smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)OC(=O)[C@H](CC=O)NC(=O)OCc1ccccc1 22053611 PCYZDYXUDRDZHG-ZDUSSCGKSA-N 307.346 2.212 30 40 DEEB in-vitro CS(=O)(=O)/N=C(\O)CCc1ccccc1OC(F)(F)F 67600056 XVBOIMNIKVDVRP-UHFFFAOYSA-N 311.281 2.434 30 40 DEEB Cc1csc([C@@H](C#N)C(=O)[C@H](C(C)C)N2CCCC2=O)n1 73087321 IRRXWOXGZWNEFL-AAEUAGOBSA-N 305.403 2.275 30 40 DEEB N#Cc1ccc(/C=C/C(=O)/N=c2\[nH]nc(-c3ccccc3)[nH]2)cc1 8704857 YHCVFVGQRMQCDJ-ZHACJKMWSA-N 315.336 2.417 30 40 DEEB N#Cc1cccc(S(=O)(=O)CCN2C[C@H]3CC=CC[C@@H]3C2)c1 95973833 OCGJVZHNFXRLPU-HZPDHXFCSA-N 316.426 2.230 30 40 DEEB COC(=O)[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21 89227483 AVDQARHOMXJOCP-CQSZACIVSA-N 323.352 2.204 30 40 DEEB COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1c[nH]c(C#N)c1 195556861 URGVBWBXZOCIEB-LBPRGKRZSA-N 311.341 2.090 30 40 DEEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)/C=C/c2ccco2)C1 225479054 NJFNZIYJZUUAHQ-GJBLVYBDSA-N 324.340 2.024 30 40 DEEB N#CCc1cccc(C(=O)NCCNC(=O)CC2CCCC2)c1 69656439 ZMLCTPRGLYPTCW-UHFFFAOYSA-N 313.401 2.179 30 40 DEEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)C(O)=NC1=S 496288 JOERLLOSCJBBPG-FMIVXFBMSA-N 302.355 2.348 30 40 DEEB C=CCO[C@@H]1CCN(C(=O)C2CC(C)C2)[C@H]1Cc1cnn(C)c1 1614935239 REKANXJHCWGYAH-MHVXSEJMSA-N 317.433 2.181 30 40 DEEB C[C@@H]1CCCC[C@@H]1NC(=O)CON=C1CCC2(CC1)OCCO2 47538859 ANOFSNFKPQKVMS-HIFRSBDPSA-N 324.421 2.371 30 40 DEEB Cc1c(C(=O)O[C@@H](C)C#N)nnn1-c1cccc2cnccc12 69699440 VOZAFAYHNHGZEZ-JTQLQIEISA-N 307.313 2.193 30 40 DEEB N#Cc1ccc(OC[C@H](O)Cn2ccc(C(F)(F)F)n2)cc1 95974730 YXEOQRXEUCYBSG-LLVKDONJSA-N 311.263 2.213 30 40 DEEB CC[C@@H](CN/C(=N/C)NCc1ccon1)Oc1ccccc1 95965033 WTNWFXZOIMYYBG-AWEZNQCLSA-N 302.378 2.197 30 40 DEEB CC(C)(C)OC(=O)N1CCC(Cn2cnc(C#N)c2C#N)CC1 195565523 PDUDPAVQDUOXQZ-UHFFFAOYSA-N 315.377 2.274 30 40 DEEB N#Cc1cc(N2CCC[C@@H](N3CCNC3=O)C2)c2ccccc2n1 96429257 PEOHJULKNLKXDQ-CQSZACIVSA-N 321.384 2.100 30 40 DEEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1 13303993 DYSQLYVZGCCSEQ-CXUHLZMHSA-N 302.290 2.453 30 40 DEEB Cc1ccc(-n2ccn3c(SCC#N)nnc3c2=O)c(C)c1 2298133958 FXJUFWCXKTYQTL-UHFFFAOYSA-N 311.370 2.113 30 40 DEEB Cc1cc(C(=O)N[C@](C)(C#N)COc2ccc(F)c(F)c2)[nH]n1 95431787 JSQPLLZPLAZNTH-OAHLLOKOSA-N 320.299 2.087 30 40 DEEB C=C(Br)CNC(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 119519342 XGVKMKFMXBRAAF-GHMZBOCLSA-N 303.200 2.152 30 40 DEEB COc1ccccc1/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496740 QEDDBNBORTXCCH-UHFFFAOYSA-N 316.338 2.260 30 40 DEEB N#CC1(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)CCCC1 65457841 CVSKDACSVQHYCH-UHFFFAOYSA-N 318.808 2.468 30 40 DEEB C#CC(CC)(CC)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 7780817 HBVZZOAQFXJPKT-UHFFFAOYSA-N 323.396 2.265 30 40 DEEB CC#CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)cc1 97164692 AROUYUOMPNOIHE-ZIAGYGMSSA-N 301.390 2.445 30 40 DEEB Cc1ccc(C(F)(F)F)cc1S(=O)(=O)NC1(C#N)CC1 89651270 KHFBEXPLYFNXPT-UHFFFAOYSA-N 304.293 2.348 30 40 DEEB CC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCC3)CC1 20547934 FUKUMWZGRQMKFU-UHFFFAOYSA-N 312.417 2.234 30 40 DEEB C[C@H]1C[C@H](CN=C(N(C)C)N(C)C)CN1Cc1ccccc1 97229342 SKFBZMQGPWJUIW-DOTOQJQBSA-N 302.466 2.376 30 40 DEEB CCn1cc(S(=O)(=O)/N=C(\O)c2ccc(C)cc2C)cn1 96453137 WMUSZXJYFOVMHI-UHFFFAOYSA-N 307.375 2.213 30 40 DEEB COc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCCC2)cc1OC 103502457 VUSUAGCPXWRALD-ZDUSSCGKSA-N 316.357 2.039 30 40 DEEB Cc1nnc(NCCCN(C)CC(F)(F)F)c(C#N)c1C 44976097 DZBNBUNNRYICBK-UHFFFAOYSA-N 301.316 2.261 30 40 DEEB N#CC1(NC(=O)c2ccc(F)cc2OC(F)F)CCOCC1 95441856 QNUIVRONSFROPZ-UHFFFAOYSA-N 314.263 2.230 30 40 DEEB CCC[C@@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 96416961 PJEVTTIDESUZHV-VIFPVBQESA-N 301.268 2.445 30 40 DEEB C=CCNC(=O)NC(=O)COc1cccc(Cl)c1Cl 4821565 PFUVEOOLQVHBDK-UHFFFAOYSA-N 303.145 2.384 30 40 DEEB C=CCNc1ncc2c(=O)n(-c3ccc(C)cc3C)c(O)nc2n1 67263920 NQMKHCAJXYWALM-UHFFFAOYSA-N 323.356 2.096 30 40 DEEB Cc1nnc(NCC[S@@](=O)Cc2ccccc2)c(C#N)c1C 69777707 WUMSCGSWPDZHBY-QFIPXVFZSA-N 314.414 2.326 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)NC1(C(=O)O)CCCCC1 69893503 RCAKGTWSUMMRPP-LBPRGKRZSA-N 316.357 2.229 30 40 DEEB N#Cc1cccnc1N1CCc2c(cccc2N2CCOC2=O)C1 96429798 ZOBVLJKINLRJDX-UHFFFAOYSA-N 320.352 2.473 30 40 DEEB CNc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F 201707080 MRIOLSQISBFDAP-UHFFFAOYSA-N 302.105 2.441 30 40 DEEB Oc1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1 6223167 POQPXHRKLFLVPF-LICLKQGHSA-N 301.371 2.096 30 40 DEEB N#Cc1ccc(C(=O)N2CCC(Nc3ccncn3)CC2)cc1 1888853858 JXIFNLXNTLMVPZ-UHFFFAOYSA-N 307.357 2.065 30 40 DEEB C#CCNC(=O)CNC(=O)Nc1c(CC)ccc(Cl)c1CC 51584841 RGJKQZOEGHEJRK-UHFFFAOYSA-N 321.808 2.336 30 40 DEEB COc1ccc2c(c1)C(=NNC(N)=S)c1cc(OC)ccc1-2 257863 INZNSUNNNRXCLG-UHFFFAOYSA-N 313.382 2.270 30 40 DEEB CC(C)(C)NC(=O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 103262178 SJGJFVUIWVNDIL-UHFFFAOYSA-N 317.776 2.441 30 40 DEEB CCc1nc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cs1 58015116 YHUMBEMUCGIROG-UHFFFAOYSA-N 321.427 2.398 30 40 DEEB CC[C@H](C#N)NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 69455922 VALALNVKOMVTJM-GOEBONIOSA-N 303.381 2.456 30 40 DEEB COc1cn(-c2ccccc2)nc1C(=O)N(C)C1(C#N)CCC1 65495329 PQLTZCCFUOTWHN-UHFFFAOYSA-N 310.357 2.399 30 40 DEEB C=CCn1c(SCC(=O)NCCC#N)nc2ccccc21 5618832 NFHICLDRULQWTA-UHFFFAOYSA-N 300.387 2.344 30 40 DEEB N#Cc1ccccc1CSc1nnc(SCC(N)=O)s1 19067566 OGHNVWBBAGHJGC-UHFFFAOYSA-N 322.440 2.279 30 40 DEEB COCC(=O)N1CCC(Nc2c(Cl)cccc2C#N)CC1 83897777 BXCYIMZDHTZNCI-UHFFFAOYSA-N 307.781 2.261 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 218202141 LFPDCPLQBOEOAD-SDDRHHMPSA-N 314.204 2.489 30 40 DEEB NC(=O)N1CCC[C@H](C(=O)OCC#Cc2ccc(Cl)cc2)C1 96453077 AWOJEAWFSDKRAZ-ZDUSSCGKSA-N 320.776 2.025 30 40 DEEB C=CCOCc1cncc2c1CCN(c1cc(OC)ncn1)C2 247926916 ZUBDBWRPQJVUTI-UHFFFAOYSA-N 312.373 2.146 30 40 DEEB C=CCN(CC=C)C(=O)CCC(=O)OCC(F)(F)C(F)F 5225011 CXROSGXUIFKURX-UHFFFAOYSA-N 311.275 2.411 30 40 DEEB O=c1[nH]c(Cl)c(/C=N/NC(=S)Nc2ccccc2)s1 16489935 QKSKKBFCKNVMHN-AWNIVKPZSA-N 312.807 2.410 30 40 DEEB Cn1ncc2c(N3CCC(C#N)(c4ccccc4)CC3)ncnc21 1888926080 HSBPAISWTGBGHZ-UHFFFAOYSA-N 318.384 2.425 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)COC(C)C)cc1C 49135679 LUKKTYXLQIOAEZ-UHFFFAOYSA-N 301.364 2.074 30 40 DEEB O=S(=O)(CCCF)/N=C(\O)c1ccccc1-c1cncnc1 80318632 RIBYHOGVKNVBAR-UHFFFAOYSA-N 323.349 2.138 30 40 DEEB N#C[C@@]1(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CCSC1 96461561 SKTPMTHECIPLME-HNNXBMFYSA-N 324.352 2.443 30 40 DEEB NC(=O)c1ccc(C(=O)OCC#Cc2ccc(Cl)cc2)cn1 75094450 MESWTEKAUZDESY-UHFFFAOYSA-N 314.728 2.042 30 40 DEEB CS(=O)(=O)Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1F 83984726 IAJIYLHQZDLYEB-UHFFFAOYSA-N 324.377 2.393 30 40 DEEB C#CCN1C(=O)S/C(=C/c2ccc(OC)cc2OC)C1=O 408918013 FASXKFSBMIQAEV-MDWZMJQESA-N 303.339 2.373 30 40 DEEB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)CC#N 79047251 JIPZNVKNRYFMQB-QWRGUYRKSA-N 307.781 2.219 30 40 DEEB CS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(Br)cc1 218190860 HWTSBABURSBTHM-VWYCJHECSA-N 300.177 2.099 30 40 DEEB Cc1cccc(Cc2c(N)cc(C#N)n2CC(=O)NC(C)C)c1 225857640 MGVDXLBXTHKNDS-UHFFFAOYSA-N 310.401 2.366 30 40 DEEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC 225653543 VTYBBHMDSNFEJN-HZSPNIEDSA-N 313.806 2.397 30 40 DEEB CCCN(CC#N)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2 40158282 UEJNDQIZQVNDBM-UHFFFAOYSA-N 311.288 2.182 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)Cc1ccccc1 96041337 CJZBVWQPZRVEHL-BQFCYCMXSA-N 301.386 2.190 30 40 DEEB N#Cc1ccccc1Cn1cnc2cc([N+](=O)[O-])ccc2c1=O 5936304 WXCHHVUQRPWPDX-UHFFFAOYSA-N 306.281 2.225 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 18053853 JUDYCZJTGIMVGQ-CRJCFHLZSA-N 323.348 2.480 30 40 DEEB N#Cc1nc(N2CCC[C@H](CN3CCOCC3)C2)ccc1Cl 96429485 FXSCQFZGMGJVRF-CYBMUJFWSA-N 320.824 2.155 30 40 DEEB C=CCN/C(=N/CC)NCc1cccc(C(=O)N2CCCC2)c1 71804101 JJDUXIVLXLHPDE-UHFFFAOYSA-N 314.433 2.164 30 40 DEEB N#CCc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1 71863386 XWLQPHPVTDDXBM-UHFFFAOYSA-N 321.384 2.259 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1Cn1cccn1 70005364 VANNRXRERBGZOL-GOEBONIOSA-N 324.384 2.213 30 40 DEEB C=CCn1nnnc1S[C@@H](C)c1cn(-c2ccccc2)nn1 84667520 OUOGRERZHDFDQZ-NSHDSACASA-N 313.390 2.293 30 40 DEEB CCOCn1nc(C)c(C[C@@H](C)C(=O)N[C@@H](CC)CC#N)c1C 521396341 OMDXFDULVJYWIJ-DOMZBBRYSA-N 320.437 2.481 30 40 DEEB O=C(CSc1ccc(F)cc1)NCC#CCN1CCCC1 85470551 ANDLHWBVAYLXKP-UHFFFAOYSA-N 306.406 2.133 30 40 DEEB COc1ccc(C(=O)Cn2ccc(C)c(C#N)c2=O)cc1F 97094747 XDWOULUWWIFAJC-UHFFFAOYSA-N 300.289 2.059 30 40 DEEB CS(=O)(=O)N1CCC[C@H](CSc2ccc(C#N)cc2)C1 96461142 SHXXZNFZSBGASV-ZDUSSCGKSA-N 310.444 2.322 30 40 DEEB N#Cc1ccnc(C(=O)N2CCC(Cc3cccnc3)CC2)c1 332104645 GNRGSWTVUDCXSS-UHFFFAOYSA-N 306.369 2.443 30 40 DEEB Cc1nc(COc2ccc(Nc3nccnc3C#N)cc2)no1 69807670 QMSRQYMKINDNCC-UHFFFAOYSA-N 308.301 2.362 30 40 DEEB CC/N=C(\NCc1nc(C)cs1)NC[C@H]1CCN(C(C)C)C1 75583548 BCBWDTYEBMSAAD-CQSZACIVSA-N 323.510 2.237 30 40 DEEB CN(c1nccnc1C#N)[C@@H]1CCCN(Cc2ccccc2)C1 80607635 RQVDFIIKURTOES-MRXNPFEDSA-N 307.401 2.449 30 40 DEEB COc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1 52189449 QRVGTENSSCCHFW-UHFFFAOYSA-N 309.373 2.074 30 40 DEEB COCc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 23047819 DKUGJKJNCIXNMS-KRWDZBQOSA-N 318.373 2.044 30 40 DEEB O=C(Cn1cccn1)Nc1cccc(C#Cc2ccccn2)c1 32963651 QZPUHEREWMYKSA-UHFFFAOYSA-N 302.337 2.317 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 105644711 OEYOCDUSDWDWKZ-GLSKMGRASA-N 310.353 2.226 30 40 DEEB CC[C@@H]1CO[C@H](C)CN1C(=O)[C@H](C)Oc1ccc(C#N)cc1 104660412 PDMNKDUEUZIREJ-VNHYZAJKSA-N 302.374 2.351 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1 3246812 OAZRMUSIDGTQHQ-UHFFFAOYSA-N 300.339 2.093 30 40 DEEB COc1cc(C#N)ccc1OCc1nc2ccccc2c(=O)n1C 48366802 UTUCDYDLYHBSAO-UHFFFAOYSA-N 321.336 2.393 30 40 DEEB C=CCO[C@@H](C)C(=O)N[C@]1(C(=O)OCC)CCc2ccccc21 70988946 JCEMPFOKUFHFOY-SCLBCKFNSA-N 317.385 2.099 30 40 DEEB C=CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2)c1 408622358 NHMXEAKPRDZILE-UHFFFAOYSA-N 322.430 2.085 30 40 DEEB O=C(C#Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1 81562085 VQQWHYYVAYMVQI-UHFFFAOYSA-N 324.405 2.084 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c(F)c1 96007288 TYRWETYVHAGRBE-UHFFFAOYSA-N 321.289 2.406 30 40 DEEB C[C@H]1CN([C@H](C)CNC(=O)Nc2ccc(C#N)cc2)C[C@H](C)O1 195528631 KHKGZFCAQZUPGU-RDBSUJKOSA-N 316.405 2.177 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O 242463432 DBBZRWMAPRVORW-BFHYXJOUSA-N 313.806 2.397 30 40 DEEB CC[C@@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1cccnc1)O2 100162105 FQCZZNYYISGEBC-NYUZSIGZSA-N 321.340 2.446 30 40 DEEB C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 102762592 INSOAVSRGQXGRZ-HZSPNIEDSA-N 302.761 2.455 30 40 DEEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F 102755798 MFQXQMJAFBNILM-FRRDWIJNSA-N 306.312 2.302 30 40 DEEB C=CCO[C@@H](C)C(=O)Nc1ccnn1-c1ccc([N+](=O)[O-])cc1 68104246 JXUPLLNBEINIIR-NSHDSACASA-N 316.317 2.310 30 40 DEEB CSc1ccc(C#N)cc1NC(=O)[C@@H]1CC(=O)N(C2CC2)C1 69583954 BYWJOXONTDGMOR-LLVKDONJSA-N 315.398 2.230 30 40 DEEB C[C@H](C#N)CNC(=O)[C@H](C)Oc1ccccc1Br 71900256 PDVVMCUHSMWUCM-ZJUUUORDSA-N 311.179 2.492 30 40 DEEB N#CC1(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)CCCC1 97143857 HSPZQNADZRLRLP-UHFFFAOYSA-N 309.373 2.214 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O 39556769 YNIPMFJZUYJUPQ-GXDHUFHOSA-N 306.325 2.244 30 40 DEEB N#CCCN(c1ccccc1)S(=O)(=O)C[C@@H]1CCCCO1 76937440 ORCCVROGCSNTHX-HNNXBMFYSA-N 308.403 2.306 30 40 DEEB CS(=O)(=O)c1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1 95096126 OZSHQBCGGHVPPA-GXSJLCMTSA-N 310.293 2.109 30 40 DEEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C1CC1)N1CCCC1 97376428 NQILNFRBLHGBNC-DOTOQJQBSA-N 313.401 2.250 30 40 DEEB Cc1ccccc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1 17053210 LKWVDMUZEQCGQA-GRSHGNNSSA-N 315.352 2.207 30 40 DEEB C/N=C1/S/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)N1C 5017889 RCQISXXUMKXLKZ-FOOCVSSQSA-N 322.386 2.244 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1 4103246 FSIGWVYFRVOKRV-CQSZACIVSA-N 307.321 2.147 30 40 DEEB C[C@@H]1CN(C(C)(C)CNC(=O)c2cccc(C#N)c2)C[C@@H](C)O1 21049518 KVUBJSVBQVXDBC-ZIAGYGMSSA-N 315.417 2.176 30 40 DEEB N#C[C@@H](C(=O)c1ccc2c(c1)OCO2)C(=O)c1cc(C2CC2)[nH]n1 103503237 NOVHOXCEGKFXCM-NSHDSACASA-N 323.308 2.221 30 40 DEEB C=CCO/N=C1\CC(C)(C)[C@H](C(=O)OC)C(=O)[C@H]1C(=O)CCC 101511018 PGNIJSXGOBLLOU-RFKJHBGOSA-N 323.389 2.319 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1 3253712 YCELQOBUQVXEOZ-UHFFFAOYSA-N 306.321 2.304 30 40 DEEB Nc1nc(N)nc(N/N=C/c2cccc(Oc3ccccc3)c2)n1 5684421 YKCBNINIZZZBMO-VXLYETTFSA-N 321.344 2.274 30 40 DEEB CCN(CCC#N)S(=O)(=O)c1cc(Cl)cc2c1OCC2 96009899 GJSHIPAXWBSSNJ-UHFFFAOYSA-N 314.794 2.199 30 40 DEEB C#CCN1CCCC[C@@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 75137917 NTWSFAWVUQTUQA-CZUORRHYSA-N 310.401 2.228 30 40 DEEB C=CCOc1cccc(NC(=S)NCCN2CCCC2=O)c1 225812607 BLOMHONEFSEYGC-UHFFFAOYSA-N 319.430 2.160 30 40 DEEB CCNc1ccc(C#N)cc1NS(=O)(=O)N1CCC[C@H](C)C1 331258964 GRMRCMZUCSBRBJ-LBPRGKRZSA-N 322.434 2.379 30 40 DEEB O=C1c2ccccc2C(=O)C1(Br)[n+]1ccccc1 6222193 KYDWELRCHIJTJD-UHFFFAOYSA-N 303.135 2.101 30 40 DEEB C=CCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O 425105 WJNZPSGIMVFLOY-UHFFFAOYSA-N 303.387 2.082 30 40 DEEB Cc1csc(C2=C(N)N(c3ccc(N(C)C)cc3)CC2=O)n1 13690330 NPHXYFHADIANKC-UHFFFAOYSA-N 314.414 2.234 30 40 DEEB Cc1cc[n+](CC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 1669306 ZPENODWPMNZMQM-UHFFFAOYSA-N 316.221 2.097 30 40 DEEB COc1ccccc1OCCN(C)c1nnc(C)c(C)c1C#N 40555604 HJXBWGCSQWVRSK-UHFFFAOYSA-N 312.373 2.489 30 40 DEEB C#CCOc1ccc(NC(=O)N2CC[C@H](N3CC=CC3)C2)cc1 101355102 CAVMEKMGSSYPEU-INIZCTEOSA-N 311.385 2.177 30 40 DEEB C[C@@H](C#N)OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 23885180 XLRIWSFWFYZBOF-NSHDSACASA-N 319.338 2.322 30 40 DEEB CC(C)n1nccc1NC(=O)COC(=O)c1ccc(C#N)cc1 6638833 QMNYADCZKKZZMS-UHFFFAOYSA-N 312.329 2.131 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1ccccc1Br 71850161 MVGMTGTWUXINQF-BDAKNGLRSA-N 318.192 2.469 30 40 DEEB Cc1cccc(CCNc2ccc(S(N)(=O)=O)cc2C#N)c1 84210711 RARRQYIALLDROS-UHFFFAOYSA-N 315.398 2.169 30 40 DEEB COc1cccc(CC(C)(C)NS(=O)(=O)CC2(C#N)CC2)c1 195565360 FTRDFAJUTCGGOX-UHFFFAOYSA-N 322.430 2.239 30 40 DEEB CO[C@H]1CCN(C(=O)c2cccc(C#N)c2)[C@H]1Cc1ccncc1 96200745 FXFNHDIZMDRXPH-ROUUACIJSA-N 321.380 2.425 30 40 DEEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 253572812 QPZQRRFEGPFOGO-SQOSCVHDSA-N 305.337 2.309 30 40 DEEB Cc1cc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)n(C)n1 66247854 NLDSSWDAILHPAX-UHFFFAOYSA-N 310.766 2.054 30 40 DEEB CC(C)[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCS1 96428752 SFPBCVRSLQSUSG-CQSZACIVSA-N 310.444 2.320 30 40 DEEB CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ncccc3C#N)C[C@@H]2C1 193046866 YUZMWDZFIFRYFI-OKILXGFUSA-N 314.389 2.256 30 40 DEEB C=CCN1C(=O)/C(=C/c2cccc(Cl)c2)C(=O)NC1=S 446960 UBQKURQFJVUKLQ-DHZHZOJOSA-N 306.774 2.153 30 40 DEEB CC(C)N(C(=S)/N=C1/S[C@H](C)S(=O)(=O)N1C)C(C)C 104201824 DRXIXNITELOCIZ-QZOQKNACSA-N 323.509 2.101 30 40 DEEB C=C(Br)CNC(=O)Nc1ccc(C(N)=O)cc1C 49358941 LMQUMAJAOHLBSE-UHFFFAOYSA-N 312.167 2.124 30 40 DEEB C[C@H]1C[C@H]1NC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 71803229 RALBTDQQFCNNTO-WMLDXEAASA-N 312.417 2.184 30 40 DEEB C#CCN(C)Cc1nc(C2(O)CCN(CC(C)C)CC2)cs1 225469617 XZJKVLUJASCTNA-UHFFFAOYSA-N 321.490 2.148 30 40 DEEB biogenic,in-vitro CCCN(C)S(=O)(=O)/N=C(\O)c1cc2c(s1)CCC2 96482957 XXGQDOXCSXOQGN-UHFFFAOYSA-N 302.421 2.128 30 40 DEEB C=CCOCc1nnn2c1CN(Cc1csc(C)n1)CCC2 96256055 JZBFAQIBVTYNQV-UHFFFAOYSA-N 319.434 2.152 30 40 DEEB O=C(NCCCNCc1ccccc1)/C(=N\O)c1ccccc1 13119653 PDNYMQLPOPTWSS-FXBPSFAMSA-N 311.385 2.161 30 40 DEEB C=CCN1CCN(C(=O)[C@@H](C)Oc2ccccc2Cl)CC1 13321027 HWJIUFPBXAZUQG-CYBMUJFWSA-N 308.809 2.438 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C\c2cc([N+](=O)[O-])ccc2O)nc1 16385655 SXPRPUGIRHGGHA-NSIKDUERSA-N 303.234 2.050 30 40 DEEB Oc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)c(O)c1O 4476771 QFAXBPRRRVLUKR-CAOOACKPSA-N 323.312 2.101 30 40 DEEB COc1ccccc1NC(=O)[C@H](Cc1cccs1)/C(N)=N/O 4169789 WRWQMLNYQGCYDF-LLVKDONJSA-N 319.386 2.301 30 40 DEEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc2C1 79311746 IRIVYHWEEZUTSY-MJGOQNOKSA-N 311.429 2.284 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1 34875423 NTVXZCBYPCNESK-UHFFFAOYSA-N 302.311 2.057 30 40 DEEB O=S(=O)(c1ccccc1/C=N\O)c1ccccc1/C=N/O 4718842 DKTMIJHVQKUHIF-CKOAPEAFSA-N 304.327 2.136 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](OCC)[C@@]3(C)C[C@@H]12 4983298 UIFSGDQXHQSWGC-FYGYRIPASA-N 310.390 2.238 30 40 DEEB biogenic C=CCNC(=O)NC1CCN(Cc2ccc(OC)c(F)c2)CC1 57440806 MHYYVUGHZBBDIR-UHFFFAOYSA-N 321.396 2.284 30 40 DEEB Cc1oc(-c2cccs2)nc1CC(=O)n1ncc(C#N)c1N 57556279 KVYCDNRMEGLKQH-UHFFFAOYSA-N 313.342 2.245 30 40 DEEB CN(C)c1cc(CNC(=O)Nc2ccc(F)cc2C#N)ccn1 97473150 XZCSAZWWKOAXJF-UHFFFAOYSA-N 313.336 2.480 30 40 DEEB COc1ccc(C(=O)Nc2nnc(SCC#N)s2)cc1 27740060 GYGZGZZNRGZFBA-UHFFFAOYSA-N 306.372 2.415 30 40 DEEB COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 5031712 DYISXYHGGZUTHI-VHSXEESVSA-N 319.748 2.468 30 40 DEEB N#Cc1ccc(OC[C@@H](O)CN2CCc3sccc3C2)cc1 71793321 UNAJYCKWVVYZLT-HNNXBMFYSA-N 314.410 2.418 30 40 DEEB C=C(Cl)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O 9154890 SRQDTYUNXAGQEM-CYBMUJFWSA-N 309.709 2.114 30 40 DEEB CC/N=C1/S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1CC 27530331 KEGPPPZUOYXIGH-YOPQAMBCSA-N 301.371 2.321 30 40 DEEB Cc1cc(N2C[C@H](C)O[C@@]3(CCO[C@H](C)C3)C2)c(C#N)cn1 521395879 XACIXLWXSOKLRE-JKIFEVAISA-N 301.390 2.425 30 40 DEEB C[C@H]1CN(c2cccc(F)c2C#N)CCN1Cc1nccn1C 69776666 HATQUYVBJGWLOR-ZDUSSCGKSA-N 313.380 2.142 30 40 DEEB C=CCOC[C@H]1CN(C(=O)c2ccsc2)Cc2nccn2C1 96187838 JOJRPYADZBGRCG-CYBMUJFWSA-N 317.414 2.419 30 40 DEEB Cc1cc(=O)nc(N/N=C/c2ccc(N(C)C)cc2Cl)[nH]1 17014820 WRMOELYPZBAENA-LZYBPNLTSA-N 305.769 2.244 30 40 DEEB NC(=S)N/N=C(\c1ccccc1)c1ccc([N+](=O)[O-])cc1 5772291 LMPGVFZOPLIOLX-DTQAZKPQSA-N 300.343 2.180 30 40 DEEB CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C 33353091 NRVYDCPZQSYWDX-UHFFFAOYSA-N 310.423 2.023 30 40 DEEB biogenic O=C(CN1CCc2ccccc2C1)NCC#Cc1ccccc1 42242091 QELUOVRPWSEWFW-UHFFFAOYSA-N 304.393 2.213 30 40 DEEB CCOc1ccc(S(=O)(=O)/N=C(\O)C[C@H]2CCCO2)cc1 48452730 COYHXUCMCSEBJW-GFCCVEGCSA-N 313.375 2.300 30 40 DEEB NS(=O)(=O)c1cccc(N/C(S)=N\Cc2ccccc2)c1 13682956 KWCALLSWXVHSOY-UHFFFAOYSA-N 321.427 2.232 30 40 DEEB C=CCCO[C@H](C)C(=O)NCCc1ccc2c(c1)OCCO2 65541215 VSFDKZFDYRJUNN-CYBMUJFWSA-N 305.374 2.098 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)N[C@H](C)c1nncn1C 65606189 BURJRRMHCQOISW-CQSZACIVSA-N 313.405 2.316 30 40 DEEB Cc1cc(N)nc(SCCC(=O)Nc2ccccc2C#N)n1 69515823 IDOYUQMVLDZCCD-UHFFFAOYSA-N 313.386 2.360 30 40 DEEB CC(=O)Nc1cccc(NS(=O)(=O)c2ccccc2C#N)c1 9468201 PWNOVOJMJLDTGN-UHFFFAOYSA-N 315.354 2.317 30 40 DEEB C#CCN1CCCC[C@@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 75137916 NTWSFAWVUQTUQA-XJKSGUPXSA-N 310.401 2.228 30 40 DEEB C[C@@H]1CN(c2ccc(C(F)(F)F)cc2C#N)CCS1(=O)=O 97142329 RTDBIDZKAHDCTD-SECBINFHSA-N 318.320 2.200 30 40 DEEB N#CC1(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)CC1 89800355 ZELVRWCCDCOASE-UHFFFAOYSA-N 310.357 2.231 30 40 DEEB CCCN(C)S(=O)(=O)/N=C(\O)c1cccc(F)c1Cl 89955547 NZCVLLJCLXKMHQ-UHFFFAOYSA-N 308.762 2.370 30 40 DEEB C[C@H](C1CC1)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1N 95407918 DGNOXAPLCDRVLL-SNVBAGLBSA-N 302.334 2.331 30 40 DEEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@H]1c1ccc(Cl)cc1 72448789 DQYKPYKDLXLCKU-ZDUSSCGKSA-N 318.764 2.248 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(OC)cc1 218081630 RWDYZMBBACSBOU-JYJNAYRXSA-N 323.414 2.142 30 40 DEEB CN(CC#N)[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 101120804 PSBSEJVUIFDZDB-GFCCVEGCSA-N 313.279 2.146 30 40 DEEB COc1ccc(-c2ccc(/C=N/NC(N)=S)o2)c([N+](=O)[O-])c1 5661303 QPAWBCVKZAULTQ-VIZOYTHASA-N 320.330 2.031 30 40 DEEB Cc1cc(=O)[nH]c(N/N=C/c2ccccc2Br)n1 15587606 CWZVPKMOHISAJS-VGOFMYFVSA-N 307.151 2.287 30 40 DEEB C=CCCC(=O)N1CCN(c2nc(O)c(F)c(C(C)C)n2)CC1 1888842761 TXHHOGIDVGACDA-UHFFFAOYSA-N 322.384 2.060 30 40 DEEB N#Cc1ccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)nc1 1888842754 PKSXSAWEQFWSNH-UHFFFAOYSA-N 324.363 2.086 30 40 DEEB CN(C)c1cc(C(=O)N(CCC#N)Cc2cccnc2)ccn1 58421439 DFEQZPZOMDIQJV-UHFFFAOYSA-N 309.373 2.099 30 40 DEEB CCc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1 24726016 CSKDNVRBKSEFQH-UHFFFAOYSA-N 313.386 2.224 30 40 DEEB COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 5031704 DYISXYHGGZUTHI-UWVGGRQHSA-N 319.748 2.468 30 40 DEEB Cc1[nH]nc(C(=O)N[C@H](C#N)c2ccc(Cl)cc2)c1[N+](=O)[O-] 72282077 QDUOEAHGVQCHRE-SNVBAGLBSA-N 319.708 2.274 30 40 DEEB N#Cc1ccccc1OCCN1CCN(Cc2ccncc2)CC1 95977225 OJVJFHGSSDKZKG-UHFFFAOYSA-N 322.412 2.150 30 40 DEEB CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 70462088 SRTGAWOUSODMLG-UHFFFAOYSA-N 316.361 2.161 30 40 DEEB C=CCN(CC=C)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 40165645 SHKIVVQPOHFWLE-UHFFFAOYSA-N 307.357 2.287 30 40 DEEB COCCN(CCC#N)S(=O)(=O)/C=C/c1ccc(C)cc1 69352005 CIGRPZVOBVFZDP-MDWZMJQESA-N 308.403 2.158 30 40 DEEB C=C(Br)CNC(=O)N(C)CC1(N(C)C)CCC1 195572527 AHCBQKBFDOJAGV-UHFFFAOYSA-N 304.232 2.021 30 40 DEEB C[C@H](C(=O)Nc1nccs1)N(C)Cc1cccc(C#N)c1 26329955 LOUQXRDRXRCGJG-LLVKDONJSA-N 300.387 2.474 30 40 DEEB O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)/C(=C(\O)c2ccccc2)C1=O 102801795 DKOPNYSHOIIYHL-MRPLLJTBSA-N 324.292 2.304 30 40 DEEB CC(C)c1nncn1CCNc1cc([N+](=O)[O-])ccc1C#N 80229898 YXADBTQBQOTPIQ-UHFFFAOYSA-N 300.322 2.293 30 40 DEEB C=CCNC(=O)[C@H](C)Nc1ccc(F)c(NC(=O)C2CC2)c1 32771704 YKYYMMDMXWOWCQ-JTQLQIEISA-N 305.353 2.277 30 40 DEEB C[C@H]1CCCCN1[C@H](C)CNS(=O)(=O)c1cccc(C#N)c1 105579282 STQGUWGLXYGXJY-UONOGXRCSA-N 321.446 2.099 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H](C)c1cccc(O)c1 106849217 NGFWYPVAGOLFEX-CXAGYDPISA-N 303.406 2.439 30 40 DEEB N#CC1(NC(=O)CN2CCc3sccc3C2)CCCCC1 44894492 GQEIIXRJZHATET-UHFFFAOYSA-N 303.431 2.449 30 40 DEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2C#N)n(CCC#N)n1 58226673 PSTKXWHSTSTAST-CYBMUJFWSA-N 323.356 2.383 30 40 DEEB C#CCN1CCC(C(=O)N[C@H](C)COc2cccc(C)c2)CC1 58290818 ZWNUIMRJUNDOHG-MRXNPFEDSA-N 314.429 2.224 30 40 DEEB C[C@@H](C#N)CN(C)Cn1nc(-c2ccncc2)n(C)c1=S 48343165 LSUXCJFSODMODF-NSHDSACASA-N 302.407 2.062 30 40 DEEB Cc1nc(C)c(C(=O)/C=C/c2cnn(-c3ccccc3)c2)c(=O)[nH]1 12849188 ILYGXMPUVQPDOF-CMDGGOBGSA-N 320.352 2.469 30 40 DEEB CCC[C@H](C#N)NC(=O)C[C@@H]1CCCN(C(=O)NCC(C)C)C1 96420732 ANLHRFGWRDMGKA-LSDHHAIUSA-N 322.453 2.263 30 40 DEEB CCOC(=O)C1CCN(/C(=N/C)NCc2ccccc2)CC1 75611814 TVOGNRAJDHJIJT-UHFFFAOYSA-N 303.406 2.037 30 40 DEEB N#Cc1cc(N2CCC[C@H](N3CCNC3=O)C2)nc2ccccc12 96412856 BUKAXAVEWFHPIR-AWEZNQCLSA-N 321.384 2.100 30 40 DEEB C=CCCC(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1 96122147 YNKPVALTYONXLI-UHFFFAOYSA-N 313.806 2.291 30 40 DEEB Cc1cc(C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)nn1C 330577812 NMRWBDVSPDBLFP-UHFFFAOYSA-N 324.384 2.284 30 40 DEEB CC1(C)CC(=O)C2=C(O1)C(=O)O[C@H]2c1ccc([N+](=O)[O-])cc1 5699030 FLAACZQRBQSNCC-LBPRGKRZSA-N 303.270 2.215 30 40 DEEB C=CCn1c(C)nnc1SCC(=O)Nc1nc(C)cs1 12851243 BAXBHKBPIVBIIL-UHFFFAOYSA-N 309.420 2.268 30 40 DEEB COc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C=C2C)cc1 5232203 IJLFBBSTFIBCBZ-JQIJEIRASA-N 305.355 2.300 30 40 DEEB N#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCCO3)c1 3273111 RFUCHJZWTJWMHT-UHFFFAOYSA-N 309.325 2.380 30 40 DEEB Cc1cc(NC(=O)CO/N=C(/N)Cc2ccccc2Cl)no1 58342545 SGPULAFFQMVYQC-UHFFFAOYSA-N 322.752 2.106 30 40 DEEB Cn1cc(S(=O)(=O)/N=C(\O)C2(c3ccccc3)CCC2)cn1 48676129 ZFQLHYXVFYWAPA-UHFFFAOYSA-N 319.386 2.187 30 40 DEEB N/C(=N/S(=O)(=O)c1ccc(Cl)s1)c1ccccc1 13661301 DIMKDCIIYCUACE-UHFFFAOYSA-N 300.792 2.496 30 40 DEEB Cc1ccc(CNC(=O)NCC(=O)Nc2cccc(C#N)c2)cc1 14282677 XUYOEMZMZMVRSG-UHFFFAOYSA-N 322.368 2.305 30 40 DEEB C[C@H]1C[C@@H]1NC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 71803227 RALBTDQQFCNNTO-YOEHRIQHSA-N 312.417 2.184 30 40 DEEB C=CCn1cnc2ccc(I)cc2c1=O 71905194 XVIUXDJEIWNMDA-UHFFFAOYSA-N 312.110 2.187 30 40 DEEB C=CCN/C(S)=N/N=C(\C)c1cc(OC)c(OC)c(OC)c1 8691175 YCYPLVIIEHKTCP-LICLKQGHSA-N 323.418 2.498 30 40 DEEB CC/N=C(/NCCN1CCC(OC)CC1)NC[C@@H]1CC=CCC1 97021581 BZEBVYCDLRDYKC-MRXNPFEDSA-N 322.497 2.009 30 40 DEEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2cccc(F)c2)CC1 70462110 XQIAYZABICTYAU-UHFFFAOYSA-N 324.359 2.242 30 40 DEEB CCc1cc(=O)n(Cc2ccc(C#N)cc2Br)cn1 195552759 RPMRKWGENURWRB-UHFFFAOYSA-N 318.174 2.488 30 40 DEEB COc1ccc(/N=C(\N)Nc2ncccc2[N+](=O)[O-])c(OC)c1 225241865 VWKHVVHIBNLBBY-UHFFFAOYSA-N 317.305 2.065 30 40 DEEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccc(C)s1 96060501 TZHKHOUJPFALFP-OAHLLOKOSA-N 318.446 2.487 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cc(C)[nH]c1C 96042049 VCYOCFTZXFEGTO-HRCADAONSA-N 304.390 2.206 30 40 DEEB C=C(C)CNC(=O)NC[C@H](c1cccc(F)c1)N1CCOCC1 156351923 HHAKASGUJSXFBI-MRXNPFEDSA-N 321.396 2.074 30 40 DEEB COP(=O)(OC)/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 17064399 DPSPXPQVKFNVGE-ZRDIBKRKSA-N 320.307 2.093 30 40 DEEB CC(C)NCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 1671320 WOSOYAXCYXWQSQ-UHFFFAOYSA-N 306.793 2.494 30 40 DEEB C#CCOc1ccc(C(=O)NC2(C#N)CCSCC2)cc1 96484922 HPOSNGFKVXTHQQ-UHFFFAOYSA-N 300.383 2.218 30 40 DEEB CN(Cc1ccccn1)C(=O)NCCOc1ccc(C#N)cc1 80468680 QUODQGBQNMIDFR-UHFFFAOYSA-N 310.357 2.174 30 40 DEEB C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1cnc(C#N)n1 12903299 BXAPUSDNJVPILJ-UHFFFAOYSA-N 321.793 2.079 30 40 DEEB C#CCOc1ccc(/C=C2\NC(=S)N(CCC)C2=O)cc1 3662903 DKPHLMWOJUWQOU-KAMYIIQDSA-N 300.383 2.166 30 40 DEEB N#Cc1cccc(CNS(=O)(=O)Cc2ccccc2F)c1 65611318 AGXYGTRBXIPRCM-UHFFFAOYSA-N 304.346 2.317 30 40 DEEB CC(C)Cc1ccc([C@@H](C)NC(=O)Cn2cnnc2C#N)cc1 9513287 HVFDNHNAHASRNP-CYBMUJFWSA-N 311.389 2.226 30 40 DEEB C[C@@H](O)CNC(=O)c1cccc(OCc2ccccc2C#N)c1 72020939 WZWIBAZAINNLAQ-CYBMUJFWSA-N 310.353 2.248 30 40 DEEB CCCC(=O)Nc1cccc(NCC(=O)N(C)CCC#N)c1 88524609 HHTNICMVOMIAKK-UHFFFAOYSA-N 302.378 2.209 30 40 DEEB Cc1[nH]nc(C(=O)N2CCC[C@@]3(CCCCO3)[C@@H]2C#N)c1C 329021535 SWOJHGQHNFXINO-BBRMVZONSA-N 302.378 2.094 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/C2CCC(O)CC2)c([N+](=O)[O-])c1 71785560 GKYBDGFKUXURPP-RIYZIHGNSA-N 308.294 2.452 30 40 DEEB N#Cc1cccc(OCCN2CCN(c3nccs3)CC2)c1 43117117 QEBBAAKTKWDDGT-UHFFFAOYSA-N 314.414 2.216 30 40 DEEB C#CCN1C(=O)/C(=N/OCC)c2cc(Br)ccc21 57782615 XSNXXCYYCWYFET-NTCAYCPXSA-N 307.147 2.170 30 40 DEEB C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)[C@@H](OC(C)=O)C[C@@H]12 5432531 HDGJZUYCLFNJBX-GCUJQHFUSA-N 306.358 2.351 30 40 DEEB Cc1cc(N2CCN(c3ncc(C#N)cc3Cl)CC2)ncn1 1776009879 WEGDFPYWGUQJBG-UHFFFAOYSA-N 314.780 2.032 30 40 DEEB CC(=O)NCCCCC/C(O)=N/S(=O)(=O)c1cccs1 48427468 IHYNMGOQOQHPNI-UHFFFAOYSA-N 318.420 2.090 30 40 DEEB CCOC(=O)[C@H](C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5326210 UGCIJWMHXLSZSU-JLDJTVBFSA-N 324.293 2.490 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(C)(=O)=O 218375990 QEYLAYSHAPJFHL-PMPSAXMXSA-N 307.415 2.306 30 40 DEEB C#CCNC(=O)C1CCN(c2nc3ccccc3n2CC=C)CC1 12116482 LKOJHLGKYBBGKK-UHFFFAOYSA-N 322.412 2.188 30 40 DEEB N#C[C@@H](C(=O)CCc1c[nH]c2ccccc12)C(=O)N1CCCC1 103259656 HEVUTYZAMLOWSJ-HNNXBMFYSA-N 309.369 2.432 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 50206183 OVJICRWKZZKSTK-IJLUTSLNSA-N 321.174 2.007 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C=CC[C@H]23)cc1 7951220 VEXUGYTVJLHPRF-ONWTXVAASA-N 306.387 2.316 30 40 DEEB Cc1ccc(S(=O)(=O)O[C@@]23CC[C@@H]4C[C@H]2CC[C@@]43O)cc1 100882710 OUQYXICAGIWFHJ-XOUADPBQSA-N 308.399 2.394 30 40 DEEB COCCn1cnnc1S[C@H](C#N)Cc1ccc(C)cc1 8394288 HEPPSBQTIBQVKT-AWEZNQCLSA-N 302.403 2.460 30 40 DEEB CCC[C@H](C#N)NC(=O)c1cc(N2CCCC2=O)ccc1F 96423640 WTFNZKSXKLXWNH-LLVKDONJSA-N 303.337 2.375 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1Cn1cccn1 70005368 VANNRXRERBGZOL-GDBMZVCRSA-N 324.384 2.213 30 40 DEEB C=CCN(CC(F)(F)F)C(=O)c1ccc(S(C)(=O)=O)cc1 65523117 BZCPQDOFVYNVNI-UHFFFAOYSA-N 321.320 2.281 30 40 DEEB N#Cc1ccc(C(=O)NCc2ccc(N3CCCC3)nc2)cc1 31314150 JHROFKGHQFWLEP-UHFFFAOYSA-N 306.369 2.483 30 40 DEEB C=CCN(C(=O)c1cn(C[C@H]2CCOC2)nn1)c1ccccc1 529405456 XULJNLDKSPLHDG-CQSZACIVSA-N 312.373 2.147 30 40 DEEB Cc1nc(-c2nc[nH]n2)sc1C(=O)O[C@@H]1CCCC[C@H]1C#N 96409087 YXHBIZVEGITGBL-VHSXEESVSA-N 317.374 2.476 30 40 DEEB CN(C(=O)c1ccc(C#N)cc1)c1nnc([C@@H]2CCOC2)s1 1348806 RIQSZSGEPGCCRB-GFCCVEGCSA-N 314.370 2.190 30 40 DEEB CCCN1C(=O)N[C@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C 10355500 MQXMLFZWNWPMHD-OAHLLOKOSA-N 313.357 2.482 30 40 DEEB CC(C)S(=O)(=O)c1ccccc1C(=O)N(C)C[C@@H](C)C#N 58308908 ZFXLSHASSHBVAY-LBPRGKRZSA-N 308.403 2.100 30 40 DEEB Cc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1 32170332 SKETUKXGUWNDBU-GRSHGNNSSA-N 315.352 2.207 30 40 DEEB COc1ccc(/C=C2/NS(=O)(=O)c3ccccc3C2=O)cc1 4500000 FXVGWDOEJVAEDD-GXDHUFHOSA-N 315.350 2.211 30 40 DEEB C=C(C)CN1CCC(N/C(=N\C)NCCc2ccco2)CC1 97141385 LZTGEKMBUXHYPS-UHFFFAOYSA-N 304.438 2.028 30 40 DEEB CSCCN/C(=N/C1CCOCC1)NCc1ccccc1 95405071 XAFIPXDWUKQJIP-UHFFFAOYSA-N 307.463 2.264 30 40 DEEB CCn1nncc1CNC(=O)Nc1ccc(CC#N)cc1Cl 529104701 FGHKKWVIIZVMHD-UHFFFAOYSA-N 318.768 2.339 30 40 DEEB CN(CC#CCNC(=O)Cc1ccccc1)Cc1ccccc1 85470615 OPNWIWXAQIXIIO-UHFFFAOYSA-N 306.409 2.481 30 40 DEEB C=C(C)CNC(=S)N1CCC[C@@H](C(=O)N2CCC(C)CC2)C1 63875786 DUKQMVKRJAUODM-OAHLLOKOSA-N 323.506 2.408 30 40 DEEB C=C1[C@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@@]2(C)CC[C@H]1OC(C)=O 15057408 GYTSMBNRXNOQKU-ODVANORSSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1 100058668 XPQVEXHNVYPCAX-FBSHZBFYSA-N 317.348 2.089 30 40 DEEB C#CCn1/c(=N/C(=O)CC)sc2cc(NC(C)=O)ccc21 100875850 IWNYYWNRIQUKEM-ICFOKQHNSA-N 301.371 2.132 30 40 DEEB C[C@@](O)(C#Cc1ccccc1)CN[C@@H](Cc1ccccc1)C(=O)O 3168876 ORCBEVYWESFWGQ-AZUAARDMSA-N 323.392 2.075 30 40 DEEB N#C[C@H](NC(=O)/C=C/c1ccnc2ccccc12)[C@@H]1CCOC1 95398298 JGCRHPMRQWEKLO-HVMMPBATSA-N 307.353 2.293 30 40 DEEB C=CCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 244006055 SHZKYXXOGASTKC-UHFFFAOYSA-N 306.793 2.494 30 40 DEEB COC(=O)C1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1 38847083 MRURBGOWLIFKTQ-UHFFFAOYSA-N 312.387 2.432 30 40 DEEB C[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1cccnc1)O2 100147024 RJKUKHAGEISJEX-AEKOTVAKSA-N 307.313 2.056 30 40 DEEB COc1cccc(C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)c1 103503840 ZHYPIOOHWSWHGT-OAHLLOKOSA-N 300.358 2.467 30 40 DEEB C=C(C)CN1CCC(NC(=O)N[C@H](C)c2cccnc2)CC1 78787815 MYWAYOFOICEXAS-CQSZACIVSA-N 302.422 2.482 30 40 DEEB CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2cnccn2)s1 1348964 UFFOLOQJRKWHCO-UHFFFAOYSA-N 322.353 2.143 30 40 DEEB O=C(C[n+]1ccccc1)c1ccc(I)cc1 1667002 PYZPELIVKXUDFV-UHFFFAOYSA-N 324.141 2.462 30 40 DEEB CC(C)Oc1ccc(Cl)cc1/C(O)=N/S(=O)(=O)N(C)C 49015281 IXEMTMMHQNCJDN-UHFFFAOYSA-N 320.798 2.238 30 40 DEEB CCC[C@@H](C#N)NC(=O)C[C@H]1CCCN(C(=O)NCC(C)C)C1 96420733 ANLHRFGWRDMGKA-CABCVRRESA-N 322.453 2.263 30 40 DEEB C#CCNC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 69703485 ZUUSJKJJQOPQQI-HNNXBMFYSA-N 310.319 2.190 30 40 DEEB CC(C)(C/N=C(/N)N1CCCC1)N1CCc2ccccc2C1 97001115 CKBFKBTYNDZVFN-UHFFFAOYSA-N 300.450 2.234 30 40 DEEB N#Cc1ccc(C(=O)Nc2nc(Cc3ccc(F)cc3)n[nH]2)nc1 97237373 MSCLYPPHSYATSX-UHFFFAOYSA-N 322.303 2.054 30 40 DEEB N#Cc1c(N)nc(N)nc1Nc1ccc(Br)cc1 37866060 YTCJLQXQKYMGIW-UHFFFAOYSA-N 305.139 2.019 30 40 DEEB O=C(O)[C@H](Cc1c[nH]cn1)/N=C/c1c(O)ccc2ccccc12 34762316 VNUQLWYTGZQBME-OMPOGXFXSA-N 309.325 2.383 30 40 DEEB COCCn1nc(OCc2cccc(Cl)c2)c(C#N)c1N 225838134 RMOKLXXBLHCBDY-UHFFFAOYSA-N 306.753 2.216 30 40 DEEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(Cc4ccoc4)C3)C2)n1 96047657 JXBJOFBJROCECP-FUHWJXTLSA-N 324.384 2.392 30 40 DEEB C=C(Br)Cn1cc(I)cn1 70679547 QOEABXWOPCQTHH-UHFFFAOYSA-N 312.936 2.396 30 40 DEEB CCO[C@@H]1C[C@@H](NS(=O)(=O)CCCC#N)C12CCCCC2 98018592 KFJUNTLGSMTEMD-ZIAGYGMSSA-N 314.451 2.337 30 40 DEEB N#Cc1ccsc1NC(=O)CSc1nnc2ccccn12 3505458 WRPYTSSKXYNNKC-UHFFFAOYSA-N 315.383 2.393 30 40 DEEB CC(C)Cn1nnnc1SCCOc1cccc(C#N)c1 71961658 PDPYEVSTSVPCIY-UHFFFAOYSA-N 303.391 2.372 30 40 DEEB CS[C@@H](C)CC(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 89894564 DFSXYRQXTJMACH-RYUDHWBXSA-N 312.435 2.402 30 40 DEEB COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 409407728 NYBOTPJTZRYNOA-DARAHFNDSA-N 310.353 2.145 30 40 DEEB O=[N+]([O-])c1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1 32577577 BIFPLFSONKMLAM-DHDCSXOGSA-N 323.305 2.046 30 40 DEEB C=CCn1nc(C)c(CCC(=O)NCCCn2ccnc2)c1C 72243103 CIAFUFNIYIRNOF-UHFFFAOYSA-N 315.421 2.022 30 40 DEEB S=C(N/N=C\c1ccc(Cl)cc1)N[C@@H]1CN2CCC1CC2 33705898 UFZSEFGPZSHKEC-KDVQLTRESA-N 322.865 2.232 30 40 DEEB N#Cc1ccc(NC[C@H](c2cccs2)N2CCCC2)nc1N 563419045 XJFCTNCHWRQWNZ-CYBMUJFWSA-N 313.430 2.846 30 40 DEEB Cc1nn2c(nc(-n3cnc(C#N)n3)c3ccccc32)c1Cl 14272433 GWIAEBDADCQLFI-UHFFFAOYSA-N 309.720 2.297 30 40 DEEB N#Cc1cccc(CNC[C@@H](O)CN2CCc3ccccc3C2)c1 30903517 PMWPWMBZQPIJBK-HXUWFJFHSA-N 321.424 2.067 30 40 DEEB C[C@@H](CC#N)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 53610147 QPSRAOOPUPAAEM-ZDUSSCGKSA-N 305.809 2.329 30 40 DEEB N#C[C@H]1C(=O)/C(=C\Nc2ncccn2)C(=O)C[C@H]1c1ccccc1 100938264 DVWSQFWGIWCRDF-OUEDUXPRSA-N 318.336 2.238 30 40 DEEB COC(=O)c1ccc(OCC(=O)N(CC#N)c2ccccc2)cc1 23866601 ZGQRJSIMYXXXTL-UHFFFAOYSA-N 324.336 2.409 30 40 DEEB C/C=C/C=C/C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460531 BILUFHSJOFJWAF-MQQKCMAXSA-N 312.373 2.205 30 40 DEEB CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 107023013 UGTNJTKZEXTIBI-UHFFFAOYSA-N 300.767 2.063 30 40 DEEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)C)n1 10399158 BXBZEIWKRKPLOG-UHFFFAOYSA-N 303.309 2.461 30 40 DEEB C=C(Br)CNC(=O)COc1ccc(F)cc1F 58356168 BSJNYHZCXKMMDK-UHFFFAOYSA-N 306.106 2.368 30 40 DEEB N=C1NNC(=N)C1=NNc1c(Cl)cc(Cl)cc1Cl 4477385 BMJNOCHMDWLXAR-UHFFFAOYSA-N 305.556 2.477 30 40 DEEB N#Cc1ccccc1OCCN1CCCC[C@@H]1Cn1cncn1 69629843 LAPSSBWNQIUWNI-MRXNPFEDSA-N 311.389 2.083 30 40 DEEB N#CCn1c(CN2CCc3ccccc32)nc2ccccc2c1=O 9113617 GLQMJNWVJIDFRW-UHFFFAOYSA-N 316.364 2.483 30 40 DEEB COC(=O)c1ccc(CC/C(O)=N/S(=O)(=O)C(C)C)cc1 78773270 SJIVFGCWHUZSOU-UHFFFAOYSA-N 313.375 2.101 30 40 DEEB CN(C)/C(N)=N/CCCOc1ncc(C(F)(F)F)cc1Cl 155551965 IVOGCVZCXLDYOW-UHFFFAOYSA-N 324.734 2.399 30 40 DEEB Cc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1Cl 94565 MNQWEZCWQMQERR-UHFFFAOYSA-N 303.705 2.073 30 40 DEEB N#Cc1cnn(C(=O)CCc2ncc(-c3ccccc3)o2)c1N 57556268 NEDCKOKKXSNYRC-UHFFFAOYSA-N 307.313 2.265 30 40 DEEB CC[C@H](C)Oc1ccccc1/C=C/C(=O)[C@H](C#N)C(=O)NC 103945605 OWUPBTFKKWCVPP-OKWZRIHXSA-N 300.358 2.332 30 40 DEEB N#Cc1ccc(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 408625753 ZCRZUSBYCQWOLN-JQVOGXOBSA-N 304.349 2.111 30 40 DEEB CO[C@H](CNS(=O)(=O)Cc1cccc(C#N)c1)C(C)(C)C 74973625 NRSDSMGPKUEXOH-CQSZACIVSA-N 310.419 2.039 30 40 DEEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccc(OC)cc3)CCN2C1 96054977 QHPFONJOGNFYON-SJLPKXTDSA-N 302.418 2.156 30 40 DEEB CCCS(=O)(=O)/N=C(\O)c1ccc(N2CCCC2)c(F)c1 91696814 KJEIQIGSGQKYDK-UHFFFAOYSA-N 314.382 2.470 30 40 DEEB Cc1csc2nc(CS/C(N)=N/C(C)(C)C)cc(=O)n12 29500249 QNIKVKQABJNGFQ-UHFFFAOYSA-N 310.448 2.411 30 40 DEEB COc1ccc(OC)c(N/C=C/C(=O)C2C(=O)CCCC2=O)c1 100867228 MXHIOHOEIPUUHT-CMDGGOBGSA-N 317.341 2.137 30 40 DEEB N#Cc1ccc(CN2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 32084145 KKFUJYNKCRSPSB-UHFFFAOYSA-N 322.412 2.286 30 40 DEEB COc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1C 102603506 YIMPROZARJCBEF-NBUZRDOWSA-N 300.310 2.232 30 40 DEEB CCOC(=O)C1=C(SC)NC(=O)[C@@H](C#N)C12CCCCC2 3625091 OOEARXVERAYHCN-SNVBAGLBSA-N 308.403 2.344 30 40 DEEB C[C@H](Nc1ccc(CC#N)cc1)C(=O)N1C[C@@H](C)O[C@H](C)C1 12542941 XMZMLWJECCSZAF-MCIONIFRSA-N 301.390 2.189 30 40 DEEB C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 13843819 YYIIXSRJXIYJBT-PTNGSMBKSA-N 319.342 2.297 30 40 DEEB COc1ccc(CCN2CCN(c3ccc(C#N)cn3)CC2)cc1 71821785 MNIXEEJLCHMYGD-UHFFFAOYSA-N 322.412 2.327 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C 69415617 GKUACHSTQWTYJE-JSGCOSHPSA-N 305.378 2.042 30 40 DEEB COc1ccc(C/C(N)=N/OC(=O)c2ccc(OC)cc2)cc1 85413299 OCPIPRMHDCRPGJ-UHFFFAOYSA-N 314.341 2.376 30 40 DEEB N#Cc1cc(C#N)c(SCC(=O)c2cccs2)nc1N 33926421 NOIHSFVPPWBAGL-UHFFFAOYSA-N 300.368 2.444 30 40 DEEB N#Cc1ccccc1NC(=O)C1(NC=O)C2CC3CC(C2)CC1C3 35170815 RAFJQIDFADMIJC-UHFFFAOYSA-N 323.396 2.438 30 40 DEEB CC(=O)N1CC[C@@H](Nc2ccc(Br)cc2C#N)C1 96501545 WSLRLEKHFRHRRO-GFCCVEGCSA-N 308.179 2.353 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c1 13264850 QOSRVFKFJXJBKW-UHFFFAOYSA-N 302.311 2.057 30 40 DEEB CCOC1(OCC)N=C(N)[C@@]2(C#N)C3(CCCCC3)[C@@]12C#N 93609 MHKZZGLGCXSEEQ-LSDHHAIUSA-N 302.378 2.068 30 40 DEEB CN1/C(=C\C(=O)C[C@H]2CCS(=O)(=O)C2)Sc2ccccc21 100268060 WEDPLPVXKOIWTO-BTAWCLGRSA-N 323.439 2.464 30 40 DEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 366889 YLPQNPBTLBYVEX-LBPRGKRZSA-N 310.357 2.400 30 40 DEEB N#C[C@H](C(=O)CCOCc1ccccc1)C(=O)Nc1ccccn1 103277207 ILXHWZNQELQIOQ-OAHLLOKOSA-N 323.352 2.336 30 40 DEEB CCc1nc(C)c(C(=O)NCCNc2ncccc2C#N)s1 50611390 OUDZRWUFKWQEMX-UHFFFAOYSA-N 315.402 2.123 30 40 DEEB C=CCNC(=O)CCCc1nc(-c2cccc(OC)c2)no1 4433209 VBRLEPVAVCMSJO-UHFFFAOYSA-N 301.346 2.370 30 40 DEEB CCOC(=O)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4953993 QQBHYGJZFSQZCQ-JYRVWZFOSA-N 310.266 2.244 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@@H](OCC)[C@]3(C)C[C@@H]12 4983297 UIFSGDQXHQSWGC-XOCXMNNWSA-N 310.390 2.238 30 40 DEEB CCCCCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 101162697 YLUXBBZOCVQDIS-UHFFFAOYSA-N 321.384 2.499 30 40 DEEB C=CCn1nnc(NC(=O)c2ccc(O[C@@H](C)CC)cc2)n1 10148917 YSRWCPSSPXEUAH-NSHDSACASA-N 301.350 2.289 30 40 DEEB Cc1nnc(N2CCN(Cc3ccccc3)CC2)c(C#N)c1C 24052558 BCJNQMYXBJBYFF-UHFFFAOYSA-N 307.401 2.287 30 40 DEEB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1ccccc1C#N 24175822 PRQJTHAWFPNKBG-UHFFFAOYSA-N 323.308 2.064 30 40 DEEB N#CCCN(Cc1cccnc1)Cn1c(=O)oc2ccccc21 42910530 JWBKEVIUBFIVLW-UHFFFAOYSA-N 308.341 2.363 30 40 DEEB Cc1ccc(-c2nc(C#N)c(N[C@H]3CCS(=O)(=O)C3)o2)cc1 27025920 IFAUOSMBBBLCDF-LBPRGKRZSA-N 317.370 2.121 30 40 DEEB C=CCn1nnnc1SCC(=O)c1ccc2c(c1)CCC2 64654470 VTDQMIGHLJTBPG-UHFFFAOYSA-N 300.387 2.323 30 40 DEEB C=C(Br)CN1CCNC(=O)C[C@@H]1c1ccccc1 65591857 NIRNYSQIMDLEEW-CYBMUJFWSA-N 309.207 2.458 30 40 DEEB C[C@H]1CN(S(=O)(=O)CCCCC#N)[C@@H](c2ccccc2)CO1 110633288 ZPWDMILUWBUASX-GOEBONIOSA-N 322.430 2.472 30 40 DEEB COc1ccccc1CN/N=C/c1ccc(OCC(=O)O)cc1 20761356 XVNOTANKWFWICR-VCHYOVAHSA-N 314.341 2.282 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccccc2)C1 225480857 PMGOVWVMPQCBGF-CQSZACIVSA-N 308.341 2.032 30 40 DEEB Cc1cc(NC(=O)[C@H](C)O/N=C/c2ccccc2[N+](=O)[O-])no1 15367125 LSWGELDLHWUXCS-CYANDVJASA-N 318.289 2.269 30 40 DEEB C[C@@H]1c2cccn2CCN1CC(=O)NC1(C#N)CCCCC1 29701984 WJAWTKQGQFRPHT-CQSZACIVSA-N 300.406 2.207 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1 4474989 XPQVEXHNVYPCAX-PBAMBAMUSA-N 317.348 2.089 30 40 DEEB N#Cc1cccc(CNC[C@H](O)CN2CCc3ccccc3C2)c1 30903515 PMWPWMBZQPIJBK-FQEVSTJZSA-N 321.424 2.067 30 40 DEEB CC1=C2[C@H](CCS2(=O)=O)C2=C(C1)C(=O)c1ccccc1C2=O 100742061 SVOXHSSEGDKACY-GFCCVEGCSA-N 314.362 2.475 30 40 DEEB biogenic CCOC(=O)N[C@@H](CNC(=O)c1cccc(C#N)c1)CC(C)C 31709066 VIMLSDCHVZUHFQ-OAHLLOKOSA-N 317.389 2.449 30 40 DEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 8300624 HGBQKVCQLWPMPA-YQQAZPJKSA-N 308.385 2.023 30 40 DEEB biogenic,in-vitro CN1CCC[C@@H]1[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 106661348 XXHGBSJRMBWCHF-IAGOWNOFSA-N 313.401 2.022 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc([N+](=O)[O-])cc1F 58153676 WRRJSGNZZXPKHD-CQSZACIVSA-N 309.297 2.167 30 40 DEEB N#CCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 3427339 PXFOOBIWZDPTJL-UHFFFAOYSA-N 320.304 2.163 30 40 DEEB Cc1cc(C)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 408602526 CGTWWNBWJOHTCW-UHFFFAOYSA-N 311.297 2.128 30 40 DEEB O=C1CC(c2cccs2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 9287761 ZYTFFIBJHUTQML-VXGBXAGGSA-N 316.426 2.479 30 40 DEEB CS(=O)(=O)[C@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 72293834 OMXFKVNEECXALN-AAEUAGOBSA-N 323.374 2.234 30 40 DEEB CSCCC/N=C(/NCCSC)NCc1ccco1 95962612 GIKOADZTQVCPSL-UHFFFAOYSA-N 301.481 2.431 30 40 DEEB N#Cc1cccnc1NC[C@@H]1CC(=O)N(CCc2ccccc2)C1 79061664 HXEFIHSZPWVMMO-INIZCTEOSA-N 320.396 2.456 30 40 DEEB CCc1nc(C#N)c(N2CCN(c3ccc(OC)cc3)CC2)o1 27020676 VRTPEURSKIUTLV-UHFFFAOYSA-N 312.373 2.444 30 40 DEEB CC/N=C(/NCC1=COCCO1)N(C)Cc1sccc1C 195538072 IGGZMQDBZCOUAT-UHFFFAOYSA-N 309.435 2.342 30 40 DEEB CC(C)Cn1cc(/C(O)=N/S(=O)(=O)[C@@H]2CC=CCC2)cn1 96500840 XHYJPTJINCUCNR-CYBMUJFWSA-N 311.407 2.282 30 40 DEEB COc1ccc(C#N)cc1CN1CCN(Cc2ccncc2)CC1 96489111 SHVONITYZDZKOI-UHFFFAOYSA-N 322.412 2.280 30 40 DEEB C/C(CC(=O)Nc1cccc2ccccc12)=N\NC(N)=S 4523539 XSARAYFKDPDAMZ-VCHYOVAHSA-N 300.387 2.378 30 40 DEEB CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C[n+]1ccccc1 8394332 XTAVTXFUNRCPDN-UHFFFAOYSA-N 320.756 2.194 30 40 DEEB N#Cc1c(F)cccc1NCCNC(=O)c1cccnc1S 53469049 FBANKCPYXKUZMZ-UHFFFAOYSA-N 316.361 2.223 30 40 DEEB CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N(CCC#N)CCC#N)CC2=O 100867377 PGPHVRVGPJEETH-IRXDYDNUSA-N 301.390 2.428 30 40 DEEB COC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1 47407157 WICPWRVCZVQWFF-UHFFFAOYSA-N 308.337 2.374 30 40 DEEB CN(CCC#N)C(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 58216786 QMGNSZGYGIDKTO-NSHDSACASA-N 305.765 2.065 30 40 DEEB CN(c1ccccn1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 48375292 XSKOCRCSDUUJJE-UHFFFAOYSA-N 307.762 2.432 30 40 DEEB CCN(C[C@@H](C)C#N)CN1C(=O)OC[C@@H]1Cc1ccccc1 69921314 RWCONIKZGHCLMF-HOCLYGCPSA-N 301.390 2.489 30 40 DEEB C/N=C(/NCCc1cn2cccc(C)c2n1)N1CCC[C@@H](C)C1 86564082 GIXTXIIDDRECJY-CQSZACIVSA-N 313.449 2.493 30 40 DEEB Cc1nc(CN(C)c2ncnc3c2cnn3CCC#N)cs1 97199798 UEZKRVIYVSJFAL-UHFFFAOYSA-N 313.390 2.141 30 40 DEEB N#CCCn1ncc2c(Nc3ccc4[nH]ncc4c3)ncnc21 97199982 CLZIXFACDJCJGM-UHFFFAOYSA-N 304.317 2.360 30 40 DEEB Cc1cc(NC(=O)CCn2ncnc2-c2cccc(C#N)c2)no1 76065290 OVPXCVOPYSQIKJ-UHFFFAOYSA-N 322.328 2.142 30 40 DEEB CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC)cc2)C1=O 33286487 COAZZWSXOYIXME-UVTDQMKNSA-N 301.342 2.436 30 40 DEEB N#Cc1ccc(CN2CCN(C(=O)N[C@@H]3CC=CCC3)CC2)cc1 77641937 DCTAZRMBXCKYAH-GOSISDBHSA-N 324.428 2.494 30 40 DEEB COC(C)(C)CCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225878106 TZIGYCKQWFFTBG-ZDUSSCGKSA-N 307.394 2.315 30 40 DEEB N#CCN1CCC(CNC(=O)[C@H]2CSc3ccccc32)CC1 96449637 WHJIIXDIFGIJOZ-HNNXBMFYSA-N 315.442 2.228 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccoc1)C2 96039617 UJDHKZSPFQZNMU-NVXWUHKLSA-N 305.374 2.494 30 40 DEEB N#Cc1cccnc1N1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 84539022 XJKQJMGWNXAIQE-ZWKOTPCHSA-N 320.396 2.043 30 40 DEEB C=C1C(=O)O[C@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](O)[C@@H]12 169646834 QKUFZFLZBUSEHN-WBHZKIRFSA-N 308.374 2.145 30 40 DEEB biogenic,in-vitro CC1(C)C[C@]2(C)O[C@H]2[C@@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 169802122 LENBNQSXDZTTGX-AAXDQBDMSA-N 306.233 2.449 30 40 DEEB CCC(=O)C1=C(NCCC(=O)O)C[C@@H](c2ccccc2)CC1=O 100165673 JLQXTXIQSHQMIR-CYBMUJFWSA-N 315.369 2.431 30 40 DEEB N#Cc1ccccc1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 3602213 UOEVRNMLMYOXLM-UHFFFAOYSA-N 307.265 2.263 30 40 DEEB C/C(=N\OCc1ccccc1)c1ccc(S(N)(=O)=O)cc1 11102640 PUAIJZGJDSARND-SFQUDFHCSA-N 304.371 2.275 30 40 DEEB CC[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(CC)C1=O 4744500 YAILQIZPNUEOCR-CLMBFONXSA-N 312.416 2.105 30 40 DEEB C[C@@](C#N)(NC(=O)CN1CCCc2c(F)cccc21)C1CC1 96452043 YNUGUWBTOKJSRN-KRWDZBQOSA-N 301.365 2.387 30 40 DEEB C=C(C)CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccccc23)CC1 20677231 XRMYWBBSIPOVSZ-QGZVFWFLSA-N 313.401 2.487 30 40 DEEB C#CCNC(=O)c1csc(-c2cccc(OC)c2OC)n1 29519703 LKTKPBKEKNXTFV-UHFFFAOYSA-N 302.355 2.190 30 40 DEEB S[C@@H]1N=C(c2ccco2)N2[C@H](S)N=C(c3ccccc3)N12 56672373 HEROLBALBGCVHZ-ZIAGYGMSSA-N 316.411 2.446 30 40 DEEB CC[C@H](C#N)NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 58223718 FAKKZPGPHOTTFI-NWDGAFQWSA-N 305.403 2.019 30 40 DEEB Cc1cc([C@@H]2CCCN2S(=O)(=O)c2cccc(C#N)c2)no1 12943931 KESDILAPLUBSAY-HNNXBMFYSA-N 317.370 2.381 30 40 DEEB COc1ccc(C#N)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 64611664 VJJBIUXGWLZDSJ-NWDGAFQWSA-N 300.314 2.172 30 40 DEEB N#Cc1cnc(NCCc2nnc3n2CCCC3)c(Cl)c1 96011418 HOTBPYPFYVXWBT-UHFFFAOYSA-N 302.769 2.189 30 40 DEEB Cc1csc([C@H](C)CNC(=O)Nc2ccn(CCC#N)n2)n1 97113300 IMLMMUDNAUSWEE-SNVBAGLBSA-N 318.406 2.487 30 40 DEEB Cc1nn(C(C)(C)C)c(=O)n1CCOc1ccccc1C#N 95997485 AOGCYDFFVSHYLU-UHFFFAOYSA-N 300.362 2.059 30 40 DEEB Cc1cccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1 38769469 YPEDINWEPYWRBL-GRSHGNNSSA-N 315.352 2.207 30 40 DEEB CN(CCOc1cccc(C#N)c1)C(=O)[C@H](O)c1ccccc1 73557574 PQFHDLXJJRAQSV-QGZVFWFLSA-N 310.353 2.129 30 40 DEEB C=CCNC(=S)Nc1nc(OC)cc(N2CCC(C)CC2)n1 225923551 XIIHKLHIWIDLKU-UHFFFAOYSA-N 321.450 2.194 30 40 DEEB CCCCO[C@@H]1C[C@@H](N/C(=N\C)NCc2noc(C)n2)C1(C)C 88982750 PIUDIATZXIPMJU-CHWSQXEVSA-N 323.441 2.027 30 40 DEEB C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 104647905 DDHXERAMOVJOAJ-GUDXXQAFSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 8254505 JDDHXHHNNSSJER-QILLFSRXSA-N 313.445 2.379 30 40 DEEB biogenic,in-vitro C=CCNC(=O)[C@@H](C)Nc1ccc(F)c(NC(=O)C2CC2)c1 32771703 YKYYMMDMXWOWCQ-SNVBAGLBSA-N 305.353 2.277 30 40 DEEB Cc1cnn([C@@H](C)[C@H](C)NCC(=O)Nc2sccc2C#N)c1 75133964 RWQAQIHMAQCYFE-RYUDHWBXSA-N 317.418 2.303 30 40 DEEB CC[C@@H](C#N)NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 58223712 FAKKZPGPHOTTFI-NEPJUHHUSA-N 305.403 2.019 30 40 DEEB N#Cc1ccc(C(=O)NC[C@H](CCC(=O)O)C(F)(F)F)cc1 12998783 CCWASUCKCREDQS-NSHDSACASA-N 314.263 2.331 30 40 DEEB CCCCC(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1 48521271 ABQCYKIRJYRHIM-UHFFFAOYSA-N 313.401 2.469 30 40 DEEB CC(C)[C@H](C(=O)[C@H](C#N)c1ccc(F)cn1)N1CCCC1=O 80418674 BIVFRPZHURIQJD-IUODEOHRSA-N 303.337 2.044 30 40 DEEB Cc1nc(S(=O)(=O)CCCC#N)[nH]c1Cc1ccccc1 97097893 YGRXBUYZXIESGF-UHFFFAOYSA-N 303.387 2.386 30 40 DEEB Cc1cccc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)c1 13540484 OEXUTSTWZUCIEJ-PXNMLYILSA-N 309.321 2.475 30 40 DEEB biogenic C#CCSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1 10613107 FAUJBZIOKKKDEL-UHFFFAOYSA-N 316.773 2.488 30 40 DEEB CCCC#C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 1640768 XDXCEWNBVOZWDO-PKOBYXMFSA-N 319.445 2.349 30 40 DEEB COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 100393552 LZOYWSPVLBDFBS-YTFOQLDISA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro CC(C)n1cc(C#N)c(NC(=O)N2C[C@@H]3CCCN3C[C@@H]2C)n1 108370115 TYFWFOQHCYAQQP-JSGCOSHPSA-N 316.409 2.036 30 40 DEEB Cn1ncc2c1CC/C(=C\c1ccc(N3CCOCC3)cc1)C2=O 58175680 PYOCYUACFFGSKE-NTCAYCPXSA-N 323.396 2.469 30 40 DEEB COc1ccc(/C(O)=N/S(=O)(=O)c2cccc(C#N)c2)cc1 48597671 LSJXPZCXLMFHJW-UHFFFAOYSA-N 316.338 2.260 30 40 DEEB COc1ccccc1/C(C)=C/C(=O)N[C@@H](C#N)[C@@H]1CCOC1 69668543 MTVQEDNDFHRKCI-MVHRNJCLSA-N 300.358 2.143 30 40 DEEB CCN(C[C@H](C)C#N)CN1C(=O)OC[C@@H]1Cc1ccccc1 69921316 RWCONIKZGHCLMF-ZBFHGGJFSA-N 301.390 2.489 30 40 DEEB C[C@@H](Oc1ccccc1Br)C(=O)NC1(C#N)CC1 71915498 QCIBBPCZONNHQS-SECBINFHSA-N 309.163 2.389 30 40 DEEB N#CC1(C(=O)NC[C@@H](O)Cc2ccc(F)cc2F)CCCC1 97136764 MTMAFRNWLOVGCW-ZDUSSCGKSA-N 308.328 2.068 30 40 DEEB COCCN1CCN(Cc2cccc(C#N)c2)Cc2cccnc21 96198852 QHVFTHARIPZTCU-UHFFFAOYSA-N 322.412 2.422 30 40 DEEB CCCCCS(=O)(=O)N/N=C(C(\C)=N\O)/c1ccccc1 5419181 AVOGEWNMFQOMEY-ADVYFISISA-N 311.407 2.350 30 40 DEEB COc1cc2c(cc1OC)C1=C/C(=N/O)C(=O)N1C(C)(C)C2 100740574 QMSRZJONPMZOFQ-BOPFTXTBSA-N 302.330 2.052 30 40 DEEB biogenic Cc1nc(CN2CC[C@H](CNc3ncccc3C#N)C2)oc1C 65531089 QTOQGMUFBFICKC-CQSZACIVSA-N 311.389 2.492 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1ccccc1Br 71850163 MVGMTGTWUXINQF-IUCAKERBSA-N 318.192 2.469 30 40 DEEB C=CCSCC(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O 71894207 AXOIDAFCVYAWCW-LBPRGKRZSA-N 324.833 2.481 30 40 DEEB N#Cc1ccccc1OCCSCc1nnnn1C1CC1 89809554 FUDVKYCLRWNKSC-UHFFFAOYSA-N 301.375 2.192 30 40 DEEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OC 409063361 AMAMRJISWRVVIA-UHFFFAOYSA-N 320.341 2.162 30 40 DEEB CCc1nn(Cc2nc3ccc(O)cc3o2)c(=O)c(C#N)c1CC 521394053 LBXJXJOQOPKEKO-UHFFFAOYSA-N 324.340 2.135 30 40 DEEB Cn1ccc(C(=O)OCC#Cc2ccc(Cl)cc2)cc1=O 96453071 BTBMUJJTHAYIDX-UHFFFAOYSA-N 301.729 2.247 30 40 DEEB CCc1nn(Cc2ccccc2[N+](=O)[O-])c(=O)c(C#N)c1CC 70039596 UMCDLVRGROXOAB-UHFFFAOYSA-N 312.329 2.196 30 40 DEEB Cc1nsc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)n1 1776007898 LBIYIEVKZCXQOV-CYBMUJFWSA-N 315.402 2.409 30 40 DEEB N#Cc1cn(-c2c3ccccc3nc3ccccc23)c(=O)[nH]c1=O 5594133 QQLHXMPAXNMATQ-UHFFFAOYSA-N 314.304 2.099 30 40 DEEB C/N=C(/NC)N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 95964374 RWSUVZHYOBXBJC-ZDUSSCGKSA-N 314.355 2.075 30 40 DEEB O=C1CCCc2cc(S(=O)(=O)OCC(F)(F)F)ccc2N1 55943113 PQCKZWMIQVPXOE-UHFFFAOYSA-N 323.292 2.229 30 40 DEEB C=CCN(CC(F)(F)F)C(=O)[C@H]1COc2ccccc2O1 58364005 XROQTZFTXXTFLN-GFCCVEGCSA-N 301.264 2.403 30 40 DEEB CN1CCc2c(C#N)c(N3CCCC3)nc(N3CCCC3)c2C1 13756424 PCXWXTDUMRNMJI-UHFFFAOYSA-N 311.433 2.142 30 40 DEEB S=C(NCc1ccccc1)N/N=C/c1ccc2c(c1)OCO2 6223170 BCZXDIFWCJWZDG-VCHYOVAHSA-N 313.382 2.414 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@H]1C[C@@H]1C 65474554 JXXGAHVPXHDUOR-RDJZCZTQSA-N 312.413 2.119 30 40 DEEB C/N=C(/NCc1ccc(C)cc1OCCOC)N[C@@H]1C[C@H]1C 95975708 DREKGLRGUBBOKS-UKRRQHHQSA-N 305.422 2.094 30 40 DEEB C[C@@H](NC(=O)Nc1ccn(CCCC#N)n1)C1CCOCC1 97016035 YSAXLBJOKWTTLR-GFCCVEGCSA-N 305.382 2.123 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)CCCn2cccn2)s1 78556459 XSRDBQUPHAZXQX-UHFFFAOYSA-N 313.404 2.379 30 40 DEEB C#CCSc1cccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1 152969357 FSTCWOASAWCCCH-MRXNPFEDSA-N 324.405 2.368 30 40 DEEB CCCCC1=C(O)/C(=N/NC(N)=S)c2ccccc2C1=O 104230781 HPXRYRMITFPDFP-SFQUDFHCSA-N 303.387 2.423 30 40 DEEB N#Cc1ccc(NC[C@H]2CCN(c3ccc(C#N)cn3)C2)nc1 65464587 XIOCZUYHUJXJFD-OAHLLOKOSA-N 304.357 2.158 30 40 DEEB COc1cccc(CN/C(=N/C[C@@H]2CCCO2)NC2CC2)c1 72725530 VMQSNOXSTPIZTR-INIZCTEOSA-N 303.406 2.072 30 40 DEEB C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCC 409045406 YHHOZYKMNJXPOX-UKTHLTGXSA-N 316.357 2.393 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 76253171 HHRQDRANHQATEZ-CYBMUJFWSA-N 305.359 2.319 30 40 DEEB C/N=C(\NCc1ncnn1C)NCC1(CC(C)C)CCCC1 225511634 WGKPKLPUHQOSGY-UHFFFAOYSA-N 306.458 2.087 30 40 DEEB Cc1ccc(S(=O)(=O)NC(=O)O/N=C\c2ccco2)cc1 5461865 KUBIGDNNBOKFGY-ZROIWOOFSA-N 308.315 2.037 30 40 DEEB N#Cc1ncn(CCC(=O)Nc2c(Cl)cccc2Cl)n1 12915904 IEUQIHOLMNSBRB-UHFFFAOYSA-N 310.144 2.485 30 40 DEEB CC1(C)CC(=O)C(=CNc2ccc(S(C)(=O)=O)cc2)C(=O)C1 2561608 UIXRELCHZFZCBK-UHFFFAOYSA-N 321.398 2.344 30 40 DEEB CN1CCN(/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 7930205 CGHXVZPWFPXISB-SFQUDFHCSA-N 314.345 2.436 30 40 DEEB Cc1c(C(=O)c2ccc(Cl)cc2)c(O)n(C)c(=O)c1C#N 16752495 VTKOOUZKZIVPJH-UHFFFAOYSA-N 302.717 2.155 30 40 DEEB O=C(N/C=C1/C(=O)Oc2ccccc2C1=O)NC1CCCCC1 104300248 DLIDSLFZOBUOSN-JLHYYAGUSA-N 314.341 2.304 30 40 DEEB C#CCOc1c(Cl)cc(/C=C2\NC(=O)NC2=O)cc1Cl 2938683 WTLXWJLEQFYNGM-POHAHGRESA-N 311.124 2.186 30 40 DEEB C[S@](=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1C#N 1404344 DZYNXRJOOVCCTK-JOCHJYFZSA-N 309.350 2.420 30 40 DEEB CCOc1ccc2c(c1)CN(CC(=O)N(C)C(C)(C)C#N)CC2 58178440 AJHHNEQHCSSZLH-UHFFFAOYSA-N 315.417 2.204 30 40 DEEB N#Cc1ccc(OC[C@H](O)CSc2nncn2C2CC2)cc1 39539961 ZMLSBZWYZJKNGS-ZDUSSCGKSA-N 316.386 2.017 30 40 DEEB Cc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 5165152 GZVKNGKXCDJWMC-UHFFFAOYSA-N 323.396 2.421 30 40 DEEB N#Cc1cc(N2CCC(Nc3cccnn3)CC2)ccc1[N+](=O)[O-] 97144801 AZGYGMIFABINRF-UHFFFAOYSA-N 324.344 2.337 30 40 DEEB N#Cc1c[nH]c(C(=O)Nc2cc(F)cc(N3CCOCC3)c2)c1 95963440 OJFABDNPTJFZEZ-UHFFFAOYSA-N 314.320 2.114 30 40 DEEB CCOc1nc(N)c(C#N)c(-c2cccc(OC)c2OC)c1C#N 20051268 OVAQBIQOZGKFJP-UHFFFAOYSA-N 324.340 2.490 30 40 DEEB CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]21C 72319972 GUVJPXABQYFWPD-ZLEJVDAESA-N 310.434 2.067 30 40 DEEB biogenic,in-vitro N#CC1(C(=O)Nc2cc(C(N)=O)c(F)cc2F)CCCCC1 71888768 ODYQWTAONUZHRE-UHFFFAOYSA-N 307.300 2.476 30 40 DEEB C[C@@H]1CC(=O)c2c(OCC(=O)NCCC#N)ccc(Cl)c21 31857027 CPCFQMUQJKDRBO-SECBINFHSA-N 306.749 2.439 30 40 DEEB CCn1ccc(C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1 6637282 QQZNYTYJJVPZFC-ONEGZZNKSA-N 315.285 2.436 30 40 DEEB Cc1nnc(NCCNc2cccc(F)c2C#N)c(C#N)c1C 48367546 FZDBWSPRZCFTPA-UHFFFAOYSA-N 310.336 2.500 30 40 DEEB N=C1NN(c2ccccc2)C(=N)/C1=N\Nc1ccccc1C(=O)O 4477470 SADAQIBUWOYBMJ-RQBDYEQRSA-N 322.328 2.132 30 40 DEEB C=C(CN(C)C)C(=O)c1ccc(C(=O)C(=C)CN(C)C)cc1 31961787 QJBUMVFCPZHMDC-UHFFFAOYSA-N 300.402 2.288 30 40 DEEB COc1ccc(OC)c(/N=C(\N)Nc2ncccc2[N+](=O)[O-])c1 225240473 LWHNMYPNGDNLID-UHFFFAOYSA-N 317.305 2.065 30 40 DEEB C=CCN1C(=O)CCC12CCC(NC(=O)c1ccncc1)CC2 96228568 TZEAAVWIROKAAB-UHFFFAOYSA-N 313.401 2.301 30 40 DEEB C=C(Br)CSc1nnc(N2CCOCC2)s1 63131013 WWMZHCLFKXAVHG-UHFFFAOYSA-N 322.253 2.375 30 40 DEEB O=C(O)c1cc(/N=C\c2cc([N+](=O)[O-])ccc2O)ccc1O 103619750 KXJYBXUIIIFORF-CHHVJCJISA-N 302.242 2.455 30 40 DEEB C=CCCO[C@@H](C)C(=O)OC[C@H]1CCCN1c1ccc(C)nn1 107139037 LYOZGSXOBQHEQH-LSDHHAIUSA-N 319.405 2.278 30 40 DEEB C[C@@H](Oc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1)C(=O)O 14179386 SVBNFYVODXLQMC-TXGYYHNKSA-N 300.314 2.168 30 40 DEEB CCO[C@@H]1C[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C 71915823 IUISRNHKZROHKP-LSDHHAIUSA-N 322.430 2.181 30 40 DEEB C=CCN/C(=N/CC)NCc1ccc(C)cc1O[C@@H]1CCOC1 97021957 BACPAQLKIKPGED-MRXNPFEDSA-N 317.433 2.404 30 40 DEEB Cc1[nH]nc(NS(=O)(=O)c2c(F)cccc2Cl)c1C#N 97103141 VZZVROUREMQYRP-UHFFFAOYSA-N 314.729 2.183 30 40 DEEB COc1ccccc1CNc1ncnc2c1cnn2CCC#N 97200200 IBYTXNNMGSRYTD-UHFFFAOYSA-N 308.345 2.361 30 40 DEEB CC(=O)N(Cc1ncc(C(C)C)o1)[C@H]1CCN(CCC#N)C1 84630723 DPTFFNOCNKGZRK-AWEZNQCLSA-N 304.394 2.134 30 40 DEEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1ccc(-n2ccnn2)cc1 95445100 RRDXEHMXIFFPFO-ZDUSSCGKSA-N 309.373 2.422 30 40 DEEB COc1ccc(-n2nnnc2C/C=N\N(C)c2ccccc2)cc1 35586110 WLAAFGGYEZQYJU-AQTBWJFISA-N 322.372 2.336 30 40 DEEB COC(=O)CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4428623 RKMIQCRJWKZHCK-JYRVWZFOSA-N 310.266 2.244 30 40 DEEB C=C(C)CN(CC)C[C@@H](O)COCc1ccc(OC)c(OC)c1 9377468 GIBIEFXULDDALN-MRXNPFEDSA-N 323.433 2.479 30 40 DEEB O=C1Oc2ccccc2C(=O)/C1=C/NC(=S)c1ccncc1 104300955 YYEXJAYSNXHULD-XFXZXTDPSA-N 310.334 2.033 30 40 DEEB CC(C)Oc1ccc(C(=O)OCC(=O)N(C)CCC#N)cc1 4331725 QINKZJLBEXWFGX-UHFFFAOYSA-N 304.346 2.003 30 40 DEEB CCn1c(C)cc(C=Nn2c(O)nc3ccccc3c2=O)c1C 409349690 QLXQGDHIAQYQIM-UHFFFAOYSA-N 310.357 2.423 30 40 DEEB N#Cc1nccnc1NCCCC(=O)N1CCc2ccccc2C1 78988281 XNWVRDLFAXCDFP-UHFFFAOYSA-N 321.384 2.125 30 40 DEEB CN/C(=N/C[C@H]1CCN(c2ccccc2)C1)NCc1ccco1 252501356 UEYQQATXBHKMJC-OAHLLOKOSA-N 312.417 2.471 30 40 DEEB C=CCNC(=O)CSc1nnc2sc3ccccc3n12 3495596 QJYHZXMQIUHQIO-UHFFFAOYSA-N 304.400 2.338 30 40 DEEB N#Cc1ccc(OCC(=O)N2CCn3c2nc2ccccc23)cc1 29375776 JLQMMYGDDJCUGH-UHFFFAOYSA-N 318.336 2.334 30 40 DEEB CC/N=C1\S/C(=C2\C(=O)Nc3ccc(F)cc32)C(=O)N1CC 101012840 WEDONZDQJLYILN-MMHKUDGTSA-N 319.361 2.460 30 40 DEEB N#CCCN(Cc1cccnc1)S(=O)(=O)c1cccc(F)c1 42136888 USNDICJPGZRDPV-UHFFFAOYSA-N 319.361 2.325 30 40 DEEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccccn3)cc2C1=O 12528522 YCNOGQUQDCKJAH-UHFFFAOYSA-N 307.309 2.116 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC#Cc1ccccc1 12780110 RARALBGWNIMXFS-HNNXBMFYSA-N 304.349 2.493 30 40 DEEB C=CCSc1ccccc1NC(=O)CSc1nnnn1C 14094726 LSNQZQWJRIJFHR-UHFFFAOYSA-N 321.431 2.219 30 40 DEEB C=CCSCC(=O)Nc1c(-c2nc(C3CC3)no2)cnn1C 69813605 ZPYWWQKWCXCKFX-UHFFFAOYSA-N 319.390 2.205 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1c1cnn(C)c1 69971564 GMKWVCMDHQTWCQ-DYVFJYSZSA-N 324.384 2.423 30 40 DEEB CCO[C@@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)C1 71825617 ZDDHDQATYRSKED-UKRRQHHQSA-N 302.374 2.353 30 40 DEEB C[C@@H](C[C@H](O)c1ccco1)NC(=O)NCC#Cc1ccccc1 95413362 DQUSIGYRIJVSCA-HOCLYGCPSA-N 312.369 2.443 30 40 DEEB Cc1ccc(C(=O)C[n+]2nc(C)sc2/N=C/N(C)C)cc1 4276874 UBVKYRLOJIYPQS-UHFFFAOYSA-N 303.411 2.152 30 40 DEEB CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 15600235 YNOPLKIQWXAJLY-UHFFFAOYSA-N 314.366 2.355 30 40 DEEB N#Cc1ccsc1NC(=O)CN1CCC(c2cc[nH]n2)CC1 58250804 ZXBJCVMJFOSHQW-UHFFFAOYSA-N 315.402 2.161 30 40 DEEB C=CCN(Cc1cc(F)ccc1OC)[C@H]1CCS(=O)(=O)C1 66560071 AKEDMVDORCBADH-AWEZNQCLSA-N 313.394 2.009 30 40 DEEB C[C@H](C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 79352567 OGFNOBMSWKULOJ-BXUZGUMPSA-N 322.430 2.098 30 40 DEEB Cc1ccccc1-c1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 72238493 CSPKCFRYIZLFGR-UHFFFAOYSA-N 310.357 2.223 30 40 DEEB C[C@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1ccnc1 53211520 DADNITALGZHTAZ-OAHLLOKOSA-N 323.400 2.055 30 40 DEEB C#CCNC(=O)Cn1c(C)c(Br)c2ccccc21 47302777 SVJGWXMOJUXAES-UHFFFAOYSA-N 305.175 2.462 30 40 DEEB COC(=O)c1cccc(NC(=S)N/N=C/c2cccnc2)c1 138566 ITRDEYPSPJXWPT-LICLKQGHSA-N 314.370 2.189 30 40 DEEB C[C@]1(/N=C/c2ccc(Br)cc2)CCS(=O)(=O)C1 5677028 ILXRTJZKQOEWIN-ACLQVGRQSA-N 316.220 2.445 30 40 DEEB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 205671548 XNVRMDOKJFAHKN-KPKJPENVSA-N 316.338 2.158 30 40 DEEB COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@@H]21)C(=O)O[C@@H](C)C3 4028576 DLRWZZDTKVAZAC-HZMBPMFUSA-N 313.353 2.157 30 40 DEEB biogenic N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 55284 GZAXGZGXVBYGQK-UHFFFAOYSA-N 314.414 2.466 30 40 DEEB C=CCNC(=O)CSc1nccc(-c2cnn(CC)c2C)n1 2731440 ZHZCBRZQDXXZME-UHFFFAOYSA-N 317.418 2.063 30 40 DEEB COCCNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1 3261795 LDCNCTRACTZKII-VIZOYTHASA-N 306.218 2.438 30 40 DEEB COc1ccccc1/C=N/n1c(S)nnc1-c1cc(C)n[nH]1 5595751 FLTNHPXSAYZCIO-OVCLIPMQSA-N 314.374 2.156 30 40 DEEB Cc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)o1 5992304 QCYYPFCSRQHTCC-UHFFFAOYSA-N 304.346 2.396 30 40 DEEB NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 19798256 JIGSKYYDAIMZKR-INIZCTEOSA-N 322.364 2.224 30 40 DEEB COc1ccc(C)cc1/C(O)=N/S(=O)(=O)c1c(C)noc1C 84131340 ARXLRIUYVGAPHI-UHFFFAOYSA-N 324.358 2.302 30 40 DEEB CC#CCn1cnc2ccc(I)cc2c1=O 72302568 KRHDBVLQGGOMRW-UHFFFAOYSA-N 324.121 2.024 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cc(C)n(CCOC)c2C)C1=O 409042275 MCYXXJUROGASHD-GXDHUFHOSA-N 318.398 2.421 30 40 DEEB N#CC1(NC(=O)COc2ccc([N+](=O)[O-])cc2)CCCCC1 8514153 VIHHVTIWRYDTQP-UHFFFAOYSA-N 303.318 2.316 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222310390 USFMJVZBSHMYGN-IDVKRHRXSA-N 322.364 2.082 30 40 DEEB CCn1cc(S(=O)(=O)/N=C(\O)CCc2ccsc2)cn1 96453131 PSLGYQCJVBGIBB-UHFFFAOYSA-N 313.404 2.243 30 40 DEEB C=C[C@@](C)(CC)C(=O)NCCN1C(=O)c2ccccc2C1=O 97104356 OXIYEHUWTSROQY-KRWDZBQOSA-N 300.358 2.001 30 40 DEEB CCOC(=O)/N=C(\NC(=O)OCC)c1ccc([N+](=O)[O-])cc1 5717049 ZYTIBEDDRAPSAI-UHFFFAOYSA-N 309.278 2.244 30 40 DEEB N#CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 32103747 BDRGBGDECZJWNX-UHFFFAOYSA-N 317.757 2.391 30 40 DEEB C=C[C@]12CN(C)[C@H]3[C@@H]4CO[C@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 100152475 NFYYATWFXNPTRM-QXHYTHFKSA-N 322.408 2.028 30 40 DEEB CCOc1ccc(C#N)cc1NCC(=O)Nc1cc(C)no1 58174896 WFXQWQAJNVXUQS-UHFFFAOYSA-N 300.318 2.304 30 40 DEEB C=CCn1c(SCC(=O)NC)nnc1-c1ccccc1F 3337730 QXOCCIIQFXGPQI-UHFFFAOYSA-N 306.366 2.108 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)cc1 4017139 OHXJXERCMKIBNT-AWEZNQCLSA-N 302.330 2.052 30 40 DEEB C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6670223 NNTPAAYNHWASAO-ZIAGYGMSSA-N 322.455 2.338 30 40 DEEB Cc1cnn([C@@H]2CCCN(C(=O)Cc3ccc(C#N)cc3)C2)c1 69585686 SQKFWODXPXKBOG-QGZVFWFLSA-N 308.385 2.469 30 40 DEEB N#C[C@H](C(=O)c1ccco1)c1nc(N)nc(Nc2ccccc2)n1 9338870 GRUVFHGAJDZYFN-LLVKDONJSA-N 320.312 2.280 30 40 DEEB CC(C)NC(=O)CCC/C(O)=N/S(=O)(=O)c1cccs1 71913729 BEGLILBFZLJNQR-UHFFFAOYSA-N 318.420 2.088 30 40 DEEB CCn1nc(C)c(S(=O)(=O)Nc2cccc(C#N)c2)c1C 72239128 MTMWRKSQWHLUIK-UHFFFAOYSA-N 304.375 2.192 30 40 DEEB N#Cc1ccc(N2CCC(N[C@H]3CCCSC3)CC2)nc1 97370835 CIHKNQUSSHDTOJ-HNNXBMFYSA-N 302.447 2.407 30 40 DEEB CCn1cc(C(=O)C(=O)N(c2ccc(C#N)cc2C)C2CC2)cn1 97230008 NPWZSJQXNOYEHF-UHFFFAOYSA-N 322.368 2.461 30 40 DEEB C=C(Cl)CSc1nnnn1-c1cccc(NC(C)=O)c1 32772342 RWFVFFBEGOIONS-UHFFFAOYSA-N 309.782 2.465 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(F)cc1 100229105 ODCVGMSMXQKDGK-ZWJKAZIXSA-N 310.328 2.213 30 40 DEEB N#Cc1cccc(S(=O)(=O)/N=C(\O)CC[C@@H]2CCCO2)c1 48609082 WLINUEGQNYVJPK-LBPRGKRZSA-N 308.359 2.163 30 40 DEEB Cc1nc(-c2cccc(NC(=O)Cn3cnnc3C#N)c2)cs1 14022119 VQUXNCZRIOJYEL-UHFFFAOYSA-N 324.369 2.220 30 40 DEEB CC(C)(C)[C@H](O)CN1CCN(C(=O)C2(C#N)CCCCC2)CC1 69949688 VRRZIQBQVVDMFW-OAHLLOKOSA-N 321.465 2.012 30 40 DEEB N#CCc1cccc(C(=O)N(CC(=O)O)Cc2ccccc2)c1 95969940 QZDFTEQPXSZSEN-UHFFFAOYSA-N 308.337 2.480 30 40 DEEB N#Cc1ccc(COC(=O)CCN2CCSC2=O)c(F)c1 32860332 YYBMKCLIWVYHGR-UHFFFAOYSA-N 308.334 2.299 30 40 DEEB Cc1ncsc1N=C(O)[C@H]1COCCN1CC(F)(F)F 329511349 CAXGLEMAKQZAKW-MRVPVSSYSA-N 309.313 2.303 30 40 DEEB Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc([N+](=O)[O-])cc1 14137665 SEOOLRFRXFLDOY-LSCVHKIXSA-N 310.317 2.476 30 40 DEEB COc1ccccc1N1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 5335773 GVYIEAGKCWILNS-BDLOCMFFSA-N 315.417 2.446 30 40 DEEB O=C(O)C[C@H]1C(=O)N/C(=N/c2ccccc2)N1c1ccccc1 2710417 MFPOLKCSPLVQCJ-AWEZNQCLSA-N 309.325 2.154 30 40 DEEB CC(C)CN(CCC#N)C[C@@H](O)COc1cccc([N+](=O)[O-])c1 26711772 NRTDQJBSEOISPW-OAHLLOKOSA-N 321.377 2.206 30 40 DEEB CCN1N=C(C)[C@H]([C@H](c2ccccc2OC)C(C#N)C#N)C1=O 5398272 WEGJWPWNCGOQQB-CVEARBPZSA-N 310.357 2.296 30 40 DEEB CC(C)(C)OC(=O)NC1CCN(c2cc(C#N)ccn2)CC1 40434867 QOCGFDAYKLIZKM-UHFFFAOYSA-N 302.378 2.447 30 40 DEEB C[C@@H]1C[C@@H](C)CN(Cc2nc3ccccc3c(=O)n2CC#N)C1 10897349 DBGNIPISXIKCRE-ZIAGYGMSSA-N 310.401 2.398 30 40 DEEB C[C@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccccc1)C(=O)O 3168877 ORCBEVYWESFWGQ-QUCCMNQESA-N 323.392 2.075 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1 12526083 ITIJQNLKOMBFCJ-UHFFFAOYSA-N 301.323 2.167 30 40 DEEB Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1O 5009275 WPHODUIPGOZTOR-UHFFFAOYSA-N 320.352 2.294 30 40 DEEB C=CCN(CC=C)C(=O)COc1ccc(Cl)cc1C(N)=O 6127860 QUTJETOVOHTOQX-UHFFFAOYSA-N 308.765 2.018 30 40 DEEB CC(C)n1cnnc1SCC(=O)NC1(C#N)CCCCC1 5417349 MHJVBWXKVXNHBF-UHFFFAOYSA-N 307.423 2.294 30 40 DEEB C#CCN(C(=O)c1ccc(-n2cnnn2)cc1)C1CCCCC1 69382258 VEGDNZDKBNASGE-UHFFFAOYSA-N 309.373 2.070 30 40 DEEB C[C@H](Oc1ccccc1Br)C(=O)NC1(C#N)CC1 71915497 QCIBBPCZONNHQS-VIFPVBQESA-N 309.163 2.389 30 40 DEEB CN(CC#N)S(=O)(=O)c1cc(Br)ccc1Cl 95995635 PEOBFFXQYHXFJP-UHFFFAOYSA-N 323.599 2.247 30 40 DEEB C=C(Cl)CN1CCC(C(=O)NCC(C)(C)CN(C)C)CC1 76324937 ICDWXBYNTUDUIS-UHFFFAOYSA-N 315.889 2.155 30 40 DEEB CC/C=C(C)/C(O)=N/S(=O)(=O)c1cccc(C(=O)OC)c1 96404494 YDYGGEZAWVJTGN-UXBLZVDNSA-N 311.359 2.475 30 40 DEEB COc1cc(-c2nc(=S)[nH]c(O)c2C#N)cc(OC)c1OC 3017210 AOHKUUQSJVQOEE-UHFFFAOYSA-N 319.342 2.409 30 40 DEEB Brc1cc(/C=N/n2cnnc2)oc1N1CCCC1 59248996 CNJUARIGICZFGR-GIDUJCDVSA-N 310.155 2.116 30 40 DEEB O=S(=O)(N/N=C\c1ccccc1O)c1ccc(Cl)cc1 32578372 MPRTWUZQBITDRY-DHDCSXOGSA-N 310.762 2.358 30 40 DEEB CN1C(=O)/C(=N\NC(=S)NC2CCCCC2)c2ccccc21 102377482 CMOPXTNLRZEBAS-JXAWBTAJSA-N 316.430 2.164 30 40 DEEB C=CCO[C@H](C)C(=O)N[C@]1(C(=O)OCC)CCc2ccccc21 70988942 JCEMPFOKUFHFOY-FZKQIMNGSA-N 317.385 2.099 30 40 DEEB CS(=O)(=O)OCCCN1C(=O)c2cccc3cccc1c23 68675256 DBHDQUIUUFJWHG-UHFFFAOYSA-N 305.355 2.166 30 40 DEEB Cc1cc(=O)oc2cc(OCC(=O)NCCC#N)c(Cl)cc12 22421062 JCDLRVVYJFOVQB-UHFFFAOYSA-N 320.732 2.164 30 40 DEEB C#CCC(C)(C)OC[C@@H](O)CN1C(C)(C)CC(O)CC1(C)C 28295183 JLZJYRFZMFVWDC-HNNXBMFYSA-N 311.466 2.180 30 40 DEEB C=CCCO[C@@H](C)C(=O)NCc1ccc(OC)c(C(=O)OC)c1 69340317 IHVLCDINOVJKPP-LBPRGKRZSA-N 321.373 2.079 30 40 DEEB NC(=S)N/N=C1\C(=O)Nc2ccc3oc4ccccc4c3c21 6000122 CPNPGAFJWFEFDH-UHFFFAOYSA-N 310.338 2.075 30 40 DEEB C=C(C)C/N=C(/S)N/N=C/c1ccc(N2CCOCC2)cc1 8687671 NHGOPUUUGHBRSD-LDADJPATSA-N 318.446 2.309 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@H]1C[C@H]1C 65474556 JXXGAHVPXHDUOR-WBVHZDCISA-N 312.413 2.119 30 40 DEEB C=CCO[C@@H](C)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 65591279 TUWBBRDUARUGAK-HNNXBMFYSA-N 318.417 2.325 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(CC)cc1 218376119 QEYLAYSHAPJFHL-JYJNAYRXSA-N 307.415 2.306 30 40 DEEB COc1cc(C#N)ccc1OCc1cc(=O)n2c(C)cccc2n1 18260255 SUYGCMHPUUMWAI-UHFFFAOYSA-N 321.336 2.462 30 40 DEEB N#C[C@H](NC(=O)c1[nH]ncc1Br)c1ccccc1F 72293490 OUPSJHNJRZHRFL-JTQLQIEISA-N 323.125 2.306 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(OC)cc1 218081702 RWDYZMBBACSBOU-HRCADAONSA-N 323.414 2.142 30 40 DEEB CCC[C@H](C)CS(=O)(=O)/N=C(\O)c1ccn2cncc2c1 96493299 RLAICZPQDVEWIK-NSHDSACASA-N 309.391 2.405 30 40 DEEB O/C(=N/CCNc1ccc(-c2ccccc2)nn1)c1cccnc1 330032506 OLOSPMBQEMFICA-UHFFFAOYSA-N 319.368 2.955 30 40 DEEB C=C1CC[C@H]2[C@@H](CN3CCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C 12661043 UDAYTDZCASOPOV-FCUOWETLSA-N 317.429 2.384 30 40 DEEB biogenic Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1 14000513 DRIMSEAQIRGIQD-UHFFFAOYSA-N 312.325 2.244 30 40 DEEB N#C[C@H](C(=O)NC[C@H]1CCCO1)C(=O)c1cccc2ccccc12 103502329 OTTPRRXQDFVHFK-PBHICJAKSA-N 322.364 2.457 30 40 DEEB CC1(C)[C@@H](C(=O)Nc2sc3c(c2C#N)CCC3)[C@H]1C(=O)O 61721748 ZCSQDGAYQDGGTR-MNOVXSKESA-N 304.371 2.404 30 40 DEEB Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(CCC#N)n1 58283077 NACPUBCAONRGMW-UHFFFAOYSA-N 322.324 2.464 30 40 DEEB C/N=C(/NCc1cc(OC)ccc1OC(F)F)NCC(F)F 97021939 JRXAAJGXTAJYCD-UHFFFAOYSA-N 323.290 2.227 30 40 DEEB CCN1CCC[C@@H]1CNCC(=O)Nc1cc(Cl)ccc1C#N 22038384 MXLNWCHCRQYJPM-CQSZACIVSA-N 320.824 2.224 30 40 DEEB N#CC1(c2ccccc2)CCN(Cc2nnc3n2CCC3)CC1 1848916218 OBFQIYBWGHWCDA-UHFFFAOYSA-N 307.401 2.282 30 40 DEEB CC1(C)CC(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)CC(C)(C)N1 225234956 NASQFJUPOGWHHN-UHFFFAOYSA-N 320.397 2.026 30 40 DEEB Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3Cc2cccc(C#N)c2)cn1 96184598 WLGQWIGRHVELPU-MOPGFXCFSA-N 321.428 2.141 30 40 DEEB C[C@H](C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)n1cccc1 97379019 NWYVMWRMFGYLEU-AEFFLSMTSA-N 322.412 2.458 30 40 DEEB Cc1oc(NC(=O)[C@H](C)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 25411684 UZMCPQMTNSEYQN-FOGDFJRCSA-N 305.378 2.204 30 40 DEEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1c1ccc(Cl)cc1Cl 1573201 QPCOUOUYJBAYJY-RKDXNWHRSA-N 308.124 2.013 30 40 DEEB COc1ccc(-c2c(C)nn3c(=N)c(C#N)c[nH]c23)cc1OC 102743467 OMIQVTSJBURWTQ-UHFFFAOYSA-N 309.329 2.006 30 40 DEEB CCCn1c(O)c(CN2CCC[C@@H](C)C2)c(C)c(C#N)c1=O 100630140 RXOABCXKDBQJCL-GFCCVEGCSA-N 303.406 2.376 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCO3)cc1 26543728 ZJGWOZALSADHIH-UHFFFAOYSA-N 300.339 2.294 30 40 DEEB Cc1ccc(N2CCCN(CC#Cc3ccc(F)cc3)CC2)nn1 95431201 FWBMWFXISVUILF-UHFFFAOYSA-N 324.403 2.488 30 40 DEEB CN(CCCc1n[nH]c(N)c1C#N)c1c(F)cc(C#N)cc1F 75094674 WQVHEYCDADTBGE-UHFFFAOYSA-N 316.315 2.082 30 40 DEEB Cc1c(/N=C/c2ccc(OCC(N)=O)cc2)cccc1C(=O)O 408962371 HVDBTCWISHPCSC-DJKKODMXSA-N 312.325 2.308 30 40 DEEB C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)[C@H]1CCCO1 44937348 JMEQBCKFNOHZDL-TVQRCGJNSA-N 314.794 2.057 30 40 DEEB CCOCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2 225886609 QARYSUNZYJBGHS-UHFFFAOYSA-N 315.329 2.499 30 40 DEEB COCc1ccc(NC(=O)N2CCC[C@H]2CCO)cc1C#N 529212269 XSCPJSIUHXRFST-HNNXBMFYSA-N 303.362 2.083 30 40 DEEB Cc1nnc([C@@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1 69453428 ISBXGTFLZDNAEJ-LLVKDONJSA-N 315.352 2.272 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1 5585791 SESRKHTVWHXKQF-UHFFFAOYSA-N 315.350 2.319 30 40 DEEB C[C@H]1CN(c2nc3ccccc3nc2C(C#N)C#N)C[C@H](C)O1 3220622 RJIANUBCRNKTDU-RYUDHWBXSA-N 307.357 2.374 30 40 DEEB N#Cc1c(SCc2ccncc2)sc2c(=O)[nH]c(O)nc12 4973631 CWOICHCYFNUPSC-UHFFFAOYSA-N 316.367 2.249 30 40 DEEB CC1(C)C[C@]2(C)O/C(=N/Br)[C@]1(C#N)C2(C#N)C#N 100938495 JFULWUISSJWHMS-LTKVBAGRSA-N 307.151 2.457 30 40 DEEB N#Cc1ccc(OCCN2C(=O)NC3(CCCCC3)C2=O)cc1 12461944 FWYWRCYWWWYWSQ-UHFFFAOYSA-N 313.357 2.192 30 40 DEEB CCCN1CNC(=Nc2nc(C)c3cc(CC)ccc3n2)NC1 19325509 GCTZTVIXZOPQCZ-UHFFFAOYSA-N 312.421 2.308 30 40 DEEB CCOC1CCN(C(=O)[C@H](C)Oc2cccc(C#N)c2)CC1 71825502 NDTAQNHWLUFRHU-ZDUSSCGKSA-N 302.374 2.353 30 40 DEEB N#Cc1cc(F)ccc1NC(=O)N1CCC2(CC1)OCCO2 97472837 ZRWLGATWHFLMEP-UHFFFAOYSA-N 305.309 2.068 30 40 DEEB CCN(C[C@H](C)C#N)[C@@H](C(N)=O)c1ccc(Br)cc1 195547395 XAIQEEVOQXVAEL-ZWNOBZJWSA-N 324.222 2.457 30 40 DEEB CC1=C(NN=C2C(=O)CCC2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C 1554503635 XZABMQPFNBPYDM-ZUZCIYMTSA-N 310.353 2.141 30 40 DEEB CCN(CC(=O)Nc1ccccc1OC)c1ncccc1C#N 68838054 MAYZTPCVAXLQDF-UHFFFAOYSA-N 310.357 2.427 30 40 DEEB CO[C@H](CNC(=O)CNc1ccc(C#N)cc1)c1ccccc1 69664067 RRAUULLOSHGUPL-QGZVFWFLSA-N 309.369 2.474 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccc(O)cc1 18196023 FIQSAIZLZXTVOD-AWEZNQCLSA-N 311.345 2.037 30 40 DEEB CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 8747614 OFXOYFISJDPKGY-MRXNPFEDSA-N 309.373 2.366 30 40 DEEB CC/N=C(\NCc1sccc1C)NC[C@@H]1CCN(CC)C1 97012534 VBBMHUFEOHNNOQ-AWEZNQCLSA-N 308.495 2.453 30 40 DEEB CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408728623 QBQBERNQKOEHGX-XXEGGBSPSA-N 310.353 2.226 30 40 DEEB COCc1ccc(CNc2ncnc3c2cnn3CCC#N)cc1 97200000 PRUJICOYTGKKMC-UHFFFAOYSA-N 322.372 2.498 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCc2cc(Cl)ccn2)cc1 95462086 AULVNCCWCRNWIQ-UHFFFAOYSA-N 307.762 2.085 30 40 DEEB C=CCN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O 96050056 YJDGPKABHWAEPQ-UHFFFAOYSA-N 319.474 2.043 30 40 DEEB N#Cc1cccc(C(=O)N2CCC[C@H]2[C@H](O)c2nccs2)c1 13566165 PPOJAXKLPBXXKN-KBPBESRZSA-N 313.382 2.353 30 40 DEEB COc1ccc(OC)c(N/C=C\C(=O)C2C(=O)CCCC2=O)c1 100331455 MXHIOHOEIPUUHT-HJWRWDBZSA-N 317.341 2.137 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)Nc2cccc(OC)c2)c1 47321910 OBHHGUCCJMGHRV-UHFFFAOYSA-N 323.352 2.437 30 40 DEEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2[nH]nnc2c1 58180622 LXFXJJYDHFSCLG-UHFFFAOYSA-N 308.316 2.373 30 40 DEEB C=CC/N=C(/NCCCOCCOC)NCc1ccccc1F 75611885 DPKVUXFTZABAET-UHFFFAOYSA-N 323.412 2.100 30 40 DEEB COC(=O)[C@@]12CCC[C@H]1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C2 97145497 WSCIHHSEPBEEHO-BLLLJJGKSA-N 315.329 2.246 30 40 DEEB Cc1cc(N2CCC(N(C)c3cccnn3)CC2)c(C#N)c(C)n1 95430788 ZQHKIOIUIQXGQI-UHFFFAOYSA-N 322.416 2.465 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(CO)cc2)c([N+](=O)[O-])c1 31719358 ROJXEOHADCINRG-NVNXTCNLSA-N 316.273 2.441 30 40 DEEB COc1ccc(NC(=O)C2(C#N)CC2)cc1C(=O)N1CCCC1 225958984 LDCOHXKESSHMDC-UHFFFAOYSA-N 313.357 2.173 30 40 DEEB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCC1CCN(CC#N)CC1 96449617 QXWFDBXOODDBPD-ROUUACIJSA-N 311.429 2.450 30 40 DEEB CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 19529399 QQRUQJYEKWDZIW-UHFFFAOYSA-N 316.364 2.417 30 40 DEEB Cc1cc(C[C@H](C)NC(=O)Nc2ccc(F)c(C#N)c2)n[nH]1 159519204 UUPHTYDFUQZUGI-VIFPVBQESA-N 301.325 2.482 30 40 DEEB C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2C)C1=O 490530 CXYFUCMNYHUKGH-ABAIWWIYSA-N 309.369 2.010 30 40 DEEB biogenic CCCCCC[C@@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 9221168 JQUSYZUIBPXLDU-LLVKDONJSA-N 321.450 2.498 30 40 DEEB O=c1c2nnc3c(-c4ccccc4)cnn3c2ccn1CCS 40388156 JUPQADINSJPNCH-UHFFFAOYSA-N 323.381 2.036 30 40 DEEB C=C(Cl)CS(=O)(=O)NCCc1cc(F)c(F)c(F)c1 195578854 JYRZYKCZHPBMKI-UHFFFAOYSA-N 313.728 2.318 30 40 DEEB C=CCn1c2cc(C)sc2c2cnn(CC(=O)OC)c(=O)c21 12113477 DZIPXFXSRHJQRI-UHFFFAOYSA-N 317.370 2.080 30 40 DEEB CC(C)N1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@H]2C1 1565547880 PKLZKIRGKGQQQT-JKSUJKDBSA-N 319.449 2.028 30 40 DEEB N#Cc1nc(NC(=O)Cc2csc(-c3ccco3)n2)[nH]c1C#N 40501114 KFDWTERBJUMTIC-UHFFFAOYSA-N 324.325 2.051 30 40 DEEB C/N=C1/S/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1C 101638040 FJEAEPPOWLTHQM-UGCQAGLLSA-N 317.414 2.055 30 40 DEEB CCn1cc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)cn1 2767522 ANFZTFWLUKXJAS-UHFFFAOYSA-N 321.196 2.352 30 40 DEEB N#CCCN(Cc1cccnc1)CN1C(=O)c2ccccc2C1=O 20230659 GXCCCLVXXTXKAI-UHFFFAOYSA-N 320.352 2.051 30 40 DEEB COC(=O)c1ccccc1S(=O)(=O)Nc1cccc(C#N)c1 3328492 CCSFRACXOQTTFX-UHFFFAOYSA-N 316.338 2.146 30 40 DEEB N#Cc1ccc(OC(=O)c2ccc(N3CCOCC3)nc2)cc1 24574376 KDENKMIWOKNCDN-UHFFFAOYSA-N 309.325 2.009 30 40 DEEB C/N=C(/NCc1cc(OC)ccc1OC(F)F)NCC1CC1 97021937 ZAQWMKCTTROFEU-UHFFFAOYSA-N 313.348 2.372 30 40 DEEB COc1ccc(C(=O)C2CCN(c3nccnc3C#N)CC2)cc1 78732844 JOLNVWLGJPFQCG-UHFFFAOYSA-N 322.368 2.456 30 40 DEEB COc1ccc([C@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218103447 QVQROCXJISPUNR-IKGGRYGDSA-N 316.378 2.450 30 40 DEEB COC1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCCC1 225804551 KNNDFHIZAZLLOL-UHFFFAOYSA-N 302.330 2.381 30 40 DEEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccnc1 3267389 VGMZLDIRNNPVMT-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC1CCCCC1 8772479 GMNKGJWEXUPLMS-UHFFFAOYSA-N 315.417 2.493 30 40 DEEB CC/N=C(/NCc1ccc(C)cc1O[C@@H]1CCOC1)NC1CC1 97021961 ROPSOSCPJNXXJP-MRXNPFEDSA-N 317.433 2.380 30 40 DEEB C=CCOCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C 95468423 ZTQAAVMUZAUTNH-UHFFFAOYSA-N 320.780 2.162 30 40 DEEB CC(C)S(=O)(=O)CCCn1ncnc1-c1cccc(C#N)c1 95411932 FRJCNNPNNZSGES-UHFFFAOYSA-N 318.402 2.030 30 40 DEEB COc1cccc(/C=N\n2nnnc2Nc2ccccc2)c1O 32116674 JBWOVZHUJQKSCW-YBEGLDIGSA-N 310.317 2.013 30 40 DEEB C=CCNc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1C(=O)O 217557653 AGFWLJJWGKNQLN-JTQLQIEISA-N 312.391 2.060 30 40 DEEB C[C@@H](O)CN1CCC(CN(C)Cc2cc(C#N)ccc2F)CC1 69974078 FZEVYCHTADTXPM-CQSZACIVSA-N 319.424 2.222 30 40 DEEB C/C(=N\OC(=O)c1nn(C)cc1Br)c1ccccn1 13596614 TYFHPJJQUBXREV-LZYBPNLTSA-N 323.150 2.159 30 40 DEEB Cc1nnc2ccc(N3CCC(C#N)(c4ccccc4)CC3)nn12 2087065438 KUIGXMLAAPGTQT-UHFFFAOYSA-N 318.384 2.495 30 40 DEEB COC[C@]12CCCO[C@H]1CCN(C(=O)C1(C#N)CCCC1)C2 1565548338 XRGLOSJEGDPJNO-WMLDXEAASA-N 306.406 2.114 30 40 DEEB C[C@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1ccccc1C#N 7545122 BZRLPASIDWJAMQ-JTQLQIEISA-N 312.285 2.267 30 40 DEEB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cccc(C#N)c1 10353392 GJUPOVSKGSPYGS-OAHLLOKOSA-N 313.357 2.482 30 40 DEEB CSc1ccc(C#N)cc1NC(=O)[C@H]1CC(=O)N(C2CC2)C1 69583957 BYWJOXONTDGMOR-NSHDSACASA-N 315.398 2.230 30 40 DEEB Cc1cc(-c2nnc(S)n2/N=C/c2ccc(F)cc2)[nH]n1 5625922 REWSYHVQOXIEGQ-VIZOYTHASA-N 302.338 2.287 30 40 DEEB N#C[C@@H](C(=O)c1cccc2c1OCC(=O)N2)c1ccc(F)cn1 80420046 ZYFZTLZFRBAQDV-LLVKDONJSA-N 311.272 2.042 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@H]2CCCC[C@@H]21 71825488 FZUPAIRFKLTQMK-JQFCIGGWSA-N 314.385 2.496 30 40 DEEB C#CCN1CCN(CCCC(=O)Nc2c(C)cccc2C)CC1 89946811 FLVWVJVQLZSDSF-UHFFFAOYSA-N 313.445 2.273 30 40 DEEB N#Cc1cccc(CN2CCC[C@H]2C(=O)NCc2ccco2)c1 37171517 QKMRSRYOOZARRP-KRWDZBQOSA-N 309.369 2.432 30 40 DEEB Cc1cc(N2C[C@H](C)O[C@@]3(CCO[C@@H](C)C3)C2)c(C#N)cn1 521395878 XACIXLWXSOKLRE-GRDNDAEWSA-N 301.390 2.425 30 40 DEEB C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 229771103 GYTSMBNRXNOQKU-LBRJOISOSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CCn1ncc(N=C(O)N2CCC(=O)[C@H](C)C2)c1C(F)(F)F 329123024 LEDQQQNJQPGCDB-MRVPVSSYSA-N 318.299 2.378 30 40 DEEB CCO[C@H]1C[C@H](N/C(=N/C)NCc2noc(C)n2)C1(CC)CC 96484218 RQZSUSSSCZRLOI-STQMWFEESA-N 323.441 2.027 30 40 DEEB C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](CCCC)O2 252500945 UAAANDAWGUTWKR-AWEZNQCLSA-N 324.402 2.041 30 40 DEEB CCN(CC)/C(N)=N/C[C@@H](c1ccc(C)cc1)N1CCOCC1 75583780 HQATYJONRJGEGW-KRWDZBQOSA-N 318.465 2.025 30 40 DEEB Cn1c2ccccc2c2nnc(N/N=C\c3ccccn3)nc21 5487434 QTVNIFNYIYCKMI-ZDLGFXPLSA-N 303.329 2.358 30 40 DEEB C=CCNC(=O)CSc1nc2ccsc2c(=O)n1CC=C 11270690 ABBBXCDINOINAL-UHFFFAOYSA-N 321.427 2.038 30 40 DEEB CN1CCN(CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)CC1 102241587 KEWQZVLFZPOBPD-AQTBWJFISA-N 313.445 2.114 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(NC(N)=O)cc1 25104115 NPCBRAUNJWCVCU-UHFFFAOYSA-N 308.341 2.321 30 40 DEEB N#Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 28707498 PBAULSJSKFFMNK-UHFFFAOYSA-N 322.368 2.004 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccccc2F)C1=O 18120150 GZUMMLODGNUPKF-ACCUITESSA-N 317.320 2.166 30 40 DEEB C[C@H](Sc1ncn[nH]1)C(=O)N(CCC#N)c1ccccc1 5737076 VGNCXESVDAOTQR-NSHDSACASA-N 301.375 2.232 30 40 DEEB Cc1[nH]c2ccccc2c1/C(O)=N/S(=O)(=O)Cc1ccon1 96446468 WQWNBSDBNUQPCF-UHFFFAOYSA-N 319.342 2.299 30 40 DEEB COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccco2)cc1 22637693 XHFPDNKICLICNR-AWEZNQCLSA-N 313.309 2.496 30 40 DEEB C/C(O)=C(C(=O)Nc1cc(C)on1)/C(=N/N)c1ccccc1 100492617 XJRAQAFSGDMPIE-BHTJOUODSA-N 300.318 2.117 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)COC2CCCC2)cc1 48584796 RNCAAOPJSKPSGX-UHFFFAOYSA-N 313.375 2.300 30 40 DEEB COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC#N 5201106 RJSGOKBCERIJOL-XYOKQWHBSA-N 320.395 2.429 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1Cn1cccn1 69815904 KEJYGJHROTYWMJ-ZBFHGGJFSA-N 324.384 2.213 30 40 DEEB CC(C)n1cc(C#N)c(NC(=O)N2C[C@H]3CCCN3C[C@H]2C)n1 93092472 TYFWFOQHCYAQQP-TZMCWYRMSA-N 316.409 2.036 30 40 DEEB Cc1nnnn1-c1cccc(NCCOc2cccc(C#N)c2)c1 96427427 SRXAAESQZLLZEP-UHFFFAOYSA-N 320.356 2.333 30 40 DEEB C=C(C)[C@@H](NC(=O)CCn1cncn1)c1ccc(F)c(F)c1 186063515 ZEBXDOWMHUDZJB-OAHLLOKOSA-N 306.316 2.380 30 40 DEEB COCCN1CCCC[C@@]12CC(=O)N(c1cccc(C#N)c1)C2 96217284 FFDOLUJJLJAUJQ-SFHVURJKSA-N 313.401 2.166 30 40 DEEB N#CC1(NC(=O)C(F)(F)F)CCN(Cc2ccccc2)CC1 95218349 QPEULLXCVFOUIW-UHFFFAOYSA-N 311.307 2.223 30 40 DEEB Cc1cccc(N(C)S(=O)(=O)c2ccc(CC#N)cc2)n1 97101535 HRACBWCGGUCXGW-UHFFFAOYSA-N 301.371 2.281 30 40 DEEB C=CCNc1nn(-c2ccc(Br)cc2)nc1C(=O)O 256048042 QHVHZBDRWLMNJR-UHFFFAOYSA-N 323.150 2.326 30 40 DEEB NC(=O)N=Cc1cc(Cl)cc(I)c1O 254479586 UGWFUQLFEYZHMU-UHFFFAOYSA-N 324.505 2.148 30 40 DEEB CN(C)c1cccc2c(S(=O)(=O)NCCS)cccc12 13162937 NIZZMACEVFIQSD-UHFFFAOYSA-N 310.444 2.114 30 40 DEEB in-vitro N#Cc1ccc(N2C[C@H]3CN(c4ncccc4F)C[C@H]3C2)nc1 2086964108 WPMVJNHJDGIWFV-OKILXGFUSA-N 309.348 2.060 30 40 DEEB COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(F)cc1 33961304 HZRWPOMNHPADJU-AWQFTUOYSA-N 316.336 2.021 30 40 DEEB CCO[C@H]1CCCN(C(=O)[C@H](C)Oc2ccccc2C#N)C1 71825620 ZDDHDQATYRSKED-ZFWWWQNUSA-N 302.374 2.353 30 40 DEEB C[C@@H](COc1cccc(C#N)c1)OC(=O)c1cc(C#N)cn1C 83769426 UFVDBYTTXQCBBM-LBPRGKRZSA-N 309.325 2.393 30 40 DEEB Cn1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 8714611 YVPUMOJFZYNLRZ-UHFFFAOYSA-O 320.372 2.448 30 40 DEEB COC(=O)c1cccc(/N=C\c2ccc(OCC(N)=O)cc2)c1 408961771 DWOTYFQOGAIHRP-GRSHGNNSSA-N 312.325 2.088 30 40 DEEB CN(C)c1cccc(OC[C@@H](O)COc2ccc(C#N)cc2)c1 95974912 BANSPVJFGVMOIA-INIZCTEOSA-N 312.369 2.443 30 40 DEEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@@]2(N)C#N)cc1 218044647 RUWGGRWSZFLMLO-ZACQAIPSSA-N 312.394 2.156 30 40 DEEB CC(C)N1CC[C@H](CNC(=O)[C@@H](C)Oc2ccccc2C#N)C1 63490002 UZHPWNNIZROYDX-HUUCEWRRSA-N 315.417 2.172 30 40 DEEB O=S1(=O)C=C[C@H](/N=C/c2ccc(Br)cc2)C1 12174012 YLMALUMVSFBMQV-DELQEKLWSA-N 300.177 2.179 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C2\C(O)=NN=C2C(F)(F)F)cc1 16427912 ASZAXGLUTXUQLY-UHFFFAOYSA-N 301.184 2.251 30 40 DEEB CN(C(=O)C(C)(C)C)[C@H]1CCCN(c2cccc(C#N)n2)C1 2087126144 BPVWKYAWRQSJRS-AWEZNQCLSA-N 300.406 2.427 30 40 DEEB C[C@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1sccc1C#N 7202888 HXLXUVIIPCSVAS-QMMMGPOBSA-N 318.314 2.329 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN2CCCC[C@@H]2C1 71839672 YXFPHKVQJWOYKO-GOEBONIOSA-N 313.401 2.022 30 40 DEEB COc1ccc(C(C)(C)C)cc1NC(=O)Cn1cnc(C#N)n1 21913979 GARLUQQXHPXLDS-UHFFFAOYSA-N 313.361 2.095 30 40 DEEB C[C@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C[C@H](C)O1 33403093 CWBFRVBTNAEFHJ-QWRGUYRKSA-N 319.430 2.156 30 40 DEEB N#C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)C(=O)c1cocn1 105758100 STXNNWTYRBFYCD-QMMMGPOBSA-N 307.668 2.428 30 40 DEEB C=CCn1cccc(C(=O)Nc2cc(OC)cc(OC)c2)c1=O 1397096 SURCHBMXDARQRT-UHFFFAOYSA-N 314.341 2.304 30 40 DEEB CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1C#N 56696263 RAOSRXNOJDMOEK-UHFFFAOYSA-N 304.353 2.427 30 40 DEEB CC[C@H](O)CN(CC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1 58343422 BFUUOEQTDHHUKG-WMZOPIPTSA-N 317.433 2.318 30 40 DEEB CCOC(=O)N1CCC(=NNc2ccc(C(=O)O)cc2)CC1 5445419 JRJWZAUTRBSPKJ-UHFFFAOYSA-N 305.334 2.405 30 40 DEEB C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C 5528867 HJDTYUCWQICDMF-DOMZBBRYSA-N 302.399 2.337 30 40 DEEB Cc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1 4811454 XEBVKYNYEQLCJM-UHFFFAOYSA-N 319.388 2.370 30 40 DEEB CN1CC[C@@H](Nc2cc(C#N)c3cc(Cl)ccc3n2)C1=O 78021114 AVNYFXKFFJSNKO-CYBMUJFWSA-N 300.749 2.402 30 40 DEEB O=S(=O)(N/N=C/c1cc(Cl)ccc1O)c1ccccc1 5684476 ZVBMHPHWYIUCGG-OQLLNIDSSA-N 310.762 2.358 30 40 DEEB CC(=O)N1C(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])c2ccccc21 17424900 HOLJKDDGHOLVLG-SDXDJHTJSA-N 324.296 2.304 30 40 DEEB N#Cc1cnc(N2CC(c3nnc4ccccn34)C2)c(Cl)c1 2298212803 VFMKNOABMTXABD-UHFFFAOYSA-N 310.748 2.253 30 40 DEEB CN(/N=C/c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21 76718 STGVPUCUSTVDHN-LICLKQGHSA-N 317.345 2.241 30 40 DEEB CN(Cc1ccco1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 40481502 UPCKROBCKDVYQD-UHFFFAOYSA-N 324.384 2.421 30 40 DEEB OC(COCC(F)(F)C(F)F)COCC(F)(F)C(F)F 103536804 NJAVGVZXWFYLMP-UHFFFAOYSA-N 320.176 2.181 30 40 DEEB in-vitro C=CCNC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 113961649 GGYNRMWASLWQKX-UHFFFAOYSA-N 324.446 2.152 30 40 DEEB C[C@H]1CN(C[C@@H](O)COc2cccc(Cl)c2C#N)C[C@@H](C)O1 108361779 MEOMGCSOTHHKJU-FRRDWIJNSA-N 324.808 2.061 30 40 DEEB N#Cc1cccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 5754588 AZPLARGWXMDFSZ-UHFFFAOYSA-N 319.320 2.081 30 40 DEEB C[C@H]1CN=C(N2CCN(c3ncc(C#N)cc3Cl)CC2)S1 71922400 ZYJLNEYMYRISDU-JTQLQIEISA-N 321.837 2.220 30 40 DEEB CCCS(=O)(=O)/N=C(\O)[C@@H](C)N1CCc2ccccc2C1 89971956 MVZNNLWBMYPEJX-GFCCVEGCSA-N 310.419 2.130 30 40 DEEB CCOC(=O)C(Br)=NNc1ccc([N+](=O)[O-])cc1 245241176 YMSGGNAAHDVJMH-UHFFFAOYSA-N 316.111 2.278 30 40 DEEB COc1ccc(-n2ccc(C(=O)N(C)C3(C#N)CCC3)n2)cc1 65493392 QBKVRIVSAAPTHR-UHFFFAOYSA-N 310.357 2.399 30 40 DEEB C=CCc1ccc(OCC(=O)NC(=O)NCCC)c(OC)c1 5497793 NKCCTFPVNICARQ-UHFFFAOYSA-N 306.362 2.038 30 40 DEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccnc2)cc1 6089805 MOILZKGQLYINQV-OAHLLOKOSA-N 324.336 2.346 30 40 DEEB CCn1c(=O)c(/C=N/c2cccc(N)n2)c(O)c2ccccc21 103461966 UJJINVOVYFGXAX-VXLYETTFSA-N 308.341 2.455 30 40 DEEB C[C@H](c1ccccc1)n1cnnc1SCC(=O)NCCC#N 53839987 GALNAPGFUVKKNW-GFCCVEGCSA-N 315.402 2.009 30 40 DEEB Cc1cc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)no1 58246009 PPFCABPIZHVXQV-UHFFFAOYSA-N 313.361 2.042 30 40 DEEB C/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C 4681968 VXRDSVQVFVQVQE-QMLLPTRZSA-N 311.794 2.228 30 40 DEEB COc1cc([C@H](C#N)NC(=O)[C@H]2C[C@@H]2C)cc(OC)c1OC 67701383 WIDSDGFNWIJTDF-DLOVCJGASA-N 304.346 2.049 30 40 DEEB C=C(C)CN(CC)C(=O)N[C@H]1CCCN(c2cccnc2)C1=O 96011037 PQGYRUMOIDGJDX-HNNXBMFYSA-N 316.405 2.185 30 40 DEEB Cc1ccc(-c2nc(C#N)c(N[C@@H]3CCS(=O)(=O)C3)o2)cc1 27025914 IFAUOSMBBBLCDF-GFCCVEGCSA-N 317.370 2.121 30 40 DEEB C=CC1CCN(C(=O)c2ccnc(O[C@@H]3CCOC3)c2)CC1 97110464 ZUVHFWBEPINZDF-OAHLLOKOSA-N 302.374 2.288 30 40 DEEB CC(C)(C#N)CCCN1CCc2cc(S(N)(=O)=O)ccc21 78972576 OBSMIQHMJUPFHB-UHFFFAOYSA-N 307.419 2.026 30 40 DEEB COC(=O)c1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1 408910212 JPWKFCARCXGYGH-AWQFTUOYSA-N 323.356 2.354 30 40 DEEB C=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1C 72242981 YAVQFMLHEMFTQV-CHWSQXEVSA-N 305.422 2.254 30 40 DEEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 225858497 BHXBWMITJHMIKN-ZDUSSCGKSA-N 302.422 2.399 30 40 DEEB CCCc1cc(/C(O)=N/S(=O)(=O)c2ccccc2F)[nH]n1 48588584 YRBATNRPZXJVAL-UHFFFAOYSA-N 311.338 2.195 30 40 DEEB Cn1c2ccccc2c2nnc(N/N=C/c3cccnc3)nc21 5580137 OVIAKIUIWAZNAD-VCHYOVAHSA-N 303.329 2.358 30 40 DEEB CC(C)N1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@H]2C1 1565547878 PKLZKIRGKGQQQT-HOTGVXAUSA-N 319.449 2.028 30 40 DEEB Cc1csc2ncc(C(=O)Nc3ccccc3C#N)c(=O)n12 4121157 NXFGCNKNKBZNPM-UHFFFAOYSA-N 310.338 2.188 30 40 DEEB C=CCn1nnc(NC(=O)c2cccc(O[C@H](C)CC)c2)n1 10148899 DSOUKRKVHDPVPE-LLVKDONJSA-N 301.350 2.289 30 40 DEEB COc1cccc(C(=O)[C@H](C#N)C(=O)NC2CCCCC2)c1 103503843 ZHYPIOOHWSWHGT-HNNXBMFYSA-N 300.358 2.467 30 40 DEEB COc1cc(C#N)ccc1OC(=O)c1cnn(-c2ccccc2)n1 24049040 HAVHOBCUODLVAM-UHFFFAOYSA-N 320.308 2.367 30 40 DEEB CCN(CCC#N)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 58406289 LUQAWBZMUSSVRP-KRWDZBQOSA-N 314.389 2.037 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C 69415618 GKUACHSTQWTYJE-OCCSQVGLSA-N 305.378 2.042 30 40 DEEB C[C@@H]1CCCc2sc3nc(SCC#N)n(N)c(=O)c3c21 19797063 AMUDZZRGWZGZHD-SSDOTTSWSA-N 306.416 2.227 30 40 DEEB COc1ccc(CNC[C@H]2COC3(CCCC3)O2)cc1C#N 95459513 KYVZPSOXBGWUNK-HNNXBMFYSA-N 302.374 2.342 30 40 DEEB C#CCOc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1 78997020 PRKKYFFECBQDHJ-ZWKOTPCHSA-N 307.349 2.087 30 40 DEEB C#CCOc1ccc2ccccc2c1/C=C1/NC(=O)N(C)C1=O 409188700 KDHTYWQPMCNKPF-RVDMUPIBSA-N 306.321 2.374 30 40 DEEB N#Cc1ccc(NC[C@H]2CCN(CC3(O)CCCCC3)C2)nc1 97203779 YCDLQVOVHUOEPC-MRXNPFEDSA-N 314.433 2.382 30 40 DEEB N#Cc1ccccc1CN1C(=O)NC2(Cc3ccccc3C2)C1=O 54920805 NSZGZHHLWMAUHI-UHFFFAOYSA-N 317.348 2.148 30 40 DEEB N#CC1(C(=O)N2CCN(Cc3cccnc3)CC2)CCCCC1 57428754 DJCXGWUGPHCUOU-UHFFFAOYSA-N 312.417 2.200 30 40 DEEB Cc1ccc2ncn(CC(=O)NC3(C#N)CCCCC3)c(=O)c2c1 40543345 VUJICSZYDDIYBX-UHFFFAOYSA-N 324.384 2.048 30 40 DEEB Nc1scc[n+]1CC(=O)c1ccc(OC(F)(F)F)cc1 26441426 HBGBHTHIZJTGMY-UHFFFAOYSA-O 303.285 2.399 30 40 DEEB C[C@H]1CN(CC(=O)Nc2ccccc2SCC#N)C[C@@H](C)O1 13098268 MCDBLRUYZSIJHU-BETUJISGSA-N 319.430 2.350 30 40 DEEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135844 ZMNUDEJGDYBHEB-RCOVLWMOSA-N 319.180 2.145 30 40 DEEB C[C@@H](NC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccn1 9339151 VHCPNFPXVOWDRQ-GFCCVEGCSA-N 308.341 2.425 30 40 DEEB C=CCC[C@@H](O)CN1CCC[C@H](C(=O)N2CCC(C)CC2)C1 96473636 QIAYZXQBELYIIY-DLBZAZTESA-N 308.466 2.284 30 40 DEEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccsc1 96060497 ZPBSFUALJDNUIT-CQSZACIVSA-N 304.419 2.179 30 40 DEEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1c1c(Cl)cccc1Cl 1573180 UMPLBAUFDHFUNL-RNFRBKRXSA-N 308.124 2.013 30 40 DEEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2n1CC 4484488 MQRMDQWURKQTSN-UHFFFAOYSA-N 318.402 2.160 30 40 DEEB Cc1n[nH]c(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)n1 11707373 CLUAWFCLLFKTML-JTQLQIEISA-N 307.423 2.279 30 40 DEEB N#C[C@H](CN1CCN(c2ccccc2)CC1)[C@@H](O)c1ccccn1 58159417 KDVIJIWVUCGIDE-VQIMIIECSA-N 322.412 2.077 30 40 DEEB C=C(Cl)COC(=O)[C@H](c1ccccc1)N1CCC(O)CC1 58425813 PVYICKYUIUXXAF-HNNXBMFYSA-N 309.793 2.480 30 40 DEEB C=CCO[C@H](C)C(=O)Nc1ccnn1-c1ccc([N+](=O)[O-])cc1 68104249 JXUPLLNBEINIIR-LLVKDONJSA-N 316.317 2.310 30 40 DEEB Cc1cc(C)c(C#N)c(S(=O)(=O)N(C)c2ccccc2)n1 4709450 YEEQADNRUPIOGP-UHFFFAOYSA-N 301.371 2.395 30 40 DEEB CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 69925587 PDDMAFIOKRPGPI-SJORKVTESA-N 312.417 2.351 30 40 DEEB C[C@@](C#N)(NC(=O)CNc1ccc2c(c1)C(=O)CCC2)C1CC1 96455520 RTHFFKKDERFLGC-SFHVURJKSA-N 311.385 2.426 30 40 DEEB N#CC1(C(=O)NCC[S@](=O)c2ccccc2)CCCCC1 71896473 RVZFUPAFVNLQNW-OAQYLSRUSA-N 304.415 2.384 30 40 DEEB COc1ccc([N+](=O)[O-])cc1/C=N\Nc1ccc([N+](=O)[O-])cn1 408914563 YLKCGVCQYGAAPF-CHHVJCJISA-N 317.261 2.353 30 40 DEEB COCCN(CCC#N)S(=O)(=O)c1ccc(C)cc1Cl 65624600 DXJAXIVSEXJHNC-UHFFFAOYSA-N 316.810 2.199 30 40 DEEB CN(c1cccc(C#N)c1)S(=O)(=O)c1cccc(C(=O)O)c1 63346544 YDHSDNQNSZUFMG-UHFFFAOYSA-N 316.338 2.082 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)C2CCOCC2)cc1C 66887025 UHQAPGCYNPNKLN-UHFFFAOYSA-N 313.375 2.075 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 18068581 JUDYCZJTGIMVGQ-HMEQZMJYSA-N 323.348 2.480 30 40 DEEB Cc1cnc(OC[C@@H]2CCCN(c3cc(C#N)ccn3)C2)nc1 1776001522 XVUGTSUETXRPFO-OAHLLOKOSA-N 309.373 2.347 30 40 DEEB CCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 6888125 YGWRMJKYSTYVPF-LLVKDONJSA-N 309.366 2.152 30 40 DEEB C#CCOc1ccc(CCNC(=O)[C@@H](C)OCC2CC2)cc1 58345522 DQOJVBKQAZTYAD-CQSZACIVSA-N 301.386 2.172 30 40 DEEB C[C@@H](Nc1ccc(CC#N)cc1)C(=O)NC(=O)NC1CCCC1 14095035 GGKLLKXXJAMURR-GFCCVEGCSA-N 314.389 2.321 30 40 DEEB C=CCOc1c(CNCCCN2CCOCC2)cccc1OC 4504156 JKQNCYHWESUTRU-UHFFFAOYSA-N 320.433 2.072 30 40 DEEB NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 19798257 JIGSKYYDAIMZKR-MRXNPFEDSA-N 322.364 2.224 30 40 DEEB Cc1cc(S(=O)(=O)/N=C(\O)c2c[nH]c(C#N)c2)c(C)s1 97049006 PRAATDMSDGLYPF-UHFFFAOYSA-N 309.372 2.258 30 40 DEEB O=C1CC[C@H](C(=O)Nc2ccccc2C#Cc2ccccc2)N1 76093723 LCSGSBLSOYHZKN-QGZVFWFLSA-N 304.349 2.304 30 40 DEEB Cn1cc(/C=C/C(=O)N[C@@H](C#N)[C@@H]2CCOC2)c2ccccc21 95403495 LKBRTQUVSVLQSR-LREFGLRZSA-N 309.369 2.236 30 40 DEEB C=CCn1cnnc1SCC(=O)N[C@H](C)c1ccccc1 5798373 QDEWKIWMWZCXBD-GFCCVEGCSA-N 302.403 2.434 30 40 DEEB C[C@H]1S/C(=N/N=C\c2cccc(Br)c2)NC1=O 13547943 SUWLHSPMWCUXEL-NCEFMCJXSA-N 312.192 2.391 30 40 DEEB C=CCNC(=O)CSc1nc2sc(C)cc2c(=O)n1CC 36615210 CNBAVHWRJILSGE-UHFFFAOYSA-N 323.443 2.181 30 40 DEEB C#CCNC(=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 40511852 VANOSMBDWQWPIB-INIZCTEOSA-N 308.385 2.241 30 40 DEEB Cc1cc(C)n(C[C@H]2CN(c3cccc(F)c3C#N)CCO2)n1 69387497 VGBRIACLRPBOEN-CQSZACIVSA-N 314.364 2.416 30 40 DEEB N#Cc1ccccc1N1CCN(C[C@H](O)c2ccccc2)CC1 69347795 NULWOEQVNTZRQL-IBGZPJMESA-N 307.397 2.414 30 40 DEEB C[C@@H](Sc1ncc(C#N)c(N)n1)c1nc2ccccc2c(=O)[nH]1 12557863 LJGCRGBFGLFQPP-MRVPVSSYSA-N 324.369 2.020 30 40 DEEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+]12CCN(CC1)CC2 13509726 ZJMONDWELKSROR-ZACQAIPSSA-N 309.474 2.136 30 40 DEEB C#CCNC(=O)CCNC(=O)C1(c2cccc(C)c2)CCCC1 69508281 PACAWYJXBOFBKE-UHFFFAOYSA-N 312.413 2.063 30 40 DEEB C[C@@H](C(=O)NC1CC1)N1CCC(Oc2ccc(C#N)cc2)CC1 69656974 STXKEOQKWHMJAE-ZDUSSCGKSA-N 313.401 2.069 30 40 DEEB C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C 97758702 GNMAYYCMPYARII-ZANVPECISA-N 316.361 2.204 30 40 DEEB C[C@@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1C#N 32910519 URAAWZFLEAFOJX-CYBMUJFWSA-N 308.337 2.420 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)c2nnc(C3CC3)s2)c1 195575560 IHGIRYWLZXOLKK-UHFFFAOYSA-N 312.398 2.472 30 40 DEEB CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)N(C)CC#N 5415158 PRXLESNXXZSAKF-KBPBESRZSA-N 307.438 2.279 30 40 DEEB biogenic,in-vitro CC[C@@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@H](C)CC 7385363 VQFBNBHCASGNLS-VXGBXAGGSA-N 318.421 2.157 30 40 DEEB COC(=O)c1sccc1NC(=O)COc1ccc(C#N)cc1 9753261 PIVADRJEGTZUNR-UHFFFAOYSA-N 316.338 2.424 30 40 DEEB COC(=O)c1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 3347091 IEFYPSRDIYWQBS-YBFXNURJSA-N 321.336 2.374 30 40 DEEB CN1C(=O)[C@]2(C=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 16741483 JQRLTMYQUYGAOT-LJQANCHMSA-N 324.380 2.374 30 40 DEEB C[C@@H](NC(=O)c1cc(C#N)c[nH]1)[C@H](O)c1ccc(F)c(F)c1 84059969 MKIWMUPGHXASQN-CLAHSXSESA-N 305.284 2.016 30 40 DEEB CC/N=C(/NCCc1cnn(C)c1)NCc1sccc1C 97012531 NPSNJXHCHIQGEH-UHFFFAOYSA-N 305.451 2.088 30 40 DEEB C=CCOc1ccc(/C=N/NC(N)=S)cc1Br 408744174 YZULGJHQLSSCPV-VGOFMYFVSA-N 314.208 2.181 30 40 DEEB N#CCSCCCN1CCN(C(=O)c2ccccc2F)CC1 80631071 OSWAVADPWISZBG-UHFFFAOYSA-N 321.421 2.230 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@@H](C)Cc1ccc(C(F)(F)F)cc1 96416159 AOUWUAAQBSDOPH-JOYOIKCWSA-N 312.291 2.339 30 40 DEEB COc1ccccc1OC[C@H](C)NC(=O)c1cc(C#N)cn1C 95409146 BYWPPPKIANJQNT-LBPRGKRZSA-N 313.357 2.103 30 40 DEEB CCC(CC)S(=O)(=O)/N=C(\O)c1nc(C)n2ccccc12 95404991 LJORQMWUKLNFDH-UHFFFAOYSA-N 309.391 2.466 30 40 DEEB C=CCNC(=O)Nc1cc(C(=O)N2CCSCC2)ccc1C 67307919 QCKJKKKHEBDGSY-UHFFFAOYSA-N 319.430 2.492 30 40 DEEB C=CCNC(=O)C[C@H]1Sc2cc(OCC)ccc2NC1=O 5016647 BXYNYVCJCZDHDL-CYBMUJFWSA-N 306.387 2.190 30 40 DEEB COc1cccc(N2CC(=O)C(c3nc(C)cs3)=C2N)c1 13723571 PMYJTILYMSETQQ-UHFFFAOYSA-N 301.371 2.177 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F 4540470 MKWQOJRIQSXWFB-CQSZACIVSA-N 307.321 2.147 30 40 DEEB C=CCNC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1OC 12758563 QLFZEKQHMLISBS-OAHLLOKOSA-N 304.390 2.143 30 40 DEEB CC(C)N(CCC#N)C(=O)CCn1c(=O)oc2ccccc21 69451877 DYNGKGKMHUAEHJ-UHFFFAOYSA-N 301.346 2.135 30 40 DEEB CCOC(=O)[C@@H](C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5325933 UGCIJWMHXLSZSU-UEFOHQGUSA-N 324.293 2.490 30 40 DEEB N#Cc1ccc(N2CCC[C@H](NC(=O)c3ccc[nH]3)C2)c(F)c1 68531607 QCIUENLQXVQHPP-ZDUSSCGKSA-N 312.348 2.424 30 40 DEEB CC/N=C(/N)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1 97021795 AFYWPPWOWIWXHG-GFCCVEGCSA-N 301.312 2.413 30 40 DEEB C[S@@](=O)CCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 95994337 DPXUEMXNCYBQKW-QKKBWIMNSA-N 306.431 2.434 30 40 DEEB C=CCOc1ccc(CN(C)C[C@@H](C)CS(C)(=O)=O)cc1 79098007 KOTQLIIEPCTZKD-CQSZACIVSA-N 311.447 2.364 30 40 DEEB CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1 96284926 YMYCVXPMSMNWEP-UHFFFAOYSA-N 310.328 2.139 30 40 DEEB COc1cc(/C=N/n2c(C)n[nH]c2=S)cc(OC)c1OC 5816039 LPBWGSVZXCJEJD-VGOFMYFVSA-N 308.363 2.157 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccccc1F 264434 SXHVWWFCLUQPBS-CQSZACIVSA-N 313.336 2.470 30 40 DEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(O)c1 9262303 GZAMEGWUBRBKCZ-WFASDCNBSA-N 304.309 2.423 30 40 DEEB CCCCCCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C 3209308 VSAVGULOUOHBHM-UHFFFAOYSA-N 321.425 2.146 30 40 DEEB CN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2ccccc21 100436147 LJROMFVCMPFPBP-NBVRZTHBSA-N 310.382 2.354 30 40 DEEB C#CCNC(=O)c1ccc(=O)n(Cc2c(F)cccc2Cl)c1 69416901 YWMAXNYWYWDYSQ-UHFFFAOYSA-N 318.735 2.052 30 40 DEEB C=CCO[C@H](C)C(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O 69951448 JONFSODMYOFKGS-DGCLKSJQSA-N 322.792 2.153 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H](C)C1 9609147 FJUNHZSDKPPJFY-LLVKDONJSA-N 301.390 2.055 30 40 DEEB Cc1ccc(C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)nc1 95435251 YQDLTXSJJSEOBV-UHFFFAOYSA-N 322.412 2.466 30 40 DEEB C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1Cl 35314836 YNEGQDKPSJTGJD-UHFFFAOYSA-N 312.764 2.277 30 40 DEEB C=CCNC(=S)Nc1ccc(Sc2ncccn2)nc1 223920586 QZZJNWORJCSWJV-UHFFFAOYSA-N 303.416 2.495 30 40 DEEB C=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(F)ccc21 100874438 NOLBCKXZUVJTCF-ICFOKQHNSA-N 320.345 2.343 30 40 DEEB CCOC(=O)N[C@H](CNC(=O)c1ccc(C#N)cc1)CC(C)C 31705474 WMGDXFXLSDKTPM-HNNXBMFYSA-N 317.389 2.449 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)CCc1nc2cc(Cl)ccc2s1 101009726 JAEZPSVCLJQCSK-VIFPVBQESA-N 321.789 2.337 30 40 DEEB CC[C@@](C)(C#N)NC(=O)CCN(Cc1ccccc1)C(C)=O 69529397 HYCBWGUIDHIQJZ-KRWDZBQOSA-N 301.390 2.234 30 40 DEEB O=S1(=O)CC[C@H](/N=C/c2ccc(Br)cc2)C1 8766907 ADDGLWDXLIDNBY-DELQEKLWSA-N 302.193 2.055 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCOc2ccccc2F)cc1 7215879 YKNIMSXIUVAQQX-UHFFFAOYSA-N 320.345 2.055 30 40 DEEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(N(C)C)cc1 8124241 AAKKFDRCEFAGTK-BRFSQIRFSA-N 320.462 2.120 30 40 DEEB CCOC(=O)[C@](C)(NC(=O)COc1ccc(C#N)cc1)C(C)C 72290148 YSMUPDLVFXLOHN-QGZVFWFLSA-N 318.373 2.031 30 40 DEEB C=C(Cl)CN1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 79036805 FQYSMKKWNIFEAA-MRXNPFEDSA-N 319.836 2.162 30 40 DEEB C=CCOC[C@H]1CN(C(=O)c2ccsc2)Cc2ccnn2C1 96189020 CRKOCTAPBADQAV-ZDUSSCGKSA-N 317.414 2.419 30 40 DEEB N#Cc1c(F)cccc1NC(=O)[C@@H]1CCCN1C(=O)C1CC1 96425053 KEQCFGGKBLPFAD-AWEZNQCLSA-N 301.321 2.037 30 40 DEEB Cc1cnn(C[C@@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)c1 71869972 GQFJFLNKLICMBF-KRWDZBQOSA-N 308.385 2.297 30 40 DEEB O=C(/C=N/O)Nc1cccc(Cl)c1I 17217686 QIZHZMIKFHWTLL-NYYWCZLTSA-N 324.505 2.343 30 40 DEEB N#CC1(NC(=O)CSc2ncc3ccccn23)CCCC1 24763814 VIYSFSNIKBNXEC-UHFFFAOYSA-N 300.387 2.379 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@H](C(F)(F)F)C1 40460837 NQDIZLFWKUSWTD-AAEUAGOBSA-N 305.344 2.315 30 40 DEEB N#CC1(C(=O)NCCc2cc(F)cc3c2OCOC3)CCCC1 57266262 BBCYOOAWMUZRLD-UHFFFAOYSA-N 318.348 2.435 30 40 DEEB CC(C)N1C(=O)/C(=N/N2C(=O)CSC2=S)c2ccccc21 6388626 DLYXSRBHKJNGRK-NTCAYCPXSA-N 319.411 2.006 30 40 DEEB COc1ccc(NCc2ccccc2C#N)cc1-n1nnnc1C 71924490 FDWLZXBXCYMANG-UHFFFAOYSA-N 320.356 2.463 30 40 DEEB CCc1nn(C)c(OC)c1CNc1ccc([N+](=O)[O-])c(C#N)c1 97145447 DSKHTEYWGVPUIS-UHFFFAOYSA-N 315.333 2.383 30 40 DEEB C=CCOC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1 25995312 IYGSLFIJZLIPDA-UHFFFAOYSA-N 322.320 2.022 30 40 DEEB Cc1ccccc1S(=O)(=O)/N=C(\O)c1ccc2c(c1)OCO2 46927917 QCKHRZJRSWZYMR-UHFFFAOYSA-N 319.338 2.417 30 40 DEEB C#CCNC(=O)c1ccc(NCc2ccc(OC(C)C)nc2)nc1 75610865 LMUSIWFUNINHPI-UHFFFAOYSA-N 324.384 2.239 30 40 DEEB C/N=C(\NCc1cc(C(=O)OC)c(C)o1)NCc1cccs1 73655349 FSUCKPYKCOQSQY-UHFFFAOYSA-N 321.402 2.301 30 40 DEEB COc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1 312524 RLZCHVAWAXAJQM-LICLKQGHSA-N 310.361 2.280 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)C3CC(F)(F)C3)[C@H]2C1 1565553589 FIGVUJWXZVNPBW-UBHSHLNASA-N 315.360 2.240 30 40 DEEB O=C1[C@@H]2[C@H](C(=O)N1O)[C@@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl 4566983 CILOQPOHAAIBQV-ASQNABRVSA-N 316.955 2.039 30 40 DEEB Cc1cc(NC(=O)Cc2noc3ccccc23)n(CCC#N)n1 58226795 WCHXSWUUPLHYDR-UHFFFAOYSA-N 309.329 2.428 30 40 DEEB CNC(=O)c1ccc(/C=C/C(=O)[C@H](C#N)c2ccccn2)cc1 49458209 NQNYDJPDAZSDFP-JOZWUWCOSA-N 305.337 2.331 30 40 DEEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1O 5686666 YJSWZTVNYOURFQ-FPYGCLRLSA-N 312.119 2.479 30 40 DEEB CN(C)CC(C)(C)C/N=C(\S)NCc1ccc2c(c1)OCO2 8694153 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2.122 30 40 DEEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccc1C(=O)O 408912322 FDZOWDXURDNMRG-UFWORHAWSA-N 309.329 2.266 30 40 DEEB CCN(CC#N)S(=O)(=O)c1ccc(C)cc1Br 48310600 SAJSJILHONNRBN-UHFFFAOYSA-N 317.208 2.292 30 40 DEEB N#Cc1ccc(OCCN2CCCC[C@@H]2C2OCCO2)cc1 69298861 WPDNQHRUDMVIDF-MRXNPFEDSA-N 302.374 2.164 30 40 DEEB CS(=O)(=O)Oc1ccc2c(c1)O/C(=C/c1cccnc1)C2=O 5896741 DISKNMZYPHNWTQ-VGOFMYFVSA-N 317.322 2.036 30 40 DEEB N#CC1(NC(=O)c2cc([N+](=O)[O-])ccc2OC(F)F)CCC1 96499803 CJXSHOHHUANKTG-UHFFFAOYSA-N 311.244 2.372 30 40 DEEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(O)c(O)c1 49547626 PXEYQNYJKHBBLC-MRXNPFEDSA-N 322.324 2.188 30 40 DEEB N#CCC[C@H](C#N)CN1C(=O)C[C@@]2(CCc3ccccc32)C1=O 195556969 HNABWBZRSZPMBJ-FZKQIMNGSA-N 307.353 2.073 30 40 DEEB O[C@]1(C#Cc2ccccc2)CCOC[C@H]1NCc1ccccc1 95951729 XZAFYIRZPVTLPF-WOJBJXKFSA-N 307.393 2.348 30 40 DEEB C=CCO[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2CCCO[C@H]12 96187047 FUOSNZQHZOSRQK-YCPHGPKFSA-N 307.415 2.252 30 40 DEEB N/C(=N\O)c1ccc(-n2cnc(Cl)c2Cl)c([N+](=O)[O-])c1 8552820 XUPZOKKKJDDOCM-UHFFFAOYSA-N 316.104 2.182 30 40 DEEB O=[N+]([O-])c1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1 4405597 WCTUTQWNNQIHQF-XNTDXEJSSA-N 309.289 2.017 30 40 DEEB C=CCSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12 1888913932 XNLVSJUGDRSFJB-UHFFFAOYSA-N 302.334 2.297 30 40 DEEB COc1ccc(C(=O)c2c(N)c(C#N)c3n2CCC3)cc1OC 12371214 RUNAWYBXPOCRKV-UHFFFAOYSA-N 311.341 2.136 30 40 DEEB N#Cc1c(F)cccc1NCc1ccc(N2CCNC(=O)C2)cc1 40520282 APMAULDJULLYIP-UHFFFAOYSA-N 324.359 2.246 30 40 DEEB COc1ccc(NC(=O)[C@@H](C#N)C(=O)[C@@H](C)SC)cc1OC 102766110 KPMRZTIVYVWSMV-KOLCDFICSA-N 322.386 2.103 30 40 DEEB FC(F)(F)c1nnc(S)n1/N=C/c1ccc2c(c1)OCO2 1102058 VRIZOIYQTWHPGZ-SYZQJQIISA-N 316.264 2.197 30 40 DEEB N#Cc1c(N)[n+](=O)c2cc(NC3CCCCC3)c(F)cc2n1O 19932287 HPSVXJXHYYFBQL-UHFFFAOYSA-N 318.332 2.131 30 40 DEEB O=C(C#Cc1ccccc1)N1CCN(c2ccccc2O)CC1 95419064 OJSXFSRWBQTGET-UHFFFAOYSA-N 306.365 2.093 30 40 DEEB CCCc1ccc(S(=O)(=O)/N=C(\O)c2cn(C)nc2C)cc1 73087226 KNIXDPSRPUPUJO-UHFFFAOYSA-N 321.402 2.375 30 40 DEEB COc1cc(/C=C2\SC(=O)N(CCC#N)C2=O)ccc1O 32594643 ICIQZWZRQHFZMV-WQLSENKSSA-N 304.327 2.351 30 40 DEEB CCN=C1S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CC 2032946166 NKQUIQVZHWSVQC-LBPRGKRZSA-N 323.393 2.494 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nncn1-c1ccccc1C 17103841 GGCARQMBUJYRIY-LBPRGKRZSA-N 302.403 2.359 30 40 DEEB CCOc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O 101102349 QUVNXCFAMZQWJV-LICLKQGHSA-N 320.370 2.189 30 40 DEEB C=CCn1c(=O)c2ccccc2n2c(SCCC#N)nnc12 12427576 MGHBJDRDTSMYGC-UHFFFAOYSA-N 311.370 2.236 30 40 DEEB CC(C)CN(Cc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 26653993 UUPFYGYVXGOICO-MRXNPFEDSA-N 306.431 2.203 30 40 DEEB CCOCCC/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-] 48423604 MPJXXXWATBIRFF-UHFFFAOYSA-N 316.335 2.057 30 40 DEEB C[C@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccsc1 76019852 KZPAZHUERCKTNL-INIZCTEOSA-N 315.398 2.327 30 40 DEEB N#Cc1ccc(F)cc1CNc1ccc(-n2cc(CO)nn2)cc1 97094971 HKWDPUCHHRIDEZ-UHFFFAOYSA-N 323.331 2.382 30 40 DEEB CC1CCN(C(=O)CO/N=C(\N)Cc2ccccc2Cl)CC1 48325828 UEGSQKFNPWASOX-UHFFFAOYSA-N 323.824 2.430 30 40 DEEB Cc1cnc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)nc1 1776007978 PUOYLTAXHSCEMQ-OAHLLOKOSA-N 309.373 2.347 30 40 DEEB CC(C)=NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1462278 FZFXQSNWJRPSFK-UHFFFAOYSA-N 317.418 2.167 30 40 DEEB N#Cc1cccnc1SCC(=O)Nc1ncc([N+](=O)[O-])s1 10231653 OKDJPTJNIWTVMH-UHFFFAOYSA-N 321.343 2.049 30 40 DEEB O=C1C=C(NCCc2ccc([N+](=O)[O-])cn2)C(=O)c2ccccc21 100349387 GMJBMWSWSFAEEE-UHFFFAOYSA-N 323.308 2.085 30 40 DEEB COc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCS2)cc1 3342775 OYAMTKWKIXRQKE-QPJJXVBHSA-N 307.396 2.412 30 40 DEEB C[C@]12CCC(=O)N1[C@H](C(=O)OCc1ccccc1C#N)CS2 27258496 KMLJTOZCEHFKKR-BBRMVZONSA-N 316.382 2.055 30 40 DEEB Cc1nnc([C@@H](C)N2CC[C@H](CNc3ncccc3C#N)C2)o1 65512259 CAZWXFVPRZAOHT-DGCLKSJQSA-N 312.377 2.140 30 40 DEEB C=C(Cl)CN1C(=O)N[C@@](C)(c2ccc(F)c(F)c2)C1=O 14139227 XAEUNBZCUNCUJP-ZDUSSCGKSA-N 300.692 2.484 30 40 DEEB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)cc1 5511081 UPIJKSMJBKLJJD-UHFFFAOYSA-N 323.352 2.278 30 40 DEEB COC(=O)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2O1 14571566 MCVMICPDGRZQPO-INIZCTEOSA-N 322.320 2.139 30 40 DEEB N#CC1(NC(=O)COc2ccc3ccccc3c2)CCOCC1 96406410 UGSKNKMLFMLRKM-UHFFFAOYSA-N 310.353 2.408 30 40 DEEB CC/N=C(/NCc1sc(C)nc1C)NCC(C)(C)N(C)C 97014218 IJBBUVKKGXOIMI-UHFFFAOYSA-N 311.499 2.155 30 40 DEEB C=CCn1c(S)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 218707590 JTGYWGUZFNOBSQ-VIFPVBQESA-N 306.366 2.383 30 40 DEEB C=CCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 225871967 FEZSDMAIXXESSI-UHFFFAOYSA-N 321.428 2.450 30 40 DEEB C=CCN(C)C(=O)N[C@@H]1CCCN(c2ccc(F)cc2C)C1=O 195571319 BJNOYEUIKIGPMC-CQSZACIVSA-N 319.380 2.457 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]2C1 96249644 SUMLBXKWSISEQL-HZPDHXFCSA-N 320.458 2.026 30 40 DEEB CC(C)COC(=O)N1CCCN(c2ccc(C#N)nc2)CC1 91478006 LHTMJGUEKORBHW-UHFFFAOYSA-N 302.378 2.258 30 40 DEEB N#Cc1nccnc1N1CCC(O)(c2ccc(Cl)cc2)CC1 2086923630 GNVGAEBNQBAFKR-UHFFFAOYSA-N 314.776 2.490 30 40 DEEB C=C(Br)CNCc1cn(C)nc1-c1cccnc1 75128301 NTGYKBZQPRUHAO-UHFFFAOYSA-N 307.195 2.480 30 40 DEEB CC(C)Cc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2 22861528 ZZZNSIYVBJASGO-UHFFFAOYSA-N 302.422 2.374 30 40 DEEB O=C1CNC(/N=C(\O)c2ccc(OCC3CCCCC3)cc2)=N1 54100829 WOGGWDDDCJYQSB-UHFFFAOYSA-N 315.373 2.436 30 40 DEEB COCc1ccccc1CNC(=O)COc1ccc(C#N)cc1 25304348 PFHHFPBXFOJBDS-UHFFFAOYSA-N 310.353 2.400 30 40 DEEB N#Cc1ccnc(N2CCN(c3nc4ccccc4o3)CC2)c1 25523182 YQJAJKNGVPRERX-UHFFFAOYSA-N 305.341 2.421 30 40 DEEB CC(C)(C)OCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 58172239 TYRIHZQDPPUIMB-QGZVFWFLSA-N 315.373 2.140 30 40 DEEB C[C@@H](ONC(=O)c1cccs1)C(=O)Nc1cccc(C#N)c1 69775611 OGRBRHHTFHEQAD-SNVBAGLBSA-N 315.354 2.308 30 40 DEEB N#Cc1cccc(OCCCn2c(-c3cccnc3)noc2=O)c1 89780705 HDVYLVOJGQTDTK-UHFFFAOYSA-N 322.324 2.239 30 40 DEEB N#C[C@@H](NC(=O)c1cccc(-n2cccn2)n1)C1CCCCC1 96451393 XOMCJSXUBSUXTE-OAHLLOKOSA-N 309.373 2.470 30 40 DEEB CN1CCN(C2CCN(c3cccc(F)c3C#N)CC2)C1=O 71859562 FHLNVOZNMJZNBA-UHFFFAOYSA-N 302.353 2.034 30 40 DEEB CCC[C@H]1CCN(/C(=N/C)NCc2cccc(C(=O)NC)c2)C1 97011753 NCYCHTLKFXMJOC-AWEZNQCLSA-N 316.449 2.244 30 40 DEEB Cn1cc(C[C@@H]2CCN(C(=O)NCc3cccc(C#N)c3)C2)cn1 84318234 KYEHHTUEFJCHEH-INIZCTEOSA-N 323.400 2.066 30 40 DEEB N#Cc1cccc(CN2CCC(C(=O)Nc3ncccn3)CC2)c1 95952950 WHTNYIRGZOAHCL-UHFFFAOYSA-N 321.384 2.199 30 40 DEEB C[C@H](Oc1ccccc1Br)/C(O)=N/S(C)(=O)=O 79029106 HWOBWMKJGXNSOW-ZETCQYMHSA-N 322.180 2.133 30 40 DEEB COc1cccc(-c2noc([C@@H](C)NC(=O)C(C)(C)C#N)n2)c1 96432741 MJFGUOQJJBSXCA-SNVBAGLBSA-N 314.345 2.472 30 40 DEEB COc1cc2ccc(/C(C)=N\NC(N)=S)cc2cc1OC 16951403 GMTMETKFHVFNQZ-MFOYZWKCSA-N 303.387 2.414 30 40 DEEB COc1ccccc1/N=C1\c2ccccc2O[C@H](O)[C@@H]1[N+](=O)[O-] 103584544 CVJLWTZGTVFBLE-BPHLLFOLSA-N 314.297 2.172 30 40 DEEB O=C(OCC#Cc1ccccc1)c1cccc(-n2cccn2)n1 77866940 MAIPISFPRGMOGH-UHFFFAOYSA-N 303.321 2.476 30 40 DEEB C#CC(CC)(CC)NC(=O)CN1CCN(c2ccccc2)CC1 57323134 UTTWZMJRAGFYKG-UHFFFAOYSA-N 313.445 2.117 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102759142 USFMJVZBSHMYGN-QKOYKTCQSA-N 322.364 2.082 30 40 DEEB C[C@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@H](C)O1 58191998 SFJSJHWCDOYGHS-QWRGUYRKSA-N 323.343 2.274 30 40 DEEB C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 58342514 LHOYBLLDAWRVMI-CYBMUJFWSA-N 316.382 2.134 30 40 DEEB N#CCCn1cc(/C=C/C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1 3355981 ULYRXSMZHVVHIE-AATRIKPKSA-N 312.285 2.470 30 40 DEEB C#CCN(C1CCCC1)S(=O)(=O)Cc1ccccc1[N+](=O)[O-] 95939987 PLRIHFNKYMEVDG-UHFFFAOYSA-N 322.386 2.302 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc(Cl)ccc1O 7505934 KNVCLGVXYXUPRD-HNNXBMFYSA-N 324.764 2.257 30 40 DEEB N#Cc1ccc(C(=O)N(CCC2CCCCC2)CC(N)=O)cc1 69351493 XKKZGNAKRVQNST-UHFFFAOYSA-N 313.401 2.456 30 40 DEEB CC[C@@H](C#N)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 97141885 QIQYELPGHXFPND-AWEZNQCLSA-N 301.390 2.132 30 40 DEEB C[C@H](C1CC1)N(CCC#N)C(=O)c1ccc(-n2ccnn2)cc1 95445101 RRDXEHMXIFFPFO-CYBMUJFWSA-N 309.373 2.422 30 40 DEEB CN1c2cccnc2CN(Cc2ccc(C#N)cc2)CC[C@H]1CO 225495959 HODYDSCQLDLHLR-KRWDZBQOSA-N 322.412 2.156 30 40 DEEB biogenic,in-vitro COc1ccc(/N=N/c2c(N)nn3c(N)c(C#N)cnc23)cc1 5675727 RMQWGQKFEWOCCM-FMQUCBEESA-N 308.305 2.189 30 40 DEEB CN(CC#N)[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O 101120809 PSBSEJVUIFDZDB-LBPRGKRZSA-N 313.279 2.146 30 40 DEEB N#C[C@@H](C(=O)CCC(=O)c1ccccc1)C(=O)NC1CCCC1 101372617 CHGLXBWXHVYBAF-HNNXBMFYSA-N 312.369 2.417 30 40 DEEB C#CCOc1ccc(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)cc1 78997027 PRKKYFFECBQDHJ-ROUUACIJSA-N 307.349 2.087 30 40 DEEB C#CCN1C(=O)S/C(=C\c2cc(OC)ccc2OC)C1=O 15012733 RQCBRSAEZDWJMY-LCYFTJDESA-N 303.339 2.373 30 40 DEEB C#CCNC(=O)c1ccc(N[C@H](CCO)c2cccs2)nc1 72293838 PQJITBDLIWLAJY-CYBMUJFWSA-N 315.398 2.042 30 40 DEEB CCc1nnc2n1C[C@H](CNCc1ccc(C#N)cc1F)CC2 72252964 OFLRBJUYMLSREN-ZDUSSCGKSA-N 313.380 2.203 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H](OC(C)=O)[C@H]12 66124122 JJMLQAVFDJXJAL-HKZZMGSESA-N 306.358 2.304 30 40 DEEB C#CCN1C(=O)S/C(=C\c2ccc(O)c(OCC)c2)C1=O 13939710 ILWYSNBNQVRTLM-LCYFTJDESA-N 303.339 2.460 30 40 DEEB Cc1cnn(-c2cc(N/N=C/c3cccc([N+](=O)[O-])c3)ncn2)c1 5509869 DBMDPJBFPOHXIP-QGMBQPNBSA-N 323.316 2.325 30 40 DEEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)C1CC(F)(F)C1 1565553587 FIGVUJWXZVNPBW-FPMFFAJLSA-N 315.360 2.240 30 40 DEEB CCC(=O)C1=C(N[C@@H](C)C(=O)O)C[C@H](c2ccccc2)CC1=O 100951969 FDPQVGKSANZLHZ-AAEUAGOBSA-N 315.369 2.429 30 40 DEEB C=CCN(c1ccc(C(=O)N[C@H](C)CC)cc1)S(C)(=O)=O 6596338 SIPSEBKAQBLUMA-GFCCVEGCSA-N 310.419 2.167 30 40 DEEB N#Cc1ccc(OCCN2CCC[C@@H](C3OCCO3)C2)cc1 69310227 JCSHTFJOSKLMNX-OAHLLOKOSA-N 302.374 2.022 30 40 DEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)Cc1cccs1)CCO2 107775487 SYLGOBBSIKRYTR-FMKPAKJESA-N 307.415 2.252 30 40 DEEB N=C(N)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1 408767681 GFLIKSGOFDIKLY-DJKKODMXSA-N 316.748 2.376 30 40 DEEB N#CCCCSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1 58370154 SAWQCAAIKCSKFN-ZDUSSCGKSA-N 321.450 2.453 30 40 DEEB CCCn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O 3887030 DAANZFZSABSQKF-UHFFFAOYSA-N 300.289 2.206 30 40 DEEB C=CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 14877631 DFWTYFUBPXQZEZ-AWEZNQCLSA-N 318.398 2.217 30 40 DEEB C=CCn1c(SCC(=O)NC(C)C)nnc1-c1ccncc1 6907667 HEKJELPREZJXPU-UHFFFAOYSA-N 317.418 2.143 30 40 DEEB C#CCNC(=O)[C@H](C)Nc1cnn(Cc2ccc(Cl)cc2)c1 97140110 MSGCMPHSYJPFCX-LBPRGKRZSA-N 316.792 2.135 30 40 DEEB N#CCNC(=O)[C@H](c1cccc(Br)c1)N1CCCC1 97212719 OCPZJOAZQPUBLA-ZDUSSCGKSA-N 322.206 2.226 30 40 DEEB C[C@H](c1ccccn1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 97378937 QDAAHCAOVKHKBL-OAHLLOKOSA-N 320.396 2.472 30 40 DEEB Cc1nc(C#N)c(C#N)n1Cc1nc2cc([N+](=O)[O-])ccc2o1 135482439 BMRDVEUHFJHJRG-UHFFFAOYSA-N 308.257 2.033 30 40 DEEB N#Cc1ccc(N2CCC[C@H](NC[C@H]3CCC=CO3)C2=O)cc1 275814583 YDJDUDNQNHEUOZ-SJORKVTESA-N 311.385 2.336 30 40 DEEB CC1(C)C[C@]2(C)O[C@@H]2[C@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 100019858 LENBNQSXDZTTGX-RSLMWUCJSA-N 306.233 2.449 30 40 DEEB C[C@@H](CCO)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 89370830 TUZOLFLJWPWURB-AWEZNQCLSA-N 309.369 2.367 30 40 DEEB C#CCNC(=O)CNC(=O)Nc1ccccc1Oc1ccccc1 51584502 XZKSCOLOJIPBED-UHFFFAOYSA-N 323.352 2.350 30 40 DEEB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCCCC#N)cc1 21712469 RXVIEOSAVNGFPS-UHFFFAOYSA-N 324.402 2.178 30 40 DEEB Cc1ccc(CNC(=O)C(C)(C)C#N)c(O[C@H]2CCOC2)c1 89623594 CGBDMZCKWVNINA-AWEZNQCLSA-N 302.374 2.329 30 40 DEEB C=CCn1cccc(C(=O)Nc2cc(OC)ccc2OC)c1=O 1397106 YWQWFGHFXIUNMB-UHFFFAOYSA-N 314.341 2.304 30 40 DEEB C=CCn1c(N)nnc1SCC(=O)Nc1cccc(C)c1C 45022941 NGUHFWGNMZTKNY-UHFFFAOYSA-N 317.418 2.394 30 40 DEEB C=CCOc1ccc(C(=O)N2CCOC23CCN(C)CC3)cc1 13693176 VFAMNIHNDOBVHQ-UHFFFAOYSA-N 316.401 2.146 30 40 DEEB CS(=O)(=O)Cc1cccc(C(=O)Oc2ccccc2C#N)c1 7780292 PMHXLQPCKCISLG-UHFFFAOYSA-N 315.350 2.322 30 40 DEEB C=CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O 5456753 YXLDLEMZZPAZDT-KYJZABPNSA-N 304.331 2.092 30 40 DEEB N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccncc1 4723520 SHCYTESUGNVLSO-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB C=CCSc1nnc(-c2ccccc2NC(C)=O)c(O)n1 8762799 ZUFJHULEMFYHKP-UHFFFAOYSA-N 302.359 2.481 30 40 DEEB N/C(=N/OCc1c(F)cccc1Br)[C@H]1CCOC1 92896976 SYPXQEGFVXNZIG-QMMMGPOBSA-N 317.158 2.414 30 40 DEEB O=C(C#Cc1ccccc1)N1CCC(OC[C@H]2CCCO2)CC1 83005427 FWCNNTRMCGBKOH-GOSISDBHSA-N 313.397 2.225 30 40 DEEB C=CCOC1CCN(S(=O)(=O)c2ccc(C)s2)CC1 84205586 BCTNLJZDLWGQOV-UHFFFAOYSA-N 301.433 2.412 30 40 DEEB CC(C)(C)S(=O)(=O)CC(=O)N(c1ccc(C#N)cc1)C1CC1 95982248 MMBZLLIAIDFQGK-UHFFFAOYSA-N 320.414 2.267 30 40 DEEB C[C@@H](C1CC1)n1cc(N=C(O)N2[C@H]3CC[C@H]2[C@@H](CO)C3)cn1 329800650 YKFQOOJCXIBCOV-FDEJFUCISA-N 304.394 2.245 30 40 DEEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48535724 SQPNJVCTWPTQBC-KOLCDFICSA-N 311.359 2.149 30 40 DEEB Cc1cc(NC(=O)c2cnc3ccccc3n2)n(CCC#N)n1 58283050 OIULJVJRZKMAKI-UHFFFAOYSA-N 306.329 2.301 30 40 DEEB COc1cc(/C=C2\SC(=S)NC2=O)ccc1OCC#N 12419233 GXGAXJYPJQDROS-XFFZJAGNSA-N 306.368 2.086 30 40 DEEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 13161470 GQPITIITUZJBSY-HNNXBMFYSA-N 319.320 2.183 30 40 DEEB COc1ccc2c(c1)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)N2 16916672 UPSQEQKPMMBXDV-UHFFFAOYSA-N 312.285 2.372 30 40 DEEB N#Cc1ccc(N2CCC[C@H](NC(=O)c3cccnc3)C2)c(F)c1 68530890 KJBGJPNWIPPSSK-HNNXBMFYSA-N 324.359 2.491 30 40 DEEB CCOc1ccc(OCCn2nc(C)c(C)c(C#N)c2=O)cc1 7025197 ASLWCQBVTNPHRG-UHFFFAOYSA-N 313.357 2.210 30 40 DEEB Cc1ccccc1-c1noc(Cn2nc(C)c(C)c(C#N)c2=O)n1 7384962 KERRQGOIKMMKKF-UHFFFAOYSA-N 321.340 2.139 30 40 DEEB N#CCCN(CC(F)(F)F)C(=O)c1cccc2c1OCCO2 76092212 VZMPXUFICOVSLN-UHFFFAOYSA-N 314.263 2.376 30 40 DEEB N#Cc1ccccc1/C=C/C(=O)Oc1ccc(-n2cnnn2)cc1 73151126 MORRJDPDOAISAC-BJMVGYQFSA-N 317.308 2.153 30 40 DEEB N#Cc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1 33856604 YNWNVSIITORISP-OQLLNIDSSA-N 303.346 2.329 30 40 DEEB C=C(C)CNC(=O)Nc1ccc(F)cc1S(=O)(=O)CC 157745135 GXSLILHUXLJHOH-UHFFFAOYSA-N 300.355 2.317 30 40 DEEB CCN/C=C(/C(=O)OCC)C(=O)c1cnc(Cl)c(F)c1 100039471 VPSFKAXOHMEKSN-VQHVLOKHSA-N 300.717 2.113 30 40 DEEB CC(C)N1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 108525269 OKKURWVQJFXVSV-ROUUACIJSA-N 317.408 2.381 30 40 DEEB N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2nccs2)C1 48367932 UPHTYGDYXAXAMU-LBPRGKRZSA-N 313.386 2.265 30 40 DEEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(OC)c1O 4921970 APCIXGAJXVNELH-LZYBPNLTSA-N 302.334 2.262 30 40 DEEB CNC(=NCc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2)NC 187118893 ARTUVRKYNLLCQY-UHFFFAOYSA-N 318.421 2.232 30 40 DEEB O/C(=N/[C@H](c1cccnc1)C1CC1)N1CCOCC(F)(F)C1 329630736 VMXZSNQTOAENHS-ZDUSSCGKSA-N 311.332 2.414 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1ccc(C(F)(F)F)cc1 96416161 AOUWUAAQBSDOPH-CABZTGNLSA-N 312.291 2.339 30 40 DEEB N#Cc1cccc(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)c1 69845175 NZJFQWOOHMSUNB-KRWDZBQOSA-N 319.364 2.089 30 40 DEEB CCc1n[nH]c(=S)n1/N=C/c1c(OC)cc(OC)cc1OC 8315206 BCVSYZLCTQAHQL-OVCLIPMQSA-N 322.390 2.411 30 40 DEEB CN(Cc1ccc(C#N)cc1Br)Cc1ncnn1C 96496407 JYAXEHNFYXGFLZ-UHFFFAOYSA-N 320.194 2.081 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccc(C)cc2C)n1 103707974 HAHSUXPEDZJNJF-LBPRGKRZSA-N 313.382 2.495 30 40 DEEB COc1ccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)c(OC)c1 147740 BQLSVZUCIFAEJE-HNNXBMFYSA-N 314.345 2.173 30 40 DEEB Cc1ccc[n+](CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 4902505 AEHHOVNSBFBSSI-UHFFFAOYSA-O 306.729 2.483 30 40 DEEB CC1(C)CN(C(=O)CSCc2ccc(C#N)cc2)CCO1 58342906 CAVIQFAOWUWQHL-UHFFFAOYSA-N 304.415 2.429 30 40 DEEB COC[C@@](C)(C#N)NC(=O)Cc1cccc2ccc(OC)cc12 95436215 QNUPRMNWSOWROG-GOSISDBHSA-N 312.369 2.436 30 40 DEEB CC/N=C(/NCc1noc(C)n1)N(C)Cc1sccc1C 88923303 QDWMQUBAQYQWFD-UHFFFAOYSA-N 307.423 2.345 30 40 DEEB N#Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 6084951 DHFXHOBVMXFFOJ-UHFFFAOYSA-N 322.280 2.356 30 40 DEEB N#Cc1cccc(CSc2nc3ccccc3c(=O)n2N)c1 71768791 CXABQYRQQATZMB-UHFFFAOYSA-N 308.366 2.274 30 40 DEEB CCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O 5390577 DIUOINJFAYCKNX-NGYBGAFCSA-N 307.741 2.263 30 40 DEEB N#Cc1cnc(SCc2c(F)cccc2[N+](=O)[O-])nc1N 69974998 XHMOQYSBYKZNKH-UHFFFAOYSA-N 305.294 2.270 30 40 DEEB CN(C)CCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1 309792796 RIMNFVYHRGRGST-UHFFFAOYSA-N 305.227 2.316 30 40 DEEB C=CCO[C@H]1CN(Cc2cccnc2OC)[C@@H]2CCCO[C@H]12 96187036 QOTHVXOXYFNIGK-PMPSAXMXSA-N 304.390 2.025 30 40 DEEB CC[C@H](C(=O)NS(=O)(=O)CCCC#N)c1ccc(F)cc1 154160788 FMSVBRJUFPAIKO-ZDUSSCGKSA-N 312.366 2.069 30 40 DEEB O=C1CSC(=S)N1/N=C/C=C/c1ccc([N+](=O)[O-])cc1 5375973 UIGDGHDTVCGTIC-BIZLIJPVSA-N 307.356 2.454 30 40 DEEB CCOc1ccc(-c2nnc(SCCCC#N)n2N)cc1 23006855 UWBVINBHPJCMLW-UHFFFAOYSA-N 303.391 2.453 30 40 DEEB CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1C1CC1 7618319 KLPJGDMDQFYDFR-HNNXBMFYSA-N 321.450 2.322 30 40 DEEB Cc1n(N)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 4866019 ULQHNDQTVLEXLN-UHFFFAOYSA-N 300.769 2.487 30 40 DEEB N#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@H]1CCOC1 108088978 YAHGUALFCUWSCP-AEGPPILISA-N 302.399 2.062 30 40 DEEB CS(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1 11836313 IENKWXGLVXVWKH-UHFFFAOYSA-N 315.350 2.319 30 40 DEEB CCCC/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 21132894 MLRRGIJQMVNYFU-ZDUSSCGKSA-N 319.430 2.081 30 40 DEEB N#Cc1ccc(N2CC[C@@H](CNc3ncccc3C#N)C2)nc1 65475324 OQNGKFBCYNCUMT-AWEZNQCLSA-N 304.357 2.158 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 69970473 SBAZCSBIDDKRHJ-SUMWQHHRSA-N 324.384 2.423 30 40 DEEB CCO[C@H]1C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C 71915826 IUISRNHKZROHKP-CABCVRRESA-N 322.430 2.181 30 40 DEEB C#CCOc1ccc(CCNC(=O)[C@@H]2CC23CCOCC3)cc1 95407322 WWSWNRZTMWUJHI-KRWDZBQOSA-N 313.397 2.174 30 40 DEEB CCNC(=NCC1CCN(c2ccccc2C#N)CC1)NCC 195531869 MAHWWOJQYKIYJO-UHFFFAOYSA-N 313.449 2.350 30 40 DEEB C/N=C(/NC)NCc1ccc(CN(C)C(=O)OC(C)(C)C)cc1 195539474 LPBGHHWMWZMWKX-UHFFFAOYSA-N 320.437 2.348 30 40 DEEB C/N=C(/NCc1nc(C)no1)NCC1(OC(C)C)CCCCC1 195546210 DSCAMYKDHIZAJH-UHFFFAOYSA-N 323.441 2.171 30 40 DEEB C=CCN1CCC2(CCN(C(=O)c3ccsc3)CC2)C1=O 96046826 OYJHIWUJEPWORA-UHFFFAOYSA-N 304.415 2.389 30 40 DEEB CCOC(=O)C1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 32627054 YSBMIIKGAILDBH-UHFFFAOYSA-N 301.346 2.365 30 40 DEEB in-vitro Cc1csc(CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)n1 21482095 WIMVQOLKJZEDSI-LLVKDONJSA-N 301.371 2.407 30 40 DEEB C=CCn1c(SCC(=O)NC)nc2sc(C)c(C)c2c1=O 3319272 IEYVTBFWFDWWAR-UHFFFAOYSA-N 323.443 2.099 30 40 DEEB C[C@H](NC(=O)c1ccco1)C(=O)OCc1ccc(C#N)cc1F 10613612 PYDSBACHOOTECI-JTQLQIEISA-N 316.288 2.152 30 40 DEEB C[C@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@H](C)O1 23994920 MUAVKHVFZJOTOZ-QWRGUYRKSA-N 307.781 2.259 30 40 DEEB N#CCNC(=O)[C@H](c1ccc(Br)cc1)N1CCCC1 95965116 MHKLVWJVRVDCGD-ZDUSSCGKSA-N 322.206 2.226 30 40 DEEB COCc1nccc([C@H]2CCCN(c3ccc(C#N)cn3)C2)n1 89420484 DXBQLTXSLIKBDK-AWEZNQCLSA-N 309.373 2.274 30 40 DEEB COc1cc(/C=C2\C(=O)C3CCN2CC3)cc(OC)c1OC 39281612 GFGKBAXEDKXEDL-MDWZMJQESA-N 303.358 2.348 30 40 DEEB O=[N+]([O-])c1ccc(/C=N\n2c(S)nnc2C(F)(F)F)cc1 1091204 OPJYFYUOWDDIBD-RZNTYIFUSA-N 317.252 2.376 30 40 DEEB N#Cc1ccccc1NC(=O)c1cc(C2CCOCC2)ncn1 1888854024 WIZRLJVMPVTMRG-UHFFFAOYSA-N 308.341 2.495 30 40 DEEB CCOc1ccc([C@@H]2/C(=C(/C)O)C(=O)C(=O)N2CCOC)cc1 102430677 MLDFRGULWURTGC-ATGUSINASA-N 319.357 2.016 30 40 DEEB C/C(=N\O)c1nnn(-c2cc(C(F)(F)F)cnc2C#N)c1C 1391407 QKNBDQFLHXRSAC-KPSZGOFPSA-N 310.239 2.059 30 40 DEEB Cc1nn(Cc2ccn(-c3cccc(F)c3)n2)c(=O)c(C#N)c1C 58295204 AAROXNSWPBLQJK-UHFFFAOYSA-N 323.331 2.105 30 40 DEEB Cc1nc(C)n(C[C@H]2CCCN(C[C@H](C#N)CCC#N)C2)n1 69740014 VYZJWRTXAXXBOV-HOTGVXAUSA-N 300.410 2.051 30 40 DEEB CCS(=O)(=O)NC1CCC(Oc2ccccc2C#N)CC1 69740890 JJQOFMPDNRSMBZ-UHFFFAOYSA-N 308.403 2.188 30 40 DEEB C=CCOc1ccccc1CNC(=O)NC1(CO)CCCC1 95416164 YPOPBBDRZLKEDM-UHFFFAOYSA-N 304.390 2.356 30 40 DEEB CC[C@@H](O)CN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 95944357 OXRXKYSOKAGVOW-OAHLLOKOSA-N 318.377 2.114 30 40 DEEB CN1CCO[C@@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@@H]21 95944345 GIXIBSFKMZFZIC-UONOGXRCSA-N 311.307 2.096 30 40 DEEB N#Cc1cc(Br)cn(C[C@H]2C[C@H]3CC[C@H]2O3)c1=O 522117844 ABHALESUIZQGTI-YUSALJHKSA-N 309.163 2.050 30 40 DEEB CCN(C[C@H](C)C#N)S(=O)(=O)N1CCCc2ccccc2C1 225707594 ZACVJSPXWNIJSA-CQSZACIVSA-N 321.446 2.161 30 40 DEEB C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccncc2CC)c1 97373917 JZKUSTAWFOTQRX-UHFFFAOYSA-N 321.380 2.018 30 40 DEEB C[C@H](NC(=O)c1ccccc1)C(=O)OCc1ccccc1C#N 5231933 URAAWZFLEAFOJX-ZDUSSCGKSA-N 308.337 2.420 30 40 DEEB CCCNC(=O)CN(C)C(=O)Nc1ccc(C#N)c(Cl)c1 40526448 PVTSTKQWSJCBKZ-UHFFFAOYSA-N 308.769 2.202 30 40 DEEB O=S1(=O)CC[C@@H](N(/N=C/c2ccco2)c2ccccc2)C1 6575319 OMBBJJFKSXBTLX-DSQDWWTGSA-N 304.371 2.307 30 40 DEEB Cc1nnc(N2CCN(Cc3ccsc3)CC2)c(C#N)c1C 24055012 PFOPOOLJSOBROU-UHFFFAOYSA-N 313.430 2.349 30 40 DEEB Cn1cc(CN[C@H]2CCCN(c3ccc(C#N)cc3F)C2)cn1 68991065 MDRMOBYHGWIHBH-HNNXBMFYSA-N 313.380 2.189 30 40 DEEB CCOc1ccc(Cl)c(C(=O)N[C@@]2(C#N)CCSC2)n1 69464463 ICOISOMNCYOLLH-CYBMUJFWSA-N 311.794 2.263 30 40 DEEB C=CCNC(=O)COCC(=O)Nc1cccc(Cl)c1Cl 4700058 ARHUJIJKYGTPBN-UHFFFAOYSA-N 317.172 2.251 30 40 DEEB N#C[C@@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CC1 97141678 APDUAUGLUCQGSJ-SNVBAGLBSA-N 320.201 2.156 30 40 DEEB C[C@H]1CCCCN1C(=O)CCNc1nccc(C#N)c1[N+](=O)[O-] 95414895 QOIRQONEIZEYOZ-NSHDSACASA-N 317.349 2.064 30 40 DEEB CCC/N=C(/NCCCc1nc(C)no1)NCc1ccco1 95405057 KQDAXNMATKWQDY-UHFFFAOYSA-N 305.382 2.049 30 40 DEEB N#CCc1ccc(CNC(=O)N[C@@H](CO)c2ccsc2)cc1 572359608 QCQAYUYREGFRRU-HNNXBMFYSA-N 315.398 2.347 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 227256264 YMSGKYCWHSEKNH-FQLRNTDVSA-N 305.337 2.089 30 40 DEEB N#CCc1ccnc(NC(=O)CSCc2cscn2)c1 532994528 OECKALNEBPQHMK-UHFFFAOYSA-N 304.400 2.476 30 40 DEEB COC(=O)c1ccc(Cl)c(Cn2cnc(C#N)c2C#N)c1 97379819 ZYQSRKCWLRPRJA-UHFFFAOYSA-N 300.705 2.115 30 40 DEEB C=CCNC(=S)N/C=C(/C(C)=O)C(=O)Nc1ccccc1C 16958356 BVJXLQZTWBNPOR-RAXLEYEMSA-N 317.414 2.057 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(O)cc2)c1 7985498 NVLYDFJVROGCJC-RMKNXTFCSA-N 322.320 2.459 30 40 DEEB COC1=CC(=O)C[C@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O 6037354 QPCYNIYZPDJCMB-XYZCENFISA-N 318.325 2.157 30 40 DEEB biogenic,in-vitro C=CCOC(=O)c1cnc2nc(-c3ccc(OC)cc3)nn2c1C 9926683 REMKAMSXTXULBH-UHFFFAOYSA-N 324.340 2.451 30 40 DEEB O=C(CCn1cncn1)Nc1cccc(C#Cc2ccccn2)c1 12546057 RAOCCEXOZYJYRI-UHFFFAOYSA-N 317.352 2.102 30 40 DEEB CCOC(=O)c1csc([C@@H](C#N)C(=O)c2cccnc2)n1 75572798 CGRDOHVFUWCCAB-JTQLQIEISA-N 301.327 2.205 30 40 DEEB C#CCN1CCC(C(=O)N[C@@H](C)COc2ccccc2C)CC1 65520699 UZMLLTYQPVAMPS-INIZCTEOSA-N 314.429 2.224 30 40 DEEB CN1CCC(C#N)(NC(=O)/C=C/c2ccc(Cl)cc2)CC1 72269956 UXSOMXHOBMHXQX-QPJJXVBHSA-N 303.793 2.457 30 40 DEEB Cc1nn(C)c(C)c1[C@H]1COCCN1Cc1ccc(C#N)cc1 95983627 SKRRNKCWOIVSPD-QGZVFWFLSA-N 310.401 2.482 30 40 DEEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C\c3ccncc3)cnc12 33322837 URISTDGPVMRNCA-UKWGHVSLSA-N 319.324 2.164 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)NC2[C@H]3CCCC[C@@H]23)cc1 18060857 JIRRNKIYARHKRO-PBWFPOADSA-N 308.403 2.376 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nncn1-c1ccccc1F 7189562 IHINOJVQBVUMML-SNVBAGLBSA-N 306.366 2.189 30 40 DEEB N#Cc1ccc(N2CCC(Oc3ccn4nccc4n3)CC2)cn1 2298071704 SFKWEGOYZLTIAK-UHFFFAOYSA-N 320.356 2.044 30 40 DEEB C[C@@H](OS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)[N+](=O)[O-] 3159303 AAUOTBHVDCJIBW-ZCFIWIBFSA-N 315.681 2.303 30 40 DEEB C=CCN(CC=C)[C@H](CNc1c([N+](=O)[O-])ncn1C)C(C)C 12823312 UNTMWRXYAVCLES-CYBMUJFWSA-N 307.398 2.439 30 40 DEEB CN(C)CCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N 5215427 NKZLAQWDDJJDTC-UHFFFAOYSA-N 301.306 2.095 30 40 DEEB Cc1ccc2c(CC(=O)OCC(=O)N(C)CCC#N)coc2c1 6560810 UBKJJXGIIDJERW-UHFFFAOYSA-N 314.341 2.199 30 40 DEEB CCOc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1 8691086 ZKKBSRURKXEYNQ-XDHOZWIPSA-N 314.414 2.479 30 40 DEEB COCCCn1c(S[C@H](C)C#N)nc2ccccc2c1=O 5801747 DOKHDTYUCBYGND-LLVKDONJSA-N 303.387 2.437 30 40 DEEB Cc1nn(C2CCOCC2)cc1NC(=O)c1cc(C#N)[nH]c1C 1548788146 BVUQLZUDQZOYBO-UHFFFAOYSA-N 313.361 2.304 30 40 DEEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCC(C)CC1 226278589 ZLQJJIJQIFMACE-UHFFFAOYSA-N 324.384 2.294 30 40 DEEB NC(=S)N/N=C1/c2ccccc2[C@@H]2Nc3ccccc3N[C@H]12 5590405 OFQNHPHZHAPBRM-PWBRVLMMSA-N 309.398 2.185 30 40 DEEB C=CCN(CC=C)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 60823 IUXVGNTXGVCYGS-UHFFFAOYSA-N 304.302 2.196 30 40 DEEB C=C(C)Cn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C 189166 YVZGKCNUUMOXCU-UHFFFAOYSA-N 322.434 2.138 30 40 DEEB N#Cc1cnn(-c2ccc(NC(=O)[C@H]3C[C@H]4C=C[C@H]3C4)cc2)c1N 102394787 PYWKUPGJGUKSKJ-MKBNYLNASA-N 319.368 2.477 30 40 DEEB CC(C)NC(=O)NCc1ccc(C(=O)OCCCC#N)cc1 21839203 HCZGDACEWSDHBK-UHFFFAOYSA-N 303.362 2.355 30 40 DEEB N#Cc1ccc(OCCCN(CC(N)=O)C2CCCC2)cc1 52826689 ZLDLKXMJXZAXDY-UHFFFAOYSA-N 301.390 2.057 30 40 DEEB CCOc1ccc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc1 42127975 RGRABDORHRZSPS-UHFFFAOYSA-N 315.417 2.279 30 40 DEEB N#Cc1cccnc1NCCNC(=O)N1CCc2ccccc21 44971935 RTGZNEXNJXWDMF-UHFFFAOYSA-N 307.357 2.137 30 40 DEEB CCOc1c(/C=N\N2C(=O)CSC2=S)cccc1OC 409329544 FPLHMYNYDYNRIN-AUWJEWJLSA-N 310.400 2.288 30 40 DEEB CS(=O)(=O)Cc1ccc(C(=O)Nc2sccc2C#N)cc1 8395071 SPQQNFNUXVAXLD-UHFFFAOYSA-N 320.395 2.417 30 40 DEEB C#CCNC(=O)COC(=O)COc1ccc(-c2ccccc2)cc1 7275729 ZBUCPTINOJWEQL-UHFFFAOYSA-N 323.348 2.025 30 40 DEEB CCCN/C(=N/C)NCc1ccc(C)cc1OC[C@@H]1CCOC1 97021820 UVOGYAZMUFESLK-OAHLLOKOSA-N 319.449 2.485 30 40 DEEB CC(C)Cn1cc(/C(O)=N/S(=O)(=O)c2ccsc2)cn1 97081471 DLEORXHASKDLDA-UHFFFAOYSA-N 313.404 2.294 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)c2ncc(Cl)cn2)c1 95429741 IJTANDPRJMUPNI-UHFFFAOYSA-N 300.749 2.186 30 40 DEEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC(C)(C)C 217432950 RLYIUVQWCAMMSP-UHFFFAOYSA-N 312.391 2.060 30 40 DEEB CC[C@@H](NC(=O)[C@@H](C#N)C(=O)c1cnn(C)c1)c1ccccc1 195577088 POWYQOHPCHVKNC-LSDHHAIUSA-N 310.357 2.010 30 40 DEEB CC1(C)C[C@]2(C)O/C(=N\Br)[C@@]1(C#N)C2(C#N)C#N 13658544 JFULWUISSJWHMS-DMPOVKSISA-N 307.151 2.457 30 40 DEEB N#CC1(NC(=O)CSC(=S)N2CCCC2)CCCCC1 21172647 DONYXDBLZDLUGY-UHFFFAOYSA-N 311.476 2.443 30 40 DEEB COC(=O)C1=CNC2=C(C(=O)CCS2)[C@H]1c1cccs1 25315200 YIMSZJXPBYKQFE-LLVKDONJSA-N 307.396 2.409 30 40 DEEB Cc1ccc(CN(C)S(=O)(=O)Cc2ccccc2C#N)o1 35124595 XWVCIZYWCLOCPP-UHFFFAOYSA-N 304.371 2.422 30 40 DEEB N#CCCCn1nnnc1Cc1ccc(Br)cc1 89787959 ICQPXDIVQLRBPO-UHFFFAOYSA-N 306.167 2.330 30 40 DEEB CN(CCCOc1ccccc1)CC(=O)N[C@@](C)(C#N)C1CC1 48057391 BGLSADPGLMUPCO-SFHVURJKSA-N 315.417 2.196 30 40 DEEB NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1cccnc1 3905498 PJUHZKUCLOGXGQ-UHFFFAOYSA-N 322.393 2.404 30 40 DEEB CCCc1sc(C(=O)OCC(=O)NCCC#N)cc1CC 5364314 QJTAWHMHHLLDSZ-UHFFFAOYSA-N 308.403 2.450 30 40 DEEB CC(C)OC[C@@H](O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 97021851 IJLNPFAYOKWALX-ZDUSSCGKSA-N 320.776 2.312 30 40 DEEB N#Cc1ccc(CS(=O)(=O)Nc2cnc(C3CC3)nc2)cc1 97114388 LNBBAVWMXHAQQT-UHFFFAOYSA-N 314.370 2.168 30 40 DEEB C=C(Br)CN1CCN(Cc2csc(C)n2)CC1 65591943 ZBGVTPSTGWULEC-UHFFFAOYSA-N 316.268 2.478 30 40 DEEB CCc1nnc(N2CC[C@@H](Cc3cnn(C)c3)C2)c(C#N)c1CC 95412123 KVGAHAIAWFACEK-ZDUSSCGKSA-N 324.432 2.276 30 40 DEEB COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253504792 LZOYWSPVLBDFBS-BLDHALOPSA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro N#Cc1cc(N2CCN(c3ccncn3)CC2)nc2ccccc12 1155124862 LGPXZYFYUUGMKL-UHFFFAOYSA-N 316.368 2.223 30 40 DEEB N#Cc1ccccc1CSCCNC(=O)C1CCOCC1 23298754 CTZPUKGQLDEVRF-UHFFFAOYSA-N 304.415 2.334 30 40 DEEB NC(=S)N/N=C1/CC(=O)N(c2ccccc2)[C@H]1c1ccccc1 104266730 OYCYPIGOUCFLBI-UYPHOHSBSA-N 324.409 2.354 30 40 DEEB C#CNc1nc(C)cc(-c2c(O)c3ccccc3n(C)c2=O)n1 101631682 ZRXOMLXNCAUDRR-UHFFFAOYSA-N 306.325 2.012 30 40 DEEB CCc1nnc(SCC(=O)Nc2ccccc2C#N)n1CC 20034292 GJZOONIWSIGUAU-UHFFFAOYSA-N 315.402 2.463 30 40 DEEB C=CCn1c(C)nnc1SCc1nc2ccccc2c(=O)[nH]1 3451052 JMGCOUKYMBQKRX-UHFFFAOYSA-N 313.386 2.301 30 40 DEEB Cc1nn(CC(=O)N(C)C2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] 6112091 YEOJHYJJDSBZRA-UHFFFAOYSA-N 319.365 2.093 30 40 DEEB CN(Cc1cccc(C#N)c1)Cc1nc2sccc2c(=O)[nH]1 14077185 MWQDBJGVKFLBPW-UHFFFAOYSA-N 310.382 2.488 30 40 DEEB C[C@H](Nc1ccc(CC#N)cc1)C(=O)NC(=O)NC1CCCC1 14095036 GGKLLKXXJAMURR-LBPRGKRZSA-N 314.389 2.321 30 40 DEEB COc1ccccc1CCNc1ncnc2c1cnn2CCC#N 65519950 WYNPOAYILLGLBH-UHFFFAOYSA-N 322.372 2.403 30 40 DEEB C#CC[C@H](OC(=O)[C@H]1CCCN(C(=O)OC)C1)c1ccccn1 69440872 QJFFNFJDHQKRSD-ZFWWWQNUSA-N 316.357 2.168 30 40 DEEB Cc1nscc1C(=O)N(C)CCOc1cccc(C#N)c1 97080422 VHERRWAJPCGVJH-UHFFFAOYSA-N 301.371 2.474 30 40 DEEB CN(C/C(O)=N/S(=O)(=O)C1CCCC1)Cc1ccccc1 89982074 ZXQZTYJVRQEHKE-UHFFFAOYSA-N 310.419 2.347 30 40 DEEB Cc1ccn(-c2ccccc2C/N=C(/N)N2CCSCC2)n1 128781856 ZFOKFCMQKYYHSM-UHFFFAOYSA-N 315.446 2.044 30 40 DEEB CC(C)C/C(O)=N/[C@H](CC(=N)O)C(=O)N1CCS[C@H](C)C1 330031981 GWBHOMGPKMYLCZ-GHMZBOCLSA-N 315.439 2.247 30 40 DEEB Cc1noc(C)c1CN1CC[C@@H](NC(=O)c2ccc(C#N)cc2)C1 98211981 ODUSMFCOBUCDBZ-MRXNPFEDSA-N 324.384 2.167 30 40 DEEB C[C@H](OCC(F)(F)F)/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53527492 ACBBJCAYNDMABE-ZETCQYMHSA-N 315.255 2.422 30 40 DEEB C=CCO[C@H]1CCN(C(=O)C2CC(C)C2)[C@H]1Cc1cnn(C)c1 1565552372 REKANXJHCWGYAH-KMZOKZLKSA-N 317.433 2.181 30 40 DEEB CN(CCC(=O)Nc1ccc(C#N)cc1)C[C@H]1CCCCO1 57379217 XLTNJTXBQXNKQV-MRXNPFEDSA-N 301.390 2.388 30 40 DEEB C[C@@H](OC[C@@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 58341131 ILMFGWRPQYTVGD-WBVHZDCISA-N 301.386 2.129 30 40 DEEB CCN(CC)c1ccc(/C=N/NC(=S)NC(C)C)c(O)c1 6299921 MYJGCPJQTUJRFS-MHWRWJLKSA-N 308.451 2.445 30 40 DEEB CC(=O)Nc1ccc2ncn(Cc3cccc(C#N)c3)c(=O)c2c1 6662269 XRAUYFSKEIQGRH-UHFFFAOYSA-N 318.336 2.275 30 40 DEEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1 70462109 MJZILWAJNVPSAF-UHFFFAOYSA-N 324.359 2.242 30 40 DEEB C=CCn1c(SCc2cc(F)ccc2[N+](=O)[O-])n[nH]c1=O 96469680 WDHCLBJHUSWGSE-UHFFFAOYSA-N 310.310 2.097 30 40 DEEB CCCS(=O)(=O)/N=C(\O)c1c(C(C)C)nn(C)c1Cl 96442336 YTIKUGDVVKBIOD-UHFFFAOYSA-N 307.803 2.241 30 40 DEEB C=CCOc1c(I)cc(CO)cc1OC 269989801 UHWPONFSWBTQPI-UHFFFAOYSA-N 320.126 2.357 30 40 DEEB O=C([C@H]1O[C@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 49181750 VOXQNTWMJFAWIA-YOFOWSBGSA-N 301.342 2.208 30 40 DEEB biogenic,in-vitro NC(=S)N/N=C1/c2ccccc2-c2nc3ccccc3nc21 12360521 STUORNNFYMTJOP-ZHZULCJRSA-N 305.366 2.196 30 40 DEEB CC1(C)OB(c2cc(OC(F)(F)F)ccc2N)OC1(C)C 169995278 XTSLVXIREYWOLN-UHFFFAOYSA-N 303.089 2.467 30 40 DEEB COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(C)=O)c1 361624 JCJIFXMJJAHONK-AWEZNQCLSA-N 306.387 2.086 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 103293168 ALNKTVLUDWIWIH-JCTKKGROSA-N 312.413 2.313 30 40 DEEB biogenic CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] 48566840 ICGOXXNPURFGSJ-QMMMGPOBSA-N 316.335 2.295 30 40 DEEB C[C@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2nc(N)nn21 18197846 HBNCTPAQPJPAGQ-JGVFFNPUSA-N 301.375 2.309 30 40 DEEB CS(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 6542424 FKGYAPGXJAZGAY-UHFFFAOYSA-N 300.339 2.214 30 40 DEEB CC(C)c1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 4802451 CCGVKNLWEQPSLM-UHFFFAOYSA-N 314.433 2.338 30 40 DEEB C[C@H](C(=O)N(CC#N)CC#N)N1CCC(Cc2ccccc2)CC1 71896112 DNURHAWPLZUBDM-MRXNPFEDSA-N 324.428 2.205 30 40 DEEB CC(C)CN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1 85263489 JVOJVPRHTVKWHQ-UHFFFAOYSA-N 304.375 2.133 30 40 DEEB CN(C)c1ncnc2c1CN(Cc1ccc(C#N)cc1F)CC2 97202465 BPPBEFAIYLUOBR-UHFFFAOYSA-N 311.364 2.112 30 40 DEEB O=C1OC[C@@H](COCC(F)(F)C(F)(F)C(F)(F)F)O1 169797568 WYTSCNURXYPSNP-SCSAIBSYSA-N 300.126 2.371 30 40 DEEB CCOC(=O)/C(=N/Nc1ccc(C(F)(F)F)cc1)C(=O)C#N 1554503435 KMHHCOWCTKIAAV-YBFXNURJSA-N 313.235 2.129 30 40 DEEB C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc(N)c2)c2ccccc21 85905 LKJBHBASXXWJEW-LJQANCHMSA-N 322.364 2.262 30 40 DEEB COc1ccc(OC)c(CN2CCN([C@@H](C)CC#N)CC2)c1 53603281 DGKPRWRXMODOGE-AWEZNQCLSA-N 303.406 2.124 30 40 DEEB Cc1ccsc1/C=N/CCc1ccc(S(N)(=O)=O)cc1 3191905 PPMDEDHYCDYTAV-MHWRWJLKSA-N 308.428 2.366 30 40 DEEB CN(CCC#N)C(=O)c1ccc(CSc2nccn2C)o1 58216063 VKIJTQHKTBQSOH-UHFFFAOYSA-N 304.375 2.291 30 40 DEEB N#C[C@@H](NC(=O)c1ncn(-c2ccccc2)n1)C1CCCCC1 92364087 JBKRQBMXILAHFS-OAHLLOKOSA-N 309.373 2.470 30 40 DEEB Cn1cc(CN2CCN(C3CC3)CC2)c(-c2ccc(C#N)cc2)n1 95995481 NJDHUQHIIGAKAV-UHFFFAOYSA-N 321.428 2.239 30 40 DEEB COC(=O)c1ccc(C(F)(F)F)nc1N(C)C[C@H](C)C#N 521394464 LKUYFCOBZQCLKK-MRVPVSSYSA-N 301.268 2.483 30 40 DEEB N#CCSc1nc2ncccc2c(=O)n1Cc1ccccc1 6805009 KFEASRMFEXBKQG-UHFFFAOYSA-N 308.366 2.455 30 40 DEEB N#CC1(C#N)[C@@H]2c3ccccc3[C@H]3C=C[C@H]([C@@H]2C3=O)C1(C#N)C#N 45070551 XHBKPFKUYZMYPO-LVQVYYBASA-N 310.316 2.319 30 40 DEEB Cc1ncsc1CN1CCCN(c2ncccc2C#N)CC1 96489675 CUZOHDARVQUIQK-UHFFFAOYSA-N 313.430 2.431 30 40 DEEB N#C[C@@H]1CCC[C@H](NCCNC(=O)Cc2cccc(F)c2)C1 252508239 XHTKNMIRCJXFES-ZBFHGGJFSA-N 303.381 2.156 30 40 DEEB C=C(C)CNC(=O)NCC1CCN(C(=O)c2ccccc2)CC1 156773038 DNCXAPMKQFZKGD-UHFFFAOYSA-N 315.417 2.414 30 40 DEEB C=C(O)[C@H](C(=O)c1ccccc1)[C@]1(O)C(=O)Nc2ccccc21 100066635 ZAMRFCVSTLPQHV-QAPCUYQASA-N 309.321 2.397 30 40 DEEB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C=O)cc1 107342 PQBOEVCLLCNGOW-GXSJLCMTSA-N 307.396 2.498 30 40 DEEB C[C@@H]1CN(c2nc3ccccc3nc2C(C#N)C#N)C[C@@H](C)O1 3220621 RJIANUBCRNKTDU-VXGBXAGGSA-N 307.357 2.374 30 40 DEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 9262155 DVEXWGMOZHBGTL-SWLSCSKDSA-N 304.309 2.423 30 40 DEEB C[C@@H]1Oc2c(cccc2C(=O)[C@H](C#N)c2ccccn2)NC1=O 103798398 AVGFJUJJUWKCMQ-CMPLNLGQSA-N 307.309 2.291 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@H]1C 23177714 YVMXSNREEAQTDH-LLVKDONJSA-N 301.390 2.197 30 40 DEEB CC(C)Oc1ccccc1Cn1cc([N+](=O)[O-])cc(C#N)c1=O 54915447 USTAXEOZEHGQKK-UHFFFAOYSA-N 313.313 2.464 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC[C@@H](N3CCCC3=O)C2)c1 69706480 JMJOFZRIQMCSJG-OAHLLOKOSA-N 312.373 2.177 30 40 DEEB Cc1nnc(/N=C(\O)c2c(O)n(C)c3ccccc3c2=O)s1 6925373 QDKOEZFCPYBDDH-UHFFFAOYSA-N 316.342 2.040 30 40 DEEB OCCN(Cc1ccccc1)C1(C#Cc2ccccc2)COC1 306145618 KSPCXXSHPVOIOM-UHFFFAOYSA-N 307.393 2.302 30 40 DEEB C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)[C@@H]1CCCO1 44937345 JMEQBCKFNOHZDL-RNCFNFMXSA-N 314.794 2.057 30 40 DEEB CN(c1nccs1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 96433500 ZQDARLIXJAQPKJ-UHFFFAOYSA-N 313.791 2.493 30 40 DEEB C=CCNC1=NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1 5601010 GYUBDLAWWGIGOY-NSHDSACASA-N 323.805 2.442 30 40 DEEB COc1cccc(/C=C2\SC(=S)NC2=O)c1OCC#N 12371659 UFRRMTWZHREDIA-YFHOEESVSA-N 306.368 2.086 30 40 DEEB CC(C)(C)C(=O)Nc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14143936 TYBQFRQLNSEAKT-UHFFFAOYSA-N 311.345 2.017 30 40 DEEB C=CCN1C(=O)C(=O)/C(=C(/C)O)[C@H]1c1ccc(OC)c(OC)c1 101152642 UFPWIUXATLLRJR-BAAYTWLHSA-N 317.341 2.174 30 40 DEEB N#CCC[C@@H](C#N)CN1C(=O)NC2(CCCCCCC2)C1=O 58356909 ATYKSJISANLAQD-ZDUSSCGKSA-N 302.378 2.465 30 40 DEEB C[C@@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1 6082249 GJVFGBSQPPNSBN-GFCCVEGCSA-N 324.336 2.235 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)c1 5560364 UGGIXOCQFLULJE-UHFFFAOYSA-N 320.308 2.230 30 40 DEEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(F)c1 4716234 QLMTZZKQHVZWDD-CQSZACIVSA-N 314.320 2.435 30 40 DEEB CC[C@](C)(C#N)NC(=O)CCN(Cc1ccccc1)C(C)=O 69529400 HYCBWGUIDHIQJZ-QGZVFWFLSA-N 301.390 2.234 30 40 DEEB C=C(Cl)COC(=O)/C(=C\c1ccccc1)n1nnnc1C 96806693 VKRCIOHGFINENI-MDWZMJQESA-N 304.737 2.275 30 40 DEEB C[C@H]1CN(CC(=O)Nc2c(C#N)oc3ccccc23)C[C@@H](C)O1 44875065 BPYUVZXSPNOOIL-TXEJJXNPSA-N 313.357 2.352 30 40 DEEB C[C@@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@@H](C)S1=O 570991767 RJEVSEVUFPLBTE-RKDXNWHRSA-N 317.336 2.318 30 40 DEEB C=CCN1CC[C@@]2(CCCN(C(=O)c3ccsc3)C2)C1=O 96224133 AAITZMZXTZFWMA-MRXNPFEDSA-N 304.415 2.389 30 40 DEEB O=S1(=O)OCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 1723874 WYRSNQDDRGJYCX-OAHLLOKOSA-N 304.367 2.041 30 40 DEEB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12 6455455 JESJUXKVZWFTPV-JXFSHQFZSA-N 314.728 2.045 30 40 DEEB CCc1nc(CN2CCN(c3cc(C#N)ccn3)CC2)cs1 29451744 JARBUSYLVPRDQA-UHFFFAOYSA-N 313.430 2.294 30 40 DEEB Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccccn1 24049995 QDSQFIKGAONECR-UHFFFAOYSA-N 311.389 2.058 30 40 DEEB CN(C)/C=N/C(=O)CNc1ncc(C(F)(F)F)cc1Cl 20218716 MPNVHHPJFSJVNK-NGYBGAFCSA-N 308.691 2.282 30 40 DEEB CCN(CC#N)C(=O)CCc1cc(OC)c(OC)c(OC)c1 68241596 OGYHSTQEWZFLKZ-UHFFFAOYSA-N 306.362 2.017 30 40 DEEB N#Cc1c(SCC(N)=O)nc2c(c1C(F)(F)F)CCCC2 8993264 QDJOKSRODWFJOY-UHFFFAOYSA-N 315.320 2.428 30 40 DEEB Cc1cnc(CN2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 88523712 HJORMZFRFAOZAT-SFHVURJKSA-N 307.401 2.168 30 40 DEEB CC(=O)c1ccc(F)cc1OCC(=O)N[C@@](C)(C#N)C1CC1 89331220 FODPGSGBVYUCSJ-INIZCTEOSA-N 304.321 2.216 30 40 DEEB COc1cccc(OCc2nc(SC)nc(N)c2C#N)c1 223692036 KDANNTHDPRAAAZ-UHFFFAOYSA-N 302.359 2.240 30 40 DEEB N#Cc1ncn(Cc2ccn(-c3c(F)cccc3F)n2)c1C#N 97379985 OZQPWJKBNZMOET-UHFFFAOYSA-N 310.267 2.139 30 40 DEEB C=CCN(C(=S)Nc1ccccc1)[C@H]1CCS(=O)(=O)C1 575423131 YHRSZHSWYFZUSS-ZDUSSCGKSA-N 310.444 2.059 30 40 DEEB C=CCOc1ccc(C(=O)N2CCn3c(nnc3C3CC3)C2)cc1 12158783 LNIRGBCPVLAGNN-UHFFFAOYSA-N 324.384 2.376 30 40 DEEB COC(=O)c1c(N)c(C#N)c2c(c1C(=O)OC)CCCCCC2 16189914 NXYHENDSSVIISL-UHFFFAOYSA-N 316.357 2.373 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CC3(OC)CCC3)[C@H]2C1 1565554763 ZKSLCGPWRGOQLO-JYJNAYRXSA-N 323.433 2.154 30 40 DEEB CCN1CCC[C@@H](NC(=O)N[C@H](C)c2ccc(C#N)cc2)C1 107046000 BZRJXZWIBDHANP-CZUORRHYSA-N 300.406 2.403 30 40 DEEB N#CCN(CC#N)C(=O)CSc1nc2ccccc2s1 58183856 PCCZKSBJPFXSSN-UHFFFAOYSA-N 302.384 2.264 30 40 DEEB COc1nc(N/N=C\c2ccccc2)nc(N2CCCCC2)n1 408731242 ZDEMPWIKIRRGSP-ATVHPVEESA-N 312.377 2.317 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2O)CC1 4905722 DHXVEOJIDJUIEQ-UHFFFAOYSA-N 324.340 2.499 30 40 DEEB CCN(CC)[C@H]1CCN(C(=O)NCc2ccc(C#N)cc2)C1 175156887 MOWRGDZJEGBVNC-INIZCTEOSA-N 300.406 2.184 30 40 DEEB N#Cc1cnc(NCCC(=O)NCc2ccccn2)c(Cl)c1 97108420 WHQUWTCTDFWRIY-UHFFFAOYSA-N 315.764 2.120 30 40 DEEB COCCCN/C(=N/Cc1cccs1)NCc1cc(C)no1 75583286 MJGJKHWJWNKDJG-UHFFFAOYSA-N 322.434 2.316 30 40 DEEB CCN(CC)CC#CCNC(=O)NCc1ccc(Cl)cc1 75164414 FZEIIPFGTRZRJC-UHFFFAOYSA-N 307.825 2.484 30 40 DEEB CSc1ccc(C#N)cc1NCC(=O)Nc1cc(C)nn1C 85276680 QZLKAKDQGTVSSB-UHFFFAOYSA-N 315.402 2.373 30 40 DEEB CO[C@H]1CC[C@@H](Sc2cccc[n+]2CC(C)=O)C[C@H]1OC 5707483 OYUUMPVEZXSEBN-QLFBSQMISA-N 310.439 2.238 30 40 DEEB CCn1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 40464874 XIGYPWMVZHVXRB-UHFFFAOYSA-N 312.373 2.053 30 40 DEEB CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)SC1=S 103469248 TWRSCPRNJVKDFG-LCYFTJDESA-N 310.360 2.200 30 40 DEEB COC(=O)CNC(=O)c1cccc(OCc2ccccc2C#N)c1 55141309 WUWQAGYCMDYDGW-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB N#Cc1ncn(CC(=O)Nc2ccc(N3CCCCCC3)cc2)n1 14144255 CRCDNXDVLCBSIC-UHFFFAOYSA-N 324.388 2.169 30 40 DEEB NC1=C(c2ccccc2)C(=O)CN1c1ccc(CC(=O)O)cc1 5572031 KHGDXWCRNXAIMC-UHFFFAOYSA-N 308.337 2.030 30 40 DEEB COc1cccc(N/N=C2\C(=N)N(c3ccccc3)N=C2N)c1 18006235 SBMRTENHKJZCAJ-UMAJDCITSA-N 308.345 2.233 30 40 DEEB COc1cccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c1OC 18222902 YPGKHYUMOTTXCQ-UHFFFAOYSA-N 324.384 2.208 30 40 DEEB C[C@H]1CCCc2sc3nc(SCC#N)n(N)c(=O)c3c21 19797064 AMUDZZRGWZGZHD-ZETCQYMHSA-N 306.416 2.227 30 40 DEEB CC(C)CN1C[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)CC1=O 84544229 BCWQZHOXXAAVPM-STQMWFEESA-N 324.384 2.244 30 40 DEEB N#C[C@@H]1CCCC[C@@H]1OC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 245312451 JHQCDNDCSODJOG-DCAQKATOSA-N 318.295 2.023 30 40 DEEB C[C@H](C#N)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 5970774 QRPWRFBFZMKSLV-GFCCVEGCSA-N 301.346 2.386 30 40 DEEB N#Cc1cccnc1N1CC(Cn2cc(Br)cn2)C1 1889089286 BWGMZFPIDQBUIU-UHFFFAOYSA-N 318.178 2.049 30 40 DEEB O=C(C[n+]1ccccc1CO)c1ccc(Br)cc1 1668596 SWASTVWQFRJTCB-UHFFFAOYSA-N 307.167 2.112 30 40 DEEB CCOC(=O)/C(O)=N/c1nnc(COc2ccccc2)s1 4879993 RXRCPODJFCEWIT-UHFFFAOYSA-N 307.331 2.268 30 40 DEEB N#Cc1c(F)cccc1N1CCN(Cc2cscn2)CC1 29860418 MTWKQNHDTDJXCE-UHFFFAOYSA-N 302.378 2.476 30 40 DEEB O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)n1nnnc1N2 12348978 JICDWVZSYJNFPF-ZDUSSCGKSA-N 301.737 2.349 30 40 DEEB CCCCCCCCOC(=O)CN(C)[C@H]1CCS(=O)(=O)C1 100747794 AOSOBSCIVUXRGI-AWEZNQCLSA-N 319.467 2.009 30 40 DEEB COc1ccc(N2CCN(c3oc(CF)nc3C#N)CC2)cc1 27019372 GGAWUJWRXFKWTG-UHFFFAOYSA-N 316.336 2.351 30 40 DEEB COc1cccc(CNC(=O)CSc2ncccc2C#N)c1 7051825 RLNXKIYRZHFJSE-UHFFFAOYSA-N 313.382 2.370 30 40 DEEB C#CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC 408929929 PUKXXFWZISIHHH-ZSSTZYNTSA-N 316.382 2.239 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2c(c1)OCO2 96042019 OPXNAJWEEKDBCE-QILLFSRXSA-N 317.385 2.350 30 40 DEEB N#Cc1cccc(OCCN2C(=O)NC3(CCCCC3)C2=O)c1 43117214 QXBDARNMMMOTOM-UHFFFAOYSA-N 313.357 2.192 30 40 DEEB N#Cc1ccc(OCCN2CCN(c3ccccc3O)CC2)cc1 16481246 MDWDYMDRWWTOSB-UHFFFAOYSA-N 323.396 2.465 30 40 DEEB C=CCN(Cc1ccccc1F)C(=O)COC[C@H]1CCOC1 70039308 FXBSDSHSELQPKD-AWEZNQCLSA-N 307.365 2.393 30 40 DEEB Cc1cccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 8747016 MNWGTBGFBBGHNK-UHFFFAOYSA-N 310.357 2.138 30 40 DEEB CC(=O)Nc1ccccc1OS(=O)(=O)c1ccccc1C#N 16091916 OOMOLNRHOIVGTR-UHFFFAOYSA-N 316.338 2.284 30 40 DEEB N#CC1(Cn2nnnc2Cc2ccc(Br)cc2)CC1 95452330 DQUTUVYVPRQQOK-UHFFFAOYSA-N 318.178 2.330 30 40 DEEB O=C(NCC#Cc1ccccc1)NC1CCN(CC(F)F)CC1 60978276 XRJKLSQNXQYNSB-UHFFFAOYSA-N 321.371 2.067 30 40 DEEB N#Cc1ccc(F)c(CN2CCNC(=O)[C@H]2c2cccs2)c1 96443526 PJKDCGAISVPAGO-OAHLLOKOSA-N 315.373 2.432 30 40 DEEB CO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1 96200193 WZVLFYWSAYOAGP-ZWKOTPCHSA-N 310.401 2.124 30 40 DEEB CS(=O)(=O)C[C@H](NCc1ccc(C#N)o1)c1ccccc1 154994719 LZLQMUHFOPPCEP-HNNXBMFYSA-N 304.371 2.027 30 40 DEEB Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1cccc(C#N)c1 14097334 NEHYHXZIVCPSSE-UHFFFAOYSA-N 316.338 2.366 30 40 DEEB C=CCO[C@@H]1CCN(C(=O)c2cc[nH]n2)[C@H]1Cc1ccccc1 1565548495 DFOIJDGLSBVRSW-DLBZAZTESA-N 311.385 2.438 30 40 DEEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)NC(=S)N2 2601631 QPTIYIKYYRTTQG-ZDUSSCGKSA-N 303.343 2.121 30 40 DEEB CCCC#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)C1CCCC1 1640769 XDXCEWNBVOZWDO-HKUYNNGSSA-N 319.445 2.349 30 40 DEEB CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])o1 480641 SSVMNTKZZICAJZ-MRVPVSSYSA-N 304.302 2.435 30 40 DEEB CC(C)=CC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460543 CQDSQROGSGSIMU-UHFFFAOYSA-N 300.362 2.038 30 40 DEEB C=CCNC(=O)Nc1cccc(C(=O)N2CCSCC2)c1C 69777087 DAZMEASRXZEBJF-UHFFFAOYSA-N 319.430 2.492 30 40 DEEB C=CCn1c(C)cc(C(=O)Cn2c(C)nc(C#N)c2C#N)c1C 97165538 FVXIVBDSJNJBKU-UHFFFAOYSA-N 307.357 2.422 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC[C@@H](Cn3cncn3)C2)c1 95995000 MVMXUOFQNDOCBG-CQSZACIVSA-N 310.361 2.094 30 40 DEEB C#CCNC(=O)CC1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 78996825 AMNVPZBRZUCEKM-AGUYFDCRSA-N 306.406 2.304 30 40 DEEB CCS(=O)(=O)C/C(=N/O)c1ccc(Br)cc1 96524452 HZQNFHGFXVDWAJ-BENRWUELSA-N 306.181 2.062 30 40 DEEB CC(C)c1noc(CC/C(O)=N/S(=O)(=O)c2ccccc2)n1 48405905 QOLILEKWTDTTDM-UHFFFAOYSA-N 323.374 2.471 30 40 DEEB CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F 16682066 ROMZBPLFSUOSKG-ZDLGFXPLSA-N 318.251 2.158 30 40 DEEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ncnc(C)c1C)C2 1565551760 KGZJLIHBNUJYHE-GOSISDBHSA-N 314.433 2.350 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1cccs1 100254894 HZEDTOUNWKXFPZ-WDEREUQCSA-N 306.347 2.255 30 40 DEEB CCCC#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCC1 1640770 XDXCEWNBVOZWDO-IEBWSBKVSA-N 319.445 2.349 30 40 DEEB CCOc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 105508289 AZTGECICMILNBR-YXMGTMDOSA-N 300.310 2.314 30 40 DEEB CN(Cc1ccc(C#N)cc1)c1ncc(C(N)=O)cc1Cl 54057861 YKQSBTVLODDDOI-UHFFFAOYSA-N 300.749 2.342 30 40 DEEB C=CC[C@@H]1S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O 12843875 ZAILFKFWNRWEBU-RKPNYOAGSA-N 302.403 2.250 30 40 DEEB COCCOCC(=O)Nc1cccc(C#Cc2ccccn2)c1 69383919 ZHPBXHONZGLTPN-UHFFFAOYSA-N 310.353 2.083 30 40 DEEB C/C(Cn1nc(C)cc1C)=N\OCc1cccc(C(N)=O)c1 63455912 RAFOIEZRTJYMGG-XDHOZWIPSA-N 300.362 2.192 30 40 DEEB C#CCOc1ccccc1NC(=O)N[C@H]1CCc2cn[nH]c2C1 253431420 RRIQUIURVHPKRV-ZDUSSCGKSA-N 310.357 2.101 30 40 DEEB N#Cc1cccc(C(=O)NCc2ccnc(-n3cccn3)c2)c1 40510769 RKVZIHNQLFIOIE-UHFFFAOYSA-N 303.325 2.069 30 40 DEEB C=C1C[C@H]2[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H](C1)N2C 1855011 AVOJQKKMOHRDQQ-VNQPRFMTSA-N 307.415 2.492 30 40 DEEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(C)(C)CC(=O)O 4951034 IVODMBWUGZWICB-PTNGSMBKSA-N 312.391 2.150 30 40 DEEB COc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)C[C@@H](C)C#N 58283163 MUOHYOOOFFJCSD-SYTKJHMZSA-N 318.373 2.344 30 40 DEEB CC(=O)Nc1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 3411381 ZIOHVQBAMFOUQK-UHFFFAOYSA-N 315.373 2.366 30 40 DEEB N#Cc1cccnc1N1CCCN(C[C@@H](O)c2ccccc2)CC1 65475132 XGYUFIHPTFUHTM-GOSISDBHSA-N 322.412 2.199 30 40 DEEB NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 6454287 NMGWKCHTMNJLNC-RGVLZGJSSA-N 304.357 2.147 30 40 DEEB CCC[C@@H](C#N)NC(=O)Cc1ccn(-c2ccc(F)cc2)n1 96426339 CNSVWKBVLZAGSA-AWEZNQCLSA-N 300.337 2.362 30 40 DEEB Cc1nc(-c2nc[nH]n2)sc1C(=O)[C@@H](C#N)c1ccccn1 76016898 SDUAIPHAUQALSP-VIFPVBQESA-N 310.342 2.122 30 40 DEEB O=[N+]([O-])[C@H]1C[C@H]1/C(O)=N/c1nc(-c2ccc(Cl)cc2)n[nH]1 95349721 UMACOWNUVRRBOQ-BDAKNGLRSA-N 307.697 2.378 30 40 DEEB C/N=C(/NCCC1=CCOCC1)NC[C@H]1CCO[C@H]1C(C)(C)C 95437109 FBNCGESCSXBRBP-HZPDHXFCSA-N 323.481 2.339 30 40 DEEB CN1CCO[C@@H](/C(O)=N/c2nc(-c3ccc(Cl)cc3)n[nH]2)C1 85517894 KFSOBCBRBWFDNC-LLVKDONJSA-N 321.768 2.044 30 40 DEEB C=C(Cl)CN(CC)CCC(=O)Nc1ccc(C(N)=O)cc1 95431535 ABCDERXRONOXEE-UHFFFAOYSA-N 309.797 2.189 30 40 DEEB Cc1cc(NC(=O)CSc2ccc(C#N)cc2F)n(C)n1 96422162 ZJLJKMHATIJHSP-UHFFFAOYSA-N 304.350 2.470 30 40 DEEB N#Cc1ccc(N2CCC[C@H](NC[C@@H]3CCC=CO3)C2=O)cc1 275814581 YDJDUDNQNHEUOZ-IRXDYDNUSA-N 311.385 2.336 30 40 DEEB COC(=O)c1sc2nc(N)c(C#N)c(-c3ccco3)c2c1N 20494775 ZYDQWXHWECAVAW-UHFFFAOYSA-N 314.326 2.379 30 40 DEEB N#Cc1ccc(F)c(CN2C(=O)c3ccccc3S2(=O)=O)c1 11215589 UGEFZGOMZFTRGJ-UHFFFAOYSA-N 316.313 2.042 30 40 DEEB CN(C(=O)c1cccc(C#N)c1)c1nnc([C@H]2CCOC2)s1 1348807 PGLYODYOWALHFK-LBPRGKRZSA-N 314.370 2.190 30 40 DEEB C#C[C@](C)(CC)NC(=O)c1cc2ncc(Br)cn2n1 1421404 MRGNBIZIRGAQCO-CYBMUJFWSA-N 321.178 2.024 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 3474554 FXHWWGMEEOLOHD-UHFFFAOYSA-N 324.292 2.082 30 40 DEEB O=S(=O)(Cc1ccccc1)/N=C(\O)c1ccc2c(c1)OCO2 48594905 RSNDGCYOLKPOPW-UHFFFAOYSA-N 319.338 2.250 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)Cc1ccc(Cl)nc1 80914777 VMRRIYYJBVCBKW-OAHLLOKOSA-N 308.813 2.221 30 40 DEEB C[C@@]1(CNC(=O)NCc2cccc(C#N)c2)CCCC[C@@H]1O 89919314 CFLLEAQJDCKDHG-RDJZCZTQSA-N 301.390 2.299 30 40 DEEB C=C(Br)CN1C(=O)Nc2ccccc2S1(=O)=O 96455256 WGDQPSMVXKNQCX-UHFFFAOYSA-N 317.164 2.131 30 40 DEEB CC/N=C(/NC)NCc1ccc(C)cc1OC[C@H]1CCCO1 95975814 FHYNIWVBLFBCLY-OAHLLOKOSA-N 305.422 2.238 30 40 DEEB C=CCN1C(=O)N/C(=C/c2ccc(OCC)c(OC)c2)C1=O 409137157 VJCQYCJITUCJND-FMIVXFBMSA-N 302.330 2.173 30 40 DEEB C#CCCCCNC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 89312869 QGZYILLQOYSHKE-UHFFFAOYSA-N 308.403 2.324 30 40 DEEB COC(C)(C)CCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 225878120 TZIGYCKQWFFTBG-CYBMUJFWSA-N 307.394 2.315 30 40 DEEB Cc1cc(C)cc([C@H](O)CNC(=O)NCC2(CC#N)CC2)c1 225760701 VNDXKHGPEAOBHQ-OAHLLOKOSA-N 301.390 2.330 30 40 DEEB CC/C=C(C)/C(O)=N/S(=O)(=O)c1ccccc1C(=O)OC 96404472 VBIXUWNNBIWLMJ-JXMROGBWSA-N 311.359 2.475 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 250918835 LFFURAXKHGZUOD-VNJOHLQSSA-N 322.364 2.088 30 40 DEEB Cc1csc([C@H](C#N)C(=O)[C@@H](C(C)C)N2CCCC2=O)n1 73087320 IRRXWOXGZWNEFL-DGCLKSJQSA-N 305.403 2.275 30 40 DEEB N#CCC[C@@H](C#N)CN1CCCN(C(=O)c2ccccc2)CC1 40497409 YTLLYMGTYMKTFL-INIZCTEOSA-N 310.401 2.278 30 40 DEEB O=C1N[C@H](c2cccc(O)c2)C(C(=O)c2cccs2)=C1O 4901818 RQMRTTRYHZRHHF-GFCCVEGCSA-N 301.323 2.320 30 40 DEEB C[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)Nc1ccccc1C#N 7545128 BZRLPASIDWJAMQ-SNVBAGLBSA-N 312.285 2.267 30 40 DEEB C=CCNc1nc([C@@]2(C)C[C@]3(C[C@H](C)OC3=O)C(=O)O2)cs1 101054474 IXSBSEMYWIQIBO-AMFBXLIHSA-N 322.386 2.225 30 40 DEEB C/C(=N\NC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1 13479345 JUCYUZOBYVIZFK-LDADJPATSA-N 301.419 2.469 30 40 DEEB C=CCNC(=S)NNC(=S)Nc1ccc(Cl)cc1 4676463 RDXUBNDWZCLIGR-UHFFFAOYSA-N 300.840 2.192 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1Cn1cccn1 69815888 KEJYGJHROTYWMJ-GOEBONIOSA-N 324.384 2.213 30 40 DEEB Cc1oc(NC(=O)CN[C@H](C)[C@@H](C)n2cccn2)c(C#N)c1C 84061175 HPUGSLZKSIMFJI-VXGBXAGGSA-N 315.377 2.142 30 40 DEEB N#Cc1cc(Br)ccc1N1CCC[C@@H](CC(N)=O)C1 97083901 LDONCQSPQFPFGH-JTQLQIEISA-N 322.206 2.413 30 40 DEEB CN(Cc1cccc(C#N)c1)Cc1nc2ccccc2n(C)c1=O 97201424 VXIFZSPUPZCCBS-UHFFFAOYSA-N 318.380 2.437 30 40 DEEB Cc1nnc(NCc2nnc(C3CC3)n2C2CC2)c(C#N)c1C 132873431 UFUSLVCFOXKVGQ-UHFFFAOYSA-N 309.377 2.381 30 40 DEEB Cn1ncc2c1CCCN(C(=O)[C@@H]1C[C@H]1c1cccc(C#N)c1)C2 567331828 OMMWQWJBWAGRLK-DLBZAZTESA-N 320.396 2.370 30 40 DEEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)COC)cc1 225655191 HVILDALECARAIC-OAGGEKHMSA-N 307.415 2.306 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1OC 96042022 UKUAGVQYBKPGKY-HRCADAONSA-N 304.390 2.025 30 40 DEEB COCc1cncc2c1CCN(C(=O)c1cccc(C#N)c1)C2 96189289 VQMYSAVROJAKIZ-UHFFFAOYSA-N 307.353 2.298 30 40 DEEB CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCOC)cc1 4870933 ZQHCZYBPDROLAQ-HNNXBMFYSA-N 319.357 2.016 30 40 DEEB CNC(=O)[C@H]1CCC[C@]12CCN(Cc1ccc(F)c(C#N)c1)C2 108528992 AELFDYHZUZDVCD-CRAIPNDOSA-N 315.392 2.436 30 40 DEEB C=CCSCC(=O)Nc1ccc2[nH]nc(C(=O)OC)c2c1 56640331 JVYXQWOCXKKYOO-UHFFFAOYSA-N 305.359 2.207 30 40 DEEB CCc1c(C(=O)N(CCC#N)CCC#N)[nH]c(C)c1C(C)=O 58282958 QZQCIQAQALGKNW-UHFFFAOYSA-N 300.362 2.358 30 40 DEEB N#Cc1ccccc1NC(=O)COC(=O)Cc1ccccc1F 3254497 XHOQRNSYWXPGGL-UHFFFAOYSA-N 312.300 2.422 30 40 DEEB O=C(O)COc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1 409079860 GQKKJOROXNWXQA-XNTDXEJSSA-N 323.304 2.495 30 40 DEEB N#Cc1ccc(NC[C@@H]2CCN(c3ccc(C#N)cn3)C2)nc1 65464583 XIOCZUYHUJXJFD-HNNXBMFYSA-N 304.357 2.158 30 40 DEEB C=CCOc1ccc(C(=O)O[C@@H](CC)C(=O)OC)cc1OC 69508629 FIXBWJBURWBSCD-LBPRGKRZSA-N 308.330 2.368 30 40 DEEB N#Cc1ccc(CC(=O)Nc2cnc(Br)cn2)cc1 88446467 XUDBLVHCGZYROK-UHFFFAOYSA-N 317.146 2.292 30 40 DEEB C=CCN1CCc2c(nnn2CC2CC2)[C@H]1COCC1CC1 96045417 UCMNEHTXRGBWAK-MRXNPFEDSA-N 302.422 2.200 30 40 DEEB COc1cc(/C(O)=N/S(C)(=O)=O)ccc1OC1CCCC1 48486823 UOHACMHVOHEKKR-UHFFFAOYSA-N 313.375 2.281 30 40 DEEB C#Cc1cccc(NC(=O)CNCc2c(C)nn(C)c2Cl)c1 95352962 MVIBVYVPNWDOTQ-UHFFFAOYSA-N 316.792 2.092 30 40 DEEB C#CCOc1ccc(CN2C[C@@H]3CCCN3C[C@H]2C)cc1OC 19575096 HVVRVTPSJPCGEC-WBVHZDCISA-N 314.429 2.376 30 40 DEEB Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc21 101021368 PRLQJYHNFOHEQT-ZBXJBTRWSA-N 319.364 2.319 30 40 DEEB CC(=O)/C(=C\Nc1ccccc1O)c1nnnn1-c1ccccc1 4347836 ZPZJMMVMMPYLDC-SDNWHVSQSA-N 321.340 2.410 30 40 DEEB CC[C@H]1CN(C(C)=O)CC[C@H]1NCc1ccc(OC)c(C#N)c1 89948872 AWHZCCLSKRWTFZ-DOTOQJQBSA-N 315.417 2.303 30 40 DEEB OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100044422 KXQOFJJFAGOINP-UHFFFAOYSA-N 316.066 2.401 30 40 DEEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(N2CCCC2)o1 409362221 UJGKVHYCCPZPBS-UHFFFAOYSA-N 324.340 2.178 30 40 DEEB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC 6857143 MRVWDNAHKCZJAY-AWEZNQCLSA-N 306.387 2.086 30 40 DEEB C#CCOc1cc(F)ccc1NC(=O)NCCCn1ccnc1 76081686 YARGSAQCJZUIKP-UHFFFAOYSA-N 316.336 2.246 30 40 DEEB CC#CCN(c1cc(C)on1)S(=O)(=O)c1cccc(C#N)c1 97144582 NNLGHSMGNCNLPK-UHFFFAOYSA-N 315.354 2.073 30 40 DEEB CC#CCNC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1 193621965 YUUUVUKMDVRAHI-UHFFFAOYSA-N 302.349 2.453 30 40 DEEB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](C#N)CCC#N 195530199 VZZHWSKFIXVCQX-ZIAGYGMSSA-N 306.410 2.371 30 40 DEEB C=CCN1C(=O)COC2(CCN(Cc3ccoc3)CC2)[C@@H]1C 96062233 LZVBJHZXCGDFSX-AWEZNQCLSA-N 304.390 2.048 30 40 DEEB N#C[C@@H](NC(=O)CCSc1ccccc1F)[C@H]1CCOC1 78503968 SSSCGDMEYGRBJU-WCQYABFASA-N 308.378 2.353 30 40 DEEB C=CCN(CC=C)C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9286878 LNNVMBGRCWJIDE-CYBMUJFWSA-N 302.349 2.379 30 40 DEEB CC(C)[C@H](C#N)N1CCN(c2ncnc3ccsc23)CC1 71920549 CQEGMLJRNCBIMG-ZDUSSCGKSA-N 301.419 2.361 30 40 DEEB CCn1nc(C)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1C 28577435 KIGLVOMSQOQSCA-UHFFFAOYSA-N 304.375 2.192 30 40 DEEB COc1cc(C#N)ccc1OCc1cc(=O)n2ccsc2n1 3374616 YHCZRMYVWRDSNH-UHFFFAOYSA-N 313.338 2.215 30 40 DEEB CC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O 6271518 PVXKCZJALZEMFZ-AZZDOICSSA-N 307.375 2.035 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)OCc2ccccc2C#N)cc1 7017566 JTXKAMDVTQJNAF-UHFFFAOYSA-N 315.350 2.319 30 40 DEEB C#CCOc1ccc(/C=C(\Sc2nnc(C)[nH]2)C(=O)O)cc1 9287490 SXVMKNANAYDSEH-LCYFTJDESA-N 315.354 2.343 30 40 DEEB CCC[C@@H](C#N)NC(=O)c1cc(I)c[nH]1 72285791 YLAJTVJEBXVTDN-QMMMGPOBSA-N 317.130 2.041 30 40 DEEB N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1cc3ccccc3o1)C2 225680844 SGFFLPFTNKCBFD-UHFFFAOYSA-N 319.320 2.191 30 40 DEEB C=CCC1(C(=O)Nc2ccc(O)c(C(=O)O)c2)CCOCC1 633138335 KOVIMKOOIKQUDO-UHFFFAOYSA-N 305.330 2.402 30 40 DEEB CNC(=O)c1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)cc1 49458205 NQNYDJPDAZSDFP-VSGCLNPGSA-N 305.337 2.331 30 40 DEEB CC(=O)Nc1ccc(C)cc1NCC(=O)N[C@](C)(C#N)C(C)C 68962350 SUYYLNRNCFADHG-QGZVFWFLSA-N 316.405 2.420 30 40 DEEB O=C(CCSc1ccccc1)NCC#CCN1CCCC1 85470553 HCZUZXDJJYQXGD-UHFFFAOYSA-N 302.443 2.384 30 40 DEEB N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1 1888842779 ZUSSQIOBENDEKH-UHFFFAOYSA-N 324.363 2.086 30 40 DEEB Cc1c(NCC(C)(C)N2CCOCC2)cc(C#N)cc1[N+](=O)[O-] 42109557 YBAGFYBIIBUKOZ-UHFFFAOYSA-N 318.377 2.298 30 40 DEEB COc1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)ccc1C 104055760 WYPMTVLFKOXJGZ-CYBMUJFWSA-N 309.325 2.360 30 40 DEEB CSCCN(C)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O 97048467 OAJAEQVBYHGZSM-HNNXBMFYSA-N 303.431 2.348 30 40 DEEB Cc1cccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)c1 20134472 OSBXNVWNRUWQPP-UHFFFAOYSA-N 312.373 2.266 30 40 DEEB O=S(=O)(CC1CCC1)/N=C(\O)c1scnc1C1CC1 89986956 DMNIYQFAMKHBDI-UHFFFAOYSA-N 300.405 2.455 30 40 DEEB Cc1cccnc1CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N 96499751 BPNPWNNGQDUUNQ-ZFWWWQNUSA-N 316.405 2.239 30 40 DEEB N#Cc1ccc(S[C@@H]2CCN(C3CCOCC3)C2=O)cc1 96447699 SFLYPPUDZSAILQ-OAHLLOKOSA-N 302.399 2.430 30 40 DEEB CCn1nc(C)c(S(=O)(=O)Nc2cc(C#N)ccc2F)c1C 585141407 UIQMMNHQUCSTSA-UHFFFAOYSA-N 322.365 2.331 30 40 DEEB CN(C)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2049614537 UEOCEQMMQFAXAJ-UHFFFAOYSA-N 309.190 2.065 30 40 DEEB C=C(O)[C@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21 100066630 ZAMRFCVSTLPQHV-CRAIPNDOSA-N 309.321 2.397 30 40 DEEB Cc1sc(NC(=O)COC(=O)c2cccnc2)c(C#N)c1C 6825261 ABEWXMDNFZGODA-UHFFFAOYSA-N 315.354 2.427 30 40 DEEB COc1ccc(C2CC(=O)C(=C3NCCS3)C(=O)C2)cc1 20800932 KUADOEIOZLGDAD-UHFFFAOYSA-N 303.383 2.259 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100301417 AVKFOVRIWNSBHF-QVQMTGSWSA-N 306.365 2.382 30 40 DEEB CC1(C)C[C@@]2(C)O[C@@H]2[C@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 100019855 LENBNQSXDZTTGX-LYIQGSDWSA-N 306.233 2.449 30 40 DEEB CC(C)CN(Cc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 26653998 UUPFYGYVXGOICO-INIZCTEOSA-N 306.431 2.203 30 40 DEEB CS[C@@H]1C(C(=O)c2ccccc2C)=C(CC(=O)O)C(=O)N1C 62716225 GNDXSWBMMOQLDX-MRXNPFEDSA-N 319.382 2.110 30 40 DEEB C#CCNC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12 58324817 HXZQCUXXAGZKQQ-UHFFFAOYSA-N 318.336 2.178 30 40 DEEB CC(=O)c1cc(F)ccc1OCC(=O)N[C@](C)(C#N)C(C)C 9725411 OTUWYSXVWRLQHH-MRXNPFEDSA-N 306.337 2.462 30 40 DEEB C#CCN(CC(=O)NCc1ccc(C)c(F)c1)c1nccs1 84183211 DQFLMSFZPXPYJN-UHFFFAOYSA-N 317.389 2.347 30 40 DEEB N#CC1(CS(=O)(=O)N2CCC[C@@H]2COc2ccccc2)CC1 97144373 JEGYKQYSCYMMCA-CQSZACIVSA-N 320.414 2.163 30 40 DEEB Cn1cc(/C=C/C(=O)N[C@@H](C#N)[C@H]2CCOC2)c2ccccc21 95403497 LKBRTQUVSVLQSR-IXWNZZHASA-N 309.369 2.236 30 40 DEEB CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 409018171 XZPUWMMZUTVHMZ-GZTJUZNOSA-N 322.361 2.489 30 40 DEEB CC1(C)C[C@@H](NCC(=O)Nc2sccc2C#N)C(C)(C)O1 132593826 QFEMRPIYXUAWRA-LLVKDONJSA-N 307.419 2.494 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(c1nnc(C)s1)C2 96039695 STYABDPSXYAJPU-DZGCQCFKSA-N 309.435 2.425 30 40 DEEB C[C@]1(c2cc(F)cc(F)c2)NC(=O)N(CCCCC#N)C1=O 160471441 BJGQGAWDJIIYBA-OAHLLOKOSA-N 307.300 2.426 30 40 DEEB C=C(C)C(=O)OCCNC(=O)OC(C(F)(F)F)C(F)(F)F 2573770 OPAIYWVSKJDTBK-UHFFFAOYSA-N 323.189 2.325 30 40 DEEB CC(C)(C)c1ccc(N2CCN(c3cccc(C#N)n3)CC2)nn1 1775973160 IXARCQVAUFRXNJ-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB C#CCNC(=O)c1ccc(OCc2ccncc2)c(OCC)c1 40498423 PQCUUTKQGFEPAR-UHFFFAOYSA-N 310.353 2.422 30 40 DEEB C[C@H](Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn12 100912186 ZWYOQNMHRGTUPL-HWQJWEFDSA-N 310.361 2.486 30 40 DEEB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C 576011 GQSXRXPDXGQJJN-UHFFFAOYSA-N 317.732 2.243 30 40 DEEB C[C@H]1CN([C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)C[C@H](C)O1 40468281 VDRQOSVOLXLPPT-KKUMJFAQSA-N 307.438 2.169 30 40 DEEB N#Cc1cccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1 195547926 NAIZOXFVAOZBTQ-UHFFFAOYSA-N 318.384 2.152 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cscn1)C2 96039626 BWNWMGGDITYMTO-HOCLYGCPSA-N 322.430 2.357 30 40 DEEB CN(CCC#N)S(=O)(=O)N[C@@H]1CCC[C@@H]1Cc1ccccc1 96415040 IRHKVUMPFSXYFP-HZPDHXFCSA-N 321.446 2.078 30 40 DEEB COC(=O)CSc1sc(=O)sc1SCCC#N 5510939 SWXKHYWGPVUHRB-UHFFFAOYSA-N 307.443 2.441 30 40 DEEB COc1ccc(N2CCN([C@H]3/C(=N/O)[C@H]4CC[C@@H]3C4)CC2)cc1 5611611 LSILZUUQZURFKO-BDLOCMFFSA-N 315.417 2.446 30 40 DEEB CCN1CCC[C@H](NC(=O)N[C@H](C)c2ccc(C#N)cc2)C1 107045997 BZRJXZWIBDHANP-CJNGLKHVSA-N 300.406 2.403 30 40 DEEB COc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1OC 35548539 WVFFISVCFKDESB-UHFFFAOYSA-N 303.343 2.048 30 40 DEEB C#CCN1CCC(C(=O)NCc2ccccc2OC(C)C)CC1 58290656 UNDHOQPWTDCKAZ-UHFFFAOYSA-N 314.429 2.435 30 40 DEEB CC/N=C1\S[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1CC 13689198 LUOBTWRPMYCHBS-UWENYHRYSA-N 323.393 2.494 30 40 DEEB COc1cc(OC)c(OC)cc1/C=C1/C(=O)C2CCN1CC2 39606965 JFCKUVSJKUYGJK-JYRVWZFOSA-N 303.358 2.348 30 40 DEEB Cc1noc2ncc(NS(=O)(=O)c3ccc(C#N)cc3)cc12 96427078 YOCIAAOPMDHXIV-UHFFFAOYSA-N 314.326 2.204 30 40 DEEB COc1cc2c(cc1OC)CCN(C(=O)C(C)(C)C#N)CC2 56462974 UIDCFESELZBJON-UHFFFAOYSA-N 302.374 2.181 30 40 DEEB N#Cc1ccc(F)cc1CN1CCN(C(=O)c2ccncc2)CC1 93256265 JJKSJVQRTKEROB-UHFFFAOYSA-N 324.359 2.050 30 40 DEEB C=CCOc1ccc(Br)cc1/C=N/NC(N)=S 13747775 IFLXUTBFDZGFQI-VGOFMYFVSA-N 314.208 2.181 30 40 DEEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OC 8183018 MRAUYYXSNZRTHH-OQLLNIDSSA-N 306.391 2.419 30 40 DEEB CC/N=C1\S/C(=C2\C(=O)N(C)c3ccccc32)C(=O)N1CC 12732525 HRXBOUPAZPDOGM-NQJJCMTOSA-N 315.398 2.345 30 40 DEEB CCNC(=O)c1cccc(NC(=O)CNc2cccc(C#N)c2)c1 11253405 KFPAQEXUKUHONP-UHFFFAOYSA-N 322.368 2.359 30 40 DEEB COCCn1cc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)cn1 44971394 LQCXBDJONQRDSO-LBPRGKRZSA-N 313.361 2.284 30 40 DEEB N#CCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 3587278 HBSQVKFTLDIVKG-UHFFFAOYSA-N 305.293 2.066 30 40 DEEB CN1CCCC[C@H]1CN1CCN(Cc2ccccc2C#N)CC1 71892881 XJALDBVZPATUHO-IBGZPJMESA-N 312.461 2.160 30 40 DEEB C[C@H](CCN1CCCC1=O)Nc1ccc([N+](=O)[O-])c(C#N)c1 95944317 ZRVJABMBGYPVSQ-LLVKDONJSA-N 302.334 2.279 30 40 DEEB COCCn1nc(OCc2ccc(C)cc2C)c(C#N)c1N 225838221 XXVAQIWIZPJIKO-UHFFFAOYSA-N 300.362 2.179 30 40 DEEB COC(=O)c1ccc(C/N=C(/N)N2CCCCC2)nc1C1CC1 195556005 XHWGSSHPRPKDJH-UHFFFAOYSA-N 316.405 2.046 30 40 DEEB C#Cc1cccc(NC(=O)NC(C)(C)CCS(C)(=O)=O)c1 96475999 RMMJNFASYMWETQ-UHFFFAOYSA-N 308.403 2.003 30 40 DEEB O=C1Nc2ccccc2/C1=N\NC(=S)NC1CCCCC1 7013652 HTNHFARNIZWIGP-UHFFFAOYSA-N 302.403 2.140 30 40 DEEB N#C[C@@H]1[C@H](C#N)N2CCCN2[C@H]1c1ccc(Br)cc1 19169359 MHPZYQNZVBZTQQ-RDBSUJKOSA-N 317.190 2.458 30 40 DEEB Cc1nnc([C@H](C)N2CC[C@H](CNc3ncccc3C#N)C2)o1 65512263 CAZWXFVPRZAOHT-WCQYABFASA-N 312.377 2.140 30 40 DEEB Cc1ccccc1[C@@H](C#N)NC(=O)CNC(=O)c1ccccc1 96409515 NAYCEOJKRREEFX-MRXNPFEDSA-N 307.353 2.106 30 40 DEEB CS(=O)(=O)/N=C(\O)c1ncoc1-c1ccccc1Cl 78948062 ZYWDQDQLPVEDDS-UHFFFAOYSA-N 300.723 2.259 30 40 DEEB C=CCN(C)C(=O)Cc1ccc(I)cc1 191009881 PKPSFBABHZZRKC-UHFFFAOYSA-N 315.154 2.478 30 40 DEEB COc1cnc(O[C@@H]2CCN(Cc3ccc(C#N)cc3)C2)nc1 1203906749 XNUWZVYUTOJDNE-OAHLLOKOSA-N 310.357 2.010 30 40 DEEB C=CCCS(=O)(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1 96485857 IABFSROPZBFLHS-GFCCVEGCSA-N 307.774 2.008 30 40 DEEB COc1cccc(C(=O)[C@@H](C#N)C(=O)NCc2ccccc2)c1 103503512 WCMHCDPRDWWVQC-MRXNPFEDSA-N 308.337 2.334 30 40 DEEB COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 100393555 LZOYWSPVLBDFBS-UDORUHSDSA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro CCCCCCCCCCOC(=O)CCNCS(=O)(=O)O 103007080 RIDPIKIGIROKQM-UHFFFAOYSA-N 323.455 2.495 30 40 DEEB Cn1ncc2c1CC/C(=C\c1ccc(-n3cncn3)c(F)c1)C2=O 58183989 NGGRRXOUCQGJEQ-WUXMJOGZSA-N 323.331 2.352 30 40 DEEB C[C@@H](COCC(F)(F)F)NC(=O)CNc1ccc(C#N)cc1 58290538 IIAZRQZEANXMLN-JTQLQIEISA-N 315.295 2.054 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)C(C)(C)C)c([N+](=O)[O-])c1 48566293 QZISLZOAYXEDDT-UHFFFAOYSA-N 316.335 2.295 30 40 DEEB N#Cc1cccc(C(=O)Nc2ccn(Cc3ccncc3)n2)c1 65623428 TZMIVQYUBJRYIU-UHFFFAOYSA-N 303.325 2.450 30 40 DEEB CN(C)Cc1ccccc1CNC(=O)COc1ccc(C#N)cc1 6992655 ASYLKPZWNXTGTH-UHFFFAOYSA-N 323.396 2.315 30 40 DEEB Cc1cc(C(=O)Nc2nc[nH]n2)c(C)n1-c1ccc(C#N)cc1 71796135 DMXUVFOAJBXDRD-UHFFFAOYSA-N 306.329 2.336 30 40 DEEB C=CCNC(=O)N(C)[C@H]1CCN(c2ccccc2Cl)C1=O 71898350 JDUHEUWIDUFISV-ZDUSSCGKSA-N 307.781 2.273 30 40 DEEB C=CCOc1ccc(C(=O)O[C@@H]2C[C@@H](C)OC2=O)cc1OC 65584880 DDEVDWMPYLFBGG-QMTHXVAHSA-N 306.314 2.121 30 40 DEEB COc1ccccc1C[C@H](C)CC(=O)N[C@H](C#N)[C@@H]1CCOC1 78656149 WTDBSYWHBGPWSW-NUEKZKHPSA-N 316.401 2.309 30 40 DEEB CC/N=C(/NCc1cccc(N(C)C)n1)N[C@H]1CCCSC1 95974614 XSPAIWKULSFSMW-AWEZNQCLSA-N 321.494 2.098 30 40 DEEB CCN(C[C@@H]1CCN(C(=O)C(C)(C)C#N)C1)CC(F)(F)F 75092568 NTBLNTKOZXSQGL-NSHDSACASA-N 305.344 2.269 30 40 DEEB O=C(O)[C@@H](Cc1c[nH]cn1)/N=C/c1c(O)ccc2ccccc12 34762318 VNUQLWYTGZQBME-VTNJTDAWSA-N 309.325 2.383 30 40 DEEB CCCc1n[nH]c([C@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 76049156 HFTPLSIJJIBAJS-OAHLLOKOSA-N 311.389 2.202 30 40 DEEB CC(=O)NC1CCN(c2ccc(Br)cc2C#N)CC1 96008438 AIRKWJQSIHCOMN-UHFFFAOYSA-N 322.206 2.426 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1cccs1 100254891 HZEDTOUNWKXFPZ-GHMZBOCLSA-N 306.347 2.255 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2cccn2)C1 69418321 RGLDCULEJLNPCI-HOCLYGCPSA-N 324.384 2.386 30 40 DEEB Cc1nc(C(=O)Nc2cccnc2-n2cccn2)ccc1C#N 25012368 IVKZSUQHHPQHEX-UHFFFAOYSA-N 304.313 2.095 30 40 DEEB N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)cc1 58355411 QUUACARONJCEQV-IRXDYDNUSA-N 314.385 2.358 30 40 DEEB Cc1noc(CN(Cc2cccc(C#N)c2)C[C@@H]2CCCO2)n1 48324345 PUEUZAASZHYGPI-INIZCTEOSA-N 312.373 2.431 30 40 DEEB C/N=C1/S/C(=C\c2ccccc2N2CCOCC2)C(=O)N1C 408928566 CJZZULJDHOESKV-UGCQAGLLSA-N 317.414 2.055 30 40 DEEB Cc1noc(C)c1[C@@H](C)C(=O)Nc1nc2n(c1C#N)CCS2 84023005 SPHHZHFCLDZGIV-SSDOTTSWSA-N 317.374 2.208 30 40 DEEB N#Cc1ccc(Cl)cc1S(=O)(=O)NCCC(F)(F)F 96483572 HEHDGKGWCSRBDI-UHFFFAOYSA-N 312.700 2.442 30 40 DEEB C#CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n2CC)C1 12145835 LWYCHXXKJQDTLJ-CQSZACIVSA-N 310.401 2.022 30 40 DEEB C=CCCC(=O)N1C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@H]2C1 1888842740 MBRSKKIIFHAWRO-GJZGRUSLSA-N 312.417 2.215 30 40 DEEB N#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCSCC1 101087063 QMNDVUBSSMFEJI-BOTMBNHJSA-N 318.373 2.123 30 40 DEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1 8300638 CQSNDNVLSBWPGS-OFQRWUPVSA-N 305.491 2.127 30 40 DEEB biogenic,in-vitro COc1ccc(Cl)c(S(=O)(=O)N(C)[C@@H](C)CC#N)c1 71900682 ZIKKDBFJPZTJMY-VIFPVBQESA-N 302.783 2.271 30 40 DEEB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O 576098 RCBDWZMNDJKWBD-CQSZACIVSA-N 306.387 2.173 30 40 DEEB Cc1cc(S(=O)(=O)Nc2cccc(C#N)c2)sc1C(=O)O 37225813 KEVLRSBHWFUDJK-UHFFFAOYSA-N 322.367 2.427 30 40 DEEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)Nc1cccnc1 89741279 QCVHUMQJIJXMOX-AWEZNQCLSA-N 318.340 2.123 30 40 DEEB C=CCSCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 12345995 TZCYUVMHAJLQCP-UHFFFAOYSA-N 317.414 2.342 30 40 DEEB CN(Cc1ccccc1N1CCOCC1)c1ncccc1C#N 12534583 VGGHGFCXYBPLMG-UHFFFAOYSA-N 308.385 2.426 30 40 DEEB COC(=O)c1ccc(/C=C/C(=O)N(CCC#N)CCC#N)cc1 58282975 YEJNPCFLXYBGHT-RMKNXTFCSA-N 311.341 2.142 30 40 DEEB C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NC(N)=O 3322336 QPHLVPLBSUFYIV-NSHDSACASA-N 309.325 2.187 30 40 DEEB CN(C)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1 3400292 ZYMDNBKDDRRJQX-UHFFFAOYSA-N 323.352 2.420 30 40 DEEB COc1ccccc1N(C)S(=O)(=O)c1ccccc1C#N 48441229 XDDPIYYHVBNTGV-UHFFFAOYSA-N 302.355 2.392 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@@H]1CN1CCC[C@@H]1CO 72313863 NVZQWRFWUMFZLV-ZIAGYGMSSA-N 303.381 2.123 30 40 DEEB C[C@@H](NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1 74972971 MVPBLEDYNUQSTR-CYBMUJFWSA-N 318.402 2.156 30 40 DEEB CN(C)C(=O)c1ccc(CS(=O)(=O)CCC(C)(C)C#N)cc1 195579460 VBSSQJKGGLSRNM-UHFFFAOYSA-N 322.430 2.243 30 40 DEEB C=CCOC[C@@H]1CN(C(=O)c2ccsc2)Cc2ccnn2C1 96189021 CRKOCTAPBADQAV-CYBMUJFWSA-N 317.414 2.419 30 40 DEEB C=CCN(C(=S)Nc1ccccc1)[C@]1(C)CCS(=O)(=O)C1 575423137 YILYQWGDIPEGHK-OAHLLOKOSA-N 324.471 2.449 30 40 DEEB COc1ccc(O[C@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 1725353 IXNQOODXUDSSAY-KBPBESRZSA-N 300.376 2.361 30 40 DEEB C=CCc1cc(C(=O)N2CCC(C(=O)OC)CC2)ccc1OC 10542193 LHYIZAQEBMIRMS-UHFFFAOYSA-N 317.385 2.449 30 40 DEEB Cc1nn(Cc2coc(-c3ccccc3)n2)c(=O)c(C#N)c1C 25002845 WCVOCQOJGIZLIS-UHFFFAOYSA-N 306.325 2.435 30 40 DEEB CN1C[C@H](C[C@H](C#N)C(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 4212452 LVMVXZOPCAMYHC-GADXADSLSA-N 322.412 2.143 30 40 DEEB biogenic,in-man CN(C)c1ccc(/C(O)=N/S(=O)(=O)CC2CCC2)c(F)c1 95438216 GVZJQWYUEHZFIA-UHFFFAOYSA-N 314.382 2.326 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)CCCc1ccc(OC)cc1Cl 78748055 DZWDCPQVOBUATB-GFCCVEGCSA-N 308.765 2.126 30 40 DEEB CCOc1cc([C@@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O 5712279 UQWBRSPZAYTFTG-INIZCTEOSA-N 316.357 2.494 30 40 DEEB O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC#Cc2ccccc2)C1 16037042 IQHFPCLTINTZNG-ZWKOTPCHSA-N 304.393 2.319 30 40 DEEB biogenic C=CCn1c(O)c(CN2CCC[C@@H](C)C2)c(C)c(C#N)c1=O 19973710 BQZOXFHOUBQPPD-GFCCVEGCSA-N 301.390 2.152 30 40 DEEB COC(=O)c1cccc2c1/C(=N/NC(N)=S)c1ccccc1-2 5606059 SHTUCYRSFSRGMM-NBVRZTHBSA-N 311.366 2.039 30 40 DEEB CCN(CC)CC#CCC(CC#CCN(CC)CC)C(=O)OC 3669582 WKRMXOVEWFMFGS-UHFFFAOYSA-N 320.477 2.246 30 40 DEEB N#Cc1ccc(N2CCC[C@H](C(=O)N3CCSCC3)C2)cc1 2086861067 CUQIHTXPSREYKR-HNNXBMFYSA-N 315.442 2.350 30 40 DEEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=S)o1 33233 VCOBQJBVFXUTAZ-VIZOYTHASA-N 320.330 2.031 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 151679 DKBKARWSUVAFMQ-UHFFFAOYSA-N 315.354 2.317 30 40 DEEB O=C(/N=C\c1ccco1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 104204649 KOCNPJQIZQVMEN-CHHVJCJISA-N 321.676 2.425 30 40 DEEB C/N=C1\S/C(=C\c2ccc(OCC#N)c(OC)c2)C(=O)N1C 105519693 DLODQLRVTPHMOS-VYFZMYBASA-N 317.370 2.129 30 40 DEEB CC[C@@]1(C)NC(=O)N(/N=C2\CCCOc3ccc(F)cc32)C1=O 42644844 STNSWUQIYSUMRF-PUMYGXPMSA-N 319.336 2.423 30 40 DEEB C=C(Br)CNC(=O)c1ccccc1OCCOC 58297761 MLPWPHSKCVOGOM-UHFFFAOYSA-N 314.179 2.350 30 40 DEEB C=CCn1nnnc1SCC(=O)Nc1ccc(C)c(C)c1 8021445 UGUPYONDPHEYQT-UHFFFAOYSA-N 303.391 2.207 30 40 DEEB COc1cc(/C=C2/CCc3c(cnn3C)C2=O)cc(OC)c1O 96400706 YPBJRFVRKHYUGB-WDZFZDKYSA-N 314.341 2.355 30 40 DEEB C[C@H](CC(=O)NC1(C#N)CCOCC1)C(=O)c1cccc(F)c1 73729964 VBVKCSLJISBUTL-GFCCVEGCSA-N 318.348 2.224 30 40 DEEB Cc1cc(=O)nc(N/N=C\c2ccc(N(C)C)cc2Cl)[nH]1 31667471 WRMOELYPZBAENA-PXNMLYILSA-N 305.769 2.244 30 40 DEEB CO[C@@H](CNS(=O)(=O)Cc1cccc(C#N)c1)C(C)(C)C 74973627 NRSDSMGPKUEXOH-AWEZNQCLSA-N 310.419 2.039 30 40 DEEB O=C(NCC#Cc1ccccc1)N1CC[C@H](Oc2cccnc2)C1 89821642 WUFMKVMVBFIDNP-SFHVURJKSA-N 321.380 2.296 30 40 DEEB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C=O)cc1 107345 PQBOEVCLLCNGOW-ONGXEEELSA-N 307.396 2.498 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)c1nn(-c2ccccc2)c(C)cc1=O 69452001 WPAIRKIIZDMWLB-CYBMUJFWSA-N 324.384 2.163 30 40 DEEB Oc1ccccc1/C=N\N1CCN(/N=C\c2ccccc2O)CC1 4990722 FPVMZPHZIIERDP-AXPXABNXSA-N 324.384 2.083 30 40 DEEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nccnc2Cl)cc1 1249868 CDONVRDNYDZUJP-LLVKDONJSA-N 307.762 2.477 30 40 DEEB COc1cc(C#N)ccc1OCC(=O)NCc1cccs1 3374680 HXCGPDGDUKBZHU-UHFFFAOYSA-N 302.355 2.324 30 40 DEEB N#CC1(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCC1 65576443 ZRYQWTPJFFUFJD-UHFFFAOYSA-N 306.749 2.216 30 40 DEEB CCCNc1ccc(C#N)cc1NC(=O)CCCNC(=O)OC 78878833 AOUIRVKIMQXVTD-UHFFFAOYSA-N 318.377 2.455 30 40 DEEB CCCN/C(=N/C)NCc1ccc(OCC(F)(F)F)nc1 73506643 MCVGRWNYYUIVKD-UHFFFAOYSA-N 304.316 2.098 30 40 DEEB Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@H](C)CC#N)c1 96500061 VPNVPPKNJVMYAT-MRVPVSSYSA-N 317.754 2.137 30 40 DEEB C[C@@H]1C[C@@H](CN=C(N(C)C)N(C)C)CN1Cc1ccccc1 97229343 SKFBZMQGPWJUIW-WBVHZDCISA-N 302.466 2.376 30 40 DEEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(Br)cc1 252515213 HWTSBABURSBTHM-GMTAPVOTSA-N 300.177 2.099 30 40 DEEB N#CC1(c2ccccc2)CCN(c2ccc3nncn3n2)CC1 1888926484 CCXOYIXPTMCLHX-UHFFFAOYSA-N 304.357 2.186 30 40 DEEB CC(=O)c1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1 13722919 WTIMWPIWJGFXFQ-UHFFFAOYSA-N 313.382 2.371 30 40 DEEB Cc1nnc(NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)c(C#N)c1C 24055799 QIZZWEAMFWZZHJ-VXGBXAGGSA-N 317.437 2.265 30 40 DEEB CS(=O)(=O)Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1 12580952 AHRNANZQYDCLGZ-UHFFFAOYSA-N 314.366 2.355 30 40 DEEB C#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@H](C)C1CC1 106650630 BBCPBNXMFFFEQZ-OAHLLOKOSA-N 320.458 2.405 30 40 DEEB CO/N=C/Nc1nc2nccc(-c3cccc(Cl)c3)n2n1 4041500 VHIILLJFATZDBZ-UHFFFAOYSA-N 302.725 2.446 30 40 DEEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1 13549445 AYXVOMORPYSBRU-ZLRUMOHRSA-N 323.396 2.284 30 40 DEEB C[C@H](NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1 9112423 PNOBUKJLJBZXDW-LBPRGKRZSA-N 301.371 2.134 30 40 DEEB CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2[nH]c1=O 97201425 WNOKIOQFJJNGPD-UHFFFAOYSA-N 304.353 2.427 30 40 DEEB C[C@@H](/N=C(/NCC(=O)N(C)C)NC1CCCC1)c1ccccc1 95405070 DAZOXFXDFKYOKW-CQSZACIVSA-N 316.449 2.314 30 40 DEEB CCO[C@H]1C[C@@H](N/C(=N/C)NCc2nc(C)no2)C1(CC)CC 95437057 MILCQHDEYMBQOC-OLZOCXBDSA-N 323.441 2.027 30 40 DEEB CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F 95461131 RHUHJQQLGNDYDQ-UHFFFAOYSA-N 317.242 2.155 30 40 DEEB CCc1ccsc1/C(O)=N/S(=O)(=O)Cc1ccon1 96446465 JIEJOOUBWXGIEO-UHFFFAOYSA-N 300.361 2.133 30 40 DEEB C=CCNC(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1 12110086 RPURCVQCSZTPJZ-UHFFFAOYSA-N 319.748 2.189 30 40 DEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)Cc1cnn(C)c1 24480758 XNBSESLRNMNUKF-UHFFFAOYSA-N 323.356 2.256 30 40 DEEB CCCN(Cc1cc(C#N)ccc1F)[C@H]1CCS(=O)(=O)C1 26661436 NNWSAFDXTVBQPZ-AWEZNQCLSA-N 310.394 2.096 30 40 DEEB CON/C=N\C(=O)c1c(OC)ccnc1Oc1ccccc1 13132910 NCSAWDDXAZUIQN-UHFFFAOYSA-N 301.302 2.202 30 40 DEEB N#Cc1ccc(Cn2cc(I)cn2)cc1 79903193 QDPRMQMZMOEOET-UHFFFAOYSA-N 309.110 2.408 30 40 DEEB COc1cccc(CN/C(=N/C[C@H]2CCCO2)NC2CC2)c1 72725531 VMQSNOXSTPIZTR-MRXNPFEDSA-N 303.406 2.072 30 40 DEEB CN(C)[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1 96200894 CNAZESVUSRYPGF-MOPGFXCFSA-N 323.444 2.039 30 40 DEEB CCc1cnccc1/C(O)=N/S(=O)(=O)c1ccc(F)cc1 97374897 SFIZEQXAKHSFSD-UHFFFAOYSA-N 308.334 2.477 30 40 DEEB N#Cc1ccc(CSc2nnc(-c3cccnc3)n2N)cc1 16755901 CRAUCZDXCGKUIB-UHFFFAOYSA-N 308.370 2.218 30 40 DEEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(N2CCCC2)nc1 154592750 CYHXVRFYFCWEJL-UHFFFAOYSA-N 316.405 2.045 30 40 DEEB N#Cc1ccc(Cl)cc1NC(=O)c1cnn2c1OCCC2 90583815 KGUSRQYAIGAXIS-UHFFFAOYSA-N 302.721 2.443 30 40 DEEB CCCNC(=O)CNC(=O)c1ccc(C#Cc2ccccc2)cc1 25391705 USYDMEYQAUXEIA-UHFFFAOYSA-N 320.392 2.342 30 40 DEEB C[C@@H](OC(=O)CCc1ccc(C#N)cc1)C(=O)NC(C)(C)C 27014984 BKNLJXTXQSSJOD-GFCCVEGCSA-N 302.374 2.337 30 40 DEEB C=CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC 2051222 BNHYVTOQZDELND-AWEZNQCLSA-N 311.403 2.171 30 40 DEEB Cc1csc(=O)n1CCN(C)Cc1cc(C#N)ccc1F 58166786 ABCGFKCLYSZDDK-UHFFFAOYSA-N 305.378 2.361 30 40 DEEB Cc1nc(-c2nc[nH]n2)sc1C(=O)OCC#Cc1ccccc1 69615586 RUYJKDHRMBWDMC-UHFFFAOYSA-N 324.365 2.445 30 40 DEEB CCCOc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(O)c1 15634987 YOHMZCXEBKKAEQ-CXUHLZMHSA-N 302.334 2.019 30 40 DEEB CCC(CC)[C@@H]1CCN(/C(=N/C)NCc2nncn2CC)C1 95407166 MSWRJQNTMTUWGZ-CQSZACIVSA-N 306.458 2.132 30 40 DEEB N#CC1(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)CCC1 95998015 LWYDHPHHYBWSQY-UHFFFAOYSA-N 307.357 2.022 30 40 DEEB N#CCN(CC(F)(F)F)C(=O)CSCc1ccccn1 75105604 VMVPPHMVGWBKCH-UHFFFAOYSA-N 303.309 2.229 30 40 DEEB CCN1CCN([C@@H](C)CNc2oc(C(C)(C)C)nc2C#N)CC1 72238751 NAJFWYYIYAPOER-ZDUSSCGKSA-N 319.453 2.282 30 40 DEEB C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N1Cc1ccc(C)o1 72241097 FXKHXLHKBKSXPO-OAHLLOKOSA-N 302.374 2.280 30 40 DEEB C=C(Cl)CS(=O)(=O)N(C)Cc1csc([C@H](C)OC)n1 195578821 PFHHKDVIBTXZAF-VIFPVBQESA-N 324.855 2.365 30 40 DEEB CCCS(=O)(=O)/N=C(\O)[C@H](C)N1CCc2ccccc2C1 89971957 MVZNNLWBMYPEJX-LBPRGKRZSA-N 310.419 2.130 30 40 DEEB CN(CCCS(C)(=O)=O)c1cc(C#N)ccc1C(F)(F)F 97104687 OEKGHPAXZKAUEC-UHFFFAOYSA-N 320.336 2.448 30 40 DEEB COc1ccccc1OCC#CCNC(=O)Cc1cccs1 90610381 AVMMVPXWLYDHQL-UHFFFAOYSA-N 315.394 2.498 30 40 DEEB Cc1ccc(C)n1-c1nc(C/C(O)=N/c2ncn[nH]2)cs1 52555481 AJAGBEKGMLFCDZ-UHFFFAOYSA-N 302.363 2.499 30 40 DEEB N#CCS(=O)(=O)NCCCOc1ccc(Cl)cc1Cl 95439639 KEVAPMPAWQZJGL-UHFFFAOYSA-N 323.201 2.205 30 40 DEEB CN1C[C@H](C[C@@H](C#N)C(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 5700017 LVMVXZOPCAMYHC-DJZPMSPPSA-N 322.412 2.143 30 40 DEEB in-man CCCNC(=O)c1c(/N=C/c2cccc(OC)c2O)cnn1C 2797967 YIGIHSVATFGWOB-GIJQJNRQSA-N 316.361 2.025 30 40 DEEB N#Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1ccc(F)cc1 1423257 KVGAYGNIXRWYIK-UHFFFAOYSA-N 306.274 2.438 30 40 DEEB CC(C)(C)OC(=O)NC1CCC(COS(C)(=O)=O)CC1 116355951 JRZCCUKNNXDEIG-UHFFFAOYSA-N 307.412 2.046 30 40 DEEB C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(C)cc1 58620966 JCRSPJLUSHTDDS-SFQUDFHCSA-N 303.387 2.479 30 40 DEEB in-vitro N#Cc1cc(Cl)ccc1N1CCC(N2CCNC2=O)CC1 69486254 SERYJTKILVTKCG-UHFFFAOYSA-N 304.781 2.206 30 40 DEEB C/C(=N\Nc1ncnc(N)c1[N+](=O)[O-])c1ccc(Cl)cc1 5447148 CAYCEVBHCYPRQF-REZTVBANSA-N 306.713 2.457 30 40 DEEB Cc1cccnc1NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 66240640 FBSGQJLSINLEOC-UHFFFAOYSA-N 318.340 2.282 30 40 DEEB O=C1C2=C(Nc3nnnn3[C@H]2c2ccc(F)cc2)c2ccccc21 18196354 XFDAWQJVJWIOMW-HNNXBMFYSA-N 319.299 2.435 30 40 DEEB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C#N)cc1 8748085 ZWPDENXUHRHAKQ-UHFFFAOYSA-N 318.336 2.067 30 40 DEEB C=CCn1c(C)cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1C 7442180 RLJLWGQXDGGGEE-UHFFFAOYSA-N 324.384 2.219 30 40 DEEB COc1cccc(Cl)c1CC(=O)N[C@@]1(C#N)CCSC1 97142326 LDQTZEGRHVBVPK-CQSZACIVSA-N 310.806 2.407 30 40 DEEB CC1(C)C[C@@]2(C)O[C@H]2[C@@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 33378770 LENBNQSXDZTTGX-WFFHOREQSA-N 306.233 2.449 30 40 DEEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 225858212 ZYIGGPQRKVRJPI-UHFFFAOYSA-N 302.422 2.399 30 40 DEEB COC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCC1 225804584 BGYIYIKIIDPVMP-UHFFFAOYSA-N 302.330 2.381 30 40 DEEB CCS[C@@H]1CC[C@@H](N(C)S(=O)(=O)N(C)[C@@H](C)CC#N)C1 252497448 QHXPJBGHEGYZEA-YNEHKIRRSA-N 319.496 2.071 30 40 DEEB C=CCN1CCN([C@@H](CC)c2nnnn2C2CCCCC2)CC1 19500618 ZNTXMGSLTZVRAW-INIZCTEOSA-N 318.469 2.433 30 40 DEEB CCCn1nc(C(=O)OCc2cc(C#N)ccc2F)ccc1=O 29866251 RFJNABSCGMGUPV-UHFFFAOYSA-N 315.304 2.021 30 40 DEEB COc1ccccc1[C@H](C#N)NC(=O)[C@H](O)C1CCCCC1 225478819 SEEHVWYVXIGLTE-GOEBONIOSA-N 302.374 2.317 30 40 DEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(O)c1 9262306 GZAMEGWUBRBKCZ-DOMZBBRYSA-N 304.309 2.423 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(Br)cc1 218202281 LFPDCPLQBOEOAD-GRYCIOLGSA-N 314.204 2.489 30 40 DEEB C=CCn1nc(C(=O)OCC)c(I)c1C 72226919 OOHSCIJXVSYBJP-UHFFFAOYSA-N 320.130 2.159 30 40 DEEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)C(C)(C)C)cc1 71185856 JAXOYDUFTBTUSY-UHFFFAOYSA-N 310.419 2.277 30 40 DEEB CC(C)(C)c1cc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)no1 101372632 GDIMATNPZIOVRB-JTQLQIEISA-N 312.329 2.328 30 40 DEEB N#C[C@H](C(=O)Cn1ccccc1=O)c1ccc(C(F)(F)F)cn1 41554862 GNOQAZQIXPNIRV-NSHDSACASA-N 321.258 2.139 30 40 DEEB Cc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)n(CCC#N)n1 58226757 QZVKRXMCTRIUMS-ZDUSSCGKSA-N 323.356 2.383 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Cl)cc1 3312350 SBOHCYNFBFOLJW-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(F)cc1 6307957 RXTPMSMNBCYLSH-ZDUSSCGKSA-N 306.362 2.348 30 40 DEEB CC[C@@H](C)NC(=O)c1cccc(CN=C(N(C)C)N(C)C)c1 72272478 VMWIDXQVNQQTJG-CYBMUJFWSA-N 304.438 2.194 30 40 DEEB N/C(=N/CCc1nc2cc(Cl)ccc2s1)N1CCOCC1 97001226 YWVKCNHRTPIWJP-UHFFFAOYSA-N 324.837 2.139 30 40 DEEB COC(=O)c1cc(Cn2ccc(C)c(C#N)c2=O)c(C)s1 97114912 LQVWQMZUBHUMHF-UHFFFAOYSA-N 302.355 2.233 30 40 DEEB N#Cc1ccccc1CS(=O)(=O)Nc1ccc2n[nH]cc2c1 95406553 QAMUUKOQZSHIAP-UHFFFAOYSA-N 312.354 2.376 30 40 DEEB C=CCOc1ccc(C(=O)O[C@H]2C[C@@H](C)OC2=O)cc1OC 65584874 DDEVDWMPYLFBGG-YGRLFVJLSA-N 306.314 2.121 30 40 DEEB CN(/C(N)=N/CCOc1ccc(Br)cc1)C1CC1 195559338 JBFIXKMYMLGWTO-UHFFFAOYSA-N 312.211 2.237 30 40 DEEB CC1(C)OB(c2ccnc(OCC(F)(F)F)c2)OC1(C)C 575624525 KDQFJVJPPCKHFX-UHFFFAOYSA-N 303.089 2.322 30 40 DEEB COc1ccc(C(C)(C)CN=C(N(C)C)N(C)C)cc1OC 97012207 YQBFWXKVYGXHKG-UHFFFAOYSA-N 307.438 2.461 30 40 DEEB C/N=C1\S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1C 15013043 FJEAEPPOWLTHQM-ONKHVRGJSA-N 317.414 2.055 30 40 DEEB CCOc1ccc(/C=N/OCC(=O)NCc2ccco2)cc1 2647657 CZMVONZZSPERJF-VCHYOVAHSA-N 302.330 2.345 30 40 DEEB COc1ccc(CN2C(=O)/C(=N\O)c3ccccc32)cc1OC 6009332 NXEZHPZSTSWMJT-VLGSPTGOSA-N 312.325 2.429 30 40 DEEB CC/N=C(\NCc1nc(C)cs1)NC[C@@H]1CCN(C(C)C)C1 75583544 BCBWDTYEBMSAAD-AWEZNQCLSA-N 323.510 2.237 30 40 DEEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)cc([N+](=O)[O-])c1O 35973949 BIJNEONRJKBDGJ-VIZOYTHASA-N 317.305 2.162 30 40 DEEB N#Cc1ccc(NC(=O)CCN2CCC(CO)CC2)cc1Cl 69623830 DOLIBXCAPNPYLA-UHFFFAOYSA-N 321.808 2.245 30 40 DEEB C/N=C(/NCCCCC(C)C)NCc1nnc2ccccn12 80460839 FPJRVGHNEBJXBO-UHFFFAOYSA-N 302.426 2.221 30 40 DEEB CC(=O)/N=C1\NC(=O)/C(=C\c2ccc(Cl)cc2Cl)N1C 5851631 IAIBEIFGSUEZLB-VZUCSPMQSA-N 312.156 2.298 30 40 DEEB C=CCN1CCC[C@]12CCCN(C(=O)c1ncnc(C)c1C)C2 1614937864 KGZJLIHBNUJYHE-SFHVURJKSA-N 314.433 2.350 30 40 DEEB COc1ccccc1/N=C1\c2ccccc2O[C@H](O)[C@H]1[N+](=O)[O-] 103955231 CVJLWTZGTVFBLE-XRSZNDHCSA-N 314.297 2.172 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2cccc3ncccc23)cn1 101856413 DWJMKPREKRALNB-UHFFFAOYSA-N 310.338 2.302 30 40 DEEB COc1ccc(CN(C)CC(=O)N[C@@](C)(C#N)C(C)C)cc1 32831882 SOIVXAFRVOIYDH-KRWDZBQOSA-N 303.406 2.181 30 40 DEEB Cn1cccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 3296473 YTYIBHWYFIYUBX-UHFFFAOYSA-N 311.341 2.129 30 40 DEEB Cc1ccc(-c2nc(S[C@H](C)C(=O)O)[nH]c(=O)c2C#N)cc1 4226870 OCHFHDDANFLLGX-SECBINFHSA-N 315.354 2.182 30 40 DEEB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(C#N)cn1 71886235 UZXRZGDXOLBCGM-LLVKDONJSA-N 306.325 2.331 30 40 DEEB C=CCn1c(C)cc(C(=O)CN(C)C2CCS(=O)CC2)c1C 79463668 MHJBTGLGAHMZSM-UHFFFAOYSA-N 322.474 2.317 30 40 DEEB N#Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O 409374933 BURSIUIGWRMVAB-UHFFFAOYSA-N 311.253 2.417 30 40 DEEB Cc1cc(N2C[C@H](C)O[C@]3(CCO[C@H](C)C3)C2)c(C#N)cn1 521395880 XACIXLWXSOKLRE-KEYYUXOJSA-N 301.390 2.425 30 40 DEEB C=CCn1nc(-c2cccc(OC)c2)cc(C(=O)OCC)c1=O 225964938 WXHRJGSJNUUGJH-UHFFFAOYSA-N 314.341 2.282 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)CCC2CCCC2)C1 225798892 XMNLDIZYXYEMAW-CQSZACIVSA-N 314.389 2.298 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)NNc2ccc(F)cc2)cc1 1857852 LRIYKBIMNVLNTR-UHFFFAOYSA-N 323.349 2.354 30 40 DEEB CN(C)N/C(=C\C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 6878686 GRDOSQAQKUIWIK-YFHOEESVSA-N 303.240 2.133 30 40 DEEB CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100975350 GIKJCLQTRRVTPR-NJERVBSYSA-N 312.416 2.024 30 40 DEEB CC(C)c1ccc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 24216289 QLSUSKMIFCKMBL-UHFFFAOYSA-N 315.398 2.230 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(F)cc1 100229111 ODCVGMSMXQKDGK-ZZGPOESUSA-N 310.328 2.213 30 40 DEEB CC(C)[C@@H](CNc1ncc(C#N)cc1Cl)N1CCOCC1 58296514 LYNQOHZMYNXIEQ-CQSZACIVSA-N 308.813 2.375 30 40 DEEB C=CCNC(=O)CN1CCC[C@H]1c1ccc(OC)cc1OC 12758559 QLFZEKQHMLISBS-HNNXBMFYSA-N 304.390 2.143 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408619199 GUHKTEQKMRBILP-NQLMQOPMSA-N 304.349 2.111 30 40 DEEB C=CCn1nnnc1SCc1noc(-c2ccsc2)n1 48873775 CAWBDGJFTYDEEH-UHFFFAOYSA-N 306.376 2.263 30 40 DEEB C[C@@H](Oc1ccccc1C(F)(F)F)/C(O)=N/S(C)(=O)=O 66229802 UMHUAPMFYNWRDO-SSDOTTSWSA-N 311.281 2.389 30 40 DEEB Cn1cc([C@H](O)CNc2ccc(Br)cc2C#N)cn1 96008483 ABIQQXKEKMOLPB-CYBMUJFWSA-N 321.178 2.200 30 40 DEEB N#CCNC(=O)CN1CCSC[C@@H]1c1ccc(Cl)cc1 96407696 AZXOOEUCMHDUMD-CYBMUJFWSA-N 309.822 2.070 30 40 DEEB N#Cc1ccc(N2CCC(C(=O)Nc3nccs3)CC2)nc1 25281939 QGOFZUWSNZDNFL-UHFFFAOYSA-N 313.386 2.265 30 40 DEEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CCCC1 217436730 PPERPKQOQFHFKX-UHFFFAOYSA-N 324.402 2.204 30 40 DEEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1cccs1 96060495 KHVJZFAQRHWSGU-CQSZACIVSA-N 304.419 2.179 30 40 DEEB Cc1cc(NC(=O)N2CCN(c3ncccc3C#N)CC2)ccn1 96489202 KPLIUENXUQMPBN-UHFFFAOYSA-N 322.372 2.011 30 40 DEEB COc1ccc(/C=C/C(=O)C(C)(CN(C)C)CN(C)C)cc1 1607768 FEALWMXWIXJUGQ-FMIVXFBMSA-N 304.434 2.407 30 40 DEEB N#CC1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CC1 20443328 HRRWZNAPILUIML-UHFFFAOYSA-N 312.822 2.349 30 40 DEEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl 18125941 BILVWVZSWVBZFS-ZDUSSCGKSA-N 309.749 2.271 30 40 DEEB CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 351083 FNTCWPJIMZGGJG-MRXNPFEDSA-N 324.336 2.272 30 40 DEEB biogenic COCCn1c(SCC#N)nnc1-c1cccc([N+](=O)[O-])c1 4966552 DHHGRCZGAAJZRT-UHFFFAOYSA-N 319.346 2.115 30 40 DEEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc([N+](=O)[O-])cn1 100626939 ZCGLMZJFRATFPE-FLIBITNWSA-N 311.253 2.088 30 40 DEEB C=CCNC(=O)NC(=O)COC(=O)c1cc2ccccc2s1 23034007 LHSNYRQIUKAQQA-UHFFFAOYSA-N 318.354 2.070 30 40 DEEB N#CC1(C#N)[C@H]2C=C[C@H]3C(=O)[C@@H]2[C@@H](c2ccccc23)C1(C#N)C#N 104283563 XHBKPFKUYZMYPO-FXUDXRNXSA-N 310.316 2.319 30 40 DEEB CN(C)CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1 58161885 PRCYQDFHEKPXSN-INIZCTEOSA-N 316.405 2.133 30 40 DEEB N#Cc1cccnc1NCCNc1nccc(C(F)(F)F)n1 44943952 FBSCBVRQSLASPD-UHFFFAOYSA-N 308.267 2.286 30 40 DEEB N#Cc1ccc(NC(=O)CCNC(=O)Cc2ccccc2)cc1 12781528 DWTXJYXQZYPVMX-UHFFFAOYSA-N 307.353 2.246 30 40 DEEB CC(C)(NS(=O)(=O)c1ccccc1C#N)c1nccs1 82352931 OHCQIRDUVDSEEZ-UHFFFAOYSA-N 307.400 2.228 30 40 DEEB CCCCOc1ccccc1/C=N/Nc1nc(=O)[nH]nc1C 4422683 BFHLALFPEVDZQF-MHWRWJLKSA-N 301.350 2.098 30 40 DEEB N/C(=N/OC[C@@H]1CCOC1)c1ccccc1CN1CCCCC1 72296234 RPMSEHBLWFABTN-OAHLLOKOSA-N 317.433 2.346 30 40 DEEB CN(CC#CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1 75172925 HLYCJMKXSWKNHW-UHFFFAOYSA-N 318.376 2.418 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cccn1C)C2 96039631 XMOJRAGTUYDRBJ-WMZOPIPTSA-N 318.417 2.239 30 40 DEEB CCOC(=O)CC/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17352790 HEMFBFUFVOOCLC-QPEQYQDCSA-N 310.266 2.244 30 40 DEEB Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCCO)nc12 18059849 TXFWUHPJUNROKH-UDWIEESQSA-N 322.368 2.158 30 40 DEEB Cn1cc(-c2ccc(CNC(=O)c3cccc(C#N)c3)cn2)cn1 575616156 JZEHCYGMCUILGE-UHFFFAOYSA-N 317.352 2.284 30 40 DEEB COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1 549737 JPPYQTXGMRVKRP-VCHYOVAHSA-N 315.398 2.441 30 40 DEEB C=C(C)CNC(=O)N[C@H](c1noc(C)n1)c1ccccc1F 119527342 MHPYCTSXOYZCNA-ZDUSSCGKSA-N 304.325 2.482 30 40 DEEB N#Cc1ccc(OCCOC(=O)[C@H]2Cc3ccccc3O2)cc1 10618717 PVOPASWAUGJBIW-QGZVFWFLSA-N 309.321 2.484 30 40 DEEB C=CCNC(=O)N1CCN([C@@H](C)c2ccccc2OC)CC1 69698924 SMBYKSAHYHTQHN-AWEZNQCLSA-N 303.406 2.269 30 40 DEEB N#Cc1ccc(OC[C@@H](O)COc2ccccc2[N+](=O)[O-])cc1 14077422 MWHJDGXKRIKOBL-CYBMUJFWSA-N 314.297 2.285 30 40 DEEB N#Cc1cccnc1NC[C@H]1CCN(Cc2nc(C3CC3)no2)C1 97200640 ZDNBKKKYIZSOAZ-GFCCVEGCSA-N 324.388 2.148 30 40 DEEB COc1ccc([C@](C)(C#N)NC(=O)C(F)(F)F)cc1OC 95348113 BUVNFKOAIXXHHU-LBPRGKRZSA-N 302.252 2.121 30 40 DEEB in-vitro CNC(=O)c1cccc(CCNc2ccc([N+](=O)[O-])cc2C#N)c1 77229355 WQUNEJMJSVYTJN-UHFFFAOYSA-N 324.340 2.481 30 40 DEEB CCO[C@@H]1C[C@](O)(CNC(=O)C2(C#N)CCCCC2)C1(C)C 191735612 HIULHPGZDRPOKB-DYVFJYSZSA-N 308.422 2.143 30 40 DEEB C#Cc1cccc(NC(=O)CCNC(=O)NCc2ccccc2)c1 23010225 WXDFMJMPLPDDIB-UHFFFAOYSA-N 321.380 2.496 30 40 DEEB Cc1noc(C)c1CN1C[C@H]2CN(c3ncccc3C#N)C[C@H]2C1 2086850146 HTCAERKIXGTMCP-IYBDPMFKSA-N 323.400 2.126 30 40 DEEB COc1ccccc1/N=C1\c2ccccc2O[C@@H](O)[C@@H]1[N+](=O)[O-] 103584551 CVJLWTZGTVFBLE-ZFQCIKEASA-N 314.297 2.172 30 40 DEEB Cc1cc(C(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)c(C)o1 51450847 FXQYUKKVVZPKKD-HNNXBMFYSA-N 314.389 2.098 30 40 DEEB CCCCCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C 53290255 RFRJUFQOCKKUNZ-UHFFFAOYSA-N 306.410 2.184 30 40 DEEB Cc1cccc(N(CCC(N)=O)C(=O)c2ccc(C#N)cc2)c1 65550300 WVEYPMYPMNTOOM-UHFFFAOYSA-N 307.353 2.389 30 40 DEEB CNC(=O)c1ccc(NC(=O)c2ccc(C#N)cn2)c(Cl)c1 95447372 YWWJSRSGWRUTIO-UHFFFAOYSA-N 314.732 2.219 30 40 DEEB O=C(/N=C1/NCCS1)[C@H]1CC(c2ccc(Cl)s2)=NO1 77530040 JQGPDUSBFCHAPV-SSDOTTSWSA-N 315.807 2.114 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(F)cc1)C31CC1 63923 ZBIPNWULXOSQEB-MMNWFBIOSA-N 310.328 2.357 30 40 DEEB Cc1cccnc1OCC1CCN(c2nccnc2C#N)CC1 585527947 YPNJQWAHDKIXBA-UHFFFAOYSA-N 309.373 2.347 30 40 DEEB C=CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 9667543 OJHYPTIRQCMBFB-BFWGRDPESA-N 324.427 2.190 30 40 DEEB C=CCN(CC(=O)Nc1nncs1)Cc1ccc(OC)cc1 54272708 PPDBZCKRIYVKBF-UHFFFAOYSA-N 318.402 2.173 30 40 DEEB N#CC1(NC(=O)CNc2ccccc2-n2cccn2)CCCC1 55851050 IWUMZOQBZGZGAF-UHFFFAOYSA-N 309.373 2.237 30 40 DEEB COC(=O)c1cccc(CSc2ncc(C#N)c(N)n2)c1 24726453 PBOPCMVUWSBMBH-UHFFFAOYSA-N 300.343 2.009 30 40 DEEB CN(C)CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1 58161886 PRCYQDFHEKPXSN-MRXNPFEDSA-N 316.405 2.133 30 40 DEEB N#Cc1ccccc1CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 3594659 ICYPKDFLYBAZGR-LJQANCHMSA-N 317.348 2.452 30 40 DEEB COCCN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O 409354217 AMFPVDGABRAGFE-RAXLEYEMSA-N 318.354 2.272 30 40 DEEB N/N=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccncc1 8781983 GGRBRJZEMKZIOV-SEJKWVFYSA-N 301.737 2.330 30 40 DEEB COc1cc([C@@H](C#N)NC(=O)C2CCC2)cc(OC)c1OC 67701364 FZSVYUZGGAGDNZ-GFCCVEGCSA-N 304.346 2.193 30 40 DEEB C[C@@H](O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 68741030 BPKYILOJTIALLR-LLVKDONJSA-N 302.355 2.412 30 40 DEEB N#CC1(NC(=O)[C@H]2CC(=O)N(C3CCCCCC3)C2)CCC1 95389673 LVQCIOHQBCEROV-ZDUSSCGKSA-N 303.406 2.120 30 40 DEEB COc1ccccc1CN/C(=N/C1CC1)NC1CCC(O)CC1 73377258 PKSYOEJELRKHQC-UHFFFAOYSA-N 317.433 2.196 30 40 DEEB Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21 409353816 RYSLWAFFYBDMTJ-UHFFFAOYSA-N 318.336 2.476 30 40 DEEB CC/C(N)=N/OC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1 67244928 RYORLNWJLDXFTG-UHFFFAOYSA-N 313.398 2.439 30 40 DEEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 96452595 HVXRFXXQOFXMKB-FZMZJTMJSA-N 319.386 2.233 30 40 DEEB C=CCn1c(SCc2ccc([N+](=O)[O-])cc2F)n[nH]c1=O 96469690 VYWFHTCLDZMFCM-UHFFFAOYSA-N 310.310 2.097 30 40 DEEB CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C#N)cc1 5868669 RLKLWDHZVMNHQJ-SFHVURJKSA-N 322.364 2.254 30 40 DEEB CN(C)[C@H]1CCOC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565546252 XIPLSFKWXICSLU-HNNXBMFYSA-N 319.449 2.172 30 40 DEEB C=CCCC[C@@H](O)N1C(=O)N([C@H](O)CCCC=C)C(C)(C)C1=O 22002017 YYNJXLUNEGUCOO-ZIAGYGMSSA-N 324.421 2.379 30 40 DEEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1cccc2ccccc12 100008866 SOFCXIRHEMQMPP-AQTBWJFISA-N 311.370 2.069 30 40 DEEB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C#N)cc1 70900 BBEAKJMEISOCPX-CQSZACIVSA-N 309.329 2.002 30 40 DEEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccncc3)cnc12 523177 URISTDGPVMRNCA-AWQFTUOYSA-N 319.324 2.164 30 40 DEEB N#Cc1cn(Cc2ccc(-c3ccc(F)cc3)o2)c(=O)nc1O 48331848 CXPUUGNSYXBWGR-UHFFFAOYSA-N 311.272 2.268 30 40 DEEB N#Cc1ccc(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1 3517200 YJNDMYTWXFOKTQ-LJQANCHMSA-N 317.348 2.452 30 40 DEEB C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 72294926 MDXVPMTXCYLYCQ-KFWWJZLASA-N 302.374 2.238 30 40 DEEB N#Cc1ccc(OCCN2CCO[C@@H](c3nccs3)C2)cc1 97203670 VBMYXRWFBUWFRW-OAHLLOKOSA-N 315.398 2.467 30 40 DEEB N#C[C@H](NC(=O)CCSc1ccccc1F)[C@@H]1CCOC1 78503940 SSSCGDMEYGRBJU-YPMHNXCESA-N 308.378 2.353 30 40 DEEB CC(C)C(=O)N1CCC[C@@H](C(=O)OCc2ccc(C#N)cc2)C1 95393160 ITQNJDSSTORDDM-MRXNPFEDSA-N 314.385 2.496 30 40 DEEB C=CCN(Cc1cccs1)C(=O)Cn1cccc(C)c1=O 95408315 JEJZCRALGHEWOX-UHFFFAOYSA-N 302.399 2.433 30 40 DEEB C#CCOc1ccccc1CN[C@H]1CCN(c2ccccn2)C1 95990170 TYGSPNWUHBELIU-KRWDZBQOSA-N 307.397 2.462 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCCC)C1=O 408600556 DFLDKFHWESSMOT-QBFSEMIESA-N 314.341 2.123 30 40 DEEB N#Cc1ccc(O[C@H]2CN(CC3CC3)Cc3cccn3C2)nc1 247712037 KIWLLJGAMYUFKR-KRWDZBQOSA-N 308.385 2.428 30 40 DEEB N#Cc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 5681500 VYUDCQVHKIVZBU-UHFFFAOYSA-N 303.299 2.267 30 40 DEEB CC[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(CC)C1=O 4538139 NQSIITAOQQRDGO-BVKVCPRXSA-N 318.445 2.167 30 40 DEEB Cc1nc(C2CC2)cc(N2CCN(c3ccc(C#N)cn3)CC2)n1 1888842662 MDVBUBYNALUMET-UHFFFAOYSA-N 320.400 2.256 30 40 DEEB N#CC1(C(=O)N2CCc3ncnc(C4CC4)c3CC2)CCCC1 2055729805 OGVNEYALIISUGK-UHFFFAOYSA-N 310.401 2.365 30 40 DEEB COc1cc(C(=O)[C@H](C)[n+]2ccccc2)ccc1OC(C)=O 6486960 WVHVVRRDZOYRJZ-LBPRGKRZSA-N 300.334 2.352 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)c1ccccc1S(=O)(=O)C(C)C 69414831 SQIHNPGPCYAMOG-CYBMUJFWSA-N 322.430 2.490 30 40 DEEB Cc1[nH]nc2c1[C@H](c1ccccc1)c1c([nH]c(=O)c(C#N)c1N)O2 6694218 TUSQOBULSVVSFK-LBPRGKRZSA-N 319.324 2.146 30 40 DEEB Cc1cccc(C(=O)C2=C3SCCN3C(=O)[C@@H]2CC(=O)O)c1 62716483 UUHCBXUGZNHYQW-LLVKDONJSA-N 317.366 2.069 30 40 DEEB Cc1nc(C#N)c(NC[C@H](c2ccccc2)N2CCOCC2)o1 27745248 IEQBRCVLIPKAGK-MRXNPFEDSA-N 312.373 2.340 30 40 DEEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135845 ZMNUDEJGDYBHEB-HZGVNTEJSA-N 319.180 2.145 30 40 DEEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccccc1 6104441 ZFOVMOTWBJREID-UHFFFAOYSA-N 304.353 2.275 30 40 DEEB N#Cc1c[nH]c(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)c1 89762053 CWWLFHTWCCEFKQ-QWHCGFSZSA-N 305.403 2.013 30 40 DEEB N#Cc1cc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)ccc1F 78479157 IYGNBSAADJHHEK-GFCCVEGCSA-N 315.348 2.284 30 40 DEEB C=CCn1c(S[C@@H]2CCCC[C@@H]2O)nnc1-c1cnccn1 93904641 WYBUZRCNERARGS-QWHCGFSZSA-N 317.418 2.317 30 40 DEEB C=C(C)CN(C)C(=O)N[C@H](C)CS(=O)(=O)c1ccc(C)cc1 97100804 XVPNJOXTERYLJR-CQSZACIVSA-N 324.446 2.375 30 40 DEEB C=C(C)CN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC 32402649 OXAYGXFBFFSZEM-UHFFFAOYSA-N 314.363 2.190 30 40 DEEB COc1cccc(/C=N/c2ccc(F)cc2)c1OCC(N)=O 361261 DVLGDHQCEUQBKE-DJKKODMXSA-N 302.305 2.449 30 40 DEEB COc1ccccc1N1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100928301 GVYIEAGKCWILNS-BXZIEVOCSA-N 315.417 2.446 30 40 DEEB C=CCN(C(=O)CNc1ccccc1C(N)=O)c1ccccc1 10939926 IJLAVKGKLVVAFH-UHFFFAOYSA-N 309.369 2.417 30 40 DEEB N/C(=N\OC(=O)CCc1ccccc1)c1cccc([N+](=O)[O-])c1 13957769 NRICPATZBRCHSW-UHFFFAOYSA-N 313.313 2.391 30 40 DEEB CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 65611605 BFWILFVYRPFNER-RISCZKNCSA-N 317.414 2.444 30 40 DEEB N#Cc1nccnc1N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1 96429645 OXEVBZUABXPCJM-UHFFFAOYSA-N 322.294 2.474 30 40 DEEB Cc1ccc(C(=O)N2CCOC[C@H]2C#N)c(Br)c1 97021450 MAKFAAYMUHYLHW-SNVBAGLBSA-N 309.163 2.122 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCc2ccc(N)cc2Cl)cc1 97147744 XQWOLNFRHPRMKW-UHFFFAOYSA-N 321.789 2.272 30 40 DEEB CN(C)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2N)cc1 16186415 LDHMOEAGHFMAEU-CYVLTUHYSA-N 307.357 2.144 30 40 DEEB N#Cc1cnc(N2CCC(N3CCC[C@H]3CO)CC2)c(Cl)c1 1776001400 QOLYWYRZDYOGGO-AWEZNQCLSA-N 320.824 2.032 30 40 DEEB Cc1cc(NC(=O)C2CCN(c3ncccc3C#N)CC2)no1 54372329 ROLNXBFLORVNKF-UHFFFAOYSA-N 311.345 2.105 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)CCNC(=O)[C@@H]1C[C@H]1C 58326143 ZTICDCJUNVHRNU-NVXWUHKLSA-N 314.429 2.406 30 40 DEEB CCN(CCC#N)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 58406290 LUQAWBZMUSSVRP-QGZVFWFLSA-N 314.389 2.037 30 40 DEEB CC(C)[C@@H](CCO)NCC(=O)Nc1ccc(C#N)c(Cl)c1 97141050 GAHGTEXLBWVVNK-CQSZACIVSA-N 309.797 2.147 30 40 DEEB O=[N+]([O-])[C@@H]1C[C@@H]1/C(O)=N/c1nc(-c2ccc(Cl)cc2)n[nH]1 95349724 UMACOWNUVRRBOQ-DTWKUNHWSA-N 307.697 2.378 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)c(F)c1 409214171 WRFGNROAUPZZQD-UHFFFAOYSA-N 304.321 2.303 30 40 DEEB Cc1cnc(C)c(N2CCN(c3ccc(C#N)cc3F)CC2)n1 195563782 KCPFFPJSFIMRNS-UHFFFAOYSA-N 311.364 2.431 30 40 DEEB CCOC(=O)[C@H](C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 675038125 XTEJRBPQCPRNHO-LBPRGKRZSA-N 320.194 2.316 30 40 DEEB Cc1nnc(SCC(=O)N(C)Cc2ccco2)c(C#N)c1C 97080588 HHPZKOHETDOPBB-UHFFFAOYSA-N 316.386 2.309 30 40 DEEB COc1ccccc1-c1nnc(/N=C(\O)C2=COCCO2)o1 4276031 UJWJSNITVYGTGF-UHFFFAOYSA-N 303.274 2.221 30 40 DEEB CCCSCC(=O)[C@H](C#N)C(=O)NCc1ccc(C)cc1 102752358 MVALSMQUAHKEGO-AWEZNQCLSA-N 304.415 2.463 30 40 DEEB Cc1cc(C)c(C#N)c(NCc2ccc(N3CCOCC3)nc2)n1 25005614 QDRNCAJEJZXEQU-UHFFFAOYSA-N 323.400 2.414 30 40 DEEB N#Cc1ccc(NC[C@@H]2CCN(c3ncccc3C#N)C2)nc1 65474209 BOEAJFLAEGPONI-AWEZNQCLSA-N 304.357 2.158 30 40 DEEB N#Cc1ccc(/C(O)=N/S(=O)(=O)CCc2ccccc2)cc1 69901131 TVFCCYWMVNNRCB-UHFFFAOYSA-N 314.366 2.435 30 40 DEEB C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)Cn1cccn1 78940487 ZUJZFEFWDRQUFT-LBPRGKRZSA-N 315.352 2.029 30 40 DEEB C[C@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 96427915 SSTZTUNYPPQENR-SSDOTTSWSA-N 322.217 2.498 30 40 DEEB C#CCCCOC(=O)[C@@H]1CCCN(c2nc(C)ccc2C#N)C1 80283144 NNOOHBQVSDVJIP-MRXNPFEDSA-N 311.385 2.435 30 40 DEEB CC1(C)C[C@]2(C)O[C@H]2[C@@]2(N3CCOCC3)[C@H]1C2(Cl)Cl 169802120 LENBNQSXDZTTGX-LFSVMHDDSA-N 306.233 2.449 30 40 DEEB C=CCN1CCC(OC(=O)[C@@](O)(C#CC)C2CCCC2)CC1 1641779 KFAKSXHFDZBAHZ-GOSISDBHSA-N 305.418 2.125 30 40 DEEB N#CC1(NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)CC1 89768473 FGKYRDVOCUODAW-UHFFFAOYSA-N 308.256 2.179 30 40 DEEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2 1867620 ZJMONDWELKSROR-IXDOHACOSA-N 309.474 2.136 30 40 DEEB COCCNC(=O)c1ccc(COc2ccccc2C#N)o1 48167337 BPRLXNQMOGUMCC-UHFFFAOYSA-N 300.314 2.106 30 40 DEEB C=CCn1c(S[C@@H](C)C(N)=O)nnc1-c1ccc(OC)cc1 3406767 CDFNIDXOVZTFAK-JTQLQIEISA-N 318.402 2.106 30 40 DEEB CC(=O)NCCc1ccc(C(=O)COc2cccc(C#N)c2)cc1 14241236 FKNPUMNPZFCUSQ-UHFFFAOYSA-N 322.364 2.499 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1 218453349 YJKQCXBGIAOENL-SOUVJXGZSA-N 311.378 2.273 30 40 DEEB C=C(Br)CN[C@@H](CS(C)(=O)=O)c1ccccc1 96492372 HFEIRWFCQNUZIS-LBPRGKRZSA-N 318.236 2.271 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)c1[nH]ncc1Br 89361057 CYNAPZLBHDKOGZ-UHFFFAOYSA-N 319.162 2.316 30 40 DEEB C=C(C)CNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1 13684362 JZDMLTIYYYGIQQ-WOJGMQOQSA-N 304.419 2.409 30 40 DEEB N#Cc1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1 40468880 RSJDIBKTRHXBHL-UHFFFAOYSA-N 313.382 2.307 30 40 DEEB N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)cc(F)c1 69366848 ZKGAQECEEAZEMU-UHFFFAOYSA-N 300.330 2.279 30 40 DEEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc([N+](=O)[O-])c1 567358 ZPFKREXPPLULDK-QGMBQPNBSA-N 310.317 2.476 30 40 DEEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4cccnc4)c(O)nc3c2c1 501549 QVCVUXICEUFYBL-DJKKODMXSA-N 319.324 2.169 30 40 DEEB CC(C)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1 23641406 CSQYMLQQRISCQX-UHFFFAOYSA-N 321.446 2.030 30 40 DEEB CN(CCCN/C(N)=N/Cc1ccco1)Cc1ccccc1 58162912 PIMHBINEKWEUCD-UHFFFAOYSA-N 300.406 2.206 30 40 DEEB COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c(OC)c1 18222904 DAKNALKVCQVSRI-UHFFFAOYSA-N 324.384 2.208 30 40 DEEB CCCN(CC#N)S(=O)(=O)c1ccc(OC)c(F)c1C 96008379 OTKVETPVHRFIND-UHFFFAOYSA-N 300.355 2.067 30 40 DEEB CCOC1(OCC)CCN(C(=O)OC(C)(C)C)[C@@H](C=O)C1 16124506 UBRBCIWFTCYRNP-GFCCVEGCSA-N 301.383 2.354 30 40 DEEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)n1 9368648 YSSWEKUGVOVXBZ-QWHCGFSZSA-N 319.430 2.346 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408619197 GUHKTEQKMRBILP-KBCNZALWSA-N 304.349 2.111 30 40 DEEB Cc1ccc(N=C(O)[C@@H]2CCCN(Cc3cn(C)nn3)C2)nc1 328901807 ZNWPHBQUNYFNNH-CYBMUJFWSA-N 314.393 2.019 30 40 DEEB CC(C)N1CC[C@@H](N[C@H](C)c2ccc(OCC#N)cc2)C1=O 95406477 AOGKSPGLWQIGSB-CZUORRHYSA-N 301.390 2.249 30 40 DEEB CC[C@@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccncc1)O2 101015647 UJWZFMUVSLNJLA-NYUZSIGZSA-N 321.340 2.446 30 40 DEEB C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1ccco1)N1CCCC1 43167273 RPJMUJOPAYCNSF-UONOGXRCSA-N 304.394 2.218 30 40 DEEB O=C(/C=C/c1csnn1)c1ccc(N2CCOC2=O)cc1 58277776 CIJHWDNMPFDRQU-ZZXKWVIFSA-N 301.327 2.391 30 40 DEEB C=C(C)CN1CCC(NC(=O)NCCN2CCCC[C@H]2C)CC1 69569399 LCRONDZBOZEILN-MRXNPFEDSA-N 322.497 2.201 30 40 DEEB Cn1cc([C@@]2(C)CN(Cc3cc(C#N)cs3)CCO2)cn1 92017194 YKPVMSMIKYTMNI-OAHLLOKOSA-N 302.403 2.101 30 40 DEEB Cc1cc(=O)nc(NN=C2CCN(Cc3ccccc3)CC2)[nH]1 5072784 XGKSKNGALGEZAF-UHFFFAOYSA-N 311.389 2.142 30 40 DEEB Cc1csc([C@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 65474719 GHAXWHAHVDDLKF-CYBMUJFWSA-N 315.402 2.308 30 40 DEEB C=CCNC(=O)CSc1nc(NCC)c2ccccc2n1 14095304 AFPHRZQQXVWLQO-UHFFFAOYSA-N 302.403 2.456 30 40 DEEB C[C@](C#N)(NC(=O)CSc1nnc(C2CC2)s1)C1CC1 80618046 ZADQGVJOZSBGKM-CYBMUJFWSA-N 308.432 2.316 30 40 DEEB COc1ccc2c(c1)OC[C@H](C(=O)NCc1ccc(C#N)cc1)C2 69390685 JZYHFOXMKMPGAU-MRXNPFEDSA-N 322.364 2.434 30 40 DEEB C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1cccnc1 95406146 KMQOOUAHRUXUJP-UHFFFAOYSA-N 312.417 2.306 30 40 DEEB O=c1[nH]c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc12 39370593 QPGDIMQDARJJEM-CXUHLZMHSA-N 309.285 2.277 30 40 DEEB CCO[C@@H]1C[C@@](O)(CNC(=O)C2(C#N)CCCCC2)C1(C)C 191735639 HIULHPGZDRPOKB-CXAGYDPISA-N 308.422 2.143 30 40 DEEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)CCc2cnn(C)c2)c1C 103556957 VUDVDDRJTWLJDS-HNNXBMFYSA-N 324.384 2.317 30 40 DEEB CN(C(=O)C(C)(C)C)[C@H]1CCCN(c2ncccc2C#N)C1 2087126100 HXWCZFBQWJNVSX-AWEZNQCLSA-N 300.406 2.427 30 40 DEEB C=CCc1cc(CNC(=O)[C@H]2CCCO2)cc(OC)c1OC 50527932 QPRIFARTRRIDQI-CQSZACIVSA-N 305.374 2.228 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1 4103247 FSIGWVYFRVOKRV-AWEZNQCLSA-N 307.321 2.147 30 40 DEEB C=C(C)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC 6977080 OVJYZZQZUGYCQA-UHFFFAOYSA-N 311.432 2.372 30 40 DEEB CCOCc1ccc(CN/C(=N/C2CC2)NCCOC)cc1 69699443 CALNPTPMCWPGPD-UHFFFAOYSA-N 305.422 2.067 30 40 DEEB CC1=NNC(=O)[C@H]1[C@@H](c1c(F)cccc1Cl)C(C#N)C#N 103769554 KEJQJTGDWZPGHG-NEPJUHHUSA-N 304.712 2.348 30 40 DEEB N#Cc1cc(C(=O)c2ccccc2O)cn(-c2ccccn2)c1=O 3278564 ARHPZWOJFGHEFU-UHFFFAOYSA-N 317.304 2.041 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)c1ccccc1 12600764 ZWMPEOAVZSYBBB-UHFFFAOYSA-N 309.369 2.459 30 40 DEEB COc1ccc(CCNS(=O)(=O)c2ccc(C#N)cc2)cc1 7374918 KCYCEJHUTYDZHJ-UHFFFAOYSA-N 316.382 2.088 30 40 DEEB CC(=O)c1ccc(F)cc1OCC(=O)N[C@](C)(C#N)C1CC1 89331222 FODPGSGBVYUCSJ-MRXNPFEDSA-N 304.321 2.216 30 40 DEEB N#Cc1cccnc1NC[C@@H]1CCN(c2ncccc2C#N)C1 65474048 RZKFSTWVGPZEKL-ZDUSSCGKSA-N 304.357 2.158 30 40 DEEB Cc1cc(C)nc(N/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)n1 33857428 DIZSWDSSOHQTPI-CHROMADKSA-N 314.345 2.391 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1 96416162 AOUWUAAQBSDOPH-SKDRFNHKSA-N 312.291 2.339 30 40 DEEB CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCOC)cc1 4870932 ZQHCZYBPDROLAQ-OAHLLOKOSA-N 319.357 2.016 30 40 DEEB C=C(C)[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1cccs1 1641838 DKKGMWQNBVYUFD-XJKSGUPXSA-N 307.415 2.149 30 40 DEEB N#Cc1[nH]c(=O)n(-c2ccccc2)c(=N)c1/N=C/c1ccsc1 100419902 QTLMDZSINGFIPF-ZCDGMHHDSA-N 321.365 2.329 30 40 DEEB COC(=O)COc1ccc2c(c1)O/C(=C/c1ccco1)C2=O 541185 TUBBBGZPOYRFGO-RIYZIHGNSA-N 300.266 2.448 30 40 DEEB CC1(C)CC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)C1 35973926 LNFYUTXLEHCJFB-UHFFFAOYSA-N 305.290 2.027 30 40 DEEB Cc1ccccc1[C@@H]1CCN(CC(=O)N(CCC#N)CCC#N)C1 69489104 OFVKEXNXQGMPJT-QGZVFWFLSA-N 324.428 2.440 30 40 DEEB COc1cc2c(cc1/C=N\Nc1ncccc1[N+](=O)[O-])OCO2 409067490 QZEPYYCBHYVFSI-APSNUPSMSA-N 316.273 2.173 30 40 DEEB N#Cc1cccnc1-n1c(N2CCC[C@H](O)C2)nc2ccccc21 72202895 AUILLSPYYDYXKP-AWEZNQCLSA-N 319.368 2.253 30 40 DEEB C=CCN1CCC[C@@]12CCCN(S(=O)(=O)c1ccccc1)C2 96214799 DNGAEBYMUMXAPF-KRWDZBQOSA-N 320.458 2.492 30 40 DEEB CCOC(=O)[C@H](C#N)[C@@H](/C=C/c1ccccc1)N1CCOCC1 17355090 JXLCBXAGTUQUFL-PIIXRYACSA-N 314.385 2.103 30 40 DEEB N#Cc1cccc(S(=O)(=O)NCCc2ccccc2F)c1 8166901 XQLDSBVVYVMHBO-UHFFFAOYSA-N 304.346 2.218 30 40 DEEB COc1ccc2c(c1)C(=NNc1cccc(C(=O)O)c1)C(=O)N2 4184887 ZLZBWTCTBQZPJZ-UHFFFAOYSA-N 311.297 2.162 30 40 DEEB Cc1nn(CC(=O)c2c(C)[nH]c3ccccc23)c(=O)c(C#N)c1C 7442152 QIPMYCDEIPRZPI-UHFFFAOYSA-N 320.352 2.404 30 40 DEEB C[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)c2ccc(F)cc2O1 96424573 BJAMAHHBHPSMFH-DIFFPNOSSA-N 317.364 2.221 30 40 DEEB Cc1ccc(C(=O)N2CCOC[C@@H]2C#N)c(Br)c1 97021448 MAKFAAYMUHYLHW-JTQLQIEISA-N 309.163 2.122 30 40 DEEB COc1ccc(-c2c(S(C)(=O)=O)sc(N)c2C#N)cc1 96532114 VFCSYSVUGUGBKR-UHFFFAOYSA-N 308.384 2.281 30 40 DEEB CCOc1cc(/C=N/n2cnnc2)c(Br)cc1O 172668 AMTSJWSKNYMYHU-PJQLUOCWSA-N 311.139 2.027 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cc3c(cc2OC)OCO3)C1=O 1142876 MCUCGBQBCMJMHN-AWNIVKPZSA-N 317.322 2.093 30 40 DEEB O=C1C=CC(=O)C(Cc2ccc(CC3=CC(=O)C=CC3=O)cc2)=C1 1556308 WYQVNAUDNJNNIC-UHFFFAOYSA-N 318.328 2.040 30 40 DEEB CCCN1CCC(=NNS(=O)(=O)c2ccc(C)cc2)CC1 55074077 YGKVABICYIWSKD-UHFFFAOYSA-N 309.435 2.135 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCO[C@@H]2CCC[C@@H]21 56197402 AJVRDRJFVVOCMJ-DUVNUKRYSA-N 300.358 2.105 30 40 DEEB Cc1ccc([C@@H](C)N(C)CCC(=O)N(CC#N)CC#N)s1 58342387 ITPBKALBIQBATD-CYBMUJFWSA-N 304.419 2.315 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 69970487 SBAZCSBIDDKRHJ-CXAGYDPISA-N 324.384 2.423 30 40 DEEB C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)CCOC)c1 72291607 HDLFXLLABYWRSA-UHFFFAOYSA-N 319.382 2.244 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408619201 GUHKTEQKMRBILP-OVYBAWALSA-N 304.349 2.111 30 40 DEEB COc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218103512 QVQROCXJISPUNR-BBWFWOEESA-N 316.378 2.450 30 40 DEEB COc1ccc(/C=C2/CC[C@H](CN3CCOCC3)C2=O)cc1 16957531 YHJFMYKYQWCQPY-RTYFKUQISA-N 301.386 2.390 30 40 DEEB O=C1c2ccccc2C(=O)C1(c1nc2ccccc2[nH]1)[N+](=O)[O-] 3898237 WDYKSPRWDASLPT-UHFFFAOYSA-N 307.265 2.114 30 40 DEEB CCCCCCCCNC(=O)CSc1nc(N)cc(N)n1 100968502 GGSMIWHTBUDOQX-UHFFFAOYSA-N 311.455 2.210 30 40 DEEB N#Cc1cccc(CNC[C@H](O)COc2ccc(F)cc2)c1 48367644 UFLDAGLOMFXIHT-INIZCTEOSA-N 300.333 2.227 30 40 DEEB COc1ccc(OC)c2c1CN(c1ncccc1C#N)C[C@@H]2O 12999090 RUOFSYSOLJAPMD-ZDUSSCGKSA-N 311.341 2.024 30 40 DEEB CO/N=C/Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1 4041420 FBVKUFHWQBVDIL-UHFFFAOYSA-N 302.725 2.446 30 40 DEEB C[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1 9112424 PNOBUKJLJBZXDW-GFCCVEGCSA-N 301.371 2.134 30 40 DEEB C=CCOc1cccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1 9234983 KVEDDWFVRLPKGP-VOTSOKGWSA-N 315.285 2.119 30 40 DEEB C[C@@H](O)CN1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 275842673 QFUOJBAJTUCYQU-LLVKDONJSA-N 313.323 2.080 30 40 DEEB CN(CC(=O)N[C@@H]1CCc2cc(F)ccc21)c1ccc(C#N)cn1 69738713 TTXZKZSYHXGYSH-MRXNPFEDSA-N 324.359 2.332 30 40 DEEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncccc1O 23019754 YFQYVVUNAAMPMZ-UHFFFAOYSA-N 313.361 2.086 30 40 DEEB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C#N)c2)c1 172732 NTCWPYRCHXGUQW-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB Cc1nn(-c2ccccc2)c(COC(=O)C2(O)CCC2)c1C#N 40556410 KWRKBIVZXPRTMU-UHFFFAOYSA-N 311.341 2.011 30 40 DEEB Cc1cc(C)nc(N/N=C/c2ccccc2OCC(=O)O)n1 4714404 VWZVHKPSQDPDMR-LZYBPNLTSA-N 300.318 2.003 30 40 DEEB CCCNC(=O)[C@H](C)Sc1nc(C)c(C(C)=O)cc1C#N 32775981 QGRWPOOTBVRKQI-NSHDSACASA-N 305.403 2.471 30 40 DEEB N#Cc1c(CN2CCCC[C@H]2Cn2cncn2)cn2ccccc12 69702755 MKAKFXKDGOCABL-INIZCTEOSA-N 320.400 2.457 30 40 DEEB C[C@H](C1CC1)N(C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58179284 OLCBMDIFVRWNDV-CYBMUJFWSA-N 323.400 2.413 30 40 DEEB COCc1cccc(NC(=O)CN(C)c2ccc(C#N)cn2)c1 58282710 PEJDEJRSGDSMOL-UHFFFAOYSA-N 310.357 2.175 30 40 DEEB C=CCNC(=O)NC[C@H](O)COc1cccc(Cl)c1Cl 63294245 TZKPNZLPSPNOOY-VIFPVBQESA-N 319.188 2.218 30 40 DEEB Cc1cccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c1 18240455 URVOYKDOZNYCCJ-UHFFFAOYSA-N 323.381 2.446 30 40 DEEB CCN1CCCC[C@@H]1/C(O)=N/S(=O)(=O)c1ccccc1F 97164005 AJDHFLKMVGSYKE-GFCCVEGCSA-N 314.382 2.345 30 40 DEEB Cn1ccnc1CN1CCC2(CC1)CN(CC#N)c1ccccc12 96078848 IZYACFBELCTRFB-UHFFFAOYSA-N 321.428 2.297 30 40 DEEB C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccc(C)o1 96060499 AEZCTOGISCQYQN-OAHLLOKOSA-N 302.378 2.019 30 40 DEEB O=C(ONC(=O)c1csnn1)c1ccc(Cl)c(Cl)c1 1387632 OZOHYXURIIDMPO-UHFFFAOYSA-N 318.141 2.347 30 40 DEEB C=CCNc1nc([C@@]2(C)C[C@@]3(C[C@H](C)OC3=O)C(=O)O2)cs1 101054478 IXSBSEMYWIQIBO-TZTCFGBESA-N 322.386 2.225 30 40 DEEB COc1ccc(CNC[C@@H]2COC3(CCCC3)O2)cc1C#N 95459512 KYVZPSOXBGWUNK-OAHLLOKOSA-N 302.374 2.342 30 40 DEEB CC(=O)NCCNC(=O)Nc1cc(C(C)(C)C)sc1C#N 95446365 VTLOAPQXPRHXDM-UHFFFAOYSA-N 308.407 2.175 30 40 DEEB CS[C@@H]1C(C(=O)c2cccc(C)c2)=C(CC(=O)O)C(=O)N1C 62716219 BTDHIXWDFMSUCE-MRXNPFEDSA-N 319.382 2.110 30 40 DEEB CC(C)c1ccc(OCC(=O)NCC#CCN2CCCC2)cc1 75164622 YGRWGBQPEIUUHJ-UHFFFAOYSA-N 314.429 2.404 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)N1CCCC1)C2 96039712 PJYZUGUJAPSTPC-RDJZCZTQSA-N 308.422 2.276 30 40 DEEB C=CCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3cccnc3)C2)C1 96223594 XJCUXOIQRZNWOS-RDJZCZTQSA-N 302.374 2.048 30 40 DEEB C=CCCC(=O)N1C[C@@H]2CN(c3ccc(C4CC4)nn3)C[C@@H]2C1 1888842700 WJARFSPPNUYGTE-GASCZTMLSA-N 312.417 2.215 30 40 DEEB COc1ccc(C(=O)[C@H]2C(C#N)(C#N)[C@]23CC[C@H]2CO[C@H]3O2)cc1 100249592 HSHWCFYTFFGEHR-OWIUFQIYSA-N 324.336 2.063 30 40 DEEB CC(=O)Nc1cccc(-n2nnnc2SCCCC#N)c1 32772325 UZHWVVDIFVYSGQ-UHFFFAOYSA-N 302.363 2.017 30 40 DEEB COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]341 100393550 LZOYWSPVLBDFBS-YRQNITAISA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro CCOC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)C(F)(F)F 100206476 JNMIFBYVUUFRPR-NVMNQCDNSA-N 306.215 2.288 30 40 DEEB CN(Cc1ccc(C#N)cc1)C(=O)Cn1ccc(C(F)(F)F)n1 25115773 GFSCHTKMVIVPQX-UHFFFAOYSA-N 322.290 2.432 30 40 DEEB CCN1C(=O)C[C@H](C(=O)O)S/C1=N\c1ccc(OC)cc1 12469135 SFYKWJLZARNXSO-PHIZWAGYSA-N 308.359 2.121 30 40 DEEB C=CCNC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 3338053 HLMPVXDRSJHPNA-UHFFFAOYSA-N 322.430 2.023 30 40 DEEB Cc1cccc(N(CCC#N)S(=O)(=O)c2cn(C)c(C)n2)c1 69846823 YFBGNNATDZWVKC-UHFFFAOYSA-N 318.402 2.146 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)o1 6616890 JJJMJERINRWDQA-AWEZNQCLSA-N 320.374 2.476 30 40 DEEB CCCN(CC#N)Cc1noc([C@H]2COc3ccccc3O2)n1 75613222 RUDRJBITNIAPGK-CQSZACIVSA-N 314.345 2.318 30 40 DEEB C[C@@H](c1ccsc1)N1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 97142220 RSKZFJOZKSCDBC-LBPRGKRZSA-N 314.414 2.467 30 40 DEEB CC(C)(C#N)OC(=O)C1CCN(C(=O)c2ccccc2)CC1 95417491 SACUMGZUBVPDII-UHFFFAOYSA-N 300.358 2.384 30 40 DEEB CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409225588 NBCZFXJIKGQKGT-RWWNNRJISA-N 310.353 2.226 30 40 DEEB CC(=O)N1CCc2c(sc(NC(=O)C3CCC3)c2C#N)C1 38549338 CUSSYBVNLPVOQW-UHFFFAOYSA-N 303.387 2.263 30 40 DEEB CCCC(=O)Nc1ccc(C(=O)Cn2cnc(C#N)c2C#N)cc1 97379953 NFYTWGRWVJYPEJ-UHFFFAOYSA-N 321.340 2.248 30 40 DEEB COc1ccc(CCN(C)C(=O)c2ccc(C#N)[nH]2)cc1OC 95433469 JFBFXFXBTZGNRE-UHFFFAOYSA-N 313.357 2.218 30 40 DEEB C[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)NC1CCCC1 58151878 QPMSORFYZUEKDV-JTQLQIEISA-N 302.334 2.326 30 40 DEEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccncc1 100103521 JZFFCGJCFRUNOP-UOJODKQESA-N 307.313 2.056 30 40 DEEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2 31736940 LBPCWCLRXBKTJZ-LLVKDONJSA-N 321.336 2.380 30 40 DEEB C=C(C)C(=O)Oc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 3893339 GEZYWWQZBTZXQN-VZAMPYOESA-N 323.348 2.480 30 40 DEEB CCN(CC(F)(F)F)C(=O)[C@H]1CCCN([C@H](C)CC#N)C1 110640504 DPDCZUBSIBLIQW-NEPJUHHUSA-N 305.344 2.411 30 40 DEEB C[C@H]1CCCC[C@H]1NC(=O)CON=C1CCC2(CC1)OCCO2 47538868 ANOFSNFKPQKVMS-DZGCQCFKSA-N 324.421 2.371 30 40 DEEB C[C@H]1CCCC[C@@H]1NC(=O)CON=C1CCC2(CC1)OCCO2 47538862 ANOFSNFKPQKVMS-ZFWWWQNUSA-N 324.421 2.371 30 40 DEEB C=CCN1C(=O)C(=O)N(Cc2csc3ccccc23)C1=O 69436055 UMUHAYGCDQYKRC-UHFFFAOYSA-N 300.339 2.378 30 40 DEEB Cc1nc(CCNc2ncnc3c2cnn3CCC#N)cs1 65519817 WPMUBDKFSJYQOR-UHFFFAOYSA-N 313.390 2.160 30 40 DEEB COC(=O)CN(CC#N)C(=O)c1ccc(SC(F)F)cc1 72291711 NPUIPROUMWYNOY-UHFFFAOYSA-N 314.313 2.140 30 40 DEEB N#Cc1ccc(F)cc1Cn1nnc(-c2cccc([N+](=O)[O-])c2)n1 95965598 GPZDFFIYNWANOC-UHFFFAOYSA-N 324.275 2.307 30 40 DEEB CC[C@@]1(C)CN(C(=O)NCc2cc(C#N)ccc2F)CCO1 188154100 POSCJSICJKOTCM-INIZCTEOSA-N 305.353 2.408 30 40 DEEB Cc1cc(N2CCOCC2)ccc1B1OC(C)(C)C(C)(C)O1 203603581 SLMVZOZPXJFTKM-UHFFFAOYSA-N 303.211 2.131 30 40 DEEB N#Cc1ccc(CN2CCC[C@@H]2C(=O)NCc2ccco2)cc1 31557446 DNKSDNQLWDJVIT-QGZVFWFLSA-N 309.369 2.432 30 40 DEEB Cc1cccc(C)c1NC(=O)CSc1ncc(C#N)c(N)n1 421362 SPQVMVDDLOSFEB-UHFFFAOYSA-N 313.386 2.278 30 40 DEEB N#Cc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 2389723 HNPWZDAPPQRAAF-INIZCTEOSA-N 324.336 2.480 30 40 DEEB O=S1(=O)N=C(N/N=C/c2ccc(Cl)cc2)c2ccccc21 4181190 RBJUODFIBTUASL-CXUHLZMHSA-N 319.773 2.413 30 40 DEEB c1coc(CN/C(=N\C2CC2)NCCCOC[C@H]2CCCO2)c1 95948106 LPXZOCNTCGWMFZ-MRXNPFEDSA-N 321.421 2.063 30 40 DEEB C#CCn1c(=O)n(-c2ccc(F)cc2F)c(=O)c2sccc21 32088538 PCIBEJSGFWZYHR-UHFFFAOYSA-N 318.304 2.125 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1 218363375 DBBZRWMAPRVORW-IHRRRGAJSA-N 313.806 2.397 30 40 DEEB COc1cccc(Cl)c1CC(=O)NC1(C#N)CCOCC1 160787831 QIITYRVDSYYPFW-UHFFFAOYSA-N 308.765 2.080 30 40 DEEB COC(=O)/C(O)=C/C(=O)c1cc(Cl)c(OC)cc1OC 100027839 JUMRFNMSBLJYJG-YHYXMXQVSA-N 300.694 2.155 30 40 DEEB CN(CC(=O)N[C@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc2C1 79311743 IRIVYHWEEZUTSY-IEBWSBKVSA-N 311.429 2.284 30 40 DEEB CN(C)/C=N/c1c(C#N)c2n(c1C(=O)OC(C)(C)C)CCC2 100025418 CLEKRMNBSGDMEI-VCHYOVAHSA-N 302.378 2.483 30 40 DEEB C=C(C)[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1cccs1 1641841 DKKGMWQNBVYUFD-CJNGLKHVSA-N 307.415 2.149 30 40 DEEB CCN(CC)CCC[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1 6561129 KYVFHJDRNVCFSM-CQSZACIVSA-N 323.462 2.347 30 40 DEEB N#Cc1ccnc(N2CCN(c3ncnc4ccccc34)CC2)c1 25523172 BWTUMWKCSWSGSZ-UHFFFAOYSA-N 316.368 2.223 30 40 DEEB C[C@H](OC[C@@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 58341130 ILMFGWRPQYTVGD-RDJZCZTQSA-N 301.386 2.129 30 40 DEEB C=CCN(CC(F)(F)F)C(=O)c1cccc(S(C)(=O)=O)c1 58419659 XSOWSHWSTGTCKR-UHFFFAOYSA-N 321.320 2.281 30 40 DEEB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(C#N)cc1 12942422 JANVSQQVTWIJOW-OAHLLOKOSA-N 308.337 2.470 30 40 DEEB C=CCNc1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)s1 5784596 KNNWZZHBJFMLST-CYBMUJFWSA-N 323.447 2.037 30 40 DEEB N#Cc1cc2c(N)c(C(=O)NC3CCCC3)sc2nc1N 18227570 HXCPEQLVPGAQHA-UHFFFAOYSA-N 301.375 2.005 30 40 DEEB CN(C)C[C@@](C)(O)CNc1ccc(Br)cc1C#N 96008538 AMRQHQOSZDSDEO-ZDUSSCGKSA-N 312.211 2.045 30 40 DEEB CC(C)(C)OC(=O)N[C@@]1(C#N)CCN(C(=O)OC(C)(C)C)C1 77011706 HMAYGCDQNLVYHL-OAHLLOKOSA-N 311.382 2.414 30 40 DEEB N#C[C@H](NC(=O)COC[C@H]1CCCO1)c1cccc(Cl)c1 79095259 QPRJZOWZGCLYTC-KGLIPLIRSA-N 308.765 2.216 30 40 DEEB N#C[C@@H](NC(=O)COc1ccccc1O)c1ccc(F)cc1F 95430560 SKFGEXBYAOUJHR-CYBMUJFWSA-N 318.279 2.430 30 40 DEEB C/N=C(\NCCc1cccc(O)c1)NCc1ccccc1OC 73465553 ZQVLZCMCIJWDAU-UHFFFAOYSA-N 313.401 2.309 30 40 DEEB O=S(=O)(/N=C(\O)C1CCC1)N1CCc2sccc2C1 78556622 YFWWMOMRBKKVET-UHFFFAOYSA-N 300.405 2.108 30 40 DEEB CC[C@H](/C(O)=N/[C@@H]1CCN(C(=N)O)C1)N(C)Cc1ccccc1 330031936 GKGZVVFENYTIJA-HUUCEWRRSA-N 318.421 2.421 30 40 DEEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/n2cnnc2)o1 259870 PIAAMHIRKCRJEO-REZTVBANSA-N 313.273 2.337 30 40 DEEB CCNC(=O)c1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1 2237365293 YQNVDIUBCXMILY-UHFFFAOYSA-N 309.602 2.389 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)c1ccccc1S(=O)(=O)C(C)C 69414830 SQIHNPGPCYAMOG-ZDUSSCGKSA-N 322.430 2.490 30 40 DEEB C=C(Br)CN1CCN(CC(=C)Br)CC1 19949224 JHMSPOLNLUCQQG-UHFFFAOYSA-N 324.060 2.421 30 40 DEEB CC/N=C(/NCC(=O)OC(C)(C)C)N[C@H]1CC[C@H](SC)C1 85415452 XJMWKXWRCGFUOV-RYUDHWBXSA-N 315.483 2.167 30 40 DEEB CC(C)n1cc(C#N)c(NS(=O)(=O)Cc2ccccc2F)n1 95941026 AWRDNRPUHMSSKN-UHFFFAOYSA-N 322.365 2.417 30 40 DEEB C[C@]1(c2cccnc2)NC(=O)N(Cc2cc(C#N)ccc2F)C1=O 75094294 FKWFLZMIXDGNPW-QGZVFWFLSA-N 324.315 2.060 30 40 DEEB Cc1ccc(C#N)cc1S(=O)(=O)NCCc1cccc(O)c1 89651279 MOBYTVYRNOKRMU-UHFFFAOYSA-N 316.382 2.093 30 40 DEEB N#Cc1ccc(OC2CN(C(=O)c3ccc(C#N)cc3)C2)cc1 195564354 OSSGUJZNGDKCFI-UHFFFAOYSA-N 303.321 2.333 30 40 DEEB C/N=C(/NCc1ccccc1)N[C@@H]1CCN(C2CCCC2)C1 83512677 NPKULKGVMRXTKB-MRXNPFEDSA-N 300.450 2.369 30 40 DEEB Cc1ccc(NCc2cccc(OCC(=O)N(C)C)c2)nc1C#N 195576701 MESUXJJDXQGESO-UHFFFAOYSA-N 324.384 2.341 30 40 DEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)CCc1ccccc1 96186265 BIFWBUNAZBKPQG-IAGOWNOFSA-N 312.413 2.397 30 40 DEEB N#Cc1ccc([N+](=O)[O-])c(CN[C@@H](CO)Cc2ccccc2)c1 34052385 IAOWEKCITRAWNK-MRXNPFEDSA-N 311.341 2.160 30 40 DEEB in-vitro C=CCN(CC=C)C(=O)CSc1nc(C)cc2c1C(=O)OC2 4754039 UUYPSVPJBPRRHO-UHFFFAOYSA-N 318.398 2.353 30 40 DEEB N#C[C@@H](C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12 101974710 YXJAKSANVSMDOJ-LLVKDONJSA-N 306.281 2.184 30 40 DEEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(N)=S)o1 59272898 BVYQYQIQGXHAMY-VIZOYTHASA-N 304.331 2.330 30 40 DEEB N#C[C@@]1(NC(=O)C2=NO[C@@H](c3ccccc3)C2)CCSC1 58312768 VLCRFLIXTQLVJT-HIFRSBDPSA-N 301.371 2.019 30 40 DEEB CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1C#N 18381138 UHHBOTXBHUVRLP-UHFFFAOYSA-N 311.366 2.360 30 40 DEEB C=C(C)Cn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1 78814377 PRUROZPSWXBAHR-UHFFFAOYSA-N 311.389 2.449 30 40 DEEB N#CCCCS(=O)(=O)NCCSc1ccccc1F 79097975 UEJCAMHGKADGGF-UHFFFAOYSA-N 302.396 2.141 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC 225653575 VTYBBHMDSNFEJN-BFHYXJOUSA-N 313.806 2.397 30 40 DEEB Cc1ccc(N(CCC#N)C(=O)CN2CCOC[C@H]2C)cc1C 96447033 FRDOCTJIEXQARN-MRXNPFEDSA-N 315.417 2.271 30 40 DEEB N#Cc1cccc(-n2ccc(C(=O)NCC3(CO)CCCC3)n2)c1 252495829 PCPWLEDIGDZJAN-UHFFFAOYSA-N 324.384 2.026 30 40 DEEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1 13161469 GVRQNZWMCBUJIY-HNNXBMFYSA-N 319.320 2.183 30 40 DEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1ccc(C(=O)O)cc1 4482245 VZGFYSYOLBQESN-UHFFFAOYSA-N 311.253 2.366 30 40 DEEB O=[N+]([O-])c1cccc(/C=N/Nc2ccc(-n3ccnc3)nn2)c1 4135523 UPZLNZVGXQTOGW-CXUHLZMHSA-N 309.289 2.017 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1cc(NC(C)=O)ccc1C 24991908 VQTPQRVESWHJBJ-UHFFFAOYSA-N 308.403 2.316 30 40 DEEB N#Cc1ccc(NC(=O)C(=O)NC2(C#N)CCCC2)cc1Cl 69899777 URYQONAKYHTYKN-UHFFFAOYSA-N 316.748 2.103 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCC[C@@H]2Cn2cccn2)cc1 69895647 BDPYGCJYPUJRFU-MRXNPFEDSA-N 324.384 2.019 30 40 DEEB N#Cc1ccc(NC(=O)COc2ccc3c(c2)OCCO3)cc1 14017053 RUIKRZDWKBPDIV-UHFFFAOYSA-N 310.309 2.347 30 40 DEEB Cc1cc(-c2nnc(S)n2/N=C/c2cccc(F)c2)[nH]n1 5625931 FBFVQJYHUZVCEV-VIZOYTHASA-N 302.338 2.287 30 40 DEEB C=CCOc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1Cl 66970474 JILHULBNQQYJJH-GFCCVEGCSA-N 315.822 2.182 30 40 DEEB N#C[C@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)c1ccccc1F 78986310 HFKSAICINGKDME-JCVNQNCUSA-N 323.327 2.319 30 40 DEEB CC(C)(C)[C@@H](C#N)NC(=O)c1cnc(-c2ncccn2)s1 85438260 NTKQIUVSQNLIHB-SNVBAGLBSA-N 301.375 2.268 30 40 DEEB CCCCCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 408709607 UYMSDVDWQNTIQJ-UHFFFAOYSA-N 306.362 2.440 30 40 DEEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C#N)COC)cc1 218396046 HVILDALECARAIC-BZUAXINKSA-N 307.415 2.306 30 40 DEEB CS(=O)(=O)/N=C(\O)CCc1cc(Br)cs1 78657716 FXFUXCOTRZAGQZ-UHFFFAOYSA-N 312.210 2.359 30 40 DEEB CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1 115775079 MWXGAKQEZKAERC-UHFFFAOYSA-N 321.439 2.390 30 40 DEEB N#Cc1ccnc(N2CCN(c3cc(C4CCC4)ncn3)CC2)c1 1776009271 BUJPEXQKEAOGNO-UHFFFAOYSA-N 320.400 2.337 30 40 DEEB CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 1812785 FNTCWPJIMZGGJG-INIZCTEOSA-N 324.336 2.272 30 40 DEEB biogenic COCc1cc(C)n(Cc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 408608988 YAUAQHDIPQFSGY-UHFFFAOYSA-N 313.313 2.131 30 40 DEEB CCOC(=O)C1=C(C)/C(=N\Nc2ccc3c(c2)OCO3)N=C1C 12620601 GJWWXZKGIWZBON-XDJHFCHBSA-N 315.329 2.495 30 40 DEEB CC(=O)N1C[C@H](C(=O)Nc2cccc(C#N)c2)Oc2ccccc21 12987724 BXNWSJPHTAIJGI-QGZVFWFLSA-N 321.336 2.311 30 40 DEEB COC(=O)COc1ccc2c(c1)O/C(=C/c1cccnc1)C2=O 13207306 QGZAGHACVJKVTG-VIZOYTHASA-N 311.293 2.250 30 40 DEEB Cc1cnn(C[C@H](C)NCCC(=O)Nc2sccc2C#N)c1 69571039 DIONXMIYQFKIKY-LBPRGKRZSA-N 317.418 2.132 30 40 DEEB C=CCN/C(=N\C1CC1)NCCc1cc(F)cc2c1OCOC2 72271919 DIVZNOQWEKXPOT-UHFFFAOYSA-N 319.380 2.118 30 40 DEEB C=CCCC[C@@H](C)NC(=O)N1CCN(c2ccnc(C)n2)CC1 97136842 YEGTYSUKFQNYEC-CQSZACIVSA-N 317.437 2.361 30 40 DEEB CNC(=O)CN(Cc1ccc(C#N)cc1)Cc1cccc(F)c1 97496962 NTYNNOWDRWXPIM-UHFFFAOYSA-N 311.360 2.446 30 40 DEEB N#C[C@H](C(=O)c1cnn(-c2ccccc2)n1)c1ccc(F)cn1 78984848 VGEBWOPNZHMOJI-ZDUSSCGKSA-N 307.288 2.291 30 40 DEEB COc1cc(N2Cc3cc(C#N)ccc3[C@H]2c2cnco2)ncn1 96086960 ZPNLGGAOJXJDJF-KRWDZBQOSA-N 319.324 2.454 30 40 DEEB C=CCN1CC[C@]2(CCCN(C(=O)c3ccsc3)C2)C1=O 96224131 AAITZMZXTZFWMA-INIZCTEOSA-N 304.415 2.389 30 40 DEEB COc1cc2[nH]c(C(=O)N(C)CCC#N)cc2c(OC)c1OC 5244974 QIEZVTQHNSXCLO-UHFFFAOYSA-N 317.345 2.179 30 40 DEEB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc(C#N)cc1 5868665 RLKLWDHZVMNHQJ-GOSISDBHSA-N 322.364 2.254 30 40 DEEB N#Cc1cc(N2CC[C@H](N3CCOC3=O)C2)nc2ccccc12 853810452 XNQLLBIFEJNJST-ZDUSSCGKSA-N 308.341 2.137 30 40 DEEB CSc1nc(C2CC2)cc(C(=O)NC2=NCCS2)c1C#N 53675738 BLEDGGOGMBHBAZ-UHFFFAOYSA-N 318.427 2.385 30 40 DEEB Cc1cc(S(=O)(=O)N(C)CCC#N)ccc1Br 14076859 GVQVBZWZCJLBDJ-UHFFFAOYSA-N 317.208 2.292 30 40 DEEB C[C@@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)[C@H](C)C1 78993170 ZDHRNWFLBGNUCG-ZIAGYGMSSA-N 306.431 2.452 30 40 DEEB CCN(C[C@H]1CCN(C(=O)C(C)(C)C#N)C1)CC(F)(F)F 75092569 NTBLNTKOZXSQGL-LLVKDONJSA-N 305.344 2.269 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H]1CC=CCC1 75124288 ZUACJRBSBMHNKL-CQSZACIVSA-N 313.401 2.269 30 40 DEEB Cc1cnc(N2CCN(Cc3ccc(C#N)cc3)CC2)nc1C 611202980 WTMBGSOVONELPY-UHFFFAOYSA-N 307.401 2.287 30 40 DEEB COC(=O)c1cnc(N[C@H]2CCCC[C@H]2C#N)c([N+](=O)[O-])c1 585141505 APTQRJMDHGDWNV-ONGXEEELSA-N 304.306 2.271 30 40 DEEB C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](CCC)C2=O)c1C 14736888 PUAUQJFYPFWQDR-AWEZNQCLSA-N 317.389 2.194 30 40 DEEB COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O 6030649 QPCYNIYZPDJCMB-XLFHBGCDSA-N 318.325 2.157 30 40 DEEB biogenic,in-vitro CCOc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 105508291 AZTGECICMILNBR-FSNWXROXSA-N 300.310 2.314 30 40 DEEB CCCCCCCc1c(O)nc(SCC(=O)O)[nH]c1=O 2334497 WQIDDWISUCSMER-UHFFFAOYSA-N 300.380 2.165 30 40 DEEB CC(C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 65591432 YCPAPZWTXSYDFE-ZDUSSCGKSA-N 303.387 2.054 30 40 DEEB C=CCO[C@H](C)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 65591280 TUWBBRDUARUGAK-OAHLLOKOSA-N 318.417 2.325 30 40 DEEB CC(C)n1cnnc1SCC(=O)Nc1cccc(C#N)c1 5417532 UGNRURJFSYVEHN-UHFFFAOYSA-N 301.375 2.461 30 40 DEEB CN(CC(=O)N1CC[C@H](c2ccccc2)C1)c1ccc(C#N)cn1 71844401 YUJCMQHXDUODAL-KRWDZBQOSA-N 320.396 2.406 30 40 DEEB C#CCN(Cc1ccco1)C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 72294928 MDXVPMTXCYLYCQ-ZNMIVQPWSA-N 302.374 2.238 30 40 DEEB N#C[C@@H](NC(=O)/C=C/c1ccnc2ccccc12)[C@H]1CCOC1 95398301 JGCRHPMRQWEKLO-AQVLZCAOSA-N 307.353 2.293 30 40 DEEB C=CCN(C1CC1)S(=O)(=O)c1cc(Cl)ccc1C(=O)O 521038622 ACROXXCNNOUGOF-UHFFFAOYSA-N 315.778 2.377 30 40 DEEB N#Cc1cccc2c1CCN2C(=O)c1nnc2ccccc2n1 1529231649 HRNQRQFRXPAFNM-UHFFFAOYSA-N 301.309 2.099 30 40 DEEB CO[C@]1(C)C[C@@H](NC(=O)Cc2ccc(OCC#N)cc2)C1(C)C 73267872 POPWJOMUHMLEDW-CRAIPNDOSA-N 316.401 2.451 30 40 DEEB N#CCC1(CNS(=O)(=O)c2c(F)c(F)cc(F)c2F)CC1 225754804 WIEAGMYLZKBSGJ-UHFFFAOYSA-N 322.283 2.215 30 40 DEEB CC(C)C(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97144729 VNNYODXGYCKORP-CYBMUJFWSA-N 316.361 2.207 30 40 DEEB N#Cc1ccccc1Cn1nc(-c2cccnc2)n(C2CC2)c1=O 207956573 NQGBMOPGJKVNKH-UHFFFAOYSA-N 317.352 2.362 30 40 DEEB CC#CCSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 2298094968 BKIVOXJCRCMZHH-UHFFFAOYSA-N 314.345 2.135 30 40 DEEB C/C(=N\NC(=S)NCCc1ccccc1)c1csc(N)n1 32869056 FEKKHJVKVZJSFS-VCHYOVAHSA-N 319.459 2.156 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(OC)c(-c2ccccc2)c1 103732462 LJFKTLLMAOKDMF-HNNXBMFYSA-N 308.337 2.431 30 40 DEEB CC(C)CCC[C@H](C)N/C(N)=N/Cc1nnc2ccccn12 104156242 YJMHTEKGCMBLND-ZDUSSCGKSA-N 302.426 2.348 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)CC(C)C)cc1OC 47831700 XORJZDSWLMLFLF-UHFFFAOYSA-N 301.364 2.395 30 40 DEEB COC(=O)N1CCN(Cc2ccccc2C(C)(C)C#N)CC1 89620873 YYKQKWHSWOADMC-UHFFFAOYSA-N 301.390 2.372 30 40 DEEB C=CCN1CCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O 96157788 HGYLVFFHUSIFIZ-UHFFFAOYSA-N 316.376 2.466 30 40 DEEB CC(C)(C#N)c1ccccc1CN(CCO)C1CCOCC1 275588783 QKQAENDAWFCVNP-UHFFFAOYSA-N 302.418 2.461 30 40 DEEB Cc1nc(S[C@@H](C(=O)NC(N)=O)C(C)C)c(C#N)c(C)c1C 5089279 IUVVHJDENCYTRD-GFCCVEGCSA-N 320.418 2.190 30 40 DEEB Oc1ccc(/C=N\NC(=S)NCc2ccccc2)c(O)c1 16480020 POQPXHRKLFLVPF-YVLHZVERSA-N 301.371 2.096 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)C[C@@H](C)C1 18038149 CSGVYNQYHSCBSB-TXEJJXNPSA-N 315.417 2.301 30 40 DEEB CC1(C)C[C@]2(C)O[C@@H]2[C@]2(N3CCOCC3)[C@H]1C2(Cl)Cl 2559248 LENBNQSXDZTTGX-XRRVDJEJSA-N 306.233 2.449 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@@H]12 4983281 DPSCQKGSAHTWSP-WXKRBDHGSA-N 306.358 2.351 30 40 DEEB biogenic,in-vitro N=C(NCc1ccncc1)N/N=C\c1ccnc2ccccc12 8652618 JISCQQXAOZYKAZ-UUYOSTAYSA-N 304.357 2.278 30 40 DEEB COc1ccc(N/N=C2/C(=N)N(c3ccccc3)N=C2N)cc1 18088191 PLRAPPFQOFDCGR-HWBHATMGSA-N 308.345 2.233 30 40 DEEB CCOC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N 19867727 DABOHXVIMFMYHO-UHFFFAOYSA-N 318.402 2.261 30 40 DEEB CC#CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)cc1 97164691 AROUYUOMPNOIHE-OKILXGFUSA-N 301.390 2.445 30 40 DEEB N#CCCN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1 79108424 YPUYOUHPAGBXHC-UHFFFAOYSA-N 319.308 2.167 30 40 DEEB CCc1nccn1[C@H]1CCCN(C(=O)c2ccc(C#N)c(C)n2)C1 75131023 XDNYJCOHTIBJEP-HNNXBMFYSA-N 323.400 2.498 30 40 DEEB COCCS(=O)(=O)/N=C(\O)Cc1ccc2c(c1)CCCC2 78986280 XULZMDPYVRYLCN-UHFFFAOYSA-N 311.403 2.041 30 40 DEEB O=C(/C=C/c1cccc(Br)c1)ON1C(=O)CCC1=O 97942946 SROMTJVNZRKRIB-QPJJXVBHSA-N 324.130 2.070 30 40 DEEB CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2ncccc2C#N)C1 50934026 FWJNBCCGOPGXKM-DZGCQCFKSA-N 300.406 2.474 30 40 DEEB C#CCNC(=O)c1ccccc1NCc1nc(-c2ccoc2)no1 69348876 GKYYLBFOBGZMSS-UHFFFAOYSA-N 322.324 2.305 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)NN=C2CCC(C)CC2)cc1 4683694 PSHDCVLQXCADBI-UHFFFAOYSA-N 323.418 2.489 30 40 DEEB CN1CCC(=Nn2cnc3sc4c(c3c2=O)CCCC4)CC1 6379311 IZEDVZJCUOVDGP-UHFFFAOYSA-N 316.430 2.267 30 40 DEEB Cc1nnc(NCC(=O)N2CCCc3ccccc32)c(C#N)c1C 57151003 CUSWWWUVGJNGAY-UHFFFAOYSA-N 321.384 2.356 30 40 DEEB N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H]2c2ccc[nH]2)cc1 106112071 BMWSQQNNVNNUDT-CRAIPNDOSA-N 311.385 2.463 30 40 DEEB N#CCOC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 3445751 RSLNBUATZFQTTC-UHFFFAOYSA-N 306.277 2.168 30 40 DEEB CCCCS(=O)(=O)/N=C(O)/C=C/c1ccc(C(=O)NC)cc1 48555511 HTVRWUJDMGHMJR-JXMROGBWSA-N 324.402 2.146 30 40 DEEB CCOC(=O)CCCc1ccc(/C(C)=N/NC(=S)NC)cc1 13635247 JDMKKOYOYDCFQV-LDADJPATSA-N 321.446 2.390 30 40 DEEB COC(=O)c1ccc(NCC(=O)NC2(C#N)CCCCC2)cc1 15290046 QBUOEZMLMHCRLT-UHFFFAOYSA-N 315.373 2.228 30 40 DEEB N#CCc1ccc(OCCSc2nc3ncccn3n2)cc1 71899331 ZSIQYYWDWMTXDP-UHFFFAOYSA-N 311.370 2.361 30 40 DEEB COCCCn1c(S[C@@H](C#N)C2CCCCC2)n[nH]c1=O 71908666 ZXHPIRZILOAXCJ-LBPRGKRZSA-N 310.423 2.172 30 40 DEEB N#C[C@@H](NC(=O)CCSc1ccccc1F)[C@@H]1CCOC1 78503949 SSSCGDMEYGRBJU-DGCLKSJQSA-N 308.378 2.353 30 40 DEEB Cc1nc(-c2ccc(S(=O)(=O)N(C)CC#N)s2)cs1 95995640 FYHFDWPKKLIBJU-UHFFFAOYSA-N 313.429 2.324 30 40 DEEB C=CCn1c(S[C@H]2CCCC[C@@H]2O)nnc1-c1cnccn1 93904642 WYBUZRCNERARGS-STQMWFEESA-N 317.418 2.317 30 40 DEEB N#Cc1cccc(CN2CCn3cc(Cn4cccn4)nc3C2)c1 96197330 CGEKCGWWHQYCEP-UHFFFAOYSA-N 318.384 2.015 30 40 DEEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCCN(CC4CC4)C3)C2)n1 96048326 UIPBQCKBNYAUGN-AEFFLSMTSA-N 312.417 2.399 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](NC[C@H]3CCC=CO3)C2=O)cc1 275814579 YDJDUDNQNHEUOZ-IAGOWNOFSA-N 311.385 2.336 30 40 DEEB Cc1cc(=O)[nH]c(N/N=C/c2cccc(Br)c2)n1 13575556 MOCMQCINVUJEHG-VGOFMYFVSA-N 307.151 2.287 30 40 DEEB CN(c1nc2ccccc2s1)C1CN(c2nccnc2C#N)C1 1888881726 SDHAMHZRTFYMHT-UHFFFAOYSA-N 322.397 2.283 30 40 DEEB Cc1ccc(C#N)c(N2CCC(NC(=O)C(C)(C)C)CC2)n1 1057868271 VTZPKSBPVZRPEH-UHFFFAOYSA-N 300.406 2.393 30 40 DEEB C[C@@H](C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)n1cccc1 97379020 NWYVMWRMFGYLEU-FUHWJXTLSA-N 322.412 2.458 30 40 DEEB N#Cc1ccc(NC(=O)NC[C@H](O)COc2ccccc2)cc1 31088368 PLNDQLXGJJHYOY-HNNXBMFYSA-N 311.341 2.120 30 40 DEEB C#CCNC(=O)c1cc(C)nc2c1cnn2Cc1ccc(C)cc1 32787213 FKUZKVVZKVJXNT-UHFFFAOYSA-N 318.380 2.459 30 40 DEEB Cc1ccc(C(=O)N[C@@H](C#N)c2cccc(Cl)c2)c(=O)[nH]1 69776534 LMAYWFUGSTZMMH-ZDUSSCGKSA-N 301.733 2.331 30 40 DEEB N#CCSCC(=O)Nc1ccc(Oc2cnccn2)cc1 44553080 GCXAYDBUWBQRMJ-UHFFFAOYSA-N 300.343 2.464 30 40 DEEB Cc1noc(C(C)C)c1/C(O)=N/S(=O)(=O)c1cccnc1 48532148 QJXBTAPCWDGGQW-UHFFFAOYSA-N 309.347 2.195 30 40 DEEB C=CCOc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1Cl 409369754 GCDQCYTZPRSBTB-LLVKDONJSA-N 304.737 2.081 30 40 DEEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(Cc4ccoc4)C3)C2)n1 96047658 JXBJOFBJROCECP-AEFFLSMTSA-N 324.384 2.392 30 40 DEEB N#CCCCS(=O)(=O)/N=C(\O)c1cccc(Cl)c1F 96493326 ZMYWFRGTTZRFFV-UHFFFAOYSA-N 304.730 2.417 30 40 DEEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccc(C)s1 96060500 TZHKHOUJPFALFP-HNNXBMFYSA-N 318.446 2.487 30 40 DEEB C=CCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1cccnc1 96200531 FLQCKWUENVOADQ-IRXDYDNUSA-N 312.417 2.203 30 40 DEEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 245229146 OKFRPNHRPZXKBF-WUVNQNKHSA-N 300.745 2.481 30 40 DEEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C 1569984101 RONQVEAZNZIVHW-XGRAKDAMSA-N 314.425 2.463 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C\[C@@H](OC(C)=O)[C@@H]12 5132490 JJMLQAVFDJXJAL-LZBGNRFOSA-N 306.358 2.304 30 40 DEEB C=CC/N=C(/SC)N1CCN(/C(=N\CC=C)SC)CC1 6182731 NKESTPAWTIYECY-WXUKJITCSA-N 312.508 2.414 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 8300004 MKCOZKYJAIMPQN-KCQAQPDRSA-N 314.385 2.042 30 40 DEEB biogenic,in-vitro COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccoc1 547139 KENXSVKPYZUWFP-LBPRGKRZSA-N 317.341 2.380 30 40 DEEB N#C[C@H](C(=O)Cc1ccc(F)cc1)C(=O)NCc1ccccc1 103503536 KCIXDWXCQBAEHO-MRXNPFEDSA-N 310.328 2.393 30 40 DEEB CC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccccc1 101400554 RZQNILRFUKLCOL-BMRADRMJSA-N 302.355 2.475 30 40 DEEB C=CCSCC(=O)N1CCN(c2ncccc2Cl)CC1 65088774 QRHBOIXVHJCSGW-UHFFFAOYSA-N 311.838 2.303 30 40 DEEB N#CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3)n2)cc1 4653408 OFRHBJCIGYLBLU-UHFFFAOYSA-N 318.340 2.045 30 40 DEEB CCOc1ccc2ccccc2c1/C=N/Nc1nc(=O)[nH]nc1C 4749829 JEHFQBSGWYODJO-VCHYOVAHSA-N 323.356 2.471 30 40 DEEB CCCN(CC#N)S(=O)(=O)c1cc(Cl)cc2c1OCC2 96009601 ZQXFVFGZGBSUPA-UHFFFAOYSA-N 314.794 2.199 30 40 DEEB C/N=C(/NCc1noc(C)n1)N(C)Cc1cc2ccccc2o1 88937532 KXAJYMIQCBNVPL-UHFFFAOYSA-N 313.361 2.332 30 40 DEEB COc1ccc(-c2c(S(C)(=O)=O)cnc(S)c2C#N)cc1 95097905 WMEJINGRWUWXCF-UHFFFAOYSA-N 320.395 2.321 30 40 DEEB COc1cc(C#N)ccc1OC[C@H](O)CN1CCC(C)CC1 95974886 YWFMPDFSCUJUCV-OAHLLOKOSA-N 304.390 2.038 30 40 DEEB C=CCOC(=O)c1nnc2c(-c3ccccc3OC)cnn2c1C 19817045 MIVGGZBLXIRXDJ-UHFFFAOYSA-N 324.340 2.451 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC(=O)NC1CCCC1 14092927 GULNVGQKLOGPFM-NSHDSACASA-N 301.346 2.094 30 40 DEEB C#CCN(C(=O)c1cnn(-c2ccncc2)c1C)c1nccs1 90632710 DDUMMEFELVTRJL-UHFFFAOYSA-N 323.381 2.312 30 40 DEEB COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@H](CSC)C1 83207559 QYVCJTWLVULNCC-ZFWWWQNUSA-N 304.415 2.457 30 40 DEEB CCCc1n[nH]c([C@@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 76049153 HFTPLSIJJIBAJS-HNNXBMFYSA-N 311.389 2.202 30 40 DEEB O=C(O)c1cc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)ccc1O 408961731 DQOSTIBPVZENJA-CHHVJCJISA-N 302.242 2.455 30 40 DEEB CCOCn1nc(C)c(C[C@H](C)C(=O)N[C@H](CC)CC#N)c1C 521396343 OMDXFDULVJYWIJ-SWLSCSKDSA-N 320.437 2.481 30 40 DEEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)COC)cc1 225655251 HVILDALECARAIC-PMPSAXMXSA-N 307.415 2.306 30 40 DEEB Cc1cc(=O)[nH]c(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1 13302187 VSGZVEUBAAEZPM-JFQJCAQQSA-N 318.205 2.220 30 40 DEEB COc1ccc(C(=O)[C@H](C#N)C(=O)NC2CCCCC2)cc1 103503820 GHHJWWDRTLFSKC-HNNXBMFYSA-N 300.358 2.467 30 40 DEEB CCc1nc(CN2CCCN(c3ccc(C#N)cc3)CC2)no1 54316915 MGMQOQHASGIHNF-UHFFFAOYSA-N 311.389 2.216 30 40 DEEB C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 12583165 ZWVXUTXSBVVOKF-GFCCVEGCSA-N 303.387 2.097 30 40 DEEB COc1cccc(S(=O)(=O)/N=C(\O)CC[C@@H]2CCCO2)c1 58187783 UHGGNZVUHHSCHM-NSHDSACASA-N 313.375 2.300 30 40 DEEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1 3301166 KQDPTXIIPFQYAX-WOJGMQOQSA-N 313.313 2.262 30 40 DEEB COc1cc(/C=N/NC(=N)SC)cc(Br)c1O 6004370 DXCDRVWPNUCADL-WLRTZDKTSA-N 318.196 2.385 30 40 DEEB COc1ccc(/C=N/CCNS(=O)(=O)c2ccccc2)cc1 9226770 NAZJVRMPASFZHI-GHRIWEEISA-N 318.398 2.093 30 40 DEEB N#Cc1cccc(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 408617514 AOMNIAFGJPNFGH-NQLMQOPMSA-N 304.349 2.111 30 40 DEEB Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)C1=CCCCC1 124318161 ALGRUWWVYMAGQH-UHFFFAOYSA-N 304.371 2.172 30 40 DEEB CC(C)(C)OC(=O)[C@@H](CC=O)NC(=O)OCc1ccccc1 34006543 PCYZDYXUDRDZHG-CYBMUJFWSA-N 307.346 2.212 30 40 DEEB CC1(C)CC(/N=C(\N)Nc2ncccc2[N+](=O)[O-])CC(C)(C)N1 225241643 YBIDEOVRUMENBB-UHFFFAOYSA-N 320.397 2.026 30 40 DEEB Cc1nsc(NC(=O)N2CCC[C@H](CCO)CC2)c1C#N 331426293 IIDLUGWEUNQPMD-NSHDSACASA-N 308.407 2.340 30 40 DEEB C=CCOC[C@H]1CCC[C@@]12CN(C(=O)c1cc(C)on1)CCO2 96160893 IXCODKWPGUOSJT-RHSMWYFYSA-N 320.389 2.197 30 40 DEEB CC(=O)/C(=C/Nc1nc(C)cc(Cl)n1)C(=O)C(F)(F)F 100068245 HCPDZQTWTWHVEU-DAXSKMNVSA-N 307.659 2.455 30 40 DEEB C/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C(C)C 100068198 JQXZGYKKSMYCFI-VVLLMFOMSA-N 305.403 2.353 30 40 DEEB C=CCNC(=O)[C@@H](C#N)C(=O)/C=C/c1cn(C)c2ccccc12 101372513 REKGGQIZIWAPTI-HVHJFMEUSA-N 307.353 2.203 30 40 DEEB C=CCOc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1OCC 6439557 PVIIRDWOFCWFHX-LBPRGKRZSA-N 314.345 2.173 30 40 DEEB CCN(CC#N)C(=O)c1ccccc1SCC(=O)NC(C)C 68916357 WSSPCXKGRIXLCL-UHFFFAOYSA-N 319.430 2.289 30 40 DEEB CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1 3284783 OEQHHRUULXZWRQ-VMPITWQZSA-N 306.749 2.268 30 40 DEEB N#C[C@H](Sc1nnnn1C[C@H]1CCCO1)C1CCCCC1 71908676 DFGPHQZQQKVNHP-OLZOCXBDSA-N 307.423 2.417 30 40 DEEB Cc1ccc(Nc2nc(N)nc(CN(CC#N)C(C)C)n2)cc1 95975545 GFKMCAFBDFFRLL-UHFFFAOYSA-N 311.393 2.240 30 40 DEEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(-c2ccccc2F)c1 78949056 INPTZDQSWQZOPA-GXSJLCMTSA-N 323.349 2.313 30 40 DEEB C=CCN1C(=O)N/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O 409142341 KVSVVJZLUDQSKR-UXBLZVDNSA-N 307.693 2.327 30 40 DEEB N#CCCCCn1nc(Br)nc1Br 67799929 SSJKJFZTBZUJNI-UHFFFAOYSA-N 307.977 2.497 30 40 DEEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCO3)n1ncnc1N2 72471332 WQXYNWUGQCJPBC-INIZCTEOSA-N 324.340 2.071 30 40 DEEB Cc1ncc(/C(O)=N/S(=O)(=O)Cc2ccc(F)cc2)s1 78445765 YKUMKNUFLSYXHU-UHFFFAOYSA-N 314.363 2.425 30 40 DEEB Cc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1 70462096 DSDCXYBOPLKDJJ-UHFFFAOYSA-N 320.396 2.411 30 40 DEEB COC(=O)CCN(Cc1ccc(C#N)cc1F)C[C@@H]1CCCO1 79354501 JPKKESKRTXOJEE-HNNXBMFYSA-N 320.364 2.241 30 40 DEEB N#Cc1cccnc1Nc1ccc(N2CCC(C(N)=O)CC2)cc1 96452863 KCVKGYQQPUUALV-UHFFFAOYSA-N 321.384 2.399 30 40 DEEB COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253504854 LZOYWSPVLBDFBS-YJZQOORCSA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro COc1ccc(C)cc1NC(=O)CO/N=C(\N)c1cccs1 50512702 GQNQETUBBGKNPP-UHFFFAOYSA-N 319.386 2.341 30 40 DEEB CCN1CCOC1=C1C(=O)CC(c2ccc(F)cc2)CC1=O 20800871 FIWFJBVRGKOQGR-UHFFFAOYSA-N 303.333 2.405 30 40 DEEB COc1ccccc1CN/N=C/c1cccc(OCC(=O)O)c1 20762883 VJPQMNUPZQEQQR-VCHYOVAHSA-N 314.341 2.282 30 40 DEEB C[C@@]1(c2ccc(Br)cc2)CC(=O)N(CCC#N)C1=O 58377442 MQERQQAMELXEAX-AWEZNQCLSA-N 321.174 2.379 30 40 DEEB Cc1nc(C)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)s1 6367098 ODNLGLVUVIEZGG-UHFFFAOYSA-N 321.402 2.259 30 40 DEEB C=CCn1nnnc1SCC(=O)Nc1cccc(C)c1C 8021504 JZNXHDKBAOYEDH-UHFFFAOYSA-N 303.391 2.207 30 40 DEEB Cc1cccc([C@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)c1 71892376 FZSYPFCQCXYBDT-KGLIPLIRSA-N 319.386 2.177 30 40 DEEB C[C@@H]1CCCC[C@H]1OCC/N=C(/N)NCCc1ccccn1 72272488 SQHYQJQLOMZPAA-GDBMZVCRSA-N 304.438 2.124 30 40 DEEB Cc1c(Br)cccc1C(=O)N1CCOC[C@H]1C#N 78997492 RKULEVYLJOPFGM-SNVBAGLBSA-N 309.163 2.122 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 35053033 OKFRPNHRPZXKBF-CJQBKQRZSA-N 300.745 2.481 30 40 DEEB CC(C)c1nc(/N=C(\O)[C@H]2Cc3ccccc3C(=O)O2)n(C)n1 78912852 XTMCSTVXRNKGAM-GFCCVEGCSA-N 314.345 2.308 30 40 DEEB C[C@H](c1ccccc1Br)N(C)S(=O)(=O)CC#N 96484876 JFHHLNLQLDJXGY-SECBINFHSA-N 317.208 2.295 30 40 DEEB N#Cc1ccc(NC(=O)N2CC[C@@H](N3CCCC3)C2)cc1C#N 97117687 KPGMDZBYWGUEHX-MRXNPFEDSA-N 309.373 2.132 30 40 DEEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 2368063 YBZCFSOHVGOTJJ-XYOKQWHBSA-N 319.338 2.372 30 40 DEEB N#Cc1ccccc1S(=O)(=O)Oc1ccc2c(c1)OCO2 16090290 VQJOZXJKMIJXPO-UHFFFAOYSA-N 303.295 2.055 30 40 DEEB C[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 102686126 ZGSIUXJGHMMDAO-VXAPYIKBSA-N 306.325 2.456 30 40 DEEB Cc1cc(C)nc(N/N=C\c2ccc(N3CCOCC3)cc2)n1 31830536 UREMOXSJSBJSJF-PDGQHHTCSA-N 311.389 2.376 30 40 DEEB N#CC1(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1 89768276 VOMDFPGYKMQLHN-UHFFFAOYSA-N 310.107 2.143 30 40 DEEB O=C1N[C@H](c2cccc([N+](=O)[O-])c2)/C(=C(/O)c2ccccc2)C1=O 102528201 JKJZDLAXKJSAAF-JNINTMOKSA-N 324.292 2.304 30 40 DEEB C[C@@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@@H](C)O1 23994917 MUAVKHVFZJOTOZ-GHMZBOCLSA-N 307.781 2.259 30 40 DEEB O=S(=O)(/N=C(\O)c1ccc2c(c1)OCO2)c1ccccc1F 48587318 BUDRNRBSQQTAOG-UHFFFAOYSA-N 323.301 2.248 30 40 DEEB COCCNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1 5119935 IQOTVSQFWCGBJL-RQZCQDPDSA-N 317.361 2.123 30 40 DEEB C#Cc1cccc(NC(=O)N(C)Cc2nnc3ccccn23)c1 71911737 QWJFOMVNFGTXPN-UHFFFAOYSA-N 305.341 2.375 30 40 DEEB C#CCCCCC(=O)Nc1ccc(OCC(=O)NCC)cc1 95983782 RVVDLBYQNMRKHD-UHFFFAOYSA-N 302.374 2.334 30 40 DEEB C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@H](C)CC#N 79047240 JIPZNVKNRYFMQB-GHMZBOCLSA-N 307.781 2.219 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)Nc2cccs2)C1 225803842 GGOWFUMYBZRPFN-SNVBAGLBSA-N 315.358 2.095 30 40 DEEB Cc1cc(S(=O)(=O)/N=C(\O)c2cscn2)c(F)cc1F 96461323 GPMSSQXCSGEWIW-UHFFFAOYSA-N 318.326 2.423 30 40 DEEB C=CCN1C(=O)CC[C@]12CCCN(Cc1cnn(C)c1)[C@H]2CC 96038514 VYBRSCNDPPEYLC-WMZOPIPTSA-N 316.449 2.342 30 40 DEEB COc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1O 15227535 YJSWZTVNYOURFQ-BAQGIRSFSA-N 312.119 2.479 30 40 DEEB COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)c(OC)c1 1567620 LTQWSOUXBKJSKO-VCHYOVAHSA-N 310.309 2.334 30 40 DEEB CC(=O)N(C)c1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1 358133 JJIZWQGZNFSURE-UHFFFAOYSA-N 315.373 2.395 30 40 DEEB COc1cc2ccc(/C(C)=N/NC(N)=S)cc2cc1OC 4972220 GMTMETKFHVFNQZ-RQZCQDPDSA-N 303.387 2.414 30 40 DEEB COc1ccc(NC(=O)[C@@H](C#N)C(=O)[C@H](C)SC)cc1OC 102766108 KPMRZTIVYVWSMV-ONGXEEELSA-N 322.386 2.103 30 40 DEEB COc1ccc(OC)c2c1CN(c1ncccc1C#N)C[C@H]2O 12999092 RUOFSYSOLJAPMD-CYBMUJFWSA-N 311.341 2.024 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 6315581 VWOMDAUXTLAAJS-UHFFFAOYSA-N 316.338 2.130 30 40 DEEB C=CCCO[C@H](C)C(=O)NCc1ccccc1N(C)CCOC 72293381 VOKJDANWZZDOAA-OAHLLOKOSA-N 320.433 2.367 30 40 DEEB C=CCNC(=O)c1ccc(NC[C@@H](O)Cc2ccccc2)nc1 75610933 LIKLWUFYDWGBDG-INIZCTEOSA-N 311.385 2.013 30 40 DEEB CCCNC(=O)CN(C)Cc1ccc(C#N)cc1OC(F)F 95409431 NLYUQRXUDAQVLB-UHFFFAOYSA-N 311.332 2.118 30 40 DEEB C[C@H](/N=C(/NCC(=O)N(C)C)NC1CCCC1)c1ccccc1 95405069 DAZOXFXDFKYOKW-AWEZNQCLSA-N 316.449 2.314 30 40 DEEB CC(=O)NC1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1 79436886 IOFVPRPOCKBKCM-UHFFFAOYSA-N 311.403 2.148 30 40 DEEB Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)[C@@H]1[C@H]2CCCC[C@H]21 245339285 RSOWCDUGAPNPCV-NHAGDIPZSA-N 318.398 2.108 30 40 DEEB Oc1ccc(C=NNC(=S)NCc2ccccc2)c(O)c1 254481859 POQPXHRKLFLVPF-UHFFFAOYSA-N 301.371 2.096 30 40 DEEB C#CCN1C(=O)S/C(=C\c2cc(OC)c3c(c2)OCO3)C1=O 13749977 DGKKQLLFVXMXJI-GHXNOFRVSA-N 317.322 2.093 30 40 DEEB CCc1ccc(C(=O)[C@@H](C#N)C(=O)NC(C)C)cc1[N+](=O)[O-] 101432074 OLSGXKTYAXZDIL-GFCCVEGCSA-N 303.318 2.004 30 40 DEEB N#Cc1ccc(OC[C@H](O)CN2CCOc3ccccc32)cc1 58061726 LQFDEJRSZHXUAV-OAHLLOKOSA-N 310.353 2.197 30 40 DEEB COc1ccc(CN/N=C/c2ccc([N+](=O)[O-])o2)cc1OC 20195853 BABZVLOVGGGDTG-CXUHLZMHSA-N 305.290 2.329 30 40 DEEB Cc1cc(C)c(C#N)c(SCC(=O)NCC(F)(F)F)n1 5642189 HEAVTKFVDMXTAT-UHFFFAOYSA-N 303.309 2.341 30 40 DEEB Cn1cnnc1C1CCN(c2snc(Cl)c2C#N)CC1 71810943 MNJRKFLXMHDUNS-UHFFFAOYSA-N 308.798 2.181 30 40 DEEB CC(C)N1CCN(CCCSc2cc(C#N)ccn2)CC1 188297861 MBUUZSJZZZFMIS-UHFFFAOYSA-N 304.463 2.461 30 40 DEEB C[C@H]1CN(S(=O)(=O)CCCCC#N)[C@H](c2ccccc2)CO1 96433549 ZPWDMILUWBUASX-HOCLYGCPSA-N 322.430 2.472 30 40 DEEB N#Cc1cc(CN2CCN(CC3CCOCC3)CC2)ccc1F 97227785 HTONSEBNTSVHSO-UHFFFAOYSA-N 317.408 2.242 30 40 DEEB C=CCN1CC[C@]2(CN(C(=O)Cc3cccs3)C[C@H]2C)C1=O 249685986 GGQVOSDEIVTFMM-CXAGYDPISA-N 318.442 2.174 30 40 DEEB C[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2c1ccccc1 102686129 ZGSIUXJGHMMDAO-ZAUVIXRXSA-N 306.325 2.456 30 40 DEEB C#CCN1CCCC[C@@H]1C(=O)Nc1cc(OC)c(OC)cc1C 69432440 SSNCTJDEIFKFES-OAHLLOKOSA-N 316.401 2.438 30 40 DEEB CC(C)[C@@H]1Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1 6662377 JOSWUVBLXGHEBN-INIZCTEOSA-N 309.369 2.389 30 40 DEEB N#Cc1ccc(OC2CN(C(=O)Cc3ccc(O)cc3)C2)cc1 97141950 NSZAGZFAEYMPFY-UHFFFAOYSA-N 308.337 2.096 30 40 DEEB C#CCNC(=O)[C@@H](C)Nc1cnn(Cc2ccc(Cl)cc2)c1 97140112 MSGCMPHSYJPFCX-GFCCVEGCSA-N 316.792 2.135 30 40 DEEB C[C@H]1CCc2[nH]c3ccc(/C(O)=N/CCn4ncnn4)cc3c2C1 328707403 ATNFXEOXEXKLBW-NSHDSACASA-N 324.388 2.284 30 40 DEEB N#CCCN(Cc1ccccn1)C(=O)[C@H]1Cc2ccccc2O1 69772744 ZCKFLKUPCDIMGW-QGZVFWFLSA-N 307.353 2.328 30 40 DEEB CC(C)N1CCO[C@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@@H]2C1 1565547877 PKLZKIRGKGQQQT-CVEARBPZSA-N 319.449 2.028 30 40 DEEB N#CCSCC(=O)Nc1nnc(Cc2ccccc2)s1 32833233 NIZDHXRDONERIA-UHFFFAOYSA-N 304.400 2.324 30 40 DEEB C=CCn1c(S[C@@H]2C[C@H](C)OC2=O)nc2ccsc2c1=O 26085972 DJSSQEPQJDEPLR-WCBMZHEXSA-N 322.411 2.440 30 40 DEEB Cc1csc(=O)n1CC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 26253052 YNRPPMAOWQQLNL-UHFFFAOYSA-N 321.284 2.033 30 40 DEEB CN(C(=O)CNC(C)(C)c1ccc2c(c1)OCO2)C(C)(C)C#N 58343442 ROLHFSRYXJELOR-UHFFFAOYSA-N 317.389 2.001 30 40 DEEB N#CCOC(=O)c1ccccc1NS(=O)(=O)c1cccs1 12630981 OIUFTKFJXRFMCM-UHFFFAOYSA-N 322.367 2.229 30 40 DEEB CCOc1ccc(CN(C)CC(=O)NC2(C#N)CCCC2)cc1 3414775 WNXXMIYHDMBSNJ-UHFFFAOYSA-N 315.417 2.470 30 40 DEEB COc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 5012157 GTMGTHFMAKPBFX-UHFFFAOYSA-N 320.352 2.288 30 40 DEEB COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 5031710 DYISXYHGGZUTHI-ZJUUUORDSA-N 319.748 2.468 30 40 DEEB N#Cc1ccnc(SCC(=O)N2CC(=O)Nc3ccccc32)c1 71918232 PAXKGOIRECQVHZ-UHFFFAOYSA-N 324.365 2.031 30 40 DEEB C#CCNC(=O)CN1CCC[C@@H](c2nc(C(C)C)cs2)C1 84630773 QSVDJJLLCKSPMB-CYBMUJFWSA-N 305.447 2.195 30 40 DEEB COc1cccc(OC)c1CC(=O)N[C@H](C#N)Cc1ccccc1 95410548 FAKIGUMJFRCHHW-HNNXBMFYSA-N 324.380 2.497 30 40 DEEB CCC/N=C(/NCCc1nc(C)no1)N(C)Cc1ccccc1 78949462 INODIMUUJYIRPY-UHFFFAOYSA-N 315.421 2.408 30 40 DEEB C=CCO[C@H]1CC2(CCN(C(=O)CO)CC2)c2cc(C)ccc21 96079399 GDPSOQHPNZVITO-KRWDZBQOSA-N 315.413 2.495 30 40 DEEB CCOc1ncccc1CN/C(=N/C)NCc1cccs1 95397073 ZBFAWGZDLRAYNM-UHFFFAOYSA-N 304.419 2.407 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 4498917 NAOJAMCZYWWRQG-LFIBNONCSA-N 318.354 2.118 30 40 DEEB O=C1CSC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1Cl 4698598 GLHVVMSGJMPJOU-UUILKARUSA-N 315.763 2.442 30 40 DEEB COC(=O)[C@@H](Cc1ccccc1)N/C(C)=C/C(=O)C(F)(F)F 4864118 XRRYZEBVVAFPAA-ZJNQMXKESA-N 315.291 2.396 30 40 DEEB Cn1cc(/C(O)=N/S(=O)(=O)c2ccccc2)c(C(C)(C)C)n1 92313559 DZSYUBFXGSWGSF-UHFFFAOYSA-N 321.402 2.411 30 40 DEEB Cc1ccc2c(C)nc(Nc3nc(C)c(CC#N)c(=O)[nH]3)nc2c1 20673263 YCIKKONIXAWJPK-UHFFFAOYSA-N 320.356 2.448 30 40 DEEB Oc1cccc(/C=N/CC/N=C/c2cccc(O)c2O)c1O 18116329 UKZRHDKITZYQPY-BEQMOXJMSA-N 300.314 2.047 30 40 DEEB N#Cc1cc2c(nc1N1CC(N3C[C@@H]4CCC[C@H]4C3)C1)CCC2 1889090359 OWJQOXGPHWVEJB-GJZGRUSLSA-N 308.429 2.362 30 40 DEEB CC(C)(C)OC(=O)N[C@@H](COS(C)(=O)=O)c1ccccc1 34173703 QMCZMSKKAHWYBJ-LBPRGKRZSA-N 315.391 2.229 30 40 DEEB in-vitro Cc1ccc([N+](=O)[O-])c(OCC(=O)N[C@@](C)(C#N)C2CC2)c1 21615276 VKMZITLEUHHPJQ-HNNXBMFYSA-N 303.318 2.091 30 40 DEEB Cc1sc(NC(=O)CCn2cnc([N+](=O)[O-])c2)c(C#N)c1C 24590154 DIXZYCOJFOZSTK-UHFFFAOYSA-N 319.346 2.370 30 40 DEEB O=C1CC(c2ccccc2)CC(=O)C1=C1N[C@H]2CCCC[C@H]2N1 13640060 IUNLNDBZWQYFPN-GOOCMWNKSA-N 310.397 2.418 30 40 DEEB Cc1nn(Cc2ncc(-c3ccccc3)o2)c(=O)c(C#N)c1C 7442332 WCYPFSHCGURKHX-UHFFFAOYSA-N 306.325 2.435 30 40 DEEB Cc1nc(C)n([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 72235161 WYVHPFNMBROCHB-INIZCTEOSA-N 309.373 2.244 30 40 DEEB Cn1c2ccccc2c2nnc(N/N=C\c3ccncc3)nc21 31771994 RAMJJNBFWVTJQA-ZDLGFXPLSA-N 303.329 2.358 30 40 DEEB CSC[C@@H]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)C1 83207588 PFFKPUXKEPRSEO-DGCLKSJQSA-N 321.471 2.410 30 40 DEEB COc1ccc(NC(=O)C(C)(C)C#N)cc1C(=O)N1CCCC1 225959114 YMPIPUUTXBZDRO-UHFFFAOYSA-N 315.373 2.419 30 40 DEEB CCN(CCC#N)CN1C(=O)[C@H](C)N(c2ccccc2)C1=O 58244060 QFFPDYDSJBLZEM-ZDUSSCGKSA-N 300.362 2.037 30 40 DEEB C/C(=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1)OCC(C)C 18055985 QKNJXTDYZZEYRG-JLHYYAGUSA-N 300.336 2.375 30 40 DEEB N#CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 3239305 KPJWVIVLVNTNFO-UHFFFAOYSA-N 301.327 2.433 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 4540468 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O=S(=O)(/N=C(\O)CCc1ccc2[nH]ccc2c1)N1CCCC1 96493293 HWBKEHPNWOJSJP-UHFFFAOYSA-N 321.402 2.398 30 40 DEEB C[C@@H](C(=O)N(CC#N)CC#N)N1CCC(Cc2ccccc2)CC1 71896111 DNURHAWPLZUBDM-INIZCTEOSA-N 324.428 2.205 30 40 DEEB Cc1c(N2CCC(n3cncn3)CC2)cc(C#N)cc1[N+](=O)[O-] 71899510 GULOPILUWRHVHP-UHFFFAOYSA-N 312.333 2.208 30 40 DEEB N#CCCN(C(=O)c1ccc(CNC(N)=O)cc1)c1ccccc1 72281053 KCLCOKKVDIPQLO-UHFFFAOYSA-N 322.368 2.415 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccs1 72274741 HTHWJEDCRSSYSE-UHFFFAOYSA-N 315.398 2.174 30 40 DEEB N#CCN(CCN1CCOCC1)c1cccc(C(F)(F)F)c1 521396536 VDCAHLXMJOYZGX-UHFFFAOYSA-N 313.323 2.368 30 40 DEEB CCO[C@H]1C[C@@H](N/C(=N/C)NCc2noc(C)n2)C1(CC)CC 96484216 RQZSUSSSCZRLOI-OLZOCXBDSA-N 323.441 2.027 30 40 DEEB COc1cccc(/C=N/n2c(CO)nc3ccccc32)c1OC 530680 VXUQCUCIVDKXCG-VCHYOVAHSA-N 311.341 2.428 30 40 DEEB COC(=O)[C@@H]1C(=O)C(=CNc2ccccc2)C(=O)CC1(C)C 2049243862 NEUPJYPNCIZVOQ-AWEZNQCLSA-N 301.342 2.340 30 40 DEEB C=CCn1c2c(c(=O)[nH]c1=S)CN(Cc1ccco1)CN2 20567693 RNMFMNSDZWZTAS-UHFFFAOYSA-N 304.375 2.070 30 40 DEEB CCCn1nc(C(=O)N[C@H](C)c2ccc(C#N)cc2)ccc1=O 33179306 ZBYQYBONBLVLTD-GFCCVEGCSA-N 310.357 2.016 30 40 DEEB N#CC1(C#N)[C@H](C(=O)c2ccc(F)cc2)[C@@]12CC[C@H]1CO[C@H]2O1 100249612 NJRVOADUCMXNIY-NZUILWFCSA-N 312.300 2.193 30 40 DEEB O=C(O)c1ccc(S(=O)(=O)O)cc1N/N=C/c1ccccc1 59229337 ZYSWJCSNTWMKKW-OQLLNIDSSA-N 320.326 2.078 30 40 DEEB C=CCCO[C@@H](C)C(=O)OC[C@@H]1CCCN1c1ccc(C)nn1 107139032 LYOZGSXOBQHEQH-GJZGRUSLSA-N 319.405 2.278 30 40 DEEB C#CCN(Cc1ccc(C)cc1)c1nn2c(=O)cc(C)nc2s1 57990969 KLZNLXMXJVMTMD-UHFFFAOYSA-N 324.409 2.408 30 40 DEEB C=CCNC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl 8491044 CEDVTIXHSGLVPX-UHFFFAOYSA-N 307.733 2.436 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1c[nH]c2ccccc12 7735908 QUVNIRGERHMILC-QGZVFWFLSA-N 313.357 2.379 30 40 DEEB C#CCCN1CCC(NC(=O)Nc2cccc(C(C)=O)c2)CC1 72305949 WFZCWKMDJRABAJ-UHFFFAOYSA-N 313.401 2.498 30 40 DEEB Cc1nc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)sc1C 95410301 HGNJRXMPXBAUGW-UHFFFAOYSA-N 321.427 2.452 30 40 DEEB N#Cc1ccsc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1 9912110 BLNMEOKCAKCEBA-UHFFFAOYSA-N 324.365 2.428 30 40 DEEB C=CCCC(=O)N[C@H](C(=O)OC)c1ccc(OC)c(OC)c1 75147785 GWDOUGGRSFKQBY-HNNXBMFYSA-N 307.346 2.000 30 40 DEEB COc1cccc(/C=C/C(=O)CCN2CCOCC2)c1OC 31912183 VGWUPNJKRUYQBY-VOTSOKGWSA-N 305.374 2.008 30 40 DEEB N#CCCN(CC1CC1)C(=O)C(=O)Nc1ccc2c(c1)CCC2 132558002 MALXGXIMXWIALY-UHFFFAOYSA-N 311.385 2.266 30 40 DEEB Cc1csc([C@H]2CN(C(O)=Nc3ccnnc3C)CCO2)n1 328730987 GHVVVFODVILNSX-GFCCVEGCSA-N 319.390 2.169 30 40 DEEB C=C[C@@H]1OCCC[C@H]1C(=O)Nc1cccc(OCC(=O)O)c1 576697880 IAFGOJDFRFXHQQ-KGLIPLIRSA-N 305.330 2.070 30 40 DEEB CC(C)c1nnc(CNc2ccc([N+](=O)[O-])cc2C#N)n1C 96499887 TUURTMODJVYFGQ-UHFFFAOYSA-N 300.322 2.330 30 40 DEEB N#C[C@@H]1C(=O)/C(=C\Nc2ncccn2)C(=O)C[C@H]1c1ccccc1 100938271 DVWSQFWGIWCRDF-ZUASWMPRSA-N 318.336 2.238 30 40 DEEB COc1ccccc1CN(C)S(=O)(=O)c1ccccc1C#N 8190367 NDMIJDPIYZXZSU-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB O=S1(=O)CC[C@@H](/N=C/c2cccc(Br)c2)C1 16741754 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N#Cc1ccc(S(=O)(=O)Nc2noc(C3CC3)n2)c(Cl)c1 97140408 NBMAAUIBNAGJBH-UHFFFAOYSA-N 324.749 2.273 30 40 DEEB C=C(Cl)CNC(=O)[C@H](NC(=O)c1ccccc1OC)C(C)C 75142374 BAAFLDUBGDLOCB-CQSZACIVSA-N 324.808 2.318 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 222310999 ODCVGMSMXQKDGK-MSCHATCRSA-N 310.328 2.213 30 40 DEEB CC[C@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 96448418 YWIXYMBKQPLESB-AWEZNQCLSA-N 324.471 2.159 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc(C(C)(C)C)n[nH]1 12256673 WPMSOPWMRZANNP-CQSZACIVSA-N 309.439 2.249 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCC[C@@H]1C 23177717 YVMXSNREEAQTDH-NSHDSACASA-N 301.390 2.197 30 40 DEEB Cc1noc([C@H]2CCCN(C(=O)NCC#Cc3ccccc3)C2)n1 58278983 WCSMMCDMLLLZIO-INIZCTEOSA-N 324.384 2.319 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cc3c(cc2C)OCO3)C1=O 408917249 PULZLWPRBZQCPS-NTUHNPAUSA-N 301.323 2.393 30 40 DEEB C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(C#N)cn3)ccc2O1 69918134 OXBLPEUEIGSCRZ-JTQLQIEISA-N 315.354 2.077 30 40 DEEB CO/N=C(\C(=O)O)c1csc(N/N=C(\C)c2ccccc2)n1 4907553 LRJQYTWLTDLQHN-PXOAPQIOSA-N 318.358 2.414 30 40 DEEB Cc1ccc(C#N)cc1S(=O)(=O)N(CCCO)CC(C)(C)C 95433018 QXEUVUDLWFDBDG-UHFFFAOYSA-N 324.446 2.286 30 40 DEEB N#CCN(CC#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 60336147 WPVMRIJTIGQEAT-OLZOCXBDSA-N 318.174 2.428 30 40 DEEB O=C1CN(/N=C/c2ccc(-c3ccc(F)cc3F)o2)C(=O)N1 408977858 YNVNFVNNJSWQBO-UBKPWBPPSA-N 305.240 2.111 30 40 DEEB CN1C(=O)[C@@](O)(CC(=O)/C=C(\O)c2ccccc2)c2ccccc21 101641113 VNKCEBWJFQGKMQ-DPWKNNTCSA-N 323.348 2.409 30 40 DEEB Cc1nc2ccccc2c(C)c1CC(=O)n1ncc(C#N)c1N 57556093 DNYLKCKFYUKRHL-UHFFFAOYSA-N 305.341 2.385 30 40 DEEB N#Cc1cccnc1NCCNC(=O)c1cc2c(s1)CCC2 58275456 ZXNHRRGNSWCHOJ-UHFFFAOYSA-N 312.398 2.345 30 40 DEEB COc1cccc(N2CC(=O)C(c3nc(C)c(C)s3)=C2N)c1 13732013 NJOLOYNDVQWNCL-UHFFFAOYSA-N 315.398 2.485 30 40 DEEB Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(C#N)cc1 14010020 IYQNLRGHTMLACP-NVNXTCNLSA-N 306.325 2.146 30 40 DEEB CCCCn1c(SCCOc2ccc(C#N)cc2)n[nH]c1=O 14250955 XFQALYKJHCWCJS-UHFFFAOYSA-N 318.402 2.414 30 40 DEEB CN(C)CCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 9303718 JEFZLGDUIWTMFV-UHFFFAOYSA-N 306.435 2.084 30 40 DEEB Cc1noc(C)c1CN1CCN(C(=O)C2(C#N)CCCC2)CC1 71820924 DGNWXEJEGROWKR-UHFFFAOYSA-N 316.405 2.020 30 40 DEEB CSC[C@H](C)N(C)CCS(=O)(=O)c1cccc(C#N)c1 95436517 OXVLTPTXBAHGEA-LBPRGKRZSA-N 312.460 2.015 30 40 DEEB C/N=C(/NCCCN1CCCC[C@@H]1C)NCc1cccc(C)n1 78813569 BJLUXVIPDRZHFH-INIZCTEOSA-N 317.481 2.320 30 40 DEEB N#Cc1ccccc1NC(=O)C(=O)N1CCC[C@@H]1c1cccnc1 77719531 WMKJFYFOLDTVTM-MRXNPFEDSA-N 320.352 2.255 30 40 DEEB Cc1ccc(O)c(CN2CCCN(c3ncccc3C#N)CC2)n1 96489671 PTRYEOUOQSKUDE-UHFFFAOYSA-N 323.400 2.075 30 40 DEEB N#Cc1c(-c2ccccc2)[nH]c(=O)n(Cc2ccccc2)c1=O 38064 ZUWRFSDFPAPICG-UHFFFAOYSA-N 303.321 2.124 30 40 DEEB CCOC(Cn1ccc[n+]1CC(=O)c1ccccc1)OCC 1718936 NHLZJNWMMLNCCP-UHFFFAOYSA-N 303.382 2.058 30 40 DEEB N#Cc1cccnc1NCCNC(=O)N1CCc2ccccc2C1 44971948 TWFONRVINBEINN-UHFFFAOYSA-N 321.384 2.133 30 40 DEEB CC(C)(C)OC(=O)NC(C)(C)C(=O)NCC#Cc1ccccc1 58329554 PBNNJZPCZQPXNP-UHFFFAOYSA-N 316.401 2.458 30 40 DEEB Cc1ccc(S(=O)(=O)C2(C(=O)OCC#N)CCCC2)cc1C 10938310 IRCCCTAXNUBDQI-UHFFFAOYSA-N 321.398 2.457 30 40 DEEB N#Cc1c(NC(=O)CCN2CCOCC2)sc2c1CCCC2 22019062 VHUNTLHDSHSRAE-UHFFFAOYSA-N 319.430 2.159 30 40 DEEB Cc1cc([C@H]2CCCN2S(=O)(=O)c2cccc(C#N)c2)no1 12943937 KESDILAPLUBSAY-OAHLLOKOSA-N 317.370 2.381 30 40 DEEB COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 5031717 DYISXYHGGZUTHI-NXEZZACHSA-N 319.748 2.468 30 40 DEEB Cc1noc(C)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 5198632 PBHHKSYCNBOSPA-UHFFFAOYSA-N 319.361 2.133 30 40 DEEB CCC(C)(C)C1CCC(NC(=O)Cn2cnc(C#N)n2)CC1 14144154 GIMHWUVOSSIACQ-UHFFFAOYSA-N 303.410 2.261 30 40 DEEB C=C(Br)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 69558238 NJEVNHHWSAIMCE-UHFFFAOYSA-N 311.091 2.099 30 40 DEEB N#Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)O)cc1 409375327 JEHQIUPHKMVJAQ-UHFFFAOYSA-N 311.253 2.417 30 40 DEEB C=C(C)COc1cccc(NC(=O)NCCN2CCOCC2)c1 67319636 LSBQMBQVPXZHFR-UHFFFAOYSA-N 319.405 2.095 30 40 DEEB CCN(CC)CC#C[C@H](C)OC(=O)c1cc(C(C)=O)cn1C 89967876 OOZZBMKFKFJCCC-ZDUSSCGKSA-N 304.390 2.118 30 40 DEEB N#Cc1nccnc1O[C@H]1CCN(C(=O)/C=C/c2ccccc2)C1 225799277 XCDDATMAARJYGP-LFAOLKIESA-N 320.352 2.041 30 40 DEEB CC[C@@H](C#N)NC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 69455915 VALALNVKOMVTJM-ZBFHGGJFSA-N 303.381 2.456 30 40 DEEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 40527999 ATOJYPXZQSWPJK-AOOOYVTPSA-N 314.794 2.010 30 40 DEEB COc1ccc(O[C@@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 1725352 IXNQOODXUDSSAY-ZIAGYGMSSA-N 300.376 2.361 30 40 DEEB Cc1cc(CN2CCN(Cc3ccc(C#N)cc3F)CC2)on1 29594640 KUWXLTFGGZBQTJ-UHFFFAOYSA-N 314.364 2.312 30 40 DEEB Cc1nnc(NCC(C)(C)N2C[C@H](C)O[C@@H](C)C2)c(C#N)c1C 24055804 QIZZWEAMFWZZHJ-RYUDHWBXSA-N 317.437 2.265 30 40 DEEB COc1c(F)cc(NCC(=O)N[C@](C)(C#N)C2CC2)cc1F 55893466 MVBFWWXFJXFPKI-OAHLLOKOSA-N 309.316 2.194 30 40 DEEB C[C@@H]1CN(C[C@@H](O)COc2cccc(Cl)c2C#N)C[C@@H](C)O1 108361775 MEOMGCSOTHHKJU-JHJVBQTASA-N 324.808 2.061 30 40 DEEB CCOC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccc(C#N)cc2)C1 44867097 BDXQEVPIUDLOIZ-ZNFPLGDCSA-N 312.369 2.373 30 40 DEEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-] 408751218 XUGYNHCTYCZFBX-CHHVJCJISA-N 317.261 2.353 30 40 DEEB CCOc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)SC)cc1 48452752 YBKVKKCJHRFORX-VIFPVBQESA-N 303.405 2.482 30 40 DEEB C=CCOc1ccc([C@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1 17028630 WIEMZXKMXUVPOZ-CYBMUJFWSA-N 311.341 2.117 30 40 DEEB N#Cc1ccccc1OCC(=O)Nc1nnc(C2CC2)s1 3552815 GENRBMBRQQDURA-UHFFFAOYSA-N 300.343 2.305 30 40 DEEB COc1nc(N)c(S(=O)(=O)c2ccc(Cl)cc2)cc1C#N 20366053 UWRXUPADVVOYQQ-UHFFFAOYSA-N 323.761 2.030 30 40 DEEB Cc1ccc(N2C[C@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1 66336398 IIZPQHFKJGFNFE-CQSZACIVSA-N 311.385 2.253 30 40 DEEB Cc1nn(Cc2nn(-c3ccccc3)c3c2CCC3)c(N)c1C#N 92897081 PBFZSKOEICMKKC-UHFFFAOYSA-N 318.384 2.368 30 40 DEEB C[C@@H](c1cccnc1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 71908183 LSPQWBRHPIUKDY-HNNXBMFYSA-N 320.396 2.472 30 40 DEEB C=CCN/C(=N/CC)NCc1cccc(C(=O)NCCC)c1 72271911 QHYKHPJJVOWXFJ-UHFFFAOYSA-N 302.422 2.068 30 40 DEEB CN(C)C(=O)CCCn1ccc(NCc2cc(C#N)cs2)n1 95415578 YZABZIJXUHGUBQ-UHFFFAOYSA-N 317.418 2.297 30 40 DEEB O=C(/N=C1/NCCS1)C1(c2cccc(F)c2)CCOCC1 95954842 RZUDDHUCVDDXFG-UHFFFAOYSA-N 308.378 2.093 30 40 DEEB COCCn1nc(OCc2ccc(Cl)cc2)c(C#N)c1N 225838154 ICJJVYAGJHSFFZ-UHFFFAOYSA-N 306.753 2.216 30 40 DEEB O=C1c2ccccc2S(=O)(=O)N1[C@@H]1CCCCCC/C1=N\O 90459245 GHLXOHSAJKYDDE-MLDYKZIASA-N 322.386 2.384 30 40 DEEB CC1CCN(/C(N)=N/Cc2ccccc2N2CCOCC2)CC1 252485024 GMPOVMPZAXASNH-UHFFFAOYSA-N 316.449 2.070 30 40 DEEB COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1OC 2160405 ZSSPLDIXJWIAMK-VXLYETTFSA-N 311.341 2.236 30 40 DEEB Cc1nc(/N=C(\N)N2CCCCC2)[nH]c(=O)c1CCC(C)C 19819769 CZYKNSPOVAVVQZ-UHFFFAOYSA-N 305.426 2.099 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(N)c1 5394383 CFNCMZNTZJVDFF-SFQUDFHCSA-N 303.387 2.280 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C 100364781 FCXQCEKYWCDHND-ZDRJDWQYSA-N 311.490 2.381 30 40 DEEB N#Cc1ccccc1NC(=O)CCn1cnc2ccsc2c1=O 23175181 ZPQASPYYFGSRGW-UHFFFAOYSA-N 324.365 2.358 30 40 DEEB COC(=O)c1cccc2c1/C(=N\NC(N)=S)c1ccccc1-2 104076067 SHTUCYRSFSRGMM-JXAWBTAJSA-N 311.366 2.039 30 40 DEEB N#C[C@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1 58159415 KDVIJIWVUCGIDE-APWZRJJASA-N 322.412 2.077 30 40 DEEB C/C(=C\C(=O)C(F)(F)F)N1CCN(C(=O)c2ccco2)CC1 13148035 QRQKFQOLTMHGNQ-MDZDMXLPSA-N 316.279 2.073 30 40 DEEB Cn1c(=O)c(CN(CC#N)Cc2ccccc2)nc2ccccc21 65464544 WNSVOWHSGCQTQE-UHFFFAOYSA-N 318.380 2.459 30 40 DEEB C[C@H](N)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 95972605 WAHKIDDYWOIDHZ-NSHDSACASA-N 301.371 2.379 30 40 DEEB C#CCOc1ccc(NC(=O)N(C)C[C@@H](O)C(F)(F)F)cc1 95984782 SUCLWUSFVHSYNL-GFCCVEGCSA-N 316.279 2.086 30 40 DEEB N#CCN1CCC(CNc2ncc([N+](=O)[O-])cc2Cl)CC1 79096170 HHBBZXRFRGGKRW-UHFFFAOYSA-N 309.757 2.291 30 40 DEEB N#Cc1ccc(N2CCN(CCCCCO)CC2)c(Cl)c1 277891270 WBBKAMJLDTWEEO-UHFFFAOYSA-N 307.825 2.496 30 40 DEEB C[C@@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)cc2c1OCC2 97086258 DESOQVWCMBGTLP-VIFPVBQESA-N 314.794 2.198 30 40 DEEB Cc1cc(C)c(C#N)c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)n1 5643435 PQBLWZIUTKQTDR-CHWSQXEVSA-N 319.430 2.298 30 40 DEEB O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1645410 FXOUZPHNQHTBME-MHWRWJLKSA-N 309.285 2.029 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)NC2(C#N)CCCCC2)cc1 40216441 GSKJWZZSHQQZPG-UHFFFAOYSA-N 306.387 2.046 30 40 DEEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)c1ccoc1C 107803818 UQKXJXULJGEISK-NUEKZKHPSA-N 305.374 2.410 30 40 DEEB CCOC(=O)[C@@H]1CSCCN1Cc1ccc(C#N)cc1F 26337601 MJHXHLNTWDURCN-AWEZNQCLSA-N 308.378 2.178 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2cccn2)C1 69348530 DXAVKPBCTWYVGS-ZBFHGGJFSA-N 324.384 2.386 30 40 DEEB CN(C(=O)Cn1ccc2cc([N+](=O)[O-])ccc21)C1(C#N)CCC1 65562303 RVKQYCAEMRJCQK-UHFFFAOYSA-N 312.329 2.454 30 40 DEEB O=C1CCCC2=C1[C@H](c1ccccc1Cl)n1nnnc1N2 18195990 SWQYIWPOJXXMAP-ZDUSSCGKSA-N 301.737 2.349 30 40 DEEB CN(CCO)c1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)cc1 5688136 UDPCVEGHCRWVQE-SFQUDFHCSA-N 314.345 2.469 30 40 DEEB CSCCN(C)S(=O)(=O)c1ccc(C#N)cc1Cl 96002001 XWUVXYKKWCFBSC-UHFFFAOYSA-N 304.824 2.195 30 40 DEEB N#CCN(CC#N)C(=O)c1csc(CCc2ccccc2)n1 71884648 YGEARHAQOHLHQL-UHFFFAOYSA-N 310.382 2.418 30 40 DEEB CCOc1ncccc1CNc1ncnc2c1cnn2CCC#N 97199854 UCCLSOFAILHHCF-UHFFFAOYSA-N 323.360 2.146 30 40 DEEB Cc1oc(-c2cccs2)nc1Cn1c(N)nc(C#N)c1C#N 95349521 UOQPJMGYVDCGQI-UHFFFAOYSA-N 310.342 2.282 30 40 DEEB NC(=S)N/N=C\c1cccc(OCCOc2ccccc2)c1 36476348 GZBAQBXSRWAXHL-PDGQHHTCSA-N 315.398 2.312 30 40 DEEB N#Cc1ccsc1N1CC[C@H](Nc2cccc(CO)c2)C1=O 83029452 YKUVRSMHSKEUNX-AWEZNQCLSA-N 313.382 2.329 30 40 DEEB Cc1cccnc1CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N 96499753 BPNPWNNGQDUUNQ-HIFRSBDPSA-N 316.405 2.239 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1S(C)(=O)=O 242575034 NPJOAFDOJFGHMT-MGPQQGTHSA-N 313.806 2.397 30 40 DEEB COc1cc(OC)cc([C@H](c2nc(C)[nH]c2O)C(C#N)C#N)c1 5687093 ZJNBXBOLWLYCQP-AWEZNQCLSA-N 312.329 2.236 30 40 DEEB C=CC(C)(C)OC[C@H](O)CN1CCN(c2ccccc2)CC1 12421369 DERYLFOZHMDXEH-QGZVFWFLSA-N 304.434 2.151 30 40 DEEB Cc1cc(C)n(CC(=O)Nc2ccc(F)cc2F)c(=O)c1C#N 3029883 RHTAMUUKFNZICV-UHFFFAOYSA-N 317.295 2.254 30 40 DEEB CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c(C#N)c1C 780455 CLYIFAJAPCYIOE-UHFFFAOYSA-N 311.341 2.206 30 40 DEEB N#Cc1c(CCCNC(=O)Nc2cccc(Cl)c2)n[nH]c1N 32824202 AFFIVPGEISKKCS-UHFFFAOYSA-N 318.768 2.271 30 40 DEEB N#Cc1cnc2cc(Br)ccc2c1N1CCNCC1 53994630 LZIASWKKAGJQHZ-UHFFFAOYSA-N 317.190 2.279 30 40 DEEB CC(C)(C#N)C(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1 56677422 PJZNKLDYFGEBMF-UHFFFAOYSA-N 318.352 2.052 30 40 DEEB CC(C)C(=O)N1CCC(C(=O)N(CCC#N)CC2CCC2)CC1 72271068 BRMIPDLVETVOCE-UHFFFAOYSA-N 319.449 2.423 30 40 DEEB N#Cc1cc2c(nc1NCCOC[C@@H]1CCCO1)CCCC2 95980556 YTVXQZLFMFFWAB-HNNXBMFYSA-N 301.390 2.440 30 40 DEEB CCn1nncc1C(O)=Nc1ccc2nnc(C3CCC3)n2c1 328974245 CHDCEBPOIYBXMM-UHFFFAOYSA-N 311.349 2.245 30 40 DEEB CC(=O)/C(=C\Nc1ccc(O)cc1)c1nnnn1-c1ccccc1 4347835 UGPPGWRJZTWAPY-LFIBNONCSA-N 321.340 2.410 30 40 DEEB CCc1nc(N2CCNCC2)c(C#N)c2c1CSC(C)(C)C2 4480604 QDUMNIXEBJNBCJ-UHFFFAOYSA-N 316.474 2.493 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C2OCCO2)C1 60362985 ARGCTSGWPSOYNG-LLVKDONJSA-N 303.318 2.056 30 40 DEEB CN1CCC(=NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 17056668 VWAYBBWHXVLAHX-UHFFFAOYSA-N 323.462 2.344 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2cccn2)C1 69418323 RGLDCULEJLNPCI-ZBFHGGJFSA-N 324.384 2.386 30 40 DEEB N#CCN(C(=O)c1ccc(OC[C@H]2CCCO2)cc1)C1CC1 58291085 CUKCXJSBZCRABJ-MRXNPFEDSA-N 300.358 2.373 30 40 DEEB CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1(C#N)CCC1 58418749 BKTFQEIPEFPLFP-UHFFFAOYSA-N 323.400 2.074 30 40 DEEB N#Cc1ncn(CC[S@](=O)c2cc(Cl)ccc2Cl)n1 48597855 UVBZZXJMIGTJBX-LJQANCHMSA-N 315.185 2.264 30 40 DEEB CC1(C)NC(=O)N(CCCSc2ccc(C#N)cc2)C1=O 69813683 BMWDNOIXLIQZQB-UHFFFAOYSA-N 303.387 2.371 30 40 DEEB N#Cc1cn(-c2ccc(NC(=O)c3ccc(F)nc3)cc2)nc1N 73647423 ARXZCCRHLSOYTK-UHFFFAOYSA-N 322.303 2.113 30 40 DEEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(OC)c1 408750649 PXIDZNDDOVYRFO-PXNMLYILSA-N 302.290 2.453 30 40 DEEB CC1(C)NC(=O)N(Cc2cc(C#N)ccc2Br)C1=O 191675563 GNLKOXAMOCESAO-UHFFFAOYSA-N 322.162 2.151 30 40 DEEB CCN(CCC#N)c1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 44867291 XJHIJXOURAXRKR-UHFFFAOYSA-N 312.329 2.016 30 40 DEEB Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1ccc(C#N)cn1 96433480 FIUZBLZUJNFTGF-UHFFFAOYSA-N 319.390 2.148 30 40 DEEB C=CCOc1ccc([C@H](O)C2(C(=O)OC)CCOCC2)cc1 575436936 YMMRTPKYDHEJPF-HNNXBMFYSA-N 306.358 2.255 30 40 DEEB CCCn1nnnc1/N=C(\O)c1ccc([N+](=O)[O-])cc1Cl 569541 OZRHVAVPTMZTGC-UHFFFAOYSA-N 310.701 2.281 30 40 DEEB N#Cc1cccnc1NCc1cccc(CN2CCOCC2)c1 52429133 UFZKONFETCDYMJ-UHFFFAOYSA-N 308.385 2.398 30 40 DEEB N#Cc1ccccc1S(=O)(=O)NCCc1ccc(F)cc1 7376546 IKJLDLHKSOYOHQ-UHFFFAOYSA-N 304.346 2.218 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1ccccc1Br 71850160 MVGMTGTWUXINQF-RKDXNWHRSA-N 318.192 2.469 30 40 DEEB C=CCN(C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)Nc2ccccc2)O1 30878969 OZCVUCLUIBWZMN-ULQDDVLXSA-N 318.417 2.042 30 40 DEEB biogenic,in-vitro O=c1[nH]c(N/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc12 39370581 IDSAVUROUMTHMR-CXUHLZMHSA-N 309.285 2.277 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cscn1)C2 96039624 BWNWMGGDITYMTO-ZBFHGGJFSA-N 322.430 2.357 30 40 DEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc(C)nc1 96249945 MMQWOMNMQSGZAG-ULQDDVLXSA-N 316.401 2.212 30 40 DEEB N#C[C@@H]1[C@H](C#N)[C@@H](c2ccc(Br)cc2)N2CCCN12 19172019 MHPZYQNZVBZTQQ-BFHYXJOUSA-N 317.190 2.458 30 40 DEEB COc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 113760 HHBGVHURJISDFH-UHFFFAOYSA-N 320.352 2.288 30 40 DEEB CCOC(=O)C(C(=O)OCC)=C1C=C(O)C(=O)c2ccccc21 101263564 NOYJQYUJKVGDGF-UHFFFAOYSA-N 316.309 2.205 30 40 DEEB CCc1c(C)sc(NC(=O)[C@@H]2CC(=O)N(CC)C2)c1C#N 68677536 OWLBOESXOIWFTA-SNVBAGLBSA-N 305.403 2.298 30 40 DEEB Cn1cc(C[C@H]2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)cn1 97144996 AARWPMNTBPIFRK-GFCCVEGCSA-N 311.345 2.269 30 40 DEEB C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)[C@@H](OC(C)=O)C[C@@H]12 5432529 HDGJZUYCLFNJBX-BLQKSXIESA-N 306.358 2.351 30 40 DEEB biogenic CCOC(=O)NCCCCNC1=CC(=O)c2ccccc2C1=O 255190604 YHIIJSNERLZMEW-UHFFFAOYSA-N 316.357 2.065 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1Cn1cccn1 69815897 KEJYGJHROTYWMJ-HOCLYGCPSA-N 324.384 2.213 30 40 DEEB CCOc1ccccc1/C=C/C(=O)[C@@H]1C(=O)C=C(C)OC1=O 3543707 KQCWJLMIWZLNTL-ROJDOSBLSA-N 300.310 2.314 30 40 DEEB C=CCNC(=O)[C@H](CCSC)NC(=O)c1cccc(C)c1 21044178 HHUDRBFQGSBPFX-AWEZNQCLSA-N 306.431 2.149 30 40 DEEB Cc1c(NS(=O)(=O)c2cccc(C#N)c2)cccc1C(=O)O 72089133 JQWHZSNYMVHNHQ-UHFFFAOYSA-N 316.338 2.366 30 40 DEEB N#C[C@@H](C(=O)c1ccoc1)C(=O)N(CC(F)(F)F)C1CC1 101093458 SUWPJEOZYXQQSM-JTQLQIEISA-N 300.236 2.155 30 40 DEEB CCCn1c(O)c(CN2CCC[C@H](C)C2)c(C)c(C#N)c1=O 100630137 RXOABCXKDBQJCL-LBPRGKRZSA-N 303.406 2.376 30 40 DEEB N#CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 991103 DWOMXXTZNOROBF-OPQOLIRYSA-N 314.344 2.402 30 40 DEEB C#CCNC(=O)[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 55127509 ZLRKTMYOTKMVLB-VIFPVBQESA-N 311.168 2.096 30 40 DEEB COc1ccc(/C=N/N=c2/scc(C)n2C(C)=O)cc1OC 1409739 FXRCKHBJDILAKR-OZGKLRBBSA-N 319.386 2.470 30 40 DEEB N#Cc1c(NC(=O)CNCc2ccco2)sc2c1CCC2 8344418 MNKNYKVMJMVCMJ-UHFFFAOYSA-N 301.371 2.430 30 40 DEEB C[C@@H](C#N)CN(C)C(=O)CSCc1nc2ccccc2[nH]1 69569583 NSKSPOWTVHYXNE-NSHDSACASA-N 302.403 2.414 30 40 DEEB N#CC1(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])CCCC1 6881820 NMHCTUOUHWCVIZ-UHFFFAOYSA-N 307.281 2.065 30 40 DEEB N#Cc1ccc(C(=O)Nc2ccccc2CN2CCNC2=O)cc1 97046461 MBKIQMZZIHECCW-UHFFFAOYSA-N 320.352 2.336 30 40 DEEB N#CC1(NC(=O)c2c(F)c(F)cc(F)c2F)CCOCC1 95441862 SXTQVSGJTAUPJJ-UHFFFAOYSA-N 302.227 2.046 30 40 DEEB O=C(O)C[C@H]1CC(C(=O)c2ccccc2)=C2SCCN2C1=O 68754982 DZLRINQZFUBGSQ-LLVKDONJSA-N 317.366 2.151 30 40 DEEB CC(C)Cn1c(=O)c2ccccc2n2c(SCC#N)nnc12 32985489 PWIVIMSSMAHUBH-UHFFFAOYSA-N 313.386 2.316 30 40 DEEB O=[N+]([O-])c1ccc(/C=N\Nc2ccc(S(=O)(=O)O)cc2)cc1 31638525 NMZDLEPFUVJMOF-ZROIWOOFSA-N 321.314 2.288 30 40 DEEB C[C@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2)CC1 69658684 FLBCONPXXMXMNI-HNNXBMFYSA-N 301.434 2.083 30 40 DEEB N#Cc1cc(C(=O)N2CCO[C@H](CCc3ccccc3)C2)c[nH]1 97111825 AWOGESCCDBOZIM-QGZVFWFLSA-N 309.369 2.360 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC(C3OCCO3)CC2)c1 69207185 YPTQQQPXQQDHLA-UHFFFAOYSA-N 301.346 2.175 30 40 DEEB CCOC(=O)C/C(C)=N/Nc1nc2sc(C)c(C)c2c(=O)[nH]1 5385890 GDODRSBUYBPMCU-REZTVBANSA-N 322.390 2.342 30 40 DEEB N#Cc1cccc(C(=O)NCCN2CCc3ccccc3C2)c1 30320041 VRCAEVVXNDHCDI-UHFFFAOYSA-N 305.381 2.346 30 40 DEEB C=CCNC(=O)[C@@H](C#N)C(=O)c1ccc(Oc2cccnc2)cc1 101257893 XXKKYZBFYQODEP-INIZCTEOSA-N 321.336 2.499 30 40 DEEB CC(C)CCNC(=O)C(=O)Nc1sc2c(c1C#N)CCC2 6754981 IWHHWXRUEJOTGL-UHFFFAOYSA-N 305.403 2.209 30 40 DEEB C#CCOc1ccc(NC(=O)N(C)Cc2noc(C)n2)cc1 96004854 XOHAHTHDHQAIDU-UHFFFAOYSA-N 300.318 2.054 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@H]1C(=O)N1CCSCC1 71904188 JJGBCMDVDWRHBB-HNNXBMFYSA-N 319.405 2.242 30 40 DEEB CCO[C@@H]1C[C@H](O)C12CCN(c1ccc(Cl)c(C#N)n1)CC2 95400823 ZKBGFRMSGLWLBP-UONOGXRCSA-N 321.808 2.363 30 40 DEEB COc1ccccc1N1CCN(c2ccc(N)cc2C#N)CC1 225498637 VQXXYHWYLKOIQV-UHFFFAOYSA-N 308.385 2.476 30 40 DEEB COc1ccccc1OCC#CCNC(=O)c1csc(C)n1 90610331 MXUJLBXWSWUDML-UHFFFAOYSA-N 316.382 2.272 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C 245239077 FCXQCEKYWCDHND-GFOCRRMGSA-N 311.490 2.381 30 40 DEEB CC1(C)Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2NC1=O 725327717 BQJWHDMVZLXMKC-UHFFFAOYSA-N 303.167 2.095 30 40 DEEB C[C@@H](Nc1cc(N2CCC[C@H]2CO)ncn1)c1ccc(C#N)cc1 106905886 GQYQOBSFIAZYIL-CJNGLKHVSA-N 323.400 2.482 30 40 DEEB N#CCC[C@@H](C#N)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 18993350 CEXLRRCDZBAHFH-AWEZNQCLSA-N 313.361 2.160 30 40 DEEB C=C(Cl)Cn1nnc([C@@H](NC(=O)c2ccccc2)C2CC2)n1 71911007 SGEAHUGBOKKJKM-ZDUSSCGKSA-N 317.780 2.307 30 40 DEEB N#Cc1cccc(OCc2ccoc2C(=O)NCc2cc[nH]n2)c1 71924350 CDVVLPJCKPQAOO-UHFFFAOYSA-N 322.324 2.383 30 40 DEEB N#Cc1ccc(C(=O)N[C@@H](CO)c2ccc(Cl)c(F)c2)nc1 97232633 XZZBUVXZJAJHCF-AWEZNQCLSA-N 319.723 2.209 30 40 DEEB Cn1ncnc1NC(=O)c1occc1COc1cccc(C#N)c1 84304034 XRLSCXJZCXSHPL-UHFFFAOYSA-N 323.312 2.111 30 40 DEEB O=C(OCCC#Cc1ccccc1)c1cnc2ccccn2c1=O 78948713 PRGCGHIDFFKISX-UHFFFAOYSA-N 318.332 2.293 30 40 DEEB C#CCN(CCCc1ccccc1C)[C@@H]1CCS(=O)(=O)C1 84693691 WKYNVBBTBQEWKE-QGZVFWFLSA-N 305.443 2.050 30 40 DEEB C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1cnccn1 5707355 HCNCHPUSRLRNJS-WQRHYEAKSA-N 303.435 2.197 30 40 DEEB N#CCSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N 12800344 GGOSHECFHVRNOE-UHFFFAOYSA-N 309.354 2.403 30 40 DEEB Cc1cnc(C)c(OC2CCN(c3cnccc3C#N)CC2)n1 2087124839 IEUCCJZXAIIZQR-UHFFFAOYSA-N 309.373 2.408 30 40 DEEB Cc1noc(C)c1CN(C)S(=O)(=O)Cc1ccccc1C#N 12928920 KVQSAKHHYHWBOI-UHFFFAOYSA-N 319.386 2.125 30 40 DEEB O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1 6093392 XDICRFJOPMLLET-FRKPEAEDSA-N 303.705 2.486 30 40 DEEB N#CCCN(C(=O)CSc1nccc(O)n1)c1ccccc1 16035286 ATXQWKONTKQYLI-UHFFFAOYSA-N 314.370 2.221 30 40 DEEB COc1ccccc1CNC(=O)c1ccc(NC(=O)CC#N)cc1 7777824 LJCOEDIQIMLHID-UHFFFAOYSA-N 323.352 2.477 30 40 DEEB CCC(=O)N1CC[C@H](NCc2ccc(OC)c(C#N)c2)[C@@H](C)C1 78897647 TUZUMJCYPOFNKX-BBRMVZONSA-N 315.417 2.303 30 40 DEEB C=CCNC(=O)/C=C/c1cnc(-c2cccc([N+](=O)[O-])c2)nc1 408530565 JTNXUCOCKZSQRC-VOTSOKGWSA-N 310.313 2.367 30 40 DEEB C=CCSc1nnc(-c2cnn(C)c2)n1C[C@H]1CCCO1 36631409 AZBBERJJBQCNCY-GFCCVEGCSA-N 305.407 2.136 30 40 DEEB Cc1ccc(S(=O)(=O)NN=C2C(C)(C)C(=O)C2(C)C)cc1 1721764 OPAGNIOHDWSCHN-UHFFFAOYSA-N 308.403 2.264 30 40 DEEB CC#C[C@@](O)(C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)C1CCCC1 1641763 HGUNQPJVAVUBKB-ONYGOOLBSA-N 305.418 2.099 30 40 DEEB COc1ccc(-c2c(C(C)C)nn3c(=N)c(C#N)n[nH]c23)cc1 102749990 VJPYDWOXRCMTKH-UHFFFAOYSA-N 308.345 2.208 30 40 DEEB CCS(=O)(=O)c1nnc(/N=C(\O)c2cccs2)s1 27664695 VNNJFBRKMMOPPK-UHFFFAOYSA-N 303.390 2.030 30 40 DEEB Cc1nnc([C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1 48275012 FCPPQYIXEUPOOD-ZDUSSCGKSA-N 311.389 2.129 30 40 DEEB C=CCNc1ncc2c(=O)n(-c3ccc(CC)cc3)c(O)nc2n1 67263558 VSUJUJSZUUPNSU-UHFFFAOYSA-N 323.356 2.042 30 40 DEEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)n1 97114346 IQEPDEINHZHOFP-UHFFFAOYSA-N 322.777 2.419 30 40 DEEB C#CCNC(=O)c1ccccc1NCc1nccn1C(F)F 85273254 YIPWATJCIOZCMC-UHFFFAOYSA-N 304.300 2.253 30 40 DEEB N#Cc1ccc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@@H]3C2)cn1 195539273 RJZSRDZBPSAUAN-MOPGFXCFSA-N 320.396 2.043 30 40 DEEB COc1ccccc1N1CC(=O)C(c2nc(C)cs2)=C1N 13691606 YKLWTYZOSOOQCO-UHFFFAOYSA-N 301.371 2.177 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1 100254883 HGUICGRCMLBSGF-CHWSQXEVSA-N 318.308 2.332 30 40 DEEB COc1cc(C=O)cc(I)c1OCC#N 2578535 IDYGCTYLQAKIOH-UHFFFAOYSA-N 317.082 2.015 30 40 DEEB Cc1ccc2c(Cn3nc(C)c(C)c(C#N)c3=O)cc(=O)oc2c1 32743397 RVGPHPCXVKWXTD-UHFFFAOYSA-N 321.336 2.195 30 40 DEEB N#Cc1ccc(CN2CCC[C@@H]2C(=O)NCC(F)(F)F)cc1 54991297 CJIFCPCQICAWJB-CYBMUJFWSA-N 311.307 2.201 30 40 DEEB CN(CCC#N)C(=O)COc1nc(-c2ccccc2Cl)no1 58299188 VUQWYDNQADSMBN-UHFFFAOYSA-N 320.736 2.141 30 40 DEEB Cc1csc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)n1 27776706 PNIMBWHDQJMXAU-UHFFFAOYSA-N 304.419 2.184 30 40 DEEB Cc1ccccc1S(=O)(=O)/N=C(\O)CN1CCCCCC1=O 48424742 BCLQGLKWGDWSEE-UHFFFAOYSA-N 324.402 2.043 30 40 DEEB N#C[C@H](NC(=O)c1ncn(-c2ccccc2)n1)C1CCCCC1 92364086 JBKRQBMXILAHFS-HNNXBMFYSA-N 309.373 2.470 30 40 DEEB CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O 5215254 HBBUXBSQGYDSCW-ZSOIEALJSA-N 317.322 2.036 30 40 DEEB CS(=O)(=O)c1cccc(C(=O)Nc2sccc2C#N)c1 4517938 SRXFCISOUOFASQ-UHFFFAOYSA-N 306.368 2.276 30 40 DEEB CC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 6655187 JEWMBHNSNPYLBO-JTQLQIEISA-N 311.794 2.276 30 40 DEEB CC(C)(C)CS(=O)(=O)/N=C(\O)CCc1cncc(F)c1 97033170 HBBOOMBPHURHEV-UHFFFAOYSA-N 302.371 2.486 30 40 DEEB C=C(C)CN(CC)C(=O)N[C@H]1CCN(C(=O)C2CCCC2)C1 95417374 JNGKLCLVTMLMIU-HNNXBMFYSA-N 307.438 2.385 30 40 DEEB O=c1[nH]c(N/N=C/c2ccc3c(c2)OCO3)nc2ccccc12 17835394 WKFVLJNBVDIFND-CAOOACKPSA-N 308.297 2.098 30 40 DEEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccnc1 100103517 DXRHYFNYUPNBBN-UOJODKQESA-N 307.313 2.056 30 40 DEEB C=CCN(CC=C)C[C@H](O)COc1ccc(C(C)=O)cc1OC 40459253 KTTRPKPWYIXUJT-INIZCTEOSA-N 319.401 2.312 30 40 DEEB COc1cccc(NC(=O)[C@@H](C#N)C(=O)CC[C@@H]2CCCO2)c1 103503705 NGWNQDDJIDPUPA-ZFWWWQNUSA-N 316.357 2.302 30 40 DEEB N#Cc1ccc(CN2CCC[C@H]2C(=O)NCC(F)(F)F)cc1 54991298 CJIFCPCQICAWJB-ZDUSSCGKSA-N 311.307 2.201 30 40 DEEB Cc1ccc(C#N)cc1NC(=O)NCC(C)(C)N1CCOCC1 58453581 ICVWDULSHRBJPA-UHFFFAOYSA-N 316.405 2.099 30 40 DEEB CC(C)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 58668413 VYEXCRNGRWAVPI-UHFFFAOYSA-N 314.345 2.111 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCC(C)CC1 12899801 MACCEJKUOVCFEC-UHFFFAOYSA-N 315.417 2.491 30 40 DEEB O=S1(=O)N=C(N/N=C/c2ccccc2Cl)c2ccccc21 4720748 CSXKQQSWTSLNPX-CXUHLZMHSA-N 319.773 2.413 30 40 DEEB C[C@H](CC#N)N(C)C(=O)CCCNC(=O)NC1CCCCC1 69951857 DNTNFSZNPDGCDC-CYBMUJFWSA-N 308.426 2.159 30 40 DEEB COc1ccccc1CC(=O)OCC(=O)Nc1cccc(C#N)c1 7035195 WXLZYZTWPPMVFO-UHFFFAOYSA-N 324.336 2.291 30 40 DEEB CCc1nsc(N2CCN(c3ccc(C#N)cc3F)CC2)n1 78577569 KYRZRLCAEABCAK-UHFFFAOYSA-N 317.393 2.438 30 40 DEEB C=CC1CCN(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)CC1 96001961 RDXCUFBYJKKWRG-UHFFFAOYSA-N 324.402 2.365 30 40 DEEB O=S(=O)(/N=C(\O)c1cccc2cc[nH]c12)c1ccccn1 97010623 QYMFXVZNFNTQBR-UHFFFAOYSA-N 301.327 2.256 30 40 DEEB CC(C)(C)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 5813228 AZNVBRPFACHVQK-UHFFFAOYSA-N 302.330 2.311 30 40 DEEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)c1csc(C)n1 1565554625 WAIDUSLIRMFAOA-AEGPPILISA-N 322.430 2.274 30 40 DEEB C=CCSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 2298098550 DOSHFLRBNSYSAT-UHFFFAOYSA-N 302.334 2.297 30 40 DEEB COc1cccc(NC(=O)[C@@H](C#N)C(=O)CC[C@H]2CCCO2)c1 103503712 NGWNQDDJIDPUPA-HIFRSBDPSA-N 316.357 2.302 30 40 DEEB CC(=O)c1cccc(O[C@@H](C)C(=O)[C@H](C#N)/C(O)=N/C2CC2)c1 103770097 ZYCXAMKSSDNBLM-NHYWBVRUSA-N 314.341 2.484 30 40 DEEB CCN1CCN(C2CCN(Cc3ccccc3C#N)CC2)C1=O 69815257 SOAHZFIHJBNVAG-UHFFFAOYSA-N 312.417 2.280 30 40 DEEB COCCN(CCC#N)S(=O)(=O)c1ccc(F)c(Cl)c1 69842068 KYTDVWRUQJDOQI-UHFFFAOYSA-N 320.773 2.030 30 40 DEEB C=CCO[C@H](C)C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O 69951450 JONFSODMYOFKGS-YPMHNXCESA-N 322.792 2.153 30 40 DEEB N#Cc1ccc(N2CC(n3cc(-c4ccccc4)nn3)C2)nc1 95999407 PXLOSJHYHRPPIO-UHFFFAOYSA-N 302.341 2.273 30 40 DEEB Cc1ccc(-n2cc(S(=O)(=O)N(C)[C@@H](C)CC#N)cn2)cc1 96421231 WWEDAMUZGYBXOE-ZDUSSCGKSA-N 318.402 2.103 30 40 DEEB C[C@H](C#N)CNS(=O)(=O)c1cccc(OC(F)(F)F)c1 72307431 WXFIGKGYYBLVDD-MRVPVSSYSA-N 308.281 2.023 30 40 DEEB CC1(C)OB(/C=C/c2cnc3c(c2)NC(=O)CO3)OC1(C)C 208382507 HPUQKWOTJVXTLE-AATRIKPKSA-N 302.139 2.057 30 40 DEEB Cc1cc(C)n(-c2nncn2/N=C/c2cc(Cl)ccc2O)n1 6527923 DMOXCFBZBKEPCP-REZTVBANSA-N 316.752 2.322 30 40 DEEB N#Cc1ccc(OCCCN2CCC[C@@H]2Cn2cncn2)cc1 69665171 IREHRERUCKTGMH-MRXNPFEDSA-N 311.389 2.083 30 40 DEEB N#C[C@H](C(=O)/C(=N/N)[C@H](C#N)c1ccccc1)c1ccccc1 6575528 WPAFLQXYBZWZOR-WXJRTABBSA-N 302.337 2.485 30 40 DEEB N#Cc1cn2cc(Br)nc(Br)c2n1 26255889 JWIKNKJBSJAYRY-UHFFFAOYSA-N 301.929 2.126 30 40 DEEB Cc1nn(CC(=O)Nc2cccc(C#N)c2)cc1Br 96006425 FCXGKRYXPBVIPO-UHFFFAOYSA-N 319.162 2.464 30 40 DEEB N#Cc1nc(N2CCC[C@@H](CN3CCOCC3)C2)ccc1Cl 96429486 FXSCQFZGMGJVRF-ZDUSSCGKSA-N 320.824 2.155 30 40 DEEB CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@H](C#N)CCC#N 72268763 XWFASICDFNIDJX-ARFHVFGLSA-N 302.422 2.295 30 40 DEEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCCCC3)o2)C1=O 409141747 IWPXUMGNMAMQFZ-ACCUITESSA-N 301.346 2.349 30 40 DEEB COCCn1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N 225838243 REUCENZEPMPJOF-UHFFFAOYSA-N 300.362 2.179 30 40 DEEB N#Cc1nc(N2CCC(c3cc(N)[nH]n3)CC2)ccc1Cl 85704090 IQZZGFQWZQBCOA-UHFFFAOYSA-N 302.769 2.296 30 40 DEEB N#Cc1ccncc1C(=O)N1CCCN2c3ccccc3C[C@@H]2C1 589471365 BPDOOPIBXYVVJY-MRXNPFEDSA-N 318.380 2.230 30 40 DEEB CC(C)(C)c1cc(N2CCN(c3ccc(C#N)cn3)CC2)ncn1 589106899 MQJMUWNERUGDED-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB Cc1cnn(C[C@@H]2CN(c3cccc(F)c3C#N)CCO2)c1 69454725 XKKDJXCILFDJRG-ZDUSSCGKSA-N 300.337 2.108 30 40 DEEB C=CC[C@H]1S/C(=N\N=C/c2ccc(N(C)C)cc2)NC1=O 5009199 ZAILFKFWNRWEBU-YDRQLGOLSA-N 302.403 2.250 30 40 DEEB N#Cc1cc(N/N=C/c2ccccc2O)c([N+](=O)[O-])cc1C#N 4593042 TZACSYDNEPVPMP-GIJQJNRQSA-N 307.269 2.490 30 40 DEEB C#CCOc1ccccc1[C@H]1NC(N)=Nc2nc3ccccc3n21 7127750 UCYFOZBSADEGSE-INIZCTEOSA-N 317.352 2.145 30 40 DEEB CSc1nc(NCCO)c(C#N)c(-c2ccc(C)cc2)n1 7995318 FGABEWNYCYZDOV-UHFFFAOYSA-N 300.387 2.450 30 40 DEEB CC(=O)N1CC[C@H](Nc2ccc(Br)cc2C#N)C1 96501544 WSLRLEKHFRHRRO-LBPRGKRZSA-N 308.179 2.353 30 40 DEEB CN(/N=C/c1ccccc1F)C1=NS(=O)(=O)c2ccccc21 32020 ZNUBTABSOREUKQ-LICLKQGHSA-N 317.345 2.241 30 40 DEEB C=CCn1c(S[C@H](C)C(N)=O)nc2ccc(Cl)cc2c1=O 3369989 KLMDDZRRHQLVEE-MRVPVSSYSA-N 323.805 2.202 30 40 DEEB N#Cc1ccc(NC(=O)NCc2nnc3n2CCC3)cc1Cl 58859866 UYUCFJYIHKLVOB-UHFFFAOYSA-N 316.752 2.071 30 40 DEEB C=CCOc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1 13482074 FYYASFDXWNDWPP-YVMONPNESA-N 315.285 2.119 30 40 DEEB O=C1CSC(=S)N1/N=C/C=C/c1ccccc1[N+](=O)[O-] 5375972 FUPGXHLHWHUSHG-SXUHSURCSA-N 307.356 2.454 30 40 DEEB C#CCN(Cc1ccc(C)cc1)S(=O)(=O)N(C)[C@@H](C)C1CC1 66913695 BBCPBNXMFFFEQZ-HNNXBMFYSA-N 320.458 2.405 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCN2CCCC[C@@H]2C1 71839796 GTQSRSGUFFCWDR-GOEBONIOSA-N 313.401 2.022 30 40 DEEB C=CCN/C(=N\[C@@H](C)c1ccccc1)NCCC(=O)NCCC 75583139 QBJLXRHKVHWWMH-HNNXBMFYSA-N 316.449 2.385 30 40 DEEB CC(C)n1cc(C#N)c(NC(=O)c2cc(-n3cccn3)ccn2)n1 84633149 WDKIPEJCLWDTIE-UHFFFAOYSA-N 321.344 2.169 30 40 DEEB C=C[C@H](C)[C@@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC 95459585 IVAWMVMXAVBVGC-APPDUMDISA-N 314.385 2.499 30 40 DEEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccccc2)[C@@H]1SC 62716306 AZLHRNNXXVVYNT-INIZCTEOSA-N 319.382 2.192 30 40 DEEB O=[N+]([O-])c1cccc(/C(=N/c2nccs2)N2CCOCC2)c1 14543831 PKEOVLPUDCMPAI-SSZFMOIBSA-N 318.358 2.462 30 40 DEEB CS(=O)(=O)c1ccc(CC(=O)Nc2ccccc2C#N)cc1 9596931 FRISDOGEJCCCLG-UHFFFAOYSA-N 314.366 2.143 30 40 DEEB Cc1csc([C@@H](C#N)C(=O)[C@@H](C(C)C)N2CCCC2=O)n1 73087319 IRRXWOXGZWNEFL-WCQYABFASA-N 305.403 2.275 30 40 DEEB CC(=O)NC1=C(Oc2ccccc2)C(=O)c2ccccc2C1=O 1714196 BYOGIEHZQYANKS-UHFFFAOYSA-N 307.305 2.492 30 40 DEEB N#Cc1ccncc1NC[C@@H]1CC(=O)N(CCc2ccccc2)C1 91736016 LQYXIBZZCRHECQ-INIZCTEOSA-N 320.396 2.456 30 40 DEEB C[C@H](NC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccn1 9339150 VHCPNFPXVOWDRQ-LBPRGKRZSA-N 308.341 2.425 30 40 DEEB CCc1n[nH]c([C@@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1 83830069 AKJZLVJVELFGCC-WFASDCNBSA-N 311.389 2.373 30 40 DEEB CN(CCC#N)C(=O)CSc1ncccc1Br 71910324 AJRYMBPWCXJZFJ-UHFFFAOYSA-N 314.208 2.308 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCOCC3)o2)cc1 210950941 BEPFGFHJGNUMAY-WJDWOHSUSA-N 316.317 2.470 30 40 DEEB N#Cc1ccnc(NC[C@@]2(O)CCc3ccccc32)c1[N+](=O)[O-] 96483646 ACFONHHJDGYORJ-INIZCTEOSA-N 310.313 2.107 30 40 DEEB CC1(C)CC(=O)C([C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)=C(O)C1 255189650 RGHVMLSRYVPMSF-RHSMWYFYSA-N 314.337 2.244 30 40 DEEB CCN1C=CC(=C(/C=C2/C=CC=CC2=O)CS(=O)(=O)O)C=C1 33927941 CUBKCSCNERXCTP-KAMYIIQDSA-N 319.382 2.155 30 40 DEEB CC(C)(C)NC(=O)[C@@H]1CCN(c2ncc(C#N)cc2Cl)C1 1889070266 LLMDXYOOYGOVBF-LLVKDONJSA-N 306.797 2.348 30 40 DEEB NS(=O)(=O)c1ccc(N/N=C2/CCc3ccccc32)cc1 105451543 DBIAVNIDRXILIG-SDXDJHTJSA-N 301.371 2.096 30 40 DEEB COC(=O)c1n[nH]c2ccc(NC(=O)c3cccc(C#N)c3)cc12 25014027 VZNVSCFSAJSLDX-UHFFFAOYSA-N 320.308 2.473 30 40 DEEB COC(=O)[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccccc1 69570858 BKCCYPIDYQBKOA-KRWDZBQOSA-N 323.352 2.001 30 40 DEEB C#CCN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21 4543413 CUNZLHSOZIYVFD-KRWDZBQOSA-N 311.362 2.189 30 40 DEEB CCc1cccc(N/C(N)=N\C[C@@H](C)N2CCN(CC)CC2)c1 69809611 HBOLBCRFNBHROZ-OAHLLOKOSA-N 317.481 2.002 30 40 DEEB CN1CCCC[C@@H]1CN1CCN(Cc2ccccc2C#N)CC1 71892880 XJALDBVZPATUHO-LJQANCHMSA-N 312.461 2.160 30 40 DEEB C[C@@H](NCCOc1cccc(C#N)c1)c1nnc2ccccn12 97111379 SAAUNGZCONFCRX-CYBMUJFWSA-N 307.357 2.331 30 40 DEEB CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/n1cnnc1 33337107 XMVJLACMAQTAHB-HLBNKZCXSA-N 317.349 2.173 30 40 DEEB C=CCOC[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccc(C)nc1 96249944 MMQWOMNMQSGZAG-IXDOHACOSA-N 316.401 2.212 30 40 DEEB N#Cc1ccccc1NC(=O)C(=O)NCc1ccccc1Cl 4583650 WBRVIYDKOOHFEM-UHFFFAOYSA-N 313.744 2.467 30 40 DEEB CC#C[C@@](O)(C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C)C1CCCC1 102942859 HGUNQPJVAVUBKB-MPGHIAIKSA-N 305.418 2.099 30 40 DEEB COCCn1cnnc1SCc1cn2ccccc2c1C#N 58369032 PJLCQBDPFRHGOO-UHFFFAOYSA-N 313.386 2.341 30 40 DEEB C/C(=N\Nc1ccccn1)c1cccc(OCC(=O)N(C)C)c1 63844358 GEYYSSIIDWZQKC-CPNJWEJPSA-N 312.373 2.385 30 40 DEEB C#CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1OC 409243381 VZIYSXWBTSJFBK-JLHYYAGUSA-N 314.341 2.010 30 40 DEEB COc1cc(OC)cc(OCCCN(C)C(=O)C(C)(C)C#N)c1 84813691 XVADEQYHZPMILQ-UHFFFAOYSA-N 320.389 2.481 30 40 DEEB C#CCOc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1Cl 409006703 KSRMQGTXQAXKBL-XFXZXTDPSA-N 320.801 2.430 30 40 DEEB CN/C(=N/Cc1cccc(C(=O)OC(C)(C)C)c1)NC1CC1 195550230 RDSHLCJSUIGNPL-UHFFFAOYSA-N 303.406 2.469 30 40 DEEB C[C@@H](NC(=O)N(C)C[C@H]1CCC[C@@H]1O)c1cccc(C#N)c1 96484594 XFFANPDHBCAZFH-WQVCFCJDSA-N 301.390 2.422 30 40 DEEB CS(=O)(=O)N(Cc1ccccc1C#N)c1ccc(C#N)cc1 54251447 HPPJKWHXVNZWIE-UHFFFAOYSA-N 311.366 2.396 30 40 DEEB C=CCNC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716019 XECKQLPHXQHROB-HNNXBMFYSA-N 324.446 2.150 30 40 DEEB CCC(=O)c1cccc(S(=O)(=O)Nc2ccc(C#N)cn2)c1 158440326 LSSIZZSAGQIPOV-UHFFFAOYSA-N 315.354 2.347 30 40 DEEB C=CC(C)(C)OC[C@@H](O)CN1CCN(c2ccccc2)CC1 12421368 DERYLFOZHMDXEH-KRWDZBQOSA-N 304.434 2.151 30 40 DEEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)[C@H]([N+](=O)[O-])O2 100929301 PJFCXKYEJOIGMV-GXTWGEPZSA-N 304.258 2.319 30 40 DEEB N#Cc1ccc(CNC(=O)NC2CCN(CC(F)F)CC2)cc1 57991804 CGWBKYYGNFDHQH-UHFFFAOYSA-N 322.359 2.087 30 40 DEEB Cc1ccccc1-c1noc(CN2CCN(CCC#N)CC2)n1 27208727 OVXLWLRIUADOPQ-UHFFFAOYSA-N 311.389 2.076 30 40 DEEB N#CC1(NC(=O)CSc2nnc3n2CCCCC3)CCCC1 6098357 DNCKWCZINRXPJR-UHFFFAOYSA-N 319.434 2.049 30 40 DEEB N#Cc1cccnc1N1CCCN(C[C@H](O)c2ccccc2)CC1 65475134 XGYUFIHPTFUHTM-SFHVURJKSA-N 322.412 2.199 30 40 DEEB CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2c(=O)[nH]1 14094301 MIODEUSRBWYFGW-UHFFFAOYSA-N 304.353 2.427 30 40 DEEB CCCN1CNC(=Nc2nc(C)c3cc(C)cc(C)c3n2)NC1 9111490 QWBSGTGVBQHJJH-UHFFFAOYSA-N 312.421 2.362 30 40 DEEB C[C@@H](Oc1cccc(Cl)c1)C(=O)NC1(C#N)CCOCC1 96406421 GXZWFODPBMZIKZ-LLVKDONJSA-N 308.765 2.296 30 40 DEEB C=CCNC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1 71882527 IUKKEBGXNISCAA-UHFFFAOYSA-N 304.375 2.445 30 40 DEEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)cn1 89794285 LPKNVNWAGIKSRC-IUODEOHRSA-N 305.403 2.297 30 40 DEEB N#Cc1ccncc1C(=O)N1C[C@H]2CN(c3ccccc3)C[C@@H]2C1 569939844 FIOHVHVUXPDUIK-HZPDHXFCSA-N 318.380 2.162 30 40 DEEB CCOC(=O)CN1CCC(COCc2ccc(C#N)cc2)CC1 75156602 HPUDTZWQXZISLZ-UHFFFAOYSA-N 316.401 2.350 30 40 DEEB C=C(Cl)CS(=O)(=O)NCc1ccnc(OC2CCC2)c1 195578837 ADLJMWCJGLPEEX-UHFFFAOYSA-N 316.810 2.185 30 40 DEEB CC/N=C1/S[C@H](CC(=O)NCc2ccccc2)C(=O)N1CC 12562818 JBGGPDZJFJSANA-PHODEOQFSA-N 319.430 2.033 30 40 DEEB C=CCCO[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 69328374 SHLUSHPGOPUIIK-UONOGXRCSA-N 314.389 2.426 30 40 DEEB C=C(Br)CNC(=O)Nc1ccc(-n2cccn2)nc1 49300501 SNBKXEISGURPGQ-UHFFFAOYSA-N 322.166 2.297 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2cccn2)C1 65625639 XCANJDQYWQTXSJ-GDBMZVCRSA-N 324.384 2.386 30 40 DEEB N#Cc1cccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)c1 65607241 DSEBXAATCKANQI-INIZCTEOSA-N 323.352 2.072 30 40 DEEB C=CCNC(=O)NC[C@H](c1cccc(Cl)c1)N1CCOCC1 65604235 VPLSSYHBOLIDCX-OAHLLOKOSA-N 323.824 2.199 30 40 DEEB C=CCN1C(=O)C(=O)N(Cc2ccc(Cl)cc2Cl)C1=O 6590374 QPJKZARXVBVHBQ-UHFFFAOYSA-N 313.140 2.470 30 40 DEEB CCOC(=O)[C@H](CS)n1c(=S)[nH]c2ccccc2c1=O 6858483 ZZLDSAUULHAVEF-JTQLQIEISA-N 310.400 2.093 30 40 DEEB C=CCN1CCC(NC(=O)N(C)[C@@H](C)c2cccnc2)CC1 71882569 HXADZJUFZHKTBB-AWEZNQCLSA-N 302.422 2.434 30 40 DEEB CCOC(=O)NC1CCN(c2ccc(Cl)c(C#N)n2)CC1 95407791 NSHNKBITZNCLLF-UHFFFAOYSA-N 308.769 2.322 30 40 DEEB CCOC(=O)c1csc(=O)n1Cc1cc(F)ccc1C#N 128010862 OIVBLRVVVVFNEC-UHFFFAOYSA-N 306.318 2.146 30 40 DEEB N#CCCCCn1cc([N+](=O)[O-])cc(Br)c1=O 195564232 SMFBYUHOKPPQLW-UHFFFAOYSA-N 300.112 2.213 30 40 DEEB COCCn1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1 225887553 WTIKODVDNRKXAL-UHFFFAOYSA-N 315.329 2.167 30 40 DEEB C/C(=N\N1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C(N)=O)C3)c1ccccn1 245242088 YRMZBFWGLNVIJJ-QUXHFLAFSA-N 312.417 2.172 30 40 DEEB C=CCN1CCC(OC(=O)[C@](O)(C#CC)C2CCCC2)CC1 5601268 KFAKSXHFDZBAHZ-SFHVURJKSA-N 305.418 2.125 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 5429035 YMSGKYCWHSEKNH-FALKNKOPSA-N 305.337 2.089 30 40 DEEB O=S1(=O)CC[C@H](N(/N=C/c2ccco2)c2ccccc2)C1 6575324 OMBBJJFKSXBTLX-LUYJPIOASA-N 304.371 2.307 30 40 DEEB Cc1ccc(C)c(NC(=O)CSc2ncc(C#N)c(N)n2)c1 7045639 GKEADCBMSNBPNI-UHFFFAOYSA-N 313.386 2.278 30 40 DEEB S[C@H]1N=C(c2ccco2)N2[C@@H](S)N=C(c3ccccc3)N12 56672374 HEROLBALBGCVHZ-KBPBESRZSA-N 316.411 2.446 30 40 DEEB C=CCO[C@@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]12 8297135 PHPAGAAOHHYHHT-OLZOCXBDSA-N 306.749 2.078 30 40 DEEB biogenic,in-vitro CC[C@H](C)/C(C)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 4964495 GZUFRBNITNPUQW-UEFOHQGUSA-N 314.367 2.076 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)NC1(C(=O)O)CCCCC1 67480645 BDJWZVWHVBMIAP-LBPRGKRZSA-N 316.357 2.229 30 40 DEEB CC(C)OC[C@H](O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 97021849 IJLNPFAYOKWALX-CYBMUJFWSA-N 320.776 2.312 30 40 DEEB Cc1csc([C@@H](C#N)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n1 78556473 MKBYASVJFVHAIP-OLZOCXBDSA-N 317.414 2.276 30 40 DEEB N#Cc1ccc(N2CC[C@@H](CN3CCOCC3)C2)cc1Cl 78404358 IRKPIOWEJRMTLS-ZDUSSCGKSA-N 305.809 2.370 30 40 DEEB C#CCNC(=O)c1ccc(I)cc1Cl 69517148 GCELDVBIUSNHFK-UHFFFAOYSA-N 319.529 2.308 30 40 DEEB C[C@@H]1CCOCCN1S(=O)(=O)c1ccc(C#N)cc1Cl 96002039 FDQRSELWPLSSPE-SNVBAGLBSA-N 314.794 2.011 30 40 DEEB CN(C)CCC(=O)C(=Cc1ccccc1)C(=O)CCN(C)C 1579203 RRDWRWCHMZJOFX-UHFFFAOYSA-N 302.418 2.112 30 40 DEEB CCc1nc(NCCN2CCOCC2)c(C#N)c2c1CCCC2 20842045 FEKNNLZLKBTJQJ-UHFFFAOYSA-N 314.433 2.139 30 40 DEEB CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 2637578 GLWQDDJIQUJKTJ-UHFFFAOYSA-N 323.352 2.420 30 40 DEEB Cc1sc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)c(C#N)c1C 33150905 JOWCDHQNIJYACA-GZMMTYOYSA-N 305.403 2.337 30 40 DEEB Cc1cc(C(=O)N2CCN([C@@H](C#N)C3CCCCC3)CC2)on1 54345261 WSNOYVRFLJNXBO-HNNXBMFYSA-N 316.405 2.213 30 40 DEEB CNC(=O)c1ccc(Cn2ncnc2-c2cccc(C#N)c2)cc1 79012687 NMNHVQGVCHQFQV-UHFFFAOYSA-N 317.352 2.225 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1 222372928 AVKFOVRIWNSBHF-FRHBCKJQSA-N 306.365 2.382 30 40 DEEB Cc1cc(C#N)cc(C)c1OC(=O)CCNC(=O)[C@H]1C[C@@H]1C 96425808 AHVWKTKFGHJKIW-HZMBPMFUSA-N 300.358 2.243 30 40 DEEB Cn1ncc2c1CCC[C@H]2NC(=O)NCC#Cc1ccccc1 48415777 HETKWRNMEKJKIO-MRXNPFEDSA-N 308.385 2.148 30 40 DEEB C=CCN1CCC(NC(=O)N(C)[C@H](C)c2cccnc2)CC1 71882570 HXADZJUFZHKTBB-CQSZACIVSA-N 302.422 2.434 30 40 DEEB C=CCn1c(=S)[nH]c(O)c([C@@H]2NCCc3ccccc32)c1=O 20150100 QJOYVMIBYWOGJW-CYBMUJFWSA-N 315.398 2.033 30 40 DEEB CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CC 100637832 XDGYPDBQJRLQFF-SUQMRRJOSA-N 305.403 2.355 30 40 DEEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccncc4)cnc3c2c1 499270 RLEGSAIMVRPJCA-AWQFTUOYSA-N 303.325 2.463 30 40 DEEB C=CCNC(=O)COC(=O)Cc1nc(-c2cccs2)oc1C 47480857 HHHFHDNKAPKYGW-UHFFFAOYSA-N 320.370 2.099 30 40 DEEB CCO[C@H]1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)C1 71825650 LSQACTAERSNRNL-CJNGLKHVSA-N 302.374 2.353 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccccc1 6013092 VFAAHUQHXNZWON-FVNWOWOISA-N 300.358 2.297 30 40 DEEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 222311111 ODCVGMSMXQKDGK-WZKHMYOMSA-N 310.328 2.213 30 40 DEEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccoc1)C2 96229887 SJESBQCUZZCDKI-QGZVFWFLSA-N 302.374 2.453 30 40 DEEB N#Cc1c(CN2c3ccccc3C[C@H]2C(N)=O)cn2ccccc12 69629726 UQCHRFIQEYBQLS-SFHVURJKSA-N 316.364 2.228 30 40 DEEB CN(Cc1nnc2ccccn12)c1snc(Cl)c1C#N 71904165 QBRRIHRYMCHEED-UHFFFAOYSA-N 304.766 2.347 30 40 DEEB C=C[C@@]12CN(C)[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 105021916 NFYYATWFXNPTRM-HLIVOZTFSA-N 322.408 2.028 30 40 DEEB biogenic C/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C(C)C 100068202 JQXZGYKKSMYCFI-IUDBQGPFSA-N 305.403 2.353 30 40 DEEB CC/N=C1/S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1CC 100203740 BXOGPVCDDOKCMU-OPGVCCBYSA-N 323.393 2.494 30 40 DEEB C/C(O)=C1/C(=O)C(=O)N(CCC(=O)O)[C@H]1c1ccc(Cl)cc1 101152687 JFSJDWSAYYFUBI-FSBNRTBOSA-N 323.732 2.099 30 40 DEEB CC1(C)[C@@H]2CN(C(=O)NCCOc3ccc(CC#N)cc3)C[C@H]21 101365129 BALCHBDMRJXBQO-HZPDHXFCSA-N 313.401 2.429 30 40 DEEB N#CCn1c(CSc2nncs2)nc2ccccc2c1=O 22677983 GTBAJUFHOIUBRS-UHFFFAOYSA-N 315.383 2.064 30 40 DEEB NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(Cl)cc1 100426053 JKOOWQRLXGGLDV-UYRXBGFRSA-N 313.748 2.427 30 40 DEEB Cc1nn(CC(=O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C 7384321 IXFMTRKNUAHJGJ-UHFFFAOYSA-N 301.733 2.268 30 40 DEEB N/C(=N/Cc1cc(Br)ccc1F)N1CCCC1 97001096 JDPODMDPVCNDBS-UHFFFAOYSA-N 300.175 2.499 30 40 DEEB N#Cc1ccc(F)c(CNc2ccccc2C(=O)NCCO)c1 95963865 QMBRANISWXELGB-UHFFFAOYSA-N 313.332 2.032 30 40 DEEB COC(=O)c1cc(NC(=O)C2(C#N)CCCCC2)cnc1OC 225959580 GZFLFXNAGQZNMU-UHFFFAOYSA-N 317.345 2.289 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)CC 242649145 RWDYZMBBACSBOU-ARFHVFGLSA-N 323.414 2.142 30 40 DEEB Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c2ccccc21 13286345 PRLQJYHNFOHEQT-GCXRKZDCSA-N 319.364 2.319 30 40 DEEB O=[N+]([O-])c1ccc(/C=C/C(CCN2CCOCC2)=N\O)cc1 17175770 NIKBMIRIFUMZFU-KALOYIEMSA-N 305.334 2.161 30 40 DEEB Cc1ccc(-c2ccc(/C=N\NC(N)=N[N+](=O)[O-])o2)cc1Cl 8574752 COTFVZJMMSCOEG-APSNUPSMSA-N 321.724 2.338 30 40 DEEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)N1CCCCC1 40554229 QXLLHBXRJJFBGE-NSHDSACASA-N 302.334 2.279 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCc2ccccc2F)cc1 8166905 UCENFNTYQWFZMG-UHFFFAOYSA-N 304.346 2.218 30 40 DEEB C#CCNC(=O)[C@H](C)Sc1nnc2cc(C)c3ccccc3n12 23408053 DAUDATHXIJWSOO-LBPRGKRZSA-N 324.409 2.421 30 40 DEEB CCOC(=O)CC(=O)CSc1nc(C)c2c(c1C#N)CCC2 1874416 XRVVVMAZHLTUFZ-UHFFFAOYSA-N 318.398 2.365 30 40 DEEB C=CCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCC4 4551168 FLLNBKPSTFYFSE-UHFFFAOYSA-N 318.427 2.410 30 40 DEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Br)o2)S1 5457892 TVASYCQXZBXBQQ-DAXSKMNVSA-N 315.148 2.149 30 40 DEEB CC(C)c1cccc(O[C@H](C)C(=O)N2CCOC[C@@H]2C#N)c1 76042269 IBKMVQQYRPSGHP-HIFRSBDPSA-N 302.374 2.328 30 40 DEEB CCCc1n[nH]c([C@@H]2CN(Cc3ccccc3C#N)CCO2)n1 78893274 NPLUIDIRZONIEN-HNNXBMFYSA-N 311.389 2.202 30 40 DEEB C#CCNC(=O)NCc1ccc(OC)c(OC2CCCC2)c1 71799233 XFEGYPSAOYNMDU-UHFFFAOYSA-N 302.374 2.449 30 40 DEEB CCOc1cc(/C=C2/SC(=S)NC2=O)ccc1OCC#N 409326360 AXGKLTMSXANHHJ-XYOKQWHBSA-N 320.395 2.476 30 40 DEEB CCOc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409408709 ZDBUCVBIUHESFF-DARAHFNDSA-N 310.353 2.226 30 40 DEEB Cn1cc(C#N)cc1C(=O)OC[C@@H]1Cc2cc(F)ccc2O1 81547794 ZBXWGRYSIAGKON-ZDUSSCGKSA-N 300.289 2.196 30 40 DEEB COc1cc(/C=N/O)ccc1OCC(=O)N1CCC(C)CC1 226364144 RHUVIKJKDLOIIU-LICLKQGHSA-N 306.362 2.141 30 40 DEEB C=CCn1c(S[C@@H]2C[C@@H](C)OC2=O)nc2ccsc2c1=O 26085965 DJSSQEPQJDEPLR-PSASIEDQSA-N 322.411 2.440 30 40 DEEB CCCCN/C(=N\C)NCc1ccc(N2CCOCC2)c(F)c1 73003270 GSXLGHSSCHKCBF-UHFFFAOYSA-N 322.428 2.127 30 40 DEEB COc1ccccc1/C(N)=N/OCc1cccc([N+](=O)[O-])c1 50511864 TXWWSTWHEMDUFN-UHFFFAOYSA-N 301.302 2.441 30 40 DEEB COCCCNC(=O)[C@H](C#N)C(=O)c1cc2ccccc2s1 103502845 PLGJAVLZUAISPY-GFCCVEGCSA-N 316.382 2.376 30 40 DEEB Cn1/c(=N/N=C/c2ccc(O)c(O)c2O)sc2ccccc21 12586324 UNFYXQAJRRJSPX-RJMSOGDHSA-N 315.354 2.291 30 40 DEEB CCSCCC(=O)[C@H](C#N)C(=O)NCc1ccc(C)cc1 102752356 ZOWMCDRFPRLBAQ-AWEZNQCLSA-N 304.415 2.463 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=CC[C@H]23)cc1 38377222 VEXUGYTVJLHPRF-YGECLUPKSA-N 306.387 2.316 30 40 DEEB C[C@H]1CN(C2CCN(c3cccc(F)c3C#N)CC2)CCO1 69442775 GJWKRVNHRFBCDP-ZDUSSCGKSA-N 303.381 2.387 30 40 DEEB CC(C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 65591431 YCPAPZWTXSYDFE-CYBMUJFWSA-N 303.387 2.054 30 40 DEEB N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)C2CCC2)cc1 65610381 ONCRXUSWPVTVHC-CQSZACIVSA-N 315.398 2.198 30 40 DEEB C[C@H]1Cc2ccccc2N1C(=O)CNC(=O)c1ccc(C#N)cc1 97379204 JKVSLQRXFXJQSR-ZDUSSCGKSA-N 319.364 2.266 30 40 DEEB C=CCN1CCC(NC(=O)COc2ccc(C)c(C)c2)CC1 96182299 GRZMNDLQOXUHMP-UHFFFAOYSA-N 302.418 2.449 30 40 DEEB C=CCN1C[C@@H]2CN(CC3CC3)CCC[C@]2(C(=O)OCC)C1 96055986 ZIPPSQFAIVUBMG-WMZOPIPTSA-N 306.450 2.160 30 40 DEEB Cc1n[nH]c(C)c1[C@@H]1COCCN1C(=O)c1sccc1C#N 95980292 YUDNWHCYRHUYNB-LBPRGKRZSA-N 316.386 2.173 30 40 DEEB CSC[C@@H]1CCN(S(=O)(=O)c2cccc(F)c2C#N)C1 96428192 NCWLYTSGKNVKLF-SNVBAGLBSA-N 314.407 2.071 30 40 DEEB C#CCN1C[C@H](C)[C@](O)(P(=O)(OCC)OCC)C[C@H]1C 20677069 YQHKTBCGKFOUQO-BFHYXJOUSA-N 303.339 2.305 30 40 DEEB C=C1C(=O)O[C@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@@H]12 4983284 DPSCQKGSAHTWSP-XWHFCWOESA-N 306.358 2.351 30 40 DEEB Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)s1 7385309 QSYMJNHRDWYHKQ-UHFFFAOYSA-N 301.371 2.293 30 40 DEEB C#CCOc1ccccc1CNC1CCN(C(=O)C2CC2)CC1 42209477 TWCFJQKXCXYZPJ-UHFFFAOYSA-N 312.413 2.189 30 40 DEEB Cc1ccc(N2CCC[C@H](N(C)c3ccc(C#N)cn3)C2)nn1 69809279 JRVVJBLBANHALF-HNNXBMFYSA-N 308.389 2.157 30 40 DEEB CO/N=C/Nc1nc2nccc(/C=C/c3ccc(F)cc3)n2n1 5320054 MLJQHOFRYNPVBR-QPJJXVBHSA-N 312.308 2.435 30 40 DEEB N#Cc1ccc(OCC(=O)NCCOc2ccccc2F)cc1 6508205 LYEZMJCQPAJTPV-UHFFFAOYSA-N 314.316 2.271 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C/[C@H](OC(C)=O)[C@H]12 66124121 JJMLQAVFDJXJAL-MBUKNABRSA-N 306.358 2.304 30 40 DEEB Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)N[C@@H](C)CC#N)c1 96500060 VPNVPPKNJVMYAT-QMMMGPOBSA-N 317.754 2.137 30 40 DEEB N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)cn1 195539275 RJZSRDZBPSAUAN-RTBURBONSA-N 320.396 2.043 30 40 DEEB C[C@@H]1CCN(c2nccnc2C#N)CCN1Cc1ccccc1 96429855 JEFUWMBAPDRELD-OAHLLOKOSA-N 307.401 2.449 30 40 DEEB Cn1c(N)c(Br)c(-c2ccc(F)cc2)c(C#N)c1=O 2646164 ADQPDQYZTDSRTN-UHFFFAOYSA-N 322.137 2.408 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1cccc(O)c1 12349021 UTGLZCSOKFFZOI-AWEZNQCLSA-N 311.345 2.037 30 40 DEEB Cn1cnnc1[C@H]1CCCN(C(=O)CCc2ccc(C#N)cc2)C1 44934808 NLYPOQOOMJSNMN-INIZCTEOSA-N 323.400 2.026 30 40 DEEB COCC(=O)Nc1ccc(NC(=O)c2cccc(C#N)c2)cc1 13023930 HTINWWOJGSPMJB-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB CO/N=C/c1c(NCc2ccccc2)nc2ccccn2c1=O 19898846 TVAHAAGBLBSYCH-XDHOZWIPSA-N 308.341 2.287 30 40 DEEB O=S(=O)(/N=C(\O)c1ccsc1)N1CCc2ccccc21 71859323 VWYNGWUXEQBRTK-UHFFFAOYSA-N 308.384 2.360 30 40 DEEB N#Cc1ccc(N2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)cn1 97227889 RJZSRDZBPSAUAN-RBUKOAKNSA-N 320.396 2.043 30 40 DEEB COc1cc2c(cc1CNC(=O)c1cc(C#N)c[nH]1)O[C@@H](C)C2 95430846 ALBFOSVDKCWPSC-JTQLQIEISA-N 311.341 2.148 30 40 DEEB Cc1occc1/C(O)=N/S(=O)(=O)c1ccc(F)c(C#N)c1 66736477 TWWHLSGIKLCFKR-UHFFFAOYSA-N 308.290 2.292 30 40 DEEB CC/N=C(/NCCc1cccc(F)c1)NC[C@@H](O)c1ccco1 95959956 YFTGHPKOVYNALT-OAHLLOKOSA-N 319.380 2.250 30 40 DEEB C=CCN1CC[C@H]2OCC[C@@]2(C(=O)NCc2cccs2)C1 97953360 FEMQKDIMBYLKHF-GDBMZVCRSA-N 306.431 2.031 30 40 DEEB CN(c1nccs1)S(=O)(=O)c1ccc(C#N)cc1Cl 97079939 DKGLLSYZRGWGLY-UHFFFAOYSA-N 313.791 2.493 30 40 DEEB Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1ccc(C#N)cc1 25118162 SQQPLWSYIHLCDR-UHFFFAOYSA-N 310.401 2.500 30 40 DEEB C/C(=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1)OCC(C)C 104065675 QKNJXTDYZZEYRG-RAXLEYEMSA-N 300.336 2.375 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCC[C@H](n3cccn3)C2)cc1 65609506 GGSRCHHSCIUONJ-INIZCTEOSA-N 324.384 2.192 30 40 DEEB Cn1cc(C(=O)OCC2(C#N)CCOCC2)c(C(C)(C)C)n1 97056573 ZHWVBAXXJMRZTN-UHFFFAOYSA-N 305.378 2.195 30 40 DEEB N#Cc1ccccc1NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-] 97034304 VKWBBULYUAEGMA-UHFFFAOYSA-N 321.289 2.406 30 40 DEEB CC(C)OC(=O)c1ccn(Cc2cc(F)ccc2C#N)c(=O)c1 97115316 KVRWDVZGNAFVRZ-UHFFFAOYSA-N 314.316 2.473 30 40 DEEB C/C(=N\OCC(=O)NC1CCCC1)c1ccc2c(c1)CCO2 98055586 KVXIXZPLPMLYKK-XDHOZWIPSA-N 302.374 2.421 30 40 DEEB CCOCn1nc(C)c(C[C@@H](C)C(=O)N[C@H](CC)CC#N)c1C 521396342 OMDXFDULVJYWIJ-IUODEOHRSA-N 320.437 2.481 30 40 DEEB CS(=O)(=O)/N=C(O)/C=C/c1csc(Br)c1 96408006 DFPGDSURCABJQJ-NSCUHMNNSA-N 310.194 2.440 30 40 DEEB S=C(N/N=C/c1ccc(Cl)cc1)N[C@H]1CN2CCC1CC2 1657179 UFZSEFGPZSHKEC-VEJKBTLKSA-N 322.865 2.232 30 40 DEEB COC(=O)[C@H](NC[C@@H]1Cc2ccccc2O1)c1cccc(C#N)c1 83030131 IPWCLJXYCTUCPE-FUHWJXTLSA-N 322.364 2.366 30 40 DEEB C[C@]1(c2ccc(Br)cc2)CC(=O)N(CCC#N)C1=O 58377441 MQERQQAMELXEAX-CQSZACIVSA-N 321.174 2.379 30 40 DEEB CN1CCCSCCSCCCN(CCC#N)CC1 68604431 WOWABSUZFYHFEO-UHFFFAOYSA-N 301.525 2.394 30 40 DEEB CC(C)(C)c1ccc(S(=O)(=O)Nc2n[nH]cc2C#N)s1 91052389 JZXHQELTJQAGQO-UHFFFAOYSA-N 310.404 2.441 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 71825490 FZUPAIRFKLTQMK-RRQGHBQHSA-N 314.385 2.496 30 40 DEEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)CC 217427298 XRHFNPTZNRZFGR-SNVBAGLBSA-N 312.391 2.060 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1c[nH]c2ccccc12 7735909 QUVNIRGERHMILC-KRWDZBQOSA-N 313.357 2.379 30 40 DEEB C=C(Br)CN(C)C1CCN(C[C@@H]2CCOC2)CC1 95431996 IHAHZFYABJQOSV-ZDUSSCGKSA-N 317.271 2.328 30 40 DEEB C=CCO[C@@H]1CN(C(=O)c2ccccc2F)[C@@H]2CCCO[C@H]12 96042366 LDSVZVWVYCJNRC-OAGGEKHMSA-N 305.349 2.400 30 40 DEEB Cc1[nH]c2ccccc2c1/C=N/N1c2nonc2Nc2nonc21 5378263 ZLDXCXHRNJNESS-GIDUJCDVSA-N 322.288 2.472 30 40 DEEB Cc1ccc(S(=O)(=O)NC(=O)O/N=C/c2ccco2)cc1 1579912 KUBIGDNNBOKFGY-NTEUORMPSA-N 308.315 2.037 30 40 DEEB COC(=O)/C=C1/S/C(=N\c2ccc(F)c(F)c2)N(C)C1=O 4682462 XZYAQILCUXOKTJ-OUYFPJISSA-N 312.297 2.214 30 40 DEEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@H]1c1ccccc1Cl 8564750 VZMOBAQPVTUPCY-ZDUSSCGKSA-N 323.732 2.099 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 100229109 ODCVGMSMXQKDGK-MVBTWDJNSA-N 310.328 2.213 30 40 DEEB Cc1oc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C 8335006 CCANWSDJYPZZCE-UHFFFAOYSA-N 318.354 2.181 30 40 DEEB N#CCCN(Cc1ccccn1)C(=O)COc1ccccc1C#N 69776277 PZAALRCYJDCAID-UHFFFAOYSA-N 320.352 2.275 30 40 DEEB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 4472410 DNUBBFXJLQHTLH-SZUMLMDFSA-N 316.338 2.156 30 40 DEEB N#Cc1ccc(N2CCC[C@H](C(=O)NCC3CC3)C2)c(F)c1 65564940 MOGYRNNDSYMSHJ-AWEZNQCLSA-N 301.365 2.440 30 40 DEEB CCOC(=O)c1ccc(/C=N/n2c(S)nnc2CC)cc1 408866662 HRJZYYHVNPRKOQ-OQLLNIDSSA-N 304.375 2.188 30 40 DEEB CCN1CCN(c2c(N)cc(C#N)n2Cc2ccc(C)cc2)CC1 225869839 ZIBYRTNZHMJHSB-UHFFFAOYSA-N 323.444 2.441 30 40 DEEB Cc1cc(N2CCC(N(C)c3ccc(C#N)nc3)CC2)nc(C)n1 195575193 MNXWXICFZKIVRT-UHFFFAOYSA-N 322.416 2.465 30 40 DEEB N#Cc1c[nH]c(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c1 97212825 UVLLBNITUPFSKA-CQSZACIVSA-N 323.274 2.066 30 40 DEEB CCN(CC)C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 97235753 ZBGAZVNMFAUMNV-MRXNPFEDSA-N 300.406 2.331 30 40 DEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]1C=O 242718256 XHHRRKXICWQSCH-QJPTWQEYSA-N 317.204 2.165 30 40 DEEB CC(C)C(=O)N(C)Cc1ccc(C(=O)NC(C)(C)C#N)cc1 78874957 ODZXEIWDHSJQRP-UHFFFAOYSA-N 301.390 2.333 30 40 DEEB CC(C)CCC(=O)NCC(=O)OCc1cc(C#N)ccc1F 57916169 DJCTVNVPKGIGAC-UHFFFAOYSA-N 306.337 2.293 30 40 DEEB C[C@](C#N)(NC(=O)COc1ccc2c(c1)CCCC2=O)C1CC1 58332654 DHBLOMVNKOLFEY-GOSISDBHSA-N 312.369 2.393 30 40 DEEB COc1ccc2c(c1)OC[C@H](C(=O)NCC#Cc1ccccc1)C2 58357662 GWLQSLNUIJDAEO-QGZVFWFLSA-N 321.376 2.414 30 40 DEEB CN1C[C@H](Nc2ccc(Br)cc2C#N)CCC1=O 96008473 SSAMBOUSODGFPB-LLVKDONJSA-N 308.179 2.353 30 40 DEEB N#Cc1cccc(OCCN2CCCC[C@@H]2Cn2cncn2)c1 71876402 ADJQARSCDMRQHO-MRXNPFEDSA-N 311.389 2.083 30 40 DEEB N#C[C@@H]1CCCC[C@@H]1OC(=O)C1CCN(c2cnccn2)CC1 76094472 SMSQWZBJALXZCX-GJZGRUSLSA-N 314.389 2.319 30 40 DEEB N#CC1(NC(=O)Cc2ccc([N+](=O)[O-])cc2Br)CC1 84351023 FCLYQXPTFITFMZ-UHFFFAOYSA-N 324.134 2.072 30 40 DEEB CC(=O)c1c(C)[nH]c(C(=O)Cn2ccc(C)c(C#N)c2=O)c1C 97375719 GHYIKBVPSIVIGU-UHFFFAOYSA-N 311.341 2.059 30 40 DEEB COc1ccc(/C=C2\CC[C@H](CN3CCOCC3)C2=O)cc1 31840303 YHJFMYKYQWCQPY-ASNKMWSDSA-N 301.386 2.390 30 40 DEEB CC(C)N1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1 96208950 OPOBXRNEWXNLNC-OAHLLOKOSA-N 311.389 2.069 30 40 DEEB N#Cc1ccc(C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)cc1 240122665 WGFQKBNWDMRTRS-WKILWMFISA-N 322.368 2.468 30 40 DEEB CC(C)[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCS1 96428751 SFPBCVRSLQSUSG-AWEZNQCLSA-N 310.444 2.320 30 40 DEEB Oc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1O 7013401 DBRSYFDLMADFPR-LICLKQGHSA-N 301.371 2.096 30 40 DEEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(C(F)(F)F)cn1 40468547 NWIKTVPGMRLUDM-UHFFFAOYSA-N 324.310 2.346 30 40 DEEB CC(C)(C)OCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 58172238 TYRIHZQDPPUIMB-KRWDZBQOSA-N 315.373 2.140 30 40 DEEB C=CCNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 13002706 IQAMIWVBMWIZHO-UHFFFAOYSA-N 317.414 2.029 30 40 DEEB CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 65611601 BFWILFVYRPFNER-SMDDNHRTSA-N 317.414 2.444 30 40 DEEB N#Cc1ccc(SCc2n[nH]c(=O)[nH]2)cc1C(F)(F)F 96007253 VNDFXWXCIOSQAB-UHFFFAOYSA-N 300.265 2.281 30 40 DEEB N#Cc1cc(NC(=O)c2cccnc2)ccc1N1CCC(O)CC1 75180692 DRMLEYKCTQGOOG-UHFFFAOYSA-N 322.368 2.167 30 40 DEEB C/C(=C1\C=CC(=O)C(C(=O)O)=C1)c1ccc(O)c(C(=O)O)c1 36748824 GZUNJUHSRLTITI-NTMALXAHSA-N 300.266 2.014 30 40 DEEB OC[C@@]1(F)CCN(/C(O)=N/Cc2ccc3ncccc3c2)C1 328724857 YURDMFAFEMXDGV-MRXNPFEDSA-N 303.337 2.055 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)COC 225653381 TXKSIKKGENTXOR-MGPQQGTHSA-N 313.806 2.397 30 40 DEEB CCn1c(SCCCC#N)nc2cc(S(N)(=O)=O)ccc21 5083424 JDUXAPMIYJUXNY-UHFFFAOYSA-N 324.431 2.099 30 40 DEEB C=CCN1CCO[C@@H]2CN(Cc3cccc(OC)c3)CC[C@@H]2C1 2055729968 KGYUNXWFQXDJHA-IEBWSBKVSA-N 316.445 2.404 30 40 DEEB Cc1ccc(S(=O)(=O)NN=C2CCN(C(C)C)CC2)cc1 55075657 UXVIWWOKTKEENQ-UHFFFAOYSA-N 309.435 2.134 30 40 DEEB CN(Cc1ccccc1)c1ccccc1NCC(=O)NCC#N 72312473 NKBNUSVJZZUHSU-UHFFFAOYSA-N 308.385 2.375 30 40 DEEB COc1ccccc1[C@H](C#N)NC(=O)[C@H](C1CC1)N1CCCC1 97376430 NQILNFRBLHGBNC-RDJZCZTQSA-N 313.401 2.250 30 40 DEEB CNC(=S)NCCCNc1nc2ccc(C)cc2cc1C#N 35313087 IBEFGHCFEOEIOB-UHFFFAOYSA-N 313.430 2.311 30 40 DEEB Cc1noc([C@@H]2CCCN(C(=O)NCC#Cc3ccccc3)C2)n1 58221641 WCSMMCDMLLLZIO-MRXNPFEDSA-N 324.384 2.319 30 40 DEEB CSCC[C@@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N 89895641 ICUHBJJIEGHAMH-SNVBAGLBSA-N 316.423 2.459 30 40 DEEB COc1ccc(/C=N/n2c(=S)[nH]nc(C(C)(C)C)c2=O)cc1 4134984 PEPWCEBEHKWMEV-CXUHLZMHSA-N 318.402 2.489 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 7057206 YQARIYPNZOKEGK-UHFFFAOYSA-N 315.354 2.317 30 40 DEEB Cc1cnn([C@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)c1 69707411 CJIQXERBGRDNQX-HNNXBMFYSA-N 309.373 2.244 30 40 DEEB COc1ccc(OC)c(CN2CCN([C@H](C)CC#N)CC2)c1 53603283 DGKPRWRXMODOGE-CQSZACIVSA-N 303.406 2.124 30 40 DEEB C[C@@H](OCC1CC1)/C(O)=N/S(=O)(=O)c1cc(F)ccc1F 58291093 GLYZPQQYPFPAEX-MRVPVSSYSA-N 319.329 2.425 30 40 DEEB N#Cc1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)cc1 13362409 DLNMLFVYDSSDTP-UHFFFAOYSA-N 320.301 2.196 30 40 DEEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cccnc2)cc1 7586260 ATCOJFWZWDWNDM-BJMVGYQFSA-N 310.353 2.445 30 40 DEEB C=CCCOCCNC(=O)Cc1c[nH]c2ccc(OC)cc12 89467054 LPTKLDSPAJVAPQ-UHFFFAOYSA-N 302.374 2.428 30 40 DEEB C=CCN1CCC(NC(=O)c2ccn(C3CCCC3)n2)CC1 96182309 CZABVVISDRYHCG-UHFFFAOYSA-N 302.422 2.378 30 40 DEEB N#Cc1ccc(C(=O)NCc2ccnc(-n3cccn3)c2)cc1 40510762 OWDQTYWFYXUNLW-UHFFFAOYSA-N 303.325 2.069 30 40 DEEB CC(C)N(CCC#N)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 20764027 YYSVXOUFHYNPGW-UHFFFAOYSA-N 304.306 2.084 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)nc2)c1 3245608 YSNHNZHDTBIZFH-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB C[C@H]1CCN(C(=O)Cn2cnc(C#N)n2)c2ccccc2S1 12788535 UXSOYBCLZQBNPT-NSHDSACASA-N 313.386 2.067 30 40 DEEB COC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 8131964 GNNCRHZGEZILHZ-UHFFFAOYSA-N 316.338 2.146 30 40 DEEB Cc1noc([C@@H](C)N2CCN(Cc3cccc(C#N)c3)CC2)n1 69370340 CJNXBJJVKOJNBP-CYBMUJFWSA-N 311.389 2.129 30 40 DEEB COCC/N=C(\S)N/N=C(\C)CCc1ccc2c(c1)OCO2 13687075 DEVIHGRDRYFCPT-GZTJUZNOSA-N 323.418 2.246 30 40 DEEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccc(O)cc1O 4826973 MDSABNYVXIMYKD-UFWORHAWSA-N 320.308 2.171 30 40 DEEB C=CCNC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 71798632 XELGCDSQDYRUPY-UHFFFAOYSA-N 320.368 2.307 30 40 DEEB N#Cc1ccc(CN2CCN(Cc3nnc(C4CC4)o3)CC2)cc1 71824657 HBFNNXSHQMFPNY-UHFFFAOYSA-N 323.400 2.136 30 40 DEEB CCOCCCN/C(N)=N/Cc1cccc(Br)c1 75127880 VTCMLJNKFOCZCN-UHFFFAOYSA-N 314.227 2.280 30 40 DEEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccc(Br)cc1 218211214 XHHRRKXICWQSCH-WOPDTQHZSA-N 317.204 2.165 30 40 DEEB C=CCN(c1ccc(C(=O)N[C@H](C)C(C)C)cc1)S(C)(=O)=O 260902581 SOSAMVITDUJFLL-CYBMUJFWSA-N 324.446 2.413 30 40 DEEB N#CCN(CC#N)C(=O)c1cnc(Cc2ccc(F)cc2)s1 69456464 UJFMMUHOOVBDBE-UHFFFAOYSA-N 314.345 2.362 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C2/NCc3ccccc3N2)cc1 6276022 UFPOJTDWDIUKIL-UHFFFAOYSA-N 301.371 2.255 30 40 DEEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccncc2)c1C 6418234 YPILQYABRWQKLB-VCHYOVAHSA-N 301.419 2.307 30 40 DEEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Cl)cc1Cl 21914426 MMZQZBQIIVSREG-MRVPVSSYSA-N 324.171 2.334 30 40 DEEB C=CCN(CC=C)[C@@H](CNc1c([N+](=O)[O-])ncn1C)C(C)C 12823314 UNTMWRXYAVCLES-ZDUSSCGKSA-N 307.398 2.439 30 40 DEEB COc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 3474536 RYXPDJYUMHQXLL-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB Cc1ccccc1[C@H]1CN(S(=O)(=O)CCCC#N)[C@@H](C)CO1 110625946 CUKUVWVFJGGUMB-GOEBONIOSA-N 322.430 2.390 30 40 DEEB O=S1(=O)CC[C@@H](/N=C/c2ccc(Br)cc2)C1 8766903 ADDGLWDXLIDNBY-ZTFCMROMSA-N 302.193 2.055 30 40 DEEB C=CCO[C@H](C)C(=O)N[C@@]1(C(=O)OCC)CCc2ccccc21 70988941 JCEMPFOKUFHFOY-ACJLOTCBSA-N 317.385 2.099 30 40 DEEB CCc1nc2n(n1)C[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)CC2 97144818 DRIKUFRDXDHKQS-LBPRGKRZSA-N 312.333 2.047 30 40 DEEB C=CCn1c(C)cc(C(=O)COC(=O)c2cc[nH]c(=O)c2)c1C 89575746 DWZMOSFCKFGABI-UHFFFAOYSA-N 314.341 2.019 30 40 DEEB CC[C@H]1Oc2ccc(/C(C)=N\O)cc2N(CCCN(C)C)C1=O 61997436 BKHYUFSMBAEXBQ-PWDRBQJJSA-N 319.405 2.341 30 40 DEEB Cc1csc(=O)n1CCC(=O)N[C@H](C)c1ccc(C#N)cc1 31433988 VJUFXJWQRQSXRX-GFCCVEGCSA-N 315.398 2.357 30 40 DEEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)COC[C@@H]1CCCO1 79092050 MRJHZLDSPPWTHN-KRWDZBQOSA-N 316.401 2.491 30 40 DEEB C=CCNC(=O)c1nc(-c2nc(-c3ccccn3)no2)cs1 62007392 IYCHFKQTCANBKU-UHFFFAOYSA-N 313.342 2.171 30 40 DEEB N#Cc1ccc(F)c(CN2Cc3ccccc3C[C@H]2C(N)=O)c1 36023407 DABSBXHGJXNVEX-KRWDZBQOSA-N 309.344 2.110 30 40 DEEB COc1cccc(CC(=O)OCC(=O)Nc2cccc(C#N)c2)c1 3240437 LFBYOLHSRWSSTN-UHFFFAOYSA-N 324.336 2.291 30 40 DEEB C=CCn1c(CCNC(=O)c2ccc(OC)cc2)n[nH]c1=S 4520758 OPWFQVPKUSISNS-UHFFFAOYSA-N 318.402 2.108 30 40 DEEB C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCC(F)CC1)C2 67921238 RACWNYXRFIRZDX-GFCCVEGCSA-N 307.369 2.059 30 40 DEEB CN(Cc1cccc(C#N)c1)c1ncnc2c1cnn2CCC#N 97199922 LLOVNMJKPTVJLP-UHFFFAOYSA-N 317.356 2.248 30 40 DEEB O=C(/N=C1\NCCS1)[C@@H]1CC(c2ccc(Cl)s2)=NO1 77530038 JQGPDUSBFCHAPV-ZETCQYMHSA-N 315.807 2.114 30 40 DEEB Cc1ccc([C@@](C)(O)CNC(=O)NCc2cccc(C#N)c2)o1 78940414 VGFITFMMSKTUHM-KRWDZBQOSA-N 313.357 2.167 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1 36201088 SXPRPUGIRHGGHA-MKMNVTDBSA-N 303.234 2.050 30 40 DEEB Cc1noc(C)c1CN1CC[C@H](NC(=O)c2ccc(C#N)cc2)C1 98211980 ODUSMFCOBUCDBZ-INIZCTEOSA-N 324.384 2.167 30 40 DEEB CN/C(=N/CCOc1ccc(Cl)cn1)NCc1ccco1 97227967 VNTYGFZKZYHWTB-UHFFFAOYSA-N 308.769 2.072 30 40 DEEB CCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1 25093993 ZGAZZELEYMSYRF-UHFFFAOYSA-N 310.357 2.071 30 40 DEEB CCCCCCCCOC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 100747792 AOSOBSCIVUXRGI-CQSZACIVSA-N 319.467 2.009 30 40 DEEB Cc1cc(C)c(C#N)c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)n1 5643437 PQBLWZIUTKQTDR-STQMWFEESA-N 319.430 2.298 30 40 DEEB C=CCN(Cc1cc(F)ccc1OC)[C@@H]1CCS(=O)(=O)C1 66560069 AKEDMVDORCBADH-CQSZACIVSA-N 313.394 2.009 30 40 DEEB CC1(C)C/C(=N/N=C/c2ccccc2O)c2cc(=O)[nH]nc2C1 4815630 HVJRGYVZPDLDLA-DBUPELKSSA-N 310.357 2.271 30 40 DEEB Cc1c(N(C)Cc2nnc3ccccn23)cc(C#N)cc1[N+](=O)[O-] 71904166 QHXCLUHSOBYRRF-UHFFFAOYSA-N 322.328 2.454 30 40 DEEB CC[C@H](C#N)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 97141886 QIQYELPGHXFPND-CQSZACIVSA-N 301.390 2.132 30 40 DEEB N#CC1CCN(C(=O)Nc2cccc(OCC(F)F)n2)CC1 97143260 BBOOCPONCVJZPI-UHFFFAOYSA-N 310.304 2.493 30 40 DEEB Cn1nc(Br)c2c(N[C@@H]3CCC[C@@H]3C#N)ncnc21 72312143 JOPACJMRMIPNCG-HTQZYQBOSA-N 321.182 2.230 30 40 DEEB Cc1c(C(=O)N2CCSC[C@H]2C#N)cnn1-c1ccccc1 95985599 ZBZOAXJHTTVKEX-CQSZACIVSA-N 312.398 2.262 30 40 DEEB Cc1ccc(S(=O)(=O)NC2(C#N)CC2)cc1Br 89643120 JSYZWRSFLWUXPY-UHFFFAOYSA-N 315.192 2.092 30 40 DEEB Cn1ncc2c1CCCN(c1cccc(-n3cccn3)c1C#N)C2 516877727 KUOXSHBIMAZQDF-UHFFFAOYSA-N 318.384 2.430 30 40 DEEB C=C(Br)CNC(=O)/C=C/c1ccc(OC)c(O)c1 133625248 SKSCTOAYDJUKJR-GQCTYLIASA-N 312.163 2.439 30 40 DEEB O=C1C(=NO)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 5603862 YHKFSNOYHDJWAQ-UHFFFAOYSA-N 309.281 2.017 30 40 DEEB Cc1cc(C)nc(/N=C(/N)Nc2ccc(F)c([N+](=O)[O-])c2)n1 13151568 KNCFZJBYLYBNFY-UHFFFAOYSA-N 304.285 2.199 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(CC3CCOCC3)C2)c1 1776001261 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N#C[C@H]1C(=O)N=C(N2CCc3ccccc32)NC12CCCCC2 9096612 WUIGEFCKYPAWFX-AWEZNQCLSA-N 308.385 2.378 30 40 DEEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@H](CSC)C1 83207543 QYVCJTWLVULNCC-DZGCQCFKSA-N 304.415 2.457 30 40 DEEB C[C@@H]1CCCc2sc(NC(=O)CN3CCOCC3)c(C#N)c21 19796997 FAQJPPJALATCPL-LLVKDONJSA-N 319.430 2.330 30 40 DEEB Cc1nc(-c2nc[nH]n2)sc1C(=O)O[C@H]1CCCC[C@H]1C#N 96409088 YXHBIZVEGITGBL-UWVGGRQHSA-N 317.374 2.476 30 40 DEEB Cc1cc(C)c(C#N)c(N2CCC[C@H](CN3CCOCC3)C2)n1 96429491 VAVJZOUJABTUKB-MRXNPFEDSA-N 314.433 2.119 30 40 DEEB N#Cc1cccc(C(=O)N2CCC(Nc3cccnn3)CC2)c1 71860393 AKVZHIQPNFAPHI-UHFFFAOYSA-N 307.357 2.065 30 40 DEEB Cn1cc([C@@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2ccc(F)cc2)cn1 71859266 NUOIWPJHSAFGIR-STQMWFEESA-N 323.349 2.008 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@@H]2CCC[C@@H]21 71825505 SHQODDRPWPRZKF-VBNZEHGJSA-N 300.358 2.105 30 40 DEEB CCCNc1ccc(C#N)cc1NS(=O)(=O)c1cn[nH]c1C 78899991 NTSBJAWKCFJLSA-UHFFFAOYSA-N 319.390 2.213 30 40 DEEB N#C[C@@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 98071620 HTNRLIBJOFXXPT-LBPRGKRZSA-N 306.281 2.487 30 40 DEEB CCc1nccn1-c1nc(B2OC(C)(C)C(C)(C)O2)cs1 199487482 HDHZKVDIKGZLPP-UHFFFAOYSA-N 305.212 2.190 30 40 DEEB C=CCN1CCN(C(=O)c2ccncc2)Cc2ccc(C)nc21 96199057 BDZAIFFGXYICJB-UHFFFAOYSA-N 308.385 2.433 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1 69930011 FZJFKCJMGIKDHI-GDBMZVCRSA-N 324.384 2.386 30 40 DEEB NC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2C(=O)O)o1 6220159 OXBAOCOKMGBZIY-OMCISZLKSA-N 323.761 2.465 30 40 DEEB C=CCOc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1OC 207048193 ADXLJUQSBOTAIN-XFXZXTDPSA-N 318.398 2.338 30 40 DEEB C=C[C@@H](O)C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1 1565504689 PPXVDHMYULZYKY-GFCCVEGCSA-N 313.394 2.114 30 40 DEEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1OC 5141364 DFGMYCMHZDHNJU-LZYBPNLTSA-N 302.290 2.453 30 40 DEEB N#Cc1ccccc1COC(=O)c1ccc(N2CCOCC2)nc1 21590576 XLHWABDHLABVDG-UHFFFAOYSA-N 323.352 2.147 30 40 DEEB C[N+]1(CCC(/C=C\c2ccc([N+](=O)[O-])cc2)=N/O)CCOCC1 8652748 MKMUOWGECKJGMQ-ZIJYIFIKSA-O 320.369 2.305 30 40 DEEB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C(C)(C)C#N)c1C 32937581 JXWDXMCLXOWDIJ-UHFFFAOYSA-N 323.418 2.042 30 40 DEEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]([N+](=O)[O-])O2 100929289 BPRFNHWBTAOYBS-JSGCOSHPSA-N 304.258 2.319 30 40 DEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(O)c1 9262304 GZAMEGWUBRBKCZ-IUODEOHRSA-N 304.309 2.423 30 40 DEEB O=S(=O)(/N=C(\O)c1cc(C2CC2)n[nH]1)c1ccccc1F 48592666 HFANCIUNIXQQLP-UHFFFAOYSA-N 309.322 2.120 30 40 DEEB C=CCN1CCN(C(=O)[C@H](C)Oc2ccccc2Cl)CC1 13321029 HWJIUFPBXAZUQG-ZDUSSCGKSA-N 308.809 2.438 30 40 DEEB N=C1NN(C(=O)c2ccccc2)C(=N)/C1=N\Nc1ccc(F)cc1 6060855 OSBQVIRLDDGZJM-XVMMMKGPSA-N 324.319 2.209 30 40 DEEB CC[C@@H]1CCCC[C@@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65595100 TXLQQPQTIDSHOQ-YPMHNXCESA-N 318.425 2.064 30 40 DEEB COc1ccc(CCCC(=O)NC2(C#N)CCOCC2)cc1F 84604215 QHQHSLXPSFBEKD-UHFFFAOYSA-N 320.364 2.346 30 40 DEEB C=CCNc1ncc(C(=O)NC[C@H](C)Cn2cccn2)s1 79110282 YJYTZKVPJJGLSJ-NSHDSACASA-N 305.407 2.004 30 40 DEEB Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(Cl)cc2Cl)n1 18128691 ZIAUOHQKAVWXQM-UHFFFAOYSA-N 312.160 2.443 30 40 DEEB Cc1oc(NC(=O)[C@H](C)N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 25411687 UZMCPQMTNSEYQN-UMNHJUIQSA-N 305.378 2.204 30 40 DEEB CN1C(=O)c2cccc(NC(=O)c3ccc(C#N)cc3)c2C1=O 4263806 PWWDZGKLZJMPRS-UHFFFAOYSA-N 305.293 2.036 30 40 DEEB CC1(C)CC(=O)C(C(=O)/C=C/NCCc2ccccc2)C(=O)C1 100614715 RFMBAZVOLOQNBX-PKNBQFBNSA-N 313.397 2.476 30 40 DEEB CN(C)S(=O)(=O)c1cccc(COc2cccc(C#N)c2)c1 36776380 ZQAPLMNUEAQZDP-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB Cc1[nH]nc2c1[C@@H](c1ccccc1)c1c([nH]c(=O)c(C#N)c1N)O2 6694217 TUSQOBULSVVSFK-GFCCVEGCSA-N 319.324 2.146 30 40 DEEB O=C(C#Cc1ccccc1)NCCc1nnc(-c2ccccc2)o1 89821619 FNNJVMRFNZJISD-UHFFFAOYSA-N 317.348 2.447 30 40 DEEB C=CCNC(=S)N1CCN(c2ccc(C(C)=O)cc2)CC1 2809108 VKKHZTDKOZIUCO-UHFFFAOYSA-N 303.431 2.072 30 40 DEEB N#Cc1ccc(Sc2nnnn2CCc2cccs2)nc1 24748513 XYGTZDIZOUMEIV-UHFFFAOYSA-N 314.399 2.395 30 40 DEEB COC(=O)[C@H]1C(=O)/C(=C/NC2CCCCC2)C(=O)CC1(C)C 100551690 VSWHLCIQFSQUNV-IEZBTEQYSA-N 307.390 2.150 30 40 DEEB C#CCN1CCC(C(=O)NCc2nc(C(C)(C)C)cs2)CC1 69892602 NPSKXWWXLQOLCB-UHFFFAOYSA-N 319.474 2.402 30 40 DEEB CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 6596343 UDADIIACIUQSDV-YPMHNXCESA-N 319.430 2.079 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1 7376143 STMXVULKDWXIRY-UHFFFAOYSA-N 300.383 2.469 30 40 DEEB C=CCNC(=O)COC(=O)c1oc2ccc(OC)cc2c1C 7777347 SCJVTZUTKAKRPS-UHFFFAOYSA-N 303.314 2.209 30 40 DEEB N#C[C@]1(CO)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 242687265 UCXCVOVWRAUQCM-BBWFWOEESA-N 313.378 2.129 30 40 DEEB CCCCC(=O)NC1CCN(C(=O)c2ccc(C#N)cc2)CC1 48522346 WDQDYSQVCOOGNL-UHFFFAOYSA-N 313.401 2.469 30 40 DEEB CCCn1nnnc1/N=C(\O)c1ccc(Cl)c([N+](=O)[O-])c1 569542 QIQVTPOUTYGVFB-UHFFFAOYSA-N 310.701 2.281 30 40 DEEB C=CCn1c(SCC(=O)O)nnc1-c1ccccc1OC 19810551 JYIAQFDORQRTTR-UHFFFAOYSA-N 305.359 2.316 30 40 DEEB CCCS(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O 148363559 HROJPONSNMJGMP-UHFFFAOYSA-N 319.338 2.107 30 40 DEEB Cc1nc2ccccc2nc1Cn1nc(C)c(C)c(C#N)c1=O 40466400 GLUHMZCUWNRHEW-UHFFFAOYSA-N 305.341 2.032 30 40 DEEB O=C1N=C(C(F)(F)F)N=C(C(F)(F)F)[C@H]1[n+]1ccccc1 6567687 DMBZOABYVNKHIG-ZCFIWIBFSA-N 310.177 2.020 30 40 DEEB C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12 409304149 JESJUXKVZWFTPV-IATRGZMQSA-N 314.728 2.045 30 40 DEEB N#Cc1cccc(OCCCN2CCCC[C@@H]2CC(N)=O)c1 95418509 HIJRESUWPTWJMP-OAHLLOKOSA-N 301.390 2.057 30 40 DEEB N#Cc1ccc(OC[C@@H](O)Cn2ccc(C(F)(F)F)n2)cc1 95974731 YXEOQRXEUCYBSG-NSHDSACASA-N 311.263 2.213 30 40 DEEB COc1ccc([N+](=O)[O-])cc1[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 95963434 SRUXSZUWWBDKRR-SECBINFHSA-N 314.301 2.294 30 40 DEEB C[C@@H](NCC(=O)N(C)C1(C#N)CCCCC1)[C@@H](C)n1cccn1 89598334 DKLZQEBRLGVHOS-HUUCEWRRSA-N 317.437 2.107 30 40 DEEB CC(=O)C[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 55243460 JHQIZBXNUJVHRC-QZTJIDSGSA-N 300.402 2.342 30 40 DEEB biogenic Cc1cc(F)ccc1C(=O)N(C)CCCc1n[nH]c(N)c1C#N 96492430 PVQBOCSQNSIDCZ-UHFFFAOYSA-N 315.352 2.016 30 40 DEEB C=CCN1C(=O)COC2(CCN(Cc3ccc(C)o3)CC2)[C@@H]1C 96062240 QWRNPPXKKLHUHQ-HNNXBMFYSA-N 318.417 2.356 30 40 DEEB CC(=O)Nc1ccc(C)cc1NCC(=O)N[C@@](C)(C#N)C(C)C 68962346 SUYYLNRNCFADHG-KRWDZBQOSA-N 316.405 2.420 30 40 DEEB C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 31163148 DDHXERAMOVJOAJ-SDNTUTLCSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CN(CCOc1ccccc1)S(=O)(=O)c1ccccc1C#N 7215149 GOFDUNRQUSNLCZ-UHFFFAOYSA-N 316.382 2.258 30 40 DEEB O=C1N[C@H](c2ccccc2)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1=O 102798681 KJXVTACANCUNQN-JNINTMOKSA-N 324.292 2.304 30 40 DEEB CC(C)[C@H](C)NC(=O)C1CCN(c2ncccc2C#N)CC1 58180060 IFDGGSWKZWILDR-ZDUSSCGKSA-N 300.406 2.330 30 40 DEEB C=CCn1c(S)nc2nc3c(cc2c1=O)COC(C)(C)C3 18285747 YOBFUPULNWITEV-UHFFFAOYSA-N 303.387 2.118 30 40 DEEB N#Cc1ccc(S(=O)(=O)N(Cc2ccccn2)C2CC2)cc1 9157665 LFUOPBCTECTZHD-UHFFFAOYSA-N 313.382 2.307 30 40 DEEB N#Cc1cccc(S(=O)(=O)NCCOc2ccccc2F)c1 7215876 SFRHZYHSVNISLQ-UHFFFAOYSA-N 320.345 2.055 30 40 DEEB C[C@H](O/N=C(/N)Cc1ccccc1)C(=O)N1CCc2ccccc21 79862361 QQASCAPOCMBWSF-AWEZNQCLSA-N 323.396 2.496 30 40 DEEB Cc1[nH]nc(C(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)c1C 329021537 SWOJHGQHNFXINO-CZUORRHYSA-N 302.378 2.094 30 40 DEEB CC(C)CNC(=O)N1CCC[C@H](CC(=O)N(C)[C@H](C)CC#N)C1 96420778 MKCOFFITXLADGY-HUUCEWRRSA-N 322.453 2.215 30 40 DEEB CS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccc(F)cc1 95097900 NMDXLVMOJSGSJM-UHFFFAOYSA-N 308.359 2.452 30 40 DEEB CC(C)N1C(=O)/C(=N\N2C(=O)CSC2=S)c2ccccc21 3246153 DLYXSRBHKJNGRK-QINSGFPZSA-N 319.411 2.006 30 40 DEEB C[C@H](C#N)OC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 23885178 XLRIWSFWFYZBOF-LLVKDONJSA-N 319.338 2.322 30 40 DEEB C=CCn1c(S[C@H](C)C(N)=O)nc2sc(CC)cc2c1=O 3396111 SWFONVSPTOMTAS-MRVPVSSYSA-N 323.443 2.172 30 40 DEEB CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2C#N)CC1 63110840 HKLMFMWWXKLTRY-UHFFFAOYSA-N 315.373 2.428 30 40 DEEB in-vitro O=C(O)COc1ccccc1/C=N/Nc1cccc(C(=O)O)c1 13336938 ZTSZOOALRLYMCN-RQZCQDPDSA-N 314.297 2.294 30 40 DEEB N#CCNC(=O)CN1CCSC[C@H]1c1ccc(Cl)cc1 96407695 AZXOOEUCMHDUMD-ZDUSSCGKSA-N 309.822 2.070 30 40 DEEB C[C@@H](CC#N)N1CCN(c2ccc(Br)cn2)CC1 47266135 OPDXIBBZRWJCDP-NSHDSACASA-N 309.211 2.268 30 40 DEEB Cc1ccc(S(=O)(=O)NC[C@@H](C)C#N)cc1Br 96451079 ARLUPFMDOTVPPR-QMMMGPOBSA-N 317.208 2.196 30 40 DEEB Cc1noc(C)c1CN1CCN(Cc2cccc(C#N)c2)CC1 57869680 SJMAURFFYCGYKC-UHFFFAOYSA-N 310.401 2.481 30 40 DEEB CCOC(=O)/C(=N/Nc1cccc(C)c1)C(=O)C(F)(F)F 2171737 RXXUZBDXCWVDIB-VCHYOVAHSA-N 302.252 2.457 30 40 DEEB CN(C)CCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N 528903 FEVLVEIWDADAKR-UHFFFAOYSA-N 301.306 2.095 30 40 DEEB C[C@@H](NC(=O)N1CCN(c2cccc(F)c2C#N)CC1)C1CC1 31105468 GRBGFWYWZSVOFB-GFCCVEGCSA-N 316.380 2.327 30 40 DEEB NC(=O)/N=C/c1cc(Cl)cc(I)c1O 101549857 UGWFUQLFEYZHMU-KGVSQERTSA-N 324.505 2.148 30 40 DEEB C=CCN(CC(=O)NCc1ccco1)Cc1cccc(C#N)c1 63300786 YCKLPIVJSOIOPH-UHFFFAOYSA-N 309.369 2.456 30 40 DEEB Cc1cccc(OC2CCN(C(=O)c3ccc(C#N)cn3)CC2)n1 97046258 BZOIBZUOEHZLCD-UHFFFAOYSA-N 322.368 2.340 30 40 DEEB Cc1nc(C)n([C@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1 72235469 IOAIJBNYKSUNRK-KRWDZBQOSA-N 323.400 2.438 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)CCCc1ccc(OC)cc1Cl 78748051 DZWDCPQVOBUATB-LBPRGKRZSA-N 308.765 2.126 30 40 DEEB C[C@H]1CN(C[C@H](O)COc2cccc(Cl)c2C#N)C[C@@H](C)O1 95974939 MEOMGCSOTHHKJU-XQQFMLRXSA-N 324.808 2.061 30 40 DEEB C[C@@H](CC#N)N(C)C(=O)[C@@H](C)NC(=O)c1ccc(Cl)cc1 79047231 JIPZNVKNRYFMQB-WDEREUQCSA-N 307.781 2.219 30 40 DEEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1 40286730 GVVVDODGAYWHGF-OAHLLOKOSA-N 308.341 2.004 30 40 DEEB CN(C)C(=NCC1CCN(Cc2ccccc2)CC1)N(C)C 170910636 NXZYYLJDJABPRC-UHFFFAOYSA-N 302.466 2.378 30 40 DEEB C[C@@H]1CN(c2ccc(C#N)cn2)CCN1C[C@H](O)c1ccccc1 69738850 HFWSWSYULWDHEM-QAPCUYQASA-N 322.412 2.197 30 40 DEEB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C#N)cc1 7814827 DOGPXMRLRABALV-INIZCTEOSA-N 308.337 2.072 30 40 DEEB CCN1CCC[C@H]1CNCC(=O)Nc1cc(Cl)ccc1C#N 22038381 MXLNWCHCRQYJPM-AWEZNQCLSA-N 320.824 2.224 30 40 DEEB CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn(CC#N)c1=O 225965117 CZCFERZSSYTCEK-UHFFFAOYSA-N 317.732 2.264 30 40 DEEB C=CCC[C@@H](O)CN1CCCN(c2nc3ccccc3[nH]2)CC1 96473598 UBZXLCKUKJEGDY-OAHLLOKOSA-N 314.433 2.402 30 40 DEEB C=CCO[C@@H]1CN(C(=O)c2ccc(F)cc2)[C@@H]2CCCO[C@H]12 97953781 BVSLXGIQASGFAK-OAGGEKHMSA-N 305.349 2.400 30 40 DEEB C=C(Br)CN1CCN(C(=O)c2ccc(C)o2)CC1 69433694 BFKBGXVAKFFHTA-UHFFFAOYSA-N 313.195 2.254 30 40 DEEB N#Cc1cc(N2CCN(C[C@H]3CCCO3)CC2)nc2ccccc12 75094668 XQIDHZAJHGFGCU-MRXNPFEDSA-N 322.412 2.407 30 40 DEEB Cc1nnc2c(N3CCC(C#N)(c4ccccc4)CC3)nccn12 1888926093 WXCHZOOFSRQIDC-UHFFFAOYSA-N 318.384 2.495 30 40 DEEB C[C@@H]1CN(c2cccnc2C#N)CCN1Cc1ccncc1F 2086921312 QNICZDXUYCYXHZ-CYBMUJFWSA-N 311.364 2.198 30 40 DEEB Cc1c(CN2CCCC2)c(O)n(Cc2ccccc2)c(=O)c1C#N 19874529 IZZQMXIXPJKTOM-UHFFFAOYSA-N 323.396 2.378 30 40 DEEB CCCS(=O)(=O)c1nnc(/N=C(\O)c2cccs2)s1 27664577 DJSNUEJBYCFDPY-UHFFFAOYSA-N 317.417 2.420 30 40 DEEB N#Cc1cnn(C(=O)c2ccc(COCC(F)(F)F)cc2)c1N 58421788 GSNRQFAXRLJADL-UHFFFAOYSA-N 324.262 2.104 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cc(OC)c3c(c2)OCO3)C1=O 2386210 DGKKQLLFVXMXJI-KPKJPENVSA-N 317.322 2.093 30 40 DEEB N#Cc1ccc(OCCn2cnc3cc(F)ccc3c2=O)cc1 16543898 CPMIPCNBSAUICI-UHFFFAOYSA-N 309.300 2.486 30 40 DEEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccs1 13123233 PIUOXCUWALUUMR-LBPRGKRZSA-N 302.359 2.358 30 40 DEEB Cc1ccc(N2C[C@@H](C(=O)N(C)C3(C#N)CCC3)CC2=O)cc1 66336401 IIZPQHFKJGFNFE-AWEZNQCLSA-N 311.385 2.253 30 40 DEEB CC(C)(C)C(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1 71802013 SWKGDJNFEFUTFC-UHFFFAOYSA-N 303.381 2.388 30 40 DEEB N#Cc1nccnc1NC[C@@H](CO)Cc1ccccc1Cl 78513747 ZATQETXKCFOUMV-NSHDSACASA-N 302.765 2.265 30 40 DEEB CCOC(=O)/C(C)=N\Nc1ccc(OC)c2occc(=O)c12 33312306 WGFPNWUKCZWFFK-SXGWCWSVSA-N 304.302 2.153 30 40 DEEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC 31342709 MRQJAFVCQWRYMV-PXNMLYILSA-N 302.290 2.453 30 40 DEEB N#Cc1cccnc1N1CCCN(C(=O)C2=CCCCC2)CC1 195572655 PDSOYLPRQXROOJ-UHFFFAOYSA-N 310.401 2.492 30 40 DEEB C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)C(C)C 222983894 DZUGSMNIVGTNGL-AWEZNQCLSA-N 318.417 2.371 30 40 DEEB CC[C@@H](CC#N)NC(=O)Nc1cccc(N2CCOCC2)c1 97096708 QBCHLEXCSCYSRZ-ZDUSSCGKSA-N 302.378 2.337 30 40 DEEB C=CCc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1O 8108953 MNLZPNFJGBUWDK-VIZOYTHASA-N 322.411 2.324 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cccs2)C1 225482086 AZPHUWJMYHMKCT-LLVKDONJSA-N 314.370 2.093 30 40 DEEB COc1cc(C#N)ccc1OCc1nnnn1-c1ccccc1 17718805 LCVPRDWXPZJGRE-UHFFFAOYSA-N 307.313 2.122 30 40 DEEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(O)cc1 1439669 HIJSLNQTUKYYOH-CXUHLZMHSA-N 318.402 2.246 30 40 DEEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccncc1 104237940 QGCYCZQANJMGIB-JYRVWZFOSA-N 310.269 2.121 30 40 DEEB COC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F 100034214 AXJGVTDNUULIKN-UHFFFAOYSA-N 302.117 2.290 30 40 DEEB C[C@H](COc1ccccc1)C(=O)NCCNc1ncccc1C#N 89904079 XJYYDOFCVYSEKF-CQSZACIVSA-N 324.384 2.196 30 40 DEEB CC1=C2[C@@H](CCS2(=O)=O)C2=C(C1)C(=O)c1ccccc1C2=O 4025911 SVOXHSSEGDKACY-LBPRGKRZSA-N 314.362 2.475 30 40 DEEB biogenic CCOC(=O)c1nnsc1N/N=C/c1ccc(OC)cc1 4478133 MLGKMVKPIAKLMV-RIYZIHGNSA-N 306.347 2.169 30 40 DEEB Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)C(=O)NC1(C#N)CC1 96496225 GWBZREFQCKTGPS-MRVPVSSYSA-N 314.311 2.338 30 40 DEEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CC 222975250 SFRYPPKAOVDIJU-CYBMUJFWSA-N 304.390 2.125 30 40 DEEB C[C@@H](c1cccc(F)c1)N1CCN(c2ccc(C#N)nn2)CC1 91629063 UDTYEUVSORVTAX-ZDUSSCGKSA-N 311.364 2.371 30 40 DEEB CN(C)[C@@H](CNc1nc2c(cc1C#N)CCCC2)c1cnn(C)c1 95452072 HUHKEFXPRBRSMM-KRWDZBQOSA-N 324.432 2.280 30 40 DEEB CC(=O)/C(=N\Nc1cccc(O)c1)S(=O)(=O)c1ccccc1 5726015 ZCRNWFXHZHIFCV-BMRADRMJSA-N 318.354 2.181 30 40 DEEB CCOC(=O)C(=C/N=C(\S)Nc1ccccc1)C(=O)OCC 5499629 FCKWHZBYPKAORX-UHFFFAOYSA-N 322.386 2.394 30 40 DEEB Cc1ccc([C@@H](CNc2ncccc2C#N)N2CCOCC2)o1 40477328 HVOPZEUYMLJHQZ-OAHLLOKOSA-N 312.373 2.340 30 40 DEEB CCC[C@H](C)NC(=O)[C@H]1CCCN(c2ncccc2C#N)C1 50934030 FWJNBCCGOPGXKM-ZFWWWQNUSA-N 300.406 2.474 30 40 DEEB C[C@H]1CCCCN1[C@@H](C)CNS(=O)(=O)c1cccc(C#N)c1 32440977 STQGUWGLXYGXJY-KBPBESRZSA-N 321.446 2.099 30 40 DEEB N#Cc1cccnc1NCCNC(=O)CCc1ccccc1F 47253154 IGCFUQDVDVPDRD-UHFFFAOYSA-N 312.348 2.253 30 40 DEEB CC(C)NC1CCN([C@H](C)C(=O)Nc2ccccc2C#N)CC1 58429661 XZEJIFOKJXPWTG-CQSZACIVSA-N 314.433 2.348 30 40 DEEB N#Cc1cccc(N2CCC(CO)(Nc3ccccc3)CC2)n1 97229749 LIBYKBLDYMWTRR-UHFFFAOYSA-N 308.385 2.397 30 40 DEEB C#Cc1cccc(NC(=O)NCc2ccccc2OCCO)c1 76021400 GJXVASFZILNQHK-UHFFFAOYSA-N 310.353 2.361 30 40 DEEB CCc1nnc(N2CCC3(CC2)OC[C@@H](C)O3)c(C#N)c1CC 95412065 ZPIFLAUOMRFSAP-GFCCVEGCSA-N 316.405 2.205 30 40 DEEB Cc1cnc(NC(=O)COC(=O)c2ccc(C#N)cc2F)s1 409202925 VFEVTPJYHAITHG-UHFFFAOYSA-N 319.317 2.258 30 40 DEEB N#CCCN(CCC#N)S(=O)(=O)c1cc(F)cc(Cl)c1 270257496 ZEATWLWIFPCNIF-UHFFFAOYSA-N 315.757 2.297 30 40 DEEB Cc1c(CNC2CCN(Cc3ccncc3)CC2)cc(C#N)n1C 58017123 RCWIFBVECSSQHF-UHFFFAOYSA-N 323.444 2.354 30 40 DEEB CCOC(=O)/N=C(\NC(C)=O)c1ccccc1Br 5716522 PUQFKSXOVPHZEY-UHFFFAOYSA-N 313.151 2.488 30 40 DEEB COc1ccccc1/C=N/N1C(=O)NC2(CCCCC2)C1=O 3527460 LSMBMYWGZJCXKC-GZTJUZNOSA-N 301.346 2.284 30 40 DEEB CCOC(=O)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(C)=O 100911966 ZKMJTBVAWCENML-WQLSENKSSA-N 310.737 2.498 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C=CC[C@H]23)cc1 7951222 VEXUGYTVJLHPRF-XVEFDLTDSA-N 306.387 2.316 30 40 DEEB CCOc1cccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)c1 104055585 GSTWFXVFPFMCNN-AWEZNQCLSA-N 309.325 2.441 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2cccc(F)c2C(=O)O)c1 47202290 JWWVOHDJXWUUAY-UHFFFAOYSA-N 320.301 2.196 30 40 DEEB CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 104378095 QBQBERNQKOEHGX-GLSKMGRASA-N 310.353 2.226 30 40 DEEB Cc1ccc([C@@]2(C)NC(=O)N(Cc3cccc(C#N)c3)C2=O)o1 58201548 KCXVBKSATUTMDM-QGZVFWFLSA-N 309.325 2.427 30 40 DEEB CCOC(=O)c1cc(/C=N/Nc2nc(C)cc(C)n2)sc1N 5447039 QEDMXISXXQGZOG-FRKPEAEDSA-N 319.390 2.360 30 40 DEEB C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C/c1ccc2c(c1)OCO2 6949503 WSXRZKAPVWCLIS-XHKVJSBLSA-N 318.373 2.461 30 40 DEEB N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)c([N+](=O)[O-])c1 16130113 UZZSIGFGDVZIKU-UHFFFAOYSA-N 321.289 2.406 30 40 DEEB CN1C(=O)[C@@]2(C=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21 16741482 JQRLTMYQUYGAOT-IBGZPJMESA-N 324.380 2.374 30 40 DEEB O=C(Nc1cccc(C#Cc2ccccn2)c1)N1CC[C@H](O)C1 97085211 XJKKCVIUFHIJBS-KRWDZBQOSA-N 307.353 2.080 30 40 DEEB COCCC/N=C(/NCc1ccco1)NCc1ccccc1O 76091068 HNUADEWYBWXHBM-UHFFFAOYSA-N 317.389 2.257 30 40 DEEB N#Cc1c[nH]c(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCSC2)c1 89762050 CWWLFHTWCCEFKQ-OLZOCXBDSA-N 305.403 2.013 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cc(C)[nH]c1C 96041352 VCYOCFTZXFEGTO-JYJNAYRXSA-N 304.390 2.206 30 40 DEEB CC(=O)c1ccc(N/N=C(\C#N)C(=O)NCc2ccccc2)cc1 1020633 CPFQEUZNJCKFMZ-OQKWZONESA-N 320.352 2.497 30 40 DEEB COC(=O)CSc1ccc(C#N)c(SCC(=O)OC)c1 139989 VXNYDOWOXFFSOQ-UHFFFAOYSA-N 311.384 2.088 30 40 DEEB CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(C#N)cc1 2617325 VJIWJMOWJBSWGY-UHFFFAOYSA-N 308.337 2.374 30 40 DEEB N#Cc1ccc(NC(=O)NCCCN2CCOCC2)cc1Cl 69460721 DWEYWVCEGRONSI-UHFFFAOYSA-N 322.796 2.055 30 40 DEEB O=C(O)c1ccc(NN=C2CCN(C(=O)C3CC3)CC2)cc1 64305840 GGEOTIXFFXKRGF-UHFFFAOYSA-N 301.346 2.185 30 40 DEEB N#Cc1ccc(NC[C@H]2CCN(C[C@H](O)c3ccccc3)C2)nc1 65567009 HQNVHOBNPJHOBD-AEFFLSMTSA-N 322.412 2.421 30 40 DEEB C=CC/N=C(/NCC(C)C)NC[C@H]1CCN(CC(F)(F)F)C1 73316633 KOUHCMGKIJUTDP-CYBMUJFWSA-N 320.403 2.248 30 40 DEEB Cc1nc(N(C)C)c(C#N)c(C)c1I 953068495 UESIGAQVUHHESN-UHFFFAOYSA-N 301.131 2.241 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F 4540472 MKWQOJRIQSXWFB-AWEZNQCLSA-N 307.321 2.147 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 3352538 MNOHDEHRRADVPJ-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB C=C(C)Cn1c(=O)n(C(C)C)c(=O)c2cc(OC)c(OC)cc21 70666246 BQGLBJMHEQGMIA-UHFFFAOYSA-N 318.373 2.337 30 40 DEEB biogenic CC[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@H]1N1CCOCC1 84735673 QUUBMFBHUGUTFW-HZPDHXFCSA-N 319.449 2.030 30 40 DEEB N#C[C@@H]1COCCN1C(=O)Cc1c[nH]c2ccc(Cl)cc12 78997517 PYHQBKMDIYWEFM-GFCCVEGCSA-N 303.749 2.115 30 40 DEEB COc1cc(OC)c(/C=C/C(=O)c2cnn(C)c2)c(OC)c1 95997449 ZORVCOYLRAOBND-AATRIKPKSA-N 302.330 2.342 30 40 DEEB Cc1c([C@H]2NC3(CCCC3)C(=O)N2CC2CC2)cc(C#N)n1C 89536558 SNMCUBQNIKWEPQ-INIZCTEOSA-N 312.417 2.358 30 40 DEEB CCN(C(C)=O)c1cccc(-c2cc(O)nc3c(C#N)cnn23)c1 38420991 LUFPEMFJYAYYDI-UHFFFAOYSA-N 321.340 2.346 30 40 DEEB CC[C@@H](NC(=O)[C@H](C#N)C(=O)c1cnn(C)c1)c1ccccc1 195577091 POWYQOHPCHVKNC-HUUCEWRRSA-N 310.357 2.010 30 40 DEEB Cc1nn(Cc2cc(F)cc3cccnc23)c(=O)c(C#N)c1C 31617532 SHADQIIGRNMKBP-UHFFFAOYSA-N 308.316 2.467 30 40 DEEB Cc1nn(CN(C)Cc2cc(C#N)ccc2F)c(=S)n1C 29542908 ISZLHLMDJPKDDL-UHFFFAOYSA-N 305.382 2.360 30 40 DEEB CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 104378091 QBQBERNQKOEHGX-ZPKZDPDBSA-N 310.353 2.226 30 40 DEEB C=C(C)CN(Cc1nc(=O)c2ccccc2[nH]1)C[C@H]1CCCO1 53065938 TWMYMTDSJQJTLF-CQSZACIVSA-N 313.401 2.480 30 40 DEEB Cc1nc(S[C@H](C)C(=O)N2CCOCC2)c(C#N)c(C)c1C 8726813 LHBZXNGXBCOGEK-CYBMUJFWSA-N 319.430 2.218 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccoc1)C2 96039616 UJDHKZSPFQZNMU-WBVHZDCISA-N 305.374 2.494 30 40 DEEB C#CCCCC(=O)N1CCN(c2cc(OC)ccc2F)CC1 390835770 XZLPYACTHYGSAN-UHFFFAOYSA-N 304.365 2.286 30 40 DEEB O=C(/C=C(\O)c1ccccc1)C[C@@]1(O)C(=O)Nc2ccccc21 15082441 MHAAUNPAGNNOIK-FJJYYWMZSA-N 309.321 2.385 30 40 DEEB C#CC(CC)(CC)NC(=O)CCS(=O)(=O)c1ccc(C)cc1 7814952 SYLKXJUXUGKFBN-UHFFFAOYSA-N 321.442 2.467 30 40 DEEB COC(=O)c1cc(C)ccc1NCC(=O)N[C@](C)(C#N)C1CC1 55865647 YMIYCFYIZUKIQP-QGZVFWFLSA-N 315.373 2.002 30 40 DEEB N#Cc1cccc(C(=O)NCCOc2ccc3c(c2)OCO3)c1 57841360 RRJAFCLWVHDRHG-UHFFFAOYSA-N 310.309 2.096 30 40 DEEB Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1O 3232739 ANRQJLNMKSGYBV-UHFFFAOYSA-N 310.309 2.368 30 40 DEEB CC(C)C(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 48286478 HNZTUQOALQEGMP-UHFFFAOYSA-N 316.361 2.207 30 40 DEEB C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1 17028632 WIEMZXKMXUVPOZ-ZDUSSCGKSA-N 311.341 2.117 30 40 DEEB CCN1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1 4981297 MRLFCTHOGLWXQV-UHFFFAOYSA-N 300.337 2.494 30 40 DEEB Cc1ccc2cc(C(=O)OCCn3ncc(C#N)c3N)ccc2n1 97022194 RNFNHTKIKPKOBP-UHFFFAOYSA-N 321.340 2.051 30 40 DEEB CC1([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)OCCO1 97086624 PTJKZPKOIQFENB-MRXNPFEDSA-N 316.401 2.412 30 40 DEEB Cc1ccccc1C/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 71892485 KWFVQEBMVWOORA-AWEZNQCLSA-N 311.403 2.393 30 40 DEEB CC(=O)N[C@H](C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl 72281856 GPRHHEHWJLXQBU-RDDDGLTNSA-N 314.172 2.199 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)nc1 76044663 SGRXXVOXFQFLBU-ZDUSSCGKSA-N 309.329 2.191 30 40 DEEB COc1ccccc1OCc1nc(SC)nc(N)c1C#N 223690126 DRORFZAUYYCCKA-UHFFFAOYSA-N 302.359 2.240 30 40 DEEB CN1CC[C@@]2(CN(Cc3ccccc3C#N)CC(F)(F)C2)C1=O 585093374 SEPNDQBNGALLIQ-MRXNPFEDSA-N 319.355 2.248 30 40 DEEB CN1C(=O)/C(=N\Nc2nncc3ccccc23)c2ccccc21 105176406 MSQPOELLGAYTOW-CYVLTUHYSA-N 303.325 2.422 30 40 DEEB N#Cc1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 6045954 LMBIUOXFZAMJLR-UHFFFAOYSA-N 309.329 2.188 30 40 DEEB N#C[C@H](/C(=N\N)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1 6575686 WPAFLQXYBZWZOR-QJFLOZKYSA-N 302.337 2.485 30 40 DEEB CC(C)(C)c1n[nH]c(SCC(=O)NC2(C#N)CCCC2)n1 12258184 NWRGRNANXVJFSY-UHFFFAOYSA-N 307.423 2.147 30 40 DEEB C[C@@H](NC(=O)CO/N=C(/N)C1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 107336603 WOEOWDCHWHYHCN-DHMWGJHJSA-N 307.438 2.406 30 40 DEEB N/C(=N\Cc1ccccc1CN1CCCC1)NCC1CCC1 69536547 XZDXXLDCPLWSOI-UHFFFAOYSA-N 300.450 2.487 30 40 DEEB N#Cc1nc(NC(=O)c2ccc(-n3cccc3)c(F)c2)[nH]c1C#N 69557393 FJZAJRBJNCCXIJ-UHFFFAOYSA-N 320.287 2.335 30 40 DEEB N#Cc1c[nH]c(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2O)c1 97375917 AEPQCXHPCPYMQN-UHFFFAOYSA-N 306.665 2.406 30 40 DEEB C#CCOc1ccccc1OC(=O)c1c(C)nn2cccnc12 78657891 BJIPTBWVISIHDK-UHFFFAOYSA-N 307.309 2.269 30 40 DEEB N#Cc1c(N)nc2c(c1-c1ccc(OCC(=O)O)cc1)CCCC2 408979938 ORUWWXWQGOKUHW-UHFFFAOYSA-N 323.352 2.545 30 40 DEEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1O 132929 GIXUPNUDDGQFEK-HNNXBMFYSA-N 312.329 2.014 30 40 DEEB CCCNC(=O)c1c(/N=C/c2cccc(OC)c2)cnn1C 2798058 MGDVUONAMSULMX-VCHYOVAHSA-N 300.362 2.319 30 40 DEEB COc1cc(C(=O)NCCNc2ncccc2C#N)ccc1C 47253233 NRMCQTPIVYBYOA-UHFFFAOYSA-N 310.357 2.112 30 40 DEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)n(CCC#N)n1 58226755 QZVKRXMCTRIUMS-CYBMUJFWSA-N 323.356 2.383 30 40 DEEB C=C(Br)CN1CCNC(=O)C[C@H]1c1ccccc1 65591859 NIRNYSQIMDLEEW-ZDUSSCGKSA-N 309.207 2.458 30 40 DEEB N#CCSc1nc2nccnc2c(=O)n1CCc1ccccc1 6818559 OVVFNQOIVLQOKW-UHFFFAOYSA-N 323.381 2.045 30 40 DEEB C#CCN1CCC(C(=O)NC[C@H](C)Oc2ccccc2C)CC1 96426069 NXYCVSBUBJXKBO-INIZCTEOSA-N 314.429 2.224 30 40 DEEB Cc1cccc(CN2CCCC[C@@H]2/C(O)=N/S(C)(=O)=O)c1 95943111 GLSWBAXCFPXDRJ-CQSZACIVSA-N 310.419 2.266 30 40 DEEB CC[C@@H](O/N=C(/N)c1ccccc1)C(=O)Nc1cc(C)on1 32758570 HLVVFRCMLYRXLG-GFCCVEGCSA-N 302.334 2.037 30 40 DEEB COCC[C@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575403254 HASUEODHYFAFAC-AWEZNQCLSA-N 314.385 2.216 30 40 DEEB CSC[C@@H](C)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 195530278 MZFGAUZFNSRRJI-ZBFHGGJFSA-N 317.458 2.222 30 40 DEEB C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1ccncn1 5830975 RVJBBAQRNVSEOO-WQRHYEAKSA-N 303.435 2.197 30 40 DEEB CCCn1nc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)ccc1=O 33179305 ZBYQYBONBLVLTD-LBPRGKRZSA-N 310.357 2.016 30 40 DEEB CCN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1ccc(OC)cc1 12469129 SFYKWJLZARNXSO-ICFTUWFRSA-N 308.359 2.121 30 40 DEEB N#Cc1ccccc1N1CCN(C[C@@H](O)c2ccccc2)CC1 69347794 NULWOEQVNTZRQL-LJQANCHMSA-N 307.397 2.414 30 40 DEEB N#CC1(NC(=O)COc2ccc(CC(=O)O)cc2)CCCCC1 13421161 WDUBYQHFXRQATF-UHFFFAOYSA-N 316.357 2.035 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1nnc2n1CCCC2 96011419 OMACBNLRMPPATD-UHFFFAOYSA-N 312.333 2.049 30 40 DEEB COC(=O)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1 9869841 SXZRBTLZSWMUIF-UHFFFAOYSA-N 316.338 2.146 30 40 DEEB C=CCNC(=O)c1ccc(NC[C@](C)(O)c2ccsc2)nc1 77236474 HTZWHOIDCXYIHQ-INIZCTEOSA-N 317.414 2.379 30 40 DEEB CN(/C(N)=N/CCc1cc(Cl)c2c(c1)OCCO2)C1CC1 195559280 UUERWFZWUFWPFP-UHFFFAOYSA-N 309.797 2.063 30 40 DEEB C/N=C(/NCc1noc(C)n1)N(C)Cc1ccc(SC)cc1 88919805 ZLSMLGPWHGNESM-UHFFFAOYSA-N 319.434 2.307 30 40 DEEB CC[C@@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 96475050 VPZCSYZXKFUXIP-GFCCVEGCSA-N 314.366 2.491 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O 242463434 DBBZRWMAPRVORW-MGPQQGTHSA-N 313.806 2.397 30 40 DEEB O=C(O)COc1ccccc1/C=N/Nc1ccc(C(=O)O)cc1 13336785 OXZVVIQBURKUCC-RQZCQDPDSA-N 314.297 2.294 30 40 DEEB CCOC(=O)/C(=N/O)c1c(C)nn(-c2ccc(F)cc2)c1C 100206566 QZLRGQORTLZBCZ-NBVRZTHBSA-N 305.309 2.370 30 40 DEEB N#CC1(c2ccccc2)CCC(N[C@@H]2CCS(=O)(=O)C2)CC1 8328873 PNBGXURHEOBTIP-AQFXKWCLSA-N 318.442 2.167 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\[C@H](C)c2cccnc2)cc1 4774247 JYKBXFMHURXUIZ-NWRYFCBHSA-N 303.387 2.458 30 40 DEEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1O 571767 UHKUPSKXAJZQJP-MHWRWJLKSA-N 320.370 2.022 30 40 DEEB C=CCNC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 113966538 CBAQNXOHJZUFMH-UHFFFAOYSA-N 324.446 2.152 30 40 DEEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C(C)C)c2)c1 3251892 KCGVWPKFYFJKFZ-UHFFFAOYSA-N 312.325 2.246 30 40 DEEB N#Cc1ncn(-c2nn3cc(-c4ccc(F)cc4)nc3s2)n1 57996814 XXJSXRBXCMQBTD-UHFFFAOYSA-N 311.305 2.049 30 40 DEEB C=CCn1cnnc1SCCc1nc2ccccc2c(=O)[nH]1 58160318 RRVOEROSOVPFCE-UHFFFAOYSA-N 313.386 2.035 30 40 DEEB CC(C)[C@H]1Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1 6662378 JOSWUVBLXGHEBN-MRXNPFEDSA-N 309.369 2.389 30 40 DEEB Cn1cc(C#N)cc1C(=O)OC[C@H]1Cc2cc(F)ccc2O1 81547795 ZBXWGRYSIAGKON-CYBMUJFWSA-N 300.289 2.196 30 40 DEEB CCOC1CCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1 71825501 NDTAQNHWLUFRHU-CYBMUJFWSA-N 302.374 2.353 30 40 DEEB N#Cc1cnc(SCc2nnc(C3CC3)n2C2CC2)nc1N 97083520 MJTJQLCNGXSNDF-UHFFFAOYSA-N 313.390 2.027 30 40 DEEB N#Cc1ccc(NC(=O)N[C@H]2CN(c3ccccc3)C2=O)cc1 97109092 QVTJSJZFNHCROY-HNNXBMFYSA-N 306.325 2.095 30 40 DEEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(Br)cc1 218211021 XHHRRKXICWQSCH-SRVKXCTJSA-N 317.204 2.165 30 40 DEEB N#CCC[C@H](C#N)CN1CCN(C(=O)Oc2ccccc2)CC1 95399529 ZEWOUODEIXOARH-OAHLLOKOSA-N 312.373 2.247 30 40 DEEB Cc1nn(CC(C)C)c(C)c1S(=O)(=O)N(C)C1(C#N)CCC1 96502823 MYNOBOBCCVSFMV-UHFFFAOYSA-N 324.450 2.223 30 40 DEEB N#CCOc1ccc(NC(=O)c2cccc(NC(N)=O)c2)cc1 14940824 JBKHRJNJNLNGAP-UHFFFAOYSA-N 310.313 2.332 30 40 DEEB C=CCn1c(SCCn2c(C)nc3ccccc32)n[nH]c1=O 158191881 KUMBFZFICRYEPN-UHFFFAOYSA-N 315.402 2.208 30 40 DEEB C=CCCC[C@H](O)N1C(=O)N([C@H](O)CCCC=C)C(=O)C1(C)C 22002012 YYNJXLUNEGUCOO-KGLIPLIRSA-N 324.421 2.379 30 40 DEEB C#CCNc1ncnc2c1nnn2Cc1c(F)cccc1Cl 4985343 RLMVGHACAHAYQT-UHFFFAOYSA-N 316.727 2.107 30 40 DEEB CCOC(=O)CCN(CC1CC1)C(=O)c1ccc(C#N)cc1 58296119 LBPALWKADHBSHU-UHFFFAOYSA-N 300.358 2.364 30 40 DEEB Cc1cc(C(=O)N(C)CC#N)ccc1I 69870457 ZIUITBMZQDRPEU-UHFFFAOYSA-N 314.126 2.195 30 40 DEEB O=C(/C(Br)=C/NC[C@@H]1CCCO1)C(F)(F)F 4390955 JLPPSGWYQWMIAU-ZHURGCMGSA-N 302.090 2.123 30 40 DEEB Cc1nc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)ccc1C#N 71847637 PEANAWVHKYJUEB-UHFFFAOYSA-N 320.352 2.423 30 40 DEEB Cc1cccc(/C(O)=N/S(=O)(=O)Cc2ccon2)c1Cl 97021438 VNWFVAJSDWTBQG-UHFFFAOYSA-N 314.750 2.471 30 40 DEEB CN(CC(=O)Nc1cccc(C#N)c1)Cc1nccn1C(F)F 72766274 KMHSLJILDTZSOP-UHFFFAOYSA-N 319.315 2.220 30 40 DEEB CC/N=C(/NCc1ccn(C2CCCC2)n1)NCC(C)(C)OC 225517420 WXJABKFNYLSSCM-UHFFFAOYSA-N 321.469 2.478 30 40 DEEB COc1cnc(O[C@@H]2CCN(Cc3cccc(C#N)c3)C2)nc1 1203763546 BTSVOCJFPOLQMK-OAHLLOKOSA-N 310.357 2.010 30 40 DEEB CN(C)C(=O)C(C)(C)NCc1ccc(C#N)cc1Br 96496426 AGDDLTMFRWWCQW-UHFFFAOYSA-N 324.222 2.277 30 40 DEEB C=CCNC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1 242896362 GOYYAMLRWBXNMW-UHFFFAOYSA-N 306.793 2.494 30 40 DEEB COc1ccc(/C=C2/CC[C@@H](CN3CCOCC3)C2=O)cc1 17198773 YHJFMYKYQWCQPY-IRVMHKCDSA-N 301.386 2.390 30 40 DEEB Cc1cc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)no1 40480243 FCCUFDIDOFXNFG-UHFFFAOYSA-N 311.345 2.105 30 40 DEEB C=CCNC(=O)NCCc1coc(-c2ccc(OC)cc2)n1 69739855 WHFKZRGZKQEIEA-UHFFFAOYSA-N 301.346 2.378 30 40 DEEB Cc1ccc(C(=O)O[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1 23519428 IALJYDKQZNDQLW-MRXNPFEDSA-N 321.336 2.224 30 40 DEEB CCCSCC(=O)[C@@H](C#N)C(=O)NCc1ccc(C)cc1 102752357 MVALSMQUAHKEGO-CQSZACIVSA-N 304.415 2.463 30 40 DEEB C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 4019421 ALNKTVLUDWIWIH-PXHWLCEJSA-N 312.413 2.313 30 40 DEEB C=CCN1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)OC 66562453 KGXFMLPDQUAYDA-CQSZACIVSA-N 305.374 2.352 30 40 DEEB COC[C@](C)(CC(=O)OC)NCC#Cc1ccc(Cl)cc1 84636876 UIHAHRPENDGJOD-INIZCTEOSA-N 309.793 2.249 30 40 DEEB N#C[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)[C@@H]1CCOC1 78796732 ICOROMMBODIWPB-NGFQHRJXSA-N 304.777 2.488 30 40 DEEB N#CCCN(CCC#N)C(=O)CN1CCS[C@H]2CCCC[C@H]21 75108146 ZIPDLWIQAXBIGL-CABCVRRESA-N 320.462 2.002 30 40 DEEB COc1ccc(C#N)cc1CN1CCC[C@H]1c1ccc(O)nn1 528793060 LHDMZOOOGKVDFF-HNNXBMFYSA-N 310.357 2.400 30 40 DEEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccoc4)C3)C2)n1 96047659 JXBJOFBJROCECP-WMZOPIPTSA-N 324.384 2.392 30 40 DEEB C=CCN1CC[C@@H]2OC[C@H](C(=O)NCc3cccs3)C[C@@H]2C1 96042666 AQUPXUVFRYPVQD-FMKPAKJESA-N 320.458 2.277 30 40 DEEB N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCCCCC1 256046721 HQPWZXFUWMTRBB-UHFFFAOYSA-N 312.333 2.428 30 40 DEEB CC(C)COC[C@H](C)NS(=O)(=O)Cc1cccc(C#N)c1 69978202 UPLFCGUYJRTYPH-ZDUSSCGKSA-N 310.419 2.039 30 40 DEEB C[C@@H](C#N)OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 5970772 QRPWRFBFZMKSLV-LBPRGKRZSA-N 301.346 2.386 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O 169332660 UEYHCYAXVLPEAV-YDVQODIPSA-N 310.353 2.226 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](C(F)(F)F)C1 40460836 NQDIZLFWKUSWTD-WCQYABFASA-N 305.344 2.315 30 40 DEEB Cn1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1=O 1849786710 NBJWTJPSFMHSDO-UHFFFAOYSA-N 307.397 2.443 30 40 DEEB CC[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1 40528064 DAKWXYXPMVSTKN-NSHDSACASA-N 314.794 2.011 30 40 DEEB C/N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S1 4980140 ZMBJTRKWDXFDFT-NSHDSACASA-N 305.403 2.158 30 40 DEEB C=CCNC(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O 22981326 KNJAQQOXMJSLQR-UHFFFAOYSA-N 312.156 2.006 30 40 DEEB CCNC(=S)N/N=C/c1cc(C)n(-c2cccnc2)c1C 107813771 SONPMQYOXGNYIS-GIJQJNRQSA-N 301.419 2.307 30 40 DEEB N#CCCn1ncc2c(NCc3ccc4c(c3)OCO4)ncnc21 97200057 QDRDMSGKXRESOA-UHFFFAOYSA-N 322.328 2.081 30 40 DEEB C#C[C@]1(O)CCCC[C@H]1NCCc1ccc(OC)c(OC)c1 226097601 FNGNMEMOVGUBES-MSOLQXFVSA-N 303.402 2.143 30 40 DEEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(Br)cc1 96524512 NPKSZLFAFPTLIS-KXVPCBDSSA-N 320.208 2.451 30 40 DEEB CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1 4193000 MWEWBEUOBCNDSG-VCHYOVAHSA-N 315.381 2.190 30 40 DEEB Cc1nc(/C=C/C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cs1 104055728 KLQBZTUCYUEBRW-BTDICHCPSA-N 312.354 2.207 30 40 DEEB C#CCOc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1 78997036 PRKKYFFECBQDHJ-MSOLQXFVSA-N 307.349 2.087 30 40 DEEB C=C(Cl)Cn1nnc([C@H](NC(=O)c2ccccc2)C2CC2)n1 71911006 SGEAHUGBOKKJKM-CYBMUJFWSA-N 317.780 2.307 30 40 DEEB CCO[C@H]1C[C@@H](O)C12CCN(c1cccc(F)c1C#N)CC2 95400822 WYHMIXIVBQEFCJ-CVEARBPZSA-N 304.365 2.454 30 40 DEEB C[C@H](NS(=O)(=O)CCCC#N)c1cccc(-n2cccn2)c1 74972969 MVPBLEDYNUQSTR-ZDUSSCGKSA-N 318.402 2.156 30 40 DEEB C=C(C)CNC(=O)Nc1ccc(C(=O)N2CCCCC2)nc1 195571194 PVWVUZRFIPEBQG-UHFFFAOYSA-N 302.378 2.405 30 40 DEEB CC(C)c1cnc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)o1 96406034 YDRCXBBUHWHWKB-UHFFFAOYSA-N 319.386 2.490 30 40 DEEB N=c1ccn(C/C=C/C[n+]2ccc(/C=N/O)cc2)c2ccccc12 5184166 LAROJPYFOGYZEQ-DKFURHEUSA-O 319.388 2.473 30 40 DEEB Cc1nnc(NCc2ccc(-n3cccn3)nc2)c(C#N)c1C 40497107 QZXSRJZOEQSINO-UHFFFAOYSA-N 305.345 2.158 30 40 DEEB CN(C)C(=O)c1cccc(NC(=O)CNc2ccc(C#N)cc2)c1 21355524 RKIWMPYFZPWMEG-UHFFFAOYSA-N 322.368 2.311 30 40 DEEB CC(C)(C)NC(=O)NC(=O)C[n+]1cccc(-c2ccccc2)c1 21364199 SGBLSWIHOFEJKE-UHFFFAOYSA-O 312.393 2.265 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccc2c(c1)OCO2 3514014 ITOANJREILKUAV-LBPRGKRZSA-N 324.336 2.371 30 40 DEEB Cc1cccc(NC(=O)CN(C)Cc2cc(C#N)ccc2F)n1 69557514 YJQLEFNDZVTPGY-UHFFFAOYSA-N 312.348 2.471 30 40 DEEB CCN1CCN(c2cc(CNc3ccc(C#N)cn3)ccn2)CC1 64550387 HIRZKEAESDHLPD-UHFFFAOYSA-N 322.416 2.102 30 40 DEEB S=C(NC[C@H]1CCCO1)N/N=C/c1c[nH]c2ccccc12 6229885 NTSOSCOMXXUDFA-KBSHCFNASA-N 302.403 2.145 30 40 DEEB C=C(Cl)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O 14139228 XAEUNBZCUNCUJP-CYBMUJFWSA-N 300.692 2.484 30 40 DEEB CS(=O)(=O)N1CCC[C@H](CSc2cccc(C#N)c2)C1 95412689 BSPKKXDDMOZQBL-ZDUSSCGKSA-N 310.444 2.322 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc(N(C)C)cc1 76240286 VPCAVDXWZIOQIW-HNNXBMFYSA-N 303.431 2.477 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)Nc1ccc(-c2ncn(C)n2)cc1 160916988 AOPBBHPEIIPQNL-LBPRGKRZSA-N 312.377 2.496 30 40 DEEB CC(=O)Nc1nc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)cs1 31432627 JNUODBWKYJROCD-VIFPVBQESA-N 314.370 2.464 30 40 DEEB N/C(Cn1cncn1)=N/OCc1c(Cl)cccc1Cl 20218698 OUERQBQYFLBDHV-UHFFFAOYSA-N 300.149 2.074 30 40 DEEB CCOC(=O)[C@H](Sc1nc2c(cc1C#N)CCCC2)C(C)=O 4451119 IUZXAZYAACBKDD-CQSZACIVSA-N 318.398 2.445 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C=CC[C@@H]23)cc1 7951225 VEXUGYTVJLHPRF-YXBRMUDNSA-N 306.387 2.316 30 40 DEEB C#CCNC(=O)CNC(C)(C)c1ccc(Br)cc1 58392408 DYXVHLOGQDEVEE-UHFFFAOYSA-N 309.207 2.023 30 40 DEEB COc1ccc(/C(N)=N/OC(=O)Cc2ccccc2)cc1OC 12655429 PTSNCXROAVBNBN-UHFFFAOYSA-N 314.341 2.110 30 40 DEEB CN(CCCOc1ccc(C#N)cc1)C1CCS(=O)CC1 79462936 HWRMKWJACRLDIS-UHFFFAOYSA-N 306.431 2.170 30 40 DEEB C=CCN1C(=O)CCC12CCN(Cc1c(C)noc1C)CC2 96228088 BJSGUYDFYOYNFJ-UHFFFAOYSA-N 303.406 2.434 30 40 DEEB CCCOc1ccccc1/C=C/C(=O)ON1C(=O)CCC1=O 97940158 NGJZSBOIVHMJSU-JXMROGBWSA-N 303.314 2.096 30 40 DEEB COC[C@H](C)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl 96500085 CLGMLOOPPVPTKX-SNVBAGLBSA-N 316.810 2.115 30 40 DEEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc([N+](=O)[O-])cc1 509524 JBBPEDLXXAFGIN-LZYBPNLTSA-N 317.374 2.169 30 40 DEEB COCCCNC(=O)[C@@H](C#N)C(=O)c1cc2ccccc2s1 103502842 PLGJAVLZUAISPY-LBPRGKRZSA-N 316.382 2.376 30 40 DEEB C=CCCO[C@H](C)C(=O)OC[C@@H]1CCCN1c1ccc(C)nn1 78876007 LYOZGSXOBQHEQH-CABCVRRESA-N 319.405 2.278 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@]12Nc3ccccc3[C@@]1(O)CCO2 14684759 ALNKTVLUDWIWIH-ZENYQMPMSA-N 312.413 2.313 30 40 DEEB biogenic Cc1cccc(NC(=O)[C@@H]2CCCN2c2ncccc2C#N)n1 71905269 SSJIJRUKLQBDGC-AWEZNQCLSA-N 307.357 2.264 30 40 DEEB N#Cc1ccc(NC(=O)NCCCN2CCCCC2=O)cc1 72269989 JGCAYWXYSZUYQF-UHFFFAOYSA-N 300.362 2.082 30 40 DEEB CC1(C)CC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)C1 5734413 VKRZOVAJOYPDIF-UHFFFAOYSA-N 316.426 2.493 30 40 DEEB C=CCNC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 3293897 NVOUWGGKZRXZJA-UHFFFAOYSA-N 317.201 2.430 30 40 DEEB N#CC(C#N)=c1ccc(=C(C#N)c2ccc(N3CCCC3)cc2)cc1 225807 JZMRAFRNNHKNQV-UHFFFAOYSA-N 324.387 2.207 30 40 DEEB COCCNC(=O)CON=C(c1ccccc1)c1ccccc1 7989869 URIDEYKWYQMLJV-UHFFFAOYSA-N 312.369 2.218 30 40 DEEB Cc1c([C@@H]2C3=C(O)CCCC3=Nc3ncnn32)cc(C#N)n1C 102567967 PPFSBGVNMSHXDU-OAHLLOKOSA-N 308.345 2.468 30 40 DEEB C=C(C)CN(CC)C(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102712402 HHVJLQSFCOUJPX-UHFFFAOYSA-N 317.414 2.260 30 40 DEEB COCCCN1C(=O)CS/C1=N\c1ccc2c(c1)OCCO2 2741070 OFINLWLJNHFFPS-NXVVXOECSA-N 322.386 2.057 30 40 DEEB Cn1cccc1/C(O)=N/S(=O)(=O)c1cccc2cccnc12 78814599 PVNBAIVRGUTCEK-UHFFFAOYSA-N 315.354 2.267 30 40 DEEB CO/N=C/Nc1nc2nccc(/C=C\c3ccc(OC)cc3)n2n1 12951811 RRSJYYWTWJKARX-UTCJRWHESA-N 324.344 2.305 30 40 DEEB Cc1ccc2nc(C3=C(N)N(c4cccc(O)c4)CC3=O)[nH]c2c1 8844114 GKDUYBVIKCSGHF-UHFFFAOYSA-N 320.352 2.294 30 40 DEEB N#Cc1cc(CN2CCN(C(=O)c3ccncc3)CC2)ccc1F 93255588 WNMMVNAZMOBJRY-UHFFFAOYSA-N 324.359 2.050 30 40 DEEB COc1ccccc1/N=C1\NN=C(c2cnn(C)c2)CS1 95400909 ZFIJREWYAAIIAT-UHFFFAOYSA-N 301.375 2.157 30 40 DEEB CCOc1cc2c(cc1Cn1cnc(C#N)c1C#N)O[C@H](C)C2 125948622 LLVLTHVUOZSDJK-LLVKDONJSA-N 308.341 2.397 30 40 DEEB CN(C)CCCN(CCC#N)C(=O)Nc1ccc(F)cc1C#N 86303074 GFFATYPRGXXUCS-UHFFFAOYSA-N 317.368 2.397 30 40 DEEB COc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)cc1 130547633 VDPUEEDXELYTGH-DOMZBBRYSA-N 308.403 2.446 30 40 DEEB C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)Cc1ccc(C)cc1 96038667 GAIYFWCSLJONGP-IRXDYDNUSA-N 312.413 2.315 30 40 DEEB N#Cc1cc(NC(=O)c2ccncc2)ccc1N1CCC(O)CC1 78947265 XGCZFHCRMZCNQJ-UHFFFAOYSA-N 322.368 2.167 30 40 DEEB C=CCn1c(CNC(=O)c2cccc(OC)c2)n[nH]c1=S 48512874 ZLOPUZWKVUINOY-UHFFFAOYSA-N 304.375 2.065 30 40 DEEB C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 31163152 DDHXERAMOVJOAJ-WNOSKKOXSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CN(c1nc(CSc2ncc(C#N)c(N)n2)cs1)C1CC1 95417509 RNMSFWUCPQPGNC-UHFFFAOYSA-N 318.431 2.278 30 40 DEEB C[C@@H]1CN(c2ccc(C#N)nc2)CCN1Cc1ccncc1F 2086921309 NLIMPJUIIJXWFJ-CYBMUJFWSA-N 311.364 2.198 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1 4474987 VKSJUYUXEFCNPJ-JDQWTDMFSA-N 322.364 2.226 30 40 DEEB C=CCNC(=O)[C@H](C#N)C(=O)c1ccc(Oc2cccnc2)cc1 101257896 XXKKYZBFYQODEP-MRXNPFEDSA-N 321.336 2.499 30 40 DEEB C#CCOc1ccc(C[C@@H]2SC(=S)N(CC)C2=O)cc1 6952547 APINLDMLQHDOAX-ZDUSSCGKSA-N 305.424 2.490 30 40 DEEB C=CCn1cccc(C(=O)Nc2ccc(OC)c(OC)c2)c1=O 1397108 LQXXJEPIQRKZOR-UHFFFAOYSA-N 314.341 2.304 30 40 DEEB CCNC(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1C 6296119 XYFDKAZMRAQOPB-LICLKQGHSA-N 301.419 2.307 30 40 DEEB N#Cc1cc(NCCNC(=O)c2cccs2)ccc1[N+](=O)[O-] 97144507 XRWJFIQXMFHDNH-UHFFFAOYSA-N 316.342 2.370 30 40 DEEB COC(=O)[C@@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(C#N)c1 89396249 CPZDWJCMVHAYPK-HNNXBMFYSA-N 322.324 2.054 30 40 DEEB N#Cc1ncn(CCCc2nc(-c3cccs3)no2)c1C#N 126232834 DPUNUCMFJQLKQP-UHFFFAOYSA-N 310.342 2.371 30 40 DEEB CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)c1ccncc1C#N 576773290 GAXZMNYHHOFWPM-KBXCAEBGSA-N 324.432 2.206 30 40 DEEB C#CCOc1cccc(NC(=O)CCNC(=O)C(C)(C)C)c1 71888136 TYNUVLNJARLDTF-UHFFFAOYSA-N 302.374 2.190 30 40 DEEB C=CCn1c(Cc2ccccc2)nnc1SCCC(N)=O 30534289 DZBPLYGZUZSODD-UHFFFAOYSA-N 302.403 2.022 30 40 DEEB N#CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 20746018 KPDZNSYAFUFFAL-UHFFFAOYSA-N 317.757 2.391 30 40 DEEB CC[C@H](O)CN(CC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 106186958 BFUUOEQTDHHUKG-FUHWJXTLSA-N 317.433 2.318 30 40 DEEB COc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1 25572000 WKMAVXJOYUOZIZ-UHFFFAOYSA-N 304.313 2.225 30 40 DEEB N#CCCN(CCC#N)C(=O)c1ccc(N2CCCC2=O)cc1 48264943 SQMMOGVVRZWGQT-UHFFFAOYSA-N 310.357 2.083 30 40 DEEB CCC(=O)N1CCCN(c2cc(C#N)cc([N+](=O)[O-])c2C)CC1 69848182 BWDCMLVVFLZNOU-UHFFFAOYSA-N 316.361 2.224 30 40 DEEB COC(=O)[C@@H](Nc1ccc2oc(=O)[nH]c2c1)c1cccc(C#N)c1 83047168 WYHXJJYHWOGYFV-HNNXBMFYSA-N 323.308 2.319 30 40 DEEB C=CCNC(=O)N[C@H](C)c1cc(F)ccc1N1CCC(O)CC1 72270475 DMDRENQMRLZSMC-GFCCVEGCSA-N 321.396 2.333 30 40 DEEB CCCC(=O)N[C@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97144736 DELNJSGENWVTNJ-ZDUSSCGKSA-N 316.361 2.352 30 40 DEEB CC1(C)OB(c2ccnn2COC[Si](C)(C)C)OC1(C)C 953046089 APHLYDNGOFTUGB-UHFFFAOYSA-N 310.279 2.034 30 40 DEEB Cc1sc(NC(=O)CSc2nncn2C)c(C#N)c1C 418132 MNWLELNTWBWDNM-UHFFFAOYSA-N 307.404 2.096 30 40 DEEB C#CCn1c(C)cc(C)c(S(=O)(=O)c2ccccc2C)c1=O 1401500 AFKDOJCOIRNPOZ-UHFFFAOYSA-N 315.394 2.240 30 40 DEEB N#CCN(C1CC1)S(=O)(=O)c1ccccc1Br 63518847 NDCWGJYLKJWQQX-UHFFFAOYSA-N 315.192 2.126 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 69971557 GMKWVCMDHQTWCQ-CXAGYDPISA-N 324.384 2.423 30 40 DEEB N#Cc1ccc(Cn2nnn(-c3ccccc3Cl)c2=O)cc1 6590153 ZNWHQYQQGGQBBM-UHFFFAOYSA-N 311.732 2.002 30 40 DEEB C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)CCOC 72273668 ZZXYMABQPYYYEC-UHFFFAOYSA-N 309.840 2.366 30 40 DEEB N#C[C@H](NC(=O)COc1ccccc1O)c1ccc(F)cc1F 95430559 SKFGEXBYAOUJHR-ZDUSSCGKSA-N 318.279 2.430 30 40 DEEB CC/N=C(\NC)NCc1cccc(OCC)c1OC(F)F 95975808 YLLNIXZJPYPYOR-UHFFFAOYSA-N 301.337 2.372 30 40 DEEB N#Cc1c(NCc2ccc(N3CCCC3)nc2)n[nH]c1C1CC1 569442070 PXYWPPMLTMWKSW-UHFFFAOYSA-N 308.389 2.766 30 40 DEEB C=CCN(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1 193529526 APKSWSHBWMIVJC-UHFFFAOYSA-N 318.398 2.467 30 40 DEEB Cc1ccc2c(n1)N(C)CCN(C(=O)c1cccc(C#N)c1)C2 96199005 PIEWZWFWUBJJRP-UHFFFAOYSA-N 306.369 2.354 30 40 DEEB C=CCOC[C@@H]1CCC[C@]12CN(C(=O)c1cscn1)CCO2 96160887 AXOGIFHEAFIRPC-BBRMVZONSA-N 322.430 2.357 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)[C@@]3(C)CC=CCC3)CC[C@@H]2C1 1565550499 BWPUKMMCEMRDQW-LMMKCTJWSA-N 318.461 2.468 30 40 DEEB N#Cc1cnc(SCC(=O)Nc2ccccc2Cl)nc1N 421735 KRWNTXONHHNWHF-UHFFFAOYSA-N 319.777 2.315 30 40 DEEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1cccnc1Cl 101372623 FTTOKSCELWFYPB-JTQLQIEISA-N 300.705 2.091 30 40 DEEB CN(C)c1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 2622104 QAAFDYWYBUUHFG-UHFFFAOYSA-N 323.352 2.420 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(O)cc1O 106047134 LYESSMMVPJSVRD-LFIBNONCSA-N 320.370 2.109 30 40 DEEB CN(c1ncccc1C#N)C1CCN(Cc2ccncc2)CC1 58280884 BOJAAZHXFWYAPE-UHFFFAOYSA-N 307.401 2.449 30 40 DEEB Cc1nn([C@@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] 6602368 ZTEKJWVMDFTYDZ-LBPRGKRZSA-N 319.365 2.312 30 40 DEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 5864894 OSVZPWKHBTYZKW-UHFFFAOYSA-N 314.363 2.190 30 40 DEEB C#CCN1CCC(c2nc(CC(=O)Nc3ccccc3)no2)CC1 78774410 DHLJKMGRYBAIDX-UHFFFAOYSA-N 324.384 2.063 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(C)(=O)=O 218364260 NPJOAFDOJFGHMT-RDBSUJKOSA-N 313.806 2.397 30 40 DEEB N#Cc1cccc(S(=O)(=O)N(CC2CCC2)c2cn[nH]c2)c1 95435648 KTPVLLYOONZDRM-UHFFFAOYSA-N 316.386 2.277 30 40 DEEB C=CCNC(=S)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12 13636113 BGPBOODVWZBLTN-UHFFFAOYSA-N 319.386 2.436 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 100175735 YMSGKYCWHSEKNH-MAHBWCMMSA-N 305.337 2.089 30 40 DEEB O=Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 1668597 YTWIROLTYMTGCC-UHFFFAOYSA-N 305.151 2.432 30 40 DEEB N#CC1(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)CCCC1 24467111 IAUIITFAZWBBDE-UHFFFAOYSA-N 315.373 2.084 30 40 DEEB O=C(OCC#Cc1ccccc1)C1CCN(c2cnccn2)CC1 76094360 RFDDINGBOUNKLV-UHFFFAOYSA-N 321.380 2.288 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)[C@@H](C)S(=O)(=O)C(C)C 58245273 CMJCSKDQTPYLMA-OAHLLOKOSA-N 321.442 2.169 30 40 DEEB CCOc1ccc(CNC(=S)N/N=C/c2ccncc2)cc1 8691059 HODPJRUQRFGKBL-XDHOZWIPSA-N 314.414 2.479 30 40 DEEB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NC2(C#N)CCCC2)C1 63292112 QGBNYLFTPDCASB-CYBMUJFWSA-N 305.422 2.224 30 40 DEEB C#CC[C@@H](OC(=O)[C@H]1CCCN(C(=O)OC)C1)c1ccccn1 69440881 QJFFNFJDHQKRSD-DZGCQCFKSA-N 316.357 2.168 30 40 DEEB CN(Cc1cccc(C#N)c1)C[C@@H]1CCCN1c1cccnn1 71859966 ULKARYPHFRBQLT-KRWDZBQOSA-N 307.401 2.449 30 40 DEEB Cn1c(CO/N=C(/N)c2cccc(Cl)c2)nnc1C1CC1 95460319 ZWUYODRCTSCZPK-UHFFFAOYSA-N 305.769 2.183 30 40 DEEB N#Cc1cccc(CN2CC[C@@](C(N)=O)(c3ccccc3)C2)c1 411967807 IOSDENINPLBVEL-IBGZPJMESA-N 305.381 2.187 30 40 DEEB C=CCCCN(C)C(=O)c1c[nH]c(C)c(Br)c1=O 96500637 JTRKRNJFNJTJKJ-UHFFFAOYSA-N 313.195 2.484 30 40 DEEB C=CCNc1nc(N2CCCCC2)nc(N2CCCCC2)n1 3099669 UMJVZCVBNCCICF-UHFFFAOYSA-N 302.426 2.450 30 40 DEEB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(C#N)c(C)n1 103259529 OCHPIQHJLMHLOW-INIZCTEOSA-N 318.336 2.483 30 40 DEEB C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 9667542 OJHYPTIRQCMBFB-AKCBPTIMSA-N 324.427 2.190 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(c1nnc(C)s1)C2 107711757 STYABDPSXYAJPU-ZFWWWQNUSA-N 309.435 2.425 30 40 DEEB CC1(C)Oc2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC1=O 170024196 PIXROLMUXXWEOH-UHFFFAOYSA-N 303.167 2.095 30 40 DEEB CN(c1ccc(C#N)cn1)C1CCN(Cc2ccncc2)CC1 58268185 SPZVLQKGIFQIPK-UHFFFAOYSA-N 307.401 2.449 30 40 DEEB N#Cc1cccnc1NC[C@H]1CN(Cc2ccccc2)CCO1 58341193 OGPOBMOSJYWXAU-KRWDZBQOSA-N 308.385 2.266 30 40 DEEB CCn1c(C)nnc1SCC(=O)Nc1ccccc1C#N 20034194 GKEUUXCXMZTYMB-UHFFFAOYSA-N 301.375 2.209 30 40 DEEB Cc1cc2n(C[C@@H](C#N)CCC#N)c(=O)c3ccccc3n2n1 12821458 HPRYILDZMUJVOF-CYBMUJFWSA-N 305.341 2.401 30 40 DEEB N/C(=N/OC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccn1 18173065 UDYPVXNCYOOPLO-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB Cc1ccc(NC(=O)COCC(=O)Nc2ccc(C#N)cc2)cc1 4700032 CNVUVRQCHBBTRY-UHFFFAOYSA-N 323.352 2.461 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)OCC2CC2)cc1 68335940 WVTOPVKZJYNMAL-JTQLQIEISA-N 313.375 2.156 30 40 DEEB N#Cc1nccnc1NCc1cccc(CN2CCCC2=O)c1 72082199 CFTBDGJOIKSMFE-UHFFFAOYSA-N 307.357 2.083 30 40 DEEB N#Cc1ccc(F)c(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c1 95347408 GHIALNIQESRENY-INIZCTEOSA-N 323.327 2.360 30 40 DEEB CCOc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc1OC 95663268 AZTVHJSPGFNDKB-APSNUPSMSA-N 322.752 2.277 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 218364399 NPJOAFDOJFGHMT-IHRRRGAJSA-N 313.806 2.397 30 40 DEEB C=CCNC(=O)c1ccccc1NC(=O)CC1CCN(C)CC1 216894705 QPBGYCZEFVLQOG-UHFFFAOYSA-N 315.417 2.273 30 40 DEEB N#Cc1cc(N)c(Cc2ccccc2)n1CC(=O)N1CCCC1 225857827 KSUIDYJZJWJWQD-UHFFFAOYSA-N 308.385 2.155 30 40 DEEB C=CCN1CC2(CCN(Cc3ccsc3)CC2)OCC1=O 96062137 LVWWGXWZNLDKMM-UHFFFAOYSA-N 306.431 2.128 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC 242750495 ZOVQODVJEYECAF-RBSFLKMASA-N 311.378 2.273 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cccc(Br)c1 50204724 BXHMAWKIMXSQAW-UWVGGRQHSA-N 318.192 2.469 30 40 DEEB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C\c1cccc2ccccc12 102797059 SYFNHMPPJCTHLW-TVZBUJOASA-N 318.332 2.112 30 40 DEEB COCCN(CCC#N)S(=O)(=O)Cc1ccccc1Cl 69743593 CSFGTCQZGAFWGI-UHFFFAOYSA-N 316.810 2.032 30 40 DEEB C=CCNC(=O)N1CCN(c2ccc(C(C)=O)cc2F)CC1 12550836 OTOVMXXVKMHPMA-UHFFFAOYSA-N 305.353 2.046 30 40 DEEB Cc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCOCC2)o1 27745255 IEQBRCVLIPKAGK-INIZCTEOSA-N 312.373 2.340 30 40 DEEB CCCNC(=O)CCCC(=O)N[C@@H](C#N)c1ccccc1C 72281104 YFMQNVXMXXRWDP-HNNXBMFYSA-N 301.390 2.372 30 40 DEEB C#CCN(c1nccs1)S(=O)(=O)c1cccc(F)c1F 79068292 UAYXSLSCZIOCET-UHFFFAOYSA-N 314.338 2.250 30 40 DEEB CC(C)N1CC(=O)N(/N=C/c2ccncc2)[C@@H]1c1ccncc1 408978091 YBWVIKXDRRHPSF-MLHZQLSASA-N 309.373 2.062 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC 218453116 YJKQCXBGIAOENL-ILXRZTDVSA-N 311.378 2.273 30 40 DEEB CC[C@H](C)C(=O)[C@H](C#N)C(=O)c1ccc(Cn2cncn2)cc1 100700616 OIQSDPNQLIEQBD-WFASDCNBSA-N 310.357 2.264 30 40 DEEB C=CCOc1ccc(C(=O)Oc2cccc(-n3cnnn3)c2)cc1 21798409 LJYRXVMZMLRUAF-UHFFFAOYSA-N 322.324 2.446 30 40 DEEB C/C(=N\N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccccn1 100920509 YRMZBFWGLNVIJJ-YHYHISIDSA-N 312.417 2.172 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C2\CCCC[C@H]2C)cc1 104326868 ZIGVRTQQZFHRGW-WYFZMLARSA-N 323.418 2.489 30 40 DEEB N#CCN(C1CC1)S(=O)(=O)c1ccccc1OC(F)(F)F 57987018 NGAYVZGLYYYNNE-UHFFFAOYSA-N 320.292 2.262 30 40 DEEB CC(C)NC(=O)Nc1ccc(CN=C(N(C)C)N(C)C)cc1 97001296 VYBBOFSTBDNDTL-UHFFFAOYSA-N 305.426 2.196 30 40 DEEB CCOC/C(O)=N/S(=O)(=O)c1cccc2cc(C)cnc12 95351156 QZNYPTRZAWBAFL-UHFFFAOYSA-N 308.359 2.225 30 40 DEEB CS[C@@H]1CC[C@@H](NS(=O)(=O)c2cccc(F)c2C#N)C1 95433257 JTLAKGRPRAQTFR-NXEZZACHSA-N 314.407 2.260 30 40 DEEB Cc1cc(/C(O)=N/S(C)(=O)=O)c(C)cc1Br 95454194 YNORGLKAWXNHLW-UHFFFAOYSA-N 306.181 2.330 30 40 DEEB N#C[C@@H](NC(=O)COC[C@H]1CCCO1)c1cccc(Cl)c1 79095256 QPRJZOWZGCLYTC-ZIAGYGMSSA-N 308.765 2.216 30 40 DEEB C=C(Cl)CN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 79036809 FQYSMKKWNIFEAA-INIZCTEOSA-N 319.836 2.162 30 40 DEEB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218398944 WEEBFVNIMUNMTH-YESZJQIVSA-N 312.394 2.156 30 40 DEEB C=CCNC(=O)c1ccc2c(=O)n(CCC)c(=S)[nH]c2c1 3043419 UNVNAZUFMUUERH-UHFFFAOYSA-N 303.387 2.385 30 40 DEEB COc1ccc(/C=N/N=C2\NC(=O)C(C)(C)S2)cc1OC 17185907 RZWORNXENDEBFF-OVCLIPMQSA-N 307.375 2.035 30 40 DEEB CC1=NNC(=O)[C@@H]1[C@@H](c1c(F)cccc1Cl)C(C#N)C#N 103769550 KEJQJTGDWZPGHG-RYUDHWBXSA-N 304.712 2.348 30 40 DEEB N#C[C@H](C(=O)NC[C@@H]1CCCO1)C(=O)c1cccc2ccccc12 103502325 OTTPRRXQDFVHFK-YOEHRIQHSA-N 322.364 2.457 30 40 DEEB N#Cc1ccc(N2CCCN(C(=O)C[C@@H]3CCCO3)CC2)cc1 46848024 BKAVLLCGDHEQPQ-KRWDZBQOSA-N 313.401 2.166 30 40 DEEB N#Cc1ccnc(N2CCN(c3cnc4ccccc4n3)CC2)c1 24202529 KQNUOLFUCKCOAC-UHFFFAOYSA-N 316.368 2.223 30 40 DEEB N#CCc1c(C#N)c(N)nc(Nc2ccc(F)cc2F)c1C#N 25607281 UUDDCCRFKRLNBJ-UHFFFAOYSA-N 310.267 2.495 30 40 DEEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccncc1)NCC2 4090308 YDMBAGXVOSTTMV-PTNGSMBKSA-N 310.353 2.468 30 40 DEEB biogenic C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)CC[C@@H]12 31165950 XGODCDTVQAHYAH-QBSPZKBFSA-N 306.358 2.066 30 40 DEEB biogenic,in-vitro C=CCC[C@@H](O)CN1CCC[C@@H](C(=O)N2CCC(C)CC2)C1 96473634 QIAYZXQBELYIIY-IAGOWNOFSA-N 308.466 2.284 30 40 DEEB C=CCNC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1 48149102 WIOUGHSPSWKUIE-UHFFFAOYSA-N 310.357 2.319 30 40 DEEB CC(C)(C)c1cc(N2CCN(c3ncccc3C#N)CC2)ncn1 589104331 KBWCFCFKINTFJC-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB C=C(Cl)CN1CCN(c2ncc(Br)cn2)CC1 51795637 NVKOCEWBUZHTHH-UHFFFAOYSA-N 317.618 2.114 30 40 DEEB C#CCN(Cc1ccccc1Cl)C(=O)c1cccc[n+]1[O-] 58081161 VLJABDLVXWELLY-UHFFFAOYSA-N 300.745 2.249 30 40 DEEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1 4305912 MXMDNCJPFHYCFX-UHFFFAOYSA-N 304.285 2.448 30 40 DEEB C[C@H]1CN(CC2CCN(c3ncccc3C#N)CC2)C[C@H](C)O1 65562455 DLWQJRGZEXXIKI-GJZGRUSLSA-N 314.433 2.279 30 40 DEEB CCN1C[C@H](C(=O)Nc2ccccc2SCCC#N)CC1=O 78568846 RAJVRWCXGSNUOW-GFCCVEGCSA-N 317.414 2.499 30 40 DEEB N#Cc1nc(NC(=O)c2ccc(Br)s2)[nH]c1C#N 79050208 BJXQRNJPSXTZGV-UHFFFAOYSA-N 322.147 2.229 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C=CC[C@@H]23)cc1 38377219 VEXUGYTVJLHPRF-SXSHMKFYSA-N 306.387 2.316 30 40 DEEB CCNC(=S)N/N=C/c1ccc(N(CC)CC)cc1OC 33757987 UZWBDUMDJQJDNE-GZTJUZNOSA-N 308.451 2.359 30 40 DEEB Cc1ccc(N=C(O)[C@H]2CCCN(Cc3cn(C)nn3)C2)nc1 328901808 ZNWPHBQUNYFNNH-ZDUSSCGKSA-N 314.393 2.019 30 40 DEEB O=[N+]([O-])c1ccc(-c2nc(/C=N\N3CCOCC3)cs2)s1 17109361 LUPRSPJXHHNCQT-QPEQYQDCSA-N 324.387 2.446 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(c3ncc(F)cn3)C2)c1 1776001867 OSPSAGMKGWWBAQ-CYBMUJFWSA-N 313.336 2.178 30 40 DEEB C#CCNC(=O)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 69703487 ZUUSJKJJQOPQQI-OAHLLOKOSA-N 310.319 2.190 30 40 DEEB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(CC#N)cc1)CS2 14245619 TXPPJVBKMSPXIT-CJNGLKHVSA-N 315.398 2.145 30 40 DEEB CN(C)CCCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N 4994547 YAXUTEJZUAUGRZ-UHFFFAOYSA-N 315.333 2.485 30 40 DEEB N#Cc1cccc(OCCCn2c(-c3ccccn3)noc2=O)c1 96476056 AZLPZAWOINGPRC-UHFFFAOYSA-N 322.324 2.239 30 40 DEEB C=C(Br)CN1CCCC[C@H]1CN1CCOCC1 75968964 CYAJOAJJQHYTSH-ZDUSSCGKSA-N 303.244 2.082 30 40 DEEB CCOC(=O)c1cc(C#N)c(C)nc1Sc1cccc[n+]1[O-] 152402 ZLJYKZFFYWACAT-UHFFFAOYSA-N 315.354 2.223 30 40 DEEB COCCCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O 5801746 DOKHDTYUCBYGND-NSHDSACASA-N 303.387 2.437 30 40 DEEB CC(=O)NC1=C(Br)C(=O)c2cc(C)c(C)cc2C1=O 1689554 VBAJRTDWZDJGGH-UHFFFAOYSA-N 322.158 2.425 30 40 DEEB NC(=S)N/N=C1\CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1 6575603 OYCYPIGOUCFLBI-NISQSXRWSA-N 324.409 2.354 30 40 DEEB N#Cc1ccc(N2CCN(CCOc3ccccc3)CC2)nc1 37132999 BJKYGPLSOMQFOG-UHFFFAOYSA-N 308.385 2.154 30 40 DEEB Cc1cccc(C)c1OC[C@@H](O)CNC(=O)c1ccc(C#N)cc1 65474612 IKNVIWNJVBHNIY-KRWDZBQOSA-N 324.380 2.345 30 40 DEEB O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])o1)C2=O 4524939 TXWYWUABIONRHL-WDZFZDKYSA-N 313.221 2.349 30 40 DEEB C=CCOc1ccc(CN2CCS(=O)(=O)CC2)cc1Cl 93047402 DZMGIAZPENKSKR-UHFFFAOYSA-N 315.822 2.135 30 40 DEEB Cc1nnc(NCCNc2ccccc2[N+](=O)[O-])c(C#N)c1C 29427215 FEAQKHHXMDYPHT-UHFFFAOYSA-N 312.333 2.397 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1ccccc1Br 71850162 MVGMTGTWUXINQF-DTWKUNHWSA-N 318.192 2.469 30 40 DEEB CN(c1ccc(C#N)cn1)[C@@H]1CCN(c2ccccc2F)C1=O 71902808 PZFLJKONSOKFKT-OAHLLOKOSA-N 310.332 2.334 30 40 DEEB CCOc1ncnc2c1CN(Cc1ccc(C#N)cc1F)CC2 97202352 GDSCPHCYCCXNLA-UHFFFAOYSA-N 312.348 2.444 30 40 DEEB CN(CC(=O)N[C@H]1CCc2c(F)cccc21)c1ccc(C#N)cn1 79082695 SQPARXGKOIWYKJ-INIZCTEOSA-N 324.359 2.332 30 40 DEEB CC(C)(C)C1=CCN(/C(O)=N/Cc2ccc(C(N)=O)o2)CC1 330488122 JAYYPKXRVUZHIJ-UHFFFAOYSA-N 305.378 2.471 30 40 DEEB C=CCN1CCN(C(=O)Cc2ccccn2)Cc2cccnc21 96069191 YEGYRDQXFLHVDX-UHFFFAOYSA-N 308.385 2.054 30 40 DEEB N#Cc1ccc2c(c1)CN(C(=O)c1ccno1)[C@@H]2c1cnco1 96086971 BPJTURALEDZKOK-HNNXBMFYSA-N 306.281 2.280 30 40 DEEB CS(=O)(=O)[C@@H]1CCC[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 72293833 OMXFKVNEECXALN-WCQYABFASA-N 323.374 2.234 30 40 DEEB CCNC(=O)C[C@H]1S/C(=N\c2ccc(C)cc2)N(CC)C1=O 13151558 BBJCMPPRHXMQMT-LTRYHMRKSA-N 319.430 2.473 30 40 DEEB C#CCN1C(=O)[C@@](O)([C@H](C)C(=O)c2ccccc2)c2ccccc21 339903 JIKICDQGYYQJGD-JLTOFOAXSA-N 319.360 2.373 30 40 DEEB C[C@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1cccnc1)O2 100147027 RJKUKHAGEISJEX-SFXCNKRSSA-N 307.313 2.056 30 40 DEEB N#Cc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1 12557229 JEYACWOOMFMPCY-UHFFFAOYSA-N 302.311 2.057 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc([N+](=O)[O-])cc1F 58153679 WRRJSGNZZXPKHD-AWEZNQCLSA-N 309.297 2.167 30 40 DEEB C=CCn1c(SCC(=O)NC)nc2ccc(Cl)cc2c1=O 5449851 QONZRDNKPHDTME-UHFFFAOYSA-N 323.805 2.074 30 40 DEEB Cc1cccc(OC[C@H](O)CNc2nnc(C)c(C)c2C#N)c1 71824455 YJVUYZOJSOZGAH-CQSZACIVSA-N 312.373 2.125 30 40 DEEB C=CCO[C@H](C)C(=O)NC[C@H](c1c(F)cccc1F)N(C)C 71908877 YZXWDCNIXYOFEZ-BXUZGUMPSA-N 312.360 2.275 30 40 DEEB CNc1ncc(C(=O)N(C)CCOc2cccc(C#N)c2)s1 95449587 NAPLGQIKXMCLFH-UHFFFAOYSA-N 316.386 2.207 30 40 DEEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@H]4[C@@H]3CC[C@@]21C 1569984100 RONQVEAZNZIVHW-UYXVUSGVSA-N 314.425 2.463 30 40 DEEB CC#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1CC)C1CCCC1 5046394 ODQRBIGXTBQBIM-YQVWRLOYSA-N 319.445 2.347 30 40 DEEB CC1(C)CC(=O)C([C@H](CO)C2=C(O)CC(C)(C)CC2=O)C(=O)C1 100287967 ZYYHHVUIZXUMOP-JTQLQIEISA-N 322.401 2.371 30 40 DEEB Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 101021365 PRLQJYHNFOHEQT-JIXVTDHBSA-N 319.364 2.319 30 40 DEEB CCO/C(=N\C(=N/S(C)(=O)=O)c1ccccc1)SC 100887243 RJZBZANEVRQDBW-XSOQQASASA-N 300.405 2.148 30 40 DEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1Sc1nnnn1-c1ccccc1 100965843 FUCFEBMZPXQBHJ-JYUZAMDUSA-N 301.375 2.383 30 40 DEEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 6155747 JHBZAZINRCBPPD-HNNXBMFYSA-N 311.345 2.094 30 40 DEEB CCN(C(=O)Cn1cnc(C#N)n1)c1cccc2ccccc12 14143009 WYPFDBIKTIDSDM-UHFFFAOYSA-N 305.341 2.356 30 40 DEEB C(#Cc1cc(N2CCOCC2)cc2nonc12)c1ccccc1 66088734 DDHHBLFICRZPCG-UHFFFAOYSA-N 305.337 2.459 30 40 DEEB Cc1cc(C)c(C#N)c(SCn2nnc3ccccc3c2=O)n1 5643428 GBBYGQYKGYZVAH-UHFFFAOYSA-N 323.381 2.425 30 40 DEEB CCc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)s1 7385095 WLZQEHQOYZQTMC-UHFFFAOYSA-N 301.371 2.239 30 40 DEEB CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 95409451 JQYATIPXLHTWNN-KBPBESRZSA-N 320.414 2.012 30 40 DEEB COC(=O)CCN(Cc1ccncc1)C(=O)C#Cc1ccccc1 84811383 HLOZWKQIEUKVCS-UHFFFAOYSA-N 322.364 2.025 30 40 DEEB COc1ccc([C@@H]2NC(=O)NC=C2C(=O)C(F)(F)F)cc1 95944243 AGWQNRGLRCCEFO-JTQLQIEISA-N 300.236 2.064 30 40 DEEB C#CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1OC 408825096 RIDHKRNWPNMTFD-LCYFTJDESA-N 303.339 2.373 30 40 DEEB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N(C)[C@H](C)CC#N)C1 96420779 MKCOFFITXLADGY-CABCVRRESA-N 322.453 2.215 30 40 DEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@@H]1C=C[C@@H]2C12CC2 100058660 ZBIPNWULXOSQEB-HPJRRFGBSA-N 310.328 2.357 30 40 DEEB Cc1ccc(=O)n(CC2CCN(Cc3ccc(C#N)cc3)CC2)n1 585502065 BEQLMABWAMQMKE-UHFFFAOYSA-N 322.412 2.336 30 40 DEEB CC(C)Cn1c(SCCCC#N)nnc1N1CCOCC1 61156053 YPMHGWIFCRMTTK-UHFFFAOYSA-N 309.439 2.167 30 40 DEEB CC1CCN(c2nnc(SCC#N)n2C[C@@H]2CCCO2)CC1 54809854 MGOISVBSBPGMKW-ZDUSSCGKSA-N 321.450 2.309 30 40 DEEB N#CCCCN1CCN(c2ccc(Br)cn2)CC1 58506747 OZOLRCGYKXANHY-UHFFFAOYSA-N 309.211 2.270 30 40 DEEB Cc1[nH]nc(NS(=O)(=O)C[C@H](C)c2ccccc2)c1C#N 97376404 LRVZYXBMVOTABG-JTQLQIEISA-N 304.375 2.135 30 40 DEEB CS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1N(C)C 95976759 MKRYKPCCNDCBFH-UONOGXRCSA-N 304.419 2.068 30 40 DEEB N#Cc1cccnc1NCCOC(=O)C1=Cc2ccccc2OC1 78985000 VCKBJDKTXRGUAP-UHFFFAOYSA-N 321.336 2.384 30 40 DEEB C=CCOC(=O)c1cc(-n2cnnc2)ccc1N(CC)CC 226279169 USPRPNRQPLBSKF-UHFFFAOYSA-N 300.362 2.456 30 40 DEEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 225867611 PKRRKBHHOGXDRP-BETUJISGSA-N 312.421 2.206 30 40 DEEB CN1C(=O)/C(=N/NC(=S)NCc2ccccc2)c2ccccc21 136643377 BPEKFKAZKZMXON-XDJHFCHBSA-N 324.409 2.031 30 40 DEEB C=CCO[C@H]1CO[C@@]2(CCCN(C(=O)c3cccnc3)C2)C1 96223592 XJCUXOIQRZNWOS-WBVHZDCISA-N 302.374 2.048 30 40 DEEB C=C(Br)CN1CCC2(CC1)[C@@H](O)C[C@@H]2OCC 96421792 BHVMXQLFSRAWKK-RYUDHWBXSA-N 304.228 2.147 30 40 DEEB O=C([C@@H]1O[C@@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 49181741 VOXQNTWMJFAWIA-WQELODFKSA-N 301.342 2.208 30 40 DEEB biogenic,in-vitro CC(C)(C)c1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]c1=O 16777012 UJRKOIVGFGZQHI-GIJQJNRQSA-N 310.361 2.390 30 40 DEEB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3c2ncccc2C#N)nn1 1888843355 DWVAPIRRKYHENG-XYPWUTKMSA-N 324.388 2.064 30 40 DEEB COc1c2c(cc3c1[C@H](C#CCC(C)(C)O)N(C)CC3)OCO2 20112780 XVBSRPXJYPYXEU-ZDUSSCGKSA-N 317.385 2.117 30 40 DEEB biogenic O=C1C=C([C@@H](O)c2cccc3c2OCO3)C(=O)c2ccccc21 1689038 UZOUOJGPRKLCDH-KRWDZBQOSA-N 308.289 2.454 30 40 DEEB C[C@@H]1CN(CC(=O)Nc2ccccc2SCC#N)C[C@@H](C)O1 21762993 MCDBLRUYZSIJHU-CHWSQXEVSA-N 319.430 2.350 30 40 DEEB CCCN(CC#N)CN1C(=O)NC2(CCCCCCC2)C1=O 48355688 ZDNKFZGKNQVURM-UHFFFAOYSA-N 306.410 2.214 30 40 DEEB CC(C)(C)SCCNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 69808510 CHKYMRCTFRWCDH-UHFFFAOYSA-N 323.393 2.284 30 40 DEEB C=CCNC(=O)Nc1nnc(Cc2cccc(OC)c2)s1 71884021 JBHXXLKYYJHICE-UHFFFAOYSA-N 304.375 2.445 30 40 DEEB CCc1nnc(NCCNC(=O)c2ccccc2)c(C#N)c1CC 79099314 POHIICKTJASTEN-UHFFFAOYSA-N 323.400 2.315 30 40 DEEB COc1ccccc1OC[C@@H](C)NC(=O)c1cc(C#N)cn1C 95409147 BYWPPPKIANJQNT-GFCCVEGCSA-N 313.357 2.103 30 40 DEEB N#Cc1c(N)sc2c1CCN(c1ncccc1[N+](=O)[O-])C2 18175329 BERLTOGSMRCZHB-UHFFFAOYSA-N 301.331 2.068 30 40 DEEB O=C1N[C@@H]2CCCC[C@H]2N/C1=C\C(=O)c1ccc(Cl)cc1 4548613 ADZVPYLQAPRLNN-YFPJMFCJSA-N 304.777 2.437 30 40 DEEB N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1 1150779594 XQROSZLADTZPTQ-UHFFFAOYSA-N 316.368 2.223 30 40 DEEB CN(CN(C)/N=C/c1ccccc1O)/N=C\c1ccccc1O 8622438 MKTFFUOIIVKAQQ-VHVWWYSBSA-N 312.373 2.287 30 40 DEEB COc1ccc([C@@H]2[C@H](CNc3nccnc3C#N)CCN2C)cc1 108081277 JONICFQYFHJMFP-WMLDXEAASA-N 323.400 2.462 30 40 DEEB Cn1cc(S(=O)(=O)/N=C(\O)C23CC4CC(CC(C4)C2)C3)cn1 48648413 MKLQPWHMBPPEQV-UHFFFAOYSA-N 323.418 2.282 30 40 DEEB C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccc(O)cc1 5399398 CJGNDPVEGOIYLA-VCHYOVAHSA-N 310.313 2.176 30 40 DEEB CC1=C(C(=O)N[C@]2(C#N)CCSC2)Cc2ccccc2O1 96444523 JRXDWJOUIFWMAI-INIZCTEOSA-N 300.383 2.411 30 40 DEEB NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 539164 JYNQZEYBGMIGHW-CHHVJCJISA-N 313.284 2.306 30 40 DEEB C[C@H](N)/C=N\c1ccc(Cc2ccc(/N=C\C(N)N)cc2)cc1 100644020 BTNGKPJAJHCRPX-RSIPAINWSA-N 309.417 2.273 30 40 DEEB N#Cc1cn(Cc2ccnc(Oc3ccccc3)c2)c(=O)nc1O 48229392 NFJWOIVABHUVKJ-UHFFFAOYSA-N 320.308 2.056 30 40 DEEB N#Cc1cccnc1N1CCC(C(=O)NCc2ccccc2)CC1 18062730 DQFKDBYQMVDGGH-UHFFFAOYSA-N 320.396 2.486 30 40 DEEB CC[C@@H](OC)C(=O)N1CCCN(c2ccccc2C#N)CC1 65516035 QUUUQBQOOLMGRF-MRXNPFEDSA-N 301.390 2.022 30 40 DEEB C=CCNc1ccc(S(=O)(=O)N[C@H](C)CC)cc1C(=O)O 217557747 AGFWLJJWGKNQLN-SNVBAGLBSA-N 312.391 2.060 30 40 DEEB Cc1ccc(N(CCC#N)C(=O)COC[C@@H]2CCCO2)cc1 79095016 DSNYTFHFTMUACB-INIZCTEOSA-N 302.374 2.437 30 40 DEEB CC(C)/C(Cl)=N\OC(=O)Nc1ccc(S(N)(=O)=O)cc1 73173779 DKAJMQRQZTWDRM-XNTDXEJSSA-N 319.770 2.091 30 40 DEEB COc1nc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1SC 642814783 WPBQDTTXSQNMRV-UHFFFAOYSA-N 311.212 2.120 30 40 DEEB Cc1cccc(OC[C@@H](O)CNc2nnc(C)c(C)c2C#N)c1 71824456 YJVUYZOJSOZGAH-AWEZNQCLSA-N 312.373 2.125 30 40 DEEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2c(O)ccc3ccccc23)n1 17219221 BITKFFANZCHSPD-CYBMUJFWSA-N 321.340 2.119 30 40 DEEB CCCCn1c(=O)c(CCC(=O)OCC#N)nc2ccccc21 5335230 SJURIABMBQTVSU-UHFFFAOYSA-N 313.357 2.196 30 40 DEEB C=CCCn1ccn(-c2ccc(Br)cc2)c(=O)c1=O 2086964106 WMUQEWRKBDQAAT-UHFFFAOYSA-N 321.174 2.338 30 40 DEEB CCOC(=O)[C@@H]1CCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1 1711976 JZEAXRREGPIYKR-KGLIPLIRSA-N 312.387 2.432 30 40 DEEB N#Cc1ccsc1NC(=O)CCNC(=O)c1ccsc1 25013524 JLTKWXMROVJJBP-UHFFFAOYSA-N 305.384 2.440 30 40 DEEB C=CCNC(=O)COc1ncnc2ccc(Br)cc12 3452765 GVZACHHOYYWLFV-UHFFFAOYSA-N 322.162 2.073 30 40 DEEB COC(=O)c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1 69381095 GMDSXUYXYNOIPD-UHFFFAOYSA-N 323.352 2.424 30 40 DEEB CC(C)=C[C@@H]1[C@@H](/C(O)=N/S(=O)(=O)c2cnn(C)c2)C1(C)C 48648104 WDUOHRGZKCNKAV-NEPJUHHUSA-N 311.407 2.304 30 40 DEEB Cc1ccc(C2=[N+]([O-])[C@@]3(CCCC/C3=N\O)N(O)C2(C)C)o1 13098285 DRHZEMHEGIGUOT-DLEKYWELSA-N 307.350 2.471 30 40 DEEB N#CCCN(Cc1ccccn1)C(=O)c1cccc2c1OCCO2 78727108 FGAHFMCARQWTBZ-UHFFFAOYSA-N 323.352 2.409 30 40 DEEB COC(=O)CSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N 19867694 QWOXXWKRNQDINE-UHFFFAOYSA-N 324.365 2.339 30 40 DEEB COc1cccc([C@H](C#N)NC(=O)c2ccnc(F)c2)c1OC 71847785 SLZIGXXJFIWDBJ-LBPRGKRZSA-N 315.304 2.233 30 40 DEEB N#CCCN(CC(=O)Nc1ccnn1C1CCCC1)C1CC1 75123543 QNIBNDISQUQDEB-UHFFFAOYSA-N 301.394 2.315 30 40 DEEB C[C@H](C(=O)N(CCC#N)C[C@@H]1CCOC1)N1CCCCCC1 88428022 PQMVJWVYDDNWOP-CVEARBPZSA-N 307.438 2.030 30 40 DEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(OC)c1 96184368 WRLCKYMZNSJEBH-DLBZAZTESA-N 300.402 2.099 30 40 DEEB CC(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21 169992735 HXLZYOWKAQSUKL-UHFFFAOYSA-N 304.130 2.135 30 40 DEEB CCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O 13122236 ZXXLRSQFNWNWLY-HNNXBMFYSA-N 314.345 2.260 30 40 DEEB NS(=O)(=O)c1ccc(/N=C/c2cnc3ccccc3n2)cc1 17108508 XGKNIPYBIMLSLI-RQZCQDPDSA-N 312.354 2.028 30 40 DEEB CCc1ccc(C(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)cc1 28922396 JHKVGRBUFHLYLL-KRWDZBQOSA-N 324.428 2.450 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)c3cccnc3)C2)c1 1775995786 IRMNWLVQJRKRSD-OAHLLOKOSA-N 322.368 2.279 30 40 DEEB Cn1ncc(/N=C/c2cccnc2)c1C(=O)NCc1ccco1 2797912 ZAFTZLDVDHMDHF-GIJQJNRQSA-N 309.329 2.089 30 40 DEEB Cc1ccccc1[C@@H]1CN(S(=O)(=O)CCCC#N)[C@@H](C)CO1 110625950 CUKUVWVFJGGUMB-HOCLYGCPSA-N 322.430 2.390 30 40 DEEB C=C(Br)CNC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 119519074 XGVKMKFMXBRAAF-MNOVXSKESA-N 303.200 2.152 30 40 DEEB C/N=C(\N)N1CCC(N(CC2CC2)C(=O)OC(C)(C)C)CC1 95975399 HSNDIYDMAJCAHY-UHFFFAOYSA-N 310.442 2.042 30 40 DEEB N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(C4CCC4)C[C@@H]23)nc1 306141651 WCWQZVSUXNOVJD-XIRDDKMYSA-N 313.401 2.221 30 40 DEEB C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@H](C)CC#N 79047257 JIPZNVKNRYFMQB-MNOVXSKESA-N 307.781 2.219 30 40 DEEB N#CCCN(CC(F)(F)F)C(=O)c1cc(-n2cccn2)ccn1 96451941 BNWLWTYRLGIVLK-UHFFFAOYSA-N 323.278 2.185 30 40 DEEB O=C1CSC(=S)N1/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 13099332 UMJYWCAHEYFAMO-QCDXTXTGSA-N 315.763 2.442 30 40 DEEB in-vitro N#Cc1ccccc1CS(=O)(=O)/N=C(\O)COC1CCCC1 48506505 CSCNLGJZFWEFKA-UHFFFAOYSA-N 322.386 2.304 30 40 DEEB Cc1nn(C)cc1C(=O)/C=C/c1cccc(OCCC(=O)O)c1 58465003 WWSYDVMXZYESSP-VOTSOKGWSA-N 314.341 2.478 30 40 DEEB C=CCCC[C@H](O)N1C(=O)N([C@@H](O)CCCC=C)C(C)(C)C1=O 22002004 YYNJXLUNEGUCOO-KBPBESRZSA-N 324.421 2.379 30 40 DEEB N#Cc1cccc(COC(=O)c2ccc(N3CCOCC3)nc2)c1 21591509 WFYDNUNGSLRKDK-UHFFFAOYSA-N 323.352 2.147 30 40 DEEB C[C@](C#N)(NC(=O)CN1CCC[C@@H](C(F)(F)F)C1)C1CC1 32832169 DDZZRLUULKLOCZ-DGCLKSJQSA-N 303.328 2.069 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](Nc3nccnc3C#N)C2)c(F)c1 68769006 GDIAZBRTNPFQJT-CYBMUJFWSA-N 322.347 2.440 30 40 DEEB Cc1ncc(CN(C)c2ncnc3c2cnn3CCC#N)s1 65533133 QXUQFYKNIWCOEK-UHFFFAOYSA-N 313.390 2.141 30 40 DEEB N#Cc1cnc(N2CCC(C(=O)NC3CC3)CC2)c(Cl)c1 364843372 KRHMGFMYEJCPAN-UHFFFAOYSA-N 304.781 2.102 30 40 DEEB COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC 67972 VATMBSQRXUONHY-UHFFFAOYSA-N 317.370 2.058 30 40 DEEB Cc1ccsc1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 43482877 JIKSHBAGJXLODF-UHFFFAOYSA-N 312.398 2.286 30 40 DEEB C/C(=N\C(=N)N)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643602 SBXYCNJYRUUVJG-SRZZPIQSSA-N 320.352 2.399 30 40 DEEB C[C@H](COCC(F)(F)F)NC(=O)CNc1ccc(C#N)cc1 58290539 IIAZRQZEANXMLN-SNVBAGLBSA-N 315.295 2.054 30 40 DEEB N#CC1(C(=O)NCC2(CN3CCOCC3)CCCCC2)CCC1 81667991 UQVLPVSYJHCJRN-UHFFFAOYSA-N 319.449 2.079 30 40 DEEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 8747615 OFXOYFISJDPKGY-INIZCTEOSA-N 309.373 2.366 30 40 DEEB Cc1csc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)n1 19679030 OHTVSYOKMKEZHP-UHFFFAOYSA-N 316.386 2.200 30 40 DEEB CCC[C@H](C#N)NC(=O)C[C@H]1CCCN(C(=O)NCC(C)C)C1 96420734 ANLHRFGWRDMGKA-HUUCEWRRSA-N 322.453 2.263 30 40 DEEB N#Cc1cc(N2CCN(c3ccncc3)CC2)ccc1[N+](=O)[O-] 97144340 NIEUNAUNCNFRIQ-UHFFFAOYSA-N 309.329 2.188 30 40 DEEB C/N=C(\NCCC1=CCOCC1)NC[C@@H]1CCO[C@@H]1C(C)(C)C 95437106 FBNCGESCSXBRBP-HOTGVXAUSA-N 323.481 2.339 30 40 DEEB N#C[C@H](NC(=O)c1nccn2ccnc12)c1cccc(Cl)c1 73310147 RZKIFEACZVRBDB-LBPRGKRZSA-N 311.732 2.377 30 40 DEEB CCc1nnc(S)n1/N=C/c1cc2c(cc1Cl)OCO2 408860837 GHEFQDRRNXADLC-LHHJGKSTSA-N 310.766 2.394 30 40 DEEB C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)n1ncc(C#N)c1N 66078185 CDFAQJNOUDVZSA-MRVPVSSYSA-N 324.262 2.463 30 40 DEEB C=CCN1C(=O)[C@@](O)(CC(C)=O)c2cc(Br)ccc21 13568773 RTMMACFHSSVUCN-CQSZACIVSA-N 324.174 2.148 30 40 DEEB C=CCn1c(SCC(=O)OCC)nnc1-c1ccncc1 1475580 HUJRHTYNNVUIMB-UHFFFAOYSA-N 304.375 2.181 30 40 DEEB C[C@]1(CNC(=O)NCc2cccc(C#N)c2)CCCC[C@@H]1O 89919313 CFLLEAQJDCKDHG-DOTOQJQBSA-N 301.390 2.299 30 40 DEEB COCCN1CCN(c2ccc3cc(C#N)ccc3n2)C[C@@H]1C 89939245 KFLONYSSPWSNIV-AWEZNQCLSA-N 310.401 2.263 30 40 DEEB N#Cc1c(CN2CCC[C@@H]2Cn2cncn2)cn2ccccc12 69589594 IPGHKAYMFSWZDH-OAHLLOKOSA-N 306.373 2.067 30 40 DEEB CC(C)N(CCCNc1ccc(C#N)cc1F)S(C)(=O)=O 65552474 SQEUKBUHGYXXHO-UHFFFAOYSA-N 313.398 2.169 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)CCc1cccc(OC2CCCC2)c1 70033553 UOIQANDZQCPQJR-MRXNPFEDSA-N 314.385 2.395 30 40 DEEB Cc1cc(C)n(C[C@H]2CN(Cc3ccccc3C#N)CCO2)n1 69349871 HNWAFDBYOHWLHQ-GOSISDBHSA-N 310.401 2.273 30 40 DEEB N#Cc1cccc(CNC(=O)c2ccccc2-n2ccnn2)c1 97085428 ZKFDTEUQKYGMHS-UHFFFAOYSA-N 303.325 2.069 30 40 DEEB C[C@@H](NCCNC(=O)c1ccccc1O)c1cccc(C#N)c1 97034498 BLEBFNWRYDSBLW-CYBMUJFWSA-N 309.369 2.344 30 40 DEEB C#CCCN1CCN(C(=O)c2nc(C)oc2-c2ccccc2)CC1 97115478 KLHUSAXMIOVAQJ-UHFFFAOYSA-N 323.396 2.431 30 40 DEEB Cc1cc(C)c(/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)o1 79150672 UTPQBPLYBQLLMB-NSHDSACASA-N 301.364 2.100 30 40 DEEB CC(C)(C)OC(=O)N1CCC[C@H](Cn2cnc(C#N)c2C#N)C1 195565554 PUTQAWMEALKUHU-LBPRGKRZSA-N 315.377 2.274 30 40 DEEB N#Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2ccnn2)C3)cc1 618255761 YNYRTNGDKQWXQS-GJZGRUSLSA-N 307.357 2.158 30 40 DEEB COc1cc([C@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O 67200 SLLDLPLLJPOJIP-OAHLLOKOSA-N 302.330 2.104 30 40 DEEB C[C@H]1CN(CC(=O)Nc2ccccc2SCC#N)C[C@H](C)O1 21762996 MCDBLRUYZSIJHU-STQMWFEESA-N 319.430 2.350 30 40 DEEB N#Cc1ccccc1CN(C1CC1)S(=O)(=O)c1cccnc1 25593509 XCIFOPVANSIWFJ-UHFFFAOYSA-N 313.382 2.307 30 40 DEEB C[C@@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(C#N)cc1 26118596 UTEMPDLHSYAWHZ-LLVKDONJSA-N 321.336 2.380 30 40 DEEB Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1C 3477882 MAZDTYRUSUSACN-VIFPVBQESA-N 301.375 2.115 30 40 DEEB N#Cc1c(CN2CCC[C@H]2Cn2cncn2)cn2ccccc12 69589601 IPGHKAYMFSWZDH-HNNXBMFYSA-N 306.373 2.067 30 40 DEEB C[C@H](C#N)NS(=O)(=O)c1cc(Br)ccc1Cl 89368615 GEVRJEGAOGRKKB-ZCFIWIBFSA-N 323.599 2.293 30 40 DEEB Cn1cc([C@@H]2C[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 78986126 JCPRBMHGKMZSKE-HOTGVXAUSA-N 311.341 2.017 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCc2cccs2)c([N+](=O)[O-])c1 96421219 NKMYKLAXSWBDJJ-UHFFFAOYSA-N 323.355 2.006 30 40 DEEB CCO[C@H]1C[C@@H](N(C)CC(=O)N(C)CCC#N)C12CCCC2 96419746 METGOMVMJZDURX-CABCVRRESA-N 307.438 2.028 30 40 DEEB C[C@H](N)C=Nc1ccc(Cc2ccc(N=CC(N)N)cc2)cc1 245238866 BTNGKPJAJHCRPX-ZDUSSCGKSA-N 309.417 2.273 30 40 DEEB COc1ccc(/C=N\OC(=O)c2c(Cl)cnn2C)cc1OC 17056745 UWAKJUWFJUFLIC-IDUWFGFVSA-N 323.736 2.282 30 40 DEEB N#Cc1cccc(C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)c1 253394405 WKLWGQNYOHHEMA-WKILWMFISA-N 322.368 2.468 30 40 DEEB O=C1Nc2ccccc2[C@]1(O)[C@H]1CCc2ccccc2/C1=N\O 100353536 PERULPAGJLYZOA-NRNZTOQDSA-N 308.337 2.267 30 40 DEEB NC(=S)N/N=C/c1cc2ccccc2nc1N1CCCCC1 21486328 CYXRORBXZJHBTM-WOJGMQOQSA-N 313.430 2.392 30 40 DEEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccc(O)cc2)CC1 100964802 YQVVRRCDYXUSPE-SKSCUHEQSA-N 301.390 2.143 30 40 DEEB COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1OC 5156411 PNMNHUHMDFNHDZ-UHFFFAOYSA-N 316.361 2.204 30 40 DEEB Cc1cc(N)nc(SCC(=O)N(CC#N)c2ccccc2)n1 7049297 JPHCRUSFEDNIAT-UHFFFAOYSA-N 313.386 2.016 30 40 DEEB N#Cc1cnc2c(F)cc(F)cc2c1NCC1(O)CCOCC1 72293769 XVQHQMZLJUWLIZ-UHFFFAOYSA-N 319.311 2.338 30 40 DEEB COCCN1[C@@H](C)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@@H]1C 97145270 RVWYQFLEJFSFIW-STQMWFEESA-N 318.377 2.012 30 40 DEEB N#C[C@H]1CCCC[C@@H]1OC(=O)C1CCN(c2cnccn2)CC1 76094465 SMSQWZBJALXZCX-CABCVRRESA-N 314.389 2.319 30 40 DEEB C=CC1CCN(C(=O)NCCC(=O)N2CCCCCC2)CC1 95395158 DXNDLBWJICUQDR-UHFFFAOYSA-N 307.438 2.387 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1 112264604 DWGYWOFWGFHVQU-GMSXBSOFSA-N 310.353 2.232 30 40 DEEB Cc1csc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)c1 225800848 QRTYIPJYJVTZGK-LLVKDONJSA-N 314.370 2.012 30 40 DEEB C[C@H](C(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1)n1cncn1 363280210 KAKPGLIPBSPMPQ-BMFZPTHFSA-N 309.373 2.137 30 40 DEEB COc1ccc(/C=N/n2cnc3ccccc3c2=O)cc1OC 28517 FPSFFLWQOGDRRF-VXLYETTFSA-N 309.325 2.296 30 40 DEEB C#CCn1/c(=N\C(=O)c2cnccn2)sc2cc(CC)ccc21 100875973 PUOJBXRRRZATOO-LVZFUZTISA-N 322.393 2.430 30 40 DEEB Cc1nnc(NCCOc2ccc3c(c2)OCO3)c(C#N)c1C 48345583 JLZVLSIERFFBIT-UHFFFAOYSA-N 312.329 2.185 30 40 DEEB C[C@@H](C#N)CNS(=O)(=O)c1cc(Br)ccc1F 72307434 KZGJYNWWCDWOBS-ZETCQYMHSA-N 321.171 2.026 30 40 DEEB C#CCN(CC#C)C(=O)N[C@H](C)c1ccc(OC)cc1OC 73632299 AMMBHRFJIGMIOI-CYBMUJFWSA-N 300.358 2.043 30 40 DEEB CCN(Cc1ccc(C#N)cc1F)C(=O)COC[C@@H]1CCCO1 95959087 AWOXDFJSUFEKMP-HNNXBMFYSA-N 320.364 2.241 30 40 DEEB CN(C1(C#N)CCCC1)S(=O)(=O)c1ccc(F)c(F)c1 95995653 UPPWRBBECWNZON-UHFFFAOYSA-N 300.330 2.422 30 40 DEEB N#CCCN(c1ccccc1)S(=O)(=O)C[C@H]1CCCCO1 76937441 ORCCVROGCSNTHX-OAHLLOKOSA-N 308.403 2.306 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(CC)cc1 218376186 QEYLAYSHAPJFHL-HRCADAONSA-N 307.415 2.306 30 40 DEEB N#Cc1cc(F)ccc1N1CCC(CN2CCOCC2)CC1 96453503 CZIODZDPQNKIIL-UHFFFAOYSA-N 303.381 2.246 30 40 DEEB CN(CCC#N)c1nc(Cl)c(Cl)c(N(C)CCC#N)n1 255186992 AMPPDCPAXHDQGQ-UHFFFAOYSA-N 313.192 2.483 30 40 DEEB O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@@H]1CC=CCC1 90730915 XZEINBFPJVFOLW-CQSZACIVSA-N 313.353 2.270 30 40 DEEB N#Cc1ccc(NCCN2CCN(Cc3ccccc3)CC2)nc1 28740088 ZDIGQBLTCKFVLL-UHFFFAOYSA-N 321.428 2.183 30 40 DEEB Cc1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 4309962 UGSNLUMKMRAPPZ-UHFFFAOYSA-O 306.729 2.483 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2ccnc2)C1 69706704 KFQINULDQKUUPO-GDBMZVCRSA-N 324.384 2.386 30 40 DEEB N#Cc1nccnc1Nc1cccc(CN2CCC(O)CC2)c1 69737821 XGHGKQCOWPWJAN-UHFFFAOYSA-N 309.373 2.049 30 40 DEEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1 504019 CPRFJOWAYAUDJU-LICLKQGHSA-N 308.297 2.495 30 40 DEEB O=C1C=C(NCCc2cc([N+](=O)[O-])ccn2)C(=O)c2ccccc21 100349254 YYWGZJOXXLIFKA-UHFFFAOYSA-N 323.308 2.085 30 40 DEEB Cc1ccc([C@@]2(C)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)o1 58185131 DVVOQXYNENQZMF-QGZVFWFLSA-N 309.325 2.427 30 40 DEEB Cc1cc(NC(=O)COc2ccc(F)cc2)n(CCC#N)n1 58226345 JDJAJCOKVYHDCP-UHFFFAOYSA-N 302.309 2.262 30 40 DEEB N#Cc1ccc(N[C@@H]2CCCN(c3ncccn3)C2)c([N+](=O)[O-])c1 44976669 NKBVGCGFORTFCG-CYBMUJFWSA-N 324.344 2.337 30 40 DEEB CCCn1nc2c(cc1=O)CN(c1cccc(F)c1C#N)CC2 76063889 IQGCMVCNYSVAIG-UHFFFAOYSA-N 312.348 2.227 30 40 DEEB O=S1(=O)CC[C@H](/N=C/c2cccc(Br)c2)C1 16741755 WESUOKHEENYSJH-DELQEKLWSA-N 302.193 2.055 30 40 DEEB N#Cc1nc(/C=C/c2ccccc2)oc1N1CCC(C(N)=O)CC1 5180205 FJVRWPLKGPHNDO-VOTSOKGWSA-N 322.368 2.418 30 40 DEEB N#Cc1nccnc1N1CCC(n2ccc(C(F)(F)F)n2)CC1 97047931 ZHUOJYBIAZKACB-UHFFFAOYSA-N 322.294 2.405 30 40 DEEB N#Cc1ccsc1C(=O)N1CCC(Nc2cccnn2)CC1 71863468 MGAAUZYRJATSJB-UHFFFAOYSA-N 313.386 2.126 30 40 DEEB COC[C@H](O)CNc1cc(C)c(C#N)c2nc3ccccc3n12 78774627 UYANJQGLIDBMJK-GFCCVEGCSA-N 310.357 2.087 30 40 DEEB C=CCNC(=O)Nc1ccc(CC(=O)N2CCSCC2)cc1 69663454 XOKDADATEQMQNW-UHFFFAOYSA-N 319.430 2.112 30 40 DEEB CSC[C@@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N 96428097 HEULBNQIBGBMGG-SECBINFHSA-N 302.396 2.069 30 40 DEEB C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)C(=O)NC1=S 16138333 JDIFEOKOJPESSS-FLIBITNWSA-N 306.774 2.153 30 40 DEEB CC[C@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@H](C)CC 13098675 VQFBNBHCASGNLS-TXEJJXNPSA-N 318.421 2.157 30 40 DEEB Cc1cc(C)c(NC(=O)/C=N/OCC(=O)NC2CC2)c(Cl)c1 9452090 ZTHKRAZYVGDEFZ-REZTVBANSA-N 323.780 2.176 30 40 DEEB C#CCOc1cc(F)ccc1NC(=O)CN(C)[C@@H]1CCSC1 96485261 OJBFWLSBCZEEMF-CYBMUJFWSA-N 322.405 2.214 30 40 DEEB C[C@H](C1CC1)N(CCC#N)C(=O)c1ccc(O)c([N+](=O)[O-])c1 97112704 URCMRFPBKAPCEN-SNVBAGLBSA-N 303.318 2.455 30 40 DEEB O[C@@]1(C#Cc2ccccc2)CCOC[C@@H]1NCc1ccccc1 309678249 XZAFYIRZPVTLPF-PMACEKPBSA-N 307.393 2.348 30 40 DEEB CC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC#N)C(C)C)c1 95966510 WXXWVOHPCNIVGR-UHFFFAOYSA-N 314.794 2.465 30 40 DEEB N#Cc1cccc(C(=O)N2CCC[C@@H](Oc3cccnn3)C2)c1 225455031 FASIZGQBMMHJRS-OAHLLOKOSA-N 308.341 2.032 30 40 DEEB CO[C@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1 225813137 YGLLQTBHFGGRSV-INIZCTEOSA-N 302.330 2.237 30 40 DEEB CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O 3251421 JXFDBLZYQDOQSY-PJQLUOCWSA-N 311.139 2.027 30 40 DEEB Cc1ccc(S(=O)(=O)OCC2(C)COC(C)(C)OC2)cc1 166880079 VVBGJBLVNDROQU-UHFFFAOYSA-N 314.403 2.490 30 40 DEEB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cn1 32894923 SZNFSZIRNSDFCT-LBPRGKRZSA-N 309.325 2.446 30 40 DEEB Cc1ccc([C@H](C)N(C)CCC(=O)N(CC#N)CC#N)s1 58342388 ITPBKALBIQBATD-ZDUSSCGKSA-N 304.419 2.315 30 40 DEEB N#Cc1cccc(COC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1 12796372 FRCMGYMCOZJQAI-INIZCTEOSA-N 307.305 2.383 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](C3OCCO3)C2)c([N+](=O)[O-])c1 69420321 ZOWJDVLEDRQZHJ-GFCCVEGCSA-N 303.318 2.056 30 40 DEEB N#Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 5108446 JWIOGAUHRGITBH-UHFFFAOYSA-N 310.309 2.347 30 40 DEEB CCCCNC(=S)N/N=C1/C(O)=Nc2ccc([N+](=O)[O-])cc21 6566477 MWJLBJXIZUKHIA-UHFFFAOYSA-N 321.362 2.165 30 40 DEEB C=CCn1c(C)nn(CN2CCN(CC(C)C)CC2)c1=S 70699177 NDSDQTHSEOFGBZ-UHFFFAOYSA-N 309.483 2.140 30 40 DEEB CCc1n[nH]c([C@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1 83830070 AKJZLVJVELFGCC-SWLSCSKDSA-N 311.389 2.373 30 40 DEEB Cc1[nH]nc(C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)c1[N+](=O)[O-] 72282076 QDUOEAHGVQCHRE-JTQLQIEISA-N 319.708 2.274 30 40 DEEB CCS[C@H](C)c1noc(Cn2ccc(C)c(C#N)c2=O)n1 97114946 BGGJPQPECRYGAH-SNVBAGLBSA-N 304.375 2.274 30 40 DEEB N#Cc1cccc(OC2CCN(C(=O)c3cncc(O)c3)CC2)c1 95395262 ZGVUAQFDIGPORK-UHFFFAOYSA-N 323.352 2.342 30 40 DEEB N#Cc1nccnc1NC[C@H](CO)Cc1ccccc1Cl 78513751 ZATQETXKCFOUMV-LLVKDONJSA-N 302.765 2.265 30 40 DEEB COCc1cc(C)n(Cc2cccc([N+](=O)[O-])c2)c(=O)c1C#N 408609314 ZICPHYQLRRBFMM-UHFFFAOYSA-N 313.313 2.131 30 40 DEEB C=C(Br)CN1CCCN(C2CCOCC2)CC1 96415713 NEGJRFNQTIZKPG-UHFFFAOYSA-N 303.244 2.082 30 40 DEEB CC(C)(C)N1C(=O)CS[C@H](C(=O)O)[C@H]1c1cccc(C#N)c1 826791858 WRBNPIYBSUCBAS-KGLIPLIRSA-N 318.398 2.426 30 40 DEEB COc1cccc(/C=N/N=C2\C(=O)Nc3ccccc32)c1OC 32100 DKOGJBFFDCEUHD-VCHYOVAHSA-N 309.325 2.479 30 40 DEEB N#Cc1c(Cl)nsc1N1CCN(Cc2ccncc2)CC1 51347974 UIPAXERPXWBRTM-UHFFFAOYSA-N 319.821 2.385 30 40 DEEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccc(Cl)c(Cl)c1 1573078 FKRWRZZGZMUCSG-YUMQZZPRSA-N 308.124 2.013 30 40 DEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 9262159 DVEXWGMOZHBGTL-IUODEOHRSA-N 304.309 2.423 30 40 DEEB Cc1ccc(S(=O)(=O)CC#CCOC(=O)c2ccco2)cc1 4575300 XHJVFZHFWYFPBK-UHFFFAOYSA-N 318.350 2.222 30 40 DEEB CS(=O)(=O)c1nc2ccccc2n1Cc1cccc(C#N)c1 18380776 NRVJNYAXCQJFJP-UHFFFAOYSA-N 311.366 2.360 30 40 DEEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N(C)c1ccccc1 7046087 VKUKYKPMFKBFHN-JTQLQIEISA-N 313.386 2.074 30 40 DEEB C[C@H](C#N)CNS(=O)(=O)c1ccc(Br)c(F)c1 96451073 HWHCSORAQBEPIN-SSDOTTSWSA-N 321.171 2.026 30 40 DEEB CC/N=C(/NCC(=O)OC(C)(C)C)N[C@@H]1CC[C@@H](SC)C1 85415454 XJMWKXWRCGFUOV-VXGBXAGGSA-N 315.483 2.167 30 40 DEEB COc1ccc(OC)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1 408748459 ANAWPOXXWXZOTO-PXNMLYILSA-N 302.290 2.453 30 40 DEEB O=c1c2c(-c3ccccc3)n3ncnc3nc2ccn1CCS 38828598 VUAJRHNHGCIGKQ-UHFFFAOYSA-N 323.381 2.036 30 40 DEEB C=CCNC(=O)C1(NCC(=O)Nc2ccccc2)CCCCC1 85909730 QEEOSMJRWTVYAY-UHFFFAOYSA-N 315.417 2.220 30 40 DEEB N#Cc1cc(N2CCN(C[C@H]3CCCO3)CC2)c2ccccc2n1 96453200 FEOJPNBZFZFRHJ-MRXNPFEDSA-N 322.412 2.407 30 40 DEEB N#Cc1cccc(-c2nnc(CN3CCC[C@@H]3CCCO)o2)c1 96441400 SAYXJNYEUMKMTG-OAHLLOKOSA-N 312.373 2.345 30 40 DEEB CCOC(C[C@H]1O[C@@H]1[C@H](OC(C)=O)C(F)(F)F)OCC 95611834 ACCIDHGBYFDCRN-MIMYLULJSA-N 300.273 2.037 30 40 DEEB C=CCNC(=O)C1(NC(=O)CCc2ccncc2)CCCCC1 69777248 WUJPQIZZBUYQGJ-UHFFFAOYSA-N 315.417 2.136 30 40 DEEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccc(Cl)s2)c1 22868471 YZISTQBIBAZEFL-UHFFFAOYSA-N 308.746 2.270 30 40 DEEB C=CCOc1cccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c1 24573820 HGDPADAXSMUZLQ-IWAYRVGRSA-N 312.321 2.480 30 40 DEEB CNS(=O)(=O)c1cccc(C(=O)/C=C/c2cccc(O)c2)c1 48355691 IFQSUEDFKSYYBO-CMDGGOBGSA-N 317.366 2.196 30 40 DEEB C=CCc1ccc(O)c(-c2cc(C[C@H](O)CO)ccc2O)c1 14585198 ORPULAPYNPMMAQ-AWEZNQCLSA-N 300.354 2.389 30 40 DEEB biogenic Cc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1 19862958 KQUKLTYUOYHMQI-UHFFFAOYSA-N 312.373 2.266 30 40 DEEB C[C@H](C#N)CNC(=O)[C@@H](C)Oc1ccccc1Br 71900254 PDVVMCUHSMWUCM-NXEZZACHSA-N 311.179 2.492 30 40 DEEB O=C(O)COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 409091682 TTZPAYSYGMUVLV-GDNBJRDFSA-N 323.304 2.495 30 40 DEEB CCOC(=O)[C@@H](C#N)[C@@H](/C=C\c1ccccc1)N1CCOCC1 31659616 JXLCBXAGTUQUFL-LZDOZHLXSA-N 314.385 2.103 30 40 DEEB N#Cc1cc(CN2CCN(Cc3cccnc3)CC2)ccc1F 91077540 GGPUPNPZIYOAQE-UHFFFAOYSA-N 310.376 2.410 30 40 DEEB Cc1nn(C)cc1C(=O)/C=C/c1cccc(O[C@H](C)C(=O)O)c1 58465002 JBAZTVHISBEAIB-ABZNLYFFSA-N 314.341 2.477 30 40 DEEB Cc1cccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)no2)c1 32328955 WJWFUVKKSNVIPP-UHFFFAOYSA-N 321.340 2.139 30 40 DEEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccncc1 100103518 JZFFCGJCFRUNOP-MWKWWEEBSA-N 307.313 2.056 30 40 DEEB Cc1nn(CCCOc2ccc(F)cc2)c(=O)c(C#N)c1C 31756606 VPINMTRIZUWZDO-UHFFFAOYSA-N 301.321 2.340 30 40 DEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cc(C)c(O)c(C)c2)C(=O)O1 102500271 SUYAEGIMQJUTEY-MBVDDHJVSA-N 300.310 2.237 30 40 DEEB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C#N)cc1 25163916 ZMWQKZVSNRDKGL-UHFFFAOYSA-N 323.352 2.187 30 40 DEEB N#CCN(CC#N)C(=O)CCN1CCC(Cc2ccccc2)CC1 58134873 CCDVDNONZOBWCZ-UHFFFAOYSA-N 324.428 2.207 30 40 DEEB CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc2c(c1)OCO2 7639826 DUGBPSOOTUMZMN-UHFFFAOYSA-N 323.352 2.357 30 40 DEEB C#CCOc1ccccc1[C@H](C)OC(=O)c1ccn(C)c(=O)c1 78612893 UNZRNSBJJLSJDT-ZDUSSCGKSA-N 311.337 2.315 30 40 DEEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1 132208035 NMOMCCQDNNDLIM-SECBINFHSA-N 313.279 2.404 30 40 DEEB Cc1cccnc1CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N 96499752 BPNPWNNGQDUUNQ-UKRRQHHQSA-N 316.405 2.239 30 40 DEEB CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 12348934 NJCYAQFQFKFIPK-CQSZACIVSA-N 313.386 2.417 30 40 DEEB CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2OC(F)F)C1=O 3528088 UMBFJEFWQLABMI-WZCGUGGKSA-N 311.288 2.342 30 40 DEEB COC(=O)/C(O)=C\C(=O)c1c(F)c(F)c(OC)c(F)c1F 100066845 HGXFDRJXMLTIOR-HWKANZROSA-N 308.183 2.049 30 40 DEEB C=C[C@H](O)C1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1 1565504690 PPXVDHMYULZYKY-LBPRGKRZSA-N 313.394 2.114 30 40 DEEB Nc1ccc(S(=O)(=O)N/N=C/C=C\c2ccccc2)cc1 8581582 CCAWTRFXWICADL-LUJAEEAZSA-N 301.371 2.246 30 40 DEEB C=CCNC(=S)NNC(=S)Nc1c(C)cc(C)cc1C 9189560 BFIXUGSLIZANFS-UHFFFAOYSA-N 308.476 2.463 30 40 DEEB C=C(Br)CNC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 119519473 XGVKMKFMXBRAAF-WDEREUQCSA-N 303.200 2.152 30 40 DEEB CC1(C)OC(=C/C=N/c2ccc(S(N)(=O)=O)cc2)OC1(C)C 13892702 VTJTZWPDYDFVNN-LICLKQGHSA-N 324.402 2.482 30 40 DEEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CCC#N)CC1CC1 65591308 KLRSPADWHVRJOX-UHFFFAOYSA-N 323.374 2.218 30 40 DEEB O=C1CC(c2ccccc2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 8992636 IUNLNDBZWQYFPN-HUUCEWRRSA-N 310.397 2.418 30 40 DEEB C=CCOc1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1Cl 66970475 JILHULBNQQYJJH-LBPRGKRZSA-N 315.822 2.182 30 40 DEEB NC1=C(c2nc3ccccc3s2)C(=O)CN1/N=C/c1ccco1 9452637 UPCDHRZKPIATHP-QGMBQPNBSA-N 324.365 2.435 30 40 DEEB Cc1ccc(N2CCN(C)[C@H](c3nc(C4CC4)no3)C2)nc1C#N 518579862 CFZIPXFCTKUIHH-AWEZNQCLSA-N 324.388 2.015 30 40 DEEB N#Cc1ccncc1C(=O)N1C[C@@H]2CN(c3ccccc3)C[C@@H]2C1 569939848 FIOHVHVUXPDUIK-IYBDPMFKSA-N 318.380 2.162 30 40 DEEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccs1 96060494 KHVJZFAQRHWSGU-AWEZNQCLSA-N 304.419 2.179 30 40 DEEB Cn1cnnc1[C@@H]1CCCN(C(=O)CCc2ccc(C#N)cc2)C1 44934805 NLYPOQOOMJSNMN-MRXNPFEDSA-N 323.400 2.026 30 40 DEEB COCC/N=C(\S)N1CCN(c2cccc(C)c2C)CC1 13556207 CFKRPPXOPZCLGM-UHFFFAOYSA-N 307.463 2.358 30 40 DEEB C[C@@H]1CN(c2ccc(CNc3ncccc3C#N)cn2)CCO1 52245529 WRLWOVODHBZDTR-CYBMUJFWSA-N 309.373 2.185 30 40 DEEB O=C1CSC(=S)N1/N=C\c1ccc(N2CCCC2)cc1 4676179 KVORTYUZRHVOIP-DHDCSXOGSA-N 305.428 2.481 30 40 DEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NO[C@H]1CCCCO1 65537496 KIIWTNPJFOXRQL-ZDUSSCGKSA-N 315.329 2.438 30 40 DEEB N#CCOc1ccccc1C(=O)C[C@]1(O)C(=O)Nc2ccccc21 5488123 SYOHIWOFBBPWCX-GOSISDBHSA-N 322.320 2.002 30 40 DEEB C#CC(CC)(CC)NC(=O)COc1ccc(NC(C)=O)cc1 8756008 VBSRMZHHGMTBGL-UHFFFAOYSA-N 302.374 2.332 30 40 DEEB CCCCCCCNC(=O)C(=O)NCc1ccccc1OC 408707873 SCAKIAGHYFRAHN-UHFFFAOYSA-N 306.406 2.398 30 40 DEEB CN(C)C(=O)C1(CNC(=O)Nc2cccc(C#N)c2)CCCC1 75138255 RTKPHRDVEVMKMM-UHFFFAOYSA-N 314.389 2.328 30 40 DEEB N#Cc1ccc(N2CC[C@H](OCCN3CCCCC3)C2)nc1 96483075 GXQYSPYYBGHQFY-INIZCTEOSA-N 300.406 2.034 30 40 DEEB C[C@H](Oc1ccc(C(N)=O)cc1)C(=O)Nc1ccccc1C#N 6127109 VHFDKYWVDZSOAB-NSHDSACASA-N 309.325 2.063 30 40 DEEB CNc1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)cc1 2659188 BORZYXBDDNUUJH-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB O=C1NN=C[C@H]1CCC/N=C\c1cc(Br)ccc1O 100457948 UDFIUIDTCIVMIF-KIKKFWRUSA-N 324.178 2.086 30 40 DEEB C=CC/N=C1\S[C@@H](C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 100842627 IVENNWFAMWJAKK-ICFTUWFRSA-N 324.427 2.190 30 40 DEEB N#Cc1ccnc(N2CCN(c3ncnc4sccc34)CC2)c1 44907181 XRSJPDHUHBMHKG-UHFFFAOYSA-N 322.397 2.285 30 40 DEEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48535730 SQPNJVCTWPTQBC-GXSJLCMTSA-N 311.359 2.149 30 40 DEEB C/N=C(\NCCCCCC(=O)OC)N[C@@H]1CC[C@H](SC)C1 72792106 HFGJEZLLCPXVIA-OLZOCXBDSA-N 315.483 2.169 30 40 DEEB N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CCOCC2)cc1Cl 95407749 NBYNKXWKGSPJIL-OAHLLOKOSA-N 319.792 2.039 30 40 DEEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCC 217419310 LVYKHCQENMVMHS-UHFFFAOYSA-N 312.391 2.061 30 40 DEEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CCCC1 217443673 JCTHZOWLCZJHIH-UHFFFAOYSA-N 324.402 2.204 30 40 DEEB Cc1cccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCCC2)c1 225857873 QOBNTUMIIIKODC-UHFFFAOYSA-N 322.412 2.464 30 40 DEEB Cc1cccc(Cn2c(C#N)cc(N)c2N2CCN(C)CC2)c1 225869235 DZCOWNBYTLKYQG-UHFFFAOYSA-N 309.417 2.051 30 40 DEEB Cc1ccc(NC(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1776007798 FRQUJQGUTBXYEI-UHFFFAOYSA-N 322.372 2.009 30 40 DEEB Cc1cc(C)n(CC(=O)NCCCc2ccccc2)c(=O)c1C#N 21354072 AZPCOLNRAOJHDY-UHFFFAOYSA-N 323.396 2.086 30 40 DEEB CN(C(=O)c1cccc(C#N)c1)c1nnc([C@@H]2CCOC2)s1 1348809 PGLYODYOWALHFK-GFCCVEGCSA-N 314.370 2.190 30 40 DEEB COc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O 547443 JSCDLDXDDDPKAE-VCHYOVAHSA-N 309.325 2.301 30 40 DEEB N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccco1 3293008 WWGWQAMSKSJGRX-UHFFFAOYSA-N 314.370 2.105 30 40 DEEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)cc1 3333085 UHKVTDAMDJCTIL-UHFFFAOYSA-N 308.316 2.419 30 40 DEEB Cc1c(NCCNC(=O)c2ccco2)cc(C#N)cc1[N+](=O)[O-] 71893871 KMQKCNNMTISAIF-UHFFFAOYSA-N 314.301 2.210 30 40 DEEB N/C(=N\N=C/c1ccc(-c2cccc(Cl)c2)o1)N[N+](=O)[O-] 33909121 HMLJDRVBOLMZOE-CHHVJCJISA-N 307.697 2.030 30 40 DEEB Cc1cc(/C=N/O)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 72222602 SXEAXBSOKWAZTE-WOJGMQOQSA-N 320.393 2.255 30 40 DEEB CCOC(=O)[C@H](C#N)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-] 3844551 PBTUEFPMNDZCQY-SSDOTTSWSA-N 313.653 2.327 30 40 DEEB biogenic CN(C)CCN(Cc1cccnc1)C(=O)c1cccc(CC#N)c1 79050170 KSFXFCRBCMQXGV-UHFFFAOYSA-N 322.412 2.352 30 40 DEEB CC(C)[C@@H](C(=O)[C@@H](C#N)c1ccc(F)cn1)N1CCCC1=O 80418664 BIVFRPZHURIQJD-WFASDCNBSA-N 303.337 2.044 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC 225653515 VTYBBHMDSNFEJN-MGPQQGTHSA-N 313.806 2.397 30 40 DEEB COc1c(C)cnc(CN2CCN([C@H](C#N)C(C)C)CC2)c1C 71893617 LJCVPSHZMJSHGJ-QGZVFWFLSA-N 316.449 2.373 30 40 DEEB CN(CCC#N)C[C@H](O)COc1ccccc1C(F)(F)F 71909527 PLUZIASHKHIHFK-NSHDSACASA-N 302.296 2.291 30 40 DEEB Cn1c2ccccc2c2nnc(N/N=C/c3ccncc3)nc21 5580139 RAMJJNBFWVTJQA-VCHYOVAHSA-N 303.329 2.358 30 40 DEEB CN(C(=O)c1ccc(-n2[nH]cc(C#N)c2=N)cc1)c1ccccc1 100738578 NLGAOAQNJCTMKL-UHFFFAOYSA-N 317.352 2.433 30 40 DEEB CC1(C)C[C@@]2(C)O/C(=N/Br)[C@]1(C#N)C2(C#N)C#N 100938492 JFULWUISSJWHMS-JHERJEBOSA-N 307.151 2.457 30 40 DEEB C/N=C(\c1ccccc1)N1CCN(CCc2ccccn2)CC1 25637446 GBYXXUIFETYOBZ-FMQUCBEESA-N 308.429 2.318 30 40 DEEB COc1ccc2nc(N/C(N)=N/C(=O)C(C)(C)C)nc(C)c2c1 13115779 IBRLPLZKOFPXPC-UHFFFAOYSA-N 315.377 2.246 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1Cn1cccn1 70005369 VANNRXRERBGZOL-HOCLYGCPSA-N 324.384 2.213 30 40 DEEB CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl 72281854 GPRHHEHWJLXQBU-HQJQHLMTSA-N 314.172 2.199 30 40 DEEB O=C1CC2(CCCCC2)CC(=O)C1=CNNc1ncccn1 84614810 CVRGVTGZXJLNPV-UHFFFAOYSA-N 300.362 2.160 30 40 DEEB CC/N=C(/NC)NCc1ccc(C)cc1OC[C@@H]1CCCO1 95975813 FHYNIWVBLFBCLY-HNNXBMFYSA-N 305.422 2.238 30 40 DEEB COC(=O)[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(C#N)c1 89396246 CPZDWJCMVHAYPK-OAHLLOKOSA-N 322.324 2.054 30 40 DEEB C[C@@H]1OCC[C@@H]1NC1CCC(Oc2ncccc2C#N)CC1 527350097 JXUOSWQXLNOPGK-MFNGEMCRSA-N 301.390 2.410 30 40 DEEB CN1CCN(c2nccc(C#N)n2)C[C@H]1c1ccccc1Cl 575603250 SZKMULGJWFMHGG-HNNXBMFYSA-N 313.792 2.495 30 40 DEEB C[C@H]1CCN(c2nccnc2C#N)CCN1Cc1ccccc1 96429856 JEFUWMBAPDRELD-HNNXBMFYSA-N 307.401 2.449 30 40 DEEB CC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 7615984 SCVBMAJQUUNQRE-UHFFFAOYSA-N 323.352 2.178 30 40 DEEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 5831877 ZBIDRNKQFJZAHL-ZDUSSCGKSA-N 309.749 2.271 30 40 DEEB C[C@@H]1C[C@@H](C)CN(C(=O)CN(CCC#N)Cc2ccccn2)C1 89920240 JEFXPXMGEKMYMO-HZPDHXFCSA-N 314.433 2.302 30 40 DEEB Cc1nnc(NC[C@H](O)c2ccc(F)c(F)c2)c(C#N)c1C 42098899 GKSXFCHCJSGICN-AWEZNQCLSA-N 304.300 2.389 30 40 DEEB C#CCNC(=O)[C@@H](C)Sc1nnc2cc(C)c3ccccc3n12 23408052 DAUDATHXIJWSOO-GFCCVEGCSA-N 324.409 2.421 30 40 DEEB Cc1nn(Cc2ccc(F)c3cccnc23)c(=O)c(C#N)c1C 24570165 OIBSTIYHILWZBK-UHFFFAOYSA-N 308.316 2.467 30 40 DEEB C[C@@H]1CN([C@H](C)C(=O)N(C)C2(C#N)CCCCC2)C[C@@H](C)O1 26461325 VDRQOSVOLXLPPT-RBSFLKMASA-N 307.438 2.169 30 40 DEEB N#Cc1ccc(NC(=O)C(=O)N[C@@H]2CCOc3ccccc32)cc1 48763645 VZFDYIACDKWMNV-OAHLLOKOSA-N 321.336 2.137 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2cccn2)C1 65625632 XCANJDQYWQTXSJ-HOCLYGCPSA-N 324.384 2.386 30 40 DEEB CS[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2C#N)C1 95433256 JTLAKGRPRAQTFR-UWVGGRQHSA-N 314.407 2.260 30 40 DEEB C[C@@H](NS(=O)(=O)CC1(C#N)CC1)c1ccc(F)c(F)c1 95469265 IWHWMRVWENPQKG-SECBINFHSA-N 300.330 2.249 30 40 DEEB C=C(C)C(=O)N1C[C@H]2CCN(c3ncccc3F)CC[C@H]2C1 2056224619 ZZWPKFXQISTBBD-OKILXGFUSA-N 303.381 2.472 30 40 DEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@@H]2C12CC2 4474988 ZBIPNWULXOSQEB-BHPARCMQSA-N 310.328 2.357 30 40 DEEB COc1cc(/C=N/c2ccc(F)cc2)ccc1OCC(N)=O 100384228 SBWZIWSKEPMWND-DJKKODMXSA-N 302.305 2.449 30 40 DEEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccoc1C 107803821 UQKXJXULJGEISK-CWRNSKLLSA-N 305.374 2.410 30 40 DEEB N#Cc1ccccc1OCC(=O)NCCc1ccc2c(c1)OCO2 10293535 XXARPPIJTFAPOD-UHFFFAOYSA-N 324.336 2.025 30 40 DEEB N#CCCNC(=O)CN1CCC(Cc2ccc(F)cc2)CC1 58330280 AZYWYBKTHFIYJV-UHFFFAOYSA-N 303.381 2.110 30 40 DEEB C#CCNC(=O)c1cc(C)nc2c1cnn2Cc1cccs1 39552149 LMKBKPHMUMTRKM-UHFFFAOYSA-N 310.382 2.213 30 40 DEEB CC[C@@H](N[C@@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 83032514 HNIZDCISBMLROX-ZIAGYGMSSA-N 314.345 2.205 30 40 DEEB N#Cc1cc(F)ccc1NCCNS(=O)(=O)c1ccccc1 96429150 VTNOJFFHOOAXAH-UHFFFAOYSA-N 319.361 2.088 30 40 DEEB Cc1ccc(/C(O)=N/S(=O)(=O)c2cccc(F)c2C#N)n1C 97103255 KLFYDCLWCNGXIC-UHFFFAOYSA-N 321.333 2.038 30 40 DEEB C=CCNc1nn(-c2ccc(Br)cc2)nc1C#N 256045754 AVKFUSMSOUUOPJ-UHFFFAOYSA-N 304.151 2.499 30 40 DEEB CCOC(=O)c1cnn(Cc2ncc(C)c(OC)c2C)c1C#N 253425474 CTRMAAZSUCBABW-UHFFFAOYSA-N 314.345 2.000 30 40 DEEB COc1ccc(/C=C/C(=O)C(CN(C)C)CN(C)C)cc1OC 1582568 WPVFLUXMRUARBD-VQHVLOKHSA-N 320.433 2.026 30 40 DEEB Cc1cccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1 17053207 YPEDINWEPYWRBL-VXLYETTFSA-N 315.352 2.207 30 40 DEEB N#Cc1ccc(NCCNC(=O)C2(c3ccccc3)CC2)nc1 31539775 YINPWPBJLGOMBE-UHFFFAOYSA-N 306.369 2.213 30 40 DEEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1O 18195693 MMKMXEFGCRMEAI-OAHLLOKOSA-N 312.329 2.014 30 40 DEEB C#CCN1CCC(C(=O)N[C@@H]2CCc3cc(F)ccc32)CC1 70003836 LAZNNQZUEKHGJN-QGZVFWFLSA-N 300.377 2.274 30 40 DEEB Cc1csc(CNC(=O)NCc2ccc(C#N)cc2F)n1 69626248 SJIPZDUOWIELQL-UHFFFAOYSA-N 304.350 2.462 30 40 DEEB N#Cc1ccc(CNC(=O)c2c[nH]c3ccccc3c2=O)c(F)c1 75584301 SMZZNIFSFWZUJJ-UHFFFAOYSA-N 321.311 2.469 30 40 DEEB CC(C)N(C(=O)CON=C1CCC2(CC1)OCCO2)C(C)C 84575436 SUMMDULDPMKFJT-UHFFFAOYSA-N 312.410 2.322 30 40 DEEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cnn(-c2ccccc2F)c1 78949043 INPTZDQSWQZOPA-ONGXEEELSA-N 323.349 2.313 30 40 DEEB C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@H](C)[C@H](OC(C)=O)C[C@@H]12 1565450 HDGJZUYCLFNJBX-MZORAGNBSA-N 306.358 2.351 30 40 DEEB biogenic CCOC(=O)c1c(N)c(C#N)c2c(c1C(=O)OCC)CC(C)=C2 5393419 HRDOWFQDBFFHBE-UHFFFAOYSA-N 314.341 2.453 30 40 DEEB COc1ccccc1[C@@H](O)CNC(=O)Nc1ccc(C#N)cc1 31098221 HTXWSOPVNZIZKN-HNNXBMFYSA-N 311.341 2.422 30 40 DEEB Cc1cnn([C@@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1 69592219 COZNSMMVBIZMJJ-MRXNPFEDSA-N 324.384 2.306 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccoc1 547138 KENXSVKPYZUWFP-GFCCVEGCSA-N 317.341 2.380 30 40 DEEB COc1cc(/C=N/Nc2ocnc2C#N)cc(OC)c1OC 26770270 BPZFRHVIUQRTTD-REZTVBANSA-N 302.290 2.018 30 40 DEEB Cc1cc(NC(=O)c2cnc3onc(C)c3c2)n(CCC#N)n1 58282787 SGYJFDYNGBXHGK-UHFFFAOYSA-N 310.317 2.202 30 40 DEEB N#Cc1cc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)ccc1F 78479159 IYGNBSAADJHHEK-LBPRGKRZSA-N 315.348 2.284 30 40 DEEB N#CC1(NC(=O)CCSc2ccc(F)cc2)CCOCC1 96406431 VJEUOVDZTMRKGO-UHFFFAOYSA-N 308.378 2.497 30 40 DEEB N#Cc1cc(NC(=O)C(=O)NC[C@H]2CC=CCC2)ccc1F 72254847 IKXJHPLSVKUNIK-NSHDSACASA-N 301.321 2.108 30 40 DEEB N#Cc1ccc(S(=O)(=O)/N=C(\O)COC2CCCC2)cc1 48503428 HUNGJWHYDKVPKK-UHFFFAOYSA-N 308.359 2.163 30 40 DEEB CCOc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 7384827 LPSXDIWQTBSKGC-UHFFFAOYSA-N 311.341 2.013 30 40 DEEB CN(/N=C/c1cccs1)C1=NS(=O)(=O)c2ccccc21 88967 ZEGPZQCJZRWHQZ-NTEUORMPSA-N 305.384 2.163 30 40 DEEB N#Cc1ccc(N2CCN(c3oc(C4CC4)nc3C#N)CC2)nc1 47461168 JRELZHBKCHVDAK-UHFFFAOYSA-N 320.356 2.017 30 40 DEEB N#Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1 12844563 AZYSAUATECCOGN-UHFFFAOYSA-N 318.336 2.297 30 40 DEEB N#Cc1cc(Cl)ccc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 68658316 PJVVSJCLLGMRDC-HNNXBMFYSA-N 319.792 2.039 30 40 DEEB CC(C)COC(=O)N1CCC(C(=O)N(C)[C@H](C)CC#N)CC1 69809326 NNIYSBNMWODJJE-CYBMUJFWSA-N 309.410 2.252 30 40 DEEB CN(CC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3)c1ccc(C#N)cn1 65924625 CKGGNMZLRDJGGA-RYTJFDOTSA-N 324.428 2.427 30 40 DEEB Cc1cccc(-n2c(N)c(C#N)c3c(c2=O)COC(C)(C)C3)c1 6661160 IITVUFGTCDSCOJ-UHFFFAOYSA-N 309.369 2.451 30 40 DEEB CC(C)n1cnc(S(=O)(=O)N[C@H](C#N)c2ccccc2F)c1 92386677 GZPMYQRQXRUSAC-CYBMUJFWSA-N 322.365 2.146 30 40 DEEB C=CCN/C(=N/C)NCc1ccc(C)cc1OC[C@H]1CCOC1 97021824 LLYFBCUHVLHQBI-HNNXBMFYSA-N 317.433 2.261 30 40 DEEB N#CC1(NC(=O)CCCOc2cccc(F)c2)CCOCC1 96406428 WNGDAOAFNQDXBM-UHFFFAOYSA-N 306.337 2.174 30 40 DEEB N#Cc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)no2)nc1 84403206 HIBQWHGHYBZAQC-UHFFFAOYSA-N 323.287 2.072 30 40 DEEB N#Cc1cc(F)c(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)c(F)c1 95447894 RXUDTPYWKQOSTA-HOCLYGCPSA-N 314.291 2.225 30 40 DEEB C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)N1C[C@@H](C)O[C@H](C)C1 31663897 KHKGZFCAQZUPGU-BFHYXJOUSA-N 316.405 2.177 30 40 DEEB CCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C 97229890 FACOBDTWWQKFTE-UHFFFAOYSA-N 312.458 2.161 30 40 DEEB Cc1ccc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)s1 54838671 USJOTZDJSXWREK-UHFFFAOYSA-N 312.398 2.286 30 40 DEEB CCOC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C#N)CC1 24153455 DGKSNPTXDQWPEU-UHFFFAOYSA-N 318.333 2.499 30 40 DEEB N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2 75948 XVZQYUNMTXSPRX-UHFFFAOYSA-N 310.382 2.081 30 40 DEEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(C#N)cc2)c1 2631752 YFCOCRGJILSCNL-WOJGMQOQSA-N 313.382 2.488 30 40 DEEB C=CCNC(=S)N/C=C(\C(C)=O)C(=O)Nc1ccccc1C 104301669 BVJXLQZTWBNPOR-JLHYYAGUSA-N 317.414 2.057 30 40 DEEB N#Cc1cc(C(=O)c2ccccc2O)cn(-c2nccs2)c1=O 3262628 ZFTRCKXDSNNHLN-UHFFFAOYSA-N 323.333 2.102 30 40 DEEB aggregator C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@H]12 409304142 JESJUXKVZWFTPV-DVZHBHJUSA-N 314.728 2.045 30 40 DEEB CN(C)C(=O)COc1ccccc1C(=O)Nc1cccc(C#N)c1 17339667 NQSCIVOESYYWPD-UHFFFAOYSA-N 323.352 2.278 30 40 DEEB C=CCNC(=O)c1cc2cc(Br)ccc2oc1=O 5382773 PXBAVPMQSYEJIY-UHFFFAOYSA-N 308.131 2.471 30 40 DEEB COc1ccc(Br)cc1CC(=O)NC(C)(C)C#N 96426458 WNPOOXSBLYTIRJ-UHFFFAOYSA-N 311.179 2.419 30 40 DEEB C=CCCn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C 96419519 QZUFEKUVCJBPNX-UHFFFAOYSA-N 323.418 2.490 30 40 DEEB CCS[C@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C 62716264 LIJJXUINEAIESQ-INIZCTEOSA-N 319.382 2.192 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)/C=C/c2ccco2)C1 225479022 NJFNZIYJZUUAHQ-VBROQKIQSA-N 324.340 2.024 30 40 DEEB CCCN(CC#N)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 96503086 JINKGDJEQZXISI-UHFFFAOYSA-N 322.217 2.500 30 40 DEEB CN1CC[C@]2(CN(Cc3ccccc3C#N)CC(F)(F)C2)C1=O 585093373 SEPNDQBNGALLIQ-INIZCTEOSA-N 319.355 2.248 30 40 DEEB Cn1cc(NC(=O)CSCc2ccc(C#N)cc2)ccc1=O 48366390 OBJPWVKXAJDBLX-UHFFFAOYSA-N 313.382 2.129 30 40 DEEB N#Cc1cccnc1NC[C@H](c1ccccc1)N1CCOCC1 29525975 ANNRPNKGAJDFRV-QGZVFWFLSA-N 308.385 2.439 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C\c1cccc2ccccc12 102797063 SYFNHMPPJCTHLW-WCIYCAAESA-N 318.332 2.112 30 40 DEEB COCc1ccccc1CNS(=O)(=O)c1cccc(C#N)c1 28055512 GTVARMNJMUMFPN-UHFFFAOYSA-N 316.382 2.183 30 40 DEEB N#Cc1cccc(CNC[C@@H](O)COc2ccc(F)cc2)c1 48367646 UFLDAGLOMFXIHT-MRXNPFEDSA-N 300.333 2.227 30 40 DEEB C[C@H](SCc1ccccc1)C(=O)NC1(C#N)CCOCC1 96406415 POKKHRRWKVGWNC-ZDUSSCGKSA-N 304.415 2.497 30 40 DEEB Cc1cc(C)c2ncc(C#N)c(NCCS(C)(=O)=O)c2c1 78654786 NGBQBFGPTULTNJ-UHFFFAOYSA-N 303.387 2.180 30 40 DEEB N#Cc1cccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)c1 75018337 BRCFWQNJTPMCHB-UHFFFAOYSA-N 311.385 2.033 30 40 DEEB C=CCNC(=O)c1ccc(NCc2nccn2CC(C)C)nc1 89856769 FNPGLHBAJMOPCH-UHFFFAOYSA-N 313.405 2.462 30 40 DEEB C[C@@H]1C[C@@H]1c1ccc(CN(CC(=O)NCCC#N)C2CC2)o1 30152638 ZIOMQKATQSWKIT-DOMZBBRYSA-N 301.390 2.397 30 40 DEEB COc1cc(/C(C)=N/Nc2ccccn2)ccc1OCC(=O)O 7993799 RHXZSSJWFAWFLO-WOJGMQOQSA-N 315.329 2.390 30 40 DEEB Cc1occc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 17843605 PCZGHWGPDRUEGE-UHFFFAOYSA-N 309.369 2.418 30 40 DEEB C=C1C[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H](C1)N2C 102962790 AVOJQKKMOHRDQQ-BPUTZDHNSA-N 307.415 2.492 30 40 DEEB O=[N+]([O-])c1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2)cc1 1703435 ATVMLALNRDJPQK-UHFFFAOYSA-N 321.314 2.310 30 40 DEEB C=C(Cl)CS(=O)(=O)Cc1cccc(C(=O)N(C)C)c1 63965051 DAWGBDYMPZYBHS-UHFFFAOYSA-N 301.795 2.056 30 40 DEEB Cc1nn(CCOc2ccccc2Cl)c(=O)c(C#N)c1C 7442230 MGEAVEWEKUVNAH-UHFFFAOYSA-N 303.749 2.464 30 40 DEEB CCC[C@H](C#N)NC(=O)c1cc(I)c[nH]1 72285792 YLAJTVJEBXVTDN-MRVPVSSYSA-N 317.130 2.041 30 40 DEEB CC(C)N(CCNC(=O)NCc1cc(C#N)ccc1F)C1CC1 78941352 HPMPQEWYQKARLB-UHFFFAOYSA-N 318.396 2.369 30 40 DEEB N#C[C@@H](NC(=O)/C=C/c1ccnc2ccccc12)[C@@H]1CCOC1 95398299 JGCRHPMRQWEKLO-SCYVGKGRSA-N 307.353 2.293 30 40 DEEB Cc1ccc(C)c(/C=N/NC2=NS(=O)(=O)c3ccccc32)c1 95481757 YVUPMOQRWDQFBH-LICLKQGHSA-N 313.382 2.376 30 40 DEEB CCOc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409405184 NBCZFXJIKGQKGT-GVAFMPQTSA-N 310.353 2.226 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C\c2ccc3c(c2)OCCO3)nc1 36478563 MFXHLERXDKVKSG-PXNMLYILSA-N 300.274 2.207 30 40 DEEB O/C(=N/Cc1ccc2c(n1)CCCC2)[C@@H]1CCc2nncn2C1 329025356 VFGPDIQTSLNOHG-CYBMUJFWSA-N 311.389 2.271 30 40 DEEB CC(C)(C)OC(=O)N1CCC[C@@H](Cn2cnc(C#N)c2C#N)C1 195565553 PUTQAWMEALKUHU-GFCCVEGCSA-N 315.377 2.274 30 40 DEEB C=CCN1CCN([C@H](CCC)c2nnnn2C2CCCC2)CC1 19501866 OGNIXYDXQZDQIZ-MRXNPFEDSA-N 318.469 2.433 30 40 DEEB COc1ccc(C#N)cc1NC(=O)NCc1cccnc1OC 50108298 ZNZZLRCDMDYNLB-UHFFFAOYSA-N 312.329 2.292 30 40 DEEB N#Cc1cccc(CN2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1 108533704 NWLHDHWJZXYHSV-OALUTQOASA-N 311.429 2.243 30 40 DEEB O=[N+]([O-])c1cc(/C=N/c2ncccc2O)c(O)c([N+](=O)[O-])c1 3114045 HBEJFMMXRWJVCQ-MKMNVTDBSA-N 304.218 2.060 30 40 DEEB Nc1nc2c(c(=O)[nH]1)[C@@H]([C@H]1CC=CCC1)C1=C(CCCC1=O)N2 20673895 ZKPLFAIWQXDXGQ-CABZTGNLSA-N 312.373 2.225 30 40 DEEB CN/C(=N\Cc1ccn(C2CCCC2)n1)NCc1ccco1 178996140 HFHYMMCUDJORMJ-UHFFFAOYSA-N 301.394 2.456 30 40 DEEB COc1ccc(C(=O)/N=C(\N)Nc2nc3ccccc3o2)cc1 13110643 NBHVHLPLQHSPON-UHFFFAOYSA-N 310.313 2.403 30 40 DEEB C[C@H]1CCCC[C@H]1NC(=O)CO/N=C/c1ccc2c(c1)OCO2 6949507 WSXRZKAPVWCLIS-GYICAMFKSA-N 318.373 2.461 30 40 DEEB CC[C@@H](O)[C@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C 89942815 OTASWUFVYLUEGF-HUUCEWRRSA-N 322.430 2.181 30 40 DEEB CCn1cnnc1CN/C(=N/C)NC[C@@H](C)c1ccc(C)cc1 95406389 NWZQJQHCNCESPX-CQSZACIVSA-N 314.437 2.075 30 40 DEEB CS(=O)(=O)/N=C(\O)c1cnc(Cc2ccc(F)cc2)s1 66229804 XRUDPYOGXKICCM-UHFFFAOYSA-N 314.363 2.137 30 40 DEEB COc1cccc(CNC2CCN(c3ccc(C#N)cn3)CC2)n1 225636176 PELQFZAHTLTYDH-UHFFFAOYSA-N 323.400 2.115 30 40 DEEB C=CCN1CCC(NC(=O)N[C@@H](C)Cc2c(C)noc2C)CC1 96415561 YCJUQYDSDCAKCB-LBPRGKRZSA-N 320.437 2.172 30 40 DEEB N#CCN1CCC(CNC(=O)[C@@H]2CSc3ccccc32)CC1 96449636 WHJIIXDIFGIJOZ-OAHLLOKOSA-N 315.442 2.228 30 40 DEEB C=CC[C@@H](CC)NC(=O)N[C@H]1CCCN(c2ccnn2C)C1 252488201 INHYOHAQXPPFLB-KGLIPLIRSA-N 305.426 2.043 30 40 DEEB CC(C)(C)[C@@H](CCO)NC(=O)NCc1ccc(C#N)cc1F 162998074 XNAPTAHMMIRMSA-CQSZACIVSA-N 307.369 2.294 30 40 DEEB O=C(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccco1 5444996 AOKYHEBGIBDDBS-NTUHNPAUSA-N 304.218 2.377 30 40 DEEB O=C(Nc1ccc(F)cc1)C(=NO)C(=O)Nc1ccc(F)cc1 1410199 DEFHOUMYKQDXJC-UHFFFAOYSA-N 319.267 2.372 30 40 DEEB C=CCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 15508893 SYMPOXMYBKNQOX-UHFFFAOYSA-N 317.414 2.098 30 40 DEEB CCN(c1cccnc1)S(=O)(=O)Cc1cccc(C#N)c1 71888405 ONUJYRVJFTXUJN-UHFFFAOYSA-N 301.371 2.310 30 40 DEEB O=C(NCC#Cc1ccccc1)N(CCCO)Cc1ccncc1 89821640 YGMALTMKNXYAID-UHFFFAOYSA-N 323.396 2.027 30 40 DEEB CN1/C(=C\C(=O)Cn2cnc(C#N)n2)C(C)(C)c2ccccc21 32885760 NPRYWNYOUZLMFY-NVNXTCNLSA-N 307.357 2.030 30 40 DEEB COc1ccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)cc1 130547839 VDPUEEDXELYTGH-WFASDCNBSA-N 308.403 2.446 30 40 DEEB Cc1ccc(-c2nc(CC(=O)N(CC#N)CC#N)cs2)o1 58197501 QOSPKYHGEPHXCX-UHFFFAOYSA-N 300.343 2.130 30 40 DEEB O=C(/C=C\c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO 29069864 NCNRHFGMJRPRSK-KTKRTIGZSA-N 318.354 2.006 30 40 DEEB CCN1CCN(c2oc(COc3ccccc3)nc2C#N)CC1 108334 IANXFPTVJJZCIJ-UHFFFAOYSA-N 312.373 2.267 30 40 DEEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)c(OC)c1 147739 BQLSVZUCIFAEJE-OAHLLOKOSA-N 314.345 2.173 30 40 DEEB Cc1ncsc1C(=O)NCCNc1cccc(F)c1C#N 53469380 FMMDBNZLBMRASE-UHFFFAOYSA-N 304.350 2.304 30 40 DEEB N#Cc1ccc(C[C@@H](C(=O)O)N2Cc3ccccc3C2=O)cc1 1406326 PCNFQVOLAQTFOU-INIZCTEOSA-N 306.321 2.210 30 40 DEEB Cc1cc(NC(=O)c2ccc(NC3CC3)nc2)n(CCC#N)n1 58297991 BRVFPZIOZUTFMX-UHFFFAOYSA-N 310.361 2.327 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1 4380889 WHEHBOHPKPYEGW-AWEZNQCLSA-N 302.330 2.052 30 40 DEEB Cc1cc(C)c(OCC(=O)Nc2nc(C#N)c(C#N)[nH]2)c(C)c1 26276195 KSXYJJYCKDSPNQ-UHFFFAOYSA-N 309.329 2.096 30 40 DEEB COc1csc(C(=O)N2CCN([C@@H](C#N)C(C)C)CC2)c1 78974330 QGBJUFGBEZXFGD-ZDUSSCGKSA-N 307.419 2.063 30 40 DEEB CCc1nc(CC)n(Cc2nnc(-c3ccc(C#N)cc3)o2)n1 83830372 MUYOPAMOAICSNA-UHFFFAOYSA-N 308.345 2.373 30 40 DEEB COCCCn1ccc(N/C(O)=N/[C@@H]2CC(C)(C)OC2(C)C)n1 330757407 XZCAMERNKZMHHP-GFCCVEGCSA-N 324.425 2.592 30 40 DEEB CC(C)[C@@H](C)NC(=O)C1CCN(c2ncccc2C#N)CC1 58180059 IFDGGSWKZWILDR-CYBMUJFWSA-N 300.406 2.330 30 40 DEEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccco2)C1=O 409084419 BPBHRBRSJYWULI-NTMALXAHSA-N 321.354 2.237 30 40 DEEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(F)c1 4716233 QLMTZZKQHVZWDD-AWEZNQCLSA-N 314.320 2.435 30 40 DEEB O=C1CC(c2cccs2)CC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1 9287757 ZYTFFIBJHUTQML-RYUDHWBXSA-N 316.426 2.479 30 40 DEEB CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 72293835 OMXFKVNEECXALN-DGCLKSJQSA-N 323.374 2.234 30 40 DEEB Cc1ccc([C@H](O)C/N=C(/N)NCCc2cccs2)cc1 72272503 WFWVPIBAGQLFHE-OAHLLOKOSA-N 303.431 2.237 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(Cl)c1 409408102 PEQGMFDIDGVSDH-AUZPSNTRSA-N 300.745 2.481 30 40 DEEB CC(C)CCS(=O)(=O)/N=C(\O)c1cccc2c1OCCO2 78985845 OJQCVYYLDZWHKJ-UHFFFAOYSA-N 313.375 2.138 30 40 DEEB COc1ccccc1-c1n[nH]c(/N=C(\O)c2[nH]nc3c2CCC3)n1 95473874 KZHMVHIBUOWRFK-UHFFFAOYSA-N 324.344 2.328 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2C1 96082352 JHPPYKNTPLFHPN-GDBMZVCRSA-N 320.458 2.026 30 40 DEEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 1569984099 RONQVEAZNZIVHW-GSAXKUOUSA-N 314.425 2.463 30 40 DEEB CCOC(=O)[C@H]1C[C@H](C(=O)OCC)/C(=N/c2ccccc2)C1=O 4683270 BCXHWLRGPPABRC-VJXYMYKGSA-N 317.341 2.091 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1 100058652 VKSJUYUXEFCNPJ-FFQNALBMSA-N 322.364 2.226 30 40 DEEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)CC3(OC)CCC3)[C@@H]2C1 1565554761 ZKSLCGPWRGOQLO-ARFHVFGLSA-N 323.433 2.154 30 40 DEEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccc(Cl)cc1 102437128 PAQSKZORHLFIQJ-CNELAYHGSA-N 309.749 2.271 30 40 DEEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccc(F)cc1 5020348 JRTKBMQLCUKCIE-UHFFFAOYSA-N 322.343 2.414 30 40 DEEB CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 6596344 UDADIIACIUQSDV-DGCLKSJQSA-N 319.430 2.079 30 40 DEEB CN(C)c1nc(N)nc(CSc2ccc(C#N)cc2Cl)n1 83855394 CRKHBGGUGDTYOW-UHFFFAOYSA-N 320.809 2.337 30 40 DEEB COCCOCC(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl 79049664 AABZTSAQWRTGEZ-NSHDSACASA-N 317.172 2.337 30 40 DEEB C=CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)C(=O)NC1=S 408901663 AEUDLJQQEWSJDT-NCPBJGSTSA-N 312.394 2.446 30 40 DEEB C=CCNC(=O)CN(c1ccc(N2CCOCC2)cc1)C(C)C 78393998 XKAJCOWVFFRLCH-UHFFFAOYSA-N 317.433 2.040 30 40 DEEB C=CCNS(=O)(=O)c1ccc(N[C@H](C)CC)c(C(=O)O)c1 217567483 SYRGEQUSKLOZQK-SNVBAGLBSA-N 312.391 2.060 30 40 DEEB CC(C)(C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198024061 UAYRUTJZLGGXBD-UHFFFAOYSA-N 304.199 2.365 30 40 DEEB O=[N+]([O-])c1cc(/C=N\Nc2ccccn2)c(O)c([N+](=O)[O-])c1 103891243 MRMSITJFCDXBLY-AUWJEWJLSA-N 303.234 2.050 30 40 DEEB CC[C@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 83032507 HNIZDCISBMLROX-KBPBESRZSA-N 314.345 2.205 30 40 DEEB N#CC1(C(=O)N2CCCN(c3nccs3)CC2)CCCC1 65463934 RUHGMJKWVHNQCM-UHFFFAOYSA-N 304.419 2.266 30 40 DEEB N#Cc1ccccc1OCC(=O)NCCOc1ccccc1F 6559849 CRZKHYNZAAHICJ-UHFFFAOYSA-N 314.316 2.271 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2O)C1=O 4691578 GTDANRUICDBNNK-JXMROGBWSA-N 323.146 2.233 30 40 DEEB C=CCN1C(=O)/C(=C/c2c(C)cc(C)cc2C)C(=O)NC1=S 408902842 MBVZENUWOYSBBV-NTEUORMPSA-N 314.410 2.425 30 40 DEEB CS[C@@H](C)CC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 89894566 DFSXYRQXTJMACH-NWDGAFQWSA-N 312.435 2.402 30 40 DEEB C#CCOc1ccc([C@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)cc1 524733448 SLLOIYBUNTYWLM-OAHLLOKOSA-N 323.348 2.147 30 40 DEEB CC/C(=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 508014 DIXAWOKKVCXKMB-YBEMTRGBSA-N 307.390 2.104 30 40 DEEB Cc1sc(NC(=O)CCNC(=O)[C@@H]2C[C@H]2C)c(C#N)c1C 33150904 JOWCDHQNIJYACA-LDYMZIIASA-N 305.403 2.337 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1cc(C)n(-c2ccccc2F)c1C 103508167 KGZRIZZLAZCQBM-CYBMUJFWSA-N 313.332 2.302 30 40 DEEB N#Cc1ccnc(N2CCN(c3cccc(F)c3C#N)CC2)c1 24202414 KSLBOTXZQCVUIZ-UHFFFAOYSA-N 307.332 2.291 30 40 DEEB C=CCn1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1=O 1400211 DYYROVCPHPFWHF-UHFFFAOYSA-N 311.341 2.245 30 40 DEEB N/C(=N\OCC(=O)Nc1cccc(F)c1)c1ccc(F)cc1 29464493 YUKUQCMWETWCJR-UHFFFAOYSA-N 305.284 2.240 30 40 DEEB COc1cc(C(C)=O)ccc1OCC(=O)NC1(C#N)CCCC1 6590713 IUGQOYKRHATCMN-UHFFFAOYSA-N 316.357 2.229 30 40 DEEB Cc1noc(C)c1COc1ccc(CC(=O)OCC#N)cc1 4880904 NZIDOGXGDMZOIZ-UHFFFAOYSA-N 300.314 2.480 30 40 DEEB N#CC1(C(=O)NC[C@H](O)Cc2ccc(F)cc2F)CCCC1 97136771 MTMAFRNWLOVGCW-CYBMUJFWSA-N 308.328 2.068 30 40 DEEB N#Cc1ccc(COc2cccc(N3CCNCC3)n2)c(F)c1 2362797628 WVKIEEVFGCAMFO-UHFFFAOYSA-N 312.348 2.081 30 40 DEEB COc1cc(C#N)ccc1CN1CCOC[C@H]1c1cccn1C 131665707 YMYVFJJYTZINTN-KRWDZBQOSA-N 311.385 2.479 30 40 DEEB C[C@H](CC#N)N1CCN(c2ccc(Br)cn2)CC1 47266137 OPDXIBBZRWJCDP-LLVKDONJSA-N 309.211 2.268 30 40 DEEB COc1ccc(C#N)cc1Cn1nc(C(F)(F)F)ccc1=O 95437157 XHLSKSMXULECKO-UHFFFAOYSA-N 309.247 2.191 30 40 DEEB N#Cc1cccc(CN2CCC[C@@H]2C(=O)NCc2ccco2)c1 37171516 QKMRSRYOOZARRP-QGZVFWFLSA-N 309.369 2.432 30 40 DEEB COc1cc(/C=N/c2ccc(C(N)=O)cc2)ccc1OC(C)=O 288283 PVECMWRYTRPWNQ-VXLYETTFSA-N 312.325 2.470 30 40 DEEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2O)c2ccccc21 299859 VXIIGLIUIMISRX-LJQANCHMSA-N 323.348 2.385 30 40 DEEB Cc1n[nH]c(S[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)n1 11707381 CLUAWFCLLFKTML-SNVBAGLBSA-N 307.423 2.279 30 40 DEEB N#CC1(c2ccccc2)CCC(N[C@H]2CCS(=O)(=O)C2)CC1 8328874 PNBGXURHEOBTIP-CGZBRXJRSA-N 318.442 2.167 30 40 DEEB Cc1cc(NC(=O)[C@@H](C)O/N=C(\N)c2ccc(Cl)cc2)no1 21702307 UTDQZQSYGPKNSS-SECBINFHSA-N 322.752 2.301 30 40 DEEB CCN(CC)c1oc(/C=C2/SC(=S)N(C)C2=O)nc1C#N 27025552 MKQZMEBUKHZSLQ-RMKNXTFCSA-N 322.415 2.223 30 40 DEEB N#CCSc1nc2ccccc2c(=O)n1Cc1cccnc1 28343655 WXOIEGQAGWBOFX-UHFFFAOYSA-N 308.366 2.455 30 40 DEEB C[C@@H]1SC(N/N=C/c2ccc(Br)cc2)=NC1=O 6007965 LPUPNRHGLZLIRM-PQHBYJLHSA-N 312.192 2.391 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccco2)cc1 7951187 CAJOXPAAXHAWFA-RVDMUPIBSA-N 308.359 2.381 30 40 DEEB C=C(C)CN(CC)C(=O)N[C@@H]1CCCN(c2cccnc2)C1=O 96011036 PQGYRUMOIDGJDX-OAHLLOKOSA-N 316.405 2.185 30 40 DEEB Cc1nc(Nc2nc(C)c3ccccc3n2)[nH]c(=O)c1CC#N 20673266 IGYYJIOHMRYHNX-UHFFFAOYSA-N 306.329 2.140 30 40 DEEB CC(C)(C)OC(=O)N1CCCN(c2cc(C#N)ccn2)CC1 44676278 YODWRULSTJVOKA-UHFFFAOYSA-N 302.378 2.400 30 40 DEEB CO[C@@H]1CC[C@@H](Sc2cccc[n+]2CC(C)=O)C[C@H]1OC 5707485 OYUUMPVEZXSEBN-RBSFLKMASA-N 310.439 2.238 30 40 DEEB CC1(C)C[C@]2(C)O[C@@H]2[C@@]2(N3CCOCC3)[C@H]1C2(Cl)Cl 255004043 LENBNQSXDZTTGX-UKJIMTQDSA-N 306.233 2.449 30 40 DEEB Cc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1 3292961 YJWAIERCHXIAAK-UHFFFAOYSA-N 310.357 2.223 30 40 DEEB C[C@@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccccc1)C(=O)O 3168879 ORCBEVYWESFWGQ-UYAOXDASSA-N 323.392 2.075 30 40 DEEB COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC 541637 FCVKDGZDUJYPSH-UHFFFAOYSA-N 315.329 2.067 30 40 DEEB Oc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1 4279459 OBNJAHDNGMXYCP-RQZCQDPDSA-N 304.313 2.429 30 40 DEEB COc1ccccc1CNC(=O)COC(=O)c1ccc(C#N)cc1 4966417 BUUHQZJKGATQLV-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB C=CCn1c(C)cc(C(=O)CN(C)[C@@H](C)C(=O)OCC)c1C 79099621 PPXRESMVYIKXIS-AWEZNQCLSA-N 306.406 2.357 30 40 DEEB C=CCNCc1cc2c(C)nn(-c3ccc(F)cc3)c2[nH]c1=O 12290143 YIBFCKCVGBELPQ-UHFFFAOYSA-N 312.348 2.437 30 40 DEEB NC(=S)N/N=C1/c2ccccc2[C@H]2Nc3ccccc3N[C@@H]12 5590402 OFQNHPHZHAPBRM-TZHJMBIVSA-N 309.398 2.185 30 40 DEEB COc1ccc(-c2nc(-c3cccnc3)[nH]c(=O)c2C#N)cc1 40542906 WVKKUAADTUERLI-UHFFFAOYSA-N 304.309 2.379 30 40 DEEB C=C(C)CN(CC)C(=O)CSc1nc2nc(C)cc(C)n2n1 41099140 UWFSFWICWZYKGE-UHFFFAOYSA-N 319.434 2.258 30 40 DEEB C=C(C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1 2031690 HNFSQQPBCHYZKE-LJQANCHMSA-N 313.397 2.091 30 40 DEEB in-vitro C[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100807815 ZGSIUXJGHMMDAO-HQHYIBOGSA-N 306.325 2.456 30 40 DEEB CCOc1cccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)c1 102786801 SCCKSQOVKDHMOW-WAVCKPEOSA-N 300.310 2.314 30 40 DEEB C=CCN1CC[C@H]2OCCC[C@@]2(COCC2CCOCC2)C1 107771426 DQLFWGAHPGMRJM-MSOLQXFVSA-N 309.450 2.487 30 40 DEEB C[C@](C#N)(NC(=O)COC(=O)c1cccc(Cl)c1)C1CC1 5981025 GCCMIECICHIBHE-OAHLLOKOSA-N 306.749 2.305 30 40 DEEB C#CCNC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N 19359367 IDJTWMMKWFGPOJ-UHFFFAOYSA-N 313.304 2.122 30 40 DEEB C=CCOc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1OC 89429192 IQOPAKYZSPUWEI-ZDUSSCGKSA-N 319.357 2.197 30 40 DEEB N#Cc1c(Cn2c(-c3ccccn3)noc2=O)cn2ccccc12 89884677 KLVYHMSACOBWNS-UHFFFAOYSA-N 317.308 2.071 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C\C2CCC(O)CC2)c([N+](=O)[O-])c1 43761752 GKYBDGFKUXURPP-ZSOIEALJSA-N 308.294 2.452 30 40 DEEB C=CCO[C@@H]1CC2(CCN(C(=O)CO)CC2)c2cc(C)ccc21 96079400 GDPSOQHPNZVITO-QGZVFWFLSA-N 315.413 2.495 30 40 DEEB C[C@H](NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccc(C#N)cc1 26118603 UTEMPDLHSYAWHZ-NSHDSACASA-N 321.336 2.380 30 40 DEEB CCCCCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 2189346 OZCIZQISBZORLC-UHFFFAOYSA-N 312.801 2.058 30 40 DEEB CCn1ccc(=O)nc1SCCOc1ccccc1C#N 58323410 KCQHJDWZSXOQAS-UHFFFAOYSA-N 301.371 2.306 30 40 DEEB C=CCNc1nc(N)c(C(=O)c2cccc([N+](=O)[O-])c2)s1 2379970 LDOOUPSIRAPDLT-UHFFFAOYSA-N 304.331 2.462 30 40 DEEB in-vitro C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@@H](C)C[C@H](C)C2)n1 4306034 GCPIFLXZXHQPIE-UWVGGRQHSA-N 306.370 2.047 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nnnn1-c1ccc(C)c(C)c1 15030127 VKRMEHJKMVAAAW-GFCCVEGCSA-N 317.418 2.062 30 40 DEEB COc1ccc2c(c1)CCC[C@@H]2CNS(=O)(=O)CCCC#N 97144917 OUWKDLLKLQXRRI-CQSZACIVSA-N 322.430 2.338 30 40 DEEB C=C(Cl)CS(=O)(=O)NC[C@@H]1CCN(C)c2ccccc21 195578757 DTJGTQHNAVCCHC-LBPRGKRZSA-N 314.838 2.282 30 40 DEEB CCc1nnc(Sc2nc3ncccn3n2)c(C#N)c1CC 95411905 ZPUPMHGSMUODJX-UHFFFAOYSA-N 311.374 2.062 30 40 DEEB CC(C)(C)Sc1cc(C/N=C(/N)N2CCOCC2)ccn1 97232832 KXARWFNOSYRORN-UHFFFAOYSA-N 308.451 2.119 30 40 DEEB C#CCNC(=O)c1c(-c2ccc(Cl)cc2)noc1[C@H](C)O 253408627 YJRDHYGMDJLMAM-VIFPVBQESA-N 304.733 2.411 30 40 DEEB biogenic,in-vitro CCOc1ccc(CC(=O)NCC#CCN2CCCCC2)cc1 75164766 GZGSIBVOFNNZMO-UHFFFAOYSA-N 314.429 2.233 30 40 DEEB CCC[C@@H](C)NC(=O)[C@@H]1CCCN(c2ncccc2C#N)C1 50934024 FWJNBCCGOPGXKM-UKRRQHHQSA-N 300.406 2.474 30 40 DEEB Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCC3)no1 99230 RZVWYJJYGVDSHM-UHFFFAOYSA-N 314.370 2.469 30 40 DEEB N#Cc1ccc(OCCCn2nnc3ccccc3c2=O)cc1 47496037 JADCKPQHVRRRLY-UHFFFAOYSA-N 306.325 2.132 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)c1cnn(C)c1-n1cccc1 25105009 PBKROVGLEBKUIC-UHFFFAOYSA-N 319.368 2.355 30 40 DEEB COc1cccc(/C=N\NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1O 104213888 ZHGCJBOHOQMSQH-IVZDDZPRSA-N 319.430 2.387 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2ccnc2)C1 69930006 FZJFKCJMGIKDHI-ZBFHGGJFSA-N 324.384 2.386 30 40 DEEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@](C)(C#N)C2CC2)n1 5643037 AUGMVNQNWFYFPA-MRXNPFEDSA-N 314.414 2.471 30 40 DEEB C#CC[C@@H](NC(=O)N(c1ccccc1)c1ccccc1)C(N)=O 96007775 OBIHMJMCFPDYPQ-MRXNPFEDSA-N 307.353 2.412 30 40 DEEB CCS[C@@H]1CCCC[C@@H]1NC(=O)NC1CCN(CC#N)CC1 78325262 ZRRAWCXRPBAZJU-LSDHHAIUSA-N 324.494 2.338 30 40 DEEB C#CC[C@@H](OC(=O)c1cc(N2CCNC2=O)ccc1F)C1CC1 79024030 VWMZETQBRWYLGK-OAHLLOKOSA-N 316.332 2.314 30 40 DEEB C=CCNC(=O)C(=O)NCC(c1ccccc1)c1ccccc1 408708850 UPJABPBCGUOFCV-UHFFFAOYSA-N 308.381 2.237 30 40 DEEB C#Cc1cccc(NC(=O)C(=O)N(C)[C@H](CC)CSC)c1 125593548 NZTTZVJORNEMES-CQSZACIVSA-N 304.415 2.206 30 40 DEEB C=CCn1nc(C)c(CCC(=O)Nc2nnc(C)s2)c1C 72243096 LLFAAQKTWZAFAP-UHFFFAOYSA-N 305.407 2.417 30 40 DEEB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](C#N)CCC#N 79031475 VZZHWSKFIXVCQX-KBPBESRZSA-N 306.410 2.371 30 40 DEEB C=CCN1CC2(CCN(Cc3cccc(F)c3)CC2)OCC1=O 248151229 HBMNJLNPINMEKR-UHFFFAOYSA-N 318.392 2.205 30 40 DEEB CCNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 5952621 QZKPEPLWNWYKIG-RQZCQDPDSA-N 317.370 2.463 30 40 DEEB NC(=S)N/N=C1/c2ccccc2[C@@H]2Nc3ccccc3N[C@@H]12 5590409 OFQNHPHZHAPBRM-PAHIKSRESA-N 309.398 2.185 30 40 DEEB C=CCc1cc(CNC(=O)Nc2cn[nH]c2)cc(OC)c1OC 51237477 GKZOCLBIHMDGKQ-UHFFFAOYSA-N 316.361 2.477 30 40 DEEB C=C(C)Cn1c(CCNC(=O)CCCO)nc2ccccc21 16776860 GKVIFZNBWKRPTM-UHFFFAOYSA-N 301.390 2.044 30 40 DEEB N#Cc1ccc(OCC(=O)NCc2nc3ccccc3[nH]2)cc1 12567279 NXANJIHBIJACFB-UHFFFAOYSA-N 306.325 2.130 30 40 DEEB CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCC2)c1C 26783592 MVDFSAVPHLYTBN-UHFFFAOYSA-N 314.389 2.318 30 40 DEEB Cc1cc(C)n(Cc2noc(-c3ccccc3)n2)c(=O)c1C#N 58167870 DHIKVZZNIPLGJO-UHFFFAOYSA-N 306.325 2.435 30 40 DEEB N/C(=N\S(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl 27232218 WIPOZBUSLLPTSR-UHFFFAOYSA-N 301.582 2.103 30 40 DEEB CC1CCN(C(=O)COC(=O)CCc2ccc(C#N)cc2)CC1 12954206 XDQXLUOPILOZIX-UHFFFAOYSA-N 314.385 2.293 30 40 DEEB CCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1cccc(O)c1 71405478 LPBSTBYIFPXARP-HNNXBMFYSA-N 324.340 2.312 30 40 DEEB CCCCc1nc(OCC(N)=O)c(C#N)c2c1COC(C)(C)C2 95475772 CBSVVIIGSGDBEM-UHFFFAOYSA-N 317.389 2.011 30 40 DEEB biogenic CO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)c(C#N)c1)C1CC1 225813167 PJUBJNYOOJCVMI-MRXNPFEDSA-N 302.330 2.237 30 40 DEEB C/N=C(/NCc1ccccc1)N[C@H]1CCN(C2CCCC2)C1 83512679 NPKULKGVMRXTKB-INIZCTEOSA-N 300.450 2.369 30 40 DEEB C#C[C@@](C)(CC)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 94516 OYPFFIYEIIQZGT-INIZCTEOSA-N 314.297 2.233 30 40 DEEB N#Cc1ccc(CC(=O)N2CCCC[C@H]2Cn2cccn2)cc1 69973276 KQQVBYSCAQBUET-KRWDZBQOSA-N 308.385 2.379 30 40 DEEB O=S(=O)(OCC(F)(F)C(F)F)c1ccc2c(c1)COC2 69092026 SOGKTKVSCGUTOB-UHFFFAOYSA-N 314.256 2.323 30 40 DEEB COc1ccc(C(C)=O)cc1CC(=O)NC1(C#N)CCCC1 96995264 QJWXXTYBRCEZKM-UHFFFAOYSA-N 300.358 2.393 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1O 409407858 VPOCACCWGJHCPB-LBLXLQPISA-N 316.744 2.187 30 40 DEEB CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1 20814520 AOJGIRBRVQFSSB-UHFFFAOYSA-N 319.430 2.375 30 40 DEEB N#C[C@H]1C2[C@@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C41Br 100716978 VXIBBDPFXBILQQ-GLKBDQEPSA-N 300.981 2.159 30 40 DEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccc(O)cc2)CC1 100964807 YQVVRRCDYXUSPE-BLDSALGYSA-N 301.390 2.143 30 40 DEEB C[C@@H](O)CN1CCC(CN(C)Cc2ccccc2C#N)CC1 69981741 AMLLOKGQWUAEHJ-OAHLLOKOSA-N 301.434 2.083 30 40 DEEB CC(C)(C)c1nc(NS(=O)(=O)c2ccc(C#N)cc2)no1 96001684 UAZQKWWGFXVJOK-UHFFFAOYSA-N 306.347 2.040 30 40 DEEB CN(C(=O)c1ccnc(OCC(F)F)c1)c1ncccc1C#N 97085609 KIDINXOHSPKQEY-UHFFFAOYSA-N 318.283 2.269 30 40 DEEB Cc1ccc(S(=O)(=O)Nc2c(C#N)cnn2C)cc1Cl 195573227 AAMXTRKSFXNGEH-UHFFFAOYSA-N 310.766 2.054 30 40 DEEB CC(C)c1csc([C@@H](C#N)C(=O)c2ccn(C)c(=O)c2)n1 80456755 YJZLRFHDCPIFTF-NSHDSACASA-N 301.371 2.455 30 40 DEEB COCc1cn(C2C[C@@H]3CC[C@H](C2)N3c2ccc(C#N)cn2)nn1 1888843244 OOWKYOBQQCHYEM-XYPWUTKMSA-N 324.388 2.064 30 40 DEEB COc1ccc(N[C@@H](C)C(=O)Nc2sccc2C#N)cn1 30009549 LFHLZYYFDUMUTK-VIFPVBQESA-N 302.359 2.462 30 40 DEEB COc1cc([C@@H]2NC(=O)N(C)C3=C2C(=O)CCC3)ccc1O 67203 SLLDLPLLJPOJIP-HNNXBMFYSA-N 302.330 2.104 30 40 DEEB COc1cc(CC(=O)N[C@@](C)(C#N)C(C)C)cc(OC)c1OC 32735975 YOSDBMQSCKSDRW-KRWDZBQOSA-N 320.389 2.309 30 40 DEEB CC(C)COC[C@@H](C)NS(=O)(=O)Cc1cccc(C#N)c1 69978199 UPLFCGUYJRTYPH-CYBMUJFWSA-N 310.419 2.039 30 40 DEEB Cc1nc(SCC(=O)NC(=O)NC(C)C)c(C#N)c(C)c1C 5172319 UPLLBXDEFOSTLE-UHFFFAOYSA-N 320.418 2.205 30 40 DEEB CC(C)n1cnc(S(=O)(=O)N(C)C2(C#N)CCCCC2)c1 97162908 HXUHMHHQDTUBLW-UHFFFAOYSA-N 310.423 2.311 30 40 DEEB C[C@H](C[C@@H](O)c1ccco1)NC(=O)NCC#Cc1ccccc1 95413365 DQUSIGYRIJVSCA-GDBMZVCRSA-N 312.369 2.443 30 40 DEEB CC[C@H](O)CN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 95944356 OXRXKYSOKAGVOW-HNNXBMFYSA-N 318.377 2.114 30 40 DEEB C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N(C)C 226279279 RPCPNVAONBXMPF-UHFFFAOYSA-N 314.263 2.043 30 40 DEEB COc1ccc(OC)c(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)c1 225233151 NCICZEIOADZATM-UHFFFAOYSA-N 317.305 2.065 30 40 DEEB CCN(CC)S(=O)(=O)/N=C(\O)c1cc(C)c(F)cc1F 95407452 VLQNUKYORWKGQL-UHFFFAOYSA-N 306.334 2.164 30 40 DEEB C[C@H](C#N)CNC(=O)CCNC(=O)c1ccc2ccccc2c1 96445285 XPTXEAWGCFCRLX-CYBMUJFWSA-N 309.369 2.236 30 40 DEEB COc1ncc(NC2CC(C#N)(c3ccccc3)C2)cc1C(N)=O 97103971 SUYIGIKTMYIQGX-UHFFFAOYSA-N 322.368 2.225 30 40 DEEB CCOC(=O)N1CCN(c2cc(C#N)c3ccccc3n2)CC1 96412836 VBTFYPZXYGNPJG-UHFFFAOYSA-N 310.357 2.385 30 40 DEEB O/N=C1/C(c2ccccc2)=Nc2nnnn2[C@H]1c1ccccc1 5684862 RBBMVGUGKGBRIB-NOMGLIDZSA-N 304.313 2.227 30 40 DEEB C=C(C)Cn1ccn(-c2ccc(Br)cc2)c(=O)c1=O 2086954110 MNOCIZRMVMNMOA-UHFFFAOYSA-N 321.174 2.338 30 40 DEEB Cc1csc(C/C(N)=N\OCC(=O)N(C)C2CCCCC2)n1 40555860 KSXRQOCURRADNT-UHFFFAOYSA-N 324.450 2.074 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 100594283 JUDYCZJTGIMVGQ-BHTHQVBYSA-N 323.348 2.480 30 40 DEEB CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F 101400600 ZRGIVJFCCOOPSC-CXUHLZMHSA-N 303.196 2.083 30 40 DEEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Sc1nnnn1-c1ccccc1 100965839 FUCFEBMZPXQBHJ-MMMVBKEUSA-N 301.375 2.383 30 40 DEEB Cc1ccc(S(=O)(=O)O[C@@]23CC[C@H]4C[C@H]2CC[C@]43O)cc1 108520567 OUQYXICAGIWFHJ-XRGAULLZSA-N 308.399 2.394 30 40 DEEB Cc1nnc([C@@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)o1 48275010 FCPPQYIXEUPOOD-CYBMUJFWSA-N 311.389 2.129 30 40 DEEB Cc1cc(=O)[nH]c(/N=C/NOCc2c(F)cccc2Cl)n1 4002862 MXMRXUVZTOPSNP-UHFFFAOYSA-N 310.716 2.252 30 40 DEEB CC1([C@H]2CCCN(CCOc3cccc(C#N)c3)C2)OCCO1 97086625 PTJKZPKOIQFENB-INIZCTEOSA-N 316.401 2.412 30 40 DEEB Cc1ccc(N2CCC[C@@H](N(C)C[C@H](C#N)CCC#N)C2)nn1 72253905 IPGFARAGHVNUCF-JKSUJKDBSA-N 312.421 2.129 30 40 DEEB CN(CC(=O)NC1(C#N)CCCC1)Cc1cccc(N(C)C)c1 96483834 SKABGIUCZSIIBN-UHFFFAOYSA-N 314.433 2.137 30 40 DEEB CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 89986393 ORBVHOIOJZACDM-OLZOCXBDSA-N 320.414 2.012 30 40 DEEB C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N1Cc1cccs1 72239760 HCCWJVLZLXOROH-AWEZNQCLSA-N 304.415 2.440 30 40 DEEB CN(/C(N)=N/C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1 195559330 WPKRQGZNAOGZCO-LBPRGKRZSA-N 310.442 2.042 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccsc2)C1 225483592 OGBSLWVJKQLSIV-GFCCVEGCSA-N 314.370 2.093 30 40 DEEB CC(C)n1cc(S(=O)(=O)N(CCC#N)[C@@H](C)C2CC2)cn1 96427966 PQNGPFUBVWAPHK-LBPRGKRZSA-N 310.423 2.167 30 40 DEEB CCn1cc(NC(=O)C2CCN(c3ccc(C#N)nc3)CC2)cn1 91484496 GNNSCGRDZHUIFB-UHFFFAOYSA-N 324.388 2.025 30 40 DEEB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(N)C#N)cc1 242701445 WEEBFVNIMUNMTH-ZACQAIPSSA-N 312.394 2.156 30 40 DEEB C=C(Br)CNC(=O)NCc1ccc2c(c1)OCO2 49286887 CTQHKIFLPHTKHJ-UHFFFAOYSA-N 313.151 2.123 30 40 DEEB COc1cc(OC)cc([C@@H](c2nc(C)[nH]c2O)C(C#N)C#N)c1 5687094 ZJNBXBOLWLYCQP-CQSZACIVSA-N 312.329 2.236 30 40 DEEB CCc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 4198937 VXRHZRFQPWQDJW-UWONZBIMSA-N 319.386 2.035 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc1 12420276 VKSJUYUXEFCNPJ-FALKNKOPSA-N 322.364 2.226 30 40 DEEB C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1ccnc1 53211996 PANMHLFQEWFTRZ-HNNXBMFYSA-N 323.400 2.055 30 40 DEEB N#C[C@]1(NC(=O)C2=NO[C@@H](c3ccccc3)C2)CCSC1 58312774 VLCRFLIXTQLVJT-UKRRQHHQSA-N 301.371 2.019 30 40 DEEB CCc1oc(C(=O)OC)cc1Cn1ccc(C)c(C#N)c1=O 97114958 KXDYZUOXVTVIHU-UHFFFAOYSA-N 300.314 2.019 30 40 DEEB Cc1c(NCC2(CS(C)(=O)=O)CC2)cc(C#N)cc1[N+](=O)[O-] 95972066 HNJMHFMARBNFJP-UHFFFAOYSA-N 323.374 2.012 30 40 DEEB C#CCOc1ccc(NC(=O)N(C)C[C@H](O)C(F)(F)F)cc1 95984781 SUCLWUSFVHSYNL-LBPRGKRZSA-N 316.279 2.086 30 40 DEEB Cc1cc2c(cc1/C=N/Nc1ncccc1[N+](=O)[O-])OCO2 409089056 MSSZKBFTOOSQNV-FRKPEAEDSA-N 300.274 2.473 30 40 DEEB CO[C@H](C)C/N=C(\N)NCc1ccc(OC(F)(F)F)cc1 189390570 JWUBCOTWXHQBQR-SECBINFHSA-N 305.300 2.024 30 40 DEEB N#Cc1c[nH]c(C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)c1 97212824 UVLLBNITUPFSKA-AWEZNQCLSA-N 323.274 2.066 30 40 DEEB COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1O 6180740 AJURMYCATYHBAM-CAOOACKPSA-N 313.313 2.330 30 40 DEEB COc1ccc(OCCCn2nc(C)c(C)c(C#N)c2=O)cc1 31756614 KXOSIIWOKJDOGK-UHFFFAOYSA-N 313.357 2.210 30 40 DEEB CC(=O)Nc1ccc(OS(=O)(=O)c2cccc(C#N)c2)cc1 21325331 PLGBYMFFLOSGPZ-UHFFFAOYSA-N 316.338 2.284 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1 7376544 PFABGYRPRMKTRH-UHFFFAOYSA-N 304.346 2.218 30 40 DEEB O=C(O)C[C@@H]1CC(C(=O)c2ccccc2)=C2SCCN2C1=O 68754976 DZLRINQZFUBGSQ-NSHDSACASA-N 317.366 2.151 30 40 DEEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]([N+](=O)[O-])O2 100929285 BPRFNHWBTAOYBS-GXTWGEPZSA-N 304.258 2.319 30 40 DEEB NC(=S)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccs1 502610 GBNVQLYYNTXFPY-LLVKDONJSA-N 306.412 2.325 30 40 DEEB CS(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1 12473575 VZBBLPPFYMPSCN-UHFFFAOYSA-N 315.350 2.319 30 40 DEEB COc1ccc(C(=O)O/N=C(\N)c2ccc(OC)cc2)cc1 35671980 AGGVKSPFEVGYON-UHFFFAOYSA-N 300.314 2.181 30 40 DEEB N#Cc1cc(F)c(N2CCC(NC(=O)C3CC3)CC2)c(F)c1 58227270 GWAGJILADZEBKF-UHFFFAOYSA-N 305.328 2.331 30 40 DEEB CCN(CCC(=O)N(CC#N)CC#N)[C@H](C)c1ccc(F)cc1 58342398 MNEMLJMIBRXUQH-CQSZACIVSA-N 316.380 2.474 30 40 DEEB C=CCNC(=O)N1CCN([C@H](C)c2cccc(OC)c2)CC1 69813387 ZNEFALZCPXEIJT-CQSZACIVSA-N 303.406 2.269 30 40 DEEB C#CCNC(=O)c1ccccc1NC(=O)[C@@H](OC)c1ccccc1 97236539 FCCRSCUVFIFRCR-KRWDZBQOSA-N 322.364 2.376 30 40 DEEB N#Cc1cc2c(nc1NCCOC[C@H]1CCCO1)CCCC2 95980557 YTVXQZLFMFFWAB-OAHLLOKOSA-N 301.390 2.440 30 40 DEEB N#Cc1ccsc1N1CC[C@@H](Sc2nncs2)C1=O 75107601 ANMHEBCAURUUMD-MRVPVSSYSA-N 308.413 2.369 30 40 DEEB N#Cc1cc(F)ccc1NC1CCN(S(=O)(=O)C2CC2)CC1 89768458 MOWJKHTVFLFQQE-UHFFFAOYSA-N 323.393 2.066 30 40 DEEB N#Cc1ccc(=O)n(C[C@@H]2CN(Cc3ccccc3)CCCO2)c1 575236670 LBVKYQRGVFCIHU-SFHVURJKSA-N 323.396 2.011 30 40 DEEB N#Cc1cccnc1NC[C@@H]1CCN(Cc2nc(C3CC3)no2)C1 97200639 ZDNBKKKYIZSOAZ-LBPRGKRZSA-N 324.388 2.148 30 40 DEEB CC(C)N1C(=O)CS[C@H](C(=O)O)[C@H]1c1ccc(C#N)cc1 826782642 OPRDVBRVINVKJJ-KGLIPLIRSA-N 304.371 2.036 30 40 DEEB C=CCN1C(=O)[C@](O)(CC(C)=O)c2cc(Br)ccc21 13568772 RTMMACFHSSVUCN-AWEZNQCLSA-N 324.174 2.148 30 40 DEEB Cc1oc(-c2ccccc2)nc1CC(=O)[C@H](C#N)C(=O)NC1CC1 102145085 HEUKNEFXVWUCKY-AWEZNQCLSA-N 323.352 2.180 30 40 DEEB CN(CCOc1ccccc1)C(=O)COc1ccc(C#N)cc1 12598746 RPTGPEYUOJETTE-UHFFFAOYSA-N 310.353 2.474 30 40 DEEB Cc1cc(=O)oc(C)c1C(=O)OCCOc1ccc(C#N)cc1 26012395 MZSQDLRUYBCXLI-UHFFFAOYSA-N 313.309 2.364 30 40 DEEB CCN1CCOC1=C1C(=O)CC(c2ccc(OC)cc2)CC1=O 20800874 VYIZGVKJXUJODH-UHFFFAOYSA-N 315.369 2.275 30 40 DEEB CCC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12 6202916 FHEGMPILPGYTOO-OGUSLDPUSA-N 318.369 2.351 30 40 DEEB biogenic C#CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)o1 72285284 AOAIWYFNVQIHAE-UHFFFAOYSA-N 313.357 2.303 30 40 DEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(F)c(NC(C)=O)c1 95399081 JTYAPVZZXLROMF-UHFFFAOYSA-N 314.382 2.371 30 40 DEEB CCCNc1ccc(C#N)cc1NC(=O)CN1CCCCC1=O 75092899 LEHAMAVZDQJVQS-UHFFFAOYSA-N 314.389 2.331 30 40 DEEB Cc1ccc(N2CCN(C)[C@@H](c3nc(C4CC4)no3)C2)nc1C#N 518579863 CFZIPXFCTKUIHH-CQSZACIVSA-N 324.388 2.015 30 40 DEEB C/N=C(/NCCSc1ccccc1F)NCc1ccon1 95410815 BLCJLGOPJDBCRE-UHFFFAOYSA-N 308.382 2.271 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(Br)cc1 242548255 LFPDCPLQBOEOAD-IJLUTSLNSA-N 314.204 2.489 30 40 DEEB O=C(O)c1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C2=O 180549 TXWYWUABIONRHL-IZZDOVSWSA-N 313.221 2.349 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\[C@@H](C)c2cccnc2)cc1 4774246 JYKBXFMHURXUIZ-OMJMQIJPSA-N 303.387 2.458 30 40 DEEB C/C(=N\NC(=S)N1CC2CCC(CC2)C1)c1cnccn1 8648357 HCNCHPUSRLRNJS-WOJGMQOQSA-N 303.435 2.197 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)Nc2ccc(OC)cc2)c1 47324210 BEEUOMWUZNHHHS-UHFFFAOYSA-N 323.352 2.437 30 40 DEEB Cc1c(OCC(=O)N[C@](C)(C#N)C(C)C)cccc1[N+](=O)[O-] 53837437 GGMNBBNTTOEJHB-OAHLLOKOSA-N 305.334 2.337 30 40 DEEB N#Cc1ccc(C(=O)N(C[C@H]2CCCO2)C[C@H]2CCCO2)cc1 58355413 QUUACARONJCEQV-IAGOWNOFSA-N 314.385 2.358 30 40 DEEB Cc1nn(-c2ccccc2)c(O)c1/C(N)=N/C(=O)c1ccccc1 8299493 MGULIQORTJBOKJ-UHFFFAOYSA-N 320.352 2.432 30 40 DEEB N#Cc1ccc(OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1 8536654 FPOQEYCVSIRABQ-UHFFFAOYSA-N 323.352 2.384 30 40 DEEB C[C@H](C#N)CNS(=O)(=O)c1cc(Br)ccc1F 72307433 KZGJYNWWCDWOBS-SSDOTTSWSA-N 321.171 2.026 30 40 DEEB C/N=C(/NCCC1=CCOCC1)NC[C@H]1CCO[C@@H]1C(C)(C)C 95437108 FBNCGESCSXBRBP-CVEARBPZSA-N 323.481 2.339 30 40 DEEB N#Cc1ccnc(NCc2ccc(F)c(CO)c2)c1[N+](=O)[O-] 95973101 YZSGTMPQSIHROE-UHFFFAOYSA-N 302.265 2.105 30 40 DEEB C=CCOc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1Cl 409369755 GCDQCYTZPRSBTB-NSHDSACASA-N 304.737 2.081 30 40 DEEB N#CCN1CCC(CNC(=O)c2c(F)ccc(F)c2F)CC1 195567475 SOPMIHZSUUIWHS-UHFFFAOYSA-N 311.307 2.069 30 40 DEEB Cc1cc(B2O[C@H](C)C(C)(C)O2)cnc1N(C)C(=O)C(C)(C)C 675082763 FVFDPQVNYGTEKU-GFCCVEGCSA-N 318.226 2.308 30 40 DEEB CC(C)=C[C@@H]1[C@H](/C(O)=N/S(=O)(=O)c2cnn(C)c2)C1(C)C 48648100 WDUOHRGZKCNKAV-VXGBXAGGSA-N 311.407 2.304 30 40 DEEB C[C@H]1CN(c2ccc(CNc3ncccc3C#N)cn2)CCO1 52245531 WRLWOVODHBZDTR-ZDUSSCGKSA-N 309.373 2.185 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3csc(C)n3)[C@@H]2C1 1565554626 WAIDUSLIRMFAOA-CFVMTHIKSA-N 322.430 2.274 30 40 DEEB N#Cc1ccc(N2C[C@@H]3CN(c4ncccc4F)C[C@H]3C2)cn1 2086860215 BZBYYRBQBXSVQI-CHWSQXEVSA-N 309.348 2.060 30 40 DEEB N#Cc1ccc(CNC[C@@H](O)COc2ccc(F)cc2)cc1 48367642 MMHPWLKNVMBTAS-MRXNPFEDSA-N 300.333 2.227 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2cccn2)C1 69418326 RGLDCULEJLNPCI-GDBMZVCRSA-N 324.384 2.386 30 40 DEEB CC(C)CS(=O)(=O)/N=C(O)/C=C/c1ccc2c(c1)OCO2 71850176 RZVXNXLTZWCNAR-GQCTYLIASA-N 311.359 2.371 30 40 DEEB C[C@](O)(CNC(=O)Nc1ccn(CCC#N)n1)C1CCCCC1 192269699 ZKYLPOFWOHSWIT-INIZCTEOSA-N 319.409 2.250 30 40 DEEB C=CCO[C@H]1CCN(C(=O)[C@@H]2CCOC2)[C@H]1Cc1ccccc1 96200424 MAXYAKLAGPEEOW-SQNIBIBYSA-N 315.413 2.438 30 40 DEEB N#CCN1Cc2ccccc2C2(CCN(c3cnccn3)CC2)C1 96079578 XJAAVHNVTCCFNP-UHFFFAOYSA-N 319.412 2.354 30 40 DEEB CC(C)Oc1ccc2c(c1)[C@H](NS(=O)(=O)CC#N)CCC2 95439861 XXALMZTXPLWJFZ-OAHLLOKOSA-N 308.403 2.294 30 40 DEEB C[C@@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 58344198 TZJBYOHGOWNGQE-CYBMUJFWSA-N 316.382 2.134 30 40 DEEB C=CCSCC(=O)NC1(C(=O)OCC)Cc2ccccc2C1 69696799 LCAUZGYIRMCOJR-UHFFFAOYSA-N 319.426 2.123 30 40 DEEB C=CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccccc1 3139857 UJQMJTYEFMCQEE-GOSISDBHSA-N 323.352 2.186 30 40 DEEB O=C(O)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1 3250287 DVEDKZZSSVYMMP-WOJGMQOQSA-N 313.382 2.383 30 40 DEEB C[C@@H]1CCN(C(=O)Cn2cnc(C#N)n2)c2ccccc2S1 12788530 UXSOYBCLZQBNPT-LLVKDONJSA-N 313.386 2.067 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)CCc2ccccc2O)c1 48356205 NPXDFFMFNHZUJJ-UHFFFAOYSA-N 322.364 2.061 30 40 DEEB Cn1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nc2ccccc21 8808122 JXXXYBPDHKTFIA-INIZCTEOSA-N 314.414 2.474 30 40 DEEB C#CCN1CCC(C(=O)N(CCC)C[C@@H]2CCCCO2)CC1 71882995 GSVXXCLSAHFIMM-KRWDZBQOSA-N 306.450 2.139 30 40 DEEB N/C(=N/C[C@H]1CCN(CCc2ccccc2)C1)NCC1CCC1 97212330 YJBMVQOSFIYWNH-GOSISDBHSA-N 314.477 2.255 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccco1)C2 96056901 HNDRKOMVWPUHDL-RDJZCZTQSA-N 305.374 2.494 30 40 DEEB N#Cc1nccnc1N[C@H]1CC(=O)N(c2ccccc2Cl)C1 96413734 YPFGSCAWMJSFFH-JTQLQIEISA-N 313.748 2.219 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)Cc1cccs1 96065698 XDSVNLUATLTSFL-DZKIICNBSA-N 307.415 2.252 30 40 DEEB O=[N+]([O-])C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681935 YKZQLVNLDJUWPJ-UWTATZPHSA-N 309.084 2.092 30 40 DEEB CCO[C@H]1CCCN([C@H](C(=O)OC)c2cccc(C#N)c2)C1 83030786 VNZOOXNRVODOMR-HOTGVXAUSA-N 302.374 2.273 30 40 DEEB CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 238930777 VBAFICHSRIZLIL-LLVKDONJSA-N 304.350 2.127 30 40 DEEB CCc1nnc(C2CCN(c3nccc(C#N)n3)CC2)s1 2086860203 ARJKQGXTOZVARA-UHFFFAOYSA-N 300.391 2.146 30 40 DEEB CNC(=S)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2C)o1 559125 LUVYEMGKEDEFHU-CAOOACKPSA-N 317.370 2.381 30 40 DEEB C/N=C1\S[C@@H](CC(=O)Nc2ccccc2SC)C(=O)N1C 101127023 UILIDAIWUBQGAT-ICFTUWFRSA-N 323.443 2.297 30 40 DEEB N#CCCCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 52534649 KOPGSPLVNCHHNU-UHFFFAOYSA-N 311.345 2.232 30 40 DEEB COc1ccc(-c2nc3c(n2O)CCC/C3=N/O)cc1OC 101483274 PSYRDLDGISZWPS-YVLHZVERSA-N 303.318 2.319 30 40 DEEB CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1cccc(C#N)c1 10353511 GCFBLYYMRSIKOZ-OAHLLOKOSA-N 313.357 2.434 30 40 DEEB CC(C)NC1CCN([C@@H](C)C(=O)Nc2ccccc2C#N)CC1 58429659 XZEJIFOKJXPWTG-AWEZNQCLSA-N 314.433 2.348 30 40 DEEB Cn1nc(C(=O)Oc2ccc(C#N)cc2)c2ccccc2c1=O 3360053 SKFGHICWRJXAHA-UHFFFAOYSA-N 305.293 2.024 30 40 DEEB C[C@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 97016021 LBDGTFVKZLZJJK-JTQLQIEISA-N 300.339 2.101 30 40 DEEB N#Cc1ccnc(O[C@H]2CCN(C(=O)c3ccccc3F)C2)c1 238821885 CVMAYXLDWHKJKO-ZDUSSCGKSA-N 311.316 2.386 30 40 DEEB COCCc1ccc(S(=O)(=O)N(C)[C@@](C)(C#N)C2CC2)cc1 252484824 GIWIWMSWNVPXBT-INIZCTEOSA-N 322.430 2.188 30 40 DEEB C[C@H](CC#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 53610767 FBYJKHLSZAWXRW-CQSZACIVSA-N 310.401 2.157 30 40 DEEB COc1ccc(-c2nnc(/N=C(\O)C3=COCCO3)o2)cc1 4276106 LESPLNSPBCHVNH-UHFFFAOYSA-N 303.274 2.221 30 40 DEEB CC/N=C1\S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1CC 2702275 KEGPPPZUOYXIGH-ATNUXVQMSA-N 301.371 2.321 30 40 DEEB CCCC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N/OCC 100162640 WULKMVHJDWOWAT-WKUUQJLDSA-N 311.378 2.153 30 40 DEEB biogenic C#CCOC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1 69842718 CSNAQKQTJFWCCJ-UHFFFAOYSA-N 314.362 2.451 30 40 DEEB C#CCOc1cccc(NC(=O)[C@@H](C(C)C)N2CCCC2=O)c1 71888139 FXJFLXUMSGQDRT-QGZVFWFLSA-N 314.385 2.284 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C12CC2 100411227 DOMONBMECHFZQX-VGWMRTNUSA-N 304.349 2.255 30 40 DEEB C#CCN(C(=O)c1ccc2c(c1)CCC(=O)N2)c1nccs1 76093757 QEKMCXGMCBBPIH-UHFFFAOYSA-N 311.366 2.308 30 40 DEEB N#CCCN(C(=O)COC(=O)c1ccccc1O)c1ccccc1 3247947 WDHZBDHWRAHSLD-UHFFFAOYSA-N 324.336 2.496 30 40 DEEB C=CC/N=C(\N)NC[C@H](c1ccc(OC)cc1)N1CCCCC1 58162938 NFKZOGUSXPILJC-QGZVFWFLSA-N 316.449 2.313 30 40 DEEB CN(C(=O)C[C@H]1Sc2ccccc2NC1=O)C1(C#N)CCC1 58356576 DRRKQGFNUQHMKU-CYBMUJFWSA-N 315.398 2.394 30 40 DEEB CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC#N 13843852 AZJQPZIPFZGDEK-WQLSENKSSA-N 304.327 2.312 30 40 DEEB CCc1cc(NS(=O)(=O)c2cc(C#N)ccc2C)nc(C)n1 97048806 UOUNJYAGAQAAMW-UHFFFAOYSA-N 316.386 2.328 30 40 DEEB CC[C@H](CN/C(=N/C)NCC1(C)COC1)Oc1cccc(F)c1 97021624 CUVXRCDXZKNAFI-CQSZACIVSA-N 323.412 2.185 30 40 DEEB COc1ccc(OCc2cc(F)ccc2C#N)c(C(N)=O)c1 95965596 NUDWFEJSBMDAQL-UHFFFAOYSA-N 300.289 2.384 30 40 DEEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1O 409243630 XFXVPYLTIUDYMX-XYOKQWHBSA-N 302.330 2.042 30 40 DEEB N#C[C@@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218032100 XQDTZJRELDUSEJ-IXDOHACOSA-N 311.362 2.335 30 40 DEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1OC 96041511 UKUAGVQYBKPGKY-ARFHVFGLSA-N 304.390 2.025 30 40 DEEB CC(C)n1cc(S(=O)(=O)N(CC#N)Cc2ccccc2)cn1 96427767 JLCPVUXRLZHBPK-UHFFFAOYSA-N 318.402 2.178 30 40 DEEB C=CCNC(=S)Nc1nc(C)cc(N2CCC[C@H](C)C2)n1 260708177 DJRQUKAYSQFVJE-NSHDSACASA-N 305.451 2.494 30 40 DEEB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cn1 32894922 SZNFSZIRNSDFCT-GFCCVEGCSA-N 309.325 2.446 30 40 DEEB C=CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 12348961 IPNSHRHIKHVTNG-MRXNPFEDSA-N 323.356 2.260 30 40 DEEB CN(C)CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100716347 BVKFXPKXEGSBAJ-MPGHIAIKSA-N 311.490 2.382 30 40 DEEB C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 6487205 ZWVXUTXSBVVOKF-LBPRGKRZSA-N 303.387 2.097 30 40 DEEB Cc1cc(N/N=C/c2ccc(F)cc2)nc(N2CCOCC2)n1 4860010 AFNOWBUWWTWNIJ-WOJGMQOQSA-N 315.352 2.207 30 40 DEEB Cc1cccc(NC(=O)CN(C)Cc2cc(C#N)cs2)n1 92760883 CNCSECLCPUFGBM-UHFFFAOYSA-N 300.387 2.394 30 40 DEEB C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@H](O)c1ccc(F)c(F)c1 84059966 MKIWMUPGHXASQN-RTHLEPHNSA-N 305.284 2.016 30 40 DEEB C=CCNC(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1ccccc1F 257322685 WGYVADAMRZOLPB-CJNGLKHVSA-N 304.365 2.428 30 40 DEEB CN(CC(=O)N[C@H]1CCc2cc(F)ccc21)c1ccc(C#N)cn1 69738714 TTXZKZSYHXGYSH-INIZCTEOSA-N 324.359 2.332 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C(\C=N/O)c2ccccc2)cc1 5545461 PXDGUCBUWCOHDO-DSFPVEDVSA-N 317.370 2.138 30 40 DEEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2O)c2ccccc21 299857 VXIIGLIUIMISRX-IBGZPJMESA-N 323.348 2.385 30 40 DEEB CCOC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1 21687863 QZPOVYLKRIBLFL-QGZVFWFLSA-N 318.373 2.297 30 40 DEEB O=C(ONC(=O)c1csnn1)c1cccc(C(F)(F)F)c1 1387630 DGEZXDJSKMIIGA-UHFFFAOYSA-N 317.248 2.059 30 40 DEEB CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@H]1C=O 63361135 BHZMIMWLXCEQDL-HNNXBMFYSA-N 304.390 2.307 30 40 DEEB CNC(=O)c1ccc(Cn2cc(C#N)c(=O)c3ccccc32)cc1 66748491 IOQBBHSBJDERTD-UHFFFAOYSA-N 317.348 2.281 30 40 DEEB CC(=O)c1csc(NC(=O)COc2ccc(C#N)cc2)n1 16470677 LMPDYCLKDCORPD-UHFFFAOYSA-N 301.327 2.235 30 40 DEEB N#CC1(NC(=O)Cc2ccc(Br)cc2)CCOCC1 71908928 GEWCSNOWLWCVKQ-UHFFFAOYSA-N 323.190 2.181 30 40 DEEB C[S@](=O)C[C@@H](NC(=O)c1sccc1C#N)c1ccccc1 78972204 DKFIWYHPGHXOJD-LRTDBIEQSA-N 318.423 2.469 30 40 DEEB Cc1cccc2c(CCNS(=O)(=O)CCCC#N)c[nH]c12 79015809 MWNOICNHMQKMKZ-UHFFFAOYSA-N 305.403 2.242 30 40 DEEB N#C[C@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218032014 XQDTZJRELDUSEJ-IKGGRYGDSA-N 311.362 2.335 30 40 DEEB COCCCn1ccc(N/C(O)=N/[C@H]2CC(C)(C)OC2(C)C)n1 330757408 XZCAMERNKZMHHP-LBPRGKRZSA-N 324.425 2.592 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccncc1)C2 96039632 HHJULLFLZYJLIO-AEFFLSMTSA-N 316.401 2.296 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 28349 BPIUHQAWACPABD-XNTDXEJSSA-N 319.342 2.216 30 40 DEEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)NC1CCN(CC#N)CC1)C2 101008890 MMZNPPYKKURWMB-JOQOYGCGSA-N 318.465 2.488 30 40 DEEB CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cnn(C)c2)c1C 21957295 ITRBDQWVFDUGTD-VOTSOKGWSA-N 301.346 2.438 30 40 DEEB N#CC1(C(=O)N2CCN(Cc3ccncc3)CC2)CCCCC1 57383948 ZCZQZJALMYTONW-UHFFFAOYSA-N 312.417 2.200 30 40 DEEB Cc1cc2n(C[C@H](C#N)CCC#N)c(=O)c3ccccc3n2n1 12821456 HPRYILDZMUJVOF-ZDUSSCGKSA-N 305.341 2.401 30 40 DEEB C=CCN1C(=O)c2ccc(C(=O)Nc3cc(C)on3)cc2C1=O 8776689 YGHJGFLKSQTSGC-UHFFFAOYSA-N 311.297 2.017 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 6316541 DOYOKFRDBDTKGI-UHFFFAOYSA-N 321.289 2.406 30 40 DEEB COc1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1OC 5441135 LQYLQIVZSCODTL-NGYBGAFCSA-N 307.741 2.175 30 40 DEEB COc1cccc(NC(=O)CN(C)C(=O)c2cccc(C#N)c2)c1 5510428 KXFIZIRLIPKQEA-UHFFFAOYSA-N 323.352 2.278 30 40 DEEB CC(C)[C@@H](NC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccccn1 77859355 ADAXZLOEDIZPNV-MRXNPFEDSA-N 322.368 2.405 30 40 DEEB N#Cc1ccc(Br)c(Cn2cc([N+](=O)[O-])cn2)c1 191689926 WTYXQXDVAXDRLJ-UHFFFAOYSA-N 307.107 2.474 30 40 DEEB Cc1ccccc1OCCCN(C)CC(=O)N(C)CCC#N 52457515 CPNCIIJZDDVHDU-UHFFFAOYSA-N 303.406 2.068 30 40 DEEB CCOc1ccc(/C=N/n2c(S)nnc2CC)cc1OC 5410333 YSSXHVFHJJLZKF-OQLLNIDSSA-N 306.391 2.419 30 40 DEEB CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 100975353 GIKJCLQTRRVTPR-WBNXYMAISA-N 312.416 2.024 30 40 DEEB CC[C@H](CCNC(=O)Nc1ccc(C#N)cc1)N1CCCC1=O 58327496 ZUHTXNNCJPKZBF-OAHLLOKOSA-N 314.389 2.471 30 40 DEEB C[C@@H](O/N=C/c1cccc([N+](=O)[O-])c1)C(=O)NCC(F)(F)F 12859906 CDMCSLARJLMGHD-WTEYRUJWSA-N 319.239 2.012 30 40 DEEB CCn1ccnc1CN1CCN(c2cccc(F)c2C#N)CC1 65621936 SXKPFBPXMWVGAP-UHFFFAOYSA-N 313.380 2.236 30 40 DEEB C#Cc1cccc(N(CC(=O)NC)Cc2cccc([N+](=O)[O-])c2)c1 68971387 NYMAYYCLMNONOR-UHFFFAOYSA-N 323.352 2.329 30 40 DEEB CCO[C@H]1CCCN(C(=O)[C@H](C)Oc2cccc(C#N)c2)C1 71825652 LSQACTAERSNRNL-BBRMVZONSA-N 302.374 2.353 30 40 DEEB Cc1ccn(Cc2nc3cc([N+](=O)[O-])ccc3o2)c(=O)c1C#N 97377540 YIYNPFXXBKCCRS-UHFFFAOYSA-N 310.269 2.126 30 40 DEEB CCOc1cc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)ccc1O 27692416 SXLDHWRCZPUEEA-VCHYOVAHSA-N 324.340 2.473 30 40 DEEB N#Cc1cccc(CNC(=O)N2CCC[C@H]2CN2CCCC2)c1 71857245 LZUIYPRELRMJIQ-KRWDZBQOSA-N 312.417 2.328 30 40 DEEB CCC/C(O)=N/S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] 48518807 UTWHDIRCZWMPPJ-UHFFFAOYSA-N 302.308 2.049 30 40 DEEB COc1ccccc1N/C(N)=N/CCNC(=O)C1CCCCC1 72272513 WBXWXWPQHQQIPI-UHFFFAOYSA-N 318.421 2.118 30 40 DEEB C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2c(C)cccc2C)S1 15226090 MOMWFPFADUCZEH-GFCCVEGCSA-N 317.414 2.406 30 40 DEEB COc1c2c(cc3c1[C@@H](C#CCC(C)(C)O)N(C)CC3)OCO2 20112782 XVBSRPXJYPYXEU-CYBMUJFWSA-N 317.385 2.117 30 40 DEEB biogenic O=S(=O)(Cc1ccon1)/N=C(\O)c1cccn1C1CCCC1 97049054 OBISVBMGDYTCNQ-UHFFFAOYSA-N 323.374 2.426 30 40 DEEB N#Cc1ccccc1OCCOc1cccc(F)c1C(N)=O 97115404 VMHUUHPDHFEAGM-UHFFFAOYSA-N 300.289 2.254 30 40 DEEB CCO[C@H]1C[C@H](O)C12CCN(c1cccc(F)c1C#N)CC2 95400820 WYHMIXIVBQEFCJ-HOTGVXAUSA-N 304.365 2.454 30 40 DEEB CN1CCO[C@H](/C(O)=N/c2nc(-c3ccc(Cl)cc3)n[nH]2)C1 85517889 KFSOBCBRBWFDNC-NSHDSACASA-N 321.768 2.044 30 40 DEEB C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)CC 217427226 XRHFNPTZNRZFGR-JTQLQIEISA-N 312.391 2.060 30 40 DEEB C=C[C@@]12CN(C)[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 105021918 NFYYATWFXNPTRM-NJNZYRFVSA-N 322.408 2.028 30 40 DEEB biogenic C/N=C(/N)NC[C@@H](c1ccc(Cl)cc1)N1CCOC(C)(C)C1 69656043 HBCFHCNMUIRJJK-AWEZNQCLSA-N 324.856 2.026 30 40 DEEB CO[C@H](C)/C(O)=N/S(=O)(=O)Cc1cc(-c2ccccc2)no1 58111760 NDWWFUCPDGFBAK-SNVBAGLBSA-N 324.358 2.163 30 40 DEEB C#CCN(C(=O)c1ccnc(O[C@@H]2CCOC2)c1)C1CCCC1 97110713 PAMKJJWWVWNIGK-MRXNPFEDSA-N 314.385 2.267 30 40 DEEB C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1 96184374 MBSQLBWJNVPDRC-DLBZAZTESA-N 320.458 2.159 30 40 DEEB N#Cc1ccccc1COC(=O)CNC(=O)c1cccs1 5222933 ZLYVXGGWCZOMIZ-UHFFFAOYSA-N 300.339 2.093 30 40 DEEB Cc1nn(C)c(C)c1/C=N/n1c(S)nnc1-c1ccccc1 21188193 HWGOFXUOJOYXBJ-CXUHLZMHSA-N 312.402 2.466 30 40 DEEB Cn1cc([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC3)n1 546581 LZUWNWZHRCULMD-UHFFFAOYSA-N 317.330 2.002 30 40 DEEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC1CCCCC1 3254561 ZOJLPCMKJPNPRE-MHWRWJLKSA-N 305.334 2.394 30 40 DEEB COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1=O)OCO4 13385014 VMMVTEUUDORRJX-AEFFLSMTSA-N 313.353 2.003 30 40 DEEB biogenic N#Cc1cccc(OCCCN2CCCC[C@H]2CC(N)=O)c1 95418510 HIJRESUWPTWJMP-HNNXBMFYSA-N 301.390 2.057 30 40 DEEB C=CCCS(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1 95994945 DILGGVWAWQXZAU-UHFFFAOYSA-N 311.451 2.118 30 40 DEEB CCCCCCCCCNC(=O)C(=O)NCCCOCC 408707287 MJGXDCOZBYLAKZ-UHFFFAOYSA-N 300.443 2.396 30 40 DEEB C[C@H](C1CC1)n1cc(N=C(O)N2[C@H]3CC[C@H]2[C@@H](CO)C3)cn1 329800641 YKFQOOJCXIBCOV-DWZYQQQCSA-N 304.394 2.245 30 40 DEEB CCN(C[C@@H](C)C#N)[C@H](C(N)=O)c1ccc(Br)cc1 96486723 XAIQEEVOQXVAEL-GWCFXTLKSA-N 324.222 2.457 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(C)(=O)=O 252516129 QEYLAYSHAPJFHL-BZUAXINKSA-N 307.415 2.306 30 40 DEEB Oc1ccc(/C=N\CC/N=C/c2ccc(O)cc2O)c(O)c1 18126529 PDSKQZLEKGNJRG-BUOZRGFLSA-N 300.314 2.047 30 40 DEEB C=CCN1CCN([C@@H](c2nnnn2C2CCCC2)C(C)C)CC1 19445967 HDAHGYUWXBUTPK-MRXNPFEDSA-N 318.469 2.289 30 40 DEEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4F)C[C@H]3C2)cn1 2086860214 BZBYYRBQBXSVQI-BETUJISGSA-N 309.348 2.060 30 40 DEEB COCCNC(=S)N/N=C/c1c(OC)ccc2ccccc12 3261791 SSEWZMUPWVMEAB-WOJGMQOQSA-N 317.414 2.293 30 40 DEEB C[C@H]1[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1cccnc1)O2 102713898 RJKUKHAGEISJEX-ZAJUMQRFSA-N 307.313 2.056 30 40 DEEB Cc1nc(C#N)c(NC[C@@H](c2cccs2)N2CCOCC2)o1 27794051 HZUYCVLSONVVDS-ZDUSSCGKSA-N 318.402 2.402 30 40 DEEB C=CCNC(=O)[C@@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1 8520818 RZCDVOUYCRWVFH-SNVBAGLBSA-N 321.760 2.350 30 40 DEEB COc1ccccc1NC1CCN(c2nccnc2C#N)CC1 84488734 ABHKQWZHCKHQOB-UHFFFAOYSA-N 309.373 2.438 30 40 DEEB C=CCOc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1 32593653 ILQNNVMXMOLXKD-UHFFFAOYSA-N 321.340 2.479 30 40 DEEB CC(C)(C)NC(=O)N1CCC(Nc2ncccc2C#N)CC1 97234962 NDHBVLZKLYCUPI-UHFFFAOYSA-N 301.394 2.338 30 40 DEEB O=C([C@@H]1O[C@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 49181744 VOXQNTWMJFAWIA-ZCGHOXCVSA-N 301.342 2.208 30 40 DEEB biogenic,in-vitro CCCCC/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 5523725 MGIBISKKQOQHTK-RVDMUPIBSA-N 311.407 2.489 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(N)c1 3535339 CYICUSGFVAUHCI-OAHLLOKOSA-N 323.780 2.133 30 40 DEEB C[C@@H](CCOc1ccccc1)C(=O)NC1(C#N)CCOCC1 73095423 HUKGPCHCNHFECH-AWEZNQCLSA-N 302.374 2.281 30 40 DEEB COc1cccc(C(=O)N(C)C)c1OC(=O)c1cccc(C#N)c1 40554077 AFELZNBOBFBBSO-UHFFFAOYSA-N 324.336 2.488 30 40 DEEB Cc1csc(=O)n1CCC(=O)OCc1ccc(C#N)cc1 6590751 ITKMYCGKJXERDH-UHFFFAOYSA-N 302.355 2.223 30 40 DEEB C#CCN1CCC(C(=O)N[C@@H](C)COc2ccc(F)cc2)CC1 58290650 LLBWTKBKHMTUDE-AWEZNQCLSA-N 318.392 2.054 30 40 DEEB Cc1c(CNc2ccc(N3CCOCC3)cn2)cc(C#N)n1C 44973887 OHEHCDWUZBESTC-UHFFFAOYSA-N 311.389 2.049 30 40 DEEB N#Cc1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1 14095606 VEUGTKSQQWHPAU-UHFFFAOYSA-N 311.366 2.388 30 40 DEEB Cc1c(CN[C@H](C)c2ccc3c(c2)NC(=O)CO3)cc(C#N)n1C 65593144 QGAAAEIYTDFLQB-LLVKDONJSA-N 324.384 2.387 30 40 DEEB CC[C@@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 83032509 HNIZDCISBMLROX-KGLIPLIRSA-N 314.345 2.205 30 40 DEEB C=CC/N=C(\NCCOc1ccccc1)NCc1cc(C)on1 71804111 YPLYECOTTLHOLI-UHFFFAOYSA-N 314.389 2.283 30 40 DEEB COC(=O)c1ccc(S(=O)(=O)OCC(F)(F)F)c(C)c1 72050626 SBMMJRKVNVSLRB-UHFFFAOYSA-N 312.265 2.049 30 40 DEEB CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1 68752221 FOIXCNZDIQWLLR-OAHLLOKOSA-N 319.357 2.103 30 40 DEEB C#Cc1cccc(NC(=O)C(=O)N(C)[C@@H](CC)CSC)c1 125593346 NZTTZVJORNEMES-AWEZNQCLSA-N 304.415 2.206 30 40 DEEB C#CCOC[C@H]1CCCN(C(=O)COc2ccccc2F)C1 49031670 YNKCTSRRFDASBF-AWEZNQCLSA-N 305.349 2.093 30 40 DEEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1 20432090 KOHMBPWRRUKBMJ-LLVKDONJSA-N 319.430 2.015 30 40 DEEB N#Cc1ccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)nc1 1776009405 ZKPHNVFBRRMVLU-UHFFFAOYSA-N 320.400 2.337 30 40 DEEB Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccccc2C(F)(F)F)n1 12653146 PDFOAAMZYZAWIN-UHFFFAOYSA-N 311.267 2.155 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nc(C)c(C(C)=O)cc1C#N 32775979 AARGRGGCHJQBSC-NSHDSACASA-N 303.387 2.247 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@](C)(O)c2cccs2)cc1 76083949 ZBQBPRRJWWYEOQ-KRWDZBQOSA-N 315.394 2.398 30 40 DEEB O=[N+]([O-])c1ccc(/C=C/C(CCN2CCOCC2)=N/O)cc1 104270699 NIKBMIRIFUMZFU-MHMWZGQGSA-N 305.334 2.161 30 40 DEEB N#Cc1ccccc1-c1ccccc1C(=O)NC[C@H]1COCCO1 55846170 WRTZWGAELYHRSI-HNNXBMFYSA-N 322.364 2.370 30 40 DEEB N#Cc1ccc(N2CCC[C@H](C(=O)Nc3nccs3)C2)nc1 48367072 KYBSSKSLTPOZCU-LBPRGKRZSA-N 313.386 2.265 30 40 DEEB Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(C#N)c1 7389855 JIHORYKANKHSGR-UHFFFAOYSA-N 318.336 2.215 30 40 DEEB COC(=O)c1sccc1NS(=O)(=O)c1cccc(C#N)c1 7709012 FDUOEMLAVWNTLA-UHFFFAOYSA-N 322.367 2.207 30 40 DEEB N#CCc1cccc(C(=O)NCC[S@](=O)c2ccccc2)c1 71896465 MQPGHUOQZZYNIO-JOCHJYFZSA-N 312.394 2.290 30 40 DEEB CCC[C@@]1(C)NC(=O)N(Cc2ccc(OC)c(C#N)c2)C1=O 97229217 KKBITDKULUVUBD-MRXNPFEDSA-N 301.346 2.177 30 40 DEEB C[C@H](NC(=O)CSCc1ccc(C#N)cc1)c1cn[nH]c1 89904518 MVUMPPUGTKLJQG-NSHDSACASA-N 300.387 2.392 30 40 DEEB CS(=O)(=O)c1ccccc1NCCOc1ccc(C#N)cc1 78403769 NDBPZJIYLKNQLR-UHFFFAOYSA-N 316.382 2.453 30 40 DEEB Cc1ccc(C)c(CN(C)S(=O)(=O)N(C)[C@H](C)CC#N)c1 225754513 POKUAARTFJGWSQ-CQSZACIVSA-N 309.435 2.214 30 40 DEEB Cc1sc(NC(=O)CN[C@H](C)[C@H]2CCCO2)c(C#N)c1C 97374164 MJQMSIHYPVRPAN-ZWNOBZJWSA-N 307.419 2.332 30 40 DEEB CC(=O)C1=C(C)NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)C1 1857657205 FWNTWGZZTVSDGI-ZDUSSCGKSA-N 300.358 2.323 30 40 DEEB N#Cc1cccc(C(=O)N2CCC(Oc3cnccn3)CC2)c1 85557281 BVXLLBKBHOUYJW-UHFFFAOYSA-N 308.341 2.032 30 40 DEEB CC1CCC(=NNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 4429501 GPEUMXNMZJOZBT-UHFFFAOYSA-N 311.363 2.439 30 40 DEEB N#Cc1cccc(COC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 12796375 FRCMGYMCOZJQAI-MRXNPFEDSA-N 307.305 2.383 30 40 DEEB COC(=O)c1ccc(C(=O)N[C@H](C#N)c2ccccc2F)nc1 71889055 VRVQCEXUYCNKLG-CQSZACIVSA-N 313.288 2.002 30 40 DEEB N#C[C@@H]1CCCC[C@H]1OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 78612033 JHQCDNDCSODJOG-HBNTYKKESA-N 318.295 2.023 30 40 DEEB C=CCSc1ccccc1C(=O)NCCCN1CCOCC1 219809587 FVYHGMASAYWZBF-UHFFFAOYSA-N 320.458 2.417 30 40 DEEB N#CCC[C@H](C#N)CN1C(=O)C[C@]2(CCc3ccccc32)C1=O 195556971 HNABWBZRSZPMBJ-ACJLOTCBSA-N 307.353 2.073 30 40 DEEB CN(C[C@H]1CCCC[C@@H]1O)C(=O)NCC#Cc1ccccc1 96499694 NFSDWRXUAQJZGV-SJORKVTESA-N 300.402 2.231 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1cnc(-c2ccc(C)cc2C)s1 103718658 FYEKSJSRODUJHR-GFCCVEGCSA-N 313.382 2.495 30 40 DEEB CCOC(=O)/N=C(\NC(C)=O)c1cccc(Br)c1 5716512 UJXNUCGXROQXKN-UHFFFAOYSA-N 313.151 2.488 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)c(N)c1 3535340 CYICUSGFVAUHCI-HNNXBMFYSA-N 323.780 2.133 30 40 DEEB N#Cc1ccc(NC(=O)N(CCC(N)=O)Cc2ccccc2)cc1 40553488 KJPCQAGMBLOYGW-UHFFFAOYSA-N 322.368 2.468 30 40 DEEB COc1ccc(C(=O)[C@@H](C#N)C(=O)NCc2ccccc2)cc1 103503503 XIHRQYARGKXGHE-MRXNPFEDSA-N 308.337 2.334 30 40 DEEB COc1ccccc1N1CCN(C(=O)C2(C#N)CCCC2)CC1 26456268 YVGUFJSLZYSWOG-UHFFFAOYSA-N 313.401 2.428 30 40 DEEB CCN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1cccc(F)c1 11434860 KHLPAKPRXJBJCF-KRWDZBQOSA-N 303.381 2.456 30 40 DEEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1O 4739616 NDZLCFZIVTYPPG-FRKPEAEDSA-N 318.289 2.159 30 40 DEEB C=C(Br)CNc1ncc([N+](=O)[O-])c(NC2CC2)n1 69000932 APMISNQUACAZSO-UHFFFAOYSA-N 314.143 2.280 30 40 DEEB CC(=O)N[C@H](C)C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 79049696 PKMZWGRMIGQTKG-IAQYHMDHSA-N 301.390 2.190 30 40 DEEB COc1ccc(C2(CNS(=O)(=O)CC#N)CCCCC2)cc1 95439630 HIOGPQGSOCEGPP-UHFFFAOYSA-N 322.430 2.340 30 40 DEEB CO[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)[C@@H]1Cc1cccnc1 96200487 URIJKPUHRWMJRA-QZTJIDSGSA-N 321.380 2.425 30 40 DEEB O=[N+]([O-])C[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681934 YKZQLVNLDJUWPJ-REOHCLBHSA-N 309.084 2.092 30 40 DEEB C=CCn1c(SCC(=O)NC2CC2)nnc1-c1ccco1 12695219 AHLGVELDLSKJKH-UHFFFAOYSA-N 304.375 2.095 30 40 DEEB O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNCCCO 100114654 WXIYGDJKIWWZCA-UHFFFAOYSA-N 307.777 2.212 30 40 DEEB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C#N)cc1 70895 BBEAKJMEISOCPX-AWEZNQCLSA-N 309.329 2.002 30 40 DEEB C[C@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1ccnc1 53211998 PANMHLFQEWFTRZ-OAHLLOKOSA-N 323.400 2.055 30 40 DEEB CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)NC(C)=O 12338472 FVORTJYDAOIQLA-UHFFFAOYSA-N 317.267 2.130 30 40 DEEB N#Cc1cnc2ccc(Cl)cc2c1N1CC[C@H](C(N)=O)C1 76062960 PQLJXDRQBAIMAM-VIFPVBQESA-N 300.749 2.071 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100228766 USFMJVZBSHMYGN-WUJCHWTFSA-N 322.364 2.082 30 40 DEEB N#CCC[C@@H](C#N)CN1CCN(CCOc2ccccc2)CC1 25231077 GGPMLUNKYNPHRR-KRWDZBQOSA-N 312.417 2.127 30 40 DEEB C=CCn1nnnc1SCC(=O)Nc1ccc(CC)cc1 8020444 HZPRROBMILDTJC-UHFFFAOYSA-N 303.391 2.152 30 40 DEEB CC/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1CC 13425377 BXOGPVCDDOKCMU-UWENYHRYSA-N 323.393 2.494 30 40 DEEB Cc1cc(F)c2c(c1)CCCN2CCC(=O)N(CC#N)CC#N 65479293 KORKYYISNGZXNY-UHFFFAOYSA-N 314.364 2.153 30 40 DEEB C=CC1CCN(C(=O)c2ccnc(O[C@H]3CCOC3)c2)CC1 97110466 ZUVHFWBEPINZDF-HNNXBMFYSA-N 302.374 2.288 30 40 DEEB N#Cc1ccc(F)c(CNc2cccc(C(=O)NCCO)c2)c1 79016924 MACCUNZUDFIACK-UHFFFAOYSA-N 313.332 2.032 30 40 DEEB N#C[C@@H](NC(=O)c1csc(-c2ccoc2)n1)[C@H]1CCOC1 95394069 OCVUOZHKYIPWAO-GXSJLCMTSA-N 303.343 2.062 30 40 DEEB COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1sccc1C#N 88270815 TZXGDVXKZUAEPU-RYUDHWBXSA-N 306.387 2.471 30 40 DEEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCC 217436063 OKUJAFAFQGPQBH-UHFFFAOYSA-N 312.391 2.061 30 40 DEEB C#CCOc1c(C)cc(I)cc1C(=O)O 225279389 ASDFIMPLFOXRNE-UHFFFAOYSA-N 316.094 2.310 30 40 DEEB CS(=O)(=O)O[C@@H](Cn1cccn1)c1ccc(Cl)cc1 96345762 WKPYGPBICNVMHU-LBPRGKRZSA-N 300.767 2.254 30 40 DEEB C#CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21 100825305 NZLZPJIYTWQWIO-PFONDFGASA-N 304.396 2.043 30 40 DEEB N#C[C@H](C(=O)c1ccoc1)C(=O)N(CC(F)(F)F)C1CC1 101093456 SUWPJEOZYXQQSM-SNVBAGLBSA-N 300.236 2.155 30 40 DEEB CCc1ccc(C(=O)[C@H](C#N)C(=O)NC(C)C)cc1[N+](=O)[O-] 101432075 OLSGXKTYAXZDIL-LBPRGKRZSA-N 303.318 2.004 30 40 DEEB CC1(C)CC(=O)C(=CNc2ccc(O)c(C(=O)O)c2)C(=O)C1 4640714 GZSHKKCXRUFIEG-UHFFFAOYSA-N 303.314 2.344 30 40 DEEB CN(C)c1nc(Nc2ccc(Cl)cc2)nc(OCC#N)n1 2259615 YDQUEQNSRJTDHO-UHFFFAOYSA-N 304.741 2.237 30 40 DEEB COc1ccc(OC)c([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1 13125292 GGFATDDPEQYIMU-HNNXBMFYSA-N 314.345 2.173 30 40 DEEB CC(C)Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2 13510052 ZNVRTUVTANZLIA-UHFFFAOYSA-N 303.406 2.407 30 40 DEEB N#CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1 18829367 UMZNVSPZGKSENI-UHFFFAOYSA-N 320.308 2.078 30 40 DEEB N#Cc1cnc(N[C@H](CO)Cc2ccc(O)cc2)c(Cl)c1 97109398 KWAYSDLYAGBYTI-LBPRGKRZSA-N 303.749 2.328 30 40 DEEB C/N=C(\NCCCCCC(=O)OC)N[C@H]1CC[C@H](SC)C1 72792107 HFGJEZLLCPXVIA-STQMWFEESA-N 315.483 2.169 30 40 DEEB N#Cc1ccc(N2CCC[C@H]2C(=O)N2CCOCC2)cc1Cl 95407750 NBYNKXWKGSPJIL-HNNXBMFYSA-N 319.792 2.039 30 40 DEEB C#CCCCCNC(=O)N1CCO[C@@H](Cc2ccccc2)C1 95988917 AULCJNPPQXADDZ-KRWDZBQOSA-N 300.402 2.443 30 40 DEEB O=c1c2ccccc2nc(O)n1N=Cc1c[nH]c2ccccc12 409365239 XQVGJSMWDPDQPQ-UHFFFAOYSA-N 304.309 2.466 30 40 DEEB Cc1cc(C(=O)O)ccc1S(=O)(=O)N(CCC#N)CC1CC1 184998968 XCDOVFWQYYENJZ-UHFFFAOYSA-N 322.386 2.008 30 40 DEEB C=C1CCN([C@@H](C)C(=O)NCc2ccc(C(=O)O)cc2)CC1 577285677 LYPVXHINQMMRLP-ZDUSSCGKSA-N 302.374 2.042 30 40 DEEB C=CCN1CC[C@@H]2OCCC[C@]2(COCC2CCOCC2)C1 96065067 DQLFWGAHPGMRJM-ZWKOTPCHSA-N 309.450 2.487 30 40 DEEB NC1=C/C(=N\c2ccc(N)cc2)C(N)=C/C1=N/c1ccc(N)cc1 15020023 KKJZEUXMWDXPAU-QFFDILLMSA-N 318.384 2.395 30 40 DEEB in-vitro COc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(F)c1 6604818 ZGXVKHKFXIQVFT-MRXNPFEDSA-N 322.336 2.046 30 40 DEEB N#Cc1ccc(C(=O)NCCn2cc(-c3ccoc3)cn2)cc1 575614833 KAAMRFOPRWOOTL-UHFFFAOYSA-N 306.325 2.445 30 40 DEEB Cc1oc(-c2ccccc2)nc1CC(=O)[C@@H](C#N)C(=O)NC1CC1 102145081 HEUKNEFXVWUCKY-CQSZACIVSA-N 323.352 2.180 30 40 DEEB C#CCNc1nc(CC)nc2c1nnn2Cc1ccc(F)cc1 4985449 ULKBOWLAEXPTEO-UHFFFAOYSA-N 310.336 2.016 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1ccc(Sc2ccccn2)cc1 102763979 FLUJHUYJAOLHOW-CYBMUJFWSA-N 311.366 2.301 30 40 DEEB N#C[C@]1(NC(=O)Cc2cc(-c3ccccc3)on2)CCSC1 81024279 WCQQYKHECZTAFT-MRXNPFEDSA-N 313.382 2.400 30 40 DEEB C=CCO[C@H]1CCN(C2CCOCC2)[C@H]1Cc1cccnc1 96200542 IRRJIHWZZOKQEX-ROUUACIJSA-N 302.418 2.449 30 40 DEEB C=CCNC(=S)Nc1nc(OC)cc(N2CCC[C@H](C)C2)n1 260715072 LSBZBRFURZYCLO-NSHDSACASA-N 321.450 2.194 30 40 DEEB C=C(C)CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 50507722 VXFDUTKRIXJONJ-UHFFFAOYSA-N 320.433 2.406 30 40 DEEB CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 5952619 XBUYKNZBZRJCLF-RQZCQDPDSA-N 317.370 2.463 30 40 DEEB C=CCN1CCN([C@H](CC)c2nnnn2C2CCCCC2)CC1 19500617 ZNTXMGSLTZVRAW-MRXNPFEDSA-N 318.469 2.433 30 40 DEEB C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(N(C)C)c1C 154684384 HLNGXIJMKQFHRL-UHFFFAOYSA-N 303.406 2.424 30 40 DEEB C=CCn1c(SCCNCCO)nnc1C1CCCCC1 2638956 FQPAZEFUGNZZQA-UHFFFAOYSA-N 310.467 2.186 30 40 DEEB N#Cc1ccc(OCn2nnc3ccccc3c2=O)c(Cl)c1 7856291 OMDVKSXRNJYRKK-UHFFFAOYSA-N 312.716 2.353 30 40 DEEB COCCC[C@H](C)C(=O)N1CCc2c(sc(N)c2C#N)C1 97047444 JFSDPAIIDPRPSI-JTQLQIEISA-N 307.419 2.149 30 40 DEEB CCOCCC/N=C(/NCc1csc(C)n1)N1CCCC1 72271887 CJCRDINLXYHRBQ-UHFFFAOYSA-N 310.467 2.420 30 40 DEEB CCc1cnc(CN(C)[C@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 78899702 AFIDDIIXDNHACZ-GJZGRUSLSA-N 315.421 2.187 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@@H](O)c2cccc(F)c2)cc1 95962343 KPVCBZYXZXSZLR-QGZVFWFLSA-N 313.328 2.301 30 40 DEEB N#C[C@H](c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 98071618 HTNRLIBJOFXXPT-GFCCVEGCSA-N 306.281 2.487 30 40 DEEB Cc1cc(C)nc(N/N=C/c2ccc(N3CCNCC3)s2)n1 5938299 QFFOIOYUGPBZCB-LICLKQGHSA-N 316.434 2.011 30 40 DEEB C=C(C)C(=O)Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 67138 GEZYWWQZBTZXQN-HMEQZMJYSA-N 323.348 2.480 30 40 DEEB Cc1ncccc1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 75607177 XNHQERXFHHYRTN-UHFFFAOYSA-N 318.340 2.282 30 40 DEEB O=C(C[n+]1cccc(Br)c1)c1ccc(O)c(O)c1 1668828 FSXDTIDVSHHSHK-UHFFFAOYSA-O 309.139 2.031 30 40 DEEB Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2cccnc2)c1 18161846 LLWQTYQUSRUIBH-UHFFFAOYSA-N 313.357 2.249 30 40 DEEB Cn1nc(C(=O)Nc2cccc(C#N)c2)c2ccccc2c1=O 3609103 DCKYDJIWTYRHNE-UHFFFAOYSA-N 304.309 2.057 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 69706535 CMXWGMBSIJYAPM-IJLUTSLNSA-N 321.174 2.007 30 40 DEEB COC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(CC#N)cc1 65497990 YFPSNOIMKGVXFC-AWEZNQCLSA-N 303.362 2.462 30 40 DEEB C=CCN1C(=O)/C(=N/Nc2nc(C)cc(C)n2)c2ccccc21 6510260 QMFFUWNBQHWCJY-HMMYKYKNSA-N 307.357 2.442 30 40 DEEB C=CCn1nnnc1SCC(=O)Nc1ccccc1Cl 8021409 UGYHUNHRKHABCE-UHFFFAOYSA-N 309.782 2.243 30 40 DEEB Cc1cc[nH]c(=O)c1C(=O)OC[C@H](C#N)Cc1cccs1 96014211 XOTYBSABKQMZRB-NSHDSACASA-N 302.355 2.284 30 40 DEEB N#Cc1cc(F)ccc1CN1C(=O)CN(C2CCCC2)C1=O 84344004 OZVZFAWEORSNLK-UHFFFAOYSA-N 301.321 2.404 30 40 DEEB N#Cc1ccc(O)c(NC(=O)c2cc(-n3cccn3)ccn2)c1 78998410 UUZUTKDXRODFNL-UHFFFAOYSA-N 305.297 2.097 30 40 DEEB CNC(=O)[C@@H](C#N)Cc1cc2cc3c(cc2nc1Cl)OCO3 44901632 KAJLACXOSJQKSA-SNVBAGLBSA-N 317.732 2.045 30 40 DEEB N#CC1(c2nc(CC(=O)NC3CCCC3)no2)CCCCC1 96449326 UJVVVOFORANACB-UHFFFAOYSA-N 302.378 2.396 30 40 DEEB CC1CCN(c2nn(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 256047358 MBJCRZVWBCBLTR-UHFFFAOYSA-N 312.333 2.283 30 40 DEEB N#Cc1ccc(N2CCN(C[C@H]3CCCCO3)CC2)c(F)c1 69590213 LFKORCPWKGAQLM-OAHLLOKOSA-N 303.381 2.388 30 40 DEEB COc1ccccc1NC(=O)[C@@H](Cc1cccs1)/C(N)=N/O 4169788 WRWQMLNYQGCYDF-NSHDSACASA-N 319.386 2.301 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2)c1 14898614 JKERYVIICWKDIW-UHFFFAOYSA-N 315.350 2.475 30 40 DEEB N#Cc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)c(F)c1 10497383 CGKRGJOKYKOGQI-UHFFFAOYSA-N 301.321 2.452 30 40 DEEB Cc1cc(C)n(-c2cc(N/N=C/c3ccc(O)cc3O)ncn2)n1 4713129 SXBNZXXHULDSJQ-UFWORHAWSA-N 324.344 2.136 30 40 DEEB C/C(=N\N1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccco1 101023499 XYWJZNUGCHYKBQ-WWDXZGSNSA-N 301.390 2.370 30 40 DEEB C=C(C)CNC(=S)NNC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C 105700613 LWHGHPLXZJNAFQ-SDDRHHMPSA-N 314.524 2.230 30 40 DEEB CCN(CC#N)C(=O)COc1ccc(Br)cc1F 58023086 HRJNPXIJNMVXPF-UHFFFAOYSA-N 315.142 2.339 30 40 DEEB N#CC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1 65609448 NXXOIFOJDVTDGY-UHFFFAOYSA-N 315.398 2.497 30 40 DEEB C[C@H](CC#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1 71830902 PKJWKGHEXVJROQ-CYBMUJFWSA-N 305.809 2.329 30 40 DEEB Cn1c(CNC(=O)C2(C#N)CCCCC2)nnc1C1CCC1 97108949 FSSZQHIVEJMJIG-UHFFFAOYSA-N 301.394 2.173 30 40 DEEB C=C(Cl)CN1CCN(Cc2nc([C@H](C)OCC)no2)CC1 75916676 BLXVOOAWEYCFON-LBPRGKRZSA-N 314.817 2.037 30 40 DEEB C=C(Br)CN(C)C1CCN(C[C@H]2CCOC2)CC1 95431997 IHAHZFYABJQOSV-CYBMUJFWSA-N 317.271 2.328 30 40 DEEB N#CC1(C(=O)N2CCC(Nc3cccnn3)CC2)CCCCC1 69842376 QQFUVAGFLXOUDY-UHFFFAOYSA-N 313.405 2.354 30 40 DEEB Cc1cc(O)nc(N/N=C\c2cc(Br)ccc2O)n1 8619256 FUEYAMPVHZVECP-NSIKDUERSA-N 323.150 2.405 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1cccc(O)c1 12349012 UTGLZCSOKFFZOI-CQSZACIVSA-N 311.345 2.037 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCO[C@H]2CCC[C@@H]21 56197398 AJVRDRJFVVOCMJ-NOLJZWGESA-N 300.358 2.105 30 40 DEEB NC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1 1995055 YFBHQOAFWDHHHT-UHFFFAOYSA-O 310.160 2.263 30 40 DEEB COc1ccc(OC)c(/N=C/c2c(CO)cnc(C)c2O)c1 5110636 XITHRMVFMXBKEW-QGMBQPNBSA-N 302.330 2.356 30 40 DEEB Cc1cc(C)n(C[C@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 69349789 MBSQWJKIZHGJEE-GOSISDBHSA-N 310.401 2.273 30 40 DEEB CN(CC#N)S(=O)(=O)c1ccc(Br)c(Cl)c1 95939315 MLXFOPDLWYCVJS-UHFFFAOYSA-N 323.599 2.247 30 40 DEEB N#Cc1ccc(OC[C@H]2CN(C3CCC3)Cc3cncn3C2)nc1 96207668 KIDJSLWZUVWBSM-HNNXBMFYSA-N 323.400 2.213 30 40 DEEB CC1CCN(c2nn(-c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 256046079 CNVAJFFIOFZLFI-UHFFFAOYSA-N 312.333 2.283 30 40 DEEB CCNC(=NCc1ccc(C(=O)N2CCCCC2)cc1)NCC 252491283 LKRYIQOUCREFKI-UHFFFAOYSA-N 316.449 2.388 30 40 DEEB N#Cc1ccc(NCCNC(=O)c2ccccc2Cl)nc1 32828153 HLWBFBYWLOSWFQ-UHFFFAOYSA-N 300.749 2.449 30 40 DEEB COc1ccc(-c2c(C#N)c(N)nc(S)c2C#N)cc1OC 529144 CARDKCLYCJUUCP-UHFFFAOYSA-N 312.354 2.380 30 40 DEEB C=CCc1ccc(OCC(=O)NC[C@H]2CCCO2)c(OC)c1 22835862 JGCRQNDOVVYTGP-CQSZACIVSA-N 305.374 2.098 30 40 DEEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1Cc1ccccc1 12982306 LCZQCTAMBJHILO-UHFFFAOYSA-N 319.368 2.499 30 40 DEEB CCCc1cc(NC(=O)COc2ccc(C#N)cc2OC)n[nH]1 72277536 FLOBSWAEJWVEMB-UHFFFAOYSA-N 314.345 2.260 30 40 DEEB N/C(=N/OCc1c(F)cccc1Br)[C@@H]1CCOC1 92896973 SYPXQEGFVXNZIG-MRVPVSSYSA-N 317.158 2.414 30 40 DEEB C/N=C(/NCc1ccc(C)cc1OCCOC)N[C@H]1C[C@H]1C 95975709 DREKGLRGUBBOKS-HIFRSBDPSA-N 305.422 2.094 30 40 DEEB C=C(Cl)CS(=O)(=O)NCCc1ccc(F)c(OC)c1 195578850 UQQHZIGRAALAEK-UHFFFAOYSA-N 307.774 2.049 30 40 DEEB CCCS(=O)(=O)/N=C(\O)c1cc(C)n(-c2ccccc2)n1 96416185 SLBVEHBCADVFNM-UHFFFAOYSA-N 307.375 2.225 30 40 DEEB C#CCN(C)C(=O)c1onc(-c2ccc(F)cc2)c1[C@H](C)O 253395990 CYPJHGNWWCUGQI-JTQLQIEISA-N 302.305 2.239 30 40 DEEB biogenic,in-vitro CCN/C=C(\C(=O)OCC)C(=O)c1cnc(Cl)c(F)c1 100205230 VPSFKAXOHMEKSN-CLFYSBASSA-N 300.717 2.113 30 40 DEEB CN(C)/N=C1\C[C@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N 268112 CXUJDDXXXCSOIH-CVZTXRPJSA-N 302.341 2.159 30 40 DEEB Cc1nnc(N(C)C[C@H]2COc3ccccc3O2)c(C#N)c1C 29525286 ZPKQOSPZBMTBAD-ZDUSSCGKSA-N 310.357 2.241 30 40 DEEB Cc1ccc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)nn1 69895454 PCPXHJYSBXZURI-UHFFFAOYSA-N 321.384 2.373 30 40 DEEB O=C1COc2ccc(C(=O)C[n+]3ccc4ccccc4c3)cc2N1 6671077 JYOUZGVUXCYSPF-UHFFFAOYSA-O 319.340 2.341 30 40 DEEB CN(C)/C(=N/CCC(=O)N1CCCCC1)NCc1ccccc1 97001269 VOSJRLADPLPIHJ-UHFFFAOYSA-N 316.449 2.096 30 40 DEEB C[C@H](c1cccnc1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 71908184 LSPQWBRHPIUKDY-OAHLLOKOSA-N 320.396 2.472 30 40 DEEB C=CCO/N=C1\CC(C)(C)[C@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC 101511012 PGNIJSXGOBLLOU-UQVNSJMISA-N 323.389 2.319 30 40 DEEB CCN(CC#N)S(=O)(=O)c1ccc(Br)s1 45049805 LMTUYWQNTYVFNK-UHFFFAOYSA-N 309.210 2.045 30 40 DEEB C[C@H](O)CN(CC(=O)Nc1sccc1C#N)c1ccccc1 69490642 AZJFLTRIGFCCMR-LBPRGKRZSA-N 315.398 2.446 30 40 DEEB Cc1sc(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c(C#N)c1C 69569643 UKTCTDUWPZODAA-SNVBAGLBSA-N 303.387 2.186 30 40 DEEB CN(Cc1ccco1)C(=O)CN(C#N)c1ccc(F)c(C#N)c1 96436674 IDYQZJHLKPAZMU-UHFFFAOYSA-N 312.304 2.236 30 40 DEEB C=CCCC(=O)N[C@@H](C)CN1CCN(c2ccccc2)CC1 72295387 DIJJMJAUVCGBOE-INIZCTEOSA-N 301.434 2.280 30 40 DEEB CCN(C(=O)N(C)C[C@@H]1CCN(C)C1)c1ccc(C#N)cc1 89969438 GNWSMVKUPXSQKE-OAHLLOKOSA-N 300.406 2.388 30 40 DEEB CC(C)(C#N)CC(=O)N1CCN(C(=O)NC2CCCCC2)CC1 408137254 CXUYFMXSGCFLOS-UHFFFAOYSA-N 320.437 2.113 30 40 DEEB C=CCSc1nnc(-c2cnn(C)c2)n1C[C@@H]1CCCO1 36631408 AZBBERJJBQCNCY-LBPRGKRZSA-N 305.407 2.136 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC[Si](C)(C)C 195530503 CEWGXLKKFPVTKN-UHFFFAOYSA-N 306.438 2.217 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C1CCOCC1)C2 96056942 NNZXCWRZSBMUKM-SJLPKXTDSA-N 323.433 2.013 30 40 DEEB Cc1nc(-c2ccc(C(=O)N3CC(O)(CC#N)C3)cc2)cs1 252479584 BIAAWOSNVPARLR-UHFFFAOYSA-N 313.382 2.219 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc1 63925 XPQVEXHNVYPCAX-ORSADLTHSA-N 317.348 2.089 30 40 DEEB C#CCOC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 51726321 MECGPXZVDAOBOT-UHFFFAOYSA-N 314.362 2.451 30 40 DEEB Cc1ccccc1N1OS(=O)(=O)C[C@]1(C#N)c1ccccc1 1725415 BEYQPFIHAXBSIA-MRXNPFEDSA-N 314.366 2.496 30 40 DEEB C#CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 58292517 MDEVORHRBUGHFI-RYUDHWBXSA-N 305.353 2.194 30 40 DEEB O=C(O)c1ccc(C/N=C/c2ccc(N3CCOCC3)o2)cc1 409014453 PIOAVBMIEBLDAR-LDADJPATSA-N 314.341 2.434 30 40 DEEB N#Cc1ccsc1NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 6882364 PWMKVWUONPOYOD-LLVKDONJSA-N 303.387 2.349 30 40 DEEB C=CCC[C@H](O)CN1CCC[C@@H](C(=O)N2CCC(C)CC2)C1 195539855 QIAYZXQBELYIIY-SJORKVTESA-N 308.466 2.284 30 40 DEEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccccn1)C2 96229889 VLYXLDKORQFOTJ-GOSISDBHSA-N 313.401 2.255 30 40 DEEB N#C[C@@H]1CCCC[C@H]1OC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 245312452 JHQCDNDCSODJOG-GARJFASQSA-N 318.295 2.023 30 40 DEEB CC1(C)OB(c2cccnc2C(=O)NC2CCCC2)OC1(C)C 206104702 OGBXDIHIQOGQGX-UHFFFAOYSA-N 316.210 2.053 30 40 DEEB Cc1nc(C(=O)N[C@H](CC(=O)O)c2ccccc2)ccc1C#N 71805654 AYPKUDMBSCQIGR-OAHLLOKOSA-N 309.325 2.208 30 40 DEEB C#CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc21 52845797 PGLLYIKCIBVCID-QUCCMNQESA-N 321.424 2.418 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2C)cc1 33985090 XSPLMCFETZHWCL-ICFOKQHNSA-N 323.418 2.238 30 40 DEEB N#C[C@@H]1C(=O)N=C(N2CCc3ccccc32)NC12CCCCC2 9096613 WUIGEFCKYPAWFX-CQSZACIVSA-N 308.385 2.378 30 40 DEEB CCN(CCC#N)S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] 65626654 VSOHTYOJBPMZIZ-UHFFFAOYSA-N 317.754 2.172 30 40 DEEB C=CCc1cc(-c2cc(C[C@@H](O)CO)ccc2O)ccc1O 14585210 LHJCLTLPXXKFTJ-OAHLLOKOSA-N 300.354 2.389 30 40 DEEB biogenic Cc1cc(NCc2ccccc2)nc(N2CCNCC2)c1C#N 71279805 LNRRZMCWBPNJEY-UHFFFAOYSA-N 307.401 2.283 30 40 DEEB C=CCN(Cc1ccon1)S(=O)(=O)c1ccc(OC)cc1 77238466 YYWSJVUPWADPAH-UHFFFAOYSA-N 308.359 2.060 30 40 DEEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccccc2)CC1 70462094 QZUGRLGRSGSWFZ-UHFFFAOYSA-N 306.369 2.103 30 40 DEEB CN(Cc1cnn(C)c1)C(=O)CSCc1ccc(C#N)cc1 47866993 NJLJWBODEALEMY-UHFFFAOYSA-N 314.414 2.184 30 40 DEEB C=CCCC(=O)N1C[C@H]2CN(c3ccc(C4CC4)nn3)C[C@@H]2C1 1888842702 WJARFSPPNUYGTE-HUUCEWRRSA-N 312.417 2.215 30 40 DEEB Cc1ccc(S(=O)(=O)O[C@@]23CC[C@H]4C[C@H]2CC[C@@]43O)cc1 100882704 OUQYXICAGIWFHJ-XNISGKROSA-N 308.399 2.394 30 40 DEEB C=C(C)CNC(=S)NC[C@@H](C)N1CCc2ccccc2C1 40071330 UVSZYKJJPIIRGE-CQSZACIVSA-N 303.475 2.473 30 40 DEEB CCOCCCN/C(N)=N/CCc1ccc(OC(F)F)cc1 69809867 LBWKWLQVRUTHRW-UHFFFAOYSA-N 315.364 2.161 30 40 DEEB CN(CN(C)/N=C\c1ccccc1O)/N=C\c1ccccc1O 4758785 MKTFFUOIIVKAQQ-ZAORYEFMSA-N 312.373 2.287 30 40 DEEB COc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1 4723515 HPEGXABOKQTPRP-UHFFFAOYSA-N 315.285 2.081 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 71796783 PWKULGGAIKIAEH-BBRMVZONSA-N 324.384 2.423 30 40 DEEB C/N=C(\NCCCCCC(=O)OC)N[C@@H]1CC[C@@H](SC)C1 72792108 HFGJEZLLCPXVIA-CHWSQXEVSA-N 315.483 2.169 30 40 DEEB CCN(CCC#N)S(=O)(=O)Cc1cccc2cccnc12 95398368 GRORHNPCCUAIIU-UHFFFAOYSA-N 303.387 2.300 30 40 DEEB CCO[C@H]1C[C@@H](O)C12CCN(C(=O)C1(C#N)CCCCC1)CC2 89986281 QEYMJYHWCZYRLF-CABCVRRESA-N 320.433 2.239 30 40 DEEB CCNC(=S)NCCNc1nc2ccc(C)cc2cc1C#N 35313088 FJUIOGQLKOOWOG-UHFFFAOYSA-N 313.430 2.311 30 40 DEEB C/N=C(/NC)NCC1CCN(Cc2ccccc2Cl)CC1 78612463 DGJSUDPQQOIKGU-UHFFFAOYSA-N 308.857 2.347 30 40 DEEB C#CCOC(=O)c1cc(-n2cccc2)ccc1N1CCN(C)CC1 226278244 OUXQIPVBASGPSK-UHFFFAOYSA-N 323.396 2.019 30 40 DEEB C[C@@H](O)CNC(=O)c1cccc(OCc2cccc(C#N)c2)c1 92315304 FUJCGZVJVKWULT-CYBMUJFWSA-N 310.353 2.248 30 40 DEEB Cc1ccc(O[C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225462237 SYYHCLNJNFJVSP-MRXNPFEDSA-N 322.368 2.340 30 40 DEEB CC/C(=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 508016 DIXAWOKKVCXKMB-FZDNWWAKSA-N 307.390 2.104 30 40 DEEB C=CCN(c1ccc(C(=O)NCC(C)C)cc1)S(C)(=O)=O 571953 OHXSYFPKSLBDSP-UHFFFAOYSA-N 310.419 2.024 30 40 DEEB N#Cc1cccnc1NCCNC(=O)C1(c2ccc(F)cc2)CC1 53218841 ZSZISAIHQLAYTO-UHFFFAOYSA-N 324.359 2.352 30 40 DEEB CC(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)O)S2)cc1 9189431 DTEAZCJUKPARQD-LUMBYOQCSA-N 319.386 2.206 30 40 DEEB Cn1cc(S(=O)(=O)/N=C(\O)CCCc2ccccc2)cn1 48676346 GAGQBHLODFHXFV-UHFFFAOYSA-N 307.375 2.088 30 40 DEEB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc(C#N)n1 14144114 RJSOLCLMJJBPRT-UHFFFAOYSA-N 324.171 2.115 30 40 DEEB N#Cc1cccnc1N[C@H]1CCCN(Cc2noc(C3CC3)n2)C1 75128553 QSZAWDZLRLYIHV-AWEZNQCLSA-N 324.388 2.290 30 40 DEEB CCCN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O 409253556 ZPKHZMOBWIQSID-GXDHUFHOSA-N 308.341 2.468 30 40 DEEB COC(=O)c1ccc(Cn2c(C#N)ccc2Cn2ccnc2)o1 78404678 WFXOXLGMEPAFPA-UHFFFAOYSA-N 310.313 2.032 30 40 DEEB Cc1nnc(N2CCc3c(nc(C(C)C)n3C)C2)c(C#N)c1C 69534926 CCUOBMAEAQQDHL-UHFFFAOYSA-N 310.405 2.385 30 40 DEEB Cc1cc(N2CCN[C@@H](C)C2)n2c(nc3ccccc32)c1C#N 4625700 ABTIPJUVTSPXJO-ZDUSSCGKSA-N 305.385 2.466 30 40 DEEB Cc1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)n1C 3477885 MAZDTYRUSUSACN-SECBINFHSA-N 301.375 2.115 30 40 DEEB CCc1c(C(=O)N(CC)C[C@@H](C)C#N)cnn1-c1ccccn1 65608948 IXGVNJJNAPNAHT-ZDUSSCGKSA-N 311.389 2.451 30 40 DEEB CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN([C@@H](C)CC#N)C1 75503991 DPDCZUBSIBLIQW-NWDGAFQWSA-N 305.344 2.411 30 40 DEEB Nc1nc(N)nc(N/N=C\c2cccc(Oc3ccccc3)c2)n1 85883600 YKCBNINIZZZBMO-GRSHGNNSSA-N 321.344 2.274 30 40 DEEB C=CCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O 5006487 SDEBPJLMEBJMLU-UHFFFAOYSA-N 322.320 2.154 30 40 DEEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccc(O)c2O)c1 2654435 MDIQNZJBXZVKKE-CXUHLZMHSA-N 320.370 2.027 30 40 DEEB Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)c([N+](=O)[O-])c1 566049 NXOIMQVDJRXKNT-VIZOYTHASA-N 304.331 2.330 30 40 DEEB COc1ccccc1[C@@H](C#N)NC(=O)[C@H](O)C1CCCCC1 225478856 SEEHVWYVXIGLTE-GDBMZVCRSA-N 302.374 2.317 30 40 DEEB NS(=O)(=O)c1ccc(/N=C\c2cnc3ccccc3n2)cc1 104202487 XGKNIPYBIMLSLI-MFOYZWKCSA-N 312.354 2.028 30 40 DEEB COc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5012158 CROFOOOIISPNIU-UHFFFAOYSA-N 320.352 2.288 30 40 DEEB C=CCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 6430500 BGBHGJZGKHALPH-UHFFFAOYSA-N 305.337 2.302 30 40 DEEB C=CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1Br 408743360 VWGWCSWSBFYDHE-JXMROGBWSA-N 323.146 2.194 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(OC)c2)C1=O 409144060 NWQUDYLMQSYXFW-YRNVUSSQSA-N 322.748 2.436 30 40 DEEB CNC(=O)[C@@H]1CN(Cc2ccccc2C#N)c2ccccc2O1 7254966 IXSNMUPLHMEKRW-KRWDZBQOSA-N 307.353 2.072 30 40 DEEB COC(=O)c1cccc(Cn2ccc3occc3c2=O)c1C#N 96484841 LNPMRTYLXIWVPP-UHFFFAOYSA-N 308.293 2.301 30 40 DEEB N#Cc1ccc(N2CCC(OCCN3CCCCC3)CC2)cn1 97227407 XOPCVRHLNLOGJI-UHFFFAOYSA-N 314.433 2.425 30 40 DEEB COc1cc(/C=C\C(C)=N/N=C(/N)S)cc(OC)c1OC 5830953 YTTUUDPDUGHROI-JMWGHLCNSA-N 309.391 2.346 30 40 DEEB N#Cc1cccc(C(=O)NCC[C@@H](O)c2ccc3c(c2)OCO3)c1 85560684 ZGDTXRROKHRIOQ-OAHLLOKOSA-N 324.336 2.140 30 40 DEEB Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)C1[C@@H]2CCCC[C@@H]12 102688867 RSOWCDUGAPNPCV-CHWSQXEVSA-N 318.398 2.108 30 40 DEEB Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1CC(F)(F)F 3188230 IADOFPNDLPYCEB-GIJQJNRQSA-N 302.344 2.249 30 40 DEEB Cn1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cn1 24507472 JDTQVZXGNJQVOC-UHFFFAOYSA-N 307.275 2.220 30 40 DEEB C=CC/N=C(\NCc1ccccn1)NCc1scnc1C 72271903 MFDGFTMCLCVFAM-UHFFFAOYSA-N 301.419 2.268 30 40 DEEB O=[N+]([O-])c1ccc(/C=N/NC(=S)NCCc2ccccc2)o1 3240696 PPIPTRJFPJMLFF-MHWRWJLKSA-N 318.358 2.229 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2cccn2)C1 65625635 XCANJDQYWQTXSJ-ZBFHGGJFSA-N 324.384 2.386 30 40 DEEB C=CCN1CCOC[C@]2(C1)CN(Cc1ccc(C)s1)CCO2 96229405 OZTLEZGEHIAXMZ-KRWDZBQOSA-N 322.474 2.146 30 40 DEEB O=C1N[C@@H](c2ccccc2)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1=O 102798684 KJXVTACANCUNQN-RHIYTYFCSA-N 324.292 2.304 30 40 DEEB Cc1sc(NC(=O)COC(=O)c2ccccn2)c(C#N)c1C 8332649 DHRVOTIHBHZTFF-UHFFFAOYSA-N 315.354 2.427 30 40 DEEB S[C@H]1N=C(c2ccco2)N2[C@H](S)N=C(c3ccccc3)N12 56672375 HEROLBALBGCVHZ-KGLIPLIRSA-N 316.411 2.446 30 40 DEEB O=C1CSC(=S)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1714146 UMJYWCAHEYFAMO-UUILKARUSA-N 315.763 2.442 30 40 DEEB in-vitro C[C@@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccsc1 76019850 KZPAZHUERCKTNL-MRXNPFEDSA-N 315.398 2.327 30 40 DEEB COc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1OC 7056297 MWWJHDJECSDMJT-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB C=C(Br)CN(C)C[C@@H](O)COCc1ccccc1 71909524 WBVMWJRMFUVLOQ-CQSZACIVSA-N 314.223 2.405 30 40 DEEB COc1ccc(Br)c(CC(=O)NC2(C#N)CC2)c1 96481600 LMFHCKAJTWKIFU-UHFFFAOYSA-N 309.163 2.173 30 40 DEEB Cc1cc(C#N)ccc1S(=O)(=O)Nc1cnccc1N(C)C 77966227 ZYIHJNQXQNBJJH-UHFFFAOYSA-N 316.386 2.129 30 40 DEEB CC(=O)C[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 55243467 JHQIZBXNUJVHRC-MSOLQXFVSA-N 300.402 2.342 30 40 DEEB biogenic N#C[C@H]1CCCC[C@H]1OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 78612038 JHQCDNDCSODJOG-GMTAPVOTSA-N 318.295 2.023 30 40 DEEB Cc1cc(C)c(N2CC[C@@H](Nc3cnc(C#N)cn3)C2=O)c(C)c1 225593111 WNAADLVVROAFJP-OAHLLOKOSA-N 321.384 2.491 30 40 DEEB N#Cc1nccnc1O[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1 225799256 XCDDATMAARJYGP-LQYUOIDQSA-N 320.352 2.041 30 40 DEEB CC[C@H](/C(O)=N/[C@H]1CCN(C(=N)O)C1)N(C)Cc1ccccc1 330031937 GKGZVVFENYTIJA-LSDHHAIUSA-N 318.421 2.421 30 40 DEEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1ncnc1N2 65675 YLANSQWJVWAMEV-CQSZACIVSA-N 311.301 2.208 30 40 DEEB CC[C@@H](O)CN(CC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1 106186960 BFUUOEQTDHHUKG-SJLPKXTDSA-N 317.433 2.318 30 40 DEEB C[C@H]1CN(C(=O)NCCOc2ccc(C#N)cc2)CC(C)(C)O1 173799203 FWZOJDAPQBMALE-ZDUSSCGKSA-N 317.389 2.146 30 40 DEEB N#CC1(CS(=O)(=O)N2CCC[C@H]2COc2ccccc2)CC1 97144369 JEGYKQYSCYMMCA-AWEZNQCLSA-N 320.414 2.163 30 40 DEEB C/N=C(/NCc1cccc(Cn2ccnc2C)c1)N1CCCC1 95349747 WYRZPUBTDLDMQV-UHFFFAOYSA-N 311.433 2.411 30 40 DEEB CC(C)Cc1cc(-c2c(C#N)c(N)nc3c2CN(C)CC3)n[nH]1 72151115 YZBHSKDTHKSQDW-UHFFFAOYSA-N 310.405 2.112 30 40 DEEB N#Cc1ncn(Cc2csc(-c3ccc4c(c3)OCO4)n2)n1 69414664 HRFCEDKNJDPGKC-UHFFFAOYSA-N 311.326 2.050 30 40 DEEB CCNC(=S)N/N=C/c1cccn1-c1ccc(N(C)C)cc1 6205766 PUMDYCDJNITUEO-LDADJPATSA-N 315.446 2.361 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)CCCC(=O)c1ccc(Cl)cc1 102750755 VSPGTLKIFFLEQG-GFCCVEGCSA-N 306.749 2.148 30 40 DEEB COC(=O)c1ccc(CCNC(=O)C2(C#N)CCCC2)cc1 24438031 WJVPZDOZTBCJBR-UHFFFAOYSA-N 300.358 2.216 30 40 DEEB N#Cc1c[nH]c(C(=O)NCc2ccc(N3CCCCC3=O)cc2)c1 95406895 NOIICTHXNPZDMJ-UHFFFAOYSA-N 322.368 2.333 30 40 DEEB Cc1cc(C)c(C#N)c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)n1 12966052 PQBLWZIUTKQTDR-BETUJISGSA-N 319.430 2.298 30 40 DEEB Cc1nc2c(C#N)cnn2c2c1CCN(Cc1ccccc1)N2C 4072901 CCBOUNDSTIJLEX-UHFFFAOYSA-N 318.384 2.319 30 40 DEEB N#Cc1cccc(NC(=O)CSc2nnc3ccccn23)c1 5212963 DNPRKVIYWPMNQK-UHFFFAOYSA-N 309.354 2.332 30 40 DEEB CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 4889008 CWCSOESEGBIAJB-HNNXBMFYSA-N 319.357 2.485 30 40 DEEB C=CCn1c(CCNC(=O)CC[C@H](C)O)nc2ccccc21 7343629 FREFJVOQALAZCO-ZDUSSCGKSA-N 301.390 2.042 30 40 DEEB N#CC1(NC(=O)CSCc2nc3ccccc3[nH]2)CCC1 69517409 AZRCJIYTMMOMTN-UHFFFAOYSA-N 300.387 2.359 30 40 DEEB Cc1ccc(Cc2nnc(/N=C(\O)C3=COCCO3)o2)cc1 35588340 DENPBQVPOXKSLH-UHFFFAOYSA-N 301.302 2.445 30 40 DEEB C=CCCC[C@@H](C)NC(=O)N1CCC(C)(C)S(=O)(=O)CC1 194173975 SWWXRGQSFSDMPY-CYBMUJFWSA-N 316.467 2.340 30 40 DEEB CCc1nsc(N2CCCN(C[C@H](C#N)CCC#N)CC2)n1 96435856 GJCUBZSATKWJPR-ZDUSSCGKSA-N 318.450 2.056 30 40 DEEB Cc1ccc(O)c(C(=O)c2cnn(-c3oc(C)nc3C#N)c2)c1 55149278 XNSQUSFZPNLUQA-UHFFFAOYSA-N 308.297 2.285 30 40 DEEB COC(=O)c1cc(=O)nc(N/N=C/c2ccc(C)cc2)s1 18146011 GZXCYZAEDXQQMW-OVCLIPMQSA-N 303.343 2.044 30 40 DEEB CC(C)(C)[C@H](CCO)NC(=O)NCc1ccc(C#N)cc1F 162998204 XNAPTAHMMIRMSA-AWEZNQCLSA-N 307.369 2.294 30 40 DEEB CC#CCSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12 1888913714 LKRNDFVWYCSUHC-UHFFFAOYSA-N 314.345 2.135 30 40 DEEB C=CCOc1c(Cl)cc(CNc2nnnn2C)cc1OC 7601761 ATPFKWJSGJNNIY-UHFFFAOYSA-N 309.757 2.049 30 40 DEEB COC(=O)c1ccc(CN(C)Cc2cc(C#N)ccc2F)[nH]1 97081519 ZXYBONILLBNYPH-UHFFFAOYSA-N 301.321 2.444 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 8300534 JBBTURNZLQDBNC-MELADBBJSA-N 305.447 2.140 30 40 DEEB biogenic,in-vitro Cc1nc2ccccc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1 500338 VMABUNVMWSSEQB-LICLKQGHSA-N 308.297 2.495 30 40 DEEB C=C(Cl)CS(=O)(=O)Cc1nc(-c2cccs2)no1 45358362 RUWQKWCTJHFKLU-UHFFFAOYSA-N 304.780 2.465 30 40 DEEB COCC/N=C(/S)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1 8774643 ZRUURGPWZJQDJB-XNTDXEJSSA-N 310.379 2.149 30 40 DEEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CC(F)(F)F 14110416 ABGPCAXMEQEDLE-UHFFFAOYSA-N 311.267 2.013 30 40 DEEB CC[N+](CC)(CC)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC 5867363 ZTYWTXWGXRJOBF-UHFFFAOYSA-O 310.374 2.418 30 40 DEEB CCc1cnc(CN(C)[C@@H]2CCN(C[C@H](C#N)CCC#N)C2)o1 78899700 AFIDDIIXDNHACZ-LSDHHAIUSA-N 315.421 2.187 30 40 DEEB CC/N=C(/NCC(=O)OC(C)(C)C)N[C@@H]1CC[C@H](SC)C1 85415449 XJMWKXWRCGFUOV-NEPJUHHUSA-N 315.483 2.167 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc2n1CCCCC2 6097482 TYDBOZDXQJAXAZ-OAHLLOKOSA-N 321.450 2.151 30 40 DEEB N#Cc1cccc(CNC(=O)N2CCC[C@@H]2CN2CCCC2)c1 71857244 LZUIYPRELRMJIQ-QGZVFWFLSA-N 312.417 2.328 30 40 DEEB C#CCOc1c(I)cc(OC)cc1C=O 225273762 LDHMWCSQYRUUSN-UHFFFAOYSA-N 316.094 2.124 30 40 DEEB Cc1cc(S(=O)(=O)Nc2ccc(C#N)cn2)c(F)cc1F 84505036 IKXXXCAODHZTNS-UHFFFAOYSA-N 309.297 2.341 30 40 DEEB C=CCN(C(=O)c1cnn(C)c1N)c1nc2c(s1)CCCC2 97376392 BIYBICGCMNCHHI-UHFFFAOYSA-N 317.418 2.170 30 40 DEEB N#Cc1ccc(CN(C2CC2)S(=O)(=O)c2cccnc2)cc1 40504742 YVYAFMMXWKOPAW-UHFFFAOYSA-N 313.382 2.307 30 40 DEEB N#Cc1c(SCC(N)=O)nc(N2CCCC2)c2c1CCCC2 20573185 ZUXHCYZFMGGZSN-UHFFFAOYSA-N 316.430 2.010 30 40 DEEB C=CCNC(=O)CSc1nncn1-c1ccccc1CC 24449085 PJFVQDUKUMPVJB-UHFFFAOYSA-N 302.403 2.224 30 40 DEEB NC(=S)N/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1 34792777 MHQOCDYMMXXKFA-ZHZULCJRSA-N 309.398 2.343 30 40 DEEB CNC(=O)[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 97145238 WASCESBQHWBADR-OLZOCXBDSA-N 302.334 2.183 30 40 DEEB COc1ccc(NC(=O)CN(C)C(=O)c2cccc(C#N)c2)cc1 5511009 DHLVVJGMKRBZTB-UHFFFAOYSA-N 323.352 2.278 30 40 DEEB N#Cc1cccc(S(=O)(=O)CCN2C[C@@H]3CC=CC[C@H]3C2)c1 95973834 OCGJVZHNFXRLPU-HOTGVXAUSA-N 316.426 2.230 30 40 DEEB C[C@@H]1CSC(SCc2cc(O)n3ncc(C#N)c3n2)=N1 89525259 WOSDWJZIBUTXFM-SSDOTTSWSA-N 305.388 2.031 30 40 DEEB CCOc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409358447 UEXMJQKNOPZWIO-UHFFFAOYSA-N 309.325 2.383 30 40 DEEB C=C1CC[C@@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 31163144 DDHXERAMOVJOAJ-JFOHDYCDSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro N#Cc1ccc(C(=O)N2CCC[C@@H](Oc3cccnn3)C2)cc1 225454946 IGVHVWUODMWFCD-OAHLLOKOSA-N 308.341 2.032 30 40 DEEB COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F 95686728 NDRNDAZKCQFBST-UHFFFAOYSA-N 310.068 2.491 30 40 DEEB N#Cc1ccc(S[C@H]2CCN(C3CCOCC3)C2=O)cc1 96447701 SFLYPPUDZSAILQ-HNNXBMFYSA-N 302.399 2.430 30 40 DEEB COC(=O)[C@H]1C(=O)C(=CNc2ccccc2)C(=O)CC1(C)C 2049243863 NEUPJYPNCIZVOQ-CQSZACIVSA-N 301.342 2.340 30 40 DEEB CC(C)CNC(=O)[C@H](C#N)C(=O)C[C@@H]1OCCc2ccccc21 101162121 WLENWNPGCSOTLV-WBVHZDCISA-N 314.385 2.172 30 40 DEEB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@H]2C=O)cc1 107339 PQBOEVCLLCNGOW-KOLCDFICSA-N 307.396 2.498 30 40 DEEB CN(C)CC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2280786 BVKFXPKXEGSBAJ-HDMKZQKVSA-N 311.490 2.382 30 40 DEEB COc1ccc(C(N)=O)c(OCCOc2ccc(C#N)cc2)c1 23659144 PZHCLPHXLZQGTA-UHFFFAOYSA-N 312.325 2.124 30 40 DEEB COc1cc(/C=C/C(=O)c2cn(C)nc2C)cc(OC)c1O 54806550 CMZYFRBXZYITIE-AATRIKPKSA-N 302.330 2.347 30 40 DEEB N#CCCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 12697839 NXOPKAOSQYYIBM-UHFFFAOYSA-N 301.434 2.261 30 40 DEEB CCCC(=O)N1CCC[C@@H]1C(=O)[C@H](C#N)c1nc(C)cs1 69562451 YEVLYGNHMHZGFI-NWDGAFQWSA-N 305.403 2.419 30 40 DEEB Cc1cccc(OCCNC(=O)COc2ccccc2C#N)c1 8993739 QZTBAMRPHSYBCU-UHFFFAOYSA-N 310.353 2.441 30 40 DEEB C[C@@H](CC[C@@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 70009202 UVJUHRVCRGLROY-BBRMVZONSA-N 322.430 2.325 30 40 DEEB N#Cc1ccc(N(CCC(N)=O)Cc2ccccc2)c([N+](=O)[O-])c1 95428515 NJCFNBASKTZICD-UHFFFAOYSA-N 324.340 2.348 30 40 DEEB Cc1ncsc1CN(C)C(=O)C#Cc1ccc2c(c1)OCO2 95416918 MTXQVFYAQJGXAM-UHFFFAOYSA-N 314.366 2.190 30 40 DEEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC[C@@H]1C 226278568 IGRLRVMODOHHSZ-AWEZNQCLSA-N 324.384 2.436 30 40 DEEB N#Cc1ccc(OC[C@H](O)COc2ccc(C#N)cc2F)cc1 195545871 AYTIFBQNJZPGCL-AWEZNQCLSA-N 312.300 2.388 30 40 DEEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCCN(CC4CC4)C3)C2)n1 96048325 UIPBQCKBNYAUGN-FUHWJXTLSA-N 312.417 2.399 30 40 DEEB O=C1CN(c2ccc(Cl)cc2)C(=O)CN1/N=C\c1ccco1 5760652 VNRFWMBIHFDKLE-IUXPMGMMSA-N 317.732 2.142 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(c3ncc(F)cn3)C2)c1 1776001868 OSPSAGMKGWWBAQ-ZDUSSCGKSA-N 313.336 2.178 30 40 DEEB COc1ccc2[nH]c3c(=O)n(/N=C/c4cccnc4)cnc3c2c1 499456 YNLSVOAICMTDBL-AWQFTUOYSA-N 319.324 2.164 30 40 DEEB C[C@H]1Oc2c(cccc2C(=O)[C@@H](C#N)c2ccccn2)NC1=O 103798389 AVGFJUJJUWKCMQ-PWSUYJOCSA-N 307.309 2.291 30 40 DEEB C[C@H]1Oc2c(cccc2C(=O)[C@H](C#N)c2ccccn2)NC1=O 103798393 AVGFJUJJUWKCMQ-ZYHUDNBSSA-N 307.309 2.291 30 40 DEEB C#CCN1C(=O)c2ccccc2NC12CCN(CC1CC1)CC2 72275144 RSRBPMLTXUPBNB-UHFFFAOYSA-N 309.413 2.390 30 40 DEEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCCO2 3285743 NRDIGNPRIGNBGC-VCHYOVAHSA-N 308.293 2.088 30 40 DEEB C/C(=N/Nc1cc(C)nc(N2CCOCC2)n1)c1ccccc1 4811929 ZZWVNAMLQRWTDJ-ZHZULCJRSA-N 311.389 2.458 30 40 DEEB Cc1noc(C)c1/C=N/NC(=S)NCCc1ccccc1 5934077 NDZVVOUJCMFEHR-LICLKQGHSA-N 302.403 2.332 30 40 DEEB C=CCN1C(=O)C(=O)N(Cc2cc3ccccc3s2)C1=O 97114177 IHWKLXQGURYGPF-UHFFFAOYSA-N 300.339 2.378 30 40 DEEB COC(=O)[C@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21 89227481 AVDQARHOMXJOCP-AWEZNQCLSA-N 323.352 2.204 30 40 DEEB N#CCC(=O)N(Cc1ccccc1)Cc1cccc(C(N)=O)c1 195567252 REDQKDTYOIUJHE-UHFFFAOYSA-N 307.353 2.228 30 40 DEEB CC(C)[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCS1 96428757 WWNSEHNJJVFPSS-HNNXBMFYSA-N 324.471 2.461 30 40 DEEB CC(=O)c1ccc(NC(=O)NCCNc2ccc(C#N)cn2)cc1 31794155 FSWLQTFDZUIWNJ-UHFFFAOYSA-N 323.356 2.389 30 40 DEEB CC[C@@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 101006145 IPNKUMLEOVIXCR-NYUZSIGZSA-N 321.340 2.446 30 40 DEEB COc1ccccc1NC(=O)CS/C(=N/C#N)NC(C)C 18067832 GUFGTTULDLSCJC-UHFFFAOYSA-N 306.391 2.202 30 40 DEEB N#Cc1ccccc1NC(=O)COC(=O)c1cccnc1Cl 3291762 OFOQUOYWZISCJY-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB C[C@H]1SC(N/N=C/c2ccc(Br)cc2)=NC1=O 6260614 LPUPNRHGLZLIRM-NRLRWNIESA-N 312.192 2.391 30 40 DEEB O=C1C2=C(Nc3nnnn3[C@@H]2c2ccc(F)cc2)c2ccccc21 18196352 XFDAWQJVJWIOMW-OAHLLOKOSA-N 319.299 2.435 30 40 DEEB CCN(CC)CCC[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 6933782 XOBZZPPBXDZSFL-AWEZNQCLSA-N 323.462 2.347 30 40 DEEB C#CCNC(=O)COc1c(C(C)=O)ccc(Cl)c1Cl 67784077 HBUVUOPBVQQOMU-UHFFFAOYSA-N 300.141 2.324 30 40 DEEB N#C[C@H](NC(=O)COC[C@@H]1CCCO1)c1cccc(Cl)c1 79095250 QPRJZOWZGCLYTC-KBPBESRZSA-N 308.765 2.216 30 40 DEEB CN(C)C(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823792 ZSXYBBSQYKERDM-UHFFFAOYSA-N 313.357 2.040 30 40 DEEB CC[C@H]1CN(C)c2ccccc2CN1S(=O)(=O)CCCC#N 96461871 SVTBZIINSDDHAU-HNNXBMFYSA-N 321.446 2.351 30 40 DEEB Cc1ncsc1C(=O)NCCN[C@H](C)c1cccc(C#N)c1 96493450 OGCNGCFBKYTHDE-LLVKDONJSA-N 314.414 2.404 30 40 DEEB CN(C)/C=N/C(=O)NOCc1ncc(C(F)(F)F)cc1Cl 3116749 REOAGJMRVKYYTR-UBKPWBPPSA-N 324.690 2.485 30 40 DEEB CCCCC1=C(O)/C(=N\NC(N)=S)c2ccccc2C1=O 18251935 HPXRYRMITFPDFP-ATVHPVEESA-N 303.387 2.423 30 40 DEEB N#CCOC(=O)[C@@]1(NC(=O)c2ccccc2)C[C@@H]1c1ccccc1 1578580 IPDKGSNLAXEBNH-VQIMIIECSA-N 320.348 2.409 30 40 DEEB CC/N=C(\NCc1sccc1C)NC[C@H]1CCN(CC)C1 97012538 VBBMHUFEOHNNOQ-CQSZACIVSA-N 308.495 2.453 30 40 DEEB N#Cc1cccnc1N1CCN(CCOc2ccccc2)CC1 12567531 WOIQLLZJVUOOMP-UHFFFAOYSA-N 308.385 2.154 30 40 DEEB Cc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)oc1C 67712181 TWQHQRKIFAELPE-UHFFFAOYSA-N 305.359 2.129 30 40 DEEB N#Cc1cc(C(=O)OCCn2cccn2)ccc1N1CCCC1 78813933 UVCCFBLUMBHIEW-UHFFFAOYSA-N 310.357 2.212 30 40 DEEB N#CCc1cccc(C(=O)NCc2cccc3c2OCCO3)c1 69484386 RRPSTZGDJHULQO-UHFFFAOYSA-N 308.337 2.454 30 40 DEEB C[C@H](CC(=O)Nc1nc(C#N)c(C#N)[nH]1)Cc1cccc(F)c1 74823972 HNJAQULIRFAMJS-JTQLQIEISA-N 311.320 2.500 30 40 DEEB Cc1csc2nc(COC(=O)C3(C#N)CCCC3)cc(=O)n12 24763442 MJEIBIXZWUCJSM-UHFFFAOYSA-N 317.370 2.192 30 40 DEEB CC[C@@H](C)Oc1ccccc1/C=C/C(=O)[C@@H](C#N)C(=O)NC 102763990 OWUPBTFKKWCVPP-SNYUGRAUSA-N 300.358 2.332 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)cc1 4017140 OHXJXERCMKIBNT-CQSZACIVSA-N 302.330 2.052 30 40 DEEB N#Cc1ccc(OCCn2nc3ccccn3c2=O)c(Cl)c1 65607121 XAAOQJHPRAZVLX-UHFFFAOYSA-N 314.732 2.100 30 40 DEEB CCO[C@@H]1C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C 71915825 IUISRNHKZROHKP-HUUCEWRRSA-N 322.430 2.181 30 40 DEEB C[C@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCS1(=O)=O 97378407 WFNYBEJXSHYVIQ-VIFPVBQESA-N 318.320 2.200 30 40 DEEB CCO[C@@H]1C[C@H](O)C12CCN(c1cccc(F)c1C#N)CC2 95400819 WYHMIXIVBQEFCJ-JKSUJKDBSA-N 304.365 2.454 30 40 DEEB C=CCN1CCC(NC(=O)N[C@@H](C)c2c(C)noc2C)CC1 73216084 NQALEEKTNCOKCW-NSHDSACASA-N 306.410 2.302 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(C)cc1 218360509 UNTITUHUSQOYNZ-HRCADAONSA-N 307.415 2.442 30 40 DEEB C[C@@H](c1cccc(C#N)c1)N1CCN(Cc2ccnc(N)c2)CC1 225616434 AXOAHTSATHDREI-HNNXBMFYSA-N 321.428 2.414 30 40 DEEB CCO[C@H]1C[C@@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 96419810 RFOYJYTYKARITD-KGLIPLIRSA-N 314.451 2.290 30 40 DEEB N#CCCn1ncc2c(N3CCNc4ccccc4C3)ncnc21 97199738 PMSGSWPNIVLGPD-UHFFFAOYSA-N 319.372 2.172 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cccnc1)C2 96056907 ISXSSROFSMYRON-AEFFLSMTSA-N 316.401 2.296 30 40 DEEB COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1OC 6706696 GIBOAJCTEAIFEY-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc(C(C)(C)C)n[nH]1 12256666 WPMSOPWMRZANNP-AWEZNQCLSA-N 309.439 2.249 30 40 DEEB COCC1CCN(CCOc2ccc(C#N)cc2OC)CC1 72293943 ALWOUMRHJHJODH-UHFFFAOYSA-N 304.390 2.304 30 40 DEEB CCn1ccnc1CN1CCN(Cc2ccc(C#N)cc2)CC1 58264378 HQLHTOFFXLJSIO-UHFFFAOYSA-N 309.417 2.092 30 40 DEEB NC(N)=N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1 6229314 NHNDYSMOBYHFIK-SRZZPIQSSA-N 319.368 2.421 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(N)cc1 5337627 DQXJMSGPKLFSEJ-SFQUDFHCSA-N 303.387 2.280 30 40 DEEB C[C@@]12CCC(=O)N1[C@H](C(=O)OCc1ccccc1C#N)CS2 27258488 KMLJTOZCEHFKKR-XJKSGUPXSA-N 316.382 2.055 30 40 DEEB CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 95409452 JQYATIPXLHTWNN-ZIAGYGMSSA-N 320.414 2.012 30 40 DEEB Cc1nc(CCCN(C)CCCc2n[nH]c(N)c2C#N)cs1 89267619 RPSRLRVMAHFDOB-UHFFFAOYSA-N 318.450 2.126 30 40 DEEB Cc1[nH]nc(C(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1C 329021538 SWOJHGQHNFXINO-XJKSGUPXSA-N 302.378 2.094 30 40 DEEB C=CCN1CCC(NC(=O)N[C@H](C)c2c(C)noc2C)CC1 73216082 NQALEEKTNCOKCW-LLVKDONJSA-N 306.410 2.302 30 40 DEEB Cc1ncc2c(n1)CCC[C@@H]2NC(=O)COc1ccccc1C#N 72242525 JJWFDVKBNWCDQK-INIZCTEOSA-N 322.368 2.229 30 40 DEEB COc1ccc(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)c(OC)c1 225235195 YHFYBQAGCUTOHZ-UHFFFAOYSA-N 317.305 2.065 30 40 DEEB N/C(=N\CCc1c[nH]c2ccccc12)Nc1ncccc1[N+](=O)[O-] 225241699 ATCXYSIKXLZOHP-UHFFFAOYSA-N 324.344 2.440 30 40 DEEB CN(C[C@H]1CCCC[C@H]1O)C(=O)NCC#Cc1ccccc1 96499696 NFSDWRXUAQJZGV-IAGOWNOFSA-N 300.402 2.231 30 40 DEEB Cc1cccc2c1C/C(=C\c1cnc(N3CCOCC3)nc1)C2=O 96404077 QAYPAMGVYAHEPI-OQLLNIDSSA-N 321.380 2.444 30 40 DEEB C=C(COc1ccccc1I)C(=O)O 69907016 FOXBQHGIRKWFTG-UHFFFAOYSA-N 304.083 2.311 30 40 DEEB C[C@@H]1Cc2ccccc2N1C1=NC(=O)[C@H](C#N)C2(CCCC2)N1 14608376 RXONWEYRZJIXMA-OCCSQVGLSA-N 308.385 2.376 30 40 DEEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)CCC)c1 23200003 BKYXNMXRJJMKSS-GFCCVEGCSA-N 310.419 2.069 30 40 DEEB Cc1ccccc1C(=O)N[C@@H](C(=O)N(C)C[C@@H](C)C#N)C(C)C 58018882 SPXZNEFNUCPRDD-XJKSGUPXSA-N 315.417 2.368 30 40 DEEB N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccnc1 13142446 NNTSSXRGQAMCKE-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB CCCCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1 3946850 JQVKQJOSGHTRGS-MHWRWJLKSA-N 301.350 2.098 30 40 DEEB Cc1cnn([C@H]2CCCN(C(=O)Cc3ccc(C#N)cc3)C2)c1 69585688 SQKFWODXPXKBOG-KRWDZBQOSA-N 308.385 2.469 30 40 DEEB C=CCCS(=O)(=O)N1CCC(Oc2ccc(C)cn2)CC1 95939445 LBPZNRHXHNXGGU-UHFFFAOYSA-N 310.419 2.139 30 40 DEEB CCOCCO[C@H](C)/C(O)=N/S(=O)(=O)c1cccc(C)c1 78556455 CLWVHRKUPJLBAP-GFCCVEGCSA-N 315.391 2.082 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cccnc1)C2 96056909 ISXSSROFSMYRON-WMZOPIPTSA-N 316.401 2.296 30 40 DEEB CN(CC(C)(CO)CO)c1ccc(C(F)(F)F)c(C#N)c1 97379213 MYNXUIZNJYDMJU-UHFFFAOYSA-N 302.296 2.004 30 40 DEEB COC(=O)CC(C1=C(O)CCCC1=O)C1=C(O)CCCC1=O 4944044 QJHHMWOWLPPNSD-UHFFFAOYSA-N 308.330 2.296 30 40 DEEB CCOC(=O)[C@H]1CSCCN1Cc1ccc(C#N)cc1F 26337604 MJHXHLNTWDURCN-CQSZACIVSA-N 308.378 2.178 30 40 DEEB COc1ccc(CCC(=O)N2CCN([C@H](C)CC#N)CC2)cc1 58174938 VHJVZQAKYVWTMT-OAHLLOKOSA-N 315.417 2.074 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)c2ccccc2COC)c1 48366398 GWDVOVKBGUWSQG-UHFFFAOYSA-N 322.364 2.183 30 40 DEEB CSCCN(C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O 97048466 OAJAEQVBYHGZSM-OAHLLOKOSA-N 303.431 2.348 30 40 DEEB C=C[C@H](CC(=O)OC[C@@H]1CCCN1C(N)=O)c1ccccc1 95443303 ADSUXFPXBPWUKI-HIFRSBDPSA-N 302.374 2.433 30 40 DEEB CC(C)CO[C@@H]1CCN(C(=O)NCC#Cc2ccccc2)C1 95413100 ZQMKHKJGLQZATE-QGZVFWFLSA-N 300.402 2.495 30 40 DEEB C=CCN1CC[C@@]2(CCCN(Cc3csc(C)n3)C2)C1=O 96224107 UGQYQNXGTYHLRS-MRXNPFEDSA-N 305.447 2.452 30 40 DEEB CC1(C)OB(c2cc(N)c(O)c(Br)c2)OC1(C)C 604252043 IEFSJRLDHAYUBS-UHFFFAOYSA-N 313.988 2.036 30 40 DEEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(O)c1 44901416 TTYQGDQKHFHMOI-MRXNPFEDSA-N 306.325 2.482 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@@](C)(O)c2cccs2)cc1 76083948 ZBQBPRRJWWYEOQ-QGZVFWFLSA-N 315.394 2.398 30 40 DEEB N#Cc1c(I)nc2c(c1C#N)CCCC2 4807937 FDKXWNNKYIHNPU-UHFFFAOYSA-N 309.110 2.308 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1 102766087 RPICFPGAHQSCQS-MRXNPFEDSA-N 319.320 2.419 30 40 DEEB Cc1cc(C(=O)N2CCN([C@H](C#N)C3CCCCC3)CC2)on1 54345263 WSNOYVRFLJNXBO-OAHLLOKOSA-N 316.405 2.213 30 40 DEEB C[C@H](N)/C=N/c1ccc(Cc2ccc(/N=C\C(N)N)cc2)cc1 100644021 BTNGKPJAJHCRPX-QABGZJCGSA-N 309.417 2.273 30 40 DEEB C[C@H](NCCOc1cccc(C#N)c1)c1nnc2ccccn12 97111377 SAAUNGZCONFCRX-ZDUSSCGKSA-N 307.357 2.331 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1cccc(F)c1 6642782 AQHSJMZSAGSZDX-IWAYRVGRSA-N 318.348 2.437 30 40 DEEB N#CCSc1nnc(NC(=O)CSc2ccccn2)s1 67317245 VPWLXVNOASLSFK-UHFFFAOYSA-N 323.428 2.280 30 40 DEEB N#CCCCCn1cc(F)cc(I)c1=O 97377700 CHGVWNKXWOCAPB-UHFFFAOYSA-N 320.105 2.286 30 40 DEEB Cc1nnc(NC2CCN(Cc3ccncc3)CC2)c(C#N)c1C 52447949 SOKPCTWDWGUAMA-UHFFFAOYSA-N 322.416 2.437 30 40 DEEB COC(=O)/N=C(\NC(=O)OC)c1ccccc1Br 5719894 WAHSCIKCSOTKMO-UHFFFAOYSA-N 315.123 2.318 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OC 4017135 PRAZNVSQUXTBJX-AWEZNQCLSA-N 302.330 2.052 30 40 DEEB Cc1cc(S(=O)(=O)Nc2ccc(C#N)c(C#N)c2)c(C)o1 95995732 KTGHLIQTZJTOFL-UHFFFAOYSA-N 301.327 2.441 30 40 DEEB C[C@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1cccc(C#N)c1 96484587 XFFANPDHBCAZFH-RCBQFDQVSA-N 301.390 2.422 30 40 DEEB C=CCN1C(=O)CCC[C@]12CCCN(c1cc(OC)ncn1)C2 96229994 MYEHMZKPKURFNC-QGZVFWFLSA-N 316.405 2.023 30 40 DEEB C[C@H](c1cccc(F)c1)N1CCN(c2ccc(C#N)nn2)CC1 91629064 UDTYEUVSORVTAX-CYBMUJFWSA-N 311.364 2.371 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 250918832 LFFURAXKHGZUOD-LBESNKSESA-N 322.364 2.088 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2F)c1 47194601 PLRTZOHZAVRLTC-UHFFFAOYSA-N 324.355 2.447 30 40 DEEB CCN(CC)C(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1 48041703 IRAUDVQMRIOLME-UHFFFAOYSA-N 318.396 2.277 30 40 DEEB N#Cc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)cc1 97095052 BVODTVKHQNVYOI-UHFFFAOYSA-N 307.357 2.292 30 40 DEEB Cc1[nH]nc(NS(=O)(=O)C[C@@H](C)c2ccccc2)c1C#N 97376403 LRVZYXBMVOTABG-SNVBAGLBSA-N 304.375 2.135 30 40 DEEB CCS(=O)(=O)c1ccc(C/N=C(/N)N2CCC[C@@H](C)C2)cc1 97231454 IYBQNVQZWQDXRP-CYBMUJFWSA-N 323.462 2.027 30 40 DEEB C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](CCCC)O2 252500946 UAAANDAWGUTWKR-CQSZACIVSA-N 324.402 2.041 30 40 DEEB CC(C)c1nc([C@H]2CCCN2CCn2cc(C#N)cn2)no1 76040240 JKOZUDPEMXOMSG-CYBMUJFWSA-N 300.366 2.098 30 40 DEEB N#Cc1[nH]c(=O)n(-c2ccccc2)c(=N)c1/N=C/c1cccs1 100419894 LADDLKXMNRLJKN-RJJAOXBTSA-N 321.365 2.329 30 40 DEEB N#Cc1cc(NCC(=O)NC2CC2)ccc1OCC(F)(F)F 55849874 JYTQAEJBAUNQDO-UHFFFAOYSA-N 313.279 2.190 30 40 DEEB C=CCOc1ccc(C(=O)N2CCCC[C@@H]2C(=O)OC)cc1 58363792 VMVGNSOODMTHPQ-OAHLLOKOSA-N 303.358 2.419 30 40 DEEB N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccnc1 4853404 ABAFHGJLKCAUCH-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB CCc1ccsc1C(=O)N(C)CCCc1n[nH]c(N)c1C#N 95986042 LXUULMBFMHDKQO-UHFFFAOYSA-N 317.418 2.192 30 40 DEEB Cn1ccnc1[C@H]1CCN(/C(O)=N/CC2(C(F)(F)F)CC2)C1 329403541 ZTZUYFLCNCVFEL-JTQLQIEISA-N 316.327 2.466 30 40 DEEB C=CCO[C@H]1CN(C(=O)c2ccccc2F)[C@@H]2CCCO[C@H]12 96187046 LDSVZVWVYCJNRC-PMPSAXMXSA-N 305.349 2.400 30 40 DEEB C=CCN1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1 96249626 PPTYRGKPTLCNSA-RTBURBONSA-N 311.429 2.267 30 40 DEEB CSC[C@@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 83990581 PBWXLOOTIJHRMW-CQSZACIVSA-N 324.471 2.017 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C/c2cn(CC)c3ccccc23)C1=O 524142 LSVDMHFPLSUAHM-UVTDQMKNSA-N 323.352 2.309 30 40 DEEB O=C1NC2=C(/C(=N/O)CCC2)[C@@H](c2cccc([N+](=O)[O-])c2)N1 5060144 APPPXEQBIYNNDJ-VVBXCHJUSA-N 302.290 2.217 30 40 DEEB N#Cc1cccc(C(=O)N2CCC(Nc3ccncn3)CC2)c1 1888853908 TZILFOWSYHWWPT-UHFFFAOYSA-N 307.357 2.065 30 40 DEEB C=C[C@]12CN(C)[C@H]3[C@@H]4CO[C@H](C[C@@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 2060999590 NFYYATWFXNPTRM-QJVMSZIMSA-N 322.408 2.028 30 40 DEEB CN(C)c1ccc(/C=C2/N=C(N3CCOCC3)SC2=O)cc1 4622888 ZVCJMASBRMKQLV-SDNWHVSQSA-N 317.414 2.055 30 40 DEEB C#Cc1cccc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1 32900727 BMDOBHPMRZNOON-XJKSGUPXSA-N 300.383 2.060 30 40 DEEB Cc1noc(CN(Cc2cccc(C#N)c2)C[C@H]2CCCO2)n1 48324346 PUEUZAASZHYGPI-MRXNPFEDSA-N 312.373 2.431 30 40 DEEB CCn1nccc1NC(=O)CCc1c(C)nn(CCC#N)c1C 65563455 KJHUNPDPTYSLIY-UHFFFAOYSA-N 314.393 2.201 30 40 DEEB C#CCNC(=O)c1c(C)c2cc(Br)ccc2oc1=O 84067722 CBXMEYWVDMFXKT-UHFFFAOYSA-N 320.142 2.227 30 40 DEEB N#C[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@H]1CCOC1 95399727 RFZBRIMXJASPHO-BONVTDFDSA-N 317.776 2.409 30 40 DEEB CCO[C@H]1C[C@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 89986390 ORBVHOIOJZACDM-STQMWFEESA-N 320.414 2.012 30 40 DEEB N=C1NN(c2ccccc2)C(=N)/C1=N/Nc1cccc([N+](=O)[O-])c1 4408680 GYSJYHNJVODXDS-LFAHGQQRSA-N 323.316 2.342 30 40 DEEB Cc1nnc(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)s1 12372033 WTPZQRKJXUFAOU-UHFFFAOYSA-N 307.404 2.394 30 40 DEEB C=C(C)CN1CCN([C@H](C(=O)O)c2c[nH]c3ccccc23)CC1 20677236 XRMYWBBSIPOVSZ-KRWDZBQOSA-N 313.401 2.487 30 40 DEEB C[C@H]1c2cccn2CCN1CC(=O)NC1(C#N)CCCCC1 29701981 WJAWTKQGQFRPHT-AWEZNQCLSA-N 300.406 2.207 30 40 DEEB C=CC[C@H]1N(c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3 4028986 CVIIEVKDNDVREO-ZURLZEQWSA-N 311.337 2.002 30 40 DEEB biogenic C=CCN(CCCN1C(=O)NC(C)(C)C1=O)Cc1cccs1 41626076 GHOCSNOSQGTMNK-UHFFFAOYSA-N 321.446 2.457 30 40 DEEB C#CCCCOC(=O)c1ccc(CNC(=O)NC(C)C)cc1 58171577 DPOBWRCAXPZOGU-UHFFFAOYSA-N 302.374 2.464 30 40 DEEB C=CCO[C@@H](C)C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O 69951449 JONFSODMYOFKGS-AAEUAGOBSA-N 322.792 2.153 30 40 DEEB CCCCCOc1ccc(/C=N/Nc2nc(=O)[nH]nc2C)cc1 4422706 UIEVVPDSEXORIL-GZTJUZNOSA-N 315.377 2.488 30 40 DEEB NC(=S)N/N=C1\C(=O)Nc2cc3oc4ccccc4c3cc21 5777065 YWDQOHZHQTVSEL-UHFFFAOYSA-N 310.338 2.075 30 40 DEEB COC(=O)c1cccc(NC(=O)c2ccc(C#N)c(C)n2)c1O 71889178 XLNRLSIAPQFNJW-UHFFFAOYSA-N 311.297 2.006 30 40 DEEB C#CCOc1ccccc1[C@@H](C)OC(=O)c1ccn(C)c(=O)c1 78612897 UNZRNSBJJLSJDT-CYBMUJFWSA-N 311.337 2.315 30 40 DEEB CS[C@H]1C(C(=O)c2cccc(C)c2)=C(CC(=O)O)C(=O)N1C 62716220 BTDHIXWDFMSUCE-INIZCTEOSA-N 319.382 2.110 30 40 DEEB N#Cc1cncc(N2CCC3(CC2)OCCc2ccccc23)n1 519133024 VACNCYHLSRUJCK-UHFFFAOYSA-N 306.369 2.417 30 40 DEEB C=CCNC(=S)Nc1nc(C)cc(N2CCC[C@@H](C)C2)n1 225925705 DJRQUKAYSQFVJE-LLVKDONJSA-N 305.451 2.494 30 40 DEEB CS(=O)(=O)C[C@@H](NCc1ccc(C#N)o1)c1ccccc1 154994823 LZLQMUHFOPPCEP-OAHLLOKOSA-N 304.371 2.027 30 40 DEEB C=CCN(CC=C)C(=O)Nc1cccc(NC(=O)COC)c1 40526958 HUPAUVOUXJTUGM-UHFFFAOYSA-N 303.362 2.477 30 40 DEEB Cc1c(N2CCC3(CC2)OCCO3)cc(C#N)cc1[N+](=O)[O-] 51765634 WOYLMNMTXQLLIF-UHFFFAOYSA-N 303.318 2.118 30 40 DEEB C#Cc1cccc(NC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 32900728 BMDOBHPMRZNOON-BBRMVZONSA-N 300.383 2.060 30 40 DEEB C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCCC2)[C@@H]2[C@H]1C[C@@H]1O[C@]12C 100747983 UDAYTDZCASOPOV-AMKZAYNMSA-N 317.429 2.384 30 40 DEEB biogenic Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)n1 69924816 JKPLPLZLLCHFRS-INIZCTEOSA-N 323.400 2.380 30 40 DEEB COc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1OC(F)F 97011611 BGHAOLRUJDLPAD-UHFFFAOYSA-N 321.283 2.426 30 40 DEEB CN1CCO[C@@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@H]21 108397569 GIXIBSFKMZFZIC-ZIAGYGMSSA-N 311.307 2.096 30 40 DEEB COCCn1c(SCCCC#N)nc2ccccc2c1=O 5015773 LBCNIGUNMVLREZ-UHFFFAOYSA-N 303.387 2.439 30 40 DEEB C=CCNC(=O)c1cc(F)ccc1I 65587941 KCMANAHJZWYITN-UHFFFAOYSA-N 305.090 2.346 30 40 DEEB N#Cc1ncn(Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)c1C#N 97146341 FBYMLBRMMIYMLV-UHFFFAOYSA-N 320.268 2.238 30 40 DEEB CN(C)c1ccc(C(=O)N(CCC#N)Cc2cccnc2)cn1 71842111 HYWRNLHMSOHBKN-UHFFFAOYSA-N 309.373 2.099 30 40 DEEB Cc1nc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)ccc1C#N 84028707 OLEYUNZCNZISMM-AWEZNQCLSA-N 323.356 2.499 30 40 DEEB N#CCN(C1CC1)S(=O)(=O)Cc1ccc(F)c(Cl)c1 95439638 UYVCCJDDGIBVHZ-UHFFFAOYSA-N 302.758 2.297 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Cl)cc1 409407999 OKFRPNHRPZXKBF-AUZPSNTRSA-N 300.745 2.481 30 40 DEEB Cn1cccc1/C(O)=N/S(=O)(=O)N1CCCc2ccccc21 78556603 WZADXNHGDUYHAP-UHFFFAOYSA-N 319.386 2.027 30 40 DEEB Cc1cc(C#N)cnc1N1CCN(C(=O)OC(C)(C)C)CC1 72222605 NCNGILZYIFSESA-UHFFFAOYSA-N 302.378 2.319 30 40 DEEB C=CCN1CC[C@]2(CN(C(=O)Cc3ccsc3)C[C@H]2C)C1=O 96201694 QPFJZLWOMSJYGG-CXAGYDPISA-N 318.442 2.174 30 40 DEEB CCn1cc(S(=O)(=O)Nc2ccc(C#N)cc2F)nc1C 168378016 KKTDIUCOVMZXRJ-UHFFFAOYSA-N 308.338 2.023 30 40 DEEB C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 31163155 DDHXERAMOVJOAJ-UOJCXKCYSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CC1(C)CC(=O)C([C@@H](CO)C2=C(O)CC(C)(C)CC2=O)C(=O)C1 100287965 ZYYHHVUIZXUMOP-SNVBAGLBSA-N 322.401 2.371 30 40 DEEB CN(C)/N=C1\C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N 268108 CXUJDDXXXCSOIH-UGHXVNEISA-N 302.341 2.159 30 40 DEEB COc1ccc(CN(C)CC(=O)N[C@](C)(C#N)C(C)C)cc1 32831885 SOIVXAFRVOIYDH-QGZVFWFLSA-N 303.406 2.181 30 40 DEEB N#Cc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 29323417 GNXMSMJQMQPNKF-UHFFFAOYSA-N 311.385 2.033 30 40 DEEB N#Cc1c(NCCNC(=O)C2CCCCC2)nc2ccccn12 96007316 LQGHHGYENQJXGU-UHFFFAOYSA-N 311.389 2.314 30 40 DEEB C#CCCCOC(=O)[C@H]1CCCN(c2nc(C)ccc2C#N)C1 80283139 NNOOHBQVSDVJIP-INIZCTEOSA-N 311.385 2.435 30 40 DEEB COc1ccc([C@@H](C#N)NC(=O)C#Cc2ccccc2)c(OC)c1 81685245 UGDJBPDBBDUDFV-QGZVFWFLSA-N 320.348 2.436 30 40 DEEB CCn1c(C)nc(N2CCc3ccccc3CC2)c(C#N)c1=O 60284863 QNUVWRAGDSGAKX-UHFFFAOYSA-N 308.385 2.049 30 40 DEEB in-vitro C/N=C(/NCc1ccon1)NCc1coc(-c2ccccc2)n1 95964609 AQRUDELEVCGMHI-UHFFFAOYSA-N 311.345 2.195 30 40 DEEB C#CCN1CCN(C[C@@H]2CO[C@@H](c3ccc(Cl)cc3)O2)CC1 95992678 QDRYXSBMYYDPNT-IAGOWNOFSA-N 320.820 2.005 30 40 DEEB C[C@H](C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1)n1cncn1 75298277 KAKPGLIPBSPMPQ-KBMXLJTQSA-N 309.373 2.137 30 40 DEEB C=CCNS(=O)(=O)c1ccc(NCCCC)c(C(=O)O)c1 217567211 RBEVSWDRYRXNDG-UHFFFAOYSA-N 312.391 2.061 30 40 DEEB C#CCCOc1ccc(CN2CC[C@H](C)S(=O)(=O)CC2)cc1 192046708 YHPJGBSUPIKFHU-HNNXBMFYSA-N 321.442 2.098 30 40 DEEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(C#N)c(Cl)c1 96453241 ROYPLDWBVQCWLD-UHFFFAOYSA-N 314.780 2.458 30 40 DEEB FC(F)(F)CO/N=C/c1cccc(OCC2OCCO2)c1 42750559 JCGRSJIXWYERBE-REZTVBANSA-N 305.252 2.351 30 40 DEEB CC[C@@H](C)C(=O)[C@H](C#N)C(=O)c1ccc(Cn2cncn2)cc1 100700614 OIQSDPNQLIEQBD-DOMZBBRYSA-N 310.357 2.264 30 40 DEEB N#Cc1c(N)nc2c(c1N)[C@@H](C(C#N)C#N)c1ccccc1O2 18276500 NZIXTYUXMDMQMG-LBPRGKRZSA-N 302.297 2.019 30 40 DEEB N#Cc1ccsc1NC(=O)CN1CCC(c2cn[nH]c2)CC1 97203359 ZZBIUQPVBMYVOA-UHFFFAOYSA-N 315.402 2.161 30 40 DEEB C=CCOc1ccccc1/C=C1\SC(NC(C)=O)=NC1=O 409026617 UPKPMYXPTIUBDN-LCYFTJDESA-N 302.355 2.358 30 40 DEEB COc1cc(O)cc2c1C(=O)/C(=C/c1ccc(O)c(O)c1)O2 139377346 ZUJPCSCNGYJPAF-RZNTYIFUSA-N 300.266 2.428 30 40 DEEB O/N=C/c1ccc(-c2nn3c(/C=N/O)nnc3s2)cc1Cl 41127189 JBQHNXBETNAMNJ-PCSLFHOQSA-N 322.737 2.122 30 40 DEEB N#Cc1nccnc1NCCC1CCN(CC(F)(F)F)CC1 96452683 OPMVWKANZUWTHQ-UHFFFAOYSA-N 313.327 2.425 30 40 DEEB Cc1ccc(NC(=O)/C=N/OCC(=O)NCCC(C)C)cc1 3285139 HFMYVWZLQVXVGZ-VCHYOVAHSA-N 305.378 2.098 30 40 DEEB CCN(CC)c1ccc(NN=C2C(=O)OC(C)(C)OC2=O)cc1 16678545 WEWFRGOYBYCSNP-UHFFFAOYSA-N 319.361 2.137 30 40 DEEB C=CCCC(=O)N1C[C@@H]2CN(c3ccc(C4CC4)nn3)C[C@H]2C1 1888842701 WJARFSPPNUYGTE-GJZGRUSLSA-N 312.417 2.215 30 40 DEEB CCOc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1OC 57478075 KHMDRQHHAHPBHG-UHFFFAOYSA-N 305.334 2.346 30 40 DEEB CC[C@H]1CCc2sc(C(=O)OCC(=O)NCCC#N)cc2C1 9718236 SWCHTPQYUWWGGD-NSHDSACASA-N 320.414 2.450 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C/[C@H](OC(C)=O)[C@@H]12 52429235 JJMLQAVFDJXJAL-LOZHJAEFSA-N 306.358 2.304 30 40 DEEB N#Cc1cccnc1NCCN1CCN(Cc2ccccc2)CC1 25280618 CXHNGURSTGHQLA-UHFFFAOYSA-N 321.428 2.183 30 40 DEEB N#Cc1ccc(NCC(=O)N2CCc3ccc(O)cc3C2)cc1 64724419 HPHWQQAQFUPHSC-UHFFFAOYSA-N 307.353 2.261 30 40 DEEB N#Cc1cccc(NC(=O)N2CCN(C(=O)C3CCC3)CC2)c1 69486053 SZCARGAZILMDJA-UHFFFAOYSA-N 312.373 2.034 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)[C@H](NC(=O)c1ccco1)C(C)C 69415615 GKUACHSTQWTYJE-GXTWGEPZSA-N 305.378 2.042 30 40 DEEB O=C(NC1CCN(C(=O)C#Cc2ccccc2)CC1)c1ccoc1 95406161 NEWPHXZSVQSQJK-UHFFFAOYSA-N 322.364 2.052 30 40 DEEB C#CCN(c1nccs1)S(=O)(=O)c1ccc(C)c(F)c1 79068272 MTJURFSJSXICEU-UHFFFAOYSA-N 310.375 2.419 30 40 DEEB C[C@H](C1CC1)n1cc(N=C(O)N2[C@H]3CC[C@H]2[C@H](CO)C3)cn1 329800653 YKFQOOJCXIBCOV-WCUVEOEZSA-N 304.394 2.245 30 40 DEEB CS(=O)(=O)c1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1 95096125 OZSHQBCGGHVPPA-ONGXEEELSA-N 310.293 2.109 30 40 DEEB N#C[C@H](C(=O)COC1CCCC1)C(=O)Nc1ccc(F)cc1 103501899 IHSDJIKYKGKFLA-CQSZACIVSA-N 304.321 2.432 30 40 DEEB Cc1cnn(C2CN(CCC(=O)Nc3sccc3C#N)C2)c1 69569647 HALHLHJRSCEZNF-UHFFFAOYSA-N 315.402 2.010 30 40 DEEB CCOCCO[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(C)s1 69896059 IMVXWWHBNKQFBE-SNVBAGLBSA-N 321.420 2.143 30 40 DEEB CCOC(=O)[C@@](C)(NC(=O)COc1ccc(C#N)cc1)C(C)C 72290149 YSMUPDLVFXLOHN-KRWDZBQOSA-N 318.373 2.031 30 40 DEEB COC(=O)C[C@H]1CSCCN1Cc1ccc(F)cc1C#N 95417557 AIHMNVCHPQHNBE-AWEZNQCLSA-N 308.378 2.178 30 40 DEEB C[S@](=O)CCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 95994335 DPXUEMXNCYBQKW-LHSJRXKWSA-N 306.431 2.434 30 40 DEEB CCCCCCCNC(=O)C(=O)NCCc1ccc(OC)cc1 408710110 OXWBQUPBQCWLQD-UHFFFAOYSA-N 320.433 2.441 30 40 DEEB CCOC(=O)/C(Br)=C/C#CCO[C@H]1CCCCO1 91252169 DCUOLTWSYZMYPQ-SEVUFMINSA-N 317.179 2.375 30 40 DEEB C=CCn1c(SCC(=O)O)nnc1-c1cccc(OC)c1 5721058 AOAOTJDUWVPRQV-UHFFFAOYSA-N 305.359 2.316 30 40 DEEB COc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1OC 16129716 DLDXWPTYYOBIPM-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC 5141264 MRQJAFVCQWRYMV-LZYBPNLTSA-N 302.290 2.453 30 40 DEEB N#Cc1cccc(C(=O)NC[C@]2(O)CCc3ccccc3C2)c1 85559772 WRHPGSJCKSZUFQ-IBGZPJMESA-N 306.365 2.208 30 40 DEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cc(C)oc1C)CCO2 107775482 XEHQWVBATZLNSR-BZUAXINKSA-N 305.374 2.471 30 40 DEEB N#CC1(C(=O)N2CCN(Cc3ccco3)CC2)CCCCC1 57384966 DFFVPNNPEVHFHX-UHFFFAOYSA-N 301.390 2.398 30 40 DEEB CCCCCOC1CN(S(=O)(=O)c2ccc(C#N)cc2)C1 75093728 JTIXGIOPZLQFCK-UHFFFAOYSA-N 308.403 2.138 30 40 DEEB CCOCCO[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc(C)c1 78556454 CLWVHRKUPJLBAP-LBPRGKRZSA-N 315.391 2.082 30 40 DEEB C[C@H](NS(=O)(=O)CC1(C#N)CC1)c1ccc(F)c(F)c1 95469264 IWHWMRVWENPQKG-VIFPVBQESA-N 300.330 2.249 30 40 DEEB COc1cccc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)c1 29981191 ZGIOVEHYIFPLIW-UHFFFAOYSA-N 313.401 2.428 30 40 DEEB N#Cc1cn(C2CC2)c(=O)n(Cc2ccc(F)cc2Cl)c1=O 31456714 IADXEWHEKWQCDI-UHFFFAOYSA-N 319.723 2.057 30 40 DEEB CCCC(=O)C1=C(N2CCCC2)CC(C)(C)[C@H](C(=O)OC)C1=O 294729 UWSUHRCVVNJKBR-HNNXBMFYSA-N 321.417 2.494 30 40 DEEB N#Cc1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2 6639236 LMIKROMPNCZKOD-UHFFFAOYSA-N 304.371 2.390 30 40 DEEB C=CCNS(=O)(=O)c1cccc(C(=O)NC(C)(C)CC)c1 32904817 XGUQKIVLEBARIN-UHFFFAOYSA-N 310.419 2.069 30 40 DEEB C#CCN(CC(=O)NCC(F)(F)F)[C@@H]1CCc2ccccc21 52845776 DCNFMGOMKIQVRK-CQSZACIVSA-N 310.319 2.288 30 40 DEEB C=CCN1C(=O)C(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O 12614773 FKKREYVFXNZNDT-UHFFFAOYSA-N 313.140 2.470 30 40 DEEB C=CCOc1ccc(C(=O)NC2(C(=O)NC)CCCC2)cc1 58264741 IHGOBNWQBGDCIR-UHFFFAOYSA-N 302.374 2.040 30 40 DEEB C[C@@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CCO1 28894079 CSNFYKKLSFCQDD-LLVKDONJSA-N 319.430 2.158 30 40 DEEB CC(=O)N1C[C@@H](C(=O)Nc2cccc(C#N)c2)Oc2ccccc21 12987721 BXNWSJPHTAIJGI-KRWDZBQOSA-N 321.336 2.311 30 40 DEEB COc1ccc(OC)c2c1CN(c1ccc(C#N)cn1)C[C@H]2O 13000385 NSLMITHOYADBGX-CYBMUJFWSA-N 311.341 2.024 30 40 DEEB Cn1c(SCC#Cc2ccc(C(F)(F)F)cc2)n[nH]c1=O 85260524 HAXJVWYRSGJFJZ-UHFFFAOYSA-N 313.304 2.271 30 40 DEEB CN(C(=O)COc1ccccc1C#N)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 96418835 DJDLSLYBCVHUTR-XYPHTWIQSA-N 314.385 2.209 30 40 DEEB N#[N+]N=C1C=CC=CC1=S=S=C1C=CC=CC1=NN=N 521839774 YGDSNGVLUQEBDV-UHFFFAOYSA-N 301.380 2.259 30 40 DEEB C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)[C@H](OC(C)=O)C[C@@H]12 5432528 HDGJZUYCLFNJBX-CXOGBFNASA-N 306.358 2.351 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccc(C)cc1 4367060 NJZFOUCNWGZNLR-SFQUDFHCSA-N 303.387 2.280 30 40 DEEB N#Cc1ccc(CN2CCN(C(=O)N3CCCCC3)CC2)cc1 22474670 RSWXSNQEUKRANK-UHFFFAOYSA-N 312.417 2.282 30 40 DEEB Cc1nc2scc(-c3ccco3)c2c(=O)n1/N=C/N(C)C 4165787 VKTVDNLZLXGAEM-OVCLIPMQSA-N 302.359 2.379 30 40 DEEB CC[C@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC 71186216 NEAYMDFINVCUIV-GFCCVEGCSA-N 306.362 2.063 30 40 DEEB C/N=C(/NCCCOC1CCCCC1)NC[C@@H](O)c1ccco1 95397712 DLCYOUTWJDVAMY-OAHLLOKOSA-N 323.437 2.217 30 40 DEEB N#Cc1ccc(C(F)(F)F)nc1-n1ccc(=O)c([N+](=O)[O-])c1 95413014 LVYJORRXDJHPES-UHFFFAOYSA-N 310.191 2.031 30 40 DEEB C=C(C)Cn1cnc2c(cnn2-c2ccc([N+](=O)[O-])cc2)c1=O 32801744 WHUBMYMPNSLSKS-UHFFFAOYSA-N 311.301 2.067 30 40 DEEB O=C(/N=C1\NCCS1)[C@H]1CCCCN1Cc1ccc(F)cc1 81116341 XPCAXVLIQRVHIR-CQSZACIVSA-N 321.421 2.399 30 40 DEEB Cc1noc([C@@H](C)N2CCN(c3cccc(F)c3C#N)CC2)n1 29860158 IZDIKDNADRJQHP-LLVKDONJSA-N 315.352 2.272 30 40 DEEB Cc1cncnc1N1CCN(c2ncc(C#N)cc2Cl)CC1 1776008476 HNIYEUGEZGXQFV-UHFFFAOYSA-N 314.780 2.032 30 40 DEEB CN(C)[C@@H]1CCOC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1614929019 XIPLSFKWXICSLU-OAHLLOKOSA-N 319.449 2.172 30 40 DEEB Cc1nnc(NC[C@@H](CO)Cc2ccc(F)cc2)c(C#N)c1C 42103408 JYPGXZJJBHBETB-AWEZNQCLSA-N 314.364 2.367 30 40 DEEB C=CCn1c(N)nnc1SCc1c(F)cccc1[N+](=O)[O-] 69595142 QXUJDBJYKNANLT-UHFFFAOYSA-N 309.326 2.386 30 40 DEEB O=C(CCc1ccc(C(=O)O)cc1)NCC#Cc1ccccc1 97017622 IKOXCBREGRHOQK-UHFFFAOYSA-N 307.349 2.485 30 40 DEEB CNC(=O)[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 97145240 WASCESBQHWBADR-STQMWFEESA-N 302.334 2.183 30 40 DEEB C=CC[C@@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 485778 CVIIEVKDNDVREO-SUKQMUEJSA-N 311.337 2.002 30 40 DEEB biogenic COc1ccc(/C=C(\C(C)=O)C(=O)Nc2nccs2)cc1O 34171973 CNBKSYFYHQPTBH-YRNVUSSQSA-N 318.354 2.468 30 40 DEEB Cc1nc2ccccc2c(=O)n1/N=C\c1ccc([N+](=O)[O-])cc1 33320145 CPRFJOWAYAUDJU-YVLHZVERSA-N 308.297 2.495 30 40 DEEB Cc1ccc(Nc2ncccc2S(=O)(=O)/N=C/N(C)C)cc1 98211996 LNARUAQBSNGOLH-GZTJUZNOSA-N 318.402 2.412 30 40 DEEB C=CCn1c(C)cc(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)c1C 5823034 WDMQQOXOZNWAIA-UHFFFAOYSA-N 315.329 2.244 30 40 DEEB COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1O 5661790 ZIYNKKNAQUMLPF-PJQLUOCWSA-N 318.280 2.182 30 40 DEEB O=S1(=O)OCCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 1723879 NGNCAMNJQJKBKX-MRXNPFEDSA-N 318.394 2.431 30 40 DEEB Cc1cccc(OCCC(=O)NC2(C#N)CCN(C)CC2)c1C 71882364 ZDDMVMCLGYUCCL-UHFFFAOYSA-N 315.417 2.177 30 40 DEEB CCOCCCC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 72284718 UWPDKNPZLPAITD-QGZVFWFLSA-N 315.417 2.040 30 40 DEEB C[C@H](Nc1cccc(Cn2cccn2)c1)C(=O)N(C)CCC#N 79029548 VUGJXIQSOUXNNL-AWEZNQCLSA-N 311.389 2.104 30 40 DEEB N#Cc1cc(N2CCC[C@H]2C(=O)NC2CC2)nc2ccccc12 134892691 ALCKWJGMGRKUEI-INIZCTEOSA-N 306.369 2.354 30 40 DEEB C[C@@H](C(=O)N(CCC#N)C[C@H]1CCOC1)N1CCCCCC1 88428023 PQMVJWVYDDNWOP-JKSUJKDBSA-N 307.438 2.030 30 40 DEEB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnn(CCCC#N)n1 96409200 SLSIQMHIEXLSNG-CQSZACIVSA-N 312.377 2.104 30 40 DEEB N#Cc1cccc(C(=O)NCCn2cc(-c3ccncc3)cn2)c1 575612544 HALCSKHSWFEUHR-UHFFFAOYSA-N 317.352 2.247 30 40 DEEB COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1Br 206108406 XONGSBLEDJXTHW-UHFFFAOYSA-N 313.988 2.152 30 40 DEEB C=C1C(=O)O[C@H]2C[C@@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@@H]12 4983282 DPSCQKGSAHTWSP-SXXVAAGHSA-N 306.358 2.351 30 40 DEEB biogenic,in-vitro CC(C)C[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 22611746 XXWTXMBJWRWDJI-KRWDZBQOSA-N 315.417 2.035 30 40 DEEB N#Cc1ccccc1CNc1ccc(-n2cc(CO)nn2)cc1 97148603 GZGDMMXITQWUBR-UHFFFAOYSA-N 305.341 2.243 30 40 DEEB N#C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)C1CCCCC1 71908673 DFGPHQZQQKVNHP-QWHCGFSZSA-N 307.423 2.417 30 40 DEEB CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409352186 ZDYZJTPMOQPFSS-UHFFFAOYSA-N 309.325 2.383 30 40 DEEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)CC 217436342 YTHMCQOCUQDQDY-SNVBAGLBSA-N 312.391 2.060 30 40 DEEB C=CCOC(=O)c1cc(NC)ccc1N1CCN(CC)CC1 226278174 IOHLOEPBBGZWFA-UHFFFAOYSA-N 303.406 2.213 30 40 DEEB C[C@H](C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)n1cccc1 97379021 NWYVMWRMFGYLEU-SJLPKXTDSA-N 322.412 2.458 30 40 DEEB C=CCNc1nnc(SCC(=O)Nc2cc(C)on2)s1 5782842 RMSUYOCDYRFPEL-UHFFFAOYSA-N 311.392 2.163 30 40 DEEB N#Cc1ccsc1NC(=O)CN1CCC(c2cnco2)CC1 1889093038 KMNQGMFZCIBRRD-UHFFFAOYSA-N 316.386 2.426 30 40 DEEB COc1ccc(OC)c(/C=N/c2ccc(S(N)(=O)=O)cc2)c1 131048 PJGLLVOFCOXAIB-LICLKQGHSA-N 320.370 2.102 30 40 DEEB CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1 4866518 GCBFSCSGHCLRLQ-UHFFFAOYSA-N 317.168 2.455 30 40 DEEB CN(C)C(=NCc1cccc(NC(=O)N2CCCC2)c1)N(C)C 104177147 GOFWHNVCKRLBIQ-UHFFFAOYSA-N 317.437 2.294 30 40 DEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1ccc3c(c1)OCO3)CCO2 107720701 AQLJAIPBPMEWSC-KYJSFNMBSA-N 317.385 2.350 30 40 DEEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(O)=NC(=O)[C@@H]12 1642188 JVMNCBOYLZFJBX-YJTLQXIOSA-N 303.317 2.360 30 40 DEEB N#CCOC(=O)CNC(=O)c1sc2ccccc2c1Cl 3322909 VNFYKHBZRCKMNE-UHFFFAOYSA-N 308.746 2.351 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@@H](CN2CCOCC2)C1 71902779 ACMSALGHZKFMHK-AWEZNQCLSA-N 303.381 2.246 30 40 DEEB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(CC#N)cc1)CS2 14245620 TXPPJVBKMSPXIT-XJKSGUPXSA-N 315.398 2.145 30 40 DEEB CCCOC(=O)c1ccc(N/N=C(\C(C)=O)C(=O)OCC)cc1 6636227 GIEMJTNNXUYDHY-NBVRZTHBSA-N 320.345 2.173 30 40 DEEB N#CC1(NC(=O)COc2cc(F)ccc2[N+](=O)[O-])CCCCC1 4975958 AHBQAAMTFJFAET-UHFFFAOYSA-N 321.308 2.455 30 40 DEEB N#Cc1cc(NC(=O)C(=O)NC[C@@H]2CC=CCC2)ccc1F 72254848 IKXJHPLSVKUNIK-LLVKDONJSA-N 301.321 2.108 30 40 DEEB C=CC/N=C(/NCc1cc(OC)c(OC)c(OC)c1)NC1CC1 78752017 PHHYXPOVTRDXOT-UHFFFAOYSA-N 319.405 2.096 30 40 DEEB COc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)ccc1O 76253209 GNUTZPXTOIBQEO-AWEZNQCLSA-N 306.387 2.125 30 40 DEEB CC/N=C(\NCC)NCC1=CCN(C(=O)OC(C)(C)C)CC1 186019276 AKTQCQRGONLDEF-UHFFFAOYSA-N 310.442 2.129 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O 218363232 DBBZRWMAPRVORW-RDBSUJKOSA-N 313.806 2.397 30 40 DEEB Cc1nsc(C)c1/C(O)=N/C1CCN(c2nccn2C)CC1 328996605 JYLRRKYYWYINPN-UHFFFAOYSA-N 319.434 2.467 30 40 DEEB N#Cc1ccc(CN2CCN(Cc3ccncc3F)CC2)cc1 449006185 CVVNYSLAYCPCQK-UHFFFAOYSA-N 310.376 2.410 30 40 DEEB Cc1cc(CN2CCN(Cc3cc(C#N)ccc3F)CC2)no1 32860214 WGDMSRMBITYQGS-UHFFFAOYSA-N 314.364 2.312 30 40 DEEB C=C[C@@]12CN(C)[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@@H]32 105021911 NFYYATWFXNPTRM-QPGXLYIUSA-N 322.408 2.028 30 40 DEEB C=CC/N=C(\N)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1 58329410 KLWCSNBUMPLGST-BETUJISGSA-N 320.412 2.030 30 40 DEEB Cc1nc(C)n([C@@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1 72235468 IOAIJBNYKSUNRK-QGZVFWFLSA-N 323.400 2.438 30 40 DEEB COc1cc(C#N)ccc1OCc1nnnn1Cc1ccccc1 10892814 HBWZOTONXYCLPQ-UHFFFAOYSA-N 321.340 2.181 30 40 DEEB Cc1cccc([C@@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)c1 71892375 FZSYPFCQCXYBDT-KBPBESRZSA-N 319.386 2.177 30 40 DEEB COC(=O)c1c(SCc2ccc(C#N)cc2)nc(=O)[nH]c1C 13637929 FMTOAQZSNSXYPY-UHFFFAOYSA-N 315.354 2.029 30 40 DEEB C#CCCOC(=O)c1ccc(Cn2cc(Br)cn2)o1 71905029 YSMIXDNFUMKYNW-UHFFFAOYSA-N 323.146 2.467 30 40 DEEB CN1CCC(C#N)(NC(=O)CCSc2ccccc2F)CC1 78603850 PLAIFRDGFHLDRG-UHFFFAOYSA-N 321.421 2.412 30 40 DEEB C#CCNC(=O)[C@@H](CCOC)Cc1cccc(Br)c1 96420620 LXKLDGJMKHYBPT-ZDUSSCGKSA-N 324.218 2.394 30 40 DEEB C#CCNC(=O)N[C@H](COC)c1cccc(C(F)(F)F)c1 96411524 NXUUZZXEQSCLHD-GFCCVEGCSA-N 300.280 2.325 30 40 DEEB C=CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409402211 DPVIQQRXNRZXKK-NXNVCVFFSA-N 322.364 2.392 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc1 221851159 YMSGKYCWHSEKNH-UHHILGELSA-N 305.337 2.089 30 40 DEEB N#Cc1cccc(N2CCC(Oc3ccn4nccc4n3)CC2)n1 2298212788 PZEGGCYBPUGGNY-UHFFFAOYSA-N 320.356 2.044 30 40 DEEB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C#N)C(=O)C2CC2)c1C 103264380 ZEDQQWGBZYPDPJ-NSHDSACASA-N 302.330 2.110 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 105644707 OEYOCDUSDWDWKZ-ZPKZDPDBSA-N 310.353 2.226 30 40 DEEB C[C@H](OC(=O)CCc1ccc(C#N)cc1)C(=O)NC(C)(C)C 27014988 BKNLJXTXQSSJOD-LBPRGKRZSA-N 302.374 2.337 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(C(N)=O)cc1 29055000 OPWFZPAUQFXXAB-LLVKDONJSA-N 309.325 2.063 30 40 DEEB Cn1nc(C(=O)OCc2ccccc2C#N)c2ccccc2c1=O 3431298 LVYSDEWPBMBWER-UHFFFAOYSA-N 319.320 2.162 30 40 DEEB Cn1cccc1C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12 3527846 RGAUIWWQFRPVFQ-UHFFFAOYSA-N 323.308 2.438 30 40 DEEB NC(=S)N/N=C1\C(=O)Nc2cc3c(cc21)oc1ccccc13 6000131 MEJPCOFRXHAKFK-UHFFFAOYSA-N 310.338 2.075 30 40 DEEB C[C@@](C#N)(NC(=O)COC(=O)c1cccc(Cl)c1)C1CC1 5981026 GCCMIECICHIBHE-HNNXBMFYSA-N 306.749 2.305 30 40 DEEB C[C@]12CCC(=O)N1[C@@H](C(=O)OCc1ccccc1C#N)CS2 27258478 KMLJTOZCEHFKKR-CJNGLKHVSA-N 316.382 2.055 30 40 DEEB C[C@H](C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 79352559 OGFNOBMSWKULOJ-RISCZKNCSA-N 322.430 2.098 30 40 DEEB CC(=N/O)/C(=N/NS(=O)(=O)c1ccccc1)c1ccccc1 5369815 NPBSOCQUJUWNHI-VMNDZXGRSA-N 317.370 2.219 30 40 DEEB C/C(=N\c1cccc(N)n1)c1c(O)c2ccccc2n(C)c1=O 100362677 XQRJANZBCSAPHG-VXLYETTFSA-N 308.341 2.362 30 40 DEEB Cc1cc(C(F)(F)F)c(C#N)c(SCCS(C)(=O)=O)n1 49001904 AYMZAJDUMJLXSF-UHFFFAOYSA-N 324.349 2.417 30 40 DEEB C[C@](C#N)(NC(=O)COC(=O)c1cc2c(s1)CCC2)C1CC1 5308527 VUSRYUQXYMUHIO-MRXNPFEDSA-N 318.398 2.202 30 40 DEEB CC(C)(C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 97141679 GPBOZQVTKVZWEA-UHFFFAOYSA-N 308.190 2.156 30 40 DEEB CC[C@H](C)[C@@H](NCc1ccc(C#N)cc1Br)C(N)=O 97233201 ASWNDUDPWDQHST-TVQRCGJNSA-N 324.222 2.310 30 40 DEEB C[C@H](c1ccccn1)N(C)S(=O)(=O)c1cccc(F)c1C#N 96427831 ADIHUFDMJAZQDA-LLVKDONJSA-N 319.361 2.474 30 40 DEEB N#Cc1cc2c(nc1N1CC(N3C[C@H]4CCC[C@H]4C3)C1)CCC2 1889090358 OWJQOXGPHWVEJB-GASCZTMLSA-N 308.429 2.362 30 40 DEEB C=CCN1CCC[C@]12CCCN(C(=O)c1ccncc1OC)C2 1614936005 SYXBLQQLDMLOBV-SFHVURJKSA-N 315.417 2.347 30 40 DEEB C=CCNc1sc(C(=O)Nc2cc(C)on2)c(N)c1C#N 40287932 WLMIQGHHMMGZCB-UHFFFAOYSA-N 303.347 2.349 30 40 DEEB N#CCCN(Cc1ccccn1)C(=O)[C@@H]1Cc2ccccc2O1 69772747 ZCKFLKUPCDIMGW-KRWDZBQOSA-N 307.353 2.328 30 40 DEEB CC(=O)c1cc(C#N)c(S[C@@H]2CCCCNC2=O)nc1C 21477308 APHHHKYEKYYHES-CYBMUJFWSA-N 303.387 2.225 30 40 DEEB O=C(OCc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104215716 SSVLHTOYYHGIND-XDQVBPFNSA-N 313.309 2.062 30 40 DEEB CC12CN3CCN(CC(C3)/C1=N/N=C/c1ccc(Cl)cc1)C2 101514283 FNCVLORTOQACTM-RJMDHLSRSA-N 316.836 2.382 30 40 DEEB CS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1C#N 1404342 WLSIFXYUJQPRIQ-UHFFFAOYSA-N 300.339 2.214 30 40 DEEB COc1ccccc1CN(CCCO)C[C@@H](C#N)CCC#N 25700316 BYHZRSJOFOXHSS-OAHLLOKOSA-N 301.390 2.323 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2)cc1 3474155 URZOZPQRXOPFDQ-UHFFFAOYSA-N 312.300 2.171 30 40 DEEB C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 5042744 VMJBQEMAEFETDU-HNNXBMFYSA-N 316.357 2.442 30 40 DEEB CCn1ccnc1CN1CCN(Cc2ccccc2C#N)CC1 69436747 WZIAKNZAMIIYDL-UHFFFAOYSA-N 309.417 2.092 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCO[C@H]2CCC[C@@H]21 71825503 SHQODDRPWPRZKF-RCBQFDQVSA-N 300.358 2.105 30 40 DEEB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(C#N)cn1 71886236 UZXRZGDXOLBCGM-NSHDSACASA-N 306.325 2.331 30 40 DEEB Cc1sc(NC(=O)CN[C@@H](C)[C@H]2CCCO2)c(C#N)c1C 97374163 MJQMSIHYPVRPAN-GXFFZTMASA-N 307.419 2.332 30 40 DEEB N#C[C@H](NC(=O)c1csc(-c2ccoc2)n1)[C@@H]1CCOC1 95394066 OCVUOZHKYIPWAO-KOLCDFICSA-N 303.343 2.062 30 40 DEEB C/C=C/CCN/C(=N/C)N1CCC(OC[C@H]2CCCO2)CC1 88983262 RBKPRFULUVGXGE-QDLOVBKTSA-N 309.454 2.188 30 40 DEEB N#Cc1ccc(OCCN[C@@H](c2cccnc2)c2ncc[nH]2)cc1 195073110 QYLQTKORFKPCHN-KRWDZBQOSA-N 319.368 2.434 30 40 DEEB Cc1nnc(S(=O)(=O)CCCC#N)n1[C@@H]1CCC[C@H](C)C1 97097895 NJKOKYDGXNOYCH-WCQYABFASA-N 310.423 2.415 30 40 DEEB CC[C@@H](/C(=N/O)c1ccc(Br)cc1)S(C)(=O)=O 96524551 JUMOSLJAUNBXLR-GYXQTMOZSA-N 320.208 2.451 30 40 DEEB C=CCNC(=O)CCCc1nc(-c2ccccc2OC)no1 4434090 IXARIPUUHHLKGK-UHFFFAOYSA-N 301.346 2.370 30 40 DEEB C=C1C[C@]2(OC)OCC[C@@H]3C(C)=CC[C@H](C1=O)[C@@]32C(=O)OC 6591453 MXJGVDMNDYEFSD-UTJXIGIESA-N 306.358 2.020 30 40 DEEB N#Cc1cnc2cc(F)cc(F)c2c1NCCN1CCOCC1 48374701 PHYSIIWJHGKSNY-UHFFFAOYSA-N 318.327 2.129 30 40 DEEB Cc1ccccc1[C@H](C#N)NC(=O)CNC(=O)c1ccccc1 96409516 NAYCEOJKRREEFX-INIZCTEOSA-N 307.353 2.106 30 40 DEEB N#Cc1cc(F)ccc1CN1CCN(c2nccs2)CC1 69371362 GMKMKWXRSDFSOC-UHFFFAOYSA-N 302.378 2.476 30 40 DEEB CN(Cc1ccc(C#N)cc1)C(=O)Nc1cncnc1N(C)C 97238740 RVTRTRPUJWWPEF-UHFFFAOYSA-N 310.361 2.078 30 40 DEEB O=C(COc1cccnc1Cl)NCC#Cc1ccccc1 77493814 HWZJSDMIPRCWDU-UHFFFAOYSA-N 300.745 2.282 30 40 DEEB CC/N=C(/NCC(=O)OC(C)(C)C)N[C@H]1CC[C@@H](SC)C1 85415457 XJMWKXWRCGFUOV-NWDGAFQWSA-N 315.483 2.167 30 40 DEEB C=C(Br)CN1CCN(CC(F)(F)C(F)F)CC1 79350355 HVWOVMAUAADGBU-UHFFFAOYSA-N 319.140 2.413 30 40 DEEB N#Cc1ccc(C(F)(F)F)nc1NCCSCCCO 96406528 ZGUGORJJBUSLEK-UHFFFAOYSA-N 305.325 2.500 30 40 DEEB O=C(OCc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 2534447 SSVLHTOYYHGIND-KPWCQOOUSA-N 313.309 2.062 30 40 DEEB C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CCO1 24032193 FFMATRQPNGMKBB-LLVKDONJSA-N 319.430 2.158 30 40 DEEB C#CCSc1nnc(CNC(=O)c2c(F)cccc2F)o1 5107579 VHMBHMTWSOTOFG-UHFFFAOYSA-N 309.297 2.003 30 40 DEEB COc1ccc(S(=O)(=O)c2ccc(OC[C@H]3CO3)cc2)cc1 3167865 SBSRCSIBMKDION-AWEZNQCLSA-N 320.366 2.306 30 40 DEEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccc(F)cc2Cl)c1 25963322 URPZXQFLXKIFMU-UHFFFAOYSA-N 320.707 2.347 30 40 DEEB C=CCc1ccccc1OC[C@@H](S)CN1CCN(C)CC1 22574147 KUFFWHUXAZQPLJ-INIZCTEOSA-N 306.475 2.340 30 40 DEEB COc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c1 3474507 FILCGZLVXPBPBI-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB C[C@H](Oc1cccc(C(=O)/C=C/c2cnn(C)c2)c1)C(=O)O 62692647 LAUXMQVXLDSGQC-MLRMMBSGSA-N 300.314 2.168 30 40 DEEB Cc1cc(-c2nnc(S)n2/N=C/c2ccccc2F)[nH]n1 6786033 HIAWBHRDWHFMLC-VIZOYTHASA-N 302.338 2.287 30 40 DEEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(C(N)=O)cc1 16727894 SKNDGOVXNMLDIO-UHFFFAOYSA-N 316.382 2.167 30 40 DEEB C=CC/N=C(/NCc1nnc2n1CCC2)N[C@H](C)c1ccccc1 72271862 HNTMONAOHYRCCC-CQSZACIVSA-N 324.432 2.207 30 40 DEEB COC(=O)N(C)CC(=O)Nc1sc2c(c1C#N)CCCC2 95350010 QGVFYPHXMWTEIL-UHFFFAOYSA-N 307.375 2.135 30 40 DEEB N#CC1(C(=O)N2CCN(c3nccs3)CC2)CCCCC1 44386747 XWUVPVMOOVOBBR-UHFFFAOYSA-N 304.419 2.266 30 40 DEEB CN(Cc1nnc2n1CCCCC2)C(=O)c1ccc(C#N)cc1 32865918 PJZCSMQNPOSAGR-UHFFFAOYSA-N 309.373 2.148 30 40 DEEB Cc1ccc(CN(C)Cc2nc3ccccc3c(=O)n2CC#N)o1 22006607 YEJRQEDXWOMRGL-UHFFFAOYSA-N 322.368 2.454 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102759144 USFMJVZBSHMYGN-QVQMTGSWSA-N 322.364 2.082 30 40 DEEB CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 12348941 NJCYAQFQFKFIPK-AWEZNQCLSA-N 313.386 2.417 30 40 DEEB COc1ccc(S[C@H](C)C(=O)n2ncc(C#N)c2N)cc1 57556656 LQKPWZGRJNGGGN-SECBINFHSA-N 302.359 2.167 30 40 DEEB COc1ccc(/C=N/NCC(=O)c2ccccc2)cc1C(=O)O 59484974 XMHKLHFDVQZKSV-VCHYOVAHSA-N 312.325 2.200 30 40 DEEB N#CCN(CC#N)S(=O)(=O)Cc1c(Cl)cccc1Cl 172095908 NZXQSMQVQREYRE-UHFFFAOYSA-N 318.185 2.172 30 40 DEEB O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1 13116361 RMIXXYYQMKRIIO-CAPFRKAQSA-N 303.325 2.077 30 40 DEEB Cc1c(CN[C@@H](C)c2ccc3c(c2)NC(=O)CO3)cc(C#N)n1C 65593142 QGAAAEIYTDFLQB-NSHDSACASA-N 324.384 2.387 30 40 DEEB N#C[C@H](Sc1nnnn1C[C@@H]1CCCO1)C1CCCCC1 71908674 DFGPHQZQQKVNHP-STQMWFEESA-N 307.423 2.417 30 40 DEEB C[C@@H]1CN(C[C@@H](C#N)CCC#N)CCN1C(=O)OC(C)(C)C 189330464 QGIUSLPYDFEZJQ-ZIAGYGMSSA-N 306.410 2.371 30 40 DEEB CCOC(=O)/C(=N/O)c1c(C)nn(Cc2ccccc2)c1C 96301162 QBWVRKZRGGJCOB-OBGWFSINSA-N 301.346 2.290 30 40 DEEB C=CCN1CCO[C@@H]2CN(Cc3ccc(OC)cc3)CC[C@@H]2C1 96249625 MDHNMZRCPJOABE-IEBWSBKVSA-N 316.445 2.404 30 40 DEEB CC(C)(COCc1ccccc1)/N=C(/O)Nc1cccnn1 330031938 GKQLHZPPWSVHFD-UHFFFAOYSA-N 300.362 2.798 30 40 DEEB COc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)c(OC)c1 5639505 LTQWSOUXBKJSKO-ZDLGFXPLSA-N 310.309 2.334 30 40 DEEB C/C(=N\N/C=N\S(=O)(=O)c1ccccc1)c1ccccc1 5495857 QDPFAOWBDZECRH-QGOAFFKASA-N 301.371 2.417 30 40 DEEB C[C@H](CCOc1ccccc1)C(=O)NC1(C#N)CCOCC1 73095425 HUKGPCHCNHFECH-CQSZACIVSA-N 302.374 2.281 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccc(F)cc1 264449 ZSLFATLHLZIJDG-CQSZACIVSA-N 313.336 2.470 30 40 DEEB N#Cc1cccc(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 4433952 FJAGRXIXYUXMBE-UHFFFAOYSA-N 307.265 2.263 30 40 DEEB N#Cc1cccc(C(=O)OCC(=O)NCc2ccccc2F)c1 7329276 OPXLPYMMVBJDPE-UHFFFAOYSA-N 312.300 2.171 30 40 DEEB Cc1ccc(C(=O)O[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1 23519430 IALJYDKQZNDQLW-INIZCTEOSA-N 321.336 2.224 30 40 DEEB CN1CCC[C@H]1[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 106661346 XXHGBSJRMBWCHF-DLBZAZTESA-N 313.401 2.022 30 40 DEEB N#Cc1cccnc1N[C@H]1CN(Cc2ccccc2)CC[C@@H]1CO 108119107 WDVGZNPCJBTETF-MSOLQXFVSA-N 322.412 2.248 30 40 DEEB Cc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)o1 58185135 DVVOQXYNENQZMF-KRWDZBQOSA-N 309.325 2.427 30 40 DEEB O=C1Nc2ccc(-c3ccccc3)cc2/C1=N/N1CCOCC1 71798813 WZVCKZQYXRUWFY-UHFFFAOYSA-N 307.353 2.342 30 40 DEEB Cc1ncnc(OCC2CCN(c3nccnc3C#N)CC2)c1C 1565519711 XHSCDXQHLDRECP-UHFFFAOYSA-N 324.388 2.051 30 40 DEEB CCO[C@H]1C[C@@](O)(CNC(=O)C2(C#N)CCCCC2)C1(C)C 191735657 HIULHPGZDRPOKB-SUMWQHHRSA-N 308.422 2.143 30 40 DEEB Cn1ccnc1S[C@H]1CCN(c2sccc2C#N)C1=O 96459431 ZIBMKIGMLXVEOT-JTQLQIEISA-N 304.400 2.251 30 40 DEEB CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OCC#N 2169590 AZJQPZIPFZGDEK-XYOKQWHBSA-N 304.327 2.312 30 40 DEEB Cc1nc(CCNC(=O)[C@@H](C)Oc2ccccc2C#N)cs1 29785079 NEGAPVWNXRQVLM-LLVKDONJSA-N 315.398 2.449 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 60354054 AHUVSODMRGXVOR-OLZOCXBDSA-N 319.430 2.361 30 40 DEEB O=C(OCc1ccccc1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 104215721 SSVLHTOYYHGIND-XUXIUFHCSA-N 313.309 2.062 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1 102766084 RPICFPGAHQSCQS-INIZCTEOSA-N 319.320 2.419 30 40 DEEB COc1ccc(OC)c(CN2CCN(CCCC#N)CC2)c1 48368170 FYYVRVWOILDRHQ-UHFFFAOYSA-N 303.406 2.125 30 40 DEEB CC1CCC2(CC1)NC(=O)N(/N=C/c1ccccc1O)C2=O 3580872 OZQSGDKJVLBGGD-LICLKQGHSA-N 301.346 2.227 30 40 DEEB CNC(=S)N/N=C/c1c(Cl)nn(-c2ccccc2)c1C 4676285 SPIHHGAQHHTZQR-LZYBPNLTSA-N 307.810 2.262 30 40 DEEB CS(=O)(=O)C[C@@H](Nc1cccc(C#N)n1)c1ccccc1 91015237 UNOPAGDIDSUZDI-CQSZACIVSA-N 301.371 2.151 30 40 DEEB N#Cc1ccc(OC[C@H](O)Cn2ccnc2-c2ccccn2)cc1 95974664 HJRQSGWFFSYPQO-OAHLLOKOSA-N 320.352 2.257 30 40 DEEB CCCC/N=C(/NCc1nnc2n1CCCCC2)N1CCCC1 75583185 MDURDTUFGSPERK-UHFFFAOYSA-N 318.469 2.346 30 40 DEEB C=CCOC[C@@H]1CCC[C@@]12CN(CC1CCOCC1)CCO2 96051894 RRGDWBQGYITTKG-ZWKOTPCHSA-N 309.450 2.487 30 40 DEEB N#Cc1cccc(NC(=O)NCCn2c(=O)oc3ccccc32)c1 69814545 ZEDSKTBNLOASLV-UHFFFAOYSA-N 322.324 2.288 30 40 DEEB N#CCC[C@H](C#N)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 18993352 CEXLRRCDZBAHFH-CQSZACIVSA-N 313.361 2.160 30 40 DEEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)c(=O)[nH]c3c2c1 325918 CUAUBJZNRREZCR-VXLYETTFSA-N 318.336 2.362 30 40 DEEB C=CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1 26952211 ZPLRFIBGEHBUIJ-UHFFFAOYSA-N 315.377 2.361 30 40 DEEB COc1ccc(C2=NNC(=O)/C2=N\Nc2cccc(OC)c2)cc1 49033769 HGOPLFLDDUEUQT-UHFFFAOYSA-N 324.340 2.006 30 40 DEEB Cc1nnc(NCCN(C)C(=O)OC(C)(C)C)c(C#N)c1C 69845270 LJUHGMCCTKRVEW-UHFFFAOYSA-N 305.382 2.244 30 40 DEEB O=C(C#Cc1ccccc1)N1CCC(OC[C@@H]2CCCO2)CC1 83005426 FWCNNTRMCGBKOH-SFHVURJKSA-N 313.397 2.225 30 40 DEEB N#Cc1ccc(C(=O)Nc2cccc(OCC(F)F)n2)nc1 95449954 JZKZEJBEMQEGND-UHFFFAOYSA-N 304.256 2.244 30 40 DEEB C=C(C)CN/C(N)=N/Cc1cc(Cl)c2c(c1)OCCCO2 95948294 STMCYQMZGWGKQL-UHFFFAOYSA-N 309.797 2.482 30 40 DEEB C=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OC 409033824 GDGHEVYJIBZIMG-XFXZXTDPSA-N 318.398 2.290 30 40 DEEB COc1cccc(N2CCC[C@@H](NC(=O)C(C)(C)C#N)C2)c1 96409290 PMUOZDTUNOYCBW-CYBMUJFWSA-N 301.390 2.330 30 40 DEEB C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32 33878 NFYYATWFXNPTRM-QJICHLCESA-N 322.408 2.028 30 40 DEEB in-vitro C=CCNC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N 32775978 AARGRGGCHJQBSC-LLVKDONJSA-N 303.387 2.247 30 40 DEEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 4714718 OYBMWAADGKMVPE-CWRNSKLLSA-O 319.425 2.077 30 40 DEEB C#CCOc1c(I)cc(C=O)cc1OC 4723859 YBOBTCKQHDULPY-UHFFFAOYSA-N 316.094 2.124 30 40 DEEB C=CCN/C(=N/C)NCc1ccc(C)cc1OC[C@@H]1CCOC1 97021823 LLYFBCUHVLHQBI-OAHLLOKOSA-N 317.433 2.261 30 40 DEEB CC1=NNC(=O)[C@H]1[C@H](c1c(F)cccc1Cl)C(C#N)C#N 103769560 KEJQJTGDWZPGHG-VXGBXAGGSA-N 304.712 2.348 30 40 DEEB N#CCN(CC#N)C(=O)CCc1ccccc1OC(F)(F)F 66645077 LVIOVTCXRPKCMM-UHFFFAOYSA-N 311.263 2.394 30 40 DEEB COc1cccc(SCC(=O)N[C@@]2(C#N)CCSC2)c1 71903877 NFIXRGYQIYZNDH-CQSZACIVSA-N 308.428 2.303 30 40 DEEB N#Cc1c[nH]c(C(=O)NC[C@@H](c2cccc(O)c2)N2CCCC2)c1 95406947 NSSYDJFIOOIKLH-KRWDZBQOSA-N 324.384 2.159 30 40 DEEB CC/N=C(/NCCc1ccccn1)NCc1ccc(Cl)nc1 73419923 MKJZRXOUWGIFCP-UHFFFAOYSA-N 317.824 2.428 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 409059278 VUOGDLMBFFZLIY-YCIQRIMFSA-N 322.364 2.082 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C=CC[C@H]23)cc1 38377221 VEXUGYTVJLHPRF-BQEFIRIJSA-N 306.387 2.316 30 40 DEEB C=CCN(C(=S)Nc1ccccc1)[C@@H]1CCS(=O)(=O)C1 575423126 YHRSZHSWYFZUSS-CYBMUJFWSA-N 310.444 2.059 30 40 DEEB N#Cc1nccnc1N1CCC[C@@H](COc2nccs2)C1 2298182313 UHBRUSYMDJNSJI-LLVKDONJSA-N 301.375 2.100 30 40 DEEB N#CCCN(C(=O)COC(=O)c1ccc(O)cc1)c1ccccc1 3288406 UCQDHXPFCFVJSF-UHFFFAOYSA-N 324.336 2.496 30 40 DEEB C=CCNC(=O)Nc1ccc(NC(=O)CN(CC)CC)cc1 58430801 LMEPPEWQPJMNHR-UHFFFAOYSA-N 304.394 2.274 30 40 DEEB CN(CCC#N)C(=O)CSc1nc(-c2ccccc2F)n[nH]1 9499566 DUDWTSHAJWNYTR-UHFFFAOYSA-N 319.365 2.075 30 40 DEEB O=C1Nc2ccccc2/C1=N/NC(=S)NCc1ccccc1 5999223 PMIAQHQGYFOELF-UHFFFAOYSA-N 310.382 2.007 30 40 DEEB N#C[C@@H](NC(=O)c1cccc(C(N)=O)c1)c1cccc(Cl)c1 69520790 YMFJKMMFKHCTGW-CQSZACIVSA-N 313.744 2.434 30 40 DEEB C=C(C)CN(C)C(=O)N[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 95995153 RCCKEJFSBNJYOV-GOEBONIOSA-N 319.380 2.315 30 40 DEEB COc1ccc(/C=C2\C(=O)C3CCN2CC3)c(OC)c1OC 32511734 LQCSRCSARGNRNK-JLHYYAGUSA-N 303.358 2.348 30 40 DEEB C[C@@H](CCC#N)Sc1nnnn1-c1ccc2c(c1)OCCO2 252498987 RSQUZUXUGYAKIK-JTQLQIEISA-N 317.374 2.218 30 40 DEEB N#Cc1cccnc1NC[C@@H](c1ccccc1)N1CCOCC1 29525976 ANNRPNKGAJDFRV-KRWDZBQOSA-N 308.385 2.439 30 40 DEEB CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCO)C(C)=C1 3252540 PQQFDUFBMANPCM-UHFFFAOYSA-N 310.444 2.236 30 40 DEEB CC(C)S(=O)(=O)c1ccccc1C(=O)N(C)C[C@H](C)C#N 58308911 ZFXLSHASSHBVAY-GFCCVEGCSA-N 308.403 2.100 30 40 DEEB Cc1ccc(C(=O)C2=C3SCCN3C(=O)[C@@H]2CC(=O)O)cc1 62716474 DWQPQEMTWZBUMB-LLVKDONJSA-N 317.366 2.069 30 40 DEEB CN(CCC#N)c1ccc(/C=N/N2C(=O)CSC2=S)cc1 6226770 JPSVZGWEDGEUGJ-CXUHLZMHSA-N 318.427 2.231 30 40 DEEB N#Cc1c(SCc2ccccn2)sc2c(=O)[nH]c(O)nc12 4973629 SNWZJXUPSKOJPK-UHFFFAOYSA-N 316.367 2.249 30 40 DEEB Cc1ccc(OCc2nc(C#N)c(NCCN(C)C)o2)cc1 108770 SSJFCCQUNRCBDI-UHFFFAOYSA-N 300.362 2.407 30 40 DEEB N#CCSCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 32834124 BCGJKVGYHJERKA-CYBMUJFWSA-N 317.414 2.120 30 40 DEEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccccc1O 492768 ABQKFEZTCBUIFN-DJKKODMXSA-N 304.309 2.466 30 40 DEEB C=CCc1ccc(OCC(=O)NC[C@@H]2CCCO2)c(OC)c1 22835858 JGCRQNDOVVYTGP-AWEZNQCLSA-N 305.374 2.098 30 40 DEEB C=CCNS(=O)(=O)c1cc(Br)ccc1OCC 11566132 IEKCTTIOCAAODN-UHFFFAOYSA-N 320.208 2.312 30 40 DEEB N#Cc1cccc(COC(=O)CCNC(=O)c2ccccc2)c1 12815854 QHCLSJOFGUIFEG-UHFFFAOYSA-N 308.337 2.422 30 40 DEEB N#Cc1ccccc1/C=C/C(O)=N/S(=O)(=O)c1cccnc1 42322541 FXEZMWVDJSMBOI-BQYQJAHWSA-N 313.338 2.312 30 40 DEEB CCOc1ccc(/C=N\N2C(=O)CSC2=S)cc1OC 409348112 RGBXLJBPHDHCIL-AUWJEWJLSA-N 310.400 2.288 30 40 DEEB Cc1nnc(S(=O)(=O)CCCC#N)n1[C@@H]1CCC[C@@H](C)C1 97097897 NJKOKYDGXNOYCH-DGCLKSJQSA-N 310.423 2.415 30 40 DEEB CC(=O)C1=C(O)C(=O)N(CCC(=O)O)[C@@H]1c1ccccc1Cl 74369 VZMOBAQPVTUPCY-CYBMUJFWSA-N 323.732 2.099 30 40 DEEB COc1ccc(N(C)CC(=O)N[C@@](C)(C#N)C(C)C)cc1OC 58224923 AOXOSVHZQWJBEM-KRWDZBQOSA-N 319.405 2.194 30 40 DEEB C=CCn1cnnc1SCC(=O)Nc1cccnc1Cl 8314733 TYMSCDTXLGKBEB-UHFFFAOYSA-N 309.782 2.243 30 40 DEEB CS[C@H]1C(C(=O)c2ccc(C)cc2)=C(CC(=O)O)C(=O)N1C 62716202 RLCMZXHIZJZICM-INIZCTEOSA-N 319.382 2.110 30 40 DEEB C=CCOc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1 95970217 TWQRKMOYHNZWNJ-UHFFFAOYSA-N 319.357 2.005 30 40 DEEB O=C(O)c1cc(/N=C\c2cccc([N+](=O)[O-])c2O)ccc1O 409064119 GJFDALCIARQTBF-CHHVJCJISA-N 302.242 2.455 30 40 DEEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@@H](C)SC)c1 48493431 BNVYMVNHVGBZNP-MRVPVSSYSA-N 319.404 2.101 30 40 DEEB N#Cc1cccnc1N1CC[C@H](C(=O)N2CCC(F)(F)CC2)C1 2298183962 VVCIBNKNBNZMMX-ZDUSSCGKSA-N 320.343 2.037 30 40 DEEB C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 6670224 NNTPAAYNHWASAO-UONOGXRCSA-N 322.455 2.338 30 40 DEEB C=CCO[C@@H](C)C(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O 69951447 JONFSODMYOFKGS-WCQYABFASA-N 322.792 2.153 30 40 DEEB O=C(C[n+]1ccccc1)N(CC1=CCOCC1)c1ccccc1 1814891 GIGHRYOCCRCENQ-UHFFFAOYSA-N 309.389 2.354 30 40 DEEB Cc1cc(CN2CCN(c3c(F)cc(C#N)cc3F)CC2)on1 58264827 PLSIKINGBRFXTF-UHFFFAOYSA-N 318.327 2.455 30 40 DEEB C=CCNC(=O)CSc1nnc(-c2cccs2)n1CC 3597695 PEDYGYFTMRZYCI-UHFFFAOYSA-N 308.432 2.421 30 40 DEEB COC(=O)c1cc(=O)nc(N/N=C\c2ccc(C)cc2)s1 31769499 GZXCYZAEDXQQMW-NVNXTCNLSA-N 303.343 2.044 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccncc1)C2 96039635 HHJULLFLZYJLIO-FUHWJXTLSA-N 316.401 2.296 30 40 DEEB C/C(C[n+]1ccccc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17159890 TYYOACYPDNQURX-PTNGSMBKSA-N 316.297 2.279 30 40 DEEB CC(C)=N/N=C1/S[C@H](CC(=O)O)C(=O)N1c1ccccc1 4866060 RFEWYUJUOSMNQL-KTEBKFLVSA-N 305.359 2.362 30 40 DEEB Cc1ccc([N+](=O)[O-])c(C)c1NCC(=O)N[C@](C)(C#N)C1CC1 79062265 PFRRSMHLPBQNLC-MRXNPFEDSA-N 316.361 2.432 30 40 DEEB Cc1c([C@H]2C3=C(O)CCCC3=Nc3ncnn32)cc(C#N)n1C 102567970 PPFSBGVNMSHXDU-HNNXBMFYSA-N 308.345 2.468 30 40 DEEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)CN(C)C(=O)OC(C)(C)C 102762369 HLYCGGLNUMJFSZ-NSHDSACASA-N 320.345 2.347 30 40 DEEB Cc1noc([C@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)n1 42652001 CRHZHGVEZIBLME-ZDUSSCGKSA-N 311.389 2.129 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2cccc3c2CCNC3)c1 97014481 ZDXVKRFHLMKSPG-UHFFFAOYSA-N 313.382 2.005 30 40 DEEB N#CC1(C(=O)N2CCN(Cc3cscn3)CC2)CCCCC1 57433686 OHVVBLDOGMZERA-UHFFFAOYSA-N 318.446 2.261 30 40 DEEB CCOc1cccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)c1 102786795 SCCKSQOVKDHMOW-KXPUMZMLSA-N 300.310 2.314 30 40 DEEB COc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c(OC)c1 101102386 KTNBMCUZEJQHJH-LICLKQGHSA-N 320.370 2.102 30 40 DEEB C[C@@H](Oc1cccc(C(=O)O)c1)C(=O)NC1(C#N)CCCCC1 13419039 JWRQEUWBQAWTHH-GFCCVEGCSA-N 316.357 2.495 30 40 DEEB Cc1cc(N/N=C/c2cccc(F)c2)nc(N2CCOCC2)n1 4860212 RNKPXDCCRHLELJ-WOJGMQOQSA-N 315.352 2.207 30 40 DEEB Cc1nc(SCC(=O)N[C@](C)(C#N)C2CC2)nc(C)c1C 7253245 RTUKVKVHXFQJJL-OAHLLOKOSA-N 304.419 2.302 30 40 DEEB C[C@@H](NC(=O)CSCc1ccc(C#N)cc1)c1cn[nH]c1 89904519 MVUMPPUGTKLJQG-LLVKDONJSA-N 300.387 2.392 30 40 DEEB C=CCNC(=S)N/N=C\c1cc(CC=C)c(O)c(OC)c1 409216341 HMBWAUSAUUZDAY-YVLHZVERSA-N 305.403 2.113 30 40 DEEB COc1ccc(/C=C2\CC[C@@H](CN3CCOCC3)C2=O)cc1 31840299 YHJFMYKYQWCQPY-STTHAQSSSA-N 301.386 2.390 30 40 DEEB Cc1cc(C)nc([C@H](C#N)C(=O)CN(C)C(=O)OC(C)(C)C)n1 78665042 XQXYFCKFPFZIOT-GFCCVEGCSA-N 318.377 2.137 30 40 DEEB N#Cc1cc(N2CCOc3ccccc3C2)cc(N)c1[N+](=O)[O-] 330032265 KIYLEZGPIKXEKI-UHFFFAOYSA-N 310.313 2.448 30 40 DEEB C[C@@H](C#N)CNC(=O)CCNC(=O)c1ccc2ccccc2c1 96445286 XPTXEAWGCFCRLX-ZDUSSCGKSA-N 309.369 2.236 30 40 DEEB N#Cc1cc(Br)cnc1N1CCN(C2CCC2)CC1 297180077 PXWXZVFGXGAOJY-UHFFFAOYSA-N 321.222 2.390 30 40 DEEB C=C(O)[C@@H](C(=O)c1ccccc1)[C@@]1(O)C(=O)Nc2ccccc21 100066627 ZAMRFCVSTLPQHV-MAUKXSAKSA-N 309.321 2.397 30 40 DEEB C[C@H](NC(=O)N1CCN(c2cccc(F)c2C#N)CC1)C1CC1 31105469 GRBGFWYWZSVOFB-LBPRGKRZSA-N 316.380 2.327 30 40 DEEB C#CCN(C(=O)c1ccc(CS(C)(=O)=O)o1)C1CCCCC1 69453116 GPIVQJBUHZZVNE-UHFFFAOYSA-N 323.414 2.232 30 40 DEEB CCC[C@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC 69421406 BHPIUSZCSUYQEK-CYBMUJFWSA-N 320.389 2.453 30 40 DEEB CCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 225871766 YXSVSGMBKOPNIR-UHFFFAOYSA-N 309.417 2.284 30 40 DEEB COc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1C(N)=O 225960677 RGXQHUVOPRXIOD-GOSISDBHSA-N 323.352 2.214 30 40 DEEB COC1(CNC(=O)c2cccc(C#N)c2)Cc2ccccc2C1 225718648 FLVCSAOSAVJMQL-UHFFFAOYSA-N 306.365 2.472 30 40 DEEB O=C(Cn1cnc(Cl)c1Cl)NOC(=O)c1cccs1 160962 XOKWTHZCRTXDFX-UHFFFAOYSA-N 320.157 2.140 30 40 DEEB C/C(=N/N)c1sc(-c2nc(C)c(/C(C)=N/N)s2)nc1C 18212979 JOWMEHSZVVZBJG-ZZDPWUPLSA-N 308.436 2.249 30 40 DEEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)CCc3ccc[nH]3)[C@@H]2C1 1565554387 PYPPDMOIXMYLSF-USXIJHARSA-N 318.417 2.156 30 40 DEEB CC/N=C1/S[C@@H](CC(=O)NC2CCCCC2)C(=O)N1CC 100878957 QLJULGLASUDEHU-VVLLMFOMSA-N 311.451 2.165 30 40 DEEB C/C(=N/O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 100942359 DJWPSAWJPUZTIV-MFOYZWKCSA-N 304.302 2.017 30 40 DEEB C=CCNC1=NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S1 1622432 GYUBDLAWWGIGOY-LLVKDONJSA-N 323.805 2.442 30 40 DEEB CC(C)c1nc([C@@H]2CCCN2C(=O)c2ccc(C#N)cn2)no1 72299411 FBIGOKKFQGFBHX-ZDUSSCGKSA-N 311.345 2.437 30 40 DEEB CCn1nccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 17032457 WWTJKVYVFXYTBF-CQSZACIVSA-N 312.377 2.153 30 40 DEEB CC(C)(C)[C@@H](O)CN1CCN(Cc2cccc(C#N)c2)CC1 69930109 WRHXCJWEUCSJBL-KRWDZBQOSA-N 301.434 2.083 30 40 DEEB C[C@@H]1CN(C(=O)NCCOc2ccc(C#N)cc2)CC(C)(C)O1 173799190 FWZOJDAPQBMALE-CYBMUJFWSA-N 317.389 2.146 30 40 DEEB C=CCn1nnnc1SCC(=O)Nc1ccc(Cl)cc1 8021422 WVVAQRRMEVUDIS-UHFFFAOYSA-N 309.782 2.243 30 40 DEEB CC[C@@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC 71186215 NEAYMDFINVCUIV-LBPRGKRZSA-N 306.362 2.063 30 40 DEEB CC(C)(C)c1ccc(C(=O)NCC(=O)N[C@@H](C#N)C2CC2)cc1 97378182 SVDQQDVGOSFFCA-HNNXBMFYSA-N 313.401 2.132 30 40 DEEB N#Cc1c(CCCNc2ccc(C(F)(F)F)cn2)n[nH]c1N 71877745 ZULGUZUUQGCKEQ-UHFFFAOYSA-N 310.283 2.322 30 40 DEEB CC[C@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 84735672 QUUBMFBHUGUTFW-HOTGVXAUSA-N 319.449 2.030 30 40 DEEB CCN1CCN(C(=O)[C@@H](C)Sc2ccccc2C#N)CC1 71922100 RMMWNMRUDTVTSB-CYBMUJFWSA-N 303.431 2.203 30 40 DEEB Cn1ncc(Oc2ccccc2C#N)c(Br)c1=O 79034915 VLLMKZMGJVNILZ-UHFFFAOYSA-N 306.119 2.207 30 40 DEEB C[C@@](O)(CNC(=O)Nc1ccn(CCC#N)n1)C1CCCCC1 192269694 ZKYLPOFWOHSWIT-MRXNPFEDSA-N 319.409 2.250 30 40 DEEB N#Cc1nc(-c2cccc(F)c2)oc1N1CCC(C(N)=O)CC1 96346398 HWKFNWQCFIDZIT-UHFFFAOYSA-N 314.320 2.054 30 40 DEEB N#Cc1cccc(C(=O)N2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC2)c1 96186288 PUJYTPPDVOAZKV-IRXDYDNUSA-N 323.396 2.174 30 40 DEEB Cc1cc(N2CCN(Cc3ccc(C#N)cc3)CC2)nc(C)n1 43532943 RNOVMXVOBGZSOM-UHFFFAOYSA-N 307.401 2.287 30 40 DEEB COC(=O)/C(C#N)=N\Nc1cc(-c2ccc(Cl)cc2)n[nH]1 5027273 LDZRGVIBVLXTKJ-BOPFTXTBSA-N 303.709 2.195 30 40 DEEB CN(c1cccc(C#N)c1)S(=O)(=O)c1cc(C(=O)O)cs1 59141402 SJLOYYWSVCVBSS-UHFFFAOYSA-N 322.367 2.143 30 40 DEEB N#Cc1ccc(N2CCN(c3nccs3)CC2)c([N+](=O)[O-])c1 8744607 ZEUUUJWTNNHPLT-UHFFFAOYSA-N 315.358 2.250 30 40 DEEB CCCCCC[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 9221169 JQUSYZUIBPXLDU-NSHDSACASA-N 321.450 2.498 30 40 DEEB N#C[C@H](C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccccn1 73970953 OQFFYHBJYNUCEP-NSHDSACASA-N 321.258 2.139 30 40 DEEB C[C@H]1CN(CC(=O)Nc2c(C#N)oc3ccccc23)C[C@H](C)O1 44875069 BPYUVZXSPNOOIL-RYUDHWBXSA-N 313.357 2.352 30 40 DEEB COc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)C/C2=N\O 95921803 NPXXPZOFKWAMQL-YQWWIIDMSA-N 318.251 2.005 30 40 DEEB CC[C@H](CC#N)NC(=O)Nc1cccc(N2CCOCC2)c1 97096709 QBCHLEXCSCYSRZ-CYBMUJFWSA-N 302.378 2.337 30 40 DEEB COc1cc(/C=N/Nc2nnn[nH]2)ccc1OCCC(C)C 5380470 LMAZMENBVDDSGB-OQLLNIDSSA-N 304.354 2.079 30 40 DEEB Cc1cnc(OC[C@H]2CCCN(c3ccc(C#N)cn3)C2)nc1 1776000924 QBXPLLJWQZVKMV-HNNXBMFYSA-N 309.373 2.347 30 40 DEEB O=C1C(=CNc2ncc([N+](=O)[O-])s2)C(=O)c2ccccc21 100944093 XEMQPCABSZGIPG-UHFFFAOYSA-N 301.283 2.426 30 40 DEEB Cc1cnn(C[C@@H]2CN(Cc3ccc(C#N)cc3F)CCO2)c1 69445554 OQDCOSYOTIRYGM-INIZCTEOSA-N 314.364 2.103 30 40 DEEB C#CCOc1ccccc1/C=N/NC(=S)NCc1ccco1 2669136 UAHZJRJALYDMBA-WOJGMQOQSA-N 313.382 2.290 30 40 DEEB C=CCNC(=O)[C@@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 102762590 INSOAVSRGQXGRZ-RDBSUJKOSA-N 302.761 2.455 30 40 DEEB C=C(Br)CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1 49298855 QWZSXVXTHQPITK-SNVBAGLBSA-N 309.163 2.350 30 40 DEEB CC(C)c1nnc2n1CCN(C(=O)C1(C#N)CCCCC1)C2 71864924 IUGJBQPKUKACPX-UHFFFAOYSA-N 301.394 2.218 30 40 DEEB C=CCO[C@@H]1CN(C(=O)COc2ccccc2)[C@@H]2CCCO[C@H]12 96042368 PSBOFCVSPOWDPE-NUJGCVRESA-N 317.385 2.026 30 40 DEEB O=S(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F 97957399 NBRBXBPASVPTCI-UHFFFAOYSA-N 310.162 2.399 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C(/C)NCCC2=CCCCC2)C1=O 101064641 FKJCVQBUBXZRTH-WYMLVPIESA-N 317.389 2.005 30 40 DEEB Cc1cc(F)c(S(=O)(=O)/N=C(\O)c2ccncc2)cc1F 79109692 HCKAERHRKKWEOS-UHFFFAOYSA-N 312.297 2.362 30 40 DEEB N#CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 991106 DWOMXXTZNOROBF-FOIPXRHGSA-N 314.344 2.402 30 40 DEEB C[C@@]1(C(=O)NCCNc2ccc(C#N)cn2)CC1(Cl)Cl 24985289 JHVHIBGJYYVLDH-LBPRGKRZSA-N 313.188 2.065 30 40 DEEB N#Cc1nc(CF)oc1N1CCN(c2ccccc2F)CC1 35681899 UUMYIWYQJACNCR-UHFFFAOYSA-N 304.300 2.481 30 40 DEEB CN1/C(=C\C(=O)CN2CCOCC2)C(C)(C)c2ccccc21 18096504 XVDCZLRTQUTLOU-ATVHPVEESA-N 300.402 2.199 30 40 DEEB C=CCn1c(C)nnc1SCC(=O)Nc1sccc1C#N 6909467 AEHSWSYBVPNYHP-UHFFFAOYSA-N 319.415 2.437 30 40 DEEB C[C@@H]1c2cccn2CCN1S(=O)(=O)c1ccc(C#N)cc1 7214555 KPFYMXCYGUXJOA-GFCCVEGCSA-N 301.371 2.125 30 40 DEEB Cn1ccnc1SCC(=O)N(CCC#N)Cc1ccco1 8068130 OJPLZRMRXBFAMX-UHFFFAOYSA-N 304.375 2.048 30 40 DEEB CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409406173 QBQBERNQKOEHGX-DARAHFNDSA-N 310.353 2.226 30 40 DEEB CCO[C@H]1C[C@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C 71915824 IUISRNHKZROHKP-GJZGRUSLSA-N 322.430 2.181 30 40 DEEB N#Cc1ccc(F)c(CNC(=O)N[C@H](CO)c2ccccc2)c1 74808825 PRLBVBCCGLWEFO-MRXNPFEDSA-N 313.332 2.230 30 40 DEEB N#CCCN1CCN(C(=O)c2ccccc2Br)CC1 72434090 QTGIJDQWVKHHQA-UHFFFAOYSA-N 322.206 2.121 30 40 DEEB CCC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1C 97097285 PLVPKMTXNTWYRT-AWEZNQCLSA-N 320.414 2.389 30 40 DEEB Cc1ccc(-c2n[nH]c(=O)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1 1650116 VWEUESNEPMAXPJ-LICLKQGHSA-N 323.312 2.337 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)CCCOc1ccccc1 30426897 ZKUBGQQZRZNPFW-SFHVURJKSA-N 317.433 2.442 30 40 DEEB N#Cc1ccc(C(=O)NCC(=O)N(Cc2ccco2)C2CC2)cc1 69565708 JYCGYABKHRTVNC-UHFFFAOYSA-N 323.352 2.072 30 40 DEEB O=C(ON1C(=O)CCC1=O)C1c2ccccc2Cc2ccccc21 100362727 SOYIHGHWGIKHIJ-UHFFFAOYSA-N 321.332 2.330 30 40 DEEB COC(=O)N(C)CC(=O)Nc1cccc(OCCCC#N)c1 55570267 WWGOTYXDGBOYKH-UHFFFAOYSA-N 305.334 2.006 30 40 DEEB COC(=O)c1ccccc1NC(=O)CO/N=C/c1ccccc1 2072735 RDQWBPDAQUDAKK-WOJGMQOQSA-N 312.325 2.462 30 40 DEEB N#Cc1cccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1 3509142 DGBBURWRDAYXFC-UHFFFAOYSA-N 320.304 2.011 30 40 DEEB N#Cc1ccccc1CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 3598314 OHFVIRIJWYPPMW-UHFFFAOYSA-N 307.265 2.263 30 40 DEEB CCOc1cc(C#N)ccc1OCn1nnc2ccccc2c1=O 16670497 SWRWJLFORUFZTD-UHFFFAOYSA-N 322.324 2.098 30 40 DEEB CN(C)c1ncnc2c1CN(Cc1cc(C#N)ccc1F)CC2 97202555 MVESTSNJJXQCGM-UHFFFAOYSA-N 311.364 2.112 30 40 DEEB CC(C)CO[C@H]1CCN(C(=O)NCC#Cc2ccccc2)C1 95413101 ZQMKHKJGLQZATE-KRWDZBQOSA-N 300.402 2.495 30 40 DEEB COC(=O)[C@@H](c1cccc(C#N)c1)N1CCC[C@H](c2ncc[nH]2)C1 95964362 VMEJVALDIXOOLE-JKSUJKDBSA-N 324.384 2.375 30 40 DEEB C#Cc1cccc(N(C)C(=O)CNC(=O)c2cccc(OC)c2)c1 97238600 AOTZZPDNYHTRPK-UHFFFAOYSA-N 322.364 2.069 30 40 DEEB C=C(Cn1cnc2sc(C(=O)OCC)c(C)c2c1=O)OC 97105235 HQUBUPXOOQLALV-UHFFFAOYSA-N 308.359 2.103 30 40 DEEB C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2 13142653 NAOJAMCZYWWRQG-WJDWOHSUSA-N 318.354 2.118 30 40 DEEB C=C1[C@H]([C@@H]2C[C@@H](O)C(=O)O2)[C@@H]2[C@H](CO)[C@@]1(C)CC[C@@H]2C(C)C 39559905 PTGFDIFCKGMAJK-BCHHIPDFSA-N 308.418 2.146 30 40 DEEB biogenic C[C@@H](CC#N)N(C)CCCOc1cccc(S(C)(=O)=O)c1 57909545 LEQPKEZOULVXRO-ZDUSSCGKSA-N 310.419 2.093 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(F)cc2)C1=O 5902746 HNRWLNCDCIGMLG-OUKQBFOZSA-N 317.320 2.166 30 40 DEEB C=CCNC(=O)Nc1ccc(C(=O)N2CCSCC2)cc1C 71853976 BPOFGZVNQODAAD-UHFFFAOYSA-N 319.430 2.492 30 40 DEEB C[C@@H](CCOc1ccccc1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 72700688 LZBMDYXUQRAWPB-NSHDSACASA-N 309.329 2.197 30 40 DEEB N#Cc1ccc(N2CCCN(C(N)=O)CC2)cc1C(F)(F)F 75138977 UIIVRIAWKRAMKP-UHFFFAOYSA-N 312.295 2.168 30 40 DEEB C=CC[C@@H](C)NC(=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 188043516 QUVQHIHAFXMZEH-GRYCIOLGSA-N 300.374 2.415 30 40 DEEB C=C(Br)CN1CCC2(CC1)[C@H](O)C[C@H]2OCC 96421793 BHVMXQLFSRAWKK-VXGBXAGGSA-N 304.228 2.147 30 40 DEEB C#CCNC(=O)C1CCN(c2nc3ccccc3n2CC)CC1 12116385 FFWNIRFOUIBUKW-UHFFFAOYSA-N 310.401 2.022 30 40 DEEB Oc1ccccc1/C=N/N1CCN(/N=C/c2ccccc2O)CC1 1700682 FPVMZPHZIIERDP-IWGRKNQJSA-N 324.384 2.083 30 40 DEEB COC[C@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CCCC1)C2 1565548337 XRGLOSJEGDPJNO-RHSMWYFYSA-N 306.406 2.114 30 40 DEEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)C3CC(F)(F)C3)[C@@H]2C1 1565553588 FIGVUJWXZVNPBW-IACUBPJLSA-N 315.360 2.240 30 40 DEEB CN(C)C(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 40468498 OGPHKXUHCSKLDG-SFHVURJKSA-N 321.380 2.414 30 40 DEEB C[C@H]1C[C@H](C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1 69741545 HSECFIWYSWNCDP-KBPBESRZSA-N 323.396 2.378 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl 69508271 VXYFGJZWJBPIIN-OAHLLOKOSA-N 309.797 2.299 30 40 DEEB CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1ccccc1 39379139 PBRHQBUJETWYAR-CQSZACIVSA-N 301.342 2.397 30 40 DEEB COc1cc(C#N)ccc1CN1CCOC[C@@H]1c1cccn1C 131665868 YMYVFJJYTZINTN-QGZVFWFLSA-N 311.385 2.479 30 40 DEEB COC(=O)c1cnc(N[C@H]2CCCC[C@@H]2C#N)c([N+](=O)[O-])c1 585141503 APTQRJMDHGDWNV-KOLCDFICSA-N 304.306 2.271 30 40 DEEB CC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1F 69843019 LRANUEQGVZQECQ-INIZCTEOSA-N 306.337 2.462 30 40 DEEB O=C(ONC(=O)c1csnn1)c1cc(Cl)cc(Cl)c1 1387638 QFIBDDUCBVJUBE-UHFFFAOYSA-N 318.141 2.347 30 40 DEEB N#Cc1cccnc1NC[C@@H]1CN(Cc2ccccc2)CCO1 58341192 OGPOBMOSJYWXAU-QGZVFWFLSA-N 308.385 2.266 30 40 DEEB CN(C(=O)CN1C(=O)CSc2ccccc21)C1(C#N)CCC1 58431546 ZWPREKJOFLOZHS-UHFFFAOYSA-N 315.398 2.030 30 40 DEEB CCN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1cccc(F)c1 11434865 KHLPAKPRXJBJCF-QGZVFWFLSA-N 303.381 2.456 30 40 DEEB N#Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1 4167959 MYTGOBKLWQXZFG-UHFFFAOYSA-N 314.366 2.112 30 40 DEEB CC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cccc(C#N)c1 5937136 LCFSHLIHJVQBCP-SFHVURJKSA-N 322.364 2.254 30 40 DEEB Cc1nn(Cc2noc(-c3ccc(Cl)cc3)n2)c(N)c1C#N 89520865 ZMNFRMFNXRZOPA-UHFFFAOYSA-N 314.736 2.397 30 40 DEEB Cc1ncn(-c2ccc(C#N)cc2I)n1 2362803524 ILDOIGNBMWQUGM-UHFFFAOYSA-N 310.098 2.052 30 40 DEEB COc1cc(/C=N/n2c(C)n[nH]c2=S)c([N+](=O)[O-])cc1OC 45926704 ORCDBIREYJNSPM-AWNIVKPZSA-N 323.334 2.057 30 40 DEEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccco4)C3)C2)n1 96047651 ZNVAFLWTLLYMGJ-YJBOKZPZSA-N 324.384 2.392 30 40 DEEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+]12CCN(CC1)CC2 13509723 ZJMONDWELKSROR-IKGGRYGDSA-N 309.474 2.136 30 40 DEEB Cc1cc(NC(=O)C(=O)[C@@H](C#N)c2cccc(Cl)c2)no1 1613696 GGZXVSKVRXMKKR-NSHDSACASA-N 303.705 2.451 30 40 DEEB COc1cccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)c1 103503515 WCMHCDPRDWWVQC-INIZCTEOSA-N 308.337 2.334 30 40 DEEB N#C[C@H]1C2[C@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C41Br 100716982 VXIBBDPFXBILQQ-BXWQZDECSA-N 300.981 2.159 30 40 DEEB O=C(/C=C/c1csnn1)c1ccc(N2CCOCC2)c(F)c1 44025678 SQXAILSCQBVTHQ-DUXPYHPUSA-N 319.361 2.410 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)c1cnn(C)c1-n1c(C)ccc1C 65591982 FFWUQUQTMKWCOZ-LBPRGKRZSA-N 313.405 2.449 30 40 DEEB C=CCN(C(=O)COc1ccc(C(N)=O)cc1)c1ccccc1 14199747 BZXNEPRLMMQCBL-UHFFFAOYSA-N 310.353 2.384 30 40 DEEB C=C(Br)CN1C(=O)N[C@@](C)(c2cccs2)C1=O 69657684 RCDGZWXKMYEIFV-NSHDSACASA-N 315.192 2.424 30 40 DEEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(Cl)c1 408719697 PEQGMFDIDGVSDH-WUVNQNKHSA-N 300.745 2.481 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2nc(C)cs2)cc1 74921619 GNMVLWCIXNGVLE-UHFFFAOYSA-N 311.388 2.475 30 40 DEEB N#CCc1c(C#N)c(N)nc(N2CCc3ccccc32)c1C#N 25437025 WMXZMDALZVQNQC-UHFFFAOYSA-N 300.325 2.167 30 40 DEEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1O 409123946 JGORNPKVXGLDAN-UKTHLTGXSA-N 314.341 2.208 30 40 DEEB Cc1nc(NC(=O)CNC(=O)c2ccc(C#N)cc2)sc1C 69569470 GREGGZGYOJYOAL-UHFFFAOYSA-N 314.370 2.000 30 40 DEEB CCOc1cc(/C=N/N=C(/N)S)cc(Br)c1O 6078176 FFLKJGTXAKFCKG-WLRTZDKTSA-N 318.196 2.132 30 40 DEEB CN1CCCC[C@H]1CN1CCN(c2ccc(C#N)cc2F)CC1 69663675 KSKVCGGOCQBLNZ-INIZCTEOSA-N 316.424 2.304 30 40 DEEB N#CC1(NC(=O)CN2CCC[C@@H](C(F)(F)F)C2)CCCC1 23992418 JPTSAIVIDDDHOY-LLVKDONJSA-N 303.328 2.213 30 40 DEEB C#CCN1CCC(C(=O)N[C@@H](C)COc2cccc(C)c2)CC1 58290820 ZWNUIMRJUNDOHG-INIZCTEOSA-N 314.429 2.224 30 40 DEEB C=CCN(C(=O)COc1ccccc1C(N)=O)c1ccccc1 7152770 UACAMQBKIFXGCE-UHFFFAOYSA-N 310.353 2.384 30 40 DEEB CCN1CCN(C(=O)[C@H](C)Sc2ccccc2C#N)CC1 71922101 RMMWNMRUDTVTSB-ZDUSSCGKSA-N 303.431 2.203 30 40 DEEB CC1=C(NN=C2C(=O)CCC2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C 1554503634 XZABMQPFNBPYDM-MEBBXXQBSA-N 310.353 2.141 30 40 DEEB CNC(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1 76764959 SWLIYDOXUKFIKX-CYBMUJFWSA-N 318.336 2.413 30 40 DEEB C#CCNC(=O)COC(=O)CCSc1ccc(Cl)cc1 27122161 AEWPNELOSRSAGO-UHFFFAOYSA-N 311.790 2.115 30 40 DEEB CN(C)CCCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 9184126 MVFGJZQWWXOYBK-UHFFFAOYSA-N 320.462 2.474 30 40 DEEB CCCN1CCC(NC(=O)Nc2cc(C)n(CCC#N)n2)CC1 95454837 XWNDNEFWGVGVBX-UHFFFAOYSA-N 318.425 2.101 30 40 DEEB CS(=O)(=O)CCNc1c(C#N)cnc2ccc(Cl)cc12 78654823 MLUUCNIVELGOBV-UHFFFAOYSA-N 309.778 2.216 30 40 DEEB O=C(NO)c1cn(-c2c3ccccc3nc3ccccc23)nn1 218798074 BKCHIYDMTMWHDA-UHFFFAOYSA-N 305.297 2.088 30 40 DEEB N#Cc1ccc(N2CCC(CN3CCOCC3)CC2)c(F)c1 96453517 DHTNMUNRDQLRLA-UHFFFAOYSA-N 303.381 2.246 30 40 DEEB C/N=C1\S/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)N1C 3262658 KWEIPGFHVUEKPW-ZPRJNFSGSA-N 322.386 2.244 30 40 DEEB N=C(N)c1ccc(/N=C(\S)Nc2ccc(C(=N)N)cc2)cc1 5933193 IUFGJBJVAOZKBL-UHFFFAOYSA-N 312.402 2.284 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 3443054 VDRMNEWUKUJRKY-UHFFFAOYSA-N 302.311 2.088 30 40 DEEB O=C(NCC#Cc1ccccc1)NCc1ccc2c(c1)OCO2 32802835 MCUSZQFYLQGEOA-UHFFFAOYSA-N 308.337 2.266 30 40 DEEB CC(C)C(=O)Nc1ccc(C/N=C(/N)NCC(F)(F)F)cc1 72270952 LWWZIQMRUPUYTL-UHFFFAOYSA-N 316.327 2.248 30 40 DEEB N/C(=N/OCC(=O)N1CCCCCC1)c1ccc(Cl)cc1 48250043 MRQWTSYELNRYRQ-UHFFFAOYSA-N 309.797 2.380 30 40 DEEB Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2C)n1 18037744 ZUYRXTXLPACQRM-VCHYOVAHSA-N 322.372 2.327 30 40 DEEB CC(C)(C)SCCNC(=O)C(=O)Nc1cccc(C#N)c1 65595875 DDSNNJYLARAGNK-UHFFFAOYSA-N 305.403 2.145 30 40 DEEB Cc1nnc([C@@H](C)N2CC[C@H](CNc3ccc(C#N)cn3)C2)o1 69373960 HHHWMYWHVLHECF-BXUZGUMPSA-N 312.377 2.140 30 40 DEEB C=C(C)CN1CCN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CC1 36741138 VJLRTDLOPBYOGJ-INIZCTEOSA-N 320.820 2.364 30 40 DEEB COc1cc(C(C)=O)ccc1OCC(=O)N[C@](C)(C#N)C(C)C 7200856 OBKXYHJANQEEIJ-QGZVFWFLSA-N 318.373 2.331 30 40 DEEB Cc1onc(CC(=O)N2CCC(Cc3cccnc3)CC2)c1C#N 332259303 GAKMMNCKWYXMRL-UHFFFAOYSA-N 324.384 2.274 30 40 DEEB CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]1C#N 252515214 HWTSBABURSBTHM-HBNTYKKESA-N 300.177 2.099 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)cc1 71834 GMMHANXVXWEFGR-SFQUDFHCSA-N 317.414 2.373 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1 100254874 HGUICGRCMLBSGF-OLZOCXBDSA-N 318.308 2.332 30 40 DEEB C#Cc1cccc(NC(=O)C(=O)NCCCc2ccc(O)cc2)c1 76018340 GUWOLISJKQDZIJ-UHFFFAOYSA-N 322.364 2.061 30 40 DEEB CCc1c(C(=O)OC)nn(-c2ccc(Cl)cc2)c(=O)c1C#N 480026 KGZWNRDJACPGBL-UHFFFAOYSA-N 317.732 2.107 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1cnc(-c2ccc(C)cc2C)s1 103718661 FYEKSJSRODUJHR-LBPRGKRZSA-N 313.382 2.495 30 40 DEEB C=CCN(CC(=O)Nc1ccccc1C(N)=O)Cc1ccccc1 58158663 IEKRMCPUBOKVQQ-UHFFFAOYSA-N 323.396 2.412 30 40 DEEB COc1ccccc1CN/C(N)=N/C[C@@H](O)C1CCCCC1 69654592 HPHRKHXAELQISE-OAHLLOKOSA-N 305.422 2.041 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)c1nc2c3cn[nH]c3ncn2n1 8534059 PTZXSLNSUOVJEE-VIFPVBQESA-N 305.301 2.012 30 40 DEEB C=C(Br)CNC(=O)c1cc([N+](=O)[O-])ccc1OC 68952336 ICTXMEAPEJQZJV-UHFFFAOYSA-N 315.123 2.242 30 40 DEEB N#CCCN(Cc1ccccn1)C(=O)c1ccc2c(c1)OCCO2 71799969 TYRKVIWSVFQFGW-UHFFFAOYSA-N 323.352 2.409 30 40 DEEB CCO[C@@H]1CCCN(C(=O)[C@@H](C)Oc2cccc(C#N)c2)C1 71825649 LSQACTAERSNRNL-CZUORRHYSA-N 302.374 2.353 30 40 DEEB CCNC(=S)NNc1oc(-c2ccc(C)cc2)nc1C#N 72238737 QTNUTVJWNSWNJH-UHFFFAOYSA-N 301.375 2.333 30 40 DEEB N#Cc1ccc(N2CC[C@@H](OCCN3CCCCC3)C2)nc1 96483076 GXQYSPYYBGHQFY-MRXNPFEDSA-N 300.406 2.034 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(O)cc2)CC1 5895832 DIHKMQREJQUAJD-UHFFFAOYSA-N 324.340 2.499 30 40 DEEB C=CCN1C[C@H](C(=O)Nc2ccc3c(C)cc(C)nc3n2)CC1=O 12223028 BSSYVQKJWILPGH-CYBMUJFWSA-N 324.384 2.220 30 40 DEEB C=CCN1C(=O)/C(=C\c2ccccc2Cl)C(=O)NC1=S 15012424 OYKZESVIFMDMSC-NTMALXAHSA-N 306.774 2.153 30 40 DEEB Cc1sc(-c2ccco2)nc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 26266987 SZRFZSAOEGUQLE-UHFFFAOYSA-N 324.325 2.430 30 40 DEEB CCN(CC)CCNC1=C(Cl)C(=O)c2ccccc2C1=O 100244757 ZRJOCFUFHFVZKH-UHFFFAOYSA-N 306.793 2.447 30 40 DEEB C#CCOc1ccc(CCNC(=O)NCc2cccnc2)cc1 65621508 USVPTZFWDDYTKY-UHFFFAOYSA-N 309.369 2.136 30 40 DEEB N#Cc1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 16093711 KCOMDQBOCDYFKD-UHFFFAOYSA-N 304.283 2.234 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCCC1 9953542 DBKAMCVXWVJPQE-UHFFFAOYSA-N 301.390 2.245 30 40 DEEB CCOC(=O)/C(O)=N/c1nnc(-c2ccc(OC)cc2)s1 33948526 TZMDRNGJEBVYBE-UHFFFAOYSA-N 307.331 2.365 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(C)(=O)=O 218364323 NPJOAFDOJFGHMT-HZSPNIEDSA-N 313.806 2.397 30 40 DEEB N#Cc1ccc2c(c1)CN(C(=O)c1ccno1)[C@H]2c1cnco1 96086972 BPJTURALEDZKOK-OAHLLOKOSA-N 306.281 2.280 30 40 DEEB CCOC(=O)/C(Br)=C/C#CCO[C@@H]1CCCCO1 91252168 DCUOLTWSYZMYPQ-RDQDRAATSA-N 317.179 2.375 30 40 DEEB C[C@@H]1CN(c2cc(C#N)ccn2)CCN1Cc1ccncc1F 2086921306 JZJLWTYAPTTXCQ-CYBMUJFWSA-N 311.364 2.198 30 40 DEEB C=CCn1c(C)cc(C(=O)CN(C)[C@H](C)C(=O)OCC)c1C 79099615 PPXRESMVYIKXIS-CQSZACIVSA-N 306.406 2.357 30 40 DEEB CCOC(=O)[C@H]1CCCN(/C=C2/Oc3cc(O)ccc3C2=O)C1 103025108 FNYNLGHFMMQRHL-KBVGCWLLSA-N 317.341 2.084 30 40 DEEB COCCNC(=S)N/N=C/c1c(Cl)cccc1Cl 3278766 PMTAOUQUZSRETE-VIZOYTHASA-N 306.218 2.438 30 40 DEEB COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCCC1 26463529 VXXFMLJXLHMFGB-UHFFFAOYSA-N 318.421 2.047 30 40 DEEB CN(CC(=O)OC(C)(C)C)C(=O)/C=C/c1cccc(C#N)c1 58433718 BUQNDUVUKNNJKL-CMDGGOBGSA-N 300.358 2.372 30 40 DEEB O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1cccc(Cl)c1 26257911 MDNRNNFVRMZOJH-MRVPVSSYSA-N 305.725 2.099 30 40 DEEB CCOc1ccc(S(=O)(=O)/N=C(\O)c2c(C)noc2C)cc1 48451872 BRWNYXWCDPDJNI-UHFFFAOYSA-N 324.358 2.384 30 40 DEEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc(Br)cc1 408732509 WADVBKJJLSOJKG-GFCCVEGCSA-N 324.178 2.252 30 40 DEEB COC(=O)c1ccc(C(=O)N[C@@H](C#N)c2ccccc2F)nc1 71889054 VRVQCEXUYCNKLG-AWEZNQCLSA-N 313.288 2.002 30 40 DEEB C=C(Cl)COC(=O)CCn1cc(Br)ccc1=O 61493403 NNHQVVUHXDWVFZ-UHFFFAOYSA-N 320.570 2.297 30 40 DEEB N#Cc1cc(F)ccc1N1CCN(C(=O)c2ccncc2)CC1 94132880 JBDULNRJNAENNI-UHFFFAOYSA-N 310.332 2.055 30 40 DEEB CCN(C/C(O)=N/C(C)C)Cc1ncnn1-c1ccccc1 330031592 AQEWVPTXNHDQDQ-UHFFFAOYSA-N 301.394 2.454 30 40 DEEB CC[C@@H]1CN(CCS(=O)(=O)c2ccc(C#N)cc2)CCS1 96448417 YWIXYMBKQPLESB-CQSZACIVSA-N 324.471 2.159 30 40 DEEB N#CC1(C(=O)NCc2ccc(N3CCOCC3)cc2)CCCC1 56199108 OKRPJCFNGPCWPI-UHFFFAOYSA-N 313.401 2.223 30 40 DEEB C[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)N1CCCC[C@H]1C 32440976 STQGUWGLXYGXJY-KGLIPLIRSA-N 321.446 2.099 30 40 DEEB N#C/C(=N\Nc1ccccc1[N+](=O)[O-])C(=N)N1CCCCC1 4482205 PVLVDXARLIFVPR-SHOYQAJCSA-N 300.322 2.349 30 40 DEEB CCOC(=O)/C(=N/Nc1ccc(Br)cc1)C(C)=O 162365 KENOUHIFJHVJQI-RVDMUPIBSA-N 313.151 2.369 30 40 DEEB CCc1ccc(C(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)cc1 28922397 JHKVGRBUFHLYLL-QGZVFWFLSA-N 324.428 2.450 30 40 DEEB Cc1ccc(-c2nc(S[C@@H](C)C(=O)O)[nH]c(=O)c2C#N)cc1 4226869 OCHFHDDANFLLGX-VIFPVBQESA-N 315.354 2.182 30 40 DEEB C#CCN1CCC(C(=O)NC2(c3nccs3)CCCC2)CC1 72286461 NTYGFFJMELEPBH-UHFFFAOYSA-N 317.458 2.374 30 40 DEEB N#CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 16481104 CTMYZUVBGOZXLS-KGLIPLIRSA-N 300.314 2.194 30 40 DEEB Cc1oc(NC(=O)CN[C@@H](C)[C@H](C)n2cccn2)c(C#N)c1C 84061179 HPUGSLZKSIMFJI-RYUDHWBXSA-N 315.377 2.142 30 40 DEEB CCc1cc(NS(=O)(=O)c2cccc(C#N)c2)nc(C)n1 97137642 QJYFDWKWGKQHDB-UHFFFAOYSA-N 302.359 2.020 30 40 DEEB C#CCN1CCN(C[C@H]2CO[C@H](c3ccc(Cl)cc3)O2)CC1 95992677 QDRYXSBMYYDPNT-IRXDYDNUSA-N 320.820 2.005 30 40 DEEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(N)=S)o1 408959826 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30 40 DEEB C#CCNC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1 17797406 ANQLFPMXJNQVHJ-UHFFFAOYSA-N 314.341 2.242 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@@H](C)CC1(C)C 48275159 SASATIREXPCPCK-JTQLQIEISA-N 301.390 2.195 30 40 DEEB N#Cc1c(COc2ccc(-n3cnnn3)cc2)cn2ccccc12 58405823 VLPSRIIQZJENOH-UHFFFAOYSA-N 316.324 2.366 30 40 DEEB CC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)C(=O)OC 69415380 MSBNRGQQYKTCNX-YWPYICTPSA-N 318.373 2.029 30 40 DEEB O=C(/C=C/c1csnn1)c1c(F)cccc1N1CCOCC1 71921873 XBTKEXFLIPSXQL-SNAWJCMRSA-N 319.361 2.410 30 40 DEEB CO/N=C(/C(=O)N1CCc2ccc(OC)cc2C1)c1ccco1 72301644 UZJJLEXHLIFKTA-FBMGVBCBSA-N 314.341 2.224 30 40 DEEB C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225701671 HTGCGWPHBMONBZ-UHFFFAOYSA-N 312.416 2.108 30 40 DEEB C=CCOC[C@@H]1CN(C(=O)c2ccsc2)Cc2nccn2C1 96187839 JOJRPYADZBGRCG-ZDUSSCGKSA-N 317.414 2.419 30 40 DEEB N#Cc1ccccc1OCCN1CCN(Cc2ccccn2)CC1 71821731 ZNDXQCNVCXDAIA-UHFFFAOYSA-N 322.412 2.150 30 40 DEEB C=CCN(CC=C)C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9286880 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CC/N=C(/NCCCOC(C)C)NCCCn1nc(C)cc1C 89914188 YFEZXVCSIJNBOZ-UHFFFAOYSA-N 323.485 2.260 30 40 DEEB C[C@@]1(CNC(=O)NCc2cccc(C#N)c2)CCCC[C@H]1O 89919316 CFLLEAQJDCKDHG-WBVHZDCISA-N 301.390 2.299 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@@H]1[C@@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C 245239079 FCXQCEKYWCDHND-NOVWEMISSA-N 311.490 2.381 30 40 DEEB N#CC1(NC(=O)CCNC(=O)c2ccc3ccccc3c2)CC1 76093609 VZINLYHIFBYEFN-UHFFFAOYSA-N 307.353 2.132 30 40 DEEB CC/N=C(/NCCN1CCC(OC)CC1)NC[C@H]1CC=CCC1 97021579 BZEBVYCDLRDYKC-INIZCTEOSA-N 322.497 2.009 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C\[C@H](OC(C)=O)[C@@H]12 5132479 JJMLQAVFDJXJAL-CLSZKXMRSA-N 306.358 2.304 30 40 DEEB O=[N+]([O-])c1ccccc1N/N=C1\C(O)=NN=C1C(F)(F)F 16450249 FJWJMENJBSQVNO-UHFFFAOYSA-N 301.184 2.251 30 40 DEEB O=C1CN(c2cccc(Cl)c2)C(=O)CN1/N=C/c1ccco1 1611020 QSIBDXIHCBDQEJ-CAOOACKPSA-N 317.732 2.142 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)NC3CC3)C2)c1 51230851 SCRBUDZJARGMDV-CYBMUJFWSA-N 312.373 2.081 30 40 DEEB N#C[C@H](C(=O)Nc1ncccn1)C(=O)c1ccc(Cl)cc1 101878761 QMCNUILTKOLHBA-NSHDSACASA-N 300.705 2.091 30 40 DEEB N#Cc1c(F)cccc1NCCNc1cc(Cl)nc(N)n1 52312707 CQCZHDARXVARCN-UHFFFAOYSA-N 306.732 2.247 30 40 DEEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](S)[C@@H]1S 4775633 RFGCYUQJOGDEIA-KYTCRMMBSA-N 314.428 2.069 30 40 DEEB C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 104334867 NFYYATWFXNPTRM-LPRRYMQYSA-N 322.408 2.028 30 40 DEEB CC[C@H](C)[C@H](NC(=O)[C@H](C)Oc1ccccc1C#N)C(=O)OC 106623719 MSBNRGQQYKTCNX-HUBLWGQQSA-N 318.373 2.029 30 40 DEEB COC(=O)C(=NNc1ccc(SC(F)F)cc1)C(=O)OC 105252205 XIZAMWKBOXBLFN-UHFFFAOYSA-N 318.301 2.115 30 40 DEEB CC(C)(C)n1nccc1NS(=O)(=O)c1cccc(C#N)c1 97164899 RXBIRCJWRZJFLA-UHFFFAOYSA-N 304.375 2.311 30 40 DEEB C=CCN(C(=O)C1=C(Cl)CCCC1)[C@@H]1CCS(=O)(=O)C1 96412016 YFKZJKGKXWYRLD-LLVKDONJSA-N 317.838 2.255 30 40 DEEB CCCN(C)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1 101186675 ZKAZCRJCFRRIDY-MRXNPFEDSA-N 313.401 2.478 30 40 DEEB Cc1cc(CN2CCN(Cc3cc(C#N)ccc3F)CC2)on1 25437326 OMEPMJUNZQVNEX-UHFFFAOYSA-N 314.364 2.312 30 40 DEEB CCc1cnc(OC2CCN(c3ncccc3C#N)CC2)nc1 1776002037 ZWGUNZRECHYYRZ-UHFFFAOYSA-N 309.373 2.353 30 40 DEEB C=C1C(=O)O[C@@H]2CC(C)=C(CCCOC(C)=O)[C@@H](C)[C@@H](O)[C@H]12 4098128 QKVABRCMWRXFAF-HMTTWLPMSA-N 308.374 2.145 30 40 DEEB in-vitro Cc1cnc(OC2CCN(C(=O)c3cccc(C#N)c3)CC2)nc1 594383605 NWLIBPOBZJTUMD-UHFFFAOYSA-N 322.368 2.340 30 40 DEEB Oc1cccc(/C=N\Nc2cnnc(O)c2Br)c1 31833882 RKBWVESOVQBUFI-ACAGNQJTSA-N 309.123 2.096 30 40 DEEB O=c1[nH]c2ccc(/N=C\c3ccc(N4CCOCC4)cc3)cc2[nH]1 18175989 YCVGBDGKXYZIGU-UNOMPAQXSA-N 322.368 2.443 30 40 DEEB COc1ccccc1[C@H](C#N)NC(=O)c1cccc2c1OCCO2 78727170 NVCVJNRFLTUYJL-AWEZNQCLSA-N 324.336 2.461 30 40 DEEB COC[C@@](C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1 79110743 MMHOPIQVZKPKEX-LQYUOIDQSA-N 307.419 2.499 30 40 DEEB CCOc1ccccc1C(=O)N1CCN([C@H](C)CC#N)CC1 53610454 JCXZJLIUOCXUFB-CQSZACIVSA-N 301.390 2.145 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)Cc2noc(C(C)C)n2)c1 53611155 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95466273 RTZVPNVILNCUTD-UHFFFAOYSA-N 314.729 2.183 30 40 DEEB O=C1CN(/N=C/c2ccc(-c3ccccc3Cl)o2)C(=O)N1 408977910 ZEXSCZLESFCCRM-FRKPEAEDSA-N 303.705 2.486 30 40 DEEB C=CCn1nc(C)c(CCC(=O)N2C[C@H](C)O[C@H](C)C2)c1C 72242980 YAVQFMLHEMFTQV-BETUJISGSA-N 305.422 2.254 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCc2ccccn2)cc1Cl 40527988 QRLMBQLHHBVUQC-UHFFFAOYSA-N 321.789 2.128 30 40 DEEB C=CCNc1ncc(C(=O)NC[C@@H](C)Cn2cccn2)s1 79110285 YJYTZKVPJJGLSJ-LLVKDONJSA-N 305.407 2.004 30 40 DEEB CCc1nn(Cc2csc([N+](=O)[O-])c2)c(=O)c(C#N)c1CC 71893989 WCVYEIWUSKYUNH-UHFFFAOYSA-N 318.358 2.258 30 40 DEEB O=S(=O)(/N=C(\O)[C@H]1CSCCS1)c1ccccc1 95455054 URQHKKAXTFEOPS-SNVBAGLBSA-N 303.430 2.180 30 40 DEEB COc1ccccc1C[C@@H](C)CC(=O)N[C@@H](C#N)[C@@H]1CCOC1 78656142 WTDBSYWHBGPWSW-BMFZPTHFSA-N 316.401 2.309 30 40 DEEB C=CCNC(=O)c1ccc(NCCc2c(C)noc2C)nc1 79031219 RPAPTEDDLOCYGB-UHFFFAOYSA-N 300.362 2.257 30 40 DEEB N#Cc1cccc(CN2CCn3cc(CN4CCCC4)nc3C2)c1 96197218 VICDXVUGPNVALL-UHFFFAOYSA-N 321.428 2.366 30 40 DEEB C[C@@H](CC#N)N(C)C(=O)Nc1cc(F)cc(N2CCOCC2)c1 96461426 KVOFVLNXYUFTDR-LBPRGKRZSA-N 320.368 2.428 30 40 DEEB COP(=O)(OC)/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 5374017 DPSPXPQVKFNVGE-BENRWUELSA-N 320.307 2.093 30 40 DEEB N#Cc1ccnc(OCC2CCN(C[C@H]3CCCO3)CC2)c1 1848652483 MWVJKOPIKILELN-MRXNPFEDSA-N 301.390 2.223 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc1 100058667 XPQVEXHNVYPCAX-VCWLJWGQSA-N 317.348 2.089 30 40 DEEB Cc1csc(=O)n1CCC(=O)OCc1ccccc1C#N 7737469 IHOYAXSVEZOIOV-UHFFFAOYSA-N 302.355 2.223 30 40 DEEB COc1cccc(S(=O)(=O)/N=C(\O)CCOC(C)C)c1 58187723 MCDHEXKNEGQXEW-UHFFFAOYSA-N 301.364 2.156 30 40 DEEB N#Cc1cccnc1N1CCC(C(=O)NCc2ccco2)CC1 58283080 FHAPIEFZOCSAIT-UHFFFAOYSA-N 310.357 2.079 30 40 DEEB C=CCN1C(=O)/C(=C/c2c(F)cccc2Cl)C(=O)NC1=S 408966768 QIBDEOKMHSQVSB-VQHVLOKHSA-N 324.764 2.292 30 40 DEEB COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1 5861902 VQXUKOIAVIVBSW-UHFFFAOYSA-N 310.309 2.000 30 40 DEEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1cc(C)on1 15393518 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40 DEEB C=CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 4123369 QHXSCPFDYWRAMB-UHFFFAOYSA-N 323.352 2.261 30 40 DEEB Cc1csc(CCNc2ncnc3c2cnn3CCC#N)n1 97200396 URQCAGWOTKIMQK-UHFFFAOYSA-N 313.390 2.160 30 40 DEEB N/C(=N/C[C@@H]1CCN(CCc2ccccc2)C1)NCC1CCC1 97212331 YJBMVQOSFIYWNH-SFHVURJKSA-N 314.477 2.255 30 40 DEEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc(SC)ccc1[N+](=O)[O-] 31333240 YSHBJGMUFIXCLB-SECBINFHSA-N 324.358 2.164 30 40 DEEB C=CCN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C1CCCC1 102386611 IEOIXWSEQKARQT-GJZGRUSLSA-N 318.417 2.119 30 40 DEEB CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N 385006 FCURTVJPVKIWTP-UHFFFAOYSA-N 306.329 2.471 30 40 DEEB C#CCOc1cccc(COC(=O)C2CCN(C(C)=O)CC2)c1 78612358 ZKWFJMLURSGWMI-UHFFFAOYSA-N 315.369 2.000 30 40 DEEB CCOC(=O)C(=CNc1ccc(F)c(C#N)c1)C(=O)OCC 3138526 XWLVSXGLHNCVAZ-UHFFFAOYSA-N 306.293 2.119 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(N)c([N+](=O)[O-])c1 25100108 XLLFSPPNDMYPEP-UHFFFAOYSA-N 310.313 2.321 30 40 DEEB CC(=O)Cn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCC3 2585232 NDDLUMFDUHAQOO-UHFFFAOYSA-N 305.337 2.204 30 40 DEEB Cc1nccn1[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 69875113 SUXKPNWXPBAHIW-MRXNPFEDSA-N 324.384 2.306 30 40 DEEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1 4306092 AJXRRPSTIFDDMP-UHFFFAOYSA-N 316.321 2.317 30 40 DEEB C#CCCOc1ccc(CN2CC[C@@H](C)S(=O)(=O)CC2)cc1 192046703 YHPJGBSUPIKFHU-OAHLLOKOSA-N 321.442 2.098 30 40 DEEB C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cc(Cl)cc1F 132376513 MOHXBMMPSNUCKL-ZETCQYMHSA-N 315.707 2.317 30 40 DEEB N#CCC[C@@H](C#N)CN1C(=O)C[C@@]2(CCc3ccccc32)C1=O 195556967 HNABWBZRSZPMBJ-SCLBCKFNSA-N 307.353 2.073 30 40 DEEB CC(=O)Nc1ccc(C)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1 55841548 RMGYYLKFAOISSH-QGZVFWFLSA-N 314.389 2.174 30 40 DEEB C[C@H](Oc1cccc(C(=O)O)c1)C(=O)NC1(C#N)CCCCC1 13419040 JWRQEUWBQAWTHH-LBPRGKRZSA-N 316.357 2.495 30 40 DEEB Cc1cc(C)c(C#N)c(N2CCC(NC(=O)C3CCC3)CC2)n1 371518547 YJTUYLUIYQWYJQ-UHFFFAOYSA-N 312.417 2.455 30 40 DEEB Cc1cc(CN2CCN(Cc3ccc(C#N)cc3F)CC2)no1 40023629 NORTUKGFCYUWNI-UHFFFAOYSA-N 314.364 2.312 30 40 DEEB CC/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CC 100572480 NKQUIQVZHWSVQC-UWENYHRYSA-N 323.393 2.494 30 40 DEEB CC[C@H](C#N)NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1 58223714 FAKKZPGPHOTTFI-VXGBXAGGSA-N 305.403 2.019 30 40 DEEB C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 4029616 WPJZKNKEELCKIC-HNNXBMFYSA-N 323.396 2.185 30 40 DEEB biogenic C=CCN1C(=O)/C(=N/Nc2oc(C)nc2C#N)c2ccccc21 15230925 ZVOFJGHVYYOMSE-XMHGGMMESA-N 307.313 2.204 30 40 DEEB O=S(=O)(C[C@@H]1CCCCO1)/N=C(\O)c1ccc(F)c(F)c1 71892471 NMSFFWFNAAOVTJ-JTQLQIEISA-N 319.329 2.168 30 40 DEEB CC/N=C(/NCCc1nc(C)no1)NCc1sccc1C 95964273 IKUJLCAMBAEVOS-UHFFFAOYSA-N 307.423 2.046 30 40 DEEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccoc2)CC1 240122361 VXEDLLQNCYGYAE-JOCQHMNTSA-N 312.329 2.061 30 40 DEEB N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1 3509281 JTTKFGTXJXHSBK-UHFFFAOYSA-N 308.337 2.074 30 40 DEEB C=CCN(CC=C)C[C@@H](O)COCc1ccc(OC)c(OC)c1 40459237 DRLWEPXTURVZHR-MRXNPFEDSA-N 321.417 2.255 30 40 DEEB COc1ccccc1[C@@H](C#N)NC(=O)c1cccc2c1OCCO2 78727168 NVCVJNRFLTUYJL-CQSZACIVSA-N 324.336 2.461 30 40 DEEB N#C[C@H](C(=O)/C(=N\N)[C@H](C#N)c1ccccc1)c1ccccc1 104285214 WPAFLQXYBZWZOR-GMYIXAAGSA-N 302.337 2.485 30 40 DEEB CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1cccc(OC)c1 107037610 NCLXFDLPEGEABE-AKCBPTIMSA-N 308.359 2.121 30 40 DEEB N#CCSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N 22201575 RQFGRKQOCGPBIW-UHFFFAOYSA-N 307.338 2.395 30 40 DEEB N#CCc1ccc(OCC(=O)NC2(C(=O)O)CCCCC2)cc1 71802079 LEMYEHVVDVZNLY-UHFFFAOYSA-N 316.357 2.035 30 40 DEEB COC1=CC[C@@]23C(=O)C=CC(=O)[C@@]2(C1)C(=O)c1ccccc1C3=O 104099271 KVBXFYXRVAOCTA-OALUTQOASA-N 322.316 2.071 30 40 DEEB C=CC/N=C(\N)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 58329412 KLWCSNBUMPLGST-STQMWFEESA-N 320.412 2.030 30 40 DEEB O/C(=N\c1nc(-c2ccccn2)n[nH]1)[C@@H]1Cc2ccccc2O1 58369703 UYSRKFDYCARWLP-ZDUSSCGKSA-N 307.313 2.458 30 40 DEEB C[C@H](O)CN1CCC(CN(C)Cc2ccccc2C#N)CC1 69981739 AMLLOKGQWUAEHJ-HNNXBMFYSA-N 301.434 2.083 30 40 DEEB N/C(Cn1cncn1)=N/OCc1ccc(Cl)cc1Cl 6321071 SRVLRLQTRFYLIH-UHFFFAOYSA-N 300.149 2.074 30 40 DEEB N#Cc1ccc(COC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 5938032 SJMCYSYXECEHOU-MRXNPFEDSA-N 322.320 2.391 30 40 DEEB C=CCNC(=O)C1(NC(=O)c2cc(C3CC3)[nH]n2)CCCCC1 69515275 UIUTZMUZAWDYPH-UHFFFAOYSA-N 316.405 2.022 30 40 DEEB C[C@H]1CN([C@@H](C)CNC(=O)Nc2ccc(C#N)cc2)C[C@@H](C)O1 31663899 KHKGZFCAQZUPGU-MELADBBJSA-N 316.405 2.177 30 40 DEEB N#Cc1ncn(Cc2noc(-c3cccc(Cl)c3)n2)c1C#N 195565535 QYYUQSPXSKMQAH-UHFFFAOYSA-N 310.704 2.378 30 40 DEEB Cc1cc(C)c(S(=O)(=O)ON=C2C=CC(=O)C=C2)c(C)c1 5276987 RYFCMMAMIBPXDL-UHFFFAOYSA-N 305.355 2.368 30 40 DEEB CCOC(=O)C1CCN(/C=C2/Oc3cc(O)ccc3C2=O)CC1 103025096 YSATWALMDDHVLT-XNTDXEJSSA-N 317.341 2.084 30 40 DEEB C=CCOc1cccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)c1 9010300 KVEDDWFVRLPKGP-SREVYHEPSA-N 315.285 2.119 30 40 DEEB Nc1ncnc(N/N=C/c2ccccc2OC(F)F)c1[N+](=O)[O-] 5446905 LJYOMYUSJYFCPG-BLLMUTORSA-N 324.247 2.014 30 40 DEEB C=CCCO[C@@H](C)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 69328389 SHLUSHPGOPUIIK-KGLIPLIRSA-N 314.389 2.426 30 40 DEEB N#Cc1c[nH]c(C(=O)N[C@H]2CCN(C3CCCCCC3)C2)c1 97011604 JPIWTCYQNJQARO-AWEZNQCLSA-N 300.406 2.413 30 40 DEEB CCn1cnnc1CN/C(=N/C)N[C@@H](C)c1ccc(F)c(F)c1 95959599 KWRLTZQPXFAYEP-JTQLQIEISA-N 322.363 2.002 30 40 DEEB O=C(NCC#Cc1ccccc1)N1CC[C@@H](Oc2cccnc2)C1 89821644 WUFMKVMVBFIDNP-GOSISDBHSA-N 321.380 2.296 30 40 DEEB CC1(C)Oc2c(cccc2B2OC(C)(C)C(C)(C)O2)NC1=O 953105870 BAXQHELIBSQYEB-UHFFFAOYSA-N 303.167 2.095 30 40 DEEB COc1cccc(NC(=O)[C@H](C#N)C(=O)c2cc(C3CC3)[nH]n2)c1 103503687 DBJYLUYVAGGQTA-CYBMUJFWSA-N 324.340 2.257 30 40 DEEB Cc1ccccc1C(=O)N[C@@H](C(=O)N(C)C[C@H](C)C#N)C(C)C 58018887 SPXZNEFNUCPRDD-CZUORRHYSA-N 315.417 2.368 30 40 DEEB C/C(=N\N1CCCCC1)c1ccc(S(=O)(=O)N(C)C)cc1 10825994 UQAHOUWVWUJEFT-DTQAZKPQSA-N 309.435 2.147 30 40 DEEB N#CCNC(=O)[C@@H](c1cccc(Br)c1)N1CCCC1 97212720 OCPZJOAZQPUBLA-CYBMUJFWSA-N 322.206 2.226 30 40 DEEB C/N=C(\NCCCCCC(=O)OC)N[C@H]1CC[C@@H](SC)C1 72792109 HFGJEZLLCPXVIA-QWHCGFSZSA-N 315.483 2.169 30 40 DEEB O=C(O)c1ccccc1N/N=C\c1ccc(O)c([N+](=O)[O-])c1 36151947 LUOFKJFIXLBMLT-NVNXTCNLSA-N 301.258 2.445 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)cc1 38377220 VEXUGYTVJLHPRF-TXDZGAJXSA-N 306.387 2.316 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)cc1 225454902 IGVHVWUODMWFCD-HNNXBMFYSA-N 308.341 2.032 30 40 DEEB CC[C@@H](CC#N)NC(=O)Nc1cc(C(=O)N(C)C)ccc1F 97096169 KLPHPQMMYWRTMH-NSHDSACASA-N 306.341 2.341 30 40 DEEB C=CCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O 13611857 PTGULXGDTDHGTM-UHFFFAOYSA-N 324.428 2.129 30 40 DEEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 169617484 AYXVOMORPYSBRU-PUPRCGKHSA-N 323.396 2.284 30 40 DEEB C#CCOc1ccc(NC(=O)N2CC[C@@H](N3CC=CC3)C2)cc1 101355106 CAVMEKMGSSYPEU-MRXNPFEDSA-N 311.385 2.177 30 40 DEEB CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)O 2101813 SQHQOZTTXOHLNA-WLRTZDKTSA-N 318.123 2.119 30 40 DEEB C=C(Cl)CSc1nc2ccccc2c(=O)n1CC(=O)OC 7754073 ZDGYHOQLRQJLMU-UHFFFAOYSA-N 324.789 2.414 30 40 DEEB C#CCN1CCC(C(=O)N[C@H]2CCc3cc(F)ccc32)CC1 70003837 LAZNNQZUEKHGJN-KRWDZBQOSA-N 300.377 2.274 30 40 DEEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(F)cc1F 6946529 CLXWANMWNUMBBE-KECVIQKOSA-N 313.373 2.332 30 40 DEEB N/C(=N/OCC(=O)N1CCCCCC1)c1ccc(F)c(F)c1 84339170 ULLJNVPOXOAFCI-UHFFFAOYSA-N 311.332 2.004 30 40 DEEB COc1cccc([C@@H](O)CNC(=O)c2cccc(CC#N)c2)c1 75610515 PNSMPWYKQBTQHI-KRWDZBQOSA-N 310.353 2.225 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(O)c([N+](=O)[O-])c2)nc1 408750750 RHKHESWMUHBTQH-NSIKDUERSA-N 303.234 2.050 30 40 DEEB C[C@H](/N=C(/O)N1CCC(c2ncc[nH]2)CC1)[C@H]1CCCCO1 329475017 NPYAOPNHKFEYCM-GXTWGEPZSA-N 306.410 2.461 30 40 DEEB CN(C)CC#CCNC(=O)c1ccccc1C(=O)c1ccccc1 75164279 ZATZXAXCFRKCRD-UHFFFAOYSA-N 320.392 2.212 30 40 DEEB C=CCN1CC[C@]2(CN(C(=O)c3cccc(C#N)c3)C[C@H]2C)C1=O 96201693 GFJVFAAGGOWKAA-AUUYWEPGSA-N 323.396 2.055 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@H]1[C@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C 245239080 FCXQCEKYWCDHND-NYCLONFESA-N 311.490 2.381 30 40 DEEB C[C@H](O)CC(C)(C)CNC(=O)NCc1ccc(C#N)cc1F 84636970 MLABPANENXTEPW-NSHDSACASA-N 307.369 2.294 30 40 DEEB Cc1cnc(C)c(OC2CCN(c3ccc(C#N)cn3)CC2)n1 2087122383 XRXCPWQCRXJFJR-UHFFFAOYSA-N 309.373 2.408 30 40 DEEB N#C[C@H]1[C@H](C#N)N2CCCN2[C@H]1c1ccc(Br)cc1 19169364 MHPZYQNZVBZTQQ-IHRRRGAJSA-N 317.190 2.458 30 40 DEEB C#CC[C@H](NC(=O)N(c1ccccc1)c1ccccc1)C(N)=O 96007774 OBIHMJMCFPDYPQ-INIZCTEOSA-N 307.353 2.412 30 40 DEEB Cc1cnn(C[C@@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)c1 71869790 AUZINSXBTOJOET-HNNXBMFYSA-N 309.373 2.071 30 40 DEEB CCN1CCN([C@H](C)CNc2oc(C(C)(C)C)nc2C#N)CC1 72238752 NAJFWYYIYAPOER-CYBMUJFWSA-N 319.453 2.282 30 40 DEEB C=C(Cl)CN1CCO[C@H]([C@H](C)NC(=O)OC(C)(C)C)C1 96473846 SZHKOUQQFILSNG-RYUDHWBXSA-N 304.818 2.353 30 40 DEEB C=CCN(C(=S)Nc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 575421293 OBUAYSJVCSVDMI-AWEZNQCLSA-N 324.471 2.367 30 40 DEEB N#CCN/C=C\C(=O)c1ccc(I)cc1 16400612 WFIHXGXQHBONTJ-ALCCZGGFSA-N 312.110 2.101 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC)cc1 4017144 AEUHHCBVFFNKHP-HNNXBMFYSA-N 316.357 2.442 30 40 DEEB COc1ccc(CNCC(=O)Nc2sccc2C#N)cc1 58123901 QKWXGJUDWPQGJU-UHFFFAOYSA-N 301.371 2.357 30 40 DEEB N#C[C@H](NC(=O)c1csc(-c2ccoc2)n1)[C@H]1CCOC1 95394068 OCVUOZHKYIPWAO-ONGXEEELSA-N 303.343 2.062 30 40 DEEB CC(=O)N[C@@H]1CCCN(c2ccc(Br)cc2C#N)C1 97083800 NZWCYBNAXHADKR-CYBMUJFWSA-N 322.206 2.426 30 40 DEEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(=O)[nH]c1 32900396 GMGFPGWVNIUXJK-UHFFFAOYSA-N 320.270 2.175 30 40 DEEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 218202212 LFPDCPLQBOEOAD-SRVKXCTJSA-N 314.204 2.489 30 40 DEEB O=C(NCC#CCN1CCCCCC1)c1ccc2c(c1)OCO2 75164810 POYQIDOJYGRYJG-UHFFFAOYSA-N 314.385 2.025 30 40 DEEB Cn1cc(Cl)cc1CNC(=O)C#Cc1ccc2c(c1)OCO2 95417052 PMSZWBWPEKBCNE-UHFFFAOYSA-N 316.744 2.075 30 40 DEEB C#CCn1ccc(CN(CC)c2ncc(Br)cn2)n1 278907398 ROFZIHKLVPPVAF-UHFFFAOYSA-N 320.194 2.095 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O 17284234 DORPOGGHTZKYOA-FOWTUZBSSA-N 304.371 2.403 30 40 DEEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccccc2O)c1 2654429 ISFURWGBVPKAKX-MHWRWJLKSA-N 304.371 2.321 30 40 DEEB COC[C@@]12CCCO[C@@H]1CCN(C(=O)C1(C#N)CCCC1)C2 1565548334 XRGLOSJEGDPJNO-PBHICJAKSA-N 306.406 2.114 30 40 DEEB Cn1ncc(/N=C/c2cccc(O)c2)c1C(=O)NCc1ccco1 2797862 SHGCIZUWVMLEHB-GIJQJNRQSA-N 324.340 2.399 30 40 DEEB CCOc1ccc2c(c1)C(=NN=C(N)N)c1cc(OCC)ccc1-2 6351541 XLHPHTJECVKYDS-UHFFFAOYSA-N 324.384 2.490 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2cccn2)C1 69348528 DXAVKPBCTWYVGS-HOCLYGCPSA-N 324.384 2.386 30 40 DEEB N#CCCN(CCC#N)C(=O)c1ccc(N2CCCCC2=O)cc1 58379409 MLBULNXHTAANKO-UHFFFAOYSA-N 324.384 2.473 30 40 DEEB CCOC(=O)N1CCN(C(=O)Nc2cc(C#N)ccc2C)CC1 58453674 TWELKLUYGSOXCH-UHFFFAOYSA-N 316.361 2.173 30 40 DEEB C=CCn1c(S[C@@H](C)C(N)=O)nc2sc(CC)cc2c1=O 3396109 SWFONVSPTOMTAS-QMMMGPOBSA-N 323.443 2.172 30 40 DEEB Cc1nn(C[C@@H](O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C 28915552 LUJQNWDXAKXBHF-CQSZACIVSA-N 303.749 2.119 30 40 DEEB COc1ccc(CNC(=O)CSc2ncccc2C#N)cc1 7051634 VMXOPNGLGLXEQX-UHFFFAOYSA-N 313.382 2.370 30 40 DEEB CCN(c1ccc(OC)nc1)S(=O)(=O)c1cccc(C#N)c1 71794739 CFYMYWGABDQJKF-UHFFFAOYSA-N 317.370 2.177 30 40 DEEB C[C@H]1CCCC[C@@H]1OCC/N=C(/N)NCCc1ccccn1 72272487 SQHYQJQLOMZPAA-HOCLYGCPSA-N 304.438 2.124 30 40 DEEB CC[C@H](NC(=O)[C@H](C#N)C(=O)c1cnn(C)c1)c1ccccc1 195577093 POWYQOHPCHVKNC-CABCVRRESA-N 310.357 2.010 30 40 DEEB CCCN1CCCN([C@@H](C(=O)OC)c2cccc(C#N)c2)CC1 195536420 ZALFMGPKMWTUNG-QGZVFWFLSA-N 315.417 2.190 30 40 DEEB CS(=O)(=O)NCc1ccc(N[C@@H]2CCC[C@H](C#N)C2)cc1 193264897 QOWIRGNCZREAOR-DZGCQCFKSA-N 307.419 2.230 30 40 DEEB Cc1ccc(CN(C(=O)Cn2cnc(C#N)c2C#N)C2CC2)cc1 97379961 VEJIGYRQRNRKKJ-UHFFFAOYSA-N 319.368 2.126 30 40 DEEB C=CCn1c(SCc2cccc(NC(C)=O)c2)n[nH]c1=O 96469707 GSZFBOJMMCAVBB-UHFFFAOYSA-N 304.375 2.008 30 40 DEEB C=C(C)[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@H]1C)c1ccccc1 5752232 XNYLQHTXBORYNP-FNHZYXHNSA-N 315.413 2.476 30 40 DEEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc1 169617482 AYXVOMORPYSBRU-LVOOGJDRSA-N 323.396 2.284 30 40 DEEB N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccccn2)CC1 29229298 YVVPUNBEIJLADG-UHFFFAOYSA-N 309.373 2.141 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@H]2CCC[C@@H]21 53380581 BVCRBTMONBALJX-RCBQFDQVSA-N 300.358 2.105 30 40 DEEB COc1ccccc1CN(C)CC(=O)NC1(C#N)CCCC1 23815614 GOHHPGNQQDRONX-UHFFFAOYSA-N 301.390 2.080 30 40 DEEB Oc1ccc(/C=N\CC/N=C\c2ccc(O)cc2O)c(O)c1 104151946 PDSKQZLEKGNJRG-XFQWXJFMSA-N 300.314 2.047 30 40 DEEB C#CCN1CCC(C(=O)N[C@H](C)COc2ccc(F)cc2)CC1 58290654 LLBWTKBKHMTUDE-CQSZACIVSA-N 318.392 2.054 30 40 DEEB C[C@@H]1CN(C2CCN(c3cccc(F)c3C#N)CC2)CCO1 69442774 GJWKRVNHRFBCDP-CYBMUJFWSA-N 303.381 2.387 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O 409133918 NVNNFKWOGAMQEW-WEVVVXLNSA-N 323.692 2.033 30 40 DEEB CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1 68752222 FOIXCNZDIQWLLR-HNNXBMFYSA-N 319.357 2.103 30 40 DEEB COc1ccc(S(=O)(=O)N[C@]2(C#N)CCC[C@@H](C)C2)cc1 130547240 VDPUEEDXELYTGH-IUODEOHRSA-N 308.403 2.446 30 40 DEEB C[C@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H](C)S1=O 570991766 RJEVSEVUFPLBTE-IUCAKERBSA-N 317.336 2.318 30 40 DEEB CC/N=C(/NCc1ccc(C)cc1O[C@H]1CCOC1)N(C)C 97229916 GDJJZJZQRZHGEI-HNNXBMFYSA-N 305.422 2.190 30 40 DEEB C=CCN1C(=O)COC2(CCN(Cc3ccc(C)o3)CC2)[C@H]1C 96062241 QWRNPPXKKLHUHQ-OAHLLOKOSA-N 318.417 2.356 30 40 DEEB CCN=C1S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CC 2032946165 NKQUIQVZHWSVQC-GFCCVEGCSA-N 323.393 2.494 30 40 DEEB COCCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1F 69841713 JVHAGCIZQDXINY-UHFFFAOYSA-N 320.773 2.030 30 40 DEEB COc1c(Cl)cc(Cl)cc1/C(O)=N/c1nnnn1C 514932 KJJVHRGUAINMAG-UHFFFAOYSA-N 302.121 2.162 30 40 DEEB CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCCC2)c1 29396308 AZJBBUUYCRCRCB-UHFFFAOYSA-N 314.389 2.400 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC(=O)NC1CCCC1 8755528 GULNVGQKLOGPFM-LLVKDONJSA-N 301.346 2.094 30 40 DEEB COc1cc(/C=C2/C(=O)C3CCN2CC3)c(OC)c2c1OCO2 15110162 BRJWUTGUXNZUGT-GHXNOFRVSA-N 317.341 2.068 30 40 DEEB CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 409225585 NBCZFXJIKGQKGT-MPOSQSIKSA-N 310.353 2.226 30 40 DEEB C#CC[C@@H](NC(=O)Nc1ccc(SC)c(Cl)c1)C(N)=O 95942677 VITRCGKPSMJSDZ-SNVBAGLBSA-N 311.794 2.061 30 40 DEEB N#Cc1cnc(SCC(=O)Nc2ccc(Cl)cc2)nc1N 410841 SBHVXGGYIFXVMF-UHFFFAOYSA-N 319.777 2.315 30 40 DEEB N#Cc1ccc(C(=O)NCc2ccccc2Cn2cncn2)cc1 32818645 NADWDDDTKSAZNT-UHFFFAOYSA-N 317.352 2.128 30 40 DEEB CCCc1n[nH]c([C@H]2CN(Cc3ccccc3C#N)CCO2)n1 78893276 NPLUIDIRZONIEN-OAHLLOKOSA-N 311.389 2.202 30 40 DEEB CNC(=O)[C@@H]1CCC[C@]12CCN(Cc1ccc(F)c(C#N)c1)C2 108528988 AELFDYHZUZDVCD-MAUKXSAKSA-N 315.392 2.436 30 40 DEEB Cc1cccc(CSCC(=O)Nc2nc(C#N)c(C#N)[nH]2)c1 26275794 IMVDIHFADYCLNG-UHFFFAOYSA-N 311.370 2.333 30 40 DEEB N#C[C@H](/C(=N/N)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1 104285222 WPAFLQXYBZWZOR-GZWQCKSXSA-N 302.337 2.485 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(C=O)cc2)c1 3322148 LJYJHPDCRQXLKW-UHFFFAOYSA-N 308.293 2.166 30 40 DEEB Cc1nn(C[C@H](O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C 28915553 LUJQNWDXAKXBHF-AWEZNQCLSA-N 303.749 2.119 30 40 DEEB CNC(=O)c1cc(OC)ccc1NC(=O)c1ccc(C#N)cc1 69737293 OPTXNMBTKSWMMM-UHFFFAOYSA-N 309.325 2.179 30 40 DEEB N#CC1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCOCC1 96406417 DWKJRHZEYBJSAU-UHFFFAOYSA-N 314.263 2.388 30 40 DEEB C=CCN1CCCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1 72252456 LQKMVGCFYRJJMJ-UHFFFAOYSA-N 324.428 2.265 30 40 DEEB Cc1ccn(-c2cc(COC(=O)c3cc(C#N)cn3C)ccn2)n1 95409377 DCNWDEBWKIABGP-UHFFFAOYSA-N 321.340 2.143 30 40 DEEB N#C[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218032181 XQDTZJRELDUSEJ-ULQDDVLXSA-N 311.362 2.335 30 40 DEEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)COC 225653463 TXKSIKKGENTXOR-MELADBBJSA-N 313.806 2.397 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(c1ccc(C)nn1)C2 96039614 ZLWBKKSKEFSFIQ-NVXWUHKLSA-N 303.406 2.363 30 40 DEEB O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1 5633583 OPJYFYUOWDDIBD-LHHJGKSTSA-N 317.252 2.376 30 40 DEEB CN(C(=O)C(C)(C)C)[C@@H]1CCCN(c2cccc(C#N)n2)C1 2087126145 BPVWKYAWRQSJRS-CQSZACIVSA-N 300.406 2.427 30 40 DEEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)CC1(OC)CCC1 1565554762 ZKSLCGPWRGOQLO-HRCADAONSA-N 323.433 2.154 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)o1 2621200 JJJMJERINRWDQA-CQSZACIVSA-N 320.374 2.476 30 40 DEEB C[C@@H](O)CN(CC(=O)Nc1sccc1C#N)c1ccccc1 69490643 AZJFLTRIGFCCMR-GFCCVEGCSA-N 315.398 2.446 30 40 DEEB N#Cc1cccc(CN2CCC(c3ccnn3CCO)CC2)c1 58328776 JKAHYKJEEMEXHW-UHFFFAOYSA-N 310.401 2.127 30 40 DEEB N#Cc1nc(-c2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1 3293016 CFJUKTAXDKLUGS-UHFFFAOYSA-N 314.320 2.054 30 40 DEEB N#CCCN(CC1CC1)S(=O)(=O)c1cccc(F)c1F 69619264 NFCFNJWMPZUMPM-UHFFFAOYSA-N 300.330 2.279 30 40 DEEB Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCOCC2)cc1 5000365 HXXBLBCQNLOEFG-UHFFFAOYSA-N 324.384 2.245 30 40 DEEB CC(C)N1CC[C@@H](CNC(=O)[C@@H](C)Oc2ccccc2C#N)C1 65586398 UZHPWNNIZROYDX-CABCVRRESA-N 315.417 2.172 30 40 DEEB COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(C)o2)cc1 4651809 NSQVHTXRHZUJEI-RVDMUPIBSA-N 308.359 2.299 30 40 DEEB Cn1cc(N2CCC[C@H](NC(=O)Nc3cccc(C#N)c3)C2)cn1 98014218 JVPRARACLVMGCA-HNNXBMFYSA-N 324.388 2.082 30 40 DEEB C=CCN/C(=N\Cc1cccs1)N1CCC(C(=O)OC)CC1 73628401 IWVCAWIWUYQGHT-UHFFFAOYSA-N 321.446 2.265 30 40 DEEB N#Cc1cccc(S(=O)(=O)CCN2C[C@H]3CC=CC[C@H]3C2)c1 95973832 OCGJVZHNFXRLPU-IYBDPMFKSA-N 316.426 2.230 30 40 DEEB COc1cc(Br)ccc1C/N=C(\N)N(C)C1CC1 186862238 GVHSKUCPVRVJOQ-UHFFFAOYSA-N 312.211 2.367 30 40 DEEB C=C(C)[C@H](NC(=O)CCn1cncn1)c1ccc(F)c(F)c1 186063486 ZEBXDOWMHUDZJB-HNNXBMFYSA-N 306.316 2.380 30 40 DEEB CN(C(=O)COc1ccccc1C#N)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 96418837 DJDLSLYBCVHUTR-XKQJLSEDSA-N 314.385 2.209 30 40 DEEB CN(C)/C=C(\CCN1CCN(C)CC1)C(=O)c1ccc(F)cc1 20218654 PHPKLMSVIAUEIQ-JQIJEIRASA-N 319.424 2.091 30 40 DEEB C=CCn1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)n1 10149053 DNVZVBLKRPVFFS-UHFFFAOYSA-N 301.394 2.404 30 40 DEEB Cc1ccccc1CNC(=O)COC(=O)c1cccc(C#N)c1 61324516 PGGMTJYQHPHBJK-UHFFFAOYSA-N 308.337 2.340 30 40 DEEB CS(=O)(=O)c1cccc(C(=O)OCC#Cc2ccccc2)c1 58202406 HUSQZQBZVITDCZ-UHFFFAOYSA-N 314.362 2.299 30 40 DEEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1C(=O)O 48311409 LIHVCFQPMOPQQD-VCHYOVAHSA-N 307.309 2.285 30 40 DEEB COc1ccccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O 9421787 FKXULFVOGNPKBI-RAXLEYEMSA-N 315.350 2.211 30 40 DEEB C[C@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccccc1 75612520 JJBRMTQAEGZEBQ-SFHVURJKSA-N 309.369 2.265 30 40 DEEB Cc1csc([C@H](C#N)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n1 78556474 MKBYASVJFVHAIP-CHWSQXEVSA-N 317.414 2.276 30 40 DEEB CN(C)C(=NCCC1CCN(CC(F)(F)F)CC1)N(C)C 225455882 OKQJCIBWYSNXLM-UHFFFAOYSA-N 308.392 2.130 30 40 DEEB COc1cnc(O[C@H]2CCN(Cc3ccc(C#N)cc3)C2)nc1 1203906748 XNUWZVYUTOJDNE-HNNXBMFYSA-N 310.357 2.010 30 40 DEEB C=CCN1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O 96230077 QDVGDAVXDIUIGN-UHFFFAOYSA-N 319.474 2.043 30 40 DEEB Cc1ccc(-n2cc(S(=O)(=O)N(C)[C@H](C)CC#N)cn2)cc1 96421232 WWEDAMUZGYBXOE-CYBMUJFWSA-N 318.402 2.103 30 40 DEEB CC/N=C(/NC)NCc1ccc(COCC(F)(F)F)cc1 95408939 OYFBFFOGPWPTOF-UHFFFAOYSA-N 303.328 2.450 30 40 DEEB NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 535259 GMAGOQZMNBRPOU-OMCISZLKSA-N 323.761 2.465 30 40 DEEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@@](C)(C#N)C2CC2)n1 5643035 AUGMVNQNWFYFPA-INIZCTEOSA-N 314.414 2.471 30 40 DEEB CCOC1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 71820659 IVOFADLBPXXLDI-ZDUSSCGKSA-N 302.374 2.353 30 40 DEEB CN(Cc1ncnn1C)c1ccc(Br)cc1C#N 97083896 STFUISDURIMYJR-UHFFFAOYSA-N 306.167 2.086 30 40 DEEB C[C@H](C[C@H](O)c1ccco1)NC(=O)NCC#Cc1ccccc1 95413363 DQUSIGYRIJVSCA-ZBFHGGJFSA-N 312.369 2.443 30 40 DEEB N#CC1(NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)CC1 89840962 QJVDYKUGASKMDL-UHFFFAOYSA-N 317.352 2.266 30 40 DEEB Cc1nc(CN2CCN(c3cc(Cl)ccc3C#N)CC2)no1 78251562 VBRUHKSBROJIMR-UHFFFAOYSA-N 317.780 2.225 30 40 DEEB C=CCNC(=O)c1cc(=O)[nH]c2ccc(Br)cc12 71775368 FPYJXGAEUOWEPG-UHFFFAOYSA-N 307.147 2.206 30 40 DEEB CN(CCC#N)c1ncc(Br)c(N2CCCC2)n1 194693478 QRLSROWJLRTGHT-UHFFFAOYSA-N 310.199 2.189 30 40 DEEB N#Cc1cc(C(=O)OC[C@H]2CCCO2)ccc1N1CCCC1 96406944 CJWLMBVTEWTGIW-OAHLLOKOSA-N 300.358 2.494 30 40 DEEB N#C[C@H]1CCCC[C@H]1OC(=O)C1CCN(c2cnccn2)CC1 76094463 SMSQWZBJALXZCX-HUUCEWRRSA-N 314.389 2.319 30 40 DEEB CN1CC[C@H](Nc2cc(C#N)c3cc(Cl)ccc3n2)C1=O 78021111 AVNYFXKFFJSNKO-ZDUSSCGKSA-N 300.749 2.402 30 40 DEEB COc1ccc(OC)c(NS(=O)(=O)c2cccc(C#N)c2)c1 6316557 CGAGIKPAEVKZBH-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)Nc2cccc(C#N)c2)c1 47338328 PJYIHVKLAAYRIW-UHFFFAOYSA-N 318.336 2.300 30 40 DEEB C=CCN(CCN1C(=O)NC(C)(C)C1=O)Cc1cccs1 26906477 ZPSCIWWVGFGTEV-UHFFFAOYSA-N 307.419 2.067 30 40 DEEB CS[C@@H]1C(C(=O)c2ccc(C)cc2)=C(CC(=O)O)C(=O)N1C 62716201 RLCMZXHIZJZICM-MRXNPFEDSA-N 319.382 2.110 30 40 DEEB N#Cc1ccc(NCc2ccccc2CN2CCOCC2)nc1 28757518 JTZFTJQVLVRBAH-UHFFFAOYSA-N 308.385 2.398 30 40 DEEB N#Cc1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 12799326 CBINXPRZGMSSLK-UHFFFAOYSA-N 304.396 2.367 30 40 DEEB N#Cc1cccnc1NCc1ccccc1CN1CCOCC1 13011523 UUDSTNMQISBTED-UHFFFAOYSA-N 308.385 2.398 30 40 DEEB O=C(OCC#Cc1ccccc1)c1ccnc(-n2ccnc2)c1 97164075 PAURCLBSLBYENR-UHFFFAOYSA-N 303.321 2.476 30 40 DEEB N#Cc1ccc(CNC(=O)CNC(=O)CC2CCCCC2)cc1 71849993 BHBUGJJMFVTMAW-UHFFFAOYSA-N 313.401 2.261 30 40 DEEB Cn1cc(C[C@H]2CCN(C(=O)NCc3cccc(C#N)c3)C2)cn1 84318239 KYEHHTUEFJCHEH-MRXNPFEDSA-N 323.400 2.066 30 40 DEEB O=C(C#Cc1ccccc1)NC[C@H](O)c1c(F)cccc1F 95966655 SBUKQDIAPHMVNX-HNNXBMFYSA-N 301.292 2.166 30 40 DEEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(Br)cc1 218202372 LFPDCPLQBOEOAD-WOPDTQHZSA-N 314.204 2.489 30 40 DEEB CCOC(=O)[C@H]1CCC[C@H]1OS(=O)(=O)c1ccc(C)cc1 1711973 JZEAXRREGPIYKR-UONOGXRCSA-N 312.387 2.432 30 40 DEEB Cc1ccc2c(Cn3ccc(C)c(C#N)c3=O)cc(=O)oc2c1 97141178 YAHDUFQXZGCWFW-UHFFFAOYSA-N 306.321 2.492 30 40 DEEB N#CCOc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 18895592 DCPBUAVVYKUTDZ-UHFFFAOYSA-N 313.338 2.261 30 40 DEEB N#Cc1c(OCC(N)=O)nc(-c2ccccc2)c2c1CCCC2 13691047 PCJQPDUDMWOACW-UHFFFAOYSA-N 307.353 2.363 30 40 DEEB N#Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1 7395568 XIJGOAMSOJKRLE-UHFFFAOYSA-N 309.277 2.327 30 40 DEEB N#Cc1ccncc1NC[C@H]1CC(=O)N(CCc2ccccc2)C1 91736017 LQYXIBZZCRHECQ-MRXNPFEDSA-N 320.396 2.456 30 40 DEEB C[C@H](NCCC(=O)Nc1sccc1C#N)[C@@H](C)n1cccn1 69659096 IXSLVRIXGMCLLW-NWDGAFQWSA-N 317.418 2.384 30 40 DEEB N#Cc1ccc(NC(=O)c2ccc(-n3cnnc3)cc2)cc1C#N 97047336 HBJDEUMUWVJTQM-UHFFFAOYSA-N 314.308 2.263 30 40 DEEB C[C@H](C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1)n1cncn1 75298275 KAKPGLIPBSPMPQ-VNQPRFMTSA-N 309.373 2.137 30 40 DEEB C#C[C@]1(O)CCCC[C@@H]1NCCc1ccc(OC)c(OC)c1 226097575 FNGNMEMOVGUBES-ROUUACIJSA-N 303.402 2.143 30 40 DEEB N#Cc1cc(N2CCC[C@@H](N3CCNC3=O)C2)nc2ccccc12 96412857 BUKAXAVEWFHPIR-CQSZACIVSA-N 321.384 2.100 30 40 DEEB C[C@@](C#N)(NC(=O)c1cc(C(N)=O)cs1)C1CCCCC1 79355535 BRTBMRYCYAJJFO-HNNXBMFYSA-N 305.403 2.439 30 40 DEEB NC(=S)N/N=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 7043547 GMAGOQZMNBRPOU-SOFYXZRVSA-N 323.761 2.465 30 40 DEEB CC(C)(C)c1cc(N2CCN(c3ccc(C#N)nc3)CC2)ncn1 853574213 VPYVULJCDHINTO-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(NC(N)=O)cc1 25118373 FQRJLZVZMCZAJX-UHFFFAOYSA-N 308.341 2.321 30 40 DEEB N#Cc1c(Cl)nsc1NC1CCN(C(=O)C2CC2)CC1 48555740 ZWMMCBJDFBCASJ-UHFFFAOYSA-N 310.810 2.481 30 40 DEEB COC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1 4516894 OVDJNGQNRZTGLV-UHFFFAOYSA-N 315.329 2.268 30 40 DEEB N#C[C@@]1(NC(=O)Cc2cc(-c3ccccc3)on2)CCSC1 81024278 WCQQYKHECZTAFT-INIZCTEOSA-N 313.382 2.400 30 40 DEEB C=CCN(Cc1cccc(C(=O)NC)c1)S(=O)(=O)C(C)(C)C 90991185 VMWMZKRBHMHYGJ-UHFFFAOYSA-N 324.446 2.163 30 40 DEEB CN1CCO[C@H]2CN(c3ccc(C(F)(F)F)c(C#N)c3)C[C@@H]21 95944344 GIXIBSFKMZFZIC-KBPBESRZSA-N 311.307 2.096 30 40 DEEB CCNC(=S)NCCNc1nc2cc(C)ccc2cc1C#N 35312175 WSRCJWDHEYFKPF-UHFFFAOYSA-N 313.430 2.311 30 40 DEEB CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 263628365 NIDWQFWGWGARDG-UHFFFAOYSA-N 308.341 2.050 30 40 DEEB CS(=O)(=O)OCCCC(F)(F)C(F)(F)Br 1083813054 ZTGJVBSEVKPINX-UHFFFAOYSA-N 317.098 2.366 30 40 DEEB C=CCNC(=O)NCc1ccc(N(C)C(=O)c2ccncc2)cc1 76018240 KDZOEIRTBZVZKN-UHFFFAOYSA-N 324.384 2.343 30 40 DEEB C=CCNC(=O)N[C@H](C)c1ccc2c(c1)O[C@H](CC)C(=O)N2 78953543 GPAPHNZPHPRPRH-ZWNOBZJWSA-N 303.362 2.342 30 40 DEEB O=C1[C@H]2[C@H](C(=O)N1O)[C@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 4566982 CILOQPOHAAIBQV-BNFJTBOVSA-N 316.955 2.039 30 40 DEEB COc1cccc(/C=N\NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1O 104213881 ZHGCJBOHOQMSQH-JCMVYABDSA-N 319.430 2.387 30 40 DEEB CC[C@@H]1Oc2ccc(/C(C)=N\O)cc2N(CCCN(C)C)C1=O 61997437 BKHYUFSMBAEXBQ-BRYHAGSVSA-N 319.405 2.341 30 40 DEEB CC(C)(C)[C@@H](O)CN1CCN(C(=O)C2(C#N)CCCCC2)CC1 69949691 VRRZIQBQVVDMFW-HNNXBMFYSA-N 321.465 2.012 30 40 DEEB COc1ccc(-c2cnc(CC/C(O)=N/S(C)(=O)=O)o2)cc1 64099671 DXPGMPBEWGCWFH-UHFFFAOYSA-N 324.358 2.199 30 40 DEEB CCn1c(-c2cccs2)nnc1S(=O)(=O)CCCC#N 97097883 URQRACGZLZCVDI-UHFFFAOYSA-N 310.404 2.104 30 40 DEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(OC)cc1 96184345 WMOFCZIHWWDKOM-DLBZAZTESA-N 300.402 2.099 30 40 DEEB COC(=O)c1ccc(/C=N\N2CCN(c3ccccn3)CC2)cc1 16677837 WJLAPVZJBPPEEN-ZHZULCJRSA-N 324.384 2.024 30 40 DEEB N#Cc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1C(F)(F)F 37306367 ILWZLUBPFLUERN-JTQLQIEISA-N 304.293 2.176 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2ccccc21 8133195 CXUMIISMZFVANU-UHFFFAOYSA-N 321.380 2.385 30 40 DEEB N#Cc1ccc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2O)[nH]1 97114584 ABQYTUQBNTXWOK-UHFFFAOYSA-N 306.665 2.406 30 40 DEEB Cc1csc(N2CCN(C[C@@H](C#N)CCC#N)C[C@H]2C)n1 106908474 VMZMMTKVSHKSAW-ZIAGYGMSSA-N 303.435 2.406 30 40 DEEB N#Cc1cnc(SCc2cn3ccccc3c2C#N)nc1N 10323228 QZRJHHALIUCPLK-UHFFFAOYSA-N 306.354 2.347 30 40 DEEB N#Cc1ccc(NC(=O)CCN(C[C@H]2CCOC2)C2CC2)cc1 58325782 OUTYBCOKOIGNJG-OAHLLOKOSA-N 313.401 2.388 30 40 DEEB S=C(NC[C@@H]1CCCO1)N/N=C/c1c[nH]c2ccccc12 6229882 NTSOSCOMXXUDFA-BEAUZRKQSA-N 302.403 2.145 30 40 DEEB C[C@](C#N)(NC(=O)CN(C[C@@H]1CCCO1)C1CCCC1)C1CC1 89368573 ONLLNZBSUUKRFP-FUHWJXTLSA-N 319.449 2.218 30 40 DEEB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C#N)ccn1 72203334 QGIBBNTYFATXSR-GFCCVEGCSA-N 302.378 2.399 30 40 DEEB C=CCO[C@@H]1CCN(C(=O)[C@@H]2CCOC2)[C@H]1Cc1ccccc1 96200089 MAXYAKLAGPEEOW-FGTMMUONSA-N 315.413 2.438 30 40 DEEB N#CCCCN1CCN(Cc2nc(-c3cccs3)no2)CC1 69440482 OAFHPCHXBKEMNZ-UHFFFAOYSA-N 317.418 2.219 30 40 DEEB CS(=O)(=O)c1ccc(CC(=O)Nc2sccc2C#N)cc1 10252786 RXYFULAMGYXPDK-UHFFFAOYSA-N 320.395 2.204 30 40 DEEB C=CCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 50507704 JKXNCCLRPLZQCD-UHFFFAOYSA-N 306.406 2.016 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](N3CCNC3=O)C2)cc1Cl 78726060 FGDRENNNHBKJNZ-CYBMUJFWSA-N 304.781 2.206 30 40 DEEB C[C@@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2)CC1 69658687 FLBCONPXXMXMNI-OAHLLOKOSA-N 301.434 2.083 30 40 DEEB COc1ccc(NC(=O)[C@H](C#N)C(=O)[C@@H](C)SC)cc1OC 102766107 KPMRZTIVYVWSMV-MWLCHTKSSA-N 322.386 2.103 30 40 DEEB Cc1csc(N2CCCN(C[C@@H](C#N)CCC#N)CC2)n1 106830569 HRZLWPTYVWNUND-CQSZACIVSA-N 303.435 2.407 30 40 DEEB Cc1cc(N/N=C/c2cccnc2)nc(-n2nc(C)cc2C)n1 4575391 MGDZKDRTGHDTIU-VCHYOVAHSA-N 307.361 2.429 30 40 DEEB Cc1ccc(N/C(N)=N\C[C@H](C(C)C)N2CCOCC2)cc1 72272422 YPMRJNKQOCSAIN-MRXNPFEDSA-N 304.438 2.078 30 40 DEEB Cn1c(=O)n(C)c2cc(/C=N/OCc3ccccc3C#N)ccc21 408595294 LYZZYAASYKAWGJ-RGVLZGJSSA-N 320.352 2.299 30 40 DEEB Cc1csc([C@H](C#N)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n1 78556476 MKBYASVJFVHAIP-QWHCGFSZSA-N 317.414 2.276 30 40 DEEB C=CCN1CCO[C@@H]2CCN(C(=O)Cc3ccsc3)CC[C@H]21 248027375 WQMXHAMHMWOCSQ-HZPDHXFCSA-N 320.458 2.168 30 40 DEEB CCOC(=O)CSc1[nH]c2nc(C)nc(Cl)c2c1C#N 5829179 NTLTYMXTIUOUGZ-UHFFFAOYSA-N 310.766 2.447 30 40 DEEB O=C1N[C@H]2CCCC[C@H]2N/C1=C\C(=O)c1ccc(Cl)cc1 4548615 ADZVPYLQAPRLNN-JLLHCWJZSA-N 304.777 2.437 30 40 DEEB N#C[C@@H]1CCCC[C@H]1OC(=O)C1CCN(c2cnccn2)CC1 76094470 SMSQWZBJALXZCX-LSDHHAIUSA-N 314.389 2.319 30 40 DEEB C/C(Cl)=C\CN1C(=O)/C(=N\NC(N)=S)c2cccc(C)c21 4754270 SOBBXVMSVWPYFP-GIBFOZDASA-N 322.821 2.022 30 40 DEEB Cc1nnc(N2CCC(Cc3nccn3C)CC2)c(C#N)c1C 105793644 YIMAQMQIJRJFQP-UHFFFAOYSA-N 310.405 2.158 30 40 DEEB C[C@H](OS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)[N+](=O)[O-] 3159302 AAUOTBHVDCJIBW-LURJTMIESA-N 315.681 2.303 30 40 DEEB C=CCn1c(S[C@H]2C[C@@H](C)OC2=O)nc2ccsc2c1=O 26085978 DJSSQEPQJDEPLR-SCZZXKLOSA-N 322.411 2.440 30 40 DEEB C=CC1CCN(C(=O)Cc2cccc(S(=O)(=O)CC)c2)CC1 97141646 DQAIDUOALNMTBP-UHFFFAOYSA-N 321.442 2.447 30 40 DEEB N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)cc1Cl 57578308 OZXXOSAIGCYLDP-JTQLQIEISA-N 303.749 2.161 30 40 DEEB N#Cc1cccnc1N1CCN(C(=O)c2ccccc2F)CC1 12911267 ORRFCOOIZWJQKB-UHFFFAOYSA-N 310.332 2.055 30 40 DEEB N#Cc1ccc(NC[C@@H]2CCN(Cc3nnc(C4CC4)o3)C2)nc1 65494330 FSGYSQAPRMKLDU-ZDUSSCGKSA-N 324.388 2.148 30 40 DEEB C[C@H](CC[C@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 70009214 UVJUHRVCRGLROY-CZUORRHYSA-N 322.430 2.325 30 40 DEEB CS(=O)(=O)[C@H]1CCC[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)C1 72293836 OMXFKVNEECXALN-YPMHNXCESA-N 323.374 2.234 30 40 DEEB C#CCN(Cc1ccco1)C(=O)Nc1nc2c(s1)COCC2 72287672 WZSZOYXRSMFODD-UHFFFAOYSA-N 317.370 2.476 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nccn1Cc1ccccn1 79038044 ZOASINCGPFEISK-LBPRGKRZSA-N 302.403 2.109 30 40 DEEB Cc1ccc(Cn2c(C#N)cc(N)c2N2CCN(C)CC2)cc1 225869258 MYORELRHKNEVPB-UHFFFAOYSA-N 309.417 2.051 30 40 DEEB C[C@H]1CN([C@H](C)C(=O)N(C)C2(C#N)CCCCC2)C[C@H](C)O1 195536029 VDRQOSVOLXLPPT-SOUVJXGZSA-N 307.438 2.169 30 40 DEEB CN1CCN(c2nccc(C#N)n2)C[C@@H]1c1ccccc1Cl 575603255 SZKMULGJWFMHGG-OAHLLOKOSA-N 313.792 2.495 30 40 DEEB C[N+]1(CCC(/C=C/c2ccc([N+](=O)[O-])cc2)=N\O)CCOCC1 17175771 MKMUOWGECKJGMQ-FFTLLCIKSA-O 320.369 2.305 30 40 DEEB CC(C)(C)OC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 238930779 VBAFICHSRIZLIL-NSHDSACASA-N 304.350 2.127 30 40 DEEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)c3csc(C)n3)[C@@H]2C1 1565554627 WAIDUSLIRMFAOA-NWANDNLSSA-N 322.430 2.274 30 40 DEEB N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1C1CCCCC1 21475719 FURZJBHUBRHABB-UHFFFAOYSA-N 315.402 2.032 30 40 DEEB O=c1cccc2n1C[C@@H]1C[C@H]2CN(CC#Cc2ccccc2)C1 61991230 IQHFPCLTINTZNG-MSOLQXFVSA-N 304.393 2.319 30 40 DEEB C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(=O)NC1CCCC1 58151880 QPMSORFYZUEKDV-SNVBAGLBSA-N 302.334 2.326 30 40 DEEB N/C(Cc1ccccc1)=N\OCC(=O)NC1CCCCCC1 58376979 DYOLNPUBSYKKOJ-UHFFFAOYSA-N 303.406 2.357 30 40 DEEB COC(=O)C1=CNC2=C(C(=O)CCS2)[C@@H]1c1cccs1 3313176 YIMSZJXPBYKQFE-NSHDSACASA-N 307.396 2.409 30 40 DEEB Cc1nn(C)c(C)c1C(=O)/C=C/c1cnc(N2CCCC2)nc1 64925929 YZAFVANBIGOQHK-VOTSOKGWSA-N 311.389 2.323 30 40 DEEB N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1 4492161 CEUPTVNFWMHQJB-ZMERPEMGSA-N 300.322 2.349 30 40 DEEB C#CCOc1ccc(CCNC(=O)NCc2ccccn2)cc1 65620902 GJEZCCNZXRFOEO-UHFFFAOYSA-N 309.369 2.136 30 40 DEEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)NCc1ccco1 72292156 KCFSBIJOZDULCC-UHFFFAOYSA-N 321.340 2.035 30 40 DEEB CC1CCC(N(C)C(=O)CO/N=C(/N)c2cccs2)CC1 42858970 XPBUHDXEQLHEBO-UHFFFAOYSA-N 309.435 2.422 30 40 DEEB COCCCCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 74674095 UERTUFAOWFSXQS-KRWDZBQOSA-N 315.417 2.040 30 40 DEEB CC(C)n1cc(S(=O)(=O)N(CCC#N)[C@H](C)C2CC2)cn1 96427967 PQNGPFUBVWAPHK-GFCCVEGCSA-N 310.423 2.167 30 40 DEEB CCCOc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97940163 UBPWTMQTWVSMKD-BJMVGYQFSA-N 303.314 2.096 30 40 DEEB CC1(C)[C@@]2(C#N)C(=O)N[C@]1(C)O[C@@H](c1ccccc1)C2(C#N)C#N 35323783 HBWAGIMAEVTXFZ-FDQGKXFDSA-N 320.352 2.174 30 40 DEEB CC(C)CNC(=O)[C@@H](C#N)C(=O)C[C@H]1OCCc2ccccc21 101162107 WLENWNPGCSOTLV-DOTOQJQBSA-N 314.385 2.172 30 40 DEEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCCO)[C@H]3C[C@@H]12 12865927 PXEBPWGMOBBRIV-QYXWGXCQSA-N 307.434 2.273 30 40 DEEB biogenic Cc1nnc(SC[C@H](O)COc2ccc(C#N)cc2)s1 11675630 FULDRYLRRFMJBF-LLVKDONJSA-N 307.400 2.250 30 40 DEEB C=CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)NC1=O 4313648 YXLDLEMZZPAZDT-GYBQTFJISA-N 304.331 2.092 30 40 DEEB CCCCCOc1ccccc1/C=N/Nc1nc(=O)[nH]nc1C 4422685 SIGBQLNXMZCIDS-GZTJUZNOSA-N 315.377 2.488 30 40 DEEB N#Cc1ccccc1COC(=O)CNC(=O)c1ccccc1F 6553018 IMBJRZODSIFXGI-UHFFFAOYSA-N 312.300 2.171 30 40 DEEB Cc1ccc(C(=O)NCC(=O)OCc2ccccc2C#N)cc1 19313017 HOYWYKRVJYJXQP-UHFFFAOYSA-N 308.337 2.340 30 40 DEEB Cc1nc(SCC(=O)N[C@@](C)(C#N)C2CC2)nc(C)c1C 7253242 RTUKVKVHXFQJJL-HNNXBMFYSA-N 304.419 2.302 30 40 DEEB CS(=O)(=O)C[C@H](Nc1cccc(C#N)n1)c1ccccc1 91015236 UNOPAGDIDSUZDI-AWEZNQCLSA-N 301.371 2.151 30 40 DEEB CCO[C@H]1C[C@H](N/C(=N/C)NCc2nc(C)no2)C1(CC)CC 95437058 MILCQHDEYMBQOC-STQMWFEESA-N 323.441 2.027 30 40 DEEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)Nc1cccnc1 89741277 QCVHUMQJIJXMOX-CQSZACIVSA-N 318.340 2.123 30 40 DEEB N#Cc1ccccc1S(=O)(=O)NCc1cncc(C2CC2)c1 575606839 ULBFLEYJVBQSOS-UHFFFAOYSA-N 313.382 2.309 30 40 DEEB Cc1ccoc1C(=O)OCC(=O)Nc1oc(C)c(C)c1C#N 21531405 IWMBTNYABSERQK-UHFFFAOYSA-N 302.286 2.465 30 40 DEEB CC(=O)Nc1ccc(/N=C/c2ccccc2OCC(N)=O)cc1 100384264 ARFFXODPZAHCDD-VXLYETTFSA-N 311.341 2.260 30 40 DEEB Cc1ccn(CC(=O)Nc2ccc(F)cc2Cl)c(=O)c1C#N 97114907 RLZNMGUJOUBDBG-UHFFFAOYSA-N 319.723 2.460 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(F)cc1 100229113 ODCVGMSMXQKDGK-MFOOCNELSA-N 310.328 2.213 30 40 DEEB N#Cc1ncn(CC(=O)Nc2ccccc2Cc2ccccc2)n1 12791889 IFAPBGLQDVNFOR-UHFFFAOYSA-N 317.352 2.379 30 40 DEEB N#Cc1cccnc1NCCN1CCN(c2ccccc2)CC1 29585398 CSVXXPGLJHDWSE-UHFFFAOYSA-N 307.401 2.187 30 40 DEEB Cc1ccc(/C(O)=N/S(=O)(=O)c2sc(C)nc2C)o1 83150705 IHWDYWUWGZNBPQ-UHFFFAOYSA-N 300.361 2.355 30 40 DEEB N#CCCN(CCC#N)C(=O)CN1CCS[C@@H]2CCCC[C@@H]21 75108149 ZIPDLWIQAXBIGL-LSDHHAIUSA-N 320.462 2.002 30 40 DEEB Cc1cnn([C@H](C)[C@@H](C)NCC(=O)Nc2sccc2C#N)c1 75133960 RWQAQIHMAQCYFE-VXGBXAGGSA-N 317.418 2.303 30 40 DEEB C#CCNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C 30555957 QRJVLDSREYOXGZ-UHFFFAOYSA-N 304.353 2.307 30 40 DEEB CC[C@H](O)COc1c(Br)cc(C#N)cc1OC 225418650 FFUDQNVCBJVKDP-VIFPVBQESA-N 300.152 2.479 30 40 DEEB Cc1cc(=O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(O)o1 100555171 BWIHHXYVXJVQHQ-AATRIKPKSA-N 301.254 2.458 30 40 DEEB N#CCCSc1ccccc1NC(=O)[C@H]1CCS(=O)(=O)C1 78568799 NCMOCYBINYGABG-NSHDSACASA-N 324.427 2.066 30 40 DEEB N#Cc1ccc(OC2CN(S(=O)(=O)c3cccs3)C2)cc1 97141761 LESBNHXBNYYPEM-UHFFFAOYSA-N 320.395 2.072 30 40 DEEB Cc1nn(Cc2cc(-c3ccccc3)on2)c(=O)c(C#N)c1C 24789291 WQKQBGMFFOTELM-UHFFFAOYSA-N 306.325 2.435 30 40 DEEB C[C@@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 25499521 AIJHGNKEVVLCRP-GHMZBOCLSA-N 307.781 2.259 30 40 DEEB Cc1cc(F)ccc1CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N 225754445 HTHVCHQUHQBOMP-LBPRGKRZSA-N 313.398 2.045 30 40 DEEB C[C@H]1C[C@@H](CN=C(N(C)C)N(C)C)CN1Cc1ccccc1 97229345 SKFBZMQGPWJUIW-RDJZCZTQSA-N 302.466 2.376 30 40 DEEB CC(C)(C)[S@](=O)CCNC(=O)Nc1ccc(F)cc1C#N 96459641 RECONSXZYHZCTM-NRFANRHFSA-N 311.382 2.366 30 40 DEEB O=C([C@H]1O[C@@H]1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 49181747 VOXQNTWMJFAWIA-HMQGTJFBSA-N 301.342 2.208 30 40 DEEB biogenic,in-vitro N#Cc1c(Br)cncc1I 59099492 XIYBEKNIPBGYAX-UHFFFAOYSA-N 308.904 2.320 30 40 DEEB C=C(Br)CNC(=O)N[C@H](C)c1c(C)nn(C)c1C 69663750 NFHLVBYTUCDPGU-MRVPVSSYSA-N 315.215 2.306 30 40 DEEB CC(=O)c1ccc(NC(=O)C(=O)[C@@H](C#N)CC(C)(C)C=O)cc1 5713110 QNEAMJKVEWSQEJ-CYBMUJFWSA-N 314.341 2.152 30 40 DEEB O=C1Nc2ccccc2[C@H]1/C=N\OCc1nnsc1Cl 100920846 YKGKTSPGMURKRR-PQQJQZLFSA-N 308.750 2.430 30 40 DEEB C=C(C)CN(Cc1nc(=O)c2ccccc2[nH]1)C[C@@H]1CCCO1 53065935 TWMYMTDSJQJTLF-AWEZNQCLSA-N 313.401 2.480 30 40 DEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1 9262157 DVEXWGMOZHBGTL-WFASDCNBSA-N 304.309 2.423 30 40 DEEB C#Cc1cccc(NC(=O)C(=O)N(C)Cc2csc(C)n2)c1 65641060 CAGSJFBBNAAPMJ-UHFFFAOYSA-N 313.382 2.030 30 40 DEEB C=CCNC(=O)Cc1csc(NC(=O)c2cccs2)n1 9592767 DNAIDKAWOUROBY-UHFFFAOYSA-N 307.400 2.302 30 40 DEEB CCO[C@@H]1CCCN(C(=O)[C@H](C)Oc2ccccc2C#N)C1 71825619 ZDDHDQATYRSKED-DZGCQCFKSA-N 302.374 2.353 30 40 DEEB Cc1cc(OCC(=O)N(C)C2(C#N)CCCCC2)nnc1C 71884030 HXVXNSLWNQEFPO-UHFFFAOYSA-N 302.378 2.157 30 40 DEEB CC(C)[C@H](C#N)N1CCN(c2ncnc3cc(F)ccc23)CC1 71920547 BHPJYUKOSHDZGF-INIZCTEOSA-N 313.380 2.439 30 40 DEEB C=CCCCn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O 95960137 WDJKAMJDSLWPGK-UHFFFAOYSA-N 313.279 2.080 30 40 DEEB COC(=O)[C@H](c1cccc(C#N)c1)N1CCC[C@H](c2ncc[nH]2)C1 95964363 VMEJVALDIXOOLE-HOTGVXAUSA-N 324.384 2.375 30 40 DEEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc2c(c1)OCCO2 409098918 MSMYEBWLOQSWDK-CXUHLZMHSA-N 300.274 2.207 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1ccc2oc(=O)ccc2c1 41091923 DCPGDHCKNJUCLO-UHFFFAOYSA-N 305.355 2.156 30 40 DEEB Cc1ncsc1C(=O)NCCN[C@@H](C)c1cccc(C#N)c1 96493449 OGCNGCFBKYTHDE-NSHDSACASA-N 314.414 2.404 30 40 DEEB C/N=C(\NCCc1csc(C)n1)NCC(C)(C)SC 95406235 NSONEINQXOLGPL-UHFFFAOYSA-N 300.497 2.301 30 40 DEEB C[C@H]1c2cccn2CCN1S(=O)(=O)c1ccc(C#N)cc1 7214556 KPFYMXCYGUXJOA-LBPRGKRZSA-N 301.371 2.125 30 40 DEEB CCOc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)ccc1O 75915 HLKOUKRYLRMQNC-VXLYETTFSA-N 311.341 2.323 30 40 DEEB C=CCN1C(=O)/C(=C/c2ccc(SC)cc2)C(=O)NC1=S 447230 XVNQEDZPUDDVHY-FMIVXFBMSA-N 318.423 2.221 30 40 DEEB CS(=O)(=O)c1cccc(C(=O)OCc2ccc(C#N)cc2)c1 3409809 ZSUFSKLTKKQRCI-UHFFFAOYSA-N 315.350 2.319 30 40 DEEB N#C[C@@H](C(=O)Cn1ccccc1=O)c1ccc(C(F)(F)F)cn1 41554864 GNOQAZQIXPNIRV-LLVKDONJSA-N 321.258 2.139 30 40 DEEB C=C(C)CNC(=S)N1CCN(c2ccccc2OC)CC1 6238180 LETXRPGBKGMMPH-UHFFFAOYSA-N 305.447 2.268 30 40 DEEB COc1ccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1 100903283 GJKBCLTYSFQBPH-JTQLQIEISA-N 300.318 2.103 30 40 DEEB N#Cc1ccc(OC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 23997062 YJKLYJFBHLGEQH-UHFFFAOYSA-N 320.304 2.431 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nc(NC)c2ccccc2n1 26593500 AMMQXWZFOXGXPE-JTQLQIEISA-N 302.403 2.454 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 7052008 UTDYIYOYQKFIHU-UHFFFAOYSA-N 302.311 2.088 30 40 DEEB COCCN(C)CCCNc1nc(C(F)(F)F)ccc1C#N 71908973 BXVMJONNDHQALQ-UHFFFAOYSA-N 316.327 2.352 30 40 DEEB CC#CC(=O)NC1(c2ccccc2)CN(C(=O)OC(C)(C)C)C1 1520474780 GYNCSESFWHGOQI-UHFFFAOYSA-N 314.385 2.272 30 40 DEEB CCN(CC(F)(F)F)C(=O)[C@H]1CCCN([C@@H](C)CC#N)C1 75503992 DPDCZUBSIBLIQW-RYUDHWBXSA-N 305.344 2.411 30 40 DEEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(N)C#N)cc1 242649118 RUWGGRWSZFLMLO-GVDBMIGSSA-N 312.394 2.156 30 40 DEEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cnn(C)c1 58180323 UDDMXXCCUNZDPY-AATRIKPKSA-N 302.330 2.342 30 40 DEEB O=c1cn[nH]c(=S)n1/N=C/c1ccc(Cl)c(Cl)c1 936718 RHOXEGSDFOVUOK-LNKIKWGQSA-N 301.158 2.490 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)C=C(C)C)cc1 4683683 IRTUEINVWGZHNJ-LFIBNONCSA-N 309.391 2.265 30 40 DEEB C=CCNC(=O)C1(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)CCCCC1 100794231 OANNIWQKXPLITC-KKUMJFAQSA-N 302.418 2.320 30 40 DEEB COc1cc(C#N)ccc1OCc1cc(=O)n2ccccc2n1 18034635 JRRJIJLSGKWTDG-UHFFFAOYSA-N 307.309 2.154 30 40 DEEB N#Cc1ccc(OCC(=O)N2CCCC[C@H]2Cn2cccn2)cc1 69972734 OCLLPNJJSKCVOH-INIZCTEOSA-N 324.384 2.215 30 40 DEEB O=C1N[C@@H](c2ccc(O)cc2)C(C(=O)c2cccs2)=C1O 4453208 CZIVNLLSQDOXDK-LBPRGKRZSA-N 301.323 2.320 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1 6623211 JPPCYICKYMOZGS-UHFFFAOYSA-N 303.299 2.267 30 40 DEEB CCOC(=O)/C(=N\O)c1c(C)nn(-c2ccc(F)cc2)c1C 4801774 QZLRGQORTLZBCZ-JXAWBTAJSA-N 305.309 2.370 30 40 DEEB Cc1nc(C)c(C#N)c(SCCCNC(=O)C(F)(F)F)n1 96475793 GIOLUYOJNKLOIZ-UHFFFAOYSA-N 318.324 2.126 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC[C@H](N3CCCC3=O)C2)c1 69706479 JMJOFZRIQMCSJG-HNNXBMFYSA-N 312.373 2.177 30 40 DEEB CCCCCCCNC(=O)c1c(O)n2cccc(C)c2nc1=O 226822436 OWWLDIUNDNQEKJ-UHFFFAOYSA-N 317.389 2.409 30 40 DEEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)c1ccc[nH]1)CC2 96217913 MHROQRGYUVORMM-KRWDZBQOSA-N 301.390 2.188 30 40 DEEB CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nnnn21 151004 PSDRLEPQZIMGAX-OAHLLOKOSA-N 311.345 2.094 30 40 DEEB N#Cc1ccc(CS(=O)(=O)/N=C(\O)C2=COCCC2)cc1 76759574 IIFXAVVCLNBKRG-UHFFFAOYSA-N 306.343 2.039 30 40 DEEB N#Cc1ccccc1OC/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53524705 PYTWKYOWVITONK-UHFFFAOYSA-N 320.312 2.405 30 40 DEEB CN(C)CC[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100716345 BVKFXPKXEGSBAJ-DAYGRLMNSA-N 311.490 2.382 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)Cc2ccccc2F)c1 3271076 GOHRMEWWVYJLBS-UHFFFAOYSA-N 312.300 2.422 30 40 DEEB N#Cc1ccc(NC(=O)NCCCN2CCCC2=O)cc1Cl 58328974 XVQWIVUVMDXVKM-UHFFFAOYSA-N 320.780 2.346 30 40 DEEB C=CCC[C@H](O)CN1CCC[C@H](C(=O)N2CCC(C)CC2)C1 110684237 QIAYZXQBELYIIY-IRXDYDNUSA-N 308.466 2.284 30 40 DEEB Cn1c(SCC(=O)N[C@](C)(C#N)C2CC2)nc2ccccc21 8808121 JXXXYBPDHKTFIA-MRXNPFEDSA-N 314.414 2.474 30 40 DEEB N#Cc1ccc(COC(=O)c2ccc(-n3cncn3)cc2)cc1 7278849 SASDOXMPWHIWKC-UHFFFAOYSA-N 304.309 2.496 30 40 DEEB C=CCOc1ccc(/C=N/n2c(C)nnc2S)cc1OC 8227866 QWBGOYLHHNSPMM-OQLLNIDSSA-N 304.375 2.331 30 40 DEEB Cn1cc(COc2ccc(OC(=O)c3c[nH]c(C#N)c3)cc2)cn1 97049027 XANQIHYSWKSLSD-UHFFFAOYSA-N 322.324 2.418 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 222372819 AVKFOVRIWNSBHF-SLVQYKKWSA-N 306.365 2.382 30 40 DEEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCCC1 226278560 WEOMELXAACOCGD-UHFFFAOYSA-N 310.357 2.048 30 40 DEEB CC[C@@]1(C)NC(=O)N(/N=C/C=C/c2ccccc2OC)C1=O 20934835 WDVOMVDHSGYROV-ATZLLEMFSA-N 301.346 2.415 30 40 DEEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4cccnc4)cnc3c2c1 499634 HVNIXGUTUJSBCZ-AWQFTUOYSA-N 303.325 2.463 30 40 DEEB O=[N+]([O-])c1ccc(S(=O)(=O)OCC(F)(F)C(F)F)cc1 3037131 GYWFQVZCNWOSHV-UHFFFAOYSA-N 317.216 2.201 30 40 DEEB C[C@@H](C#N)CNS(=O)(=O)c1ccc(Br)c(F)c1 96451074 HWHCSORAQBEPIN-ZETCQYMHSA-N 321.171 2.026 30 40 DEEB C=CCNS(=O)(=O)c1ccc(NC(C)(C)C)c(C(=O)O)c1 217567587 GVSHRQVENXIPGR-UHFFFAOYSA-N 312.391 2.060 30 40 DEEB CC[C@H]1C(=O)N(CC)C/C1=N\S(=O)(=O)c1ccc(C)cc1 1283084 QHRJWNPCCGRFFB-ZPTIMJQQSA-N 308.403 2.013 30 40 DEEB C[C@H]1Cc2ccccc2N1C1=NC(=O)[C@@H](C#N)C2(CCCC2)N1 14608375 RXONWEYRZJIXMA-GXTWGEPZSA-N 308.385 2.376 30 40 DEEB Cc1ccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)cc1 2664525 WAOVSJTZGSXHTN-UHFFFAOYSA-N 308.337 2.340 30 40 DEEB Cc1c(C(=O)N2CCOCC2)oc2c1/C(=N\O)CC(C)(C)C2 100931422 HRRJOCPIDSRZDC-BOPFTXTBSA-N 306.362 2.211 30 40 DEEB Cc1ccc(C)n1-c1ccc(C(=O)n2ncc(C#N)c2N)cc1 58423708 LXOALUUJYNUZEB-UHFFFAOYSA-N 305.341 2.433 30 40 DEEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1ccccc1F 2214592 BZQOXSQYQJQWHC-UHFFFAOYSA-N 322.343 2.414 30 40 DEEB COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(C)c1 409350870 URRVHHAVIXHNJH-UHFFFAOYSA-N 309.325 2.301 30 40 DEEB C[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48535726 SQPNJVCTWPTQBC-ONGXEEELSA-N 311.359 2.149 30 40 DEEB COC(=O)COc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O 5217023 QGZAGHACVJKVTG-CHHVJCJISA-N 311.293 2.250 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccncc1 5895854 KHGDZUXBYFGCCV-MHWRWJLKSA-N 309.778 2.438 30 40 DEEB C=CCSCC(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O 71894206 AXOIDAFCVYAWCW-GFCCVEGCSA-N 324.833 2.481 30 40 DEEB COCCN(Cc1cccnc1)C(=O)NCc1ccc(C#N)cc1 69766320 OVUVGZZALDSMFZ-UHFFFAOYSA-N 324.384 2.311 30 40 DEEB Cc1cnn([C@@H](C)[C@@H](C)NCC(=O)Nc2sccc2C#N)c1 75133957 RWQAQIHMAQCYFE-NEPJUHHUSA-N 317.418 2.303 30 40 DEEB N#CCCn1ncc2c(N3CCc4sccc4C3)ncnc21 97200075 IJEZKYHGDLKBSP-UHFFFAOYSA-N 310.386 2.364 30 40 DEEB C=CCOC[C@@H]1CN(Cc2nccs2)Cc2ccnn2C1 96189013 JHKJKHDSGZBZCW-CYBMUJFWSA-N 304.419 2.174 30 40 DEEB C=C(Cl)CN1CCO[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 96473848 SZHKOUQQFILSNG-NEPJUHHUSA-N 304.818 2.353 30 40 DEEB CSc1nsc(N/N=C/c2c(C)nn(C)c2F)c1C#N 252483189 DWXKRZDLWLUZCT-LHHJGKSTSA-N 310.383 2.364 30 40 DEEB N=C(N/N=C/c1ccccc1F)N/N=C/c1ccccc1F 5583370 MQCNYQOOJVMJDK-LQGKIZFRSA-N 301.300 2.447 30 40 DEEB C#CCNC(=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 40511851 VANOSMBDWQWPIB-MRXNPFEDSA-N 308.385 2.241 30 40 DEEB N#Cc1ccccc1OCC(=O)NCCCOCc1ccco1 53849882 UTCZLLOPFWJFIT-UHFFFAOYSA-N 314.341 2.253 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)/C=C/c1cccc(OC2CCCC2)c1 102766724 VIFBYMKQWZXEKH-ZNFPLGDCSA-N 312.369 2.476 30 40 DEEB C#CCN1CCC(C(=O)N[C@H](C)COc2ccccc2C)CC1 65520695 UZMLLTYQPVAMPS-MRXNPFEDSA-N 314.429 2.224 30 40 DEEB N#CCc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1 15030455 CHQKKNUSYIRHII-UHFFFAOYSA-N 307.309 2.336 30 40 DEEB OC1CCC(N/C(=N/C2CC2)NCc2ccccc2F)CC1 73383147 BBMMHKVMBOWWLO-UHFFFAOYSA-N 305.397 2.327 30 40 DEEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)COC)cc1 225655275 HVILDALECARAIC-JYJNAYRXSA-N 307.415 2.306 30 40 DEEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2OC(F)F)C1=O 3528090 UMBFJEFWQLABMI-CNGOAVBNSA-N 311.288 2.342 30 40 DEEB O=C1CC(c2ccccc2)CC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1 8992635 IUNLNDBZWQYFPN-GJZGRUSLSA-N 310.397 2.418 30 40 DEEB C=C(C)CN(CC)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1 92837737 HMXHUTPMTFFZHX-UHFFFAOYSA-N 315.377 2.001 30 40 DEEB N#Cc1cccc(OCCN2CCCC[C@H]2Cn2cncn2)c1 71876403 ADJQARSCDMRQHO-INIZCTEOSA-N 311.389 2.083 30 40 DEEB C=CCc1ccc(OCC(=O)NCC(F)(F)F)c(OC)c1 49890251 CQJGGNNMSOUNMX-UHFFFAOYSA-N 303.280 2.481 30 40 DEEB Cc1nccn1CCCNC(=O)NCc1cc(C#N)ccc1F 96439215 LIFOGZCDFLMGQX-UHFFFAOYSA-N 315.352 2.092 30 40 DEEB C=CCOCc1ncn2c1CN(Cc1nccs1)CCC2 96058993 WTBFLOPNRBLHCG-UHFFFAOYSA-N 304.419 2.448 30 40 DEEB CC[C@@H](O)CN(CC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1 58343423 BFUUOEQTDHHUKG-AEFFLSMTSA-N 317.433 2.318 30 40 DEEB CCn1ncc(/C=N/n2c(SC)nnc2C(F)F)c1C 2789967 HJJWFGHYNLFXBB-GIDUJCDVSA-N 300.338 2.345 30 40 DEEB CCN1N=C(C)[C@H]([C@@H](c2ccccc2OC)C(C#N)C#N)C1=O 5398261 WEGJWPWNCGOQQB-HZPDHXFCSA-N 310.357 2.296 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@H]2c1ccc(F)cc1 100254871 HGUICGRCMLBSGF-STQMWFEESA-N 318.308 2.332 30 40 DEEB N#Cc1ccnc(N2CCN(C(=O)/C=C/c3cccs3)CC2)c1 31077765 XQRBUFFCHZQVAU-ONEGZZNKSA-N 324.409 2.377 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 366892 YLPQNPBTLBYVEX-GFCCVEGCSA-N 310.357 2.400 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc(Cl)cc(OC)c2O)C1=O 564252 OXZKDUNTOBSBOJ-UXBLZVDNSA-N 308.721 2.133 30 40 DEEB Cc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)cc1 4855496 RVGUOGKHOQIMIO-LDADJPATSA-N 311.389 2.376 30 40 DEEB CCCN1CNC(=Nc2nc(C)c3cc(C)c(C)cc3n2)NC1 19320557 LRQUXVIHQKOVRD-UHFFFAOYSA-N 312.421 2.362 30 40 DEEB C[C@@H](C#N)CN(C)Cc1nc(COc2ccc(F)cc2)no1 71824940 JZXLWQWITSVYCQ-NSHDSACASA-N 304.325 2.379 30 40 DEEB Cn1cccc1/C(O)=N/S(=O)(=O)/C=C/c1ccc(F)cc1 95407458 YBLJNKPHBJXLBC-CSKARUKUSA-N 308.334 2.470 30 40 DEEB CC(=O)Nc1nc(C(=O)[C@H](C#N)c2ccc(F)cn2)cs1 76094847 OXSMSHRIMXKBNP-SECBINFHSA-N 304.306 2.126 30 40 DEEB Cc1cc(F)ccc1CN(C)S(=O)(=O)N(C)[C@H](C)CC#N 225754473 HTHVCHQUHQBOMP-GFCCVEGCSA-N 313.398 2.045 30 40 DEEB C=CCO[C@@H]1CCN(C(=O)[C@H]2CCOC2)[C@H]1Cc1ccccc1 96200090 MAXYAKLAGPEEOW-OKZBNKHCSA-N 315.413 2.438 30 40 DEEB Cn1ccnc1S[C@@H]1CCN(c2sccc2C#N)C1=O 96459428 ZIBMKIGMLXVEOT-SNVBAGLBSA-N 304.400 2.251 30 40 DEEB C=CCOC[C@@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccncc2)O1 96186075 QSTQZKYJFKIVTB-JYJNAYRXSA-N 302.374 2.046 30 40 DEEB CCC(CC)[C@H]1CCN(/C(=N/C)NCc2nncn2CC)C1 95407167 MSWRJQNTMTUWGZ-AWEZNQCLSA-N 306.458 2.132 30 40 DEEB CC(=O)N1CCc2c(sc(NC(=O)c3ccco3)c2C#N)C1 4275190 SSARGDVAZWJZGC-UHFFFAOYSA-N 315.354 2.370 30 40 DEEB C[C@H]1CN(C(C)(C)CNC(=O)c2cccc(C#N)c2)C[C@H](C)O1 21049533 KVUBJSVBQVXDBC-KBPBESRZSA-N 315.417 2.176 30 40 DEEB N#CCCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 32900888 BLWMZKBPZRXUPJ-UHFFFAOYSA-N 300.358 2.266 30 40 DEEB C[C@@H]1C[C@H]1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 106819373 ZRUPTESCJIVFII-DAXOMENPSA-N 301.365 2.191 30 40 DEEB C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(CC)cc1 13843475 QGCLUTKWHPHNIX-PFONDFGASA-N 324.427 2.055 30 40 DEEB O=C(O)COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 6210372 TUHJUZJVZIVRCS-RQZCQDPDSA-N 310.313 2.472 30 40 DEEB Cc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2Cl)cn1 96001938 FWMGYJFALWFTAH-UHFFFAOYSA-N 321.789 2.394 30 40 DEEB C[C@H](CC[C@@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 70009206 UVJUHRVCRGLROY-CJNGLKHVSA-N 322.430 2.325 30 40 DEEB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1/C=N/O 72224689 JAFJXLLMUYIXBL-GZTJUZNOSA-N 320.393 2.255 30 40 DEEB C[C@@H]1CCc2[nH]c3ccc(/C(O)=N/CCn4ncnn4)cc3c2C1 328707401 ATNFXEOXEXKLBW-LLVKDONJSA-N 324.388 2.284 30 40 DEEB CC[C@H](/C(=N/O)c1ccc(Br)cc1)S(C)(=O)=O 96524552 JUMOSLJAUNBXLR-IMTQZCPYSA-N 320.208 2.451 30 40 DEEB O=C(C#Cc1ccccc1)NCc1nnc(C2CC2)n1C1CC1 97095041 DQYNDTNNXVHFLT-UHFFFAOYSA-N 306.369 2.158 30 40 DEEB C=CCC1(C(=O)N2CCC([C@@H]3OCC[C@@H]3C(=O)O)CC2)CCC1 263228479 RUXHKLJCMMRDCP-GJZGRUSLSA-N 321.417 2.461 30 40 DEEB Cn1cc(C[C@@H]2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)cn1 97144995 AARWPMNTBPIFRK-LBPRGKRZSA-N 311.345 2.269 30 40 DEEB Nc1ccc(S(=O)(=O)N/N=C\C=C/c2ccccc2)cc1 17284216 CCAWTRFXWICADL-WDIKYNTMSA-N 301.371 2.246 30 40 DEEB Cc1cc(C)nc(N/N=C/c2ccc(N3CCOCC3)s2)n1 5158283 CLQSDRUWAWHQAW-MHWRWJLKSA-N 317.418 2.438 30 40 DEEB COC1=CC[C@]23C(=O)C=CC(=O)[C@@]2(C1)C(=O)c1ccccc1C3=O 1755480 KVBXFYXRVAOCTA-MOPGFXCFSA-N 322.316 2.071 30 40 DEEB C/C(CCc1ccc2c(c1)OCO2)=N\Nc1nc(C)cc(=O)[nH]1 20754194 ABBNTMOBFUWULO-VXLYETTFSA-N 314.345 2.228 30 40 DEEB CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1cccc(F)c1 4682454 APGOBHKIWZQIMF-RVKFIKGJSA-N 308.334 2.465 30 40 DEEB Cc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2Cc1ccccc1 8682599 OVFYQCXMQVXJSG-CYVLTUHYSA-N 324.409 2.079 30 40 DEEB COC(=O)c1ccccc1NS(=O)(=O)c1ccccc1C#N 9606279 RFINSMVZZBCWKN-UHFFFAOYSA-N 316.338 2.146 30 40 DEEB Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)N2CCCC2)cc1 225857851 VAGBJYHUCUCRTG-UHFFFAOYSA-N 322.412 2.464 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccncc1)C2 96039634 HHJULLFLZYJLIO-WMZOPIPTSA-N 316.401 2.296 30 40 DEEB Cc1cc(NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)ncn1 1888853744 BKMSCCWYABVOAC-UHFFFAOYSA-N 321.384 2.373 30 40 DEEB CN(C)CC[N+](C)(C)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 105975402 BVKFXPKXEGSBAJ-IIDMSEBBSA-N 311.490 2.382 30 40 DEEB N#Cc1cc(NCCN2C(=O)CCC2=O)ccc1C(F)(F)F 97144859 SPKUAGZZPRGBHQ-UHFFFAOYSA-N 311.263 2.138 30 40 DEEB C=CCNC(=O)NC[C@@H](O)COc1cccc(Cl)c1Cl 65609372 TZKPNZLPSPNOOY-SECBINFHSA-N 319.188 2.218 30 40 DEEB C[C@@H](C[C@@H](O)c1ccco1)NC(=O)NCC#Cc1ccccc1 95413364 DQUSIGYRIJVSCA-GOEBONIOSA-N 312.369 2.443 30 40 DEEB C=C(C)COCCNC(=O)c1ccc(Br)c(O)c1 96486936 FNVWYSJQCMANHO-UHFFFAOYSA-N 314.179 2.477 30 40 DEEB C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(N)=S 5222939 DNYKZINKXJQZFL-CNHKJKLMSA-N 318.324 2.243 30 40 DEEB Oc1c(Br)cc(Cl)cc1/C=N/n1cnnc1 5425679 OCXNJMJXOMCAEU-LZWSPWQCSA-N 301.531 2.282 30 40 DEEB CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1 1888843139 LGIRNOYTPRMHCG-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB C=CCOc1ccc(CN(C)C[C@H](C)CS(C)(=O)=O)cc1 79097997 KOTQLIIEPCTZKD-AWEZNQCLSA-N 311.447 2.364 30 40 DEEB COc1ccc(OC)c(/C=N/NS(=O)(=O)c2ccccc2)c1 2801555 YQHJBBCDBQJUFJ-LFIBNONCSA-N 320.370 2.016 30 40 DEEB C[C@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CCO1 24032195 FFMATRQPNGMKBB-NSHDSACASA-N 319.430 2.158 30 40 DEEB C#CCN/C(=N/CC)NC[C@@H]1CCCN(C)[C@@H]1c1cccs1 81991416 NVFMUUWRMIQZQH-HOCLYGCPSA-N 318.490 2.319 30 40 DEEB C#CC[C@H](OC(=O)[C@@H]1CCCN(C(=O)OC)C1)c1ccccn1 69440876 QJFFNFJDHQKRSD-HIFRSBDPSA-N 316.357 2.168 30 40 DEEB N#Cc1ccc(F)c(CN2CCN(Cc3cscn3)CC2)c1 71826837 RQBWTRKJLAPMJJ-UHFFFAOYSA-N 316.405 2.472 30 40 DEEB N#Cc1ccnc(NC[C@]2(O)CCc3ccccc32)c1[N+](=O)[O-] 96483648 ACFONHHJDGYORJ-MRXNPFEDSA-N 310.313 2.107 30 40 DEEB O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccccc1 1393052 SFPXTFGHYXTMNY-NTCAYCPXSA-N 321.379 2.487 30 40 DEEB C=CCN1CCN([C@H](CC)c2nnnn2C2CCCC2)CC1 19500597 NMRXXRLRGPORGV-OAHLLOKOSA-N 304.442 2.043 30 40 DEEB CCc1n[nH]c(=O)c(CNc2ncc(C#N)cc2Cl)c1CC 79111719 OMUHVPBXWJVDIK-UHFFFAOYSA-N 317.780 2.427 30 40 DEEB N#Cc1ccccc1COC(=O)CN1C(=O)COc2ccccc21 19042059 UJCCITSBBAFXEO-UHFFFAOYSA-N 322.320 2.027 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@]12Nc3ccccc3[C@@]1(O)CCO2 14684758 ALNKTVLUDWIWIH-BHHKEHIISA-N 312.413 2.313 30 40 DEEB biogenic CC(C)CN(CCC#N)C[C@H](O)COc1ccc(CC#N)cc1 8327633 NEOQCNUIPBABBJ-KRWDZBQOSA-N 315.417 2.364 30 40 DEEB N#Cc1c(CN2CCCC[C@@H]2Cn2cncn2)cn2ccccc12 69702754 MKAKFXKDGOCABL-MRXNPFEDSA-N 320.400 2.457 30 40 DEEB Cn1cc(CCCN2CCN([C@H](C#N)c3ccccc3)CC2)cn1 89755624 DBZWPKOIRBPLEM-LJQANCHMSA-N 323.444 2.235 30 40 DEEB N#CC(=O)Nc1ccc(Cc2ccc(NC(=O)C#N)cc2)cc1 216203459 ANKNJSXSXLOWNN-UHFFFAOYSA-N 304.309 2.202 30 40 DEEB C=CCNC(=S)Nc1nc(OC)cc(N2CCCC[C@@H]2C)n1 225923606 PRSKIVQIGNFTEQ-NSHDSACASA-N 321.450 2.336 30 40 DEEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(O)c(O)c1 49547629 PXEYQNYJKHBBLC-INIZCTEOSA-N 322.324 2.188 30 40 DEEB N#Cc1ccnc(NCCCS(=O)(=O)Cc2ccccc2)c1 283558318 NDJSEYHTKYOQND-UHFFFAOYSA-N 315.398 2.370 30 40 DEEB CCn1cc2c(n1)[C@H](COC)CN(C(=O)C1(C#N)CCCC1)C2 1614948483 KYYJQNWQAGZINY-AWEZNQCLSA-N 316.405 2.059 30 40 DEEB COc1ccccc1CN(C)CC(=O)NC1(C#N)CCCCC1 40460835 GJWRCVHVUVYDOX-UHFFFAOYSA-N 315.417 2.470 30 40 DEEB C=CCNC(=O)N[C@@H](C)c1ccc2c(c1)O[C@H](CC)C(=O)N2 78953557 GPAPHNZPHPRPRH-GXFFZTMASA-N 303.362 2.342 30 40 DEEB COc1ccc(N2C(=O)[C@H](CC(=O)O)S/C2=C\C(C)=O)cc1 3296283 PDHXMLKBOAKSBV-BPLGCGBFSA-N 321.354 2.049 30 40 DEEB CCOc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1O 7281571 BETPHPTWIZNWIJ-VXLYETTFSA-N 311.341 2.323 30 40 DEEB N#Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1 69200849 LGMBNQYFNOZKFM-UHFFFAOYSA-N 301.346 2.175 30 40 DEEB Cc1nc(C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)ccc1C#N 84028705 OLEYUNZCNZISMM-CQSZACIVSA-N 323.356 2.499 30 40 DEEB O=c1[nH]c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2ccccc12 39370594 AOMKTHLRMJOYSR-CXUHLZMHSA-N 309.285 2.277 30 40 DEEB COc1ccc(CN2CC(=O)C(c3nc(C)cs3)=C2N)cc1 13690649 XRZWKDZZUITAAJ-UHFFFAOYSA-N 315.398 2.172 30 40 DEEB CCN(C(=O)CO/N=C(/N)c1cccs1)c1ccccc1 78534679 AYCXTRICDRHQTI-UHFFFAOYSA-N 303.387 2.438 30 40 DEEB Cc1nc(/C=C/C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cs1 104055732 KLQBZTUCYUEBRW-FYJFLYSWSA-N 312.354 2.207 30 40 DEEB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCc1ccccc1C#N)CS2 27258472 KMLJTOZCEHFKKR-CZUORRHYSA-N 316.382 2.055 30 40 DEEB CCN(CCC(=O)N(CC#N)CC#N)[C@@H](C)c1ccc(F)cc1 58342397 MNEMLJMIBRXUQH-AWEZNQCLSA-N 316.380 2.474 30 40 DEEB Cc1c(Cl)cccc1N/N=C(\C(=O)N1CCCC1)C(N)=S 4468959 WUYYFYLBQBPFJY-PDGQHHTCSA-N 324.837 2.325 30 40 DEEB COc1ccc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC 6857155 MRVWDNAHKCZJAY-CQSZACIVSA-N 306.387 2.086 30 40 DEEB N#Cc1cc(NCC(=O)N2CCc3ccccc32)ccc1[N+](=O)[O-] 97379594 VMVLTSKSKZNSRS-UHFFFAOYSA-N 322.324 2.468 30 40 DEEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1O 409232339 NXZWPTVUZOPRTN-UKTHLTGXSA-N 316.357 2.432 30 40 DEEB CCN1C[C@@H](C(=O)Nc2ccccc2SCCC#N)CC1=O 78568848 RAJVRWCXGSNUOW-LBPRGKRZSA-N 317.414 2.499 30 40 DEEB N/C(Cc1ccccc1)=N/OCC(=O)N1CCCCCCC1 79862277 ODSKJJKZNLPNQA-UHFFFAOYSA-N 303.406 2.311 30 40 DEEB N#Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 1514849 KTPIXBKGTXWTIV-UHFFFAOYSA-N 311.366 2.460 30 40 DEEB N#Cc1cc(NCCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-] 97144755 FIOMWCWMPOXANL-UHFFFAOYSA-N 310.313 2.220 30 40 DEEB N#Cc1ccsc1NC(=O)Cn1cnc2sccc2c1=O 6881116 BWYYPQVFNHYHJK-UHFFFAOYSA-N 316.367 2.030 30 40 DEEB COc1ccc([C@@H](CO)NC(=O)Nc2cccc(C#N)c2)cc1 69557346 VMXZINXXRLURRZ-MRXNPFEDSA-N 311.341 2.422 30 40 DEEB C=CCNC(=O)N(CC=C)[C@H](C)c1cccc(-n2cnnn2)c1 96404934 YJGSEAWARBHLDC-CYBMUJFWSA-N 312.377 2.107 30 40 DEEB CCO[C@H]1C[C@@H](O)C12CCN(c1ccc(Cl)c(C#N)n1)CC2 95400826 ZKBGFRMSGLWLBP-KGLIPLIRSA-N 321.808 2.363 30 40 DEEB Cc1ccc([N+](=O)[O-])cc1C(=O)NC1(C#N)CCSCC1 95975156 BRAXSYUKBGXGSG-UHFFFAOYSA-N 305.359 2.422 30 40 DEEB COCc1cccc(S(=O)(=O)N(C)[C@@](C)(C#N)C2CC2)c1 194812289 PHHPBNHJJDDDDB-HNNXBMFYSA-N 308.403 2.146 30 40 DEEB CN(C)Cc1cncc2c1CCN(C(=O)c1cccc(C#N)c1)C2 248124926 OFGGCUSTNWIPLM-UHFFFAOYSA-N 320.396 2.213 30 40 DEEB CCc1nn(C)cc1N[C@@H]1CCN(c2sccc2C#N)C1=O 274938067 QMIJVWZIVWVKQG-GFCCVEGCSA-N 315.402 2.133 30 40 DEEB C[C@](C#N)(NC(=O)c1cc(C(N)=O)cs1)C1CCCCC1 79355532 BRTBMRYCYAJJFO-OAHLLOKOSA-N 305.403 2.439 30 40 DEEB Nc1ccc(S(=O)(=O)N/N=C\C=C\c2ccccc2)cc1 17284219 CCAWTRFXWICADL-RPECDIRHSA-N 301.371 2.246 30 40 DEEB C=CCOC1[C@H]2CCC[C@H]1CN(C(=O)CCc1cncnc1)C2 1565547380 OVSIMNJCDKAZAN-HOTGVXAUSA-N 315.417 2.239 30 40 DEEB C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(CC)cc1 100972963 QGCLUTKWHPHNIX-CCEZHUSRSA-N 324.427 2.055 30 40 DEEB CC(C)[C@H](CCO)NCC(=O)Nc1ccc(C#N)c(Cl)c1 97141051 GAHGTEXLBWVVNK-AWEZNQCLSA-N 309.797 2.147 30 40 DEEB N#Cc1ccc(CNC[C@H](O)COc2ccc(F)cc2)cc1 48367640 MMHPWLKNVMBTAS-INIZCTEOSA-N 300.333 2.227 30 40 DEEB COc1cccc(/C(C)=N/NS(=O)(=O)c2ccccc2)c1 17031060 MPFCDADBXQVQJE-FOWTUZBSSA-N 304.371 2.398 30 40 DEEB COc1ccc(/C=N/OCc2ccc(C(N)=O)cc2)cc1OC 14314417 QXDFFYAAGQHTTC-VXLYETTFSA-N 314.341 2.353 30 40 DEEB CC(C)n1cnc(S(=O)(=O)N[C@@H](C#N)c2ccccc2F)c1 92386675 GZPMYQRQXRUSAC-ZDUSSCGKSA-N 322.365 2.146 30 40 DEEB Cn1nc(Br)c2c(N[C@H]3CCC[C@H]3C#N)ncnc21 72312146 JOPACJMRMIPNCG-YUMQZZPRSA-N 321.182 2.230 30 40 DEEB C=CCCS(=O)(=O)N1CC[C@H](N(C)Cc2ccccc2)C1 95420584 QJKHOQNNZRGDJQ-INIZCTEOSA-N 308.447 2.099 30 40 DEEB C#Cc1cccc(NC(=O)NCCCCN2CCC[C@H]2CO)c1 77201341 VKONPCOTGNTILM-KRWDZBQOSA-N 315.417 2.026 30 40 DEEB C=CCN1C(=O)CCCC12CCN(C(=O)c1cccn1C)CC2 96158596 HXCXDOKNWBBVME-UHFFFAOYSA-N 315.417 2.198 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)Cc1ccsc1 96065699 WCVRMLFDZGALEB-DZKIICNBSA-N 307.415 2.252 30 40 DEEB C=CCn1c(COC)nnc1SCC(=O)Nc1ccccc1 20227838 BCLFYQDBJDZEPS-UHFFFAOYSA-N 318.402 2.341 30 40 DEEB CC(C)CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccoc2)n1 101022427 VBMIZXCNGCNIOO-LLVKDONJSA-N 317.370 2.498 30 40 DEEB Cn1cc(B2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)n1 1857794937 XQQAJWWTYUDSRI-UHFFFAOYSA-N 314.194 2.298 30 40 DEEB C#Cc1cccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 32900725 BMDOBHPMRZNOON-CZUORRHYSA-N 300.383 2.060 30 40 DEEB C#CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@@H]1CCc2ccccc21 52845796 PGLLYIKCIBVCID-UYAOXDASSA-N 321.424 2.418 30 40 DEEB CC[C@H](C)Oc1ccccc1/C=C/C(=O)[C@@H](C#N)C(=O)NC 102763994 OWUPBTFKKWCVPP-JMRXXTBOSA-N 300.358 2.332 30 40 DEEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]([N+](=O)[O-])O2 100929306 PJFCXKYEJOIGMV-OCCSQVGLSA-N 304.258 2.319 30 40 DEEB CCc1nn(-c2cc(Nc3ccccc3)ncn2)c(N)c1C#N 8715291 ZMERUFZRAGFDGF-UHFFFAOYSA-N 305.345 2.422 30 40 DEEB CCN1C(=O)/C(=C/c2ccc(OCC#N)c(Cl)c2)NC1=S 409007984 TXPWUOMBUSTUFP-FLIBITNWSA-N 321.789 2.320 30 40 DEEB C[C@@H](CC(=O)Nc1cc(C#N)ccc1O)NC(=O)c1ccccc1 72311691 XVRFTAGGARARQD-LBPRGKRZSA-N 323.352 2.411 30 40 DEEB COc1ccc(CC(=O)NC2(C#N)CCOCC2)c(Cl)c1 96472819 UHBKIVKZWJJOHJ-UHFFFAOYSA-N 308.765 2.080 30 40 DEEB C=CCCO[C@H](C)C(=O)N1CCN(Cc2cccc(O)c2)CC1 96415618 BJFUKRIRBZBUNA-OAHLLOKOSA-N 318.417 2.018 30 40 DEEB N#Cc1cccc(C(=O)N2CCC(Oc3cccnn3)CC2)c1 96119348 VFPAPNAXDVCKMM-UHFFFAOYSA-N 308.341 2.032 30 40 DEEB C=CCc1ccccc1OC[C@@H](O)CN1C[C@@H](C)O[C@H](C)C1 19607506 VHNWBUCAXBKHCL-INMHGKMJSA-N 305.418 2.264 30 40 DEEB COc1ccc(/C=N/NC(N)=S)cc1OCc1ccccc1 41224274 WGINHQMBNLWSHG-VCHYOVAHSA-N 315.398 2.441 30 40 DEEB COc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1OC 101667866 JYCYVBLJGYXFEX-LICLKQGHSA-N 320.370 2.102 30 40 DEEB CC1CC(C#N)(C(=O)NCC(=O)Nc2cccc3cccnc23)C1 79097071 FPYGSUKIHPOVFP-UHFFFAOYSA-N 322.368 2.229 30 40 DEEB C=CCOc1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1 9234962 FYYASFDXWNDWPP-VMPITWQZSA-N 315.285 2.119 30 40 DEEB Cc1ccccc1C(=O)C1=C2SCCN2C(=O)[C@H]1CC(=O)O 103594587 HCTSOGNULPTQPJ-NSHDSACASA-N 317.366 2.069 30 40 DEEB NC(=S)N/N=C/c1cccn1-c1ccc(Br)cc1 4083820 UUTGOIICJDIYNI-OVCLIPMQSA-N 323.219 2.407 30 40 DEEB COc1ccc(/N=C/c2c(CO)cnc(C)c2O)cc1OC 5110625 YQXAXVGJBYJGJA-QGMBQPNBSA-N 302.330 2.356 30 40 DEEB N#Cc1ccc(CN2Cc3ccccc3C[C@@H]2C(N)=O)c(F)c1 14166612 SPAREDQSSGIUFL-QGZVFWFLSA-N 309.344 2.110 30 40 DEEB N#Cc1cnc(NC2CCN(C(=O)C3CC3)CC2)c(Cl)c1 65623088 GVKCQSIZSOOPQS-UHFFFAOYSA-N 304.781 2.420 30 40 DEEB Cc1cnn(C[C@H]2CN(c3cccc(F)c3C#N)CCO2)c1 69454726 XKKDJXCILFDJRG-CYBMUJFWSA-N 300.337 2.108 30 40 DEEB COC(=O)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 408750917 UBFTUSJLXADATO-PXNMLYILSA-N 300.274 2.222 30 40 DEEB Cc1ccn(Cc2nc(Cc3ccc(F)cc3)no2)c(=O)c1C#N 97094720 SFEFAWUKMPJISM-UHFFFAOYSA-N 324.315 2.190 30 40 DEEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(Cc4ccco4)C3)C2)n1 96047650 ZNVAFLWTLLYMGJ-QAPCUYQASA-N 324.384 2.392 30 40 DEEB C=CCN1CCO[C@H]2CCN(C(=O)Cc3ccsc3)CC[C@H]21 248027373 WQMXHAMHMWOCSQ-CVEARBPZSA-N 320.458 2.168 30 40 DEEB CC(C)[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCS1 96428753 MPJHNNSABBZLCE-AWEZNQCLSA-N 310.444 2.320 30 40 DEEB CCOc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1O 3431965 BJIKHHIZKRKOPT-LFIBNONCSA-N 320.370 2.103 30 40 DEEB CC(C)CN1C(=O)/C(=N\NC(=S)NC(C)C)c2ccccc21 101916862 BCOAXACIPBNHSZ-JXAWBTAJSA-N 318.446 2.266 30 40 DEEB CCCNC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)cnn1C 2798154 JXOTUSPSZHZDIN-RQZCQDPDSA-N 315.333 2.219 30 40 DEEB CCc1ccc(C(=O)N2CCCN(c3ncccc3C#N)CC2)o1 55742226 BEXZMNDKXOQPLJ-UHFFFAOYSA-N 324.384 2.461 30 40 DEEB N#Cc1ccc(CN2CCC(N[C@@H]3C=C[C@H](CO)C3)CC2)cc1 97237708 DVYYCSAYCVFUDL-PKOBYXMFSA-N 311.429 2.049 30 40 DEEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC 3984358 ZUVYSAOBMMEBIS-LBPRGKRZSA-N 317.172 2.416 30 40 DEEB biogenic N#Cc1ccc(NC[C@H]2CCN(C[C@@H](O)c3ccccc3)C2)nc1 65567006 HQNVHOBNPJHOBD-SJLPKXTDSA-N 322.412 2.421 30 40 DEEB Nc1ncnc(N/N=C/c2ccc(OC(F)F)cc2)c1[N+](=O)[O-] 5446940 UJVQPRMBQSGFQV-BLLMUTORSA-N 324.247 2.014 30 40 DEEB N#CC1(C(=O)NCC[S@@](=O)c2ccccc2)CCCCC1 71896474 RVZFUPAFVNLQNW-NRFANRHFSA-N 304.415 2.384 30 40 DEEB CCO[C@@H]1C[C@@H](N/C(=N\C)NCc2nc(C)no2)C1(CC)CC 95437059 MILCQHDEYMBQOC-CHWSQXEVSA-N 323.441 2.027 30 40 DEEB Cc1nc(NC(=O)c2ccccn2)n(-c2ccc(C#N)cc2)n1 72292774 OIIGZYSSWKVVCE-UHFFFAOYSA-N 304.313 2.095 30 40 DEEB CC(C)(C)OC(=O)Nc1cc(C#Cc2cc[n+]([O-])cc2)ccn1 199828953 TYDQIWMTORMRRZ-UHFFFAOYSA-N 311.341 2.462 30 40 DEEB CC[C@H]1CN(C(=O)NC(C)C)CC[C@H]1CC(=O)N(C)CCC#N 5415514 KGMLWXQAFZWDKB-GJZGRUSLSA-N 322.453 2.215 30 40 DEEB biogenic,in-vitro NC1=CC(=O)C(Nc2ccc(N)cc2)=C/C1=N\c1ccc(N)cc1 16401968 DFTUPFAJNRZREY-CJLVFECKSA-N 319.368 2.345 30 40 DEEB Cc1cnc(C)c(OC2CCN(c3ncccc3C#N)CC2)n1 2086945956 VTCDBNZRLKGINR-UHFFFAOYSA-N 309.373 2.408 30 40 DEEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN(C)C)[C@H]3C[C@H]12 20112136 YUNFFDLWPMBXIM-VYIWNADRSA-N 320.477 2.452 30 40 DEEB biogenic C=CCNc1nnc(Sc2c(C)c(C)nc3ncnn23)s1 79022755 DPBCMLNNKGGBJU-UHFFFAOYSA-N 319.419 2.342 30 40 DEEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C(O)=N/c1ncn[nH]1 23141657 YOQOHOQCINLNMZ-UHFFFAOYSA-N 310.317 2.078 30 40 DEEB N#C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)C(=O)c1cocn1 105758102 STXNNWTYRBFYCD-MRVPVSSYSA-N 307.668 2.428 30 40 DEEB Cc1cccc(C)c1C/C(O)=N/S(=O)(=O)Cc1ccon1 97147537 VYBIPJINNXOAHF-UHFFFAOYSA-N 308.359 2.320 30 40 DEEB N#CCN(CC(=O)NC1(C#N)CCCCC1)Cc1ccccc1 58424615 UIZGNRJNSXSSIO-UHFFFAOYSA-N 310.401 2.355 30 40 DEEB COCC/N=C(/N)SCc1cc(Cl)cc2c1OCOC2 7665667 ZRSAZOIEYXUGGB-UHFFFAOYSA-N 316.810 2.401 30 40 DEEB Cc1cc(F)cc2[nH]c(C(=O)NC3(C#N)CCN(C)CC3)cc12 71909763 PASORYYPHJVZFM-UHFFFAOYSA-N 314.364 2.333 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC 218081551 RWDYZMBBACSBOU-OWCLPIDISA-N 323.414 2.142 30 40 DEEB COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1OC 116418 HQGBWLXJHFBRHA-VXLYETTFSA-N 311.341 2.236 30 40 DEEB CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 353229 XXDPYJIHUCJSEF-UHFFFAOYSA-N 315.354 2.376 30 40 DEEB CC(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 79049676 PKMZWGRMIGQTKG-NHYWBVRUSA-N 301.390 2.190 30 40 DEEB Cc1ccc([N+](=O)[O-])c(C)c1NCC(=O)N[C@@](C)(C#N)C1CC1 79062257 PFRRSMHLPBQNLC-INIZCTEOSA-N 316.361 2.432 30 40 DEEB CCOC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1 13635244 GWTHRDOBDZCSLM-GZTJUZNOSA-N 307.419 2.130 30 40 DEEB N#CCCN(CC1CCC1)S(=O)(=O)c1ccc(F)c(C#N)c1 65612047 JIVBUOHKUZASJI-UHFFFAOYSA-N 321.377 2.402 30 40 DEEB C/N=C(\NCC(C1CC1)C1CC1)NC[C@@H]1CCN(C2CC2)C1 95406720 CSAIUYVEVURYQH-ZDUSSCGKSA-N 304.482 2.072 30 40 DEEB COCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2 225886587 WLHQKPAPAODVDS-UHFFFAOYSA-N 301.302 2.109 30 40 DEEB Cc1nc2ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc2s1 132212264 OBSJZEDRKJYEOM-SECBINFHSA-N 316.386 2.304 30 40 DEEB C#C[C@@]1(O)CCCC[C@H]1NCCc1ccc(OC)c(OC)c1 226097588 FNGNMEMOVGUBES-QZTJIDSGSA-N 303.402 2.143 30 40 DEEB N#Cc1cc(NC(=O)c2ccccn2)ccc1N1CCC(O)CC1 96441047 REYWQXVQGLMZCM-UHFFFAOYSA-N 322.368 2.167 30 40 DEEB Cc1ccc(C)c(S(=O)(=O)N/N=C2\CCn3cccc32)c1 55349863 DTSCYGAHRJOSPZ-DTQAZKPQSA-N 303.387 2.191 30 40 DEEB C#CCCN1CCN(C(=O)c2cccc(F)c2OCC)CC1 76065892 SYCUFLZTNRYSNG-UHFFFAOYSA-N 304.365 2.006 30 40 DEEB CCC1(CC)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O 23656672 YBDRLICCEYLUPA-UHFFFAOYSA-N 301.346 2.048 30 40 DEEB C/N=C1/S/C(=C/C(=O)Nc2ccc(Cl)cc2)C(=O)N1C 4704092 TVZRCXXXCTXPTK-GRVINKSSSA-N 309.778 2.353 30 40 DEEB O=C(CCCNc1ccc([N+](=O)[O-])cc1)/N=C1/NCCS1 71846770 RZBNJWGFCJIJQH-UHFFFAOYSA-N 308.363 2.006 30 40 DEEB C=C(C)CN1CCC(NC(=O)N[C@@H]2COc3ccccc32)CC1 71879836 NJOUNBKAOQHEFV-MRXNPFEDSA-N 315.417 2.460 30 40 DEEB COc1cccc(CCCn2cc([N+](=O)[O-])cc(C#N)c2=O)c1 95401147 WJEJONWNJUNPCV-UHFFFAOYSA-N 313.313 2.270 30 40 DEEB CCOC(=O)CCSc1sc2c(O)cc(=O)[nH]c2c1C#N 19624524 SXBPKSFDWXKNCP-UHFFFAOYSA-N 324.383 2.212 30 40 DEEB CN(C)c1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1 12420692 ZTYGFDURYCGQRN-SFQUDFHCSA-N 307.361 2.174 30 40 DEEB Cc1noc(C)c1CN(C)C[C@H](O)COc1ccc(C#N)cc1 42132994 LYUADHIIOJWQIS-HNNXBMFYSA-N 315.373 2.035 30 40 DEEB N#CCCn1ncc2c(Nc3ccc4c(c3)OCCO4)ncnc21 97199969 JPXABSQSIBMZFT-UHFFFAOYSA-N 322.328 2.255 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)/C=C/c1cccc(OC2CCCC2)c1 102766717 VIFBYMKQWZXEKH-SCOAYWHSSA-N 312.369 2.476 30 40 DEEB CC/N=C1/S/C(=C2\C(=O)Nc3ccc(F)cc32)C(=O)N1CC 20265021 WEDONZDQJLYILN-NMWAQIDBSA-N 319.361 2.460 30 40 DEEB COC(=O)c1ccnc(NC(=O)NCc2cccc(C#N)c2)c1 96013114 XMPFXKWRBQNXAK-UHFFFAOYSA-N 310.313 2.062 30 40 DEEB N#Cc1cc(S(=O)(=O)OCC(F)(F)C(F)F)ccc1F 69351422 FIICAKDRSBUUDN-UHFFFAOYSA-N 315.219 2.303 30 40 DEEB N#Cc1cccnc1-n1c(N2CCC[C@@H](O)C2)nc2ccccc21 72202896 AUILLSPYYDYXKP-CQSZACIVSA-N 319.368 2.253 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cscn1)C2 96039627 BWNWMGGDITYMTO-GOEBONIOSA-N 322.430 2.357 30 40 DEEB Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(F)c(C#N)c2)n[nH]1 159519052 UUPHTYDFUQZUGI-SECBINFHSA-N 301.325 2.482 30 40 DEEB C=C(C)CNC(=S)NC[C@H](C)N1CCc2ccccc2C1 40071329 UVSZYKJJPIIRGE-AWEZNQCLSA-N 303.475 2.473 30 40 DEEB C#CCNC(=O)N1CCC(Oc2ccccc2OCC)CC1 56557192 KYVLRTKXNNIHFD-UHFFFAOYSA-N 302.374 2.271 30 40 DEEB CCOc1ccc(NC(=O)CNC(=O)C2(C#N)CCCC2)cc1 58245483 GHZIYJOJNPTXKS-UHFFFAOYSA-N 315.373 2.224 30 40 DEEB N#CCN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 3537431 LUXZFLXKXALDBC-SFHVURJKSA-N 305.337 2.200 30 40 DEEB N#Cc1ccc(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)nc1 97232632 XZZBUVXZJAJHCF-CQSZACIVSA-N 319.723 2.209 30 40 DEEB CCC[C@]1(C)NC(=O)N(Cc2ccc(OC)c(C#N)c2)C1=O 97229218 KKBITDKULUVUBD-INIZCTEOSA-N 301.346 2.177 30 40 DEEB CCOc1ccccc1C(F)(F)C(=O)NC1(C#N)CCOCC1 95435518 RYSJGVBJWNUDRP-UHFFFAOYSA-N 324.327 2.366 30 40 DEEB CCOC(=O)c1cc(-c2ccc(C)c(C)c2)nn(CC#N)c1=O 225965757 ACDIQEPUNXUPCE-UHFFFAOYSA-N 311.341 2.227 30 40 DEEB C=CCN1CCN([C@@H](CCC)c2nnnn2C2CCCC2)CC1 19501867 OGNIXYDXQZDQIZ-INIZCTEOSA-N 318.469 2.433 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(c1ccc(C)nn1)C2 107711668 ZLWBKKSKEFSFIQ-RDJZCZTQSA-N 303.406 2.363 30 40 DEEB CC(C)N(C(=S)/N=C1/S[C@@H](C)S(=O)(=O)N1C)C(C)C 104201818 DRXIXNITELOCIZ-JFJDQEMCSA-N 323.509 2.101 30 40 DEEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1-c1ccccc1 12639593 YEDBOXZHTUQLOE-UHFFFAOYSA-N 305.341 2.440 30 40 DEEB C=CCNC(=S)N(Cc1ccccc1O)C[C@H]1CCCO1 7659508 ZGICFCUPRBTAQD-CQSZACIVSA-N 306.431 2.434 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cccc(OC)c2OC)C1=O 409040169 FSUAAZASAGFBFB-FMIVXFBMSA-N 303.339 2.373 30 40 DEEB S=C(N/N=C\c1ccc(Cl)cc1)N[C@H]1CN2CCC1CC2 33705900 UFZSEFGPZSHKEC-DUPVFGOHSA-N 322.865 2.232 30 40 DEEB O=c1[nH]c(Cl)c(/C=N\NC(=S)Nc2ccccc2)s1 32577811 QKSKKBFCKNVMHN-MLPAPPSSSA-N 312.807 2.410 30 40 DEEB Cc1cc(N2CC[C@H](Oc3ccc(C#N)cn3)C2)c(C#N)cn1 575603916 WUJMWQYTGHGDRF-HNNXBMFYSA-N 305.341 2.186 30 40 DEEB C=C(Br)CN[C@H](CS(C)(=O)=O)c1ccccc1 96492374 HFEIRWFCQNUZIS-GFCCVEGCSA-N 318.236 2.271 30 40 DEEB C=CCO[C@H]1CN(C(=O)c2ccc(F)cc2)[C@@H]2CCCO[C@H]12 96187040 BVSLXGIQASGFAK-PMPSAXMXSA-N 305.349 2.400 30 40 DEEB N#Cc1ccc(OC[C@H]2CN(CC3CC3)Cc3cncn3C2)nc1 96209167 RLLNHWCOVGLYMV-INIZCTEOSA-N 323.400 2.071 30 40 DEEB C=CCc1cc(CNS(=O)(=O)CCC)cc(OC)c1OC 51164425 GFQBFUFMELFQJU-UHFFFAOYSA-N 313.419 2.262 30 40 DEEB C=CCn1c(N)nnc1SCc1nc(-c2ccccc2)no1 40497750 AAIFGKWHNPWWNS-UHFFFAOYSA-N 314.374 2.389 30 40 DEEB O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)/C(=C(\O)c2ccccc2)C1=O 102801797 DKOPNYSHOIIYHL-SXWSKBOKSA-N 324.292 2.304 30 40 DEEB N#Cc1ccc(C[C@H](C(=O)O)N2Cc3ccccc3C2=O)cc1 1406328 PCNFQVOLAQTFOU-MRXNPFEDSA-N 306.321 2.210 30 40 DEEB O=c1ccc2cc(S(=O)(=O)OCC(F)(F)F)ccc2o1 44267304 XGORQIDSDQYWMF-UHFFFAOYSA-N 308.233 2.061 30 40 DEEB N#CCCN(C(=O)CSc1cccc[n+]1[O-])c1ccccc1 3298349 XGDOVUGCCYKMHX-UHFFFAOYSA-N 313.382 2.359 30 40 DEEB Cc1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1 18804839 KWQZUQSIXLLTMW-UHFFFAOYSA-N 310.382 2.467 30 40 DEEB N=C1NNC(=N)C1=NNc1ccc(Cl)c(C(F)(F)F)c1 4477409 FGQUTFXNNJWKNA-UHFFFAOYSA-N 304.663 2.189 30 40 DEEB N#Cc1ccc(NC(=O)N[C@@H]2CN(c3ccccc3)C2=O)cc1 97109093 QVTJSJZFNHCROY-OAHLLOKOSA-N 306.325 2.095 30 40 DEEB Cc1cc(C)n(C[C@@H]2CN(Cc3cccc(C#N)c3)CCO2)n1 69349788 MBSQWJKIZHGJEE-SFHVURJKSA-N 310.401 2.273 30 40 DEEB C=CCNC(=O)N1CCN([C@@H](C)c2cccc(OC)c2)CC1 69813385 ZNEFALZCPXEIJT-AWEZNQCLSA-N 303.406 2.269 30 40 DEEB C[C@@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 97016024 LBDGTFVKZLZJJK-SNVBAGLBSA-N 300.339 2.101 30 40 DEEB Cc1nccn1CCCCSc1nc(N)c(C#N)cc1C#N 95981497 IFBNXWAKGXKRRF-UHFFFAOYSA-N 312.402 2.485 30 40 DEEB C=CCNS(=O)(=O)c1ccc(N[C@@H](C)CC)c(C(=O)O)c1 217567412 SYRGEQUSKLOZQK-JTQLQIEISA-N 312.391 2.060 30 40 DEEB C/C(O)=C(\C(=O)/C=C(\C)O)C(=O)Oc1cc(C)oc(=O)c1C 227173261 VICDNXXMYIMIOR-RCJDLMDHSA-N 308.286 2.025 30 40 DEEB Cn1nc2c(c1C/N=C(/O)c1ccc3c(c1)nnn3C)CCCC2 329642954 YMHRPYOZDUQGOB-UHFFFAOYSA-N 324.388 2.085 30 40 DEEB CCCCO[C@@H]1C[C@H](N/C(=N/C)NCc2noc(C)n2)C1(C)C 88982747 PIUDIATZXIPMJU-QWHCGFSZSA-N 323.441 2.027 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)c2nccc(C)c2[N+](=O)[O-])c1 95429742 KBTIYUQVUXCRMF-UHFFFAOYSA-N 324.340 2.354 30 40 DEEB C=CCc1ccc(OCC(=O)Nc2ccn(C)n2)c(OC)c1 44872012 NSVIYERBHLUFON-UHFFFAOYSA-N 301.346 2.175 30 40 DEEB CC(=O)Nc1cccc2c1CCN(Cc1ccnc(C#N)c1)C2 89265602 ZKAMLZLPJALBJL-UHFFFAOYSA-N 306.369 2.470 30 40 DEEB Cc1ccc(C2=NNC(=N)/C2=N\Nc2ccc(C(=O)O)cc2)cc1 16949247 NETNIKBXSBSLPO-UHFFFAOYSA-N 321.340 2.446 30 40 DEEB C[C@H]1CN(c2cc(C#N)ccn2)CCN1Cc1ccncc1F 2086921307 JZJLWTYAPTTXCQ-ZDUSSCGKSA-N 311.364 2.198 30 40 DEEB CCCCC[C@H](C)NC(=O)CSc1nc(N)cc(N)c1C#N 32776248 ZULFIMXBKOLOQL-JTQLQIEISA-N 321.450 2.295 30 40 DEEB CCCc1n[nH]c([C@@H]2CN(Cc3ccc(C#N)cc3)CCO2)n1 76049521 ZJYZPBZVGPMAII-HNNXBMFYSA-N 311.389 2.202 30 40 DEEB Cc1cc(F)cc2c(NCC(C)(C)C(N)=O)c(C#N)cnc12 76062689 CCGOXYGQDBWTTE-UHFFFAOYSA-N 300.337 2.477 30 40 DEEB CN(C)c1ccc(COC(=O)c2ccc(C#N)[nH]2)cc1[N+](=O)[O-] 97107223 ZCLGLVLLOIQQFL-UHFFFAOYSA-N 314.301 2.218 30 40 DEEB N#CCCNC(=O)CSc1nc(/C=C/c2cccs2)n[nH]1 12770329 KPWRDKRFJYTDFA-SNAWJCMRSA-N 319.415 2.159 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)Cc2ccc(N)cc2)cc1 90395815 XTVVVDUMKXLKAH-UHFFFAOYSA-N 304.371 2.465 30 40 DEEB O=C1C(O)=C(S(=O)(=O)c2ccccc2)C(=O)c2ccccc21 255189056 NKPLUVUUDBGIFK-UHFFFAOYSA-N 314.318 2.309 30 40 DEEB C=C(C)CNC(=O)N1CCN(c2cccc(F)c2C#N)CC1 156196334 PHGCQFXLBOAPQO-UHFFFAOYSA-N 302.353 2.105 30 40 DEEB CC(C)c1nc([C@@H]2CCCN2CCn2cc(C#N)cn2)no1 76040238 JKOZUDPEMXOMSG-ZDUSSCGKSA-N 300.366 2.098 30 40 DEEB N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccccc1F 42136842 WKTLEDONQINRPC-UHFFFAOYSA-N 319.361 2.325 30 40 DEEB N#Cc1nc(NC(=O)Cc2ccc(C(F)(F)F)cc2)[nH]c1C#N 44910125 QJCVAEMZRUSUFE-UHFFFAOYSA-N 319.246 2.353 30 40 DEEB CCOC(=O)CC(=O)CSc1nc(CC)c(C)cc1C#N 2350520 RTIUWRUBQAYDPQ-UHFFFAOYSA-N 306.387 2.439 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100518058 JUDYCZJTGIMVGQ-GVAFMPQTSA-N 323.348 2.480 30 40 DEEB C[S@@](=O)C[C@H](NC(=O)c1sccc1C#N)c1ccccc1 78972192 DKFIWYHPGHXOJD-ZSEKCTLFSA-N 318.423 2.469 30 40 DEEB CC(C)(C)OC(=O)NCCCNC(=O)C1(C#N)CCCCC1 69897602 VWTPIBODYGVLDI-UHFFFAOYSA-N 309.410 2.491 30 40 DEEB COc1cccc(OC)c1CC(=O)N[C@@H](C#N)Cc1ccccc1 95410549 FAKIGUMJFRCHHW-OAHLLOKOSA-N 324.380 2.497 30 40 DEEB C=C(COc1ccc(Br)cc1[N+](=O)[O-])C(=O)O 88086183 WDWQZGMSZRVYFQ-UHFFFAOYSA-N 302.080 2.377 30 40 DEEB C=CCNC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 3327509 CSNVTIHTLWEJAW-VMPITWQZSA-N 311.284 2.147 30 40 DEEB C=CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 12348967 IPNSHRHIKHVTNG-INIZCTEOSA-N 323.356 2.260 30 40 DEEB CN(CC#CCNC(=O)c1cccc(C#N)c1)Cc1ccccc1 75165152 OVGYRKFPZKXXID-UHFFFAOYSA-N 317.392 2.423 30 40 DEEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 19087817 ZBIDRNKQFJZAHL-CYBMUJFWSA-N 309.749 2.271 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 53310039 KAHPWSHLQAVQQD-IAGOWNOFSA-N 314.385 2.301 30 40 DEEB Cc1nn(CC(C)C)c(C)c1CC/C(O)=N/S(C)(=O)=O 42279321 ZGHKTINQEURHHQ-UHFFFAOYSA-N 301.412 2.005 30 40 DEEB N#CCCN(C(=O)COC(=O)c1ccncc1)c1ccccc1 3234294 FMQBHHKZJSCDAC-UHFFFAOYSA-N 309.325 2.185 30 40 DEEB COc1ccc(C)cc1C(=O)CSc1ncc(C#N)c(N)n1 58213012 HYCNDYKWYKVCMR-UHFFFAOYSA-N 314.370 2.223 30 40 DEEB Cc1cccn2cc(CNc3nccc(C#N)c3[N+](=O)[O-])nc12 91628141 UEUPGTVFTHMAPR-UHFFFAOYSA-N 308.301 2.430 30 40 DEEB CN(C)C1(CNc2ncnc3c2cnn3CCC#N)CCCC1 97200368 HNVKBTHRRVDMLU-UHFFFAOYSA-N 313.409 2.026 30 40 DEEB COc1ccc(CC(=O)NCC#CCN(C(C)C)C(C)C)cc1 75164476 PBBZVZNCZFIGGD-UHFFFAOYSA-N 316.445 2.476 30 40 DEEB N#Cc1ccc(OC2CN(C(=O)CCc3ccncc3)C2)cc1 97141948 GQDMAJPMWLBUNW-UHFFFAOYSA-N 307.353 2.176 30 40 DEEB C=C[C@@]12CN(C)[C@H]3[C@@H]4CO[C@@H](C[C@@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 8575889 NFYYATWFXNPTRM-RVAGMTOBSA-N 322.408 2.028 30 40 DEEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCN(C)C)[C@H]3C[C@H]12 20112138 YUNFFDLWPMBXIM-FSNPWBFUSA-N 320.477 2.452 30 40 DEEB biogenic N#Cc1cnc2ccc(Cl)cc2c1N1CC[C@@H](C(N)=O)C1 76062963 PQLJXDRQBAIMAM-SECBINFHSA-N 300.749 2.071 30 40 DEEB COc1ccc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)cc1O 7700237 RRDRNGOXHYIABS-FNORWQNLSA-N 322.324 2.273 30 40 DEEB COc1ccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)cc1 3254215 DHLWWLFPORZKKR-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB O=C(/C=C/c1csnn1)c1cccc(N2CCOC2=O)c1 58279870 LVAXHZDQEJWCQB-SNAWJCMRSA-N 301.327 2.391 30 40 DEEB CO[C@@H](C)/C(O)=N/S(=O)(=O)Cc1cc(-c2ccccc2)no1 71844002 NDWWFUCPDGFBAK-JTQLQIEISA-N 324.358 2.163 30 40 DEEB N#Cc1ccc(N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)cc1 97212818 VARDDUNQSKMWSL-UHFFFAOYSA-N 319.368 2.111 30 40 DEEB CC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1ccc(OC)c(C#N)c1 89948870 AWHZCCLSKRWTFZ-RDJZCZTQSA-N 315.417 2.303 30 40 DEEB CC1(C)CC(=O)C(=Cc2ccc(OCC(=O)O)cc2)C(=O)C1 408990559 ODQGFAHXCXXZPP-UHFFFAOYSA-N 302.326 2.492 30 40 DEEB CCN(CC)CC#CCNC(=O)Nc1ccc(OC)cc1OC 75164412 GORJOKSOSRJRKU-UHFFFAOYSA-N 319.405 2.171 30 40 DEEB C#CCN(C)C(=O)c1c(-c2ccc(F)cc2)noc1[C@H](C)O 225435256 BEMOAGXOUGUKFN-JTQLQIEISA-N 302.305 2.239 30 40 DEEB biogenic,in-vitro C=CCN1C(=O)CCCC12CCN(C(=O)CC(F)(F)F)CC2 96063046 CPMKYUNKKXOQDW-UHFFFAOYSA-N 318.339 2.499 30 40 DEEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1 1083805056 SSDFIXWUQMPNPG-UHFFFAOYSA-N 315.178 2.264 30 40 DEEB CC1(C)C[C@@]2(C)O/C(=N/Br)[C@@]1(C#N)C2(C#N)C#N 100098709 JFULWUISSJWHMS-TXIRDEDRSA-N 307.151 2.457 30 40 DEEB CCCN(C)c1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1 101186677 ZKAZCRJCFRRIDY-INIZCTEOSA-N 313.401 2.478 30 40 DEEB COc1c(NC(=O)Nc2ccc(F)cc2C#N)c(C)nn1C 79072452 UWZJGSMQOVKXCD-UHFFFAOYSA-N 303.297 2.392 30 40 DEEB COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]341 100393548 LZOYWSPVLBDFBS-AUECHSEWSA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro Cc1csc(N2CCN(C[C@H](C#N)CCC#N)C[C@H]2C)n1 106908473 VMZMMTKVSHKSAW-KGLIPLIRSA-N 303.435 2.406 30 40 DEEB CC(=O)/C(=C1\CCCCN1)S(=O)(=O)c1ccc(C)cc1F 67340883 XQJUPTXQYRNUIP-SQFISAMPSA-N 311.378 2.482 30 40 DEEB C#Cc1cccc(N(CC(=O)NCC#N)Cc2ccccc2)c1 71897046 XOWAQMNODHDUJU-UHFFFAOYSA-N 303.365 2.314 30 40 DEEB COC(=O)C[C@@H]1CSCCN1Cc1ccc(F)cc1C#N 95417556 AIHMNVCHPQHNBE-CQSZACIVSA-N 308.378 2.178 30 40 DEEB CC(C)(C)[C@H](C#N)NC(=O)c1cnc(-c2ncccn2)s1 85438262 NTKQIUVSQNLIHB-JTQLQIEISA-N 301.375 2.268 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2OC)C1=O 409049151 VCUIGYYGRJFNNQ-XYOKQWHBSA-N 318.310 2.273 30 40 DEEB O=S(=O)(/N=C(\O)C[C@@H]1CCCO1)N1CCCc2ccccc21 78554225 XTJGOEHJPPDYDH-ZDUSSCGKSA-N 324.402 2.210 30 40 DEEB C=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC 61778954 KGXFMLPDQUAYDA-AWEZNQCLSA-N 305.374 2.352 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222372984 AVKFOVRIWNSBHF-IDVKRHRXSA-N 306.365 2.382 30 40 DEEB CSC[C@H]1CCN(S(=O)(=O)c2cccc(F)c2C#N)C1 96428193 NCWLYTSGKNVKLF-JTQLQIEISA-N 314.407 2.071 30 40 DEEB N#Cc1cccnc1N1C[C@@H]2CN(c3ncccc3F)C[C@H]2C1 2086964102 BJWBXIJRUWVGLV-ZIAGYGMSSA-N 309.348 2.060 30 40 DEEB C=CCNC(=O)[C@@H](C)N1CCCN(Cc2ccc(C)cc2)CC1 32892860 BLVQYMHNEMTTAU-QGZVFWFLSA-N 315.461 2.193 30 40 DEEB CC1(C)[C@]2(C(=O)N(CCC#N)CCC#N)CC[C@@]1(C)C(=O)C2 2396935 PGPHVRVGPJEETH-DLBZAZTESA-N 301.390 2.428 30 40 DEEB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(C#N)cc2)C1 12660484 PGGJOGIJTQVPBL-BETUJISGSA-N 300.358 2.220 30 40 DEEB N#Cc1cccc(NC(=O)Cn2c(-c3ccccc3)noc2=O)c1 58195355 XARMAVZPZYFLSP-UHFFFAOYSA-N 320.308 2.014 30 40 DEEB Cc1cnn(C[C@H]2CN(Cc3ccc(C#N)cc3F)CCO2)c1 69445556 OQDCOSYOTIRYGM-MRXNPFEDSA-N 314.364 2.103 30 40 DEEB CCOc1ccc(Cl)c(C(=O)N[C@]2(C#N)CCSC2)n1 69464459 ICOISOMNCYOLLH-ZDUSSCGKSA-N 311.794 2.263 30 40 DEEB Cc1cnn(C[C@@H]2CCCCN2C(=O)c2ccc(C#N)c(C)n2)c1 71865872 CPRMJDUYKRTBAA-INIZCTEOSA-N 323.400 2.462 30 40 DEEB Cc1ccc(C(=O)O)cc1/N=C\c1ccc(OCC(N)=O)cc1 408961519 CPMJCTFLLKJHRI-OCKHKDLRSA-N 312.325 2.308 30 40 DEEB CC1(C)CC(=O)C(=CCN[C@H](CO)Cc2ccccc2)C(=O)C1 95869849 WNLBNJNEJNHEAU-HNNXBMFYSA-N 315.413 2.064 30 40 DEEB COCc1ccc(NC(=O)N2CCC[C@@H]2CCO)cc1C#N 529212270 XSCPJSIUHXRFST-OAHLLOKOSA-N 303.362 2.083 30 40 DEEB CC(C)N1C(=O)Cc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21 1776010911 HRSUXZAAGONZBF-UHFFFAOYSA-N 319.185 2.422 30 40 DEEB N#Cc1ccnc(N2CCN(C(=O)c3cccc(F)c3)CC2)c1 22898146 OSLMNYNJOMFHNP-UHFFFAOYSA-N 310.332 2.055 30 40 DEEB O=C1Nc2ccccc2[C@@]1(O)[C@@H]1CCc2ccccc2/C1=N\O 100353532 PERULPAGJLYZOA-PIRJUPAGSA-N 308.337 2.267 30 40 DEEB COc1cc(OC)cc(C(=O)O/N=C(\N)c2ccc(C)cc2)c1 12655313 DMENXGUBIVAGFR-UHFFFAOYSA-N 314.341 2.490 30 40 DEEB O=C(c1ccccc1)N1CCN(CC#Cc2ccccc2)CC1 20065145 LQMXIBDPZVMOEL-UHFFFAOYSA-N 304.393 2.496 30 40 DEEB COC(=O)CO/N=C/c1c(C)nn(-c2ccccc2)c1Cl 2333363 QPCRVWRNGXLDSY-LZYBPNLTSA-N 307.737 2.358 30 40 DEEB Cc1ccc(-n2c(N)c(C#N)c3c(c2=O)COC(C)(C)C3)cc1 6661917 VFRXEDOPIHYADB-UHFFFAOYSA-N 309.369 2.451 30 40 DEEB CCN(CC)CCC[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 6933776 XOBZZPPBXDZSFL-CQSZACIVSA-N 323.462 2.347 30 40 DEEB N#Cc1ccc(OC[C@H](O)CN2CCc3sccc3C2)cc1 71793320 UNAJYCKWVVYZLT-OAHLLOKOSA-N 314.410 2.418 30 40 DEEB C=C[C@@H](CC(=O)OC[C@@H]1CCCN1C(N)=O)c1ccccc1 95443302 ADSUXFPXBPWUKI-ZFWWWQNUSA-N 302.374 2.433 30 40 DEEB CN(C)C(=O)[C@@H](Cc1ccccc1)NCc1ccc(C#N)cc1 67122844 AIVBUAFBFOBSFF-GOSISDBHSA-N 307.397 2.347 30 40 DEEB C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC[C@H]1C 226278578 IGRLRVMODOHHSZ-CQSZACIVSA-N 324.384 2.436 30 40 DEEB CC[C@@H](O)COc1c(Br)cc(C#N)cc1OC 225418691 FFUDQNVCBJVKDP-SECBINFHSA-N 300.152 2.479 30 40 DEEB C=C(Cl)CN1CCO[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 96473852 SZHKOUQQFILSNG-VXGBXAGGSA-N 304.818 2.353 30 40 DEEB Cc1ccc(OC[C@@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 1888864384 ZRMXQHMZDLXTPD-OAHLLOKOSA-N 322.368 2.198 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](C2OCCO2)C1 60362984 ARGCTSGWPSOYNG-NSHDSACASA-N 303.318 2.056 30 40 DEEB Cc1nc2c3ccccc3n(Cc3ccc(C#N)cc3)c(=O)n2n1 8511634 PPSRWRHPINTKLD-UHFFFAOYSA-N 315.336 2.273 30 40 DEEB N#C[C@@H](NC(=O)/C=C/c1ccc(C(N)=O)cc1)c1ccccc1F 78986307 HFKSAICINGKDME-OJXHRBAXSA-N 323.327 2.319 30 40 DEEB C/N=C1\S[C@H](CC(=O)Nc2ccccc2SC)C(=O)N1C 101127025 UILIDAIWUBQGAT-PHIZWAGYSA-N 323.443 2.297 30 40 DEEB Oc1ccc(O)c(/C=N\CC/N=C/c2cc(O)ccc2O)c1 100007422 KQVXRKRRCLZZKX-BUOZRGFLSA-N 300.314 2.047 30 40 DEEB N#Cc1ccccc1N1CCC(Nc2nccnc2C#N)CC1 72313928 KCFVJZYNMRZMQB-UHFFFAOYSA-N 304.357 2.301 30 40 DEEB N#Cc1ccc(CN2Cc3ccccc3C[C@H]2C(N)=O)c(F)c1 36390247 SPAREDQSSGIUFL-KRWDZBQOSA-N 309.344 2.110 30 40 DEEB N#CCc1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1 8126060 ZEGIQNGHQNWSBU-UHFFFAOYSA-N 318.336 2.101 30 40 DEEB Cc1cc(C)n(C[C@@H]2CCCN2c2nnc(C)c(C)c2C#N)n1 71859609 FOOOJHIQQJMJFO-HNNXBMFYSA-N 310.405 2.447 30 40 DEEB C=CC/N=C(/NCC(C)C)NC[C@@H]1CCN(CC(F)(F)F)C1 73316631 KOUHCMGKIJUTDP-ZDUSSCGKSA-N 320.403 2.248 30 40 DEEB CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 66088904 PIRDHMLZJKNXQF-HNNXBMFYSA-N 303.358 2.398 30 40 DEEB O=C1CSC(=S)N1/N=C/c1ccc(OC(F)F)cc1 36611947 WYZASFHTHCPBJK-LHHJGKSTSA-N 302.327 2.482 30 40 DEEB CCn1ccnc1SCCS(=O)(=O)c1ccc(C#N)cc1 96450097 XWOUFUSAADNGDI-UHFFFAOYSA-N 321.427 2.341 30 40 DEEB C=CCN1CC[C@H]2OCCC[C@]2(COCC2CCOCC2)C1 96065066 DQLFWGAHPGMRJM-QZTJIDSGSA-N 309.450 2.487 30 40 DEEB COc1ccc(OC)c(CCNC(=O)C2(C#N)CCCC2)c1 56191777 PFRUJQCSVLKWNM-UHFFFAOYSA-N 302.374 2.446 30 40 DEEB CCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccccc2)C1=O 100565361 HPSIGLZQAMAXHS-ZDUSSCGKSA-N 304.346 2.117 30 40 DEEB CCOc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCCC2)cc1 103502451 UICZBMLQJNUYSB-HNNXBMFYSA-N 300.358 2.420 30 40 DEEB C=CCN1CC[C@@H]2OCCC[C@@]2(COCC2CCOCC2)C1 107771430 DQLFWGAHPGMRJM-ROUUACIJSA-N 309.450 2.487 30 40 DEEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1 2368065 YBZCFSOHVGOTJJ-WQLSENKSSA-N 319.338 2.372 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@@H]32)cc1 53310033 KAHPWSHLQAVQQD-DLBZAZTESA-N 314.385 2.301 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc3c(cc2Cl)OCO3)C1=O 12628303 BFLUNLMSIRFEEI-ONNFQVAWSA-N 306.705 2.147 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1cc(C(N)=O)c2ccccc2n1 12807344 ZSZZXXMDHPOXKF-SNVBAGLBSA-N 315.398 2.117 30 40 DEEB N#Cc1ccc(C(=O)NCCc2ccc3c(c2)OCCO3)cc1 5638030 WTLVOPZPXSPAHF-UHFFFAOYSA-N 308.337 2.302 30 40 DEEB Cc1nn(C)c(C)c1[C@@H]1COCCN1Cc1cccc(C#N)c1 95459161 MYWJQFOHFZOLBG-KRWDZBQOSA-N 310.401 2.482 30 40 DEEB CCCNc1ccc(C#N)cc1NC(=O)[C@H]1CN(CC)CCO1 89960219 WVEUOUIERWQWPG-MRXNPFEDSA-N 316.405 2.039 30 40 DEEB Cc1ccccc1C(=O)N1CCN(c2ccc(N)cc2C#N)CC1 70462095 ONGHIVUDQJZSIE-UHFFFAOYSA-N 320.396 2.411 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 36614667 AUJXNMBDUKMTSC-UHFFFAOYSA-N 320.414 2.176 30 40 DEEB CS(=O)(=O)/N=C(\O)c1csc(Cc2ccccc2F)n1 96410809 GLCNELPFJAKILV-UHFFFAOYSA-N 314.363 2.137 30 40 DEEB C=C(Br)CN(C)C1CCN(c2ncccn2)CC1 95432237 GSYVJFULZYJAAA-UHFFFAOYSA-N 311.227 2.286 30 40 DEEB C=CCN1C[C@@H](C(=O)Nc2ccc3c(C)cc(C)nc3n2)CC1=O 12223027 BSSYVQKJWILPGH-ZDUSSCGKSA-N 324.384 2.220 30 40 DEEB CCOC(=O)[C@@H](C#N)[C@@H](/C=C/c1ccccc1)N1CCOCC1 17013032 JXLCBXAGTUQUFL-IBHATUTGSA-N 314.385 2.103 30 40 DEEB CC(=O)N1CCC[C@]2(COCCN(c3cccc(C#N)c3)C2)C1 2055815389 FEIYEZQKHCUNFE-SFHVURJKSA-N 313.401 2.024 30 40 DEEB N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccn1 18107514 HLFGOFXINHLIBE-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 3893341 JUDYCZJTGIMVGQ-VZAMPYOESA-N 323.348 2.480 30 40 DEEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)CN(C)C(=O)OC(C)(C)C 102762370 HLYCGGLNUMJFSZ-LLVKDONJSA-N 320.345 2.347 30 40 DEEB C=CCNC(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10339033 FKZSQGCCPYLISO-UHFFFAOYSA-N 324.446 2.052 30 40 DEEB Cc1cc(CO/N=C(/N)c2ccnc(N3CCCCC3)c2)on1 64430437 OJZSRQQRNASXOS-UHFFFAOYSA-N 315.377 2.205 30 40 DEEB C[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1cccc(C#N)c1 5107534 SOXFDEINCKNANP-LBPRGKRZSA-N 324.336 2.235 30 40 DEEB CN(CCC#N)C[C@@H](O)COc1ccccc1C(F)(F)F 71909528 PLUZIASHKHIHFK-LLVKDONJSA-N 302.296 2.291 30 40 DEEB CN(CCOc1cccc(C#N)c1)C(=O)Cc1cccc(O)c1 95395288 HKTUJJWZOAYEJQ-UHFFFAOYSA-N 310.353 2.344 30 40 DEEB N#Cc1c[nH]c(C(=O)N2CCOC[C@@H]2CC(=O)c2ccccc2)c1 95965364 SVQHLBXGHNUZHY-HNNXBMFYSA-N 323.352 2.000 30 40 DEEB C[C@H]1C[C@H](C)CN(C(=O)CN(CCC#N)Cc2ccccn2)C1 89920239 JEFXPXMGEKMYMO-HOTGVXAUSA-N 314.433 2.302 30 40 DEEB CN(C)c1cc[n+](CC(=O)Nc2ccccc2OC(F)F)cc1 2646813 LIJGOFALYNTICZ-UHFFFAOYSA-O 322.335 2.280 30 40 DEEB CO/N=C/Nc1nc2nccc([C@@H](C)Oc3ccccc3)n2n1 3134397 GQMRJJJFBHOGHS-LLVKDONJSA-N 312.333 2.266 30 40 DEEB O=S(=O)(/N=C(\O)C[C@H]1CCCO1)c1ccc(F)cc1F 48459196 NCTXPORMWSNHBA-SECBINFHSA-N 305.302 2.179 30 40 DEEB Cc1nc(Cc2ccccc2)sc1/C(O)=N/S(C)(=O)=O 48487257 FEWFRLKRLSBMCS-UHFFFAOYSA-N 310.400 2.307 30 40 DEEB C=C(C)CSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1 45952068 URMMOGSCJRRJNL-UHFFFAOYSA-N 310.404 2.422 30 40 DEEB Cn1nc(Br)c2c(N[C@@H]3CCC[C@H]3C#N)ncnc21 72312145 JOPACJMRMIPNCG-JGVFFNPUSA-N 321.182 2.230 30 40 DEEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N[C@@H]1CCCC[C@@H]1C 105702868 LBUVCEBVVGIFGX-JBLDHEPKSA-N 319.434 2.106 30 40 DEEB C#CCOc1ccc(CN2C[C@H]3CCCN3C[C@H]2C)cc1OC 19575098 HVVRVTPSJPCGEC-NVXWUHKLSA-N 314.429 2.376 30 40 DEEB COC1=CC(=O)[C@]2(Oc3cc(OC)cc(OC)c3C2=O)[C@H](C)C1 205421341 RFCKBUUKRORCHH-VVVCHXIZSA-N 318.325 2.157 30 40 DEEB C=C(C)C(=O)N1CCC[C@@]2(CCCN(Cc3ccnn3C)C2)C1 2056224652 OLDHRLMFLHEXMV-GOSISDBHSA-N 316.449 2.201 30 40 DEEB CC(=O)c1ccc(NC(=O)CO/N=C(/N)c2cccs2)cc1 50512881 NWOKKDGSUBMFLA-UHFFFAOYSA-N 317.370 2.226 30 40 DEEB CC[C@H](C)C(=O)[C@@H](C#N)C(=O)c1ccc(Cn2cncn2)cc1 100700612 OIQSDPNQLIEQBD-SWLSCSKDSA-N 310.357 2.264 30 40 DEEB C#CCN(C(=O)c1ccnc(O[C@H]2CCOC2)c1)C1CCCC1 97110716 PAMKJJWWVWNIGK-INIZCTEOSA-N 314.385 2.267 30 40 DEEB N#CC1(NC(=O)CSc2ccncc2[N+](=O)[O-])CCCCC1 58014371 MGCSCWFKBCECCD-UHFFFAOYSA-N 320.374 2.425 30 40 DEEB N#CC1(NC(=O)c2ccc(Br)s2)CCOCC1 71908927 XOSLXUOSXYCQIX-UHFFFAOYSA-N 315.192 2.313 30 40 DEEB Cc1ccccc1C(=O)C1=C2SCCN2C(=O)[C@@H]1CC(=O)O 62716486 HCTSOGNULPTQPJ-LLVKDONJSA-N 317.366 2.069 30 40 DEEB N=C1NN(c2ccccc2)C(=N)/C1=N/Nc1cccc(C(=O)O)c1 4477468 VACALTMUXMGICE-PFLVAFOFSA-N 322.328 2.132 30 40 DEEB C=CCN1C(=O)c2ccc(C(=O)N3CCCCCC3)cc2C1=O 14183019 IFXDBIZNGYBEIH-UHFFFAOYSA-N 312.369 2.485 30 40 DEEB COc1ccc(OCC(=O)O/N=C(\N)c2cccc(C)c2)cc1 4685146 RKAMJWSKIWDVKM-UHFFFAOYSA-N 314.341 2.246 30 40 DEEB COC(=O)c1cccc(C(=O)N(CCC#N)Cc2ccccn2)c1 69559984 ARJWHZUDKWCIAD-UHFFFAOYSA-N 323.352 2.424 30 40 DEEB COc1ccccc1CN/C(N)=N/C[C@H](O)C1CCCCC1 69654589 HPHRKHXAELQISE-HNNXBMFYSA-N 305.422 2.041 30 40 DEEB N#Cc1nc(N)n(CCOc2ccc(F)cc2Cl)c1C#N 95988633 PGODGSTUHWXLCF-UHFFFAOYSA-N 305.700 2.080 30 40 DEEB C=CCN1CCO[C@H]2CCN(C(=O)Cc3ccsc3)CC[C@@H]21 96249296 WQMXHAMHMWOCSQ-HOTGVXAUSA-N 320.458 2.168 30 40 DEEB Cc1cnc(OC[C@H]2CCCN(c3cc(C#N)ccn3)C2)nc1 1776001521 XVUGTSUETXRPFO-HNNXBMFYSA-N 309.373 2.347 30 40 DEEB C#CCNC(=O)c1ccccc1NC(=O)[C@H](OC)c1ccccc1 97236541 FCCRSCUVFIFRCR-QGZVFWFLSA-N 322.364 2.376 30 40 DEEB C[C@@H](C#N)Sc1nnc(-c2cccc(Br)c2)n1N 7158173 GBNGOJRFGAVDMG-ZETCQYMHSA-N 324.207 2.426 30 40 DEEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)c1ccc2c(c1)COC2 50204741 RJYTVIZPQNZRJT-UHFFFAOYSA-N 322.342 2.015 30 40 DEEB CCCCCCCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C 3132722 OODLXFIANAMGJJ-UHFFFAOYSA-N 324.450 2.463 30 40 DEEB COc1ccc(C)cc1N/N=C1/C(=O)N(c2ccccc2)N=C1N 17750278 DDAYNQISXDNCGI-HMMYKYKNSA-N 323.356 2.091 30 40 DEEB Cc1noc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1 25448263 WKEHMGTZLXNDPK-UHFFFAOYSA-N 312.285 2.299 30 40 DEEB C=CCN(CC(=O)Nc1ccccc1C(N)=O)C1CCCC1 58210548 HBTAQPHLFNJGFR-UHFFFAOYSA-N 301.390 2.155 30 40 DEEB CCNC(=O)c1cccc(NC(=O)COc2ccccc2C#N)c1 14573196 NFCUTJOCHRJVTR-UHFFFAOYSA-N 323.352 2.325 30 40 DEEB CCCNC(=O)CC/N=C(/N)Nc1ccc(OC(C)C)cc1 69528940 MNFCDFLWCIVQFP-UHFFFAOYSA-N 306.410 2.117 30 40 DEEB N#Cc1ccc(COC(=O)c2ccnc(-n3ccnc3)c2)cc1 97164142 GUDODANBMBIMGM-UHFFFAOYSA-N 304.309 2.496 30 40 DEEB CC(C)Cn1cnc(S(=O)(=O)/N=C(\O)c2ccccc2)c1 97083175 VRCWBUXAGIXDQG-UHFFFAOYSA-N 307.375 2.233 30 40 DEEB Cn1cc(CCCN2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 89755622 DBZWPKOIRBPLEM-IBGZPJMESA-N 323.444 2.235 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1C 32575616 IDOVJWXSECIIGP-SXGWCWSVSA-N 320.370 2.027 30 40 DEEB CS(=O)(=O)NCc1ccc(N[C@H]2CCC[C@H](C#N)C2)cc1 193264917 QOWIRGNCZREAOR-ZFWWWQNUSA-N 307.419 2.230 30 40 DEEB C=CCn1c(S[C@@H]2CCCC[C@H]2O)nnc1-c1cnccn1 93904643 WYBUZRCNERARGS-CHWSQXEVSA-N 317.418 2.317 30 40 DEEB C#CCN1C(=O)S/C(=C\c2cccc(OCC)c2O)C1=O 15012739 GXVFVIVPWPKEOX-XFXZXTDPSA-N 303.339 2.460 30 40 DEEB C=CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 2423936 QKIDUTKHSMPSHI-UHFFFAOYSA-N 313.357 2.082 30 40 DEEB C[C@H]1C[C@H]1c1ccc(CN(CC(=O)NCCC#N)C2CC2)o1 30152641 ZIOMQKATQSWKIT-SWLSCSKDSA-N 301.390 2.397 30 40 DEEB Cc1cc(C)n(/N=C/c2cccc(Cl)c2)c(=O)c1C(N)=O 49219 OVDPYMCVVSUHQH-QGMBQPNBSA-N 303.749 2.100 30 40 DEEB CC[C@]1(C)NC(=O)N(/N=C/C=C/c2ccccc2OC)C1=O 20934841 WDVOMVDHSGYROV-HQDPKDCWSA-N 301.346 2.415 30 40 DEEB Cc1ccccc1OCc1nc(C#N)c(NCCN(C)C)o1 108760 QZBRBMXRCJEFTJ-UHFFFAOYSA-N 300.362 2.407 30 40 DEEB N#Cc1cccnc1NCCNC(=O)/C=C/c1ccc(F)cc1 47252775 GHYNXMJLEWGZNP-VMPITWQZSA-N 310.332 2.334 30 40 DEEB N#Cc1cc(F)c(N2CCC[C@H](C(=O)NC3CC3)C2)c(F)c1 58281390 AXUHCNGKMRPYAO-NSHDSACASA-N 305.328 2.331 30 40 DEEB Cc1ccc(-c2n[nH]c(/N=C(\O)C3=NN(C)C(=O)CC3)n2)s1 58226630 GECQBRJMNDRIGL-UHFFFAOYSA-N 318.362 2.038 30 40 DEEB N#CCOC(=O)Cc1csc(COc2ccc(F)cc2)n1 10751608 XZFDWBOUFYTDKE-UHFFFAOYSA-N 306.318 2.470 30 40 DEEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1ccc(O)c([N+](=O)[O-])c1 97112702 URCMRFPBKAPCEN-JTQLQIEISA-N 303.318 2.455 30 40 DEEB Cc1ccc(-c2n[nH]c(=O)n2/N=C\c2ccc([N+](=O)[O-])cc2)cc1 31871583 VWEUESNEPMAXPJ-YVLHZVERSA-N 323.312 2.337 30 40 DEEB CCN(C[C@@H]1CCN(c2nccnc2C#N)C1)CC(F)(F)F 96449429 FZMZHPJLFJPFQS-NSHDSACASA-N 313.327 2.059 30 40 DEEB CC(C)CNC(=O)N1CCC[C@@H](CC(=O)N(C)[C@@H](C)CC#N)C1 96420777 MKCOFFITXLADGY-GJZGRUSLSA-N 322.453 2.215 30 40 DEEB CCCC#C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)C1CCCC1 1640771 XDXCEWNBVOZWDO-MJGOQNOKSA-N 319.445 2.349 30 40 DEEB COC[C@@H](O)CNc1cc(C)c(C#N)c2nc3ccccc3n12 78774626 UYANJQGLIDBMJK-LBPRGKRZSA-N 310.357 2.087 30 40 DEEB CC1(C)CC(NC(=O)COc2ccc(C#N)cc2)CC(C)(C)N1 3257819 IASLJHVJULFTTF-UHFFFAOYSA-N 315.417 2.362 30 40 DEEB Cc1nc(C#N)c(NC[C@H](c2cccs2)N2CCOCC2)o1 27794048 HZUYCVLSONVVDS-CYBMUJFWSA-N 318.402 2.402 30 40 DEEB Cc1nc(CCNC(=O)[C@H](C)Oc2ccccc2C#N)cs1 29785080 NEGAPVWNXRQVLM-NSHDSACASA-N 315.398 2.449 30 40 DEEB C[C@@H]1C[C@@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 67798108 KPMJGJRCSFCQRG-DOMZBBRYSA-N 324.384 2.422 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)Cc2ccc(F)cc2)c1 7514891 SJFKOUDQFBXPAQ-UHFFFAOYSA-N 312.300 2.422 30 40 DEEB CCOC1CCN(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1 71820658 IVOFADLBPXXLDI-CYBMUJFWSA-N 302.374 2.353 30 40 DEEB COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1C(N)=O 225959526 XBCVKRQCWSQQTP-UHFFFAOYSA-N 301.346 2.207 30 40 DEEB CCS[C@@H]1CC[C@@H](N(C)S(=O)(=O)N(C)[C@H](C)CC#N)C1 252497446 QHXPJBGHEGYZEA-JHJVBQTASA-N 319.496 2.071 30 40 DEEB Cc1nc(C)n([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 72235160 WYVHPFNMBROCHB-MRXNPFEDSA-N 309.373 2.244 30 40 DEEB C=C[C@@]12CN(C)[C@H]3[C@@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 253612785 NFYYATWFXNPTRM-VULHWSBQSA-N 322.408 2.028 30 40 DEEB biogenic COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](O)C1CCCCC1 225478923 SEEHVWYVXIGLTE-ZBFHGGJFSA-N 302.374 2.317 30 40 DEEB CC(=O)Nc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 1626021 ILCRETRYCYBSOE-VCHYOVAHSA-N 307.309 2.275 30 40 DEEB C=CCNC(=O)c1cc(OC)c(Br)c(OC)c1 7949400 WHZFKIDMZSFGNI-UHFFFAOYSA-N 300.152 2.382 30 40 DEEB C=C[C@@H](CC(=O)OC[C@H]1CCCN1C(N)=O)c1ccccc1 95443304 ADSUXFPXBPWUKI-DZGCQCFKSA-N 302.374 2.433 30 40 DEEB CCN(C(=O)CCOC1CCOCC1)c1ccc(C#N)cc1 95435352 SXNDKBMFLZBKSS-UHFFFAOYSA-N 302.374 2.497 30 40 DEEB CC(C)N1CC(=O)N(/N=C/c2ccncc2)[C@H]1c1ccncc1 408978095 YBWVIKXDRRHPSF-PBGVMVHZSA-N 309.373 2.062 30 40 DEEB Cc1ccc(S(=O)(=O)NC[C@H](C)C#N)cc1Br 96451080 ARLUPFMDOTVPPR-MRVPVSSYSA-N 317.208 2.196 30 40 DEEB COc1ccc(C=Nn2c(S)nnc2C(F)(F)F)cc1 245318975 YLVKBAQHVPJRIE-UHFFFAOYSA-N 302.281 2.476 30 40 DEEB C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)OC 11214471 LXRPPOAOUDGKNS-CQSZACIVSA-N 318.398 2.217 30 40 DEEB CC(C)(C)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 40087065 LNFUNJJWESATKE-UHFFFAOYSA-N 302.378 2.118 30 40 DEEB C[C@H](CC#N)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 53610150 QPSRAOOPUPAAEM-CYBMUJFWSA-N 305.809 2.329 30 40 DEEB N#Cc1c(SCc2cccnc2)sc2c(=O)[nH]c(O)nc12 4973630 DDPIIFNVZMVTPY-UHFFFAOYSA-N 316.367 2.249 30 40 DEEB CCCS(=O)(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 69623717 JTVGHFZJONGRSZ-UHFFFAOYSA-N 308.403 2.141 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@H](C)c1cccc(O)c1 106849216 NGFWYPVAGOLFEX-DYVFJYSZSA-N 303.406 2.439 30 40 DEEB CCc1nc2n(n1)C[C@@H](NCc1cn3ccccc3c1C#N)CC2 69769236 DZBYPDDCRHRUAB-AWEZNQCLSA-N 320.400 2.069 30 40 DEEB CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)c(O)c1 12562111 SIZRILDZWSFJEO-LICLKQGHSA-N 315.377 2.076 30 40 DEEB COc1ccccc1CNCC(=O)Nc1sccc1C#N 58123264 LHXNNVKAOXUOGY-UHFFFAOYSA-N 301.371 2.357 30 40 DEEB C[C@H]1CN(CC2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 65562454 DLWQJRGZEXXIKI-GASCZTMLSA-N 314.433 2.279 30 40 DEEB Cc1ccccc1-c1nnn(CC(=O)Nc2sccc2C#N)n1 7455111 QRHGEMIOFXQVMF-UHFFFAOYSA-N 324.369 2.220 30 40 DEEB N#C[C@@H](C(=O)c1ccco1)c1nc(N)nc(Nc2ccccc2)n1 9338869 GRUVFHGAJDZYFN-NSHDSACASA-N 320.312 2.280 30 40 DEEB N#Cc1cc(F)ccc1NC[C@@]1(N2CCOCC2)CCSC1 71893831 QESWJEIMSJFDFP-INIZCTEOSA-N 321.421 2.317 30 40 DEEB CCO[C@H]1C[C@H](NS(=O)(=O)CCCC#N)C12CCCCC2 98018591 KFJUNTLGSMTEMD-KBPBESRZSA-N 314.451 2.337 30 40 DEEB C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC(CC#N)CC2)c1 1528094847 OVSYCRCWRXHUOC-UHFFFAOYSA-N 313.357 2.283 30 40 DEEB CCCS(=O)(=O)CC(=O)N(CCC#N)c1ccc(C)c(C)c1 79000334 PXTNIZHKUUZLCX-UHFFFAOYSA-N 322.430 2.375 30 40 DEEB C=CCn1c(NCCc2ccccc2)nc2c(C)nn(C)c2c1=O 32652674 LUSFKOUVQCFVFC-UHFFFAOYSA-N 323.400 2.279 30 40 DEEB C=C(Br)COC(=O)c1ccnc(-n2ccnc2)c1 187645683 AGRNLMZHMGDWMX-UHFFFAOYSA-N 308.135 2.333 30 40 DEEB C=CC[C@H](CC)NC(=O)NCC(=O)N1Cc2ccccc2C1 225585180 GROFLKLTKGCYCH-HNNXBMFYSA-N 301.390 2.183 30 40 DEEB COc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)c2ccccc2)cc1 242648384 QVQROCXJISPUNR-BRWVUGGUSA-N 316.378 2.450 30 40 DEEB C=CCN(Cc1ccc([N+](=O)[O-])cc1)[C@]1(C)CCS(=O)(=O)C1 575420744 JXRXDNURLJOFPA-OAHLLOKOSA-N 324.402 2.160 30 40 DEEB COC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2C#N)c([N+](=O)[O-])c1 585141504 APTQRJMDHGDWNV-MWLCHTKSSA-N 304.306 2.271 30 40 DEEB CC(=O)C1=C(C)NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)C1 1857657204 FWNTWGZZTVSDGI-CYBMUJFWSA-N 300.358 2.323 30 40 DEEB CCCC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)C(C)(C)C/C1=N/OCC 100162635 WULKMVHJDWOWAT-NCCRNRFZSA-N 311.378 2.153 30 40 DEEB biogenic CC/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1CC 100572478 NKQUIQVZHWSVQC-JTFSYWPOSA-N 323.393 2.494 30 40 DEEB CCOc1ccc(C#N)cc1NC(=O)c1n[nH]c(C)c1[N+](=O)[O-] 69812944 NCDPRQAOKTULGU-UHFFFAOYSA-N 315.289 2.149 30 40 DEEB C[C@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2nc(N)nn21 18197849 HBNCTPAQPJPAGQ-YUMQZZPRSA-N 301.375 2.309 30 40 DEEB CCCc1c(/C(O)=N/S(C)(=O)=O)cnn1-c1ccccc1 97107089 MISLSIZDXLOKIQ-UHFFFAOYSA-N 307.375 2.089 30 40 DEEB N#C[C@H](c1ccc([N+](=O)[O-])cc1)c1nnnn1-c1ccccc1 59461406 GZJZIVJKJLFVCV-CQSZACIVSA-N 306.285 2.226 30 40 DEEB Cc1noc(C)c1COc1ccccc1/C(O)=N/S(C)(=O)=O 48479636 GZEMXQUGRNJLSU-UHFFFAOYSA-N 324.358 2.135 30 40 DEEB N#C[C@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCOC1 95399725 RFZBRIMXJASPHO-BMIGLBTASA-N 317.776 2.409 30 40 DEEB Cc1nsc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)n1 1776007899 LBIYIEVKZCXQOV-ZDUSSCGKSA-N 315.402 2.409 30 40 DEEB C=C1[C@@H](OC(C)=O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 13320731 GYTSMBNRXNOQKU-UOJCXKCYSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CSc1ncc(C#N)c(N2CC(Cn3cc(Cl)cn3)C2)n1 1889090325 AKSMGFUTCGAPKJ-UHFFFAOYSA-N 320.809 2.056 30 40 DEEB N#Cc1ccc(CN2CCC[C@H]2C(=O)NCc2ccco2)cc1 31557445 DNKSDNQLWDJVIT-KRWDZBQOSA-N 309.369 2.432 30 40 DEEB N#Cc1c(Cl)nsc1NCCc1nnc2ccccn12 44974922 ORGDQTXVACAMIH-UHFFFAOYSA-N 304.766 2.365 30 40 DEEB N#Cc1ccc(NC(=O)CCN(C[C@@H]2CCOC2)C2CC2)cc1 58325780 OUTYBCOKOIGNJG-HNNXBMFYSA-N 313.401 2.388 30 40 DEEB COc1cc(C#N)ccc1O[C@H](C)C(=O)NCc1ccco1 5198579 PBTGRPJOFLLKIK-LLVKDONJSA-N 300.314 2.244 30 40 DEEB C#CCNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1Cl 96413464 XHTYNPKXRCSGFW-UHFFFAOYSA-N 304.655 2.047 30 40 DEEB CC(C)(C)OC(=O)CCC(=O)NCc1cc(C#N)ccc1F 192322422 HWAGCTFYDPNTJW-UHFFFAOYSA-N 306.337 2.435 30 40 DEEB C/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 585139870 LNWJAZPEAPXMHS-RTGRKSDTSA-N 313.376 2.428 30 40 DEEB CC/N=C1/S/C(=C/C(=O)OC)C(=O)N1c1cccc(OC)c1 5243925 GJBNIZLWVPWWAU-JDHQLRNLSA-N 320.370 2.208 30 40 DEEB CC(C)c1cccc(O[C@@H](C)C(=O)N2CCOC[C@@H]2C#N)c1 76042266 IBKMVQQYRPSGHP-ZFWWWQNUSA-N 302.374 2.328 30 40 DEEB C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCO2 535724 SHOAYIYXGKLRBB-UHFFFAOYSA-N 307.346 2.006 30 40 DEEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(N)=S)o1 2772297 XTUQLPVOEFWYLS-VIZOYTHASA-N 320.330 2.031 30 40 DEEB C=CCNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 4535338 XMGMKPQHANYLMN-UHFFFAOYSA-N 306.793 2.494 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)C31CC1 100411223 DOMONBMECHFZQX-YHUYYLMFSA-N 304.349 2.255 30 40 DEEB CC(C)(C)n1cc(C#N)c(NS(=O)(=O)c2cccc(F)c2)n1 84325753 ASIVIDBTVHMONX-UHFFFAOYSA-N 322.365 2.450 30 40 DEEB CCOc1cc(/C=N\Nc2ccccc2)ccc1OCC(N)=O 409203906 ZTFOZDUZWCZYFC-ODLFYWEKSA-N 313.357 2.395 30 40 DEEB C#CCOC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 66231258 BGHQPVZIDZNTGX-KRWDZBQOSA-N 323.348 2.343 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nnnn1-c1ccc(C)c(C)c1 15030129 VKRMEHJKMVAAAW-LBPRGKRZSA-N 317.418 2.062 30 40 DEEB C[C@@H]1C[C@@H]1NC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 71803226 RALBTDQQFCNNTO-PBHICJAKSA-N 312.417 2.184 30 40 DEEB Cn1c(N)nnc1SCc1ccc(C#N)cc1Br 97046839 GKOBFXSZEIWOSR-UHFFFAOYSA-N 324.207 2.324 30 40 DEEB N#Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)cc1 72287399 ATSGVKPAFKUADT-AEFFLSMTSA-N 319.364 2.308 30 40 DEEB CCO[C@@H]1C[C@H](O)C12CCN(c1ccc(F)cc1C#N)CC2 84800906 NXVCCPDIXWERAP-JKSUJKDBSA-N 304.365 2.454 30 40 DEEB C=CCOCc1cncc2c1CCN(C(=O)c1cccn1C)C2 96086782 ZMWIRUATJXZAGE-UHFFFAOYSA-N 311.385 2.321 30 40 DEEB N#Cc1cccc(S(=O)(=O)N(c2cn[nH]c2)C2CCCC2)c1 95939541 JNSQZKFKEKZCAH-UHFFFAOYSA-N 316.386 2.419 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)CN1C(=O)CSc2ccccc21 56409741 FUKMGIZJMKDXRJ-GFCCVEGCSA-N 317.414 2.133 30 40 DEEB CC(C)NC(=O)Nc1ccc(C(=O)N(CC#N)C2CC2)cc1 58294616 UVMPIFJDBHZYAV-UHFFFAOYSA-N 300.362 2.345 30 40 DEEB C#CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1 58292516 MDEVORHRBUGHFI-TXEJJXNPSA-N 305.353 2.194 30 40 DEEB CCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cccc(C#N)c1 10353512 GCFBLYYMRSIKOZ-HNNXBMFYSA-N 313.357 2.434 30 40 DEEB C=CCn1nnc(NC(=O)COc2ccc(C(C)C)cc2)n1 10148943 XIXOAUMZWNEUOP-UHFFFAOYSA-N 301.350 2.000 30 40 DEEB CCCCCCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O 48557040 GREKIJKLOPRXTN-UHFFFAOYSA-N 318.377 2.220 30 40 DEEB Cc1cs/c(=N\N=C\c2ccc(Br)cc2)n1N 4482818 DLBFZXMEJRLSID-IGANGESJSA-N 311.208 2.269 30 40 DEEB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)n1ncc(C#N)c1N 66078184 CDFAQJNOUDVZSA-QMMMGPOBSA-N 324.262 2.463 30 40 DEEB CCc1n[nH]c2c1[C@H](c1ccc(C#CCCO)cc1)CC(=O)N2 67559090 YQTLVXAZKHRGTJ-AWEZNQCLSA-N 309.369 2.180 30 40 DEEB CN(Cc1ccc2c(c1)OCO2)C(=O)COc1ccccc1C#N 18156221 NHKFXYCBYOGDNI-UHFFFAOYSA-N 324.336 2.324 30 40 DEEB COC(=O)c1sccc1NC(=O)COc1ccccc1C#N 8726436 YNQNVVQGOSIQGX-UHFFFAOYSA-N 316.338 2.424 30 40 DEEB N#Cc1cccc(CN2CC[C@](C(N)=O)(c3ccccc3)C2)c1 411967808 IOSDENINPLBVEL-LJQANCHMSA-N 305.381 2.187 30 40 DEEB CN(Cc1cccnc1)/C(O)=N/c1nc(Cc2ccccc2)n[nH]1 48130251 GDILUWBGLJMSMA-UHFFFAOYSA-N 322.372 2.468 30 40 DEEB Cc1ccnc(N2CC[C@H](Oc3cccnc3N(C)C)C2)c1C#N 225575326 ATCWHTIAVGLQOQ-AWEZNQCLSA-N 323.400 2.380 30 40 DEEB C#CCOc1ccc(CN2C[C@H]3CCCN3C[C@@H]2C)cc1OC 19575746 HVVRVTPSJPCGEC-DOTOQJQBSA-N 314.429 2.376 30 40 DEEB O=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1N1CCCC1 95037 POJAIHQUHFGYFH-UHFFFAOYSA-N 315.200 2.231 30 40 DEEB N#Cc1ccnc(O[C@@H]2CCCN(C(=O)c3ccncc3)C2)c1 575608064 WAPKOWQGPKNOIZ-OAHLLOKOSA-N 308.341 2.032 30 40 DEEB CC(=O)c1cccc(O[C@H](C)C(=O)[C@H](C#N)/C(O)=N/C2CC2)c1 103770100 ZYCXAMKSSDNBLM-ABAIWWIYSA-N 314.341 2.484 30 40 DEEB Cn1cc([C@@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2ccc(F)cc2)cn1 71859268 NUOIWPJHSAFGIR-QWHCGFSZSA-N 323.349 2.008 30 40 DEEB CCOCCCN/C(N)=N/Cc1ccc(COC(C)C)cc1 69901418 OOUMZMTWCKTKPL-UHFFFAOYSA-N 307.438 2.443 30 40 DEEB N#Cc1ccc(CS(=O)(=O)NCCc2ccccc2)cc1 8777210 AFPYZVXSBJSKDN-UHFFFAOYSA-N 300.383 2.220 30 40 DEEB COCCN/C(=N/CCc1ccccn1)N1CCc2ccccc21 69617319 FJUIOGSKWVSFSW-UHFFFAOYSA-N 324.428 2.279 30 40 DEEB Cc1nnc(N[C@@H]2CCc3nc(C(C)C)nn3C2)c(C#N)c1C 72276375 BASFNZCHDJNLJR-GFCCVEGCSA-N 311.393 2.107 30 40 DEEB Cc1cnc(CNC(=O)NCc2cccc(OCC#N)c2)s1 96440241 LMAUMVZOFPOCNP-UHFFFAOYSA-N 316.386 2.353 30 40 DEEB CCc1ccc2nc(N=C3NCN(C(C)C)CN3)nc(C)c2c1 19325506 ZFMZDFOEIRKIJD-UHFFFAOYSA-N 312.421 2.306 30 40 DEEB Cc1ccc(-c2cc(=O)[nH]c(/N=C(\N)N3CCCCC3)n2)cc1 19819785 IGOLMUMYNMSMGO-UHFFFAOYSA-N 311.389 2.177 30 40 DEEB C=C(C)CN(CC)C(=O)C(=O)Nc1cnc(C(C)(C)C)nc1 154610032 FMIXUOUFKYJTMR-UHFFFAOYSA-N 304.394 2.137 30 40 DEEB Nc1ccc(S(=O)(=O)N/N=C/c2ccccc2Cl)cc1 1595779 ACQHBJZFWLFDNS-CXUHLZMHSA-N 309.778 2.235 30 40 DEEB CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2 4057229 PUJPOIHBALWYLW-UHFFFAOYSA-N 318.398 2.365 30 40 DEEB CCOC(=O)Cc1csc(NC(=O)N(C)[C@H](C)CC#N)n1 79021041 QNFHTOFDXKIOMN-SECBINFHSA-N 310.379 2.015 30 40 DEEB N#CCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 4167870 OMZQUWKLATXAKP-NSHDSACASA-N 301.371 2.191 30 40 DEEB C=C1C[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H](C1)N2C 104310537 AVOJQKKMOHRDQQ-CWRNSKLLSA-N 307.415 2.492 30 40 DEEB COC(=O)c1oc(CO/N=C(/N)Cc2csc(C)n2)cc1C 58421433 OUVJGCMJUMUUGU-UHFFFAOYSA-N 323.374 2.171 30 40 DEEB CCc1cc(N(C)CC(=O)NC)n2c(nc3ccccc32)c1C#N 8376242 ZFRJZHAVZPYAFG-UHFFFAOYSA-N 321.384 2.104 30 40 DEEB C=CCNC(=O)c1ccc(NC[C@H](O)Cc2ccccc2)nc1 75610931 LIKLWUFYDWGBDG-MRXNPFEDSA-N 311.385 2.013 30 40 DEEB CCC[C@@]1(C)C(=O)NCCN1CCCC1(C#N)CCOCC1 330405842 WKMYBVNTPPKDOS-INIZCTEOSA-N 307.438 2.078 30 40 DEEB CC(C)NC(=O)CCCC(=O)N[C@H](C#N)c1ccc(F)cc1F 79001349 QYBLTBUNTHXLKR-CQSZACIVSA-N 323.343 2.341 30 40 DEEB CS(=O)(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 11611052 KBLLPPHHZODBFT-UHFFFAOYSA-N 315.354 2.182 30 40 DEEB C=CCN1CCOC[C@]2(C1)CN(CC1CCCCC1)CCO2 2055816089 WKSKCXSWGUJXKP-SFHVURJKSA-N 308.466 2.156 30 40 DEEB O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccccc1 4712905 KLAVYIIYWIVDRQ-VCHYOVAHSA-N 304.309 2.053 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H](OC(C)=O)[C@@H]12 52429238 JJMLQAVFDJXJAL-DGXXTLIISA-N 306.358 2.304 30 40 DEEB Cc1nc(C#N)c(-n2cc(C(=O)c3cc(F)ccc3O)cn2)o1 55149269 JIKKSMAIKOTGLT-UHFFFAOYSA-N 312.260 2.116 30 40 DEEB C=CCN1C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2C1=O 14188403 FAKMBXGVNGKJEF-UHFFFAOYSA-N 312.369 2.341 30 40 DEEB Cc1ccc(C(=O)[C@H](C#N)c2nnnn2-c2ccccc2)cc1 16291745 AQROZNLHZCPVIO-HNNXBMFYSA-N 303.325 2.461 30 40 DEEB CCOC(=O)/C=C/c1ccc(NCC(=O)N(C)CCC#N)cc1 75572240 VILUQEFAEMCRHM-JXMROGBWSA-N 315.373 2.047 30 40 DEEB CC(C)c1cc(/C(O)=N/S(=O)(=O)c2cccc(F)c2)[nH]n1 96442695 ZECFYQOLULWSNL-UHFFFAOYSA-N 311.338 2.366 30 40 DEEB CC(C)c1nc(S(=O)(=O)N(C)Cc2ccc(C#N)cc2)c[nH]1 96446589 IFWVGHRLUPQXIC-UHFFFAOYSA-N 318.402 2.225 30 40 DEEB Cc1csc([C@@H](C)CNC(=O)Nc2ccn(CCC#N)n2)n1 97113299 IMLMMUDNAUSWEE-JTQLQIEISA-N 318.406 2.487 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@H]([N+](=O)[O-])[C@H]2c1ccc(F)cc1 100254880 HGUICGRCMLBSGF-QWHCGFSZSA-N 318.308 2.332 30 40 DEEB Cc1nnc(N2CCC(Oc3ccccn3)CC2)c(C#N)c1C 79061554 ZUDQBRSIARJCAC-UHFFFAOYSA-N 309.373 2.408 30 40 DEEB N#Cc1cccc(NC(=O)CCN2C(=O)c3ccccc3C2=O)c1 3325390 OKUJICXVROWEQY-UHFFFAOYSA-N 319.320 2.183 30 40 DEEB O=C1CSC(N/N=C/c2ccccc2OC(F)(F)F)=N1 27299183 JIARFWMPCUOZNU-PJQLUOCWSA-N 303.265 2.138 30 40 DEEB N#CC1(C#N)[C@H]2C=C[C@@H]3C(=O)[C@@H]2[C@@H](c2ccccc23)C1(C#N)C#N 104283560 XHBKPFKUYZMYPO-YHUYYLMFSA-N 310.316 2.319 30 40 DEEB Cc1cccc2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)cnc12 13003409 XZBHSNMICIOARD-UHFFFAOYSA-N 318.336 2.215 30 40 DEEB Cc1csc(N2CCCN(C[C@H](C#N)CCC#N)CC2)n1 71825130 HRZLWPTYVWNUND-AWEZNQCLSA-N 303.435 2.407 30 40 DEEB N#Cc1ccc(Cc2nc3c4ccccc4[nH]c(=O)n3n2)cc1 8156625 SIRWWUOKCVCCDA-UHFFFAOYSA-N 301.309 2.033 30 40 DEEB Cc1nccc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)n1 1776007781 FFLOELCKIRZMJH-OAHLLOKOSA-N 309.373 2.347 30 40 DEEB Cc1ccc(-c2csc3ncn(/N=C/N(C)C)c(=O)c23)o1 4144184 HRUAQXCFCFQWOF-LZYBPNLTSA-N 302.359 2.379 30 40 DEEB N#CCNC(=O)CN[C@H](c1cccc(Cl)c1)c1ccccn1 79111156 RUTCHJFEYNEXHP-MRXNPFEDSA-N 314.776 2.054 30 40 DEEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COC)cc21 8959594 IBBHVPSOYQSXQD-UHFFFAOYSA-N 318.373 2.209 30 40 DEEB C=CCN(CC(F)(F)F)C(=O)[C@@H]1COc2ccccc2O1 58364000 XROQTZFTXXTFLN-LBPRGKRZSA-N 301.264 2.403 30 40 DEEB N#Cc1cc([N+](=O)[O-])cn(Cc2cc(F)cc3cccnc23)c1=O 46028765 BCKVAOBRCQWPKV-UHFFFAOYSA-N 324.271 2.364 30 40 DEEB NC(=S)/C(=N/Nc1ccc(Cl)cc1)C(=O)N1CCCC1 4468953 NGOQAHDARRJWDN-BOPFTXTBSA-N 310.810 2.016 30 40 DEEB C=CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C(C)C)C2)cc1 4498394 CUYVUKNXPRMUFB-CYBMUJFWSA-N 302.374 2.447 30 40 DEEB CN(Cc1ccco1)Cc1nc2ccccc2c(=O)n1CC#N 14141235 MWYREQWBSQVKNM-UHFFFAOYSA-N 308.341 2.145 30 40 DEEB C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S1 7883190 MFDLKOFPBLTLQT-ZDUSSCGKSA-N 313.382 2.386 30 40 DEEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1O 409116416 MJTZNVMLYWNQMA-LZYBPNLTSA-N 318.289 2.159 30 40 DEEB N#Cc1ccncc1C(=O)N1C[C@@H]2CN(c3ccccc3)C[C@H]2C1 569939831 FIOHVHVUXPDUIK-HOTGVXAUSA-N 318.380 2.162 30 40 DEEB COc1ccc(/C(C[C@@]2(O)C(=O)Nc3ccccc32)=N\O)cc1 13409592 FAWHICXLSKPQDK-STZPCZCHSA-N 312.325 2.104 30 40 DEEB COC1(NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=CC(=O)C=C1C 16807541 ZNUVUHMATAXMQT-UHFFFAOYSA-N 316.313 2.143 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)C3CC(F)(F)C3)[C@@H]2C1 1565553590 FIGVUJWXZVNPBW-YUTCNCBUSA-N 315.360 2.240 30 40 DEEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]([N+](=O)[O-])O2 100929287 BPRFNHWBTAOYBS-TZMCWYRMSA-N 304.258 2.319 30 40 DEEB O=[N+]([O-])c1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1O 408961799 FEHKVYRBZNWFSE-VGOFMYFVSA-N 303.234 2.050 30 40 DEEB CCOc1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2C)cc1 17779140 AVHYRQUXPPPFMH-ICFTUWFRSA-N 308.359 2.121 30 40 DEEB N#Cc1cccnc1NCc1ccc(CN2CCOCC2)cc1 18061610 JTAVMIXDJHOVFN-UHFFFAOYSA-N 308.385 2.398 30 40 DEEB C[C@@H]1CN(CCCCNC(=O)C#Cc2ccccc2)C[C@@H](C)O1 85455754 RORMFZFDSSXPDW-IAGOWNOFSA-N 314.429 2.044 30 40 DEEB C=CCn1nc(C)c(CCC(=O)Nc2ccn(CC)n2)c1C 72242955 SJYZMYWCGUDRPN-UHFFFAOYSA-N 301.394 2.474 30 40 DEEB CC1(C)OB(c2cc(C#N)ncc2Br)OC1(C)C 198023916 QYYMMIXHBYTYFZ-UHFFFAOYSA-N 308.972 2.015 30 40 DEEB CC(C)N1CCO[C@@H]2CN(Cc3cccc(C#N)c3)CC[C@@H]2C1 96249575 PFAVXWFVCSXAEN-RTBURBONSA-N 313.445 2.489 30 40 DEEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccco2)CC1 245015308 LVFACMWSDLTOAT-HAQNSBGRSA-N 312.329 2.061 30 40 DEEB C=CC/N=C(\NCCCOCC1CC1)NCc1nc(C)cs1 72271952 NULLUUFCTKXSTJ-UHFFFAOYSA-N 322.478 2.489 30 40 DEEB N#Cc1ccnc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)c1 57429433 LKXGSYXYOSXRDH-UHFFFAOYSA-N 323.400 2.076 30 40 DEEB N#Cc1cccc(NC(=O)Cn2ncc3c([N+](=O)[O-])cccc32)c1 97165734 MDQFNJXZELWYSN-UHFFFAOYSA-N 321.296 2.455 30 40 DEEB CC1(C)OB(c2ccc(NC(=O)C(F)(F)F)cc2)OC1(C)C 196236257 HGZQPOXNGFTPNQ-UHFFFAOYSA-N 315.100 2.487 30 40 DEEB CC(C)=N/N=C1\S[C@@H](CC(=O)O)C(=O)N1Cc1ccccc1 1466317 OEHNDTPTUSSVGQ-JTFSYWPOSA-N 319.386 2.357 30 40 DEEB C=CCn1c(=S)[nH]c2cc(C(=O)N3CCCC3)ccc2c1=O 211067 AWTRIPYHVDEZPH-UHFFFAOYSA-N 315.398 2.481 30 40 DEEB C[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 137927309 ZGSIUXJGHMMDAO-ONQXIZJVSA-N 306.325 2.456 30 40 DEEB CC/N=C1/S/C(=C2\C(=O)N(C)c3ccccc32)C(=O)N1CC 2702279 HRXBOUPAZPDOGM-XKALYWTKSA-N 315.398 2.345 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)S(=O)(=O)C(C)C 58245274 CMJCSKDQTPYLMA-HNNXBMFYSA-N 321.442 2.169 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1nc(-c2ccco2)n[nH]1 71910614 NSMGLDXFYZBUPH-UHFFFAOYSA-N 324.300 2.499 30 40 DEEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCO3)o1 48461624 ZRSPQANYDOPDFZ-UHFFFAOYSA-N 323.326 2.053 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)CC 218360333 UNTITUHUSQOYNZ-OWCLPIDISA-N 307.415 2.442 30 40 DEEB C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)[C@H]1CCCO1 44937351 JMEQBCKFNOHZDL-NOZJJQNGSA-N 314.794 2.057 30 40 DEEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 225867627 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N#Cc1nc(NC(=O)Cc2cccc(C(F)(F)F)c2)[nH]c1C#N 26273149 XBACYGHGBLZPSG-UHFFFAOYSA-N 319.246 2.353 30 40 DEEB N#Cc1cc(F)ccc1NC(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO 102685447 GFBHYGRSRKIUFC-WIHQQPEOSA-N 303.337 2.226 30 40 DEEB C#CCNC(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 9155992 MDSFNSKIYVTWOX-UHFFFAOYSA-N 316.382 2.119 30 40 DEEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCC1 5507453 FIZUFHXDNSYLKB-UHFFFAOYSA-N 308.359 2.222 30 40 DEEB Cc1nc(CN2CCCN(c3cccc(F)c3C#N)CC2)no1 69922058 PQCOVAAWJWLVLN-UHFFFAOYSA-N 315.352 2.101 30 40 DEEB CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CCS(C)(=O)=O)cc1 95982280 QXUKABREANEQAH-CQSZACIVSA-N 322.430 2.100 30 40 DEEB N#CCCSc1ccccc1NC(=O)CN1CSCC1=O 95953585 BHMNKFARHHMALF-UHFFFAOYSA-N 321.427 2.164 30 40 DEEB N#Cc1ccsc1N1CC[C@H](Sc2nncs2)C1=O 75107600 ANMHEBCAURUUMD-QMMMGPOBSA-N 308.413 2.369 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 409059276 VUOGDLMBFFZLIY-XOLJGHBVSA-N 322.364 2.082 30 40 DEEB C=CCNC(=O)c1ccc(N2CCC(n3ccnc3)CC2)nc1 79089424 NMCCJKXYPUGCQZ-UHFFFAOYSA-N 311.389 2.035 30 40 DEEB C=CCCC(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1 96372014 LBKWFXBVNFHKLP-UHFFFAOYSA-N 307.415 2.418 30 40 DEEB CC[C@@H]1C(=O)N(CC)C/C1=N\S(=O)(=O)c1ccc(C)cc1 1283082 QHRJWNPCCGRFFB-YZGLPLCXSA-N 308.403 2.013 30 40 DEEB COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1cc(C)on1 15393519 OUYUCFDDZQGKQQ-SNVBAGLBSA-N 301.302 2.269 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CC3(OC)CCC3)[C@@H]2C1 1565554764 ZKSLCGPWRGOQLO-XHSDSOJGSA-N 323.433 2.154 30 40 DEEB CCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nnnn21 151003 PSDRLEPQZIMGAX-HNNXBMFYSA-N 311.345 2.094 30 40 DEEB CC[C@H](O/N=C(/N)c1ccccc1)C(=O)Nc1cc(C)on1 32758571 HLVVFRCMLYRXLG-LBPRGKRZSA-N 302.334 2.037 30 40 DEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccnc1OC)CCO2 105616775 BTYHSKHKCKNXAH-OAGGEKHMSA-N 304.390 2.025 30 40 DEEB N#CC1(C#N)[C@H](C(=O)c2ccc(F)cc2)[C@]12CC[C@H]1CO[C@H]2O1 100249616 NJRVOADUCMXNIY-QEWYBTABSA-N 312.300 2.193 30 40 DEEB N#Cc1cccc(NC(=O)COc2ccc3c(c2)CCC(=O)N3)c1 44896676 JKKJMJBINMLQCO-UHFFFAOYSA-N 321.336 2.460 30 40 DEEB COc1ccc([N+](=O)[O-])cc1NN=C1C(=O)CC(C)(C)CC1=O 4656916 XTWXVNLMVALUNI-UHFFFAOYSA-N 319.317 2.330 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 8114830 WTCRUJAJPRBMAS-UHFFFAOYSA-N 300.339 2.214 30 40 DEEB C=CCOc1ccc(C(=O)O[C@H](CC)C(=O)OC)cc1OC 69508631 FIXBWJBURWBSCD-GFCCVEGCSA-N 308.330 2.368 30 40 DEEB Cc1nc(C)c(CN(C)S(=O)(=O)c2ccc(C#N)cc2)s1 95961905 PWLRUNZWEHUOAB-UHFFFAOYSA-N 321.427 2.452 30 40 DEEB COc1cccc([C@@H]2C3=C(OC(N)=C2[N+](=O)[O-])C(=O)CCC3)c1 36656463 FQBYWYIFDOKIEI-CYBMUJFWSA-N 316.313 2.221 30 40 DEEB N#Cc1ccc(N2CCCN(C(=O)C[C@H]3CCCO3)CC2)cc1 46848027 BKAVLLCGDHEQPQ-QGZVFWFLSA-N 313.401 2.166 30 40 DEEB Cn1cc([C@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 78986146 JCPRBMHGKMZSKE-HZPDHXFCSA-N 311.341 2.017 30 40 DEEB N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1cccc(F)c1 5568813 XZWYOMWEZHJTNS-UHFFFAOYSA-N 317.276 2.406 30 40 DEEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(N)=O 3301986 OUUWRBGBBCDBSX-UHFFFAOYSA-N 312.350 2.352 30 40 DEEB CCOC(=O)[C@H]1CCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1 1711975 JZEAXRREGPIYKR-KBPBESRZSA-N 312.387 2.432 30 40 DEEB CS(=O)(=O)Cc1cccc(C(=O)Nc2sccc2C#N)c1 7987788 PFAJAALXTYNVPN-UHFFFAOYSA-N 320.395 2.417 30 40 DEEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccncc1)O2 102718352 UJWZFMUVSLNJLA-AQMVCYDESA-N 321.340 2.446 30 40 DEEB C=CCNC(=O)Nc1cc(-c2ccccc2C)nn1CCO 60372900 LWXCHBQAJZOUEZ-UHFFFAOYSA-N 300.362 2.158 30 40 DEEB CC(C)N(Cc1ccc(C#N)cc1)Cn1nc2ccccn2c1=O 63729650 HNTHHEBNCCOHGN-UHFFFAOYSA-N 321.384 2.236 30 40 DEEB Fc1ccc(N/C(S)=N/CCN2CCOCC2)c(F)c1F 13684313 HYEZSWDGFXQHLL-UHFFFAOYSA-N 319.352 2.134 30 40 DEEB C=CCn1cnnc1SCC(=O)Nc1ccc(CC#N)cc1 7833490 DOSCUZQPVVIKDD-UHFFFAOYSA-N 313.386 2.261 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H](n2cccn2)C1 69418325 RGLDCULEJLNPCI-GOEBONIOSA-N 324.384 2.386 30 40 DEEB C=CCOc1cccc(/C=C2\SC(NC(C)=O)=NC2=O)c1 409023712 CWRZSOMFELJYOQ-LCYFTJDESA-N 302.355 2.358 30 40 DEEB C=CCNC(=O)Nc1cccc(C(=O)N2CCSCC2)c1 50083646 CJJDXTVOBMUWIH-UHFFFAOYSA-N 305.403 2.183 30 40 DEEB COc1cccc(/C=N/Nc2nnnn2-c2ccccc2)c1OC 5352577 GWMSIJQNJZRNLX-GZTJUZNOSA-N 324.344 2.126 30 40 DEEB CC(=O)N1CCC[C@@]2(COCCN(c3cccc(C#N)c3)C2)C1 2055815388 FEIYEZQKHCUNFE-GOSISDBHSA-N 313.401 2.024 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cccc(Br)c1 50204721 BXHMAWKIMXSQAW-NXEZZACHSA-N 318.192 2.469 30 40 DEEB C[C@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)[C@H](C)C1 78993176 ZDHRNWFLBGNUCG-UONOGXRCSA-N 306.431 2.452 30 40 DEEB C#CCOc1ccc(C[C@@H]2SC(=O)N(CC)C2=O)cc1OC 6952406 JZRCPPRTVIBIKS-AWEZNQCLSA-N 319.382 2.334 30 40 DEEB N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)NC1=O 979865 RYZIOHDNUAAXJF-OQLLNIDSSA-N 319.320 2.318 30 40 DEEB Cc1nnc(NCC(C)(C)N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 24055801 QIZZWEAMFWZZHJ-TXEJJXNPSA-N 317.437 2.265 30 40 DEEB Cc1cc(C)cc(NC(=O)CSc2ncc(C#N)c(N)n2)c1 22031286 VBVIEBWRPSYNQA-UHFFFAOYSA-N 313.386 2.278 30 40 DEEB C[C@H](Oc1ccccc1C(F)(F)F)/C(O)=N/S(C)(=O)=O 66229801 UMHUAPMFYNWRDO-ZETCQYMHSA-N 311.281 2.389 30 40 DEEB N#CC1(NC(=O)COC(=O)CCc2ccco2)CCCCC1 7290850 ACONEZBLBUOLPK-UHFFFAOYSA-N 304.346 2.098 30 40 DEEB CCN(CC#N)C(=O)c1ccc(N2CCN(C(C)C)CC2)cc1 69433805 KFIGDIKFEPJYBE-UHFFFAOYSA-N 314.433 2.203 30 40 DEEB Cn1cc(CCC(=O)N[C@@H](C#N)c2cccc(Cl)c2)cn1 69744576 ZFAPZZDFWUKZAA-AWEZNQCLSA-N 302.765 2.387 30 40 DEEB Cc1nc(/C=C/C(O)=N/S(=O)(=O)c2cccnc2)cs1 42322933 WKCPJDYUILNEOW-SNAWJCMRSA-N 309.372 2.205 30 40 DEEB C[C@H](CCO)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 89370831 TUZOLFLJWPWURB-CQSZACIVSA-N 309.369 2.367 30 40 DEEB C[C@H](NCC(=O)N(C)C1(C#N)CCCCC1)[C@H](C)n1cccn1 89598335 DKLZQEBRLGVHOS-GJZGRUSLSA-N 317.437 2.107 30 40 DEEB CC1(C)CN(C(=O)NCc2ccc(C#N)c(F)c2)[C@@H]2COC[C@@H]21 515464053 BBJWAWREFPKEPT-DZGCQCFKSA-N 317.364 2.264 30 40 DEEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)COC[C@H]1CCCO1 79092058 MRJHZLDSPPWTHN-QGZVFWFLSA-N 316.401 2.491 30 40 DEEB CC(C)(C)OC(=O)N1CCN(c2cccc(N)c2C#N)CC1 95096594 JRBRVPRCINZXEB-UHFFFAOYSA-N 302.378 2.198 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(CC1CCOCC1)C2 96039703 NALJNCIJHIWATH-ZWKOTPCHSA-N 309.450 2.487 30 40 DEEB C=C(Br)CN1C(=O)N[C@](C)(c2cccs2)C1=O 69657687 RCDGZWXKMYEIFV-LLVKDONJSA-N 315.192 2.424 30 40 DEEB N#Cc1cccnc1NC[C@H]1CC(=O)N(CCc2ccccc2)C1 79061671 HXEFIHSZPWVMMO-MRXNPFEDSA-N 320.396 2.456 30 40 DEEB Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@@]1(C#N)CCSC1)C2 79861088 PFAMVGGADKPAAZ-GDBMZVCRSA-N 302.399 2.122 30 40 DEEB CN(C)C1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O 535234 PCPZBMSYLMBSQR-UHFFFAOYSA-N 318.336 2.241 30 40 DEEB N/C(=N/OC[C@H]1CCOC1)c1ccccc1CN1CCCCC1 72296235 RPMSEHBLWFABTN-HNNXBMFYSA-N 317.433 2.346 30 40 DEEB N#C[C@@H](Sc1nnnn1C[C@H]1CCCO1)C1CCCCC1 71908675 DFGPHQZQQKVNHP-CHWSQXEVSA-N 307.423 2.417 30 40 DEEB CCc1nnc(/N=C(\O)c2c(O)[nH]c3ccccc3c2=O)s1 18168220 ALLVXBMXDQPJSI-UHFFFAOYSA-N 316.342 2.284 30 40 DEEB CC/N=C(/NCCn1cccc1)NCc1cc(C#N)ccc1F 195546159 FRXUJGGYIUAWBK-UHFFFAOYSA-N 313.380 2.254 30 40 DEEB C=CCN1CC2(CCN(Cc3ccc(F)cc3)CC2)OCC1=O 96201369 CFVPJPMQEMGIPO-UHFFFAOYSA-N 318.392 2.205 30 40 DEEB N#CC1(NC(=O)COC(=O)c2ccccc2Cl)CCCC1 5059774 QIVILOJSNCZVHD-UHFFFAOYSA-N 306.749 2.449 30 40 DEEB CC(C)CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccoc2)n1 101022423 VBMIZXCNGCNIOO-NSHDSACASA-N 317.370 2.498 30 40 DEEB CCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 1713384 JDPAAAKNEJTVJG-UHFFFAOYSA-N 324.450 2.413 30 40 DEEB CN(C)c1nc(CNC(=O)NCc2cccc(C#N)c2)cs1 78987769 RUXZLMBXBWJNFU-UHFFFAOYSA-N 315.402 2.080 30 40 DEEB C=CCOc1cccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)c1 24573824 HGDPADAXSMUZLQ-OZSKJFCKSA-N 312.321 2.480 30 40 DEEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)NC1CCN(CC#N)CC1)C2 106792431 MMZNPPYKKURWMB-YEWWUXTCSA-N 318.465 2.488 30 40 DEEB N#Cc1ccc(CN2CCN(Cc3cscn3)CC2)c(F)c1 71841059 UIRZGCLZHPIUPT-UHFFFAOYSA-N 316.405 2.472 30 40 DEEB Cc1nnc(N2CCCN(c3nccs3)CC2)c(C#N)c1C 71830473 WVSWUNRNDOPRIG-UHFFFAOYSA-N 314.418 2.138 30 40 DEEB COc1cc(/C=N/c2ccccc2F)ccc1OCC(N)=O 100384217 UIXNRMNLRAWOBG-DJKKODMXSA-N 302.305 2.449 30 40 DEEB C[C@@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)NC(N)=O 58289392 JDXDTJDTILWRJL-LLVKDONJSA-N 324.340 2.346 30 40 DEEB C=CCNC(=O)N1CCN([C@H](C)c2ccccc2OC)CC1 69698926 SMBYKSAHYHTQHN-CQSZACIVSA-N 303.406 2.269 30 40 DEEB N#Cc1ccc(NC(=O)COCC(=O)Nc2ccccc2)cc1 9833597 LEZGDDNRSAGMFR-UHFFFAOYSA-N 309.325 2.152 30 40 DEEB CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCCc2ccccc2C1 225707573 ZACVJSPXWNIJSA-AWEZNQCLSA-N 321.446 2.161 30 40 DEEB Cn1c(-c2ccccc2Cl)nnc1S(=O)(=O)CCCC#N 97097910 QJNNMAHIGNYOLX-UHFFFAOYSA-N 324.793 2.213 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)CC 242687666 UNTITUHUSQOYNZ-BZUAXINKSA-N 307.415 2.442 30 40 DEEB C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)OC 11214465 LXRPPOAOUDGKNS-AWEZNQCLSA-N 318.398 2.217 30 40 DEEB Cc1cc(C)c(C#N)c(N2CC[C@@H](C(=O)NC(C)(C)C)C2)n1 1889070300 WYFKDHDAHFXYGM-CYBMUJFWSA-N 300.406 2.311 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)[C@]3(C)CC=CCC3)CC[C@H]2C1 1565550503 BWPUKMMCEMRDQW-YQVWRLOYSA-N 318.461 2.468 30 40 DEEB C=CCn1c(C)nnc1SCC(=O)NCc1ccccc1 4936562 GLXRWZKHZCUWMJ-UHFFFAOYSA-N 302.403 2.181 30 40 DEEB CC[C@@H]1CO[C@@H](C)CN1C(=O)[C@H](C)Oc1ccc(C#N)cc1 36425561 PDMNKDUEUZIREJ-KCQAQPDRSA-N 302.374 2.351 30 40 DEEB C=CCN(C(=O)COCCOC)c1nc2c(s1)CCCC2 65622685 PITZZVXTPWMKQS-UHFFFAOYSA-N 310.419 2.204 30 40 DEEB COc1ccnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)n1 9389968 ONNYGLYKWVLFEI-UHFFFAOYSA-N 323.400 2.069 30 40 DEEB C=CCNC(=O)CN(C)C1CCN(c2ccc(F)cc2)CC1 72666670 OBNSAUCDPIFUCT-UHFFFAOYSA-N 305.397 2.029 30 40 DEEB COC(=O)c1ccccc1NCC(=O)Nc1cccc(C#N)c1 9739470 RCPGIUXUKWYUPO-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB C#CCNC(=O)CN1CCC[C@H](c2nc(C(C)C)cs2)C1 84630775 QSVDJJLLCKSPMB-ZDUSSCGKSA-N 305.447 2.195 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/c2cc(O)ccc2[N+](=O)[O-])nc1 38570251 RHBWFBHOLGACGS-MKMNVTDBSA-N 303.234 2.050 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccco1)C2 96056902 HNDRKOMVWPUHDL-DOTOQJQBSA-N 305.374 2.494 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)CN1C(=O)CSc2ccccc21 56409739 FUKMGIZJMKDXRJ-LBPRGKRZSA-N 317.414 2.133 30 40 DEEB CC#CCn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21 2087083338 JUUODURTZBVOBR-UHFFFAOYSA-N 304.349 2.235 30 40 DEEB CC(=O)c1cccc(O[C@H](C)C(=O)[C@@H](C#N)/C(O)=N/C2CC2)c1 103770094 ZYCXAMKSSDNBLM-IAQYHMDHSA-N 314.341 2.484 30 40 DEEB C=CCNC(=O)[C@@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22787833 WLKZPRAYOYPKOK-PYUISTEWSA-N 313.445 2.008 30 40 DEEB C#CCN1CCC(C(=O)N[C@@H](C)COc2ccccc2F)CC1 58326634 BOYGLFJMNWVEKP-AWEZNQCLSA-N 318.392 2.054 30 40 DEEB COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C1CC1)N1CCCC1 97376429 NQILNFRBLHGBNC-WBVHZDCISA-N 313.401 2.250 30 40 DEEB N#Cc1c(NC(=O)CSc2cn[nH]n2)sc2c1CCCC2 4945296 BOTXBJAKCPNLOV-UHFFFAOYSA-N 319.415 2.347 30 40 DEEB C=CCNc1nc(C(=O)OCc2ccc(C(=O)OC)o2)cs1 8388808 RQRIZOFCOIUTAS-UHFFFAOYSA-N 322.342 2.478 30 40 DEEB C#CCn1cc(CN(C)C(=O)c2cccnc2C(F)(F)F)cn1 195578067 ZBILWDSCYWJMSQ-UHFFFAOYSA-N 322.290 2.202 30 40 DEEB CN(CCC1CCN(c2ccncc2)CC1)c1nccnc1C#N 92696037 BOXQVQHSGVZSHN-UHFFFAOYSA-N 322.416 2.486 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)CC 242723257 YJKQCXBGIAOENL-RBSFLKMASA-N 311.378 2.273 30 40 DEEB CNC(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 76764963 SWLIYDOXUKFIKX-ZDUSSCGKSA-N 318.336 2.413 30 40 DEEB C=C(Br)CN1CCCC[C@@H]1CN1CCOCC1 75968963 CYAJOAJJQHYTSH-CYBMUJFWSA-N 303.244 2.082 30 40 DEEB C=CCNC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1 2292576 RZDAMEZVTFVBRY-VBKFSLOCSA-N 307.353 2.155 30 40 DEEB N#CC1(NC(=O)CNc2ccc3c(c2)OCCO3)CCCCC1 40460992 YWKFDHLLOVKPIH-UHFFFAOYSA-N 315.373 2.212 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 5868425 LOEBPMMXLJJKGS-NSHDSACASA-N 309.325 2.063 30 40 DEEB CCCC/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 21132890 MLRRGIJQMVNYFU-CYBMUJFWSA-N 319.430 2.081 30 40 DEEB CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)CC#N 97377875 LHSCABLZIXFWPT-HNNXBMFYSA-N 301.390 2.119 30 40 DEEB CS(=O)(=O)N1CCC[C@@H](CSc2ccc(C#N)cc2)C1 96461143 SHXXZNFZSBGASV-CYBMUJFWSA-N 310.444 2.322 30 40 DEEB Cc1ccccc1-c1nc(Cn2c(C)nc(C#N)c2C#N)no1 97102587 QWILRKABMDCCEL-UHFFFAOYSA-N 304.313 2.342 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 250918829 LFFURAXKHGZUOD-GLOKOYEVSA-N 322.364 2.088 30 40 DEEB CN(CC(=O)N1CC[C@@H](c2ccccc2)C1)c1ccc(C#N)cn1 71844402 YUJCMQHXDUODAL-QGZVFWFLSA-N 320.396 2.406 30 40 DEEB N#Cc1ccc(OCC(=O)OCc2nccn2C(F)F)cc1 12530531 YJOBIYHSYJCSCD-UHFFFAOYSA-N 307.256 2.272 30 40 DEEB C=CCN(C(=O)c1ccnc(-n2cncn2)c1)c1ccccc1 58218818 OQPVXFFKHDZMQP-UHFFFAOYSA-N 305.341 2.495 30 40 DEEB C#CCN(Cc1ccc(F)cc1)C(=O)CCNC(=O)C(C)(C)C 58283446 YRVIBYZQZZIPJB-UHFFFAOYSA-N 318.392 2.340 30 40 DEEB C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 2293193 VWZCWCMHOHSRLQ-ZDUSSCGKSA-N 321.384 2.139 30 40 DEEB C[C@H](Oc1ccccc1C(N)=O)C(=O)Nc1cccc(C#N)c1 5346776 LAGQUMNFNSFLTE-NSHDSACASA-N 309.325 2.063 30 40 DEEB Cc1nc(C(C)(C)NCC(=O)N[C@@](C)(C#N)C2CC2)sc1C 72866071 VELBGOORLKCNBC-INIZCTEOSA-N 320.462 2.393 30 40 DEEB COCCN(C)C(=O)[C@H]1CCCN(c2ccc(F)cc2C#N)C1 95403177 QVUHIZYHMDPPOU-ZDUSSCGKSA-N 319.380 2.019 30 40 DEEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc2c(c1)NC(=O)CO2 89905103 SNGKBXDPTCRBNW-NSHDSACASA-N 321.336 2.380 30 40 DEEB C=C(C)CN(C)S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1 195567421 LAJKFEOFGIIWLG-UHFFFAOYSA-N 302.327 2.239 30 40 DEEB C#CC1(NC(=O)N[C@H](O)C(Cl)(Cl)Cl)CCCCC1 159190 GLYDJUZASDUQPO-MRVPVSSYSA-N 313.612 2.310 30 40 DEEB N#Cc1ccc(NC(=O)NC[C@@H](O)COc2ccccc2)cc1 31088371 PLNDQLXGJJHYOY-OAHLLOKOSA-N 311.341 2.120 30 40 DEEB CC(C)(C)OC(=O)N[C@]1(C#N)CCN(C(=O)OC(C)(C)C)C1 77011699 HMAYGCDQNLVYHL-HNNXBMFYSA-N 311.382 2.414 30 40 DEEB C=CCc1c(O)nc(SCC(=O)c2ccccc2)[nH]c1=O 8829128 OLAOHDXMZJIUCE-UHFFFAOYSA-N 302.355 2.179 30 40 DEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1Cl)[C@H]1C=C[C@H]2C1 105508820 HITJUDSHLZGTSW-DZFXKOSNSA-N 300.745 2.481 30 40 DEEB C[C@H](Nc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)NC(N)=O 58289391 JDXDTJDTILWRJL-NSHDSACASA-N 324.340 2.346 30 40 DEEB N#Cc1nc(C2CC2)oc1N1CCN(Cc2cscn2)CC1 29229303 BRRJCJCDTAVOEL-UHFFFAOYSA-N 315.402 2.202 30 40 DEEB Cc1cc2oc(=O)cc(Cn3cnc(C#N)n3)c2cc1Cl 14143497 OPWGHGQOTNCTNK-UHFFFAOYSA-N 300.705 2.266 30 40 DEEB C=C(C)Cn1c(=O)n(C)c(=O)c2sc3c(c21)COC(C)(C)C3 6759165 RPZNAGGNVRPXRX-UHFFFAOYSA-N 320.414 2.189 30 40 DEEB C=C(Cl)CNC(=O)[C@@H](NC(=O)c1ccccc1OC)C(C)C 75142369 BAAFLDUBGDLOCB-AWEZNQCLSA-N 324.808 2.318 30 40 DEEB CCc1cnc(N=C(O)N2CC[C@H](c3nc(C)no3)C2)s1 328932067 BKPWLQQMTOLLDJ-VIFPVBQESA-N 307.379 2.432 30 40 DEEB Cc1ccc(C)c(C/C(O)=N/S(=O)(=O)Cc2ccon2)c1 96446473 UDYFTGQZSOLDMD-UHFFFAOYSA-N 308.359 2.320 30 40 DEEB C=CCOCc1cncc2c1CCN(C(=O)C1CCOCC1)C2 96059302 TXRGKKDMOVHFIS-UHFFFAOYSA-N 316.401 2.096 30 40 DEEB Cc1c(/N=N/c2ccc(C(=O)O)cc2)c(O)n(C)c(=O)c1C#N 100132056 HXYFIRLXYOQUDP-ISLYRVAYSA-N 312.285 2.385 30 40 DEEB CCOC(=O)/C(=C/c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 3098278 PWBQXZQGSRLPPV-ZSOIEALJSA-N 302.286 2.482 30 40 DEEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ccncc1OC)C2 1565554502 SYXBLQQLDMLOBV-GOSISDBHSA-N 315.417 2.347 30 40 DEEB Cc1nccn1CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 4593348 BLAMOELWNCEKFM-UHFFFAOYSA-N 310.317 2.345 30 40 DEEB Cc1cccc(-n2nnc3c2/C(=N/O)c2ccccc2C3=O)c1 100249649 ATDGLJXHVDFUTC-XMHGGMMESA-N 304.309 2.347 30 40 DEEB COc1ccccc1NC(=O)NCc1ccc(C(=O)NO)cc1 95578052 DZHNFBYCLJKJID-UHFFFAOYSA-N 315.329 2.136 30 40 DEEB Cn1cccc1/C(O)=N/S(=O)(=O)c1cccc2ncccc12 71803825 VYNXYEVBJNGYNU-UHFFFAOYSA-N 315.354 2.267 30 40 DEEB C=CCNC(=S)N(Cc1ccccc1O)C[C@@H]1CCCO1 7659505 ZGICFCUPRBTAQD-AWEZNQCLSA-N 306.431 2.434 30 40 DEEB CC(C)CCC[C@@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 7695705 HLNORSOZKRFQSE-LLVKDONJSA-N 321.450 2.354 30 40 DEEB N#Cc1cc(Cl)ccc1N1CCN(C(=O)[C@H]2CCCO2)CC1 68658318 PJVVSJCLLGMRDC-OAHLLOKOSA-N 319.792 2.039 30 40 DEEB N#Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)cc1 71860389 NTGGDOJZBKJFEV-UHFFFAOYSA-N 307.357 2.065 30 40 DEEB COc1ccsc1/C(O)=N/S(=O)(=O)c1c(C)noc1C 96404571 ZLTCAESKEUMVEP-UHFFFAOYSA-N 316.360 2.055 30 40 DEEB C#CCOc1ccc(CNc2ccc(S(C)(=O)=O)nc2)cc1 97115587 HOZULBIMAJBFDD-UHFFFAOYSA-N 316.382 2.109 30 40 DEEB N#CCOC(=O)[C@@]1(NC(=O)c2ccccc2)C[C@H]1c1ccccc1 1578581 IPDKGSNLAXEBNH-QFBILLFUSA-N 320.348 2.409 30 40 DEEB CC/N=C(/NCc1ccc(C)cc1O[C@H]1CCOC1)NC1CC1 97021963 ROPSOSCPJNXXJP-INIZCTEOSA-N 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324.402 2.160 30 40 DEEB COC(=O)c1cn(CCC#N)nc1-c1ccc2c(c1)OCCO2 5000361 RMIORGFTCIGWBM-UHFFFAOYSA-N 313.313 2.022 30 40 DEEB COC(=O)[C@H]1CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5431693 HTZWNGXQPGBMQX-DCMHDJSWSA-N 322.277 2.244 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(C[C@@H]3CCCO3)C2)c1 1888834192 GTYHNPVQTIODFK-CVEARBPZSA-N 301.390 2.223 30 40 DEEB N#CCC(=O)Nc1ccc(C(=O)NCCOc2ccccc2)cc1 8920853 OFRQQDFMUSFPGA-UHFFFAOYSA-N 323.352 2.348 30 40 DEEB N#Cc1ccc(N2CCC(C(=O)NCc3ccco3)CC2)nc1 44894155 QPCFRXXROMABEJ-UHFFFAOYSA-N 310.357 2.079 30 40 DEEB C#CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 58292519 MDEVORHRBUGHFI-VXGBXAGGSA-N 305.353 2.194 30 40 DEEB CCCCCCCCN(CCOCCO)C(=O)CCC(=O)O 100924223 AHGDMNVTECLVSW-UHFFFAOYSA-N 317.426 2.049 30 40 DEEB Cc1cnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 10624678 WMUPHPFPHCARDU-UHFFFAOYSA-N 316.386 2.200 30 40 DEEB CC[C@](C)(NC(=O)CSc1ccc(C#N)cc1)C(=O)OC 69615938 FRRTXQHAIZHTJJ-HNNXBMFYSA-N 306.387 2.108 30 40 DEEB 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C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2ccnc2)C1 69930008 FZJFKCJMGIKDHI-GOEBONIOSA-N 324.384 2.386 30 40 DEEB C=CC[C@@H]1S/C(=N\N=C/c2ccc(N(C)C)cc2)NC1=O 5009197 ZAILFKFWNRWEBU-ATTDUZETSA-N 302.403 2.250 30 40 DEEB COc1cccc(CNC(=O)COC(=O)c2cccc(C#N)c2)c1 5012938 QWICHKPWDXZILB-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB C=C(C)CN(CC)C(=O)N[C@@H]1CCN(C(=O)C2CCCC2)C1 95417373 JNGKLCLVTMLMIU-OAHLLOKOSA-N 307.438 2.385 30 40 DEEB Cc1ccc(C(=O)C2=C3SCCN3C(=O)[C@H]2CC(=O)O)cc1 95920187 DWQPQEMTWZBUMB-NSHDSACASA-N 317.366 2.069 30 40 DEEB O=C1C=CC(=CC=C2C=CN(CCCS(=O)(=O)O)C=C2)C=C1 575346345 HRMOJBYGFJIEDK-UHFFFAOYSA-N 319.382 2.155 30 40 DEEB C=CCOC(=O)C(=Cc1ccc(C(=O)O)cc1)C(=O)OCC=C 19075632 BSERHVPNBHLJBC-UHFFFAOYSA-N 316.309 2.227 30 40 DEEB C=CCn1c(SCCO)nc2c([nH]c3ccccc32)c1=O 5106740 LADMEPYOCCQHQK-UHFFFAOYSA-N 301.371 2.148 30 40 DEEB CCS[C@H]1CCCC[C@H]1NC(=O)NC1CCN(CC#N)CC1 78325268 ZRRAWCXRPBAZJU-CABCVRRESA-N 324.494 2.338 30 40 DEEB C=CCNC(=O)c1ccc(NC(=O)N2CCSCC2)cc1 48160909 AFRXWTWYRDKNEA-UHFFFAOYSA-N 305.403 2.183 30 40 DEEB C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1 58268258 IMBSPBHZVHCNMF-UHFFFAOYSA-N 312.348 2.269 30 40 DEEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)NCc1ccco1 5198574 PBTGRPJOFLLKIK-NSHDSACASA-N 300.314 2.244 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@@H]12 4983279 DPSCQKGSAHTWSP-FQZNDBAKSA-N 306.358 2.351 30 40 DEEB biogenic N#Cc1cc([N+](=O)[O-])ccc1NCc1nc(-c2ccco2)n[nH]1 69780494 SRWWNBRNAZIGJJ-UHFFFAOYSA-N 310.273 2.457 30 40 DEEB COc1cc(/C=N/n2cnnc2SC)ccc1OC(F)F 36611393 DUJXUTBFEJCUTA-OMCISZLKSA-N 314.317 2.492 30 40 DEEB C/N=C(/NCc1ncnn1C)N[C@@H](C)c1cccc2ccccc12 86652172 PRMHVYHVJLACIJ-ZDUSSCGKSA-N 322.416 2.395 30 40 DEEB N#Cc1cccnc1N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 55740893 GYBSFEXYRPCQDP-OAHLLOKOSA-N 310.401 2.348 30 40 DEEB O=[N+]([O-])C1=C/C(=N/Br)C=C/C1=N/Br 104224492 XYDHHSBULUTVBH-FTBRZUGYSA-N 308.917 2.219 30 40 DEEB COc1ccc(/C=C/C(=O)c2cnn(C)c2)c(OC)c1OC 58218857 UPNIGZOPQSWCEP-FNORWQNLSA-N 302.330 2.342 30 40 DEEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)N(CCC#N)CCC#N)CC2=O 2396934 PGPHVRVGPJEETH-SJORKVTESA-N 301.390 2.428 30 40 DEEB C[C@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2F)CC1 69973956 UVTNZDBDXJMNCC-AWEZNQCLSA-N 319.424 2.222 30 40 DEEB C[C@H](O)CN1CCC(CN(C)Cc2ccc(F)cc2C#N)CC1 69974051 KGFIEXWOJOBOLL-AWEZNQCLSA-N 319.424 2.222 30 40 DEEB N#CCN(CCn1cnc2ccsc2c1=O)Cc1ccccc1 72579295 GBSKVKBONJIOJB-UHFFFAOYSA-N 324.409 2.484 30 40 DEEB CC/N=C(/NCc1ccnn1C)N(C)Cc1cccc(OC)c1 73736288 BMKKMPWPWHGVMG-UHFFFAOYSA-N 315.421 2.026 30 40 DEEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc2c(c1)N(C)CC2 154672754 BDMUBSYLMURTLW-UHFFFAOYSA-N 301.390 2.042 30 40 DEEB CC1(C)[C@]2(C)NC(=O)[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)O2 100242316 HBWAGIMAEVTXFZ-XCRHUMRWSA-N 320.352 2.174 30 40 DEEB CC(C)[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 20064658 OIPYTSUOFLTABO-LLVKDONJSA-N 307.733 2.215 30 40 DEEB C=CC/N=C(\O)CN1CCN(c2nc3ccccc3o2)CC1 22760346 TYTPZELZDQVFRC-UHFFFAOYSA-N 300.362 2.092 30 40 DEEB N#Cc1cccc(NC(=O)NC2CCN(CC(F)F)CC2)c1 57987456 OQQQGANAJAQJGZ-UHFFFAOYSA-N 308.332 2.409 30 40 DEEB COC(=O)N1CCC(Nc2snc(Cl)c2C#N)CC1 48982994 WUMLOQHHSKIRQG-UHFFFAOYSA-N 300.771 2.311 30 40 DEEB CCc1n[nH]c(=S)n1/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1 20164010 JZCIZXREOZVTQN-AWNIVKPZSA-N 323.334 2.008 30 40 DEEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N(C)CCO)n1 19820701 LDOGVAWIVSIUDU-UHFFFAOYSA-N 314.414 2.474 30 40 DEEB C/C(=C1/C=CC(=O)C(C(=O)O)=C1)c1ccc(O)c(C(=O)O)c1 28092924 GZUNJUHSRLTITI-CSKARUKUSA-N 300.266 2.014 30 40 DEEB Cc1noc([C@@H](C)N2CCN(Cc3ccccc3C#N)CC2)n1 69351334 RMXLXUFXBONHJO-CYBMUJFWSA-N 311.389 2.129 30 40 DEEB CC(C)c1nc([C@H]2CCCN2C(=O)c2ccc(C#N)cn2)no1 72299412 FBIGOKKFQGFBHX-CYBMUJFWSA-N 311.345 2.437 30 40 DEEB COc1cc(C#N)ccc1OC[C@@H](O)CN1CCC(C)CC1 95974885 YWFMPDFSCUJUCV-HNNXBMFYSA-N 304.390 2.038 30 40 DEEB CC/N=C(/NCc1cccc(N(C)C)n1)N[C@@H]1CCCSC1 95974613 XSPAIWKULSFSMW-CQSZACIVSA-N 321.494 2.098 30 40 DEEB CN(CC(=O)Nc1cc(Cl)ccc1O)c1ccc(C#N)cn1 96456290 KOHWHNGPNIGHBE-UHFFFAOYSA-N 316.748 2.387 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccnc1)C2 96056910 ISXSSROFSMYRON-FUHWJXTLSA-N 316.401 2.296 30 40 DEEB C=CCNC(=O)C[C@@H]1CCN(C(=O)c2cccnc2)C[C@@H]1CC 5412840 ARQGCDVSFDCRDG-GJZGRUSLSA-N 315.417 2.262 30 40 DEEB biogenic,in-vitro N/C(=N\c1cccc(Cl)c1)Nc1nc(O)c2c(n1)CCC2 8685832 XRLKIWVBXZGVRF-UHFFFAOYSA-N 303.753 2.383 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1Cn1cccn1 69815896 KEJYGJHROTYWMJ-GDBMZVCRSA-N 324.384 2.213 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1 3315556 GKDYILDTAXSRQC-UHFFFAOYSA-N 324.292 2.082 30 40 DEEB CCc1ccc(/C(O)=N/S(=O)(=O)c2cnn(CC)c2)cc1 96453136 RCDNQSZPIJHMGQ-UHFFFAOYSA-N 307.375 2.159 30 40 DEEB N#Cc1cc(C(=O)N2CCO[C@@H](CCc3ccccc3)C2)c[nH]1 97111828 AWOGESCCDBOZIM-KRWDZBQOSA-N 309.369 2.360 30 40 DEEB COc1ccc([N+](=O)[O-])cc1[C@H](C)NC(=O)c1cc(C#N)c[nH]1 95963433 SRUXSZUWWBDKRR-VIFPVBQESA-N 314.301 2.294 30 40 DEEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(OCC(N)=O)cc1 408962129 GVJYMUIFQLCVCN-DJKKODMXSA-N 312.325 2.308 30 40 DEEB N#C[C@@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218032930 UCXCVOVWRAUQCM-ULQDDVLXSA-N 313.378 2.129 30 40 DEEB Cc1cc(N2CCO[C@H](c3nnc(C(C)C)o3)C2)c(C#N)cn1 571160239 NEDKIWHYJKVKSR-AWEZNQCLSA-N 313.361 2.346 30 40 DEEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2nccn2C)C1 225867594 PKRRKBHHOGXDRP-CHWSQXEVSA-N 312.421 2.206 30 40 DEEB O=S(=O)(/N=C(\O)c1cscn1)c1ccc(F)c(F)c1 95349739 HHCJMROVBONWFO-UHFFFAOYSA-N 304.299 2.115 30 40 DEEB CC(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl 72281853 GPRHHEHWJLXQBU-CPCISQLKSA-N 314.172 2.199 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(c3ncncc3F)C2)c1 1776008033 UIPSSJBCZKHVSW-ZDUSSCGKSA-N 313.336 2.178 30 40 DEEB C=CC/N=C(/NCCCC)NC[C@@H]1CCN(CC(F)(F)F)C1 75583359 NKTQAGABVQPAQG-ZDUSSCGKSA-N 320.403 2.392 30 40 DEEB O=S1(=O)C=C[C@@H](/N=C/c2ccc(Br)cc2)C1 12174015 YLMALUMVSFBMQV-ZTFCMROMSA-N 300.177 2.179 30 40 DEEB Cc1ccc(C#N)c(N2CCC(COc3ncccn3)CC2)n1 1889093027 ADASSQXULUZCDU-UHFFFAOYSA-N 309.373 2.347 30 40 DEEB CC(C)CS(=O)(=O)CC(=O)N(CCC#N)c1ccccc1 78999976 VNHOGKCZZSVYEC-UHFFFAOYSA-N 308.403 2.004 30 40 DEEB Cc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1 23425856 YTZHNPXMNAIKJZ-UHFFFAOYSA-N 323.381 2.407 30 40 DEEB CC(=O)c1cccc(NC(=O)CO/N=C(/N)c2cccs2)c1 105032209 CLIBKFIZTDXKBN-UHFFFAOYSA-N 317.370 2.226 30 40 DEEB N#CC1(C(=O)NCc2cccc(Cn3cncn3)c2)CCCC1 58282484 XMSUKIFJOFYUET-UHFFFAOYSA-N 309.373 2.027 30 40 DEEB CS(=O)(=O)/N=C(\O)CCc1ccc(OC(F)(F)F)cc1 67600041 JJXKHHKYJZSERJ-UHFFFAOYSA-N 311.281 2.434 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 3376412 SNWFAJVSZNAIQG-UHFFFAOYSA-N 323.304 2.369 30 40 DEEB N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2 3445141 ZJORIBPPHMOIBF-UHFFFAOYSA-N 310.309 2.347 30 40 DEEB COC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1(C#N)CCCC1 95438449 ATCHGLHCOYQBMG-CQSZACIVSA-N 318.348 2.110 30 40 DEEB COCc1n[nH]c(/N=C(\O)CCc2nc3ccccc3[nH]2)n1 72403539 VJJLPSYGGCOQJY-UHFFFAOYSA-N 300.322 2.048 30 40 DEEB Cc1nc(Cc2ccccc2)sc1C(=O)n1ncc(C#N)c1N 65476625 ZSJPVWVIKDUMPI-UHFFFAOYSA-N 323.381 2.381 30 40 DEEB Cc1cc[nH]c(=O)c1C(=O)OC[C@@H](C#N)Cc1cccs1 96014212 XOTYBSABKQMZRB-LLVKDONJSA-N 302.355 2.284 30 40 DEEB CCC[C@@H](C#N)NC(=O)CCc1ccc(OC)c(OC)c1OC 69421403 BHPIUSZCSUYQEK-ZDUSSCGKSA-N 320.389 2.453 30 40 DEEB CCOC(=O)N1CCC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC1 78329600 USRLSHFFXJNIOJ-UHFFFAOYSA-N 318.333 2.499 30 40 DEEB CCC[C@H]1CN(c2nccc(C)c2C#N)CCN1CCOC 612090080 YFBATQIWIYMIHX-HNNXBMFYSA-N 302.422 2.199 30 40 DEEB Cc1ccc(C#N)c(=O)n1CC(=O)Nc1cccc(Cl)c1 13363093 PYMDBDLQAFBRIN-UHFFFAOYSA-N 301.733 2.321 30 40 DEEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1 34883 JXBOQYRIJDDOEH-OAHLLOKOSA-N 313.309 2.470 30 40 DEEB COc1ccc(OCC(=O)O/N=C(\N)c2ccc(C)cc2)cc1 8553211 WWNNHJDZUZTSAN-UHFFFAOYSA-N 314.341 2.246 30 40 DEEB C=C(C)CNC(=O)N[C@@H](c1noc(C)n1)c1ccccc1F 119527188 MHPYCTSXOYZCNA-CYBMUJFWSA-N 304.325 2.482 30 40 DEEB C#CCN(CC(=O)NCc1ccco1)Cc1ccc(F)cc1 58180027 PIZLROPRIWUIMN-UHFFFAOYSA-N 300.333 2.170 30 40 DEEB NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1 13686218 WYJCBSDNIANXRY-VXLYETTFSA-N 322.397 2.101 30 40 DEEB Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1 4279456 WUVOBSZNHZDHIR-RQZCQDPDSA-N 304.313 2.429 30 40 DEEB CC(=O)Nc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1 6313180 DEZNERKHKKEHEI-RQZCQDPDSA-N 313.386 2.361 30 40 DEEB C[C@H](C#N)CN(C)C(=O)[C@@H](c1ccccc1)N1CCSCC1 65523107 CDWUXAQWXVSRCK-GDBMZVCRSA-N 317.458 2.395 30 40 DEEB Cc1cc(C)n2nc(CC(=O)Nc3oc(C)c(C)c3C#N)nc2n1 5483506 YOWPPTGWTLUZCC-UHFFFAOYSA-N 324.344 2.004 30 40 DEEB CCn1ccnc1CN1CCN(Cc2cccc(C#N)c2)CC1 69436732 RVGPFRFQFGMSJC-UHFFFAOYSA-N 309.417 2.092 30 40 DEEB Cc1c(N[C@H](C)c2nnc3n2CCC3)cc(C#N)cc1[N+](=O)[O-] 95465991 WGMWCHCKCKFABK-SNVBAGLBSA-N 312.333 2.486 30 40 DEEB N#Cc1ccc(F)c(CNC(=O)N[C@@H](CO)c2ccccc2)c1 74808827 PRLBVBCCGLWEFO-INIZCTEOSA-N 313.332 2.230 30 40 DEEB N#CC1(C(=O)N[C@H]2CCN(c3ccccc3F)C2=O)CCCC1 78997861 WVFCWVIFHSMZAB-ZDUSSCGKSA-N 315.348 2.131 30 40 DEEB Cc1ccc(N2CCN(c3ncc(C#N)cc3Cl)CC2)nn1 1776007764 DEQHNOKHTNEOBQ-UHFFFAOYSA-N 314.780 2.032 30 40 DEEB CO/N=C(\C(=O)O)c1csc(NC(=O)/C=C/c2ccoc2)c1 132726 ZOPINPBRYWTQOM-CNVOZUPBSA-N 320.326 2.428 30 40 DEEB CCN1C=CC(=C(C=C2C=CC(=O)C=C2)CS(=O)(=O)O)C=C1 4903987 WPOAPUBQPRZJJL-UHFFFAOYSA-N 319.382 2.155 30 40 DEEB CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccnc2)cc1 6089799 MOILZKGQLYINQV-HNNXBMFYSA-N 324.336 2.346 30 40 DEEB CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 10549290 KVMFHFDVYXSDGO-UHFFFAOYSA-N 315.354 2.182 30 40 DEEB Cc1c(OCC(=O)NC2(C#N)CCCC2)cccc1[N+](=O)[O-] 48367833 WVWVSEVPANIKRA-UHFFFAOYSA-N 303.318 2.235 30 40 DEEB Cc1noc([C@H](C)N2CCN(Cc3cccc(C#N)c3)CC2)n1 69370343 CJNXBJJVKOJNBP-ZDUSSCGKSA-N 311.389 2.129 30 40 DEEB C/N=C(/NCCc1cccs1)NCc1cccnc1N(C)C 95959825 SYUOYDSXDWLWMM-UHFFFAOYSA-N 317.462 2.117 30 40 DEEB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218399023 WEEBFVNIMUNMTH-BRWVUGGUSA-N 312.394 2.156 30 40 DEEB CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1ccccc1 39379138 PBRHQBUJETWYAR-AWEZNQCLSA-N 301.342 2.397 30 40 DEEB C[C@H]1CN=C(N2CCN(Cc3cccc(C#N)c3)CC2)S1 96449199 ZPKPWNUKAASWFE-ZDUSSCGKSA-N 300.431 2.167 30 40 DEEB CCN(CC(F)(F)F)C(=O)[C@@H]1CCCN([C@H](C)CC#N)C1 245289711 DPDCZUBSIBLIQW-VXGBXAGGSA-N 305.344 2.411 30 40 DEEB N#CCCN(CC(F)(F)F)C(=O)Cn1ncc2ccccc21 79013957 XBSJUZFJQNJUDS-UHFFFAOYSA-N 310.279 2.341 30 40 DEEB CCOC(=O)C[N+]12CCC(CC1)[C@@H](C(=O)c1cccs1)C2 1756488 CIUDKPIIMNGTPO-JZLYGMAVSA-N 308.423 2.351 30 40 DEEB COCc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1 58265365 FMIRHWRCQGVKGU-CQSZACIVSA-N 309.325 2.189 30 40 DEEB N#CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CC1 58406249 CYTTVAKPBWEDPB-UHFFFAOYSA-N 306.749 2.168 30 40 DEEB CN(Cc1cccnc1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 65429335 MWDVWBMUTIJATH-UHFFFAOYSA-N 321.789 2.427 30 40 DEEB C#Cc1cccc(NC(=O)N(C2CC2)[C@H](C)CS(C)(=O)=O)c1 89904091 AZXCUCUDYBQGTB-GFCCVEGCSA-N 320.414 2.097 30 40 DEEB COCCn1nc(OCc2ccccc2Cl)c(C#N)c1N 225838112 WAPFRCVJYFPOJD-UHFFFAOYSA-N 306.753 2.216 30 40 DEEB N#Cc1ccc(C(=O)N2CCC(Cc3ncc[nH]3)CC2)s1 332095314 PDVHGXUYKWENPJ-UHFFFAOYSA-N 300.387 2.438 30 40 DEEB CCC(CC)S(=O)(=O)/N=C(\O)c1ccc2c(c1)ncn2C 96494976 AIUGAQMFGPTFPE-UHFFFAOYSA-N 309.391 2.396 30 40 DEEB CN(C)CC(=O)Nc1ccc(NC(=O)C2(C#N)CCCC2)cc1 96443959 MTTDRMGLWLMNQO-UHFFFAOYSA-N 314.389 2.209 30 40 DEEB O=S1(=O)OCCC[C@H]1C(O)(c1ccccc1)c1ccccc1 5051746 NGNCAMNJQJKBKX-INIZCTEOSA-N 318.394 2.431 30 40 DEEB N#CC1(c2ccccc2)CCN(CC(=O)NCc2ccco2)CC1 16485 UJRDFNQDVBBLHB-UHFFFAOYSA-N 323.396 2.453 30 40 DEEB CN(C(=O)c1ccc(C#N)cc1)c1nnc([C@H]2CCOC2)s1 1348802 RIQSZSGEPGCCRB-LBPRGKRZSA-N 314.370 2.190 30 40 DEEB C=CCNc1cc(CS(C)(=O)=O)nc(-c2ccccc2)n1 3105623 RYVQUSXWAYTNOS-UHFFFAOYSA-N 303.387 2.286 30 40 DEEB N/N=C(/CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 4802310 ZWISRVAIZGOCBM-VKAVYKQESA-N 308.790 2.477 30 40 DEEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1Cl 5668946 BILVWVZSWVBZFS-CYBMUJFWSA-N 309.749 2.271 30 40 DEEB O=C1N=C(C(F)(F)F)N=C(C(F)(F)F)[C@@H]1[n+]1ccccc1 6567690 DMBZOABYVNKHIG-LURJTMIESA-N 310.177 2.020 30 40 DEEB COC1(NC(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC(=O)C=C1C 16807543 DVJSVVRVXSUBIG-UHFFFAOYSA-N 316.313 2.143 30 40 DEEB C#CCN(C1CCCC1)S(=O)(=O)Cc1cc(C#N)ccc1F 95980856 LUOJWQQUHPRMAT-UHFFFAOYSA-N 320.389 2.405 30 40 DEEB N/C(CN1CCOCC1)=N/OCc1cc2ccccc2s1 96006450 AWJRFRHOLYRKFI-UHFFFAOYSA-N 305.403 2.022 30 40 DEEB COc1cc(C)cc2c1OCC[C@@H]2NC(=O)c1cc(C#N)c[nH]1 96449531 CSHHIOSGRIPYFD-ZDUSSCGKSA-N 311.341 2.457 30 40 DEEB CC(C)c1nc(C#N)c(N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)o1 102742738 XSRLLJUTVQIYPO-CHWSQXEVSA-N 324.384 2.455 30 40 DEEB N#Cc1ccc(NC[C@H]2CCS(=O)(=O)C2)c(C(F)(F)F)c1 77911727 SSMDGTYVHDADFP-SNVBAGLBSA-N 318.320 2.424 30 40 DEEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CCO)c1=O 1585087 KYJIQDDWMKBSEL-UHFFFAOYSA-N 317.348 2.441 30 40 DEEB N#Cc1ccc(NC[C@@H]2CCS(=O)(=O)C2)c(C(F)(F)F)c1 77911723 SSMDGTYVHDADFP-JTQLQIEISA-N 318.320 2.424 30 40 DEEB SCCN1CN(c2nccs2)CN(c2nccs2)C1 7361585 UKFPMEVVKVAPIH-UHFFFAOYSA-N 313.477 2.031 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)NC1(C(=O)O)CCCCC1 69893507 RCAKGTWSUMMRPP-GFCCVEGCSA-N 316.357 2.229 30 40 DEEB CC(C)CC(=O)N1CCC(NC(=O)c2cccc(C#N)c2)CC1 58295729 RLABQGNHUWFPQH-UHFFFAOYSA-N 313.401 2.325 30 40 DEEB N#Cc1ccc(NC(=O)C(=O)N2CCCSCC2)cc1Cl 58226528 YSJBUGRCVUOSQE-UHFFFAOYSA-N 323.805 2.116 30 40 DEEB Cc1nnc(NC[C@@H](CC(C)C)N2CCOCC2)c(C#N)c1C 24056190 AOTFVLYDTCYOOT-OAHLLOKOSA-N 317.437 2.124 30 40 DEEB C#CCN1CCCC[C@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 58420776 QARWZUQLROXTMP-AWEZNQCLSA-N 300.406 2.200 30 40 DEEB COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2C)cc1 9482487 XHTRLODUNBVDMX-WOJGMQOQSA-N 308.341 2.388 30 40 DEEB N#Cc1cccc(OCc2ccoc2C(=O)Nc2nc[nH]n2)c1 69520882 NXABFGPVCLIJLI-UHFFFAOYSA-N 309.285 2.101 30 40 DEEB C#CCN1CCCC[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 75137914 NTWSFAWVUQTUQA-CJNGLKHVSA-N 310.401 2.228 30 40 DEEB COc1ccccc1-c1c(C(C)C)nn2c(N)c(C#N)nnc12 20636163 MDIXDGVWUXEJTR-UHFFFAOYSA-N 308.345 2.377 30 40 DEEB CCCCCCCNC(=O)C(=O)NCc1cccc(OC)c1 408707353 NGQISGHNJXOZJE-UHFFFAOYSA-N 306.406 2.398 30 40 DEEB N#CC1(c2ccccn2)CCN(S(=O)(=O)CC2CCC2)CC1 548841614 WPUQVGYCXBQANS-UHFFFAOYSA-N 319.430 2.069 30 40 DEEB N#CC1(NC(=O)COC(=O)CCc2cccs2)CCCC1 7437791 ZEUBUQUDXQAYBM-UHFFFAOYSA-N 306.387 2.176 30 40 DEEB CC(C)Nc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N 66091655 PIEKVMBRZUJLMV-UHFFFAOYSA-N 305.341 2.458 30 40 DEEB CCOC(=O)c1cc(-c2ccccc2Cl)nn(CC#N)c1=O 225964459 ZYXHOASLKGDEQR-UHFFFAOYSA-N 317.732 2.264 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)C1CCOCC1)C2 96056941 NNZXCWRZSBMUKM-AEFFLSMTSA-N 323.433 2.013 30 40 DEEB N#Cc1ccccc1OCC(=O)Nc1ccc(-n2nccn2)cc1 49760068 VEFNAMAQNYKTSC-UHFFFAOYSA-N 319.324 2.156 30 40 DEEB C/C(=N/N/C=N\S(=O)(=O)c1ccccc1)c1ccccc1 17131196 QDPFAOWBDZECRH-AQTBWJFISA-N 301.371 2.417 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccs1 62230 CAMIZEHKPUFZKX-GFCCVEGCSA-N 305.355 2.212 30 40 DEEB N#Cc1ccc(F)c(COC(=O)CCN2CCSC2=O)c1 32860331 DSVDXIWHVXGLRK-UHFFFAOYSA-N 308.334 2.299 30 40 DEEB C/C(=N\N1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccccn1 100920511 YRMZBFWGLNVIJJ-HHCPWSGLSA-N 312.417 2.172 30 40 DEEB C=CCNC(=O)NC(=O)COC(=O)c1ccc2ccccc2c1 3511340 UJVYWYIAZJBTGW-UHFFFAOYSA-N 312.325 2.008 30 40 DEEB Cc1cccc(C)c1OC[C@H](O)CNC(=O)c1ccc(C#N)cc1 63106970 IKNVIWNJVBHNIY-QGZVFWFLSA-N 324.380 2.345 30 40 DEEB Cc1ccccc1[C@H]1CCN(CC(=O)N(CCC#N)CCC#N)C1 69489106 OFVKEXNXQGMPJT-KRWDZBQOSA-N 324.428 2.440 30 40 DEEB Cc1cc(C(=O)N[C@@](C)(C#N)COc2ccc(F)c(F)c2)[nH]n1 95431788 JSQPLLZPLAZNTH-HNNXBMFYSA-N 320.299 2.087 30 40 DEEB Cc1cc([C@H]2CCCN2c2ncnc3c2cnn3CCC#N)no1 97200272 DJFGPJITSGPWEK-CQSZACIVSA-N 323.360 2.378 30 40 DEEB Cc1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)on1 63508346 YXUZWXJPYDABSA-UHFFFAOYSA-N 300.337 2.316 30 40 DEEB Cc1nc(CC(C)C)sc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 66620483 GUFUZPAIUAMVPA-UHFFFAOYSA-N 314.374 2.369 30 40 DEEB CC(C)c1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1 12368520 DTEAZCJUKPARQD-VJMCZWTHSA-N 319.386 2.206 30 40 DEEB N#CCC[C@H](C#N)CN1CCN(C(=O)c2ccc(F)cc2)CC1 36396682 UKXWIKGBUWTTFR-CQSZACIVSA-N 314.364 2.027 30 40 DEEB C#CCN1CCC(C(=O)Nc2ncccc2Br)CC1 78994239 VIDNVRDWFXUPDW-UHFFFAOYSA-N 322.206 2.128 30 40 DEEB C#CCOc1ccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)cc1 78997031 PRKKYFFECBQDHJ-QZTJIDSGSA-N 307.349 2.087 30 40 DEEB COCCCNC(=O)[C@H](C#N)C(=O)c1oc2ccccc2c1C 103502817 YOYMPFLXPJPJRH-CYBMUJFWSA-N 314.341 2.216 30 40 DEEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)NC1CCCC1 58009625 UWFPAOCKGTYHKN-NSHDSACASA-N 300.362 2.127 30 40 DEEB C=CCNC(=O)c1ccc(NC(=O)NCCc2ccccn2)cc1 48149177 UBOIVAVVSLKZQI-UHFFFAOYSA-N 324.384 2.362 30 40 DEEB N#Cc1cnc(SCc2nnc(Cc3ccccc3)o2)nc1N 58392376 QIPJRARZTNXERU-UHFFFAOYSA-N 324.369 2.197 30 40 DEEB COc1cccc(NC(=O)COC(=O)c2cccc(C#N)c2)c1 3509183 ZBXXXVLOZLMYNM-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB Cc1cnn(C[C@H]2CCCCN2C(=O)c2ccc(C#N)c(C)n2)c1 71865873 CPRMJDUYKRTBAA-MRXNPFEDSA-N 323.400 2.462 30 40 DEEB N#Cc1ccc(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 408625764 ZCRZUSBYCQWOLN-NQLMQOPMSA-N 304.349 2.111 30 40 DEEB C[C@@H](C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1)n1cccc1 97379018 NWYVMWRMFGYLEU-WMZOPIPTSA-N 322.412 2.458 30 40 DEEB CCC/N=C(/S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13556530 GGOUGUGZQPLETK-UHFFFAOYSA-N 321.446 2.229 30 40 DEEB COc1cccc(/C=N\n2c(C)cc(C)c(C#N)c2=O)c1OC 4582494 ZSSPLDIXJWIAMK-GRSHGNNSSA-N 311.341 2.236 30 40 DEEB N#CCOc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1 102633102 FYGFNOGUPOXTPG-AZHAFVHUSA-N 312.325 2.050 30 40 DEEB Cc1c(OCC(=O)N[C@@](C)(C#N)C(C)C)cccc1[N+](=O)[O-] 53837434 GGMNBBNTTOEJHB-HNNXBMFYSA-N 305.334 2.337 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)cc1 3474186 OQMWIHUYMQEAED-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB CCO[C@@H]1CCCN([C@H](C(=O)OC)c2cccc(C#N)c2)C1 83030785 VNZOOXNRVODOMR-CVEARBPZSA-N 302.374 2.273 30 40 DEEB CCn1cnnc1CN/C(=N/C)N[C@H](C)c1ccc(F)c(F)c1 95959600 KWRLTZQPXFAYEP-SNVBAGLBSA-N 322.363 2.002 30 40 DEEB C#CCN1C(=O)S/C(=C/c2ccc(OC)c(OC)c2)C1=O 409046630 KQXLKMFROAEBDG-UKTHLTGXSA-N 303.339 2.373 30 40 DEEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc(Br)cc1 408732510 WADVBKJJLSOJKG-LBPRGKRZSA-N 324.178 2.252 30 40 DEEB CS(=O)(=O)OC[C@]12CCCC[C@H](CCC1)C21OCCO1 45070602 FHFAJXIIEAVCHQ-OLZOCXBDSA-N 304.408 2.066 30 40 DEEB C[C@H](C#N)CNS(=O)(=O)c1ccc(F)c(Br)c1 96451081 FQFXRYSDVDEPJF-SSDOTTSWSA-N 321.171 2.026 30 40 DEEB Cc1nc2ccccc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1 5706449 VMABUNVMWSSEQB-YVLHZVERSA-N 308.297 2.495 30 40 DEEB C=C(C)CNC(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 163278275 ZDAAINIOTWFMJW-AWEZNQCLSA-N 303.406 2.460 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1 5511438 QXUHBQKMVPDKPM-VGOFMYFVSA-N 318.245 2.360 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1 3242039 SJQJICDNDWHOJD-UHFFFAOYSA-N 300.339 2.344 30 40 DEEB CCNC(=S)N/N=C/c1cc(OC)c(OC)cc1Cl 107716520 DZDRHWGSEPVTDQ-VIZOYTHASA-N 301.799 2.175 30 40 DEEB N#Cc1ccc(OC[C@@H](O)CN2CCC[C@H]2c2ccc[nH]2)cc1 44977877 BMWSQQNNVNNUDT-YJBOKZPZSA-N 311.385 2.463 30 40 DEEB C[C@@H](C#N)CN(C)C(=O)[C@@H](c1ccccc1)N1CCSCC1 58829313 CDWUXAQWXVSRCK-GOEBONIOSA-N 317.458 2.395 30 40 DEEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(C)C 3947291 VIQNCBRTSTTZDH-RQZCQDPDSA-N 316.361 2.320 30 40 DEEB C=CCO[C@@H](C)C(=O)NC[C@@H](c1c(F)cccc1F)N(C)C 71908874 YZXWDCNIXYOFEZ-FZMZJTMJSA-N 312.360 2.275 30 40 DEEB CCC(CC)(CNC(=O)C1(C#N)CCCCC1)S(C)(=O)=O 96432871 JAPZNDXOYHRYOJ-UHFFFAOYSA-N 314.451 2.180 30 40 DEEB N#Cc1ccc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)cc1 96246189 CNFGKMCRBKRVTE-MOPGFXCFSA-N 324.472 2.412 30 40 DEEB N#Cc1cccnc1NCCNC(=S)NCc1cccs1 44163991 NVEKCYCZNQTNBE-UHFFFAOYSA-N 317.443 2.091 30 40 DEEB Cc1ncc(C(=O)NCCNc2cccc(F)c2C#N)s1 63506216 IEFWXIPNMFAGHK-UHFFFAOYSA-N 304.350 2.304 30 40 DEEB N#CC1(NC(=O)CSc2nnc3ccccn23)CCCCC1 5212944 FSNPOPPUUTVULB-UHFFFAOYSA-N 315.402 2.164 30 40 DEEB CNS(=O)(=O)c1ccc(CNc2ccc(C#N)cc2F)cc1 65577798 JOHPHFMDUBOFBN-UHFFFAOYSA-N 319.361 2.218 30 40 DEEB C=CCNC1=NC(=O)C[C@H](C(=O)Nc2cccc(C)c2)S1 4689950 CAEDXBAMSGKZMF-GFCCVEGCSA-N 303.387 2.097 30 40 DEEB COC(=O)c1ccccc1OS(=O)(=O)c1ccccc1C#N 16089478 OLRNBMRAACYAKT-UHFFFAOYSA-N 317.322 2.113 30 40 DEEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)CC 217436267 YTHMCQOCUQDQDY-JTQLQIEISA-N 312.391 2.060 30 40 DEEB O=c1[nH]c(Cl)c(C=NNC(=S)Nc2ccccc2)s1 245229215 QKSKKBFCKNVMHN-UHFFFAOYSA-N 312.807 2.410 30 40 DEEB N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCCCCC1 256047316 LVJUJHCRRLQKKR-UHFFFAOYSA-N 312.333 2.428 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](NC[C@@H]3CCC=CO3)C2=O)cc1 275814577 YDJDUDNQNHEUOZ-DLBZAZTESA-N 311.385 2.336 30 40 DEEB Cc1cccc(/C(O)=N/S(=O)(=O)c2sc(C)nc2C)n1 83150698 BFZNINIGPXWZCB-UHFFFAOYSA-N 311.388 2.157 30 40 DEEB N#Cc1cccc(C(=O)NC[C@@]2(O)CCc3ccccc3C2)c1 85559768 WRHPGSJCKSZUFQ-LJQANCHMSA-N 306.365 2.208 30 40 DEEB CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)c1ccccc1 20111273 LCEWPYXCCGPGDU-UHFFFAOYSA-N 306.321 2.289 30 40 DEEB biogenic Cc1cc(NCCOc2ccc(C#N)cc2)ccc1-n1cnnn1 32770475 RPFFREMVHBJYRJ-UHFFFAOYSA-N 320.356 2.333 30 40 DEEB COc1ccc(S(=O)(=O)NCC/N=C/c2ccccc2)cc1 102547873 OFFDTQHQWOBLBP-GHRIWEEISA-N 318.398 2.093 30 40 DEEB CCN1CCN(c2oc(-c3ccccc3OC)nc2C#N)CC1 5185244 FIRBUORRBCZHRE-UHFFFAOYSA-N 312.373 2.364 30 40 DEEB COC(=O)CCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 5290531 PGLVXNJBRDLFQG-VGOFMYFVSA-N 300.698 2.326 30 40 DEEB C=CC/N=C(\NCc1ccccn1)NC[C@H](C)N(CC)CC 72271901 IREFFQJKKCOFPF-HNNXBMFYSA-N 303.454 2.033 30 40 DEEB O/C(=N\c1nnc(-c2ccc(F)cc2F)o1)C1=COCCO1 38933264 YHMXKMMRCMSPBU-UHFFFAOYSA-N 309.228 2.491 30 40 DEEB N#Cc1ccccc1NC(=O)C(=O)N1CCC[C@H]1c1cccnc1 77719532 WMKJFYFOLDTVTM-INIZCTEOSA-N 320.352 2.255 30 40 DEEB Oc1ccc(/C=N\Nc2nc3ccccc3n3cnnc23)c(O)c1 86069530 FHFSGLBBPWHTEL-IUXPMGMMSA-N 320.312 2.135 30 40 DEEB N#Cc1cccc(-c2ncnn2Cc2nnsc2Cl)c1 96430245 FOSJYVQRZXWCCU-UHFFFAOYSA-N 302.750 2.370 30 40 DEEB CN(CCC#N)S(=O)(=O)N[C@H]1CCC[C@H]1Cc1ccccc1 247977418 IRHKVUMPFSXYFP-HOTGVXAUSA-N 321.446 2.078 30 40 DEEB C=CCN1CCN([C@@H](CC)c2nnnn2C2CCCC2)CC1 19500598 NMRXXRLRGPORGV-HNNXBMFYSA-N 304.442 2.043 30 40 DEEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)c(OC)c1 3526561 SCMHVBRZOWOEGT-LFIBNONCSA-N 320.370 2.016 30 40 DEEB CCOC(=O)c1sc(NC(=O)CCCC(=O)O)c(C#N)c1C 5473589 ZLUBYOWRBCTNLV-UHFFFAOYSA-N 324.358 2.298 30 40 DEEB N#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1 1889089348 ZKWNJCASFYOMSH-UHFFFAOYSA-N 318.178 2.049 30 40 DEEB C[C@H]1CN(c2cccnc2C#N)CCN1Cc1ccncc1F 2086921313 QNICZDXUYCYXHZ-ZDUSSCGKSA-N 311.364 2.198 30 40 DEEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1cccnc1 104237945 DBFGRTWTNAULSK-QPEQYQDCSA-N 310.269 2.121 30 40 DEEB Cc1cccc(OCCC(=O)N[C@@H](C#N)[C@@H]2CCOC2)c1C 58312907 CGLIUMJJKXLIBA-CABCVRRESA-N 302.374 2.117 30 40 DEEB CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@H]1c1ccco1 5347996 IXUYGVZKBHWTFD-ZDUSSCGKSA-N 310.313 2.413 30 40 DEEB N#Cc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCC2 7861981 ODNKFEAHZKNOKF-UHFFFAOYSA-N 317.348 2.029 30 40 DEEB C[C@]1(C#Cc2ccccc2)CN1N1C(=O)c2ccccc2C1=O 408822323 LDIKTNQFUJQRBM-XJDOXCRVSA-N 302.333 2.324 30 40 DEEB CN/C(=N/CCc1ccc(F)c(OC)c1)NCc1ccco1 91518228 NZFWLAXRODDRCZ-UHFFFAOYSA-N 305.353 2.335 30 40 DEEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccccn1)C2 96229888 VLYXLDKORQFOTJ-SFHVURJKSA-N 313.401 2.255 30 40 DEEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C 675081364 AVJHZJTVQVGXMG-UHFFFAOYSA-N 304.195 2.400 30 40 DEEB CCN(CC)C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 97235752 ZBGAZVNMFAUMNV-INIZCTEOSA-N 300.406 2.331 30 40 DEEB CCOC(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)cc1 5216664 FZAMUSHJGCXLGW-UHFFFAOYSA-N 316.357 2.195 30 40 DEEB COC(=O)c1cn2c(nc3cc(F)c(F)cc32)c(C#N)c1O 6003993 BKZBXKRLYIHJGJ-UHFFFAOYSA-N 303.224 2.130 30 40 DEEB C=C(Br)CNC(=O)[C@H](C)Oc1ccccc1C#N 49298795 HXMVOZIAMLRHDU-JTQLQIEISA-N 309.163 2.350 30 40 DEEB C[C@@H](OC[C@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 58341133 ILMFGWRPQYTVGD-NVXWUHKLSA-N 301.386 2.129 30 40 DEEB COC(C)(C)C[C@H](C)NS(=O)(=O)c1cccc(F)c1C#N 89894791 YOXIDAFITSFSIA-JTQLQIEISA-N 314.382 2.179 30 40 DEEB COCc1nc(CC(=O)Nc2ccc(F)c(C#N)c2)cs1 95431673 DOBNADYMMAPLAH-UHFFFAOYSA-N 305.334 2.481 30 40 DEEB CCN(C)c1ncnc2c1CCN(Cc1cccc(C#N)c1)CC2 96255800 LPDOEGONUXOIJF-UHFFFAOYSA-N 321.428 2.405 30 40 DEEB C[C@@H](c1ccccc1Br)N(C)S(=O)(=O)CC#N 96484875 JFHHLNLQLDJXGY-VIFPVBQESA-N 317.208 2.295 30 40 DEEB COc1ccccc1/C(C)=C/C(=O)[C@H](C#N)C(=O)NC(C)C 102767055 OGMXHRHPCQSNCX-TZIYXEQSSA-N 300.358 2.332 30 40 DEEB C=CCO/N=C1\CC(C)(C)[C@@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC 102942552 PGNIJSXGOBLLOU-NRWOIDKPSA-N 323.389 2.319 30 40 DEEB CCS[C@@H]1CC[C@H](N(C)S(=O)(=O)N(C)[C@@H](C)CC#N)C1 252497447 QHXPJBGHEGYZEA-RWMBFGLXSA-N 319.496 2.071 30 40 DEEB COc1cccc(NC(=O)[C@H](C#N)C(=O)CC[C@@H]2CCCO2)c1 103503709 NGWNQDDJIDPUPA-DZGCQCFKSA-N 316.357 2.302 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 4540454 SNAVIPVLULBGKZ-OAHLLOKOSA-N 303.358 2.316 30 40 DEEB CCO[C@@H]1C[C@@H](N/C(=N\C)NCc2noc(C)n2)C1(CC)CC 104315649 RQZSUSSSCZRLOI-CHWSQXEVSA-N 323.441 2.027 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1cccc(OC2CCCCC2)c1 102740685 LGWRJYQMKJEESB-OAHLLOKOSA-N 300.358 2.467 30 40 DEEB Cc1cccc(OCCC(=O)N[C@H](C#N)[C@@H]2CCOC2)c1C 58312909 CGLIUMJJKXLIBA-HUUCEWRRSA-N 302.374 2.117 30 40 DEEB C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 58344197 TZJBYOHGOWNGQE-ZDUSSCGKSA-N 316.382 2.134 30 40 DEEB COCCN/C(=N/C1CCCCC1)NCCc1ccccn1 71804053 RMBWSGHUOQDTQO-UHFFFAOYSA-N 304.438 2.138 30 40 DEEB C=CC[C@H]1S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O 12843874 ZAILFKFWNRWEBU-BVTUPMQUSA-N 302.403 2.250 30 40 DEEB Cn1cc(/C=C/C(=O)N[C@H](C#N)[C@H]2CCOC2)c2ccccc21 95403498 LKBRTQUVSVLQSR-WWCKUISVSA-N 309.369 2.236 30 40 DEEB C=CCNC(=O)CSc1nnc2c(n1)[nH]c1ccc(C)cc12 35312195 VLTBDAZMBCXFGK-UHFFFAOYSA-N 313.386 2.209 30 40 DEEB CCOc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1 226761326 FYWPLCDWTBTBDN-UHFFFAOYSA-N 301.371 2.440 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1cccc(Br)c1 64791891 OVJICRWKZZKSTK-QJPTWQEYSA-N 321.174 2.007 30 40 DEEB CCc1n[nH]c(=S)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 8182990 ZGXLDXURYKRPBS-WLRTZDKTSA-N 321.318 2.022 30 40 DEEB NC(=S)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1 502609 GBNVQLYYNTXFPY-NSHDSACASA-N 306.412 2.325 30 40 DEEB COC(=O)CCCCCOS(=O)(=O)c1ccc(C)cc1 1613272 NMQFMSZLRUPGFY-UHFFFAOYSA-N 300.376 2.434 30 40 DEEB C#CCNC(=O)c1ccc(=O)n(CCCc2ccccc2C)c1 84235712 VYWQKTVUWOVCMD-UHFFFAOYSA-N 308.381 2.153 30 40 DEEB CC(=O)Nc1cc(NCC(=O)N[C@@](C)(C#N)C2CC2)ccc1C 55859728 GTESTZIPBAMSFN-KRWDZBQOSA-N 314.389 2.174 30 40 DEEB CC#C[C@](O)(C(=O)OC1C[C@@H]2CC[C@@H](C1)N2C)C1CCCC1 102942857 HGUNQPJVAVUBKB-RLFYNMQTSA-N 305.418 2.099 30 40 DEEB N#Cc1cnc(Br)cc1I 67176110 XRYHZBZDOHCKFJ-UHFFFAOYSA-N 308.904 2.320 30 40 DEEB C=CCn1nc(C)c(CCC(=O)NCCCn2cccn2)c1C 72242954 NZVUWIYQOXPKDC-UHFFFAOYSA-N 315.421 2.022 30 40 DEEB C=CCOc1ccc(NC(=S)NCCN2CCCC2=O)cc1 225812583 LTGCASWEMPEQAT-UHFFFAOYSA-N 319.430 2.160 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222372873 AVKFOVRIWNSBHF-WIEDMBQVSA-N 306.365 2.382 30 40 DEEB N#Cc1nccnc1NCCc1ccn(-c2ccc(F)cc2)n1 96429796 DRNIIPMXYPBFMM-UHFFFAOYSA-N 308.320 2.328 30 40 DEEB CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 520117 WNCHYIAZCYPXBU-LZYBPNLTSA-N 303.343 2.073 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccccc2)cc1 5280035 RHKLLFFXFNRQPH-LFIBNONCSA-N 323.316 2.211 30 40 DEEB N#Cc1cccnc1N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 107362547 XJKQJMGWNXAIQE-QZTJIDSGSA-N 320.396 2.043 30 40 DEEB COc1ccc(S(=O)(=O)N/N=C(\C)c2cccs2)cc1 5621260 VAMKPRREGWLJJP-GXDHUFHOSA-N 310.400 2.459 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)NCc2ccc(C)cc2)c1 32905489 NTVXECXQXCJWLY-UHFFFAOYSA-N 321.380 2.414 30 40 DEEB C=CCN1C(=O)[C@](O)(CC(=O)c2cccc(N)c2)c2ccccc21 85904 LKJBHBASXXWJEW-IBGZPJMESA-N 322.364 2.262 30 40 DEEB CC(=O)Nc1cc(NCC(=O)N[C@](C)(C#N)C2CC2)ccc1C 55859729 GTESTZIPBAMSFN-QGZVFWFLSA-N 314.389 2.174 30 40 DEEB CCN/C(S)=N/N=C\c1cc(Br)ccc1O 12635661 MCXGFZPJJONOHE-MLPAPPSSSA-N 302.197 2.384 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)CNC(=O)c1ccoc1C 58282190 BJRPYTNFGFOYMA-UHFFFAOYSA-N 324.380 2.288 30 40 DEEB C=CCNc1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1 5069609 XABMWSSQKUIENI-UHFFFAOYSA-N 300.322 2.177 30 40 DEEB N#CCn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21 65535089 IWNBUHBHVOOUQS-UHFFFAOYSA-N 319.299 2.374 30 40 DEEB CN1C[C@@H](Nc2ccc(Br)cc2C#N)CCC1=O 96008474 SSAMBOUSODGFPB-NSHDSACASA-N 308.179 2.353 30 40 DEEB COC(=O)c1ccccc1NC(=O)CNc1cccc(C#N)c1 7974227 WUQQVDGOUSDOPH-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB C=CCS(=O)(=O)/N=C(\O)c1nc(C)oc1-c1ccccc1 97136991 OHFOJYOZDSIYEP-UHFFFAOYSA-N 306.343 2.470 30 40 DEEB COc1ccccc1C(C)(C)NCC(=O)NC1(C#N)CCCC1 89775539 ZOFLKHYWHVXUGA-UHFFFAOYSA-N 315.417 2.472 30 40 DEEB CC(C)CN1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)CC1=O 84544226 BCWQZHOXXAAVPM-CHWSQXEVSA-N 324.384 2.244 30 40 DEEB C=CCOC[C@@H]1CN(CC2CCCCC2)Cc2nnn(C)c21 2055750760 WRNLUONZSDXVGS-HNNXBMFYSA-N 304.438 2.497 30 40 DEEB N#Cc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c(F)c1 11215567 LLVURKNZAVUTLF-UHFFFAOYSA-N 316.313 2.042 30 40 DEEB O=C1/C(=C/c2cccc(O)c2)CS(=O)(=O)c2ccccc21 28912727 CHMVMCFHXHMEFK-XYOKQWHBSA-N 300.335 2.446 30 40 DEEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 4019422 ALNKTVLUDWIWIH-MFVLPEOLSA-N 312.413 2.313 30 40 DEEB biogenic,in-vitro COc1ccc2c(c1)OC[C@@H](C(=O)NCc1ccc(C#N)cc1)C2 64388611 JZYHFOXMKMPGAU-INIZCTEOSA-N 322.364 2.434 30 40 DEEB CCN(CC(=O)NC(C)(C)C)Cc1ccc(OCC#N)cc1 65493655 JROFGAWXBJIMAK-UHFFFAOYSA-N 303.406 2.326 30 40 DEEB CCCS(=O)(=O)c1ccccc1C(=O)N(CC)C[C@@H](C)C#N 65624465 HIJKODVBBBKNTE-ZDUSSCGKSA-N 322.430 2.492 30 40 DEEB CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(C#N)c(C)n1 69925592 PDDMAFIOKRPGPI-IRXDYDNUSA-N 312.417 2.351 30 40 DEEB COc1ccc(C#N)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 71846864 VJJBIUXGWLZDSJ-VXGBXAGGSA-N 300.314 2.172 30 40 DEEB CCO[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccccc2C#N)C1 71825618 ZDDHDQATYRSKED-HIFRSBDPSA-N 302.374 2.353 30 40 DEEB C[C@@H]1CN(C(=O)c2ccnc(C#N)c2)c2ccccc2N(C)C1=O 526998279 JKBFNTSWJLYLIX-GFCCVEGCSA-N 320.352 2.213 30 40 DEEB N#CCn1c(=O)n(-c2ccc(F)cc2F)c(=O)c2sccc21 32096146 ZDGNJYJKQYPTFK-UHFFFAOYSA-N 319.292 2.016 30 40 DEEB CC1=CC(=O)/C(=C\Nc2ccc3c(C)cc(=O)oc3c2)C(=O)O1 1547138742 RADDEWRMFUZQEG-MDWZMJQESA-N 311.293 2.427 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1 16400328 YMSGKYCWHSEKNH-JDQWTDMFSA-N 305.337 2.089 30 40 DEEB CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](S)[C@H]1S 4775631 RFGCYUQJOGDEIA-DHRKEOQWSA-N 314.428 2.069 30 40 DEEB C=CCNC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10324813 HUUXLHKHUUBXLE-UHFFFAOYSA-N 324.446 2.152 30 40 DEEB C[C@H](C1CC1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58249783 ZLAMTDKTODFBFY-LLVKDONJSA-N 309.373 2.197 30 40 DEEB C#CCCN1CCN(C(=O)c2ccc(C)cc2SC)CC1 96466311 SCHYTHNNUDBKQQ-UHFFFAOYSA-N 302.443 2.498 30 40 DEEB CC(C)OCCCNC(=O)CCC(=O)Nc1ccc(C#N)cc1 9553542 NOPXOFWXAPURJK-UHFFFAOYSA-N 317.389 2.208 30 40 DEEB COc1ccc(NS(=O)(=O)c2ccccc2C#N)c(OC)c1 16147560 QUYXANUGEKFXLG-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB Cc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1 8411856 SKETUKXGUWNDBU-VXLYETTFSA-N 315.352 2.207 30 40 DEEB CC(C)N1CCCC[C@H]1C(=O)Nc1ccn(CCCC#N)n1 95404324 LJOXNEWQHRGMBC-AWEZNQCLSA-N 303.410 2.388 30 40 DEEB N#CCCN(Cc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1O 96487370 KMMDTGMOSOURDQ-UHFFFAOYSA-N 315.285 2.449 30 40 DEEB N#Cc1cccc(CN2CCN(Cc3ccccc3)C(=O)C2)c1 1203764471 PUZYQCIXKUNUEF-UHFFFAOYSA-N 305.381 2.403 30 40 DEEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@@H]12 15116580 QKUFZFLZBUSEHN-LFIODWAZSA-N 308.374 2.145 30 40 DEEB biogenic,in-vitro c1ccc(CN2CNC(=Nc3nc4ccccc4o3)NC2)cc1 1265538 MVWDBCCMQPWOKV-UHFFFAOYSA-N 307.357 2.425 30 40 DEEB COc1ccccc1CN(CCCO)C[C@H](C#N)CCC#N 25700315 BYHZRSJOFOXHSS-HNNXBMFYSA-N 301.390 2.323 30 40 DEEB Cn1cc([C@H]2C[C@@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 78986134 JCPRBMHGKMZSKE-CVEARBPZSA-N 311.341 2.017 30 40 DEEB CC(C)[C@H](NC(=O)C(=O)Nc1ccc(C#N)cc1)c1ccccn1 77859352 ADAXZLOEDIZPNV-INIZCTEOSA-N 322.368 2.405 30 40 DEEB CNC(=S)N/N=C/c1c(C)nn(Cc2ccccc2)c1Cl 6674504 XDFDVVUWKLFDEY-CAOOACKPSA-N 321.837 2.321 30 40 DEEB Cc1nnc([C@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1 69453429 ISBXGTFLZDNAEJ-NSHDSACASA-N 315.352 2.272 30 40 DEEB Cc1cc(/C(O)=N/S(=O)(=O)CCCC#N)c(C)n1C1CC1 97049134 VLCJUSHVLYXPOJ-UHFFFAOYSA-N 309.391 2.378 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc2c(c1)OCO2 408731433 MMBXOXDZUCQPMH-AWEZNQCLSA-N 304.371 2.139 30 40 DEEB COc1ccc([C@@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218103376 QVQROCXJISPUNR-ZACQAIPSSA-N 316.378 2.450 30 40 DEEB N#Cc1ccc(NC[C@@H](c2cccs2)N2CCCC2)nc1N 563419056 XJFCTNCHWRQWNZ-ZDUSSCGKSA-N 313.430 2.846 30 40 DEEB COc1cc(N=C(O)N2CC[C@H](O)C2)cc(OC)c1C(C)C 330696752 DTEJUOKXJVHERB-LBPRGKRZSA-N 308.378 2.439 30 40 DEEB CNC(=O)CN(C(=O)c1cccc(C#N)c1)c1cccc(F)c1 66461740 JNXZCDBDTYASKV-UHFFFAOYSA-N 311.316 2.090 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 41648231 BPVICFGALVDUTI-UHFFFAOYSA-N 320.414 2.324 30 40 DEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N=C\c1ccc(O)cc1 5257509 SMWSFGQRJPDYCB-LZYBPNLTSA-N 310.269 2.076 30 40 DEEB COc1ccc(S(=O)(=O)N=C2C(C)=CC(=O)C=C2C)cc1 193544 GFMPCHQULOFDAP-UHFFFAOYSA-N 305.355 2.300 30 40 DEEB NC1=C/C(=N\c2ccc(N)cc2)C(N)=C/C1=N\c1ccc(N)cc1 100006058 KKJZEUXMWDXPAU-GJHDBBOXSA-N 318.384 2.395 30 40 DEEB in-vitro O=C1NN=C[C@H]1CCC/N=C/c1cc(Br)ccc1O 100241895 UDFIUIDTCIVMIF-NEFPKRPYSA-N 324.178 2.086 30 40 DEEB C[C@H]1CCCCN1CCNC(=O)NCc1ccc(C#N)cc1F 69700359 RZPNNFZLVJLIMM-ZDUSSCGKSA-N 318.396 2.371 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 112264603 DWGYWOFWGFHVQU-GKPCPYIKSA-N 310.353 2.232 30 40 DEEB N#Cc1cc(N2CCC[C@@H]2C(=O)NC2CC2)nc2ccccc12 134892669 ALCKWJGMGRKUEI-MRXNPFEDSA-N 306.369 2.354 30 40 DEEB CCc1nnc(N2CC[C@@H](c3nc(C)no3)C2)c(C#N)c1CC 577635810 YCWGCSAQKVLVMW-LLVKDONJSA-N 312.377 2.158 30 40 DEEB C#CCOc1ccc(C(=O)N(C)Cc2cccc(C(N)=O)c2)cc1 96422301 LRMHWCQQWYKQAD-UHFFFAOYSA-N 322.364 2.070 30 40 DEEB O=[N+]([O-])C1=C/C(=N\Br)C=C/C1=N/Br 104224484 XYDHHSBULUTVBH-AVWDGMTFSA-N 308.917 2.219 30 40 DEEB COc1ccnc(S(=O)(=O)c2ccc(Cl)cc2)c1C#N 1386101 SNCCAUYWQJDOLE-UHFFFAOYSA-N 308.746 2.448 30 40 DEEB CCc1n[nH]c([C@H]2CN([C@H](C)c3ccc(C#N)cc3)CCO2)n1 107323032 AKJZLVJVELFGCC-IUODEOHRSA-N 311.389 2.373 30 40 DEEB CCC[C@@H](NC(N)=O)C(=O)N(Cc1ccc(C#N)cc1)C(C)C 63667879 FKUXEGFASBYWOB-OAHLLOKOSA-N 316.405 2.132 30 40 DEEB Cc1nc(-c2ncccn2)sc1C(=O)N(C)C[C@H](C)C#N 63746924 LXSRYIXKQLHVGL-SECBINFHSA-N 301.375 2.140 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 4702698 XBABANZOLAVOII-ZDUSSCGKSA-N 317.316 2.290 30 40 DEEB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cccc(C#N)c1 5937135 LCFSHLIHJVQBCP-GOSISDBHSA-N 322.364 2.254 30 40 DEEB COc1ccc(C(N)=O)cc1NCCOc1ccc(C#N)cc1 71904271 WULYGKFGVGVRGR-UHFFFAOYSA-N 311.341 2.157 30 40 DEEB COCCOC1CCN(c2nc3c(cc2C#N)CCCC3)CC1 91483456 OAYSDMGZTFYJLF-UHFFFAOYSA-N 315.417 2.464 30 40 DEEB C#CC[C@@H](OC(=O)[C@@H]1CCCN(C(=O)OC)C1)c1ccccn1 69440886 QJFFNFJDHQKRSD-UKRRQHHQSA-N 316.357 2.168 30 40 DEEB N#CCN(CC#N)C(=O)CCN1CCC[C@@H]1C1CCCCC1 69438263 UDYOLHBZHIYDNJ-MRXNPFEDSA-N 302.422 2.297 30 40 DEEB N#Cc1ccc(OC[C@@H](O)Cn2ccnc2-c2ccccn2)cc1 95974663 HJRQSGWFFSYPQO-HNNXBMFYSA-N 320.352 2.257 30 40 DEEB N#Cc1cc(NC(=O)N[C@@H](CO)Cc2ccccc2)ccc1F 75140851 JWMJGVKJFVQVGZ-OAHLLOKOSA-N 313.332 2.422 30 40 DEEB C=CCNC(=O)[C@@H](C)Nc1cnn(-c2ccccc2F)c1C 126759404 ITEMEPBOXNHZLE-LLVKDONJSA-N 302.353 2.422 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC[C@H](C(=O)NC3CC3)C2)c1 51230849 SCRBUDZJARGMDV-ZDUSSCGKSA-N 312.373 2.081 30 40 DEEB C#CCN(Cc1ccc(F)cc1)C(=O)NCc1cc(C)on1 58166891 YETAANGZBUPOPA-UHFFFAOYSA-N 301.321 2.467 30 40 DEEB C=C(Br)CSc1nnnn1Cc1ccco1 60428807 DORVLIOQNKQRDH-UHFFFAOYSA-N 301.169 2.315 30 40 DEEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccs1 13123232 PIUOXCUWALUUMR-GFCCVEGCSA-N 302.359 2.358 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)cc1 65594388 UASKILXMMSBIGK-MRXNPFEDSA-N 323.352 2.072 30 40 DEEB N#Cc1ccc(NC[C@H]2CCN(Cc3nc(C4CC4)no3)C2)nc1 65502637 MMNLGAIZINEQAI-CYBMUJFWSA-N 324.388 2.148 30 40 DEEB N#Cc1ccc(NC(=O)N2CCCC[C@@H]2C2OCCO2)cc1 69207165 SHFZPDPIKSWUOT-CQSZACIVSA-N 301.346 2.318 30 40 DEEB CC[C@H](C#N)NC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 69455918 VALALNVKOMVTJM-GDBMZVCRSA-N 303.381 2.456 30 40 DEEB N#Cc1ccc(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)cc1 71858757 IPCWQWOADJRKIF-UHFFFAOYSA-N 321.315 2.412 30 40 DEEB CC1(C)C[C@@H](NCC(=O)Nc2cccc(C#N)c2)C(C)(C)O1 97100331 ZOHALOQQUUUVHT-CQSZACIVSA-N 301.390 2.432 30 40 DEEB N#C[C@H](NC(=O)CCSc1ccccc1F)[C@H]1CCOC1 78503958 SSSCGDMEYGRBJU-AAEUAGOBSA-N 308.378 2.353 30 40 DEEB CCC[C@H](C#N)NC(=O)c1sc(-c2cnn(C)c2)nc1C 79361699 QWIHPWYYFIXIPG-LLVKDONJSA-N 303.391 2.274 30 40 DEEB Cn1c2ccccc2c2nnc(N/N=C/c3ccccn3)nc21 5127945 QTVNIFNYIYCKMI-VCHYOVAHSA-N 303.329 2.358 30 40 DEEB Cn1c(=O)[nH]s/c1=N\C(=N\c1ccccc1)c1ccccc1 5151300 SBMDCVBQAPVLBB-KIYKMXTMSA-N 310.382 2.454 30 40 DEEB COC(=O)c1ccc(/C=N/OCc2ccc(C(N)=O)cc2)cc1 14290106 VOVYSLXURAYZNO-VXLYETTFSA-N 312.325 2.123 30 40 DEEB COc1cc(/C=N/Nc2ccccn2)cc(OC)c1OC(C)=O 6313252 XDVLOBSJISNBOG-VCHYOVAHSA-N 315.329 2.470 30 40 DEEB N#Cc1cc2c(nc1SCC(=O)NC1CC1)C1CCN2CC1 1431975 UIHIRILFEBCLEP-UHFFFAOYSA-N 314.414 2.021 30 40 DEEB CC1(C)[C@@]2(C)NC(=O)[C@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)O2 35323780 HBWAGIMAEVTXFZ-OWQGQXMQSA-N 320.352 2.174 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@H](Oc3cnccn3)C2)cc1 225471718 ISNMWZOIJHANFA-HNNXBMFYSA-N 308.341 2.032 30 40 DEEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN(C)C)[C@H]3C[C@@H]12 20112139 YUNFFDLWPMBXIM-OGJJZOIMSA-N 320.477 2.452 30 40 DEEB biogenic COC1(NS(=O)(=O)c2ccc(C)cc2)C(C)=CC(=O)C=C1C 265632 WYWIJJZPQYKIBD-UHFFFAOYSA-N 321.398 2.091 30 40 DEEB COC(=O)c1ccc(N)c(NC=C2C(=O)CC(C)(C)CC2=O)c1 384367 IZAUGQNVFPDUGQ-UHFFFAOYSA-N 316.357 2.309 30 40 DEEB Cc1ccc(C)n1-c1nc(CC(=O)/N=C2/NCCS2)cs1 42195056 ZITJIYUCZBJYBO-UHFFFAOYSA-N 320.443 2.312 30 40 DEEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1Sc1nnnn1-c1ccccc1 100965835 FUCFEBMZPXQBHJ-VJTJBXLDSA-N 301.375 2.383 30 40 DEEB C=CC/N=C(\NCCCOCC1CC1)NCc1ncc(C)s1 75077999 GFZKCPNFBJYXFW-UHFFFAOYSA-N 322.478 2.489 30 40 DEEB C=CCOc1c(/C=N/N2C(=O)CSC2=S)cccc1OC 408534559 SYKDABOGEHXICC-OVCLIPMQSA-N 322.411 2.454 30 40 DEEB C=C(C)COc1cccc(C(=O)NCCCN2CCOCC2)c1 219784729 JQSZGXMKDATLTI-UHFFFAOYSA-N 318.417 2.094 30 40 DEEB C=CCn1c(S)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 218707517 JTGYWGUZFNOBSQ-SECBINFHSA-N 306.366 2.383 30 40 DEEB N#Cc1cccc(C(=O)Nc2cccnc2N2CCOCC2)c1 56152353 MWNFQNXXYHODIU-UHFFFAOYSA-N 308.341 2.042 30 40 DEEB N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1ccco1 14163278 DPBUZILXYOGPNR-YPMHNXCESA-N 320.308 2.395 30 40 DEEB CN(C)c1nccc(N2CCCN(c3ccccc3C#N)CC2)n1 77189865 KEISMAVSKYRQEN-UHFFFAOYSA-N 322.416 2.131 30 40 DEEB COc1ccc([C@H]2NC(=O)C(=O)/C2=C(/O)c2ccccc2)cc1 104090316 IIFQICUDILEPKF-DPEHCCBOSA-N 309.321 2.405 30 40 DEEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48535728 SQPNJVCTWPTQBC-MWLCHTKSSA-N 311.359 2.149 30 40 DEEB Cc1c(C(=O)N(C)C)sc(NC(=O)c2ccco2)c1C#N 17030918 ZMCCWHZPDNMGPM-UHFFFAOYSA-N 303.343 2.475 30 40 DEEB COc1cc(/C=N/n2cn[nH]c2=S)ccc1OC(F)F 36611079 OYTPILULGNVHSK-PJQLUOCWSA-N 300.290 2.433 30 40 DEEB CCc1cnc(N=C(O)N2CC[C@@H](c3nc(C)no3)C2)s1 328932066 BKPWLQQMTOLLDJ-SECBINFHSA-N 307.379 2.432 30 40 DEEB Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCC1CCN(CC#N)CC1 96449618 QXWFDBXOODDBPD-MSOLQXFVSA-N 311.429 2.450 30 40 DEEB COCCc1ccc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)cc1 252484825 GIWIWMSWNVPXBT-MRXNPFEDSA-N 322.430 2.188 30 40 DEEB Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)o1 100742359 BQSRHXRJUCISMQ-DUXPYHPUSA-N 300.266 2.279 30 40 DEEB biogenic N#Cc1ccc(NC(=O)CCn2cnc3sccc3c2=O)cc1 12821200 HESVVPFAGILMFB-UHFFFAOYSA-N 324.365 2.358 30 40 DEEB Cc1cc(F)c(S(=O)(=O)/N=C(\O)c2ccccn2)cc1F 84077342 UYSHQSFEJMCMLN-UHFFFAOYSA-N 312.297 2.362 30 40 DEEB N#Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)cc1 72287400 ATSGVKPAFKUADT-FUHWJXTLSA-N 319.364 2.308 30 40 DEEB N#Cc1ccc(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 408625759 ZCRZUSBYCQWOLN-KBCNZALWSA-N 304.349 2.111 30 40 DEEB N#C[C@H]1CCCC[C@@H]1OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 78612034 JHQCDNDCSODJOG-MXWKQRLJSA-N 318.295 2.023 30 40 DEEB CN(/C(N)=N/C[C@H]1CCCCN1C(=O)OC(C)(C)C)C1CC1 225574420 WUAFONFOJKSHKZ-CYBMUJFWSA-N 310.442 2.185 30 40 DEEB CCc1nc(SCc2ccc(C(=O)OC)o2)nc(N)c1C#N 225891691 VLFXOAPOFOCDHD-UHFFFAOYSA-N 318.358 2.165 30 40 DEEB C=CCO[C@H]1CN(C(=O)COc2ccccc2)[C@@H]2CCCO[C@H]12 96187048 PSBOFCVSPOWDPE-RYRKJORJSA-N 317.385 2.026 30 40 DEEB C=CCO[C@H]1CN(C(=O)c2cccc(F)c2)[C@@H]2CCCO[C@H]12 96187041 NCDGCNPSORKAER-PMPSAXMXSA-N 305.349 2.400 30 40 DEEB C=CCN(CCO)C(=O)c1cc(C)n(-c2cccc(Cl)c2)n1 96495214 VGYUSEJIQSOHIQ-UHFFFAOYSA-N 319.792 2.455 30 40 DEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(OC)cc1 247893443 NNDGCWOWQUSFAA-IAGOWNOFSA-N 300.402 2.447 30 40 DEEB N#CCN(CC#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1 60336146 WPVMRIJTIGQEAT-STQMWFEESA-N 318.174 2.428 30 40 DEEB C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCn1c(C)cc(C)nc1=O 67541577 WEKSEHJORHZEGI-GDBMZVCRSA-N 315.417 2.372 30 40 DEEB Cc1nc(CN2CCCN(c3ncccc3C#N)CC2)oc1C 71824868 PEPMIGVVFRGLMN-UHFFFAOYSA-N 311.389 2.270 30 40 DEEB COc1cccc(SCC(=O)N[C@]2(C#N)CCSC2)c1 71903876 NFIXRGYQIYZNDH-AWEZNQCLSA-N 308.428 2.303 30 40 DEEB CO[C@@H](C)C/N=C(\N)NCc1ccc(OC(F)(F)F)cc1 189390545 JWUBCOTWXHQBQR-VIFPVBQESA-N 305.300 2.024 30 40 DEEB CC[C@]1(C)CN(C(=O)NCc2cc(C#N)ccc2F)CCO1 188154072 POSCJSICJKOTCM-MRXNPFEDSA-N 305.353 2.408 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)COC 225653436 TXKSIKKGENTXOR-BFHYXJOUSA-N 313.806 2.397 30 40 DEEB C=CCNS(=O)(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2CC 96183072 AIDMLNMECOLGQP-UHFFFAOYSA-N 322.430 2.185 30 40 DEEB CCCCC[C@@H](C)NC(=O)CSc1nc(N)cc(N)c1C#N 32776247 ZULFIMXBKOLOQL-SNVBAGLBSA-N 321.450 2.295 30 40 DEEB CCC(=O)O[C@@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O 365724 LFKACUPODJLASZ-JTQLQIEISA-N 303.701 2.404 30 40 DEEB C#CCNC(=O)CCc1ccc(OCC(F)(F)F)c(OC)c1 58181432 YAWBARIVEOOXFN-UHFFFAOYSA-N 315.291 2.318 30 40 DEEB C=CCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 102762588 INSOAVSRGQXGRZ-MGPQQGTHSA-N 302.761 2.455 30 40 DEEB Cc1cnn(CCCCCSc2ncc(C#N)c(N)n2)c1 71893928 YDTJWAPXEAIAQX-UHFFFAOYSA-N 302.407 2.398 30 40 DEEB Cc1nnc(N2CCc3c(nc(C4CC4)n3C)C2)c(C#N)c1C 84057866 YZMQGRKIHHGRTO-UHFFFAOYSA-N 308.389 2.139 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(O)cc2)C1=O 409133811 SFYGGCRDZHWILY-RVDMUPIBSA-N 309.325 2.262 30 40 DEEB Cc1ccc(C)c(CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N)c1 225754540 POKUAARTFJGWSQ-AWEZNQCLSA-N 309.435 2.214 30 40 DEEB C/N=C(\NCCc1csc(C)n1)NCc1ccccc1OC 95397049 PFTLHDCBUFEPOC-UHFFFAOYSA-N 318.446 2.368 30 40 DEEB CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)cn3)CC2)nn1 1775973322 MUAHFMZFRPHVMX-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cccs2)C1 225482120 AZPHUWJMYHMKCT-NSHDSACASA-N 314.370 2.093 30 40 DEEB N#Cc1ccc(N2CCN(Cc3cncs3)CC2)c(F)c1 92596821 YSTBFARLBIQTJW-UHFFFAOYSA-N 302.378 2.476 30 40 DEEB Cc1ccc(N2CCC[C@@H](N(C)c3ccc(C#N)cn3)C2)nn1 69809282 JRVVJBLBANHALF-OAHLLOKOSA-N 308.389 2.157 30 40 DEEB N#Cc1ccc(NC(=O)C(=O)N[C@H]2CCOc3ccccc32)cc1 48763648 VZFDYIACDKWMNV-HNNXBMFYSA-N 321.336 2.137 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1 5382163 XWYHVVMKLFVEFW-MHWRWJLKSA-N 309.778 2.438 30 40 DEEB C=CCNC(=O)COC(=O)c1c[nH]nc1-c1ccc(Cl)cc1 9156159 RTEDDNJBSLMCAV-UHFFFAOYSA-N 319.748 2.189 30 40 DEEB N#Cc1ccc(N2CCN(C[C@@H]3CCCCO3)CC2)c(F)c1 69590208 LFKORCPWKGAQLM-HNNXBMFYSA-N 303.381 2.388 30 40 DEEB C/N=C(/NCCc1nccn1C(F)F)NCc1ccc(C)cc1 73606819 FPQNRCWHXCSFSF-UHFFFAOYSA-N 321.375 2.494 30 40 DEEB C#CCOC[C@@H]1CCCN(C(=O)COc2ccccc2F)C1 49031667 YNKCTSRRFDASBF-CQSZACIVSA-N 305.349 2.093 30 40 DEEB N#Cc1cccnc1OC1CCN(C(=O)c2ccccn2)CC1 96119287 AFNGPDCHWNTXLG-UHFFFAOYSA-N 308.341 2.032 30 40 DEEB CC(C)(C)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 24766922 LODRCCKGQAGLSZ-UHFFFAOYSA-N 323.418 2.142 30 40 DEEB C=C(C)COc1cccc(NC(=O)N[C@@H]2CCCCNC2=O)c1 67320650 QNFVCUIYODYMJM-OAHLLOKOSA-N 317.389 2.432 30 40 DEEB N#Cc1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)nc1 40480189 DCJHPRXZFUKZJK-UHFFFAOYSA-N 320.396 2.210 30 40 DEEB C=CCOc1ccc([C@H]2CC(=O)Nc3ncnn32)cc1OCC 6439558 PVIIRDWOFCWFHX-GFCCVEGCSA-N 314.345 2.173 30 40 DEEB COC[C@](C)(C#N)NC(=O)c1ccccc1OC(F)(F)F 97033585 OZOIBSYDYHYMKH-LBPRGKRZSA-N 302.252 2.244 30 40 DEEB COC(=O)CCN(CC(=O)Nc1sccc1C#N)CC(C)C 58299349 CIGFPEJLFPPVDS-UHFFFAOYSA-N 323.418 2.079 30 40 DEEB O=C1[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1cccc2ccccc12 102797060 SYFNHMPPJCTHLW-HQEMCGNSSA-N 318.332 2.112 30 40 DEEB N#Cc1cccc(NC(=O)Cn2cc(Br)cn2)c1 37995893 GOHNBXTXGIYUSS-UHFFFAOYSA-N 305.135 2.156 30 40 DEEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Cl)c(Cl)c1 14143805 KKRZBORAJKQDLU-MRVPVSSYSA-N 324.171 2.334 30 40 DEEB COc1ccc(NC(=S)N/N=C/c2cccn2C)cc1OC 7813314 OEAPTHDWXMLAQB-MHWRWJLKSA-N 318.402 2.363 30 40 DEEB C[C@@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1cccn1 71820915 BICQRSJSISYGIK-HNNXBMFYSA-N 323.400 2.055 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(Br)cc1 218210940 XHHRRKXICWQSCH-SDDRHHMPSA-N 317.204 2.165 30 40 DEEB C#CCOc1ccc(NC(=O)N2CCn3cc(C)nc3C2)cc1 96007961 GBSLEJYQNQNWNP-UHFFFAOYSA-N 310.357 2.251 30 40 DEEB Cc1cnn(C[C@@H]2CN(Cc3ccc(F)cc3C#N)CCO2)c1 69436904 IYVJWUOTZKZIHL-KRWDZBQOSA-N 314.364 2.103 30 40 DEEB C=C(Br)CNC(=O)[C@@H](C)Oc1ccccc1C#N 49298797 HXMVOZIAMLRHDU-SNVBAGLBSA-N 309.163 2.350 30 40 DEEB C=CCN(CC=C)C(=O)c1ccc2c(=O)n(C)c(S)nc2c1 102903485 UXLGGJQYVHITMF-UHFFFAOYSA-N 315.398 2.036 30 40 DEEB N#Cc1ccc(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)cc1 3282620 AITYFTIQWSLVOR-UHFFFAOYSA-N 319.320 2.049 30 40 DEEB C=C(Br)CNC(=O)c1cc(C)cc([N+](=O)[O-])c1N 69418941 HRRDFGDACZAENV-UHFFFAOYSA-N 314.139 2.124 30 40 DEEB C#CCOc1ccc(F)cc1NC(=O)N(C)Cc1cnccn1 96435301 ZIISLFBMYJDPRX-UHFFFAOYSA-N 314.320 2.292 30 40 DEEB N#Cc1cc(N)ccc1N1CCN(C(=O)Cc2ccccc2)CC1 70462085 XABJQVYXIDUAEE-UHFFFAOYSA-N 320.396 2.032 30 40 DEEB C#CCOc1c(I)cc(OC)cc1C#N 225289089 WVFCMBXRWNQPEG-UHFFFAOYSA-N 313.094 2.183 30 40 DEEB C=CCN(C(=O)C1=C(Cl)CCCC1)[C@H]1CCS(=O)(=O)C1 96412017 YFKZJKGKXWYRLD-NSHDSACASA-N 317.838 2.255 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccc2c(c1)OCO2 96065690 OPXNAJWEEKDBCE-ZVZYQTTQSA-N 317.385 2.350 30 40 DEEB O=[N+]([O-])c1ccc(C=Nn2c(S)nnc2C(F)(F)F)cc1 253618236 OPJYFYUOWDDIBD-UHFFFAOYSA-N 317.252 2.376 30 40 DEEB Cc1nc(N/N=C/c2cccc(F)c2)cc(N2CCOCC2)n1 5003251 RQAPLMHASVVSSW-WOJGMQOQSA-N 315.352 2.207 30 40 DEEB CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C)cc2)N(CC)C1=O 18045972 BBJCMPPRHXMQMT-VDMFXUGISA-N 319.430 2.473 30 40 DEEB COc1ccccc1/N=C1\c2ccccc2O[C@@H](O)[C@H]1[N+](=O)[O-] 103955239 CVJLWTZGTVFBLE-RMPHFESASA-N 314.297 2.172 30 40 DEEB C[C@H]1CN(C(C)(C)CNC(=O)c2cccc(C#N)c2)C[C@@H](C)O1 21049524 KVUBJSVBQVXDBC-OKILXGFUSA-N 315.417 2.176 30 40 DEEB O=C(C#Cc1ccccc1)N1CCN(C(=O)CC2CCCC2)CC1 78986010 CWOBSGFOJZGIRI-UHFFFAOYSA-N 324.424 2.289 30 40 DEEB C=CCNC(=O)CCCc1nc(-c2ccc(OC)cc2)no1 4433296 RINHUYWUEUCNNW-UHFFFAOYSA-N 301.346 2.370 30 40 DEEB COCCn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1 4966561 WEJYQNKZLSMHTL-UHFFFAOYSA-N 319.346 2.115 30 40 DEEB Cc1nn(Cc2coc(-c3cccs3)n2)c(=O)c(C#N)c1C 24962898 COUBOJQUCQOHRU-UHFFFAOYSA-N 312.354 2.497 30 40 DEEB Cc1cc(C)n(-c2nncn2/N=C\c2c[nH]c3ccccc23)n1 55150221 ZUQIXUBTFSLNBX-OCKHKDLRSA-N 305.345 2.444 30 40 DEEB N#Cc1cccc(CNC(=O)NC2CCN(CC(F)F)CC2)c1 57993294 NLSNZGLNKSVMFJ-UHFFFAOYSA-N 322.359 2.087 30 40 DEEB COCCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1C 69842017 MHQMZWVITRVSTI-UHFFFAOYSA-N 316.810 2.199 30 40 DEEB Cc1nn(C)c(C)c1[C@H]1COCCN1Cc1cccc(C#N)c1 95459162 MYWJQFOHFZOLBG-QGZVFWFLSA-N 310.401 2.482 30 40 DEEB COc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1 5895868 SHNSSHDXENTKFD-FOWTUZBSSA-N 304.371 2.398 30 40 DEEB Oc1ccccc1/C=N\N1CCN(/N=C/c2ccccc2O)CC1 17422488 FPVMZPHZIIERDP-LRVMPXQBSA-N 324.384 2.083 30 40 DEEB Cc1nc2ccccc2c(=O)n1N1C[C@@]1(C)C#Cc1ccccc1 4363083 GBCBBQMCQSWBNB-PSDZMVHGSA-N 315.376 2.467 30 40 DEEB O=C1[C@@H](/C=N/OCc2ccc(F)cc2)CCN1c1ncccn1 5380371 HHTMPNJOMVCUJI-RNDVCUHJSA-N 314.320 2.171 30 40 DEEB COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2O)cc1 5529210 KIUIGQWCDAFVIS-LICLKQGHSA-N 310.313 2.088 30 40 DEEB C=CCn1c(=S)[nH]c2cc(C(=O)NC3CC3)ccc2c1=O 17122367 HRFVJPGISIEAIU-UHFFFAOYSA-N 301.371 2.137 30 40 DEEB CCOc1ccc(C#N)cc1NC(=O)NCCc1nc(C)no1 69669368 SFRWWIATTLGRIA-UHFFFAOYSA-N 315.333 2.013 30 40 DEEB C[C@@H](NCC(=O)Nc1cc(Cl)ccc1C#N)[C@H]1CCCO1 97111644 KXDAWXQWQSCSAI-QMTHXVAHSA-N 307.781 2.307 30 40 DEEB C=CCn1c(C)cc(C(=O)CN2C(=O)CC(C)(C)C2=O)c1C 95957820 SNKKDTNMPQNFJB-UHFFFAOYSA-N 302.374 2.259 30 40 DEEB COC(=O)CCN(Cc1ccc(C#N)cc1F)C[C@H]1CCCO1 79354504 JPKKESKRTXOJEE-OAHLLOKOSA-N 320.364 2.241 30 40 DEEB CN(CCOc1cccc(C#N)c1)C(=O)[C@@H](O)c1ccccc1 73557577 PQFHDLXJJRAQSV-KRWDZBQOSA-N 310.353 2.129 30 40 DEEB N#Cc1ccc(C(=O)N2CCCc3c2cccc3[N+](=O)[O-])nc1 95436691 NTBVPMAVSULYCP-UHFFFAOYSA-N 308.297 2.454 30 40 DEEB CC(C)N1CC[C@@H](N[C@@H](C)c2ccc(OCC#N)cc2)C1=O 95406475 AOGKSPGLWQIGSB-XJKSGUPXSA-N 301.390 2.249 30 40 DEEB CN(C)c1cc(CNC(=O)NCC2CCC(C#N)CC2)ccn1 252492145 MEEGTGUFCZAYDT-UHFFFAOYSA-N 315.421 2.277 30 40 DEEB N#Cc1ccc(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)c(F)c1 69874532 QTEGASXLJJAYMV-UHFFFAOYSA-N 313.288 2.464 30 40 DEEB O=[N+]([O-])c1ccc(/C=C\C(CCN2CCOCC2)=N/O)cc1 17175769 NIKBMIRIFUMZFU-INDQBFBHSA-N 305.334 2.161 30 40 DEEB CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)Nc2ccccc2)n1 156232575 IMCLGGBSWOUXPS-UHFFFAOYSA-N 311.345 2.087 30 40 DEEB C=CCNC(=O)N[C@@H](C)c1ccc2c(c1)O[C@@H](CC)C(=O)N2 78953563 GPAPHNZPHPRPRH-GWCFXTLKSA-N 303.362 2.342 30 40 DEEB C=C(C)CN(CC)C[C@H](O)COCc1ccc(OC)c(OC)c1 9377467 GIBIEFXULDDALN-INIZCTEOSA-N 323.433 2.479 30 40 DEEB Cn1c(=O)n(CN(CCC#N)Cc2cccnc2)c2ccccc21 44894844 MOPOHXLEMNDPTC-UHFFFAOYSA-N 321.384 2.108 30 40 DEEB COc1cc(C#N)ccc1OCC(=O)Nc1cccc(C#N)c1 3374777 OVXRYGLENPJQNZ-UHFFFAOYSA-N 307.309 2.456 30 40 DEEB C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N1CCOCC1 6457932 AUKNXCJQHWCWIP-UHFFFAOYSA-N 320.389 2.144 30 40 DEEB Cc1nc(Nc2nc(C)c3cccc(C)c3n2)[nH]c(=O)c1CC#N 20673254 UBIWSERJDLTXNN-UHFFFAOYSA-N 320.356 2.448 30 40 DEEB Cn1nc(Br)c2c(N[C@H]3CCC[C@@H]3C#N)ncnc21 72312144 JOPACJMRMIPNCG-SFYZADRCSA-N 321.182 2.230 30 40 DEEB CCO[C@H]1C[C@@H](NS(=O)(=O)CCCC#N)C12CCCCC2 98018593 KFJUNTLGSMTEMD-KGLIPLIRSA-N 314.451 2.337 30 40 DEEB ON=Cc1cc(Br)c(I)o1 408949822 CKGXPIMJALMQMX-UHFFFAOYSA-N 315.892 2.455 30 40 DEEB C/C(=N\c1ccc(C(C)C)cc1)c1c(O)n(C)c(=O)n(C)c1=O 101161143 CVIDBHRKKYFFPG-WOJGMQOQSA-N 315.373 2.054 30 40 DEEB C#Cc1cccc(NC(=O)C[C@H](NC(N)=O)c2cccs2)c1 43738704 LQXIVUBOAZUYAO-ZDUSSCGKSA-N 313.382 2.468 30 40 DEEB CCC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 16806001 PXMAKRLORQIXPX-UHFFFAOYSA-N 323.418 2.286 30 40 DEEB CCOc1cc(/C=N/Nc2nn[nH]n2)cc(Cl)c1OCC 6350953 LMTFPJQQEWHIKV-VGOFMYFVSA-N 310.745 2.097 30 40 DEEB C=CCCO[C@H](C)C(=O)OC[C@H]1CCCN1c1ccc(C)nn1 78876003 LYOZGSXOBQHEQH-HUUCEWRRSA-N 319.405 2.278 30 40 DEEB N#CCC(=O)N1N=C(C2CCCCC2)C[C@@]1(O)C(F)(F)F 6674592 IFSFEQRXEZSDRQ-GFCCVEGCSA-N 303.284 2.320 30 40 DEEB CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 6655190 JEWMBHNSNPYLBO-SNVBAGLBSA-N 311.794 2.276 30 40 DEEB C=CCNC(=O)CN1CCO[C@H](c2ccc(F)c(Cl)c2)C1 66845374 MJHDHTJZTLVZTG-AWEZNQCLSA-N 312.772 2.155 30 40 DEEB CC(C)CN1C[C@@H](C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)CC1=O 84544227 BCWQZHOXXAAVPM-QWHCGFSZSA-N 324.384 2.244 30 40 DEEB C[C@@H]1CN(C[C@H](O)COc2cccc(Cl)c2C#N)C[C@@H](C)O1 95974941 MEOMGCSOTHHKJU-UPJWGTAASA-N 324.808 2.061 30 40 DEEB C=CCN/C(=N\[C@H](C)c1ccccc1)NCCC(=O)NCCC 75583147 QBJLXRHKVHWWMH-OAHLLOKOSA-N 316.449 2.385 30 40 DEEB CN(Cc1ccncc1)C(=O)NCCOc1ccc(C#N)cc1 74736601 MGRUDNCQGDBYNY-UHFFFAOYSA-N 310.357 2.174 30 40 DEEB N#C[C@@H](NC(=O)c1ccccc1-n1ccnn1)c1ccccc1F 97085808 KHQFHLNJCJLJQW-OAHLLOKOSA-N 321.315 2.401 30 40 DEEB C#CCOc1ccc(C(=S)N2CCOCC2)cc1OCC 6595599 QQNKBBRYYCKBAA-UHFFFAOYSA-N 305.399 2.105 30 40 DEEB Cc1csc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)n1 29585736 BUQSZQBPJVTJMW-UHFFFAOYSA-N 314.418 2.057 30 40 DEEB C[C@@H](OCC1CC1)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 64666499 HDQSCDSFPKEJQQ-SNVBAGLBSA-N 308.359 2.019 30 40 DEEB COc1ccc(N/C(S)=N\CCCN2CCOCC2)cc1 13686495 UDLZWVQGPLAEOM-UHFFFAOYSA-N 309.435 2.115 30 40 DEEB C=C(Br)CN1CCCN(C(=O)C(C)(C)C)CC1 67229866 PWWQOZYWKRRIMT-UHFFFAOYSA-N 303.244 2.475 30 40 DEEB CC(C)=CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 69846915 RWPILFGRSSJRQH-AWEZNQCLSA-N 315.398 2.364 30 40 DEEB C=C(C)CS(=O)(=O)c1cccc(S(=O)(=O)CC(=C)C)c1 255190605 YHMOANLSIGZMAZ-UHFFFAOYSA-N 314.428 2.386 30 40 DEEB N#CCNC(=O)CN[C@@H](c1cccc(Cl)c1)c1ccccn1 79111159 RUTCHJFEYNEXHP-INIZCTEOSA-N 314.776 2.054 30 40 DEEB C=C(C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)c1cccs1 5601295 MHQFZGGOVJBXQV-QGZVFWFLSA-N 319.426 2.153 30 40 DEEB N#C[C@H]1COCCN1C(=O)Cc1c[nH]c2ccc(Cl)cc12 78997512 PYHQBKMDIYWEFM-LBPRGKRZSA-N 303.749 2.115 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(N)/N=C(\O)c2ccccc2)cc1 3151650 ZKVYKBWCSNUYEU-UHFFFAOYSA-N 317.370 2.003 30 40 DEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)Cc1cccs1)CCO2 107775491 SYLGOBBSIKRYTR-IIAWOOMASA-N 307.415 2.252 30 40 DEEB N#Cc1ccc(CN2CCC(c3ccnn3CCO)CC2)cc1 58308583 SILXUJPXXQPTLU-UHFFFAOYSA-N 310.401 2.127 30 40 DEEB CCO[C@@H]1C[C@H](N/C(=N\C)NCc2nc(C)no2)C1(CC)CC 95437060 MILCQHDEYMBQOC-QWHCGFSZSA-N 323.441 2.027 30 40 DEEB C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cccs1 4439776 RPRHQQXCYDTQAS-UHFFFAOYSA-N 322.411 2.465 30 40 DEEB C[C@H](OC(=O)CS(=O)(=O)C(C)(C)C)c1ccc(C#N)cc1 95453766 KSZGJAXESGNERW-NSHDSACASA-N 309.387 2.376 30 40 DEEB C=CCNC(=O)NC(=O)CSCc1cc(F)ccc1OC 71862855 OIGHSVWYPWGPHJ-UHFFFAOYSA-N 312.366 2.079 30 40 DEEB C#CCNC(=O)N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1 72285279 HAJXCUHWEGLIDT-UHFFFAOYSA-N 324.302 2.341 30 40 DEEB C=C(C)CSCC(=O)Nc1cc(-n2nnnc2C)ccc1F 89740992 SBKBXLTZYNRIQU-UHFFFAOYSA-N 321.381 2.358 30 40 DEEB COC1(C(F)(F)F)CCN(c2nc(C)cc(C#N)n2)CC1 516960170 WEXNATOEKGZLSV-UHFFFAOYSA-N 300.284 2.204 30 40 DEEB CN(C)[C@@H]1CS(=O)(=O)OC2=C1CCSc1ccccc12 31795687 RWOPCQQOEIINQW-GFCCVEGCSA-N 311.428 2.184 30 40 DEEB CCN(C[C@H](C)C#N)S(=O)(=O)c1ccc(OC)c(F)c1C 96501584 QXSXIECNHHGOAR-SNVBAGLBSA-N 314.382 2.313 30 40 DEEB Cc1cc(N2CCN(c3oc(C4CC4)nc3C#N)CC2)nc(C)n1 32827766 XAKPQOLNORXUJO-UHFFFAOYSA-N 324.388 2.157 30 40 DEEB Cc1ccc(C)c(S(=O)(=O)/N=C(\O)CCc2cnn(C)c2)c1 54801305 REBDVDFELKNWTR-UHFFFAOYSA-N 321.402 2.315 30 40 DEEB N#Cc1ccc(N2CCC(NC(=O)c3cccs3)CC2)nc1 57149655 USTHOLGEMLDXJQ-UHFFFAOYSA-N 312.398 2.414 30 40 DEEB C[C@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N 115004892 CDJPHTNUARAVMH-SECBINFHSA-N 300.749 2.201 30 40 DEEB COc1ccc(/C=C\C(=O)C(CN(C)C)CN(C)C)cc1OC 17139649 WPVFLUXMRUARBD-CLFYSBASSA-N 320.433 2.026 30 40 DEEB C#CCn1/c(=N\C(=O)c2ccnn2C)sc2c(C)cc(C)cc21 101069568 HNWKSRJJKMHNDW-HTXNQAPBSA-N 324.409 2.427 30 40 DEEB N#C[C@@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCSCC1 101087064 QMNDVUBSSMFEJI-ZRFDWSJLSA-N 318.373 2.123 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(Sc2ccccn2)cc1 102763976 FLUJHUYJAOLHOW-ZDUSSCGKSA-N 311.366 2.301 30 40 DEEB C=CC/N=C(\N)NC[C@@H](c1ccc(OC)cc1)N1CCCCC1 58162939 NFKZOGUSXPILJC-KRWDZBQOSA-N 316.449 2.313 30 40 DEEB O=C(O)c1ccccc1/C=N/n1c(S)nnc1C(F)(F)F 6132884 MIYIRGYGJVVREI-PJQLUOCWSA-N 316.264 2.166 30 40 DEEB Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)N(CCC#N)C1CC1 69707819 GTQCSMNOFAKREA-UHFFFAOYSA-N 324.450 2.322 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2ccnc2)C1 69895692 ITRWACUUEKJHSK-GDBMZVCRSA-N 324.384 2.386 30 40 DEEB Cn1cnc2cc(C(=O)OCCNc3ncccc3C#N)ccc21 97039072 DMAOHMZBMXLFCM-UHFFFAOYSA-N 321.340 2.109 30 40 DEEB N#CC1(NC(=O)[C@@H]2CC(=O)N(C3CCCCCC3)C2)CCC1 95389672 LVQCIOHQBCEROV-CYBMUJFWSA-N 303.406 2.120 30 40 DEEB N#Cc1ccc(CN2CCC(C(=O)NC3CC3)CC2)c(F)c1 55913702 CATLKNPYLVLUIO-UHFFFAOYSA-N 301.365 2.188 30 40 DEEB C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N1Cc1cccs1 72239761 HCCWJVLZLXOROH-CQSZACIVSA-N 304.415 2.440 30 40 DEEB C=CCN1CC2(CCN(Cc3ccc(C)s3)CC2)OCC1=O 96201367 OISDATXHKOUOFD-UHFFFAOYSA-N 320.458 2.436 30 40 DEEB C=CCCC(=O)N[C@H](C)CN1CCN(c2ccccc2)CC1 72295388 DIJJMJAUVCGBOE-MRXNPFEDSA-N 301.434 2.280 30 40 DEEB CN(C)C(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1 15294462 ANECCIUSCPEMHV-UHFFFAOYSA-N 322.368 2.311 30 40 DEEB Cc1ccc(NC(=O)CO/N=C(\N)c2cccs2)cc1F 50513044 IFNRLRDIANDOJL-UHFFFAOYSA-N 307.350 2.471 30 40 DEEB C/C(CC(C)C)=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 5020064 GYMROSFEACVKDZ-NTEUORMPSA-N 314.367 2.076 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nncn1-c1ccccc1F 7189561 IHINOJVQBVUMML-JTQLQIEISA-N 306.366 2.189 30 40 DEEB N#CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9183136 YHLXFQRSGFVWQE-LBPRGKRZSA-N 306.749 2.259 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C/[C@@H](C)c2cccnc2)cc1 17060763 JYKBXFMHURXUIZ-VGSSETLESA-N 303.387 2.458 30 40 DEEB O/C(=N\c1nc(-c2ccccn2)n[nH]1)[C@H]1Cc2ccccc2O1 58369700 UYSRKFDYCARWLP-CYBMUJFWSA-N 307.313 2.458 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H](n2cccn2)C1 65625637 XCANJDQYWQTXSJ-GOEBONIOSA-N 324.384 2.386 30 40 DEEB C[C@@H](O/N=C(/N)Cc1ccccc1)C(=O)N1CCc2ccccc21 79862363 QQASCAPOCMBWSF-CQSZACIVSA-N 323.396 2.496 30 40 DEEB C[C@]1(CNC(=O)NCc2cccc(C#N)c2)CCCC[C@H]1O 89919315 CFLLEAQJDCKDHG-NVXWUHKLSA-N 301.390 2.299 30 40 DEEB CC(C)(C#N)c1nc(-c2cccc(CN3CCOCC3)c2)no1 96449317 GTAJLRDEZIHJIH-UHFFFAOYSA-N 312.373 2.370 30 40 DEEB N#Cc1ccc(Cn2cnc([N+](=O)[O-])c2)c(Br)c1 97046740 MPLJFYMHTBLPAZ-UHFFFAOYSA-N 307.107 2.474 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)CCc1nc(C)c(-c2ccccc2)o1 102762956 WSQGHOIQFJLNAC-CYBMUJFWSA-N 311.341 2.038 30 40 DEEB CC[C@]1(C)Cc2c(C#N)c(S)nc(N3CCOCC3)c2CO1 266624 MVCDGXXUIVDPJP-MRXNPFEDSA-N 319.430 2.320 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H](CO)Cc1ccco1 12797002 COEKDXYPRAJOAT-NSHDSACASA-N 301.302 2.323 30 40 DEEB N#Cc1cccc(NC(=O)CCn2cnc3sccc3c2=O)c1 11459740 CYFCPDRHNLMGJN-UHFFFAOYSA-N 324.365 2.358 30 40 DEEB Cn1c(C2=C(N)N(c3cccc(F)c3)CC2=O)nc2ccccc21 5214017 FZSLJECKHKFCLA-UHFFFAOYSA-N 322.343 2.429 30 40 DEEB CCc1c(C)sc(NC(=O)[C@H]2CC(=O)N(CC)C2)c1C#N 68677537 OWLBOESXOIWFTA-JTQLQIEISA-N 305.403 2.298 30 40 DEEB C#CCOc1c(I)cc(F)cc1C#N 225286137 DZAMGEQDFWRKGA-UHFFFAOYSA-N 301.058 2.314 30 40 DEEB CC(C)c1n[nH]c(=S)n1CCNC(=O)C1(C#N)CCCC1 80448104 XBEDKRDNOWFNDX-UHFFFAOYSA-N 307.423 2.264 30 40 DEEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cn1cnc2ccccc2c1=O 620317362 NLJRLVLAXPSHIQ-OKILXGFUSA-N 309.369 2.106 30 40 DEEB O=C(/C=C(\O)c1ccccc1)C[C@]1(O)C(=O)Nc2ccccc21 15082443 MHAAUNPAGNNOIK-CFINBHSISA-N 309.321 2.385 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1F 62228 XCJJPZWYQUMZQC-CYBMUJFWSA-N 317.316 2.290 30 40 DEEB CC1(C)[C@H]2CN(C(=O)NCCOc3ccc(CC#N)cc3)C[C@@H]21 101365122 BALCHBDMRJXBQO-HOTGVXAUSA-N 313.401 2.429 30 40 DEEB N#CCOc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1 102633107 FYGFNOGUPOXTPG-GVARAGBVSA-N 312.325 2.050 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)OCC#Cc2ccccc2)cc1 47896035 AMKAZFRGXNHBTJ-UHFFFAOYSA-N 314.362 2.299 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1ccc(OC2CCCCC2)cc1 102748994 KJHLFZPKOMZYPL-OAHLLOKOSA-N 300.358 2.467 30 40 DEEB COc1ccc(N(C)CC(=O)N[C@](C)(C#N)C(C)C)cc1OC 58224922 AOXOSVHZQWJBEM-QGZVFWFLSA-N 319.405 2.194 30 40 DEEB CC(C)(C)c1noc(COC(=O)COc2ccccc2C#N)n1 58407788 KFZHJGBYXBIZOL-UHFFFAOYSA-N 315.329 2.361 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCCCCC)C1=O 6187044 NYKJWVGDCHPPDT-OUKQBFOZSA-N 307.394 2.085 30 40 DEEB CNC(=S)N/N=C\c1ccc(-c2cc(C(=O)O)ccc2C)o1 4680458 LUVYEMGKEDEFHU-IUXPMGMMSA-N 317.370 2.381 30 40 DEEB Cn1nc(C/C(O)=N/c2ccccc2O)c2ccccc2c1=O 9366141 CUXMXOSLUZJWSE-UHFFFAOYSA-N 309.325 2.470 30 40 DEEB Sc1nnc(-c2n[nH]c3c2CCC3)n1/N=C/c1cccs1 5626279 ZUGPTUASALPUKF-VGOFMYFVSA-N 316.415 2.389 30 40 DEEB N#Cc1ccc(COC(=O)c2cccnc2N2CCOCC2)cc1 82068179 BOWUINCCCUOZKV-UHFFFAOYSA-N 323.352 2.147 30 40 DEEB N#Cc1cc(F)ccc1N1CCCN(C2CCOCC2)CC1 84344011 DAGOKOJCCKFVJU-UHFFFAOYSA-N 303.381 2.388 30 40 DEEB COc1ccc(N(CC(=O)NCC#N)Cc2ccco2)cc1F 72292486 FLHAQBGXMJDQAX-UHFFFAOYSA-N 317.320 2.074 30 40 DEEB CC[C@@H](C#N)S(=O)(=O)NC(C)(C)Cc1cccc(OC)c1 89941826 NEVVRSBULYNSAR-AWEZNQCLSA-N 310.419 2.238 30 40 DEEB C#CCN1C(=O)S/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O 409048515 OYZSUAMUFYLEOF-XYOKQWHBSA-N 319.338 2.079 30 40 DEEB C=CCN1CCC2(CCN(C(=O)c3cccs3)CC2)C1=O 96046832 YYUIZDOIBJERGQ-UHFFFAOYSA-N 304.415 2.389 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]1S(C)(=O)=O 242575033 NPJOAFDOJFGHMT-BFHYXJOUSA-N 313.806 2.397 30 40 DEEB CCOC(=O)C(C)(C)NC(=O)CSCc1ccc(C#N)cc1 66528965 UGJKSHWRBKXVHV-UHFFFAOYSA-N 320.414 2.249 30 40 DEEB Cc1cccc(N2C[C@H](C(=O)NC3(C#N)CCC3)CC2=O)c1C 60193505 OCIALJQHSSYETQ-CQSZACIVSA-N 311.385 2.219 30 40 DEEB NC(=S)N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 13233900 UQOVNDMEHKOTLX-VIZOYTHASA-N 317.399 2.474 30 40 DEEB N#CCOc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 18895583 LQEIUUMKTOMLNS-UHFFFAOYSA-N 313.338 2.261 30 40 DEEB CC/N=C1/S/C(=C/C(=O)Nc2ccccc2)C(=O)N1CC 4704100 JVCBCZBJMZKQBG-PXRZZDHNSA-N 303.387 2.480 30 40 DEEB CCOCCO[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(C)s1 69896057 IMVXWWHBNKQFBE-JTQLQIEISA-N 321.420 2.143 30 40 DEEB C#CCN1CCC(C(=O)OCC(=O)c2cc(C)sc2C)CC1 72290035 HVWOKYRTTCGASJ-UHFFFAOYSA-N 319.426 2.436 30 40 DEEB N#Cc1ccccc1OCCN1CCN(c2ccncc2)CC1 89809549 RQTGWQJUPPYKRI-UHFFFAOYSA-N 308.385 2.154 30 40 DEEB CCCN(CC#N)Cc1noc([C@@H]2COc3ccccc3O2)n1 75613217 RUDRJBITNIAPGK-AWEZNQCLSA-N 314.345 2.318 30 40 DEEB Cc1csc([C@H](C#N)C(=O)CN(C)C(=O)OC(C)(C)C)n1 78665029 BIFCPUHDCWIDCA-SNVBAGLBSA-N 309.391 2.495 30 40 DEEB C=CCn1nnnc1SCc1nc2cc([N+](=O)[O-])ccc2o1 96459444 ZONVUZOIBKUDOG-UHFFFAOYSA-N 318.318 2.201 30 40 DEEB COc1cc(C)cc2c1OCC[C@H]2NC(=O)c1cc(C#N)c[nH]1 96449532 CSHHIOSGRIPYFD-CYBMUJFWSA-N 311.341 2.457 30 40 DEEB COc1ccc(/C=N\n2c(S)nnc2C(F)(F)F)cc1 565093 YLVKBAQHVPJRIE-UUASQNMZSA-N 302.281 2.476 30 40 DEEB C[C@H]1CN(CC(=O)Nc2cc(Cl)ccc2C#N)C[C@@H](C)O1 14083059 MUAVKHVFZJOTOZ-PHIMTYICSA-N 307.781 2.259 30 40 DEEB CCCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258623 TVHMHFMKDKXJFJ-CQSZACIVSA-N 303.362 2.120 30 40 DEEB CN(C)CCCOC1CCN(C(=O)C2(C#N)CCCCC2)CC1 79013533 OQEVKLGDTNSCRQ-UHFFFAOYSA-N 321.465 2.420 30 40 DEEB COc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCCC2)cc1OC 103502454 VUSUAGCPXWRALD-CYBMUJFWSA-N 316.357 2.039 30 40 DEEB C=CCNC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1 56781033 NDHNJDQUJCAIIQ-NSHDSACASA-N 322.796 2.281 30 40 DEEB N#Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1[N+](=O)[O-] 97145353 KOOMHZJBLDBOKX-UHFFFAOYSA-N 315.251 2.360 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1 3314111 JEZLSGGWCJUPRD-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB CCNc1nc(NCC)nc(N/N=C/c2ccc(F)cc2)n1 4193008 KPPZBQXFTJZSMU-GIJQJNRQSA-N 303.345 2.320 30 40 DEEB C[C@](C#N)(NC(=O)CNc1ccc2c(c1)C(=O)CCC2)C1CC1 96455519 RTHFFKKDERFLGC-GOSISDBHSA-N 311.385 2.426 30 40 DEEB C[C@@]1(C#Cc2ccccc2)CN1N1C(=O)c2ccccc2C1=O 408822319 LDIKTNQFUJQRBM-FIWHBWSRSA-N 302.333 2.324 30 40 DEEB CC1(C)CC(NC(=O)CNc2ccc(C#N)cc2)CC(C)(C)N1 64722598 KMTBLDORIWWKFH-UHFFFAOYSA-N 314.433 2.396 30 40 DEEB N#Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(n2nccn2)C3)cc1 245130905 VDUHSRAOSAHLTP-GJZGRUSLSA-N 307.357 2.158 30 40 DEEB Cc1ccccc1CC(=O)N1CCN(c2cccnc2C#N)CC1 589570117 IEIMYTXVYKQTPA-UHFFFAOYSA-N 320.396 2.153 30 40 DEEB CCOc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1OCC 17014835 CBENQDZVPFFLNL-LICLKQGHSA-N 316.361 2.322 30 40 DEEB C/C(=N\Nc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 5184047 UUVGBPKCJULNMJ-NYYWCZLTSA-N 302.630 2.029 30 40 DEEB CC(C)=N/N=C1/S[C@@H](CC(=O)O)C(=O)N1c1ccccc1 4866059 RFEWYUJUOSMNQL-QPQCVSCISA-N 305.359 2.362 30 40 DEEB NC(=S)NN=Cc1cccc(OCCOc2ccccc2)c1 6241373 GZBAQBXSRWAXHL-UHFFFAOYSA-N 315.398 2.312 30 40 DEEB Cc1noc([C@@H](C)N2CCN(Cc3ccc(C#N)cc3)CC2)n1 42652000 CRHZHGVEZIBLME-CYBMUJFWSA-N 311.389 2.129 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)CCc1nc(C)c(-c2ccccc2)o1 102762958 WSQGHOIQFJLNAC-ZDUSSCGKSA-N 311.341 2.038 30 40 DEEB N#Cc1ccc(CN2CCN(c3nccs3)CC2)c(F)c1 21815065 ZEYGJUTZMVAOOG-UHFFFAOYSA-N 302.378 2.476 30 40 DEEB N#Cc1cnn(-c2ccc(C(=O)NCc3ccsc3)cc2)c1N 66240566 DMWPINXUUZKVFT-UHFFFAOYSA-N 323.381 2.318 30 40 DEEB CCn1cnnc1C1CCN(C(=O)c2ccc(C#N)cc2)CC1 68487887 CPKYBHYLDPKSRY-UHFFFAOYSA-N 309.373 2.189 30 40 DEEB N#Cc1cc(F)c(N[C@H]2CC(=O)N(CC(F)(F)F)C2)c(F)c1 96413762 ZJPWQGAQMWLIMR-QMMMGPOBSA-N 319.233 2.412 30 40 DEEB C=CC/N=C(/NCCCOC)NCCCc1nc(C)cs1 75583322 GDRDLHVDLHHIOT-UHFFFAOYSA-N 310.467 2.142 30 40 DEEB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)COC)cc1 225655220 HVILDALECARAIC-XHSDSOJGSA-N 307.415 2.306 30 40 DEEB N#Cc1ccc(F)c(CN2CCNC(=O)[C@@H]2c2cccs2)c1 96443527 PJKDCGAISVPAGO-HNNXBMFYSA-N 315.373 2.432 30 40 DEEB C/N=C(/NCCOc1cccc(F)c1)NCCc1ccccn1 73407779 JKCZXCWSLNCTEU-UHFFFAOYSA-N 316.380 2.007 30 40 DEEB Cc1cc(C)c(S(=O)(=O)ON=C2C=CC(=O)C=C2)cc1C 5555496 MXRDLBPODXRRSQ-UHFFFAOYSA-N 305.355 2.368 30 40 DEEB N#Cc1ccnc(N2CCN(C(=O)c3ccc(Cl)o3)CC2)c1 30939163 WITJBCIECMTMDQ-UHFFFAOYSA-N 316.748 2.162 30 40 DEEB CC1(C)CC(=O)C(=CN[C@H](Cc2ccccc2)C(=O)O)C(=O)C1 487484 YZPUGJVDDOEDHV-CQSZACIVSA-N 315.369 2.114 30 40 DEEB biogenic CCCCCn1cc(C/N=C(/N)N2CCSCC2)c(C)n1 97032416 WPOBKIWFUWWYQJ-UHFFFAOYSA-N 309.483 2.245 30 40 DEEB Cc1ccc(N2CCC[C@H](N(C)C[C@H](C#N)CCC#N)C2)nn1 72253904 IPGFARAGHVNUCF-HOTGVXAUSA-N 312.421 2.129 30 40 DEEB CCn1c(Nc2ccc(C#N)cc2)nc2c(C)nn(C)c2c1=O 32651703 VENVCNYAGIVHAJ-UHFFFAOYSA-N 308.345 2.074 30 40 DEEB CSCC[C@H](C)N(C)S(=O)(=O)Cc1cccc(C#N)c1 76314031 SNODJKGCSARNGA-LBPRGKRZSA-N 312.460 2.461 30 40 DEEB C=C(C)CN(C)C(=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 188729948 ZUTWJJKVIWLQHO-NWDGAFQWSA-N 300.374 2.368 30 40 DEEB N#Cc1nc(CF)oc1N1CCN(c2ccc(F)cc2)CC1 35681912 HWSISNBDGVILRC-UHFFFAOYSA-N 304.300 2.481 30 40 DEEB Cc1nn(-c2ccccc2)c(C)c1CC(=O)n1ncc(C#N)c1N 95449140 UFXRECVBIOBGGM-UHFFFAOYSA-N 320.356 2.022 30 40 DEEB CCO[C@H]1C[C@H](N(C)CC(=O)N(C)CCC#N)C12CCCC2 96419744 METGOMVMJZDURX-GJZGRUSLSA-N 307.438 2.028 30 40 DEEB CC1(C)OB(c2ccc3nnc(C(F)(F)F)n3c2)OC1(C)C 258818833 CRZAWVYFLDYJSB-UHFFFAOYSA-N 313.088 2.047 30 40 DEEB N#C[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 252516898 XQDTZJRELDUSEJ-ZACQAIPSSA-N 311.362 2.335 30 40 DEEB Cc1cnc(N(C)[C@H]2CCCN(c3ncccc3C#N)C2)nc1 1889083331 XDKXDMHBNLGSJM-HNNXBMFYSA-N 308.389 2.157 30 40 DEEB Cc1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)on1 23451086 OISKMPXMIDFEML-UHFFFAOYSA-N 324.384 2.203 30 40 DEEB N#Cc1cccc(CNCc2ccc(Cn3cncn3)cc2)c1 30633924 AVDIBPHHVWHNQW-UHFFFAOYSA-N 303.369 2.488 30 40 DEEB COC(=O)CO/N=C\c1c(C)nn(-c2ccccc2)c1Cl 6921058 QPCRVWRNGXLDSY-PXNMLYILSA-N 307.737 2.358 30 40 DEEB Cc1cc(C)cc([C@@H](O)CNC(=O)NCC2(CC#N)CC2)c1 225760719 VNDXKHGPEAOBHQ-HNNXBMFYSA-N 301.390 2.330 30 40 DEEB COc1ccc2c(c1)CCN(C(O)=Nc1cnns1)CC2 330271823 WOWWLSNDVQWIMY-UHFFFAOYSA-N 304.375 2.193 30 40 DEEB COC[C@@H](C)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl 96500084 CLGMLOOPPVPTKX-JTQLQIEISA-N 316.810 2.115 30 40 DEEB C#CCN1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@@H]1C 20677074 YQHKTBCGKFOUQO-IHRRRGAJSA-N 303.339 2.305 30 40 DEEB N#C[C@H]1COCCN1C(=O)CCc1ccc(Br)cc1 79014309 XNRAMYNZUQUDST-ZDUSSCGKSA-N 323.190 2.133 30 40 DEEB CC(=O)C1=C(c2ccc(C)cc2)N(C(C)=O)n2cnnc2S1 4518216 NTOZXDRUGKLUGO-UHFFFAOYSA-N 314.370 2.135 30 40 DEEB COc1ccccc1C(=O)NCC(=O)OCc1cccc(C#N)c1 7238245 SDTRTCZOFOHPGZ-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB C=CCn1c(C)nnc1SCc1nc2ccsc2c(=O)[nH]1 4936446 KLUKWSCFVRKOOZ-UHFFFAOYSA-N 319.415 2.363 30 40 DEEB CNC(=O)[C@H](C)CN(C)c1ccc(Br)cc1C#N 96008493 MJKASXKINJNCSG-SECBINFHSA-N 310.195 2.139 30 40 DEEB CC(C)C[C@H](C#N)NC(=O)c1csc(-c2cnn(C)c2)n1 69700602 GQYRTFFJSKUNOI-LLVKDONJSA-N 303.391 2.212 30 40 DEEB CC(C)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCS1 96428754 MPJHNNSABBZLCE-CQSZACIVSA-N 310.444 2.320 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(F)cc1)C31CC1 100058659 ZBIPNWULXOSQEB-DBZNJLBHSA-N 310.328 2.357 30 40 DEEB N#C[C@@H](C(=O)CCn1c(=O)oc2ccccc21)c1ccccn1 41493241 WHENZMOUFLECLN-GFCCVEGCSA-N 307.309 2.256 30 40 DEEB N#Cc1ccc(N2CCC[C@H](N3CCNC3=O)C2)cc1Cl 78726058 FGDRENNNHBKJNZ-ZDUSSCGKSA-N 304.781 2.206 30 40 DEEB N#CCOC(=O)[C@]1(NC(=O)c2ccccc2)C[C@H]1c1ccccc1 1578579 IPDKGSNLAXEBNH-LPHOPBHVSA-N 320.348 2.409 30 40 DEEB Cc1cc(C(=O)OCC#Cc2ccccc2)ccc1-n1cnnn1 79341173 XIYGHRULMRTKTH-UHFFFAOYSA-N 318.336 2.179 30 40 DEEB CN(Cc1cccc(C#N)c1)c1ncc(C(N)=O)cc1Cl 54057835 AVJDSGCFYKPPLP-UHFFFAOYSA-N 300.749 2.342 30 40 DEEB N#C[C@@H]1C2[C@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C14Br 100716981 VXIBBDPFXBILQQ-MQTCZMDYSA-N 300.981 2.159 30 40 DEEB C=CC[C@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3 100639014 CVIIEVKDNDVREO-NSIVTLKISA-N 311.337 2.002 30 40 DEEB C=C(C)CN(CC)C(=O)c1ccccc1NS(=O)(=O)CC 71185164 HNVYSCFDDZWSOF-UHFFFAOYSA-N 310.419 2.486 30 40 DEEB C[C@@](C#N)(NC(=O)CSc1nnc(C2CC2)s1)C1CC1 80618048 ZADQGVJOZSBGKM-ZDUSSCGKSA-N 308.432 2.316 30 40 DEEB COc1ccccc1N1CCN(c2ccc(C#N)cc2N)CC1 225497979 XHAISWGXXQCDNW-UHFFFAOYSA-N 308.385 2.476 30 40 DEEB Cc1nccc(N/C(O)=N/[C@H]2CCCO[C@@H]2c2ccncc2)n1 328659254 SKFWWDYXCDGFDW-DZGCQCFKSA-N 313.361 2.426 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc(C)oc3C)CC[C@@H]2C1 96249640 UPAUYTSNABAJSR-NVXWUHKLSA-N 318.417 2.245 30 40 DEEB Cc1ccnc(N2CC(Nc3cccc(C#N)c3)C2)c1[N+](=O)[O-] 585140317 CGGCWYUQYKTQQR-UHFFFAOYSA-N 309.329 2.471 30 40 DEEB COc1ccc(/C=N/C(=S)Nc2nc(C)cc(O)n2)cc1 5401686 BXQKFLQHLAVEHB-OVCLIPMQSA-N 302.359 2.315 30 40 DEEB N#Cc1ccccc1COc1ccc(/C=N/NC(N)=S)cc1 6473787 UQBFOYSUVWNFPG-VXLYETTFSA-N 310.382 2.304 30 40 DEEB N#C[C@@H]1[C@@H]2[C@@H]3[C@H]4[C@@H]5[C@@H]([C@@H]2[C@]35Br)[C@]14Br 239563095 VXIBBDPFXBILQQ-APBBFHHASA-N 300.981 2.159 30 40 DEEB N#Cc1nccnc1N1CCC[C@H](COc2nccs2)C1 2298182314 UHBRUSYMDJNSJI-NSHDSACASA-N 301.375 2.100 30 40 DEEB CCCN/C(C)=C/C(=O)c1c(O)c2ccccc2n(C)c1=O 101153855 HDXNRJYEXJMIBD-ZHACJKMWSA-N 300.358 2.330 30 40 DEEB CNC(=O)[C@@H]1CCCN1CC#Cc1ccc(C(F)(F)F)cc1 72312072 FMXDQPPEWOFHRY-AWEZNQCLSA-N 310.319 2.267 30 40 DEEB C[C@@H](C#N)CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1 72307430 GCBNKPJQBOLZPW-VIFPVBQESA-N 306.309 2.284 30 40 DEEB C=CCNC(=O)c1sc2nc(COC)nc(OC)c2c1C 8937909 BDCFGNMJVYPNCL-UHFFFAOYSA-N 307.375 2.071 30 40 DEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1=NCCS1 14245988 XQBANBBCWURXPW-UHFFFAOYSA-N 300.343 2.083 30 40 DEEB C[C@H]1C[C@@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 67798111 KPMJGJRCSFCQRG-WFASDCNBSA-N 324.384 2.422 30 40 DEEB C#CCN(Cc1ccco1)S(=O)(=O)Cc1cccc(F)c1 68904948 ZNTLHVFJTRWWFF-UHFFFAOYSA-N 307.346 2.384 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCC[C@H]2Cn2cccn2)cc1 69895644 BDPYGCJYPUJRFU-INIZCTEOSA-N 324.384 2.019 30 40 DEEB CCOC(=O)c1cc(C#N)c(SCC(=O)NC(C)C)nc1C 8776636 LOXUDTNMOGLXBL-UHFFFAOYSA-N 321.402 2.055 30 40 DEEB CCN1C(=O)/C(=C/c2ccccc2OCC#N)N(C)C1=S 409032063 IPYLGCSAAHXKFJ-BENRWUELSA-N 301.371 2.009 30 40 DEEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)(C)C 217436441 NYWNHUZJYLSCOV-UHFFFAOYSA-N 312.391 2.060 30 40 DEEB Cc1ccc(CC(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1 130689375 JOGAHAKKYKGNIY-UHFFFAOYSA-N 307.353 2.094 30 40 DEEB CCNC(=NCc1ccc(N2CCCCC2=O)cc1)NCC 195529863 JAVGFGVIQXVEOK-UHFFFAOYSA-N 302.422 2.279 30 40 DEEB CC(C)c1ccoc1C(=O)NS(=O)(=O)CC1(C#N)CCC1 225470904 HORYNVSIUYSOLN-UHFFFAOYSA-N 310.375 2.156 30 40 DEEB CC(=O)Nc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1 198048926 WSHXKSPNEWNMJT-UHFFFAOYSA-N 302.139 2.085 30 40 DEEB CCOCC[C@H]1CO[C@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]12 575403401 HVNZGBWMAONCNR-ULQDDVLXSA-N 314.385 2.072 30 40 DEEB Cc1ccc(CC(=O)NC2(C#N)CCC3(CC2)OCCO3)s1 69844482 ZONWOAMSJORQDA-UHFFFAOYSA-N 320.414 2.295 30 40 DEEB N#CCSc1nnc(-c2ccccc2Br)n1N 2766658 UILPRCIATXDOBV-UHFFFAOYSA-N 310.180 2.037 30 40 DEEB C=C(C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)c1cccs1 1641837 MHQFZGGOVJBXQV-KRWDZBQOSA-N 319.426 2.153 30 40 DEEB OCCN(CC#CCn1c2ccccc2c2ccccc21)CCO 2250596 LWDTUJMKPIIVAQ-UHFFFAOYSA-N 322.408 2.085 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100301410 AVKFOVRIWNSBHF-WUJCHWTFSA-N 306.365 2.382 30 40 DEEB C=C1CC[C@H]2[C@@H](CN3CCCC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]1O[C@]12C 100747979 UDAYTDZCASOPOV-QLDKNCGGSA-N 317.429 2.384 30 40 DEEB biogenic COc1ccccc1C[C@@H](C)CC(=O)NC1(C#N)CCOCC1 96406414 HLIRHWDMZHIPIX-CQSZACIVSA-N 316.401 2.453 30 40 DEEB C=CCn1c(C)cc(C2=CSC3=NS(=O)(=O)CCN23)c1C 7718597 QYIYQBPSVNJCIR-UHFFFAOYSA-N 323.443 2.338 30 40 DEEB CCCC(=O)N1CCC[C@@H]1C(=O)[C@@H](C#N)c1nc(C)cs1 69562444 YEVLYGNHMHZGFI-VXGBXAGGSA-N 305.403 2.419 30 40 DEEB CCc1nn(C[C@H](O)c2ccc(F)cc2)c(=O)c(C#N)c1CC 69660477 UNMVWMTUTARLDL-INIZCTEOSA-N 315.348 2.112 30 40 DEEB C=CCNC(=O)N1CCC(CCN2C[C@H](C)O[C@@H](C)C2)CC1 96455557 BLLYGDBDDVCHKA-GJZGRUSLSA-N 309.454 2.093 30 40 DEEB CN1CCN(S(=O)(=O)CCCCC#N)c2ccc(F)cc21 96428762 XDUALONKUOGGJO-UHFFFAOYSA-N 311.382 2.106 30 40 DEEB Cc1cccc(C(=O)N2CCCN(C(=O)CCCC#N)CC2)c1 292578537 KSPAEILGBPGXQF-UHFFFAOYSA-N 313.401 2.363 30 40 DEEB C[C@H](N)/C=N/c1ccc(Cc2ccc(/N=C/C(N)N)cc2)cc1 68602882 BTNGKPJAJHCRPX-GXRHHJRWSA-N 309.417 2.273 30 40 DEEB CCOC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 13746974 WSCUWAIRHRHGFX-RQZCQDPDSA-N 317.370 2.290 30 40 DEEB COc1ccc(CC2=C3C=C(O)C(=O)C=C3CCN2C)cc1O 367895568 LXAJUXGUPZXGAK-UHFFFAOYSA-N 313.353 2.484 30 40 DEEB N#CCSc1nnc(-c2ccc(Br)cc2)n1N 2766562 JORNXLXROKWSMP-UHFFFAOYSA-N 310.180 2.037 30 40 DEEB Cc1cccc(NC(=O)CSc2ncc(C#N)c(N)n2)c1C 411295 FJAWANGZTBAATK-UHFFFAOYSA-N 313.386 2.278 30 40 DEEB Cc1nnc(NCCC(=O)N(C)Cc2ccccc2)c(C#N)c1C 58379506 GPGSNPJRQMQWNG-UHFFFAOYSA-N 323.400 2.426 30 40 DEEB C=CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O 2399485 BFXZUIOAMYHGCV-BENRWUELSA-N 320.370 2.339 30 40 DEEB C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@H]12 409304146 JESJUXKVZWFTPV-FOCJUVANSA-N 314.728 2.045 30 40 DEEB COC(=O)[C@H]1CN(C(=O)c2ccc(C#N)cc2)c2ccccc2O1 14571568 MCVMICPDGRZQPO-MRXNPFEDSA-N 322.320 2.139 30 40 DEEB Cc1cnn(C[C@@H]2CN(Cc3cc(C#N)ccc3F)CCO2)c1 69445303 JUMGXMSQKDIARH-INIZCTEOSA-N 314.364 2.103 30 40 DEEB C[C@H](CC(=O)Nc1cc(C#N)ccc1O)NC(=O)c1ccccc1 72311692 XVRFTAGGARARQD-GFCCVEGCSA-N 323.352 2.411 30 40 DEEB Cc1c(CNc2ccccc2SCC(N)=O)cc(C#N)n1C 89536585 SDIZIDGDVCPVII-UHFFFAOYSA-N 314.414 2.395 30 40 DEEB CC[C@H](O)[C@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C 89942813 OTASWUFVYLUEGF-CABCVRRESA-N 322.430 2.181 30 40 DEEB N#C[C@H](C(=O)c1csc(-c2cnccn2)n1)c1ccccn1 76020521 BRKUERONKISTOZ-JTQLQIEISA-N 307.338 2.485 30 40 DEEB C=CCOc1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1 74289031 CFELVGDFCBMCRV-UHFFFAOYSA-N 303.358 2.277 30 40 DEEB Cc1ncsc1N=C(O)[C@@H]1COCCN1CC(F)(F)F 329511351 CAXGLEMAKQZAKW-QMMMGPOBSA-N 309.313 2.303 30 40 DEEB Nc1nnc(SCC#Cc2ccc(OC(F)(F)F)cc2)[nH]1 135243187 FOJQMMBLEUZVQQ-UHFFFAOYSA-N 314.292 2.429 30 40 DEEB COCCn1nc(OCc2cc(C)ccc2C)c(C#N)c1N 225838197 UMTMPIRMQLAWEP-UHFFFAOYSA-N 300.362 2.179 30 40 DEEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)C(C)C 222983845 DZUGSMNIVGTNGL-CQSZACIVSA-N 318.417 2.371 30 40 DEEB CC(=O)Nc1ccc(C)c(NCC(=O)N[C@@](C)(C#N)C2CC2)c1 55841547 RMGYYLKFAOISSH-KRWDZBQOSA-N 314.389 2.174 30 40 DEEB C=C(Br)CSc1nc(C)c(CC(N)=O)s1 48834366 HBOKDCSLXCYBFO-UHFFFAOYSA-N 307.238 2.480 30 40 DEEB C=CCn1c(=S)[nH]c(O)c([C@H]2NCCc3ccccc32)c1=O 20150101 QJOYVMIBYWOGJW-ZDUSSCGKSA-N 315.398 2.033 30 40 DEEB Cc1nn(C)c(C)c1CN1CCN(c2ccc(C#N)cc2)CC1 105792120 SBHNHCFBJSGGHZ-UHFFFAOYSA-N 309.417 2.231 30 40 DEEB Cc1c(/N=N/c2ccccc2C(=O)O)c(O)n(C)c(=O)c1C#N 13770239 WVKDUVWZIIGGLU-ISLYRVAYSA-N 312.285 2.385 30 40 DEEB N#Cc1ccc(NC[C@H]2CCN(Cc3nnc(C4CC4)o3)C2)nc1 65494334 FSGYSQAPRMKLDU-CYBMUJFWSA-N 324.388 2.148 30 40 DEEB Cn1cc([C@H]2CCCN2CC(=O)Nc2sccc2C#N)cn1 71797272 BHQIRRVMPVKQHV-CYBMUJFWSA-N 315.402 2.129 30 40 DEEB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)NC1(C#N)CC1 96496227 GWBZREFQCKTGPS-QMMMGPOBSA-N 314.311 2.338 30 40 DEEB N#Cc1cc(F)ccc1NC[C@]1(N2CCOCC2)CCSC1 71893830 QESWJEIMSJFDFP-MRXNPFEDSA-N 321.421 2.317 30 40 DEEB C#CC[C@H](C)OC(=O)c1ccc(N2CCN(C)CC2)c(F)c1 95456286 ZYZZDNORHKXTLZ-ZDUSSCGKSA-N 304.365 2.146 30 40 DEEB Cc1ccc(Cl)c(O[C@H](C)C(=O)N2CCN(CC#N)CC2)c1 75144498 QFLWHQPGSLXVBG-CYBMUJFWSA-N 321.808 2.084 30 40 DEEB COCCC1CCN(C(=O)Nc2cc(C)n(CCC#N)n2)CC1 529039212 HVCKMBJPEAEWKH-UHFFFAOYSA-N 319.409 2.386 30 40 DEEB CN(C)C(=NCC(C)(C)c1ccc2c(c1)OCCO2)N(C)C 97212327 IUTLRXSSZNEHLR-UHFFFAOYSA-N 305.422 2.215 30 40 DEEB CCN1C=CC(=C(C=C2C=CC=CC2=O)CS(=O)(=O)O)C=C1 2038406285 CUBKCSCNERXCTP-UHFFFAOYSA-N 319.382 2.155 30 40 DEEB N#Cc1ccccc1NC(=O)C1CN(C(=O)c2cccs2)C1 62022607 ZKWXCKOBAVYMDU-UHFFFAOYSA-N 311.366 2.330 30 40 DEEB CN(C(=O)CCN1CCCC1=O)c1cc(C#N)c2ccccc2n1 78985692 FETBOTNYIHKBFV-UHFFFAOYSA-N 322.368 2.082 30 40 DEEB CCOC(=O)C[N+]12CCC(CC1)[C@H](C(=O)c1cccs1)C2 1756486 CIUDKPIIMNGTPO-UIORMTCPSA-N 308.423 2.351 30 40 DEEB CN1C(=O)[C@](O)(CC(=O)/C=C(\O)c2ccccc2)c2ccccc21 101641121 VNKCEBWJFQGKMQ-XGHXRCDJSA-N 323.348 2.409 30 40 DEEB CS(=O)(=O)Nc1ccccc1NC(=O)c1ccc(C#N)cc1 28020704 ITSFUBXBWTZMMD-UHFFFAOYSA-N 315.354 2.182 30 40 DEEB CCc1nc2n(n1)C[C@H](NCc1cn3ccccc3c1C#N)CC2 69769234 DZBYPDDCRHRUAB-CQSZACIVSA-N 320.400 2.069 30 40 DEEB CC1=CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3c(C)ccc1c32 8691431 MZDFJUAHPXGZDK-LDADJPATSA-N 314.414 2.074 30 40 DEEB COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1sccc1C#N 88270813 TZXGDVXKZUAEPU-NEPJUHHUSA-N 306.387 2.471 30 40 DEEB CCN(CC)c1ccc(C(=O)NC2(C#N)CCOCC2)cc1 95992078 GCWJQINIRHDERT-UHFFFAOYSA-N 301.390 2.335 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 218364479 NPJOAFDOJFGHMT-MELADBBJSA-N 313.806 2.397 30 40 DEEB CN1c2cccnc2CN(Cc2cccc(C#N)c2)CC[C@H]1CO 225495890 OTLAVTFOUYSJOY-KRWDZBQOSA-N 322.412 2.156 30 40 DEEB biogenic,in-vitro COc1ccc(/C(O)=C2\C(=O)C(=O)N[C@H]2c2ccccc2)cc1 104099544 CEBABCSYUXMCPJ-IDTYTIONSA-N 309.321 2.405 30 40 DEEB Cc1nnc(Oc2ccc(S(C)(=O)=O)cc2)c(C#N)c1C 40217695 HVYSIKIQBIATSC-UHFFFAOYSA-N 303.343 2.161 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(OC)c1 4540464 GXHLVKCPGZBKQB-HNNXBMFYSA-N 319.357 2.016 30 40 DEEB C/N=C1/S/C(=C\c2ccc(O[C@H](C)C(=O)O)cc2)C(=O)N1C 6587191 RIEKPQHOFQHKKI-CRVGSSDUSA-N 320.370 2.070 30 40 DEEB O=[N+]([O-])C1=C/C(=N/Br)C=C/C1=N\Br 101201194 XYDHHSBULUTVBH-LUZURFALSA-N 308.917 2.219 30 40 DEEB O=C1Nc2ccccc2[C@@H]1/C=N\OCc1nnsc1Cl 100920845 YKGKTSPGMURKRR-GANOQGBBSA-N 308.750 2.430 30 40 DEEB C#CCN1CCC(C(=O)N[C@H](C)COc2ccccc2F)CC1 58326637 BOYGLFJMNWVEKP-CQSZACIVSA-N 318.392 2.054 30 40 DEEB C[C@H](O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 58342513 LHOYBLLDAWRVMI-ZDUSSCGKSA-N 316.382 2.134 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)N[C@@H](C)c1nncn1C 62487175 BURJRRMHCQOISW-AWEZNQCLSA-N 313.405 2.316 30 40 DEEB CC[C@H](N[C@@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1 83032511 HNIZDCISBMLROX-UONOGXRCSA-N 314.345 2.205 30 40 DEEB C[C@H]1C[C@@H](C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1 69741541 HSECFIWYSWNCDP-OKILXGFUSA-N 323.396 2.378 30 40 DEEB COCCNC(=O)CON=C1c2ccccc2-c2ccccc21 14354327 ZDPOOPMHPBIABS-UHFFFAOYSA-N 310.353 2.199 30 40 DEEB COCC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 12778827 XMEFNFUPZHXEEN-UHFFFAOYSA-N 323.348 2.458 30 40 DEEB COc1cc(CC(=O)N(C)C2(C#N)CCC2)cc(OC)c1OC 58391978 AORDFSPNGQEKEM-UHFFFAOYSA-N 318.373 2.160 30 40 DEEB O=C1CC(c2ccccc2)CC(=O)C1=CNCCc1c[nH]cn1 3766887 FTJJRQKGNQSENC-UHFFFAOYSA-N 309.369 2.142 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2ccnc2)C1 69706698 KFQINULDQKUUPO-ZBFHGGJFSA-N 324.384 2.386 30 40 DEEB COC(=O)c1ccccc1NC(=O)CNc1ccc(C#N)cc1 8747504 ZHOOOMOCTAXDNN-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB CS[C@H](C)CC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 89894567 DFSXYRQXTJMACH-VXGBXAGGSA-N 312.435 2.402 30 40 DEEB O=C(O/N=C\c1ccc(O)cc1O)c1cccc([N+](=O)[O-])c1 48860845 LOVGNHSKHALZDJ-NVNXTCNLSA-N 302.242 2.197 30 40 DEEB N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccc(Cl)cc1 225868756 DWYHAMWANPCHBJ-UHFFFAOYSA-N 316.792 2.480 30 40 DEEB N#Cc1ccc(N[C@H](CO)Cc2ccc(O)cc2)c([N+](=O)[O-])c1 97235013 QTOQRIYGNDFYSL-ZDUSSCGKSA-N 313.313 2.188 30 40 DEEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H](C)CO1 40527974 MYBYRGUCMRWGMJ-ZJUUUORDSA-N 314.794 2.010 30 40 DEEB CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc([N+](=O)[O-])o1 480643 SSVMNTKZZICAJZ-QMMMGPOBSA-N 304.302 2.435 30 40 DEEB Cc1nn(C)c2ncc(NC(=O)COc3ccccc3C#N)cc12 24032667 OXBXWBNNYXKVNK-UHFFFAOYSA-N 321.340 2.166 30 40 DEEB C=CCNC(=O)NC(=O)CSc1ccc2ccccc2n1 8706050 BOMVKHZKGSPLCM-UHFFFAOYSA-N 301.371 2.339 30 40 DEEB CNCCCc1n[nH]c(NC(=O)c2ccc(F)cc2C)c1C#N 89675776 TVCGTTIWUFZNOL-UHFFFAOYSA-N 315.352 2.133 30 40 DEEB CN(C)Cc1cncc2c1CCN(C(=O)c1ccc(C#N)cc1)C2 248155464 YYYOFYSAKCQQRG-UHFFFAOYSA-N 320.396 2.213 30 40 DEEB CN/C(=N/C[C@@H]1CCN(c2ccccc2)C1)NCc1ccco1 252501355 UEYQQATXBHKMJC-HNNXBMFYSA-N 312.417 2.471 30 40 DEEB C[C@@H]1C[C@H]1c1ccc(CN(CC(=O)NCCC#N)C2CC2)o1 30152640 ZIOMQKATQSWKIT-IUODEOHRSA-N 301.390 2.397 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccco1 14118631 AFNFUGJWEKHWQO-UHFFFAOYSA-N 313.357 2.048 30 40 DEEB CS(=O)(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 40462506 BVTPKTOBYXQGBY-UHFFFAOYSA-N 317.366 2.420 30 40 DEEB N#Cc1c(Cl)nsc1N1CCN(Cc2cccnc2)CC1 44944608 AVRBDSJXZZYWBQ-UHFFFAOYSA-N 319.821 2.385 30 40 DEEB CC(C)C/C(N)=N/OCc1cc([N+](=O)[O-])cc2c1OCOC2 67711928 DBRXTHLGIYZCQD-UHFFFAOYSA-N 309.322 2.296 30 40 DEEB C[C@H](Oc1ccccc1Br)C(=O)NC[C@@H](C)C#N 71900257 PDVVMCUHSMWUCM-UWVGGRQHSA-N 311.179 2.492 30 40 DEEB C=CCNC(=O)NC(=O)CN[C@@H](C)c1ccc(F)c(Cl)c1 95984588 VNAJIZDYMFCAAK-VIFPVBQESA-N 313.760 2.142 30 40 DEEB N#Cc1ccc(C(F)(F)F)nc1N(CCO)Cc1cccnc1 96427252 DQAXOLMYSJPIAO-UHFFFAOYSA-N 322.290 2.366 30 40 DEEB CC(=O)N[C@H]1CCCN(c2ccc(Br)cc2C#N)C1 97083801 NZWCYBNAXHADKR-ZDUSSCGKSA-N 322.206 2.426 30 40 DEEB CC(C)C(=O)N[C@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97144731 VNNYODXGYCKORP-ZDUSSCGKSA-N 316.361 2.207 30 40 DEEB C[C@H](N)/C=N\c1ccc(Cc2ccc(/N=C/C(N)N)cc2)cc1 100644022 BTNGKPJAJHCRPX-UTQQGOGKSA-N 309.417 2.273 30 40 DEEB N#Cc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1C(F)(F)F 37306366 ILWZLUBPFLUERN-SNVBAGLBSA-N 304.293 2.176 30 40 DEEB N#Cc1nc(COc2ccc(F)cc2)oc1N1CCOCC1 4268522 LTMPSRSOBWZLJC-UHFFFAOYSA-N 303.293 2.101 30 40 DEEB N#CCN(C(=O)c1ccc(OC[C@@H]2CCCO2)cc1)C1CC1 58291083 CUKCXJSBZCRABJ-INIZCTEOSA-N 300.358 2.373 30 40 DEEB COc1ccccc1CN(C)S(=O)(=O)c1ccc(C#N)cc1 3326439 HMCOADALXMOTKP-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB N#Cc1ccc(N2CCC[C@H](CN3CCOCC3)C2)c(F)c1 96429495 BDDMLOXHLMWHOR-OAHLLOKOSA-N 303.381 2.246 30 40 DEEB C=CCOc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)O)c2)c1 69419066 QVELNJHWYSETEI-UHFFFAOYSA-N 322.342 2.079 30 40 DEEB Cc1ncc2c(n1)CN(CCCOc1ccc(C#N)cc1)CC2 69516552 FVOCDDGMEJRWRS-UHFFFAOYSA-N 308.385 2.484 30 40 DEEB CSCC[C@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N 89895639 ICUHBJJIEGHAMH-JTQLQIEISA-N 316.423 2.459 30 40 DEEB CC(=O)Oc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 408915463 VQDXSCLSUIVOSO-AWQFTUOYSA-N 323.356 2.493 30 40 DEEB N/C(=N\CCc1ccc(F)cc1)Nc1ncccc1[N+](=O)[O-] 225240243 MWVFRKRVHJPXKO-UHFFFAOYSA-N 303.297 2.098 30 40 DEEB N=C(NCc1ccncc1)N/N=C/c1ccnc2ccccc12 1609410 JISCQQXAOZYKAZ-WSDLNYQXSA-N 304.357 2.278 30 40 DEEB O=S(=O)(/N=C(\O)C1CCC1)c1ccc2c(c1)OCCCO2 42338945 BCCQMAWDKXOXJI-UHFFFAOYSA-N 311.359 2.293 30 40 DEEB N#Cc1cccnc1NCCNC(=O)c1ccc(Cl)cc1 24212667 ULTXSXOZIOSMBF-UHFFFAOYSA-N 300.749 2.449 30 40 DEEB C#CCN1CCC(C(=O)N[C@@H](C)Cc2ccccc2F)CC1 58290621 PONHMXIQGSOWIN-AWEZNQCLSA-N 302.393 2.218 30 40 DEEB Cc1nc(C(=O)N2CCCC[C@@H]2Cn2cccn2)ccc1C#N 69968381 VDRAFWXMGRZNLC-OAHLLOKOSA-N 309.373 2.153 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)c2n[nH]c3ccccc23)cc1 6370950 GHJSFCNYRDYJGJ-UHFFFAOYSA-N 320.308 2.230 30 40 DEEB Cc1ccc(C(N)=O)cc1NC(=O)CNc1ccc(C#N)cc1 69486930 XGRDIYWAWREFPA-UHFFFAOYSA-N 308.341 2.016 30 40 DEEB N#Cc1cc(F)ccc1COc1c(CO)cc(F)cc1CO 97115434 NWSCDIIZJPKOSP-UHFFFAOYSA-N 305.280 2.400 30 40 DEEB C=C(C)CN(C)C(=O)N[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 95995155 RCCKEJFSBNJYOV-HOCLYGCPSA-N 319.380 2.315 30 40 DEEB N#Cc1c[nH]c(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)c1 89762052 CWWLFHTWCCEFKQ-STQMWFEESA-N 305.403 2.013 30 40 DEEB N#CCN1CCC(OC(=O)c2ccc(Br)o2)CC1 89799890 UXASYIASDVADDL-UHFFFAOYSA-N 313.151 2.187 30 40 DEEB CC(C)c1cccc(O[C@H](C)C(=O)N2CCOC[C@H]2C#N)c1 76042273 IBKMVQQYRPSGHP-UKRRQHHQSA-N 302.374 2.328 30 40 DEEB Cc1cc(C)n(CC(=O)N[C@H](C)c2ccccc2)c(=O)c1C#N 409412142 RZSPQODSLKTFBJ-CQSZACIVSA-N 309.369 2.214 30 40 DEEB CC(C)N(C(=S)/N=C1\S[C@@H](C)S(=O)(=O)N1C)C(C)C 17108230 DRXIXNITELOCIZ-NPAAXYOMSA-N 323.509 2.101 30 40 DEEB CC1(C)Cc2c(C#N)c(S)nc(N3CCNCC3)c2CS1 20813331 TWFUPOUOTSEUPB-UHFFFAOYSA-N 320.487 2.219 30 40 DEEB CCOC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C2CC2)cc1 21605640 OHTRORHDQIFTAW-QGZVFWFLSA-N 316.357 2.051 30 40 DEEB Cc1ccc(C(C)C)cc1Oc1c(C#N)c(=O)n(C)c(=O)n1C 12800023 GJIOPKAGOWGRMA-UHFFFAOYSA-N 313.357 2.180 30 40 DEEB CC(C)n1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O 2650186 SLZMHDGSKXQLLU-UHFFFAOYSA-N 300.289 2.377 30 40 DEEB C#CCN(CC1CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1 96501224 QKRSOVHNNDIBMD-UHFFFAOYSA-N 318.320 2.134 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cnn(C)c1 69970498 SBAZCSBIDDKRHJ-DYVFJYSZSA-N 324.384 2.423 30 40 DEEB COc1ccc(C2(/C(O)=N/c3ncn[nH]3)CCOCC2)cc1 95478416 QVWMVYBGNPFPAS-UHFFFAOYSA-N 302.334 2.150 30 40 DEEB Cc1sc2ncc(C(=O)Nc3cccc(C#N)c3)c(=O)n2c1C 183446333 ZWJJWKMPGGGAJI-UHFFFAOYSA-N 324.365 2.497 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC 218448355 ZOVQODVJEYECAF-QLFBSQMISA-N 311.378 2.273 30 40 DEEB CS(=O)(=O)c1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1 95096128 OZSHQBCGGHVPPA-MWLCHTKSSA-N 310.293 2.109 30 40 DEEB C[C@@H]1C[C@H](CN=C(N(C)C)N(C)C)CN1Cc1ccccc1 97229340 SKFBZMQGPWJUIW-NVXWUHKLSA-N 302.466 2.376 30 40 DEEB CN1CCO[C@@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@H]21 253370848 XCGKGLAZVWNBLB-ZIAGYGMSSA-N 311.307 2.096 30 40 DEEB C[C@@](C#N)(NC(=O)CNc1ccccc1-n1cccn1)C1CC1 55851033 XMGCGQXLLFLLGM-KRWDZBQOSA-N 309.373 2.093 30 40 DEEB CC/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CC 13152715 XDGYPDBQJRLQFF-IUDBQGPFSA-N 305.403 2.355 30 40 DEEB N#C[C@H]1[C@@H](c2ccc(Br)cc2)N2CCCN2[C@H]1C#N 19169357 MHPZYQNZVBZTQQ-HZSPNIEDSA-N 317.190 2.458 30 40 DEEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c([N+](=O)[O-])c1 5547814 BVTQVZUSQZULBD-NTUHNPAUSA-N 307.335 2.302 30 40 DEEB Cn1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cn1 23881728 AKWHLYJUPCPWNJ-UHFFFAOYSA-N 302.337 2.467 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 203805 XXTWPKGGGJWCOJ-CQSZACIVSA-N 313.353 2.459 30 40 DEEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)CCc2cnn(C)c2)c1C 103556964 VUDVDDRJTWLJDS-OAHLLOKOSA-N 324.384 2.317 30 40 DEEB O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccco1 100896419 OEGMDRQRMIGJCS-YFHOEESVSA-N 300.226 2.286 30 40 DEEB CSc1ccc(/C=C/C(=O)OCC(=O)N(C)CCC#N)cc1 3285340 PNNSXKUUQGJTGJ-RMKNXTFCSA-N 318.398 2.337 30 40 DEEB COc1cccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1 2634903 BIKVXUJDGCWYQF-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB NC(N)=N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1 6454652 RCXPUJWOBYOJJW-GIJQJNRQSA-N 310.386 2.208 30 40 DEEB N#Cc1ccc(N2CCN(CCc3ccncc3)CC2)c(F)c1 69453647 WAWUECJTXQEBJV-UHFFFAOYSA-N 310.376 2.457 30 40 DEEB C[C@H](C(=O)NC1CC1)N1CCC(Oc2ccc(C#N)cc2)CC1 69656976 STXKEOQKWHMJAE-CYBMUJFWSA-N 313.401 2.069 30 40 DEEB N#Cc1ccc(Cn2cnc(C#N)c2C#N)c(Br)c1 97146307 VISSHYLJXZHJKH-UHFFFAOYSA-N 312.130 2.309 30 40 DEEB C=C(C)COc1cc(CN2CCN(C(C)=O)CC2)ccc1OC 95982255 RKUHMZPRJFGRIQ-UHFFFAOYSA-N 318.417 2.314 30 40 DEEB COCCCCCN/C(=N/C1CCOCC1)NCc1ccco1 89410212 MVFSYQNYKWVBAZ-UHFFFAOYSA-N 323.437 2.311 30 40 DEEB CC(C)(C)C(=O)NCCC(=O)N(CCC#N)c1ccccc1 78999953 HHOSOVITFURWCP-UHFFFAOYSA-N 301.390 2.486 30 40 DEEB CCn1nc(C)cc1/C(O)=N/S(=O)(=O)c1cccc(F)c1 96442698 KMSCWLLJNVPJJL-UHFFFAOYSA-N 311.338 2.044 30 40 DEEB C[C@@H](c1ccccn1)N(C)S(=O)(=O)c1cccc(F)c1C#N 96427830 ADIHUFDMJAZQDA-NSHDSACASA-N 319.361 2.474 30 40 DEEB N#CCC[C@H](C#N)CN1CCN(CCOc2ccccc2)CC1 25231073 GGPMLUNKYNPHRR-QGZVFWFLSA-N 312.417 2.127 30 40 DEEB N#Cc1ccc(OCCN2CCCC[C@@H]2Cn2cncn2)cc1 71876131 DOEBFUFDYKBMGN-MRXNPFEDSA-N 311.389 2.083 30 40 DEEB O=S1(=O)OCC[C@H]1C(O)(c1ccccc1)c1ccccc1 5051742 WYRSNQDDRGJYCX-HNNXBMFYSA-N 304.367 2.041 30 40 DEEB O=C(ONC(=O)c1ccco1)c1cc(Cl)nc(Cl)c1 2581880 YXZYFURVIFYQLB-UHFFFAOYSA-N 301.085 2.483 30 40 DEEB C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc2c(c1)NC(=O)CO2 31736943 LBPCWCLRXBKTJZ-NSHDSACASA-N 321.336 2.380 30 40 DEEB CCCS(=O)(=O)/N=C(\O)c1cccc(Br)c1 78868923 PPOOXOZOQHRMRI-UHFFFAOYSA-N 306.181 2.494 30 40 DEEB C[C@@H]1CN(c2ccc(CNCc3ccc(C#N)cc3)cn2)CCO1 48713783 AXPSJJPBVUYOJH-OAHLLOKOSA-N 322.412 2.468 30 40 DEEB C[C@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)cc2c1OCC2 97086259 DESOQVWCMBGTLP-SECBINFHSA-N 314.794 2.198 30 40 DEEB C=CCN(Cc1cccs1)C(=O)CN1CC(n2cccn2)C1 72267685 MCCQQEJIWWBNAP-UHFFFAOYSA-N 316.430 2.016 30 40 DEEB CCn1ncc(CNC(=O)Nc2ccc(CC#N)cc2Cl)n1 529104773 FWQFWCGMAXSBCQ-UHFFFAOYSA-N 318.768 2.339 30 40 DEEB N#Cc1cccc(NC(=O)Nc2ccccc2-c2nnn[nH]2)c1 97105476 BZWBRORXMIYENZ-UHFFFAOYSA-N 305.301 2.382 30 40 DEEB C[C@@H](OCc1ccccc1)/C(O)=N/S(=O)(=O)c1cccnc1 48532601 YSOBZEBVNCLLKW-GFCCVEGCSA-N 320.370 2.332 30 40 DEEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(F)cc1F 6946540 CLXWANMWNUMBBE-PBFYJAPKSA-N 313.373 2.332 30 40 DEEB CC1=CC(=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O 4284245 UKVCOMGQZCYXHX-UHFFFAOYSA-N 320.326 2.200 30 40 DEEB CS(=O)(=O)OC[C@]12CCCC[C@@H](CCC1)C21OCCO1 101045236 FHFAJXIIEAVCHQ-STQMWFEESA-N 304.408 2.066 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccsc1 42936370 SDOVVYPDQFFWAB-UHFFFAOYSA-N 315.398 2.174 30 40 DEEB COc1ccc(C(=O)c2conc2C(=O)/C=C/N(C)C)cc1 1391802 FGTHKNQQFGIAJI-CMDGGOBGSA-N 300.314 2.172 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 4044553 ZMGJNUKBAFEFMK-OAHLLOKOSA-N 315.373 2.110 30 40 DEEB C/C(=N\OCc1nc2ccccc2c(=O)n1N)c1ccccc1 13801043 VGWFSZNMBWJUFI-UDWIEESQSA-N 308.341 2.051 30 40 DEEB Cc1cccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)c1 67197850 BMUQGKZCINVMAJ-UHFFFAOYSA-N 308.337 2.340 30 40 DEEB CCc1ncc2c(n1)CN(CCOc1cccc(C#N)c1)CC2 70036992 NCIWCTYPGPOUEA-UHFFFAOYSA-N 308.385 2.348 30 40 DEEB C=CCN(CC(=O)OCC)C(=O)Cc1cn(C)c2ccccc12 95385714 JGLCBEMMSIOXOD-UHFFFAOYSA-N 314.385 2.299 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccncc1)C2 96039633 HHJULLFLZYJLIO-SJLPKXTDSA-N 316.401 2.296 30 40 DEEB C=CCOC[C@@H]1CN(Cc2nccs2)Cc2nccn2C1 96187833 JRARIIJICSRNBD-CYBMUJFWSA-N 304.419 2.174 30 40 DEEB CCCn1nnnc1/N=C(O)/C=C/c1cccc([N+](=O)[O-])c1 569517 WHAWZMXDLHCJSF-VOTSOKGWSA-N 302.294 2.293 30 40 DEEB CO[C@@H]1CC[C@H](Sc2cccc[n+]2CC(C)=O)C[C@H]1OC 5707486 OYUUMPVEZXSEBN-RRFJBIMHSA-N 310.439 2.238 30 40 DEEB CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 169682494 AYXVOMORPYSBRU-IDBCTDNOSA-N 323.396 2.284 30 40 DEEB Nc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2)cc1 1595810 CCAWTRFXWICADL-FZHIPVGDSA-N 301.371 2.246 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 4518052 PZOALSABORZNOU-UHFFFAOYSA-N 306.368 2.276 30 40 DEEB N#Cc1cc2c(N)c(C(=O)Nc3nccs3)sc2nc1N 21601423 FYRSJEGOULTNKW-UHFFFAOYSA-N 316.371 2.041 30 40 DEEB COc1ccc(Br)cc1/C=N/N1CCN(C)CC1 3225903 VZFLFAVLOURXAL-XNTDXEJSSA-N 312.211 2.039 30 40 DEEB C=CCN(CC(=O)Nc1cc(C)no1)Cc1cccc(C#N)c1 63300347 FXRMXYFECLUDNF-UHFFFAOYSA-N 310.357 2.481 30 40 DEEB CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc(C(=O)O)cc1 63346550 KTKURSIVHLRDPV-UHFFFAOYSA-N 316.338 2.082 30 40 DEEB C=CCn1c(=S)[nH]c2cc(C(=O)NCCC)ccc2c1=O 6508332 YOHVYEAIHAXCNN-UHFFFAOYSA-N 303.387 2.385 30 40 DEEB N#Cc1ccccc1NC(=O)COC(=O)c1cc(Cl)c[nH]1 9314015 GMWAWBMWQCFFSP-UHFFFAOYSA-N 303.705 2.335 30 40 DEEB C=CCNC(=O)NC(=O)CN1CCCSc2ccccc21 7986734 AYHCAWQITCVMFM-UHFFFAOYSA-N 305.403 2.001 30 40 DEEB CC[C@@](C)(NC(=O)CSc1ccc(C#N)cc1)C(=O)OC 69615942 FRRTXQHAIZHTJJ-OAHLLOKOSA-N 306.387 2.108 30 40 DEEB N#CCCN1CCN(C2=NC(=O)C(=C3CCCCC3)S2)CC1 19940237 QFNZMFPHUCLURS-UHFFFAOYSA-N 318.446 2.365 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@@H]1C(=O)N1CCSCC1 71904187 JJGBCMDVDWRHBB-OAHLLOKOSA-N 319.405 2.242 30 40 DEEB C=CCn1nnnc1S[C@H](C)c1cn(-c2ccccc2)nn1 84667521 OUOGRERZHDFDQZ-LLVKDONJSA-N 313.390 2.293 30 40 DEEB CC/N=C(/NCCOCC(F)(F)F)NCc1cccs1 73655759 MSDHCPUONQDGQW-UHFFFAOYSA-N 309.357 2.382 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1 218453283 YJKQCXBGIAOENL-KKUMJFAQSA-N 311.378 2.273 30 40 DEEB C=C(C)[C@H]1OCC[C@H]1C(=O)N(C)c1ccc(C(F)(F)F)nn1 576527124 QHUPZZYPOBRTQL-BXKDBHETSA-N 315.295 2.439 30 40 DEEB N#Cc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)nc1 60447041 RYENMHKUDXDMQU-UHFFFAOYSA-N 316.368 2.223 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)cc1 2086861068 CUQIHTXPSREYKR-OAHLLOKOSA-N 315.442 2.350 30 40 DEEB CC1(C)CN1C1=C(Cl)C(=O)C(N2CC2(C)C)=C(Cl)C1=O 1736297 SWRRPNWUZYUOQO-UHFFFAOYSA-N 315.200 2.227 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)c1 12526437 RGRLUSOMJDSZKN-UHFFFAOYSA-N 315.350 2.475 30 40 DEEB Cc1cccc(OCC(=O)OCC(=O)Nc2ccccc2C#N)c1 3476928 GGIUVNQSTVMLBQ-UHFFFAOYSA-N 324.336 2.427 30 40 DEEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)n1 9368647 YSSWEKUGVOVXBZ-OLZOCXBDSA-N 319.430 2.346 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2N)cc1 66323547 MKXDHAWDENXTMN-UHFFFAOYSA-N 305.359 2.292 30 40 DEEB N#Cc1ccc(N2C[C@H]3[C@@H](C2)OCCN3Cc2ccccc2)nc1 96469733 TZJZMUHFRLOCKJ-ZWKOTPCHSA-N 320.396 2.043 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1ccc(NC(C)=O)c(OC)c1 7373901 ASOXLDIDJQGDHU-UHFFFAOYSA-N 324.402 2.016 30 40 DEEB Cc1cc(C(F)F)nc(S[C@@H]2C/C(=N/O)[C@H]3OC[C@H]2O3)n1 107838163 DBUSUIHIHGPIMQ-LHHQJGTCSA-N 317.317 2.159 30 40 DEEB Cn1ccnc1SCCNc1ccc([N+](=O)[O-])cc1C#N 7129460 WMEWWRSHDIYZFW-UHFFFAOYSA-N 303.347 2.404 30 40 DEEB CNc1cc(N2CCC[C@@H]2CNCc2ccc(C#N)cc2)ncn1 72276609 RXLROIGDBISPLO-MRXNPFEDSA-N 322.416 2.149 30 40 DEEB CNCCCc1n[nH]c(NC(=O)c2coc3ccccc23)c1C#N 89676134 MUIHKOBXDAHEJO-UHFFFAOYSA-N 323.356 2.432 30 40 DEEB CCN1CCN(c2c(N)cc(C#N)n2Cc2ccccc2)CC1 225869769 NZVAZJXVKDUBLS-UHFFFAOYSA-N 309.417 2.132 30 40 DEEB C=CCC[C@H](O)CN1CCCN(c2nc3ccccc3[nH]2)CC1 96473596 UBZXLCKUKJEGDY-HNNXBMFYSA-N 314.433 2.402 30 40 DEEB C[C@H](O)CNC(=O)c1cccc(OCc2cccc(C#N)c2)c1 92315301 FUJCGZVJVKWULT-ZDUSSCGKSA-N 310.353 2.248 30 40 DEEB C=C(C)CN(C)C(=O)N[C@@H](C)CS(=O)(=O)c1ccc(C)cc1 97100805 XVPNJOXTERYLJR-AWEZNQCLSA-N 324.446 2.375 30 40 DEEB N#Cc1cccc(C(=O)N2CC[C@@H](O)[C@@H]2Cc2ccccc2)c1 96200029 XOLSAGUKVFYWGO-ZWKOTPCHSA-N 306.365 2.376 30 40 DEEB O=C(CO)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083809171 SKLGEOYHOCZJDZ-UHFFFAOYSA-N 322.123 2.380 30 40 DEEB N#Cc1nccnc1O[C@H]1CCN(C(=O)CCC2CCCC2)C1 225798918 XMNLDIZYXYEMAW-AWEZNQCLSA-N 314.389 2.298 30 40 DEEB N#Cc1ccc(N2C[C@@H]3CN(c4ncccc4F)C[C@H]3C2)nc1 2086964109 WPMVJNHJDGIWFV-ZIAGYGMSSA-N 309.348 2.060 30 40 DEEB CCOC(=O)C1=C(C)N/C(=C/c2cccc(OC)c2OC)C1=O 89674 GRKDJFUHPAIXFU-FMIVXFBMSA-N 317.341 2.054 30 40 DEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCC1CCCCC1 8300657 UGZFSWKCFYLINV-YESZJQIVSA-N 319.518 2.374 30 40 DEEB biogenic,in-vitro O=C1CC(c2cccs2)CC(=O)C1=CNCCc1c[nH]cn1 3766893 XDXRLWLFDTVVEA-UHFFFAOYSA-N 315.398 2.203 30 40 DEEB C[C@@H](Oc1cccc(/C=C/C(=O)c2cnn(C)c2)c1)C(=O)O 65594295 KIEHLHDYBBHKHZ-XUIVZRPNSA-N 300.314 2.168 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 71796781 PWKULGGAIKIAEH-XJKSGUPXSA-N 324.384 2.423 30 40 DEEB Cc1nc(C(=O)N[C@H](CC(=O)O)c2cccs2)ccc1C#N 72277020 IMWMIURJYKGOEG-GFCCVEGCSA-N 315.354 2.269 30 40 DEEB C=CCNC(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O 71898349 JDUHEUWIDUFISV-CYBMUJFWSA-N 307.781 2.273 30 40 DEEB N#Cc1cc(N2CC(O)(c3ccc(F)cc3)C2)ccc1[N+](=O)[O-] 192787508 PEYGVKHPILSRGT-UHFFFAOYSA-N 313.288 2.313 30 40 DEEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCCCC1 80345658 OOLXEKLGXLXJBC-UHFFFAOYSA-N 317.370 2.388 30 40 DEEB C=CCN1CCC(NC(=O)N[C@@H](C)C[C@H](O)c2ccco2)CC1 96468908 ZJOSRJXNTBFTEF-ZFWWWQNUSA-N 321.421 2.041 30 40 DEEB Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(N)C#N)cc1 242701443 WEEBFVNIMUNMTH-IKGGRYGDSA-N 312.394 2.156 30 40 DEEB C[C@H](NC1CCN(c2ccc(C#N)cn2)CC1)C1CCOCC1 95421720 BOVDYIFNTWTBDP-AWEZNQCLSA-N 314.433 2.327 30 40 DEEB Cc1cc(NCCn2cncn2)n2c(nc3ccccc32)c1C#N 32911807 IMFUBAFXPRROAG-UHFFFAOYSA-N 317.356 2.371 30 40 DEEB CCc1cnc(CN(C)[C@H]2CCN(C[C@@H](C#N)CCC#N)C2)o1 107142833 AFIDDIIXDNHACZ-CABCVRRESA-N 315.421 2.187 30 40 DEEB Cc1c(CN[C@@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C 57996687 VJTURLGXGLPLDU-SFHVURJKSA-N 310.445 2.468 30 40 DEEB N#Cc1cccc(C(=O)NCCc2ccc3c(c2)OCCO3)c1 5637988 DYMJLXRNPWLIIP-UHFFFAOYSA-N 308.337 2.302 30 40 DEEB CC(C)CCN(C(=O)CN(C)c1ccc(C#N)cn1)C1CC1 69529344 HARRJWGOGOGBDT-UHFFFAOYSA-N 300.406 2.427 30 40 DEEB Fc1ccc(C#CCN2CCN(Cc3ccncc3)CC2)cc1 95981785 HFPPBOUKIAHPFO-UHFFFAOYSA-N 309.388 2.390 30 40 DEEB CCN(CC)[C@@H]1CCN(C(=O)NCc2ccc(C#N)cc2)C1 175156871 MOWRGDZJEGBVNC-MRXNPFEDSA-N 300.406 2.184 30 40 DEEB CCc1nc([C@@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)no1 76044082 SVEUJMQOWXCWBB-ZDUSSCGKSA-N 311.345 2.184 30 40 DEEB CNC(=S)NCCNc1nc2c(C)c(C)ccc2cc1C#N 35291912 GCVXORPEYSWJQA-UHFFFAOYSA-N 313.430 2.229 30 40 DEEB Cn1cc(Cl)cc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378103 QNJBJWOGLRYBHJ-UHFFFAOYSA-N 315.760 2.454 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C/C(=N\O)c2ccccc2)cc1 5545465 MCBDQSMUIVNLBO-HQJKSCAWSA-N 317.370 2.138 30 40 DEEB C#Cc1cccc(NC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 32900726 BMDOBHPMRZNOON-CJNGLKHVSA-N 300.383 2.060 30 40 DEEB Cn1c(SCc2ccccc2C#N)nnc1-c1cnccn1 1332855 FCWLLFWWCFWPMJ-UHFFFAOYSA-N 308.370 2.436 30 40 DEEB C=CCNC(=O)[C@@H](C)Nc1ccc(OCC(F)(F)F)nc1 56156067 UNYVVRBFVJHNAN-SECBINFHSA-N 303.284 2.125 30 40 DEEB COc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(F)c1 6604821 ZGXVKHKFXIQVFT-INIZCTEOSA-N 322.336 2.046 30 40 DEEB CC/N=C(/NCCCOCC)NCc1c(C)nn(CC)c1C 95397050 XAVRRQLCAJTLBK-UHFFFAOYSA-N 309.458 2.002 30 40 DEEB N#Cc1cccc(CNC(=O)N[C@H]2CCN(C3CCCC3)C2)c1 72270077 DXDZQHPAIIVJRR-INIZCTEOSA-N 312.417 2.374 30 40 DEEB N#Cc1ccc(CN2CCC(C(=O)Nc3ncccn3)CC2)cc1 95952942 KNBOFNPVQWEXDH-UHFFFAOYSA-N 321.384 2.199 30 40 DEEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccc(Cl)c(Cl)c1 17124900 FKRWRZZGZMUCSG-OQJHAAMPSA-N 308.124 2.013 30 40 DEEB CCOC(=O)[C@H]1CCCN(/C=C2\Oc3cc(O)ccc3C2=O)C1 12442530 FNYNLGHFMMQRHL-SAIXKJTDSA-N 317.341 2.084 30 40 DEEB N#C[C@@H](NC(=O)COC[C@@H]1CCCO1)c1cccc(Cl)c1 79095241 QPRJZOWZGCLYTC-UONOGXRCSA-N 308.765 2.216 30 40 DEEB CCCN/C(=N/[C@H](C)[C@H]1CCCO1)NCCCn1cc(C)cn1 72283475 WIKHOVQFYZMTCB-HZPDHXFCSA-N 321.469 2.094 30 40 DEEB CC(C)(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21 1393109 QUAFNZAMXOKKLG-UKTHLTGXSA-N 301.389 2.219 30 40 DEEB CC(C)NC(=O)C1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144718 KJPGCXLUWYBNPP-UHFFFAOYSA-N 316.361 2.207 30 40 DEEB CNC(=O)[C@@H]1CN(Cc2cccc(C#N)c2)c2ccccc2O1 7254612 UIEMBKXOZXBGHA-KRWDZBQOSA-N 307.353 2.072 30 40 DEEB CCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)OCC)cc1C#N 7503742 WZIYDVYGOOPGJA-SNVBAGLBSA-N 321.402 2.055 30 40 DEEB Cc1cc(C)n(C[C@H]2CCCN2c2nnc(C)c(C)c2C#N)n1 71859610 FOOOJHIQQJMJFO-OAHLLOKOSA-N 310.405 2.447 30 40 DEEB CC(C)[C@@H](C#N)N1CCN(c2ncnc3ccsc23)CC1 71920548 CQEGMLJRNCBIMG-CYBMUJFWSA-N 301.419 2.361 30 40 DEEB CS(=O)(=O)/N=C(\O)c1ccc(Sc2ccccn2)cc1 78556442 SHIFBGOJSMRHDQ-UHFFFAOYSA-N 308.384 2.497 30 40 DEEB O=C1c2ccccc2S(=O)(=O)N1[C@H]1CCCCCC/C1=N\O 90459250 GHLXOHSAJKYDDE-HKJJFUAXSA-N 322.386 2.384 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)c3sccc3C)CC[C@@H]2C1 96249643 PEHRKZBVJXSKJG-HUUCEWRRSA-N 320.458 2.405 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)N1CCCC1)C2 96039713 PJYZUGUJAPSTPC-DOTOQJQBSA-N 308.422 2.276 30 40 DEEB CC(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1 25046396 HBOXYWHQNJLQML-MRXNPFEDSA-N 318.377 2.235 30 40 DEEB Cc1cc(N2CCCN(c3ncccc3C#N)CC2)nc(C)n1 57147898 CHLNKHVHJCCECH-UHFFFAOYSA-N 308.389 2.077 30 40 DEEB O=S(=O)(/N=C(\O)c1ccccc1)/N=C(\O)c1ccccc1 3203596 RSOTVQARCCDOJP-UHFFFAOYSA-N 304.327 2.241 30 40 DEEB N#CC1(NC(=O)CSC[C@@H](O)c2ccccc2)CCCC1 58263854 OOGWJGGXOOSLIZ-CQSZACIVSA-N 304.415 2.406 30 40 DEEB C#CCOc1ccc(CCNC(=O)[C@H](C)OCC2CC2)cc1 58345520 DQOJVBKQAZTYAD-AWEZNQCLSA-N 301.386 2.172 30 40 DEEB C[C@@H]1CCCC[C@@H]1OCC/N=C(/N)NCCc1ccccn1 72272486 SQHYQJQLOMZPAA-ZBFHGGJFSA-N 304.438 2.124 30 40 DEEB N#Cc1ccccc1S(=O)(=O)N1CCc2sccc2C1 14101359 SNXBNCGOMHVDAK-UHFFFAOYSA-N 304.396 2.367 30 40 DEEB C#CCOCC1CCN(C(=O)Cc2noc3ccccc23)CC1 49028810 JTMPRCSFPVSWLD-UHFFFAOYSA-N 312.369 2.259 30 40 DEEB CN/C(=N/Cc1nccn1CCCc1ccccc1)NC1CC1 81525412 GFZXJNWXXLPDGM-UHFFFAOYSA-N 311.433 2.343 30 40 DEEB N#CCC(=O)Nc1cc(Br)ccc1N1CCOCC1 97096722 MTRKOZYMYDKHBU-UHFFFAOYSA-N 324.178 2.138 30 40 DEEB C=CCNC(=O)c1ccc(N[C@H](C)Cn2nc(C)cc2C)nc1 95403117 NKAJRVQUTZYWPQ-CYBMUJFWSA-N 313.405 2.311 30 40 DEEB CCOC(=O)/N=C(\NC(=O)OCC)c1cccc([N+](=O)[O-])c1 5717067 XHPIDSKOCQRTKY-UHFFFAOYSA-N 309.278 2.244 30 40 DEEB CCC(=O)N1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 20589664 LUGKTBQZLCCOLU-UHFFFAOYSA-N 312.417 2.199 30 40 DEEB N#Cc1ccc(NCCNC(=O)CCc2cccs2)nc1 32828165 AWZRGSWSVNQITG-UHFFFAOYSA-N 300.387 2.176 30 40 DEEB C=CC[C@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 485779 CVIIEVKDNDVREO-VPKNTQAGSA-N 311.337 2.002 30 40 DEEB COCCCNC(=O)[C@@H](C#N)C(=O)c1ccc2ccccc2c1 103502860 BFLSLARAFAXTQK-INIZCTEOSA-N 310.353 2.315 30 40 DEEB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(C#N)cc1 12942428 JANVSQQVTWIJOW-HNNXBMFYSA-N 308.337 2.470 30 40 DEEB COc1c2c(cc3c1[C@@H](C/C(O)=C/C(C)=O)N(C)CC3)OCO2 3984249 OYQPPLXHBJXIDH-MVXISAMASA-N 319.357 2.374 30 40 DEEB biogenic C=CCO[C@H]1CCN(S(=O)(=O)c2c(F)cccc2Cl)C1 97147264 DHGHHKZFWVRZSG-JTQLQIEISA-N 319.785 2.445 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H](n2ccnc2)C1 69930003 FZJFKCJMGIKDHI-HOCLYGCPSA-N 324.384 2.386 30 40 DEEB C[C@H](O)CN1CCC(CN(C)Cc2cccc(C#N)c2)CC1 69947452 LIEPPUJCHCFALL-HNNXBMFYSA-N 301.434 2.083 30 40 DEEB N#CCCCCN1CCCN(Cc2noc(C3CC3)n2)CC1 75603313 KBQFOFDVLGVZCM-UHFFFAOYSA-N 303.410 2.149 30 40 DEEB Cc1ccccc1[C@@H]1CN(S(=O)(=O)CCCC#N)[C@H](C)CO1 96428534 CUKUVWVFJGGUMB-ZBFHGGJFSA-N 322.430 2.390 30 40 DEEB N#Cc1ccc(CN2CCC[C@H](NC(=O)C3CC3)C2)c(F)c1 1006533018 YRFCTRKUYSVRSW-HNNXBMFYSA-N 301.365 2.188 30 40 DEEB Cc1c(C#N)c(NC(=O)Cn2ccnc2)n(Cc2ccco2)c1C 10809720 ZKEOCOPKKIDBND-UHFFFAOYSA-N 323.356 2.453 30 40 DEEB C/N=C1/S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C(=O)N1C 408930076 RULNKSNXLJZYSP-GYZZCKOYSA-N 307.331 2.135 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OC 4017136 PRAZNVSQUXTBJX-CQSZACIVSA-N 302.330 2.052 30 40 DEEB C/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C 4681967 VXRDSVQVFVQVQE-ZSNVJIKNSA-N 311.794 2.228 30 40 DEEB COc1cc([C@H](C#N)NC(=O)[C@H]2C[C@H]2C)cc(OC)c1OC 67701380 WIDSDGFNWIJTDF-USWWRNFRSA-N 304.346 2.049 30 40 DEEB CCOC(=O)NCCC(=O)N[C@H](C#N)c1cccc(Cl)c1 68358776 PVFJMNQWKAXDGF-GFCCVEGCSA-N 309.753 2.157 30 40 DEEB N#Cc1c(F)cccc1N1CCN(C(=O)N2CCCCC2)CC1 22139027 RSKNQRHJQGHUTH-UHFFFAOYSA-N 316.380 2.425 30 40 DEEB CCc1nc([C@@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)no1 72279229 GVNRUBXSVNMLNS-GFCCVEGCSA-N 312.377 2.295 30 40 DEEB COC(=O)CN(CC#N)C(=O)/C=C(\C)c1cccc(Cl)c1 98018805 LPXODVKQOYWXHZ-DHZHZOJOSA-N 306.749 2.268 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O 218363305 DBBZRWMAPRVORW-HZSPNIEDSA-N 313.806 2.397 30 40 DEEB CS(=O)(=O)/N=C(\O)c1csc(CCc2ccccc2)n1 78657733 NMZZOQORGKVFCF-UHFFFAOYSA-N 310.400 2.193 30 40 DEEB C=CCNC(=S)Nc1nc(OC)cc(N2CCCCCC2)n1 225923692 MFUZTSFDELIXMB-UHFFFAOYSA-N 321.450 2.338 30 40 DEEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1cccnc1Cl 101372627 FTTOKSCELWFYPB-SNVBAGLBSA-N 300.705 2.091 30 40 DEEB Cc1cnc(C)c(OC2CCN(c3ccc(C#N)nc3)CC2)n1 2086954061 QPJLTLIZGNLRDM-UHFFFAOYSA-N 309.373 2.408 30 40 DEEB C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 40528001 ATOJYPXZQSWPJK-NXEZZACHSA-N 314.794 2.010 30 40 DEEB C[C@@H](NC1=NS(=O)(=O)c2ccccc21)c1ccc(C#N)cc1 78643630 UBQKGXRRQQGBPD-LLVKDONJSA-N 311.366 2.358 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1ccccc12 4897835 VRFVKOGGTBEUJL-VIFPVBQESA-N 313.386 2.289 30 40 DEEB C[C@@H](Sc1nnc(N)s1)C(=O)Nc1cccc(C#N)c1 3372089 WCYGJWDNMJMCEF-SSDOTTSWSA-N 305.388 2.111 30 40 DEEB COc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=C\C(C)=O)cc1 13124371 PDHXMLKBOAKSBV-BFTHVDOESA-N 321.354 2.049 30 40 DEEB CC[C@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@@H](C)CC 7385361 VQFBNBHCASGNLS-RYUDHWBXSA-N 318.421 2.157 30 40 DEEB C=CCN(CC=C)[C@H](CNc1ccc2nncn2n1)C(C)C 69874352 CEMMJIJKQVXMMT-CQSZACIVSA-N 300.410 2.235 30 40 DEEB C[C@@H](NCC(=O)Nc1cc(Cl)ccc1C#N)[C@@H]1CCCO1 97111639 KXDAWXQWQSCSAI-YGRLFVJLSA-N 307.781 2.307 30 40 DEEB C/N=C1/S/C(=C/c2ccc(OC)c(OC)c2OC)C(=O)N1C 408930035 RGMJTVTZSJUWAR-KEPSEWPCSA-N 322.386 2.244 30 40 DEEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(Cc4ccco4)C3)C2)n1 96047649 ZNVAFLWTLLYMGJ-MAUKXSAKSA-N 324.384 2.392 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(c1nnc(C)s1)C2 96039694 STYABDPSXYAJPU-UKRRQHHQSA-N 309.435 2.425 30 40 DEEB C=CCCS(=O)(=O)NCc1cc(Cl)cc2c1OCC2 96502887 AKLQEGPZSDYUFJ-UHFFFAOYSA-N 301.795 2.270 30 40 DEEB O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C(\O)CCc1ccco1 48423159 QQPPJJMKZNPKFT-UHFFFAOYSA-N 324.314 2.466 30 40 DEEB COc1ccc(C/C(N)=N/OC(=O)c2cccc(OC)c2)cc1 85408654 MGDWCNKZAMUTJK-UHFFFAOYSA-N 314.341 2.376 30 40 DEEB C=C(C)C(=O)N1CCC[C@]2(CCCN(c3ncccn3)C2)C1 2056223497 OQNHOYIPLQVSBU-KRWDZBQOSA-N 300.406 2.262 30 40 DEEB Cc1ccc(C=C(C(=O)CCN(C)C)C(=O)CCN(C)C)cc1 1579271 GAOZDPFJDCLUJI-UHFFFAOYSA-N 316.445 2.420 30 40 DEEB CCCNC(=O)c1c(/N=C/c2ccccc2OC)cnn1C 101603966 BODAGQYKSHMFSZ-VCHYOVAHSA-N 300.362 2.319 30 40 DEEB COc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100228764 USFMJVZBSHMYGN-ICFRKYMBSA-N 322.364 2.082 30 40 DEEB Cc1cc(N/N=C(/CCC(=O)O)C(=O)O)nc2ccccc12 5024777 UDHWXDSRBZYMPZ-ATVHPVEESA-N 301.302 2.261 30 40 DEEB N#C[C@]1(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CCSC1 96461562 SKTPMTHECIPLME-OAHLLOKOSA-N 324.352 2.443 30 40 DEEB COC(=O)c1cc(F)ccc1CSc1ncc(C#N)c(N)n1 69925447 DXFBBFLZBQADIT-UHFFFAOYSA-N 318.333 2.148 30 40 DEEB N#Cc1cccc(CN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 408617511 AOMNIAFGJPNFGH-KBCNZALWSA-N 304.349 2.111 30 40 DEEB N#C[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218032270 XQDTZJRELDUSEJ-YESZJQIVSA-N 311.362 2.335 30 40 DEEB N#Cc1ccsc1N1CC[C@@H](Nc2cccc(CO)c2)C1=O 83029450 YKUVRSMHSKEUNX-CQSZACIVSA-N 313.382 2.329 30 40 DEEB CC(C)[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCS1 96428758 WWNSEHNJJVFPSS-OAHLLOKOSA-N 324.471 2.461 30 40 DEEB Cc1cc(C#N)cc(C)c1OC(=O)CCNC(=O)[C@@H]1C[C@@H]1C 96425807 AHVWKTKFGHJKIW-IINYFYTJSA-N 300.358 2.243 30 40 DEEB Cc1ccc(CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)o1 35125563 MXRJJXXKLNOMMV-UHFFFAOYSA-N 304.371 2.422 30 40 DEEB Cc1ccccc1/C=N/N(C)C1=NS(=O)(=O)c2ccccc21 117458 UAZMUKWDLBCGFA-GZTJUZNOSA-N 313.382 2.410 30 40 DEEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4F)C[C@@H]3C2)cn1 2086860216 BZBYYRBQBXSVQI-STQMWFEESA-N 309.348 2.060 30 40 DEEB N#Cc1c(NC(=O)c2cccc(F)c2F)nc2n1CCS2 78789160 JFCGRJKQZUCMIC-UHFFFAOYSA-N 306.297 2.391 30 40 DEEB N#CC1(C(=O)N2CCn3c(nnc3-c3ccccc3)C2)CCCC1 96441213 JFYMFYLAVQQTKK-UHFFFAOYSA-N 321.384 2.371 30 40 DEEB [BH3-][P@+](C)(c1ccccc1)N(C)[C@H](C)[C@@H](O)c1ccccc1 226345608 FKXINJIMNMCPIX-ZVGUJKQYSA-N 301.179 2.209 30 40 DEEB C#CCNC(=O)c1onc(-c2ccc(Cl)cc2)c1[C@H](C)O 225436338 QSHYBTYKDRYKTP-VIFPVBQESA-N 304.733 2.411 30 40 DEEB biogenic,in-vitro COc1ccccc1N1CCC[C@@H](Nc2nccnc2C#N)C1 96409555 NGPALNVSYIVLFE-CYBMUJFWSA-N 309.373 2.438 30 40 DEEB CC(C)(C)NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2 4965721 JMQLQYSEKRIPHA-UHFFFAOYSA-N 315.373 2.242 30 40 DEEB CN(C(=O)C(C)(C)C)[C@@H]1CCCN(c2ncccc2C#N)C1 2087126101 HXWCZFBQWJNVSX-CQSZACIVSA-N 300.406 2.427 30 40 DEEB C#CCSc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12 2298137901 KPRULBVVSHODRI-UHFFFAOYSA-N 310.382 2.222 30 40 DEEB N#Cc1cccnc1N1CC[C@@H](C(=O)N2CCC(F)(F)CC2)C1 2298183961 VVCIBNKNBNZMMX-CYBMUJFWSA-N 320.343 2.037 30 40 DEEB N#Cc1ccc(NCCNc2ccc([N+](=O)[O-])cc2C#N)nc1 31576898 VMOMUABPHOTJQZ-UHFFFAOYSA-N 308.301 2.257 30 40 DEEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCC2)CC1 24378519 AXZLNDFXLVDPQR-INIZCTEOSA-N 301.365 2.335 30 40 DEEB N#Cc1cc(F)ccc1NC(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO 102685449 GFBHYGRSRKIUFC-MJVIGCOGSA-N 303.337 2.226 30 40 DEEB O=C(/C=C/c1nnsc1N1CCOCC1)c1cccs1 5242881 YNIYNPRWUHPJOD-ONEGZZNKSA-N 307.400 2.332 30 40 DEEB N#Cc1cc(O)c(-c2c(O)n[nH]c2-c2cccnc2)cc1C#N 96336954 CKMMYTDLTODVSV-UHFFFAOYSA-N 303.281 2.293 30 40 DEEB N#Cc1cc(NCCC(=O)NC2CCCC2)ccc1[N+](=O)[O-] 97144565 UPRRODUZQXXDPU-UHFFFAOYSA-N 302.334 2.327 30 40 DEEB N#C[C@@H](C(=O)Cn1cc(C(F)(F)F)ccc1=O)c1ccccn1 73970949 OQFFYHBJYNUCEP-LLVKDONJSA-N 321.258 2.139 30 40 DEEB CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1O 160874 NLEVUNIUAYJYHF-VCHYOVAHSA-N 310.309 2.421 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1c(C)noc1C 5411876 OWVYJRABYYUIFB-XNTDXEJSSA-N 307.375 2.302 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cccc(Br)c1 50204723 BXHMAWKIMXSQAW-VHSXEESVSA-N 318.192 2.469 30 40 DEEB COC(=O)c1ccc(/C=N/OCc2occc2C(=O)OC)cc1 32899388 PBCRSWHAGOEPEX-RQZCQDPDSA-N 317.297 2.404 30 40 DEEB CCN(CC)[C@H](C/N=C(/N)N1CCSCC1)c1ccco1 97001327 CSZYGVXDYWCDHH-CYBMUJFWSA-N 310.467 2.026 30 40 DEEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)NC1CCCC1 58009628 UWFPAOCKGTYHKN-LLVKDONJSA-N 300.362 2.127 30 40 DEEB Cc1ccnc2nc(C(=O)Nc3ccc(Cl)c(C#N)c3)nn12 14017398 HZAVETQZPZYBLX-UHFFFAOYSA-N 312.720 2.210 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN2CCCC[C@@H]2C1 71839797 GTQSRSGUFFCWDR-GDBMZVCRSA-N 313.401 2.022 30 40 DEEB C=CCO[C@@H]1CCN(S(=O)(=O)c2c(F)cccc2Cl)C1 97147262 DHGHHKZFWVRZSG-SNVBAGLBSA-N 319.785 2.445 30 40 DEEB C[C@H](CC#N)N(C)C(=O)Nc1cc(F)cc(N2CCOCC2)c1 96461427 KVOFVLNXYUFTDR-GFCCVEGCSA-N 320.368 2.428 30 40 DEEB Cc1ccn(CC(=O)NCC(C)(C)c2ccccc2)c(=O)c1C#N 97094722 QQVUUAWBCJZMPG-UHFFFAOYSA-N 323.396 2.122 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)c3ccccn3)C2)c1 1776001281 JHGPFKJYQRWPON-OAHLLOKOSA-N 322.368 2.279 30 40 DEEB Cc1cc2c(cc1C)O[C@H](C(=O)N[C@@]1(C#N)CCSC1)C2 79861082 PFAMVGGADKPAAZ-GOEBONIOSA-N 302.399 2.122 30 40 DEEB CC(C)N1CC[C@H](CNC(=O)[C@H](C)Oc2ccccc2C#N)C1 106576671 UZHPWNNIZROYDX-LSDHHAIUSA-N 315.417 2.172 30 40 DEEB Cc1ccnc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)n1 97114321 OQZVGMPIROUIQU-UHFFFAOYSA-N 308.750 2.111 30 40 DEEB N#Cc1cccnc1NC[C@H]1CCN(c2ncccc2C#N)C1 65474051 RZKFSTWVGPZEKL-CYBMUJFWSA-N 304.357 2.158 30 40 DEEB Cc1cc(C)c(CNC(=O)N(C)Cc2cccc(C#N)c2)c(=O)[nH]1 65514291 NFHVQKACCYIBLL-UHFFFAOYSA-N 324.384 2.205 30 40 DEEB C[C@@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1 96009900 LFMDJLCQMVNDGG-JTQLQIEISA-N 318.345 2.253 30 40 DEEB Cc1ccc(C(=O)[C@@H](C#N)c2nnnn2-c2ccccc2)cc1 16291743 AQROZNLHZCPVIO-OAHLLOKOSA-N 303.325 2.461 30 40 DEEB CC/C=C(\C)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 96400951 WQTSAGLSSSTLKW-UUILKARUSA-N 314.389 2.429 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)c1nn(-c2ccccc2)c(C)cc1=O 69452000 WPAIRKIIZDMWLB-ZDUSSCGKSA-N 324.384 2.163 30 40 DEEB N#Cc1ccc(OCCN2CCCC[C@H]2Cn2cncn2)cc1 71876132 DOEBFUFDYKBMGN-INIZCTEOSA-N 311.389 2.083 30 40 DEEB C[C@@H](c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cn2)CC1 71821763 VGVNLYZTURUDDK-LBPRGKRZSA-N 324.388 2.097 30 40 DEEB Cc1csc(N2CCN(C[C@H](C#N)CCC#N)C[C@@H]2C)n1 72253915 VMZMMTKVSHKSAW-KBPBESRZSA-N 303.435 2.406 30 40 DEEB CN1N=C(C(=O)Nc2ccccc2SCCC#N)CCC1=O 95953548 MCXTZJSMNQDYFJ-UHFFFAOYSA-N 316.386 2.239 30 40 DEEB CN(C)c1ccc(/C=C/C(=O)c2nn(C)cc2[N+](=O)[O-])cc1 5003713 RXKUZDQGRTWFQC-RMKNXTFCSA-N 300.318 2.290 30 40 DEEB N#Cc1cccnc1N1C[C@H]2CN(c3ncccc3F)C[C@H]2C1 2086964101 BJWBXIJRUWVGLV-OKILXGFUSA-N 309.348 2.060 30 40 DEEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccnc1 100103516 DXRHYFNYUPNBBN-MWKWWEEBSA-N 307.313 2.056 30 40 DEEB COCc1nn2c(N)c(C#N)nnc2c1-c1ccc(Cl)cc1 20636150 NBKVDPWGVIWLAF-UHFFFAOYSA-N 314.736 2.045 30 40 DEEB COc1ccc(CCN/C(C)=C2\C(=O)C=C(C)OC2=O)cc1 103034149 UPESQLPOZUMOBH-FOWTUZBSSA-N 301.342 2.131 30 40 DEEB Cc1cnn(C[C@@H]2CCCN2C(=O)c2sccc2C#N)c1 70013553 XWHYHCOOTUINOE-ZDUSSCGKSA-N 300.387 2.430 30 40 DEEB Cc1sc(NC(=O)[C@H]2CC(=O)N(C3CC3)C2)c(C#N)c1C 69569646 UKTCTDUWPZODAA-JTQLQIEISA-N 303.387 2.186 30 40 DEEB COc1ccc2c(c1)CCC[C@H]2CNS(=O)(=O)CCCC#N 97144919 OUWKDLLKLQXRRI-AWEZNQCLSA-N 322.430 2.338 30 40 DEEB C[C@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1 95953617 APLOLGHMNRVBPT-CYBMUJFWSA-N 319.430 2.352 30 40 DEEB O=[N+]([O-])c1ccc(O)c(/C=N/n2c(CO)nc3ccccc32)c1 61869689 ZRDLNOGSEKBYIA-LZYBPNLTSA-N 312.285 2.025 30 40 DEEB Cc1csc([C@@H](C#N)C(=O)CN(C)C(=O)OC(C)(C)C)n1 78665027 BIFCPUHDCWIDCA-JTQLQIEISA-N 309.391 2.495 30 40 DEEB Cc1cc(-c2noc(Cn3c(C)nc(C#N)c3C#N)n2)ccc1F 135482546 GKCALGJNALKVGD-UHFFFAOYSA-N 322.303 2.481 30 40 DEEB N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccccc1Cl 225868736 SWYQQADNOPRGCY-UHFFFAOYSA-N 316.792 2.480 30 40 DEEB Cc1ccc(F)cc1NC(=O)C(=O)N(CCC#N)CC1CC1 132700434 SDBNIKNFVOEGER-UHFFFAOYSA-N 303.337 2.225 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(CC1CCOCC1)C2 96039701 NALJNCIJHIWATH-QZTJIDSGSA-N 309.450 2.487 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)CC 242687665 UNTITUHUSQOYNZ-ARFHVFGLSA-N 307.415 2.442 30 40 DEEB CN(CC#N)C(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 69707865 YQHSHKUQOMILBH-ZDUSSCGKSA-N 303.362 2.234 30 40 DEEB C[C@@H](C#N)CNS(=O)(=O)Cc1ccc(Br)cc1 89901319 VPXSNTUDBXOCIU-VIFPVBQESA-N 317.208 2.028 30 40 DEEB COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccnc3)cnc12 532448 SVXAVGOMBNBGFV-AWQFTUOYSA-N 319.324 2.164 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101114105 JUDYCZJTGIMVGQ-YXAMBPQSSA-N 323.348 2.480 30 40 DEEB Cc1cc2ncn(C[C@@H](O)CN(C)C[C@H](C)C#N)c2cc1C 106574193 KITHJYFRUZBWCM-DOMZBBRYSA-N 300.406 2.106 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(F)cc1 6308038 RXTPMSMNBCYLSH-CYBMUJFWSA-N 306.362 2.348 30 40 DEEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)N(C)c1ccccc1 7046091 VKUKYKPMFKBFHN-SNVBAGLBSA-N 313.386 2.074 30 40 DEEB COc1ccc(-c2ccc(/C=C/C(=O)NO)o2)cc1[N+](=O)[O-] 226290549 TUPAHSTYNIRMFN-QPJJXVBHSA-N 304.258 2.382 30 40 DEEB C=C[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC 95459584 IVAWMVMXAVBVGC-GTNSWQLSSA-N 314.385 2.499 30 40 DEEB CCOc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1OC 19152640 CXPLXWDKZAXULG-UHFFFAOYSA-N 324.340 2.490 30 40 DEEB CN(C)/C=N/c1scc[n+]1CC(=O)c1cccc([N+](=O)[O-])c1 4276877 HZOROOQRZHPPSS-UHFFFAOYSA-N 319.366 2.048 30 40 DEEB Cc1cc(C)c(C#N)c(N2CC[C@H](C(=O)NC(C)(C)C)C2)n1 1889070301 WYFKDHDAHFXYGM-ZDUSSCGKSA-N 300.406 2.311 30 40 DEEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(-c2ccccc2F)c1 78949048 INPTZDQSWQZOPA-MWLCHTKSSA-N 323.349 2.313 30 40 DEEB CC[C@H](C)n1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 788951 FUCMLPGJXXHEMO-NSHDSACASA-N 307.357 2.280 30 40 DEEB Cc1cc(CN2CCN(c3cccc(F)c3C#N)CC2)on1 54369351 POPVCEIDDKUSBK-UHFFFAOYSA-N 300.337 2.316 30 40 DEEB C/C(=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCC(C)C 104065669 WBIHXIZTRSKEHF-RAXLEYEMSA-N 300.336 2.375 30 40 DEEB COc1ccc(-c2nc(C#N)c(N3CCCN(C)CC3)o2)cc1 61997238 GECVTLIRYBPZJG-UHFFFAOYSA-N 312.373 2.364 30 40 DEEB C[C@@H](C1CC1)N(C)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 58179282 OLCBMDIFVRWNDV-ZDUSSCGKSA-N 323.400 2.413 30 40 DEEB Cc1c(C(=O)OCC2(C#N)CCOCC2)cnn1C(C)(C)C 97056647 QOBRRCPYNIYAOG-UHFFFAOYSA-N 305.378 2.424 30 40 DEEB Cc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=S)cc2)cc1 59399042 QTUYFHRHUCVBLF-VCHYOVAHSA-N 313.382 2.381 30 40 DEEB CCN(CC)C(=O)CS/C(=N/c1ccccc1F)NC#N 2327678 PIGQHCMDPZJVGR-UHFFFAOYSA-N 308.382 2.485 30 40 DEEB C[C@@](C#N)(NC(=O)COC(=O)c1cc2ccccc2[nH]1)C1CC1 5037144 JTZYNPXYMFGYPE-KRWDZBQOSA-N 311.341 2.133 30 40 DEEB C#CCN(CC(=O)N(C)C(C)(C)C#N)Cc1ccc(F)cc1 65522819 PXXMHIJRAXHCTO-UHFFFAOYSA-N 301.365 2.021 30 40 DEEB C[C@@H](NCCCn1nc2ccccn2c1=O)c1ccc(C#N)cc1 97034512 CYRBXMWTDAOXLD-CQSZACIVSA-N 321.384 2.109 30 40 DEEB CS[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1N(C)C 95976758 MKRYKPCCNDCBFH-ZIAGYGMSSA-N 304.419 2.068 30 40 DEEB CCOc1cc(/C=N\NC(=N)S)cc(Br)c1O 31833845 FFLKJGTXAKFCKG-ACAGNQJTSA-N 318.196 2.341 30 40 DEEB N#Cc1ccc(OC[C@@H]2CN(CC3CC3)Cc3cncn3C2)nc1 96209168 RLLNHWCOVGLYMV-MRXNPFEDSA-N 323.400 2.071 30 40 DEEB CC(=N\Nc1cccc(F)n1)/C(=N/O)C(=O)Nc1ccccc1 100067139 RRYSGIDYPORIER-LNBBNAEASA-N 315.308 2.477 30 40 DEEB C[C@H](CC#N)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 53611427 LUGYWMVKFMIGEK-CYBMUJFWSA-N 321.808 2.165 30 40 DEEB N#Cc1ccsc1NC(=O)CCS(=O)(=O)c1ccccc1 4325665 VCSIPYWSNRCNBL-UHFFFAOYSA-N 320.395 2.422 30 40 DEEB CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1O 369492 IPHXMISRRDMDCJ-JQIJEIRASA-N 304.371 2.485 30 40 DEEB C=C(Cl)CNC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 13237478 QWJCIGZSSKWEAU-CYBMUJFWSA-N 321.764 2.215 30 40 DEEB C=C(C)CN(CC)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 66240519 MHPMODFFRVOHSN-UHFFFAOYSA-N 309.373 2.364 30 40 DEEB CNC(=O)[C@@H](C)CN(C)c1ccc(Br)cc1C#N 96008492 MJKASXKINJNCSG-VIFPVBQESA-N 310.195 2.139 30 40 DEEB CCN(CCC#N)C(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 84774708 SENMNUAGWUOGQY-GFCCVEGCSA-N 319.792 2.455 30 40 DEEB C=CCNC(=O)CNC1(c2ccc(Cl)cc2)CCOCC1 69876026 PIXPDGJHTNSFTK-UHFFFAOYSA-N 308.809 2.238 30 40 DEEB C#CCOc1cccc(NC(=O)[C@H](C(C)C)N2CCCC2=O)c1 71888138 FXJFLXUMSGQDRT-KRWDZBQOSA-N 314.385 2.284 30 40 DEEB CC(C)[C@@H](C#N)N1CCN(C(=O)CSCc2ccco2)CC1 95984519 YZNUDCKTRHXMDX-OAHLLOKOSA-N 321.446 2.205 30 40 DEEB Cn1cc(CN2CCC(/N=C(/O)C3CCCCC3)CC2)nn1 328858598 DPRNMRUSIKPOCS-UHFFFAOYSA-N 305.426 2.316 30 40 DEEB COC(=O)c1cccc(CSc2nc(C)c(C#N)c(N)n2)c1 225891216 JJRIGANNQKYUCM-UHFFFAOYSA-N 314.370 2.318 30 40 DEEB C=CCOc1ccc(NC(=O)C2(C)COC(C)(C)OC2)cn1 225915415 BIMKTMCWJXHRQV-UHFFFAOYSA-N 306.362 2.374 30 40 DEEB C=CCN1CCC2(CCN(C(=O)c3cccc(C)n3)CC2)C1=O 96046829 WZZGGOWLYFLBLI-UHFFFAOYSA-N 313.401 2.031 30 40 DEEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCC[C@H](O)C1 96346108 RRHJKFUWZMOIOS-LBPRGKRZSA-N 314.301 2.083 30 40 DEEB COc1ccc(S(=O)(=O)N(C)C2(C#N)CCC2)c(C)c1F 97114288 RYULOEFCXNKOHK-UHFFFAOYSA-N 312.366 2.210 30 40 DEEB Cc1cc(C)nc(N/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)n1 5697932 DIZSWDSSOHQTPI-UWONZBIMSA-N 314.345 2.391 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 169332662 UEYHCYAXVLPEAV-SGQDEFSQSA-N 310.353 2.226 30 40 DEEB CC(=O)NC1CC(C)(C)N(OC(=O)c2ccccn2)C(C)(C)C1 140501 IRPYRJYVSBNHJH-UHFFFAOYSA-N 319.405 2.311 30 40 DEEB COCCC/N=C(/NCc1ccccc1)NCc1cccnc1 78751926 CDGNZMYFCQMHKI-UHFFFAOYSA-N 312.417 2.354 30 40 DEEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1 8435953 GVRQNZWMCBUJIY-OAHLLOKOSA-N 319.320 2.183 30 40 DEEB CCN(CC)CC#CCN1C[C@@](C)(CCC#N)C(=O)C[C@@H]1C 24980878 YHKZBZYJJPBKQT-FUHWJXTLSA-N 303.450 2.305 30 40 DEEB COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1O 3347100 SRBIUYZVNZVDKP-VCHYOVAHSA-N 309.325 2.301 30 40 DEEB CCOC(=O)c1nnsc1/N=C/Nc1cccc(OC)c1 4476506 BKQMJVHMBAUBHB-UHFFFAOYSA-N 306.347 2.495 30 40 DEEB N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)O)cc2F)c1 76081906 OMTFCXMNHYFFEJ-UHFFFAOYSA-N 320.301 2.196 30 40 DEEB CC[C@H](C)n1nc(N/C(O)=N/[C@H]2CCc3c[nH]nc3C2)cc1C 329173805 ASBBKDPDZWGJOL-GWCFXTLKSA-N 316.409 2.769 30 40 DEEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccoc1)C2 96229886 SJESBQCUZZCDKI-KRWDZBQOSA-N 302.374 2.453 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccccc1 96042029 CJZBVWQPZRVEHL-XYJFISCASA-N 301.386 2.190 30 40 DEEB N#CCc1c(C#N)c(N)nc(N2CCc3ccccc3C2)c1C#N 25426721 XKLOCGWEZNGHAF-UHFFFAOYSA-N 314.352 2.036 30 40 DEEB C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2cccnc2)CC1 78787813 MYWAYOFOICEXAS-AWEZNQCLSA-N 302.422 2.482 30 40 DEEB N#Cc1c(F)cccc1N1CCN(C(=O)CC(F)(F)F)CC1 52716520 NFCUDBMMXHGQGD-UHFFFAOYSA-N 315.270 2.298 30 40 DEEB COc1ccc(CCN2C(=O)CCC3=C2CCC3=O)cc1OC 1581809 NHVOGZSCLSJGHO-UHFFFAOYSA-N 315.369 2.486 30 40 DEEB COc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1 6961809 YSHLONUCMRHBJP-RQZCQDPDSA-N 302.403 2.270 30 40 DEEB N#Cc1ccc(N2CC[C@H](CNc3ncccc3C#N)C2)nc1 65475326 OQNGKFBCYNCUMT-CQSZACIVSA-N 304.357 2.158 30 40 DEEB N#Cc1ccc(CCC(=O)N2CCN(Cc3ccco3)CC2)cc1 65514223 PHWQHOZEPWMYHX-UHFFFAOYSA-N 323.396 2.428 30 40 DEEB COC(=O)c1cc(CNC(=O)c2ccc(C#N)cc2)ccc1OC 6846337 GFSNTXBCLSUDBT-UHFFFAOYSA-N 324.336 2.283 30 40 DEEB C[C@@H](CC#N)N(C)C(=O)CCCNC(=O)NC1CCCCC1 69951856 DNTNFSZNPDGCDC-ZDUSSCGKSA-N 308.426 2.159 30 40 DEEB C=C[C@@H](C)[C@@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC 95459587 IVAWMVMXAVBVGC-PIGZYNQJSA-N 314.385 2.499 30 40 DEEB C=C(C)CN(C)C(=O)NCCNC(=O)c1ccc(Cl)cc1 95994838 SNEHORHJFGUBHJ-UHFFFAOYSA-N 309.797 2.287 30 40 DEEB C#CCOc1ccc2c(c1)C(=O)c1ccc(OCC#C)cc1C2=O 3843478 LULXBPPUEIGFFW-UHFFFAOYSA-N 316.312 2.486 30 40 DEEB biogenic CC#CCNC(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1 96497049 QVGHSYROZUIPSF-UHFFFAOYSA-N 314.311 2.272 30 40 DEEB CN1CCC[C@H](N2CCN(c3c(Cl)cccc3C#N)CC2)C1 96429513 DPCYDSBUOVBDRL-HNNXBMFYSA-N 318.852 2.428 30 40 DEEB C=CCO[C@H]1C[C@@H]2CN(Cc3ccc(OC)cc3)CCN2C1 247900050 QHPFONJOGNFYON-AEFFLSMTSA-N 302.418 2.156 30 40 DEEB C=C(Br)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 50758405 XXQWGAWUZARBEC-UHFFFAOYSA-N 316.151 2.484 30 40 DEEB CN(Cc1ccccc1N1CCOCC1)c1ccc(C#N)cn1 12565022 KDJKQNMPFFUWNI-UHFFFAOYSA-N 308.385 2.426 30 40 DEEB C/C(=C\C(O)=N\S(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1 48470695 YGFLWBSFIFPDGC-CSKARUKUSA-N 323.370 2.459 30 40 DEEB CC(C)(C)Cc1noc2ncc(/C(O)=N/S(C)(=O)=O)cc12 63234212 MJYOCRDIFULKIG-UHFFFAOYSA-N 311.363 2.076 30 40 DEEB C[C@@H](Oc1ccccc1C(N)=O)C(=O)Nc1cccc(C#N)c1 5346778 LAGQUMNFNSFLTE-LLVKDONJSA-N 309.325 2.063 30 40 DEEB CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 4600845 AYXVOMORPYSBRU-DHYBNWAYSA-N 323.396 2.284 30 40 DEEB C#Cc1cccc(N(CC(=O)NCCC#N)Cc2ccco2)c1 69592153 QBPLUHZHYIKDCT-UHFFFAOYSA-N 307.353 2.297 30 40 DEEB C=CCOc1ccc(/C=N\N2C(=O)CSC2=S)cc1OC 409326414 BMEXQCVFACYQQN-NVNXTCNLSA-N 322.411 2.454 30 40 DEEB COc1cccc(C#CCOC(=O)c2c(C)nn3cccnc23)c1 75094072 LFQRHDAONQBSPD-UHFFFAOYSA-N 321.336 2.255 30 40 DEEB N#CCc1ccc(OCCN2CCN(c3ccncc3)CC2)cc1 89783461 GNNJDDQSFZRTSR-UHFFFAOYSA-N 322.412 2.349 30 40 DEEB Cn1c(CO)cnc1SCCCOc1cccc(C#N)c1 89741144 CPGOAUGMSFMPIX-UHFFFAOYSA-N 303.387 2.345 30 40 DEEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc2c1OCO2 409093695 ALBATAYQTSGNON-FRKPEAEDSA-N 316.273 2.173 30 40 DEEB N#Cc1cc(Cl)ccc1N1CCC[C@H](N2CCNC2=O)C1 79311241 MKMUCTIAKZRXNC-ZDUSSCGKSA-N 304.781 2.206 30 40 DEEB COC(=O)COc1cccc(NC(=O)c2ccc(C#N)cc2)c1 40082734 OZDJGXINVDIJOG-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB C=CCOCc1cncc2c1CCN(C(=O)N1CCCC1)C2 96189376 ZEVWNEQXVMNQHF-UHFFFAOYSA-N 301.390 2.358 30 40 DEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1ccsc1 96186263 GQJVMPVSEYPULA-ZIAGYGMSSA-N 304.415 2.069 30 40 DEEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccsc1 90730881 OUAGSUVYAGSFMP-UHFFFAOYSA-N 315.350 2.289 30 40 DEEB N#C[C@@]1(NC(=O)c2ccn(-c3cccc(F)c3)n2)CCSC1 67841738 JVXBYYFRQFSYEV-HNNXBMFYSA-N 316.361 2.140 30 40 DEEB C[C@H]1CN(c2ccc(CNCc3ccc(C#N)cc3)cn2)CCO1 48713785 AXPSJJPBVUYOJH-HNNXBMFYSA-N 322.412 2.468 30 40 DEEB C=CCNC(=O)[C@H](C)Nc1ccc(OCC(F)(F)F)nc1 56156066 UNYVVRBFVJHNAN-VIFPVBQESA-N 303.284 2.125 30 40 DEEB CSC[C@H](C)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 195530279 MZFGAUZFNSRRJI-HOCLYGCPSA-N 317.458 2.222 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1 12532553 UAJCXDLURPNLKN-UHFFFAOYSA-N 302.311 2.057 30 40 DEEB O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)n1nnnc1N2 12348973 JICDWVZSYJNFPF-CYBMUJFWSA-N 301.737 2.349 30 40 DEEB N#C[C@@H](C(=O)c1cccc(-n2cccn2)n1)c1ccc(F)cn1 78984833 GNBPFWWTTGLQNR-GFCCVEGCSA-N 307.288 2.291 30 40 DEEB C#CCNC(=O)c1ccc(NCc2c(C)cc(C)nc2OC)nc1 79031146 GKFTVPNSRBONOE-UHFFFAOYSA-N 324.384 2.077 30 40 DEEB CCC[C@@H](C#N)NC(=O)c1sc(-c2cnn(C)c2)nc1C 79361696 QWIHPWYYFIXIPG-NSHDSACASA-N 303.391 2.274 30 40 DEEB C#CCOc1ccc(C[C@H]2SC(=S)N(CC)C2=O)cc1 6953007 APINLDMLQHDOAX-CYBMUJFWSA-N 305.424 2.490 30 40 DEEB N#Cc1cnn(C(=O)c2cc(-c3cccc(Cl)c3)no2)c1N 58290249 AGYZNJOAOZULLO-UHFFFAOYSA-N 313.704 2.334 30 40 DEEB Oc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1O 4476772 BLIMPWUONVDHKB-RQZCQDPDSA-N 307.313 2.396 30 40 DEEB C#CCNC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 14167458 HTOPYOXUBKWKEO-UHFFFAOYSA-N 308.337 2.311 30 40 DEEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1O 409067438 DBYGQQIRYRTSPA-UHFFFAOYSA-N 320.341 2.249 30 40 DEEB CC#CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)cc1 97164693 AROUYUOMPNOIHE-KBPBESRZSA-N 301.390 2.445 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/c2cccc([N+](=O)[O-])c2O)nc1 409074759 VJKYAYKCQPBGLP-MKMNVTDBSA-N 303.234 2.050 30 40 DEEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccccc1Cl 102430468 APJADIYOAZIJRN-SRXBQZRASA-N 309.749 2.271 30 40 DEEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccc(Cl)cc1 102437120 PAQSKZORHLFIQJ-SRXBQZRASA-N 309.749 2.271 30 40 DEEB Cc1sc(NC(=O)CCNC(=O)[C@H]2C[C@H]2C)c(C#N)c1C 33150902 JOWCDHQNIJYACA-KCJUWKMLSA-N 305.403 2.337 30 40 DEEB COc1ccc([C@@H]2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1 808821 JYJFTPGDAAZCIT-CYBMUJFWSA-N 316.313 2.221 30 40 DEEB CCOC(=O)CN(C)C/C(O)=N/c1nc2ccccc2s1 50067026 PIALILNJZFJCAS-UHFFFAOYSA-N 307.375 2.379 30 40 DEEB CN(CC#N)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 58156465 KFJZLNHNQIQHJR-UHFFFAOYSA-N 323.331 2.398 30 40 DEEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(C(N)=O)cc1 29055005 OPWFZPAUQFXXAB-NSHDSACASA-N 309.325 2.063 30 40 DEEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)C2=CCCC2)cc1 95415157 RBTFDTZSCGQPLU-UHFFFAOYSA-N 320.414 2.341 30 40 DEEB Cc1cc([N+](=O)[O-])ccc1OCC(=O)N[C@@](C)(C#N)C(C)C 95438572 WMMCVGPZLCSGNA-HNNXBMFYSA-N 305.334 2.337 30 40 DEEB Cc1c(/C(O)=N/S(C)(=O)=O)cnn1-c1ccccc1Cl 78995142 MTQRCOHMOLYCHU-UHFFFAOYSA-N 313.766 2.098 30 40 DEEB COc1ccc(C#N)cc1CN1CCC[C@@H]1c1ccc(O)nn1 528793061 LHDMZOOOGKVDFF-OAHLLOKOSA-N 310.357 2.400 30 40 DEEB C=CCN(Cc1cc(Br)ccc1F)C(=O)[C@H](C)N 96481225 ONOSLHOIOXRWRZ-VIFPVBQESA-N 315.186 2.450 30 40 DEEB COc1ncnc2c1CN(CCCOc1ccc(C#N)cc1)CC2 97201799 VJZVVEBQJJUTLX-UHFFFAOYSA-N 324.384 2.184 30 40 DEEB C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)n1 5631253 AZOLZZVRROZGBK-UHFFFAOYSA-N 307.448 2.026 30 40 DEEB CC(/C=C/c1ccc(C)cc1)=N\c1nnc(S(N)(=O)=O)s1 5543083 HHLFSGIVNXCOPM-GQPSQLHCSA-N 322.415 2.300 30 40 DEEB COc1ccc(S(=O)(=O)O/N=C2/C=CC(=O)C(C)=C2C)cc1 1802644 XEKBZFRBAZYQLY-PEZBUJJGSA-N 321.354 2.232 30 40 DEEB CCCCC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47460837 ZKCKSGLDOGYAKR-UHFFFAOYSA-N 302.378 2.262 30 40 DEEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(N)=O)c1 4714716 OYBMWAADGKMVPE-NUEKZKHPSA-O 319.425 2.077 30 40 DEEB CN(C)C(=NCCc1cc(Cl)c2c(c1)OCCO2)N(C)C 97001222 AGEOMHCYPLSAHV-UHFFFAOYSA-N 311.813 2.133 30 40 DEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c[nH]c3ccccc13)[C@H]1C=C[C@H]2C1 104573879 QPZQRRFEGPFOGO-UBZWEWJISA-N 305.337 2.309 30 40 DEEB C=CCNC(=O)N1CCC(C(=O)c2ccc(OC)cc2)CC1 45112376 XFEHZQYEFGQIGX-UHFFFAOYSA-N 302.374 2.486 30 40 DEEB N#Cc1cccnc1N1CCN(c2oc(C3CC3)nc2C#N)CC1 71805647 LXGYTPBVCUIEBY-UHFFFAOYSA-N 320.356 2.017 30 40 DEEB CC(C)C[C@@H](C#N)NC(=O)c1csc(-c2cnn(C)c2)n1 69700600 GQYRTFFJSKUNOI-NSHDSACASA-N 303.391 2.212 30 40 DEEB N#CCNC(=O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2 95401844 JTTSCURGLSKQKS-UHFFFAOYSA-N 317.732 2.360 30 40 DEEB O=S(=O)(/N=C(\O)c1scnc1C1CC1)c1cccnc1 89964188 HYVSZTWBTBSKLZ-UHFFFAOYSA-N 309.372 2.109 30 40 DEEB N#C[C@@H](C(=O)c1csc(-c2cnccn2)n1)c1ccccn1 76020517 BRKUERONKISTOZ-SNVBAGLBSA-N 307.338 2.485 30 40 DEEB Cc1ccc(/C(O)=N/S(=O)(=O)c2cnn(C)c2)cc1Cl 78410966 XJYLNQGQONMGQA-UHFFFAOYSA-N 313.766 2.075 30 40 DEEB C#Cc1cccc(N(C)C(=O)CNC(=O)c2ccccc2OC)c1 97096018 LOAGVSYAVXDTTD-UHFFFAOYSA-N 322.364 2.069 30 40 DEEB C[C@H](NC(=O)N(C)C[C@@H]1CCC[C@H]1O)c1cccc(C#N)c1 242191398 XFFANPDHBCAZFH-VBNZEHGJSA-N 301.390 2.422 30 40 DEEB Cc1nc(C)n(C[C@@H]2CCCN(C[C@H](C#N)CCC#N)C2)n1 69740013 VYZJWRTXAXXBOV-JKSUJKDBSA-N 300.410 2.051 30 40 DEEB CC1=CC(=O)/C(=C(/C)Nc2ccc(C(=O)N(C)C)cc2)C(=O)O1 101638629 LYEJZCGFSMZDNM-RVDMUPIBSA-N 314.341 2.104 30 40 DEEB Cc1csc(=O)n1CCC(=O)N[C@@H](C)c1ccc(C#N)cc1 31433991 VJUFXJWQRQSXRX-LBPRGKRZSA-N 315.398 2.357 30 40 DEEB N#CC1(NC(=O)Cn2nnc(-c3ccccc3)n2)CCCCCC1 40490037 YDGWRYXSBUXIKW-UHFFFAOYSA-N 324.388 2.073 30 40 DEEB N#CCc1ccccc1C(=O)OCC(=O)NCc1cccs1 22558416 ILDMXFZFYBSTBR-UHFFFAOYSA-N 314.366 2.287 30 40 DEEB COc1ccc(CCC(=O)N(CC#N)C2CC2)c(OC)c1OC 58392255 FJGJKWXOIFXJMS-UHFFFAOYSA-N 318.373 2.160 30 40 DEEB C=CCN1CCC(NC(=O)N(C)CCOc2ccccc2)CC1 72270234 INSQBGNNQXVFAJ-UHFFFAOYSA-N 317.433 2.357 30 40 DEEB CSC[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1 67000951 UCXQIHLTNKVEAW-MRVPVSSYSA-N 318.376 2.239 30 40 DEEB Cc1cc(S(=O)(=O)Nc2n[nH]cc2C#N)c(Cl)cc1F 91052367 PVZFREXPICHHPL-UHFFFAOYSA-N 314.729 2.183 30 40 DEEB CCN(CC#N)C(=O)[C@H](NC(=O)c1ccc(C)cc1)C(C)C 68916145 VRHUPLWVIXMCSR-OAHLLOKOSA-N 301.390 2.122 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)c(F)c1 409208467 BVKPSRPHLCWVHE-UHFFFAOYSA-N 312.300 2.171 30 40 DEEB C/N=C(/NCc1ncnn1C)N[C@H](C)c1cccc2ccccc12 86652173 PRMHVYHVJLACIJ-CYBMUJFWSA-N 322.416 2.395 30 40 DEEB N#Cc1cccc(C(=O)N2CCC(N3CCCCC3=O)CC2)c1 84364043 SFGGNHMIFQOGOJ-UHFFFAOYSA-N 311.385 2.175 30 40 DEEB C/N=C(\NCc1cccc(NC(C)=O)c1)NCc1ccco1 95349746 HEIPLRKYBBFRPV-UHFFFAOYSA-N 300.362 2.103 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)CCC2 5308329 HFMKRHFNNIMBHQ-INIZCTEOSA-N 320.414 2.448 30 40 DEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(C#N)cc1 8254607 VHLHAYHHIVAMNP-YQQAZPJKSA-N 324.453 2.188 30 40 DEEB biogenic,in-vitro COC(=O)c1ccc(NCC(=O)NC2(C#N)CCCC2)c(C)c1 25524312 IGXHTNAEFZKWOL-UHFFFAOYSA-N 315.373 2.146 30 40 DEEB N#Cc1ncn(Cc2csc(COc3ccc(F)cc3)n2)n1 44894819 YFUFZTAMIYQQHV-UHFFFAOYSA-N 315.333 2.373 30 40 DEEB N#C[C@@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1 4164209 YYTNTCHZIPXYQM-CYBMUJFWSA-N 321.384 2.116 30 40 DEEB Cn1cc(N2CCC[C@@H](NC(=O)Nc3cccc(C#N)c3)C2)cn1 98014219 JVPRARACLVMGCA-OAHLLOKOSA-N 324.388 2.082 30 40 DEEB CCOC(=O)c1c(Cn2cnc(C#N)n2)nc2ccccc2c1C 330031640 BQAGCSJVSNQEDZ-UHFFFAOYSA-N 321.340 2.231 30 40 DEEB N#Cc1ccc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)cn1 97227887 RJZSRDZBPSAUAN-OALUTQOASA-N 320.396 2.043 30 40 DEEB CCOc1ccc(Br)cc1/C=N/N=C(/N)S 6079189 HSDBCFKGFUSUCH-AWNIVKPZSA-N 302.197 2.426 30 40 DEEB N#Cc1c(N)nc2c(c1N)[C@H](C(C#N)C#N)c1ccccc1O2 18276498 NZIXTYUXMDMQMG-GFCCVEGCSA-N 302.297 2.019 30 40 DEEB CCOC(=O)C1=C(C)N/C(=C/c2c(OC)cccc2OC)C1=O 6308793 IQZFKSQGWNCBMP-FMIVXFBMSA-N 317.341 2.054 30 40 DEEB N#C[C@@H]1C2[C@@H]3[C@H]4C5[C@@H]([C@@H]2C53Br)C14Br 100716976 VXIBBDPFXBILQQ-ANAAWUKTSA-N 300.981 2.159 30 40 DEEB C[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(C#N)cc1 6082248 GJVFGBSQPPNSBN-LBPRGKRZSA-N 324.336 2.235 30 40 DEEB COC(=O)c1sccc1NS(=O)(=O)c1ccc(C#N)cc1 7709013 HGEKJLVCJHCEJK-UHFFFAOYSA-N 322.367 2.207 30 40 DEEB CO/N=C/C(=C\N(C)C)S(=O)(=O)c1ccc(Cl)cc1 20366326 UPYNMKHOVYVFIP-VQHXNPGESA-N 302.783 2.149 30 40 DEEB Cc1ncc2c(n1)CCC[C@H]2NC(=O)COc1ccccc1C#N 72242526 JJWFDVKBNWCDQK-MRXNPFEDSA-N 322.368 2.229 30 40 DEEB C=CCn1c(CCNC(=O)CCC[C@@H](C)O)nc2ccccc21 41146076 YOAIRGHPDDNFGT-CQSZACIVSA-N 315.417 2.432 30 40 DEEB CCO[C@@H]1C[C@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 96419807 RFOYJYTYKARITD-UONOGXRCSA-N 314.451 2.290 30 40 DEEB C#CCNC(=O)[C@H](CCOC)Cc1cccc(Br)c1 96420621 LXKLDGJMKHYBPT-CYBMUJFWSA-N 324.218 2.394 30 40 DEEB CCN(CCO)C(=O)c1ccc(COc2ccccc2C#N)o1 97478027 NBHZHSOGMZCUDG-UHFFFAOYSA-N 314.341 2.185 30 40 DEEB CC(C)(C)c1ccc(N2CCN(c3ncccc3C#N)CC2)nn1 1775973141 IOEUQLCUZCFCCA-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB CC1(C)C[C@]2(C)O/C(=N\Br)[C@]1(C#N)C2(C#N)C#N 100077672 JFULWUISSJWHMS-DVPVLUBQSA-N 307.151 2.457 30 40 DEEB CC1(C)OC(C)(C)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O 4574429 DUBVOQNSSKIHGG-LCYFTJDESA-N 303.358 2.091 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C 101372591 CKXMVPFOSFVKCJ-SNVBAGLBSA-N 323.274 2.266 30 40 DEEB C[S@](=O)C[C@H](NC(=O)c1sccc1C#N)c1ccccc1 78972196 DKFIWYHPGHXOJD-YEJXKQKISA-N 318.423 2.469 30 40 DEEB O=C1/C(=N\NC(=S)NCc2ccccc2)Nc2ccccc21 6864189 LWUIDSUSCHRRDM-UHFFFAOYSA-N 310.382 2.273 30 40 DEEB C[C@H](C#N)CN(C)C(=O)NC[C@H](c1ccco1)N1CCCC1 43167272 RPJMUJOPAYCNSF-ZIAGYGMSSA-N 304.394 2.218 30 40 DEEB N#Cc1ccc(CN2C(=O)c3ccccc3CS2(=O)=O)cc1 58299191 WOHOZOUSMULSPR-UHFFFAOYSA-N 312.350 2.044 30 40 DEEB COc1ccc(OC)c(/C=N/N=C2\C(=O)Nc3ccccc32)c1 4590790 LJOCDIIVJYTBIV-VCHYOVAHSA-N 309.325 2.479 30 40 DEEB C[C@@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1 95953616 APLOLGHMNRVBPT-ZDUSSCGKSA-N 319.430 2.352 30 40 DEEB CS[C@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1CC(C)C 62716462 NPKYONVXYURUGK-HNNXBMFYSA-N 313.419 2.170 30 40 DEEB CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(C#N)ccn2)C1 40434859 AIYULLLBUNCRBW-ZDUSSCGKSA-N 302.378 2.447 30 40 DEEB C=C(Cl)CN1CCO[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C1 96473850 SZHKOUQQFILSNG-NWDGAFQWSA-N 304.818 2.353 30 40 DEEB CN1Cc2sc3c(c(N=[N+]=[N-])nc4nnnn43)c2CC1(C)C 19720147 MTTOMBUOZCECTB-UHFFFAOYSA-N 315.366 2.442 30 40 DEEB CCOC1(OCC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@]12C#N 93612 MHKZZGLGCXSEEQ-CABCVRRESA-N 302.378 2.068 30 40 DEEB Cc1oc(C)c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1C 30939738 OCXMNFURTMTZMQ-UHFFFAOYSA-N 324.384 2.434 30 40 DEEB CCn1c(=O)c(/C=N/C2=NCCS2)c(O)c2ccccc21 100192903 RWMWHLBNEOBGNT-RQZCQDPDSA-N 301.371 2.249 30 40 DEEB Cc1csc(=O)n1CCC(=O)OCc1cccc(C#N)c1 12737188 PQEJNNZNQWRMIA-UHFFFAOYSA-N 302.355 2.223 30 40 DEEB N#Cc1ccccc1CN1CCC(OC(=O)C2=COCC2)CC1 95404951 ADMPNVBBIWRHAZ-UHFFFAOYSA-N 312.369 2.370 30 40 DEEB C=CCn1c(S[C@@H](C)C(N)=O)nc2ccc(Cl)cc2c1=O 3369987 KLMDDZRRHQLVEE-QMMMGPOBSA-N 323.805 2.202 30 40 DEEB COC(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 5170061 XTDZJFXHHMUKNS-UHFFFAOYSA-N 316.357 2.195 30 40 DEEB C=CCCO[C@@H](C)C(=O)NCCc1ccc2c(c1)OCCO2 65541213 VSFDKZFDYRJUNN-ZDUSSCGKSA-N 305.374 2.098 30 40 DEEB CC1=C(C(=O)N[C@@]2(C#N)CCSC2)Cc2ccccc2O1 96444524 JRXDWJOUIFWMAI-MRXNPFEDSA-N 300.383 2.411 30 40 DEEB N#CCc1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)c1 97017928 HLNQHEPBRBNNGN-KRWDZBQOSA-N 320.348 2.404 30 40 DEEB CS(=O)(=O)c1cnc(S)c(C#N)c1-c1cccc(F)c1 95097902 BAKXWBLJHHGHOD-UHFFFAOYSA-N 308.359 2.452 30 40 DEEB C[C@@H](Cc1ccccc1F)/C(O)=N/S(=O)(=O)N1CCCC1 96416165 ZEPAWVYWBBADFW-NSHDSACASA-N 314.382 2.301 30 40 DEEB CN1CCC(N(C)CCN(C)Cc2cc(F)ccc2C#N)CC1 96490446 DIYSYTQSLMOXHI-UHFFFAOYSA-N 318.440 2.155 30 40 DEEB COCC[C@@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575403258 HASUEODHYFAFAC-CQSZACIVSA-N 314.385 2.216 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2 6043559 BIMCOSSXWSWJTO-LBPRGKRZSA-N 324.336 2.371 30 40 DEEB N#CCC[C@@H](C#N)CN1CCN(C(=O)c2ccccc2F)CC1 40497407 IEZJTNRDRGGHTG-AWEZNQCLSA-N 314.364 2.027 30 40 DEEB O=S(=O)(/N=C(\O)C1(c2ccc(F)cc2)CCC1)c1cnc[nH]1 79101491 ZFXVLSYVSKOZJM-UHFFFAOYSA-N 323.349 2.316 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 4540455 SNAVIPVLULBGKZ-HNNXBMFYSA-N 303.358 2.316 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(OC)c1 4540462 GXHLVKCPGZBKQB-OAHLLOKOSA-N 319.357 2.016 30 40 DEEB COc1ccccc1C1CC(=O)C(=C2NCCS2)C(=O)C1 20800960 GBDNEQPWZVNFNQ-UHFFFAOYSA-N 303.383 2.259 30 40 DEEB N#CC1(C#N)[C@@H]2c3ccccc3[C@@H]3C=C[C@H]([C@@H]2C3=O)C1(C#N)C#N 104283553 XHBKPFKUYZMYPO-XUWVNRHRSA-N 310.316 2.319 30 40 DEEB N#CC1(NC(=O)C(=O)c2ccc(Br)cc2)CCC1 72570572 ZVYRNWXTNIEGAL-UHFFFAOYSA-N 307.147 2.194 30 40 DEEB CCN(CCC#N)CN1C(=O)[C@@H](C)N(c2ccccc2)C1=O 58244062 QFFPDYDSJBLZEM-CYBMUJFWSA-N 300.362 2.037 30 40 DEEB Cc1nc(-c2ncccn2)sc1C(=O)N(C)C1(C#N)CCC1 58421379 PIKODHKAHCXTRL-UHFFFAOYSA-N 313.386 2.427 30 40 DEEB CCO[C@@H]1C[C@H](N/C(=N\C)NCc2noc(C)n2)C1(CC)CC 104315654 RQZSUSSSCZRLOI-QWHCGFSZSA-N 323.441 2.027 30 40 DEEB Cc1c(OCC(=O)N[C@](C)(C#N)C2CC2)cccc1[N+](=O)[O-] 48355981 ZUIHMTMIJDMYOS-OAHLLOKOSA-N 303.318 2.091 30 40 DEEB C#CCOc1cc(F)ccc1NC(=O)CN(C)[C@H]1CCSC1 96485263 OJBFWLSBCZEEMF-ZDUSSCGKSA-N 322.405 2.214 30 40 DEEB C#CCNC(=O)c1ccc(=O)n(CCc2ccccc2Cl)c1 95406755 QEHXTZVKBMXKIH-UHFFFAOYSA-N 314.772 2.107 30 40 DEEB O=C(C#Cc1ccccc1)NCc1cc(=O)[nH]c2ccccc12 85291224 IXIVBOPLUBGYTQ-UHFFFAOYSA-N 302.333 2.196 30 40 DEEB C=CCOc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407424 UARQVCPVYVEEKK-MGBSGCIJSA-N 322.364 2.392 30 40 DEEB N#CC1(C(=O)N[C@@H]2CCN(c3ccccc3F)C2=O)CCCC1 78997864 WVFCWVIFHSMZAB-CYBMUJFWSA-N 315.348 2.131 30 40 DEEB COc1ccc2ncc(C#N)c(N3CCC(C(=O)O)CC3)c2c1 71328693 STSPIVBJVBDUQW-UHFFFAOYSA-N 311.341 2.416 30 40 DEEB N#CCN(CC(F)(F)F)S(=O)(=O)c1cccc(Cl)c1 95995661 MZXOGRJIWIHXGV-UHFFFAOYSA-N 312.700 2.417 30 40 DEEB N#Cc1ccc(C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)cc1 240122478 VZVOEQATPZSELC-WKILWMFISA-N 322.368 2.468 30 40 DEEB C=CCNC(=O)CSc1nncn1-c1cccc(Cl)c1 12597947 DDTBYUTUIJIHPS-UHFFFAOYSA-N 308.794 2.315 30 40 DEEB C[C@H]1C[C@H](C)CCN1CCS(=O)(=O)c1ccc(C#N)cc1 107149598 ZDHRNWFLBGNUCG-KGLIPLIRSA-N 306.431 2.452 30 40 DEEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1cccnc1 104237949 DBFGRTWTNAULSK-NTUHNPAUSA-N 310.269 2.121 30 40 DEEB CCN1c2ccccc2N(C(C)=O)[C@H]2C(C(C)=O)=C(C)O[C@@H]21 4624677 GBFDPDOVXFLHMY-IRXDYDNUSA-N 300.358 2.467 30 40 DEEB N#Cc1nc(-c2ccccc2)oc1NCCCN1CCOCC1 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DEEB CS(=O)(=O)Nc1cccc(CNCc2cccc(C#N)c2)c1 40040196 RQZDJSGZFQQFDC-UHFFFAOYSA-N 315.398 2.220 30 40 DEEB C=CCCC(=O)N[C@@H](C(=O)OC)c1ccc(OC)c(OC)c1 75147787 GWDOUGGRSFKQBY-OAHLLOKOSA-N 307.346 2.000 30 40 DEEB COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(C)cc(C)n2)c1O 1308890 FKUVDJLRVFSVTQ-VIZOYTHASA-N 317.305 2.162 30 40 DEEB CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C 67171 YWJYAWQVXOGURC-UHFFFAOYSA-N 300.387 2.107 30 40 DEEB COc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1C 69321709 BIPHCJWTYYNEQG-UHFFFAOYSA-N 308.403 2.318 30 40 DEEB Cc1ncc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)s1 71803791 HFEIOYFFTQLQKU-UHFFFAOYSA-N 300.336 2.284 30 40 DEEB CC[C@H](/N=C(/O)N1CC[C@H]2[C@@H](C1)N=C(O)N2C)c1ccccc1 329115417 IECOVZSZNZWAGZ-ZNMIVQPWSA-N 316.405 2.354 30 40 DEEB C=CCn1c2c(ccc1=O)CCN(C(=O)NC1CCCC1)CC2 96196684 ZFBOFZXCXRDWQX-UHFFFAOYSA-N 315.417 2.087 30 40 DEEB N#Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCO2 74932489 DODYRMMXJRMPRL-UHFFFAOYSA-N 302.311 2.088 30 40 DEEB CCOC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 21687860 QZPOVYLKRIBLFL-KRWDZBQOSA-N 318.373 2.297 30 40 DEEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)N1CCCCC1 40554230 QXLLHBXRJJFBGE-LLVKDONJSA-N 302.334 2.279 30 40 DEEB N#Cc1ccccc1NC(=O)CCSc1nnnn1C1CC1 23198259 YGDCKFNOAQAAOH-UHFFFAOYSA-N 314.374 2.001 30 40 DEEB C#CCOc1ccc(C[C@H]2SC(=O)N(CC)C2=O)cc1OC 6952902 JZRCPPRTVIBIKS-CQSZACIVSA-N 319.382 2.334 30 40 DEEB COc1cccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c1 25561533 JMSASVBJYMALPC-UHFFFAOYSA-N 304.313 2.225 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)c1ccnc(-n2ccnc2)c1 58091433 KJNHPLMCRRSVLG-UHFFFAOYSA-N 317.352 2.411 30 40 DEEB CCN(CC(=O)Nc1ccc(OC)cc1)c1ncccc1C#N 12876701 OBUXDEYBXUDWOP-UHFFFAOYSA-N 310.357 2.427 30 40 DEEB Cc1ccc(C2=[N+]([O-])[C@]3(CCCC/C3=N\O)N(O)C2(C)C)o1 13098286 DRHZEMHEGIGUOT-XYGUXCPDSA-N 307.350 2.471 30 40 DEEB CCOC(=O)c1nnsc1N/N=C/c1ccccc1OC 4478121 IYNSEKIEMUEIPD-RIYZIHGNSA-N 306.347 2.169 30 40 DEEB Cn1cnc2cc(/C(O)=N/S(=O)(=O)CC3CCCC3)ccc21 96494978 HVKGSQGOYTWUBE-UHFFFAOYSA-N 321.402 2.398 30 40 DEEB N#Cc1ccc(C(=O)NCCN2CCc3ccccc3C2)cc1 31338036 UANLQOAYTWDPAK-UHFFFAOYSA-N 305.381 2.346 30 40 DEEB COC(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 25076144 JHQBZSOESRMOCB-UHFFFAOYSA-N 308.337 2.317 30 40 DEEB Cn1c(=O)n(CCC(=O)Nc2ccc(C#N)cc2)c2ccccc21 11367358 HDXORQFJHVJYAC-UHFFFAOYSA-N 320.352 2.240 30 40 DEEB CC(C)=C[C@H]1[C@H](/C(O)=N/S(=O)(=O)c2cnn(C)c2)C1(C)C 48648102 WDUOHRGZKCNKAV-NWDGAFQWSA-N 311.407 2.304 30 40 DEEB C[C@@H](O)CN1CCC(CN(C)Cc2ccc(F)cc2C#N)CC1 69974054 KGFIEXWOJOBOLL-CQSZACIVSA-N 319.424 2.222 30 40 DEEB CCCCCCCNC(=O)c1c(O)n2cc(C)ccc2nc1=O 226821856 LXCDSDWOZBNZHW-UHFFFAOYSA-N 317.389 2.409 30 40 DEEB Cc1cc(C)c(N2CC[C@H](Nc3cnc(C#N)cn3)C2=O)c(C)c1 225593140 WNAADLVVROAFJP-HNNXBMFYSA-N 321.384 2.491 30 40 DEEB CCCC/C(O)=N/S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] 48566304 WWCKVFUAECVDJF-UHFFFAOYSA-N 316.335 2.439 30 40 DEEB COc1ccccc1C[C@H](C)CC(=O)N[C@@H](C#N)[C@@H]1CCOC1 78656141 WTDBSYWHBGPWSW-IMJJTQAJSA-N 316.401 2.309 30 40 DEEB C=CCn1c(O)c(CN2CCC[C@H](C)C2)c(C)c(C#N)c1=O 19973711 BQZOXFHOUBQPPD-LBPRGKRZSA-N 301.390 2.152 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3csc(C)n3)[C@H]2C1 1565554628 WAIDUSLIRMFAOA-QEJZJMRPSA-N 322.430 2.274 30 40 DEEB Cc1cc(NC(=O)Nc2sc3c(c2C#N)CCNC3)no1 50076297 IVPDBHTWPOADQQ-UHFFFAOYSA-N 303.347 2.206 30 40 DEEB N#C[C@@H](NC(=O)c1c[nH]c(-c2cccc([N+](=O)[O-])c2)n1)C1CC1 97108998 IJSSBMFUCJOJHT-GFCCVEGCSA-N 311.301 2.017 30 40 DEEB C#CCNC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C1CC1 36393214 KAMKQGJOVRAPOQ-UHFFFAOYSA-N 310.319 2.419 30 40 DEEB C=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1 4498396 CUYVUKNXPRMUFB-ZDUSSCGKSA-N 302.374 2.447 30 40 DEEB CCc1cnc(CCNS(=O)(=O)c2cccc(C#N)c2)s1 96428658 LGJYTCOGAPBLTM-UHFFFAOYSA-N 321.427 2.098 30 40 DEEB Cc1csc([C@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1 75138366 ZLFRENIXWLLWRS-SNVBAGLBSA-N 312.354 2.122 30 40 DEEB CC1(C)C[C@H](NCC(=O)Nc2sccc2C#N)C(C)(C)O1 132593602 QFEMRPIYXUAWRA-NSHDSACASA-N 307.419 2.494 30 40 DEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)COC 225653599 VTYBBHMDSNFEJN-MELADBBJSA-N 313.806 2.397 30 40 DEEB CCn1nc(-c2nccs2)cc1B1OC(C)(C)C(C)(C)O1 536949359 CNOODEAUHJTXNF-UHFFFAOYSA-N 305.212 2.326 30 40 DEEB N#CCc1cccc(C(=O)OCCNC(=O)c2ccccc2)c1 96442816 UOAQTTZNCITJCP-UHFFFAOYSA-N 308.337 2.339 30 40 DEEB N#Cc1ccc(COC(=O)c2ccc(N3CCOCC3)nc2)cc1 21590189 RNPMVJSZRKIWNH-UHFFFAOYSA-N 323.352 2.147 30 40 DEEB N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2CCCO2)CC1 46850645 KLXXQGYOKBZZQC-MRXNPFEDSA-N 313.401 2.166 30 40 DEEB O=C(C[n+]1ccccc1)Nc1c2c(nc3c1CCC3)CCCC2 2483480 GFWCEDOGCRWXSZ-UHFFFAOYSA-O 308.405 2.375 30 40 DEEB C=CCN(c1ccc(C(=O)NC(C)(C)C)cc1)S(C)(=O)=O 6186752 DTCREWICBZAEDZ-UHFFFAOYSA-N 310.419 2.167 30 40 DEEB C=CCn1nnc(NC(=O)c2cccc(O[C@@H](C)CC)c2)n1 10148905 DSOUKRKVHDPVPE-NSHDSACASA-N 301.350 2.289 30 40 DEEB N#CC1(C#N)C(C#N)(C#N)C12CCN(Cc1ccccc1)CC2 55242934 WXQAYDPESGYMPW-UHFFFAOYSA-N 301.353 2.350 30 40 DEEB COc1ccccc1N1CCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100928300 GVYIEAGKCWILNS-CRCOEHHLSA-N 315.417 2.446 30 40 DEEB CCc1nc(CC(=O)Nc2cc(C)nn2CCC#N)cs1 58289224 GXAWQOMPKOXQCE-UHFFFAOYSA-N 303.391 2.305 30 40 DEEB N#Cc1cn(CCc2ccc(N3CCCCC3)cc2)c(=O)nc1O 48229531 TWWIOCOIGFUCSE-UHFFFAOYSA-N 324.384 2.054 30 40 DEEB C=CCNS(=O)(=O)c1cccc(C(=O)N(C)CCCC)c1 12988249 KZXJMXGTFXGTJE-UHFFFAOYSA-N 310.419 2.023 30 40 DEEB CCn1nc(C)cc1C(=O)N(CCOC)c1ccc(C#N)cc1 96425386 GUHSQESSWYLGHA-UHFFFAOYSA-N 312.373 2.376 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H](C)c1cccc(O)c1 71892966 NGFWYPVAGOLFEX-GUYCJALGSA-N 303.406 2.439 30 40 DEEB C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H](O)c1ccc(F)c(F)c1 84059975 MKIWMUPGHXASQN-RMLUDKJBSA-N 305.284 2.016 30 40 DEEB COCCCn1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)n1 78334530 RFVXVLXCSDUBFK-UHFFFAOYSA-N 301.306 2.443 30 40 DEEB Cc1ccccc1Cn1c(C#N)cc(N)c1N1CCN(C)CC1 225869216 GRPXOEPQBPTZMC-UHFFFAOYSA-N 309.417 2.051 30 40 DEEB COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1 75164788 WVGXPYSSBYNJMQ-UHFFFAOYSA-N 301.390 2.306 30 40 DEEB CC/N=C1/S[C@@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1CC 100105499 LUOBTWRPMYCHBS-OPGVCCBYSA-N 323.393 2.494 30 40 DEEB COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 253504788 LZOYWSPVLBDFBS-ATNYCFDYSA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro CCN1CC2(CCC1=O)CCN(C(=O)C1(C#N)CCCC1)CC2 1565545817 PSTGYVXSMGGYTL-UHFFFAOYSA-N 317.433 2.321 30 40 DEEB N#Cc1c(Cl)nsc1N1CCC(NC(=O)C2CC2)CC1 48558205 XYGNDNSUVSAZPJ-UHFFFAOYSA-N 310.810 2.163 30 40 DEEB C=CCNC(=O)CN1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 66845375 MJHDHTJZTLVZTG-CQSZACIVSA-N 312.772 2.155 30 40 DEEB N#CC1(NC(=O)COc2ccccc2[N+](=O)[O-])CCCCC1 7169216 NJYPIKCUZQDMLL-UHFFFAOYSA-N 303.318 2.316 30 40 DEEB CCC[C@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 96416962 PJEVTTIDESUZHV-SECBINFHSA-N 301.268 2.445 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)c1ccnc(C(=O)OC)c1 81715590 KFGBMPPJZPIYJS-UHFFFAOYSA-N 322.364 2.452 30 40 DEEB CS(=O)(=O)c1nnc(/N=C(\O)c2cccc(Cl)c2)s1 17058737 ZODNMEIHFXIMFM-UHFFFAOYSA-N 317.779 2.231 30 40 DEEB C#CCOc1ccccc1CN(C)[C@H](C)C(=O)N1CCCC1 69629324 WDNMJCSCKOEOQE-OAHLLOKOSA-N 300.402 2.141 30 40 DEEB COc1ccccc1/C(C)=C/C(=O)N[C@H](C#N)[C@@H]1CCOC1 69668547 MTVQEDNDFHRKCI-AMWPYFQMSA-N 300.358 2.143 30 40 DEEB N#CC1(Cn2nc(Br)nc2Br)CC1 95452331 ZXWSYIUACNYXSR-UHFFFAOYSA-N 305.961 2.107 30 40 DEEB Cc1cnc(CN2CCN([C@H](C#N)c3ccccc3)CC2)cn1 88523713 HJORMZFRFAOZAT-GOSISDBHSA-N 307.401 2.168 30 40 DEEB COC(=O)c1cnc(NC(=O)/C=C/c2ccc(C#N)cc2)s1 9951906 PTMYICQWIFGQGL-VOTSOKGWSA-N 313.338 2.453 30 40 DEEB C=CCN(C(=O)CCn1nc2ccccn2c1=O)c1ccccc1 89893966 OOLWCPYKKIPALY-UHFFFAOYSA-N 322.368 2.105 30 40 DEEB Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21 254291856 PRLQJYHNFOHEQT-MWDDYTRKSA-N 319.364 2.319 30 40 DEEB CC[C@@H](C)C(=O)[C@@H](C#N)C(=O)c1ccc(Cn2cncn2)cc1 100700610 OIQSDPNQLIEQBD-IUODEOHRSA-N 310.357 2.264 30 40 DEEB C[C@H]1CN(C(=O)[C@@H](C)Nc2ccc(CC#N)cc2)C[C@@H](C)O1 12542939 XMZMLWJECCSZAF-HZSPNIEDSA-N 301.390 2.189 30 40 DEEB C=CCOc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1 19319651 GVBFDLKJTYCSKX-UHFFFAOYSA-N 314.429 2.268 30 40 DEEB CC[C@H]1CCCC[C@@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65595103 TXLQQPQTIDSHOQ-AAEUAGOBSA-N 318.425 2.064 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@](C)(O)c2ccsc2)cc1 96437395 PAISDFNUYMSUJE-KRWDZBQOSA-N 315.394 2.398 30 40 DEEB CC[C@@H](C#N)NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 69455920 VALALNVKOMVTJM-HOCLYGCPSA-N 303.381 2.456 30 40 DEEB Cc1ccc([C@@H](O)C/N=C(/N)NCCc2cccs2)cc1 72272504 WFWVPIBAGQLFHE-HNNXBMFYSA-N 303.431 2.237 30 40 DEEB C[C@@H]1OCC[C@H]1NC1CCC(Oc2ncccc2C#N)CC1 527350095 JXUOSWQXLNOPGK-HOJRLLLISA-N 301.390 2.410 30 40 DEEB CCOc1cc2c(cc1Cn1cnc(C#N)c1C#N)O[C@@H](C)C2 125948817 LLVLTHVUOZSDJK-NSHDSACASA-N 308.341 2.397 30 40 DEEB CC1(C)C[C@H](NCC(=O)Nc2cccc(C#N)c2)C(C)(C)O1 97100328 ZOHALOQQUUUVHT-AWEZNQCLSA-N 301.390 2.432 30 40 DEEB C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 104647897 DDHXERAMOVJOAJ-JWZBEHFJSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CCN1C=CC(=C(/C=C2\C=CC=CC2=O)CS(=O)(=O)O)C=C1 19867838 CUBKCSCNERXCTP-SDNWHVSQSA-N 319.382 2.155 30 40 DEEB COc1ccc(C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)cc1 103503818 GHHJWWDRTLFSKC-OAHLLOKOSA-N 300.358 2.467 30 40 DEEB N#Cc1ccc(C(=O)NCC(=O)NC2(c3ccccc3)CC2)cc1 71890852 GLFNPIQYBMWESJ-UHFFFAOYSA-N 319.364 2.094 30 40 DEEB CN(C)CCN(Cc1cccnc1)C(=O)c1ccc(C#N)cc1 69739993 NVYXDARNKSWSMW-UHFFFAOYSA-N 308.385 2.157 30 40 DEEB CCc1nnc(N2CCC3(CC2)OC[C@H](C)O3)c(C#N)c1CC 95412064 ZPIFLAUOMRFSAP-LBPRGKRZSA-N 316.405 2.205 30 40 DEEB COC(=O)c1cccc(CNC(=O)NCC#Cc2ccccc2)c1 89406911 IKSDMPMCKLXMBD-UHFFFAOYSA-N 322.364 2.324 30 40 DEEB COc1cc(C#N)ccc1OCc1cc(=O)n2cc(C)ccc2n1 18260151 HMMDIVBAASRKNQ-UHFFFAOYSA-N 321.336 2.462 30 40 DEEB N#Cc1ccc(NCc2ccc(N3CCC(CO)CC3)nc2)nc1 52446904 RDQUVPZYSFOYOY-UHFFFAOYSA-N 323.400 2.169 30 40 DEEB CC(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N1CCOCC1 25046402 HBOXYWHQNJLQML-INIZCTEOSA-N 318.377 2.235 30 40 DEEB C=CCNC(=O)NC(=O)CSc1nc2ccccc2s1 3343258 GITHJBFGZXGXCU-UHFFFAOYSA-N 307.400 2.400 30 40 DEEB Cc1cc2ncn(C[C@@H](O)CN(C)C[C@@H](C)C#N)c2cc1C 65462353 KITHJYFRUZBWCM-WFASDCNBSA-N 300.406 2.106 30 40 DEEB N#Cc1ccsc1NC(=O)CCSc1nnnn1C1CC1 8395750 BNDWWWPBXSKVNR-UHFFFAOYSA-N 320.403 2.062 30 40 DEEB O=C(C[N+]12CCN(CC1)CC2)Nc1c(Cl)cccc1Cl 21958068 CXZZGRGYQWCSMI-UHFFFAOYSA-O 315.224 2.078 30 40 DEEB C=CCOCc1cncc2c1CCN(C(=O)c1ccncc1)C2 96059290 MDXNBJNWJSOTJC-UHFFFAOYSA-N 309.369 2.378 30 40 DEEB C[C@@H](c1ccccc1)n1cnnc1SCC(=O)NCCC#N 53839986 GALNAPGFUVKKNW-LBPRGKRZSA-N 315.402 2.009 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@@H](OCC)[C@@]3(C)C[C@@H]12 4983299 UIFSGDQXHQSWGC-KSEPGOERSA-N 310.390 2.238 30 40 DEEB CC(C)/N=C(/S)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13686028 VVUBDOYIKDJQIW-UHFFFAOYSA-N 321.446 2.227 30 40 DEEB C=C(C)C(=O)N(C(=O)C(=C)C)C1=NN(c2ccccc2)C(=O)C1 4673241 CEOPICHIMYVGKA-UHFFFAOYSA-N 311.341 2.244 30 40 DEEB Oc1ccc(/C=N\Nc2nncc(-c3ccccc3)n2)c(O)c1O 15015384 QFAXBPRRRVLUKR-IUXPMGMMSA-N 323.312 2.101 30 40 DEEB C[C@@H]1CCCC[C@@H]1NC(=O)CO/N=C/c1ccc2c(c1)OCO2 6949495 WSXRZKAPVWCLIS-YPUXSBLJSA-N 318.373 2.461 30 40 DEEB Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)c2ccco2)n1 9418365 UKYLHDAIEUIWPZ-UHFFFAOYSA-N 322.328 2.305 30 40 DEEB N#Cc1ncn(-c2cc(C(F)(F)F)nc(-c3cccnc3)n2)n1 71909813 ZQCHHQQUTXXPEQ-UHFFFAOYSA-N 317.234 2.010 30 40 DEEB N#Cc1cc(Br)ccc1N1CCC[C@H](CC(N)=O)C1 97083900 LDONCQSPQFPFGH-SNVBAGLBSA-N 322.206 2.413 30 40 DEEB CO[C@@]1(C)C[C@@H](NC(=O)Cc2ccc(OCC#N)cc2)C1(C)C 73267878 POPWJOMUHMLEDW-QAPCUYQASA-N 316.401 2.451 30 40 DEEB O=C(Nc1cccc(C#Cc2ccccn2)c1)C1=COCCO1 42622044 WYOXHKKDAKSPRO-UHFFFAOYSA-N 306.321 2.308 30 40 DEEB CC(C)c1nc(/N=C(\O)[C@@H]2Cc3ccccc3C(=O)O2)n(C)n1 78912845 XTMCSTVXRNKGAM-LBPRGKRZSA-N 314.345 2.308 30 40 DEEB Cc1ccc(Cc2c(N)cc(C#N)n2CC(=O)NC(C)C)cc1 225857621 GTCRLOWILFVPLR-UHFFFAOYSA-N 310.401 2.366 30 40 DEEB C=CCNC(=O)[C@H](C)N1CCCN(Cc2ccc(C)cc2)CC1 32892862 BLVQYMHNEMTTAU-KRWDZBQOSA-N 315.461 2.193 30 40 DEEB O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)c(Cl)c1 7613158 NWOWABMVKYCKSY-UHFFFAOYSA-O 315.224 2.078 30 40 DEEB COc1cccc(/C=N/NC(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c1O 100241831 ZHGCJBOHOQMSQH-WTUWYOAESA-N 319.430 2.387 30 40 DEEB Cc1nnc(N2CC[C@@H](CNc3ccccn3)C2)c(C#N)c1C 97200886 GDRODGBQTYIZTI-AWEZNQCLSA-N 308.389 2.299 30 40 DEEB CC(=O)C1=C(C)NC(=N)N[C@H]1c1ccc(Br)cc1 408730475 GUOXFWWADJMOCD-LBPRGKRZSA-N 308.179 2.481 30 40 DEEB CNC(=S)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21 7623495 DERNAQZGXKIKJO-XDJHFCHBSA-N 324.409 2.031 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 17303864 ROMULTRQPFUVMN-LLVKDONJSA-N 306.325 2.262 30 40 DEEB O=C(NCC#CCNC(=O)C1=CCCCC1)C1=CCCCC1 195573643 HSOIBNYIROJXCH-UHFFFAOYSA-N 300.402 2.223 30 40 DEEB N#Cc1ccc(CSc2nnc([C@@H]3CCCCO3)n2N)cc1 96436714 GAAPRSIKBRTDFL-ZDUSSCGKSA-N 315.402 2.397 30 40 DEEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)CCc1ccc[nH]1 1565554385 PYPPDMOIXMYLSF-BHYGNILZSA-N 318.417 2.156 30 40 DEEB Cc1ccc(NC(=O)CO/N=C2\CCCc3nonc32)cc1 4594225 XGQVJIRXTBAUCZ-SFQUDFHCSA-N 300.318 2.074 30 40 DEEB C=CCNC(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1 1775975645 LPJGDUCJAXSQFG-UHFFFAOYSA-N 323.400 2.160 30 40 DEEB O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccn2)CC1 4855053 PURCLPLAJBDPSN-AQTBWJFISA-N 311.345 2.146 30 40 DEEB N#Cc1cccnc1N1CCCN(C(=O)C[C@@H]2C=CCC2)CC1 55740897 WLGXSIJJNGCYEI-OAHLLOKOSA-N 310.401 2.348 30 40 DEEB N#Cc1ccnc(N2CCN(C(=O)Nc3ccccc3)CC2)c1 12765149 NJYLRFMYHAOYEN-UHFFFAOYSA-N 307.357 2.307 30 40 DEEB COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1C 409344892 JVROHJHWXXJANI-UHFFFAOYSA-N 309.325 2.301 30 40 DEEB C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCC(F)CC1)C2 67921239 RACWNYXRFIRZDX-LBPRGKRZSA-N 307.369 2.059 30 40 DEEB CCN(CC)CCOc1ccc(C/N=C(/N)NC(C)C)cc1 69809905 JXTSITADYMYBMZ-UHFFFAOYSA-N 306.454 2.220 30 40 DEEB N#Cc1cccc(NC(=O)N(CCCO)Cc2cccnc2)c1 89780537 NXOJWJSUTNFMEY-UHFFFAOYSA-N 310.357 2.370 30 40 DEEB CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 89986388 ORBVHOIOJZACDM-QWHCGFSZSA-N 320.414 2.012 30 40 DEEB N#Cc1ccnc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 24202210 JYCRNELLFPZJLF-UHFFFAOYSA-N 309.329 2.188 30 40 DEEB CC[C@H](CC#N)NC(=O)Nc1cc(C(=O)N(C)C)ccc1F 97096170 KLPHPQMMYWRTMH-LLVKDONJSA-N 306.341 2.341 30 40 DEEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccc(C)o1 96060498 AEZCTOGISCQYQN-HNNXBMFYSA-N 302.378 2.019 30 40 DEEB O=C1N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccccc2)=C1O 5819173 DKMFOJFGCHJTRA-CQSZACIVSA-N 324.292 2.461 30 40 DEEB N#Cc1c(N)c(C(=O)c2ccc3c(c2)OCCO3)n2c1CCCC2 12375070 JBGCKBVRUNNTEJ-UHFFFAOYSA-N 323.352 2.280 30 40 DEEB N#Cc1ccc(NC[C@H](O)COc2ccc(F)c(F)c2)nc1 78512463 DJGQXMNVFJUWAM-NSHDSACASA-N 305.284 2.083 30 40 DEEB CN1/C(=C\c2cccc(O)c2)C(=O)c2ccccc2S1(=O)=O 9476963 DOBKZGNAFXHBKE-UVTDQMKNSA-N 315.350 2.250 30 40 DEEB C#Cc1cccc(NC(=O)CNC(=O)CCOc2ccccc2)c1 58201800 LYJJIVDUWQPHMZ-UHFFFAOYSA-N 322.364 2.192 30 40 DEEB Cc1nn(CCOc2cccc(Cl)c2)c(=O)c(C#N)c1C 27944692 DVXVHIJCMYAUNT-UHFFFAOYSA-N 303.749 2.464 30 40 DEEB C[C@@H](CC#N)NC(=O)c1cnn2c(-c3ccccc3)ccnc12 64318143 MOGGOPLURXJGQQ-LBPRGKRZSA-N 305.341 2.428 30 40 DEEB N#Cc1ccc(NC[C@@H]2CCN(Cc3nc(C4CC4)no3)C2)nc1 65502632 MMNLGAIZINEQAI-ZDUSSCGKSA-N 324.388 2.148 30 40 DEEB Nc1nc2c(c(=O)[nH]1)[C@H]([C@@H]1CC=CCC1)C1=C(CCCC1=O)N2 20673898 ZKPLFAIWQXDXGQ-BXKDBHETSA-N 312.373 2.225 30 40 DEEB CC(=O)Cn1cc(C#N)c(=O)c2cc(Br)ccc21 69817277 VEURFSWJOVJWGY-UHFFFAOYSA-N 305.131 2.225 30 40 DEEB CCCOC(=O)c1ccc(S(=O)(=O)N[C@H](C#N)CCC)cc1 84739936 ZPAJGEXZDPEHIL-ZDUSSCGKSA-N 324.402 2.224 30 40 DEEB COCc1nccc([C@@H]2CCCN(c3ncccc3C#N)C2)n1 89420475 VXVJOSAAKVLZEX-CQSZACIVSA-N 309.373 2.274 30 40 DEEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCC#N 408854748 CCAQQIWZESSABW-CXUHLZMHSA-N 317.374 2.059 30 40 DEEB COc1ccc(/C=N\N2C(=O)c3ccccc3C2=O)cc1OC 31715750 NAUWYGOIVGQMRW-ZDLGFXPLSA-N 310.309 2.334 30 40 DEEB C=CCOC[C@H]1CN(Cc2nccs2)Cc2ccnn2C1 96189012 JHKJKHDSGZBZCW-ZDUSSCGKSA-N 304.419 2.174 30 40 DEEB COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c12 1083812877 KKPKAZNDWGCMRR-UHFFFAOYSA-N 301.151 2.254 30 40 DEEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135843 ZMNUDEJGDYBHEB-MUWHJKNJSA-N 319.180 2.145 30 40 DEEB Cc1oc(NC(=O)CN[C@@H](C)[C@@H](C)n2cccn2)c(C#N)c1C 84061172 HPUGSLZKSIMFJI-NWDGAFQWSA-N 315.377 2.142 30 40 DEEB Cc1cc2c(cc1C)O[C@@H](C(=O)N[C@]1(C#N)CCSC1)C2 79861078 PFAMVGGADKPAAZ-ZBFHGGJFSA-N 302.399 2.122 30 40 DEEB N#CC1(C(=O)N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)CCCC1 1565542229 KFYTZYLLMXPIGT-DLBZAZTESA-N 324.428 2.341 30 40 DEEB CCC(=O)N(C1=C(NC)C(=O)c2ccccc2C1=O)C(C)C 20445345 STRLJVAPUPIDGJ-UHFFFAOYSA-N 300.358 2.144 30 40 DEEB C=C(Br)CNC(=O)NC[C@@](C)(O)c1ccsc1 77553693 VOTWGLOSCPTUBZ-LLVKDONJSA-N 319.224 2.163 30 40 DEEB CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1cccc(OC)c1 107037611 NCLXFDLPEGEABE-BFWGRDPESA-N 308.359 2.121 30 40 DEEB N#CCCNC(=O)CN1CCC[C@@H](c2nc3ccccc3o2)C1 29827804 AMXLUZVXABQTHG-CYBMUJFWSA-N 312.373 2.037 30 40 DEEB CO/N=C(\C)c1ncc(C(F)(F)F)cc1N1CCOCC1 6261806 PMVFZPSXJMZDBZ-GIJQJNRQSA-N 303.284 2.307 30 40 DEEB CNc1cc(N2CCC[C@@H]2CNCc2cccc(C#N)c2)ncn1 75128724 GSRXOBGSAQCQEH-MRXNPFEDSA-N 322.416 2.149 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)CC 218081473 RWDYZMBBACSBOU-PMPSAXMXSA-N 323.414 2.142 30 40 DEEB C#C[C@@]1(O)CCCC[C@@H]1NCCc1ccc(OC)c(OC)c1 226097564 FNGNMEMOVGUBES-ZWKOTPCHSA-N 303.402 2.143 30 40 DEEB CC(C)[C@H](C(=O)[C@@H](C#N)c1ccc(F)cn1)N1CCCC1=O 80418669 BIVFRPZHURIQJD-SWLSCSKDSA-N 303.337 2.044 30 40 DEEB N#Cc1ccc(CSc2nnc([C@H]3CCCCO3)n2N)cc1 96436715 GAAPRSIKBRTDFL-CYBMUJFWSA-N 315.402 2.397 30 40 DEEB C/C(=N\N1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C(N)=O)C3)c1ccco1 245242048 XYWJZNUGCHYKBQ-HHEMCTRQSA-N 301.390 2.370 30 40 DEEB CN(C)c1ccc([C@H](O)CNC(=O)c2cccc(C#N)c2)cc1 90611655 GHGUPJJMPXIVMW-QGZVFWFLSA-N 309.369 2.088 30 40 DEEB CCOc1ccc(NC(=O)NCC#CCN2CCCC2)cc1 75164665 CEBPIOKLKUWXAU-UHFFFAOYSA-N 301.390 2.306 30 40 DEEB CS(=O)(=O)C[C@H](NCc1ccc(C#N)cc1)c1ccccc1 97033651 BDFQRNTXQFACRR-KRWDZBQOSA-N 314.410 2.434 30 40 DEEB COC(=O)[C@@H]1CCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17105815 HTZWNGXQPGBMQX-QFPXSISXSA-N 322.277 2.244 30 40 DEEB CCCN1C(=O)N[C@@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C 10355499 MQXMLFZWNWPMHD-HNNXBMFYSA-N 313.357 2.482 30 40 DEEB Cc1noc(C)c1C(=O)OCC(=O)Nc1sccc1C#N 5196463 AQCVFTXARHOLKM-UHFFFAOYSA-N 305.315 2.020 30 40 DEEB N#C[C@H](C(=O)c1cccc(-n2cccn2)n1)c1ccc(F)cn1 78984828 GNBPFWWTTGLQNR-LBPRGKRZSA-N 307.288 2.291 30 40 DEEB O=c1cccc2n1C[C@H]1C[C@H]2CN(CC#Cc2ccccc2)C1 104061125 IQHFPCLTINTZNG-ROUUACIJSA-N 304.393 2.319 30 40 DEEB COc1ccc(CC(=O)O/N=C(\N)c2ccccc2)cc1OC 5101088 RJAAOYYIBUKMRE-UHFFFAOYSA-N 314.341 2.110 30 40 DEEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cccnc2)cc1 65594228 FXMFXADAZUBLJT-RUDMXATFSA-N 302.355 2.349 30 40 DEEB CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 4889007 CWCSOESEGBIAJB-OAHLLOKOSA-N 319.357 2.485 30 40 DEEB CC[C@](C)(C#N)NC(=O)Cc1c(C)nn(CC(F)(F)F)c1C 96486780 QPNMXSXJJFYRAD-CYBMUJFWSA-N 316.327 2.413 30 40 DEEB C#Cc1cccc(NC(=O)C(=O)Nc2cc(OC)ccc2F)c1 120634493 QNDGUDXHUYJPQC-UHFFFAOYSA-N 312.300 2.393 30 40 DEEB CCN(CCC#N)C(=O)CNc1cc(F)ccc1-n1cccn1 88533303 CRECVNOPIZGRQN-UHFFFAOYSA-N 315.352 2.185 30 40 DEEB N/C(=N\CCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1 225232937 WVUYTAUKOQVQNI-UHFFFAOYSA-N 303.297 2.098 30 40 DEEB CCOc1ccccc1C(=O)N1CCN([C@@H](C)CC#N)CC1 53610452 JCXZJLIUOCXUFB-AWEZNQCLSA-N 301.390 2.145 30 40 DEEB C#CCC(C)(C)COC(=O)c1ccc(N2CCNC2=O)cc1 95997385 MEJHMYDDPWBWBK-UHFFFAOYSA-N 300.358 2.423 30 40 DEEB N/C(=N\OCC(=O)Nc1ccc(F)c(F)c1)c1cccs1 50512722 BVQNFGLSZMLYRD-UHFFFAOYSA-N 311.313 2.302 30 40 DEEB CCCCOCC(=O)NC1CCN(c2ccc(C#N)cc2)CC1 95398491 PSEMSNWPLNTYEH-UHFFFAOYSA-N 315.417 2.460 30 40 DEEB Brc1cc(/C=N/n2cnnc2)oc1Br 3209446 RCIBPBAYIWCVLA-SWGQDTFXSA-N 319.944 2.278 30 40 DEEB C=CCNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 102762586 INSOAVSRGQXGRZ-MCIONIFRSA-N 302.761 2.455 30 40 DEEB Cc1nc(C)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(=O)[nH]1 12888642 WIUVMPQAUIYIIP-HWKANZROSA-N 312.325 2.054 30 40 DEEB O=C(NCC#Cc1ccccc1)NCCc1nccn1C(F)F 69565522 KRZOUIBJIHWAMY-UHFFFAOYSA-N 318.327 2.172 30 40 DEEB C[C@H](NCCNC(=O)c1ccccc1O)c1cccc(C#N)c1 97034497 BLEBFNWRYDSBLW-ZDUSSCGKSA-N 309.369 2.344 30 40 DEEB CNC(=S)N/N=C\c1ccc(-c2ccccc2C(=O)O)o1 409210470 IZKAMXNRTLCSRE-PXNMLYILSA-N 303.343 2.073 30 40 DEEB C=C(C)[C@@H](NC(=O)N1CC(=O)N(CC)C1)c1ccc(F)c(F)c1 190094118 BRFDMGQWUYCPIJ-OAHLLOKOSA-N 323.343 2.413 30 40 DEEB C=CCO[C@@H]1CCN(C(=O)c2ccc[nH]2)[C@@H]1Cc1cccnc1 96200535 AHEURYGCXVGZRZ-IAGOWNOFSA-N 311.385 2.438 30 40 DEEB C/C(O)=C1/C(=O)C(=O)N(CCC(=O)O)[C@@H]1c1ccc(Cl)cc1 101152689 JFSJDWSAYYFUBI-LLBKUYECSA-N 323.732 2.099 30 40 DEEB Cc1nc(C(=O)N[C@@H](CC(=O)O)c2cccs2)ccc1C#N 72277019 IMWMIURJYKGOEG-LBPRGKRZSA-N 315.354 2.269 30 40 DEEB COc1ccc(C)cc1C(=O)CCC(=O)/N=C1/NCCS1 58087117 GRPHDVRNYVZVGS-UHFFFAOYSA-N 306.387 2.186 30 40 DEEB N#Cc1ccccc1NC(=O)CCn1cnc2sccc2c1=O 12757981 MKLWLPQXAMUEOA-UHFFFAOYSA-N 324.365 2.358 30 40 DEEB COc1ccccc1CN1CC(=O)C(c2nc(C)cs2)=C1N 13693390 SZVAQDWVHQQDKT-UHFFFAOYSA-N 315.398 2.172 30 40 DEEB N#C[C@@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@@H]1CCOC1 95399726 RFZBRIMXJASPHO-MEBBXXQBSA-N 317.776 2.409 30 40 DEEB Cn1cc(CN[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)cn1 68991064 MDRMOBYHGWIHBH-OAHLLOKOSA-N 313.380 2.189 30 40 DEEB C[C@@H](CC[C@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 70009210 UVJUHRVCRGLROY-XJKSGUPXSA-N 322.430 2.325 30 40 DEEB C#CCN1CCN(C[C@H]2CO[C@@H](c3ccc(Cl)cc3)O2)CC1 95992679 QDRYXSBMYYDPNT-DLBZAZTESA-N 320.820 2.005 30 40 DEEB N#Cc1ccc(OCCN[C@]2(CO)CCc3ccccc32)cc1 89857955 QOPREFBGAUOXKX-IBGZPJMESA-N 308.381 2.361 30 40 DEEB O=C1/C(=N\Nc2cccnc2)c2ccccc2N1C1CSC1 223719088 UFIICOSXQNCFQU-CYVLTUHYSA-N 310.382 2.360 30 40 DEEB CC(C)C/C(O)=N/[C@H](CC(=N)O)C(=O)N1CCS[C@@H](C)C1 330031984 GWBHOMGPKMYLCZ-WDEREUQCSA-N 315.439 2.247 30 40 DEEB COCc1cncc2c1CCN(C(=O)c1ccc(C#N)cc1)C2 96067345 GLTVYYVFZDXAGP-UHFFFAOYSA-N 307.353 2.298 30 40 DEEB C=CCN1C(=O)/C(=C/C(C)=C/c2ccco2)C(=O)NC1=S 231263809 QERLCFMKZHRNNS-AXDLQRQNSA-N 302.355 2.039 30 40 DEEB Cc1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2C#N)n1 11657564 XGEPVOCJPXCYFF-UHFFFAOYSA-N 307.766 2.369 30 40 DEEB CC(C)CNC(=O)[C@H](C#N)C(=O)C[C@H]1OCCc2ccccc21 101162111 WLENWNPGCSOTLV-NVXWUHKLSA-N 314.385 2.172 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nnc2c(n1)[nH]c1ccccc12 4897837 VRFVKOGGTBEUJL-SECBINFHSA-N 313.386 2.289 30 40 DEEB COc1cccc(S(=O)(=O)/N=C(\O)CC[C@H]2CCCO2)c1 58328828 UHGGNZVUHHSCHM-LLVKDONJSA-N 313.375 2.300 30 40 DEEB CS[C@@H]1C(C(=O)C(C)C)=C(CC(=O)O)C(=O)N1CC(C)C 62716461 NPKYONVXYURUGK-OAHLLOKOSA-N 313.419 2.170 30 40 DEEB CCN1CCCC[C@H]1CNC(=O)NCc1cc(C#N)ccc1F 76086849 SFIHMRMUIGUAEM-HNNXBMFYSA-N 318.396 2.371 30 40 DEEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1[N+](=O)[O-] 409107976 UQPOBBYFRFRSPG-OVCLIPMQSA-N 317.261 2.353 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)c(C)c1 32575703 CMVUUFJKLOOALJ-SXGWCWSVSA-N 320.370 2.027 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2 39560695 OPCDCBPEDCHFNG-HRCADAONSA-N 300.402 2.401 30 40 DEEB biogenic,in-vitro NC(=O)c1ccccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842523 BFRUHYUWZDNYEP-BQYQJAHWSA-N 310.309 2.323 30 40 DEEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@]2(N)C#N)cc1 242649116 RUWGGRWSZFLMLO-BRWVUGGUSA-N 312.394 2.156 30 40 DEEB C=CCSCC(=O)NCc1cnn(Cc2ccccc2)c1 53339438 HZSLGGKLQGSAMY-UHFFFAOYSA-N 301.415 2.467 30 40 DEEB CCc1nc([C@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)no1 76044084 SVEUJMQOWXCWBB-CYBMUJFWSA-N 311.345 2.184 30 40 DEEB Cc1ccc([C@](C)(O)CNC(=O)NCc2cccc(C#N)c2)o1 78940411 VGFITFMMSKTUHM-QGZVFWFLSA-N 313.357 2.167 30 40 DEEB CCc1cccc2c(/C=N/NC(=S)NCCOC)c[nH]c12 6168975 YMGKZEBOHIGVNX-VCHYOVAHSA-N 304.419 2.175 30 40 DEEB C#CCN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccccc2)c2ccccc21 339904 JIKICDQGYYQJGD-XOBRGWDASA-N 319.360 2.373 30 40 DEEB COc1ccccc1CNC(=O)CO/N=C/c1cccs1 3290201 QZGTWYIEQRVCPV-LICLKQGHSA-N 304.371 2.424 30 40 DEEB N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCC1 100483044 CEUPTVNFWMHQJB-BLOLUTEISA-N 300.322 2.349 30 40 DEEB COC(=O)N[C@H](CC(C)C)C(=O)N(C)Cc1ccc(C#N)cc1 58278787 VACQUPZPYBVBHC-OAHLLOKOSA-N 317.389 2.287 30 40 DEEB CN(Cc1ccnc(N(C)C)n1)C(=O)Nc1ccc(CC#N)cc1 95460840 CLHLKHKMZWIWGT-UHFFFAOYSA-N 324.388 2.273 30 40 DEEB CCN(CCC#N)C(=O)CNc1cc(NC(C)=O)c(F)cc1F 88525520 NFSWPRBCYGQZDF-UHFFFAOYSA-N 324.331 2.097 30 40 DEEB C=CC/N=C(\NCc1ccccn1)NC[C@@H](C)N(CC)CC 72271902 IREFFQJKKCOFPF-OAHLLOKOSA-N 303.454 2.033 30 40 DEEB Cc1cc(C)n(CCCNc2ncnc3c2cnn3CCC#N)n1 97199978 QCMBOYLKWSBUIH-UHFFFAOYSA-N 324.392 2.056 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)c(F)c1 409209289 IPEYCNDZXQMRRB-UHFFFAOYSA-N 324.311 2.443 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc2ccc(=O)oc2c1 9085204 LMBPPFHYOVICOO-QGZVFWFLSA-N 314.341 2.226 30 40 DEEB CN(C)c1ccnc(C(=O)N(CCC#N)Cc2ccccn2)c1 97101910 LRAVXIUDSGTIJG-UHFFFAOYSA-N 309.373 2.099 30 40 DEEB N#CCCCS(=O)(=O)N1CCN(CC2CC2)c2ccccc21 96444322 JJJXHOFIVWFDDL-UHFFFAOYSA-N 319.430 2.357 30 40 DEEB O=C(O)c1ccc(COc2ccccc2/C=N/n2cnnc2)cc1 534123 PJDSGWBMDKGMOD-AWQFTUOYSA-N 322.324 2.438 30 40 DEEB S=C(N/N=C/c1ccc(Cl)cc1)N[C@@H]1CN2CCC1CC2 1657181 UFZSEFGPZSHKEC-IREQLNLFSA-N 322.865 2.232 30 40 DEEB C[C@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccccc1C#N 5755451 VEJKVVDHKNHEGK-NSHDSACASA-N 310.309 2.448 30 40 DEEB CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ncccc3C#N)C[C@H]2C1 1982319575 YUZMWDZFIFRYFI-KBPBESRZSA-N 314.389 2.256 30 40 DEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(C)(C)N(C)C 40472995 HARJRJGKAVBRPX-UHFFFAOYSA-N 314.389 2.320 30 40 DEEB N#Cc1cccc(OCCN2CCN(Cc3ccccn3)CC2)c1 51506644 NMFIEJFFLFUYLG-UHFFFAOYSA-N 322.412 2.150 30 40 DEEB N#CCC[C@@H](C#N)CN1CCN(C(=O)c2ccc(F)cc2)CC1 36396681 UKXWIKGBUWTTFR-AWEZNQCLSA-N 314.364 2.027 30 40 DEEB Oc1ccc2ccccc2c1/C=N/Nc1ccc2nncn2n1 2685589 KKSVFRPQTYVCLN-RQZCQDPDSA-N 304.313 2.429 30 40 DEEB CC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 5001082 LTCOHBGLGULMBD-UHFFFAOYSA-N 323.352 2.178 30 40 DEEB C=CCNC(=S)NC[C@@H](c1ccc(OC)cc1)N1CCCC1 16315630 BJMYPLMEINGZHP-INIZCTEOSA-N 319.474 2.482 30 40 DEEB CN(Cc1cccc(C#N)c1)C[C@H]1CCCN1c1cccnn1 71859967 ULKARYPHFRBQLT-QGZVFWFLSA-N 307.401 2.449 30 40 DEEB C#CCN1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O 409045168 FNEVAORCICYYNW-XYOKQWHBSA-N 318.310 2.273 30 40 DEEB C=C(C)[C@@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1 5736022 XNYLQHTXBORYNP-LJHODMEESA-N 315.413 2.476 30 40 DEEB N#Cc1ccccc1COC(=O)c1n[nH]c(=O)c2ccccc12 14068280 GAICVSXPCAXNIR-UHFFFAOYSA-N 305.293 2.152 30 40 DEEB C#CCNC(=O)CNC(=O)Nc1ccc2c(c1)Cc1ccccc1-2 51585238 WFPJQTQUPNZTLV-UHFFFAOYSA-N 319.364 2.129 30 40 DEEB OC1(C#CCN2CCOCC2)c2ccccc2-c2ccccc21 20841976 NAESGOBGQFJMOA-UHFFFAOYSA-N 305.377 2.239 30 40 DEEB O=C1N[C@@H](c2cccc(O)c2)C(C(=O)c2cccs2)=C1O 4901828 RQMRTTRYHZRHHF-LBPRGKRZSA-N 301.323 2.320 30 40 DEEB N#Cc1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1 6859938 MUYUFBUHNVMWOC-UHFFFAOYSA-O 304.276 2.086 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C(/CC)Nc2cccc(F)c2)C1=O 5902754 FRRQEJYXYZGMQV-OUKQBFOZSA-N 317.320 2.166 30 40 DEEB Cc1noc(C)c1[C@H](C)C(=O)Nc1nc2n(c1C#N)CCS2 84023011 SPHHZHFCLDZGIV-ZETCQYMHSA-N 317.374 2.208 30 40 DEEB COc1ccc(CCC/N=C(/N)N2CCCCC2)cc1OC 97001338 CGWSFBZDPATKIL-UHFFFAOYSA-N 305.422 2.437 30 40 DEEB Cc1c(N[C@@H](C)C(=O)NC(C)(C)C)cc(C#N)cc1[N+](=O)[O-] 79305626 FFJBIUZWESQHNI-JTQLQIEISA-N 304.350 2.490 30 40 DEEB COc1ccc(C(=O)NCCNc2ccc(C)c(C#N)n2)cc1 195576704 FNTZMVHFJDLHRJ-UHFFFAOYSA-N 310.357 2.112 30 40 DEEB CS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccccc1F 95097901 TVKYZLFOGDSVPG-UHFFFAOYSA-N 308.359 2.452 30 40 DEEB Cc1noc(C)c1CN1C[C@@H]2CN(c3ncccc3C#N)C[C@H]2C1 2086850145 HTCAERKIXGTMCP-HZPDHXFCSA-N 323.400 2.126 30 40 DEEB O=S(=O)(/N=C(\O)C1=Cc2ccccc2OC1)c1cccnc1 78776380 XYBUKFXYPHJUJO-UHFFFAOYSA-N 316.338 2.203 30 40 DEEB CN(C)CC[N+](C)(C)CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 143410396 BVKFXPKXEGSBAJ-RVKKMQEKSA-N 311.490 2.382 30 40 DEEB COc1ccc(O[C@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 1725351 IXNQOODXUDSSAY-UONOGXRCSA-N 300.376 2.361 30 40 DEEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]([N+](=O)[O-])O2 100929303 PJFCXKYEJOIGMV-JSGCOSHPSA-N 304.258 2.319 30 40 DEEB COC(=O)C1(c2ccccc2)CCN(c2nccnc2C#N)CC1 95973024 WGIGKOFVPQOBCQ-UHFFFAOYSA-N 322.368 2.059 30 40 DEEB CCN1C(=O)/C(=N/Nc2ccccc2[N+](=O)[O-])SC1=S 103469274 HOFMFVOPFCLGIO-LCYFTJDESA-N 310.360 2.200 30 40 DEEB C=CCOc1ccc(C(=O)N2CCCC[C@H]2C(=O)OC)cc1 58363791 VMVGNSOODMTHPQ-HNNXBMFYSA-N 303.358 2.419 30 40 DEEB CNC(=O)COc1ccc(CNc2ccc(F)cc2C#N)cc1 95403089 CYTOOTSLGWKYEK-UHFFFAOYSA-N 313.332 2.434 30 40 DEEB Cn1cccc1[C@@H]1CCCN1S(=O)(=O)c1ccccc1C#N 14101948 LXAZDFGSEADJGH-HNNXBMFYSA-N 315.398 2.423 30 40 DEEB COc1cc(C(=O)/C=C/c2cnn(C)c2)cc(OC)c1OC 14176213 FCRFIRMRCRHKJL-AATRIKPKSA-N 302.330 2.342 30 40 DEEB CCOc1cc2c(cc1C/N=C(/NC)NC1CC1)O[C@H](C)C2 97001092 RAOLEECLWWBMFM-LLVKDONJSA-N 303.406 2.236 30 40 DEEB CCOCCCC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 72284719 UWPDKNPZLPAITD-KRWDZBQOSA-N 315.417 2.040 30 40 DEEB CC[C@@H](C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 96503084 BASQUHIGPYFUEA-LURJTMIESA-N 308.190 2.156 30 40 DEEB Cc1nc(-c2ccccc2)sc1C/N=C(/N)N1CCOCC1 97212334 NBHULHWOFAIYLU-UHFFFAOYSA-N 316.430 2.265 30 40 DEEB C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)CC[C@@H]12 585660638 XGODCDTVQAHYAH-JKSUJKDBSA-N 306.358 2.066 30 40 DEEB biogenic,in-vitro CCOc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1O 13122235 ZXXLRSQFNWNWLY-OAHLLOKOSA-N 314.345 2.260 30 40 DEEB O=C(O)C1=C(O)C2=CO[C@@H](CCCCCCCO)CC2=CC1=O 514288068 MTIUKAJEIXYJIF-LBPRGKRZSA-N 322.357 2.398 30 40 DEEB biogenic,in-vitro COc1c2c(cc3c1[C@H](C/C(O)=C/C(C)=O)N(C)CC3)OCO2 100746268 OYQPPLXHBJXIDH-TZQNSNDFSA-N 319.357 2.374 30 40 DEEB biogenic Cc1ccc(N/C(N)=N\C[C@@H](C(C)C)N2CCOCC2)cc1 72272421 YPMRJNKQOCSAIN-INIZCTEOSA-N 304.438 2.078 30 40 DEEB N#Cc1ccc(OC[C@@H](O)CN2CCC[C@@H]2c2ccc[nH]2)cc1 44977880 BMWSQQNNVNNUDT-MAUKXSAKSA-N 311.385 2.463 30 40 DEEB CCOc1cccc2c1OCC(C(=O)N(C)C[C@H](C)C#N)=C2 58313131 ONSAMUOZDYRIPJ-GFCCVEGCSA-N 300.358 2.479 30 40 DEEB C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(C#N)c(Cl)c1 12975915 WMLTVFBMCFRJPS-SSDOTTSWSA-N 307.766 2.449 30 40 DEEB Cc1ccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(O)c1 5226537 DWEZQSVVFSCFSE-UHFFFAOYSA-N 316.357 2.200 30 40 DEEB C#CCSc1cccc(C(=O)NC2(C#N)CCOCC2)c1 97227557 PNBZOQVPCAYQNH-UHFFFAOYSA-N 300.383 2.214 30 40 DEEB N#C[C@H](NC(=O)/C=C/c1ccnc2ccccc12)[C@H]1CCOC1 95398300 JGCRHPMRQWEKLO-WVBURXTLSA-N 307.353 2.293 30 40 DEEB CCOc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409356111 FAAYMIQKKJNWDJ-UHFFFAOYSA-N 309.325 2.383 30 40 DEEB COCc1cc(C)n(Cc2ccccc2[N+](=O)[O-])c(=O)c1C#N 408609300 ZEVSZTAZZRNOFZ-UHFFFAOYSA-N 313.313 2.131 30 40 DEEB C=C(C)Cn1c(SCCCCC)nc2c1c(=O)[nH]c(=O)n2C 12647505 XMSHODMWPAMWES-UHFFFAOYSA-N 322.434 2.282 30 40 DEEB N#CCc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1 15818178 ACCNNKYNPGGRPI-UHFFFAOYSA-N 310.338 2.074 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)[C@]3(C)CC=CCC3)CC[C@@H]2C1 1565550504 BWPUKMMCEMRDQW-ZHALLVOQSA-N 318.461 2.468 30 40 DEEB Cc1c(CN[C@H](Cc2ccccc2)CN(C)C)cc(C#N)n1C 57996689 VJTURLGXGLPLDU-GOSISDBHSA-N 310.445 2.468 30 40 DEEB CC1(C)[C@@]2(C#N)C(=O)N[C@]1(C)O[C@H](c1ccccc1)C2(C#N)C#N 105106718 HBWAGIMAEVTXFZ-MZMPZRCHSA-N 320.352 2.174 30 40 DEEB O=C(C1CC1)N1CCC(=NNc2cccc([N+](=O)[O-])c2)CC1 64305994 GRVITRFYXUXYPZ-UHFFFAOYSA-N 302.334 2.395 30 40 DEEB N#Cc1ccc(NC(=O)CCNC(=O)NCc2ccccc2)cc1 14183469 NCSJLCWRWNQFPZ-UHFFFAOYSA-N 322.368 2.386 30 40 DEEB Oc1ccc(/C=N/Nc2nc3ccccc3n3cnnc23)c(O)c1 4793447 FHFSGLBBPWHTEL-CAOOACKPSA-N 320.312 2.135 30 40 DEEB O=c1c2[nH]c3ccccc3c2nc(O)n1/N=C/c1ccccc1O 8738659 FROVWWJJFCESJK-GIJQJNRQSA-N 320.308 2.171 30 40 DEEB Cc1cccc(CN2CCCC[C@H]2/C(O)=N/S(C)(=O)=O)c1 95943112 GLSWBAXCFPXDRJ-AWEZNQCLSA-N 310.419 2.266 30 40 DEEB CS(=O)(=O)c1ccsc1NC(=O)c1ccc(C#N)cc1 96411633 RWOOHGKHZFOTGE-UHFFFAOYSA-N 306.368 2.276 30 40 DEEB CN(CC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C#N 69618599 YDHULQYBXJOCFH-UHFFFAOYSA-N 302.284 2.306 30 40 DEEB COc1cc(/C=C2/C(=O)C3CCN2CC3)cc(OC)c1OC 12340223 GFGKBAXEDKXEDL-JYRVWZFOSA-N 303.358 2.348 30 40 DEEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC 172373 BGFKCBUVDYHHJF-LFIBNONCSA-N 320.370 2.016 30 40 DEEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)[C@H]1CC1(Cl)Cl 105262065 QSLFFTDATZOXQE-VHSXEESVSA-N 303.189 2.338 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(F)c1 8300025 CPJJQOZSJWQQOG-KCQAQPDRSA-N 324.421 2.000 30 40 DEEB biogenic,in-vitro C=C(Cl)COC(=O)[C@@H](c1ccccc1)N1CCC(O)CC1 58425810 PVYICKYUIUXXAF-OAHLLOKOSA-N 309.793 2.480 30 40 DEEB C=C(Nc1ccc(OC)cc1OC)C(=O)Cc1cccc[n+]1[O-] 102941398 YRYWCNPSCMUYSI-UHFFFAOYSA-N 314.341 2.075 30 40 DEEB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 3317145 NMCVKRZWCVIAKN-IUODEOHRSA-N 300.358 2.410 30 40 DEEB CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1cccc(C#N)c1 2575662 CYGNMSRSGBBZOE-ZDUSSCGKSA-N 304.346 2.469 30 40 DEEB CCn1cnnc1CN/C(=N/C)NC[C@H](C)c1ccc(C)cc1 95406390 NWZQJQHCNCESPX-AWEZNQCLSA-N 314.437 2.075 30 40 DEEB Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218399105 WEEBFVNIMUNMTH-GVDBMIGSSA-N 312.394 2.156 30 40 DEEB COc1ccc([C@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218103595 QVQROCXJISPUNR-ULQDDVLXSA-N 316.378 2.450 30 40 DEEB N#Cc1cccc(OC[C@@H]2CO[C@@H]3CN(Cc4ccc[nH]4)C[C@H]23)c1 96218971 HLFUUOGXJHACOP-ATZDWAIDSA-N 323.396 2.412 30 40 DEEB CS(=O)(=O)/N=C(\O)Cc1csc(Cc2ccccc2)n1 48487255 DXCJRSORBODJNF-UHFFFAOYSA-N 310.400 2.193 30 40 DEEB N#Cc1cc(N2CC[C@@H](N3CCOC3=O)C2)nc2ccccc12 853810451 XNQLLBIFEJNJST-CYBMUJFWSA-N 308.341 2.137 30 40 DEEB N#C[C@H](C(=O)CCC(=O)c1ccccc1)C(=O)NC1CCCC1 101372613 CHGLXBWXHVYBAF-OAHLLOKOSA-N 312.369 2.417 30 40 DEEB N#C[C@@H]1COCCN1C(=O)CCc1ccc(Br)cc1 79014311 XNRAMYNZUQUDST-CYBMUJFWSA-N 323.190 2.133 30 40 DEEB COCCn1c(SCC#N)nc2cc(Cl)ccc2c1=O 3494110 BGWKOYITKBXRLT-UHFFFAOYSA-N 309.778 2.312 30 40 DEEB CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 23766250 AWCWKIIMNWGBRM-UHFFFAOYSA-N 315.373 2.251 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(C=O)cc2)cc1 3312589 HDWDRZICPXURHD-UHFFFAOYSA-N 308.293 2.166 30 40 DEEB Cn1cc([C@@H]2CCCN2C(=O)COc2ccc(CC#N)cc2)cn1 69847113 ZRDZUMRBNUNLSH-KRWDZBQOSA-N 324.384 2.229 30 40 DEEB CCOC(=O)c1sc2nccc(OC)c2c1N/C=N/OC 18210547 PTXRPAONGAJEGY-UHFFFAOYSA-N 309.347 2.483 30 40 DEEB CN(C)/C(N)=N/Cc1cc(Br)ccc1OC(F)F 170914385 SFEZFRIGLNDSAZ-UHFFFAOYSA-N 322.153 2.427 30 40 DEEB C#Cc1cccc(NCC(=O)NC(=O)NCc2cccs2)c1 96496020 KCRSYSYNHHAZOI-UHFFFAOYSA-N 313.382 2.167 30 40 DEEB C=CCOC[C@H]1CN(Cc2nccs2)Cc2nccn2C1 96187832 JRARIIJICSRNBD-ZDUSSCGKSA-N 304.419 2.174 30 40 DEEB C=CCN1C(=O)CCC12CCC(NC(=O)c1ccc[nH]1)CC2 96228573 JSIGVXCQJRCBPO-UHFFFAOYSA-N 301.390 2.234 30 40 DEEB Cc1cc(B2O[C@@H](C)C(C)(C)O2)cnc1N(C)C(=O)C(C)(C)C 675082765 FVFDPQVNYGTEKU-LBPRGKRZSA-N 318.226 2.308 30 40 DEEB CC(C)N(CC#CCNC(=O)COc1ccccc1F)C(C)C 75164470 ODWPIGMJCQKUCT-UHFFFAOYSA-N 320.408 2.443 30 40 DEEB C=CCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12 2956459 KWPVXADQVYTNHL-UHFFFAOYSA-N 317.395 2.488 30 40 DEEB C=CCSCCNC(=O)NC[C@@](C)(O)c1ccsc1 77560506 WNLNIPFBBAWSTA-CYBMUJFWSA-N 300.449 2.174 30 40 DEEB C=C(Cl)CN1CCN(c2ccc(C(=O)OCC)cn2)CC1 47866682 QVGDQKIBJBSKEZ-UHFFFAOYSA-N 309.797 2.133 30 40 DEEB CCOC(=O)c1cc(C#N)c(SCCn2cccn2)nc1C 58226574 OPDMWVXJRULRRG-UHFFFAOYSA-N 316.386 2.427 30 40 DEEB COc1ccc(C(N)=O)c(OCc2cn3ccccc3c2C#N)c1 48304064 RAJXMXOBWCLSEW-UHFFFAOYSA-N 321.336 2.497 30 40 DEEB COC(=O)O[C@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12 4028660 WBFTYXFEVUSNHU-RDEFGAFOSA-N 320.341 2.181 30 40 DEEB biogenic N#Cc1ccccc1/C=C/C(=O)/N=c1\[nH]nc(-c2ccccc2)[nH]1 8775823 PHOXBPURVNFIKF-ZHACJKMWSA-N 315.336 2.417 30 40 DEEB CC(=O)N1CCC(C#Cc2ccnc(Nc3ncccn3)c2)CC1 72357436 GRTYGKVPNRXUHD-UHFFFAOYSA-N 321.384 2.225 30 40 DEEB CCN1CCC[C@@H]1CN(Cc1ccc(O)cc1)C(=O)CC#N 97377874 LHSCABLZIXFWPT-OAHLLOKOSA-N 301.390 2.119 30 40 DEEB N#Cc1cnc(N2CCC(NC(=O)C3CCC3)CC2)c(Cl)c1 368927916 ZGZTUFVLKOZUAP-UHFFFAOYSA-N 318.808 2.492 30 40 DEEB CC(C)[C@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 100217943 OIPYTSUOFLTABO-NSHDSACASA-N 307.733 2.215 30 40 DEEB CC(C)OCCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 58166503 TVLHBVLBGBYKAR-UHFFFAOYSA-N 316.810 2.305 30 40 DEEB CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1 58226429 IUUGNJGCTKOENY-UHFFFAOYSA-N 314.433 2.303 30 40 DEEB N#Cc1ccccc1CS(=O)(=O)/N=C(\O)CC[C@@H]1CCCO1 48507283 LVNLHCYLZKIRGV-AWEZNQCLSA-N 322.386 2.304 30 40 DEEB C=CCNC(=O)CSc1nc(/C=C/c2cccs2)n[nH]1 12924943 CICNRKUSGHVYOK-AATRIKPKSA-N 306.416 2.431 30 40 DEEB C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccc(OC)cc2)C1=O 4488330 UWIYJCXYBOOIDN-LBPRGKRZSA-N 320.370 2.274 30 40 DEEB N#C[C@H](C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1 6831243 UUKOTYHLKAPIDN-AWEZNQCLSA-N 319.320 2.225 30 40 DEEB C/N=C1/S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C(=O)N1C 408974520 AVTRQJGSBOFKEV-IAASEGDQSA-N 320.370 2.152 30 40 DEEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CCC[C@@H](O)C1 96346110 RRHJKFUWZMOIOS-GFCCVEGCSA-N 314.301 2.083 30 40 DEEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2ccoc2)cc1 69561979 XBJDMRSFNCGVER-UHFFFAOYSA-N 320.370 2.137 30 40 DEEB Cc1ccc(Br)c(S(=O)(=O)NC(C)(C)C#N)c1 95995632 AXZYRTINSCWELV-UHFFFAOYSA-N 317.208 2.338 30 40 DEEB CCN(Cc1ccc(C#N)cc1F)C(=O)COC[C@H]1CCCO1 95959088 AWOXDFJSUFEKMP-OAHLLOKOSA-N 320.364 2.241 30 40 DEEB O=[N+]([O-])c1cccc(/C=N\Nc2ccc(S(=O)(=O)O)cc2)c1 31830122 SAVFSAFMBXOSBY-ZROIWOOFSA-N 321.314 2.288 30 40 DEEB CC(C)c1csc([C@H](C#N)C(=O)c2ccn(C)c(=O)c2)n1 80456757 YJZLRFHDCPIFTF-LLVKDONJSA-N 301.371 2.455 30 40 DEEB COc1ccc(C(=O)[C@H](C#N)C(=O)NCc2ccccc2)cc1 103503507 XIHRQYARGKXGHE-INIZCTEOSA-N 308.337 2.334 30 40 DEEB N#Cc1ccsc1NC(=O)CS(=O)(=O)Cc1ccccc1 10619293 ZZXKXJOLUKWKEM-UHFFFAOYSA-N 320.395 2.173 30 40 DEEB CN(C)/C=N/c1c(C#N)nnn1-c1cccc(C(F)(F)F)c1 100903466 GCCPIZYUGAWQBN-QGMBQPNBSA-N 308.267 2.379 30 40 DEEB N#Cc1ccc(COC(=O)c2ccc(-n3cncn3)nc2)c(F)c1 32905738 XEPKGPNBRORILS-UHFFFAOYSA-N 323.287 2.030 30 40 DEEB CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)NCc2ccccc2)S1 6005175 UDADIIACIUQSDV-AAEUAGOBSA-N 319.430 2.079 30 40 DEEB C[C@@H]1CN(C(=O)[C@@H](C)Nc2ccc(CC#N)cc2)C[C@@H](C)O1 12542937 XMZMLWJECCSZAF-MGPQQGTHSA-N 301.390 2.189 30 40 DEEB CCc1nn2c(=O)cc(COc3ccccc3C#N)nc2s1 12946917 CXXPYNLJNZMESW-UHFFFAOYSA-N 312.354 2.164 30 40 DEEB CC(C)[C@H](C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 22880861 DKMVIBWLZIFJHY-HNNXBMFYSA-N 314.433 2.430 30 40 DEEB C#CCOc1ccccc1CNCCc1nnc2ccccn12 23732034 SRSKWIPJTYZAKS-UHFFFAOYSA-N 306.369 2.074 30 40 DEEB C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C[C@@H](C)O1 33403092 CWBFRVBTNAEFHJ-GHMZBOCLSA-N 319.430 2.156 30 40 DEEB CCSCC/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 48507009 NZXGFWSIRRHCSK-UHFFFAOYSA-N 312.416 2.488 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 50206185 OVJICRWKZZKSTK-GRYCIOLGSA-N 321.174 2.007 30 40 DEEB N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C3CC3)C2)cc1Cl 57578307 OZXXOSAIGCYLDP-SNVBAGLBSA-N 303.749 2.161 30 40 DEEB Cc1c(C(=O)N(C)CC#N)cnn1-c1ccc(C(F)(F)F)cn1 65568503 IPLFQVZLDPZBPG-UHFFFAOYSA-N 323.278 2.190 30 40 DEEB CCN1CCN(C2CCN(c3cccc(F)c3C#N)CC2)C1=O 69517892 JISVAOSXVGNTCZ-UHFFFAOYSA-N 316.380 2.424 30 40 DEEB Cc1cnn(C[C@H]2CCCN2C(=O)COc2ccc(C#N)cc2)c1 69928821 WQMKRXRMQCCYKI-MRXNPFEDSA-N 324.384 2.133 30 40 DEEB C[C@@H](Nc1ccc2c(c1)CCCC(=O)N2)C(=O)N(C)CCC#N 79030636 INWGJKFPXWGZNT-GFCCVEGCSA-N 314.389 2.134 30 40 DEEB N#CC1(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CCC1 84340907 RMZJSVSTDMXGOL-UHFFFAOYSA-N 314.345 2.371 30 40 DEEB CC(C)(C#N)CCCn1nnc2c(cnn2-c2ccccc2)c1=O 95411510 TYIQHYPLANTLGU-UHFFFAOYSA-N 322.372 2.307 30 40 DEEB C[C@H]1C[C@@H](C)CN(C(=O)CO/N=C(/N)Cc2ccc(F)cc2)C1 95959078 PJMHGKLESJKPMQ-BETUJISGSA-N 321.396 2.162 30 40 DEEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccccc1Cl 102430474 APJADIYOAZIJRN-CNELAYHGSA-N 309.749 2.271 30 40 DEEB CCC[C@]1(C)C(=O)NCCN1CCCC1(C#N)CCOCC1 330405843 WKMYBVNTPPKDOS-MRXNPFEDSA-N 307.438 2.078 30 40 DEEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1 23437389 HPYNWMROGMDPOG-UHFFFAOYSA-N 321.380 2.222 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@H]1CN1CCC[C@H]1CO 106924724 NVZQWRFWUMFZLV-KBPBESRZSA-N 303.381 2.123 30 40 DEEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1C[C@@H](C)O[C@H](C)C1 26461308 VDRQOSVOLXLPPT-KFWWJZLASA-N 307.438 2.169 30 40 DEEB C=CCO/N=C1\CC(C)(C)[C@@H](C(=O)OC)C(=O)[C@H]1C(=O)CCC 102942555 PGNIJSXGOBLLOU-GXZKMCQRSA-N 323.389 2.319 30 40 DEEB CC(=O)NCCCCC/C(O)=N/S(=O)(=O)c1ccccc1 48404376 QYDSEYIWDZNYSC-UHFFFAOYSA-N 312.391 2.028 30 40 DEEB C#CCOc1ccc(NC(=O)NCc2cccc(N(C)C)n2)cc1 96485760 FZJYJKOQDAOQGM-UHFFFAOYSA-N 324.384 2.481 30 40 DEEB Cc1nc(C(=O)N2CCC[C@@H](n3ccnc3C)C2)ccc1C#N 69921837 CBMUXBXIUSVPEN-OAHLLOKOSA-N 309.373 2.244 30 40 DEEB N#CCCN(CCC#N)C(=O)CN1CCS[C@H]2CCCC[C@@H]21 75108151 ZIPDLWIQAXBIGL-GJZGRUSLSA-N 320.462 2.002 30 40 DEEB COc1cc(C#N)ccc1OCCN1CCC[C@H]1CCCO 77655398 CBWQFLXGPQRXSJ-HNNXBMFYSA-N 304.390 2.183 30 40 DEEB CC(C)/C(Cl)=N/OC(=O)Nc1ccc(S(N)(=O)=O)cc1 72142503 DKAJMQRQZTWDRM-GDNBJRDFSA-N 319.770 2.091 30 40 DEEB Cc1occc1SCC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 131329601 YRMOCRDRUPVXCD-AWEZNQCLSA-N 321.446 2.373 30 40 DEEB COc1ccc(C(=O)O/N=C(/C)N)cc1NC(=O)CC(C)C 227153933 BVKFNGOSBNAXDZ-UHFFFAOYSA-N 307.350 2.129 30 40 DEEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC 675082102 SKRSMGFSZDQILO-UHFFFAOYSA-N 320.194 2.100 30 40 DEEB COC(=O)[C@@H]1CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5431691 HTZWNGXQPGBMQX-OLULMYBYSA-N 322.277 2.244 30 40 DEEB O=C1N[C@@H]2CCCC[C@@H]2N/C1=C\C(=O)c1ccc(Cl)cc1 1663165 ADZVPYLQAPRLNN-ZHBQJWOISA-N 304.777 2.437 30 40 DEEB N#Cc1cccc(NC(=O)C[C@@H]2Oc3ccccc3NC2=O)c1 8135538 VZRQYFLXOFKBQI-HNNXBMFYSA-N 307.309 2.287 30 40 DEEB C=C(C)CNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 83496 PXIVHGPQMIGXBP-UHFFFAOYSA-N 316.430 2.347 30 40 DEEB O=C(C[n+]1cccc(CO)c1)c1ccc(Br)cc1 1668595 KFJABTHXLNFQGA-UHFFFAOYSA-N 307.167 2.112 30 40 DEEB COCCn1c(C)cc(C(=O)CN(CCC#N)CCC#N)c1C 34802351 MZNQLYJRTPIJAU-UHFFFAOYSA-N 316.405 2.063 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1 3219527 XKITYGJMFDCDTD-UHFFFAOYSA-N 300.339 2.344 30 40 DEEB Cc1nc(C)n([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 72235207 QNTVBPCEYRCDBU-INIZCTEOSA-N 309.373 2.244 30 40 DEEB COc1ccccc1C(=O)NCCC(=O)Nc1cccc(C#N)c1 6786720 LGFJKHQPXJSDTO-UHFFFAOYSA-N 323.352 2.325 30 40 DEEB COC(=O)c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409100689 WFXBNPIGKHQNMP-CXUHLZMHSA-N 300.274 2.222 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1 218363449 DBBZRWMAPRVORW-MELADBBJSA-N 313.806 2.397 30 40 DEEB N#Cc1ccc(=O)n(Cc2cccc(C(=O)N3CCCCC3)c2)c1 331439708 KRISYDUSTYPSLR-UHFFFAOYSA-N 321.380 2.394 30 40 DEEB C[C@H](NCCC(=O)Nc1sccc1C#N)[C@H](C)n1cccn1 69659100 IXSLVRIXGMCLLW-RYUDHWBXSA-N 317.418 2.384 30 40 DEEB O=C(NCC#Cc1ccccc1)c1cc(=O)[nH]c2ccccc12 22416908 AQRNPWLVKBNBLH-UHFFFAOYSA-N 302.333 2.310 30 40 DEEB O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)cc1Cl 7613233 YQJCOGXOBXCSLN-UHFFFAOYSA-O 315.224 2.078 30 40 DEEB COc1ccc(NC(=O)[C@H](C#N)C(=O)[C@H](C)SC)cc1OC 102766106 KPMRZTIVYVWSMV-GXSJLCMTSA-N 322.386 2.103 30 40 DEEB C=CCNC(=O)c1ccc(N[C@@H](C)Cn2nc(C)cc2C)nc1 95403118 NKAJRVQUTZYWPQ-ZDUSSCGKSA-N 313.405 2.311 30 40 DEEB COc1ccccc1SCC(=O)N(CCC#N)CCC#N 58249641 XQPYNUPGBYSDOJ-UHFFFAOYSA-N 303.387 2.443 30 40 DEEB CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccccc2)[C@H]1SC 62716305 AZLHRNNXXVVYNT-MRXNPFEDSA-N 319.382 2.192 30 40 DEEB N#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 5652386 XSTORONSJAQHMX-UHFFFAOYSA-N 316.338 2.130 30 40 DEEB CC(=O)Nc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 408962126 GVJSJGXNXADNQV-VXLYETTFSA-N 311.341 2.260 30 40 DEEB N#Cc1ccc(C(=O)N(CCc2ccccc2)[C@@H]2CCOC2)nc1 96460270 BWNVZRGBYZTEOI-QGZVFWFLSA-N 321.380 2.427 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@H]1[C@@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C 245239078 FCXQCEKYWCDHND-GRZALLJUSA-N 311.490 2.381 30 40 DEEB Cc1ccccc1NC(=O)[C@@H](C)Sc1ncc(C#N)c(N)n1 22033798 PSNBAFHXZLWHTF-SNVBAGLBSA-N 313.386 2.358 30 40 DEEB C#Cc1cccc(NCc2cc(=O)n3nc(CC)sc3n2)c1 40494050 ATYYVDMXMYSCFY-UHFFFAOYSA-N 310.382 2.307 30 40 DEEB COc1cc(C(=O)[C@@H](C)[n+]2ccccc2)ccc1OC(C)=O 1667119 WVHVVRRDZOYRJZ-GFCCVEGCSA-N 300.334 2.352 30 40 DEEB C#CCN1CCC(C(=O)N(C)c2cc(-c3ccccc3)[nH]n2)CC1 95350580 XHLJQRBOGYSHPO-UHFFFAOYSA-N 322.412 2.385 30 40 DEEB Cc1nn(CC(=O)c2c[nH]c3ccccc23)c(=O)c(C#N)c1C 26717157 ASWPHHWBLKZIKH-UHFFFAOYSA-N 306.325 2.096 30 40 DEEB C=CC[C@@H]1N(c2ccccc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3 100639015 CVIIEVKDNDVREO-VAVSNJLASA-N 311.337 2.002 30 40 DEEB O=S(=O)(/N=C(\O)C[C@@H]1CCCO1)c1ccc(F)cc1F 48459194 NCTXPORMWSNHBA-VIFPVBQESA-N 305.302 2.179 30 40 DEEB N/C(COc1ccccc1)=N/OCc1ccc2c(c1)OCCO2 65947684 QYFRKSIBCLHCFD-UHFFFAOYSA-N 314.341 2.326 30 40 DEEB CS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 6787680 QPMONWBHQNQDFK-UHFFFAOYSA-N 300.339 2.214 30 40 DEEB Cc1cc(C)n(CC(=O)Nc2ccc(CC#N)cc2)c(=O)c1C#N 32882646 INNPBMJCAKPVBZ-UHFFFAOYSA-N 320.352 2.042 30 40 DEEB C=CCn1c(CCNC(=O)c2ccc(F)cc2)n[nH]c1=S 85400192 BSUMQECIURFNJT-UHFFFAOYSA-N 306.366 2.238 30 40 DEEB N#C[C@@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@H]1c1ccco1 14163282 DPBUZILXYOGPNR-WCQYABFASA-N 320.308 2.395 30 40 DEEB NNC(=S)/N=C/c1ccc(-c2ccc(Cl)cc2C(=O)O)o1 101204776 DGOKIRQBITYKIQ-OMCISZLKSA-N 323.761 2.465 30 40 DEEB Cc1oc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c(C#N)c1C 107911348 LYLBIANOFCODMS-CNHKJKLMSA-N 315.402 2.343 30 40 DEEB Cc1ccc(OCC(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])n1 12635797 FCUOSBUUCYTFAB-UHFFFAOYSA-N 312.285 2.187 30 40 DEEB CN(C)[C@H](CNC(=O)COc1ccccc1C#N)c1ccccc1 3382633 DQBLDOLJYDAPJX-QGZVFWFLSA-N 323.396 2.356 30 40 DEEB C[C@@H](CC(=O)NC1(C#N)CCOCC1)C(=O)c1cccc(F)c1 73729963 VBVKCSLJISBUTL-LBPRGKRZSA-N 318.348 2.224 30 40 DEEB COC(=O)CCN(Cc1cc(F)ccc1C#N)C1CCOCC1 95965744 NAKAHWIOUUJNLH-UHFFFAOYSA-N 320.364 2.241 30 40 DEEB CC(C)[C@@H](N[C@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 97034649 KEHHRYMHQGBALT-RHSMWYFYSA-N 315.417 2.092 30 40 DEEB Cc1csc([C@@H]2CN(C(O)=Nc3ccnc(C)n3)CCO2)n1 328738308 KSFAWFIPYHQCAV-NSHDSACASA-N 319.390 2.169 30 40 DEEB Cc1nc(C)c(-c2nnc(/N=C(\O)C3=COCCO3)o2)s1 49029349 VRLYSFMHOSWGBH-UHFFFAOYSA-N 308.319 2.286 30 40 DEEB CCNC(=S)N/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 6205768 RAUDKVUIACMRBE-MHWRWJLKSA-N 317.374 2.203 30 40 DEEB CCN(CC)/N=N/c1ccc(S(=O)(=O)/N=C(\O)OC)cc1 4831834 LKDRENFVHHBVIL-FYWRMAATSA-N 314.367 2.276 30 40 DEEB COc1cc2ncc(=O)n(Cc3ccccc3C#N)c2cc1OC 72296217 DXYMAABXOAMSEP-UHFFFAOYSA-N 321.336 2.334 30 40 DEEB N#Cc1cn(C2CC2)c(=O)n(Cc2cccc3ccccc23)c1=O 29750125 LILMCDRYSLOBLC-UHFFFAOYSA-N 317.348 2.418 30 40 DEEB N#Cc1cc(NCC(=O)NC2CCCCC2)ccc1[N+](=O)[O-] 97144700 DLZLAVYLMDEYIH-UHFFFAOYSA-N 302.334 2.327 30 40 DEEB CS(=O)(=O)/N=C(\O)c1csc(-c2ccccc2F)n1 49135075 YPZRMIGFKGFSHR-UHFFFAOYSA-N 300.336 2.213 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3cccn3)C2)cc1 65609505 GGSRCHHSCIUONJ-MRXNPFEDSA-N 324.384 2.192 30 40 DEEB N#C[C@@H](C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1ccccn1 6831242 UUKOTYHLKAPIDN-CQSZACIVSA-N 319.320 2.225 30 40 DEEB CCc1nnc(SCC(=O)Nc2sccc2C#N)n1C 17031579 OTDZQTAOUKMAFS-UHFFFAOYSA-N 307.404 2.041 30 40 DEEB N#CCc1cccc(C(=O)NCC[S@@](=O)c2ccccc2)c1 71896466 MQPGHUOQZZYNIO-QFIPXVFZSA-N 312.394 2.290 30 40 DEEB CCc1nnc(N2CCc3nc(N)sc3C2)c(C#N)c1CC 95411919 CEDRNJYWIASXRL-UHFFFAOYSA-N 314.418 2.074 30 40 DEEB C=CCN(c1ccc(C(=O)N[C@@H](C)C(C)C)cc1)S(C)(=O)=O 225199369 SOSAMVITDUJFLL-ZDUSSCGKSA-N 324.446 2.413 30 40 DEEB CC(C)N1CC[C@H](N[C@H](C)c2ccc(OCC#N)cc2)C1=O 95406476 AOGKSPGLWQIGSB-CJNGLKHVSA-N 301.390 2.249 30 40 DEEB COCCN(CC(F)F)C(=O)[C@H](C)Oc1cccc(C#N)c1 83888378 ZDKZMCVUKVJTEB-NSHDSACASA-N 312.316 2.066 30 40 DEEB COC(=O)c1ccccc1NC(=O)COc1ccc(C#N)cc1 5108939 WMYVHUFOQCCERO-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB COC[C@@H]1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CN1C 1614947600 DUWJJDQTKBOHOU-HNNXBMFYSA-N 319.449 2.030 30 40 DEEB CC/N=C1/S[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1CC 100105502 LUOBTWRPMYCHBS-FUYOWACXSA-N 323.393 2.494 30 40 DEEB COc1ccc(CNC(=O)N2CCC(C#N)CC2)c(OC)c1 58245464 UMKXJNXRUKYOPR-UHFFFAOYSA-N 303.362 2.149 30 40 DEEB COCc1cccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)c1 58265366 FMIRHWRCQGVKGU-AWEZNQCLSA-N 309.325 2.189 30 40 DEEB CC(C)c1n[nH]c(/N=C(\O)CNC(=O)/C=C/c2ccccc2)n1 58329920 BJFJVIAIJBQKKN-CMDGGOBGSA-N 313.361 2.346 30 40 DEEB C#CCNC(=O)C1(S(=O)(=O)c2ccc(C)c(C)c2)CCCC1 58438354 ZQWBFFOGONSZSH-UHFFFAOYSA-N 319.426 2.139 30 40 DEEB N#Cc1cc(Br)ccc1NCCNC(=O)C1CC1 96008427 XYARUNLPURBMHA-UHFFFAOYSA-N 308.179 2.259 30 40 DEEB N#Cc1cccc(NCC(=O)N2CCN(c3ccccc3)CC2)c1 9322113 JHLLNRRHEDZFQG-UHFFFAOYSA-N 320.396 2.319 30 40 DEEB C#CCCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 71841791 KFAWCBQAKZFENR-UHFFFAOYSA-N 323.396 2.431 30 40 DEEB C[C@@H](N)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 95972606 WAHKIDDYWOIDHZ-LLVKDONJSA-N 301.371 2.379 30 40 DEEB CN1CCC(N2CC[C@H](c3nc4ccc(C#N)cc4[nH]3)C2)CC1 35446857 RMULRAIVMHBLCJ-AWEZNQCLSA-N 309.417 2.318 30 40 DEEB biogenic,in-vitro C=CCOCc1cncc2c1CCN(C(=O)c1cccnc1)C2 96059291 WUCKUPHOVQRVIT-UHFFFAOYSA-N 309.369 2.378 30 40 DEEB N#CCN(CC#N)C(=O)CCc1ccc(OC(F)(F)F)cc1 66645093 NHVHEFASKWPEML-UHFFFAOYSA-N 311.263 2.394 30 40 DEEB C[C@@H](CC#N)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 53610764 FBYJKHLSZAWXRW-AWEZNQCLSA-N 310.401 2.157 30 40 DEEB C=CCN(Cc1cccc(Br)c1)S(C)(=O)=O 95437193 WUNASIGZISUXEK-UHFFFAOYSA-N 304.209 2.397 30 40 DEEB COCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC 20636044 RKXKQYPXQYIHIZ-UHFFFAOYSA-N 309.329 2.005 30 40 DEEB COc1ccccc1N/N=C1/C(=N)N(c2ccccc2)N=C1N 16948994 IJMUSPDZPJJRON-HWBHATMGSA-N 308.345 2.233 30 40 DEEB COc1cc(Cl)c(/C=N/n2c(C)nnc2S)cc1OC 408870306 UIVVALLWULUOKN-MKMNVTDBSA-N 312.782 2.428 30 40 DEEB N#C[C@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218033014 UCXCVOVWRAUQCM-YESZJQIVSA-N 313.378 2.129 30 40 DEEB CCOC(=O)/C(=C\NC1CC1)C(=O)c1cc(F)c(F)cc1F 143147925 YODDWEGNOAHSLZ-YFHOEESVSA-N 313.275 2.486 30 40 DEEB Cn1cc(CC(=O)NCC#CCN2CCCCC2)c2ccccc21 75164739 KHLDCSLIBNGTGQ-UHFFFAOYSA-N 323.440 2.326 30 40 DEEB CS(=O)(=O)c1nc2ccccc2n1Cc1ccc(C#N)cc1 9112790 IHKZJNMDTWEQDK-UHFFFAOYSA-N 311.366 2.360 30 40 DEEB CCN(CC)CCCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 4622904 DYIAJQRBIDXGJB-UHFFFAOYSA-N 301.350 2.482 30 40 DEEB N/C(=N\OCC(=O)Nc1ccc(F)cc1F)c1cccs1 50512739 RQNDXKJFTLPZPR-UHFFFAOYSA-N 311.313 2.302 30 40 DEEB COC(=O)C[C@H](C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 101088430 UOIFUBBUJMHVBB-GYXDYACRSA-N 300.698 2.324 30 40 DEEB CCCC(=O)C1=C(N2CCCC2)CC(C)(C)[C@@H](C(=O)OC)C1=O 294728 UWSUHRCVVNJKBR-OAHLLOKOSA-N 321.417 2.494 30 40 DEEB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C=O)cc1 107338 PQBOEVCLLCNGOW-MWLCHTKSSA-N 307.396 2.498 30 40 DEEB CN1CCN(c2oc(COc3ccc(F)cc3)nc2C#N)CC1 108410 BWVVPUOZHJGVCM-UHFFFAOYSA-N 316.336 2.016 30 40 DEEB C=C(C)C#C[C@@](O)(C(=O)OC1CCN(C)CC1)c1ccccc1 1558432 HNFSQQPBCHYZKE-IBGZPJMESA-N 313.397 2.091 30 40 DEEB in-vitro N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(O)cc1 9262161 DVEXWGMOZHBGTL-DOMZBBRYSA-N 304.309 2.423 30 40 DEEB C[C@H](OCC1CC1)/C(O)=N/S(=O)(=O)c1cc(F)ccc1F 58291090 GLYZPQQYPFPAEX-QMMMGPOBSA-N 319.329 2.425 30 40 DEEB CSC[C@H](C)/C(O)=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1 67000950 UCXQIHLTNKVEAW-QMMMGPOBSA-N 318.376 2.239 30 40 DEEB CCCCOc1cccc(/C=N/Nc2nc(=O)[nH]nc2C)c1 4422777 OALPMJKGIOLSSC-MHWRWJLKSA-N 301.350 2.098 30 40 DEEB CC[C@@H]1CN(C(C)=O)CC[C@H]1NCc1ccc(OC)c(C#N)c1 89948871 AWHZCCLSKRWTFZ-NVXWUHKLSA-N 315.417 2.303 30 40 DEEB C[C@@H](Oc1ccccc1Br)/C(O)=N/S(C)(=O)=O 79029108 HWOBWMKJGXNSOW-SSDOTTSWSA-N 322.180 2.133 30 40 DEEB NC(=S)N/N=C1/c2ccccc2[C@H]2Nc3ccccc3N[C@H]12 5590399 OFQNHPHZHAPBRM-NSAGDATQSA-N 309.398 2.185 30 40 DEEB COC(=O)c1cccc(OS(=O)(=O)c2ccccc2C#N)c1 22455141 SSAREOHNHWTXME-UHFFFAOYSA-N 317.322 2.113 30 40 DEEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](S)[C@@H]1S 4775632 RFGCYUQJOGDEIA-XQZGEAEESA-N 314.428 2.069 30 40 DEEB CC(C)(C)C(=O)N1CCC[C@H](C(=O)NC2(C#N)CCCC2)C1 67918290 QGBNYLFTPDCASB-ZDUSSCGKSA-N 305.422 2.224 30 40 DEEB CCN(Cc1ccccc1)S(=O)(=O)/N=C(\O)c1ccn(C)c1 95418605 UUBUQXKQIBBCFW-UHFFFAOYSA-N 321.402 2.097 30 40 DEEB COc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccccc1 409070420 GFELHJMWHPKXGI-XNTDXEJSSA-N 307.327 2.271 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1cccs1 97953735 XDSVNLUATLTSFL-OFQRWUPVSA-N 307.415 2.252 30 40 DEEB Cc1cc(C#N)ccc1C(=O)N(CCS(C)(=O)=O)C(C)(C)C 97100967 XBWANJXFSVPODJ-UHFFFAOYSA-N 322.430 2.152 30 40 DEEB C/C(=N/N)c1sc(-c2nc(C)c(/C(C)=N\N)s2)nc1C 5810476 JOWMEHSZVVZBJG-MZAUSLISSA-N 308.436 2.249 30 40 DEEB Cc1csc([C@H](C#N)C(=O)[C@H](C(C)C)N2CCCC2=O)n1 73087322 IRRXWOXGZWNEFL-YPMHNXCESA-N 305.403 2.275 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H]1C[C@H]1C 52132205 YVDDMKXQVZABFJ-GRYCIOLGSA-N 310.357 2.478 30 40 DEEB C=CCN1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1 41283063 JYHRPMLHOVMBKA-UHFFFAOYSA-N 314.389 2.049 30 40 DEEB C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1 5042743 VMJBQEMAEFETDU-OAHLLOKOSA-N 316.357 2.442 30 40 DEEB COc1cc(C)nc(CO/N=C(/N)c2ccc(N(C)C)cc2)c1 89587403 VJFYWZRQQHPHLK-UHFFFAOYSA-N 314.389 2.302 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccco1)C2 96056900 HNDRKOMVWPUHDL-NVXWUHKLSA-N 305.374 2.494 30 40 DEEB CCOC(=O)C1(O)CCN(c2c(Cl)cccc2C#N)CC1 96444372 IWTNVYVUQLCUAP-UHFFFAOYSA-N 308.765 2.106 30 40 DEEB COc1cc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)ccc1C 104055766 WYPMTVLFKOXJGZ-ZDUSSCGKSA-N 309.325 2.360 30 40 DEEB COc1ccc(N[C@H](C)C(=O)Nc2sccc2C#N)cn1 30009550 LFHLZYYFDUMUTK-SECBINFHSA-N 302.359 2.462 30 40 DEEB CCN1C(=S)SC(=O)/C1=C1/C(=O)N(C)c2ccccc21 101430029 SYPPBWAOCQXKAB-KHPPLWFESA-N 304.396 2.254 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)C(=O)C2(C#N)CCCC2)c1 58216930 SYWUNCRUQDOFHE-UHFFFAOYSA-N 309.369 2.149 30 40 DEEB COc1cc(/C=N/S(=O)(=O)c2ccccc2)cc(OC)c1O 13126858 YYOLLYBPXIFCIA-MHWRWJLKSA-N 321.354 2.217 30 40 DEEB CNC(=O)[C@H]1CN(Cc2cccc(C#N)c2)c2ccccc2O1 7254616 UIEMBKXOZXBGHA-QGZVFWFLSA-N 307.353 2.072 30 40 DEEB CCOC1(OCC)CCN(C(=O)OC(C)(C)C)[C@H](C=O)C1 16124503 UBRBCIWFTCYRNP-LBPRGKRZSA-N 301.383 2.354 30 40 DEEB N#Cc1cc(F)c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c(F)c1 95447892 RXUDTPYWKQOSTA-GOEBONIOSA-N 314.291 2.225 30 40 DEEB N#Cc1c(NCCC(=O)NCc2ccccc2)nc2ccccn12 97082440 WXOGJDCGNBYROX-UHFFFAOYSA-N 319.368 2.324 30 40 DEEB C[C@@](O)(CNC(=O)c1ccc(C#N)cn1)c1ccccc1Cl 97143390 PHSRODVGDHMWTN-MRXNPFEDSA-N 315.760 2.244 30 40 DEEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC#N)C1CCCC1 95960662 XRRAABIZWMBQOA-UHFFFAOYSA-N 323.374 2.360 30 40 DEEB Cc1nc(-c2ncccn2)sc1C(=O)N(C)C[C@@H](C)C#N 95955489 LXSRYIXKQLHVGL-VIFPVBQESA-N 301.375 2.140 30 40 DEEB C[C@@H]1CN=C(N2CCN(Cc3cccc(C#N)c3)CC2)S1 96449198 ZPKPWNUKAASWFE-CYBMUJFWSA-N 300.431 2.167 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1Cn1cccn1 70005373 VANNRXRERBGZOL-ZBFHGGJFSA-N 324.384 2.213 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1cc2cc(C(F)(F)F)ccc2n1C 101372588 CKXMVPFOSFVKCJ-JTQLQIEISA-N 323.274 2.266 30 40 DEEB CC[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(CC)C1=O 4538137 NQSIITAOQQRDGO-MDBUJETNSA-N 318.445 2.167 30 40 DEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cc(C)c(O)c(C)c2)C(=O)O1 102500276 SUYAEGIMQJUTEY-RGDDUWESSA-N 300.310 2.237 30 40 DEEB COc1ccc([C@H]2C(C(C)=O)=C(C)NC(=S)N2C(C)=O)cc1 6604114 JRKZOIGSTKYLDV-HNNXBMFYSA-N 318.398 2.336 30 40 DEEB CCOC(=O)C[N+]12CCC(CC1)[C@H](OC(=O)c1ccccc1)C2 1831874 ZIAWRMHVMFDACK-NLGTXKQRSA-N 318.393 2.016 30 40 DEEB CC/N=C(\NCc1cccc(OC)c1)NCc1cc(C)on1 95397070 UINMIQOCWOQWOJ-UHFFFAOYSA-N 302.378 2.247 30 40 DEEB N#CC1(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)CCCC1 71858728 YXIHBVFMSYBYEI-UHFFFAOYSA-N 313.336 2.311 30 40 DEEB CC(C)c1cccc(O[C@@H](C)C(=O)N2CCOC[C@H]2C#N)c1 76042271 IBKMVQQYRPSGHP-DZGCQCFKSA-N 302.374 2.328 30 40 DEEB C[C@@H]1CN(C[C@H](C#N)CCC#N)CCN1C(=O)OC(C)(C)C 126366160 QGIUSLPYDFEZJQ-KGLIPLIRSA-N 306.410 2.371 30 40 DEEB CCN(CC)S(=O)(=O)c1cc(C#N)c(N)c(C(F)(F)F)c1 223704949 PKJNMSMFBYUCHC-UHFFFAOYSA-N 321.324 2.190 30 40 DEEB COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 253504794 LZOYWSPVLBDFBS-PRSFTHDCSA-N 311.381 2.099 30 40 DEEB biogenic,in-vitro C#CCN(CC(=O)NCC(F)(F)F)[C@H]1CCc2ccccc21 52845777 DCNFMGOMKIQVRK-AWEZNQCLSA-N 310.319 2.288 30 40 DEEB CC1(C)CC(=O)C(=CN[C@@H](Cc2ccccc2)C(=O)O)C(=O)C1 487483 YZPUGJVDDOEDHV-AWEZNQCLSA-N 315.369 2.114 30 40 DEEB biogenic Cc1cc2c(cc1C)O[C@H](C(=O)N[C@]1(C#N)CCSC1)C2 79861074 PFAMVGGADKPAAZ-HOCLYGCPSA-N 302.399 2.122 30 40 DEEB C=CCn1c(SCCO)nc2sc3c(c2c1=O)CCC3 7037973 FDDGYVIPUDMWTO-UHFFFAOYSA-N 308.428 2.217 30 40 DEEB Cc1cnn(C[C@H]2CN(Cc3cc(C#N)ccc3F)CCO2)c1 69445304 JUMGXMSQKDIARH-MRXNPFEDSA-N 314.364 2.103 30 40 DEEB COc1cc(F)c(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1OC 69654366 LZTMEIRUWYYEQF-INIZCTEOSA-N 323.368 2.309 30 40 DEEB CC[C@H](O)[C@@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C 89942810 OTASWUFVYLUEGF-GJZGRUSLSA-N 322.430 2.181 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)nc1 76044661 SGRXXVOXFQFLBU-CYBMUJFWSA-N 309.329 2.191 30 40 DEEB C=CCNC(=O)CN1CCC(CCc2ccc(O)cc2)CC1 40050457 AMLNVTMXZZJFMF-UHFFFAOYSA-N 302.418 2.339 30 40 DEEB C#CCOc1ccccc1NC(=O)N[C@@H]1CCc2cn[nH]c2C1 253431419 RRIQUIURVHPKRV-CYBMUJFWSA-N 310.357 2.101 30 40 DEEB C[C@H]1CC(=O)c2c(OCC(=O)NCCC#N)ccc(Cl)c21 31857029 CPCFQMUQJKDRBO-VIFPVBQESA-N 306.749 2.439 30 40 DEEB CCOC(=O)c1c(C)[nH]c(C)c1C1=NN/C(=N\C2CC2)SC1 21264524 IHMYFLZUELCDEB-UHFFFAOYSA-N 320.418 2.367 30 40 DEEB COCC(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 102367540 AKRUZIHTJAWBPV-OQLLNIDSSA-N 303.358 2.057 30 40 DEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(O)c1 9262300 GZAMEGWUBRBKCZ-SWLSCSKDSA-N 304.309 2.423 30 40 DEEB C[C@@H](c1ccccn1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 97378936 QDAAHCAOVKHKBL-HNNXBMFYSA-N 320.396 2.472 30 40 DEEB Cc1ccccc1-n1c(SCC#N)nnc1N1CCOCC1 9322809 LFWUALASMXNVGF-UHFFFAOYSA-N 315.402 2.028 30 40 DEEB C=CCNC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C 5528870 HJDTYUCWQICDMF-IUODEOHRSA-N 302.399 2.337 30 40 DEEB C=C(C)CN(CC)C(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1 69772847 VKNKQTNSGCBLMS-LBPRGKRZSA-N 313.394 2.413 30 40 DEEB CS[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H]1N(C)C 95976756 MKRYKPCCNDCBFH-KGLIPLIRSA-N 304.419 2.068 30 40 DEEB C/N=C(/NC)N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1 95964373 RWSUVZHYOBXBJC-CYBMUJFWSA-N 314.355 2.075 30 40 DEEB O=C(OCc1ccccc1)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 254824358 SSVLHTOYYHGIND-IGQOVBAYSA-N 313.309 2.062 30 40 DEEB Cc1cccc(S(=O)(=O)NCC(F)(F)C(F)F)c1C#N 585141466 VFUWRBGHTLVAGL-UHFFFAOYSA-N 310.272 2.045 30 40 DEEB Cc1noc(C)c1CN1C[C@H]2CN(c3ncccc3C#N)C[C@@H]2C1 2086850144 HTCAERKIXGTMCP-HOTGVXAUSA-N 323.400 2.126 30 40 DEEB N#Cc1ccc(NCCNC(=O)c2cccc(Cl)c2)nc1 32828154 NXKFLCHYVUDWOQ-UHFFFAOYSA-N 300.749 2.449 30 40 DEEB N#Cc1cccc(CNC(=O)NCc2ccc3c(c2)OCCO3)c1 42310926 XHORNKQRTKHTNA-UHFFFAOYSA-N 323.352 2.329 30 40 DEEB N#CCSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 4167871 OMZQUWKLATXAKP-LLVKDONJSA-N 301.371 2.191 30 40 DEEB N#CCC(=O)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F 6674593 IFSFEQRXEZSDRQ-LBPRGKRZSA-N 303.284 2.320 30 40 DEEB CN(C)C(=O)NCCNc1cc(C#N)c2cc(Cl)ccc2n1 97237801 SDXGZAJTAMMAKC-UHFFFAOYSA-N 317.780 2.443 30 40 DEEB C=C(C)CN(CC)S(=O)(=O)c1cc(C(=O)OC)ccc1F 58005865 XWNCBYIRGFFBSQ-UHFFFAOYSA-N 315.366 2.199 30 40 DEEB Cc1nn(C)cc1C(=O)/C=C/c1ccc(-n2cncn2)c(F)c1 44972481 NQZFLPZJHHHVLM-GQCTYLIASA-N 311.320 2.344 30 40 DEEB COC(=O)c1ccc(CSc2ncc(C#N)c(N)n2)cc1 22031105 BIRHOWZKZUHWCF-UHFFFAOYSA-N 300.343 2.009 30 40 DEEB N#Cc1cccc(NC(=O)CCNC(=O)Cc2ccccc2)c1 12773528 KHCJXHKZZOUOJJ-UHFFFAOYSA-N 307.353 2.246 30 40 DEEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1 4306327 ZATYXXSZJFJJMU-UHFFFAOYSA-N 304.285 2.448 30 40 DEEB C[C@@H](C#N)CN(C)C(=O)[C@H](c1ccccc1)N1CCSCC1 65523113 CDWUXAQWXVSRCK-HOCLYGCPSA-N 317.458 2.395 30 40 DEEB C[C@H]1CCCC[C@@H]1NC(=O)CO/N=C/c1ccc2c(c1)OCO2 6949500 WSXRZKAPVWCLIS-XDTOLHLPSA-N 318.373 2.461 30 40 DEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H]1C#N 242548256 LFPDCPLQBOEOAD-QJPTWQEYSA-N 314.204 2.489 30 40 DEEB N#CC1CCC(CNC(=O)NCCCOC2CCOCC2)CC1 252480119 BWCGNTWHNYRABK-UHFFFAOYSA-N 323.437 2.201 30 40 DEEB O=C(/C=C/c1c(O)c2cccnc2[nH]c1=O)c1ccccc1O 6382965 JCVVCLLMMPPFTM-BQYQJAHWSA-N 308.293 2.230 30 40 DEEB N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1 19862961 VIKGGMVBPDFZFM-UHFFFAOYSA-N 316.336 2.096 30 40 DEEB Cc1nn(-c2ccccc2)c(COC(=O)c2cnn(C)c2)c1C#N 10800297 ORPNXXVYEWQSNB-UHFFFAOYSA-N 321.340 2.143 30 40 DEEB Nc1nc2cc(S(=O)(=O)/N=C3\CCCCCN3)ccc2s1 2654588 LSIIJJCNQUULQK-UHFFFAOYSA-N 324.431 2.129 30 40 DEEB C=CCCC(=O)N1C[C@@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]2C1 1888842739 MBRSKKIIFHAWRO-GASCZTMLSA-N 312.417 2.215 30 40 DEEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\n2cnnc2)o1 259868 PIAAMHIRKCRJEO-IDUWFGFVSA-N 313.273 2.337 30 40 DEEB COc1ccccc1C(=O)O/N=C1\C(=O)N(C)c2ccccc21 282609 AXBTZVFTTUAHFI-SDXDJHTJSA-N 310.309 2.233 30 40 DEEB Cc1cccc(OCCNC(=O)CNc2cccc(C#N)c2)c1 24040469 WGRFMLGSXRFNGP-UHFFFAOYSA-N 309.369 2.474 30 40 DEEB CCN(CC)CC#CCN1C[C@](C)(CCC#N)C(=O)C[C@@H]1C 24980885 YHKZBZYJJPBKQT-WMZOPIPTSA-N 303.450 2.305 30 40 DEEB Cc1oc(NC(=O)[C@@H](C)N2C[C@H](C)O[C@H](C)C2)c(C#N)c1C 25411693 UZMCPQMTNSEYQN-JFGNBEQYSA-N 305.378 2.204 30 40 DEEB COc1ccc(CNC(=O)NCC#Cc2ccccc2)cc1O 45431403 UTASWRHLOJFCDO-UHFFFAOYSA-N 310.353 2.252 30 40 DEEB COc1cc(C(=O)/C=C/c2cccnc2)ccc1S(C)(=O)=O 57809991 ZIUYABXESHVKTQ-FNORWQNLSA-N 317.366 2.390 30 40 DEEB C[C@H](C#N)Sc1nc(CN2CCOCC2)nc2ccccc12 58369442 YEHZMSZOLRMHJN-GFCCVEGCSA-N 314.414 2.466 30 40 DEEB N#Cc1cccnc1OC1CCN(C(=O)c2ccncc2)CC1 96119286 CMURKPFTQSFOOL-UHFFFAOYSA-N 308.341 2.032 30 40 DEEB Cc1ccc(NC(=O)CCN=C(N(C)C)N(C)C)c(Cl)c1 97212335 UQTXODWKQSXOLC-UHFFFAOYSA-N 310.829 2.456 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@H]1[C@@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C 100364788 FCXQCEKYWCDHND-MBGYTDRXSA-N 311.490 2.381 30 40 DEEB C=CCN(c1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1 224367421 JTYNEXQEVNPEPC-UHFFFAOYSA-N 316.382 2.167 30 40 DEEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1 409217543 PWBQLOBWWWSTIE-UHFFFAOYSA-N 323.283 2.365 30 40 DEEB COC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 7053828 PPRMHSLTPXLVMZ-UHFFFAOYSA-N 316.338 2.146 30 40 DEEB Cc1ccn(Cc2cccc(C(=O)NCC(C)C)c2)c(=O)c1C#N 97148283 LEGUPAJZTREJDF-UHFFFAOYSA-N 323.396 2.463 30 40 DEEB CN(CC#N)S(=O)(=O)c1ccc(SC(F)(F)F)cc1 97114278 VXWAJHFMTGPMFY-UHFFFAOYSA-N 310.322 2.443 30 40 DEEB N/C(=N\OC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccnc1 13142649 STRRCOINMXFZSK-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB C/N=C(/NCCCn1ccnc1)NCCSc1ccccc1 95397545 ICNUTFNEJPTBHM-UHFFFAOYSA-N 317.462 2.231 30 40 DEEB C=CCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1 6110178 IRAYYTVQMGEHAY-UHFFFAOYSA-N 307.361 2.423 30 40 DEEB Cn1cccc1[C@H]1CCCN1S(=O)(=O)c1ccccc1C#N 14101950 LXAZDFGSEADJGH-OAHLLOKOSA-N 315.398 2.423 30 40 DEEB C=C(Cl)CN1CCN(CC(=O)N(C)C2CCCCC2)CC1 69738858 YPSXZLSHCHYVFA-UHFFFAOYSA-N 313.873 2.148 30 40 DEEB CN(C)C(=O)CN/C(=N/Cc1ccccc1)NCc1ccccc1 97001167 XWVBSEDBEXJGHG-UHFFFAOYSA-N 324.428 2.010 30 40 DEEB CCCN1CCC(N/C(=N/C)NCCc2ccccc2)CC1 75583523 UDUZDEXFEDAWSE-UHFFFAOYSA-N 302.466 2.269 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)c2cscn2)cc1C 78411393 CSQWPWDXTOEENN-UHFFFAOYSA-N 312.372 2.154 30 40 DEEB N#Cc1ccc(OC[C@@H]2CN(C3CCC3)Cc3cncn3C2)nc1 96207669 KIDJSLWZUVWBSM-OAHLLOKOSA-N 323.400 2.213 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(CC3CCOCC3)C2)c1 1776001262 IHXDKOMQUBTZDU-QGZVFWFLSA-N 315.417 2.471 30 40 DEEB C=C(C)C(=O)N1CCC[C@]2(CCCN(Cc3ccnn3C)C2)C1 2056224653 OLDHRLMFLHEXMV-SFHVURJKSA-N 316.449 2.201 30 40 DEEB Cc1cc(C(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)c(C)o1 51450848 FXQYUKKVVZPKKD-OAHLLOKOSA-N 314.389 2.098 30 40 DEEB C=CC[C@H]1N(c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 4028984 CVIIEVKDNDVREO-KAYRBKQESA-N 311.337 2.002 30 40 DEEB biogenic N#Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cc1 3274944 LRXGYRVWFPTFTA-UHFFFAOYSA-N 308.337 2.074 30 40 DEEB Cc1ccc([C@@]2(C)NC(=O)N(Cc3ccccc3C#N)C2=O)o1 58202769 JMQAJAOSYYOWFL-QGZVFWFLSA-N 309.325 2.427 30 40 DEEB N#CCSCC(=O)NCCNc1ncc(Cl)cc1Cl 48782828 WQEGPIWODFVACK-UHFFFAOYSA-N 319.217 2.173 30 40 DEEB CCOC(=O)c1nnsc1/N=C/Nc1cccc([N+](=O)[O-])c1 4477825 VVVMYFMVQQDCDY-UHFFFAOYSA-N 321.318 2.395 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 7667701 ZJJSRLZXRZZJJW-UHFFFAOYSA-N 324.402 2.016 30 40 DEEB N#Cc1cn(Cc2nnsc2Cl)c2ccccc2c1=O 70039587 XBMJCZDXGVFYLF-UHFFFAOYSA-N 302.746 2.426 30 40 DEEB C=CCOc1ccc(NC(=O)C(=O)NCc2ccco2)cc1 408709373 RSAMABNZQXUXEI-UHFFFAOYSA-N 300.314 2.099 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 250911294 DWGYWOFWGFHVQU-ZRGQXXONSA-N 310.353 2.232 30 40 DEEB N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2nccs2)C1 48367934 UPHTYGDYXAXAMU-GFCCVEGCSA-N 313.386 2.265 30 40 DEEB C=CCn1nnnc1SCc1noc(-c2ccccc2)n1 69623943 BGHDFDUWMSOBJY-UHFFFAOYSA-N 300.347 2.201 30 40 DEEB C[C@H](/C(O)=N/S(C)(=O)=O)N1CCC(Cc2ccccc2)CC1 97142066 NWMNIQRQJXXAAF-CYBMUJFWSA-N 324.446 2.246 30 40 DEEB N#Cc1cccc(NC(=O)N2CCC[C@H](Cn3cncn3)C2)c1 95994999 MVMXUOFQNDOCBG-AWEZNQCLSA-N 310.361 2.094 30 40 DEEB C[C@H]1CSC(SCc2cc(O)n3ncc(C#N)c3n2)=N1 89525260 WOSDWJZIBUTXFM-ZETCQYMHSA-N 305.388 2.031 30 40 DEEB Cc1ncc(N=C(O)[C@H]2COCCN2CC(F)(F)F)s1 329409008 ACNLNSHVZFZEJM-MRVPVSSYSA-N 309.313 2.303 30 40 DEEB C[C@@H]1CN(S(=O)(=O)CCCCC#N)[C@H](c2ccccc2)CO1 96433548 ZPWDMILUWBUASX-ZBFHGGJFSA-N 322.430 2.472 30 40 DEEB O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cccs1 90730816 ZFHXOOSLJHBPAZ-UHFFFAOYSA-N 315.350 2.289 30 40 DEEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1NC1CC1 1504308206 NLWAJKADNAPQCE-UHFFFAOYSA-N 302.183 2.158 30 40 DEEB Cc1ccc(C(=O)Oc2cccc(/C=N/NC(N)=S)c2)cc1 566098 YOOWMYMKJSPEPK-VCHYOVAHSA-N 313.382 2.381 30 40 DEEB O/N=C1/C(c2ccccc2)=Nc2nnnn2[C@@H]1c1ccccc1 5684645 RBBMVGUGKGBRIB-ATPAHOSSSA-N 304.313 2.227 30 40 DEEB N#Cc1c(CCCNC(=O)c2ccc3c(c2)CCCC3)n[nH]c1N 12559916 ZBTMUYGXDJUZGL-UHFFFAOYSA-N 323.400 2.105 30 40 DEEB C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 51535249 YGPKANAPGMUXNL-OKILXGFUSA-N 314.385 2.414 30 40 DEEB NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 2669147 ALJTXYPNJRGCAV-VGOFMYFVSA-N 306.372 2.490 30 40 DEEB CCN(C(=O)COc1c(C)nn(C)c1C)c1ccc(C#N)cc1 95435355 CIQMMOCUPQWDGW-UHFFFAOYSA-N 312.373 2.341 30 40 DEEB CCn1nccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 17032459 WWTJKVYVFXYTBF-AWEZNQCLSA-N 312.377 2.153 30 40 DEEB C=C(C)CN(C)C(=O)N[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 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GJPAIAGESJRJHN-JXMROGBWSA-N 323.146 2.233 30 40 DEEB C=CCSCC(=O)NCc1ccccc1N1CCOCC1 58283703 IRHRPQLAWVGJKM-UHFFFAOYSA-N 306.431 2.059 30 40 DEEB N#Cc1ccc(NCc2ccc(CN3CCOCC3)cc2)nc1 28757713 OQZHULNPFXJGJB-UHFFFAOYSA-N 308.385 2.398 30 40 DEEB Cn1nc(C(=O)Nc2sccc2C#N)c2ccccc2c1=O 2623229 SVWUCCSMKXPDHR-UHFFFAOYSA-N 310.338 2.119 30 40 DEEB N#CCN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 3537430 LUXZFLXKXALDBC-GOSISDBHSA-N 305.337 2.200 30 40 DEEB C/N=C(/NCCCn1ccnc1)NCc1cc(C)c(F)c(C)c1 97021898 UHXFLECTKXLQMN-UHFFFAOYSA-N 317.412 2.394 30 40 DEEB C=CCNC(=O)CSc1nnnn1-c1cc(Cl)ccc1C 5016348 CYKAHSVGNUJKLW-UHFFFAOYSA-N 323.809 2.018 30 40 DEEB CCOC(=O)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(C)=O 5165534 FKWLVYRNGMCJGT-GHXNOFRVSA-N 308.330 2.248 30 40 DEEB N#Cc1cc(F)c(N[C@@H]2CC(=O)N(CC(F)(F)F)C2)c(F)c1 96413761 ZJPWQGAQMWLIMR-MRVPVSSYSA-N 319.233 2.412 30 40 DEEB C[C@@H](O)CC(C)(C)CNC(=O)NCc1ccc(C#N)cc1F 84636972 MLABPANENXTEPW-LLVKDONJSA-N 307.369 2.294 30 40 DEEB CC(C)(C)[C@H](O)CN1CCN(Cc2ccc(C#N)cc2)CC1 69630529 ABENXZOJOBDMGJ-QGZVFWFLSA-N 301.434 2.083 30 40 DEEB N#CC1(NC(=O)c2ccc(N3CCOCC3)c(F)c2)CCCC1 69878590 MOODKBUDMQROPC-UHFFFAOYSA-N 317.364 2.228 30 40 DEEB C=CCOc1ccc(C(=O)O[C@@H]2C[C@H](C)OC2=O)cc1OC 65584883 DDEVDWMPYLFBGG-IINYFYTJSA-N 306.314 2.121 30 40 DEEB N#Cc1ccc(S(=O)(=O)CCN2CCc3ccccc32)cc1 81512226 BTTFOGPKQFFMPN-UHFFFAOYSA-N 312.394 2.395 30 40 DEEB C=CCc1ccccc1OCc1ncc(CCC(=O)O)c(=O)[nH]1 223443593 MUGAUCOZDWCKSK-UHFFFAOYSA-N 314.341 2.095 30 40 DEEB C[C@H](Cn1cnc(C#N)c1C#N)C(=O)c1ccc(F)c(F)c1 97379908 ATTRBZKHBUSANL-SECBINFHSA-N 300.268 2.424 30 40 DEEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ncn[nH]2)c1 5736783 RVEDBUVNJJOGST-UHFFFAOYSA-N 315.402 2.461 30 40 DEEB N#Cc1ccc(C(=O)NC2CCN(C(=O)c3ccco3)CC2)cc1 11528902 BKYQYZFXAVZJEI-UHFFFAOYSA-N 323.352 2.186 30 40 DEEB C=CCN(C(C)=O)c1nc(C)c(Br)c(OC)n1 182368 BYXQYWSRTAWJNN-UHFFFAOYSA-N 300.156 2.095 30 40 DEEB CCOC(=O)c1ccc(N/C=C2\C(=O)C=C(C)OC2=O)cc1 100836582 AZOZVOSKMBFWMG-UKTHLTGXSA-N 301.298 2.189 30 40 DEEB C[C@@](C#N)(NC(=O)CN1CCC[C@@H](C(F)(F)F)C1)C1CC1 32832171 DDZZRLUULKLOCZ-YPMHNXCESA-N 303.328 2.069 30 40 DEEB N#C[C@@H](NC(=O)c1[nH]ncc1Br)c1ccccc1F 72293489 OUPSJHNJRZHRFL-SNVBAGLBSA-N 323.125 2.306 30 40 DEEB CNC(=S)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl 1005407 QVMJZHAGLOLMDR-YIXHJXPBSA-N 307.162 2.329 30 40 DEEB Cc1ncc(CN(C)S(=O)(=O)c2cccc(C#N)c2)s1 56106858 RUAWPGHAMGYJGE-UHFFFAOYSA-N 307.400 2.144 30 40 DEEB Cc1c(CNC2CCN(Cc3ccccn3)CC2)cc(C#N)n1C 57985114 UHIQEUMHSWDCQN-UHFFFAOYSA-N 323.444 2.354 30 40 DEEB Cc1c(C(=O)N2CCN(C)CC2)oc2c1/C(=N\O)CC(C)(C)C2 100931424 ZYZNSDKFSKNHOA-PDGQHHTCSA-N 319.405 2.126 30 40 DEEB N#Cc1ccc(COC(=O)CNC(=O)C2CCCCC2)cc1 5809838 SOSFHYHGPOSNSG-UHFFFAOYSA-N 300.358 2.298 30 40 DEEB Cc1cc(F)cc(S(=O)(=O)Nc2ccn(CCCC#N)n2)c1 95406394 KUPVRZTXEHSZBV-UHFFFAOYSA-N 322.365 2.435 30 40 DEEB Cc1c([C@@H]2NC3(CCCC3)C(=O)N2CC2CC2)cc(C#N)n1C 89536557 SNMCUBQNIKWEPQ-MRXNPFEDSA-N 312.417 2.358 30 40 DEEB C=CCn1nc(C)c(CCC(=O)N2C[C@H](C)O[C@@H](C)C2)c1C 72242982 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30 40 DEEB CCS[C@H]1CCCC[C@@H]1NC(=O)NC1CCN(CC#N)CC1 78325265 ZRRAWCXRPBAZJU-GJZGRUSLSA-N 324.494 2.338 30 40 DEEB COC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N 1355240 VNNQRXNGDYADDO-UHFFFAOYSA-N 318.354 2.389 30 40 DEEB C#CCN1CCC(C(=O)N(CCC)C[C@H]2CCCCO2)CC1 71882997 GSVXXCLSAHFIMM-QGZVFWFLSA-N 306.450 2.139 30 40 DEEB CCC(=O)/N=C(/NC(=O)CC)Nc1nc(C)c2ccccc2n1 2255549 UXDVZCSSBWYYBN-UHFFFAOYSA-N 313.361 2.169 30 40 DEEB CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 5823261 IPNKUMLEOVIXCR-VGOVLVCLSA-N 321.340 2.446 30 40 DEEB CN(Cc1cccc(C(N)=O)c1)c1ncc(C#N)cc1Cl 69452627 ATHKSRYXOQGEFM-UHFFFAOYSA-N 300.749 2.342 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H](n2ccnc2)C1 69706695 KFQINULDQKUUPO-HOCLYGCPSA-N 324.384 2.386 30 40 DEEB COCCN1[C@H](C)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@H]1C 97145272 RVWYQFLEJFSFIW-CHWSQXEVSA-N 318.377 2.012 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nccn1Cc1ccccn1 79038050 ZOASINCGPFEISK-GFCCVEGCSA-N 302.403 2.109 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)Cc2cccc(C#N)c2)cc1 78554089 INYYOMQIBJJLQK-UHFFFAOYSA-N 314.366 2.491 30 40 DEEB C[C@@H](CC#N)N(C)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 96427914 SSTZTUNYPPQENR-ZETCQYMHSA-N 322.217 2.498 30 40 DEEB N#Cc1ccc(N2C[C@@H]3OCCN(Cc4ccccc4)[C@H]3C2)nc1 96469730 TZJZMUHFRLOCKJ-ROUUACIJSA-N 320.396 2.043 30 40 DEEB O=[N+]([O-])c1ccccc1NC(=S)N/N=C/c1cccnc1 5656756 JAMAJHSQDGFMHP-OQLLNIDSSA-N 301.331 2.310 30 40 DEEB NC(=S)N/N=C1\CC(=O)N(c2ccccc2)[C@H]1c1ccccc1 16952194 OYCYPIGOUCFLBI-TWQQJCIXSA-N 324.409 2.354 30 40 DEEB C/C(=N\CCO)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370457 MEOWNWXTDQCJPJ-DEDYPNTBSA-N 322.364 2.498 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccn(-c2ccccc2)n1 40554256 DCDQTGPPRJJLLB-QGZVFWFLSA-N 311.389 2.339 30 40 DEEB CCN(CC)S(=O)(=O)/N=C(\O)c1cccc2c1ccn2C 77942554 SMVVXQCVLAYZPG-UHFFFAOYSA-N 309.391 2.070 30 40 DEEB Cc1nnc(N(C)CCCc2n[nH]c(N)c2C#N)c2ccccc12 24340044 XBEHPTZXOCXWTQ-UHFFFAOYSA-N 321.388 2.184 30 40 DEEB CC1=NN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)/C1=N/O 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CNC(=O)CCCN(C)Cc1ccc(C#N)cc1Br 97047178 PCJWSYQKVAWUAK-UHFFFAOYSA-N 324.222 2.279 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(CO)cc2)c([N+](=O)[O-])c1 16972190 ROJXEOHADCINRG-OVCLIPMQSA-N 316.273 2.441 30 40 DEEB CC/N=C1/S[C@H](CC(=O)NC2CCCCC2)C(=O)N1CC 100878958 QLJULGLASUDEHU-IUDBQGPFSA-N 311.451 2.165 30 40 DEEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(O)c1 44901418 TTYQGDQKHFHMOI-INIZCTEOSA-N 306.325 2.482 30 40 DEEB CCOC(=O)[C@@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O 500728 MQFPUDFVKBOKAR-JTQLQIEISA-N 303.701 2.261 30 40 DEEB CCOc1ccccc1-n1nnnc1Sc1ccc(C#N)cn1 54358239 YNVQDTJBUHKEMX-UHFFFAOYSA-N 324.369 2.479 30 40 DEEB C=CCCC[C@H](C)NC(=O)N1CCN(c2ccnc(C)n2)CC1 97136836 YEGTYSUKFQNYEC-AWEZNQCLSA-N 317.437 2.361 30 40 DEEB COc1nc(C)ccc1CNC(=O)NCC#Cc1ccccc1 66124824 VONJQNTXXJQDRT-UHFFFAOYSA-N 309.369 2.250 30 40 DEEB CCOCCCN/C(N)=N/C[C@H](c1ccccc1)N1CCCC1 71847208 OUYYYNMSKDHYGF-QGZVFWFLSA-N 318.465 2.154 30 40 DEEB CC[C@H](C)[C@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)C(=O)OC 69415378 MSBNRGQQYKTCNX-ZOWXZIJZSA-N 318.373 2.029 30 40 DEEB C=C(Cl)C[S@@](=O)Cc1nnnn1-c1c(C)cccc1C 83954572 WXKMTUXDTRIBBM-FQEVSTJZSA-N 310.810 2.280 30 40 DEEB CCO[C@@H]1C[C@@H](O)C12CCN(c1ccc(F)cc1C#N)CC2 84800910 NXVCCPDIXWERAP-HZPDHXFCSA-N 304.365 2.454 30 40 DEEB CC/N=C(\NCCc1cccnc1)NCCc1ncc(C)s1 95964950 MMYOTSWWRIFMPF-UHFFFAOYSA-N 317.462 2.187 30 40 DEEB CC[C@]1(C)NC(=O)N(/N=C2\CCCOc3ccc(F)cc32)C1=O 42644845 STNSWUQIYSUMRF-QUYZQLMHSA-N 319.336 2.423 30 40 DEEB Cc1ncc(N=C(O)[C@@H]2COCCN2CC(F)(F)F)s1 329409010 ACNLNSHVZFZEJM-QMMMGPOBSA-N 309.313 2.303 30 40 DEEB Cc1nc(N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)ccc1C#N 568732012 AXECEQGYRABPFO-QAPCUYQASA-N 306.369 2.694 30 40 DEEB C[C@H]1OCC[C@@H]1NC1CCC(Oc2ncccc2C#N)CC1 527350096 JXUOSWQXLNOPGK-KKOFPSKJSA-N 301.390 2.410 30 40 DEEB CO[C@H](/C(O)=N/S(=O)(=O)c1c(C)noc1C)c1ccccc1 70011065 SDHUFULGEZYWBE-LBPRGKRZSA-N 324.358 2.324 30 40 DEEB N#Cc1ccc(CNCc2cccnc2N2CCOCC2)cc1 48711297 AWIPAPKGPXFFCR-UHFFFAOYSA-N 308.385 2.080 30 40 DEEB C=CCN(CC(=O)O)C(=O)c1cc(Br)ccc1F 92463510 XJVMFAFWEAIKAG-UHFFFAOYSA-N 316.126 2.301 30 40 DEEB N#CC1(C(=O)N2CC[C@H]3CN(Cc4cccnc4)C[C@H]32)CCCC1 1565550724 HBJGDKVXOCDCIW-DLBZAZTESA-N 324.428 2.198 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCO[C@H]3CCCC[C@H]32)cc1 53310036 KAHPWSHLQAVQQD-SJORKVTESA-N 314.385 2.301 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 4540459 GOHRVZCFRBQNJZ-HNNXBMFYSA-N 319.357 2.016 30 40 DEEB Cc1noc(C)c1CN(C)CC(=O)NC1(C#N)CCCCCC1 46060564 MSHMEJLWCGPGQC-UHFFFAOYSA-N 318.421 2.456 30 40 DEEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCC2CC2)cc1 48548910 KOFOBTGJXJSNOZ-UHFFFAOYSA-N 323.418 2.025 30 40 DEEB C=CCN(CC(=O)NC1(C#N)CCCC1)Cc1cccc(C#N)c1 63300698 BYPSFSRZIDLALV-UHFFFAOYSA-N 322.412 2.499 30 40 DEEB CCOc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409225591 NBCZFXJIKGQKGT-YPIXGLTISA-N 310.353 2.226 30 40 DEEB N#Cc1ccc(CSc2nnnn2C2CCOCC2)cc1 69778569 RHQINPLWYXDYSD-UHFFFAOYSA-N 301.375 2.189 30 40 DEEB CCOc1cc2c(cc1C/N=C(/NC)NC1CC1)O[C@@H](C)C2 97001093 RAOLEECLWWBMFM-NSHDSACASA-N 303.406 2.236 30 40 DEEB CN(Cc1nccn1C)C(=O)C(C)(C)Oc1ccc(C#N)cc1 89620916 PLEUKWCLSCVQKY-UHFFFAOYSA-N 312.373 2.108 30 40 DEEB CCOC(=O)C1=C(SC)NC(=O)[C@H](C#N)C12CCCCC2 2492206 OOEARXVERAYHCN-JTQLQIEISA-N 308.403 2.344 30 40 DEEB C=CCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(C3CC3)nc21 36617219 ZABKCJRNPLRUJY-UHFFFAOYSA-N 317.370 2.304 30 40 DEEB C=CCc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1O 5283186 IRUDWQHSQKMGGR-SFQUDFHCSA-N 316.382 2.433 30 40 DEEB N#Cc1ccc(C(=O)OCc2ccc(Br)cn2)[nH]1 97047378 HZHBSGJKDPLNGV-UHFFFAOYSA-N 306.119 2.401 30 40 DEEB N#Cc1cncc(N2CCC[C@@H](c3ncc4n3CCCC4)C2)n1 516860466 ZTWBWDASSVXVRV-CYBMUJFWSA-N 308.389 2.265 30 40 DEEB CC1(C)OB(c2ccn(Cc3ccccc3)c(=O)c2)OC1(C)C 198421749 ZMBQLWGSHDOWFS-UHFFFAOYSA-N 311.190 2.196 30 40 DEEB CC(C)(C)[C@@H](C#N)NC(=O)Cc1ccc(N2CCCC2=O)cc1 72313717 NIDOCCPHGWFMPA-OAHLLOKOSA-N 313.401 2.410 30 40 DEEB CC(C)(C)N1C(=O)CS[C@H](C(=O)O)[C@H]1c1ccc(C#N)cc1 826782629 IIEHXSYLHXNBTJ-KGLIPLIRSA-N 318.398 2.426 30 40 DEEB CC(=O)ON1C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O 133644 ZBPYXARRZDUMHD-UHFFFAOYSA-N 307.305 2.444 30 40 DEEB CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](S)[C@H]1S 4775630 RFGCYUQJOGDEIA-GHEKHTLGSA-N 314.428 2.069 30 40 DEEB Cc1cc(N(C)CC(=O)N(C)C)n2c(nc3ccccc32)c1C#N 12535153 QVMRYLZGZDULNB-UHFFFAOYSA-N 321.384 2.192 30 40 DEEB Cc1ccc(-c2noc(CCCn3cnc(C#N)n3)n2)cc1F 25053574 VMEWMUUGILAPNA-UHFFFAOYSA-N 312.308 2.280 30 40 DEEB CC1(C)CC(=O)c2ccc(OC/C(O)=N/c3ncn[nH]3)cc2O1 13721878 CSBNKRQADLAKAB-UHFFFAOYSA-N 316.317 2.216 30 40 DEEB CNC(=O)[C@@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 7252442 IPMRCWIGZGNJJT-KRWDZBQOSA-N 307.353 2.072 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@H](O)Cc2ccccc2)cc1 96436354 OATOBRTWSVJVMV-QGZVFWFLSA-N 309.365 2.032 30 40 DEEB COc1ccc(CC(=O)ONC(=N)c2ccc(OC)cc2)cc1 18173006 WETQAEFHCNNQJQ-UHFFFAOYSA-N 314.341 2.320 30 40 DEEB C[C@@H]1C[C@@H](C)CN(C(=O)CO/N=C(/N)Cc2ccc(F)cc2)C1 95959080 PJMHGKLESJKPMQ-CHWSQXEVSA-N 321.396 2.162 30 40 DEEB N#Cc1ccc(O)c(NC(=O)c2cccc(-n3cccn3)n2)c1 75093112 LHNIMKHHFHTPQD-UHFFFAOYSA-N 305.297 2.097 30 40 DEEB COc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1 31688305 RTARYTGUYUAXBK-WJDWOHSUSA-N 304.371 2.316 30 40 DEEB C[C@H](C(=O)N(CCC#N)C[C@H]1CCOC1)N1CCCCCC1 88428024 PQMVJWVYDDNWOP-HZPDHXFCSA-N 307.438 2.030 30 40 DEEB N#Cc1cccc(OCCN2CCO[C@@H](c3nccs3)C2)c1 97200031 FRCHBPPZGZBNSS-OAHLLOKOSA-N 315.398 2.467 30 40 DEEB C[C@H](C(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1)n1cncn1 363280211 KAKPGLIPBSPMPQ-FVQBIDKESA-N 309.373 2.137 30 40 DEEB C=C(C)Cn1ccn(-c2ccc(OC)c(Cl)c2)c(=O)c1=O 2086949987 ZTKLUGXSVPRHLY-UHFFFAOYSA-N 306.749 2.237 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1 62231 CAMIZEHKPUFZKX-LBPRGKRZSA-N 305.355 2.212 30 40 DEEB N#CCc1nc(CSc2nnnn2-c2ccccc2)cs1 2685220 WPGVXWGBOPEHNV-UHFFFAOYSA-N 314.399 2.477 30 40 DEEB CC/N=C(/NCCCN1CCC[C@@H](C)C1)NCc1ccccn1 95350516 CVVWUWLZHLYGMT-MRXNPFEDSA-N 317.481 2.259 30 40 DEEB C[C@@H]1CCCCN1CCNC(=O)NCc1ccc(C#N)cc1F 69700357 RZPNNFZLVJLIMM-CYBMUJFWSA-N 318.396 2.371 30 40 DEEB N#Cc1ccc(F)c(CNc2ccc(-n3cc(CO)nn3)cc2)c1 97108612 QTUWHRVCNHATMB-UHFFFAOYSA-N 323.331 2.382 30 40 DEEB Cc1cc(C)c(/C(O)=N/S(=O)(=O)C[C@H]2CCCCO2)o1 79150673 UTPQBPLYBQLLMB-LLVKDONJSA-N 301.364 2.100 30 40 DEEB N#Cc1ccc(OC2CN(C(=O)c3ccccc3[N+](=O)[O-])C2)cc1 97378102 RKVWTKHGBXYBGW-UHFFFAOYSA-N 323.308 2.370 30 40 DEEB CCCn1nnnc1/N=C(\O)c1ccc(OCC)c([N+](=O)[O-])c1 569450 IQOQHJAXZNYLEK-UHFFFAOYSA-N 320.309 2.026 30 40 DEEB COC(=O)c1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1 5868592 GFXQQGXUQWBJHZ-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB O=C(/C=C/N1C[C@@H]2C[C@H]1CN2c1ccccn1)c1ccccc1O 669678873 INAICWLVUAKEPB-VFDMCBIDSA-N 321.380 2.447 30 40 DEEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2 4312173 ZJMONDWELKSROR-YESZJQIVSA-N 309.474 2.136 30 40 DEEB COc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)CCC3)c1OC 28628069 UDVWWEUKOLSZDG-OAHLLOKOSA-N 316.357 2.407 30 40 DEEB C=C(C)CN1CCN(Cc2ccnn2[C@H]2CCCCO2)CC1 22916146 ITBXGFLQYSNCND-QGZVFWFLSA-N 304.438 2.276 30 40 DEEB N#Cc1cccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1 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O=C1/C(=C\c2ccc(O)cc2)CS(=O)(=O)c2ccccc21 33540612 SEZMBUBXIMXMSU-XFXZXTDPSA-N 300.335 2.446 30 40 DEEB COCCNC(=S)N/N=C/c1ccc(Cl)cc1Cl 3282686 DGCKRDKPGJEYCF-VIZOYTHASA-N 306.218 2.438 30 40 DEEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H](C)CO1 106074069 MYBYRGUCMRWGMJ-UWVGGRQHSA-N 314.794 2.010 30 40 DEEB C[C@@](C#N)(NC(=O)COC(=O)c1cc2c(s1)CCC2)C1CC1 5308531 VUSRYUQXYMUHIO-INIZCTEOSA-N 318.398 2.202 30 40 DEEB C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6670222 NNTPAAYNHWASAO-KBPBESRZSA-N 322.455 2.338 30 40 DEEB Nc1ccccc1-c1nnc(N/N=C/c2ccccc2)nc1O 15015714 XZCNDSMZOWSYDJ-VCHYOVAHSA-N 306.329 2.272 30 40 DEEB Cc1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1N 7306801 VMUPCJRGSMOVAS-UHFFFAOYSA-N 315.354 2.306 30 40 DEEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(N(C)C)cc1 8124245 AAKKFDRCEFAGTK-GYZOOYGHSA-N 320.462 2.120 30 40 DEEB COCc1cccc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)c1 194812274 PHHPBNHJJDDDDB-OAHLLOKOSA-N 308.403 2.146 30 40 DEEB N#CCCN(C[C@H](O)c1ccc(F)c(F)c1)C1CCOCC1 96421155 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N#C[C@@H]1[C@@H](C#N)N2CCCN2[C@H]1c1ccc(Br)cc1 19172025 MHPZYQNZVBZTQQ-MCIONIFRSA-N 317.190 2.458 30 40 DEEB C/N=C(/N)NC[C@H](c1ccc(Cl)cc1)N1CCOC(C)(C)C1 69656045 HBCFHCNMUIRJJK-CQSZACIVSA-N 324.856 2.026 30 40 DEEB CN(/C(N)=N/C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1CC1 195559333 WPKRQGZNAOGZCO-GFCCVEGCSA-N 310.442 2.042 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 221851265 YMSGKYCWHSEKNH-YFCNTNLISA-N 305.337 2.089 30 40 DEEB COCCOc1ccc(NCc2cc(C#N)n(C)c2C)cn1 96483181 MLXRHQLIVVMKQU-UHFFFAOYSA-N 300.362 2.238 30 40 DEEB Cc1ccc([C@H](CNC(=O)c2cccc(C#N)c2)OCCO)cc1 96337585 JWPHLVHWLKRFPQ-SFHVURJKSA-N 324.380 2.347 30 40 DEEB CCc1nsc(N2CCN(c3ccc(F)cc3C#N)CC2)n1 78577384 JCTJYLVZXCOYPD-UHFFFAOYSA-N 317.393 2.438 30 40 DEEB C[C@H]1Cc2ccccc2N1C1=NC(=O)[C@H](C#N)C2(CCCC2)N1 14608377 RXONWEYRZJIXMA-JSGCOSHPSA-N 308.385 2.376 30 40 DEEB COC1=CC[C@]23C(=O)C=CC(=O)[C@]2(C1)C(=O)c1ccccc1C3=O 104099278 KVBXFYXRVAOCTA-RTBURBONSA-N 322.316 2.071 30 40 DEEB CCCNC(=O)NC(=O)CSc1nc(C)c(C)c(C)c1C#N 5172508 JRTCVYKIIXOGLI-UHFFFAOYSA-N 320.418 2.206 30 40 DEEB CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C[C@H](C#N)CCC#N 72268761 XWFASICDFNIDJX-HRCADAONSA-N 302.422 2.295 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)CC 218360259 UNTITUHUSQOYNZ-PMPSAXMXSA-N 307.415 2.442 30 40 DEEB N#Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 40445642 ISXXZYCJXOVTMV-UHFFFAOYSA-N 307.107 2.474 30 40 DEEB C#CCN(CC#C)C(=O)N[C@@H](C)c1ccc(OC)cc1OC 73632297 AMMBHRFJIGMIOI-ZDUSSCGKSA-N 300.358 2.043 30 40 DEEB C[C@@H](C#N)CNS(=O)(=O)c1ccc(F)c(Br)c1 96451082 FQFXRYSDVDEPJF-ZETCQYMHSA-N 321.171 2.026 30 40 DEEB CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O 5164032 DISKNMZYPHNWTQ-AUWJEWJLSA-N 317.322 2.036 30 40 DEEB COc1ccc(CC[n+]2ccc(C#N)c(C(C)=O)c2)cc1OC 1719782 MQRRFRBAOBJBLQ-UHFFFAOYSA-N 311.361 2.308 30 40 DEEB Cc1nn(C)cc1C(=O)/C=C/c1ccc(OCCC(=O)O)cc1 54806804 CAYOGPKYSUPSJB-VMPITWQZSA-N 314.341 2.478 30 40 DEEB C[C@@H]1S/C(=N/N=C\c2cccc(Br)c2)NC1=O 8652067 SUWLHSPMWCUXEL-FYZKPRDOSA-N 312.192 2.391 30 40 DEEB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 24652643 YEQPPODDPYHADM-HNNXBMFYSA-N 308.337 2.470 30 40 DEEB O=S(=O)(/N=C(\O)c1ccc2c(c1)OCO2)C1CCCCC1 58072094 VKRZTYQBAHHLQU-UHFFFAOYSA-N 311.359 2.382 30 40 DEEB CCOc1ccc(/C=N/OCC(=O)Nc2cc(C)on2)cc1 3363622 BJEMLUSSQFAPSY-CXUHLZMHSA-N 303.318 2.371 30 40 DEEB COc1ccc(CCN2CCN(c3cc(C#N)ccn3)CC2)cc1 29447185 XXCKFIVDROIIGN-UHFFFAOYSA-N 322.412 2.327 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1 4380890 WHEHBOHPKPYEGW-CQSZACIVSA-N 302.330 2.052 30 40 DEEB CCN(CC#C[C@@](O)(c1ccccc1)C1CCCC1)CCO 67319138 WTJOTEHMBAIEPN-LJQANCHMSA-N 301.430 2.382 30 40 DEEB C[C@H]1C[C@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 67798121 KPMJGJRCSFCQRG-SWLSCSKDSA-N 324.384 2.422 30 40 DEEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(C#N)cc2C)n1 96502838 XEIOVQCGRXWJGU-UHFFFAOYSA-N 302.359 2.074 30 40 DEEB C[C@H](C#N)CNC(=O)c1cccn1-c1ccc2c(c1)OCCO2 95401881 FSTCCTSEIFHXFZ-GFCCVEGCSA-N 311.341 2.138 30 40 DEEB C[C@@H]1CN(CC(=O)Nc2c(C#N)oc3ccccc23)C[C@@H](C)O1 44875073 BPYUVZXSPNOOIL-VXGBXAGGSA-N 313.357 2.352 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(C[C@@H]3CCCO3)C2)c1 1888834193 GTYHNPVQTIODFK-HOTGVXAUSA-N 301.390 2.223 30 40 DEEB Oc1cccc(/C=N\CC/N=C/c2cccc(O)c2O)c1O 104373666 UKZRHDKITZYQPY-BUOZRGFLSA-N 300.314 2.047 30 40 DEEB N#CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17986609 DWOMXXTZNOROBF-OWCVQMPJSA-N 314.344 2.402 30 40 DEEB CC/N=C(/NCCc1nc(C)no1)N(C)Cc1cccs1 95959582 QPFSCRQWMVQPMD-UHFFFAOYSA-N 307.423 2.080 30 40 DEEB Cn1cc(CNC[C@H](O)C(C)(C)C)c(-c2ccc(C#N)cc2)n1 97232519 PXKBGLWPDLRJLY-INIZCTEOSA-N 312.417 2.455 30 40 DEEB C[C@H]1C(=O)N(C[C@@H](C#N)CCC#N)C(=O)N1c1ccc(F)cc1 71855318 VBKLNVZBWVNLMH-NWDGAFQWSA-N 314.320 2.426 30 40 DEEB N#Cc1nc(COc2ccccc2F)oc1N1CCOCC1 4333082 CLMGWGKXPQLUMT-UHFFFAOYSA-N 303.293 2.101 30 40 DEEB N#Cc1ccccc1NC(=O)c1ccc(N2C(=O)CCC2=O)cc1 4176914 YFGKDMNNPQNIST-UHFFFAOYSA-N 319.320 2.464 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(O)c(OC)c2)C1=O 479400 POVLLCFLTGOMOL-UXBLZVDNSA-N 308.721 2.133 30 40 DEEB COC(=O)c1cccc(S(=O)(=O)Oc2ccccc2C#N)c1 24260246 TXZXCYAQWQSUAP-UHFFFAOYSA-N 317.322 2.113 30 40 DEEB CCN(CCC#N)C(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 84774710 SENMNUAGWUOGQY-LBPRGKRZSA-N 319.792 2.455 30 40 DEEB C[C@H](C#N)CN(C)C(=O)[C@H](c1ccccc1)N1CCSCC1 65523111 CDWUXAQWXVSRCK-ZBFHGGJFSA-N 317.458 2.395 30 40 DEEB CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 7813975 JHIJVFXKZXXABL-UHFFFAOYSA-N 314.366 2.355 30 40 DEEB N#CCOc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1 16481102 CTMYZUVBGOZXLS-ZIAGYGMSSA-N 300.314 2.194 30 40 DEEB O=S(=O)(/N=C(\O)C[C@H]1CCCO1)N1CCCc2ccccc21 78554229 XTJGOEHJPPDYDH-CYBMUJFWSA-N 324.402 2.210 30 40 DEEB COC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 12222495 JHICMFAGCSGWOZ-UHFFFAOYSA-N 303.321 2.454 30 40 DEEB COC[C@H]1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CN1C 1565542185 DUWJJDQTKBOHOU-OAHLLOKOSA-N 319.449 2.030 30 40 DEEB N#C[C@@H](C(=O)COC1CCCC1)C(=O)Nc1ccc(F)cc1 103501897 IHSDJIKYKGKFLA-AWEZNQCLSA-N 304.321 2.432 30 40 DEEB CCC(=O)O[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O 365727 LFKACUPODJLASZ-SNVBAGLBSA-N 303.701 2.404 30 40 DEEB COC1=CC(=O)C[C@H](C)[C@@]12Oc1cc(OC)cc(OC)c1C2=O 6037351 QPCYNIYZPDJCMB-HUTHGQBESA-N 318.325 2.157 30 40 DEEB biogenic,in-vitro Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H](C)C1 9609144 FJUNHZSDKPPJFY-NSHDSACASA-N 301.390 2.055 30 40 DEEB C=CC/N=C(/NCc1nc(C2CC2)no1)N[C@@H]1CCCSC1 195564415 DDTLJVRSAPKMNT-GFCCVEGCSA-N 321.450 2.064 30 40 DEEB CC/N=C(/NCc1ccc(C)cc1O[C@@H]1CCOC1)N(C)C 97229915 GDJJZJZQRZHGEI-OAHLLOKOSA-N 305.422 2.190 30 40 DEEB CC1(C)C[C@]2(C)O[C@@H]2[C@@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 33378769 LENBNQSXDZTTGX-URBCHYCLSA-N 306.233 2.449 30 40 DEEB C=CCNC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716017 XECKQLPHXQHROB-OAHLLOKOSA-N 324.446 2.150 30 40 DEEB CCOC(=O)CCc1c(C)nc(SCC(=O)O)c(C#N)c1C 141933 RWHKHFNCPWOOGP-UHFFFAOYSA-N 322.386 2.243 30 40 DEEB CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2 4093402 CALWCMXGXCGPJZ-UHFFFAOYSA-N 318.398 2.445 30 40 DEEB S[C@H]1N=C(c2ccccc2)N2[C@H](S)N=C(c3ccco3)N12 56672372 HEROLBALBGCVHZ-UONOGXRCSA-N 316.411 2.446 30 40 DEEB Cc1ccc([C@]2(C)NC(=O)N(Cc3cccc(C#N)c3)C2=O)o1 58201549 KCXVBKSATUTMDM-KRWDZBQOSA-N 309.325 2.427 30 40 DEEB Cc1ccc(OCCN(C)C/C(O)=N/c2nncs2)cc1 45810488 INPBFTNZQCGRNY-UHFFFAOYSA-N 306.391 2.445 30 40 DEEB C[S@@](=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1C#N 4084404 DZYNXRJOOVCCTK-QFIPXVFZSA-N 309.350 2.420 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)OCC2CC2)cc1 64667168 WVTOPVKZJYNMAL-SNVBAGLBSA-N 313.375 2.156 30 40 DEEB COc1ccc(Oc2ccc(/C(N)=N/O)cc2[N+](=O)[O-])cc1 4289217 OYWPGXOTXJEUOL-UHFFFAOYSA-N 303.274 2.490 30 40 DEEB N#Cc1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 7051492 MSWOLDSBQYFESY-UHFFFAOYSA-N 313.338 2.413 30 40 DEEB COC(=O)c1ccc(CN(C)C(=O)C#Cc2ccccc2)cc1 80542775 VJBBMPDZOVMFFT-UHFFFAOYSA-N 307.349 2.483 30 40 DEEB O/C(COc1ccccc1OCC(F)(F)F)=N\c1ncn[nH]1 67907867 OORLUTCRRJJNPR-UHFFFAOYSA-N 316.239 2.413 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COc1ncnc2sccc12 7718618 DGJHBIXVJNRYSF-AWEZNQCLSA-N 304.375 2.125 30 40 DEEB CN(c1ccc(C#N)cn1)[C@H]1CCN(c2ccccc2F)C1=O 71902809 PZFLJKONSOKFKT-HNNXBMFYSA-N 310.332 2.334 30 40 DEEB N#Cc1cc(F)c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(F)c1 89509462 RXUDTPYWKQOSTA-ZBFHGGJFSA-N 314.291 2.225 30 40 DEEB C=CCNC(=O)Nc1cc(CS(C)(=O)=O)ccc1Cl 76017061 SPPLVCZJOUBPCW-UHFFFAOYSA-N 302.783 2.192 30 40 DEEB CN1CCCN(c2oc(-c3cccc(F)c3)nc2C#N)CC1 96346390 VTKKXEXIYUJXKP-UHFFFAOYSA-N 300.337 2.494 30 40 DEEB C=CCN1CCN(C(=O)c2cccc(C)n2)Cc2cccnc21 96060960 FCGBVPWQSAHLNV-UHFFFAOYSA-N 308.385 2.433 30 40 DEEB N#CCN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1 92936366 MQEAKWMAZINBRF-UHFFFAOYSA-N 301.287 2.486 30 40 DEEB C=CCCC[C@H](O)N1C(=O)N([C@H](O)CCCC=C)C(C)(C)C1=O 22002008 YYNJXLUNEGUCOO-UONOGXRCSA-N 324.421 2.379 30 40 DEEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccccn4)cnc3c2c1 502146 KSHRQXVUPKFAAE-AWQFTUOYSA-N 319.324 2.164 30 40 DEEB C[C@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C[C@@H](C)O1 33403091 CWBFRVBTNAEFHJ-PHIMTYICSA-N 319.430 2.156 30 40 DEEB C#CCN1CCCC[C@@H]1C(=O)Nc1cnc(C(C)(C)C)nc1 58420779 QARWZUQLROXTMP-CQSZACIVSA-N 300.406 2.200 30 40 DEEB CNC(=O)[C@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 7252446 IPMRCWIGZGNJJT-QGZVFWFLSA-N 307.353 2.072 30 40 DEEB Cc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1 15856694 HLZLDBMTUCMZLC-ZHACJKMWSA-N 316.382 2.451 30 40 DEEB CN(Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1C(N)=O 71816319 SMKABZRKKQHJIF-UHFFFAOYSA-N 310.313 2.202 30 40 DEEB Cc1cc(C)nc(N/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)n1 33857430 DIZSWDSSOHQTPI-AXIYWZQUSA-N 314.345 2.391 30 40 DEEB C[C@@H]1CN(c2cccc(F)c2C#N)CCN1Cc1nccn1C 69776664 HATQUYVBJGWLOR-CYBMUJFWSA-N 313.380 2.142 30 40 DEEB O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1 16451078 NSXSFPPGHITILL-BGARDKSCSA-N 323.377 2.453 30 40 DEEB C=CCOc1ccc(/C=N/N=c2ccc(-n3ccnc3)n[nH]2)cc1 1889040944 ZGNHPCKGZHXAOV-XDHOZWIPSA-N 320.356 2.095 30 40 DEEB C=CC/N=C1\S[C@H](C)C(=O)N1S(=O)(=O)c1ccc(C)cc1 100842628 IVENNWFAMWJAKK-PHIZWAGYSA-N 324.427 2.190 30 40 DEEB COc1cc(C)c([C@@H](C)NC(=O)CSCC#N)cc1OC 40548715 DEYZUTJAGIQSGC-LLVKDONJSA-N 308.403 2.446 30 40 DEEB N#C[C@@H](C(=O)NC[C@@H]1CCCO1)C(=O)c1cccc2ccccc12 103502322 OTTPRRXQDFVHFK-WMLDXEAASA-N 322.364 2.457 30 40 DEEB CC[C@@]1(C)Cc2c(C#N)c(S)nc(N3CCOCC3)c2CO1 266623 MVCDGXXUIVDPJP-INIZCTEOSA-N 319.430 2.320 30 40 DEEB O=C(O/N=C/c1ccco1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2067317 RREXMDPSOIGKGU-NTUHNPAUSA-N 305.202 2.287 30 40 DEEB CO/N=C/c1ccc(OC)c(Oc2nc(OC)cc(OC)n2)c1 4106785 APSWQFIHPVYIID-CXUHLZMHSA-N 319.317 2.275 30 40 DEEB Cc1ccc([N+](=O)[O-])cc1/C=N/Nc1nnnn1-c1ccccc1 4697718 ZCIQYRVTDJYDPA-MHWRWJLKSA-N 323.316 2.325 30 40 DEEB C=CCn1c(CCNC(=O)CC[C@@H](C)O)nc2ccccc21 7343630 FREFJVOQALAZCO-CYBMUJFWSA-N 301.390 2.042 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H](CO)Cc1ccco1 12796995 COEKDXYPRAJOAT-LLVKDONJSA-N 301.302 2.323 30 40 DEEB N#CCC[C@@H](C#N)CN1CCC(NC(=O)c2ccccc2)CC1 25305211 YEROOJFRJCXTGX-HNNXBMFYSA-N 310.401 2.324 30 40 DEEB N/C(=N/O)c1ccccc1N1CCN(Cc2ccccc2)CC1 42783823 NYQXMIAVTHQJOX-UHFFFAOYSA-N 310.401 2.103 30 40 DEEB C=C(Br)CSc1nnc(CN2CCCC2=O)o1 59926958 GILYUMOEIWAYEI-UHFFFAOYSA-N 318.196 2.193 30 40 DEEB Cc1noc(C)c1CN1CC[C@H](CNc2ccc(C#N)cn2)C1 65512243 AHRJAVQYGDOKHQ-OAHLLOKOSA-N 311.389 2.492 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 76253168 HHRQDRANHQATEZ-ZDUSSCGKSA-N 305.359 2.319 30 40 DEEB C=C(Br)CN(C)[C@@H](C(N)=O)c1cccc(F)c1 95431838 VYHJMPZEEUKBRL-LLVKDONJSA-N 301.159 2.193 30 40 DEEB N#CCCCn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1 96408056 QZSJDLBMIRNUBF-UHFFFAOYSA-N 324.388 2.176 30 40 DEEB CC(=O)c1cccc(O[C@@H](C)C(=O)[C@@H](C#N)/C(O)=N/C2CC2)c1 103770092 ZYCXAMKSSDNBLM-XHDPSFHLSA-N 314.341 2.484 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C2\CCCC[C@@H]2C)cc1 104326871 ZIGVRTQQZFHRGW-NRYCMEERSA-N 323.418 2.489 30 40 DEEB Cc1csc([C@@H]2CN(C(O)=Nc3ccnnc3C)CCO2)n1 328730988 GHVVVFODVILNSX-LBPRGKRZSA-N 319.390 2.169 30 40 DEEB Cc1nnc(C/C(O)=N/Cc2ccnc(N3CCCCC3)c2)o1 328906464 KTPIPEVFQOEHRC-UHFFFAOYSA-N 315.377 2.463 30 40 DEEB NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1 3183618 REFJDDYTXQDJRM-NTUHNPAUSA-N 311.344 2.054 30 40 DEEB C/C(=N\n1c(C)nc2sc3c(c2c1=O)CCCC3)N(C)C 4184581 QCJSZEZXOLRKPL-LICLKQGHSA-N 304.419 2.388 30 40 DEEB CC(C)Cc1ccc([C@@H](C)NC(=O)Cn2cnc(C#N)n2)cc1 14143769 ZNZHPZFXUKEMBC-CYBMUJFWSA-N 311.389 2.226 30 40 DEEB C=CCNC(=O)c1ccc(NCCc2nc(C)cs2)nc1 89705560 LBCNJXRMHITYMT-UHFFFAOYSA-N 302.403 2.417 30 40 DEEB CC(C)(C)n1cc(Nc2ncnc3c2cnn3CCC#N)cn1 97200378 CHCXTEAADXOOIR-UHFFFAOYSA-N 310.365 2.435 30 40 DEEB CCO[C@H]1CSC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575404188 QOKKNBWAXHMSMG-CQSZACIVSA-N 302.399 2.295 30 40 DEEB COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)c(OC)c1 12357091 FUHBRBIMEJUOSB-SFQUDFHCSA-N 310.350 2.407 30 40 DEEB Cc1cc(NC(=O)[C@H](C)O/N=C(\N)c2ccc(Cl)cc2)no1 21702311 UTDQZQSYGPKNSS-VIFPVBQESA-N 322.752 2.301 30 40 DEEB CCOC(=O)[C@@H]1CCC[C@H]1OS(=O)(=O)c1ccc(C)cc1 1711974 JZEAXRREGPIYKR-ZIAGYGMSSA-N 312.387 2.432 30 40 DEEB N#Cc1ccccc1S(=O)(=O)Nc1ccccc1[N+](=O)[O-] 4344444 UEUQTSJPVKMVEJ-UHFFFAOYSA-N 303.299 2.267 30 40 DEEB C[C@]1(C(=O)NCCNc2ccc(C#N)cn2)CC1(Cl)Cl 24985294 JHVHIBGJYYVLDH-GFCCVEGCSA-N 313.188 2.065 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)C[C@H](C)C1 9609153 CSGVYNQYHSCBSB-RYUDHWBXSA-N 315.417 2.301 30 40 DEEB N#CCN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 44895411 MSFALQVORCHQGA-UHFFFAOYSA-N 317.780 2.031 30 40 DEEB C[C@]1(C(=O)Nc2nc3n(c2C#N)CCS3)CC1(Cl)Cl 76017120 HZMCXBBSVBVTHD-SNVBAGLBSA-N 317.201 2.383 30 40 DEEB N#Cc1ccccc1CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 3594661 ICYPKDFLYBAZGR-IBGZPJMESA-N 317.348 2.452 30 40 DEEB CC(=O)c1ccc(S(C)(=O)=O)c(N2CCC(CC#N)CC2)c1 96007535 FNWKTNISCHRLJV-UHFFFAOYSA-N 320.414 2.423 30 40 DEEB C/N=C1\S/C(=C/c2ccc(O[C@@H](C)C(=O)O)cc2)C(=O)N1C 4704762 RIEKPQHOFQHKKI-GAVZWHNTSA-N 320.370 2.070 30 40 DEEB CN1/C(=C\c2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O 68736434 RDPWFYCMGXTBHU-UVTDQMKNSA-N 315.350 2.250 30 40 DEEB C=CCN1CCC(NC(=O)NCc2cc(C(C)C)no2)CC1 72285092 JYQQHOMQDKTEPJ-UHFFFAOYSA-N 306.410 2.248 30 40 DEEB COc1ccc(-n2cc(CNc3ccc(C#N)cn3)nn2)cc1 88740297 CXNSMHCUUZOTDZ-UHFFFAOYSA-N 306.329 2.155 30 40 DEEB Cc1cc(OCC2CCN(c3nccnc3C#N)CC2)ccn1 1775995398 SRAOASPTJLBQRP-UHFFFAOYSA-N 309.373 2.347 30 40 DEEB CCCCCCCNC(=O)[C@@H](c1ccccc1)n1cnnn1 101619346 NTFNQZSQTNRTNH-OAHLLOKOSA-N 301.394 2.349 30 40 DEEB N#Cc1c(F)cccc1NCCNC(=O)c1cc(C2CC2)[nH]n1 53469102 LPOSVXAHABMOIN-UHFFFAOYSA-N 313.336 2.140 30 40 DEEB CCc1nc(CN2CCN(c3ncccc3C#N)CC2)cs1 42643298 MDSNRJGPHTXIRQ-UHFFFAOYSA-N 313.430 2.294 30 40 DEEB COC(=O)c1ccccc1NCC(=O)Nc1ccc(C#N)cc1 9647836 KJOJHVDRLOXXGG-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB CC(C)[C@H](CNc1ncc(C#N)cc1Cl)N1CCOCC1 58296516 LYNQOHZMYNXIEQ-AWEZNQCLSA-N 308.813 2.375 30 40 DEEB Cc1cc(C)c(C#N)c(N2CCN(C(=O)c3ccco3)CC2)n1 12990534 ADYHRCVQNUTGIL-UHFFFAOYSA-N 310.357 2.126 30 40 DEEB CC(=O)Nc1cccc(NC(=O)C2CCN(CCC#N)CC2)c1 49750681 KSTKQLHFVYXWMN-UHFFFAOYSA-N 314.389 2.209 30 40 DEEB C=C(Cl)CN(C)CC(=O)Nc1ccc(Br)cn1 69516666 VRSCKWWDGUNJPG-UHFFFAOYSA-N 318.602 2.467 30 40 DEEB C=CCNC(=O)C1(NC(=O)c2cc(C(C)C)[nH]n2)CCCCC1 69616601 UKIKESIOEGAJKA-UHFFFAOYSA-N 318.421 2.268 30 40 DEEB C[C@@H]1CCCCN1C(=O)CCNc1nccc(C#N)c1[N+](=O)[O-] 95414894 QOIRQONEIZEYOZ-LLVKDONJSA-N 317.349 2.064 30 40 DEEB C[C@@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2F)CC1 69973960 UVTNZDBDXJMNCC-CQSZACIVSA-N 319.424 2.222 30 40 DEEB C=CCN/C(=N/CC)NCc1ccc(C)cc1O[C@H]1CCOC1 97021959 BACPAQLKIKPGED-INIZCTEOSA-N 317.433 2.404 30 40 DEEB COCc1cc(C)nc(N/N=C/c2ccc([N+](=O)[O-])o2)c1C#N 36174035 XBMBWNNJLIDRLX-FRKPEAEDSA-N 315.289 2.355 30 40 DEEB COCCN/C(=N\Cc1ccccc1)NCc1ccc(C)nc1 75127731 GFPZNZPOIBPWRO-UHFFFAOYSA-N 312.417 2.272 30 40 DEEB Cc1ccc([C@@H](CNC(=O)c2cccc(C#N)c2)OCCO)cc1 96337584 JWPHLVHWLKRFPQ-GOSISDBHSA-N 324.380 2.347 30 40 DEEB Cc1cccc(OCc2nc(C#N)c(NCCN(C)C)o2)c1 108765 RCPZMLIOKSOKKV-UHFFFAOYSA-N 300.362 2.407 30 40 DEEB N#Cc1c(Cl)nsc1N1CCN(c2nccs2)CC1 47405298 SCQPJGKYYROKHZ-UHFFFAOYSA-N 311.823 2.451 30 40 DEEB CCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1 6888123 YGWRMJKYSTYVPF-NSHDSACASA-N 309.366 2.152 30 40 DEEB N#CCCN(CCC#N)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 58289944 FESKIDDULZQMAA-CQSZACIVSA-N 303.749 2.299 30 40 DEEB CCc1nnc(CN2CCCN(c3ccc(C#N)cc3)CC2)o1 46085927 DNPOAIIAEVPRDP-UHFFFAOYSA-N 311.389 2.216 30 40 DEEB N#Cc1cccc(S(=O)(=O)NCCc2cccc(F)c2)c1 15365318 NMPPCHQCVXXWNG-UHFFFAOYSA-N 304.346 2.218 30 40 DEEB CN1CCC[C@H]1[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 69557604 XXHGBSJRMBWCHF-IRXDYDNUSA-N 313.401 2.022 30 40 DEEB Cc1ccc(CN2CCN(c3nccnc3C#N)C[C@@H]2C)s1 91936596 LORGSERZTMYJOR-LBPRGKRZSA-N 313.430 2.429 30 40 DEEB CC(=O)C1=C(C)NC(=N)N[C@@H]1c1ccc(Br)cc1 408730288 GUOXFWWADJMOCD-GFCCVEGCSA-N 308.179 2.481 30 40 DEEB N/C(=N\OCC(=O)N1CCCc2ccccc21)c1ccccc1 20887352 ODWUOZOQFLFXNB-UHFFFAOYSA-N 309.369 2.303 30 40 DEEB COc1c(Cl)cc(/C=N\Nc2nnn[nH]2)cc1OC(C)C 35189307 WFXPHTOJUUXZDY-NSIKDUERSA-N 310.745 2.095 30 40 DEEB N#C[C@H]1CCC[C@@H](NCCNC(=O)Cc2cccc(F)c2)C1 252508237 XHTKNMIRCJXFES-GOEBONIOSA-N 303.381 2.156 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCO3)c1 26543732 PJDUDRPCPDKERZ-UHFFFAOYSA-N 300.339 2.294 30 40 DEEB CCN1C(=O)C2(CCCCC2)N[C@@H]1c1cc(C#N)n(C)c1C 95361131 RJLHFIVWNMDXKQ-HNNXBMFYSA-N 300.406 2.358 30 40 DEEB CCOC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)C(C)=O 5257506 FKWLVYRNGMCJGT-KPKJPENVSA-N 308.330 2.248 30 40 DEEB O/C(Cc1ccc2c(c1)OCO2)=N\c1nc(-c2ccccn2)n[nH]1 50173001 JZQULVRSLWUXPH-UHFFFAOYSA-N 323.312 2.426 30 40 DEEB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(C#N)cc2)C1 3316348 PGGJOGIJTQVPBL-STQMWFEESA-N 300.358 2.220 30 40 DEEB Cc1noc(C)c1CN1CC[C@H](CNc2ncccc2C#N)C1 65474185 AUMBSUWTZGZFKO-CQSZACIVSA-N 311.389 2.492 30 40 DEEB C[C@H](NCC(=O)Nc1cc(Cl)ccc1C#N)[C@H]1CCCO1 97111642 KXDAWXQWQSCSAI-IINYFYTJSA-N 307.781 2.307 30 40 DEEB C/N=C(/NCc1ccc(C)cc1OC[C@H]1CCCO1)N(C)C 97229920 UKXUVOZANGTDAQ-OAHLLOKOSA-N 305.422 2.190 30 40 DEEB N#Cc1cc(NC(=O)N[C@H](CO)Cc2ccccc2)ccc1F 75140849 JWMJGVKJFVQVGZ-HNNXBMFYSA-N 313.332 2.422 30 40 DEEB CCOc1ccc(/C=N/NC(N)=S)cc1Br 408756467 VKEQBAWBRWPENY-AWNIVKPZSA-N 302.197 2.015 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](OCC)[C@]3(C)C[C@@H]12 4983296 UIFSGDQXHQSWGC-ZFBYBYFFSA-N 310.390 2.238 30 40 DEEB biogenic COc1ccccc1C[C@@H](C)CC(=O)N[C@H](C#N)[C@@H]1CCOC1 78656152 WTDBSYWHBGPWSW-FVQBIDKESA-N 316.401 2.309 30 40 DEEB C=CCNC(=O)N1CCC(CCN2C[C@@H](C)O[C@H](C)C2)CC1 96455558 BLLYGDBDDVCHKA-HUUCEWRRSA-N 309.454 2.093 30 40 DEEB CCCNC(=O)c1ccc(C#N)n1C 97373549 OTKWZOWTSQOYSV-LBPRGKRZSA-N 191.234 1.037 30 40 DEEB COc1ccc(C(=O)NC2(OC)C(C)=CC(=O)C=C2C)cc1 16807544 JKXHQZWPKHPUIO-UHFFFAOYSA-N 301.342 2.243 30 40 DEEB CN(C)S(=O)(=O)c1cccc(CNc2cccc(C#N)c2)c1 40473301 HBAQFPAWWPAAOL-UHFFFAOYSA-N 315.398 2.421 30 40 DEEB N#CC1(C(=O)N2CCN(Cc3ccsc3)CC2)CCCC1 32427789 AAEOTTMSQYSDIX-UHFFFAOYSA-N 303.431 2.476 30 40 DEEB COc1c(Cl)cc(/C=N/Nc2nn[nH]n2)cc1OC(C)C 6762715 WFXPHTOJUUXZDY-MKMNVTDBSA-N 310.745 2.095 30 40 DEEB COC(=O)c1cc(C)ccc1NCC(=O)N[C@@](C)(C#N)C1CC1 55865646 YMIYCFYIZUKIQP-KRWDZBQOSA-N 315.373 2.002 30 40 DEEB N#Cc1ccc(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1 3517201 YJNDMYTWXFOKTQ-IBGZPJMESA-N 317.348 2.452 30 40 DEEB C[C@H](C#N)CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1 72307429 GCBNKPJQBOLZPW-SECBINFHSA-N 306.309 2.284 30 40 DEEB N#Cc1ccc(C(=O)N[C@H]2CCCN(c3cccc(F)c3)C2)nc1 96407354 QMICFHCVXJOVHS-HNNXBMFYSA-N 324.359 2.491 30 40 DEEB COCCN(CCOC)Cc1cc(Cl)ccc1OCC#N 69979576 NNJGXSRXMQMQHX-UHFFFAOYSA-N 312.797 2.337 30 40 DEEB CCCCCCCNC(=O)c1c(O)n2ccc(C)cc2nc1=O 226822147 UVGZCORWFHXKHH-UHFFFAOYSA-N 317.389 2.409 30 40 DEEB N#Cc1ccc(Cn2cc(CCO)cn2)c(Br)c1 97375750 CPJYSENCCUHECE-UHFFFAOYSA-N 306.163 2.100 30 40 DEEB S=C(NCc1ccccc1)NN=Cc1ccc2c(c1)OCO2 16480022 BCZXDIFWCJWZDG-UHFFFAOYSA-N 313.382 2.414 30 40 DEEB CC(C)(C)OC(=O)N1CC[C@H]1C(=O)NCc1ccc(C#N)cc1 34603906 FVRHYUFGRVBYDA-AWEZNQCLSA-N 315.373 2.184 30 40 DEEB in-vitro CC[N+](CC)(CC)CC(=O)NCc1ccc(NC(C)=O)cc1 5003994 VWQRICFSXRGEFV-UHFFFAOYSA-O 306.430 2.138 30 40 DEEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)C1CC1 40511004 GMXZTEIHTIMRRG-SNVBAGLBSA-N 311.389 2.065 30 40 DEEB CC[C@@H](C)Oc1ccccc1/C=C/C(=O)[C@H](C#N)C(=O)NC 103945600 OWUPBTFKKWCVPP-MEBOZDAKSA-N 300.358 2.332 30 40 DEEB C[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)NC1CCCC1 58016296 NLSCJCXNKMIMGJ-LLVKDONJSA-N 300.362 2.127 30 40 DEEB CC(C)(O)C#Cc1ccc(C(=O)NCCCCCC(=O)O)s1 4685971 BYDNGYPJXSSTAM-UHFFFAOYSA-N 323.414 2.245 30 40 DEEB CN(Cc1ccsc1)C(=O)COC(=O)c1cccc(C#N)c1 7329151 NQVYGJXWQLZUIT-UHFFFAOYSA-N 314.366 2.435 30 40 DEEB C=CCn1nnnc1SCC(=O)Nc1cc(C)ccc1C 8021528 HAXZUGJIBYUFNW-UHFFFAOYSA-N 303.391 2.207 30 40 DEEB C#CCN1CCC(C(=O)Nc2cc(OC)ccc2OCC)CC1 69517306 VAQWBVUXXFTXFA-UHFFFAOYSA-N 316.401 2.378 30 40 DEEB C[C@@](C#N)(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CC1 83862112 DMZHUDKGWGKFDP-INIZCTEOSA-N 320.776 2.462 30 40 DEEB C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccccc1)C2 96214801 DNGAEBYMUMXAPF-QGZVFWFLSA-N 320.458 2.492 30 40 DEEB N#Cc1ccc(C(=O)N2CCO[C@@H](CCc3ccccc3)C2)nc1 97374374 LUBNSWIZJVJYKB-KRWDZBQOSA-N 321.380 2.427 30 40 DEEB C=CC[C@H](CC)NC(=O)N[C@@H]1CCCN(c2ccnn2C)C1 252488202 INHYOHAQXPPFLB-UONOGXRCSA-N 305.426 2.043 30 40 DEEB Cc1nsc(N2CCN(Cc3cc(C#N)ccc3F)CC2)n1 81576531 KWEWWYQXTOWLAJ-UHFFFAOYSA-N 317.393 2.180 30 40 DEEB O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/n2cnnc2)c1 4182166 UQVUEQYLQYLDFJ-RQZCQDPDSA-N 300.322 2.059 30 40 DEEB CCc1nccn1CC1CN(c2nc3c(cc2C#N)CCC3)C1 2087122280 TWIFWHVAWFBUFM-UHFFFAOYSA-N 307.401 2.337 30 40 DEEB CS[C@@H](C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 33226782 QRYBQQJSYKWOAM-AWEZNQCLSA-N 317.458 2.344 30 40 DEEB Cc1cc(C(F)F)nc(S[C@H]2C/C(=N/O)[C@H]3OC[C@H]2O3)n1 107838166 DBUSUIHIHGPIMQ-QFMIIAMISA-N 317.317 2.159 30 40 DEEB COCCCN1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 65577912 UDIBWYSGKPNVIA-UHFFFAOYSA-N 316.405 2.134 30 40 DEEB COc1cccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)c1 5507049 PDQIMUHDVFJGRT-UHFFFAOYSA-N 324.336 2.040 30 40 DEEB COc1ccccc1C[C@H](C)CC(=O)NC1(C#N)CCOCC1 96406413 HLIRHWDMZHIPIX-AWEZNQCLSA-N 316.401 2.453 30 40 DEEB N#Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2c2ccccc2)cc1 72287398 ATSGVKPAFKUADT-SJLPKXTDSA-N 319.364 2.308 30 40 DEEB N#CC1(NC(=O)COC(=O)C2(c3ccccc3)CC2)CCCC1 7490754 FNDXCZXPFWHEGN-UHFFFAOYSA-N 312.369 2.214 30 40 DEEB C=CCOc1cc(C(=O)N2CCN(C)CC2)cc2occc12 72240251 OLXDVWAESPPVLI-UHFFFAOYSA-N 300.358 2.385 30 40 DEEB N#CCCN(Cc1cccnc1)C(=O)CNc1ccc(C#N)cc1 69618201 SXKVTCHKIVTHQQ-UHFFFAOYSA-N 319.368 2.308 30 40 DEEB C=CCN1CCO[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2C1 96249639 VXJDIVDJQZDKMZ-ZIAGYGMSSA-N 306.431 2.097 30 40 DEEB CN(CN(C)/N=C/c1ccccc1O)/N=C/c1ccccc1O 5599788 MKTFFUOIIVKAQQ-GDAWTGGTSA-N 312.373 2.287 30 40 DEEB C=CCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)NCCC 5430805 YVJVCRKOXMVGFJ-UHFFFAOYSA-N 315.826 2.160 30 40 DEEB N#Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1 2636323 QJSCUMOOWWJKCV-UHFFFAOYSA-N 323.139 2.060 30 40 DEEB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(C#N)cc1 3430369 OBPYBJTZUYVLFW-UHFFFAOYSA-N 300.339 2.214 30 40 DEEB CCN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc(C#N)cn1 30577214 COKOLPXFEXNSFU-UHFFFAOYSA-N 305.341 2.216 30 40 DEEB CCC(=O)C1=C(N[C@H](C)C(=O)O)C[C@@H](c2ccccc2)CC1=O 100951976 FDPQVGKSANZLHZ-DGCLKSJQSA-N 315.369 2.429 30 40 DEEB C#CCNC(=O)c1cccc(OCc2cn3ccccc3n2)c1 53599428 HTAKGQNNHZTHQL-UHFFFAOYSA-N 305.337 2.276 30 40 DEEB COc1ccc(CCN2C(=O)CS/C2=N\C2CC2)cc1OC 4709089 GWBWMIXYIDZKDA-MSUUIHNZSA-N 320.414 2.340 30 40 DEEB CCCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C#N)CCC)cc1 84739939 ZPAJGEXZDPEHIL-CYBMUJFWSA-N 324.402 2.224 30 40 DEEB C=C(C)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O 14199838 WCIHSDKSADWIIS-UHFFFAOYSA-N 302.403 2.407 30 40 DEEB COc1ccc(OC)c(N/C(N)=N/CCc2cccc(O)c2)c1 70020382 YUOXZXPCVOGXIQ-UHFFFAOYSA-N 315.373 2.379 30 40 DEEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)n1nnnc1N2 18195988 SWQYIWPOJXXMAP-CYBMUJFWSA-N 301.737 2.349 30 40 DEEB CC/N=C(/NCCc1cccc(F)c1)NC[C@H](O)c1ccco1 95959955 YFTGHPKOVYNALT-HNNXBMFYSA-N 319.380 2.250 30 40 DEEB C/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2OC)C(=O)N1C 408929146 HQXAMAXYUKXVJA-GYZZCKOYSA-N 307.331 2.135 30 40 DEEB COCC[C@@](C)(O)CNC(=O)Nc1cc(C#N)cn1C(C)(C)C 75139163 VTPLUHGADPHROE-MRXNPFEDSA-N 322.409 2.024 30 40 DEEB N#Cc1cccc(C(=O)N2CCCN([C@H]3CCSC3)CC2)c1 1565521982 LJUDYZSMZCXPMF-INIZCTEOSA-N 315.442 2.212 30 40 DEEB CN(C(=O)c1cccc(OCC(F)F)n1)c1ncccc1C#N 195559462 DRTKABGEKZBRME-UHFFFAOYSA-N 318.283 2.269 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(CC1CCOCC1)C2 96039702 NALJNCIJHIWATH-ROUUACIJSA-N 309.450 2.487 30 40 DEEB N#Cc1ccc(N2CCC(N[C@@H]3CCCSC3)CC2)nc1 97370834 CIHKNQUSSHDTOJ-OAHLLOKOSA-N 302.447 2.407 30 40 DEEB CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CC 13152714 XDGYPDBQJRLQFF-VVLLMFOMSA-N 305.403 2.355 30 40 DEEB O=c1cn[nH]c(=S)n1/N=C/c1c(Cl)cccc1Cl 5181938 HCWOIJAXNZIWFE-LNKIKWGQSA-N 301.158 2.490 30 40 DEEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cccc(Br)c1 50204722 BXHMAWKIMXSQAW-ZJUUUORDSA-N 318.192 2.469 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@@H](C(F)(F)F)C1 32832163 NQDIZLFWKUSWTD-YPMHNXCESA-N 305.344 2.315 30 40 DEEB N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)O)[nH]c1=O 33325293 SDRMFLNGPQLLOV-UHFFFAOYSA-N 321.745 2.139 30 40 DEEB N#Cc1ccnc(N2CCN(C(=O)C=C(C3CC3)C3CC3)CC2)c1 56402602 KOYKMGSKKBXVEZ-UHFFFAOYSA-N 322.412 2.348 30 40 DEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NO[C@@H]1CCCCO1 65537494 KIIWTNPJFOXRQL-CYBMUJFWSA-N 315.329 2.438 30 40 DEEB C=C(C)CN1CCC(NC(=O)Nc2ccc(N(C)C)nc2)CC1 69658696 BOJKSDXRGYREHJ-UHFFFAOYSA-N 317.437 2.310 30 40 DEEB Cc1oc(NC(=O)CN[C@H](C)[C@H](C)n2cccn2)c(C#N)c1C 84061182 HPUGSLZKSIMFJI-NEPJUHHUSA-N 315.377 2.142 30 40 DEEB C#Cc1cccc(NC(=O)N(C2CC2)[C@@H](C)CS(C)(=O)=O)c1 89904090 AZXCUCUDYBQGTB-LBPRGKRZSA-N 320.414 2.097 30 40 DEEB CCOC(=O)c1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1 196754912 MENRMDAMYNTJKD-UHFFFAOYSA-N 306.167 2.171 30 40 DEEB C=CCOCc1cncc2c1CCN(C(=O)c1ccccn1)C2 96059294 BLFOBGPTNFOYAP-UHFFFAOYSA-N 309.369 2.378 30 40 DEEB N#Cc1ccc(C(=O)N[C@@H]2CCCN(c3cccc(F)c3)C2)nc1 96407355 QMICFHCVXJOVHS-OAHLLOKOSA-N 324.359 2.491 30 40 DEEB C[C@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H](C)O1 12537636 AIJHGNKEVVLCRP-PHIMTYICSA-N 307.781 2.259 30 40 DEEB Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc(C#N)c1 12630733 YGGJTRNQZQZHHT-UHFFFAOYSA-N 316.338 2.366 30 40 DEEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](O)[C@@H]12 257522678 QKUFZFLZBUSEHN-HJJSQFDVSA-N 308.374 2.145 30 40 DEEB biogenic,in-vitro CC/C(=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)N1CCCC1 508017 DIXAWOKKVCXKMB-CMPYXILNSA-N 307.390 2.104 30 40 DEEB COc1ccccc1/C=N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21 5257492 NFIUISIVYPFMFW-RQZCQDPDSA-N 324.296 2.379 30 40 DEEB N#Cc1cccc(NC(=O)C[C@H]2Oc3ccccc3NC2=O)c1 8135544 VZRQYFLXOFKBQI-OAHLLOKOSA-N 307.309 2.287 30 40 DEEB CC(=O)c1cc(F)ccc1OCC(=O)N[C@@](C)(C#N)C(C)C 9725417 OTUWYSXVWRLQHH-INIZCTEOSA-N 306.337 2.462 30 40 DEEB Cc1cc(Cl)ccc1OCC(=O)Nc1c(C#N)cnn1C 12804765 MUMDIKZYIBDIRA-UHFFFAOYSA-N 304.737 2.271 30 40 DEEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@@H](C)C[C@@H](C)C2)n1 13778739 GCPIFLXZXHQPIE-AOOOYVTPSA-N 306.370 2.047 30 40 DEEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1nnnc1N2 18195665 LWUGOZCIDPBTHR-ZDUSSCGKSA-N 301.737 2.349 30 40 DEEB CNc1nc(C/C(C)=N/Nc2ccccc2C(=O)O)ns1 44893230 YVCRYKIYWAHPFA-LZYBPNLTSA-N 305.363 2.309 30 40 DEEB Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c(C(=O)O)c1 46015554 SYJLPCSIPXWUTH-UHFFFAOYSA-N 316.338 2.366 30 40 DEEB CC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1F 69843017 LRANUEQGVZQECQ-MRXNPFEDSA-N 306.337 2.462 30 40 DEEB Cn1cc([C@@H]2CCCN2C(=O)COc2ccc(C#N)cc2)cn1 71797039 UTYVGEBWJTWGIX-INIZCTEOSA-N 310.357 2.034 30 40 DEEB CC/N=C(/NC[C@@H]1CCN(C)C1)N(C)Cc1cccc(OC)c1 73737155 KSKYFJZOUREDTD-INIZCTEOSA-N 318.465 2.044 30 40 DEEB CC(C)NC(=O)CCCC(=O)N[C@@H](C#N)c1ccc(F)cc1F 79001342 QYBLTBUNTHXLKR-AWEZNQCLSA-N 323.343 2.341 30 40 DEEB CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)c1sccc1C#N)CC2 89986392 ORBVHOIOJZACDM-CHWSQXEVSA-N 320.414 2.012 30 40 DEEB N#Cc1ccnc(NC[C@@H](O)COc2ccc(F)c(F)c2)c1 330032080 HXAORCCGDYYOIV-LLVKDONJSA-N 305.284 2.083 30 40 DEEB O=[N+]([O-])c1cccnc1N/N=C/c1cccc([N+](=O)[O-])c1O 409108526 WMCDLXFFGQBHCF-VGOFMYFVSA-N 303.234 2.050 30 40 DEEB CCCCC/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 4683686 MGIBISKKQOQHTK-PTNGSMBKSA-N 311.407 2.489 30 40 DEEB CCS[C@@H](C)c1noc(Cn2ccc(C)c(C#N)c2=O)n1 97114945 BGGJPQPECRYGAH-JTQLQIEISA-N 304.375 2.274 30 40 DEEB CCc1nc2n(n1)C[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)CC2 97144816 DRIKUFRDXDHKQS-GFCCVEGCSA-N 312.333 2.047 30 40 DEEB CCCc1noc(CCCC(=O)N(CCC#N)CCC#N)n1 58378495 PVOVOGFNUQZXOR-UHFFFAOYSA-N 303.366 2.001 30 40 DEEB N#Cc1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 2656314 HQIYEOGTZKDBBY-UHFFFAOYSA-N 308.293 2.151 30 40 DEEB CN(C)c1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1 102808390 PAQQGWPGFHHBBN-BOPFTXTBSA-N 303.387 2.151 30 40 DEEB Cc1cccc[n+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 4309961 URUQLDAOVAZPSA-UHFFFAOYSA-O 306.729 2.483 30 40 DEEB O=[N+]([O-])c1cccc(/C=N/Nc2nnnn2-c2ccccc2)c1 4405600 RGPRNRYYRDHAMM-XNTDXEJSSA-N 309.289 2.017 30 40 DEEB CCOc1cc(C#N)ccc1OCC(=O)Nc1cc(C)on1 6540460 RBJYJRDEKYFWFU-UHFFFAOYSA-N 301.302 2.271 30 40 DEEB CN1/C(=C/c2ccc(O)cc2)C(=O)c2ccccc2S1(=O)=O 9476641 RDPWFYCMGXTBHU-GXDHUFHOSA-N 315.350 2.250 30 40 DEEB N#Cc1cccc(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)c1 71858739 NNTJLFMKLQYDIF-UHFFFAOYSA-N 321.315 2.412 30 40 DEEB CCCC(=O)N1CCC[C@H]1C(=O)[C@@H](C#N)c1nc(C)cs1 69562447 YEVLYGNHMHZGFI-NEPJUHHUSA-N 305.403 2.419 30 40 DEEB C=CCc1ccccc1OCc1nc(C)c(CC(=O)O)c(=O)[nH]1 217390968 LEFWIFYPUBBNGR-UHFFFAOYSA-N 314.341 2.013 30 40 DEEB N/C(=N\O)c1cc(Br)c(O)c(Br)c1 8376389 OZHZBVZXGAYUFT-UHFFFAOYSA-N 309.945 2.012 30 40 DEEB COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccnc1 44901063 OGSGZSZPSAJWNB-HNNXBMFYSA-N 324.340 2.087 30 40 DEEB Cn1cc(/C(N)=N/OCCOc2ccc3ccccc3c2)cn1 54273300 AQBFVFMEMXHSLR-UHFFFAOYSA-N 310.357 2.289 30 40 DEEB C[C@@H](Oc1ccccc1C(=O)O)C(=O)NC1(C#N)CCCCC1 13410692 NWWFXWKOIWMBQM-GFCCVEGCSA-N 316.357 2.495 30 40 DEEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC#N)cc1 226104900 OQGMKJIDTXEZIK-UHFFFAOYSA-N 316.382 2.410 30 40 DEEB C[C@@H](N)C=Nc1ccc(Cc2ccc(N=CC(N)N)cc2)cc1 245238865 BTNGKPJAJHCRPX-CYBMUJFWSA-N 309.417 2.273 30 40 DEEB CC(=O)Nc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 6279466 WEPQWNOSOOIGSV-UHFFFAOYSA-N 315.354 2.317 30 40 DEEB Cc1cc(CN2CCN(c3snc(Cl)c3C#N)CC2)no1 51423867 YIUWNBMMUZMFFM-UHFFFAOYSA-N 323.809 2.287 30 40 DEEB N#Cc1ccccc1CN1C(=O)C(=O)N(Cc2ccccc2)C1=O 8748684 SHMCDXFOOHCLGD-UHFFFAOYSA-N 319.320 2.049 30 40 DEEB C#CCN(C[C@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1 72268185 XUKVHYRZJQOMES-CQSZACIVSA-N 316.405 2.420 30 40 DEEB NC(=O)c1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842528 GIVMNVRPEFDDQT-VOTSOKGWSA-N 310.309 2.323 30 40 DEEB Cc1nnc(N(C)C[C@@H]2COc3ccccc3O2)c(C#N)c1C 29525285 ZPKQOSPZBMTBAD-CYBMUJFWSA-N 310.357 2.241 30 40 DEEB C[C@@H](C#N)CNC(=O)c1cccn1-c1ccc2c(c1)OCCO2 95401882 FSTCCTSEIFHXFZ-LBPRGKRZSA-N 311.341 2.138 30 40 DEEB N#Cc1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1 2638191 HFGNXRVTFKWEEC-UHFFFAOYSA-N 324.340 2.141 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc2c(c1)OCO2 408731435 MMBXOXDZUCQPMH-CQSZACIVSA-N 304.371 2.139 30 40 DEEB C[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)c2ccc(F)cc2O1 96424574 BJAMAHHBHPSMFH-GTNSWQLSSA-N 317.364 2.221 30 40 DEEB CC[C@]1(C)NC(=O)N(/N=C/c2c(C)nc3scc(C)n23)C1=O 7738601 LCFYSSNTORWQGQ-ULIPXBITSA-N 319.390 2.067 30 40 DEEB COc1cccc([C@@H](C#N)NC(=O)c2ccnc(F)c2)c1OC 71847784 SLZIGXXJFIWDBJ-GFCCVEGCSA-N 315.304 2.233 30 40 DEEB CCc1nc(C)ncc1C(=O)O[C@@H](C)C#CCN(CC)CC 95429446 HZKCTHRCLKGNDV-ZDUSSCGKSA-N 303.406 2.238 30 40 DEEB C#CCN(C1CCCC1)S(=O)(=O)c1cccc(F)c1C#N 89261585 XMFPMRNYCVDKNO-UHFFFAOYSA-N 306.362 2.264 30 40 DEEB C=CCNC(=O)Cn1ccc(=O)c2ccc(Br)cc21 225737785 POKLQSWNZHUZBQ-UHFFFAOYSA-N 321.174 2.066 30 40 DEEB C/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)[C@H](C#N)C1 585139869 LNWJAZPEAPXMHS-JIIJFUIFSA-N 313.376 2.428 30 40 DEEB OC1=NC(=S)S/C1=C\N/N=C/c1ccc2c(c1)OCO2 16430990 FPNDQRUPDNDEKV-BGQKRFEOSA-N 307.356 2.168 30 40 DEEB C[C@@]1(c2cc(F)cc(F)c2)NC(=O)N(CCCCC#N)C1=O 160471322 BJGQGAWDJIIYBA-HNNXBMFYSA-N 307.300 2.426 30 40 DEEB Cc1ccnc(N2CCN(c3ncc(C#N)cc3Cl)CC2)n1 1889085070 HGMAZTQGPHQIJJ-UHFFFAOYSA-N 314.780 2.032 30 40 DEEB N#CCCNC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1 43765057 DXWGGZDYFQFTIL-CYBMUJFWSA-N 314.414 2.463 30 40 DEEB COc1ccccc1[C@H]1CC(=O)C=C(Nc2nonc2N)C1 102331029 KNEVDFXAKAQFSD-SECBINFHSA-N 300.318 2.103 30 40 DEEB COCc1cc(C)nc(SCC(=O)N2CCCC2)c1C#N 9096414 UPRYGSJENATXHX-UHFFFAOYSA-N 305.403 2.123 30 40 DEEB C[C@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1cccn1 71820916 BICQRSJSISYGIK-OAHLLOKOSA-N 323.400 2.055 30 40 DEEB N#Cc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(F)c1 1888864191 LVCSZAUFXWPYCV-ZBFHGGJFSA-N 323.371 2.478 30 40 DEEB N#C[C@@H]1[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H]([C@@H]2[C@]35Br)[C@]14Br 239563096 VXIBBDPFXBILQQ-NFSBQWGUSA-N 300.981 2.159 30 40 DEEB C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21 13144771 XHEATJAAAMIVPU-PEZBUJJGSA-N 322.386 2.182 30 40 DEEB C=CCN1C(=S)SC(=O)/C1=C1\C(=O)Nc2ccccc21 101246185 FSNYWQVNPTWDAF-ZHACJKMWSA-N 302.380 2.396 30 40 DEEB N#C[C@H](C(=O)CCn1c(=O)oc2ccccc21)c1ccccn1 41493240 WHENZMOUFLECLN-LBPRGKRZSA-N 307.309 2.256 30 40 DEEB N#Cc1ccc(N[C@H]2CCCN(c3ncccn3)C2)c([N+](=O)[O-])c1 44976666 NKBVGCGFORTFCG-ZDUSSCGKSA-N 324.344 2.337 30 40 DEEB CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1 6310021 HFQJHCANLSKLIH-UHFFFAOYSA-N 311.316 2.408 30 40 DEEB CN1CCN(C(=O)COc2ccc(C#N)cc2)Cc2ccccc21 65518701 FEEXHVQGEKLHOK-UHFFFAOYSA-N 321.380 2.416 30 40 DEEB Nc1nnnn1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 4679867 QKRJTQBVECZCPS-CNHKJKLMSA-N 322.250 2.416 30 40 DEEB N#CCN1CCN(Cc2cc(Br)cs2)CC1 70994851 CKUKGIOTZZSTSM-UHFFFAOYSA-N 300.225 2.152 30 40 DEEB Cc1nnc(N[C@H]2CCc3nc(C(C)C)nn3C2)c(C#N)c1C 72276376 BASFNZCHDJNLJR-LBPRGKRZSA-N 311.393 2.107 30 40 DEEB CN(C)C[C@](C)(O)CNc1ccc(C(F)(F)F)c(C#N)c1 97145278 ICSVOCBMLTWQQC-CYBMUJFWSA-N 301.312 2.302 30 40 DEEB CCCC/N=C(/NCc1cccnc1OCCOC)NC1CC1 95948132 VYWVBBFYZWVPRL-UHFFFAOYSA-N 320.437 2.105 30 40 DEEB Cc1cnc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)nc1 1776007977 PUOYLTAXHSCEMQ-HNNXBMFYSA-N 309.373 2.347 30 40 DEEB N#Cc1cccc(S(=O)(=O)Nc2ccc(F)cc2C(=O)O)c1 40161391 QGGFDXNPJMEQSV-UHFFFAOYSA-N 320.301 2.196 30 40 DEEB CCn1cc(NC(=O)Nc2sc3c(c2C#N)CCNC3)cn1 56500667 GTSOQWHEIFYHFZ-UHFFFAOYSA-N 316.390 2.126 30 40 DEEB CN(c1nccnc1C#N)[C@H]1CCCN(Cc2ccccc2)C1 80607638 RQVDFIIKURTOES-INIZCTEOSA-N 307.401 2.449 30 40 DEEB Cc1nc(S[C@H](C(=O)NC(N)=O)C(C)C)c(C#N)c(C)c1C 5089278 IUVVHJDENCYTRD-LBPRGKRZSA-N 320.418 2.190 30 40 DEEB C=CCOC[C@H]1CN(CC2CCCCC2)Cc2nnn(C)c21 2055750761 WRNLUONZSDXVGS-OAHLLOKOSA-N 304.438 2.497 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccc(F)cc1 264456 ZSLFATLHLZIJDG-AWEZNQCLSA-N 313.336 2.470 30 40 DEEB Cc1c(C(=O)O)nn(-c2cccc(C(F)(F)F)c2)c(=O)c1C#N 94566 WJWXCCGKESEFGQ-UHFFFAOYSA-N 323.230 2.130 30 40 DEEB N#Cc1c(N)cc(N)nc1SCC(=O)N1CCCCCCC1 23640706 WPCXWHMQSVEVKY-UHFFFAOYSA-N 319.434 2.002 30 40 DEEB C=CCNC(=O)COc1ccc2[nH]c3ccccc3c(=O)c2c1 12522166 VGUSBHKKRFEXNU-UHFFFAOYSA-N 308.337 2.362 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1Cl 105508816 HITJUDSHLZGTSW-YKWDAIQZSA-N 300.745 2.481 30 40 DEEB CCOCCCN/C(=N/C1CC1)NCc1ccc(Cl)nc1 95350560 SLECXKGJVJHBOG-UHFFFAOYSA-N 310.829 2.359 30 40 DEEB N#CCCN(CCC#N)CC(=O)Nc1ccc(OC(F)F)cc1 65608815 QHQHJDYIZSJTLL-UHFFFAOYSA-N 322.315 2.356 30 40 DEEB N#CCSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 5702541 PCTIKELOLKDZLQ-UHFFFAOYSA-N 311.432 2.262 30 40 DEEB C[C@H]1CN(c2ncccc2C#N)CCN1C[C@H](O)c1ccccc1 69738074 WEMQJGAIDRVGOJ-YJBOKZPZSA-N 322.412 2.197 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1c1cnn(C)c1 69971561 GMKWVCMDHQTWCQ-GUYCJALGSA-N 324.384 2.423 30 40 DEEB C[C@H]1CN([C@@H](C)CNC(=O)Nc2ccc(C#N)cc2)C[C@H](C)O1 36390125 KHKGZFCAQZUPGU-IHRRRGAJSA-N 316.405 2.177 30 40 DEEB CCN1CCN(c2c(N)cc(C#N)n2Cc2cccc(C)c2)CC1 225869818 MSLWFDGFMQSXEP-UHFFFAOYSA-N 323.444 2.441 30 40 DEEB C[C@H](/C(=N/O)c1ccc(Br)cc1)S(C)(=O)=O 96524474 SBJGHSFORIEEIY-NNWJWWOGSA-N 306.181 2.061 30 40 DEEB O=S(=O)(/N=C(\O)c1ccn2cncc2c1)c1ccc(F)cc1 96493292 HHDVXJBXTXAYJW-UHFFFAOYSA-N 319.317 2.167 30 40 DEEB COC(=O)c1cnc(N[C@@H]2CCCC[C@H]2C#N)c([N+](=O)[O-])c1 585141502 APTQRJMDHGDWNV-GXSJLCMTSA-N 304.306 2.271 30 40 DEEB CSC[C@@H](C)N(C)CCS(=O)(=O)c1cccc(C#N)c1 95436518 OXVLTPTXBAHGEA-GFCCVEGCSA-N 312.460 2.015 30 40 DEEB O=C1N/C(=C\c2ccccc2)C(=O)/C1=C/NCc1ccccc1 100671378 XTQNRYWCRVIUTO-GKYFZLPGSA-N 304.349 2.400 30 40 DEEB Cc1cn(CC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1C#N 79104310 PLDYSOLJWGRLTG-UHFFFAOYSA-N 310.357 2.009 30 40 DEEB O=C(/C=C/c1c(O)c2cccnc2[nH]c1=O)Cc1ccccc1 6694644 OGKHWVOPJOUYJN-CMDGGOBGSA-N 306.321 2.454 30 40 DEEB CN/C(C)=C(/C(=O)OC)C(=O)c1cc(Cl)nc(Cl)c1 100273012 AJWPKTOIGOKRIA-UXBLZVDNSA-N 303.145 2.238 30 40 DEEB Cc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)s1 42622699 RBBYGJVUHRZRTM-UHFFFAOYSA-N 312.398 2.286 30 40 DEEB N#Cc1cc(C(=O)OCCNc2ncnc3ccccc23)c[nH]1 97234669 OZYSWGMTRWUCCZ-UHFFFAOYSA-N 307.313 2.098 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1 31716847 WIZQIGJXWBUJMH-GDNBJRDFSA-N 319.342 2.216 30 40 DEEB C#CCOc1c(I)cc(F)cc1C=O 225271815 RUNYQKCXEBYIMZ-UHFFFAOYSA-N 304.058 2.255 30 40 DEEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccc(C)nc1 96249946 MMQWOMNMQSGZAG-YESZJQIVSA-N 316.401 2.212 30 40 DEEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc(Cl)cc1C#N 96453247 WFMGOYFIDAKSPR-UHFFFAOYSA-N 314.780 2.458 30 40 DEEB COc1cc(OC)nc(Oc2cc(/C=N/O)ccc2OC)n1 100335351 DFIQHTUXBJRBBU-OVCLIPMQSA-N 305.290 2.103 30 40 DEEB C=CCNC(=O)CSc1nnc(-c2cccc(C)c2)n1C 3400315 YNPLDXXLIYCZBL-UHFFFAOYSA-N 302.403 2.185 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 105410511 UEYHCYAXVLPEAV-RWWNNRJISA-N 310.353 2.226 30 40 DEEB N#Cc1ccsc1NC(=O)COC(=O)CCc1ccco1 7290595 NUQJTEQOSGNKBA-UHFFFAOYSA-N 304.327 2.327 30 40 DEEB N#Cc1ccc(F)c(CNC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1 97112837 NLKBHIYABHXDSD-UHFFFAOYSA-N 315.260 2.241 30 40 DEEB COc1ccc(O)c(/C=N/NC(=S)NCc2ccccc2)c1 3229237 PYCDFNGKPVSGHA-WOJGMQOQSA-N 315.398 2.399 30 40 DEEB C=CCOc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 2128733 UNUGTROYUYEUBB-UHFFFAOYSA-N 314.341 2.048 30 40 DEEB biogenic CS[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2C#N)C1 95433255 JTLAKGRPRAQTFR-VHSXEESVSA-N 314.407 2.260 30 40 DEEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccn1 2631449 UVWLGJVJSWACTA-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB C[C@H](C#N)CN(C)CCS(=O)(=O)c1ccc(Cl)cc1 49001138 VMNOGKZSCMCKCC-LLVKDONJSA-N 300.811 2.205 30 40 DEEB CCCS(=O)(=O)c1ccccc1C(=O)N(CC)C[C@H](C)C#N 65624468 HIJKODVBBBKNTE-CYBMUJFWSA-N 322.430 2.492 30 40 DEEB Cc1cc(S(=O)(=O)/N=C(\O)c2cccc3cn[nH]c23)c(C)o1 97035230 XADGNIZEKRKYOU-UHFFFAOYSA-N 319.342 2.466 30 40 DEEB Cc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)o1 5626022 PQDSQRDGVFVMAE-VIZOYTHASA-N 314.374 2.229 30 40 DEEB Cn1c(=O)[nH]c2cc(C(=O)Oc3ccc(CC#N)cc3)ccc21 72283220 WOUHHEZYLUCKEM-UHFFFAOYSA-N 307.309 2.152 30 40 DEEB COCCN1CCN(c2ccc3cc(C#N)ccc3n2)C[C@H]1C 89939243 KFLONYSSPWSNIV-CQSZACIVSA-N 310.401 2.263 30 40 DEEB C=CCOC(=O)c1cc(I)ccc1N 39951613 RUVDIISBTFYBLA-UHFFFAOYSA-N 303.099 2.216 30 40 DEEB CCCOc1ccc(CN/C(=N/C)NC)c(OC(F)F)c1 195539472 QXEJZYSRRVAHQI-UHFFFAOYSA-N 301.337 2.372 30 40 DEEB COC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(F)cc1 2380580 GBPRAXBGCKKBTJ-UHFFFAOYSA-N 307.321 2.493 30 40 DEEB COc1ccc(/C=C2/C(=O)C3CCN2CC3)c(OC)c1OC 12340225 LQCSRCSARGNRNK-RAXLEYEMSA-N 303.358 2.348 30 40 DEEB biogenic COc1ccccc1/C=N\Nc1cnnc(O)c1Br 31833877 NDIPDULUNWLCJP-NSIKDUERSA-N 323.150 2.399 30 40 DEEB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 51535254 YGPKANAPGMUXNL-ZIAGYGMSSA-N 314.385 2.414 30 40 DEEB C=CCNC(=O)c1c(N)n(CC=C)c2nc3ccccc3nc12 2294410 IEUCDNLVPNARPW-UHFFFAOYSA-N 307.357 2.269 30 40 DEEB COc1cc2c(cc1OC)/C(=C/C(=O)c1cccnc1)NCC2 4090604 RXTQIQWABCWERU-GDNBJRDFSA-N 310.353 2.468 30 40 DEEB biogenic C=C(C)CN(CC)C(=O)CSc1nc(C)nc(C)c1C#N 22524596 UMBUVZHETHPILP-UHFFFAOYSA-N 304.419 2.482 30 40 DEEB CCOC(=O)N1CCC(C(=O)OCc2ccccc2C#N)CC1 25106901 QSFCUMNEIDQSHX-UHFFFAOYSA-N 316.357 2.470 30 40 DEEB Oc1cccc(/C=N\n2cnnc2N/N=C/c2cccc(O)c2)c1 35188695 FECVIMKARONIDV-IHHRCPEVSA-N 322.328 2.018 30 40 DEEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCCO3)n1ncnc1N2 72471331 WQXYNWUGQCJPBC-MRXNPFEDSA-N 324.340 2.071 30 40 DEEB Cc1nc(C)c(C(=O)OCCNc2ncccc2C#N)s1 89559056 GVGMANDNXQJMER-UHFFFAOYSA-N 302.359 2.296 30 40 DEEB Cc1c(N[C@@H](C)c2nnc3n2CCC3)cc(C#N)cc1[N+](=O)[O-] 95465990 WGMWCHCKCKFABK-JTQLQIEISA-N 312.333 2.486 30 40 DEEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1cccc([N+](=O)[O-])c1 96532099 HWOSLJQOYNACPD-UHFFFAOYSA-N 323.355 2.181 30 40 DEEB CCOc1ccc([C@H]2/C(=C(/C)O)C(=O)C(=O)N2CCOC)cc1 102430683 MLDFRGULWURTGC-GOFCXVBSSA-N 319.357 2.016 30 40 DEEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cc(Cl)cc1F 132376736 MOHXBMMPSNUCKL-SSDOTTSWSA-N 315.707 2.317 30 40 DEEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1F 252477332 MFQXQMJAFBNILM-RWMBFGLXSA-N 306.312 2.302 30 40 DEEB CCn1cc2c(n1)[C@@H](COC)CN(C(=O)C1(C#N)CCCC1)C2 1565542522 KYYJQNWQAGZINY-CQSZACIVSA-N 316.405 2.059 30 40 DEEB Cc1ccc(Br)cc1C(=O)N1CCOC[C@H]1C#N 78997474 NIUHXRLFSWFQAO-LLVKDONJSA-N 309.163 2.122 30 40 DEEB CCOc1ccc(C#N)cc1NCC(=O)NC1(C#N)CCCC1 58159677 BRGSDBANSXSCON-UHFFFAOYSA-N 312.373 2.321 30 40 DEEB CC[C@H](C)NC(=O)CSc1nc(C)cc(COC)c1C#N 4973666 XPPOOYXLTOENHG-JTQLQIEISA-N 307.419 2.415 30 40 DEEB COc1ccc(Cl)c(S(=O)(=O)N(C)[C@H](C)CC#N)c1 71900683 ZIKKDBFJPZTJMY-SECBINFHSA-N 302.783 2.271 30 40 DEEB C#CCN1C(=O)S/C(=C/c2ccc3c(c2)OCCO3)C1=O 409049746 YGCHIPGDTGKKBF-UKTHLTGXSA-N 301.323 2.127 30 40 DEEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c(C)c2OC)C1=O 409123525 GUXTZOMRSWHVAT-FMIVXFBMSA-N 302.330 2.091 30 40 DEEB O=C(NCC#CCN1CCCC1)c1cc(-c2ccccc2)on1 75164641 LOKCTHIJFZIJFV-UHFFFAOYSA-N 309.369 2.171 30 40 DEEB N#Cc1cccnc1OC1CCC(N[C@H]2CCCOC2)CC1 527114380 MOEPLGXFBMBGPT-PCKAHOCUSA-N 301.390 2.412 30 40 DEEB C=CCN1CCC(NC(=O)c2cn(-c3ccccc3)cn2)CC1 227115783 JMXWOQGIXHNIBD-UHFFFAOYSA-N 310.401 2.253 30 40 DEEB CCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2[nH]1 198020438 ASJLKKDRSVTTNO-UHFFFAOYSA-N 316.166 2.039 30 40 DEEB NC1=CC(=Nc2ccc(N)cc2)C(N)=CC1=Nc1ccc(N)cc1 299888473 KKJZEUXMWDXPAU-UHFFFAOYSA-N 318.384 2.395 30 40 DEEB C=CCNC(=O)[C@H](C#N)C(=O)/C=C/c1cn(C)c2ccccc12 101372509 REKGGQIZIWAPTI-XVJNWHFHSA-N 307.353 2.203 30 40 DEEB C/N=C(/NCCCN1CCCC[C@H]1C)NCc1cccc(C)n1 78813575 BJLUXVIPDRZHFH-MRXNPFEDSA-N 317.481 2.320 30 40 DEEB COc1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1 6086798 KVXFICYRRULRGC-UHFFFAOYSA-N 302.355 2.045 30 40 DEEB N#Cc1ccc(OCC(=O)NCCc2nc3ccccc3[nH]2)cc1 12628930 SLHDROARWODECL-UHFFFAOYSA-N 320.352 2.172 30 40 DEEB Cc1nc(C/C(N)=N/OCC(=O)NC2CCCCCC2)cs1 63456891 JFDRCBMMQQYNCY-UHFFFAOYSA-N 324.450 2.122 30 40 DEEB CC[C@H](OC)C(=O)N1CCCN(c2ccccc2C#N)CC1 65516034 QUUUQBQOOLMGRF-INIZCTEOSA-N 301.390 2.022 30 40 DEEB N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1 4905771 HNYJWQLPQNNSJJ-IZZDOVSWSA-N 311.297 2.472 30 40 DEEB C=CCNC(=S)Nc1nc(C)cc(N2CCC(C)CC2)n1 225925689 FDXXJHITTZOIFQ-UHFFFAOYSA-N 305.451 2.494 30 40 DEEB C=C(Br)COC(=O)c1csc(NC(C)=O)n1 51077476 QFEVQLXPTYIWQD-UHFFFAOYSA-N 305.153 2.167 30 40 DEEB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 24652636 YEQPPODDPYHADM-OAHLLOKOSA-N 308.337 2.470 30 40 DEEB C=CCNC(=O)N[C@H](C)c1ccc2c(c1)O[C@@H](CC)C(=O)N2 78953547 GPAPHNZPHPRPRH-MFKMUULPSA-N 303.362 2.342 30 40 DEEB COc1ccc(/C=N/N=C2C3(C)CN4CN(C3)CC2(C)C4)cc1 26896227 AEILLBFEGMTBJU-CJDJWCQUSA-N 312.417 2.085 30 40 DEEB Cc1ccoc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 14139055 HHAQRUSIUFYATF-UHFFFAOYSA-N 309.369 2.418 30 40 DEEB NC(=S)N/N=C/c1cccc(OCCOc2ccccc2)c1 6864369 GZBAQBXSRWAXHL-LDADJPATSA-N 315.398 2.312 30 40 DEEB Cc1c(C(=O)N2CCSC[C@@H]2C#N)cnn1-c1ccccc1 95985598 ZBZOAXJHTTVKEX-AWEZNQCLSA-N 312.398 2.262 30 40 DEEB CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OC 409345270 LBTNQJKDMUJGAW-AUWJEWJLSA-N 310.400 2.288 30 40 DEEB N#Cc1cccc(N[C@H]2CO[C@]3(CCN(Cc4ccoc4)C3)C2)n1 96047656 JXBJOFBJROCECP-SJLPKXTDSA-N 324.384 2.392 30 40 DEEB C#CC[C@H](CC)NC(=O)N1CCN(CC(F)(F)F)[C@H](C)C1 96485884 RHCOCVINAQPCHS-NEPJUHHUSA-N 305.344 2.066 30 40 DEEB Cc1cnc(OC[C@@H]2CCCN(c3ccc(C#N)cn3)C2)nc1 1776000925 QBXPLLJWQZVKMV-OAHLLOKOSA-N 309.373 2.347 30 40 DEEB C=CCNC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1 56781034 NDHNJDQUJCAIIQ-LLVKDONJSA-N 322.796 2.281 30 40 DEEB COC(=O)[C@@]12CCC[C@@H]1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C2 97145492 WSCIHHSEPBEEHO-MLGOLLRUSA-N 315.329 2.246 30 40 DEEB O=C(Nc1nccs1)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F 4175667 HCBKRDDSWQVHIM-HFSLJOEWSA-N 319.308 2.191 30 40 DEEB Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c2ccccc21 13286346 PRLQJYHNFOHEQT-YGCJASGWSA-N 319.364 2.319 30 40 DEEB C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 13320729 GYTSMBNRXNOQKU-JFOHDYCDSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro CCN1N=C(C)[C@@H]([C@@H](c2ccccc2OC)C(C#N)C#N)C1=O 101278842 WEGJWPWNCGOQQB-JKSUJKDBSA-N 310.357 2.296 30 40 DEEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1ncnc1N2 65673 YLANSQWJVWAMEV-AWEZNQCLSA-N 311.301 2.208 30 40 DEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1Sc1nnnn1-c1ccccc1 100965845 FUCFEBMZPXQBHJ-JZUNQJHLSA-N 301.375 2.383 30 40 DEEB N#Cc1c(N)sc2c1CCN(C(=O)c1cnc3ccccn13)C2 95449050 CASZZDFDKOAVNC-UHFFFAOYSA-N 323.381 2.048 30 40 DEEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1N 95407917 DGNOXAPLCDRVLL-JTQLQIEISA-N 302.334 2.331 30 40 DEEB CCOC(=O)COc1nc2c(cc1C#N)CO[C@@](C)(CC)C2 9422221 QZCDYFLASRVZOA-INIZCTEOSA-N 304.346 2.137 30 40 DEEB Cn1cc([C@@H]2CCCN2CC(=O)Nc2sccc2C#N)cn1 71797271 BHQIRRVMPVKQHV-ZDUSSCGKSA-N 315.402 2.129 30 40 DEEB CO[C@@H](/C(O)=N/S(=O)(=O)c1c(C)noc1C)c1ccccc1 70011062 SDHUFULGEZYWBE-GFCCVEGCSA-N 324.358 2.324 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@H](CN2CCOCC2)C1 71902778 ACMSALGHZKFMHK-CQSZACIVSA-N 303.381 2.246 30 40 DEEB CN(CCC/N=C(/N)NCCc1ccccc1)CC(F)(F)F 69921337 KQHNHILXCJTNBR-UHFFFAOYSA-N 316.371 2.018 30 40 DEEB C=CCn1nc(-c2ccc(OC)cc2)cc(C(=O)OCC)c1=O 225964550 FLGRYZOQEURBKC-UHFFFAOYSA-N 314.341 2.282 30 40 DEEB Cc1ccc(N(CCC#N)C(=O)CN2CCOC[C@@H]2C)cc1C 96447032 FRDOCTJIEXQARN-INIZCTEOSA-N 315.417 2.271 30 40 DEEB CSC[C@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)C1 83990585 PBWXLOOTIJHRMW-AWEZNQCLSA-N 324.471 2.017 30 40 DEEB CC#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1CC)C1CCCC1 5046397 ODQRBIGXTBQBIM-JENIJYKNSA-N 319.445 2.347 30 40 DEEB CCc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc1 4198938 VXRHZRFQPWQDJW-UDPFGDFPSA-N 319.386 2.035 30 40 DEEB O=S1(=O)CC/C(=N/Nc2ccccn2)c2cc(F)ccc21 33043956 FANNOWUSHOMCRC-ATVHPVEESA-N 305.334 2.214 30 40 DEEB CC[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(CC)C1=O 4744505 YAILQIZPNUEOCR-JKJHPVACSA-N 312.416 2.105 30 40 DEEB COc1ccc(N2CCCN(C(=O)C(C)(C)C#N)CC2)cc1 55878529 XCKPCVSDQXUGLY-UHFFFAOYSA-N 301.390 2.284 30 40 DEEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(OC)cc3)CCN2C1 107746613 QHPFONJOGNFYON-FUHWJXTLSA-N 302.418 2.156 30 40 DEEB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 4472411 DNUBBFXJLQHTLH-SZJBZFAYSA-N 316.338 2.156 30 40 DEEB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 69557602 XXHGBSJRMBWCHF-SJORKVTESA-N 313.401 2.022 30 40 DEEB CC/N=C1\S[C@@H](C(=O)Nc2ccccc2)CC(=O)N1CC 18154664 YQOVCLHTYFGXDH-KXEGMRRWSA-N 305.403 2.355 30 40 DEEB CSc1cccc(NC(=O)Cn2ccc(C)c(C#N)c2=O)c1 97114950 OKXKMTHHDQYHRF-UHFFFAOYSA-N 313.382 2.389 30 40 DEEB Cn1ccnc1N1CCC(/N=C(/O)CCc2cscn2)CC1 328783119 VGDOEUDWSPJZKR-UHFFFAOYSA-N 319.434 2.435 30 40 DEEB Cc1nsc(NC(=O)N2CCC[C@@H](CCO)CC2)c1C#N 331426292 IIDLUGWEUNQPMD-LLVKDONJSA-N 308.407 2.340 30 40 DEEB Cc1nccc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)n1 1776007779 FFLOELCKIRZMJH-HNNXBMFYSA-N 309.373 2.347 30 40 DEEB Cc1csc(CNC(=O)[C@H](C)Oc2ccc(C#N)cc2)n1 21482097 WIMVQOLKJZEDSI-NSHDSACASA-N 301.371 2.407 30 40 DEEB COc1ccc([C@@H]2C(C(C)=O)=C(C)NC(=S)N2C(C)=O)cc1 6604119 JRKZOIGSTKYLDV-OAHLLOKOSA-N 318.398 2.336 30 40 DEEB N#Cc1ccc(N2CC[C@H](CN3CCOCC3)C2)cc1Cl 78404355 IRKPIOWEJRMTLS-CYBMUJFWSA-N 305.809 2.370 30 40 DEEB C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CC 222975316 SFRYPPKAOVDIJU-ZDUSSCGKSA-N 304.390 2.125 30 40 DEEB N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)cc1 1203904930 KIMJRGIYSOBADG-UHFFFAOYSA-N 305.381 2.403 30 40 DEEB CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F 16138743 ZRGIVJFCCOOPSC-SXGWCWSVSA-N 303.196 2.083 30 40 DEEB C#CCN(Cc1ccc(C(=O)NC)cc1)Cc1cccc(C)n1 76144236 GPKDNKKIQARCEZ-UHFFFAOYSA-N 307.397 2.385 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(Cl)c1 104775605 PEQGMFDIDGVSDH-LLDBYHESSA-N 300.745 2.481 30 40 DEEB COc1cccc(S(=O)(=O)/N=C(\O)COC2CCCC2)c1 58187330 JWWCUSXAXUTHIH-UHFFFAOYSA-N 313.375 2.300 30 40 DEEB C=C(C)CN1CCN(Cc2nc(-c3cccs3)no2)CC1 65515766 ZBTJIHGROCYQLP-UHFFFAOYSA-N 304.419 2.492 30 40 DEEB O=C1CC(c2ccco2)CC(=O)C1=C1N[C@H]2CCCC[C@@H]2N1 9287773 NBSAXHZODVABLL-RYUDHWBXSA-N 300.358 2.011 30 40 DEEB COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(F)cc2)cc1 71472869 RAZCXDYVEFJEFZ-UHFFFAOYSA-N 312.304 2.136 30 40 DEEB N#Cc1ccc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 5938031 SJMCYSYXECEHOU-INIZCTEOSA-N 322.320 2.391 30 40 DEEB C[C@@H](CCN1CCCC1=O)Nc1ccc([N+](=O)[O-])c(C#N)c1 95944316 ZRVJABMBGYPVSQ-NSHDSACASA-N 302.334 2.279 30 40 DEEB C#CCN1CCC(C(=O)Nc2nnc(-c3ccco3)s2)CC1 75122977 FNMCTIITMWSCRM-UHFFFAOYSA-N 316.386 2.082 30 40 DEEB Cc1nn(C)c(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1C 78612508 ZVDVXFUWZQDFLA-UHFFFAOYSA-N 324.793 2.363 30 40 DEEB C/N=C(/NCCc1ccc(F)cc1)NCc1ccccc1CO 73514204 LSLFJNLQIDTVGS-UHFFFAOYSA-N 315.392 2.226 30 40 DEEB COc1cc(OC)cc([C@@H](c2c(O)n[nH]c2C)C(C#N)C#N)c1 5611754 SBVSOAVADOBQRC-OAHLLOKOSA-N 312.329 2.236 30 40 DEEB biogenic,in-vitro N#CCOc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1 14490750 UFXJKLSOQMRFGB-UHFFFAOYSA-N 310.313 2.332 30 40 DEEB N#C[C@@H](C(=O)Cc1ccc(F)cc1)C(=O)NCc1ccccc1 103503532 KCIXDWXCQBAEHO-INIZCTEOSA-N 310.328 2.393 30 40 DEEB C[C@H](NC1=NS(=O)(=O)c2ccccc21)c1ccc(C#N)cc1 78643627 UBQKGXRRQQGBPD-NSHDSACASA-N 311.366 2.358 30 40 DEEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2CCC2)CC1 24378516 AXZLNDFXLVDPQR-MRXNPFEDSA-N 301.365 2.335 30 40 DEEB COCc1cc(C)nc(N/N=C/c2ccc(O)c(O)c2)c1C#N 4179469 DGUTXHBXSTZNFV-QGMBQPNBSA-N 312.329 2.265 30 40 DEEB CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@@H]1c1ccco1 5347997 IXUYGVZKBHWTFD-CYBMUJFWSA-N 310.313 2.413 30 40 DEEB CCCN1CCCN([C@H](C(=O)OC)c2cccc(C#N)c2)CC1 83172026 ZALFMGPKMWTUNG-KRWDZBQOSA-N 315.417 2.190 30 40 DEEB N#Cc1cccnc1N1CCCN(C(=O)Nc2cccnc2)CC1 56517706 PDBVWSLRJLDEPR-UHFFFAOYSA-N 322.372 2.092 30 40 DEEB C=CCn1c(SCc2cc(=O)c(O)co2)nnc1C1CC1 78807398 GUYQKGVXQGLMQY-UHFFFAOYSA-N 305.359 2.293 30 40 DEEB Cc1noc(CCCN/C(=N\Cc2ccccc2)NC(C)C)n1 72624193 BKQPAMKMVLUFBF-UHFFFAOYSA-N 315.421 2.454 30 40 DEEB CN(CCO)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1 24036981 BDYUNIODRPPRGC-MHWRWJLKSA-N 305.769 2.005 30 40 DEEB Cc1cc(C)n(/N=C\c2ccc([N+](=O)[O-])s2)c(=O)c1C#N 4472989 XZDFMZCSEWFXSF-CHHVJCJISA-N 302.315 2.189 30 40 DEEB CC(C)(C)c1cc(NS(=O)(=O)c2ccc(C#N)cc2)n[nH]1 96433491 TXJGXUMJTZHAEI-UHFFFAOYSA-N 304.375 2.380 30 40 DEEB Cn1cnnc1-c1cccc(NC(=O)C#Cc2ccccc2)c1 80545059 OINYECCEKOJKEI-UHFFFAOYSA-N 302.337 2.472 30 40 DEEB COC(=O)COC(F)(F)[C@H](F)OC(F)(F)C(F)(F)F 1565660586 RUMULCZAOZTJNC-SCSAIBSYSA-N 306.105 2.236 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccco1)C2 96056899 HNDRKOMVWPUHDL-WBVHZDCISA-N 305.374 2.494 30 40 DEEB Cc1ccccc1[C@H]1C[C@H]1C(=O)NCC1CCN(CC#N)CC1 96449621 QXWFDBXOODDBPD-QZTJIDSGSA-N 311.429 2.450 30 40 DEEB C=CCn1cnnc1SCC(=O)N[C@@H](C)c1ccccc1 5798371 QDEWKIWMWZCXBD-LBPRGKRZSA-N 302.403 2.434 30 40 DEEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)NC(C)(C)C)cc1 14397301 FHZPOPFYHLTCTA-YBFXNURJSA-N 305.378 2.300 30 40 DEEB N#Cc1ccc(NC[C@@H](O)COc2ccc(F)c(F)c2)nc1 78512459 DJGQXMNVFJUWAM-LLVKDONJSA-N 305.284 2.083 30 40 DEEB CCc1nc(CN(C)S(=O)(=O)c2cccc(C#N)c2)cs1 58023463 UGOLCOYCCFMGBT-UHFFFAOYSA-N 321.427 2.398 30 40 DEEB Cc1csc2nc(CS/C(N)=N\CC(C)C)cc(=O)n12 29496181 ONBPSBQFRHQUTN-UHFFFAOYSA-N 310.448 2.268 30 40 DEEB COC(=O)[C@H](NCc1cccc(C#N)c1)c1cccc(C#N)c1 83030199 KGGCJHFFGWJFTF-QGZVFWFLSA-N 305.337 2.434 30 40 DEEB N#Cc1ccc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)nc1 96004824 KVCPGVCETVQFOZ-UHFFFAOYSA-N 322.303 2.054 30 40 DEEB CCO[C@H]1C[C@@H](O)C12CCN(c1ccc(F)cc1C#N)CC2 84800911 NXVCCPDIXWERAP-CVEARBPZSA-N 304.365 2.454 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cnn(C)c1 69970494 SBAZCSBIDDKRHJ-GUYCJALGSA-N 324.384 2.423 30 40 DEEB Cc1nc(C)n([C@@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 72235306 QHLCGBFZLJFSGH-CQSZACIVSA-N 301.394 2.142 30 40 DEEB CCNC(=S)N/N=C/c1ccc(N2CCCC2)cc1OC 33666632 SFUWZEJPXCEFPP-GZTJUZNOSA-N 306.435 2.113 30 40 DEEB Cc1c(N[C@H](C)C(=O)NC(C)(C)C)cc(C#N)cc1[N+](=O)[O-] 79305629 FFJBIUZWESQHNI-SNVBAGLBSA-N 304.350 2.490 30 40 DEEB C=CCn1c(S[C@H]2CCCC[C@H]2O)nnc1-c1cnccn1 93904644 WYBUZRCNERARGS-OLZOCXBDSA-N 317.418 2.317 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccoc1 75121885 YJXBKKPTOIPDTK-UHFFFAOYSA-N 313.357 2.048 30 40 DEEB C=C(C)[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1C)c1ccccc1 5736094 XNYLQHTXBORYNP-BJZITVGISA-N 315.413 2.476 30 40 DEEB C#CCNC(=O)CNC(=O)Nc1ccccc1-c1cccs1 51587295 KFSVEGYRZLPOEU-UHFFFAOYSA-N 313.382 2.286 30 40 DEEB Cc1cc(NC(=O)CSCc2ccncc2)n(CCC#N)n1 58401319 OBFWROHKHWLPFH-UHFFFAOYSA-N 315.402 2.372 30 40 DEEB CNC(=O)[C@@H]1CCC[C@@]12CCN(Cc1ccc(F)c(C#N)c1)C2 108528996 AELFDYHZUZDVCD-YJBOKZPZSA-N 315.392 2.436 30 40 DEEB C=CCN(CC=C)C(=O)Cn1cnc2c(oc3ccccc32)c1=O 6850575 CCSOWRIEYAZDFQ-UHFFFAOYSA-N 323.352 2.343 30 40 DEEB N#Cc1cc([N+](=O)[O-])cn(CCOc2ccc(Cl)cc2)c1=O 7534698 CZVBUPHKTRLZTF-UHFFFAOYSA-N 319.704 2.361 30 40 DEEB C[C@H](OCC1CC1)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 68335829 HDQSCDSFPKEJQQ-JTQLQIEISA-N 308.359 2.019 30 40 DEEB CCCCC/N=C(\O)CCc1c(C)nc2nc(N)nn2c1C 7735318 PMRPOSZYZTXNJD-UHFFFAOYSA-N 304.398 2.403 30 40 DEEB N#Cc1c[nH]c(C(=O)N[C@@H]2CCN(C3CCCCCC3)C2)c1 97011602 JPIWTCYQNJQARO-CQSZACIVSA-N 300.406 2.413 30 40 DEEB CCc1cccc(N/C(N)=N/CCN2CCCCCC2=O)c1 70009325 NZMQYVGPVCCFAP-UHFFFAOYSA-N 302.422 2.378 30 40 DEEB Cc1nc(C)n([C@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 72235307 QHLCGBFZLJFSGH-AWEZNQCLSA-N 301.394 2.142 30 40 DEEB Cc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1 70462097 KTNJXJONHRDYDF-UHFFFAOYSA-N 320.396 2.411 30 40 DEEB CN(C[C@@H]1CCCC[C@H]1O)C(=O)NCC#Cc1ccccc1 96499695 NFSDWRXUAQJZGV-DLBZAZTESA-N 300.402 2.231 30 40 DEEB CN1CCO[C@H]2CN(c3cc(C#N)ccc3C(F)(F)F)C[C@H]21 253370847 XCGKGLAZVWNBLB-KGLIPLIRSA-N 311.307 2.096 30 40 DEEB O=C1CN(c2cccc(Cl)c2)C(=O)CN1/N=C\c1ccco1 5760651 QSIBDXIHCBDQEJ-IUXPMGMMSA-N 317.732 2.142 30 40 DEEB CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 19118206 LYIFSALVVXBKQQ-UHFFFAOYSA-N 319.430 2.363 30 40 DEEB O=C(/C(=N\Nc1ccccc1)S(=O)(=O)O)c1ccccc1 5601070 MEQKFHIMVVDRHZ-JQIJEIRASA-N 304.327 2.183 30 40 DEEB NC1=C([N+](=O)[O-])[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)O1 481892 LJEABRNOCLBOFA-LBPRGKRZSA-N 304.277 2.351 30 40 DEEB CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 79049681 PKMZWGRMIGQTKG-ABAIWWIYSA-N 301.390 2.190 30 40 DEEB C[C@H]1[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1cccnc1)O2 102713901 RJKUKHAGEISJEX-MXZCIGPVSA-N 307.313 2.056 30 40 DEEB C[C@H](COc1cccc(C#N)c1)OC(=O)c1cc(C#N)cn1C 83769427 UFVDBYTTXQCBBM-GFCCVEGCSA-N 309.325 2.393 30 40 DEEB CCN(CC#N)C(=O)[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 68916151 VRHUPLWVIXMCSR-HNNXBMFYSA-N 301.390 2.122 30 40 DEEB COc1ccsc1S(=O)(=O)NC1(C#N)CCCCC1 95995627 JNWMUCUCSHPRMW-UHFFFAOYSA-N 300.405 2.261 30 40 DEEB N#Cc1cccnc1OC1CCC(N[C@@H]2CCCOC2)CC1 527114379 MOEPLGXFBMBGPT-HWOWSKLDSA-N 301.390 2.412 30 40 DEEB CO[C@](C)(C(=O)Nc1ccc(OC(C)=O)c(C#N)c1)C1CC1 225813186 PJUBJNYOOJCVMI-INIZCTEOSA-N 302.330 2.237 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCCN(c2ncccn2)C1 44976639 SFZLHYFJULACPH-CYBMUJFWSA-N 324.344 2.337 30 40 DEEB CN1CCN(C2CCN(Cc3ccc(F)cc3C#N)CC2)C1=O 75131584 VQIPBHKLTMFHDJ-UHFFFAOYSA-N 316.380 2.029 30 40 DEEB O=C(O)C1=C(O)C2=CO[C@H](CCCCCCCO)CC2=CC1=O 514288067 MTIUKAJEIXYJIF-GFCCVEGCSA-N 322.357 2.398 30 40 DEEB biogenic,in-vitro C=C(C)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N 528320 YQQPLJOUMGMLIW-UHFFFAOYSA-N 306.391 2.344 30 40 DEEB N#Cc1ccc(OCC(=O)OCc2nnsc2Cl)cc1 21244935 CLZZAVLCNOFFTP-UHFFFAOYSA-N 309.734 2.185 30 40 DEEB N#Cc1c(CN2CCn3c(nnc3C3CC3)C2)cn2ccccc12 78788062 WEUUXAVKMNNEHV-UHFFFAOYSA-N 318.384 2.296 30 40 DEEB N/C(=N\OC(=O)c1sc2ccccc2c1Cl)c1ncon1 4893853 YNWXFPIDLSDRBR-UHFFFAOYSA-N 322.733 2.415 30 40 DEEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F 102755792 MFQXQMJAFBNILM-JHJVBQTASA-N 306.312 2.302 30 40 DEEB N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCO2 3219216 SVBBNKDYGJBQKD-UHFFFAOYSA-N 324.292 2.082 30 40 DEEB N#Cc1ccc(NC[C@H](c2ccccc2)N2CCOCC2)nc1 44724889 BUYLZUZRAGTDCE-QGZVFWFLSA-N 308.385 2.439 30 40 DEEB Cc1nn(-c2ccccc2)c(COC(=O)c2cc[nH]n2)c1C#N 48263512 NSKLONZQKKUWEC-UHFFFAOYSA-N 307.313 2.133 30 40 DEEB O=C(C[n+]1ccccc1Br)OCc1ccccc1 27752402 MBGIRWVXJCDVJZ-UHFFFAOYSA-N 307.167 2.480 30 40 DEEB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC#N)cc1OC 11171114 SWWPZNJOWPQPMU-UHFFFAOYSA-N 320.345 2.369 30 40 DEEB N#Cc1ccc(COC(=O)CN2C(=O)COc3ccccc32)cc1 3339935 GFEPMFYLEALNOV-UHFFFAOYSA-N 322.320 2.027 30 40 DEEB COc1ccccc1N1CCN(c2nnc(C)c(C)c2C#N)CC1 29358759 SKBDRUJPCSSLTD-UHFFFAOYSA-N 323.400 2.300 30 40 DEEB CCOC(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1 10382129 IMDRQZOQZCYPPS-UHFFFAOYSA-N 300.322 2.028 30 40 DEEB CN(CCOc1cccc(C#N)c1)c1nccc(C#N)c1[N+](=O)[O-] 97014920 ABNHJWJOZZSTRO-UHFFFAOYSA-N 323.312 2.248 30 40 DEEB C#CCCOc1ccc(CN2CCCC3(C2)OCCO3)cc1 97139084 DBFAUPWXTPNVBO-UHFFFAOYSA-N 301.386 2.428 30 40 DEEB N#CCC[C@@H](C#N)CN1C(=O)C[C@]2(CCc3ccccc32)C1=O 195556970 HNABWBZRSZPMBJ-UGSOOPFHSA-N 307.353 2.073 30 40 DEEB C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccsc1 96060496 ZPBSFUALJDNUIT-AWEZNQCLSA-N 304.419 2.179 30 40 DEEB COC(=O)[C@H]1CCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17105816 HTZWNGXQPGBMQX-SUFRGBFDSA-N 322.277 2.244 30 40 DEEB N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccsc2)C1 225483631 OGBSLWVJKQLSIV-LBPRGKRZSA-N 314.370 2.093 30 40 DEEB C=CCn1c(SCC(=O)OCC)nc2ccccc2c1=O 363175 IFCVSVDGRWFNTE-UHFFFAOYSA-N 304.371 2.238 30 40 DEEB N#Cc1cnn(-c2ccc(NC(=O)[C@@H]3C[C@H]4C=C[C@H]3C4)cc2)c1N 102394783 PYWKUPGJGUKSKJ-MQIPJXDCSA-N 319.368 2.477 30 40 DEEB C[C@@H](Sc1ncn[nH]1)C(=O)N(CCC#N)c1ccccc1 5737080 VGNCXESVDAOTQR-LLVKDONJSA-N 301.375 2.232 30 40 DEEB COC(=O)CCN(Cc1ccc(F)c(C#N)c1)C1CCOCC1 95965458 FNVPVURMEWJQNX-UHFFFAOYSA-N 320.364 2.241 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cc(O)ccc1O 409097010 LGOQTQBYGRJVFA-LFIBNONCSA-N 320.370 2.109 30 40 DEEB C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccc(Cl)c3)CCN2C1 96183245 YCEUSBOOWJXUFX-JKSUJKDBSA-N 320.820 2.441 30 40 DEEB N#Cc1cncc(N2CCC[C@H](c3ncc4n3CCCC4)C2)n1 516860467 ZTWBWDASSVXVRV-ZDUSSCGKSA-N 308.389 2.265 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC)cc1 4017143 AEUHHCBVFFNKHP-OAHLLOKOSA-N 316.357 2.442 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(C[C@H]3CCCO3)C2)c1 1888834195 GTYHNPVQTIODFK-JKSUJKDBSA-N 301.390 2.223 30 40 DEEB N#CCc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1 818889 YKDSMZGNYYYGBX-UHFFFAOYSA-N 307.309 2.299 30 40 DEEB Cn1cc([C@@H]2CN(c3nc4c(cc3C#N)CCCC4)CCO2)cn1 95452077 ATLMIFSYKKBZNB-KRWDZBQOSA-N 323.400 2.143 30 40 DEEB COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccco2)cc1 22637690 XHFPDNKICLICNR-CQSZACIVSA-N 313.309 2.496 30 40 DEEB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 6510000 BWNFGLXEIXFDAF-UHFFFAOYSA-N 315.354 2.317 30 40 DEEB O=C1CC(c2ccco2)CC(=O)C1=C1N[C@H]2CCCC[C@H]2N1 9287769 NBSAXHZODVABLL-YOGCLGLASA-N 300.358 2.011 30 40 DEEB CN1C(=O)c2ccc(C(=O)Nc3ccc(C#N)cc3)cc2C1=O 14908415 VBHKUICGKOEMQQ-UHFFFAOYSA-N 305.293 2.036 30 40 DEEB N#Cc1ccccc1OCCN1CCO[C@H](c2nccs2)C1 97200046 ILVODVAMKYGDAN-HNNXBMFYSA-N 315.398 2.467 30 40 DEEB C[C@H](NCC(=O)N(C)C1(C#N)CCCCC1)[C@@H](C)n1cccn1 89598333 DKLZQEBRLGVHOS-LSDHHAIUSA-N 317.437 2.107 30 40 DEEB CCN(c1ccncc1)S(=O)(=O)c1cccc(F)c1C#N 89977085 ZPRYWRIVRWURBE-UHFFFAOYSA-N 305.334 2.308 30 40 DEEB CS(=O)(=O)Nc1ccc(NC(=O)c2cccc(C#N)c2)cc1 27130867 HWDUJNPJMCNOLQ-UHFFFAOYSA-N 315.354 2.182 30 40 DEEB C=CCNC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1 48149098 UZTXIOBZUIVAHG-UHFFFAOYSA-N 310.357 2.319 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(c1nnc(C)s1)C2 107711751 STYABDPSXYAJPU-HIFRSBDPSA-N 309.435 2.425 30 40 DEEB CC(C)n1nnnc1SCC(=O)N(C)C1(C#N)CCCCC1 8548077 YLBSOGJLVCNTAS-UHFFFAOYSA-N 322.438 2.031 30 40 DEEB CC/N=C(/NCc1ccc(COC)cc1)NC1CCC(O)CC1 72283447 RKBKHQIXWPSXGG-UHFFFAOYSA-N 319.449 2.192 30 40 DEEB CCN(Cc1ccc(C#N)cc1F)C(=O)c1ccc(=O)[nH]c1C 95450224 FDCMEXGKLUQBNM-UHFFFAOYSA-N 313.332 2.356 30 40 DEEB N#Cc1nccnc1N[C@H]1CCN(c2c(F)cccc2F)C1 88751163 UIOYQZKIPFAWHU-JTQLQIEISA-N 301.300 2.317 30 40 DEEB C=CCNC(=O)c1cc2cc(N(C)S(C)(=O)=O)ccc2s1 46057955 BLCGLMKRRJIFEP-UHFFFAOYSA-N 324.427 2.213 30 40 DEEB CCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccc(C#N)cc2)C1 44867101 BDXQEVPIUDLOIZ-SCOAYWHSSA-N 312.369 2.373 30 40 DEEB N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCCO3)cc1 6269156 CCRWMZBKHPYALZ-UHFFFAOYSA-N 309.325 2.380 30 40 DEEB C#CCN1C(=O)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O 12417776 TTZHQWFAHMRBBM-XFXZXTDPSA-N 301.323 2.143 30 40 DEEB C=C1C[C@H](c2ccc(S(=O)(=O)N(CC)CC)cc2)OC1=O 1678254 OGGLNGZFLUHQQL-CQSZACIVSA-N 309.387 2.261 30 40 DEEB Cc1c(OCC(=O)N[C@@](C)(C#N)C2CC2)cccc1[N+](=O)[O-] 48355980 ZUIHMTMIJDMYOS-HNNXBMFYSA-N 303.318 2.091 30 40 DEEB CC(C)c1ccc(N/C(N)=N\c2nc(=O)c3c([nH]2)CCC3)cc1 13634033 LDXPZIKEWMWACT-UHFFFAOYSA-N 311.389 2.440 30 40 DEEB CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1ccc(F)cc1 4699818 QTPSMPRTGVORSZ-RVKFIKGJSA-N 308.334 2.465 30 40 DEEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cc(C(C)=O)cn1C 89967875 OOZZBMKFKFJCCC-CYBMUJFWSA-N 304.390 2.118 30 40 DEEB N#CCN(CC#N)C(=O)CCN1CCC[C@H]1C1CCCCC1 69438259 UDYOLHBZHIYDNJ-INIZCTEOSA-N 302.422 2.297 30 40 DEEB C=C(C)COCCNC(=O)N1CCc2c(cccc2OC)C1 96501288 RDTMGSGKKYNUOY-UHFFFAOYSA-N 304.390 2.356 30 40 DEEB CC/N=C(/NC[C@H]1CCN(C)C1)N(C)Cc1cccc(OC)c1 73737159 KSKYFJZOUREDTD-MRXNPFEDSA-N 318.465 2.044 30 40 DEEB N#Cc1ncn(CC(=O)N2CCC[C@@H]2c2cccs2)c1C#N 97379802 PPUOHDNDWFWWHC-GFCCVEGCSA-N 311.370 2.052 30 40 DEEB C[N+]1(CCC(/C=C\c2ccc([N+](=O)[O-])cc2)=N\O)CCOCC1 31795391 MKMUOWGECKJGMQ-SZADRMHTSA-O 320.369 2.305 30 40 DEEB CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 218190685 HWTSBABURSBTHM-DCAQKATOSA-N 300.177 2.099 30 40 DEEB COCCNc1oc(COc2ccc(OC)cc2)nc1C#N 32675104 KDXXWGKRULZWRT-UHFFFAOYSA-N 303.318 2.192 30 40 DEEB CC(C)c1nncn1CCNc1ccc(C#N)cc1[N+](=O)[O-] 80759288 BOIZZWANGXKJTI-UHFFFAOYSA-N 300.322 2.293 30 40 DEEB CCCNC(=O)NC(=O)CN(Cc1ccc(C#N)cc1)C(C)C 58355870 PKSJGPKWLFDTMJ-UHFFFAOYSA-N 316.405 2.004 30 40 DEEB C#CC1(NC(=O)N[C@@H](O)C(Cl)(Cl)Cl)CCCCC1 159192 GLYDJUZASDUQPO-QMMMGPOBSA-N 313.612 2.310 30 40 DEEB CCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2F)S1 5870245 CRIMWSSTZSEVSS-LLVKDONJSA-N 309.366 2.152 30 40 DEEB C#CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccccc2)c2ccccc21 339905 JIKICDQGYYQJGD-VLIAUNLRSA-N 319.360 2.373 30 40 DEEB CN(CCC(=O)Nc1ccc(C#N)cc1)C[C@@H]1CCCCO1 57379215 XLTNJTXBQXNKQV-INIZCTEOSA-N 301.390 2.388 30 40 DEEB Cc1cc(CSc2ncccc2C(=O)N[C@@H](C)C#N)no1 58018299 YSZWLNSAZKRMNE-VIFPVBQESA-N 302.359 2.312 30 40 DEEB CC(C)c1cc(C(=O)Nc2nn(C(C)C)cc2C#N)n(C)n1 84622449 USAFINVGGRVEKD-UHFFFAOYSA-N 300.366 2.445 30 40 DEEB O=C(O)c1ccccc1N/N=C/c1ccc(O)c([N+](=O)[O-])c1 11903712 LUOFKJFIXLBMLT-OVCLIPMQSA-N 301.258 2.445 30 40 DEEB Cc1ccccc1CNC(=O)COC(=O)c1ccc(C#N)cc1 8069318 WYOKRFCXTNBOMY-UHFFFAOYSA-N 308.337 2.340 30 40 DEEB C#CCN(Cc1cn2cccc(C(=O)OC)c2n1)Cc1ccco1 69441875 CKXNTAQXBLFXGN-UHFFFAOYSA-N 323.352 2.349 30 40 DEEB COc1cc(OC)c(OC)cc1/C=C1\C(=O)C2CCN1CC2 8469645 JFCKUVSJKUYGJK-MDWZMJQESA-N 303.358 2.348 30 40 DEEB N#Cc1cc(S(=O)(=O)NCc2cccc(N)c2)ccc1Cl 97147702 MXIMZGKIPFZGOZ-UHFFFAOYSA-N 321.789 2.272 30 40 DEEB CNC(=O)c1ccc(NC(=O)c2cc(C#N)cn2C)c(Cl)c1 95447387 NITZIJDAMLWNDH-UHFFFAOYSA-N 316.748 2.162 30 40 DEEB CCNc1ccc(C#N)cc1NS(=O)(=O)c1cncc(F)c1 95412890 LIMMJYNSWLHJMV-UHFFFAOYSA-N 320.349 2.325 30 40 DEEB CN1CCN(c2ccc(NCc3cc(C#N)cs3)cn2)CC1 95430837 TWBIMESJCPXIJP-UHFFFAOYSA-N 313.430 2.379 30 40 DEEB C=C(Cl)C[S@](=O)Cc1nnnn1-c1c(C)cccc1C 83954571 WXKMTUXDTRIBBM-HXUWFJFHSA-N 310.810 2.280 30 40 DEEB N#Cc1cnc(N[C@@H]2CCN(C3CCOCC3)C2)c(Cl)c1 1889057299 NKOZCLASSHGOAT-GFCCVEGCSA-N 306.797 2.272 30 40 DEEB N#Cc1cnc(N[C@H]2CCN(C3CCOCC3)C2)c(Cl)c1 1889057300 NKOZCLASSHGOAT-LBPRGKRZSA-N 306.797 2.272 30 40 DEEB O=C(O)COc1ccccc1/C=N/Nc1cncc(Cl)n1 40501186 UAQNJHAIFDCGIV-FZSIALSZSA-N 306.709 2.039 30 40 DEEB NC1=C([N+](=O)[O-])[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)O1 481893 LJEABRNOCLBOFA-GFCCVEGCSA-N 304.277 2.351 30 40 DEEB Cc1ccc(O)c(CNC2CCN(c3ccc(C#N)cn3)CC2)n1 103345141 RFEGYUJDWUQOSX-UHFFFAOYSA-N 323.400 2.121 30 40 DEEB N#Cc1ccc(CNC(=O)NCc2cn3ccccc3n2)cc1 48015708 VAQCUMVRQCRIMC-UHFFFAOYSA-N 305.341 2.205 30 40 DEEB C[C@H](NCC(=O)Nc1cc(Cl)ccc1C#N)[C@@H]1CCCO1 97111636 KXDAWXQWQSCSAI-HZMBPMFUSA-N 307.781 2.307 30 40 DEEB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(C#N)ccn1 72203335 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CN1CCC[C@@H](N2CCN(c3c(Cl)cccc3C#N)CC2)C1 96429514 DPCYDSBUOVBDRL-OAHLLOKOSA-N 318.852 2.428 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N(C)C[C@@H](C)C#N 45802356 BDLIRIGIPUFAIS-NWDGAFQWSA-N 323.356 2.006 30 40 DEEB CCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2F)S1 5870218 CRIMWSSTZSEVSS-NSHDSACASA-N 309.366 2.152 30 40 DEEB NC(=N\N=C/Cc1ccccc1)/C(N)=N/N=C\Cc1ccccc1 17310937 YBFLKSOQBKUPQR-JZTLMNBPSA-N 320.400 2.158 30 40 DEEB C#CCOc1ccc(CN2C[C@@H]3CCCN3C[C@@H]2C)cc1OC 19575744 HVVRVTPSJPCGEC-RDJZCZTQSA-N 314.429 2.376 30 40 DEEB C/N=C(\NCc1cc(C)c(F)c(C)c1)NCc1cnn(C)c1 97021900 IBOKVQUGLIGXTD-UHFFFAOYSA-N 303.385 2.041 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 3219237 PQDCNTNYPJEYED-UHFFFAOYSA-N 305.293 2.225 30 40 DEEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC 197316851 HIMIUERJODDCJR-CXUHLZMHSA-N 302.290 2.453 30 40 DEEB COC[C@@](C)(C#N)NC(=O)c1ccccc1OC(F)(F)F 97033586 OZOIBSYDYHYMKH-GFCCVEGCSA-N 302.252 2.244 30 40 DEEB Cc1nc(OCC(=O)N[C@@](C)(C#N)C2CC2)c2ccccc2n1 6553710 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CC(C)(C)OC(=O)[C@@H](COS(C)(=O)=O)c1ccccc1 309889036 LXQKAPJABSDIDP-LBPRGKRZSA-N 300.376 2.088 30 40 DEEB N#Cc1ccccc1OCCN1CCO[C@@H](c2nccs2)C1 97200047 ILVODVAMKYGDAN-OAHLLOKOSA-N 315.398 2.467 30 40 DEEB C#CC[C@@H](CC)NC(=O)N1CCN(CC(F)(F)F)[C@H](C)C1 96485885 RHCOCVINAQPCHS-VXGBXAGGSA-N 305.344 2.066 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](OCC)[C@]3(C)C[C@H]12 253380263 UIFSGDQXHQSWGC-BBNCWXLMSA-N 310.390 2.238 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)Nc1cccc(-c2ncn(C)n2)c1 161649536 GZTQLQAXEGMHMC-GFCCVEGCSA-N 312.377 2.496 30 40 DEEB N#Cc1cccc(NC(=O)NCc2cccnc2-n2ccnc2)c1 40540088 MSRHAXHISFESOK-UHFFFAOYSA-N 318.340 2.461 30 40 DEEB N#Cc1ccccc1/C=C/C(=O)N1CCN(c2nccs2)CC1 11188100 RTROEMVEFANFCV-AATRIKPKSA-N 324.409 2.377 30 40 DEEB CS[C@@H](C)/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 48518467 NXHLQEYKWKDATJ-QMMMGPOBSA-N 318.376 2.133 30 40 DEEB Cc1cc(C=NO)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408857182 SKKXFJDRHFPXMN-UHFFFAOYSA-N 302.286 2.299 30 40 DEEB Cc1n[nH]c(C)c1[C@H]1COCCN1C(=O)c1sccc1C#N 95980293 YUDNWHCYRHUYNB-GFCCVEGCSA-N 316.386 2.173 30 40 DEEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 675082097 SHNGRCMCKMMUHQ-UHFFFAOYSA-N 308.158 2.231 30 40 DEEB CCOc1cccc2c1OCC(C(=O)N(C)C[C@@H](C)C#N)=C2 58313127 ONSAMUOZDYRIPJ-LBPRGKRZSA-N 300.358 2.479 30 40 DEEB N#C[C@@H](c1ccc([N+](=O)[O-])cc1)c1nnnn1-c1ccccc1 59461405 GZJZIVJKJLFVCV-AWEZNQCLSA-N 306.285 2.226 30 40 DEEB CC[C@@H](C)/C(C)=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 4964492 GZUFRBNITNPUQW-JLDJTVBFSA-N 314.367 2.076 30 40 DEEB CCC(CC)S(=O)(=O)/N=C(\O)CCc1c(C)nn(C)c1C 73837907 SWTAUFYVAXVBBO-UHFFFAOYSA-N 315.439 2.444 30 40 DEEB CCNC(=NCCc1ccn(-c2ccc(F)cc2)n1)NCC 97212638 GIUYGVGLENKECJ-UHFFFAOYSA-N 303.385 2.129 30 40 DEEB C[C@H](NC(=O)N(C)C[C@H]1CCC[C@H]1O)c1cccc(C#N)c1 242191397 XFFANPDHBCAZFH-APHBMKBZSA-N 301.390 2.422 30 40 DEEB O=C(O)c1ccccc1C/C(O)=N/c1nc(-c2cccnc2)n[nH]1 71285124 NRNVPEKCBPYYNV-UHFFFAOYSA-N 323.312 2.396 30 40 DEEB CCc1cc(SCC(N)=O)n2c(nc3ccccc32)c1C#N 3527942 KHKOKJWGNJAYOY-UHFFFAOYSA-N 310.382 2.499 30 40 DEEB C=CCn1c(CC(=O)Nc2ccccc2OC)n[nH]c1=S 4739114 YXNLWCKAENBJGX-UHFFFAOYSA-N 304.375 2.316 30 40 DEEB CCNc1ccc(C#N)cc1NS(=O)(=O)c1cnn(CC)c1 89977551 BGZORNWAIZUVPJ-UHFFFAOYSA-N 319.390 2.007 30 40 DEEB C=CC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)C=C 77300789 RGXROBWGGVLRHX-OAGGEKHMSA-N 315.369 2.316 30 40 DEEB in-vitro C[C@@H](C(=O)N(CCC#N)C[C@@H]1CCOC1)N1CCCCCC1 88428021 PQMVJWVYDDNWOP-HOTGVXAUSA-N 307.438 2.030 30 40 DEEB CCCN1CCC(N2CCN(Cc3ccc(C#N)o3)CC2)CC1 96490039 CGPQGHQNPJUMLR-UHFFFAOYSA-N 316.449 2.143 30 40 DEEB C=CCNC(=O)[C@H]1C=CCN1C(=O)Nc1ccccc1Cl 12146004 ZYQVHDYYPCAGGW-CYBMUJFWSA-N 305.765 2.415 30 40 DEEB N/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccnc1Cl 4286749 PIKMIRCKHCGMPT-UHFFFAOYSA-N 311.128 2.261 30 40 DEEB N#Cc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 3295420 CYRSECFSAFFOFA-UHFFFAOYSA-N 303.299 2.267 30 40 DEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cc(C)oc1C)CCO2 107467872 XEHQWVBATZLNSR-OAGGEKHMSA-N 305.374 2.471 30 40 DEEB Nc1ccc(S(=O)(=O)N/N=C\c2ccccc2Cl)cc1 8581572 ACQHBJZFWLFDNS-SXGWCWSVSA-N 309.778 2.235 30 40 DEEB CN(Cc1cccc(C#N)c1)Cn1ncc2ccccc2c1=O 25478389 AMCOXRASFMAETK-UHFFFAOYSA-N 304.353 2.358 30 40 DEEB CC1CCC2(CC1)NC(=O)N(/N=C/c1ccc([N+](=O)[O-])o1)C2=O 3406374 KYWCDPVLKRQDQV-OVCLIPMQSA-N 320.305 2.022 30 40 DEEB CCC[C@@H]1CN(c2ccc(C)c(C#N)n2)CCN1CCOC 302593501 APSWJWLWKBFDRD-OAHLLOKOSA-N 302.422 2.199 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1cccc(F)c1 6642783 AQHSJMZSAGSZDX-OZSKJFCKSA-N 318.348 2.437 30 40 DEEB N#Cc1c(F)cccc1N1CCC[C@H]1CN1CCC[C@@H]1CO 72313864 NVZQWRFWUMFZLV-UONOGXRCSA-N 303.381 2.123 30 40 DEEB CCCN1C(=O)/C(=C/c2ccccc2OCC#N)NC1=S 409080916 OHBSZTPQUGHVJL-BENRWUELSA-N 301.371 2.057 30 40 DEEB CCN(CC)S(=O)(=O)/N=C(\O)CCc1ccc(OC)cc1 78984804 NHWFTBRCGKCDSP-UHFFFAOYSA-N 314.407 2.171 30 40 DEEB N#Cc1cccc(C(=O)N(CCC(N)=O)Cc2ccccc2)c1 53336466 LXBMYJOBIXLSGM-UHFFFAOYSA-N 307.353 2.076 30 40 DEEB CC(=O)ON(Cc1ccc(C(=N)N)cc1)C(=O)OC(C)(C)C 169800635 GIWWXPPYNWXGFO-UHFFFAOYSA-N 307.350 2.186 30 40 DEEB N#Cc1cccc(CNCc2ccc(N3CCOCC3)nc2)c1 30636547 OEZIWLLACWQZSP-UHFFFAOYSA-N 308.385 2.080 30 40 DEEB Cc1cc(C(F)F)nc(S[C@H]2C/C(=N/O)[C@@H]3OC[C@H]2O3)n1 6659524 DBUSUIHIHGPIMQ-CDOUWMQWSA-N 317.317 2.159 30 40 DEEB N#Cc1cnc(N2CCC[C@H](NC(=O)C3CC3)C2)c(Cl)c1 1058097145 LMQRWVLWFKGAOG-LBPRGKRZSA-N 304.781 2.102 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 100301416 AVKFOVRIWNSBHF-QKOYKTCQSA-N 306.365 2.382 30 40 DEEB C/N=C(/NCCCOCc1ccco1)NCc1c(C)noc1C 95397714 YBMHEEQGEFVVML-UHFFFAOYSA-N 320.393 2.156 30 40 DEEB C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)N(C)C)c1 72297051 BXPGQATXTIIWJC-UHFFFAOYSA-N 304.371 2.074 30 40 DEEB COc1ccc([C@H]2NC(=O)NC=C2C(=O)C(F)(F)F)cc1 95944242 AGWQNRGLRCCEFO-SNVBAGLBSA-N 300.236 2.064 30 40 DEEB COc1cc(N2Cc3cc(C#N)ccc3[C@@H]2c2cnco2)ncn1 96086959 ZPNLGGAOJXJDJF-QGZVFWFLSA-N 319.324 2.454 30 40 DEEB N#Cc1c(Cl)nsc1NCCCCN1CCOCC1 48560889 NDJNSBIIUZXHCD-UHFFFAOYSA-N 300.815 2.192 30 40 DEEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nccnc2Cl)cc1 1249867 CDONVRDNYDZUJP-NSHDSACASA-N 307.762 2.477 30 40 DEEB CN(Cc1ccc(C#N)cc1)C1=NS(=O)(=O)c2ccccc21 31661413 JVBQKEQSGQMPCQ-UHFFFAOYSA-N 311.366 2.139 30 40 DEEB N#Cc1ccc(C(=O)NCCOc2ccc3c(c2)OCO3)cc1 57841880 IWXCTZXYMPAAPU-UHFFFAOYSA-N 310.309 2.096 30 40 DEEB CC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1 20230921 JONMYJMHWAFKQI-UHFFFAOYSA-N 317.429 2.334 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(c2)OCCO3)nc1 4739224 MFXHLERXDKVKSG-LZYBPNLTSA-N 300.274 2.207 30 40 DEEB CC/N=C(/N)N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1 97021793 AFYWPPWOWIWXHG-LBPRGKRZSA-N 301.312 2.413 30 40 DEEB C=CC/N=C(/NCc1nnc2n1CCC2)N[C@@H](C)c1ccccc1 72271861 HNTMONAOHYRCCC-AWEZNQCLSA-N 324.432 2.207 30 40 DEEB COc1ccc(/C=C\C(=O)C(C)(CN(C)C)CN(C)C)cc1 31792880 FEALWMXWIXJUGQ-XFXZXTDPSA-N 304.434 2.407 30 40 DEEB CCc1nnc(S)n1/N=C/c1ccc(Br)o1 41223716 PVBSBEOZADJQAC-VZUCSPMQSA-N 301.169 2.367 30 40 DEEB C=CCCO[C@@H](C)C(=O)N1CCN(Cc2cccc(O)c2)CC1 96415617 BJFUKRIRBZBUNA-HNNXBMFYSA-N 318.417 2.018 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)C1CCOCC1)C2 96056943 NNZXCWRZSBMUKM-WMZOPIPTSA-N 323.433 2.013 30 40 DEEB Cc1nnc(S(=O)(=O)CCCC#N)n1[C@H]1CCC[C@@H](C)C1 97097898 NJKOKYDGXNOYCH-YPMHNXCESA-N 310.423 2.415 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@@H]1C[C@H]1C 65474555 JXXGAHVPXHDUOR-NVXWUHKLSA-N 312.413 2.119 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]2C)cc1 17991315 ZIGVRTQQZFHRGW-ISOHDOPZSA-N 323.418 2.489 30 40 DEEB CCOC(=O)[C@@H](C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13143791 UGCIJWMHXLSZSU-DAPVSWSBSA-N 324.293 2.490 30 40 DEEB N#Cc1c(CN2CCC(NC(=O)C3CC3)CC2)cn2ccccc12 58415850 AEPMBDJJLZBAFC-UHFFFAOYSA-N 322.412 2.302 30 40 DEEB CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O 4013694 PPCBWAFGURGXMT-RVDMUPIBSA-N 307.400 2.344 30 40 DEEB N#C[C@@H]1[C@@H](C#N)N2CCCN2[C@@H]1c1ccc(Br)cc1 19172023 MHPZYQNZVBZTQQ-MGPQQGTHSA-N 317.190 2.458 30 40 DEEB COc1ccc(C(C)(C)C(=O)/N=C2/NCCS2)cc1OC 95965088 YLNXOVNIVHIAFC-UHFFFAOYSA-N 308.403 2.200 30 40 DEEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccn2)cc1 3523491 MAMXVGKQGRPEOS-UHFFFAOYSA-N 323.352 2.494 30 40 DEEB CCCCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258622 TVHMHFMKDKXJFJ-AWEZNQCLSA-N 303.362 2.120 30 40 DEEB N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1 57384946 JGFSNDFJYPCFNV-UHFFFAOYSA-N 312.417 2.200 30 40 DEEB Cc1nc(C/C(N)=N/OCc2ccc([N+](=O)[O-])cc2)cs1 63456913 PYLIYFMEWCMUBH-UHFFFAOYSA-N 306.347 2.391 30 40 DEEB CN(C)c1cccc(OC[C@H](O)COc2ccc(C#N)cc2)c1 95974911 BANSPVJFGVMOIA-MRXNPFEDSA-N 312.369 2.443 30 40 DEEB COc1ccccc1N1CCC[C@H](Nc2nccnc2C#N)C1 96409554 NGPALNVSYIVLFE-ZDUSSCGKSA-N 309.373 2.438 30 40 DEEB C=CCOC[C@H]1CN(CCc2ccccc2)Cc2nnn(C)c21 2055750778 XJMCQYGAWXOHJZ-MRXNPFEDSA-N 312.417 2.160 30 40 DEEB O=[N+]([O-])c1cccc(S(=O)(=O)OCCOc2ccccc2)c1 1601726 AIACLATWRNCCIY-UHFFFAOYSA-N 323.326 2.379 30 40 DEEB N#Cc1ccccc1CS(=O)(=O)/N=C(\O)CC[C@H]1CCCO1 48507287 LVNLHCYLZKIRGV-CQSZACIVSA-N 322.386 2.304 30 40 DEEB C=C(Cl)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13237480 QWJCIGZSSKWEAU-ZDUSSCGKSA-N 321.764 2.215 30 40 DEEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135846 ZMNUDEJGDYBHEB-IMTBSYHQSA-N 319.180 2.145 30 40 DEEB C[C@H](Oc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1)C(=O)O 14179387 SVBNFYVODXLQMC-AEBAWRHJSA-N 300.314 2.168 30 40 DEEB C[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCCC1 67487942 GNRKHOBHYHTTPU-LBPRGKRZSA-N 300.362 2.081 30 40 DEEB Cc1cc(CNc2ccc(C#N)nc2)ccc1S(C)(=O)=O 133073829 MXALAWIKMQYIQQ-UHFFFAOYSA-N 301.371 2.277 30 40 DEEB COc1ccc(/C=C/C(=O)N(CCC#N)CCC#N)c(OC)c1 47339202 GQCXHVNMEFTMKU-SOFGYWHQSA-N 313.357 2.373 30 40 DEEB CC/N=C(\NCc1ccc(C)c(F)c1)NCc1noc(C)n1 83151185 FFBMXGHPCWLKQM-UHFFFAOYSA-N 305.357 2.081 30 40 DEEB Cc1cccc(S(=O)(=O)N(C)c2ccc(O)cc2)c1C#N 194208866 RCGPBGHWXWGGHW-UHFFFAOYSA-N 302.355 2.397 30 40 DEEB C[C@H](ONC(=O)c1cccs1)C(=O)Nc1cccc(C#N)c1 69775610 OGRBRHHTFHEQAD-JTQLQIEISA-N 315.354 2.308 30 40 DEEB CC[C@@H](C)n1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 788949 FUCMLPGJXXHEMO-LLVKDONJSA-N 307.357 2.280 30 40 DEEB CCOc1cc(C#N)c(NC(=O)c2ccnn2C)cc1OCC 1075571 FLXSBWWBHUNJLQ-UHFFFAOYSA-N 314.345 2.341 30 40 DEEB COc1ccc(OC(F)F)c(CN=C(N(C)C)N(C)C)c1 95964958 SJVTWLWGFADTQQ-UHFFFAOYSA-N 301.337 2.276 30 40 DEEB COc1ccc(C(N)=O)c(OCc2ccc(C#N)cc2F)c1 29904501 GMYQEHJUAOEITG-UHFFFAOYSA-N 300.289 2.384 30 40 DEEB COC(=O)c1cc(Oc2ccc(C#N)cn2)cc(C(=O)OC)c1 14211956 IGFXQDPAJGNUGC-UHFFFAOYSA-N 312.281 2.319 30 40 DEEB COCCN/C(=N\C1CC1)NCc1ccc(N2CCCC2)cc1 71804057 XLMGBNLGHGAEIS-UHFFFAOYSA-N 316.449 2.131 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N(C)C)cn1 68806935 SVGFHSAOBRBLQM-LBPRGKRZSA-N 310.357 2.425 30 40 DEEB C[C@H](c1ccsc1)N1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 97142221 RSKZFJOZKSCDBC-GFCCVEGCSA-N 314.414 2.467 30 40 DEEB N=C(N)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1 408766518 COKGTWABLUYXFB-DJKKODMXSA-N 316.748 2.376 30 40 DEEB N#Cc1ccc2c(c1)N(C(=O)CC1CC(F)(F)C1)CC(=O)N2 591008774 RNSFLSSUNGXZSQ-UHFFFAOYSA-N 305.284 2.279 30 40 DEEB N#C[C@@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1ccco1 14163286 DPBUZILXYOGPNR-AAEUAGOBSA-N 320.308 2.395 30 40 DEEB C/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCC(C)C 18098747 WBIHXIZTRSKEHF-JLHYYAGUSA-N 300.336 2.375 30 40 DEEB Cc1cnc(N(C)[C@@H]2CCCN(c3ncccc3C#N)C2)nc1 1889083332 XDKXDMHBNLGSJM-OAHLLOKOSA-N 308.389 2.157 30 40 DEEB CN(C)Cc1cncc2c1CCN(C(=O)C1(C#N)CCCC1)C2 1565551946 XQADEYHQROGDCQ-UHFFFAOYSA-N 312.417 2.112 30 40 DEEB N#Cc1cccc(/C=C/C(=O)N2CCN(c3nccs3)CC2)c1 32925517 ZEMLRONDFSVCFT-SNAWJCMRSA-N 324.409 2.377 30 40 DEEB CCc1n[nH]c(NC(=O)c2ccc(C#N)cn2)c1Br 78998314 AGVKADVPTNGNMJ-UHFFFAOYSA-N 320.150 2.254 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C(\C)c2cccnc2)cc1 6675285 ZNACFFGQSBRTKE-SFQUDFHCSA-N 319.386 2.183 30 40 DEEB CN1C(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2C1=O 24721990 AXUCBXRQTWAFFN-UHFFFAOYSA-N 320.304 2.141 30 40 DEEB O=C1CSC(=S)N1/N=C/c1ccc(N2CCCC2)cc1 9234334 KVORTYUZRHVOIP-OQLLNIDSSA-N 305.428 2.481 30 40 DEEB C[C@H](CC#N)N(C)CCCOc1cccc(S(C)(=O)=O)c1 57909547 LEQPKEZOULVXRO-CYBMUJFWSA-N 310.419 2.093 30 40 DEEB N#CCc1ccc(NC(=O)CCNC(=O)Cc2ccccc2)cc1 12784571 MTDNMPOWFMEMSX-UHFFFAOYSA-N 321.380 2.440 30 40 DEEB C[C@H](Cc1nc2ccccc2s1)NS(=O)(=O)CCCC#N 84641026 YICUOLHKRYIULF-LLVKDONJSA-N 323.443 2.450 30 40 DEEB CNC(=O)[C@H]1CN(Cc2ccccc2C#N)c2ccccc2O1 7254971 IXSNMUPLHMEKRW-QGZVFWFLSA-N 307.353 2.072 30 40 DEEB N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1F 69352175 WOIHOVLIUYHIRO-UHFFFAOYSA-N 300.330 2.279 30 40 DEEB COCCN1[C@@H](C)CN(c2ccc([N+](=O)[O-])c(C#N)c2)C[C@H]1C 97145268 RVWYQFLEJFSFIW-BETUJISGSA-N 318.377 2.012 30 40 DEEB C#CCN(C)Cc1nc(C2(O)CCN(C3CCC3)CC2)cs1 225469458 DALNKHUJHXLZBR-UHFFFAOYSA-N 319.474 2.044 30 40 DEEB biogenic,in-vitro Cc1c(Cl)cc(F)c(N/C(O)=N/CCOCCO)c1F 330031648 BWVYYLIOXCSWPA-UHFFFAOYSA-N 308.712 2.261 30 40 DEEB C=CCN1CCC2(CCN(C(=O)c3ccc(C)o3)CC2)C1=O 96046831 DPOWCLINEFIODL-UHFFFAOYSA-N 302.374 2.229 30 40 DEEB C=CCNC(=O)NC(=O)CN[C@H](C)c1ccc(F)c(Cl)c1 95984589 VNAJIZDYMFCAAK-SECBINFHSA-N 313.760 2.142 30 40 DEEB COC(C)(C)C#C/C=C/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2051703 HRRVJCZMTJPLFC-VZUCSPMQSA-N 309.343 2.311 30 40 DEEB C/C(=N\O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1 100942355 DJWPSAWJPUZTIV-RQZCQDPDSA-N 304.302 2.017 30 40 DEEB NC(=S)N/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1 6453347 UZWSRVCJLRCLDP-GIDUJCDVSA-N 308.294 2.161 30 40 DEEB C[C@@H]1C[C@@H]1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 106819366 ZRUPTESCJIVFII-UHOFOFEASA-N 301.365 2.191 30 40 DEEB N#Cc1ccc(OCCN2CCO[C@H](c3nccs3)C2)cc1 97203668 VBMYXRWFBUWFRW-HNNXBMFYSA-N 315.398 2.467 30 40 DEEB CCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)c(OC)c1 9287620 BRKSUHKJPNEXNW-UHFFFAOYSA-N 323.356 2.430 30 40 DEEB C=C(Br)CNC(=O)[C@H](C)Oc1ccc(C#N)cc1 49298853 QWZSXVXTHQPITK-JTQLQIEISA-N 309.163 2.350 30 40 DEEB O/C(CCn1c(S)nnc1-c1cccs1)=N\c1ncn[nH]1 23141772 BPWWQAFSQFMKRF-UHFFFAOYSA-N 321.391 2.092 30 40 DEEB COC(=O)c1ccccc1/N=C\c1ccc(OCC(N)=O)cc1 408904031 CPTNZUQNEWIOJT-GRSHGNNSSA-N 312.325 2.088 30 40 DEEB CCN(C[C@H](C)C#N)[C@H](C(N)=O)c1ccc(Br)cc1 96486724 XAIQEEVOQXVAEL-MFKMUULPSA-N 324.222 2.457 30 40 DEEB Cn1cc([C@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2ccc(F)cc2)cn1 71859267 NUOIWPJHSAFGIR-OLZOCXBDSA-N 323.349 2.008 30 40 DEEB N#C[C@@H](C(=O)c1cnn(-c2ccccc2)n1)c1ccc(F)cn1 78984856 VGEBWOPNZHMOJI-CYBMUJFWSA-N 307.288 2.291 30 40 DEEB C=CCn1cnc2c(nnn2-c2ccc(C)c(Cl)c2)c1=O 4341870 GPXYLTXGBMAKRD-UHFFFAOYSA-N 301.737 2.125 30 40 DEEB C=CCN(CC=C)C[C@@H](O)COc1ccc(C(C)=O)cc1OC 40459251 KTTRPKPWYIXUJT-MRXNPFEDSA-N 319.401 2.312 30 40 DEEB COc1ccc([C@H](O)CNC(=O)Nc2ccc(C#N)cc2)cc1 32912681 LNJUTBMGGPFMMV-MRXNPFEDSA-N 311.341 2.422 30 40 DEEB CN(C)CCC(=O)C(=Cc1cccs1)C(=O)CCN(C)C 1585819 OOJWRVFYQRGXTH-UHFFFAOYSA-N 308.447 2.173 30 40 DEEB Cc1ncc2c(n1)CCN(Cc1cn3ccccc3c1C#N)C2 44937785 KEFZHNMQFYEZBO-UHFFFAOYSA-N 303.369 2.468 30 40 DEEB CC(C)(C)c1ccc(C(=O)NCC(=O)N[C@H](C#N)C2CC2)cc1 97378183 SVDQQDVGOSFFCA-OAHLLOKOSA-N 313.401 2.132 30 40 DEEB COCC(=O)Nc1cccc(CNC(=O)c2cccc(C#N)c2)c1 29262359 NVYRBQPYZBBAGE-UHFFFAOYSA-N 323.352 2.073 30 40 DEEB COc1ccc(CCNC(=O)COc2ccccc2C#N)cc1 3445444 WZBNBORTVYQRBF-UHFFFAOYSA-N 310.353 2.305 30 40 DEEB Cc1cccc([C@@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)c1 71892377 FZSYPFCQCXYBDT-UONOGXRCSA-N 319.386 2.177 30 40 DEEB COc1ccc(/C(=N/NC(N)=S)c2ccc(C)cc2)c(O)c1 38175428 XEUFEVLFPKEDLW-OBGWFSINSA-N 315.398 2.295 30 40 DEEB Cc1cc(C)n(CC(=O)N[C@@H](C)c2ccccc2)c(=O)c1C#N 409412141 RZSPQODSLKTFBJ-AWEZNQCLSA-N 309.369 2.214 30 40 DEEB C=C(Cl)CS(=O)(=O)CCC(=O)Nc1ccc(F)cc1 69744850 VSOJFZLFSCUNQF-UHFFFAOYSA-N 305.758 2.322 30 40 DEEB C[C@](O)(CNC(=O)NCC#Cc1ccccc1)c1cccs1 96417620 SBMRBDCFIYIKJX-KRWDZBQOSA-N 314.410 2.307 30 40 DEEB CS(=O)(=O)O[C@H](Cn1cccn1)c1ccc(Cl)cc1 96345763 WKPYGPBICNVMHU-GFCCVEGCSA-N 300.767 2.254 30 40 DEEB N#C[C@]1(CO)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 242687266 UCXCVOVWRAUQCM-ZACQAIPSSA-N 313.378 2.129 30 40 DEEB CO[C@H]1CC[C@H](Sc2cccc[n+]2CC(C)=O)C[C@H]1OC 5707484 OYUUMPVEZXSEBN-SOUVJXGZSA-N 310.439 2.238 30 40 DEEB C=C1[C@H]2CC3=C(C)C(=O)O[C@@]3(O)C[C@@]2(C)CC[C@H]1OC(C)=O 13320727 GYTSMBNRXNOQKU-WNOSKKOXSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro O=C1N[C@H]2CCCC[C@@H]2N/C1=C\C(=O)c1ccc(Cl)cc1 4548610 ADZVPYLQAPRLNN-GOPMFQSKSA-N 304.777 2.437 30 40 DEEB O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)c2ccccc2)=C1O 5819161 DKMFOJFGCHJTRA-AWEZNQCLSA-N 324.292 2.461 30 40 DEEB Cc1sc(NC(=O)Cn2c(C)csc2=O)c(C#N)c1C 44869735 SLJXOTIIFLWTLE-UHFFFAOYSA-N 307.400 2.407 30 40 DEEB C[C@H](Sc1ncc(C#N)c(N)n1)c1nc2ccccc2c(=O)[nH]1 12557864 LJGCRGBFGLFQPP-QMMMGPOBSA-N 324.369 2.020 30 40 DEEB N#Cc1ccc(N2CCC(C(=O)Nc3ccccn3)CC2)nc1 12542157 ZVICZTGVWMFEDJ-UHFFFAOYSA-N 307.357 2.203 30 40 DEEB C[C@@H]1C[C@@H]1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 29048308 ZRUPTESCJIVFII-KCXAZCMYSA-N 301.365 2.191 30 40 DEEB Cc1nc(C(=O)NCCCC#N)nn1-c1ccc(Cl)cc1 96009688 IJBUDNSWYWKIFZ-UHFFFAOYSA-N 303.753 2.263 30 40 DEEB C#CCN(Cc1ccco1)Cn1nc(N(C)C)sc1=S 66448686 PEHLSRJDQRUHJJ-UHFFFAOYSA-N 308.432 2.426 30 40 DEEB C=C(C)CN(C)C(=O)N[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 95995152 RCCKEJFSBNJYOV-GDBMZVCRSA-N 319.380 2.315 30 40 DEEB CC(C)(C)OC(=O)NCCC(=O)N(CCC#N)Cc1ccco1 69487454 VSAYBHMMDHVEAI-UHFFFAOYSA-N 321.377 2.437 30 40 DEEB Cc1noc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1C 76059435 ZLKIPYCGYAVWFG-UHFFFAOYSA-N 314.345 2.040 30 40 DEEB N#Cc1ccc(F)cc1COc1c(CO)cc(F)cc1CO 97376253 GKDKBBXLMFCELB-UHFFFAOYSA-N 305.280 2.400 30 40 DEEB N#Cc1nccnc1NCCc1csc(N2CCCC2)n1 78340430 QCQITRLNIUOKHU-UHFFFAOYSA-N 300.391 2.060 30 40 DEEB C#CC[C@H](CC)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1 195546935 RHCOCVINAQPCHS-RYUDHWBXSA-N 305.344 2.066 30 40 DEEB COc1cccc(-c2noc([C@H](C)NC(=O)C(C)(C)C#N)n2)c1 96432740 MJFGUOQJJBSXCA-JTQLQIEISA-N 314.345 2.472 30 40 DEEB N#Cc1ccc(C(=O)N(CCc2ccccc2)[C@H]2CCOC2)nc1 96460273 BWNVZRGBYZTEOI-KRWDZBQOSA-N 321.380 2.427 30 40 DEEB C=CCN1CCOC[C@@]2(C1)CN(CC1CCCCC1)CCO2 2055816088 WKSKCXSWGUJXKP-GOSISDBHSA-N 308.466 2.156 30 40 DEEB N#Cc1ccc(CN2CCN(C(=O)c3ccnc(F)c3)CC2)cc1 58004929 DEMCBJVNUDLOEW-UHFFFAOYSA-N 324.359 2.050 30 40 DEEB CC1CCN(C(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)CC1 3330829 WQYWOKGVQHGOBK-MHWRWJLKSA-N 305.334 2.204 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3nccs3)C2)nc1 48367074 KYBSSKSLTPOZCU-GFCCVEGCSA-N 313.386 2.265 30 40 DEEB C[C@](C#N)(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CC1 83862111 DMZHUDKGWGKFDP-MRXNPFEDSA-N 320.776 2.462 30 40 DEEB C#CCN(CC#C)C(=O)c1cc(C)n(-c2ccc(F)cc2F)n1 95433895 CHCGDEHBIUJUSK-UHFFFAOYSA-N 313.307 2.168 30 40 DEEB C=C(C)CN(CC)C(=O)c1cc(C2CC2)nc2c1c(=O)[nH]n2C 69527570 DSBWQTAHMJLDJS-UHFFFAOYSA-N 314.389 2.177 30 40 DEEB COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1OC 18222891 ISZGXSVHELKOIV-UHFFFAOYSA-N 324.384 2.208 30 40 DEEB COc1ccc(-c2noc(Cn3ccc(C)c(C#N)c3=O)n2)cc1 97114939 PSMKIPORCCECCF-UHFFFAOYSA-N 322.324 2.135 30 40 DEEB N#Cc1cccnc1N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CO 95971000 WDVGZNPCJBTETF-ZWKOTPCHSA-N 322.412 2.248 30 40 DEEB COc1cccc([C@H]2C3=C(OC(N)=C2[N+](=O)[O-])C(=O)CCC3)c1 36656465 FQBYWYIFDOKIEI-ZDUSSCGKSA-N 316.313 2.221 30 40 DEEB COc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)cc1C(N)=O 225960659 RGXQHUVOPRXIOD-SFHVURJKSA-N 323.352 2.214 30 40 DEEB N#Cc1c(Cn2c(-c3cccnc3)noc2=O)cn2ccccc12 96402635 CPRJWLOGVMSAGZ-UHFFFAOYSA-N 317.308 2.071 30 40 DEEB Cc1ccc(-n2nc(C)cc2NC(=O)c2sccc2C#N)nn1 80429704 ZRIXJNNNGBFTDN-UHFFFAOYSA-N 324.369 2.465 30 40 DEEB O=C(CN/N=C/c1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 5750101 ABMKYPUKNUJGRI-RQZCQDPDSA-N 316.292 2.296 30 40 DEEB COc1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1[N+](=O)[O-] 5514471 BOXJKHUUJSMUDY-IDUWFGFVSA-N 313.273 2.337 30 40 DEEB O=[N+]([O-])[C@H]1C[C@@H]1/C(O)=N/c1nc(-c2ccc(Cl)cc2)n[nH]1 95349722 UMACOWNUVRRBOQ-IUCAKERBSA-N 307.697 2.378 30 40 DEEB N#Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 3533996 NVWGFZQOMWAHEV-UHFFFAOYSA-N 319.364 2.156 30 40 DEEB C#CCN(CC#C)Cc1nnc(C(=O)Nc2ccc(C)cc2)s1 96002295 XTRAUMCEZOVZTM-UHFFFAOYSA-N 324.409 2.167 30 40 DEEB C=CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 14877630 DFWTYFUBPXQZEZ-CQSZACIVSA-N 318.398 2.217 30 40 DEEB N#Cc1cnc(SCc2ccc(-n3cccn3)cc2)nc1N 8528396 UJVIJLVLHHCKLC-UHFFFAOYSA-N 308.370 2.408 30 40 DEEB CCS[C@@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C 62716263 LIJJXUINEAIESQ-MRXNPFEDSA-N 319.382 2.192 30 40 DEEB Cc1ccc(=O)n(Cc2ccc(C#N)cc2Br)n1 97232478 FGWHGWJQVSXUPL-UHFFFAOYSA-N 304.147 2.234 30 40 DEEB CC1(C)CN=C(N2CCN(Cc3ccc(C#N)o3)CC2)S1 92032133 PVFNVCFUKZOILJ-UHFFFAOYSA-N 304.419 2.150 30 40 DEEB C[C@@H]1CN(c2ncccc2C#N)CCN1C[C@H](O)c1ccccc1 69738073 WEMQJGAIDRVGOJ-QAPCUYQASA-N 322.412 2.197 30 40 DEEB CC1(C)OB(c2cnccc2C(=O)NC2CCCC2)OC1(C)C 206103135 IVTFBFCODQCCFC-UHFFFAOYSA-N 316.210 2.053 30 40 DEEB CC(C)CN(CCC#N)C[C@H](O)COc1cccc([N+](=O)[O-])c1 26711775 NRTDQJBSEOISPW-HNNXBMFYSA-N 321.377 2.206 30 40 DEEB CCc1nc(C)ncc1C(=O)O[C@H](C)C#CCN(CC)CC 95429447 HZKCTHRCLKGNDV-CYBMUJFWSA-N 303.406 2.238 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(c1ccc(C)nn1)C2 107711663 ZLWBKKSKEFSFIQ-WBVHZDCISA-N 303.406 2.363 30 40 DEEB C#CCNC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 14188265 RIQZYIQVMCNKNQ-UHFFFAOYSA-N 320.392 2.441 30 40 DEEB Cc1nn(CC(=O)c2ccc3c(c2)CCC3)c(=O)c(C#N)c1C 7384953 BZEGEXJDDMIGCP-UHFFFAOYSA-N 307.353 2.103 30 40 DEEB COc1cc(F)c(NCC(=O)N[C@](C)(C#N)C(C)C)cc1OC 69654364 LZTMEIRUWYYEQF-MRXNPFEDSA-N 323.368 2.309 30 40 DEEB CCCCOc1ccccc1/C=N/Nc1nc(=O)c(C)n[nH]1 8663632 TXUVZCSSZKYMDG-MHWRWJLKSA-N 301.350 2.098 30 40 DEEB C#CCOc1ccc(N(C)C(=O)c2nccn3ccnc23)cc1 73477022 VFEAAMXTFWBXLC-UHFFFAOYSA-N 306.325 2.018 30 40 DEEB N#CCNC(=O)[C@@H](c1ccc(Br)cc1)N1CCCC1 95965117 MHKLVWJVRVDCGD-CYBMUJFWSA-N 322.206 2.226 30 40 DEEB C#CCN1CCN(C[C@@H]2CO[C@H](c3ccc(Cl)cc3)O2)CC1 95992676 QDRYXSBMYYDPNT-SJORKVTESA-N 320.820 2.005 30 40 DEEB NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1 40286731 GVVVDODGAYWHGF-HNNXBMFYSA-N 308.341 2.004 30 40 DEEB CCc1nnc(N2CC[C@H](c3nc(C)no3)C2)c(C#N)c1CC 577635811 YCWGCSAQKVLVMW-NSHDSACASA-N 312.377 2.158 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O 4305431 UEYHCYAXVLPEAV-QEDIBCMASA-N 310.353 2.226 30 40 DEEB C=CCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)o2)C1=O 5848892 BFXZUIOAMYHGCV-ZRDIBKRKSA-N 320.370 2.339 30 40 DEEB N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C1c1ccc(Cl)c(Cl)c1 1573077 FKRWRZZGZMUCSG-HTQZYQBOSA-N 308.124 2.013 30 40 DEEB C[C@@H](C#N)CN(C)C(=O)NC[C@@H](c1ccco1)N1CCCC1 43167271 RPJMUJOPAYCNSF-KBPBESRZSA-N 304.394 2.218 30 40 DEEB C[C@H]1CN([C@H](C)C(=O)N(C)C2(C#N)CCCCC2)C[C@@H](C)O1 26461332 VDRQOSVOLXLPPT-QLFBSQMISA-N 307.438 2.169 30 40 DEEB Cn1ncc(/N=C/c2ccncc2)c1C(=O)NCc1ccco1 2798027 AUAGKTWZBMBLOL-GIJQJNRQSA-N 309.329 2.089 30 40 DEEB N#CCN(CC#N)C(=O)c1cccc(NC(=O)c2ccccc2)c1 4696238 HHKDXDFKXLUANJ-UHFFFAOYSA-N 318.336 2.428 30 40 DEEB CCN(Cc1ccc(C#N)cc1F)C(=O)c1ccc(C)[nH]c1=O 75122031 UYHTWZDHWZQMQS-UHFFFAOYSA-N 313.332 2.356 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nncn1-c1ccccc1C 17103840 GGCARQMBUJYRIY-GFCCVEGCSA-N 302.403 2.359 30 40 DEEB CCOc1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2C)cc1 18169779 AVHYRQUXPPPFMH-PHIZWAGYSA-N 308.359 2.121 30 40 DEEB CC(=O)c1ccc(F)cc1NCC(=O)N[C@](C)(C#N)C1CC1 97371495 GANSZBIAFDDQIW-MRXNPFEDSA-N 303.337 2.249 30 40 DEEB C#CCOc1ccc([C@@H]2CC(=O)Oc3cc(C)n(C)c(=O)c32)cc1 524733447 SLLOIYBUNTYWLM-HNNXBMFYSA-N 323.348 2.147 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 409059271 VUOGDLMBFFZLIY-NCVDGGAHSA-N 322.364 2.082 30 40 DEEB Cc1[nH]nc(C(=O)N2CCC[C@@]3(CCCCO3)[C@H]2C#N)c1C 329021536 SWOJHGQHNFXINO-CJNGLKHVSA-N 302.378 2.094 30 40 DEEB CN(C)[C@H]1CS(=O)(=O)OC2=C1CCSc1ccccc12 31795692 RWOPCQQOEIINQW-LBPRGKRZSA-N 311.428 2.184 30 40 DEEB C#CCCCNC(=O)N1CCN(c2ccc(F)c(OC)c2)CC1 225783652 CAJJNYBWNKJNQO-UHFFFAOYSA-N 319.380 2.079 30 40 DEEB C[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 96452597 HVXRFXXQOFXMKB-SMDDNHRTSA-N 319.386 2.233 30 40 DEEB C#CCOc1ccccc1CN(C)[C@@H](C)C(=O)N1CCCC1 69629321 WDNMJCSCKOEOQE-HNNXBMFYSA-N 300.402 2.141 30 40 DEEB CC(C)(O)C#Cc1c(F)c(F)c(C#CC(C)(C)O)c(F)c1F 18194330 NVADVQDHQSPUDC-UHFFFAOYSA-N 314.278 2.488 30 40 DEEB C[C@H]1CN(c2ncccc2C#N)CCN1Cc1ccncc1F 2086921299 GOCXOMFENKJOJY-ZDUSSCGKSA-N 311.364 2.198 30 40 DEEB COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1OC 100239809 XRACNDLDEFBNBB-UHFFFAOYSA-N 309.329 2.176 30 40 DEEB C=CCc1cc(CNC(=O)c2cnn(C)c2)cc(OC)c1OC 50860300 ZGBSZKBBLLCSGM-UHFFFAOYSA-N 315.373 2.096 30 40 DEEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cn1 102986854 ZCGLMZJFRATFPE-DHZHZOJOSA-N 311.253 2.088 30 40 DEEB CNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 544912 DJWJKGVSCQVWJU-LZYBPNLTSA-N 303.343 2.073 30 40 DEEB COc1cccc(/C=N/NC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c1O 100241828 ZHGCJBOHOQMSQH-DIJILTJPSA-N 319.430 2.387 30 40 DEEB C[C@H](O/N=C/c1cccc([N+](=O)[O-])c1)C(=O)NCC(F)(F)F 12859916 CDMCSLARJLMGHD-INAZWQERSA-N 319.239 2.012 30 40 DEEB CN(C)C(=O)C1(CNC(=O)Nc2ccc(C#N)cc2)CCCC1 75611578 DKACWMVWLZCKJC-UHFFFAOYSA-N 314.389 2.328 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 409059267 VUOGDLMBFFZLIY-BJJBYZMWSA-N 322.364 2.082 30 40 DEEB Cn1c2ccccc2c2nnc(N/N=C\c3cccnc3)nc21 31771993 OVIAKIUIWAZNAD-ZDLGFXPLSA-N 303.329 2.358 30 40 DEEB C=CCN1CCN(C(=O)c2ccncc2F)Cc2cccnc21 96069193 JVDAZVGBZMOVQY-UHFFFAOYSA-N 312.348 2.264 30 40 DEEB CC1CCN(c2nnc(SCC#N)n2C[C@H]2CCCO2)CC1 54809856 MGOISVBSBPGMKW-CYBMUJFWSA-N 321.450 2.309 30 40 DEEB CN(C)/C=C(/C(=O)c1ccccc1)c1nnnn1-c1ccccc1 12367670 PSMRDIADNIHJFE-SSZFMOIBSA-N 319.368 2.448 30 40 DEEB C/C(=N\Nc1ccc(Br)cc1[N+](=O)[O-])C(=O)O 16137183 LKPZEOQEIVZAJJ-VZUCSPMQSA-N 302.084 2.230 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nc(NC)c2ccccc2n1 26593502 AMMQXWZFOXGXPE-SNVBAGLBSA-N 302.403 2.454 30 40 DEEB C[C@@H]1C[C@H]1c1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)o1 67798116 KPMJGJRCSFCQRG-IUODEOHRSA-N 324.384 2.422 30 40 DEEB C[C@H](NCCCn1nc2ccccn2c1=O)c1ccc(C#N)cc1 97034511 CYRBXMWTDAOXLD-AWEZNQCLSA-N 321.384 2.109 30 40 DEEB N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@H](CC(N)=O)C1 80681949 FTJSOQASZOBSIX-SECBINFHSA-N 312.295 2.064 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)CCc1nc2cc(Cl)ccc2s1 101009729 JAEZPSVCLJQCSK-SECBINFHSA-N 321.789 2.337 30 40 DEEB Cc1cnc(N(C)[C@H]2CCCN(c3ccc(C#N)cn3)C2)nc1 1889082777 TUPMHFDGBPCVOZ-HNNXBMFYSA-N 308.389 2.157 30 40 DEEB C[C@H]1CN(c2ccc(C#N)nc2)CCN1Cc1ccncc1F 2086921310 NLIMPJUIIJXWFJ-ZDUSSCGKSA-N 311.364 2.198 30 40 DEEB Cc1ccc(C#N)c(N2CCC[C@@H](COc3cnccn3)C2)n1 2298183848 BJGMXUQZQOFDMU-CQSZACIVSA-N 309.373 2.347 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 5382172 YYIIXSRJXIYJBT-RVDMUPIBSA-N 319.342 2.297 30 40 DEEB CNS(=O)(=O)c1cccc(CNc2cccc(F)c2C#N)c1 40520168 PNRKGPGXBJMDSG-UHFFFAOYSA-N 319.361 2.218 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@@H](C(F)(F)F)C1 32832166 NQDIZLFWKUSWTD-DGCLKSJQSA-N 305.344 2.315 30 40 DEEB Cc1cc(N2CCC[C@@H]2C(N)=O)n2c(nc3ccccc32)c1C#N 78679689 NQTRPYKISJKSHX-OAHLLOKOSA-N 319.368 2.122 30 40 DEEB C[C@H]1CCN(CCS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C)C1 107149595 ZDHRNWFLBGNUCG-KBPBESRZSA-N 306.431 2.452 30 40 DEEB N#Cc1ccnc(NCC[S@](=O)c2ccccc2)c1[N+](=O)[O-] 95414926 KYXJMWIOCAMUCC-JOCHJYFZSA-N 316.342 2.081 30 40 DEEB C=C(Cl)CN1CCN(Cc2nc([C@@H](C)OCC)no2)CC1 75916678 BLXVOOAWEYCFON-GFCCVEGCSA-N 314.817 2.037 30 40 DEEB COc1cccc(N2CC[C@H](CNc3cnc(C#N)cn3)C2)c1 133295406 NVUYCKRFVGSTOR-CYBMUJFWSA-N 309.373 2.295 30 40 DEEB Cc1cc(N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c(C#N)cn1 575603917 WUJMWQYTGHGDRF-OAHLLOKOSA-N 305.341 2.186 30 40 DEEB COCc1cc(Sc2ccc(C#N)cc2F)n2ncnc2n1 96429762 JIPIFSALYHNJDX-UHFFFAOYSA-N 315.333 2.433 30 40 DEEB C=CCc1ccc(OCC(=O)N(C)CCCC(=O)O)c(OC)c1 71831265 NJHPFOQTJCTJFY-UHFFFAOYSA-N 321.373 2.126 30 40 DEEB C[C@@H](CC(=O)Nc1nc(C#N)c(C#N)[nH]1)Cc1cccc(F)c1 74823973 HNJAQULIRFAMJS-SNVBAGLBSA-N 311.320 2.500 30 40 DEEB CC1=CC(=O)C=C/C1=N/OS(=O)(=O)c1ccc(Cl)cc1 3095589 MTRHNQMFKSDEEF-SQFISAMPSA-N 311.746 2.487 30 40 DEEB O=C(OCc1ccccc1)ON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 3096625 SSVLHTOYYHGIND-CRWXNKLISA-N 313.309 2.062 30 40 DEEB COCCn1c(SCC#N)nnc1-c1ccc(OC)cc1 4169151 SJOLYNKNXMKTRX-UHFFFAOYSA-N 304.375 2.216 30 40 DEEB O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)o1 6192230 FBOXORKUMYCPJL-VGOFMYFVSA-N 316.302 2.012 30 40 DEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)NC1(C(=O)O)CCCCC1 67480646 BDJWZVWHVBMIAP-GFCCVEGCSA-N 316.357 2.229 30 40 DEEB CS[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1N(C)C 95976757 MKRYKPCCNDCBFH-KBPBESRZSA-N 304.419 2.068 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2ccnc2)C1 69895689 ITRWACUUEKJHSK-GOEBONIOSA-N 324.384 2.386 30 40 DEEB Cc1ccc(Br)c(S(=O)(=O)NC2(C#N)CC2)c1 96487412 WXCHFOVDDQEQIO-UHFFFAOYSA-N 315.192 2.092 30 40 DEEB N#Cc1c(NCCc2cn3c(n2)CCCC3)nc2ccccn12 97104437 HTLJXDSZZHLJHJ-UHFFFAOYSA-N 306.373 2.393 30 40 DEEB CC/C(=N\Nc1cccc(N/N=C(\CC)C(=O)O)c1)C(=O)O 4265995 AJKNHGCVTGKWRP-JYFOCSDGSA-N 306.322 2.212 30 40 DEEB C=C1C[C@@H](c2ccc(S(=O)(=O)N(CC)CC)cc2)OC1=O 5062863 OGGLNGZFLUHQQL-AWEZNQCLSA-N 309.387 2.261 30 40 DEEB O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)n1ncnc1N2 12348326 ACFUFHUQJOBRDG-HNNXBMFYSA-N 310.313 2.029 30 40 DEEB CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1CC 100203734 BXOGPVCDDOKCMU-FUYOWACXSA-N 323.393 2.494 30 40 DEEB Cc1noc(C)c1CC(=O)OCCOc1ccc(C#N)cc1 21493715 CRPWMTWTZUAULZ-UHFFFAOYSA-N 300.314 2.328 30 40 DEEB N#Cc1ccc(OC2CN(C(=O)c3ccc(O)cc3F)C2)cc1 97141957 ATUSFEZHIDXYKL-UHFFFAOYSA-N 312.300 2.306 30 40 DEEB COc1ccc(CN2CCCN(C(=O)C(C)(C)C#N)CC2)cc1 56407396 QXYDDTZQCANRRG-UHFFFAOYSA-N 315.417 2.279 30 40 DEEB CC1(C)[C@]2(C)CC[C@]1(C(=O)N(CCC#N)CCC#N)CC2=O 100867374 PGPHVRVGPJEETH-IAGOWNOFSA-N 301.390 2.428 30 40 DEEB CCOC(=O)c1ccc(C/C(=N\O)c2ccc(O)cc2O)o1 103613984 FXMZORIQNOXYIA-FOWTUZBSSA-N 305.286 2.289 30 40 DEEB Cn1cc(-c2c(C#N)c(N)nc3c2COc2ccccc2-3)cn1 67954650 WPHUSIQPKHRLJK-UHFFFAOYSA-N 303.325 2.495 30 40 DEEB CCCN/C(=N/[C@@H](C)[C@H]1CCCO1)NCCCn1cc(C)cn1 72283473 WIKHOVQFYZMTCB-JKSUJKDBSA-N 321.469 2.094 30 40 DEEB N#CC1(NC(=O)COC(=O)c2ccc(Cl)nc2)CCCCC1 6635796 QLNBTIIQHTWDHU-UHFFFAOYSA-N 321.764 2.234 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(C)(=O)=O 218376056 QEYLAYSHAPJFHL-OWCLPIDISA-N 307.415 2.306 30 40 DEEB Cc1nn(-c2ccc(F)cc2)cc1CN=C(N(C)C)N(C)C 97212313 WTSYJWSRYCKYST-UHFFFAOYSA-N 303.385 2.299 30 40 DEEB N#Cc1nccnc1NCC1(CN2CCOCC2)CCCCC1 96459012 XAMMVGQRPVZHDI-UHFFFAOYSA-N 315.421 2.043 30 40 DEEB COC1=CC(=O)[C@]2(Oc3cc(OC)cc(OC)c3C2=O)[C@@H](C)C1 255998930 RFCKBUUKRORCHH-HUTHGQBESA-N 318.325 2.157 30 40 DEEB O=C(Nc1nccs1)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F 4175668 HCBKRDDSWQVHIM-GWSCVKMXSA-N 319.308 2.191 30 40 DEEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc2c(c1)OCO2 3182415 BJOADOKJMRITSB-GIJQJNRQSA-N 307.309 2.316 30 40 DEEB CN(Cc1ccncc1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 44937283 JKNCELSWSMSXDI-UHFFFAOYSA-N 321.789 2.427 30 40 DEEB COC(=O)CNc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 46489082 JCBOODRRGMRHFX-UHFFFAOYSA-N 323.348 2.458 30 40 DEEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2 4312170 ZJMONDWELKSROR-BRWVUGGUSA-N 309.474 2.136 30 40 DEEB COc1ccccc1CN(CCO)C(=O)c1ccccc1C#N 95443510 ORCJJUCSBPTXNP-UHFFFAOYSA-N 310.353 2.202 30 40 DEEB N#Cc1ccsc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 6882365 PWMKVWUONPOYOD-NSHDSACASA-N 303.387 2.349 30 40 DEEB COc1cc(C#N)ccc1OCC(=O)NCCc1cccs1 7836141 FFAZXEJEOMBDOI-UHFFFAOYSA-N 316.382 2.366 30 40 DEEB O=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccc([N+](=O)[O-])cc1 31862305 FXOUZPHNQHTBME-YBEGLDIGSA-N 309.285 2.029 30 40 DEEB C=CCn1nc(-c2ccc(OCC)cc2)cc(C(=O)O)c1=O 225962999 OMKQVNKLCMZWMP-UHFFFAOYSA-N 300.314 2.193 30 40 DEEB N#CCc1cccc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c1 71888767 KENYHZQHPYPBMZ-UHFFFAOYSA-N 315.279 2.382 30 40 DEEB Cc1n[nH]c(=S)n(/N=C/c2c(C)n(C)c3ccccc23)c1=O 478706 WXNQRKJSVRDUEG-LZYBPNLTSA-N 313.386 2.292 30 40 DEEB C=CCOc1cc(N(CC)CC)ccc1/C=N/Nc1nn[nH]n1 6386891 HNPGAQVXJQQBCK-LFIBNONCSA-N 315.381 2.057 30 40 DEEB COc1c(O)ccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O 4642934 PFRGTMTYWMVLMU-QPEQYQDCSA-N 300.266 2.428 30 40 DEEB in-vitro CCOc1ccc2ccccc2c1/C=N/Nc1cn[nH]c(=O)n1 3947304 MWXUIIQHNKFBNB-RQZCQDPDSA-N 309.329 2.163 30 40 DEEB C=CCN(CC=C)C(=S)NC(=O)Cc1ccc(OC)cc1 4657231 UCWKTPCXWMOAIQ-UHFFFAOYSA-N 304.415 2.313 30 40 DEEB CCOc1ccc(Cl)cc1/C=N/n1c(S)nnc(C)c1=O 408842187 NOHIAYRNDJQIJR-VIZOYTHASA-N 324.793 2.170 30 40 DEEB O=C1C[C@@H](C(=O)Nc2ccc(F)c(F)c2)C2=C(CCCC2=O)N1 20636249 LMBBCUUJAOUPBL-SECBINFHSA-N 320.295 2.047 30 40 DEEB COCc1nc2ccc(N/C=C3\C(=O)C=C(C)OC3=O)cc2[nH]1 1547201109 WMGCLVOHBROBDI-YRNVUSSQSA-N 313.313 2.035 30 40 DEEB Cc1nn(C)c(C)c1CC/C(O)=N/S(=O)(=O)CC(C)(C)C 79037068 CNAUDSLHDHQFQT-UHFFFAOYSA-N 315.439 2.302 30 40 DEEB CC(C)Cn1cc(/C(O)=N/S(=O)(=O)[C@H]2CC=CCC2)cn1 96500839 XHYJPTJINCUCNR-ZDUSSCGKSA-N 311.407 2.282 30 40 DEEB C=CCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 230072560 INSOAVSRGQXGRZ-BFHYXJOUSA-N 302.761 2.455 30 40 DEEB NC(=O)C(=NNc1ccc(O)cc1)c1nc2ccccc2s1 254618826 CWNNJFZOGZUOAW-UHFFFAOYSA-N 312.354 2.303 30 40 DEEB C=CCc1c(C)nc(N2CCN(c3ccccc3)CC2)[nH]c1=O 13611865 LQYCETRATYYISP-UHFFFAOYSA-N 310.401 2.133 30 40 DEEB COc1cccc(-c2c(C#N)c(N)nc(OC)c2C#N)c1OC 19152657 ZTSAVWRBICALJJ-UHFFFAOYSA-N 310.313 2.100 30 40 DEEB N#C[C@@H](C(=O)Nc1ncccn1)C(=O)c1ccc(Cl)cc1 101878765 QMCNUILTKOLHBA-LLVKDONJSA-N 300.705 2.091 30 40 DEEB c1ccc(CN2CCC(=NNc3ccc4nncn4n3)CC2)cc1 550011 CFJDDWPPQTYMLG-UHFFFAOYSA-N 321.388 2.188 30 40 DEEB CCN(CC)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F 1583713 OKFGABZUAVRNHP-UHFFFAOYSA-N 312.229 2.277 30 40 DEEB Cc1cc(CN2CCN(c3snc(Cl)c3C#N)CC2)on1 44944603 DGALCPFXSQGJMT-UHFFFAOYSA-N 323.809 2.287 30 40 DEEB Cc1cccc(N2C[C@@H](C(=O)NC3(C#N)CCC3)CC2=O)c1C 60193513 OCIALJQHSSYETQ-AWEZNQCLSA-N 311.385 2.219 30 40 DEEB Cn1cnc2c(N/N=C/c3ccc4ccccc4n3)ncnc21 5437918 GOCXXMLQUFXKLN-DNTJNYDQSA-N 303.329 2.358 30 40 DEEB COCCNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6756265 CLYQLLKQGIEDGY-UHFFFAOYSA-N 309.391 2.239 30 40 DEEB Cn1c(SCC(=O)Nc2sccc2C#N)nnc1C1CC1 7235298 XLZXCLGMVBHGNW-UHFFFAOYSA-N 319.415 2.356 30 40 DEEB NC(=O)c1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 44842533 FIGHWFQKQYJCMB-BQYQJAHWSA-N 310.309 2.323 30 40 DEEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(Br)cc1 96524511 NPKSZLFAFPTLIS-WBGQNJONSA-N 320.208 2.451 30 40 DEEB Cc1cc(N2CCC(COc3cc(C#N)ccn3)CC2)ncn1 1888913567 JVIILVOVVDMHPF-UHFFFAOYSA-N 309.373 2.347 30 40 DEEB N#Cc1ncn(Cc2nnc(-c3ccc(Cl)cc3)o2)c1C#N 97235278 GPSSOKJIORNIAH-UHFFFAOYSA-N 310.704 2.378 30 40 DEEB Cc1nnc(N2CCN(Cc3cccs3)CC2)c(C#N)c1C 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2.379 30 40 DEEB CCOCCC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459328 GJSGKTDDDUOXOO-UHFFFAOYSA-N 307.318 2.427 30 40 DEEB CCc1nnc(NCc2nnc(C(C)C)n2C)c(C#N)c1CC 96009783 AABNFAZNNVCXJU-UHFFFAOYSA-N 313.409 2.337 30 40 DEEB CNC(=O)[C@@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 97145242 WASCESBQHWBADR-CHWSQXEVSA-N 302.334 2.183 30 40 DEEB CCN1CCCC[C@@H]1CNC(=O)NCc1cc(C#N)ccc1F 76086845 SFIHMRMUIGUAEM-OAHLLOKOSA-N 318.396 2.371 30 40 DEEB C=CCNC(=O)Nc1cc(C(=O)N2CCCC2)ccc1OC 63395631 QSMUOEONZCLHJH-UHFFFAOYSA-N 303.362 2.239 30 40 DEEB C=CCN1C(=O)COC2(CCN(Cc3ccco3)CC2)[C@@H]1C 96201539 UGEYXCOMAFLJPA-AWEZNQCLSA-N 304.390 2.048 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cc(C)on1)C2 96039650 VMZCHRTWQUVZBW-NVXWUHKLSA-N 320.389 2.197 30 40 DEEB CC[C@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1nccs1 96475048 VPZCSYZXKFUXIP-LBPRGKRZSA-N 314.366 2.491 30 40 DEEB N#C[C@@H]1CCC[C@@H](NCCNC(=O)Cc2cccc(F)c2)C1 252508236 XHTKNMIRCJXFES-GDBMZVCRSA-N 303.381 2.156 30 40 DEEB C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1 15226088 MOMWFPFADUCZEH-LBPRGKRZSA-N 317.414 2.406 30 40 DEEB N#Cc1ccc(C(=O)NCc2cccnc2-n2ccnc2)cc1 32777612 LYIZYAPCBZWHNI-UHFFFAOYSA-N 303.325 2.069 30 40 DEEB Cc1ccccc1OCC(=O)[C@@H](C#N)C(=O)Nc1ccccn1 104055897 LWEJMGBWZLPFRH-CYBMUJFWSA-N 309.325 2.116 30 40 DEEB C[C@H]1CO[C@H](C)CN1S(=O)(=O)c1ccc(C#N)c(Cl)c1 106074064 MYBYRGUCMRWGMJ-VHSXEESVSA-N 314.794 2.010 30 40 DEEB Cc1ccc(-c2noc(CCC(=O)N(C)CCC#N)n2)cc1F 58265602 ZGQNVIGKIIFOFE-UHFFFAOYSA-N 316.336 2.489 30 40 DEEB CC(=O)c1ccccc1OCCn1nc(C)c(C)c(C#N)c1=O 27944728 PPMXJQNCBLIGHA-UHFFFAOYSA-N 311.341 2.013 30 40 DEEB NC(=S)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O 2562164 NYFRVIVYZZQZES-CRKCGEKBSA-N 316.169 2.267 30 40 DEEB C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)NCC)cc1 9114618 NYBXNCHOAXYACE-UHFFFAOYSA-N 310.419 2.023 30 40 DEEB CN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc2c(c1)OCO2 7639545 IPIUXGYTVOKCSZ-UHFFFAOYSA-N 323.352 2.357 30 40 DEEB N#C[C@H](NC(=O)[C@@H]1SCCc2ccccc21)[C@@H]1CCOC1 95403500 YAHGUALFCUWSCP-VHDGCEQUSA-N 302.399 2.062 30 40 DEEB Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(N)C#N)cc1 218398869 WEEBFVNIMUNMTH-IXDOHACOSA-N 312.394 2.156 30 40 DEEB N#Cc1cccnc1NCCCS(=O)(=O)Cc1ccccc1 41620929 CYCPXFAZMCSRFI-UHFFFAOYSA-N 315.398 2.370 30 40 DEEB CC/N=C(\NCCOC1CCCCCC1)NCc1nc(C)no1 95406008 VBNUSGCYBABAGU-UHFFFAOYSA-N 323.441 2.173 30 40 DEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 4044552 ZMGJNUKBAFEFMK-HNNXBMFYSA-N 315.373 2.110 30 40 DEEB Cn1cc(C(=O)NCC#Cc2ccccc2)c(-c2cccnc2)n1 65859326 LISWOOAUDPYVSD-UHFFFAOYSA-N 316.364 2.264 30 40 DEEB CN(C)CCNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6719598 QOOAFZKTSGEZMH-UHFFFAOYSA-N 322.434 2.154 30 40 DEEB Cc1noc(C)c1CO/N=C/C(=O)Nc1ccc([N+](=O)[O-])cc1 5858877 AJQOAYQLMSUTNW-VIZOYTHASA-N 318.289 2.341 30 40 DEEB N#Cc1ccc(NC(=O)CN2CCO[C@@H]3CCC[C@@H]32)cc1Cl 79354383 IAWGSHYQDKAESH-LSDHHAIUSA-N 319.792 2.403 30 40 DEEB CCCOc1cc(C)ccc1CNC(=O)N1CCO[C@H](C#N)C1 152350121 NFNHVAFWHLUERK-OAHLLOKOSA-N 317.389 2.218 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc2ccc(=O)oc2c1 9085205 LMBPPFHYOVICOO-KRWDZBQOSA-N 314.341 2.226 30 40 DEEB C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1 132207812 NMOMCCQDNNDLIM-VIFPVBQESA-N 313.279 2.404 30 40 DEEB C=C[C@](C)(CC)C(=O)NCCN1C(=O)c2ccccc2C1=O 97104355 OXIYEHUWTSROQY-QGZVFWFLSA-N 300.358 2.001 30 40 DEEB COc1ccc(-c2ccc(C=NNC(N)=S)o2)c([N+](=O)[O-])c1 250584804 QPAWBCVKZAULTQ-UHFFFAOYSA-N 320.330 2.031 30 40 DEEB O=[N+]([O-])c1ccc(/C=N/n2c(CO)nc3ccccc32)s1 530666 OCCRLGJJTLTELL-VGOFMYFVSA-N 302.315 2.381 30 40 DEEB C=CCc1cc(CNC(=O)c2cnccn2)cc(OC)c1OC 50527454 XCVAIGDOFMRUFC-UHFFFAOYSA-N 313.357 2.152 30 40 DEEB CC(C)CNC(=O)[C@@H](C#N)C(=O)C[C@@H]1OCCc2ccccc21 101162114 WLENWNPGCSOTLV-RDJZCZTQSA-N 314.385 2.172 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccccc1F 264441 SXHVWWFCLUQPBS-AWEZNQCLSA-N 313.336 2.470 30 40 DEEB N#CCN(CC(N)=O)Cc1ccc(OCc2ccccc2)cc1 103614941 ZHVIDECKLMDDLT-UHFFFAOYSA-N 309.369 2.076 30 40 DEEB COC(=O)CCN(C(=O)c1ccc(C#N)cc1)c1cccc(C)n1 75141233 ADYHQZHGUDBQCY-UHFFFAOYSA-N 323.352 2.472 30 40 DEEB N#C[C@@]1(NC(=O)C2=NO[C@H](c3ccccc3)C2)CCSC1 58312766 VLCRFLIXTQLVJT-ZFWWWQNUSA-N 301.371 2.019 30 40 DEEB C=C(C)CNC(=S)N/N=C/c1cc(OC)c(OC)cc1OC 3351791 JMCGKYJTQPNWED-RQZCQDPDSA-N 323.418 2.087 30 40 DEEB COc1ccc(N/N=C(\C#N)c2nnc3n2CCCCC3)cc1 5445384 VAJLEIZXPKISEB-XMHGGMMESA-N 310.361 2.353 30 40 DEEB C=CCNC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1 5861651 SDLDYPYCBDKZLL-UHFFFAOYSA-N 305.349 2.483 30 40 DEEB COc1cccc([C@H](O)CNC(=O)c2cccc(CC#N)c2)c1 75610512 PNSMPWYKQBTQHI-QGZVFWFLSA-N 310.353 2.225 30 40 DEEB COCCOCCn1cc(C#N)c(=O)c2cc(Cl)ccc21 191135479 BGOYNGZNDDOMCL-UHFFFAOYSA-N 306.749 2.190 30 40 DEEB N#Cc1cc2ccccc2nc1N1CCC(OCCCO)CC1 95410720 UOHWPKFRZXNSRO-UHFFFAOYSA-N 311.385 2.474 30 40 DEEB C=CCN1CCO[C@@H]2CCN(C(=O)Cc3ccsc3)CC[C@@H]21 96249297 WQMXHAMHMWOCSQ-JKSUJKDBSA-N 320.458 2.168 30 40 DEEB CN(CCC#N)S(=O)(=O)N[C@H]1CCC[C@@H]1Cc1ccccc1 96415041 IRHKVUMPFSXYFP-CVEARBPZSA-N 321.446 2.078 30 40 DEEB N#CCc1cc(F)c(I)cc1[N+](=O)[O-] 85108267 DZWZQXSWGZYUAL-UHFFFAOYSA-N 306.034 2.405 30 40 DEEB Brc1cc(/C=N\n2cnnc2)oc1Br 3209445 RCIBPBAYIWCVLA-OIXVIMQBSA-N 319.944 2.278 30 40 DEEB COc1cccc(NC(=S)N/N=C/c2ccc(O)cc2O)c1 3250804 BCNDCDRYHDXCMC-CXUHLZMHSA-N 317.370 2.427 30 40 DEEB N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 12377431 LPRNUUPBTWJJNE-UHFFFAOYSA-N 316.364 2.493 30 40 DEEB biogenic,in-vitro Cc1ccc(S(=O)(=O)N/N=C/[C@H](C)c2cccnc2)cc1 17060761 JYKBXFMHURXUIZ-VZWMTCDZSA-N 303.387 2.458 30 40 DEEB N#Cc1ccc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)nc1 32776847 DCYPSHFQVISAEV-UHFFFAOYSA-N 324.359 2.445 30 40 DEEB N#Cc1cnc(SCc2cc(=O)[nH]c3ccccc23)nc1N 419947 SIBNMXVIPHRTFV-UHFFFAOYSA-N 309.354 2.064 30 40 DEEB Cc1cccnc1NC(=O)COC(=O)c1ccc(C#N)cc1F 6969404 YAPDXKHNUHOLNV-UHFFFAOYSA-N 313.288 2.196 30 40 DEEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]([N+](=O)[O-])O2 100929291 BPRFNHWBTAOYBS-OCCSQVGLSA-N 304.258 2.319 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@]12Nc3ccccc3[C@]1(O)CCO2 14684757 ALNKTVLUDWIWIH-CJBAZIHXSA-N 312.413 2.313 30 40 DEEB biogenic Cc1cccc2c1OC[C@H](/N=C(/O)[C@@H]1CCc3nncn3C1)C2 329152492 SYJNHJUUMIYNJT-ZIAGYGMSSA-N 312.373 2.109 30 40 DEEB Cc1ccc(C/N=C(\N)N(C)C2CC2)c(OC[C@@H]2CCCO2)c1 195559370 AUTQSCJQQBBHRL-INIZCTEOSA-N 317.433 2.462 30 40 DEEB C=CCN1CCC(NC(=O)N[C@@H](C)C[C@@H](O)c2ccco2)CC1 96468914 ZJOSRJXNTBFTEF-DZGCQCFKSA-N 321.421 2.041 30 40 DEEB C=CCOC[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc(C)nc1 96249943 MMQWOMNMQSGZAG-IKGGRYGDSA-N 316.401 2.212 30 40 DEEB C/N=C(/NCc1ccccn1)NCC(C)(C)N1CCCCC1 84325924 CGCIZKRYGVUMMJ-UHFFFAOYSA-N 303.454 2.011 30 40 DEEB COC(=O)COc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1 20762781 PADOFWZCJJWGAS-OBGWFSINSA-N 315.325 2.365 30 40 DEEB biogenic CCOC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C2CC2)cc1 21605639 OHTRORHDQIFTAW-KRWDZBQOSA-N 316.357 2.051 30 40 DEEB COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1 265906 WEMPYXAECKNKHI-UHFFFAOYSA-N 308.385 2.476 30 40 DEEB aggregator COc1ccccc1N/N=C(\C#N)c1nc2ccccc2c(=O)[nH]1 104824330 AIPFLPSRWUYXAN-HYARGMPZSA-N 319.324 2.271 30 40 DEEB N#Cc1ccc(OCC(=O)N2CCCC[C@@H]2Cn2cccn2)cc1 69972739 OCLLPNJJSKCVOH-MRXNPFEDSA-N 324.384 2.215 30 40 DEEB COC1=CC(=O)[C@@]2(Oc3cc(OC)cc(OC)c3C2=O)[C@H](C)C1 77319909 RFCKBUUKRORCHH-XLFHBGCDSA-N 318.325 2.157 30 40 DEEB in-vitro C/N=C1/S/C(=C/c2c(OC)cc(OC)cc2OC)C(=O)N1C 33479688 KWEIPGFHVUEKPW-AUIWOQIESA-N 322.386 2.244 30 40 DEEB N#Cc1ccc(NC(=O)CN2CCO[C@H]3CCC[C@@H]32)cc1Cl 79354379 IAWGSHYQDKAESH-GJZGRUSLSA-N 319.792 2.403 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 222310286 USFMJVZBSHMYGN-WIEDMBQVSA-N 322.364 2.082 30 40 DEEB C=CCN1CC[C@]2(CCCN(Cc3csc(C)n3)C2)C1=O 96224104 UGQYQNXGTYHLRS-INIZCTEOSA-N 305.447 2.452 30 40 DEEB CCNC(=NCC1(c2ccc(OC)cc2)CCOCC1)NCC 252499078 RVFMHDRCVQEQMU-UHFFFAOYSA-N 319.449 2.318 30 40 DEEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 1569984098 RONQVEAZNZIVHW-CJSYXLNHSA-N 314.425 2.463 30 40 DEEB CCOC(=O)C1=C(C)N/C(=C/c2cc(OC)ccc2OC)C1=O 89683 IBIZPGLLDRPGMC-UKTHLTGXSA-N 317.341 2.054 30 40 DEEB CC[C@@H]1CO[C@@H](C)CN1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 32960816 PDMNKDUEUZIREJ-GZBFAFLISA-N 302.374 2.351 30 40 DEEB COc1ccc2nc(SCC(=O)NC3CC3)c(C#N)cc2c1 1331013 AENDFMQBGMCAAJ-UHFFFAOYSA-N 313.382 2.486 30 40 DEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(C#N)cc1[N+](=O)[O-] 78869911 KOCAAKOOXRSQMG-UHFFFAOYSA-N 309.347 2.053 30 40 DEEB N#Cc1ccc(NC(=O)N2CC[C@H](N3CCCC3)C2)cc1C#N 97117684 KPGMDZBYWGUEHX-INIZCTEOSA-N 309.373 2.132 30 40 DEEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]([N+](=O)[O-])O2 100929302 PJFCXKYEJOIGMV-TZMCWYRMSA-N 304.258 2.319 30 40 DEEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(N)C#N)cc1 218044874 RUWGGRWSZFLMLO-ULQDDVLXSA-N 312.394 2.156 30 40 DEEB C=CCNC(=O)N1CCC(CCN2C[C@H](C)O[C@H](C)C2)CC1 96455556 BLLYGDBDDVCHKA-GASCZTMLSA-N 309.454 2.093 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(C)on1)C2 96039652 VMZCHRTWQUVZBW-WBVHZDCISA-N 320.389 2.197 30 40 DEEB Cc1c(CC(=O)O)cc(Cn2cncn2)c(C)c1C(C)(C)C#N 1570003327 YKVDRVMMMBAXDL-UHFFFAOYSA-N 312.373 2.372 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2ccsc2C(=O)OC)c1 14849709 BBHBLWPYAIZBHB-UHFFFAOYSA-N 321.379 2.317 30 40 DEEB N#C[C@@H]1[C@@H](c2ccc(Br)cc2)N2CCCN2[C@H]1C#N 19169361 MHPZYQNZVBZTQQ-MELADBBJSA-N 317.190 2.458 30 40 DEEB C[C@@H](CC#N)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 53611423 LUGYWMVKFMIGEK-ZDUSSCGKSA-N 321.808 2.165 30 40 DEEB C[C@@H](C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 79352565 OGFNOBMSWKULOJ-SMDDNHRTSA-N 322.430 2.098 30 40 DEEB O=C1C=C([C@H](O)c2cccc3c2OCO3)C(=O)c2ccccc21 2044350 UZOUOJGPRKLCDH-QGZVFWFLSA-N 308.289 2.454 30 40 DEEB CCOC(=O)CC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4887432 HEMFBFUFVOOCLC-NTUHNPAUSA-N 310.266 2.244 30 40 DEEB C=CCN1C(=O)N[C@@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C 10354287 QLIVQZHMLFSMJX-HNNXBMFYSA-N 311.341 2.258 30 40 DEEB COc1ccc(C(=O)[C@H]2C(C#N)(C#N)[C@@]23CC[C@H]2CO[C@H]3O2)cc1 100249595 HSHWCFYTFFGEHR-MBGYTDRXSA-N 324.336 2.063 30 40 DEEB N#Cc1ccc(NC[C@H]2CCN(c3ncccc3C#N)C2)nc1 65474207 BOEAJFLAEGPONI-CQSZACIVSA-N 304.357 2.158 30 40 DEEB COc1ccccc1CN(C)S(=O)(=O)c1cccc(C#N)c1 8183651 DUCKYFIAUSXLMS-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(F)cc1 218448442 ZOVQODVJEYECAF-KKUMJFAQSA-N 311.378 2.273 30 40 DEEB Cn1cc([C@@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1 78986139 JCPRBMHGKMZSKE-JKSUJKDBSA-N 311.341 2.017 30 40 DEEB C=CCO[C@H]1CN(C(=O)c2cc(C)[nH]c2C)[C@@H]2CCCO[C@H]12 96040930 KHASBQBHRUGBIA-PMPSAXMXSA-N 304.390 2.206 30 40 DEEB C=C1C(=O)O[C@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@H](O)[C@@H]12 584909004 QKUFZFLZBUSEHN-IGJIQSDSSA-N 308.374 2.145 30 40 DEEB biogenic,in-vitro C=CCN(CCc1ccccc1)C(=O)CCNC(=O)[C@@H]1C[C@@H]1C 58326146 ZTICDCJUNVHRNU-DOTOQJQBSA-N 314.429 2.406 30 40 DEEB C[C@H](OC[C@H]1CCCCO1)C(=O)NCC#Cc1ccccc1 58341132 ILMFGWRPQYTVGD-DOTOQJQBSA-N 301.386 2.129 30 40 DEEB COc1cc2c(cc1CNC(=O)c1cc(C#N)c[nH]1)O[C@H](C)C2 95430845 ALBFOSVDKCWPSC-SNVBAGLBSA-N 311.341 2.148 30 40 DEEB Cc1n[nH]c(O)c1[C@@H](c1ccc(C#N)cc1)c1c(O)n[nH]c1C 19907735 JKBUKNMZEJJTIQ-UHFFFAOYSA-N 309.329 2.213 30 40 DEEB C[C@@H]([C@@H](C)NCC(=O)N(C)C1(C#N)CCCCC1)n1cccn1 89598336 DKLZQEBRLGVHOS-CABCVRRESA-N 317.437 2.107 30 40 DEEB C=C(C)CN1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1 36741139 VJLRTDLOPBYOGJ-MRXNPFEDSA-N 320.820 2.364 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(F)cc1)[C@@H]1C[C@H]31 222310938 ODCVGMSMXQKDGK-VRDRZIRSSA-N 310.328 2.213 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2C(=O)O)cc1 6030495 LVQIGIJGONXNTE-MHWRWJLKSA-N 318.354 2.006 30 40 DEEB N#Cc1cccc(CNC(=O)NCc2ccc([N+](=O)[O-])cc2)c1 56459173 NRJSPEGNZNJBNT-UHFFFAOYSA-N 310.313 2.466 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)cc1 65594385 UASKILXMMSBIGK-INIZCTEOSA-N 323.352 2.072 30 40 DEEB C=C(C)[C@H](NC(=O)N1CC(=O)N(CC)C1)c1ccc(F)c(F)c1 190094132 BRFDMGQWUYCPIJ-HNNXBMFYSA-N 323.343 2.413 30 40 DEEB NC(=O)N1CCC[C@@H](C(=O)OCC#Cc2ccc(Cl)cc2)C1 96453076 AWOJEAWFSDKRAZ-CYBMUJFWSA-N 320.776 2.025 30 40 DEEB COc1cc(CN/C(=N/C2CC2)NC2CC2)cc(OC)c1OC 78752054 BSQZEWHJBNMQPP-UHFFFAOYSA-N 319.405 2.072 30 40 DEEB N#Cc1ccsc1NC(=O)COC(=O)Cc1cccs1 5786440 ZHTIMIYNMFPHPW-UHFFFAOYSA-N 306.368 2.406 30 40 DEEB COc1ccc([C@@H](O)CNC(=O)Nc2ccc(C#N)cc2)cc1 32912680 LNJUTBMGGPFMMV-INIZCTEOSA-N 311.341 2.422 30 40 DEEB Cc1sc(NC(=O)CCNC(=O)[C@H]2C[C@@H]2C)c(C#N)c1C 33150903 JOWCDHQNIJYACA-KWQFWETISA-N 305.403 2.337 30 40 DEEB N#Cc1ccc(COC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 25166204 GEFKZWMCBQFDSU-UHFFFAOYSA-N 312.369 2.250 30 40 DEEB CS(=O)(=O)OC[C@@]12CCCC[C@H](CCC1)C21OCCO1 101045233 FHFAJXIIEAVCHQ-CHWSQXEVSA-N 304.408 2.066 30 40 DEEB Cc1nc(/N=C(\N)Nc2ccc(C(C)C)cc2)[nH]c(=O)c1CC#N 20503615 LZTPGNFLFREVCK-UHFFFAOYSA-N 324.388 2.326 30 40 DEEB N#C[C@H](NC(=O)c1cccc(-n2cccn2)n1)C1CCCCC1 96451392 XOMCJSXUBSUXTE-HNNXBMFYSA-N 309.373 2.470 30 40 DEEB C#CCN1CCC(C(=O)NC[C@@H](C)Oc2ccccc2C)CC1 96426070 NXYCVSBUBJXKBO-MRXNPFEDSA-N 314.429 2.224 30 40 DEEB CCCS(=O)(=O)/N=C(\O)c1ccn(-c2ccc(F)cc2)n1 96416210 YWNQKTCFSWXMIZ-UHFFFAOYSA-N 311.338 2.056 30 40 DEEB Cc1nnc(SC[C@@H](O)COc2ccc(C#N)cc2)s1 11675634 FULDRYLRRFMJBF-NSHDSACASA-N 307.400 2.250 30 40 DEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)CCc3ccc[nH]3)[C@H]2C1 1565554388 PYPPDMOIXMYLSF-XIRDDKMYSA-N 318.417 2.156 30 40 DEEB COc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1OC 32062 NEZUTODPOPVNMY-VCHYOVAHSA-N 309.325 2.479 30 40 DEEB N#C[C@@H](C(=O)CCOCc1ccccc1)C(=O)Nc1ccccn1 103277209 ILXHWZNQELQIOQ-HNNXBMFYSA-N 323.352 2.336 30 40 DEEB N#C[C@@H](CN1CCN(c2ccccc2)CC1)[C@H](O)c1ccccn1 58159416 KDVIJIWVUCGIDE-LPHOPBHVSA-N 322.412 2.077 30 40 DEEB COc1ccc(CCC(=O)N(C)CCC#N)c(OC)c1OC 58229042 NJBZDMLROSJADN-UHFFFAOYSA-N 306.362 2.017 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCCN(c2ncccn2)C1 44976636 SFZLHYFJULACPH-ZDUSSCGKSA-N 324.344 2.337 30 40 DEEB Cc1cc(O)c(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2O)c(=O)o1 4023883 MLRTVSNZZNPSMR-DUXPYHPUSA-N 317.253 2.164 30 40 DEEB biogenic COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1(C#N)CCCC1 95438450 ATCHGLHCOYQBMG-AWEZNQCLSA-N 318.348 2.110 30 40 DEEB Cc1csc([C@@H]2CN(c3nnc(C)c(C)c3C#N)CCO2)n1 65474718 GHAXWHAHVDDLKF-ZDUSSCGKSA-N 315.402 2.308 30 40 DEEB N#Cc1ccc(OC[C@H](O)COc2ccccc2[N+](=O)[O-])cc1 14077420 MWHJDGXKRIKOBL-ZDUSSCGKSA-N 314.297 2.285 30 40 DEEB CC(C)[C@@H](C#N)N1CCN(c2ncnc3cc(F)ccc23)CC1 71920546 BHPJYUKOSHDZGF-MRXNPFEDSA-N 313.380 2.439 30 40 DEEB COc1ccccc1/C(C)=C/C(=O)N[C@H](C#N)[C@H]1CCOC1 69668557 MTVQEDNDFHRKCI-BUUHPPLQSA-N 300.358 2.143 30 40 DEEB COc1cccc(/C=N\O)c1OS(=O)(=O)c1ccccc1 216782908 KOQMRVRUWLDNJS-GDNBJRDFSA-N 307.327 2.271 30 40 DEEB CC[C@@H]1CN(C(=O)C2(C#N)CCCCC2)C[C@@H]1N1CCOCC1 84735671 QUUBMFBHUGUTFW-CVEARBPZSA-N 319.449 2.030 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(/NN(C)C)c2ccccc2)cc1 17043030 DYJXNGXCRDOMBP-UHFFFAOYSA-N 317.414 2.197 30 40 DEEB CC(C)C[C@H](CNC(=O)c1ccc(C#N)cc1)N1CCOCC1 22611747 XXWTXMBJWRWDJI-QGZVFWFLSA-N 315.417 2.035 30 40 DEEB O=c1c2cnc3nc(-c4ccccc4)nn3c2ccn1CCS 12324082 WLRPDCFXQOYHSS-UHFFFAOYSA-N 323.381 2.036 30 40 DEEB CCOC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nncn1C 59922719 LXZAJIOQRSZKBA-SFQUDFHCSA-N 319.390 2.204 30 40 DEEB CN(CCC#N)C(=O)COC(=O)/C=C/c1ccccc1Cl 3285047 KQRIAVKQTGDVCW-BQYQJAHWSA-N 306.749 2.268 30 40 DEEB CC(=O)c1csc(NC(=O)COc2cccc(C#N)c2)n1 44906572 KKQOEOLBCQJBRF-UHFFFAOYSA-N 301.327 2.235 30 40 DEEB Cc1ccc(S(=O)(=O)O[C@]23CC[C@H]4C[C@H]2CC[C@@]43O)cc1 100882700 OUQYXICAGIWFHJ-SJXGUFTOSA-N 308.399 2.394 30 40 DEEB CN(C)CCN(Cc1cccc(C#N)c1)C(=O)c1cccc(O)c1 97236561 LZAXUENPCCQHRK-UHFFFAOYSA-N 323.396 2.468 30 40 DEEB C=C[C@@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)OC 95459586 IVAWMVMXAVBVGC-DIFFPNOSSA-N 314.385 2.499 30 40 DEEB N#Cc1nccnc1N[C@@H]1CC(=O)N(c2ccccc2Cl)C1 96413733 YPFGSCAWMJSFFH-SNVBAGLBSA-N 313.748 2.219 30 40 DEEB CN1CCCC[C@@H]1CN1CCN(Cc2cc(C#N)cs2)CC1 93148122 SBQUPNJHBALXCS-MRXNPFEDSA-N 318.490 2.222 30 40 DEEB CC#C[C@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@@H]1CC)C1CCCC1 5046395 ODQRBIGXTBQBIM-ZIFCJYIRSA-N 319.445 2.347 30 40 DEEB C=CCNC(=O)[C@@H](CCSC)NC(=O)c1cccc(C)c1 21044171 HHUDRBFQGSBPFX-CQSZACIVSA-N 306.431 2.149 30 40 DEEB CCN1CCC[C@H](NC(=O)N[C@@H](C)c2ccc(C#N)cc2)C1 52548092 BZRJXZWIBDHANP-BBRMVZONSA-N 300.406 2.403 30 40 DEEB Cc1nnc(NCCN2CCc3sccc3C2)c(C#N)c1C 53580061 WBRRAHBNBOUYID-UHFFFAOYSA-N 313.430 2.497 30 40 DEEB CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 10897068 JWPIKKHCTUZWKJ-UHFFFAOYSA-N 315.354 2.182 30 40 DEEB C=C(C)CN(CC)C(=O)CSc1nnc(CSC)o1 48396457 HCTRSTMMNKPTJO-UHFFFAOYSA-N 301.437 2.449 30 40 DEEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccn1)O2 5054778 IPNKUMLEOVIXCR-DTJGQCLQSA-N 321.340 2.446 30 40 DEEB N#Cc1ccc(OCCOn2nnc3ccc(Cl)cc32)cc1 14352227 OZKGMKGAAAOICE-UHFFFAOYSA-N 314.732 2.464 30 40 DEEB N#C[C@H](NC(=O)Cc1cccnc1)c1cnn(-c2ccccc2)c1 96410124 LAVOAGHMLGNJEO-KRWDZBQOSA-N 317.352 2.191 30 40 DEEB CC(C)(C)C(=O)N1CCN(CCOc2cccc(C#N)c2)CC1 71810529 ACJQFJWMFMGXSB-UHFFFAOYSA-N 315.417 2.127 30 40 DEEB C=CCNC(=S)Nc1nc(OC)cc(N2CCC[C@@H](C)C2)n1 225923576 LSBZBRFURZYCLO-LLVKDONJSA-N 321.450 2.194 30 40 DEEB COc1ccc(N2CCN(c3ccc(C#N)cc3N)CC2)cc1 225498032 PARCUWJZNXHHMJ-UHFFFAOYSA-N 308.385 2.476 30 40 DEEB CCN(CCC#N)S(=O)(=O)c1ccc(C(=O)C(C)C)cc1 96427912 AFIQWALYOCDECN-UHFFFAOYSA-N 308.403 2.450 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccsc1 96042036 WCVRMLFDZGALEB-OFQRWUPVSA-N 307.415 2.252 30 40 DEEB CCOC(=O)C(Cl)=NNc1ccc(OC)cc1[N+](=O)[O-] 252474611 IGYCEGYJFMGCFG-UHFFFAOYSA-N 301.686 2.131 30 40 DEEB Cc1cc(=O)c(/C(O)=N/c2nc(-c3cccs3)n[nH]2)c[nH]1 73337299 DBBLEINTOQPTMV-UHFFFAOYSA-N 301.331 2.166 30 40 DEEB N#Cc1cccnc1NCCNC(=O)c1ccc2ccccc2n1 47252711 XKTKPYOTFUIHOG-UHFFFAOYSA-N 317.352 2.343 30 40 DEEB COc1cccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)c1O 1689034 QTWDCMFDWMDAKQ-QGZVFWFLSA-N 310.305 2.440 30 40 DEEB CC1(C)C[C@]2(C)O/C(=N/Br)[C@@]1(C#N)C2(C#N)C#N 100098712 JFULWUISSJWHMS-LFBMSEDLSA-N 307.151 2.457 30 40 DEEB COC(=O)[C@H](NC[C@H]1Cc2ccccc2O1)c1cccc(C#N)c1 83030134 IPWCLJXYCTUCPE-SJLPKXTDSA-N 322.364 2.366 30 40 DEEB Cc1nc(-c2nc[nH]n2)sc1C(=O)O[C@@H]1CCCC[C@@H]1C#N 96409085 YXHBIZVEGITGBL-NXEZZACHSA-N 317.374 2.476 30 40 DEEB CCOC(=O)NCCC(=O)N[C@@H](C#N)c1cccc(Cl)c1 68358775 PVFJMNQWKAXDGF-LBPRGKRZSA-N 309.753 2.157 30 40 DEEB CN1CCN(C2CCN(Cc3cc(C#N)ccc3F)CC2)C1=O 71871865 ONMNHHUFQCMIBC-UHFFFAOYSA-N 316.380 2.029 30 40 DEEB N#Cc1ccc(CNCCNC(=O)Cc2cccc(F)c2)cc1 69893250 AZFLYTVEGONKCZ-UHFFFAOYSA-N 311.360 2.146 30 40 DEEB N#Cc1cc(N2CCN(C[C@@H]3CCCO3)CC2)nc2ccccc12 75094667 XQIDHZAJHGFGCU-INIZCTEOSA-N 322.412 2.407 30 40 DEEB C=CCNC(=S)NC[C@H](O)COc1ccc(Cl)c(C)c1 36640186 OSMJKUCOGWXZOV-NSHDSACASA-N 314.838 2.038 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)COC 218374794 VTYBBHMDSNFEJN-MJBXVCDLSA-N 313.806 2.397 30 40 DEEB N#Cc1cccc(CNC(=O)Nc2ccc(-n3nccn3)cc2)c1 48330475 LIUYFDCQTHWJTP-UHFFFAOYSA-N 318.340 2.461 30 40 DEEB CCOC1(NS(=O)(=O)c2ccccc2)C(C)=CC(=O)C=C1C 16807587 SRRHWUYWJQXHON-UHFFFAOYSA-N 321.398 2.173 30 40 DEEB CC(=O)c1cc(C#N)c(S[C@H]2CCCCNC2=O)nc1C 21477310 APHHHKYEKYYHES-ZDUSSCGKSA-N 303.387 2.225 30 40 DEEB Cc1csc(CNC(=O)[C@@H](C)Oc2ccccc2C#N)n1 29780025 HPHPREBVVCJRKV-LLVKDONJSA-N 301.371 2.407 30 40 DEEB CN(C(=O)CCNC(=O)c1c[nH]c2ccccc12)C1(C#N)CCC1 66321820 PCXODSXJXCUEIP-UHFFFAOYSA-N 324.384 2.192 30 40 DEEB COC(=O)[C@H]1CCc2c(cnn2Cc2ccc(F)cc2C#N)C1 95458734 XJOAULLCBFAVTG-NSHDSACASA-N 313.332 2.220 30 40 DEEB N#CCc1ccc(NC(=O)CNC(=O)Cc2ccccc2)cc1 8126215 ULISHHNOTZLJQC-UHFFFAOYSA-N 307.353 2.050 30 40 DEEB COc1c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-] 408914885 ZKNNBYZPPXGQHA-CHHVJCJISA-N 317.261 2.353 30 40 DEEB N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(CC4CC4)C[C@@H]23)nc1 306137513 QYQAZJAWZALEDF-ULQDDVLXSA-N 313.401 2.079 30 40 DEEB CO[C@@]1(C)C[C@H](NC(=O)Cc2ccc(OCC#N)cc2)C1(C)C 73267881 POPWJOMUHMLEDW-YJBOKZPZSA-N 316.401 2.451 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccc(C(F)(F)F)cc1 96416160 AOUWUAAQBSDOPH-BXKDBHETSA-N 312.291 2.339 30 40 DEEB C=CCN1CCC2(CCN(Cc3cccnc3OC)CC2)C1=O 96157785 LAZVNFVMAPQXDO-UHFFFAOYSA-N 315.417 2.091 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(C(=O)c3cccnc3)C2)c1 1775995785 IRMNWLVQJRKRSD-HNNXBMFYSA-N 322.368 2.279 30 40 DEEB C=CCNC(=S)NN=C1CCN(Cc2ccccc2)CC1 56688080 QSNOWYPZNMPGRP-UHFFFAOYSA-N 302.447 2.289 30 40 DEEB CCC(=O)N1CC[C@@H](NCc2ccc(OC)c(C#N)c2)[C@H](C)C1 78897642 TUZUMJCYPOFNKX-CZUORRHYSA-N 315.417 2.303 30 40 DEEB Cc1nnc(N2CCN(c3ccccc3F)CC2)c(C#N)c1C 24052628 WQUDWZGFFCFZCO-UHFFFAOYSA-N 311.364 2.431 30 40 DEEB Cc1cc(CN2CCN(C(=O)C3(C#N)CCCCC3)CC2)on1 57385006 JLJGLBCHGQBOCS-UHFFFAOYSA-N 316.405 2.101 30 40 DEEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccncc1 102760079 JZFFCGJCFRUNOP-SFXCNKRSSA-N 307.313 2.056 30 40 DEEB CS(=O)(=O)N1CCC[C@@H](CSc2cccc(C#N)c2)C1 95412690 BSPKKXDDMOZQBL-CYBMUJFWSA-N 310.444 2.322 30 40 DEEB Cc1cc(N)nc(SCC(=O)N(C)C2(C#N)CCCCC2)n1 7049257 WTXPGIYEJJWEDC-UHFFFAOYSA-N 319.434 2.144 30 40 DEEB Cc1ccnc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)n1 97114332 AYNOGCLDBBMXJI-UHFFFAOYSA-N 308.750 2.111 30 40 DEEB N#Cc1ccc(OC[C@@H](O)COc2ccc(C#N)cc2F)cc1 195545869 AYTIFBQNJZPGCL-CQSZACIVSA-N 312.300 2.388 30 40 DEEB C=CC(C)(C)c1[nH]c2ccccc2c1C=c1nc(O)c(=C)nc1O 253534716 GVVVEKSVCAGUTP-UHFFFAOYSA-N 321.380 2.072 30 40 DEEB biogenic,in-vitro COc1ccnc(N/N=C(\C)c2ccc3c(c2)CCC(=O)N3)n1 98054894 ZETNFLHSDWCXMQ-KEBDBYFISA-N 311.345 2.206 30 40 DEEB C#CCSc1nnnn1-c1ccc(Br)c(C)c1 1579734 MZYMILHVEGGJOR-UHFFFAOYSA-N 309.192 2.459 30 40 DEEB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(C#N)cc1 10720922 ZBWLUBRKGMEDTE-UHFFFAOYSA-N 324.365 2.128 30 40 DEEB N#C[C@@H](CN1CCN(c2ccccc2)CC1)[C@@H](O)c1ccccn1 58159418 KDVIJIWVUCGIDE-QFBILLFUSA-N 322.412 2.077 30 40 DEEB N#Cc1cc([N+](=O)[O-])c(-n2nnc3ccccc32)c([N+](=O)[O-])c1 2192878 KKBPVHRLGDZJFG-UHFFFAOYSA-N 310.229 2.109 30 40 DEEB Cc1cnc2c(S(=O)(=O)N(CC#N)C3CC3)cccc2c1 48375428 ZWOKLMOBDIXCDM-UHFFFAOYSA-N 301.371 2.220 30 40 DEEB C=CCn1c(CN2CCN(c3ccccc3)CC2)n[nH]c1=S 20528697 ZWDLDMALOAAYMJ-UHFFFAOYSA-N 315.446 2.449 30 40 DEEB COc1ccc(C#N)cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 71846862 VJJBIUXGWLZDSJ-NEPJUHHUSA-N 300.314 2.172 30 40 DEEB COc1ccc([C@H](CO)NC(=O)Nc2cccc(C#N)c2)cc1 69557350 VMXZINXXRLURRZ-INIZCTEOSA-N 311.341 2.422 30 40 DEEB C=C(C)CN(C)Cc1nnc2n(CC)c(=O)c3ccccc3n12 95465897 MHPOAMWAEGEJEB-UHFFFAOYSA-N 311.389 2.072 30 40 DEEB N#Cc1cccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)c1 225454995 FASIZGQBMMHJRS-HNNXBMFYSA-N 308.341 2.032 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(c3ncncc3F)C2)c1 1776008032 UIPSSJBCZKHVSW-CYBMUJFWSA-N 313.336 2.178 30 40 DEEB Cn1cc([C@]2(C)CN(Cc3cc(C#N)cs3)CCO2)cn1 92017197 YKPVMSMIKYTMNI-HNNXBMFYSA-N 302.403 2.101 30 40 DEEB C/C(=C\c1ccc(F)cc1)C(=O)NC1(C#N)CCN(C)CC1 95407933 CVKREGPAZYPYBM-ACCUITESSA-N 301.365 2.333 30 40 DEEB COc1ccc(S(=O)(=O)O/N=C2\C=C(C)C(=O)C=C2C)cc1 5232189 JPGGUBVOYMTHCF-JQIJEIRASA-N 321.354 2.232 30 40 DEEB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC 8254381 NKPZAYIMNUUPJK-OAHLLOKOSA-N 304.346 2.311 30 40 DEEB N#Cc1cccnc1NCCNC(=O)c1ccc2c(c1)CCC2 47253191 NCKZICBPSUVLKL-UHFFFAOYSA-N 306.369 2.284 30 40 DEEB N#CCN(CC#N)C(=O)Cc1nc(-c2ccc(F)cc2)cs1 97097227 SFKINLWTOBIBHW-UHFFFAOYSA-N 314.345 2.367 30 40 DEEB N#CC1(NC(=O)CCCC(=O)c2ccc(F)cc2)CCOCC1 72286077 LJQGQCLYGYKNKS-UHFFFAOYSA-N 318.348 2.368 30 40 DEEB C#CCN(CC(F)(F)F)C(=O)c1ccc(-n2cncn2)c(C)c1 72297125 ODTDZUUJAVVZGF-UHFFFAOYSA-N 322.290 2.213 30 40 DEEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1O 409228263 WMNIIAOPTXQHNU-UKTHLTGXSA-N 316.357 2.432 30 40 DEEB Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1/C=N/O 72223644 IOLFFNNFZCXMSS-WOJGMQOQSA-N 320.393 2.255 30 40 DEEB Cc1cc(=O)n(Cc2ccc(C#N)cc2Br)cn1 97232449 HNVJEDNUUFIUGW-UHFFFAOYSA-N 304.147 2.234 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC 242750496 ZOVQODVJEYECAF-RRFJBIMHSA-N 311.378 2.273 30 40 DEEB C[C@H]1CN(c2nc3ccccc3nc2C(C#N)C#N)C[C@@H](C)O1 12603520 RJIANUBCRNKTDU-TXEJJXNPSA-N 307.357 2.374 30 40 DEEB CCN1C(=O)/C(=N\n2cnc3ccccc3c2=O)c2ccccc21 6953708 GOGJALLPUKGZMI-SILNSSARSA-N 318.336 2.015 30 40 DEEB O=[N+]([O-])c1ccccc1/C=N/NC(=S)NCc1ccco1 7784740 PTKSVAGHLWZDCG-OVCLIPMQSA-N 304.331 2.186 30 40 DEEB COc1cccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1 10039479 LKXYJIQDXWTMAG-UHFFFAOYSA-N 315.285 2.081 30 40 DEEB CC(C)(C(=O)N1CCC[C@H](n2cncn2)C1)c1cccc(C#N)c1 72299447 KQJYTFVDRXCBTD-INIZCTEOSA-N 323.400 2.291 30 40 DEEB Cc1cc(CN2CCN(c3cccc(F)c3C#N)CC2)no1 71845365 LYWQMPSVZJPAQG-UHFFFAOYSA-N 300.337 2.316 30 40 DEEB CCOc1cc2c(cc1/C=C1/S/C(=N\C)N(C)C1=O)OCO2 409105663 JCQXHBAMNFLFKY-MUIWQUGZSA-N 320.370 2.346 30 40 DEEB C=CCN(Cc1cc(Br)ccc1F)C(=O)CCN 195542328 LGWZSKLTZXKTAO-UHFFFAOYSA-N 315.186 2.452 30 40 DEEB C=CC/N=C(/NCc1nc(C2CC2)no1)N[C@H]1CCCSC1 195564417 DDTLJVRSAPKMNT-LBPRGKRZSA-N 321.450 2.064 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2ccnc2)C1 69895687 ITRWACUUEKJHSK-ZBFHGGJFSA-N 324.384 2.386 30 40 DEEB Cn1cc(CNC[C@@H](O)C(C)(C)C)c(-c2ccc(C#N)cc2)n1 97232517 PXKBGLWPDLRJLY-MRXNPFEDSA-N 312.417 2.455 30 40 DEEB CC[C@@H]1CO[C@H](C)CN1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 32960820 PDMNKDUEUZIREJ-UMVBOHGHSA-N 302.374 2.351 30 40 DEEB C#CCNC(=O)CCn1c(-c2ccc(C)cc2)n[nH]c1=S 22762328 GRFKULYNLQQNOY-UHFFFAOYSA-N 300.387 2.056 30 40 DEEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ncccc1O 12526863 UQOFHDPHHKTMMR-UHFFFAOYSA-N 313.313 2.075 30 40 DEEB CN/C(S)=N/N=Cc1cc(Br)c(O)c(OC)c1 1905304 ZOQSUNIWUBOAHK-UHFFFAOYSA-N 318.196 2.002 30 40 DEEB Cc1nnc(N2CC[C@H](CNc3ccccn3)C2)c(C#N)c1C 97200885 GDRODGBQTYIZTI-CQSZACIVSA-N 308.389 2.299 30 40 DEEB Cc1cc(S(=O)(=O)Nc2ccc(C#N)cn2)cnc1Cl 76068413 HPYTUYWUJHZVTB-UHFFFAOYSA-N 308.750 2.111 30 40 DEEB N#CCCN(CCC#N)C(=O)CN1CCS[C@@H]2CCCC[C@H]21 75108144 ZIPDLWIQAXBIGL-HUUCEWRRSA-N 320.462 2.002 30 40 DEEB O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)n1ncnc1N2 12348318 ACFUFHUQJOBRDG-OAHLLOKOSA-N 310.313 2.029 30 40 DEEB CC(=O)Nc1nonc1-c1nc2ccccc2n1CCCC#N 3894114 QHXSTQWUICTUTF-UHFFFAOYSA-N 310.317 2.348 30 40 DEEB C=C(O)[C@@H](C(=O)c1ccccc1)[C@]1(O)C(=O)Nc2ccccc21 100066632 ZAMRFCVSTLPQHV-YJBOKZPZSA-N 309.321 2.397 30 40 DEEB CN1/C(=C\C(=O)C[C@@H]2CCS(=O)(=O)C2)Sc2ccccc21 100268057 WEDPLPVXKOIWTO-ZRRZQRFHSA-N 323.439 2.464 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@@H]1[C@@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C 100364785 FCXQCEKYWCDHND-SCNOPHJPSA-N 311.490 2.381 30 40 DEEB Cc1cccc(OCCC(=O)N[C@H](C#N)[C@H]2CCOC2)c1C 58312916 CGLIUMJJKXLIBA-LSDHHAIUSA-N 302.374 2.117 30 40 DEEB CC(C)c1nc(C(=O)NC2(C#N)CC2)nn1-c1ccccc1F 96426525 STIDWEJNEWJUEZ-UHFFFAOYSA-N 313.336 2.316 30 40 DEEB CCO[C@@H]1C[C@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 95409450 JQYATIPXLHTWNN-UONOGXRCSA-N 320.414 2.012 30 40 DEEB COc1c(C)cnc(CN2CCN([C@@H](C#N)C(C)C)CC2)c1C 71893616 LJCVPSHZMJSHGJ-KRWDZBQOSA-N 316.449 2.373 30 40 DEEB N#Cc1cccnc1NC[C@H]1CCN(Cc2nnc(C3CC3)o2)C1 65474184 NPGMLSRBRMGBRY-GFCCVEGCSA-N 324.388 2.148 30 40 DEEB Cc1cc(C)n(C[C@H]2CCCN2C(=O)c2ccc(C#N)c(C)n2)n1 69924821 JKPLPLZLLCHFRS-MRXNPFEDSA-N 323.400 2.380 30 40 DEEB Cn1cnc(-c2ccc(NC(=O)c3ccc(C#N)cn3)cc2)n1 97108803 UNDLQWCTVMBNNM-UHFFFAOYSA-N 304.313 2.001 30 40 DEEB N#Cc1ccc(NCCNS(=O)(=O)c2cccs2)cc1 120034936 LXIIIXXMTPVTDB-UHFFFAOYSA-N 307.400 2.010 30 40 DEEB Cc1ccc(O[C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)nn1 225462313 QAODSEZFHRQHGF-MRXNPFEDSA-N 322.368 2.340 30 40 DEEB C=CCN1CCC(NC(=O)N[C@H](C)C[C@H](O)c2ccco2)CC1 96468911 ZJOSRJXNTBFTEF-HIFRSBDPSA-N 321.421 2.041 30 40 DEEB C=CCN1C(=O)COC2(CCN(Cc3ccco3)CC2)[C@H]1C 96201538 UGEYXCOMAFLJPA-CQSZACIVSA-N 304.390 2.048 30 40 DEEB COc1ccc([C@@](C)(C#N)NC(=O)C(F)(F)F)cc1OC 95348112 BUVNFKOAIXXHHU-GFCCVEGCSA-N 302.252 2.121 30 40 DEEB in-vitro NC(=S)N/N=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 7043553 ZVWAWSPWVCDCIL-SOFYXZRVSA-N 323.761 2.465 30 40 DEEB C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)Cn1cccn1 78940492 ZUJZFEFWDRQUFT-GFCCVEGCSA-N 315.352 2.029 30 40 DEEB CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 79049685 PKMZWGRMIGQTKG-XHDPSFHLSA-N 301.390 2.190 30 40 DEEB CN(C)CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2280784 BVKFXPKXEGSBAJ-RLFYNMQTSA-N 311.490 2.382 30 40 DEEB Cc1ccc(S(=O)(=O)O[C@]23CC[C@@H]4C[C@H]2CC[C@@]43O)cc1 2321990 OUQYXICAGIWFHJ-RRCSTGOVSA-N 308.399 2.394 30 40 DEEB CN1CCN(/C(S)=N\c2cc([N+](=O)[O-])ccc2Cl)CC1 56664404 UWDZNHHBBMYPBH-UHFFFAOYSA-N 314.798 2.413 30 40 DEEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1 48548708 OMKYGQMJCSIDGG-UHFFFAOYSA-N 323.418 2.121 30 40 DEEB CON/C=N\C(=O)c1c(OC)ccnc1Oc1ccc(F)cc1 13858370 KMESXTKSXCJSDL-UHFFFAOYSA-N 319.292 2.341 30 40 DEEB COc1cc(OC)cc([C@@H]2CCN(c3nccnc3C#N)C2)c1 81029384 VXQHXRCPYRDRRD-GFCCVEGCSA-N 310.357 2.359 30 40 DEEB CCc1nn(C[C@@H](O)c2ccc(F)cc2)c(=O)c(C#N)c1CC 69660479 UNMVWMTUTARLDL-MRXNPFEDSA-N 315.348 2.112 30 40 DEEB Cc1cnn([C@@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)c1 69707408 CJIQXERBGRDNQX-OAHLLOKOSA-N 309.373 2.244 30 40 DEEB COc1ccc(C(=O)/C=C/c2csnn2)cc1NC(C)=O 78979135 BXKRUFZYTILQRQ-SNAWJCMRSA-N 303.343 2.401 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)c2nc(C)ccc2C#N)c1 195575552 CBFPWFMBPCIJPR-UHFFFAOYSA-N 304.353 2.318 30 40 DEEB N#Cc1ccc(O[C@@H]2CN(CC3CC3)Cc3cccn3C2)nc1 247712039 KIWLLJGAMYUFKR-QGZVFWFLSA-N 308.385 2.428 30 40 DEEB COc1cc(CC#N)cc(I)c1OC 70453826 XLMVDHZDIMWDCQ-UHFFFAOYSA-N 303.099 2.374 30 40 DEEB in-vitro CCOc1cccc(CN/C(=N/C)N(C)C)c1OC(F)F 97229927 FTVZDNFLTJRCKQ-UHFFFAOYSA-N 301.337 2.324 30 40 DEEB O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)/C(=C(/O)c2ccccc2)C1=O 102528195 JKJZDLAXKJSAAF-RHIYTYFCSA-N 324.292 2.304 30 40 DEEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/n3cnnc3)cc2)nc1 6970427 IFPQTERSDUCVLL-CNHKJKLMSA-N 310.273 2.256 30 40 DEEB N#Cc1ccc(CSCC(=O)N[C@H]2CCN(C3CC3)C2)cc1 58179469 BPSSVSUBAUYOIS-HNNXBMFYSA-N 315.442 2.144 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)C[C@H]1CCS(=O)(=O)C1 58380094 CHQVLTDONAWKKN-MRXNPFEDSA-N 321.442 2.069 30 40 DEEB CCc1nnc(N2CC[C@H](Cc3cnn(C)c3)C2)c(C#N)c1CC 95412122 KVGAHAIAWFACEK-CYBMUJFWSA-N 324.432 2.276 30 40 DEEB CCOCCC/N=C(/NCCCn1ccnc1C)NCC(C)C 75611880 WPBOBQXZMFLLTD-UHFFFAOYSA-N 323.485 2.199 30 40 DEEB O/C(=N/[C@@H](c1cccnc1)C1CC1)N1CCOCC(F)(F)C1 329630735 VMXZSNQTOAENHS-CYBMUJFWSA-N 311.332 2.414 30 40 DEEB N#Cc1cccc(N[C@H]2CO[C@]3(CCCN(CC4CC4)C3)C2)n1 96048324 UIPBQCKBNYAUGN-SJLPKXTDSA-N 312.417 2.399 30 40 DEEB Cc1nnc(S(=O)(=O)CCCC#N)n1[C@H]1CCC[C@H](C)C1 97097896 NJKOKYDGXNOYCH-AAEUAGOBSA-N 310.423 2.415 30 40 DEEB CC(C)C(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1 40486056 YPNPDCMPJUCDDG-UHFFFAOYSA-N 310.401 2.111 30 40 DEEB CS[C@H](C)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 33226783 QRYBQQJSYKWOAM-CQSZACIVSA-N 317.458 2.344 30 40 DEEB CS(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Cl)s1 8738580 CRMHMJYCIPJHGH-UHFFFAOYSA-N 317.779 2.231 30 40 DEEB COc1ccc([C@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1 100903281 GJKBCLTYSFQBPH-SNVBAGLBSA-N 300.318 2.103 30 40 DEEB C#CC(CC)(CC)NC(=O)COc1ccc2ccc(=O)oc2c1 8944628 WUUNLERGJVPCRH-UHFFFAOYSA-N 313.353 2.480 30 40 DEEB CC/N=C1/S[C@@H](CC(=O)NCc2ccccc2)C(=O)N1CC 13151394 JBGGPDZJFJSANA-CMTMBAJVSA-N 319.430 2.033 30 40 DEEB CN1CCc2c(C#N)c(Cl)nc(NC[C@@H]3CCCO3)c2C1 13813753 CEVBQUUZUQYJQD-JTQLQIEISA-N 306.797 2.185 30 40 DEEB Cc1cccc(CNC(=O)COC(=O)c2cccc(C#N)c2)c1 72333953 XDUZUBSGSKINNN-UHFFFAOYSA-N 308.337 2.340 30 40 DEEB N#Cc1cccnc1N1CCCN(CC2(O)CCCCC2)CC1 95430180 YPTUYFCUUZNZDY-UHFFFAOYSA-N 314.433 2.161 30 40 DEEB COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1sccc1C#N 88270817 TZXGDVXKZUAEPU-VXGBXAGGSA-N 306.387 2.471 30 40 DEEB O=C(C#Cc1ccccc1)NC[C@@H](O)c1c(F)cccc1F 95966656 SBUKQDIAPHMVNX-OAHLLOKOSA-N 301.292 2.166 30 40 DEEB COC(=O)C[C@H]1CSCCN1Cc1ccc(F)c(C#N)c1 95966695 YIERWOWVCJWRHD-ZDUSSCGKSA-N 308.378 2.178 30 40 DEEB N#Cc1ccc(OC2CCN(C(=O)c3ccccn3)CC2)nc1 85557023 QCJQWTLYNFVOJN-UHFFFAOYSA-N 308.341 2.032 30 40 DEEB CCO[C@@H]1C[C@H](N(C)CC(=O)N(C)CCC#N)C12CCCC2 96419743 METGOMVMJZDURX-LSDHHAIUSA-N 307.438 2.028 30 40 DEEB CS(=O)(=O)c1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1 95096127 OZSHQBCGGHVPPA-KOLCDFICSA-N 310.293 2.109 30 40 DEEB C=C(Br)CN1CCC2(CC1)[C@@H](OCC)C[C@H]2O 96421794 BHVMXQLFSRAWKK-NEPJUHHUSA-N 304.228 2.147 30 40 DEEB CC(C)CNC(=O)N1CCC[C@H](CC(=O)N(C)[C@@H](C)CC#N)C1 96420776 MKCOFFITXLADGY-LSDHHAIUSA-N 322.453 2.215 30 40 DEEB COc1ccc(-c2nnc(S)n2/N=C\c2cccn2C)cc1 13111189 AKXBGZCMRGAQSW-YBEGLDIGSA-N 313.386 2.463 30 40 DEEB C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cccc(CC#N)c2)C1 51535252 YGPKANAPGMUXNL-KBPBESRZSA-N 314.385 2.414 30 40 DEEB C[C@@H](C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O 168011 IGBICXNBNMNKPI-NSHDSACASA-N 319.320 2.181 30 40 DEEB Cn1cc(C(=O)CSc2ncc(C#N)c(N)n2)c2ccccc21 10007629 YITREYLFCVABFA-UHFFFAOYSA-N 323.381 2.397 30 40 DEEB N#Cc1cccc(OCCN2C(=O)CN(c3ccccc3)C2=O)c1 48374530 VLXXGKWGPBUREK-UHFFFAOYSA-N 321.336 2.406 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccccc1 6013091 VFAAHUQHXNZWON-OAGJVSPASA-N 300.358 2.297 30 40 DEEB CCO[C@H]1C[C@H](O)C12CCN(c1ccc(F)cc1C#N)CC2 84800908 NXVCCPDIXWERAP-HOTGVXAUSA-N 304.365 2.454 30 40 DEEB CCCCCCCCCCNC(=O)C(=O)NCCCOC 408708268 WZUPSTVKRORDGZ-UHFFFAOYSA-N 300.443 2.396 30 40 DEEB C/C(=N\NC(=S)N1CC2CCC(CC2)C1)c1ccncn1 5842924 RVJBBAQRNVSEOO-WOJGMQOQSA-N 303.435 2.197 30 40 DEEB O=C(N/C=C1\C(=O)Oc2ccccc2C1=O)NC1CCCCC1 17220840 DLIDSLFZOBUOSN-RAXLEYEMSA-N 314.341 2.304 30 40 DEEB Cc1nnc(NC[C@@H](O)c2ccc(F)c(F)c2)c(C#N)c1C 42098901 GKSXFCHCJSGICN-CQSZACIVSA-N 304.300 2.389 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2noc(-c3ccoc3)n2)cc1 96004200 AHZIRNINBPFZRD-UHFFFAOYSA-N 316.298 2.002 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)c1cnn(C)c1-n1c(C)ccc1C 65591984 FFWUQUQTMKWCOZ-GFCCVEGCSA-N 313.405 2.449 30 40 DEEB C[C@@H](OC(=O)c1cccc(O)c1)C(=O)Nc1ccccc1C#N 5755453 VEJKVVDHKNHEGK-LLVKDONJSA-N 310.309 2.448 30 40 DEEB COC[C@](C)(C#N)NC(=O)Cc1cccc2ccc(OC)cc12 95436214 QNUPRMNWSOWROG-SFHVURJKSA-N 312.369 2.436 30 40 DEEB Cc1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1 8411852 LKWVDMUZEQCGQA-VXLYETTFSA-N 315.352 2.207 30 40 DEEB CCN(CC)/C(N)=N/C[C@H](c1ccc(C)cc1)N1CCOCC1 75583781 HQATYJONRJGEGW-QGZVFWFLSA-N 318.465 2.025 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 76253181 DODJCQUAPYSUQX-CYBMUJFWSA-N 305.359 2.319 30 40 DEEB N#CC1(NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)CC1 540524471 MHCUJLHXVKWASU-UHFFFAOYSA-N 304.256 2.460 30 40 DEEB CC/N=C(\NCC)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 255187197 BVTUTYHLVVJPCR-UHFFFAOYSA-N 324.233 2.257 30 40 DEEB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 3317148 NMCVKRZWCVIAKN-DOMZBBRYSA-N 300.358 2.410 30 40 DEEB Cc1c(C(N)=O)sc(NC(=O)COc2ccccc2)c1C#N 2762781 RDJVVXUJJDCZGF-UHFFFAOYSA-N 315.354 2.045 30 40 DEEB N#Cc1nc(NCc2ccc(OCC(N)=O)cc2)ccc1Cl 95407792 QQFVUCRNVUGPAT-UHFFFAOYSA-N 316.748 2.083 30 40 DEEB N#Cc1ccc(N2CCC[C@H](C3OCCO3)C2)c([N+](=O)[O-])c1 69420320 ZOWJDVLEDRQZHJ-LBPRGKRZSA-N 303.318 2.056 30 40 DEEB C=CCO[C@@H](C)C(=O)N[C@@]1(C(=O)OCC)CCc2ccccc21 70988944 JCEMPFOKUFHFOY-UGSOOPFHSA-N 317.385 2.099 30 40 DEEB N#Cc1cc(N2CCOCC3(CCOCC3)C2)ccc1[N+](=O)[O-] 97145507 DEIYFYRVWKZZNV-UHFFFAOYSA-N 317.345 2.100 30 40 DEEB C=C(Cl)COC(=O)/C(=C/c1ccccc1)n1nnnc1C 22988148 VKRCIOHGFINENI-JYRVWZFOSA-N 304.737 2.275 30 40 DEEB CC(=O)C1=C(c2cccs2)N(C(C)=O)n2c(C)nnc2S1 5223778 KVXNKTWPGSRTLS-UHFFFAOYSA-N 320.399 2.196 30 40 DEEB C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCCC2)[C@@H]2[C@H]1C[C@H]1O[C@@]21C 4030025 UDAYTDZCASOPOV-RDUDCJBPSA-N 317.429 2.384 30 40 DEEB biogenic CN(C(=O)c1ccc2c(c1)NC(=O)CS2)C1(C#N)CCC1 58377826 YKWKEIMKXDASFG-UHFFFAOYSA-N 301.371 2.249 30 40 DEEB C=C(C)CN1CCN(Cc2ccnn2[C@@H]2CCCCO2)CC1 22916141 ITBXGFLQYSNCND-KRWDZBQOSA-N 304.438 2.276 30 40 DEEB C[C@H]1C[C@@H](C)CN(Cc2nc3ccccc3c(=O)n2CC#N)C1 10897342 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Cc1ccc(O[C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)nn1 225462206 SYYHCLNJNFJVSP-INIZCTEOSA-N 322.368 2.340 30 40 DEEB N#Cc1cccc(-c2nnc(CN3CCC[C@H]3CCCO)o2)c1 96441401 SAYXJNYEUMKMTG-HNNXBMFYSA-N 312.373 2.345 30 40 DEEB COCCN(CC(F)F)C(=O)[C@@H](C)Oc1cccc(C#N)c1 83888380 ZDKZMCVUKVJTEB-LLVKDONJSA-N 312.316 2.066 30 40 DEEB C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12 96085336 QKUFZFLZBUSEHN-BYRYDROYSA-N 308.374 2.145 30 40 DEEB biogenic,in-vitro COc1cc(OC)cc([C@H](c2c(O)n[nH]c2C)C(C#N)C#N)c1 5611750 SBVSOAVADOBQRC-HNNXBMFYSA-N 312.329 2.236 30 40 DEEB biogenic,in-vitro N#Cc1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N 100306114 DFGPNWSQLVILIT-UHFFFAOYSA-N 305.341 2.115 30 40 DEEB C#CCNC(=O)CNC(=O)Nc1ccc2c(c1)oc1ccccc12 51614692 YNMFWVFKYHYCOZ-UHFFFAOYSA-N 321.336 2.457 30 40 DEEB Cc1oc(NC(=O)COC(=O)c2ccc(C)n2C)c(C#N)c1C 21535415 FSNCBPDRKXMVSV-UHFFFAOYSA-N 315.329 2.211 30 40 DEEB N#CCCN(CCC#N)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 58289945 FESKIDDULZQMAA-AWEZNQCLSA-N 303.749 2.299 30 40 DEEB CN(C)c1ccc(C(=O)OCC2(C#N)CCOCC2)c(F)c1 96003069 YJCBJAFLGOQGPI-UHFFFAOYSA-N 306.337 2.369 30 40 DEEB Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccco2)[nH]n1 5926855 XMUNOEDGXUCLNR-FMDPHQNASA-N 300.347 2.406 30 40 DEEB CCN1c2ccccc2N(C(C)=O)[C@H]2C(C(C)=O)=C(C)O[C@H]21 15320704 GBFDPDOVXFLHMY-DLBZAZTESA-N 300.358 2.467 30 40 DEEB N#Cc1cc(F)c(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)c(F)c1 95447893 RXUDTPYWKQOSTA-GDBMZVCRSA-N 314.291 2.225 30 40 DEEB CCO[C@H]1C[C@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 96419808 RFOYJYTYKARITD-KBPBESRZSA-N 314.451 2.290 30 40 DEEB C#CC[C@H](OC(=O)c1cccc(C(=O)NC)c1)c1ccccn1 96441940 KOXMNLLWBXYUGI-INIZCTEOSA-N 308.337 2.363 30 40 DEEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(OC)c(OC)c2)C1=O 89785 IOIZXWDJCOFBRX-XYOKQWHBSA-N 317.341 2.054 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C2/CCCC[C@H]2C)cc1 18156944 ZIGVRTQQZFHRGW-PTGFTAGUSA-N 323.418 2.489 30 40 DEEB CCCc1nc(N2CCNCC2)c(C#N)c2c1COC(C)(C)C2 20100307 GKJNSMAMPGOBTL-UHFFFAOYSA-N 314.433 2.167 30 40 DEEB N#CCSc1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])c1 24776443 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301.390 2.188 30 40 DEEB O=C(O)c1cc(S(=O)(=O)O)ccc1N/N=C/c1ccccc1 91297351 VVHZWOZTIIKKRH-OQLLNIDSSA-N 320.326 2.078 30 40 DEEB COc1ccccc1N/N=C(/C#N)c1nc2ccccc2c(=O)[nH]1 5611243 AIPFLPSRWUYXAN-HMAPJEAMSA-N 319.324 2.271 30 40 DEEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1O 2808635 RAWULKKBDDXCMJ-PJQLUOCWSA-N 318.280 2.182 30 40 DEEB COc1cccc(CN(C)S(=O)(=O)c2cccc(C#N)c2)c1 3453954 YIFUNYIMRMOYQE-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB C=CCNC(=O)C[C@@H]1Sc2cc(OCC)ccc2NC1=O 5016650 BXYNYVCJCZDHDL-ZDUSSCGKSA-N 306.387 2.190 30 40 DEEB CCN(CC)CCC[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1 6561131 KYVFHJDRNVCFSM-AWEZNQCLSA-N 323.462 2.347 30 40 DEEB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1ccc(C#N)cc1 6590916 YXECKQPEWSKIFN-UHFFFAOYSA-N 323.308 2.064 30 40 DEEB COCCn1cc(NC(=O)N[C@H](C)c2ccc(C#N)cc2)cn1 44971396 LQCXBDJONQRDSO-GFCCVEGCSA-N 313.361 2.284 30 40 DEEB CC(C)COC(=O)N1CCCN(C[C@@H](C#N)CCC#N)CC1 71902815 MUCSYEXXCKCRDX-OAHLLOKOSA-N 306.410 2.230 30 40 DEEB CCC(=O)N1CC[C@@H](NCc2ccc(OC)c(C#N)c2)[C@@H](C)C1 78897651 TUZUMJCYPOFNKX-XJKSGUPXSA-N 315.417 2.303 30 40 DEEB Cc1csc(=O)n1CCC(=O)[C@H](C#N)c1ccc(F)cn1 96446489 MGXSCVLRQXZWLJ-LLVKDONJSA-N 305.334 2.019 30 40 DEEB CN(CC(=O)NCC[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(C#N)cn1 107342232 QAWUDWQDPFWOHB-CWRNSKLLSA-N 312.417 2.332 30 40 DEEB CC(C)CC(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 58283187 CFNHPFWRECGJRH-UHFFFAOYSA-N 313.401 2.325 30 40 DEEB CC(C)n1cc(C#N)c(NC(=O)Cc2cccc([N+](=O)[O-])c2)n1 84633147 MXBPABIHWOTWQP-UHFFFAOYSA-N 313.317 2.425 30 40 DEEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(C(=O)O)cc1 3475780 PABRJCUBDYDXOW-VCHYOVAHSA-N 307.309 2.285 30 40 DEEB COC(=O)c1sc(N/N=C/c2ccc(C(=O)O)cc2)nc1C 4136540 DPCVKKZIBGJJCO-VIZOYTHASA-N 319.342 2.382 30 40 DEEB CCOc1cc(/C=N/n2cnnc2S)ccc1OC(F)F 7012760 IVLKIDKVZMZZEF-OMCISZLKSA-N 314.317 2.449 30 40 DEEB C[C@@H](CC#N)N1CCN(C(=O)Cc2ccccc2Cl)CC1 71830901 PKJWKGHEXVJROQ-ZDUSSCGKSA-N 305.809 2.329 30 40 DEEB N#C[C@@H](NC(=O)c1nccn2ccnc12)c1ccc(F)cc1F 73426325 ATSHZNNWOZDHSL-GFCCVEGCSA-N 313.267 2.002 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CNc1cc(CO)ccc1Cl 69508275 VXYFGJZWJBPIIN-HNNXBMFYSA-N 309.797 2.299 30 40 DEEB C=C(C)CN(CC)C(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1 69772846 VKNKQTNSGCBLMS-GFCCVEGCSA-N 313.394 2.413 30 40 DEEB C[C@@]1(C(=O)Nc2nc3n(c2C#N)CCS3)CC1(Cl)Cl 76017123 HZMCXBBSVBVTHD-JTQLQIEISA-N 317.201 2.383 30 40 DEEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncccc2[N+](=O)[O-])c1 36231216 NYMCSGSVVPDRDS-VGOFMYFVSA-N 303.234 2.050 30 40 DEEB CCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 70462090 SGZRABOYWYQPEK-UHFFFAOYSA-N 316.361 2.305 30 40 DEEB NC(=N\N=C/Cc1ccccc1)/C(N)=N/N=C/Cc1ccccc1 73041601 YBFLKSOQBKUPQR-VOKWCDJLSA-N 320.400 2.158 30 40 DEEB C=CCn1c(CCNC(=O)CCC[C@H](C)O)nc2ccccc21 41146074 YOAIRGHPDDNFGT-AWEZNQCLSA-N 315.417 2.432 30 40 DEEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 96452594 HVXRFXXQOFXMKB-RISCZKNCSA-N 319.386 2.233 30 40 DEEB C#CCN1CCC(C(=O)NCc2cc(Cl)ccc2OC)CC1 57173205 PQOUHSAHSJCVIL-UHFFFAOYSA-N 320.820 2.310 30 40 DEEB CSc1nsc(N/N=C(\C#N)C(=O)c2ccsc2)n1 16248824 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COCC(=O)N1CCC(Nc2cc(Cl)ccc2C#N)CC1 72290335 QXAKJRZMAOUPPJ-UHFFFAOYSA-N 307.781 2.261 30 40 DEEB Cn1nncc1CNc1ncc(Cc2ccc(C#N)cc2)s1 97114502 DDMPCHDKWHQZNC-UHFFFAOYSA-N 310.386 2.346 30 40 DEEB Cc1ccn(Cc2nc(CCc3ccccc3)no2)c(=O)c1C#N 97141194 GQZMZXCJTOKBIM-UHFFFAOYSA-N 320.352 2.245 30 40 DEEB COCc1nn(Cc2ccc(Br)cc2)c(N)c1C#N 225843300 IVRPJPBFFHEPMS-UHFFFAOYSA-N 321.178 2.294 30 40 DEEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H](O)C1CCCCC1 225478887 SEEHVWYVXIGLTE-HOCLYGCPSA-N 302.374 2.317 30 40 DEEB N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(C3CC3)no2)c1 15674779 FSBMQEHJPVNDHZ-CABCVRRESA-N 310.357 2.127 30 40 DEEB biogenic,in-vitro COC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 5156902 TUBBBGZPOYRFGO-ZSOIEALJSA-N 300.266 2.448 30 40 DEEB CCOC(=O)N[C@H](CNC(=O)c1cccc(C#N)c1)CC(C)C 31709069 VIMLSDCHVZUHFQ-HNNXBMFYSA-N 317.389 2.449 30 40 DEEB COc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)CCC3)c1OC 28628067 UDVWWEUKOLSZDG-HNNXBMFYSA-N 316.357 2.407 30 40 DEEB CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 5219435 CUBPAZKXCDFJGN-QPEQYQDCSA-N 306.295 2.234 30 40 DEEB CN(CCCc1n[nH]c(N)c1C#N)c1nnc(C(C)(C)C)s1 89761550 JLIFNDKWLWHVHL-UHFFFAOYSA-N 319.438 2.082 30 40 DEEB C=CCn1nc(C)c(I)c1C(=O)OCC 72226912 LOSGBJDGNKKJDV-UHFFFAOYSA-N 320.130 2.159 30 40 DEEB N#Cc1ccc(OC/C(O)=N/S(=O)(=O)c2cccs2)cc1 48427214 CRULZINHBYMQPQ-UHFFFAOYSA-N 322.367 2.344 30 40 DEEB Cc1ccccc1OCC(=O)[C@H](C#N)C(=O)Nc1ccccn1 104055901 LWEJMGBWZLPFRH-ZDUSSCGKSA-N 309.325 2.116 30 40 DEEB N#Cc1cccnc1N1CCCN(C(=O)c2ccsc2)CC1 54124866 GKXOMKNNNAHBMP-UHFFFAOYSA-N 312.398 2.367 30 40 DEEB Cc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n1C 23438498 UYOCSAMXRLDPDO-UHFFFAOYSA-N 322.412 2.163 30 40 DEEB N#C[C@]1(NC(=O)C2=NO[C@H](c3ccccc3)C2)CCSC1 58312771 VLCRFLIXTQLVJT-DZGCQCFKSA-N 301.371 2.019 30 40 DEEB O/C(COCC(F)(F)F)=N\c1nc(-c2ccccn2)n[nH]1 58330709 AOTICAYJUQYFIT-UHFFFAOYSA-N 301.228 2.034 30 40 DEEB C=C(C)CN1CCC(NC(=O)NCCN2CCCC[C@@H]2C)CC1 69569401 LCRONDZBOZEILN-INIZCTEOSA-N 322.497 2.201 30 40 DEEB N#Cc1cccc(CNC(=O)N[C@@H]2CCN(C3CCCC3)C2)c1 72270076 DXDZQHPAIIVJRR-MRXNPFEDSA-N 312.417 2.374 30 40 DEEB Cc1nc(C)n([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 72235206 QNTVBPCEYRCDBU-MRXNPFEDSA-N 309.373 2.244 30 40 DEEB CCc1nn(Cc2cnc(Cl)c(F)c2)c(=O)c(C#N)c1CC 521395238 FYPMEGRKNHZUFV-UHFFFAOYSA-N 320.755 2.476 30 40 DEEB COc1ccc(C[C@@](C)(O)CNC(=O)c2cccc(C#N)c2)cc1 75155516 ODDAWIAPCQZZNB-LJQANCHMSA-N 324.380 2.290 30 40 DEEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Nc2cccs2)C1 225803866 GGOWFUMYBZRPFN-JTQLQIEISA-N 315.358 2.095 30 40 DEEB CO/N=C/Nc1nc2nccc([C@H](C)Oc3ccccc3)n2n1 3134395 GQMRJJJFBHOGHS-NSHDSACASA-N 312.333 2.266 30 40 DEEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccc(Cl)cc1Cl 1573202 QPCOUOUYJBAYJY-IUCAKERBSA-N 308.124 2.013 30 40 DEEB Cn1c(C2=C(N)N(c3ccccc3)CC2=O)nc2ccccc21 1278526 SUNIWJVMYQOYGF-UHFFFAOYSA-N 304.353 2.290 30 40 DEEB CC1(C)C[C@]2(C)O[C@H]2[C@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 100019854 LENBNQSXDZTTGX-VCDKRKBESA-N 306.233 2.449 30 40 DEEB COc1cccc(S(=O)(=O)/N=C(\O)CCOCC(C)C)c1 58187722 ZBDPKPILWGGOFV-UHFFFAOYSA-N 315.391 2.403 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccsc2)cc1 2769404 AIKRGMZZHONTKO-RIYZIHGNSA-N 323.399 2.019 30 40 DEEB COc1n[nH]c(/N=C(\O)c2c[nH]nc2-c2cccc(Cl)c2)n1 97233778 KAUXDDVVDGARAS-UHFFFAOYSA-N 318.724 2.493 30 40 DEEB C=CCNC(=O)CSc1nnnn1-c1ccc(C(C)C)cc1 5016325 LVRSMJRXKKXGEG-UHFFFAOYSA-N 317.418 2.180 30 40 DEEB C#CCN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21 4543412 CUNZLHSOZIYVFD-QGZVFWFLSA-N 311.362 2.189 30 40 DEEB CS(=O)(=O)c1ccccc1C(=O)Nc1sccc1C#N 4517785 CXWCXBKQJHKSBX-UHFFFAOYSA-N 306.368 2.276 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(Cl)ccc1O 7505933 KNVCLGVXYXUPRD-OAHLLOKOSA-N 324.764 2.257 30 40 DEEB CN(CCO)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1 7890790 LKNALMVHEFXNOR-LDADJPATSA-N 313.357 2.259 30 40 DEEB C=C(Br)CN1C(=O)NC2(CCC(C)CC2)C1=O 69651980 DHWUBRKQFAFXSD-UHFFFAOYSA-N 301.184 2.396 30 40 DEEB C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OC(C)C)C1=O 408605273 YBDADDPGJYFOCP-RAXLEYEMSA-N 314.341 2.122 30 40 DEEB CC(=O)/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1nccs1 39379148 LVRONARBBWGAEW-IZZDOVSWSA-N 316.338 2.483 30 40 DEEB C=CCOC[C@@H]1CN(Cc2csc(C)n2)Cc2ccnn2C1 96189014 NXOIFMBPZHMYOB-CQSZACIVSA-N 318.446 2.483 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)N1CCCC1)C2 96039711 PJYZUGUJAPSTPC-NVXWUHKLSA-N 308.422 2.276 30 40 DEEB CC(C)Sc1ccc(CC(=O)NCC#CCN(C)C)cc1 85470530 LKAWEGWSTMMEBX-UHFFFAOYSA-N 304.459 2.411 30 40 DEEB N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1 60447040 AWHPSTOLHAWQLZ-UHFFFAOYSA-N 305.341 2.421 30 40 DEEB C=C(C)C(=O)OCC(C)(COC(=O)C(=C)C)COC(=O)C(=C)C 2572029 SWHLOXLFJPTYTL-UHFFFAOYSA-N 324.373 2.351 30 40 DEEB COC(=O)c1ccc(COC(=O)COc2ccc(C#N)cc2)o1 3285426 PMLOUBPAKCCWQF-UHFFFAOYSA-N 315.281 2.060 30 40 DEEB CCNC(=O)C[C@@H]1S/C(=N\c2ccccc2C)N(C)C1=O 100204712 FDXKWQUWOLZNDX-JTFSYWPOSA-N 305.403 2.083 30 40 DEEB Cc1nnc(NCCOCCOc2ccccc2)c(C#N)c1C 52456845 ZYKLUWCGNYNJBM-UHFFFAOYSA-N 312.373 2.473 30 40 DEEB CCOc1cccc(N2CCN(c3ncccc3C#N)CC2)n1 106487830 GHHJBGIZASTRFT-UHFFFAOYSA-N 309.373 2.074 30 40 DEEB N#Cc1c[nH]nc1NS(=O)(=O)c1cccc(Cl)c1Cl 95459498 MTHKOAWLZWDBKZ-UHFFFAOYSA-N 317.157 2.389 30 40 DEEB C#CCN(Cc1ccco1)C(=O)c1cn(-c2ccc(F)cc2)nn1 69351474 OMTQLTMGEVSQCN-UHFFFAOYSA-N 324.315 2.275 30 40 DEEB N#CCNC(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1 69873703 OSXNLJGDOFPETO-UHFFFAOYSA-N 311.263 2.086 30 40 DEEB CCO[C@@H](CC)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 57214433 RDQMRLYSVXTQOM-AWEZNQCLSA-N 313.361 2.080 30 40 DEEB O=C1OC[C@H](COCC(F)(F)C(F)(F)C(F)(F)F)O1 169797570 WYTSCNURXYPSNP-BYPYZUCNSA-N 300.126 2.371 30 40 DEEB C=CCSCCNC(=O)NC[C@](C)(O)c1ccsc1 77560509 WNLNIPFBBAWSTA-ZDUSSCGKSA-N 300.449 2.174 30 40 DEEB N#Cc1cc(F)c(N2CCCN(c3ncccn3)CC2)c(F)c1 78774450 YBRRCCZFZPTWAE-UHFFFAOYSA-N 315.327 2.343 30 40 DEEB C[C@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1O)C1CC1 5101893 IMUAAKRSYKVVOU-OAHLLOKOSA-N 322.748 2.011 30 40 DEEB Cc1ccc(F)cc1NC(=O)CSc1ncc(C#N)c(N)n1 4973669 YSADXQGCPJARMO-UHFFFAOYSA-N 317.349 2.109 30 40 DEEB N#CC1(NC(=O)COC(=O)c2cccc(F)c2)CCCCC1 7514014 NUDGJMRGJMFVEM-UHFFFAOYSA-N 304.321 2.325 30 40 DEEB C[C@H]1CN(CCCCNC(=O)C#Cc2ccccc2)C[C@H](C)O1 85455753 RORMFZFDSSXPDW-IRXDYDNUSA-N 314.429 2.044 30 40 DEEB CCCN/C(=N\CCCOCC)NCCc1csc(C)n1 89958995 VVMPOQXVZIGOJZ-UHFFFAOYSA-N 312.483 2.366 30 40 DEEB CCOC(=O)/C(Br)=N/Nc1ccc([N+](=O)[O-])cc1 39268974 YMSGGNAAHDVJMH-LCYFTJDESA-N 316.111 2.278 30 40 DEEB C#CC[C@@H](OC(=O)c1cccc(C(=O)NC)c1)c1ccccn1 96441941 KOXMNLLWBXYUGI-MRXNPFEDSA-N 308.337 2.363 30 40 DEEB CC(C)N1CCO[C@@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@@H]2C1 1565547879 PKLZKIRGKGQQQT-HZPDHXFCSA-N 319.449 2.028 30 40 DEEB Cn1cnnc1SCC(=O)Nc1cc(Cl)ccc1C#N 3396711 XNYZEYZYDPAOLH-UHFFFAOYSA-N 307.766 2.071 30 40 DEEB C[C@@H](Oc1ccc(C(N)=O)cc1)C(=O)Nc1ccccc1C#N 6127110 VHFDKYWVDZSOAB-LLVKDONJSA-N 309.325 2.063 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)c1nc2c3cn[nH]c3ncn2n1 8535150 PTZXSLNSUOVJEE-SECBINFHSA-N 305.301 2.012 30 40 DEEB C[C@@H]1Cc2cc(S(=O)(=O)Nc3ccc(C#N)cn3)ccc2O1 69918132 OXBLPEUEIGSCRZ-SNVBAGLBSA-N 315.354 2.077 30 40 DEEB CC(C)n1cc(S(=O)(=O)N(C)C2(C#N)CCCCC2)cn1 97048767 LNZSRYJSGBMGRR-UHFFFAOYSA-N 310.423 2.311 30 40 DEEB Cc1ccc(-c2csc(/N=C(\O)NP(=O)(O)O)n2)cc1 35240416 PVYPGMXPLHLKLV-UHFFFAOYSA-N 313.275 2.346 30 40 DEEB N#CCc1ncc(CSc2nnnn2-c2ccccc2)s1 6229450 CXZURANBDUQJBH-UHFFFAOYSA-N 314.399 2.477 30 40 DEEB CCCCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC 100295489 ADEJSAKCFBKQGE-UHFFFAOYSA-N 315.410 2.348 30 40 DEEB Nc1nonc1OCC/N=C/c1cc(Cl)cc(Cl)c1O 100426568 CICWCBNCBHDOAI-PJQLUOCWSA-N 317.132 2.162 30 40 DEEB N#C[C@@H](NC(=O)c1csc(-c2ccoc2)n1)[C@@H]1CCOC1 95394067 OCVUOZHKYIPWAO-MWLCHTKSSA-N 303.343 2.062 30 40 DEEB O=C1CC(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)=NO1 101631208 JCRPMZFQCGLZMA-UHFFFAOYSA-N 320.304 2.347 30 40 DEEB N#Cc1cccc(OS(=O)(=O)c2ccc3c(c2)OCCO3)c1 45296167 WTSQEUSNSZWRRH-UHFFFAOYSA-N 317.322 2.097 30 40 DEEB CCOc1ccc(/C=N/NC2=NC(=O)CS2)c(OCC)c1 59482993 SBPYIVFVGLYUDK-OVCLIPMQSA-N 307.375 2.037 30 40 DEEB N#Cc1ccc(C(=O)NC[C@@H](CCC(=O)O)C(F)(F)F)cc1 12998785 CCWASUCKCREDQS-LLVKDONJSA-N 314.263 2.331 30 40 DEEB Cc1nccn1[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 69875117 SUXKPNWXPBAHIW-INIZCTEOSA-N 324.384 2.306 30 40 DEEB C#CCN(Cc1coc(-c2ccc(F)cc2)n1)S(=O)(=O)CC 95449561 WBQHGMCSRRUSAQ-UHFFFAOYSA-N 322.361 2.266 30 40 DEEB Cc1nn(C)c(C)c1[C@@H]1COCCN1Cc1ccc(C#N)cc1 95983626 SKRRNKCWOIVSPD-KRWDZBQOSA-N 310.401 2.482 30 40 DEEB CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)C1(C#N)CCCCC1)CC2 89986279 QEYMJYHWCZYRLF-HUUCEWRRSA-N 320.433 2.239 30 40 DEEB N#Cc1ccc(S(=O)(=O)CCn2cnc3ccccc32)cc1 96450095 RVQSENRXCCLFGF-UHFFFAOYSA-N 311.366 2.382 30 40 DEEB N#Cc1cccnc1N[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 75128550 QSZAWDZLRLYIHV-CQSZACIVSA-N 324.388 2.290 30 40 DEEB CCOc1cc2c(C#N)c(N3CCCCC3)nc(N)c2c(N)n1 19791571 HDSGBFAXQQJPRM-UHFFFAOYSA-N 312.377 2.055 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)cs2)c1 21811993 UYIKIHUZBLYNIE-UHFFFAOYSA-N 307.352 2.228 30 40 DEEB Cc1nn(Cc2ccccc2)c(Cl)c1Cn1cnc(C#N)n1 53620836 NIEPHSWREUUXKC-UHFFFAOYSA-N 312.764 2.405 30 40 DEEB Cn1cc(C#N)cc1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1O 97114575 PMOOKCXRULRXEP-UHFFFAOYSA-N 320.692 2.416 30 40 DEEB C#CCN(CC(=O)Nc1cc(C)no1)Cc1ccc(F)cc1 58209289 MTCPEVCJIYJXNP-UHFFFAOYSA-N 301.321 2.196 30 40 DEEB COc1cccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1 29525242 PGURLMPVCMSWHR-UHFFFAOYSA-N 323.400 2.300 30 40 DEEB COc1cc([C@H](C#N)NC(=O)C2CCC2)cc(OC)c1OC 67701366 FZSVYUZGGAGDNZ-LBPRGKRZSA-N 304.346 2.193 30 40 DEEB COC(=O)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1 7786922 DZNWFQFVFKPWMT-RQZCQDPDSA-N 317.370 2.064 30 40 DEEB C=C[C@H](CC(=O)OC[C@H]1CCCN1C(N)=O)c1ccccc1 95443305 ADSUXFPXBPWUKI-UKRRQHHQSA-N 302.374 2.433 30 40 DEEB Cc1ncc(Br)c(C(=O)N(CCC#N)CC2CC2)n1 97102743 SINHLTUKXQXFNW-UHFFFAOYSA-N 323.194 2.313 30 40 DEEB N#Cc1ccc(C(=O)NCCCSc2nccs2)nc1 79310618 IKKPEHBQFWPMHC-UHFFFAOYSA-N 304.400 2.322 30 40 DEEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](CN3CCOCC3)C2)n1 96429492 VAVJZOUJABTUKB-INIZCTEOSA-N 314.433 2.119 30 40 DEEB O=C(NCC#CCOc1ccc2c(c1)OCO2)[C@H]1CC=CCC1 90730914 XZEINBFPJVFOLW-AWEZNQCLSA-N 313.353 2.270 30 40 DEEB CCN1CCCC[C@H]1/C(O)=N/S(=O)(=O)c1ccccc1F 97164006 AJDHFLKMVGSYKE-LBPRGKRZSA-N 314.382 2.345 30 40 DEEB CN(C(=O)CCNC(=O)c1ccc(Cl)cc1)C1(C#N)CCC1 58394058 FTFQHEPMCQPNNN-UHFFFAOYSA-N 319.792 2.365 30 40 DEEB O=C1CN(/N=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1 12849307 XSQZIZJCWHSXCN-VCHYOVAHSA-N 309.325 2.151 30 40 DEEB Cn1cc([C@@H](O)CNc2ccc(Br)cc2C#N)cn1 96008484 ABIQQXKEKMOLPB-ZDUSSCGKSA-N 321.178 2.200 30 40 DEEB CN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO 67319200 ZTIBOAPHLCDONG-UHFFFAOYSA-N 307.393 2.221 30 40 DEEB C[C@@H]1C[C@H]1NC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 71803228 RALBTDQQFCNNTO-RHSMWYFYSA-N 312.417 2.184 30 40 DEEB Cn1cc(CCC(=O)N[C@H](C#N)c2cccc(Cl)c2)cn1 69744578 ZFAPZZDFWUKZAA-CQSZACIVSA-N 302.765 2.387 30 40 DEEB CC(C)n1cc(C#N)c(NS(=O)(=O)Cc2ccccc2)n1 95977523 VPDNUTJRSABBLL-UHFFFAOYSA-N 304.375 2.278 30 40 DEEB CCO[C@H]1C[C@](O)(CNC(=O)C2(C#N)CCCCC2)C1(C)C 191735624 HIULHPGZDRPOKB-GUYCJALGSA-N 308.422 2.143 30 40 DEEB CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NCC#Cc1ccccc1 96499693 NFSDWRXUAQJZGV-IRXDYDNUSA-N 300.402 2.231 30 40 DEEB C=CC[C@H](CC)NC(=O)N[C@H]1CCCN(c2ccnn2C)C1 252488200 INHYOHAQXPPFLB-KBPBESRZSA-N 305.426 2.043 30 40 DEEB N#CCC[C@H](C#N)CN1CCN(C(=O)c2ccccc2F)CC1 40497408 IEZJTNRDRGGHTG-CQSZACIVSA-N 314.364 2.027 30 40 DEEB Cc1csc(C2=C(N)N(c3ccc(F)cc3F)CC2=O)n1 13686279 YUWMDYQNYXHYCN-UHFFFAOYSA-N 307.325 2.446 30 40 DEEB COc1ccccc1-c1nc(/C(O)=N/S(C)(=O)=O)cs1 57740159 ULYBLJLVVWTBEU-UHFFFAOYSA-N 312.372 2.083 30 40 DEEB COc1ccc(CN2CCN(c3ncccc3C#N)CC2)cc1 15142198 HXLWXGZCJPJJCQ-UHFFFAOYSA-N 308.385 2.284 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1 7052154 LDUURGULHGZJBA-UHFFFAOYSA-N 316.338 2.130 30 40 DEEB C[C@@H]([C@@H](C)NCCC(=O)Nc1sccc1C#N)n1cccn1 69659103 IXSLVRIXGMCLLW-NEPJUHHUSA-N 317.418 2.384 30 40 DEEB CCOC(=O)c1ccc(C/C(=N/O)c2ccc(O)cc2O)o1 18167244 FXMZORIQNOXYIA-VBKFSLOCSA-N 305.286 2.289 30 40 DEEB biogenic COCCNC(=O)[C@H](CC(C)C)Nc1cccc(F)c1C#N 89856468 IQHLOMOOWWVMNG-HNNXBMFYSA-N 307.369 2.287 30 40 DEEB CNC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N 35313602 SVVHBFOXAXAYAT-UHFFFAOYSA-N 313.430 2.229 30 40 DEEB COC(=O)c1ccc(C(=O)OC)c(-c2ccc(/C=N/O)o2)c1 216772223 YWIXGQDMSCCKPC-LZYBPNLTSA-N 303.270 2.328 30 40 DEEB S=C(NCc1ccccc1)N/N=C\c1ccc2c(c1)OCO2 33404372 BCZXDIFWCJWZDG-ZDLGFXPLSA-N 313.382 2.414 30 40 DEEB CN(c1ccccc1)S(=O)(=O)c1ccc(OCC#N)cc1 226104870 JKNQBOGPAOFXOU-UHFFFAOYSA-N 302.355 2.414 30 40 DEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)Cc1ccccc1 96041519 CJZBVWQPZRVEHL-LZLYRXPVSA-N 301.386 2.190 30 40 DEEB CC[C@H](CN/C(=N/C)NCc1ccon1)Oc1ccccc1 95965034 WTNWFXZOIMYYBG-CQSZACIVSA-N 302.378 2.197 30 40 DEEB CN(CC(=O)NC1CC1)c1ccc(Br)cc1C#N 97083763 HSXBSTNEWISTJI-UHFFFAOYSA-N 308.179 2.036 30 40 DEEB CC(C)(C)NC(=O)[C@H]1CCN(c2ncc(C#N)cc2Cl)C1 1889070268 LLMDXYOOYGOVBF-NSHDSACASA-N 306.797 2.348 30 40 DEEB N#CC1(NS(=O)(=O)c2ccc(F)cc2F)CCCCC1 40215459 QJGJTNAWZJJGQB-UHFFFAOYSA-N 300.330 2.470 30 40 DEEB C#C[C@@](C)(CC)NC(=O)c1cc2ncc(Br)cn2n1 1421405 MRGNBIZIRGAQCO-ZDUSSCGKSA-N 321.178 2.024 30 40 DEEB Clc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)nn1 4871632 QTBBVIDHFMXFAU-GZTJUZNOSA-N 317.780 2.413 30 40 DEEB COC(=O)CCN(Cc1ccc(C#N)cc1)C[C@H]1CCCO1 71908326 PMYSQYQQXZNBQF-MRXNPFEDSA-N 302.374 2.102 30 40 DEEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccncc1)C2 96050020 KRYQEHPXSABCFU-GOSISDBHSA-N 313.401 2.255 30 40 DEEB C=C(C)CN1CCC(NC(=O)N[C@H]2COc3ccccc32)CC1 71879837 NJOUNBKAOQHEFV-INIZCTEOSA-N 315.417 2.460 30 40 DEEB COc1cc(C(=O)/C=C/c2cccnc2)ccc1OCC(=O)O 7621566 RZKGIQLLQMPBSH-GQCTYLIASA-N 313.309 2.450 30 40 DEEB C=CCN1CC2(CCN(Cc3cccs3)CC2)OCC1=O 96201362 PTTBWHNHFDADHU-UHFFFAOYSA-N 306.431 2.128 30 40 DEEB CC(C)c1cc(/C(O)=N/S(=O)(=O)CC2CCCC2)n(C)n1 96446431 UXPDNYYBIXJSBV-UHFFFAOYSA-N 313.423 2.368 30 40 DEEB N#Cc1ccc(CN2CCC[C@@H](NC(=O)C3CC3)C2)c(F)c1 1006533022 YRFCTRKUYSVRSW-OAHLLOKOSA-N 301.365 2.188 30 40 DEEB C=CC/N=C1\S[C@H](CC)C(=O)N1S(=O)(=O)c1ccccc1 4426551 MLGWVPODBLLNEA-DKASORFFSA-N 324.427 2.271 30 40 DEEB Cc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)o1 7942586 SNNUINSHIJYIDG-RIYZIHGNSA-N 323.330 2.117 30 40 DEEB N#Cc1cccnc1N1CCC(c2nnc3ccccn23)CC1 26759967 REKRNBHRQOIBKK-UHFFFAOYSA-N 304.357 2.380 30 40 DEEB Cc1cccc(NC(=O)CO/N=C(\N)Cc2csc(C)n2)c1 44979174 YOMRZSDTDOXTDR-UHFFFAOYSA-N 318.402 2.230 30 40 DEEB CC1(C)C[C@@]2(C)O[C@H]2[C@]2(N3CCOCC3)[C@@H]1C2(Cl)Cl 100019851 LENBNQSXDZTTGX-FPQZTECRSA-N 306.233 2.449 30 40 DEEB CCOc1ccccc1/C=C/C(=O)[C@H]1C(=O)C=C(C)OC1=O 3543705 KQCWJLMIWZLNTL-FDMDGMSGSA-N 300.310 2.314 30 40 DEEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccc(Br)cc1 3947143 XXFBGHMWQOGGFF-VIZOYTHASA-N 322.166 2.072 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H](n2ccnc2)C1 69895685 ITRWACUUEKJHSK-HOCLYGCPSA-N 324.384 2.386 30 40 DEEB N#Cc1c[nH]c(C(=O)N2CCOC[C@H]2CC(=O)c2ccccc2)c1 95965363 SVQHLBXGHNUZHY-OAHLLOKOSA-N 323.352 2.000 30 40 DEEB Cc1ccc(-c2csc(NC(=O)Cn3cnc(C#N)n3)n2)cc1 21914133 PCMYMBAASCNEKG-UHFFFAOYSA-N 324.369 2.220 30 40 DEEB N#Cc1cccnc1NCCOC(=O)c1scnc1Cl 78984969 PZHJBLDPQRDGPO-UHFFFAOYSA-N 308.750 2.332 30 40 DEEB Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@H](C2CC2)C(F)(F)F)C1 329329503 LBTWSEZMUDXPIM-GHMZBOCLSA-N 316.327 2.464 30 40 DEEB Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@@H](C2CC2)C(F)(F)F)C1 329329504 LBTWSEZMUDXPIM-MNOVXSKESA-N 316.327 2.464 30 40 DEEB C#CCOc1ccccc1CN(C)C(=O)c1cccc(OC)n1 97227468 XMPVSPJBLYVQRP-UHFFFAOYSA-N 310.353 2.374 30 40 DEEB C=CCNC(=S)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 16138373 SVFCDPBGOSSBFI-UHFFFAOYSA-N 316.430 2.027 30 40 DEEB N#Cc1ccc(S(=O)(=O)N2CCc3sccc3C2)cc1 14101358 SUKRLBAFEHVRHE-UHFFFAOYSA-N 304.396 2.367 30 40 DEEB CC(C)NC(=O)[C@@H]1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1 1565555615 LVGJFAIIVNKGQO-QKDCVEJESA-N 317.433 2.080 30 40 DEEB CC[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1 40528063 DAKWXYXPMVSTKN-LLVKDONJSA-N 314.794 2.011 30 40 DEEB C#CCN1C[C@H](C)[C@@](O)(P(=O)(OCC)OCC)C[C@H]1C 20677065 YQHKTBCGKFOUQO-MJBXVCDLSA-N 303.339 2.305 30 40 DEEB CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2cnccn2)s1 1348980 FPPTYVDLYIBKCI-UHFFFAOYSA-N 322.353 2.143 30 40 DEEB C=CCNC(=O)CSc1nnc(-c2ccc(F)cc2)n1C 3519453 SKSLCDIRBVWVDP-UHFFFAOYSA-N 306.366 2.016 30 40 DEEB CCCCCCN/C(N)=N/Cc1cccc(Cn2cncn2)c1 69658103 PKOMACLBFZRNDF-UHFFFAOYSA-N 314.437 2.311 30 40 DEEB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1 69741547 HSECFIWYSWNCDP-ZIAGYGMSSA-N 323.396 2.378 30 40 DEEB Cc1cc2cc(C(=O)NS(=O)(=O)CCCC#N)oc2cc1C 124911413 BRUCESWOWQVPKP-UHFFFAOYSA-N 320.370 2.413 30 40 DEEB Cc1c(C(=O)/C=C/c2csnn2)nnn1-c1ccc(F)cc1 79083133 ISNNPLSEKLPULG-QPJJXVBHSA-N 315.333 2.462 30 40 DEEB CN(C(=O)C[C@@H]1Sc2ccccc2NC1=O)C1(C#N)CCC1 58356577 DRRKQGFNUQHMKU-ZDUSSCGKSA-N 315.398 2.394 30 40 DEEB C[C@](C#N)(NC(=O)COC(=O)c1cc2ccccc2[nH]1)C1CC1 5037143 JTZYNPXYMFGYPE-QGZVFWFLSA-N 311.341 2.133 30 40 DEEB C#CC[C@H](OC(=O)c1cc(N2CCNC2=O)ccc1F)C1CC1 79024025 VWMZETQBRWYLGK-HNNXBMFYSA-N 316.332 2.314 30 40 DEEB CCc1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1CC 9369286 FMGBWJQLFSJNSS-UHFFFAOYSA-N 315.402 2.463 30 40 DEEB COc1cc(C#N)ccc1OCc1nc2ccccc2n(C)c1=O 97201100 MGIZAROTPIGPMC-UHFFFAOYSA-N 321.336 2.393 30 40 DEEB O=C(CNC(=O)OCc1ccccc1)NCC#Cc1ccccc1 67142624 MPJQORFZVHSPIJ-UHFFFAOYSA-N 322.364 2.081 30 40 DEEB C[C@@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H](O)c1ccc(F)c(F)c1 84059977 MKIWMUPGHXASQN-XLKFXECMSA-N 305.284 2.016 30 40 DEEB CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl 72281855 GPRHHEHWJLXQBU-WRWORJQWSA-N 314.172 2.199 30 40 DEEB C#CC[C@H](NC(=O)Nc1ccc(SC)c(Cl)c1)C(N)=O 95942676 VITRCGKPSMJSDZ-JTQLQIEISA-N 311.794 2.061 30 40 DEEB C=CCOc1ccc(/C=C2\SC(NC(C)=O)=NC2=O)cc1 409025348 UKVRLDAINHLCIJ-LCYFTJDESA-N 302.355 2.358 30 40 DEEB CCn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1 225870642 FKOTVHLYHYJBEP-UHFFFAOYSA-N 313.380 2.428 30 40 DEEB C=CCN1C(=O)COC2(CCN(Cc3ccoc3)CC2)[C@H]1C 96062232 LZVBJHZXCGDFSX-CQSZACIVSA-N 304.390 2.048 30 40 DEEB Cc1nccc(C/N=C(/O)N2CC=C(C(F)(F)F)CC2)n1 330467759 JSPJNQWYTIGYOZ-UHFFFAOYSA-N 300.284 2.393 30 40 DEEB CSC[C@H]1CCN([C@H]2CCN(c3sccc3C#N)C2=O)C1 245338909 PFFKPUXKEPRSEO-AAEUAGOBSA-N 321.471 2.410 30 40 DEEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC 8254388 NKPZAYIMNUUPJK-HNNXBMFYSA-N 304.346 2.311 30 40 DEEB Cc1ccc(OC[C@H]2CCN(C(=O)c3cccc(C#N)c3)C2)nn1 1888864383 ZRMXQHMZDLXTPD-HNNXBMFYSA-N 322.368 2.198 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc1 100058651 VKSJUYUXEFCNPJ-MAHBWCMMSA-N 322.364 2.226 30 40 DEEB O=C(NOC(=O)c1ccc(Cl)cc1Cl)c1csnn1 1387637 GUJZTFNPUWUJEN-UHFFFAOYSA-N 318.141 2.347 30 40 DEEB Cc1cc(CSc2ncccc2C(=O)N[C@H](C)C#N)no1 58018301 YSZWLNSAZKRMNE-SECBINFHSA-N 302.359 2.312 30 40 DEEB N#Cc1ccccc1N1CCCN(C(=O)C[C@@H]2CCCO2)CC1 46850644 KLXXQGYOKBZZQC-INIZCTEOSA-N 313.401 2.166 30 40 DEEB COc1ccc2c(c1)CCN1C3=C(C(=O)C[C@H]21)C(=O)O[C@@H](C)C3 4028577 DLRWZZDTKVAZAC-IINYFYTJSA-N 313.353 2.157 30 40 DEEB biogenic C=CCNC(=O)CN1CCc2cc(Br)sc2C1 90654317 PZHXTSHKPXNBAJ-UHFFFAOYSA-N 315.236 2.171 30 40 DEEB COCc1nccc([C@@H]2CCCN(c3ccc(C#N)cn3)C2)n1 89420483 DXBQLTXSLIKBDK-CQSZACIVSA-N 309.373 2.274 30 40 DEEB COc1ccc([N+](=O)[O-])cc1/C=N/Nc1ncccc1[N+](=O)[O-] 409107268 QLSDOECLFWVWFZ-OVCLIPMQSA-N 317.261 2.353 30 40 DEEB COc1cc(C#N)ccc1OCCN1CCC[C@@H]1CCCO 77655397 CBWQFLXGPQRXSJ-OAHLLOKOSA-N 304.390 2.183 30 40 DEEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccccc2F)CC1 70462115 SBCRXFIPPUBDMJ-UHFFFAOYSA-N 324.359 2.242 30 40 DEEB C=CCN1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)NC1=S 219967131 ZGRBGHUEFLHFQK-SOFGYWHQSA-N 312.803 2.214 30 40 DEEB Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C#N 72223647 KGMKHEXTINGKKX-UHFFFAOYSA-N 302.378 2.319 30 40 DEEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(C)cc1 218360419 UNTITUHUSQOYNZ-JYJNAYRXSA-N 307.415 2.442 30 40 DEEB Cc1n[nH]cc1C/N=C(/O)N1CCC(c2nccs2)CC1 328870829 PQXHFJRUCHWHLZ-UHFFFAOYSA-N 305.407 2.468 30 40 DEEB Cc1noc(C)c1S(=O)(=O)/N=C(\O)c1cccc2cc[nH]c12 96441804 VVTSNCTVJBYIFN-UHFFFAOYSA-N 319.342 2.466 30 40 DEEB CCc1cnc(OC2CCN(c3cccnc3C#N)CC2)nc1 1776008096 YKQXECPVILIGKZ-UHFFFAOYSA-N 309.373 2.353 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)C[C@@H]1CCS(=O)(=O)C1 58380091 CHQVLTDONAWKKN-INIZCTEOSA-N 321.442 2.069 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 203804 XXTWPKGGGJWCOJ-AWEZNQCLSA-N 313.353 2.459 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccn2)CC1 40474137 LJLBZCQRRAUODR-UHFFFAOYSA-N 323.356 2.184 30 40 DEEB CCOC(=O)[C@@H](Sc1nc2c(cc1C#N)CCCC2)C(C)=O 4451120 IUZXAZYAACBKDD-AWEZNQCLSA-N 318.398 2.445 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(OC2CCCCC2)c1 102740681 LGWRJYQMKJEESB-HNNXBMFYSA-N 300.358 2.467 30 40 DEEB O=C1Nc2ccccc2/C1=N/NC(=S)N1CCCCCC1 3593162 HCKBGIKKVFWEOC-UHFFFAOYSA-N 302.403 2.093 30 40 DEEB C=CCn1c(C)cc(C(=O)CSc2nc(N)cc(N)n2)c1C 3510239 IODXSYPGFLNICS-UHFFFAOYSA-N 317.418 2.220 30 40 DEEB CCCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1OC 20636141 ADPKFAABIRWZLC-UHFFFAOYSA-N 308.345 2.206 30 40 DEEB Cc1cc2ncn(C[C@H](O)CN(C)C[C@@H](C)C#N)c2cc1C 65462351 KITHJYFRUZBWCM-SWLSCSKDSA-N 300.406 2.106 30 40 DEEB CC(C)N1CCCC[C@@H]1C(=O)Nc1ccn(CCCC#N)n1 95404323 LJOXNEWQHRGMBC-CQSZACIVSA-N 303.410 2.388 30 40 DEEB N#Cc1cc(N2CCN(C[C@@H]3CCCO3)CC2)c2ccccc2n1 96453199 FEOJPNBZFZFRHJ-INIZCTEOSA-N 322.412 2.407 30 40 DEEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F 252477333 MFQXQMJAFBNILM-YNEHKIRRSA-N 306.312 2.302 30 40 DEEB O=S1(=O)CC[C@@H](N(/N=C\c2ccco2)c2ccccc2)C1 5707082 OMBBJJFKSXBTLX-VQCBNXJZSA-N 304.371 2.307 30 40 DEEB CCCOc1ccc(/C=N/Nc2cc(OC)ncn2)c(O)c1 4595663 IYQKGIDIGABMOL-GIJQJNRQSA-N 302.334 2.426 30 40 DEEB CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 25294008 WJHFYSYDPVQDIH-UHFFFAOYSA-N 313.401 2.279 30 40 DEEB C=CCNC(=O)CSC(=S)N1CCc2ccccc2C1 215694792 RQXJSMCOCLBSEC-UHFFFAOYSA-N 306.456 2.365 30 40 DEEB C#CCSc1nnc(CC(OC)OC)n1-c1ccccc1 3189654 HZVPKDUCCBYWLM-UHFFFAOYSA-N 303.387 2.154 30 40 DEEB CN/N=C/c1cc(Br)cc(Br)c1O 3275918 ACZDGDQUPRSSQL-UUILKARUSA-N 307.973 2.471 30 40 DEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@@H]1c1cnn(C)c1 69971552 GMKWVCMDHQTWCQ-SUMWQHHRSA-N 324.384 2.423 30 40 DEEB C[C@H]1CCCC[C@H]1OCC/N=C(/N)NCCc1ccccn1 72272489 SQHYQJQLOMZPAA-GOEBONIOSA-N 304.438 2.124 30 40 DEEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@@]2(N)C#N)cc1 218044793 RUWGGRWSZFLMLO-BBWFWOEESA-N 312.394 2.156 30 40 DEEB Cc1csc([C@@H](C#N)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n1 78556475 MKBYASVJFVHAIP-STQMWFEESA-N 317.414 2.276 30 40 DEEB Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 250918825 LFFURAXKHGZUOD-FIPHRYKZSA-N 322.364 2.088 30 40 DEEB Cn1cc(B2OC(C)(C)C(C)(C)O2)c2cc([N+](=O)[O-])ccc21 212505691 YGURGQQXRJHHKZ-UHFFFAOYSA-N 302.139 2.386 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)C31CC1 5027863 DOMONBMECHFZQX-GEEKYZPCSA-N 304.349 2.255 30 40 DEEB N#Cc1ccc(N2CCC(Oc3ccn4nccc4n3)CC2)nc1 2298212787 NNGOPXLNSOXGTN-UHFFFAOYSA-N 320.356 2.044 30 40 DEEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc[n+]([O-])c1 32900395 KXHSZIVASVMQGN-UHFFFAOYSA-N 320.270 2.120 30 40 DEEB CN(CC(=O)NCCC#N)Cc1ccccc1N1CCCCC1 44889357 CMFSCUCMVCZKRO-UHFFFAOYSA-N 314.433 2.139 30 40 DEEB C=CCNC(=O)[C@@H](C)Sc1nc(O)c2cc(F)ccc2n1 58290461 WMXWRDBUKPWEDT-MRVPVSSYSA-N 307.350 2.257 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccc2c(c1)OCO2 3514016 ITOANJREILKUAV-GFCCVEGCSA-N 324.336 2.371 30 40 DEEB COC(=O)c1sccc1NS(=O)(=O)c1ccccc1C#N 9116219 YEUKPAKSMOIRGB-UHFFFAOYSA-N 322.367 2.207 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C/c2cccs2)cc1 6155709 IGLPUDFZZVXKOO-GXDHUFHOSA-N 310.400 2.459 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)c2ncnc3[nH]ccc23)c1 95429744 CPKHSGBPJCXPHT-UHFFFAOYSA-N 305.341 2.014 30 40 DEEB N#Cc1c(CCCNc2ccnc(-c3ccccc3)n2)n[nH]c1N 69816763 ZVQQPCIUQRQCEY-UHFFFAOYSA-N 319.372 2.365 30 40 DEEB CNc1cc(N2CCC[C@H]2CNCc2cccc(C#N)c2)ncn1 75128726 GSRXOBGSAQCQEH-INIZCTEOSA-N 322.416 2.149 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(Br)cc1 218211120 XHHRRKXICWQSCH-GRYCIOLGSA-N 317.204 2.165 30 40 DEEB N#Cc1cc(Cl)ccc1N1CCC[C@@H](N2CCNC2=O)C1 79311246 MKMUCTIAKZRXNC-CYBMUJFWSA-N 304.781 2.206 30 40 DEEB C[C@H]1CN(C(=O)c2ccnc(C#N)c2)c2ccccc2N(C)C1=O 526998280 JKBFNTSWJLYLIX-LBPRGKRZSA-N 320.352 2.213 30 40 DEEB N#Cc1ccc(O)c(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1 96450061 RHSPMGRRUPDUHB-UHFFFAOYSA-N 309.325 2.083 30 40 DEEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 5483633 HBJPTSXQBXCFCE-CQSZACIVSA-N 308.293 2.381 30 40 DEEB C=CCn1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O 5860873 CEMJUXONRZOHBU-UHFFFAOYSA-N 314.728 2.496 30 40 DEEB N#Cc1cc(Br)cn(C[C@@H]2C[C@H]3CC[C@H]2O3)c1=O 522117843 ABHALESUIZQGTI-MVWJERBFSA-N 309.163 2.050 30 40 DEEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N2 2601632 QPTIYIKYYRTTQG-CYBMUJFWSA-N 303.343 2.121 30 40 DEEB C#Cc1cccc(N(Cc2ccccc2)C(=O)Cn2ccnn2)c1 79020126 DBBLMEHJNZTTCF-UHFFFAOYSA-N 316.364 2.493 30 40 DEEB C#CCOc1ccc(CCNC(=O)c2cccnc2S)cc1 58223194 LKQMHXPZYDMYRC-UHFFFAOYSA-N 312.394 2.355 30 40 DEEB C/N=C1/S/C(=C/c2ccc(N3CCOCC3)cc2)C(=O)N1C 4687955 FJEAEPPOWLTHQM-YYFCYBIDSA-N 317.414 2.055 30 40 DEEB C=CCOC[C@@H]1CCC[C@@]12CN(c1ncc(C)cn1)CCO2 96159893 LFAWCBMXCOMLTC-DOTOQJQBSA-N 303.406 2.363 30 40 DEEB COc1ccccc1OCC#CCNC(=O)c1cccc(C#N)c1 90610400 CNUVDDCXDBVYNP-UHFFFAOYSA-N 320.348 2.379 30 40 DEEB CC(C)=N/N=C1\S[C@H](CC(=O)O)C(=O)N1Cc1ccccc1 1466315 OEHNDTPTUSSVGQ-UWENYHRYSA-N 319.386 2.357 30 40 DEEB C[C@H]1C[C@@H]1c1ccc(CN(CC(=O)NCCC#N)C2CC2)o1 30152639 ZIOMQKATQSWKIT-WFASDCNBSA-N 301.390 2.397 30 40 DEEB C#CCNC(=O)CN(Cc1ccc(Br)cc1)C1CC1 32825404 NAUISEZSEARHKY-UHFFFAOYSA-N 321.218 2.163 30 40 DEEB O=C1C(Cl)=C(N2CCC(C(=O)O)CC2)C(=O)c2ccccc21 549878 IDNPIBRUVOVNQA-UHFFFAOYSA-N 319.744 2.313 30 40 DEEB COc1ccccc1CNC(=O)C[n+]1ccc2ccccc2c1 3301985 YKPKHEUVKCKJFW-UHFFFAOYSA-O 307.373 2.452 30 40 DEEB Cc1ccc(NC(=O)CN(C)CCOc2ccccc2C#N)nc1 69014135 LRLVYLMQEOHRHU-UHFFFAOYSA-N 324.384 2.211 30 40 DEEB COC(=O)[C@]12CCC[C@H]1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C2 97145499 WSCIHHSEPBEEHO-LRDDRELGSA-N 315.329 2.246 30 40 DEEB C=CCN(CC=C)C(=O)CN1CCC(N2CCCCC2)CC1 26439323 GCAUIFANNNFRHQ-UHFFFAOYSA-N 305.466 2.137 30 40 DEEB COc1cc(C#N)ccc1OCCn1ccnc1-c1cnccn1 77491414 UOAYOAYJKWXWOC-UHFFFAOYSA-N 321.340 2.299 30 40 DEEB C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)o1 72241096 FXKHXLHKBKSXPO-HNNXBMFYSA-N 302.374 2.280 30 40 DEEB C[C@H]1C[C@H](C)CN(C2=NC(=O)[C@H](C#N)C3(CCCCC3)N2)C1 37065711 ZIHPNPDQCDULFX-IHRRRGAJSA-N 302.422 2.293 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccn1C)C2 96039629 XMOJRAGTUYDRBJ-FUHWJXTLSA-N 318.417 2.239 30 40 DEEB N/C(=N/OCC(=O)N1CCC(c2ccccc2)=N1)C1CCCC1 60741912 ZNNWSBBEMFHQGO-UHFFFAOYSA-N 314.389 2.102 30 40 DEEB CC1(C)OB(c2ccc3c4c2CCCN4CCO3)OC1(C)C 200782441 YMEYUNHJYSZFCR-UHFFFAOYSA-N 301.195 2.131 30 40 DEEB COCc1c(C#N)c(NCc2ccccn2)nc(C)c1[N+](=O)[O-] 20790147 PDWHRSMZFDGBHJ-UHFFFAOYSA-N 313.317 2.323 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccc(C)cc2C)n1 103707970 HAHSUXPEDZJNJF-GFCCVEGCSA-N 313.382 2.495 30 40 DEEB C[C@H]1CN(C(=O)[C@H](C)Nc2ccc(CC#N)cc2)C[C@@H](C)O1 12542943 XMZMLWJECCSZAF-MJBXVCDLSA-N 301.390 2.189 30 40 DEEB N#Cc1ncn(CC(=O)Nc2cccc3ccccc23)c1C#N 97235159 YINOOISPKCEASE-UHFFFAOYSA-N 301.309 2.418 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)Cc1ccccc1 8300024 PXAZQVMTQBEHMO-YESZJQIVSA-N 320.458 2.002 30 40 DEEB biogenic,in-vitro CC(=O)c1cc(/C(O)=N/S(=O)(=O)C2CCCCC2)n(C)c1 58070974 WTXHOMQUELUUNZ-UHFFFAOYSA-N 312.391 2.195 30 40 DEEB C[C@H](O)CNC(=O)c1cccc(OCc2ccccc2C#N)c1 72020938 WZWIBAZAINNLAQ-ZDUSSCGKSA-N 310.353 2.248 30 40 DEEB N#Cc1cccc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 69845173 NZJFQWOOHMSUNB-QGZVFWFLSA-N 319.364 2.089 30 40 DEEB N#Cc1ccccc1OCCN1CCN(Cc2cccnc2)CC1 95977246 RWMKRIFZSUYWQF-UHFFFAOYSA-N 322.412 2.150 30 40 DEEB N#Cc1ccc(C(=O)Nc2c[nH]cc(Br)c2=O)cc1 89990655 XKXBVBAZWPOXNU-UHFFFAOYSA-N 318.130 2.261 30 40 DEEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCCN(CC4CC4)C3)C2)n1 96048327 UIPBQCKBNYAUGN-WMZOPIPTSA-N 312.417 2.399 30 40 DEEB N#CCCN(C[C@@H](O)c1ccc(F)c(F)c1)C1CCOCC1 96421154 XXDSAOHKHUOWGN-MRXNPFEDSA-N 310.344 2.393 30 40 DEEB Cc1cc([C@@H]2CCCN2c2ncnc3c2cnn3CCC#N)no1 97200271 DJFGPJITSGPWEK-AWEZNQCLSA-N 323.360 2.378 30 40 DEEB COCCN(C(=O)c1ccnc(N(C)C)c1)c1ccc(C#N)cc1 96425378 SWYQLVONBNEKPT-UHFFFAOYSA-N 324.384 2.312 30 40 DEEB N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)C2CCC2)cc1 65610379 ONCRXUSWPVTVHC-AWEZNQCLSA-N 315.398 2.198 30 40 DEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Cl)cc2Cl)N1C 5602232 IAIBEIFGSUEZLB-WZUFQYTHSA-N 312.156 2.298 30 40 DEEB N#Cc1cnc(N2CCC[C@@H](NC(=O)C3CC3)C2)c(Cl)c1 1058097144 LMQRWVLWFKGAOG-GFCCVEGCSA-N 304.781 2.102 30 40 DEEB CC(C)[C@H](C#N)NS(=O)(=O)c1ccc(Br)cc1 79846627 PUNLABDJZRLRNW-NSHDSACASA-N 317.208 2.276 30 40 DEEB CCCCCCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C 3132763 NMLWWOSVQFXMOT-UHFFFAOYSA-N 310.423 2.073 30 40 DEEB Cc1cccc(OCCC(=O)N[C@@H](C#N)[C@H]2CCOC2)c1C 58312913 CGLIUMJJKXLIBA-GJZGRUSLSA-N 302.374 2.117 30 40 DEEB COc1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1 3474591 IOMRFFADMQYBPI-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB CCn1c(NC(=O)c2cnc(C)cn2)nc2cc(C#N)ccc21 95449934 HMWBHUMABBGSEA-UHFFFAOYSA-N 306.329 2.279 30 40 DEEB CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2ccc(C)cc2[nH]c1=O 4864476 BIZFAFVLKPNNBX-OAHLLOKOSA-N 311.341 2.053 30 40 DEEB N#CC1(c2ccccc2)CCN(c2cc(CCN)ncn2)CC1 67884933 CXLXBHROXKVPEZ-UHFFFAOYSA-N 307.401 2.040 30 40 DEEB N/C(=N\Cc1cccc(C(=O)N2CCCC2)c1)NCC1CCC1 69808798 PNQNXQVERXGSGB-UHFFFAOYSA-N 314.433 2.127 30 40 DEEB C[C@H]1C[C@H](C)CN(C(=O)CO/N=C(/N)Cc2ccc(F)cc2)C1 95959079 PJMHGKLESJKPMQ-STQMWFEESA-N 321.396 2.162 30 40 DEEB C[C@@H](/C(O)=N/S(C)(=O)=O)N1CCC(Cc2ccccc2)CC1 97142065 NWMNIQRQJXXAAF-ZDUSSCGKSA-N 324.446 2.246 30 40 DEEB N#Cc1cccnc1NC[C@@H]1CCN(Cc2nnc(C3CC3)o2)C1 65474181 NPGMLSRBRMGBRY-LBPRGKRZSA-N 324.388 2.148 30 40 DEEB CCN(C[C@@H](C)C#N)S(=O)(=O)c1ccc(OC)c(F)c1C 96501583 QXSXIECNHHGOAR-JTQLQIEISA-N 314.382 2.313 30 40 DEEB C=CCNC(=O)c1ccc(N[C@@H]2c3ccccc3C[C@@H]2O)nc1 80584197 AZJPZGWFMPUSPA-DOTOQJQBSA-N 309.369 2.068 30 40 DEEB O=C1C=C/C(=N\Nc2ccc3c(c2)OCCO3)c2cccnc21 100525449 AHEHDXVPCOMXLL-DEDYPNTBSA-N 307.309 2.422 30 40 DEEB CCCn1nnnc1/N=C(\O)c1cc([N+](=O)[O-])ccc1Cl 569559 JMSQITAOXFEELC-UHFFFAOYSA-N 310.701 2.281 30 40 DEEB N#Cc1ccc(CSc2nnc(-c3ccncc3)n2N)cc1 16755872 TVHPCAVKFBYIIZ-UHFFFAOYSA-N 308.370 2.218 30 40 DEEB C#C[C@](C)(CC)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 94511 OYPFFIYEIIQZGT-MRXNPFEDSA-N 314.297 2.233 30 40 DEEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2c(c1)OCO2 533028 LRVCUKXJBKDYET-FBCYGCLPSA-N 309.329 2.297 30 40 DEEB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2C#N)n(CCC#N)n1 58226675 PSTKXWHSTSTAST-ZDUSSCGKSA-N 323.356 2.383 30 40 DEEB N#CCCN(CCC#N)C(=O)CSC[C@H](O)c1ccccc1 58264264 DNUPGQJTBBEELR-HNNXBMFYSA-N 317.414 2.109 30 40 DEEB N/C(=N\OC(=O)COc1cccc2ccccc12)c1cccnc1 5044416 ZNVYBLGOYQTRRY-UHFFFAOYSA-N 321.336 2.477 30 40 DEEB C#CCC(C)(C)OC[C@H](O)CN1C(C)(C)CC(O)CC1(C)C 28295185 JLZJYRFZMFVWDC-OAHLLOKOSA-N 311.466 2.180 30 40 DEEB N#Cc1c(CN2CCC(C(=O)NC3CC3)CC2)cn2ccccc12 71818431 BGSYUAWKNUJELK-UHFFFAOYSA-N 322.412 2.302 30 40 DEEB COc1cc(C#N)ccc1OC[C@@H](O)COc1ccc(C#N)cc1 8708207 CKEULJDUUWYXEZ-HNNXBMFYSA-N 324.336 2.257 30 40 DEEB N#Cc1cccc(C(=O)Nc2ccccc2CN2CCNC2=O)c1 96495937 JYFHHHBKHABSOQ-UHFFFAOYSA-N 320.352 2.336 30 40 DEEB Cc1ccc(N2CCN(/N=C3/C(=O)Nc4ccccc43)CC2)cc1 3172100 LNSBSKHUQFWKEV-UHFFFAOYSA-N 320.396 2.473 30 40 DEEB C=C(C)C(=O)N1CCC[C@@]2(CCCN(c3ncccn3)C2)C1 2056223498 OQNHOYIPLQVSBU-QGZVFWFLSA-N 300.406 2.262 30 40 DEEB C=CCOc1ccc(C(=O)N2CCO[C@@H]3[C@@H]2CC[C@H]3OC)cc1 2055745906 OWIMIQUDSFLEPN-GVDBMIGSSA-N 317.385 2.270 30 40 DEEB COc1cccc(/C=C/c2nc(C#N)c(N3CCNCC3)o2)c1 21799859 DRKBORJDVCZSDN-AATRIKPKSA-N 310.357 2.135 30 40 DEEB CC1(C)[C@@]2(C)NC(=O)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccccc1)O2 100242319 HBWAGIMAEVTXFZ-QANKJYHBSA-N 320.352 2.174 30 40 DEEB C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NC(N)=O 3322338 QPHLVPLBSUFYIV-LLVKDONJSA-N 309.325 2.187 30 40 DEEB C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2 57279947 MAXFYIACHXHINK-UHFFFAOYSA-N 320.414 2.279 30 40 DEEB N#CCCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 3632214 GKPZCVFIWQLLDN-UHFFFAOYSA-N 305.337 2.396 30 40 DEEB CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 65611599 BFWILFVYRPFNER-BXUZGUMPSA-N 317.414 2.444 30 40 DEEB N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccncc1 4860295 UTMSZYNRSHPMSC-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB C=C(C)Cc1c(C)nn(CCC(=O)N[C@@H](CO)C(C)C)c1C 504506785 NOOHMWPNIJEMBW-INIZCTEOSA-N 307.438 2.142 30 40 DEEB COC(=O)c1ccccc1NCC(=O)NC1(C#N)CCCCC1 9466369 CZASWIZRTADRCU-UHFFFAOYSA-N 315.373 2.228 30 40 DEEB CN(/C(N)=N/C[C@@H]1CCCCN1C(=O)OC(C)(C)C)C1CC1 225574391 WUAFONFOJKSHKZ-ZDUSSCGKSA-N 310.442 2.185 30 40 DEEB CC(C)CNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 218573365 CTSKTNIWIXSVKC-UHFFFAOYSA-N 303.211 2.372 30 40 DEEB N#Cc1cnc(N2CCC(N3CCC[C@@H]3CO)CC2)c(Cl)c1 1776001401 QOLYWYRZDYOGGO-CQSZACIVSA-N 320.824 2.032 30 40 DEEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccccn2)c1C 6350257 AXJCQQTZIYXJSU-VCHYOVAHSA-N 301.419 2.307 30 40 DEEB CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 13715437 RDLSPYUMUFHJHH-UHFFFAOYSA-N 307.353 2.441 30 40 DEEB Cc1nc(SCC(=O)NC[C@H]2CCCO2)c(C#N)c(C)c1C 7060289 IJBKGJZTTCZEHC-CYBMUJFWSA-N 319.430 2.266 30 40 DEEB C=CCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)C1CCCC1 57262963 SQQFRGMBSWAHAG-UHFFFAOYSA-N 314.385 2.465 30 40 DEEB N#Cc1ccc(C(F)(F)F)nc1NCC1(C(N)=O)CCCC1 72286180 ZJUADWCWDYAYCV-UHFFFAOYSA-N 312.295 2.430 30 40 DEEB O=C1NN=C[C@@H]1CCC/N=C\c1cc(Br)ccc1O 100457951 UDFIUIDTCIVMIF-KLLFSAEGSA-N 324.178 2.086 30 40 DEEB N#Cc1ncn(CC(=O)N[C@@H](c2ccccc2)c2cccs2)n1 14144258 YWXDXSSVZMEDJX-INIZCTEOSA-N 323.381 2.117 30 40 DEEB C(#Cc1cc(N2CCOCC2)c2nonc2c1)c1ccccc1 66088731 CCFYXVWSJHGFMU-UHFFFAOYSA-N 305.337 2.459 30 40 DEEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1ccc(C(=O)O)cc1 223750993 SPUSOWOLNZNEPT-UHFFFAOYSA-N 317.251 2.431 30 40 DEEB C=CCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 230072555 INSOAVSRGQXGRZ-MELADBBJSA-N 302.761 2.455 30 40 DEEB CC(C)(C)c1nn(-c2ccccc2)cc1/C(O)=N/S(C)(=O)=O 96466827 JKROZALYXNTHDY-UHFFFAOYSA-N 321.402 2.434 30 40 DEEB N#C[C@H]1CCC[C@H](NCCNC(=O)Cc2cccc(F)c2)C1 252508238 XHTKNMIRCJXFES-HOCLYGCPSA-N 303.381 2.156 30 40 DEEB C=C(C)[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1cccs1 1641839 DKKGMWQNBVYUFD-BBRMVZONSA-N 307.415 2.149 30 40 DEEB C=CCN(c1ccc(C(=O)N[C@@H](C)CC)cc1)S(C)(=O)=O 6603696 SIPSEBKAQBLUMA-LBPRGKRZSA-N 310.419 2.167 30 40 DEEB CCNC(=S)N/N=C/c1cc(Cl)c(O)c(OCC)c1 7008243 JOTGANXLXYYHQH-VIZOYTHASA-N 301.799 2.262 30 40 DEEB CN(CCCOc1ccccc1)CC(=O)N[C@](C)(C#N)C1CC1 48057389 BGLSADPGLMUPCO-GOSISDBHSA-N 315.417 2.196 30 40 DEEB COc1cccc(S(=O)(=O)/N=C(\O)[C@@H](C)OCC2CC2)c1 58188139 DBDLGWMGWHGVRR-SNVBAGLBSA-N 313.375 2.156 30 40 DEEB N#Cc1cccc(S(=O)(=O)NCCc2ccc(F)cc2)c1 3357996 VUMTUIAMUZUUPV-UHFFFAOYSA-N 304.346 2.218 30 40 DEEB CCOc1ccccc1/C(O)=N/S(=O)(=O)c1c(C)noc1C 48490131 DLGOEWJLJNWSFK-UHFFFAOYSA-N 324.358 2.384 30 40 DEEB Cc1cc([N+](=O)[O-])ccc1OCC(=O)N[C@](C)(C#N)C(C)C 95438573 WMMCVGPZLCSGNA-OAHLLOKOSA-N 305.334 2.337 30 40 DEEB COC(=O)COc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 13692621 CURGRGHRQTWJAU-UHFFFAOYSA-N 318.373 2.480 30 40 DEEB N#Cc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])s1 97034303 UQPIPQUXCHXRRT-UHFFFAOYSA-N 309.328 2.329 30 40 DEEB COc1ccc(/C=N/n2cnnc2)cc1COc1cccnc1 39141448 IMVUDUALBISTFS-DNTJNYDQSA-N 309.329 2.143 30 40 DEEB COc1ccc(/C(N)=N/OCC(=O)N2CCCCCCC2)cc1 54230397 JVJZQNQSSJNTOH-UHFFFAOYSA-N 319.405 2.125 30 40 DEEB CCc1ccc(/C(O)=N/S(=O)(=O)c2cn(CC)c(C)n2)o1 95455856 ZBPPFHSDSPCMQD-UHFFFAOYSA-N 311.363 2.060 30 40 DEEB C[C@H](Nc1cc(N2CCC[C@@H]2CO)ncn1)c1ccc(C#N)cc1 72276104 GQYQOBSFIAZYIL-XJKSGUPXSA-N 323.400 2.482 30 40 DEEB CN(C)[C@@H](CNC(=O)COc1ccccc1C#N)c1ccccc1 3382631 DQBLDOLJYDAPJX-KRWDZBQOSA-N 323.396 2.356 30 40 DEEB CCn1cnnc1C1CCN(C(=O)C2(C#N)CCCCC2)CC1 65594085 IZHRRJHSWXEKQU-UHFFFAOYSA-N 315.421 2.478 30 40 DEEB N#C[C@H](NC(=O)c1cccc(C(N)=O)c1)c1cccc(Cl)c1 69520791 YMFJKMMFKHCTGW-AWEZNQCLSA-N 313.744 2.434 30 40 DEEB N#Cc1nc(NC(=O)c2ccc(N3CCCC3)c(F)c2)[nH]c1C#N 69951019 TTZBPCIXPRBKGE-UHFFFAOYSA-N 324.319 2.145 30 40 DEEB CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)cc2C#N)c1 95940209 RDONLBRNEQQBGF-UHFFFAOYSA-N 308.338 2.276 30 40 DEEB C/N=C(/NC[C@@H](C)c1cccs1)N(C)Cc1cnn(C)c1 89018496 LNNXZGPAYQCBQZ-GFCCVEGCSA-N 305.451 2.293 30 40 DEEB N#C[C@@]1(NC(=O)CCc2nc(C3CCCC3)no2)CCSC1 89818183 IWJPSFKUYPLHGG-HNNXBMFYSA-N 320.418 2.175 30 40 DEEB C[C@@](O)(CNC(=O)NCC#Cc1ccccc1)c1cccs1 96417619 SBMRBDCFIYIKJX-QGZVFWFLSA-N 314.410 2.307 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)CCNC(=O)[C@H]1C[C@@H]1C 58326141 ZTICDCJUNVHRNU-RDJZCZTQSA-N 314.429 2.406 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)Nc1cccc(-c2ncn(C)n2)c1 161649405 GZTQLQAXEGMHMC-LBPRGKRZSA-N 312.377 2.496 30 40 DEEB N#Cc1cccnc1N[C@H]1CN(Cc2ccccc2)CC[C@H]1CO 108119105 WDVGZNPCJBTETF-ROUUACIJSA-N 322.412 2.248 30 40 DEEB COC(=O)N[C@@H](CC(C)C)C(=O)N(C)Cc1ccc(C#N)cc1 58278784 VACQUPZPYBVBHC-HNNXBMFYSA-N 317.389 2.287 30 40 DEEB N#Cc1ccc(OCCOC(=O)[C@@H]2Cc3ccccc3O2)cc1 10618720 PVOPASWAUGJBIW-KRWDZBQOSA-N 309.321 2.484 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N(C)C[C@H](C)C#N 45802355 BDLIRIGIPUFAIS-VXGBXAGGSA-N 323.356 2.006 30 40 DEEB N#CC1(NC(=O)CSc2ccccc2C(=O)O)CCCC1 12940545 DMJCIYJVJDFULV-UHFFFAOYSA-N 304.371 2.429 30 40 DEEB CCc1c(C(=O)N(CC)C[C@H](C)C#N)cnn1-c1ccccn1 65608950 IXGVNJJNAPNAHT-CYBMUJFWSA-N 311.389 2.451 30 40 DEEB N#Cc1cccc(CN2C[C@H]3[C@H](N4CCCC4)COC[C@H]3C2)c1 306137925 RKEBFCYZHAHMOT-GUDVDZBRSA-N 311.429 2.101 30 40 DEEB Cc1ccc(CNC(=O)C(C)(C)C#N)c(O[C@@H]2CCOC2)c1 89623589 CGBDMZCKWVNINA-CQSZACIVSA-N 302.374 2.329 30 40 DEEB COc1cc(C)c(S(=O)(=O)N(CCC#N)CCC#N)c(C)c1 71914011 BMUHMVGYLXXLLJ-UHFFFAOYSA-N 321.402 2.130 30 40 DEEB Cc1ccoc1/C(O)=N/S(=O)(=O)c1cn(CC(C)C)cn1 97083176 MZJBAMRUGIORES-UHFFFAOYSA-N 311.363 2.134 30 40 DEEB COC(=O)C[C@@H]1CSCCN1Cc1ccc(F)c(C#N)c1 95966694 YIERWOWVCJWRHD-CYBMUJFWSA-N 308.378 2.178 30 40 DEEB Cc1cc(C#N)cc(C)c1OC(=O)CCNC(=O)[C@@H]1C[C@H]1C 96425809 AHVWKTKFGHJKIW-QMTHXVAHSA-N 300.358 2.243 30 40 DEEB CCCCCCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C 97949570 GAHUXWXXSISLCZ-UHFFFAOYSA-N 310.423 2.116 30 40 DEEB C[C@H](CCC#N)Sc1nnnn1-c1ccc2c(c1)OCCO2 252498988 RSQUZUXUGYAKIK-SNVBAGLBSA-N 317.374 2.218 30 40 DEEB CN(c1cccc(C#N)c1)S(=O)(=O)c1cn[nH]c1C(C)(C)C 75093589 TVFFFIWQCTTWIC-UHFFFAOYSA-N 318.402 2.404 30 40 DEEB COc1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1OC 3316162 ZEJHFXFJXXPGNG-UHFFFAOYSA-N 310.353 2.420 30 40 DEEB N#Cc1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 4493176 IGQINHXUKGHMTH-UHFFFAOYSA-N 319.320 2.081 30 40 DEEB N#Cc1ccnc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c1 24202215 LLRDLKNATIPHFH-UHFFFAOYSA-N 309.329 2.188 30 40 DEEB Cc1c(C(=O)NC2(C#N)CC2)nnn1-c1ccc(Cl)cc1F 96426523 HWHJHPXHXXWIHG-UHFFFAOYSA-N 319.727 2.154 30 40 DEEB COc1cc([C@H](C#N)NC(=O)[C@@H]2C[C@@H]2C)cc(OC)c1OC 67701388 WIDSDGFNWIJTDF-WCQGTBRESA-N 304.346 2.049 30 40 DEEB CC(C)CN(CCC#N)C[C@H](O)COc1ccc(C#N)cc1 7813825 OIHZHRCCIMPVCS-INIZCTEOSA-N 301.390 2.170 30 40 DEEB C/N=C(/NCCCN(C)c1ccccc1)NCc1cc(C)on1 83844035 KYBGEMFTXVDNCD-UHFFFAOYSA-N 315.421 2.175 30 40 DEEB CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C#N)c1C 409386651 WERHNLCDWGGJHV-UHFFFAOYSA-N 321.402 2.139 30 40 DEEB C#CCN(C)C(=O)c1onc(-c2ccc(OC)cc2)c1[C@H](C)O 225430040 VKJPQRSIOSLYCJ-NSHDSACASA-N 314.341 2.109 30 40 DEEB biogenic,in-vitro CCO[C@@H]1C[C@@H](N(C)S(=O)(=O)CCCC#N)C12CCCC2 96419809 RFOYJYTYKARITD-ZIAGYGMSSA-N 314.451 2.290 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1F 62229 XCJJPZWYQUMZQC-ZDUSSCGKSA-N 317.316 2.290 30 40 DEEB N#Cc1ccccc1-c1ccccc1C(=O)NC[C@@H]1COCCO1 55846169 WRTZWGAELYHRSI-OAHLLOKOSA-N 322.364 2.370 30 40 DEEB CCOC(=O)CCN(CC1CC1)C(=O)c1cccc(C#N)c1 58363441 JYNWBKJVYBEGKZ-UHFFFAOYSA-N 300.358 2.364 30 40 DEEB CC(C)CN1CCC(NC(=O)NCC#Cc2ccccc2)CC1 45430574 ZHEDOOILAJHNQI-UHFFFAOYSA-N 313.445 2.458 30 40 DEEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NC1CCCC1 13038945 PYBQOBZQGFFQBD-NVNXTCNLSA-N 324.446 2.077 30 40 DEEB CC(C)NC(=S)N/N=C1/C(=O)N(C(C)C)c2ccccc21 6459434 UJFQPGRTRJGQLH-GHRIWEEISA-N 304.419 2.018 30 40 DEEB COC(=O)C(C)(C)/N=C(\O)C/N=C(\O)OCc1ccccc1 15785043 GCGGXRYHAYKJIJ-UHFFFAOYSA-N 308.334 2.025 30 40 DEEB Cc1nnc(NCc2ccccc2N2CCOCC2)c(C#N)c1C 71841004 QZSIOTRXONQZOI-UHFFFAOYSA-N 323.400 2.414 30 40 DEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccc(O)cc1 18196021 FIQSAIZLZXTVOD-CQSZACIVSA-N 311.345 2.037 30 40 DEEB C/N=C(/NCc1ccc(C)cc1OCCOC)N[C@@H]1C[C@@H]1C 95975706 DREKGLRGUBBOKS-DZGCQCFKSA-N 305.422 2.094 30 40 DEEB C[C@@H]1CN(S(=O)(=O)CCCCC#N)[C@@H](c2ccccc2)CO1 110633291 ZPWDMILUWBUASX-GDBMZVCRSA-N 322.430 2.472 30 40 DEEB CCCCCCCC(=O)NCc1ccc(OCCOC)nn1 521394311 MPHFYMVFIJFRCJ-UHFFFAOYSA-N 309.410 2.479 30 40 DEEB C#Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1 238799693 CSXJKGNUXZWVRH-AWEZNQCLSA-N 303.358 2.277 30 40 DEEB N#Cc1ccc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1 96202497 MPDFXDUEQJZASF-UHFFFAOYSA-N 305.385 2.061 30 40 DEEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1 675081807 MTGDGCFUHBSYSR-UHFFFAOYSA-N 304.195 2.400 30 40 DEEB CC(C)(C)OC(=O)NCCC(=O)NCC#Cc1ccccc1 55316989 AZLRGBKVWCRILE-UHFFFAOYSA-N 302.374 2.069 30 40 DEEB CC1(C)C[C@@]2(C)O/C(=N\Br)[C@@]1(C#N)C2(C#N)C#N 100077666 JFULWUISSJWHMS-BCQGWZOESA-N 307.151 2.457 30 40 DEEB N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1 42136886 ZVQGELBWXZTPTQ-UHFFFAOYSA-N 319.361 2.325 30 40 DEEB CN(Cc1ccc(C#N)cc1)C(=O)c1cccc(NC(N)=O)c1 25117025 OCYZESPUARVIDL-UHFFFAOYSA-N 308.341 2.321 30 40 DEEB COC(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(CC#N)cc1 63268556 YFPSNOIMKGVXFC-CQSZACIVSA-N 303.362 2.462 30 40 DEEB CCC/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135839 BWWYNOMMGNZQNW-UHFFFAOYSA-N 307.169 2.289 30 40 DEEB CC[C@H]1CCCC[C@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65595108 TXLQQPQTIDSHOQ-WCQYABFASA-N 318.425 2.064 30 40 DEEB C=CCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1 6613943 FFSMUUDBMHBXFD-UHFFFAOYSA-N 324.380 2.298 30 40 DEEB Cn1cc([C@H]2CCCN2C(=O)COc2ccc(CC#N)cc2)cn1 69847116 ZRDZUMRBNUNLSH-QGZVFWFLSA-N 324.384 2.229 30 40 DEEB CC(C)(C(=O)N1CCC[C@@H](n2cncn2)C1)c1cccc(C#N)c1 72299448 KQJYTFVDRXCBTD-MRXNPFEDSA-N 323.400 2.291 30 40 DEEB N#C[C@]1(NC(=O)CCc2nc(C3CCCC3)no2)CCSC1 89818186 IWJPSFKUYPLHGG-OAHLLOKOSA-N 320.418 2.175 30 40 DEEB COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1sccc1C#N 88270818 TZXGDVXKZUAEPU-NWDGAFQWSA-N 306.387 2.471 30 40 DEEB C[C@H](Nc1ccc2c(c1)CCCC(=O)N2)C(=O)N(C)CCC#N 79030632 INWGJKFPXWGZNT-LBPRGKRZSA-N 314.389 2.134 30 40 DEEB C=CCN1CCC2(CC1)C[C@@H](NC(=O)COC)c1ccccc12 96079005 CUMFSKFEKWFTAI-QGZVFWFLSA-N 314.429 2.414 30 40 DEEB N#Cc1cc(N2CCC[C@H](N3CCNC3=O)C2)c2ccccc2n1 96429256 PEOHJULKNLKXDQ-AWEZNQCLSA-N 321.384 2.100 30 40 DEEB CSc1nc(-c2ccccc2)c(C#N)c(N(C)CCO)n1 19820794 OYNWCLLSZZNGCL-UHFFFAOYSA-N 300.387 2.166 30 40 DEEB CCOC(=O)[C@@H](CS)n1c(=S)[nH]c2ccccc2c1=O 6858482 ZZLDSAUULHAVEF-SNVBAGLBSA-N 310.400 2.093 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 100237118 UEYHCYAXVLPEAV-MPOSQSIKSA-N 310.353 2.226 30 40 DEEB C=CCNc1nc(C(=O)OCc2occc2C(=O)OC)cs1 23442592 XOOAHMKNNRDRTH-UHFFFAOYSA-N 322.342 2.478 30 40 DEEB N#Cc1ncn(CC[S@@](=O)c2cc(Cl)ccc2Cl)n1 48597857 UVBZZXJMIGTJBX-IBGZPJMESA-N 315.185 2.264 30 40 DEEB C=CCN(Cc1ccccc1F)C(=O)COC[C@@H]1CCOC1 70039306 FXBSDSHSELQPKD-CQSZACIVSA-N 307.365 2.393 30 40 DEEB CN(CC#N)C(=O)c1c[nH]nc1-c1cccc(OC(F)F)c1 76065627 MFDNQLDZJDSTGI-UHFFFAOYSA-N 306.272 2.274 30 40 DEEB Cn1cc(/C=C/C(=O)N[C@H](C#N)[C@@H]2CCOC2)c2ccccc21 95403496 LKBRTQUVSVLQSR-XMAAMQLLSA-N 309.369 2.236 30 40 DEEB COc1cc(CC(=O)N[C@](C)(C#N)C(C)C)cc(OC)c1OC 32735976 YOSDBMQSCKSDRW-QGZVFWFLSA-N 320.389 2.309 30 40 DEEB CCCCOc1ccccc1/C=C/C(=O)ON1C(=O)CCC1=O 97940150 KXBLPXNYMKCCON-DHZHZOJOSA-N 317.341 2.486 30 40 DEEB COc1cccc(N2CCC[C@H](NC(=O)C(C)(C)C#N)C2)c1 96409291 PMUOZDTUNOYCBW-ZDUSSCGKSA-N 301.390 2.330 30 40 DEEB N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@H]1c1ccco1 14163274 DPBUZILXYOGPNR-DGCLKSJQSA-N 320.308 2.395 30 40 DEEB Cc1cnc(N(C)[C@@H]2CCCN(c3ccc(C#N)cn3)C2)nc1 1889082778 TUPMHFDGBPCVOZ-OAHLLOKOSA-N 308.389 2.157 30 40 DEEB COC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(C#N)cc3)cc12 28025655 WXXPKEJGKQCSMN-UHFFFAOYSA-N 320.308 2.473 30 40 DEEB COCCN(C)CC(=O)/C=C1/N(C)c2ccccc2C1(C)C 103605867 DHJXIUUKJGRVPS-SFQUDFHCSA-N 302.418 2.445 30 40 DEEB C=CCn1cnnc1SCc1cc(=O)n2ccc(C)cc2n1 22711584 OUBCMCNWACUUPM-UHFFFAOYSA-N 313.386 2.073 30 40 DEEB Cn1ncc(/N=C/c2ccc(O)cc2)c1C(=O)NCc1ccco1 2798146 UQUPIZBOMNZHPA-GIJQJNRQSA-N 324.340 2.399 30 40 DEEB O=C1Nc2ccccc2[C@]1(O)[C@@H]1CCc2ccccc2/C1=N\O 100353540 PERULPAGJLYZOA-YTSASOAYSA-N 308.337 2.267 30 40 DEEB N#Cc1cnn(-c2ccc(C(=O)NC(C3CC3)C3CC3)cc2)c1N 58245764 RJLXODZAXIFOJW-UHFFFAOYSA-N 321.384 2.245 30 40 DEEB CC[C@@H](CCNC(=O)Nc1ccc(C#N)cc1)N1CCCC1=O 58327492 ZUHTXNNCJPKZBF-HNNXBMFYSA-N 314.389 2.471 30 40 DEEB C=CCN(CC=C)[C@@H](CNc1ccc2nncn2n1)C(C)C 69874353 CEMMJIJKQVXMMT-AWEZNQCLSA-N 300.410 2.235 30 40 DEEB C[C@](C#N)(NC(=O)c1cccc(CN2CCCC2=O)c1)C1CC1 83862115 FQKSEPMGWCWHEQ-GOSISDBHSA-N 311.385 2.231 30 40 DEEB N#Cc1cc(F)ccc1NS(=O)(=O)c1cccc2nonc12 97135111 MWFCCQSBSQACSK-UHFFFAOYSA-N 318.289 2.034 30 40 DEEB N#Cc1ccc([N+](=O)[O-])cc1N1CCc2nc(N)sc2C1 95407595 YKLWGGZWIYBTBX-UHFFFAOYSA-N 301.331 2.068 30 40 DEEB C#CCN(CC(=O)N(C)Cc1ccccc1C)CC(F)(F)F 95446689 NHAIWHBAGDAFLN-UHFFFAOYSA-N 312.335 2.451 30 40 DEEB CC(C)(C)[S@@](=O)CCNC(=O)Nc1ccc(F)cc1C#N 96459638 RECONSXZYHZCTM-OAQYLSRUSA-N 311.382 2.366 30 40 DEEB CN(Cc1c(Cl)nc2sccn12)c1nccnc1C#N 80546886 IKLCTLKIPOALIP-UHFFFAOYSA-N 304.766 2.347 30 40 DEEB N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2 5018215 LBEZMBMJHHVHCA-UHFFFAOYSA-N 310.400 2.255 30 40 DEEB Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2c(O)ccc3ccccc23)n1 16958271 BITKFFANZCHSPD-ZDUSSCGKSA-N 321.340 2.119 30 40 DEEB COc1ccccc1N1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 5335776 GVYIEAGKCWILNS-OQNLMMDXSA-N 315.417 2.446 30 40 DEEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COC)ccc21 8958777 YRMIHNDXTNSCRJ-UHFFFAOYSA-N 318.373 2.209 30 40 DEEB N#Cc1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 12852128 XVYATZNSCFSHFI-UHFFFAOYSA-N 318.336 2.366 30 40 DEEB N#CCN(Cc1ccccc1)Cc1nc2ccccc2[nH]c1=O 65466286 HMUZSAZPTMWYFU-UHFFFAOYSA-N 304.353 2.449 30 40 DEEB CCCCCCCCn1c(S)nc2c1c(=O)n(C)c(=O)n2C 8426397 YAHAZCCFMUSYOD-UHFFFAOYSA-N 324.450 2.083 30 40 DEEB biogenic Cc1cnn([C@H]2CCCN(C(=O)COc3ccc(C#N)cc3)C2)c1 69592222 COZNSMMVBIZMJJ-INIZCTEOSA-N 324.384 2.306 30 40 DEEB N#C[C@@H](NC(=O)c1nccn2ccnc12)c1cccc(Cl)c1 73310142 RZKIFEACZVRBDB-GFCCVEGCSA-N 311.732 2.377 30 40 DEEB N#Cc1cc(Cl)ccc1N1CC[C@H](CN2CCOCC2)C1 78404373 AFRNMOCOPCBUFG-CYBMUJFWSA-N 305.809 2.370 30 40 DEEB CC/N=C(/NCC)NCc1ccc(-n2ccnc2C)c(F)c1 195529801 NBLZIRXKPXQOAB-UHFFFAOYSA-N 303.385 2.395 30 40 DEEB CN(C)C(=NCc1ccc(COC2CCOCC2)cc1)N(C)C 130639013 WRRMQLKIMYYSDA-UHFFFAOYSA-N 319.449 2.361 30 40 DEEB N#Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@H]2c2ccccc2)cc1 72287401 ATSGVKPAFKUADT-WMZOPIPTSA-N 319.364 2.308 30 40 DEEB CC[N+](CC)(CC#Cc1ccccc1)CCCS(=O)(=O)O 3154174 UYGBVHPCIOWCKZ-UHFFFAOYSA-O 310.439 2.173 30 40 DEEB C=C(Br)CN(C)C[C@H](O)COCc1ccccc1 71909523 WBVMWJRMFUVLOQ-AWEZNQCLSA-N 314.223 2.405 30 40 DEEB COCc1cc(C)nc(N/N=C2\C(=O)Nc3ccccc32)c1C#N 6626209 TWSRSZAFNRGKIX-UHFFFAOYSA-N 321.340 2.176 30 40 DEEB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@H](C#N)CCC#N 79031470 VZZHWSKFIXVCQX-KGLIPLIRSA-N 306.410 2.371 30 40 DEEB Cc1nc(/C(O)=N/S(=O)(=O)N2CCc3ccccc32)cs1 78556627 WRARFWVJVODYAE-UHFFFAOYSA-N 323.399 2.064 30 40 DEEB Cc1nc2ccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)cc2s1 132212079 OBSJZEDRKJYEOM-VIFPVBQESA-N 316.386 2.304 30 40 DEEB N/C(=N/Cc1nccn1CCCc1ccccc1)N1CCCC1 81525422 ZRDBWQMKDLZCPH-UHFFFAOYSA-N 311.433 2.426 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cccn1C)C2 96039630 XMOJRAGTUYDRBJ-AEFFLSMTSA-N 318.417 2.239 30 40 DEEB C=CCN1C(=O)CCC[C@@]12CCCN(c1cc(OC)ncn1)C2 96229995 MYEHMZKPKURFNC-KRWDZBQOSA-N 316.405 2.023 30 40 DEEB CC(C)N1CC[C@@H](CNC(=O)[C@H](C)Oc2ccccc2C#N)C1 106576668 UZHPWNNIZROYDX-GJZGRUSLSA-N 315.417 2.172 30 40 DEEB Cc1cc(NC(=O)[C@@H](C)O/N=C/c2ccccc2[N+](=O)[O-])no1 15367123 LSWGELDLHWUXCS-XBLUXWHVSA-N 318.289 2.269 30 40 DEEB CCCNc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N 96336744 CIMLKALOXJTDSM-UHFFFAOYSA-N 305.341 2.460 30 40 DEEB CC/N=C(/NCCOC)NCc1ccc(COC(C)C)cc1 71804048 OQWDAMDCFYXDGF-UHFFFAOYSA-N 307.438 2.313 30 40 DEEB C[C@@](C#N)(NC(=O)COc1ccc2c(c1)CCCC2=O)C1CC1 58332656 DHBLOMVNKOLFEY-SFHVURJKSA-N 312.369 2.393 30 40 DEEB O=c1nncc(N/N=C/c2ccc(OCc3ccccc3)cc2)[nH]1 3946763 XAPJLOWMHTXTQZ-VCHYOVAHSA-N 321.340 2.190 30 40 DEEB C=CCCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1 69918119 DDXACOBULHAHRI-UHFFFAOYSA-N 314.311 2.110 30 40 DEEB C#CCNC(=O)Cn1nc(C)nc1-c1ccc(Cl)c(Cl)c1 72275481 YPEDVVFFTVWBDI-UHFFFAOYSA-N 323.183 2.310 30 40 DEEB CCOC[C@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1 96187794 GJLXWCOGHYQLDV-KRWDZBQOSA-N 310.401 2.423 30 40 DEEB CC[C@@H]1CN(C)c2ccccc2CN1S(=O)(=O)CCCC#N 96461870 SVTBZIINSDDHAU-OAHLLOKOSA-N 321.446 2.351 30 40 DEEB COC(=O)C1=C(C)NC(=O)[C@H]1/C=N/OCc1ccc(Cl)cc1 100912189 RAXLXPGBNWVKJN-SMWBLXLWSA-N 322.748 2.035 30 40 DEEB N#CC1(NC(=O)c2cc(-c3ccc(F)cc3)on2)CCOCC1 96475009 CATRBLPCFRVZRL-UHFFFAOYSA-N 315.304 2.283 30 40 DEEB CN(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 9596680 WZXNWYRDZUGVFZ-UHFFFAOYSA-N 301.371 2.425 30 40 DEEB CC/N=C1\S[C@H](C(=O)Nc2ccccc2)CC(=O)N1CC 18089545 YQOVCLHTYFGXDH-SUQMRRJOSA-N 305.403 2.355 30 40 DEEB CNC(=O)CN(C)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1 89386086 VXYYKUVWZUOCPK-UHFFFAOYSA-N 323.352 2.169 30 40 DEEB N/C(=N/O)c1nc(N)nc(N(c2ccccc2)c2ccccc2)n1 4707651 NDSSDORUFOKWIZ-UHFFFAOYSA-N 321.344 2.018 30 40 DEEB N#Cc1cnc(SCC(=O)c2ccc3c(c2)CCC3)nc1N 23106091 PGUVYAWUEDFOLC-UHFFFAOYSA-N 310.382 2.394 30 40 DEEB C=CCn1c(N)nnc1SCc1nc(-c2cccs2)no1 12929845 UOAIOLASGNPGAK-UHFFFAOYSA-N 320.403 2.450 30 40 DEEB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ccc(CC#N)cc1)CS2 14245621 TXPPJVBKMSPXIT-BBRMVZONSA-N 315.398 2.145 30 40 DEEB C#CCOc1ccccc1[C@@H]1NC(N)=Nc2nc3ccccc3n21 7127744 UCYFOZBSADEGSE-MRXNPFEDSA-N 317.352 2.145 30 40 DEEB Cc1ccsc1CNc1ccc(S(N)(=O)=O)cc1C#N 84257566 RQEJKPVKBOZCHE-UHFFFAOYSA-N 307.400 2.188 30 40 DEEB CN(C)C(=O)[C@H](Cc1ccccc1)NCc1ccc(C#N)cc1 67122845 AIVBUAFBFOBSFF-SFHVURJKSA-N 307.397 2.347 30 40 DEEB O=C(C[n+]1c2c(c(=O)n3ccsc31)CCC2)c1ccccc1 32616643 XXSSLBUUYYIZAN-UHFFFAOYSA-N 311.386 2.020 30 40 DEEB CCN1CCN(c2c(N)cc(C#N)n2Cc2ccccc2C)CC1 225869795 HPSCQWMDUBELQF-UHFFFAOYSA-N 323.444 2.441 30 40 DEEB N#Cc1ccnc(O[C@@H]2CCN(C(=O)c3ccccc3F)C2)c1 238821884 CVMAYXLDWHKJKO-CYBMUJFWSA-N 311.316 2.386 30 40 DEEB CNC(=NCc1ccccc1CN(C)Cc1ccco1)NC 97212640 LIOABQJRUHPGCC-UHFFFAOYSA-N 300.406 2.206 30 40 DEEB COC(=O)[C@@H](NCc1cccc(C#N)c1)c1cccc(C#N)c1 83030201 KGGCJHFFGWJFTF-KRWDZBQOSA-N 305.337 2.434 30 40 DEEB CCOC(=O)/C(Cl)=N/Nc1ccc(OC)cc1[N+](=O)[O-] 100007711 IGYCEGYJFMGCFG-UVTDQMKNSA-N 301.686 2.131 30 40 DEEB in-vitro C=CCN1CCCC12CCN(C(=O)Cn1cc(Cl)cn1)CC2 2055822720 PKSHNXAJDAPVTL-UHFFFAOYSA-N 322.840 2.180 30 40 DEEB CC1=NN(C(N)=S)C(=O)/C1=N/Nc1ccc2ccccc2c1 100005921 PNYSMEDONQBCLY-QGOAFFKASA-N 311.370 2.069 30 40 DEEB Cc1ccc(C)c(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)c1 32575593 FWDHLLNBEUZBGY-SXGWCWSVSA-N 320.370 2.027 30 40 DEEB CN(C)c1cc[n+](CC(=O)Nc2ccc(OC(F)F)cc2)cc1 3263225 GMXCPICUQAIGAX-UHFFFAOYSA-O 322.335 2.280 30 40 DEEB Cc1nnc(NCCCN2CCCCCC2=O)c(C#N)c1C 44711913 UNODEHWDIYNRSE-UHFFFAOYSA-N 301.394 2.170 30 40 DEEB O=C(/C=C\Nc1ccc(C(=O)O)cc1)C1=C(O)CCCC1=O 100445159 GWEYQUFCYXXYGU-HJWRWDBZSA-N 301.298 2.445 30 40 DEEB biogenic CC(C)(C)n1nnnc1SCCOc1cccc(C#N)c1 48342545 HMLBUFSOZWKOLO-UHFFFAOYSA-N 303.391 2.471 30 40 DEEB C=CCS(=O)(=O)c1ccc(C)c(NCc2nc(C)no2)c1 36843343 AGWSKHZKFQEEQX-UHFFFAOYSA-N 307.375 2.258 30 40 DEEB COc1cc(Br)c(OC)c(C(=O)OCC#N)c1 23576724 JRIXGJGOKJNYHG-UHFFFAOYSA-N 300.108 2.147 30 40 DEEB C#CCOc1c(C)cc(I)cc1C=O 225272352 FBGXRUUQYGTYHZ-UHFFFAOYSA-N 300.095 2.424 30 40 DEEB C[C@H](Cc1ccccc1F)/C(O)=N/S(=O)(=O)N1CCCC1 96416166 ZEPAWVYWBBADFW-LLVKDONJSA-N 314.382 2.301 30 40 DEEB CCS(=O)(=O)c1ccc(C/N=C(/N)N2CCC[C@H](C)C2)cc1 97231452 IYBQNVQZWQDXRP-ZDUSSCGKSA-N 323.462 2.027 30 40 DEEB CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 19529397 YNKGVHWQDVVLDP-UHFFFAOYSA-N 316.364 2.417 30 40 DEEB C[n+]1cccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)c1 100097499 SFYNILXUPUVOED-UHFFFAOYSA-O 313.764 2.130 30 40 DEEB C=C1C[C@@]2(OC)OCC[C@@H]3C(C)=CC[C@@H](C1=O)[C@@]32C(=O)OC 6591457 MXJGVDMNDYEFSD-DLTLXFJOSA-N 306.358 2.020 30 40 DEEB Cc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)c(C)c1 24726038 OJVPOYPJHOEHDA-UHFFFAOYSA-N 313.386 2.278 30 40 DEEB CC(C)(C)N(CCS(C)(=O)=O)Cc1ccc(F)cc1C#N 95428208 JUULGIILOXDIQH-UHFFFAOYSA-N 312.410 2.342 30 40 DEEB COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1 13125291 GGFATDDPEQYIMU-OAHLLOKOSA-N 314.345 2.173 30 40 DEEB O=C1CC(c2ccco2)CC(=O)C1=C1N[C@@H]2CCCC[C@H]2N1 9287776 NBSAXHZODVABLL-VXGBXAGGSA-N 300.358 2.011 30 40 DEEB Cc1cnn(C[C@H]2CN(Cc3ccc(F)cc3C#N)CCO2)c1 69436911 IYVJWUOTZKZIHL-QGZVFWFLSA-N 314.364 2.103 30 40 DEEB N#C[C@H](NC(=O)c1ccccc1-n1ccnn1)c1ccccc1F 97085809 KHQFHLNJCJLJQW-HNNXBMFYSA-N 321.315 2.401 30 40 DEEB C=CC1CCN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC1 97115474 DGIVVFWNRLQITP-UHFFFAOYSA-N 310.375 2.323 30 40 DEEB N#Cc1ccnc(OC[C@H]2CCCN(C(=O)c3ccccn3)C2)c1 1776001280 JHGPFKJYQRWPON-HNNXBMFYSA-N 322.368 2.279 30 40 DEEB N#Cc1ncn(Cc2nn(-c3ccc(F)cc3)c3c2CCC3)n1 60110709 NJJPLSVNSOWUMA-UHFFFAOYSA-N 308.320 2.012 30 40 DEEB COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OC 4363530 GRCYQIMUVPKNDJ-CXUHLZMHSA-N 302.290 2.453 30 40 DEEB C=CCN1C(=O)CC[C@@]12CCCN(Cc1cnn(C)c1)[C@H]2CC 503867708 VYBRSCNDPPEYLC-FUHWJXTLSA-N 316.449 2.342 30 40 DEEB COc1cc(OC)nc(Nc2ccc([N+](=O)[O-])cc2C#N)n1 8703028 RNGPJADRIFZEJN-UHFFFAOYSA-N 301.262 2.017 30 40 DEEB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cccc(C#N)c1 10353391 GJUPOVSKGSPYGS-HNNXBMFYSA-N 313.357 2.482 30 40 DEEB N#C[C@@H]1CCCC[C@@H]1OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 78612032 JHQCDNDCSODJOG-AXFHLTTASA-N 318.295 2.023 30 40 DEEB CN(C)CC#CCNC(=O)C(c1ccccc1)c1ccccc1 75164314 LSCDRJYDESIGCG-UHFFFAOYSA-N 306.409 2.500 30 40 DEEB CCN(C[C@@H](C)C#N)[C@@H](C(N)=O)c1ccc(Br)cc1 195547393 XAIQEEVOQXVAEL-GXFFZTMASA-N 324.222 2.457 30 40 DEEB Cn1cc(/C(O)=N/S(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1 95409829 APVTUMWARNNEBA-UHFFFAOYSA-N 321.402 2.411 30 40 DEEB CCOC(=O)c1cnn(CC(=O)c2ccc(C)s2)c1C#N 241316890 LVSWWCIZPBLAOZ-UHFFFAOYSA-N 303.343 2.184 30 40 DEEB CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 256114863 HFWSJTRPWPUCPM-UHFFFAOYSA-N 310.162 2.134 30 40 DEEB O=C1/C(=C\Nc2nncs2)[C@@H](O)Oc2ccc(Cl)cc21 6322637 QPHLERAEWZHTMM-VUQUXZKVSA-N 309.734 2.081 30 40 DEEB C=CCCC(=O)N1C[C@H]2CN(c3cc(C4CC4)ncn3)C[C@@H]2C1 1888842741 MBRSKKIIFHAWRO-HUUCEWRRSA-N 312.417 2.215 30 40 DEEB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O 576097 RCBDWZMNDJKWBD-AWEZNQCLSA-N 306.387 2.173 30 40 DEEB COc1cc(C(=O)/C(C(C)=O)=C(\C)O)c([N+](=O)[O-])cc1OC 100988227 OARHPSUMOFYSCV-NTUHNPAUSA-N 309.274 2.216 30 40 DEEB COc1ccc(N2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)cc1 100965685 LSILZUUQZURFKO-BXZIEVOCSA-N 315.417 2.446 30 40 DEEB C=CCO[C@H]1C[C@H]2CN(Cc3ccc(OC)cc3)CCN2C1 107746611 QHPFONJOGNFYON-WMZOPIPTSA-N 302.418 2.156 30 40 DEEB Cc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)o1 92110 REZXESHDGCKUPH-OQLLNIDSSA-N 303.343 2.003 30 40 DEEB O=C1/C(=C\Nc2nncs2)[C@H](O)Oc2ccc(Cl)cc21 6322635 QPHLERAEWZHTMM-SOZJPDODSA-N 309.734 2.081 30 40 DEEB CN(CCOc1ccccc1)S(=O)(=O)c1cccc(C#N)c1 7215143 BVBHBNMMFYUDEH-UHFFFAOYSA-N 316.382 2.258 30 40 DEEB CCOC1(OCC)N=C(N)[C@]2(C#N)C3(CCCCC3)[C@@]12C#N 100118712 MHKZZGLGCXSEEQ-HUUCEWRRSA-N 302.378 2.068 30 40 DEEB COc1ccc(NCC(=O)NC2(C#N)CCCC2)c(OC)c1 40461257 ZFUBIGGUEMHQAC-UHFFFAOYSA-N 303.362 2.068 30 40 DEEB COc1ccc(OCc2nc(C#N)c(NCCN(C)C)o2)cc1 108786 NVHZQSKTDRPYFA-UHFFFAOYSA-N 316.361 2.107 30 40 DEEB C#CCN(CC(=O)NC1(C#N)CCCC1)Cc1ccc(F)cc1 58289253 JWNLWRGEESESLC-UHFFFAOYSA-N 313.376 2.213 30 40 DEEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)[C@@H]1CC1(Cl)Cl 105262057 QSLFFTDATZOXQE-UWVGGRQHSA-N 303.189 2.338 30 40 DEEB CCOC(=O)C[N+](C)(C)[C@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C 100364783 FCXQCEKYWCDHND-DNMXQMFDSA-N 311.490 2.381 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 5895874 BNPQSQWYALTGBN-RVDMUPIBSA-N 319.342 2.297 30 40 DEEB CCC[C@H](NC(N)=O)C(=O)N(Cc1ccc(C#N)cc1)C(C)C 69009060 FKUXEGFASBYWOB-HNNXBMFYSA-N 316.405 2.132 30 40 DEEB Cc1cc(C)n(-c2ccc(Cn3cnc(C#N)c3C#N)cc2)n1 97050367 ABOKCIOGNHVWIW-UHFFFAOYSA-N 302.341 2.477 30 40 DEEB N#Cc1csc(CNc2cccnc2N2CCOCC2)c1 95973735 YRKOXYHJHNEPRS-UHFFFAOYSA-N 300.387 2.463 30 40 DEEB c1coc(CN/C(=N\C2CC2)NCCCOC[C@@H]2CCCO2)c1 95948105 LPXZOCNTCGWMFZ-INIZCTEOSA-N 321.421 2.063 30 40 DEEB N#Cc1ccc(=O)n(C[C@H]2CN(Cc3ccccc3)CCCO2)c1 575236669 LBVKYQRGVFCIHU-GOSISDBHSA-N 323.396 2.011 30 40 DEEB Cc1cnc(COC(=O)c2cc(C#N)cn2C)c(C)c1[N+](=O)[O-] 191347030 ASPXUBUIJRMWFW-UHFFFAOYSA-N 314.301 2.174 30 40 DEEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccncc1)O2 5067791 UJWZFMUVSLNJLA-DTJGQCLQSA-N 321.340 2.446 30 40 DEEB N#Cc1ccc(CSc2nnc(-c3ccccn3)n2N)cc1 16756020 KRQGYDVEEVREJI-UHFFFAOYSA-N 308.370 2.218 30 40 DEEB COc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1C 102603502 YIMPROZARJCBEF-MQDFFIGUSA-N 300.310 2.232 30 40 DEEB N#CCn1cc(Nc2ncc([N+](=O)[O-])cc2Br)cn1 95407605 ZCALLVBJTNQAIP-UHFFFAOYSA-N 323.110 2.216 30 40 DEEB CCC[C@@H](C#N)NC(=O)C[C@@H]1CCCN(C(=O)NCC(C)C)C1 96420731 ANLHRFGWRDMGKA-GJZGRUSLSA-N 322.453 2.263 30 40 DEEB Cc1cc(C)n(C[C@@H]2CN(Cc3ccccc3C#N)CCO2)n1 69349870 HNWAFDBYOHWLHQ-SFHVURJKSA-N 310.401 2.273 30 40 DEEB C=CCN(CC(=O)O)C(=O)Cc1ccc(Br)cc1 92463465 VJCVMKOSGRVBOH-UHFFFAOYSA-N 312.163 2.091 30 40 DEEB C=C(C)CN1CCC(NC(=O)NCCOc2ccccc2)CC1 72268147 NGLQXDYEBRDWLY-UHFFFAOYSA-N 317.433 2.405 30 40 DEEB CC(C)(C)[C@H](C#N)NS(=O)(=O)c1ccc2c(c1)CCCO2 95983455 JVZUMAHZYVWVOA-AWEZNQCLSA-N 308.403 2.228 30 40 DEEB N#Cc1ccc(OCCN2CCN(c3nccs3)CC2)cc1 30349962 YNLYMJUNPUHHIV-UHFFFAOYSA-N 314.414 2.216 30 40 DEEB Cc1nc(C(=O)NCC#CCN(C)Cc2ccccc2)cs1 85470606 BNRHVTUTDDVBTJ-UHFFFAOYSA-N 313.426 2.317 30 40 DEEB Cc1ccccc1[C@H]1CN(S(=O)(=O)CCCC#N)[C@H](C)CO1 96428535 CUKUVWVFJGGUMB-GDBMZVCRSA-N 322.430 2.390 30 40 DEEB CCS[C@@H]1CC[C@H](N(C)S(=O)(=O)N(C)[C@H](C)CC#N)C1 252497445 QHXPJBGHEGYZEA-FRRDWIJNSA-N 319.496 2.071 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccnc1SC 12602209 LCHHTHIBSNIVIE-MELADBBJSA-N 317.458 2.430 30 40 DEEB biogenic,in-vitro CSc1ncnc(NCCCn2nc(C)cc2C)c1C#N 41527733 OIGORHAYCXBEDQ-UHFFFAOYSA-N 302.407 2.386 30 40 DEEB COc1cccc(NC(=O)[C@H](C#N)C(=O)CC[C@H]2CCCO2)c1 103503714 NGWNQDDJIDPUPA-UKRRQHHQSA-N 316.357 2.302 30 40 DEEB CCOC(=O)C[n+]1ccc(C(=O)c2cc3ccccc3[nH]2)cc1 1560020 BBSVTZKULJOEHQ-UHFFFAOYSA-O 309.345 2.250 30 40 DEEB N#Cc1ccc(NC[C@@H](c2ccccc2)N2CCOCC2)nc1 44724891 BUYLZUZRAGTDCE-KRWDZBQOSA-N 308.385 2.439 30 40 DEEB CC(C)NC(=O)Nc1cccc(C(=O)N(CC#N)C2CC2)c1 58341709 UNBUNOIBCJTVSS-UHFFFAOYSA-N 300.362 2.345 30 40 DEEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1ccncc1 104237934 QGCYCZQANJMGIB-MDWZMJQESA-N 310.269 2.121 30 40 DEEB CCOC(=O)/C(C)=N\Nc1ccc(OC)c2c1C(=O)CCO2 36470903 LLGYNJXFUNPBER-SXGWCWSVSA-N 306.318 2.011 30 40 DEEB CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1 13608288 DCYQNEWXJCGFSI-UHFFFAOYSA-N 313.357 2.469 30 40 DEEB CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cc(C#N)cs1)CC2 95409453 JQYATIPXLHTWNN-KGLIPLIRSA-N 320.414 2.012 30 40 DEEB CN(C(=O)COC(=O)c1ccccc1O)C1(C#N)CCCCC1 5078622 KIWVRWZFFWMDEP-UHFFFAOYSA-N 316.357 2.234 30 40 DEEB C=C(C)CNC(=S)NNC(=S)N[C@@H]1CCC[C@H](C)[C@H]1C 7679695 LWHGHPLXZJNAFQ-QJPTWQEYSA-N 314.524 2.230 30 40 DEEB CCN1C(=O)CS/C1=N/c1ccc(N2CCOCC2)cc1 96447798 SLYHBUCOBHVAGO-FOCLMDBBSA-N 305.403 2.106 30 40 DEEB C=CCCO[C@@H](C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 69328385 SHLUSHPGOPUIIK-KBPBESRZSA-N 314.389 2.426 30 40 DEEB CCOCCCN/C(N)=N/C[C@@H](c1ccccc1)N1CCCC1 71847207 OUYYYNMSKDHYGF-KRWDZBQOSA-N 318.465 2.154 30 40 DEEB COc1cccc(CS(=O)(=O)N(CCC#N)CC2CC2)c1 71910764 VVYTWZJGPCCCIM-UHFFFAOYSA-N 308.403 2.151 30 40 DEEB CCCN/C(=N/C)NCc1ccc(C)cc1OC[C@H]1CCOC1 97021822 UVOGYAZMUFESLK-HNNXBMFYSA-N 319.449 2.485 30 40 DEEB N#CCCn1ncc2c(N3CCC[C@H]3c3ccc[nH]3)ncnc21 97199686 FWWMZDOXSLRMKW-AWEZNQCLSA-N 307.361 2.410 30 40 DEEB C#CCOc1cc(F)ccc1NC(=O)N[C@](C)(CO)C1CC1 84640200 TZGYIIXEKSKKNV-MRXNPFEDSA-N 306.337 2.120 30 40 DEEB C=CCN(C)C(=O)N[C@H]1CCCN(c2ccc(F)cc2C)C1=O 195571320 BJNOYEUIKIGPMC-AWEZNQCLSA-N 319.380 2.457 30 40 DEEB CC1(C)CC(=O)C([C@@H]2C(=O)c3ccccc3C(=O)[C@H]2O)=C(O)C1 255189649 RGHVMLSRYVPMSF-PBHICJAKSA-N 314.337 2.244 30 40 DEEB CCN1OC2(CCN(Cc3ccc(C)c(C#N)c3)CC2)CC1=O 1549162145 OLUHVMVMSSCKGT-UHFFFAOYSA-N 313.401 2.385 30 40 DEEB N#Cc1cccc(C(=O)NCc2ccnc(N3CCCC3=O)c2)c1 575606772 FJMRBNNGRQFWNO-UHFFFAOYSA-N 320.352 2.010 30 40 DEEB C=CCC(OC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC 1679532 DOZDGFOFVBBESD-UHFFFAOYSA-N 320.341 2.285 30 40 DEEB COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c(OC)c1 6328186 KFYWQHLXILHSAF-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O 27499104 XEZBAUXNVJCZGE-VIZOYTHASA-N 313.273 2.328 30 40 DEEB C=C(Cl)CN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O 9154889 SRQDTYUNXAGQEM-ZDUSSCGKSA-N 309.709 2.114 30 40 DEEB O=C(NCC#Cc1ccccc1)c1ccccc1N1CCOCC1 64335731 QQKIQTALUKEKCF-UHFFFAOYSA-N 320.392 2.305 30 40 DEEB CCc1nc(NCCN(C)C)c(C#N)c2c1COC(C)(C)C2 4837452 RNLLGJDCOBQJCK-UHFFFAOYSA-N 302.422 2.340 30 40 DEEB CN(C)C[C@@](C)(O)CNc1ccc(C(F)(F)F)c(C#N)c1 97145279 ICSVOCBMLTWQQC-ZDUSSCGKSA-N 301.312 2.302 30 40 DEEB N#Cc1ccc(N2CCC[C@H](Nc3nccnc3C#N)C2)c(F)c1 68769000 GDIAZBRTNPFQJT-ZDUSSCGKSA-N 322.347 2.440 30 40 DEEB Cc1cc(C/N=C(/O)Nc2ncn(C(C)(C)C)n2)ccc1F 330803128 HULCLFNHTBZONY-UHFFFAOYSA-N 305.357 3.007 30 40 DEEB C=CCOc1cccnc1C(=O)NCCCCn1ccnc1 537151776 HLMVBTPHIYMPBE-UHFFFAOYSA-N 300.362 2.053 30 40 DEEB C=CCN1CCN(C(=O)c2cccn2C)Cc2ccc(C)nc21 96199056 XRJIFPQNRWPDRU-UHFFFAOYSA-N 310.401 2.377 30 40 DEEB C=CC[C@@H](CC)NC(=O)N[C@@H]1CCCN(c2ccnn2C)C1 252488203 INHYOHAQXPPFLB-ZIAGYGMSSA-N 305.426 2.043 30 40 DEEB C/C(=N\N)c1sc(-c2nc(C)c(/C(C)=N/N)s2)nc1C 16957815 JOWMEHSZVVZBJG-ZEELXFFVSA-N 308.436 2.249 30 40 DEEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1O 132933 GIXUPNUDDGQFEK-OAHLLOKOSA-N 312.329 2.014 30 40 DEEB C[C@](O)(CNC(=O)c1ccc(C#N)cn1)c1ccccc1Cl 97143391 PHSRODVGDHMWTN-INIZCTEOSA-N 315.760 2.244 30 40 DEEB N#Cc1cc(F)ccc1CSc1nnnn1C1CCOCC1 69975669 IHRSZCHZBSGJFU-UHFFFAOYSA-N 319.365 2.328 30 40 DEEB N#Cc1ccc(F)c(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c1 95347407 GHIALNIQESRENY-MRXNPFEDSA-N 323.327 2.360 30 40 DEEB CN1CCN(C2CCN(Cc3ccc(C#N)cc3F)CC2)C1=O 75131489 QOTBHLMNOVLCKQ-UHFFFAOYSA-N 316.380 2.029 30 40 DEEB N#Cc1ccc(F)c(CNC(=O)NCCc2cccc(O)c2)c1 89780625 MKILOIXTCFLYLU-UHFFFAOYSA-N 313.332 2.445 30 40 DEEB N#C/C(=N\Nc1cccc(O)c1)c1nc(O)c2ccccc2n1 16525162 IOAMFZGUZGRFHK-KGENOOAVSA-N 305.297 2.381 30 40 DEEB CN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 3217749 CNQRWZUUIDMKRS-UHFFFAOYSA-N 323.352 2.420 30 40 DEEB CCNC(=O)C[C@H]1S/C(=N\c2ccccc2C)N(C)C1=O 100204717 FDXKWQUWOLZNDX-UWENYHRYSA-N 305.403 2.083 30 40 DEEB COc1ccc(/N=C/c2ccc(OCC(N)=O)c(OC)c2)cc1 100384099 DVOBVFWUHOBWLA-VXLYETTFSA-N 314.341 2.319 30 40 DEEB CC(=O)Nc1nc(C(=O)N[C@H](C)c2ccc(C#N)cc2)cs1 31432625 JNUODBWKYJROCD-SECBINFHSA-N 314.370 2.464 30 40 DEEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc(O)c1 4808852 KECIXNGGMBXHOZ-DJKKODMXSA-N 304.309 2.466 30 40 DEEB C[C@@H](Nc1cccc(Cn2cccn2)c1)C(=O)N(C)CCC#N 79029550 VUGJXIQSOUXNNL-CQSZACIVSA-N 311.389 2.104 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1 222310215 USFMJVZBSHMYGN-SLVQYKKWSA-N 322.364 2.082 30 40 DEEB CN1CCN(c2cncc(C#N)n2)C[C@H]1c1ccccc1Cl 575603894 RRCITUDNMDFIOD-HNNXBMFYSA-N 313.792 2.495 30 40 DEEB CCn1cc(S(=O)(=O)N(CCC#N)c2ccc(F)cc2)cn1 96411178 FCOIXUUIILSCEJ-UHFFFAOYSA-N 322.365 2.151 30 40 DEEB CCOc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)SC)cc1 48452750 YBKVKKCJHRFORX-SECBINFHSA-N 303.405 2.482 30 40 DEEB C#CCNC(=O)CNC(=O)CC(c1ccccc1)c1ccccc1 50668768 ACKZDBVTVUJHRO-UHFFFAOYSA-N 320.392 2.074 30 40 DEEB Cc1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1O 3457928 JSPHXNIEHACCLB-UHFFFAOYSA-N 310.309 2.368 30 40 DEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccc(O)cc2)CC1 100964804 YQVVRRCDYXUSPE-PREQFACPSA-N 301.390 2.143 30 40 DEEB CC(=O)N1C(=O)/C(=N/Nc2ccccc2[N+](=O)[O-])c2ccccc21 104088011 HOLJKDDGHOLVLG-OBGWFSINSA-N 324.296 2.304 30 40 DEEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)[C@H]1CC1(Cl)Cl 105262071 QSLFFTDATZOXQE-NXEZZACHSA-N 303.189 2.338 30 40 DEEB Cc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1C 6831776 PQRIHDSDYYITHH-UHFFFAOYSA-N 313.386 2.278 30 40 DEEB C[C@@H](C#N)Sc1ccc(S(=O)(=O)N2CCCCC2)cn1 8392829 RGKAJXAQJGQCTK-NSHDSACASA-N 311.432 2.260 30 40 DEEB CC#CCN(C)S(=O)(=O)c1ccccc1Br 97379341 IKEKAMMWOKYBFL-UHFFFAOYSA-N 302.193 2.093 30 40 DEEB CCN1C(=O)C2(CCCCC2)N[C@H]1c1cc(C#N)n(C)c1C 95361129 RJLHFIVWNMDXKQ-OAHLLOKOSA-N 300.406 2.358 30 40 DEEB N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCCC1 32069943 KWTWQYHSFXIEHQ-UHFFFAOYSA-N 313.313 2.454 30 40 DEEB C#Cc1cccc(NC(=O)NCCCCN2CCC[C@@H]2CO)c1 77201340 VKONPCOTGNTILM-QGZVFWFLSA-N 315.417 2.026 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)COC 218374638 VTYBBHMDSNFEJN-MCIONIFRSA-N 313.806 2.397 30 40 DEEB N#Cc1ccc(OCCN[C@H](c2cccnc2)c2ncc[nH]2)cc1 195073124 QYLQTKORFKPCHN-QGZVFWFLSA-N 319.368 2.434 30 40 DEEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1cccnc1)O2 4689603 FQCZZNYYISGEBC-DTJGQCLQSA-N 321.340 2.446 30 40 DEEB CCOC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)c1ccccc1)C2 1831875 ZIAWRMHVMFDACK-RCDNUKIMSA-N 318.393 2.016 30 40 DEEB COC(=O)[C@@H]1C(=O)/C(=C/NC2CCCCC2)C(=O)CC1(C)C 100551692 VSWHLCIQFSQUNV-WONIAPNHSA-N 307.390 2.150 30 40 DEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)Cc1ccccc1)CCO2 107775471 WSCOEGZYVLTLEE-NUJGCVRESA-N 301.386 2.190 30 40 DEEB COc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1[N+](=O)[O-] 38342478 SXARDDOOSDGYBC-UHFFFAOYSA-N 316.273 2.079 30 40 DEEB in-vitro C=CCN1C(=O)S[C@H](CC(=O)Nc2ccc(OC)cc2)C1=O 4488329 UWIYJCXYBOOIDN-GFCCVEGCSA-N 320.370 2.274 30 40 DEEB N#Cc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)nc1 65515469 YFODDSZKYOOBDH-UHFFFAOYSA-N 319.324 2.075 30 40 DEEB CCc1cc(NCCNC(C)=O)n2c(nc3ccccc32)c1C#N 9319209 WEFUKIGJUHYXEX-UHFFFAOYSA-N 321.384 2.470 30 40 DEEB C#Cc1cccc(N(CC)S(=O)(=O)c2c(C)nn(C)c2C)c1 69388937 HMAWRIDLVUWYCB-UHFFFAOYSA-N 317.414 2.233 30 40 DEEB N#Cc1ccc(OCCCN2CCC[C@H]2Cn2cncn2)cc1 69665176 IREHRERUCKTGMH-INIZCTEOSA-N 311.389 2.083 30 40 DEEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)c1ccc(F)c(F)c1 71892473 NMSFFWFNAAOVTJ-SNVBAGLBSA-N 319.329 2.168 30 40 DEEB N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2)nc1N 18240431 DGQKUYNJNIVVAW-UHFFFAOYSA-N 309.354 2.138 30 40 DEEB C#CCOc1ccc(F)cc1NC(=O)CCCn1ccnc1 72295539 QPMICLIDSHFFQK-UHFFFAOYSA-N 301.321 2.453 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ncnc2sccc12 7718617 DGJHBIXVJNRYSF-CQSZACIVSA-N 304.375 2.125 30 40 DEEB CC(C)OCCN1CCC(NC(=O)C2(C#N)CCCC2)CC1 81996751 KCBPWCFLJGPWIF-UHFFFAOYSA-N 307.438 2.076 30 40 DEEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 18284405 GQPITIITUZJBSY-OAHLLOKOSA-N 319.320 2.183 30 40 DEEB N#CC1(C(=O)N2[C@H]3CC[C@H]2CN(Cc2cccnc2)C3)CCCC1 1565550062 OGBMPZHEXBPABL-IRXDYDNUSA-N 324.428 2.341 30 40 DEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cnn(-c3ccccc3)c2)C(=O)O1 102500565 IJPNWUUEZXHXPJ-OZSKJFCKSA-N 322.320 2.101 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCO[C@@H]2CCC[C@@H]21 53380587 BVCRBTMONBALJX-VBNZEHGJSA-N 300.358 2.105 30 40 DEEB COc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1OC 4697721 HHLCPVRPFWFMAV-GZTJUZNOSA-N 324.344 2.126 30 40 DEEB Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1O 27525449 BOXRAFFNVRSRMI-WOJGMQOQSA-N 306.325 2.202 30 40 DEEB C=CCN(CCc1ccccc1)C(=O)CCNC(=O)[C@H]1C[C@H]1C 58326138 ZTICDCJUNVHRNU-WBVHZDCISA-N 314.429 2.406 30 40 DEEB O=C1Nc2ccccc2[C@@]1(O)[C@H]1CCc2ccccc2/C1=N\O 100353526 PERULPAGJLYZOA-LZXOOWFCSA-N 308.337 2.267 30 40 DEEB N#CCOC(=O)c1ccccc1SCC(=O)N1CCCC1 3533062 ZOOSCKVBKUXJNL-UHFFFAOYSA-N 304.371 2.081 30 40 DEEB CCN(Cc1cccc(Cl)c1)S(=O)(=O)N(C)CCC#N 48670606 ZOPVIZSJCUXWHM-UHFFFAOYSA-N 315.826 2.252 30 40 DEEB N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 6316391 WQTLMRGOJOKIRH-UHFFFAOYSA-N 316.338 2.130 30 40 DEEB C=CCNC1=NC(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S1 4689949 CAEDXBAMSGKZMF-LBPRGKRZSA-N 303.387 2.097 30 40 DEEB Cc1nn(CCOc2ccc(Cl)cc2)c(=O)c(C#N)c1C 7442237 NLXCOQXFZWBSGC-UHFFFAOYSA-N 303.749 2.464 30 40 DEEB N#Cc1ccccc1OCC(=O)NCc1nc2ccc(F)cc2[nH]1 80874212 GTGFFLWEJPDHBQ-UHFFFAOYSA-N 324.315 2.269 30 40 DEEB CC(C)(C)[C@@H](C#N)NS(=O)(=O)c1ccc2c(c1)CCCO2 95983454 JVZUMAHZYVWVOA-CQSZACIVSA-N 308.403 2.228 30 40 DEEB C/N=C(/NCc1ccc(COCC(F)(F)F)cc1)N(C)C 95964224 YYHAWTIXEFTMKS-UHFFFAOYSA-N 303.328 2.403 30 40 DEEB Cc1cc2occ(CC(=O)N3CCN(CC#N)CC3)c2cc1C 75144482 KFZVGNPSQHWSGO-UHFFFAOYSA-N 311.385 2.260 30 40 DEEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccccc3)[C@@]2(N)C#N)cc1 218044720 RUWGGRWSZFLMLO-IKGGRYGDSA-N 312.394 2.156 30 40 DEEB C[C@@H](C1CC1)n1cc(N=C(O)N2[C@H]3CC[C@H]2[C@H](CO)C3)cn1 329800651 YKFQOOJCXIBCOV-LVGORTOPSA-N 304.394 2.245 30 40 DEEB CC[C@H](C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1)c1ccccc1 225680904 SVNUXFRZCPMRQG-INIZCTEOSA-N 321.380 2.325 30 40 DEEB COc1ccc(/C(C[C@]2(O)C(=O)Nc3ccccc32)=N\O)cc1 13409596 FAWHICXLSKPQDK-JFPYRBRCSA-N 312.325 2.104 30 40 DEEB COc1ccc(CCC(=O)Nc2ccc(/C(N)=N/O)cc2)cc1 17052398 GPUBNJIRZBKNQT-UHFFFAOYSA-N 313.357 2.361 30 40 DEEB N#C[C@H]1C(=O)/C(=C\Nc2ncccn2)C(=O)C[C@@H]1c1ccccc1 100938269 DVWSQFWGIWCRDF-BVFUPINUSA-N 318.336 2.238 30 40 DEEB COc1cccc(-n2c(SCC#N)nnc2-c2cnccn2)c1 4093405 COXKXKIZROGSOV-UHFFFAOYSA-N 324.369 2.349 30 40 DEEB C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NC(C)C)cc1 48548296 NXQOENZCBHKTPW-UHFFFAOYSA-N 311.407 2.023 30 40 DEEB C/C(=N/N1CCOCC1)c1ccc(O)c(CN2CCCCC2)c1 95348634 XYQZJAPDZVXVMF-CYVLTUHYSA-N 317.433 2.434 30 40 DEEB Cc1cc(=O)[nH]c(N/N=C\c2ccccc2Br)n1 28628977 CWZVPKMOHISAJS-AUWJEWJLSA-N 307.151 2.287 30 40 DEEB O=C1CC(c2cccs2)CC(=O)C1=C1N[C@H]2CCCC[C@H]2N1 9287755 ZYTFFIBJHUTQML-YOGCLGLASA-N 316.426 2.479 30 40 DEEB CC[C@@H]1CCCC[C@H]1NC(=O)NCCCc1n[nH]c(N)c1C#N 65595104 TXLQQPQTIDSHOQ-DGCLKSJQSA-N 318.425 2.064 30 40 DEEB CC(C)[C@H](N[C@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 97034648 KEHHRYMHQGBALT-PBHICJAKSA-N 315.417 2.092 30 40 DEEB Cc1cc(C)nc([C@@H](C#N)C(=O)CN(C)C(=O)OC(C)(C)C)n1 78665037 XQXYFCKFPFZIOT-LBPRGKRZSA-N 318.377 2.137 30 40 DEEB CC[C@H](C)[C@H](NCc1ccc(C#N)cc1Br)C(N)=O 97233198 ASWNDUDPWDQHST-ZANVPECISA-N 324.222 2.310 30 40 DEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 521883 XBABANZOLAVOII-CYBMUJFWSA-N 317.316 2.290 30 40 DEEB CC(C)[C@@H](C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 22880856 DKMVIBWLZIFJHY-OAHLLOKOSA-N 314.433 2.430 30 40 DEEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCCO)[C@H]3C[C@@H]12 4073619 PXEBPWGMOBBRIV-XLKGFZLASA-N 307.434 2.273 30 40 DEEB biogenic C[C@H](NC(=O)CO/N=C(/N)C1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 107336606 WOEOWDCHWHYHCN-JURCDPSOSA-N 307.438 2.406 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC#Cc1ccccc1 12780108 RARALBGWNIMXFS-OAHLLOKOSA-N 304.349 2.493 30 40 DEEB CC(C)Cc1ccc([C@H](C)NC(=O)Cn2cnc(C#N)n2)cc1 14143770 ZNZHPZFXUKEMBC-ZDUSSCGKSA-N 311.389 2.226 30 40 DEEB CN(CCOc1cccc(C#N)c1)C(=O)CC1(O)CCCC1 81378298 KUSRTDZGJDIGAB-UHFFFAOYSA-N 302.374 2.091 30 40 DEEB C#CCOc1cc(F)ccc1NC(=O)N[C@@](C)(CO)C1CC1 84640202 TZGYIIXEKSKKNV-INIZCTEOSA-N 306.337 2.120 30 40 DEEB Cn1cccc1C(=O)N(CCC#N)c1ccc2c(c1)OCCO2 79000417 HCYIGPUVTBBHEV-UHFFFAOYSA-N 311.341 2.357 30 40 DEEB O/C(=N/Cc1ccc2c(n1)CCCC2)[C@H]1CCc2nncn2C1 329025358 VFGPDIQTSLNOHG-ZDUSSCGKSA-N 311.389 2.271 30 40 DEEB C=CCOC[C@H]1CN(C(=O)NC2CCCC2)Cc2nccn2C1 96187864 WTEUNDLIEXCLSR-CQSZACIVSA-N 318.421 2.170 30 40 DEEB O=C(O)COc1ccccc1/C=N/Nc1ccc(Cl)nn1 19320821 CJHHVZDBVZGGCC-VIZOYTHASA-N 306.709 2.039 30 40 DEEB N#Cc1ccncc1N1CC(Cn2cc(Br)cn2)C1 1889089299 HIRJVHCRGYFHLP-UHFFFAOYSA-N 318.178 2.049 30 40 DEEB CCOC(=O)/C(=N\Nc1ccc(F)cc1F)C(=O)C(F)(F)F 100206226 GTMUFKKJGIGKHO-OCKHKDLRSA-N 324.205 2.427 30 40 DEEB C[C@@H]1CN(CC2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 65562457 DLWQJRGZEXXIKI-HUUCEWRRSA-N 314.433 2.279 30 40 DEEB COc1cccc(/N=N/c2c(N)nn3c(N)c(C#N)cnc23)c1 4666070 TUXSSJBAQVODEJ-FMQUCBEESA-N 308.305 2.189 30 40 DEEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1nc(C)c(C)[nH]c1=O 89958948 MXJTZHWTAMUDJF-UHFFFAOYSA-N 324.384 2.311 30 40 DEEB COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1O 71255860 CMFGBLHCLKLQIG-DUXPYHPUSA-N 302.282 2.414 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cc(C)on1)C2 96039651 VMZCHRTWQUVZBW-DOTOQJQBSA-N 320.389 2.197 30 40 DEEB CC1(C)CC(=O)C([C@H]2C(=O)c3ccccc3C(=O)[C@H]2O)=C(O)C1 255189652 RGHVMLSRYVPMSF-YOEHRIQHSA-N 314.337 2.244 30 40 DEEB CCNC(=S)N/N=C/c1cccn1-c1ccc(OC)cc1 6026501 GXBOCBVOGMMXNT-GZTJUZNOSA-N 302.403 2.304 30 40 DEEB C#CCSc1cccc(C(=O)N[C@H](C(N)=O)c2ccccc2)c1 152969238 FSTCWOASAWCCCH-INIZCTEOSA-N 324.405 2.368 30 40 DEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100301414 AVKFOVRIWNSBHF-AFNPBZJVSA-N 306.365 2.382 30 40 DEEB C=C(Br)CNC(=O)N[C@H]1CCO[C@H](C2CC2)C1 119519213 XGVKMKFMXBRAAF-QWRGUYRKSA-N 303.200 2.152 30 40 DEEB CCN(CC)C(=O)N1CCN(Cc2ccccc2C#N)CC1 29915252 UKEKAEGXFUAQGP-UHFFFAOYSA-N 300.406 2.138 30 40 DEEB CC1=NNC(=O)/C1=N\OC(=O)Nc1ccc(Cl)c(Cl)c1 16161070 FPOLUEOSBHPREW-UHFFFAOYSA-N 315.116 2.404 30 40 DEEB CC(C)(C)c1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)no1 101372629 GDIMATNPZIOVRB-SNVBAGLBSA-N 312.329 2.328 30 40 DEEB N#Cc1cc(F)ccc1N1CCN(c2ccc(C(N)=O)cc2)CC1 78291204 XALIHUHASDQXRF-UHFFFAOYSA-N 324.359 2.123 30 40 DEEB CN(c1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)cnc1N 95426630 BUMLRCLPUKBEME-UHFFFAOYSA-N 322.777 2.014 30 40 DEEB C=CCNC(=O)N[C@@H](C)c1cc(F)ccc1N1CCC(O)CC1 72270474 DMDRENQMRLZSMC-LBPRGKRZSA-N 321.396 2.333 30 40 DEEB C/C=C/CCN/C(=N/C)N1CCC(OC[C@@H]2CCCO2)CC1 88983260 RBKPRFULUVGXGE-CWDCEQMOSA-N 309.454 2.188 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc([N+](=O)[O-])ccc2Cl)C1=O 409127375 QQCMOEIBMFBXDD-YRNVUSSQSA-N 307.693 2.327 30 40 DEEB CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O 76236781 YQECBLMEUJENPA-HNNXBMFYSA-N 304.346 2.350 30 40 DEEB Cc1nc(CC/C(O)=N/S(C)(=O)=O)oc1-c1ccccc1 78611879 UINGLRPZMDEEJA-UHFFFAOYSA-N 308.359 2.499 30 40 DEEB N/C(=N\CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cn1 225235017 GXCDXYKBKOMERL-UHFFFAOYSA-N 324.344 2.440 30 40 DEEB CCC[C@@H](C)CS(=O)(=O)/N=C(\O)c1ccn2cncc2c1 96493298 RLAICZPQDVEWIK-LLVKDONJSA-N 309.391 2.405 30 40 DEEB N#C[C@]1(C=O)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 252516897 XQDTZJRELDUSEJ-BBWFWOEESA-N 311.362 2.335 30 40 DEEB CCN(CCC#N)Cn1ncn(CCc2ccccn2)c1=S 60381880 OUBSKJUVGRHNGL-UHFFFAOYSA-N 316.434 2.245 30 40 DEEB N#Cc1cccc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1 22991587 SHOAAIINHYAZEN-UHFFFAOYSA-N 311.385 2.033 30 40 DEEB COc1ccc2c(c1)OC[C@@H](C(=O)NCC#Cc1ccccc1)C2 58357663 GWLQSLNUIJDAEO-KRWDZBQOSA-N 321.376 2.414 30 40 DEEB C=CC/N=C(\NCc1ccsc1)N(C)Cc1cnn(C)c1 84318407 JENHXBPJSLSMNA-UHFFFAOYSA-N 303.435 2.245 30 40 DEEB CC/N=C(/NCCN1CCCC[C@H]1C)NCc1ccccn1 95350514 QOKASJILNDQWNG-OAHLLOKOSA-N 303.454 2.011 30 40 DEEB COc1ccc2ccccc2c1/C=N/Nc1[nH]c(=O)nnc1C 3947133 WYGNHBPYARXEJY-RQZCQDPDSA-N 309.329 2.081 30 40 DEEB C=CCO[C@@H](C)C(=O)NC[C@H](c1c(F)cccc1F)N(C)C 71908876 YZXWDCNIXYOFEZ-SMDDNHRTSA-N 312.360 2.275 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1ccccc1 17357530 OLRIUCNGIUOWGK-UHFFFAOYSA-N 323.396 2.155 30 40 DEEB N#Cc1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1N 8715300 QMDCQFPVCJTZID-UHFFFAOYSA-N 313.271 2.138 30 40 DEEB CCN(CC)[C@@H](C/N=C(/N)N1CCSCC1)c1ccco1 97001324 CSZYGVXDYWCDHH-ZDUSSCGKSA-N 310.467 2.026 30 40 DEEB CN(C)/C=C(/C(=O)c1cc(F)c(F)cc1Cl)S(C)(=O)=O 29764010 DSGYDQNHKNCONK-WDZFZDKYSA-N 323.748 2.249 30 40 DEEB C(=N/Nc1nn[nH]n1)\c1cn(Cc2ccccc2)c2ccccc12 408974013 UOCOGDRKCSPCPS-VCHYOVAHSA-N 317.356 2.649 30 40 DEEB Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C#N 72224692 PQOVQKULQXWLOW-UHFFFAOYSA-N 302.378 2.319 30 40 DEEB COc1c(Br)cc(Br)cc1C(=O)NO 226290385 NWQQQGYQCQWCFE-UHFFFAOYSA-N 324.956 2.339 30 40 DEEB Cc1ccc(NC(=O)C/C(N)=N/OC(=O)c2ccccc2)cc1 96486175 LPFHZXSRTSRONG-UHFFFAOYSA-N 311.341 2.453 30 40 DEEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C 100272080 CJYUMXMICQEOQV-VVLLMFOMSA-N 305.403 2.192 30 40 DEEB COc1ccccc1[C@H](O)CNC(=O)Nc1ccc(C#N)cc1 31098223 HTXWSOPVNZIZKN-OAHLLOKOSA-N 311.341 2.422 30 40 DEEB C=CC[n+]1c(SCC(=O)O)n[nH]c1-c1cccc(Cl)c1 8554887 GBIRATXNFQZFIA-UHFFFAOYSA-O 310.786 2.380 30 40 DEEB C=C(Br)CN(C)[C@H](C(N)=O)c1cccc(F)c1 95431837 VYHJMPZEEUKBRL-NSHDSACASA-N 301.159 2.193 30 40 DEEB COc1ccc(/C(N)=N/OCc2nnc(SC)s2)cc1 58367196 DRRMWIRVEXMHSP-UHFFFAOYSA-N 310.404 2.106 30 40 DEEB N#Cc1cccc(S(=O)(=O)/N=C(\O)CCc2ccco2)c1 48600616 KOBLQTHYVDTWSN-UHFFFAOYSA-N 304.327 2.429 30 40 DEEB N#Cc1ccc(OCc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1F 71889194 FWDYLXIXABRUEM-UHFFFAOYSA-N 315.260 2.283 30 40 DEEB CC[C@H](C#N)S(=O)(=O)NC(C)(C)Cc1cccc(OC)c1 89941827 NEVVRSBULYNSAR-CQSZACIVSA-N 310.419 2.238 30 40 DEEB C=CCN(Cc1cccs1)S(=O)(=O)CC1CCOCC1 96427651 NXNWFFCXUCRSQF-UHFFFAOYSA-N 315.460 2.493 30 40 DEEB C[C@@H](C(=O)Nc1nccs1)N(C)Cc1cccc(C#N)c1 26329960 LOUQXRDRXRCGJG-NSHDSACASA-N 300.387 2.474 30 40 DEEB COc1ccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)cc1 44711342 ORYTVLJIFKWJFP-UHFFFAOYSA-N 323.400 2.300 30 40 DEEB COC(=O)CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13477870 RKMIQCRJWKZHCK-MDWZMJQESA-N 310.266 2.244 30 40 DEEB COc1ccc(OC)c([C@H]2NC(=S)NC(C)=C2C(C)=O)c1 361618 JCJIFXMJJAHONK-CQSZACIVSA-N 306.387 2.086 30 40 DEEB N#C/C(=N/Nc1cccc([N+](=O)[O-])c1)C(=N)N1CCCCC1 70828 MKIXSRMPCZSBLW-ZMERPEMGSA-N 300.322 2.349 30 40 DEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)Cc1ccccc1)CCO2 107775474 WSCOEGZYVLTLEE-JFIYKMOQSA-N 301.386 2.190 30 40 DEEB N#Cc1cc([N+](=O)[O-])cn(CCOc2cccc(Cl)c2)c1=O 27787868 UEBKIGCZJMZLCG-UHFFFAOYSA-N 319.704 2.361 30 40 DEEB C[C@@](C#N)(NC(=O)CN1CCC[C@H](C(F)(F)F)C1)C1CC1 58345036 DDZZRLUULKLOCZ-AAEUAGOBSA-N 303.328 2.069 30 40 DEEB Cc1cc(O)ccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5009273 OHBTXMYTFXYYAA-UHFFFAOYSA-N 320.352 2.294 30 40 DEEB N=C1NN(c2ccccc2)C(=N)/C1=N\Nc1ccccc1[N+](=O)[O-] 4477466 OYMZXAIJSWTIEJ-GTFFCMHSSA-N 323.316 2.342 30 40 DEEB N#Cc1cccnc1SCC(=O)NC(=O)NC1CCCCC1 7051849 AKJFAGSLBGSONJ-UHFFFAOYSA-N 318.402 2.204 30 40 DEEB CCc1n[nH]c2c1[C@@H](c1ccc(C#CCCO)cc1)CC(=O)N2 67559086 YQTLVXAZKHRGTJ-CQSZACIVSA-N 309.369 2.180 30 40 DEEB NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 17206447 OUSQBRVIFQKRBA-UHFFFAOYSA-O 311.192 2.181 30 40 DEEB C=CCOC(=O)c1cc(I)ccc1O 39951616 WIBKEDWSVFJMFY-UHFFFAOYSA-N 304.083 2.340 30 40 DEEB CCC[C@H](C#N)NC(=O)Cc1ccn(-c2ccc(F)cc2)n1 96426340 CNSVWKBVLZAGSA-CQSZACIVSA-N 300.337 2.362 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)CCC2 5308325 HFMKRHFNNIMBHQ-MRXNPFEDSA-N 320.414 2.448 30 40 DEEB Cc1ccc(C#N)c(N2CCC[C@H](COc3cnccn3)C2)n1 2298183847 BJGMXUQZQOFDMU-AWEZNQCLSA-N 309.373 2.347 30 40 DEEB COC(=O)/C=C/C(C(C)=O)=C(\C)NCc1ccc(OC)cc1 100285423 OVAOAHORPJZRRB-KDNHCMJDSA-N 303.358 2.377 30 40 DEEB COC(=O)[C@@H](NC[C@H]1Cc2ccccc2O1)c1cccc(C#N)c1 83030138 IPWCLJXYCTUCPE-AEFFLSMTSA-N 322.364 2.366 30 40 DEEB CC(C)n1nc2c(cc1=O)CN(c1cccc(F)c1C#N)CC2 78614626 JRKIFGZITGIHAL-UHFFFAOYSA-N 312.348 2.398 30 40 DEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(F)cc1 8300641 FCJQAGZCULMHPP-HEHGZKQESA-N 317.433 2.456 30 40 DEEB biogenic,in-vitro N#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 60336149 WPVMRIJTIGQEAT-CHWSQXEVSA-N 318.174 2.428 30 40 DEEB C=CCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12816884 MJTOJOSVSPYRIE-UHFFFAOYSA-N 319.364 2.361 30 40 DEEB CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccc(F)cc1 5243221 AUONFVCRFMPUGR-GGYZLSAUSA-N 308.334 2.338 30 40 DEEB CN(CC(=O)NCC1(c2ccccc2)CC1)c1ccc(C#N)cn1 71821878 JFOJMQRQMABLEQ-UHFFFAOYSA-N 320.396 2.237 30 40 DEEB CCO[C@@H]1CCCN(C(=O)[C@H](C)Oc2cccc(C#N)c2)C1 71825651 LSQACTAERSNRNL-XJKSGUPXSA-N 302.374 2.353 30 40 DEEB COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(F)F 7891663 HQMSNISXFZXZMM-REZTVBANSA-N 324.287 2.134 30 40 DEEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(C#N)cc2Cl)n1 97081322 WSSYYNHFERYZSA-UHFFFAOYSA-N 322.777 2.419 30 40 DEEB COC(=O)[C@]12CCC[C@@H]1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C2 97145495 WSCIHHSEPBEEHO-WBMJQRKESA-N 315.329 2.246 30 40 DEEB N#Cc1ccc(OCCN[C@@]2(CO)CCc3ccccc32)cc1 89857956 QOPREFBGAUOXKX-LJQANCHMSA-N 308.381 2.361 30 40 DEEB CCOC(=O)/C(Br)=N\Nc1ccc([N+](=O)[O-])cc1 68602753 YMSGGNAAHDVJMH-UKTHLTGXSA-N 316.111 2.278 30 40 DEEB C=CCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)O 217563885 WGAOOQSJXQOSPZ-UHFFFAOYSA-N 312.391 2.060 30 40 DEEB CN1CCCC[C@H]1CN1CCN(Cc2cc(C#N)cs2)CC1 93148124 SBQUPNJHBALXCS-INIZCTEOSA-N 318.490 2.222 30 40 DEEB COC1=CC(=O)[C@@]2(Oc3cc(OC)cc(OC)c3C2=O)[C@@H](C)C1 255998931 RFCKBUUKRORCHH-XYZCENFISA-N 318.325 2.157 30 40 DEEB C=CCNC(=S)Nc1nc(OC)cc(N2CCCC[C@H]2C)n1 260717808 PRSKIVQIGNFTEQ-LLVKDONJSA-N 321.450 2.336 30 40 DEEB Cc1ccc(-n2ccn3c(SCC#N)nnc3c2=O)cc1C 46047415 SRRMJYVEEKWCDK-UHFFFAOYSA-N 311.370 2.113 30 40 DEEB C=CCN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)C1CCCC1 102386609 IEOIXWSEQKARQT-GASCZTMLSA-N 318.417 2.119 30 40 DEEB O=C1NN=C[C@@H]1CCC/N=C/c1cc(Br)ccc1O 100241899 UDFIUIDTCIVMIF-HXBVQPGFSA-N 324.178 2.086 30 40 DEEB CCn1cc(/C=N/n2c(SC)nnc2C(F)F)c(C)n1 2790028 HJJKLZBWAHNYBJ-LHHJGKSTSA-N 300.338 2.345 30 40 DEEB C#CCOC(=O)[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1 66231259 BGHQPVZIDZNTGX-QGZVFWFLSA-N 323.348 2.343 30 40 DEEB CCc1c(C)sc(NC(=O)c2c(C)c(C)n[nH]c2=O)c1C#N 68677684 WDQYYRWOIJRSRG-UHFFFAOYSA-N 316.386 2.443 30 40 DEEB COC(=O)c1ccccc1CN(C)C(=O)c1ccc(C#N)c(C)n1 71914156 PYTMELLQCIDIQX-UHFFFAOYSA-N 323.352 2.321 30 40 DEEB COc1ccc(C(=O)O/N=C(\N)Cc2ccccc2)cc1OC 78500665 BEGSQCJGYNZEAD-UHFFFAOYSA-N 314.341 2.376 30 40 DEEB CCN1CCN(C[C@@H](C)CNc2ccc(C#N)cc2F)CC1 189445759 BTULBGTYXWWIRO-AWEZNQCLSA-N 304.413 2.383 30 40 DEEB C[C@H]1CN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CCO1 28894084 CSNFYKKLSFCQDD-NSHDSACASA-N 319.430 2.158 30 40 DEEB C#CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cc(CC)ccc21 101070057 PLPXPSOXDZRYPL-ZCXUNETKSA-N 324.409 2.373 30 40 DEEB CCOc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1 104055580 GSTWFXVFPFMCNN-CQSZACIVSA-N 309.325 2.441 30 40 DEEB N#Cc1ncn(CC(=O)N2CCC[C@H]2c2cccs2)c1C#N 97379801 PPUOHDNDWFWWHC-LBPRGKRZSA-N 311.370 2.052 30 40 DEEB N#Cc1c(F)cccc1N1CCN(CCc2ccccn2)CC1 29856134 HHLJYCYRJBGZBV-UHFFFAOYSA-N 310.376 2.457 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)[C@H](NC(=O)c1ccco1)C(C)C 69415616 GKUACHSTQWTYJE-TZMCWYRMSA-N 305.378 2.042 30 40 DEEB CC(C)[C@H](N[C@@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 97034646 KEHHRYMHQGBALT-YOEHRIQHSA-N 315.417 2.092 30 40 DEEB C=CCSCC(=O)NCCNC(=O)c1ccccc1Cl 49221550 XQDVOSSWZBWTJQ-UHFFFAOYSA-N 312.822 2.105 30 40 DEEB N#Cc1ccc(N2CC(Cn3cc(Br)cn3)C2)nc1 1889089333 UTSJKCQICSJNCS-UHFFFAOYSA-N 318.178 2.049 30 40 DEEB C/N=C(/NCCc1ccccn1)NCCc1ccccc1F 73410087 MARBFNUIUNVKIQ-UHFFFAOYSA-N 300.381 2.171 30 40 DEEB C=CCNC(=O)NC[C@@H](c1cccc(Cl)c1)N1CCOCC1 65604232 VPLSSYHBOLIDCX-HNNXBMFYSA-N 323.824 2.199 30 40 DEEB COCCn1cc(NC(=O)N(CCC#N)Cc2ccco2)cn1 79358826 MYNDTMCDGNBNJG-UHFFFAOYSA-N 317.349 2.070 30 40 DEEB COc1cccc(N2CC[C@@H](CNc3cnc(C#N)cn3)C2)c1 133295619 NVUYCKRFVGSTOR-ZDUSSCGKSA-N 309.373 2.295 30 40 DEEB Cc1ccc(COc2ccc(/C=N/N3CC(=O)NC3=O)cc2)cc1 8217257 SMWIGLPLLUKWPI-VXLYETTFSA-N 323.352 2.460 30 40 DEEB Cc1nnc(N2CC(Nc3ncc(C#N)cc3Cl)C2)s1 1888842985 XNBHPBHYNLGCMW-UHFFFAOYSA-N 306.782 2.067 30 40 DEEB COC(=O)COc1cccc(NC(=O)c2cccc(C#N)c2)c1 40511084 AFUMJJAQBBFNAV-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB Cc1cc(C)n(NC(=O)c2cc(Cl)ccc2O)c(=O)c1C#N 2635221 IIOWIPWTVRCNND-UHFFFAOYSA-N 317.732 2.080 30 40 DEEB N#CCCNC(=O)CN1CCC[C@H](c2nc3ccccc3o2)C1 29827807 AMXLUZVXABQTHG-ZDUSSCGKSA-N 312.373 2.037 30 40 DEEB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 15593833 ACFPVKMGVYKSJG-UHFFFAOYSA-N 300.339 2.214 30 40 DEEB C=C(C)CNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@H]1C 7679693 LWHGHPLXZJNAFQ-IJLUTSLNSA-N 314.524 2.230 30 40 DEEB C=CC/N=C(\NCCc1nccn1C(F)F)NCc1ccco1 69738911 PZEVRSPPIUKRMS-UHFFFAOYSA-N 323.347 2.335 30 40 DEEB C[C@H]1OCC[C@H]1NC1CCC(Oc2ncccc2C#N)CC1 527350098 JXUOSWQXLNOPGK-TWRYWWQQSA-N 301.390 2.410 30 40 DEEB OC[C@]1(F)CCN(/C(O)=N/Cc2ccc3ncccc3c2)C1 328724856 YURDMFAFEMXDGV-INIZCTEOSA-N 303.337 2.055 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cc(C)on1)C2 96039653 VMZCHRTWQUVZBW-RDJZCZTQSA-N 320.389 2.197 30 40 DEEB C=C[C@]12CN(C)[C@@H]3[C@@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@H]32 584567106 NFYYATWFXNPTRM-SDKNNZSNSA-N 322.408 2.028 30 40 DEEB C=CCN1C(=O)N[C@H](c2cccc(C#N)c2)C(C(=O)OC)=C1C 10354288 QLIVQZHMLFSMJX-OAHLLOKOSA-N 311.341 2.258 30 40 DEEB N#Cc1cccnc1NC1CN(c2ncnc3ccsc23)C1 1888870212 CTQJZMFVIWDNJV-UHFFFAOYSA-N 308.370 2.259 30 40 DEEB Cc1nnc(N2CCN(CCc3ccccc3)CC2)c(C#N)c1C 24055423 LGSIFVLGLZTSFR-UHFFFAOYSA-N 321.428 2.330 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccn(-c2ccccc2)n1 40554257 DCDQTGPPRJJLLB-KRWDZBQOSA-N 311.389 2.339 30 40 DEEB CN(CCCOc1ccc(Cl)cc1)CC(=O)N(C)CCC#N 52450851 MFFMISIOFAOOIV-UHFFFAOYSA-N 323.824 2.413 30 40 DEEB CCN(CC(=O)N1CCO[C@H](C)C1)[C@@H](C)c1ccc(C#N)cc1 42741818 ZBTSRWHHXHXDLC-CABCVRRESA-N 315.417 2.188 30 40 DEEB Cc1nc(SCC(=O)NC[C@@H]2CCCO2)c(C#N)c(C)c1C 7060278 IJBKGJZTTCZEHC-ZDUSSCGKSA-N 319.430 2.266 30 40 DEEB CC(C)CCC[C@@H](C)N/C(N)=N/Cc1nnc2ccccn12 104156238 YJMHTEKGCMBLND-CYBMUJFWSA-N 302.426 2.348 30 40 DEEB N#CCC[C@H](C#N)CN1CCC(NC(=O)c2ccccc2)CC1 25305213 YEROOJFRJCXTGX-OAHLLOKOSA-N 310.401 2.324 30 40 DEEB N#C[C@@H](C(=O)C1CCC1)c1nc(N)nc(Nc2ccccc2)n1 49391483 UFEFYQZNVSNKRR-LBPRGKRZSA-N 308.345 2.174 30 40 DEEB Cn1cnnc1SCC(=O)Nc1ccccc1SCC#N 6063515 CLWILVQBQRQVNP-UHFFFAOYSA-N 319.415 2.162 30 40 DEEB COc1ccccc1S(=O)(=O)NCc1ccc(C#N)cc1 15043213 WCLLGJTVYVTBQE-UHFFFAOYSA-N 302.355 2.045 30 40 DEEB Cc1nc2ccccc2n(CCCNc2ccc(C#N)cn2)c1=O 97049865 CHHPXERXRCHOML-UHFFFAOYSA-N 319.368 2.474 30 40 DEEB CC[C@@H](C)NC(=O)CSc1nc(C)cc(COC)c1C#N 4973665 XPPOOYXLTOENHG-SNVBAGLBSA-N 307.419 2.415 30 40 DEEB C#CCN1CCCC[C@H]1C(=O)Nc1cc(OC)c(OC)cc1C 69432433 SSNCTJDEIFKFES-HNNXBMFYSA-N 316.401 2.438 30 40 DEEB C[C@@H]1CN=C(N2CCN(c3ncc(C#N)cc3Cl)CC2)S1 71922399 ZYJLNEYMYRISDU-SNVBAGLBSA-N 321.837 2.220 30 40 DEEB C#Cc1cccc(NC(=O)CN(C)c2cncc(SC)n2)c1 195575565 AYYFJNRTTMHMHU-UHFFFAOYSA-N 312.398 2.255 30 40 DEEB N#C/C(=N\Nc1cc(-c2ccccc2)n[nH]1)C1=NC(=O)CS1 5387632 IRUZRAGKUFQISC-WOJGMQOQSA-N 310.342 2.040 30 40 DEEB N#Cc1ccnc(OCC2CCN(C[C@@H]3CCCO3)CC2)c1 1848652482 MWVJKOPIKILELN-INIZCTEOSA-N 301.390 2.223 30 40 DEEB C#CCOC(=O)c1cc(OCC)c2cc(OC)c(OC)cc2n1 1888926436 WEGMCUFAFRTYTL-UHFFFAOYSA-N 315.325 2.441 30 40 DEEB O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cccnc1 539389 DZWZHMOGNIQLOL-DNTJNYDQSA-N 307.288 2.294 30 40 DEEB CCN(CC(=O)N1CCO[C@@H](C)C1)[C@@H](C)c1ccc(C#N)cc1 42741821 ZBTSRWHHXHXDLC-GJZGRUSLSA-N 315.417 2.188 30 40 DEEB COc1csc(C(=O)N2CCN([C@H](C#N)C(C)C)CC2)c1 78974324 QGBJUFGBEZXFGD-CYBMUJFWSA-N 307.419 2.063 30 40 DEEB CCNC(=S)N/N=C/c1cc(Cl)c(OC)c(OC)c1 3577202 RIEAELXGDGFSSN-VIZOYTHASA-N 301.799 2.175 30 40 DEEB C[C@@H](NC1CCN(c2ccc(C#N)cn2)CC1)C1CCOCC1 95421721 BOVDYIFNTWTBDP-CQSZACIVSA-N 314.433 2.327 30 40 DEEB COC(=O)CCN(Cc1ccc(C#N)cc1)C[C@@H]1CCCO1 71908325 PMYSQYQQXZNBQF-INIZCTEOSA-N 302.374 2.102 30 40 DEEB N#CCNC(=O)CN(CCc1ccc(Cl)cc1)CC1CC1 71909873 GBTPAEBVALDAAR-UHFFFAOYSA-N 305.809 2.234 30 40 DEEB COc1ccc(C#N)cc1NC(=O)NCc1ccccc1CO 69808682 YXTUKUTVCSYPDY-UHFFFAOYSA-N 311.341 2.381 30 40 DEEB Cc1nc(-c2nc[nH]n2)sc1C(=O)[C@H](C#N)c1ccccn1 76016901 SDUAIPHAUQALSP-SECBINFHSA-N 310.342 2.122 30 40 DEEB Fc1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)cc1 408728916 AMHBHCZWBMQDGD-OCKHKDLRSA-N 319.315 2.037 30 40 DEEB N#Cc1ccccc1OCC(=O)O[C@@H]1CCC[C@H]1n1cccn1 78446300 AKZILGGZPDKBTI-GDBMZVCRSA-N 311.341 2.471 30 40 DEEB CSC[C@@H]1CCN([C@H]2CCN(c3sccc3C#N)C2=O)C1 245338910 PFFKPUXKEPRSEO-YPMHNXCESA-N 321.471 2.410 30 40 DEEB CC1CCN(c2nn(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 256048968 XLBQLUZMDDODCV-UHFFFAOYSA-N 312.333 2.283 30 40 DEEB Cc1ccc(Cl)c(O[C@@H](C)C(=O)N2CCN(CC#N)CC2)c1 75144494 QFLWHQPGSLXVBG-ZDUSSCGKSA-N 321.808 2.084 30 40 DEEB C=CC/N=C(\NCCCc1ccccc1)NCc1nccn1C 75611913 GCIYXXRBMQKMKG-UHFFFAOYSA-N 311.433 2.274 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O 13136149 UEYHCYAXVLPEAV-IYKHNKEISA-N 310.353 2.226 30 40 DEEB N#C[C@@H]1[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]([C@@H]2[C@]35Br)[C@]14Br 239563097 VXIBBDPFXBILQQ-VYRJUINTSA-N 300.981 2.159 30 40 DEEB CCc1nn2c(=O)cc(CNc3cccc(C#N)c3)nc2s1 30290036 KYMHOAUSRDRNCF-UHFFFAOYSA-N 311.370 2.197 30 40 DEEB O=C1CNC(=O)N1Cc1ccc(/N=C/c2ccccc2O)cc1 32765445 STNIBDCTUTXKCH-GIJQJNRQSA-N 309.325 2.195 30 40 DEEB CCC(CC)N(CCOC)S(=O)(=O)c1ccc(C#N)cc1 47414262 ZYFQVZTXDKHHRL-UHFFFAOYSA-N 310.419 2.384 30 40 DEEB N#Cc1ccccc1OCCN1CCCC[C@H]1Cn1cncn1 69629846 LAPSSBWNQIUWNI-INIZCTEOSA-N 311.389 2.083 30 40 DEEB CCn1c(C)nnc1SCC(=O)Nc1ccc(C#N)cc1 20034212 POJJAJLLKPKCLD-UHFFFAOYSA-N 301.375 2.209 30 40 DEEB CNc1cc(N2CCC[C@H]2CNCc2ccc(C#N)cc2)ncn1 72276610 RXLROIGDBISPLO-INIZCTEOSA-N 322.416 2.149 30 40 DEEB CC[C@@H]1CN(C(C)=O)CC[C@@H]1NCc1ccc(OC)c(C#N)c1 89948869 AWHZCCLSKRWTFZ-WBVHZDCISA-N 315.417 2.303 30 40 DEEB COC(=O)c1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 408964434 RNSFTIIBCBQLAJ-VXLYETTFSA-N 312.325 2.088 30 40 DEEB CO[C@@H]1CCN(C(=O)c2cccc(C#N)c2)[C@H]1Cc1ccncc1 96200301 FXFNHDIZMDRXPH-ZWKOTPCHSA-N 321.380 2.425 30 40 DEEB CCO[C@@H]1C[C@@H](N(C)CC(=O)N(C)CCC#N)C12CCCC2 96419745 METGOMVMJZDURX-HUUCEWRRSA-N 307.438 2.028 30 40 DEEB CN(C)C[C@](C)(O)CNc1ccc(Br)cc1C#N 96008537 AMRQHQOSZDSDEO-CYBMUJFWSA-N 312.211 2.045 30 40 DEEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccncc4)cnc3c2c1 500130 ROHRNOJZIPIUQP-AWQFTUOYSA-N 319.324 2.164 30 40 DEEB Cc1nn(CC(=O)c2ccc3c(c2)CCCC3)c(=O)c(C#N)c1C 14245404 YKNURPKTDSNIRE-UHFFFAOYSA-N 321.380 2.494 30 40 DEEB CC1(C)Cc2c(sc(NC(=O)CCC(=O)O)c2C#N)CO1 6760405 MQTHLVGCRYALII-UHFFFAOYSA-N 308.359 2.274 30 40 DEEB Cc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1C 7234865 PJOPLRYMXSWEDI-VIFPVBQESA-N 301.375 2.115 30 40 DEEB COc1ccc(CN/C(N)=N/Cc2cccs2)cc1OC 83960207 ZBUHPTWIHAJTAX-UHFFFAOYSA-N 305.403 2.370 30 40 DEEB COC(=O)c1ccc(CSc2nc(C)c(C#N)c(N)n2)cc1 225891193 YKKKCHVKKALSIC-UHFFFAOYSA-N 314.370 2.318 30 40 DEEB C=CCN1CCC2(CCN(C(=O)c3ccoc3C)CC2)C1=O 96046825 KZKRUKDHUDJDDT-UHFFFAOYSA-N 302.374 2.229 30 40 DEEB C#CCN1CCC[C@H]1C(=O)Nc1cnc(-c2ccccc2)nc1 72277422 HNZSWBGLQKFGRR-INIZCTEOSA-N 306.369 2.180 30 40 DEEB CC(C)NC(=O)Nc1ccc(CNC(=O)CSCC#N)cc1 58224467 LUXMKIKPNQKHPK-UHFFFAOYSA-N 320.418 2.089 30 40 DEEB CC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F 13408019 OWHGHPQVXMPDNH-CXUHLZMHSA-N 303.196 2.083 30 40 DEEB CC1(C)NC(=O)N(CCSCc2ccc(C#N)cc2)C1=O 31421318 RMAJOFXUIKJMQH-UHFFFAOYSA-N 303.387 2.122 30 40 DEEB C#CCOc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1 78712949 HGHTWWXLHPWOPC-UHFFFAOYSA-N 304.346 2.162 30 40 DEEB C=C1C[C@H]2[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H](C1)N2C 6003146 AVOJQKKMOHRDQQ-KBMXLJTQSA-N 307.415 2.492 30 40 DEEB CCc1n[nH]c([C@@H]2CN([C@H](C)c3ccc(C#N)cc3)CCO2)n1 107323035 AKJZLVJVELFGCC-DOMZBBRYSA-N 311.389 2.373 30 40 DEEB CN(C)C(=O)NC1CC2(CCN(Cc3cccc(C#N)c3)C2)C1 108530828 YBFPFHUATRVROE-UHFFFAOYSA-N 312.417 2.184 30 40 DEEB Cc1nc(SCC(=O)N2CCCC2=O)c(C#N)c(C)c1C 7059169 QPADSBMZAMKZKA-UHFFFAOYSA-N 303.387 2.120 30 40 DEEB C[C@@H]1C(=O)N(C[C@@H](C#N)CCC#N)C(=O)N1c1ccc(F)cc1 71855315 VBKLNVZBWVNLMH-VXGBXAGGSA-N 314.320 2.426 30 40 DEEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1nnnc1N2 18195664 LWUGOZCIDPBTHR-CYBMUJFWSA-N 301.737 2.349 30 40 DEEB C[C@H](NC(=O)Nc1ccn(CCCC#N)n1)C1CCOCC1 97016033 YSAXLBJOKWTTLR-LBPRGKRZSA-N 305.382 2.123 30 40 DEEB CCCNc1ccc(C#N)cc1NC(=O)[C@@H]1CN(CC)CCO1 89960218 WVEUOUIERWQWPG-INIZCTEOSA-N 316.405 2.039 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 76253179 DODJCQUAPYSUQX-ZDUSSCGKSA-N 305.359 2.319 30 40 DEEB CC[C@H](C/N=C(/N)N(C)C1CC1)N1CCc2ccccc2C1 195559295 SGSWJNJBYATTMT-MRXNPFEDSA-N 300.450 2.232 30 40 DEEB C=CCO[C@H]1CO[C@]2(CCCN(C(=O)c3cccnc3)C2)C1 96223588 XJCUXOIQRZNWOS-NVXWUHKLSA-N 302.374 2.048 30 40 DEEB CCCC(=O)[C@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N/OCC 100743227 WULKMVHJDWOWAT-ZPRTWGCZSA-N 311.378 2.153 30 40 DEEB biogenic CC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)NC1=O 8198566 PVXKCZJALZEMFZ-AAWHYMEISA-N 307.375 2.035 30 40 DEEB COC[C@@]12CCCO[C@H]1CCN(C(=O)C1(C#N)CCCC1)C2 1565548339 XRGLOSJEGDPJNO-YOEHRIQHSA-N 306.406 2.114 30 40 DEEB CCC(=O)C1=C(N[C@@H](C)C(=O)O)C[C@@H](c2ccccc2)CC1=O 100951972 FDPQVGKSANZLHZ-WCQYABFASA-N 315.369 2.429 30 40 DEEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cnccn1 23190749 XWUDMODXOKVMCG-UHFFFAOYSA-N 305.259 2.277 30 40 DEEB CCOC(=O)Nc1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C 1426329 NMSKDMCLDKAKPK-UHFFFAOYSA-N 312.329 2.289 30 40 DEEB N#Cc1cccc(C(=O)NCc2ccc(N3CCCC3)nc2)c1 12987035 AHJQTNBILBJJCD-UHFFFAOYSA-N 306.369 2.483 30 40 DEEB C[C@H]1CCOCCN1S(=O)(=O)c1ccc(C#N)cc1Cl 96002040 FDQRSELWPLSSPE-JTQLQIEISA-N 314.794 2.011 30 40 DEEB N#Cc1c(F)cccc1NCCNC(=O)c1c[nH]c2ncccc12 65785140 RPTUWCATYGWFDF-UHFFFAOYSA-N 323.331 2.416 30 40 DEEB Cc1cc([N+](=O)[O-])ccc1C(=O)N(CCC#N)C1CCOCC1 71889102 BCFLSAIFUKBJOB-UHFFFAOYSA-N 317.345 2.438 30 40 DEEB Cc1cccc([C@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2cnn(C)c2)c1 71892379 FZSYPFCQCXYBDT-ZIAGYGMSSA-N 319.386 2.177 30 40 DEEB Cc1nnc(NCC[S@](=O)Cc2ccccc2)c(C#N)c1C 69777709 WUMSCGSWPDZHBY-JOCHJYFZSA-N 314.414 2.326 30 40 DEEB CS(=O)(=O)C[C@@H](NCc1ccc(C#N)cc1)c1ccccc1 97033652 BDFQRNTXQFACRR-QGZVFWFLSA-N 314.410 2.434 30 40 DEEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1O 409354549 HKDGGJMRIVDYGS-UHFFFAOYSA-N 315.716 2.343 30 40 DEEB COc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)ccc1O 76253211 GNUTZPXTOIBQEO-CQSZACIVSA-N 306.387 2.125 30 40 DEEB Cn1ncc(C(=O)NCc2ccc(C#N)cc2)c1-n1cccc1 45408796 SKIVFGPXMYHVEZ-UHFFFAOYSA-N 305.341 2.012 30 40 DEEB C#CCN/C(=N/CC)N1CCO[C@H](c2ccc(Cl)s2)C1 97229894 VSBCUKCVXMQKPI-NSHDSACASA-N 311.838 2.374 30 40 DEEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(-n2ccnc2)cc1 13637586 DWXJFTVULDJDOS-UDWIEESQSA-N 308.345 2.100 30 40 DEEB N#CCCN(C(=O)CS(=O)(=O)C1CCCC1)c1ccccc1 78999867 VWTXCIQDODCDNX-UHFFFAOYSA-N 320.414 2.291 30 40 DEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(C)C[C@H](C)C#N 106073091 BDLIRIGIPUFAIS-NEPJUHHUSA-N 323.356 2.006 30 40 DEEB N#Cc1ccccc1NC(=O)COC(=O)Cc1ccsc1 3275359 UJGWHUFFNJGXDS-UHFFFAOYSA-N 300.339 2.344 30 40 DEEB N#Cc1cnn(C(=O)CCC(=O)c2ccc3c(c2)CCC3)c1N 64446978 MZFWIKBYHGOPBP-UHFFFAOYSA-N 308.341 2.129 30 40 DEEB N#Cc1c(NC(=O)c2n[nH]cc2[N+](=O)[O-])sc2c1CCCC2 13959788 ZVLGKBNSHHAZPE-UHFFFAOYSA-N 317.330 2.382 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 5868428 LOEBPMMXLJJKGS-LLVKDONJSA-N 309.325 2.063 30 40 DEEB CN1C(=O)/C(=N\NC(=S)Nc2ccccc2)c2ccccc21 17201414 LJROMFVCMPFPBP-JXAWBTAJSA-N 310.382 2.354 30 40 DEEB CCOC[C@@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1 96187795 GJLXWCOGHYQLDV-QGZVFWFLSA-N 310.401 2.423 30 40 DEEB C=CCN(C(=S)Nc1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 575423134 YILYQWGDIPEGHK-HNNXBMFYSA-N 324.471 2.449 30 40 DEEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccc(O)cc1 499257 LOTGEHUKBQWSGN-DJKKODMXSA-N 304.309 2.466 30 40 DEEB C=CCNC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 14399454 SXIYJAOUNODMLI-UHFFFAOYSA-N 324.446 2.152 30 40 DEEB CN(C)C(=O)[C@H]1CN(Cc2ccc(C#N)cc2)c2ccccc2O1 40468500 OGPHKXUHCSKLDG-GOSISDBHSA-N 321.380 2.414 30 40 DEEB N#C[C@@H](C(=O)NC[C@H]1CCCO1)C(=O)c1cccc2ccccc12 103502326 OTTPRRXQDFVHFK-RHSMWYFYSA-N 322.364 2.457 30 40 DEEB Cc1nnc(N(C)Cc2ccc3c(c2)OCCO3)c(C#N)c1C 24053694 AEAPYORQLAXXRE-UHFFFAOYSA-N 310.357 2.373 30 40 DEEB O=C1C(Cl)(Cl)[C@H]2C=C[C@]([C@@H]3CO3)(O2)C1(Cl)Cl 4293597 IPAFNGHOHURQGY-JCGDXUMPSA-N 303.956 2.010 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1nc(O)c2cc(F)ccc2n1 58290460 WMXWRDBUKPWEDT-QMMMGPOBSA-N 307.350 2.257 30 40 DEEB Cc1nc(SCCN2C(=O)CCC2=O)c(C#N)c(C)c1C 28013357 QHPFEWGQVOUVFM-UHFFFAOYSA-N 303.387 2.120 30 40 DEEB Nc1nc2c(c(=O)[nH]1)[C@H]([C@H]1CC=CCC1)C1=C(CCCC1=O)N2 20673892 ZKPLFAIWQXDXGQ-JOYOIKCWSA-N 312.373 2.225 30 40 DEEB CN(C)S(=O)(=O)c1cccc(COc2ccc(C#N)cc2)c1 3327302 WPEZZLBSFZAVMO-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)Cc2cccs2)c1 5786798 ZDDRVVUBERVRJE-UHFFFAOYSA-N 300.339 2.344 30 40 DEEB COc1cccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)c1 7214824 CPPVQGUUEXUIMC-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB CC(C)(C)[C@@H](O)CN1CCN(Cc2ccc(C#N)cc2)CC1 69630531 ABENXZOJOBDMGJ-KRWDZBQOSA-N 301.434 2.083 30 40 DEEB Cc1cccc(S(=O)(=O)Nc2nn(C)cc2C#N)c1Cl 97033908 XFVXLQMQFAJTKP-UHFFFAOYSA-N 310.766 2.054 30 40 DEEB C#CCN(CC#C)S(=O)(=O)c1c(Cl)cccc1Cl 95962394 LDEFHOBITFXXON-UHFFFAOYSA-N 302.182 2.251 30 40 DEEB C[C@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1 20432092 KOHMBPWRRUKBMJ-NSHDSACASA-N 319.430 2.015 30 40 DEEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1c(Cl)cccc1Cl 1573181 UMPLBAUFDHFUNL-BQBZGAKWSA-N 308.124 2.013 30 40 DEEB C=CCn1c(S[C@H]2C[C@H](C)OC2=O)nc2ccsc2c1=O 26085984 DJSSQEPQJDEPLR-WPRPVWTQSA-N 322.411 2.440 30 40 DEEB N#Cc1ccccc1OCCN1CCN(c2nccs2)CC1 43117064 ZJPGVDSWKKRXHB-UHFFFAOYSA-N 314.414 2.216 30 40 DEEB N#CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9183138 YHLXFQRSGFVWQE-GFCCVEGCSA-N 306.749 2.259 30 40 DEEB COc1cccc(N2CCN(c3ccc(N)cc3C#N)CC2)c1 20135213 OKRVYUAETYYFDH-UHFFFAOYSA-N 308.385 2.476 30 40 DEEB N#Cc1cccc(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c1 69652936 MIMKKCZMJNNMQQ-UHFFFAOYSA-N 308.301 2.258 30 40 DEEB C/N=c1\scc(C)n1/N=C/c1cc(OC)c(OC)c(OC)c1 211074909 JBFWYWKPGQPOTP-ASFOJOQISA-N 321.402 2.297 30 40 DEEB C[C@H](c1cccc(C#N)c1)N1CCN(Cc2ccnc(N)c2)CC1 225616459 AXOAHTSATHDREI-OAHLLOKOSA-N 321.428 2.414 30 40 DEEB Cc1ccc(C/N=C(\N)N(C)C2CC2)c(OC[C@H]2CCCO2)c1 195559371 AUTQSCJQQBBHRL-MRXNPFEDSA-N 317.433 2.462 30 40 DEEB C=CCOc1ccc([C@@H](O)C2(C(=O)OC)CCOCC2)cc1 575436937 YMMRTPKYDHEJPF-OAHLLOKOSA-N 306.358 2.255 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1 8069395 DJYDQIOILDOZQF-UHFFFAOYSA-N 312.300 2.171 30 40 DEEB CC1(C)CC(=O)C2=C(O1)C(=O)O[C@@H]2c1ccc([N+](=O)[O-])cc1 1593412 FLAACZQRBQSNCC-GFCCVEGCSA-N 303.270 2.215 30 40 DEEB Cc1nc2ccccc2n1CCCNC(=O)CSCC#N 57346313 OEHOOEFDXFPOIT-UHFFFAOYSA-N 302.403 2.108 30 40 DEEB COc1ccc(CN/N=C/c2ccc(O)c(O)c2)cc1OC 20195982 NVOHCSJBUSSMAA-RQZCQDPDSA-N 302.330 2.239 30 40 DEEB Cc1ccc(CO)cc1NS(=O)(=O)c1cc(C#N)ccc1C 304294509 HEZZUDWOSVCDDV-UHFFFAOYSA-N 316.382 2.468 30 40 DEEB C=CCSCC(=O)Nc1ccc(CN2CCOCC2)cc1 72286718 MFULDGRFAJCEHF-UHFFFAOYSA-N 306.431 2.377 30 40 DEEB C[C@@H](Nc1cc(N2CCC[C@@H]2CO)ncn1)c1ccc(C#N)cc1 72276105 GQYQOBSFIAZYIL-CZUORRHYSA-N 323.400 2.482 30 40 DEEB CC(C)(C)[C@H](C#N)NC(=O)Cc1ccc(N2CCCC2=O)cc1 72313718 NIDOCCPHGWFMPA-HNNXBMFYSA-N 313.401 2.410 30 40 DEEB CCO[C@H]1C[C@H](O)C12CCN(c1ccc(Cl)c(C#N)n1)CC2 95400824 ZKBGFRMSGLWLBP-KBPBESRZSA-N 321.808 2.363 30 40 DEEB COc1ccc(OC)c(/C=N/Nc2ncccc2[N+](=O)[O-])c1 409094814 GHDFIJAZRVGDEJ-CXUHLZMHSA-N 302.290 2.453 30 40 DEEB C=CCC(F)(F)C(=O)Nc1nc(C(=O)OCC)c(Cl)[nH]1 1538324871 XCUAMSSZVQFPJT-UHFFFAOYSA-N 307.684 2.390 30 40 DEEB C=CCCS(=O)(=O)NC[C@H](O)c1ccc(Cl)c(F)c1 96485856 IABFSROPZBFLHS-LBPRGKRZSA-N 307.774 2.008 30 40 DEEB C=CCN1CCc2c(nnn2CC2CC2)[C@@H]1COCC1CC1 96045416 UCMNEHTXRGBWAK-INIZCTEOSA-N 302.422 2.200 30 40 DEEB C=C(C)CNC(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 163278365 ZDAAINIOTWFMJW-CQSZACIVSA-N 303.406 2.460 30 40 DEEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1ccc2c(c1)OCO2 103503846 AZGMOZLRTYBZKQ-CYBMUJFWSA-N 314.341 2.187 30 40 DEEB Cc1noc(C)c1CN(C)C[C@@H](O)COc1ccc(C#N)cc1 42132995 LYUADHIIOJWQIS-OAHLLOKOSA-N 315.373 2.035 30 40 DEEB CCCN/C(=N/C)NCc1cccc(COCCOCC)c1 95397051 VKJZQPXKIDAVNI-UHFFFAOYSA-N 307.438 2.315 30 40 DEEB C=CCc1cc(CN2CCC(NC(C)=O)CC2)cc(OC)c1O 92669542 SUVTXTAYKWJEFH-UHFFFAOYSA-N 318.417 2.230 30 40 DEEB CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cc1cccnc1 71903631 NXUMWFAWJCJAEA-UHFFFAOYSA-N 322.412 2.086 30 40 DEEB CN(C)c1ccc(NC(=O)NCc2cc(C#N)ccc2F)cn1 76069185 LHPNAXPJAUZIFB-UHFFFAOYSA-N 313.336 2.480 30 40 DEEB CN(C)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 40511931 MHPRQCQWSVOUEG-UHFFFAOYSA-N 314.345 2.111 30 40 DEEB N#CCCSc1ccccc1NC(=O)CN1CCCC1=O 95953551 SHEAKFIJVGPPDU-UHFFFAOYSA-N 303.387 2.253 30 40 DEEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(F)cc1 218448526 ZOVQODVJEYECAF-SOUVJXGZSA-N 311.378 2.273 30 40 DEEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)NO)o1 226290457 HMUVSBWYAOSERQ-QPJJXVBHSA-N 304.258 2.382 30 40 DEEB C=CCO[C@H]1CCN(C(=O)[C@H]2CCOC2)[C@H]1Cc1ccccc1 96200425 MAXYAKLAGPEEOW-BZSNNMDCSA-N 315.413 2.438 30 40 DEEB CC(=O)Nc1ccc(S(=O)(=O)N/N=C(/C)C=C(C)C)cc1 17148068 IRTUEINVWGZHNJ-WJDWOHSUSA-N 309.391 2.265 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2cccc([N+](=O)[O-])c2)cc1 31729508 BPIUHQAWACPABD-GDNBJRDFSA-N 319.342 2.216 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 4540466 YLLHZMXAFFNGCT-CQSZACIVSA-N 307.321 2.147 30 40 DEEB COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@@H](CSC)C1 107359694 QYVCJTWLVULNCC-HIFRSBDPSA-N 304.415 2.457 30 40 DEEB CCC(=O)Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 58291520 FKQMXHFYYCXMTP-UHFFFAOYSA-N 311.281 2.303 30 40 DEEB Cc1nc(OCC(=O)N[C@](C)(C#N)C2CC2)c2ccccc2n1 6553711 UFGMMHFHMZDJJJ-QGZVFWFLSA-N 310.357 2.126 30 40 DEEB CN(C(=O)c1cccn(Cc2ccccc2)c1=O)C1(C#N)CCC1 66321311 XUMKLXDZQFJPSF-UHFFFAOYSA-N 321.380 2.415 30 40 DEEB N/C(=N/Cc1cc(Cl)ccc1OC(F)F)N1CCOCC1 97011891 SOLUOZSMPCBDCX-UHFFFAOYSA-N 319.739 2.088 30 40 DEEB Cc1nnc(SCCn2c(C)csc2=O)c(C#N)c1C 97080583 RGLWFPCIYXZUBG-UHFFFAOYSA-N 306.416 2.289 30 40 DEEB CC/N=C(/NC)NC[C@H](c1ccccc1OC)N1CCCC1 73935202 MNALAFSCWZMQIF-OAHLLOKOSA-N 304.438 2.017 30 40 DEEB CC(C)[C@H](NC(=O)c1ccccc1)c1nnn(CCCC#N)n1 96409199 SLSIQMHIEXLSNG-AWEZNQCLSA-N 312.377 2.104 30 40 DEEB C[C@@H](OCC(F)(F)F)/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53527494 ACBBJCAYNDMABE-SSDOTTSWSA-N 315.255 2.422 30 40 DEEB C[C@H]1C[C@H](C)CN(Cc2nc3ccccc3c(=O)n2CC#N)C1 10897345 DBGNIPISXIKCRE-KBPBESRZSA-N 310.401 2.398 30 40 DEEB COc1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)cc1 3245316 TXZSUZGEECYTNV-UHFFFAOYSA-N 310.309 2.362 30 40 DEEB CS[C@H]1C(C(=O)c2ccccc2C)=C(CC(=O)O)C(=O)N1C 62716226 GNDXSWBMMOQLDX-INIZCTEOSA-N 319.382 2.110 30 40 DEEB N#Cc1cc(N)ccc1N1CCN(C(=O)c2cccs2)CC1 70462125 ZZZUIIWRNFSHKQ-UHFFFAOYSA-N 312.398 2.164 30 40 DEEB CCOC[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC 218448276 ZOVQODVJEYECAF-ILXRZTDVSA-N 311.378 2.273 30 40 DEEB C[C@@H](Cn1cnc(C#N)c1C#N)C(=O)c1ccc(F)c(F)c1 97379907 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C=CC/N=C(/NCCCC)NC[C@H]1CCN(CC(F)(F)F)C1 75583361 NKTQAGABVQPAQG-CYBMUJFWSA-N 320.403 2.392 30 40 DEEB CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1sc2c(c1C#N)CCC2 61721746 ZCSQDGAYQDGGTR-GHMZBOCLSA-N 304.371 2.404 30 40 DEEB C=CCn1nc(-c2ccc(F)cc2)cc(C(=O)OCC)c1=O 225965462 DWMXMVZGHSWTKU-UHFFFAOYSA-N 302.305 2.412 30 40 DEEB C=CCNS(=O)(=O)c1cc(F)c(Br)cc1OC 96500055 UOGJCBDUDMUUCV-UHFFFAOYSA-N 324.171 2.061 30 40 DEEB CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O 67243 HEYCFWUXXQESRI-AWEZNQCLSA-N 301.302 2.298 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)O)c2)c1 24346867 OAQITYBCVDOAMW-UHFFFAOYSA-N 319.313 2.306 30 40 DEEB O=C1/C(=N\O)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 4701335 HBURSLTXXVCXIH-VKAVYKQESA-N 310.269 2.176 30 40 DEEB N#CCCN(CCC#N)C(=O)CSC[C@@H](O)c1ccccc1 58264263 DNUPGQJTBBEELR-OAHLLOKOSA-N 317.414 2.109 30 40 DEEB C=C(Br)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 48833598 JWMDPVLMDOUPNC-UHFFFAOYSA-N 311.091 2.099 30 40 DEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(O)c1 4156159 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304.349 2.255 30 40 DEEB CSC1(CNC(=O)NCC#Cc2ccccc2)CCOCC1 78940075 YNBAEQDTTMCNBF-UHFFFAOYSA-N 318.442 2.250 30 40 DEEB C=C(C)[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1cccs1 1641840 DKKGMWQNBVYUFD-CZUORRHYSA-N 307.415 2.149 30 40 DEEB C[C@@H](C(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 79352554 OGFNOBMSWKULOJ-FZMZJTMJSA-N 322.430 2.098 30 40 DEEB C#CCN(c1nccs1)S(=O)(=O)c1cncc(Cl)c1 95974099 QKBHPYABOOYEKZ-UHFFFAOYSA-N 313.791 2.020 30 40 DEEB C=CCNS(=O)(=O)c1cc(C)c2c(c1)C(C)(C)C(=O)N2CC 71195952 XCSHWHVNDBMECB-UHFFFAOYSA-N 322.430 2.103 30 40 DEEB OC(=Nc1ncn(C2CCCCC2)n1)[C@H]1CCc2nncn2C1 329051071 RFONPDOBKAYCRF-NSHDSACASA-N 315.381 2.225 30 40 DEEB CCC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1C 97097287 PLVPKMTXNTWYRT-CQSZACIVSA-N 320.414 2.389 30 40 DEEB N#CC1(NC(=O)COc2ccc(C(=O)O)cc2)CCCCC1 13412990 CIWXDMODNFNNRL-UHFFFAOYSA-N 302.330 2.106 30 40 DEEB C#CCOc1ccc(NC(=O)c2ccc(C(=O)OC)cn2)cc1 72273236 PVWXCQMNFSAVBG-UHFFFAOYSA-N 310.309 2.133 30 40 DEEB COCCCn1c(S[C@H](C#N)C2CCCCC2)n[nH]c1=O 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CCCC(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97144734 DELNJSGENWVTNJ-CYBMUJFWSA-N 316.361 2.352 30 40 DEEB C[C@H]1CN(c2ccc(C(F)(F)F)cc2C#N)CCS1(=O)=O 97142330 RTDBIDZKAHDCTD-VIFPVBQESA-N 318.320 2.200 30 40 DEEB C=C(Cl)CS(=O)(=O)N(C)Cc1csc([C@@H](C)OC)n1 195578820 PFHHKDVIBTXZAF-SECBINFHSA-N 324.855 2.365 30 40 DEEB CC(C)(C)c1cnc(CNS(=O)(=O)c2ccc(C#N)cc2)o1 80785309 QYEGBOQETZIFOQ-UHFFFAOYSA-N 319.386 2.322 30 40 DEEB CC(C)CCN1C(=O)c2ccc(C(=O)OCC#N)cc2C1=O 6787597 AKWCZWNUOAJNCV-UHFFFAOYSA-N 300.314 2.009 30 40 DEEB C=CCN1CC[C@]2(CN(C(=O)c3ccc(C)o3)C[C@H]2C)C1=O 1614928618 GEOXJGJXHXSCOO-SJKOYZFVSA-N 302.374 2.085 30 40 DEEB Cc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)n1 6968591 DIRHEMPPDSADSQ-UHFFFAOYSA-N 313.288 2.196 30 40 DEEB COC(=O)c1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 16096376 MSMJMSFRCCSUPG-UHFFFAOYSA-N 316.338 2.146 30 40 DEEB C[C@H](CC#N)NC(=O)c1cnn2c(-c3ccccc3)ccnc12 69900244 MOGGOPLURXJGQQ-GFCCVEGCSA-N 305.341 2.428 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)CC 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Cc1nc(C(=O)N2CCCC[C@H]2Cn2cccn2)ccc1C#N 69968384 VDRAFWXMGRZNLC-HNNXBMFYSA-N 309.373 2.153 30 40 DEEB CCO[C@@H]1C[C@H](O)C12CCN(C(=O)C1(C#N)CCCCC1)CC2 89986275 QEYMJYHWCZYRLF-LSDHHAIUSA-N 320.433 2.239 30 40 DEEB CCS(=O)(=O)CC/C(N)=N/OCc1ccc(F)cc1Cl 75612245 YWEGYBNGDYVHGK-UHFFFAOYSA-N 322.789 2.093 30 40 DEEB COc1cc(/C=N/N2C(=O)CSC2=S)cc(Cl)c1O 409342349 DMAMDQADAPPWJD-YIXHJXPBSA-N 316.791 2.248 30 40 DEEB Cc1cccnc1CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N 96499750 BPNPWNNGQDUUNQ-DZGCQCFKSA-N 316.405 2.239 30 40 DEEB N#Cc1cccc(C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)c1 245053693 PGIONMAHHIWHNE-WKILWMFISA-N 322.368 2.468 30 40 DEEB O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1cccc(Cl)c1 26257904 MDNRNNFVRMZOJH-QMMMGPOBSA-N 305.725 2.099 30 40 DEEB COc1ccnc(N/N=C(\C)c2ccc3c(c2)OCCCO3)n1 46097574 PHBYXDCBVYAQQU-YBFXNURJSA-N 314.345 2.483 30 40 DEEB Cc1cccnc1CNC(=O)NCCOc1ccc(C#N)cc1 74106703 NKXONQLODSHJEC-UHFFFAOYSA-N 310.357 2.140 30 40 DEEB C=CCNS(=O)(=O)c1ccc(NC2CCCC2)c(C(=O)O)c1 217567900 FOEDCRYNVZLQDW-UHFFFAOYSA-N 324.402 2.204 30 40 DEEB COCCCCC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 74674091 UERTUFAOWFSXQS-QGZVFWFLSA-N 315.417 2.040 30 40 DEEB Cc1nc(CN2CCCN(c3ccnc(C#N)c3)CC2)cs1 288000981 SAFVEIQGBJQELK-UHFFFAOYSA-N 313.430 2.431 30 40 DEEB COC(=O)c1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 447634 KOSIKBMKZMCOFW-AWQFTUOYSA-N 323.356 2.354 30 40 DEEB C=CCn1cccc(C(=O)Nc2ccc(OC)cc2OC)c1=O 1397095 QEERXEDLDIQNOJ-UHFFFAOYSA-N 314.341 2.304 30 40 DEEB CN1CCN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 4905207 HDXLSHZNIRHIJG-SFQUDFHCSA-N 314.345 2.436 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCc2cccnc2)cc1Cl 58560976 AWYMIORRPWNHJD-UHFFFAOYSA-N 321.789 2.128 30 40 DEEB CO/N=C/c1ccc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 36396399 GZXISAFYIUSJAC-XNTDXEJSSA-N 308.359 2.177 30 40 DEEB C[C@@H](OC(=O)CS(=O)(=O)C(C)(C)C)c1ccc(C#N)cc1 95453767 KSZGJAXESGNERW-LLVKDONJSA-N 309.387 2.376 30 40 DEEB N#CCn1c(=O)n2nc(-c3ccc(F)cc3)nc2c2ccccc21 62637848 ZAXYYURRKRHTGU-UHFFFAOYSA-N 319.299 2.374 30 40 DEEB C[C@H](OCc1ccccc1)/C(O)=N/S(=O)(=O)c1cccnc1 48532600 YSOBZEBVNCLLKW-LBPRGKRZSA-N 320.370 2.332 30 40 DEEB C/N=C(/NCCCOC1CCCCC1)NC[C@H](O)c1ccco1 95397711 DLCYOUTWJDVAMY-HNNXBMFYSA-N 323.437 2.217 30 40 DEEB CO[C@]1(C)C[C@H](NC(=O)Cc2ccc(OCC#N)cc2)C1(C)C 73267875 POPWJOMUHMLEDW-MAUKXSAKSA-N 316.401 2.451 30 40 DEEB CCCCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 100631222 HPGPWMPRGADPCF-UHFFFAOYSA-N 307.357 2.109 30 40 DEEB CCCNC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N 32775980 QGRWPOOTBVRKQI-LLVKDONJSA-N 305.403 2.471 30 40 DEEB CC/C(=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)N1CCCC1 508015 DIXAWOKKVCXKMB-YPDDLIOESA-N 307.390 2.104 30 40 DEEB N#Cc1nccnc1N[C@@H]1CCN(c2c(F)cccc2F)C1 88751164 UIOYQZKIPFAWHU-SNVBAGLBSA-N 301.300 2.317 30 40 DEEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1Cc1cccs1 3425342 CMOWCYBKHQCEAW-UHFFFAOYSA-N 310.382 2.337 30 40 DEEB Cc1nc(CN2CC[C@@H](CNc3ncccc3C#N)C2)oc1C 65531094 QTOQGMUFBFICKC-AWEZNQCLSA-N 311.389 2.492 30 40 DEEB N#Cc1ccc(Br)c(NC(=O)N2CCC(O)CC2)c1 585141465 VDJYVXYAVMDSGT-UHFFFAOYSA-N 324.178 2.309 30 40 DEEB N#Cc1cc(F)c(N2CCC[C@@H](C(=O)NC3CC3)C2)c(F)c1 58281392 AXUHCNGKMRPYAO-LLVKDONJSA-N 305.328 2.331 30 40 DEEB CC(=O)/C(=C\Nc1nc(C)cc(Cl)n1)C(=O)C(F)(F)F 100038650 HCPDZQTWTWHVEU-QPJJXVBHSA-N 307.659 2.455 30 40 DEEB C=CCN1CCN([C@H](c2nnnn2C2CCCC2)C(C)C)CC1 19445969 HDAHGYUWXBUTPK-INIZCTEOSA-N 318.469 2.289 30 40 DEEB Cc1ccc(S(=O)(=O)NC/C(=N/O)c2ccccc2)cc1 6214503 BAPORXGNVYXSML-ICFOKQHNSA-N 304.371 2.152 30 40 DEEB C=CCn1c(SCC(=O)OCC)nc(C(F)(F)F)cc1=O 1403048 FBTPOZZRYNXHPJ-UHFFFAOYSA-N 322.308 2.103 30 40 DEEB C[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100807818 ZGSIUXJGHMMDAO-QDFMMOOJSA-N 306.325 2.456 30 40 DEEB Cc1cc(C(=O)N(C)C2(C#N)CCC2)ccc1N1CCNC1=O 66321432 IFAPIPBTGLEQFK-UHFFFAOYSA-N 312.373 2.043 30 40 DEEB N#CCCN(CCO)Cc1cc(Br)ccc1F 69704462 MBAQWCRLXZPKBJ-UHFFFAOYSA-N 301.159 2.296 30 40 DEEB Cn1cc([C@H]2CN(c3nc4c(cc3C#N)CCCC4)CCO2)cn1 95452078 ATLMIFSYKKBZNB-QGZVFWFLSA-N 323.400 2.143 30 40 DEEB C=CCO[C@@H]1CCN(C(=O)C2CC(O)C2)[C@H]1Cc1ccccc1 1565552281 YDPNNPNVHPMGSI-ZGUYJTEBSA-N 315.413 2.172 30 40 DEEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)N[C@H]1CCCC[C@@H]1C 105702873 LBUVCEBVVGIFGX-NHCYSSNCSA-N 319.434 2.106 30 40 DEEB N#CCCn1ncc2c(N3CCC[C@@H]3c3ccc[nH]3)ncnc21 97199687 FWWMZDOXSLRMKW-CQSZACIVSA-N 307.361 2.410 30 40 DEEB N#C[C@@H](NC(=O)Cc1c[nH]c2ccc(Cl)cc12)[C@H]1CCOC1 95399728 RFZBRIMXJASPHO-ZUZCIYMTSA-N 317.776 2.409 30 40 DEEB Cn1cc(/C(O)=N/S(C)(=O)=O)c(-c2ccccc2Cl)n1 66722893 JLGAIQFPCHXERC-UHFFFAOYSA-N 313.766 2.005 30 40 DEEB C#CCNC(=O)N[C@@H](COC)c1cccc(C(F)(F)F)c1 96411523 NXUUZZXEQSCLHD-LBPRGKRZSA-N 300.280 2.325 30 40 DEEB C=CCNC(=O)[C@H](C)OC(=O)C1=Cc2cc(Cl)ccc2OC1 8520813 RZCDVOUYCRWVFH-JTQLQIEISA-N 321.760 2.350 30 40 DEEB C=CC/N=C(/NCCCOCC(C)C)NCc1cc(C)on1 72286340 PWZQCDNNFVKPGB-UHFFFAOYSA-N 308.426 2.267 30 40 DEEB CC[C@@H](C/N=C(/N)N(C)C1CC1)N1CCc2ccccc2C1 195559294 SGSWJNJBYATTMT-INIZCTEOSA-N 300.450 2.232 30 40 DEEB CC[C@@H](C(=O)N1CCc2[nH]c(=O)c(C#N)cc2C1)c1ccccc1 225680880 SVNUXFRZCPMRQG-MRXNPFEDSA-N 321.380 2.325 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(Br)cc1 242718254 XHHRRKXICWQSCH-IJLUTSLNSA-N 317.204 2.165 30 40 DEEB CCN1C(=O)CS/C1=N\c1ccc(N2CCOCC2)cc1 12364204 SLYHBUCOBHVAGO-NXVVXOECSA-N 305.403 2.106 30 40 DEEB N#CCSCCCN1CCN(c2cccc(F)c2C#N)CC1 74980502 DIZAZFWDUCGBNM-UHFFFAOYSA-N 318.421 2.466 30 40 DEEB Cc1n[nH]c(/N=C(\O)CNC(=O)c2ccc3ccccc3c2)n1 95401019 IWRIETKSCJVCNC-UHFFFAOYSA-N 309.329 2.284 30 40 DEEB CN1CCc2c(sc(NC(=O)CN3CCCCC3)c2C#N)C1 408580531 CEPYAVNWEBFOKL-UHFFFAOYSA-N 318.446 2.032 30 40 DEEB N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H](CC(N)=O)C1 80681955 FTJSOQASZOBSIX-VIFPVBQESA-N 312.295 2.064 30 40 DEEB N#Cc1ccc(OCCN2CCCC[C@H]2C2OCCO2)cc1 69298862 WPDNQHRUDMVIDF-INIZCTEOSA-N 302.374 2.164 30 40 DEEB N#C[C@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CC1 97141677 APDUAUGLUCQGSJ-JTQLQIEISA-N 320.201 2.156 30 40 DEEB CC(C)[C@H](C#N)N1CCN(C(=O)CSCc2ccco2)CC1 95984520 YZNUDCKTRHXMDX-HNNXBMFYSA-N 321.446 2.205 30 40 DEEB CCOC(=O)COc1ccc(NC(O)=Nc2cn[nH]c2)cc1 330032993 VINWXNOADYNTFO-UHFFFAOYSA-N 304.306 2.009 30 40 DEEB CC(C)CN1CCC(NC(=O)NCc2cccc(C#N)c2)CC1 45463016 FLDPQBDYBDZBLS-UHFFFAOYSA-N 314.433 2.478 30 40 DEEB O=C(O)C[C@@H]1C(=O)N/C(=N/c2ccccc2)N1c1ccccc1 2710413 MFPOLKCSPLVQCJ-CQSZACIVSA-N 309.325 2.154 30 40 DEEB C/C(=N\CCO)c1c(C)nn(-c2nc3ccccc3s2)c1O 104257551 FQKYPBGKHCNBTH-CXUHLZMHSA-N 316.386 2.297 30 40 DEEB CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1 4129523 OYTPWRCGKXGOBJ-UHFFFAOYSA-O 300.382 2.078 30 40 DEEB N#Cc1c(N2C[C@@H]3CN4CCCC[C@@H]4[C@@H]3C2)nc2ccccn12 96007425 UCNKPADFFWOSES-RRFJBIMHSA-N 307.401 2.126 30 40 DEEB Cc1nnc(S[C@H](C)C(=O)Nc2ccccc2C#N)n1C 7234866 PJOPLRYMXSWEDI-SECBINFHSA-N 301.375 2.115 30 40 DEEB O=S(=O)(/N=C(\O)c1cccs1)c1cncc(Cl)c1 95440729 BRBHBDIDBWTMIV-UHFFFAOYSA-N 302.764 2.490 30 40 DEEB C[C@@H]1CN(C)c2ccccc2CN1C(=O)c1cc(C#N)cn1C 81612223 VDGFEDXONWUBAS-CYBMUJFWSA-N 308.385 2.377 30 40 DEEB C=C(C)CN(CC)C(=O)c1cc(F)ccc1NS(C)(=O)=O 69463290 BGVVXTCRDMQYJF-UHFFFAOYSA-N 314.382 2.235 30 40 DEEB C[C@@H](C#N)CNS(=O)(=O)c1cccc(OC(F)(F)F)c1 72307432 WXFIGKGYYBLVDD-QMMMGPOBSA-N 308.281 2.023 30 40 DEEB N#Cc1ccccc1CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408619195 GUHKTEQKMRBILP-JQVOGXOBSA-N 304.349 2.111 30 40 DEEB C=CCn1c(SCC(=O)OCC)nnc1-c1ccccc1O 36644158 IXVLSCBPCSHRCY-UHFFFAOYSA-N 319.386 2.492 30 40 DEEB N#Cc1ccc(C(=O)N2CCC[C@@H](Oc3cnccn3)C2)cc1 225471753 ISNMWZOIJHANFA-OAHLLOKOSA-N 308.341 2.032 30 40 DEEB C[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 96452596 HVXRFXXQOFXMKB-BXUZGUMPSA-N 319.386 2.233 30 40 DEEB CCc1nnc(N(C)Cc2nnc3ccccn23)c(C#N)c1CC 95411823 WDPCBFJRQNVCJX-UHFFFAOYSA-N 321.388 2.152 30 40 DEEB COC(=O)/N=C(\NC(=O)OC)c1cccc(Br)c1 5719891 QWWXDHRNTJBZPS-UHFFFAOYSA-N 315.123 2.318 30 40 DEEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(O)cc1 3294811 MMNXQIDMJXJDJM-UHFFFAOYSA-N 302.311 2.121 30 40 DEEB C=CCNC(=O)CN(CC)CC(=O)Nc1cc(Cl)ccc1C 3427378 WDMNTSXDLVXERY-UHFFFAOYSA-N 323.824 2.211 30 40 DEEB Cc1cc(C)c(C#N)c(N2CC(c3nnc4ccccn34)C2)n1 2298210831 RCGWQIBSOTWGPU-UHFFFAOYSA-N 304.357 2.217 30 40 DEEB N#Cc1ccc(N2CCC(C(=O)NC(C3CC3)C3CC3)CC2)nc1 44896395 OCIXXWKJEVSSJP-UHFFFAOYSA-N 324.428 2.474 30 40 DEEB CC[C@H](O)CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 58324683 DWTOLJMKXDBWST-INIZCTEOSA-N 315.417 2.216 30 40 DEEB N#Cc1ccc(OC2CN(C(=O)c3cnc4ccccn34)C2)cc1 97141951 WWXRYQLDKNGPRL-UHFFFAOYSA-N 318.336 2.109 30 40 DEEB Cc1noc([C@H](C)N2CCN(c3cccc(F)c3C#N)CC2)n1 29860160 IZDIKDNADRJQHP-NSHDSACASA-N 315.352 2.272 30 40 DEEB C=CCOc1ccc(CNCCCSc2nnnn2C)cc1 4993809 ADJKKQYQVLEUMP-UHFFFAOYSA-N 319.434 2.047 30 40 DEEB COC(=O)CN(CC#N)C(=O)c1ccc(-c2ccc(C)o2)s1 97081359 YBEAFKZKHIJASI-UHFFFAOYSA-N 318.354 2.455 30 40 DEEB CN(CCO)c1c2c(c(C#N)c3nc4ccccc4n13)CCC2 5248148 CHLDSXMPQDTTTR-UHFFFAOYSA-N 306.369 2.276 30 40 DEEB O=C(O)CCCCCCCCCC[S+](CCO)CCO 17316687 LZOUVJNASCQJLO-UHFFFAOYSA-O 307.476 2.185 30 40 DEEB C=CCO[C@@H]1CN(C(=O)c2cccc(Cl)c2)[C@@H]2COC[C@H]12 2055718081 FYWVPXCDXMBUBA-RRFJBIMHSA-N 307.777 2.382 30 40 DEEB C=CCN(CC=C)CC(=O)Nc1cccc(N2CCCC2=O)c1 32928689 YLIGQWDMGNAODV-UHFFFAOYSA-N 313.401 2.426 30 40 DEEB C[C@@H]1Oc2c(cccc2C(=O)[C@@H](C#N)c2ccccn2)NC1=O 103798390 AVGFJUJJUWKCMQ-JQWIXIFHSA-N 307.309 2.291 30 40 DEEB COCCN(C(=O)c1ccc(C#N)cc1)c1nnc(C)s1 4985247 XYUUBASDTNOAEJ-UHFFFAOYSA-N 302.359 2.011 30 40 DEEB N#CCCNC(=O)CN1CCC(c2cc3ccccc3[nH]2)CC1 58179781 MMXJYGWHVLFCKN-UHFFFAOYSA-N 310.401 2.377 30 40 DEEB NC(=O)c1ccc(CO/N=C(/N)Cc2ccccc2Cl)cc1 58369949 PBODFSQXARVHAX-UHFFFAOYSA-N 317.776 2.470 30 40 DEEB CN1CCCC[C@@H]1CN1CCN(c2ccc(C#N)cc2F)CC1 69663671 KSKVCGGOCQBLNZ-MRXNPFEDSA-N 316.424 2.304 30 40 DEEB C#CCn1cc(/C=C2/NC(=O)N(CC=C)C2=O)c2ccccc21 39556733 OZCUAWGYBMYXPE-RVDMUPIBSA-N 305.337 2.353 30 40 DEEB N#Cc1cccc(C(=O)N2CCCN([C@@H]3CCSC3)CC2)c1 1565521984 LJUDYZSMZCXPMF-MRXNPFEDSA-N 315.442 2.212 30 40 DEEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)COC 218373296 TXKSIKKGENTXOR-MCIONIFRSA-N 313.806 2.397 30 40 DEEB C=C(Br)CN1CCC2(CC1)[C@@H](O)C[C@H]2OCC 96421791 BHVMXQLFSRAWKK-NWDGAFQWSA-N 304.228 2.147 30 40 DEEB O=C(/N=C1/NCCS1)[C@@H]1CCCN1c1nc2ccccc2o1 96122552 GPHJVPWMTKOINR-NSHDSACASA-N 316.386 2.016 30 40 DEEB C#CCN/C(=N/CC)N1CCO[C@@H](c2ccc(Cl)s2)C1 97229895 VSBCUKCVXMQKPI-LLVKDONJSA-N 311.838 2.374 30 40 DEEB CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)/C(=N\c2ccccc2)C1=O 17147790 BCXHWLRGPPABRC-DTBJURTMSA-N 317.341 2.091 30 40 DEEB C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(N)=O 44085265 VIRJMSYPQUJLSE-UHFFFAOYSA-N 318.358 2.222 30 40 DEEB O=C(O)c1cc(O)ccc1NC1=CC(=O)c2ccccc2C1=O 100251663 KZOUDAULHQLFFU-UHFFFAOYSA-N 309.277 2.465 30 40 DEEB CCOC(=O)[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O 500729 MQFPUDFVKBOKAR-SNVBAGLBSA-N 303.701 2.261 30 40 DEEB COC(=O)C1=C(C)NC(=O)[C@@H]1/C=N/OCc1ccc(Cl)cc1 4084223 RAXLXPGBNWVKJN-KOSUEXCASA-N 322.748 2.035 30 40 DEEB N#C[C@@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218032851 UCXCVOVWRAUQCM-IXDOHACOSA-N 313.378 2.129 30 40 DEEB N/C(=N\CCc1csc(N2CCCC2)n1)N1CCCCCC1 195539996 RURSBEJARNPTIU-UHFFFAOYSA-N 321.494 2.477 30 40 DEEB O=C1O[C@@H](Cc2ccncc2)C(=O)C1=C1SCCCS1 383987 GYZMUAOFINVLEF-JTQLQIEISA-N 307.396 2.200 30 40 DEEB Cc1ccc([N+](=O)[O-])c(OCC(=O)N[C@](C)(C#N)C2CC2)c1 21615279 VKMZITLEUHHPJQ-OAHLLOKOSA-N 303.318 2.091 30 40 DEEB Cc1ccccc1NC(=O)[C@H](C)Sc1ncc(C#N)c(N)n1 22033803 PSNBAFHXZLWHTF-JTQLQIEISA-N 313.386 2.358 30 40 DEEB CCCCc1c(C#N)c(O)n2c(=N)c(C#N)cnc2c1SC 104272158 JQJRDYUQAATTEY-UHFFFAOYSA-N 313.386 2.327 30 40 DEEB Cn1ncc2c(SCCOc3cccc(C#N)c3)ncnc21 48363772 ZJCYOFXYJTTYNT-UHFFFAOYSA-N 311.370 2.406 30 40 DEEB CS(=O)(=O)Cc1ccc(CNCc2cccc(C#N)c2)cc1 48779833 HDYNMQKQENWZTO-UHFFFAOYSA-N 314.410 2.393 30 40 DEEB COC(=O)c1ccc(C)c(NCC(=O)NC2(C#N)CCCC2)c1 15324373 BFJFBEGOTUYPPM-UHFFFAOYSA-N 315.373 2.146 30 40 DEEB COc1cccc(Cl)c1CC(=O)N[C@]1(C#N)CCSC1 97142325 LDQTZEGRHVBVPK-AWEZNQCLSA-N 310.806 2.407 30 40 DEEB N#Cc1c[nH]c(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCSC2)c1 89762051 CWWLFHTWCCEFKQ-CHWSQXEVSA-N 305.403 2.013 30 40 DEEB CCN1CCOC1=C1C(=O)CC(c2ccccc2OC)CC1=O 20800886 UHZSIVVTXPGVNW-UHFFFAOYSA-N 315.369 2.275 30 40 DEEB C=CCn1c(SCC(=O)N2CCCC2=O)nc2ccccc21 4485635 FHTMCOYFSJPQNZ-UHFFFAOYSA-N 315.398 2.463 30 40 DEEB CN(C(=O)C(C)(C)C)[C@@H]1CCCN(c2cnccc2C#N)C1 2087126097 CADNEJBUCBFVRB-CQSZACIVSA-N 300.406 2.427 30 40 DEEB COc1ccc(O[C@@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 1725354 IXNQOODXUDSSAY-KGLIPLIRSA-N 300.376 2.361 30 40 DEEB Cn1ncc(C#N)c1NC(=O)Cc1cccc(C(F)(F)F)c1 11226456 YSYGBAVSKVFWLI-UHFFFAOYSA-N 308.263 2.492 30 40 DEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Cl)cc1)[C@H]1C=C[C@H]2C1 101262027 OKFRPNHRPZXKBF-OEOOBRRCSA-N 300.745 2.481 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)CC1(C)C 48275157 SASATIREXPCPCK-SNVBAGLBSA-N 301.390 2.195 30 40 DEEB C=CC[C@@H]1N(c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3 4028985 CVIIEVKDNDVREO-ZFHCCXERSA-N 311.337 2.002 30 40 DEEB biogenic Cn1cc([C@H]2CCCN2C(=O)COc2ccc(C#N)cc2)cn1 71797040 UTYVGEBWJTWGIX-MRXNPFEDSA-N 310.357 2.034 30 40 DEEB C[C@H]1CN(c2ccc(C#N)cn2)CCN1C[C@H](O)c1ccccc1 69738851 HFWSWSYULWDHEM-YJBOKZPZSA-N 322.412 2.197 30 40 DEEB CC1(C)[C@H]2CN(C(=O)NCCOc3ccc(CC#N)cc3)C[C@H]21 95404645 BALCHBDMRJXBQO-IYBDPMFKSA-N 313.401 2.429 30 40 DEEB C=CCN(CCC(C)(C)O)S(=O)(=O)c1ccc(OC)cc1 75105134 LQYCUASTDZVYNE-UHFFFAOYSA-N 313.419 2.033 30 40 DEEB C=CCNC(=O)[C@H](C)Nc1cnn(-c2ccccc2F)c1C 126759156 ITEMEPBOXNHZLE-NSHDSACASA-N 302.353 2.422 30 40 DEEB N#Cc1ccccc1Cn1cc(Br)c([N+](=O)[O-])n1 40445594 QORVVPFRVOLGTA-UHFFFAOYSA-N 307.107 2.474 30 40 DEEB CC(C)[C@@H](N[C@@H](C)c1ccc(C#N)cc1)C(=O)N1CCOCC1 97034647 KEHHRYMHQGBALT-WMLDXEAASA-N 315.417 2.092 30 40 DEEB COc1cccc(NC(=O)CO/N=C(\N)c2cccs2)c1 50512550 KHSCWAQTLZKIJM-UHFFFAOYSA-N 305.359 2.032 30 40 DEEB N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 100175741 YMSGKYCWHSEKNH-FFQNALBMSA-N 305.337 2.089 30 40 DEEB CCCSCC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 55301120 VFVNHDOPGWRION-UHFFFAOYSA-N 315.402 2.408 30 40 DEEB Cc1cc(NC(=O)COc2ccc(F)cc2F)n(CCC#N)n1 58190761 CEIQZBPBRDXKPM-UHFFFAOYSA-N 320.299 2.401 30 40 DEEB CCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N 20151198 WXOWMAOIRZPGOY-UHFFFAOYSA-N 313.430 2.311 30 40 DEEB COc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCCS2)cc1 3342803 FZYYTVLTELRVJS-QPJJXVBHSA-N 321.423 2.454 30 40 DEEB biogenic O=[N+]([O-])C[C@@H](COS(=O)(=O)c1ccccc1)c1ccccc1 4474762 INNMVQLCSBVBHB-AWEZNQCLSA-N 321.354 2.452 30 40 DEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)Cc1ccc(Cl)nc1 80914785 VMRRIYYJBVCBKW-HNNXBMFYSA-N 308.813 2.221 30 40 DEEB C[C@H](O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 68741028 BPKYILOJTIALLR-NSHDSACASA-N 302.355 2.412 30 40 DEEB CCCN(C)C(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1 72291050 JPWLKBOUDCUPDA-UHFFFAOYSA-N 321.380 2.288 30 40 DEEB CCO[C@@H]1C[C@H](NS(=O)(=O)CCCC#N)C12CCCCC2 98018590 KFJUNTLGSMTEMD-UONOGXRCSA-N 314.451 2.337 30 40 DEEB C/N=C(/NC[C@H](C)c1cccs1)N(C)Cc1cnn(C)c1 89018495 LNNXZGPAYQCBQZ-LBPRGKRZSA-N 305.451 2.293 30 40 DEEB CS(=O)(=O)NCc1ccc(N[C@@H]2CCC[C@@H](C#N)C2)cc1 193264936 QOWIRGNCZREAOR-UKRRQHHQSA-N 307.419 2.230 30 40 DEEB C=CCN1CCC2(CCN(Cc3c(C)noc3C)CC2)C1=O 96046817 PXFNWKNCFGPLKS-UHFFFAOYSA-N 303.406 2.292 30 40 DEEB COc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)C/C2=N\O 95921804 NPXXPZOFKWAMQL-MBQKDTGSSA-N 318.251 2.005 30 40 DEEB CC[C@H](C)NC(=O)c1cccc(CN=C(N(C)C)N(C)C)c1 72272479 VMWIDXQVNQQTJG-ZDUSSCGKSA-N 304.438 2.194 30 40 DEEB Cc1nc(CN2CCN(c3ccc(Cl)cc3C#N)CC2)no1 76063081 NLXOJEFBKFLDNH-UHFFFAOYSA-N 317.780 2.225 30 40 DEEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(C)noc1C 17060716 OWVYJRABYYUIFB-GDNBJRDFSA-N 307.375 2.302 30 40 DEEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccn1)NCC2 4090196 SABSPMARENUWEN-PTNGSMBKSA-N 310.353 2.468 30 40 DEEB biogenic Cc1cnn(-c2cc(N/N=C/c3ccc(N(C)C)cc3)ncn2)c1 4595710 TXVPOLLNBHPCNH-KEBDBYFISA-N 321.388 2.483 30 40 DEEB COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccnc1 44901065 OGSGZSZPSAJWNB-OAHLLOKOSA-N 324.340 2.087 30 40 DEEB C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100518062 JUDYCZJTGIMVGQ-APYUEPQZSA-N 323.348 2.480 30 40 DEEB C[C@@H]1Cc2ccccc2N1C(=O)CNC(=O)c1ccc(C#N)cc1 97379203 JKVSLQRXFXJQSR-CYBMUJFWSA-N 319.364 2.266 30 40 DEEB COc1ccc2nc(NC(/N=C(/C)O)=N/C(C)=O)nc(C)c2c1 3900866 SQLBHXWNAGGGFL-UHFFFAOYSA-N 315.333 2.238 30 40 DEEB biogenic CC(C)COC(=O)N1CCCN(C[C@H](C#N)CCC#N)CC1 71902814 MUCSYEXXCKCRDX-HNNXBMFYSA-N 306.410 2.230 30 40 DEEB C[C@@H](C#N)CNC(=O)[C@@H](C)Oc1ccccc1Br 71900255 PDVVMCUHSMWUCM-VHSXEESVSA-N 311.179 2.492 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(C)CC1 8774365 WFNIHUDYQRGARU-UHFFFAOYSA-N 301.390 2.055 30 40 DEEB CCCCCCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2 98002673 HHXWBLQDYPLDDE-UHFFFAOYSA-N 320.389 2.118 30 40 DEEB Cn1ccnc1[C@@H]1CCN(/C(O)=N/CC2(C(F)(F)F)CC2)C1 329403542 ZTZUYFLCNCVFEL-SNVBAGLBSA-N 316.327 2.466 30 40 DEEB C=CCN1CCOCC2(CCN(C(=O)C3(F)CCC3)CC2)C1 585102475 VUDOLCOKYMMPQP-UHFFFAOYSA-N 310.413 2.006 30 40 DEEB C=CCn1nnnc1SCc1csc(N(C)C2CC2)n1 79105148 FOUZZPKRPYEKDN-UHFFFAOYSA-N 308.436 2.207 30 40 DEEB CN(Cc1nccn1Cc1ccccc1)c1nccnc1C#N 96489020 PWIXIBMOTNVNCQ-UHFFFAOYSA-N 304.357 2.229 30 40 DEEB Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1N 7305329 XOKQHOUKOWNIBI-UHFFFAOYSA-N 309.325 2.244 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1 8300017 ZSBKIZWXTFUJDZ-HRCADAONSA-N 320.458 2.170 30 40 DEEB biogenic,in-vitro Cc1noc(C)c1CN1CC[C@@H](CNc2ncccc2C#N)C1 65474187 AUMBSUWTZGZFKO-AWEZNQCLSA-N 311.389 2.492 30 40 DEEB C[C@@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cccn1 65487871 ZFWQRHUCGZQQMW-HNNXBMFYSA-N 323.400 2.055 30 40 DEEB CCC(=O)N1CCCC[C@H]1C(=O)N(C)Cc1cccc(C#N)c1 69622788 PMAGILLAUBLVOT-INIZCTEOSA-N 313.401 2.308 30 40 DEEB Cc1nc(NC(=O)CCn2cccn2)sc1SCC#N 69618924 FGARWNSNTHNOFL-UHFFFAOYSA-N 307.404 2.293 30 40 DEEB O=[N+]([O-])[C@@H]1C[C@H]1/C(O)=N/c1nc(-c2ccc(Cl)cc2)n[nH]1 95349723 UMACOWNUVRRBOQ-RKDXNWHRSA-N 307.697 2.378 30 40 DEEB c1ccc(CN/C(=N/C2CC2)NC[C@H]2Cc3ccccc3O2)nc1 75127779 JTSQAQDHSDEWLK-QGZVFWFLSA-N 322.412 2.283 30 40 DEEB C[C@@H](COc1ccccc1)C(=O)NCCNc1ncccc1C#N 89904078 XJYYDOFCVYSEKF-AWEZNQCLSA-N 324.384 2.196 30 40 DEEB C[C@@H](C#N)CN(C)CCS(=O)(=O)c1ccc(Cl)cc1 49001139 VMNOGKZSCMCKCC-NSHDSACASA-N 300.811 2.205 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)N1CCCC1)C2 96039710 PJYZUGUJAPSTPC-WBVHZDCISA-N 308.422 2.276 30 40 DEEB Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1 1776009830 SVHMRPGJUIJTAS-UHFFFAOYSA-N 309.373 2.347 30 40 DEEB N#CC1(NC(=O)CSC[C@H](O)c2ccccc2)CCCC1 58263855 OOGWJGGXOOSLIZ-AWEZNQCLSA-N 304.415 2.406 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)Nc1ccc(-c2ncn(C)n2)cc1 160917118 AOPBBHPEIIPQNL-GFCCVEGCSA-N 312.377 2.496 30 40 DEEB N#Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1 2661899 WATCAPLXPUXHJM-UHFFFAOYSA-N 321.258 2.377 30 40 DEEB C=CCO[C@H]1CN(C(=O)c2cccc(Cl)n2)[C@@H]2CCCO[C@H]12 2055759337 NCMOHUUVSWXSKN-IPYPFGDCSA-N 322.792 2.310 30 40 DEEB C#CCN1CCC(C(=O)N[C@H](C)Cc2ccccc2F)CC1 58290623 PONHMXIQGSOWIN-CQSZACIVSA-N 302.393 2.218 30 40 DEEB N#C[C@@H]1C(=O)/C(=C\Nc2ncccn2)C(=O)C[C@@H]1c1ccccc1 100938276 DVWSQFWGIWCRDF-IORLYMPISA-N 318.336 2.238 30 40 DEEB N#CC1(NC(=O)COc2ccccc2C(=O)O)CCCCC1 13410689 VNYZHJZRYXVLRG-UHFFFAOYSA-N 302.330 2.106 30 40 DEEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1 7621219 CZICGLKCOBXJJF-BJMVGYQFSA-N 316.382 2.228 30 40 DEEB N#C[C@@H](NC(=O)Cc1cccnc1)c1cnn(-c2ccccc2)c1 96410123 LAVOAGHMLGNJEO-QGZVFWFLSA-N 317.352 2.191 30 40 DEEB C=CCCO[C@@H](C)C(=O)NCc1ccccc1N(C)CCOC 72293380 VOKJDANWZZDOAA-HNNXBMFYSA-N 320.433 2.367 30 40 DEEB Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)ccc1[N+](=O)[O-] 33615721 XDCHTBYHZNRYJQ-VIZOYTHASA-N 304.331 2.330 30 40 DEEB C=CCOC[C@H]1CN(Cc2csc(C)n2)Cc2ccnn2C1 96189015 NXOIFMBPZHMYOB-AWEZNQCLSA-N 318.446 2.483 30 40 DEEB CCOC(=O)C1CCN(/C(=N/C)NCc2ccc(F)cc2)CC1 73110993 ZXLUIBSRKIEDCG-UHFFFAOYSA-N 321.396 2.176 30 40 DEEB C#CCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2CC)C1 12145836 LWYCHXXKJQDTLJ-AWEZNQCLSA-N 310.401 2.022 30 40 DEEB C#CCNC(=O)CNC(=O)Nc1cccc(Oc2ccccc2)c1 51644523 LFMOGIJZFCFHLD-UHFFFAOYSA-N 323.352 2.350 30 40 DEEB N#Cc1ccc(F)c(CN2CCN(c3nccs3)CC2)c1 21508213 HOYCRZVBJCTLJF-UHFFFAOYSA-N 302.378 2.476 30 40 DEEB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1sc2c(c1C#N)CCC2 61721745 ZCSQDGAYQDGGTR-WDEREUQCSA-N 304.371 2.404 30 40 DEEB Cc1ccccc1C(=O)N[C@H](C(=O)N(C)C[C@H](C)C#N)C(C)C 58018885 SPXZNEFNUCPRDD-CJNGLKHVSA-N 315.417 2.368 30 40 DEEB Cc1nc(N)nc(O)c1CCC/N=C\c1ccc([N+](=O)[O-])cc1 104169724 UOVUOHYVOJFUED-MFOYZWKCSA-N 315.333 2.033 30 40 DEEB Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)C1[C@H]2CCCC[C@H]12 102688865 RSOWCDUGAPNPCV-STQMWFEESA-N 318.398 2.108 30 40 DEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1ccc3c(c1)OCO3)CCO2 107720706 AQLJAIPBPMEWSC-QGPMSJSTSA-N 317.385 2.350 30 40 DEEB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 3317146 NMCVKRZWCVIAKN-WFASDCNBSA-N 300.358 2.410 30 40 DEEB N#Cc1ccccc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 3377125 GNZIQKMGRINFEF-UHFFFAOYSA-N 323.139 2.060 30 40 DEEB N#Cc1ncn(CC(=O)N[C@H](c2ccccc2)c2cccs2)n1 14144259 YWXDXSSVZMEDJX-MRXNPFEDSA-N 323.381 2.117 30 40 DEEB N/C(=N/S(=O)(=O)c1cccs1)c1ccccc1Cl 15934769 VTCLMISBGFGWLZ-UHFFFAOYSA-N 300.792 2.496 30 40 DEEB CN(C)CCN(Cc1cccnc1)C(=O)c1cccc(C#N)c1 69739978 MGYYLJKFCVIQQJ-UHFFFAOYSA-N 308.385 2.157 30 40 DEEB COCc1nccc([C@H]2CCCN(c3ncccc3C#N)C2)n1 89420476 VXVJOSAAKVLZEX-AWEZNQCLSA-N 309.373 2.274 30 40 DEEB C=CC[C@H](C)NC(=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 188043498 QUVQHIHAFXMZEH-SDDRHHMPSA-N 300.374 2.415 30 40 DEEB CN(/C(N)=N/Cc1cc(F)cc(Br)c1)C1CC1 181467840 GUNBQTGTDGZPTE-UHFFFAOYSA-N 300.175 2.497 30 40 DEEB CCn1ncc(N=C(O)N2CCC(=O)[C@@H](C)C2)c1C(F)(F)F 329123025 LEDQQQNJQPGCDB-QMMMGPOBSA-N 318.299 2.378 30 40 DEEB C=CCN1CC[C@]2(CN(C(=O)c3occc3C)C[C@H]2C)C1=O 96201690 NPFFORPUNGAPDL-CXAGYDPISA-N 302.374 2.085 30 40 DEEB N#Cc1cccc(COC(=O)c2cc3c([nH]c2=O)CCCC3)c1 69212155 KLJJWOAHJFXUSI-UHFFFAOYSA-N 308.337 2.482 30 40 DEEB C#CCOc1ccccc1CN(C)C(=O)CC1(O)CCCC1 73453417 UWSRPXNRZHWJBB-UHFFFAOYSA-N 301.386 2.352 30 40 DEEB COC(=O)Nc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C 1425322 ICJGEEGWUDUCCM-UHFFFAOYSA-N 318.720 2.244 30 40 DEEB COc1ccccc1CN/N=C/c1ccc(O)c([N+](=O)[O-])c1 20761279 ZITKFLOGMZCUCI-CXUHLZMHSA-N 301.302 2.433 30 40 DEEB C[C@@H](C1CC1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58249782 ZLAMTDKTODFBFY-NSHDSACASA-N 309.373 2.197 30 40 DEEB CNC(=O)[C@H]1CCCN1CC#Cc1ccc(C(F)(F)F)cc1 72312073 FMXDQPPEWOFHRY-CQSZACIVSA-N 310.319 2.267 30 40 DEEB C[N+]1(CCC(/C=C/c2ccc([N+](=O)[O-])cc2)=N/O)CCOCC1 104270706 MKMUOWGECKJGMQ-RMNJKIBCSA-O 320.369 2.305 30 40 DEEB O=C(O)c1cc(/N=C\c2ccc(N3CCOCC3)o2)ccc1O 409010529 KVVOAFIYFYYNJJ-YVLHZVERSA-N 316.313 2.271 30 40 DEEB Cc1nn([C@H](C)C(=O)NC2(C#N)CCCCC2)c(C)c1[N+](=O)[O-] 6602369 ZTEKJWVMDFTYDZ-GFCCVEGCSA-N 319.365 2.312 30 40 DEEB CC(C)COC(=O)N1CCC(C(=O)N(C)[C@@H](C)CC#N)CC1 69809325 NNIYSBNMWODJJE-ZDUSSCGKSA-N 309.410 2.252 30 40 DEEB COCC[C@](C)(O)CNC(=O)Nc1cc(C#N)cn1C(C)(C)C 75139170 VTPLUHGADPHROE-INIZCTEOSA-N 322.409 2.024 30 40 DEEB CSC[C@@H](C)C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 74674278 MZFGAUZFNSRRJI-GDBMZVCRSA-N 317.458 2.222 30 40 DEEB N#Cc1cccc(CNC(=O)NCc2ccc3c(c2)OCO3)c1 42309145 JNIJOLGRCLVLMI-UHFFFAOYSA-N 309.325 2.286 30 40 DEEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccc(O)cc2)CC1 100964799 YQVVRRCDYXUSPE-ZXYMDOCFSA-N 301.390 2.143 30 40 DEEB N#Cc1cc(COC(=O)c2ccc(-n3ccnc3)cc2)ccn1 95463444 YGRSGTMJAMDKSE-UHFFFAOYSA-N 304.309 2.496 30 40 DEEB COc1ccc(N2CCN([C@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)cc1 100965683 LSILZUUQZURFKO-CRCOEHHLSA-N 315.417 2.446 30 40 DEEB CN1CCc2c(C#N)c(NCc3ccccc3)n3cnnc3c2C1 13691259 TVGAGSLOXWXYSD-UHFFFAOYSA-N 318.384 2.201 30 40 DEEB CN(CCOc1ccccc1)c1ncnc2c1cnn2CCC#N 65533149 HCNNFYKPUMMEBY-UHFFFAOYSA-N 322.372 2.255 30 40 DEEB C#CCOc1cccc(NC(=O)c2ccc(CNC(N)=O)cc2)c1 71888335 IFKLDWOYQGHWEG-UHFFFAOYSA-N 323.352 2.119 30 40 DEEB CCC(=O)N1CCCC[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1 69622782 PMAGILLAUBLVOT-MRXNPFEDSA-N 313.401 2.308 30 40 DEEB CSC[C@H]1CCN([C@@H]2CCN(c3sccc3C#N)C2=O)C1 83207593 PFFKPUXKEPRSEO-WCQYABFASA-N 321.471 2.410 30 40 DEEB CCCN(Cc1cc(C#N)ccc1F)[C@@H]1CCS(=O)(=O)C1 26661431 NNWSAFDXTVBQPZ-CQSZACIVSA-N 310.394 2.096 30 40 DEEB CC1(C)CC(=O)C([C@H]2C(=O)c3ccccc3C(=O)[C@@H]2O)=C(O)C1 255189651 RGHVMLSRYVPMSF-WMLDXEAASA-N 314.337 2.244 30 40 DEEB N#Cc1ccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)cn1 1776009268 BTWKBWNSDPTBNB-UHFFFAOYSA-N 320.400 2.337 30 40 DEEB C[C@@]1(/N=C/c2ccc(Br)cc2)CCS(=O)(=O)C1 5677618 ILXRTJZKQOEWIN-ZBQKXELDSA-N 316.220 2.445 30 40 DEEB COC(=O)c1ccc(NCC(=O)Nc2ccccc2C#N)cc1 15086572 FYOXGSDDUGBPRB-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCO[C@H]3CCCC[C@@H]32)cc1 53310031 KAHPWSHLQAVQQD-IRXDYDNUSA-N 314.385 2.301 30 40 DEEB COc1ncc(Cl)c(N2CCc3c(sc(N)c3C#N)C2)n1 95426069 CHWWRWAFURNLOW-UHFFFAOYSA-N 321.793 2.217 30 40 DEEB C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1O)C1CC1 5101894 IMUAAKRSYKVVOU-HNNXBMFYSA-N 322.748 2.011 30 40 DEEB C#CC[C@@H](C)OC(=O)c1ccc(N2CCN(C)CC2)c(F)c1 95456287 ZYZZDNORHKXTLZ-CYBMUJFWSA-N 304.365 2.146 30 40 DEEB CCNC(=S)N/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12 5868354 BDLVZKRCBXTNKX-LZYBPNLTSA-N 318.358 2.272 30 40 DEEB COC(=O)c1cc(C#N)c(=O)n(CCOC2CCCCCC2)c1 69982581 RYLJIQLKOJXMOC-UHFFFAOYSA-N 318.373 2.246 30 40 DEEB CCc1nc([C@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)no1 72279230 GVNRUBXSVNMLNS-LBPRGKRZSA-N 312.377 2.295 30 40 DEEB COc1cc(/C=N\Nc2nnn[nH]2)ccc1OCc1ccccc1 35188668 NGARNXYMRSAUOW-YVLHZVERSA-N 324.344 2.233 30 40 DEEB COc1ccc(CNC2(C#N)CN(C(=O)OC(C)(C)C)C2)cc1 329780398 VSJJMZMUAHBOIV-UHFFFAOYSA-N 317.389 2.298 30 40 DEEB COc1ccc(-c2ccc(/C=C/C(=O)NO)o2)c([N+](=O)[O-])c1 226290522 JGECDJJREUJZIP-QPJJXVBHSA-N 304.258 2.382 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H]1C[C@@H]1C 52132206 YVDDMKXQVZABFJ-SDDRHHMPSA-N 310.357 2.478 30 40 DEEB Cc1ccccc1N1OS(=O)(=O)C[C@@]1(C#N)c1ccccc1 5052427 BEYQPFIHAXBSIA-INIZCTEOSA-N 314.366 2.496 30 40 DEEB Cc1cc(C)nc(N/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)n1 5697933 DIZSWDSSOHQTPI-UDPFGDFPSA-N 314.345 2.391 30 40 DEEB CC[C@@H](C(=O)NS(=O)(=O)CCCC#N)c1ccc(F)cc1 154160922 FMSVBRJUFPAIKO-CYBMUJFWSA-N 312.366 2.069 30 40 DEEB C#CCSc1nnc2c(=O)n(-c3ccc(C)cc3C)ccn12 2298137902 JNRHBNDFFAFSOV-UHFFFAOYSA-N 310.382 2.222 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(OC2CCCCC2)cc1 102748991 KJHLFZPKOMZYPL-HNNXBMFYSA-N 300.358 2.467 30 40 DEEB COc1cc(/C=N\O)cc(I)c1OC 100250253 XWSRLDIBKGPNKA-WZUFQYTHSA-N 307.087 2.117 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCCC1 13987551 XOJBVNBZAMWZCK-UHFFFAOYSA-N 301.390 2.199 30 40 DEEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc([N+](=O)[O-])cc1 96532095 UFCMSXXXVWPGKS-UHFFFAOYSA-N 323.355 2.181 30 40 DEEB COC(=O)C1CC(CCOS(=O)(=O)c2ccc(C)cc2)C1 953033664 AXHZMVCMKBTBRN-UHFFFAOYSA-N 312.387 2.290 30 40 DEEB FC(F)Oc1ccc(/C=N/n2cnnc2)c(OC(F)F)c1 3275930 MRGOXJHSXDPPPQ-JJPRUIFNSA-N 304.203 2.363 30 40 DEEB COc1ccccc1[C@@H]1CC(=O)C=C(Nc2nonc2N)C1 102331032 KNEVDFXAKAQFSD-VIFPVBQESA-N 300.318 2.103 30 40 DEEB C/N=C(\NCCC1=CCOCC1)NC[C@@H]1CCO[C@H]1C(C)(C)C 95437107 FBNCGESCSXBRBP-JKSUJKDBSA-N 323.481 2.339 30 40 DEEB C/N=C1\S/C(=C/c2ccc(O[C@H](C)C(=O)O)cc2)C(=O)N1C 4704763 RIEKPQHOFQHKKI-ZIFUMUFJSA-N 320.370 2.070 30 40 DEEB Cc1c(C(=O)NCC#N)c(=O)oc2ccc(Br)cc12 87233645 BKENBGYXOKUBQR-UHFFFAOYSA-N 321.130 2.117 30 40 DEEB C=CCN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2Cl)C1=O 409134100 VTGKYFGBBLVUNJ-IZZDOVSWSA-N 322.748 2.436 30 40 DEEB Cn1nccc1C(=O)N(Cc1ccc(C#N)cc1)CC(F)(F)F 63475704 QEUWAZSULWXJEK-UHFFFAOYSA-N 322.290 2.496 30 40 DEEB CN(C)[C@H](CNc1nc2c(cc1C#N)CCCC2)c1cnn(C)c1 95452071 HUHKEFXPRBRSMM-QGZVFWFLSA-N 324.432 2.280 30 40 DEEB C=CCC1(C(=O)N2CCC([C@@H]3OCC[C@H]3C(=O)O)CC2)CCC1 263228478 RUXHKLJCMMRDCP-CABCVRRESA-N 321.417 2.461 30 40 DEEB CC(C)OCC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 71828331 IIZPVYONQRUQON-UHFFFAOYSA-N 315.417 2.018 30 40 DEEB N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 245093427 RNAMMZYVTKJVAE-SHTZXODSSA-N 322.368 2.468 30 40 DEEB N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccncc3)C2)c1 575608054 WAPKOWQGPKNOIZ-HNNXBMFYSA-N 308.341 2.032 30 40 DEEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c(OCC)c2)C1=O 479413 CRKQOZXQFYIVTN-FMIVXFBMSA-N 302.330 2.173 30 40 DEEB C[C@@H]1CCCC[C@H]1NC(=O)CON=C1CCC2(CC1)OCCO2 47538865 ANOFSNFKPQKVMS-UKRRQHHQSA-N 324.421 2.371 30 40 DEEB C=CCNC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O 2809817 LFUAUTRPDVHORD-UHFFFAOYSA-N 322.364 2.272 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)Cn1ccc(C(F)(F)F)n1 25101448 KMNMLQLOFDBZRO-UHFFFAOYSA-N 322.290 2.432 30 40 DEEB N#CCc1cccc(C(=O)N2CCN(c3nccs3)CC2)c1 44966977 ULKOGNHEQUNUCE-UHFFFAOYSA-N 312.398 2.172 30 40 DEEB O=C1N[C@H](c2ccc(O)cc2)C(C(=O)c2cccs2)=C1O 4453207 CZIVNLLSQDOXDK-GFCCVEGCSA-N 301.323 2.320 30 40 DEEB N#Cc1nc(-c2cccs2)oc1NCCN1CCOCC1 19882304 JTELPPFMIYXVON-UHFFFAOYSA-N 304.375 2.019 30 40 DEEB aggregator CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2n(C)c1=O 97201426 HPQYREFAWOWDNF-UHFFFAOYSA-N 318.380 2.437 30 40 DEEB CN(CCN1CCCC1=O)c1ccc(Br)cc1C#N 96008462 FUWJNEZWQUZJTR-UHFFFAOYSA-N 322.206 2.379 30 40 DEEB Cn1c(-c2ccccc2)c(/C=N/n2nnnc2N)c2ccccc21 10336792 FFEAISGLWXLUNJ-YBFXNURJSA-N 317.356 2.296 30 40 DEEB CCCn1nnnc1CN(CC)Cc1ccc(C#N)cc1F 40540159 KZGMLLDEOYFKQL-UHFFFAOYSA-N 302.357 2.116 30 40 DEEB Cc1nnc(NCc2ccc(-n3cncn3)cc2)c(C#N)c1C 52324905 NHOPWCDIQFFMKJ-UHFFFAOYSA-N 305.345 2.158 30 40 DEEB COc1ccc(S(=O)(=O)/N=C(\O)c2cccc(C)n2)cc1 79733346 IBXHKQCNSCSOOM-UHFFFAOYSA-N 306.343 2.092 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)cn1 97135110 QVMKWDJBOUBGKK-UHFFFAOYSA-N 318.745 2.279 30 40 DEEB CCN(CCC#N)Cc1nc(N)nc(Nc2ccc(F)cc2)n1 72308430 LCRYVCZEMATEBM-UHFFFAOYSA-N 315.356 2.072 30 40 DEEB N#Cc1ccc(NCc2cccc(C(=O)N3CCOCC3)c2)nc1 58171607 WCIGVIQQNLLARD-UHFFFAOYSA-N 322.368 2.038 30 40 DEEB NC(=S)N/N=C1/CC(=O)N(c2ccccc2)[C@@H]1c1ccccc1 104266723 OYCYPIGOUCFLBI-BAACNHRGSA-N 324.409 2.354 30 40 DEEB C[C@@H](Cc1nc2ccccc2s1)NS(=O)(=O)CCCC#N 84641024 YICUOLHKRYIULF-NSHDSACASA-N 323.443 2.450 30 40 DEEB COc1ccccc1/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 48599744 NJBNIZKLROZQAP-UHFFFAOYSA-N 316.338 2.260 30 40 DEEB N#Cc1ccc(S(=O)(=O)N2CCSC2)cc1C(F)(F)F 83537730 VXPMEUVJEBIQKD-UHFFFAOYSA-N 322.333 2.272 30 40 DEEB N#Cc1cc(NC2CCN(c3ncccn3)CC2)ccc1[N+](=O)[O-] 97144468 PHHFBVKXCKXNHA-UHFFFAOYSA-N 324.344 2.337 30 40 DEEB Cc1cc(F)cc(S(=O)(=O)/N=C(\O)c2c(C)noc2C)c1 84085987 SWEPKAIGTRYVKG-UHFFFAOYSA-N 312.322 2.432 30 40 DEEB C[C@@](C#N)(NC(=O)CN(C[C@@H]1CCCO1)C1CCCC1)C1CC1 89368577 ONLLNZBSUUKRFP-WMZOPIPTSA-N 319.449 2.218 30 40 DEEB CC[C@@H](O)[C@@H]1CCCCN1S(=O)(=O)c1cc(C#N)ccc1C 89942812 OTASWUFVYLUEGF-LSDHHAIUSA-N 322.430 2.181 30 40 DEEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C#N)COC)cc1 218395887 HVILDALECARAIC-OWCLPIDISA-N 307.415 2.306 30 40 DEEB CN(C[C@@H]1OCCc2ccccc21)C(=O)c1cc(C#N)cn1C 81079924 BSVWTVFOTFWQDS-KRWDZBQOSA-N 309.369 2.283 30 40 DEEB N#CCCNC(=O)CN1CCC[C@H]1c1nc2ccccc2s1 43765056 DXWGGZDYFQFTIL-ZDUSSCGKSA-N 314.414 2.463 30 40 DEEB CN1CCN(/N=C2/C(=O)Nc3ccc(-c4ccccc4)cc32)CC1 43907393 WUGIMGLOZLZMDK-UHFFFAOYSA-N 320.396 2.257 30 40 DEEB N#Cc1cccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 5681513 ZHOUFDFPVQDVNN-UHFFFAOYSA-N 303.299 2.267 30 40 DEEB COc1cccc(/C=N/Nc2cc(-n3cc(C)cn3)ncn2)c1O 4595723 ZRYDRXMYZMXNSQ-UFWORHAWSA-N 324.344 2.131 30 40 DEEB COC(=O)c1cc2c(=O)n(-c3ccccc3C#N)ccc2nc1C 12390366 BUPHZHYQYUTKEE-UHFFFAOYSA-N 319.320 2.352 30 40 DEEB Cc1ccc(/C(N)=N\OC(=O)Cc2ccc(Cl)cc2)n1C 4785038 WOKMMXMPMHXUSJ-UHFFFAOYSA-N 305.765 2.393 30 40 DEEB C#CCNC(=O)C1(c2ccc(Br)cc2)CCOCC1 69439565 YZHBACWGSKHQFQ-UHFFFAOYSA-N 322.202 2.247 30 40 DEEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)NC2=O)cc1 408740172 DSIQXVNRGYTRRU-CXUHLZMHSA-N 319.320 2.318 30 40 DEEB CN(C)c1ccc(NC(=O)COC(=O)c2cccc(C#N)c2)cc1 30546424 HFYROEFTYWOYBK-UHFFFAOYSA-N 323.352 2.420 30 40 DEEB C=CCNC(=O)c1ccc(NC[C@@](C)(O)c2ccsc2)nc1 77236473 HTZWHOIDCXYIHQ-MRXNPFEDSA-N 317.414 2.379 30 40 DEEB O=C(O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1O 27846 AZNNBSQVEIRBQR-VIZOYTHASA-N 302.242 2.455 30 40 DEEB COc1ccc(CCNS(=O)(=O)c2cccc(C#N)c2)cc1 5120595 NKVDSUZLYIYWGI-UHFFFAOYSA-N 316.382 2.088 30 40 DEEB CN(C)S(=O)(=O)c1cccc(COc2ccccc2C#N)c1 12776815 HPWVWNCEOUUCCS-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB Cc1csc(C2=C(N)N(/N=C/c3cccs3)CC2=O)n1 13726785 FKLPGUOKWHNYFY-PJQLUOCWSA-N 304.400 2.059 30 40 DEEB N#Cc1ccc(S(=O)(=O)NCCC(F)(F)F)c(Cl)c1 97235903 XBYPTPXDGHJZAU-UHFFFAOYSA-N 312.700 2.442 30 40 DEEB C[C@@H](NCCC(=O)Nc1sccc1C#N)[C@@H](C)n1cccn1 69659098 IXSLVRIXGMCLLW-VXGBXAGGSA-N 317.418 2.384 30 40 DEEB CCOC(=O)[C@@H]1Nc2c(C#N)cc([N+](=O)[O-])cc2[C@@H]2C=CC[C@H]12 408764835 VSGSGWCGJGKTOW-TYNCELHUSA-N 313.313 2.483 30 40 DEEB N#Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1 1558835136 NLFYEGFGKOELTL-UHFFFAOYSA-N 317.352 2.247 30 40 DEEB C#CCOc1c(I)cc(F)cc1C(=O)O 225278275 CEDQQOTUCWDYDI-UHFFFAOYSA-N 320.057 2.141 30 40 DEEB O=C(/C=C/c1c(O)c2cccnc2[nH]c1=O)c1ccc(O)cc1 6025557 YQUBTJNVIFVWSP-BQYQJAHWSA-N 308.293 2.230 30 40 DEEB Cc1nc(C2=C(N)N(CCCOC(C)C)CC2=O)sc1C 13684750 JOUAXHJBKDIYOY-UHFFFAOYSA-N 309.435 2.087 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1C 32575654 ONQNWSWCUXICTG-SXGWCWSVSA-N 320.370 2.027 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H]1C[C@H]1C 52132203 YVDDMKXQVZABFJ-IJLUTSLNSA-N 310.357 2.478 30 40 DEEB CCOc1ccc(N/C(=N/C#N)SCC(=O)NC2CC2)cc1 2119318 KERZAKNCUIVVGF-UHFFFAOYSA-N 318.402 2.346 30 40 DEEB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 3317143 NMCVKRZWCVIAKN-SWLSCSKDSA-N 300.358 2.410 30 40 DEEB C[S@@](=O)CCC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 95994336 DPXUEMXNCYBQKW-SZNDQCEHSA-N 306.431 2.434 30 40 DEEB C=CCNS(=O)(=O)c1ccc(C(=O)NC(C)(C)CC)cc1 32904824 YYWXQXGGDNQKLQ-UHFFFAOYSA-N 310.419 2.069 30 40 DEEB C#CCN(C)C(=O)c1c(-c2ccc(OC)cc2)noc1[C@H](C)O 225432153 PSOMQNFGPVMDAC-NSHDSACASA-N 314.341 2.109 30 40 DEEB biogenic,in-vitro C=CC1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 96501877 YPQZUSBUMBKFKK-UHFFFAOYSA-N 324.402 2.267 30 40 DEEB Oc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)c(O)c1 16479869 ZNLCFUANDRZZHY-UYRXBGFRSA-N 311.385 2.250 30 40 DEEB C=CCN1C(=O)C(=O)/C(=C(/C)O)[C@@H]1c1ccc(OC)c(OC)c1 101152640 UFPWIUXATLLRJR-LTBFUDJGSA-N 317.341 2.174 30 40 DEEB Cc1nc(S(=O)(=O)N2CCCCC2)c(C#N)c(C)c1Cl 1446066 DYDCFWKYVKWPFU-UHFFFAOYSA-N 313.810 2.398 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)NCC(=O)N(CC)CC 58344785 ZOOMXNNVLPDHBX-UHFFFAOYSA-N 315.417 2.008 30 40 DEEB N#CCCCSc1nnc(N2CCCC2)n1C[C@H]1CCCO1 58370156 SAWQCAAIKCSKFN-CYBMUJFWSA-N 321.450 2.453 30 40 DEEB COc1cccc(/C=C\C(=O)CCN2CCOCC2)c1OC 31912179 VGWUPNJKRUYQBY-SREVYHEPSA-N 305.374 2.008 30 40 DEEB C#CC[C@@H](CC)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1 195546934 RHCOCVINAQPCHS-NWDGAFQWSA-N 305.344 2.066 30 40 DEEB CCN(CC(=O)Nc1c(C)cccc1C)c1nccnc1C#N 96429736 LMKKUQVXQBIUCU-UHFFFAOYSA-N 309.373 2.430 30 40 DEEB CC#C[C@](O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1CC)C1CCCC1 5046393 ODQRBIGXTBQBIM-ZHALLVOQSA-N 319.445 2.347 30 40 DEEB CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)/C(=N/c2ccccc2)C1=O 100335556 BCXHWLRGPPABRC-PWCSFYDTSA-N 317.341 2.091 30 40 DEEB Cc1cc(N2C[C@H](C)O[C@]3(CCO[C@@H](C)C3)C2)c(C#N)cn1 521395881 XACIXLWXSOKLRE-ZQIUZPCESA-N 301.390 2.425 30 40 DEEB C[C@H](C#N)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 4790507 RLEZAXSXUSXZLO-LLVKDONJSA-N 304.321 2.133 30 40 DEEB CC(=O)c1ccc(N/N=C2\C(=N)N(c3ccccc3)N=C2N)cc1 16948987 NVRNISCIKBHTHZ-XCYTVCLYSA-N 320.356 2.427 30 40 DEEB C=C(C)CNC(=O)NC[C@@H](c1cccc(F)c1)N1CCOCC1 156351789 HHAKASGUJSXFBI-INIZCTEOSA-N 321.396 2.074 30 40 DEEB COc1ccc(/C(O)=C2\C(=O)C(=O)N[C@@H]2c2ccccc2)cc1 104099550 CEBABCSYUXMCPJ-DPEHCCBOSA-N 309.321 2.405 30 40 DEEB Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)C1CC1 40511003 GMXZTEIHTIMRRG-JTQLQIEISA-N 311.389 2.065 30 40 DEEB COc1ccc(CC(=O)/N=C(/N)Nc2nc3ccccc3o2)cc1 95351782 ASHYVGJIXSSBAW-UHFFFAOYSA-N 324.340 2.332 30 40 DEEB COC[C@@](C)(CC(=O)OC)NCC#Cc1ccc(Cl)cc1 84636875 UIHAHRPENDGJOD-MRXNPFEDSA-N 309.793 2.249 30 40 DEEB CCCN/C(=N/[C@@H](C)[C@@H]1CCCO1)NCCCn1cc(C)cn1 72283470 WIKHOVQFYZMTCB-HOTGVXAUSA-N 321.469 2.094 30 40 DEEB Cc1nnc(Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)o1 84291599 NDJORSJUPAVLDR-UHFFFAOYSA-N 300.705 2.266 30 40 DEEB CC(C)n1cc(Br)cc1/C(O)=N/S(C)(=O)=O 76758299 YFFVZBHCGZCXQX-UHFFFAOYSA-N 309.185 2.096 30 40 DEEB C=C(Cl)CS(=O)(=O)NC[C@H]1CCN(C)c2ccccc21 195578758 DTJGTQHNAVCCHC-GFCCVEGCSA-N 314.838 2.282 30 40 DEEB C=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1cccnc1 96200152 FLQCKWUENVOADQ-DLBZAZTESA-N 312.417 2.203 30 40 DEEB C[C@@H](C#N)NS(=O)(=O)c1cc(Br)ccc1Cl 89368614 GEVRJEGAOGRKKB-LURJTMIESA-N 323.599 2.293 30 40 DEEB COC(=O)C[C@@H](C)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 101088433 UOIFUBBUJMHVBB-IOCLVDNSSA-N 300.698 2.324 30 40 DEEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 5483304 HBJPTSXQBXCFCE-AWEZNQCLSA-N 308.293 2.381 30 40 DEEB O=[N+]([O-])C[C@H](COS(=O)(=O)c1ccccc1)c1ccccc1 4474763 INNMVQLCSBVBHB-CQSZACIVSA-N 321.354 2.452 30 40 DEEB C#CCN(CC(F)(F)F)S(=O)(=O)c1ccc2c(c1)CCC2 40152906 UCIONBCDHHNMJT-UHFFFAOYSA-N 317.332 2.362 30 40 DEEB N#Cc1cccnc1N1CCCN(C(=O)[C@H]2CC=CCC2)CC1 55740892 GYBSFEXYRPCQDP-HNNXBMFYSA-N 310.401 2.348 30 40 DEEB CCCNC(=O)c1c(/N=C/c2ccc(O)c(OC)c2)cnn1C 2798331 RIHMDHVLMXKHSW-GIJQJNRQSA-N 316.361 2.025 30 40 DEEB O=C(/C=N\O)Nc1cccc(Cl)c1I 104298652 QIZHZMIKFHWTLL-WCIBSUBMSA-N 324.505 2.343 30 40 DEEB N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccn1 13147140 SXHRGEIXIVPHSL-UHFFFAOYSA-N 320.692 2.121 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@@H](C)c1cccc(O)c1 71892965 NGFWYPVAGOLFEX-SUMWQHHRSA-N 303.406 2.439 30 40 DEEB CCn1cnnc1C1CCN(C(=O)c2sccc2C#N)CC1 69350087 VHYGMVWDHKVKTQ-UHFFFAOYSA-N 315.402 2.251 30 40 DEEB N#Cc1cccnc1N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO 95970999 WDVGZNPCJBTETF-QZTJIDSGSA-N 322.412 2.248 30 40 DEEB COC(C)(C)C[C@@H](C)NS(=O)(=O)c1cccc(F)c1C#N 89894793 YOXIDAFITSFSIA-SNVBAGLBSA-N 314.382 2.179 30 40 DEEB CN(CC(F)(F)F)C(=O)CNc1c(F)cc(C#N)cc1F 78340025 WXHKUUZDCSMSCU-UHFFFAOYSA-N 307.222 2.269 30 40 DEEB Cc1cccc2c1OC[C@H](/N=C(/O)[C@H]1CCc3nncn3C1)C2 329152487 SYJNHJUUMIYNJT-UONOGXRCSA-N 312.373 2.109 30 40 DEEB O=C(Cn1cncn1)Nc1ccccc1C#Cc1ccccc1 96445172 MBNPHBLVFGOIAY-UHFFFAOYSA-N 302.337 2.317 30 40 DEEB N#CCC[C@H](C#N)CN1CCCN(C(=O)c2ccccc2)CC1 40497410 YTLLYMGTYMKTFL-MRXNPFEDSA-N 310.401 2.278 30 40 DEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H]1C[C@@H]1C 52132204 YVDDMKXQVZABFJ-QJPTWQEYSA-N 310.357 2.478 30 40 DEEB COc1ccccc1CN1CCc2c(C)nc3c(C#N)cnn3c21 1396345 CGPHMEYICXYJGE-UHFFFAOYSA-N 319.368 2.481 30 40 DEEB Cc1cc(CN2CCN(C(=O)C3(C#N)CCCCC3)CC2)no1 57384400 MOJZYDVUJMUXTC-UHFFFAOYSA-N 316.405 2.101 30 40 DEEB N#Cc1ccccc1N1CCCN(C(=O)c2ccccn2)CC1 46849286 UMUOAQOUIAZFNU-UHFFFAOYSA-N 306.369 2.306 30 40 DEEB CS(=O)(=O)Cc1nc(CN(CC#N)c2ccccc2)cs1 72584513 XBFMUANXACAPRT-UHFFFAOYSA-N 321.427 2.218 30 40 DEEB C#CCNC(=O)c1ccc(NCCCOCc2ccco2)nc1 75137629 QKLINVKCHZQGTJ-UHFFFAOYSA-N 313.357 2.056 30 40 DEEB O=C1CCCCCN1C/C(O)=N/CCc1cnc(C2CC2)nc1 328874537 RQMBHBDDWVQESC-UHFFFAOYSA-N 316.405 2.256 30 40 DEEB COc1ccc(OCc2nc(SC)nc(N)c2C#N)cc1 223693967 RUZHVYSTZLELCM-UHFFFAOYSA-N 302.359 2.240 30 40 DEEB C#CCNC(=O)c1ccc(N[C@@H](CCO)c2cccs2)nc1 72293837 PQJITBDLIWLAJY-ZDUSSCGKSA-N 315.398 2.042 30 40 DEEB N/C(=N/OCC(=O)Nc1cc(F)cc(F)c1)c1cccs1 54193561 SUXPYLJWVCVMQV-UHFFFAOYSA-N 311.313 2.302 30 40 DEEB COc1cc(/C=N/OCC(N)=O)ccc1OCc1ccccc1 5405363 YMWBGUZKJFJAGJ-VXLYETTFSA-N 314.341 2.110 30 40 DEEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)[C@@H]1CC1(Cl)Cl 105262062 QSLFFTDATZOXQE-ZJUUUORDSA-N 303.189 2.338 30 40 DEEB C=CCOC(=O)c1sc(NC(=O)c2snnc2C)nc1C 11999901 CIBZJFOEHZUVJG-UHFFFAOYSA-N 324.387 2.207 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2ccc3ncccc3c2)cn1 95447432 BZMSADOHPFYOKB-UHFFFAOYSA-N 310.338 2.302 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccccc1 9337715 AMSQDRDRAUTIKQ-UHFFFAOYSA-N 323.396 2.455 30 40 DEEB C[C@H]1C[C@@H](C)CN(C(=O)CN(CCC#N)Cc2ccccn2)C1 89920238 JEFXPXMGEKMYMO-IYBDPMFKSA-N 314.433 2.302 30 40 DEEB Cc1c(C(=O)N(C)CCC#N)nnn1-c1ccc2ncccc2c1 66828572 JJXBGLTWPJOHEV-UHFFFAOYSA-N 320.356 2.110 30 40 DEEB N#Cc1cccnc1-n1c(N2CCC(O)CC2)nc2ccccc21 72202894 QPGFRJPSYMYPMU-UHFFFAOYSA-N 319.368 2.253 30 40 DEEB COc1ccccc1OCCN1C(=O)/C(=N\O)c2ccccc21 46085071 DZBSTLXJPVCBPD-VLGSPTGOSA-N 312.325 2.299 30 40 DEEB O=c1[nH]c2c([nH]c3ccc(F)cc32)c(=O)n1/N=C/c1ccccc1 5286296 LKJCDOVFTWJGDU-DJKKODMXSA-N 322.299 2.192 30 40 DEEB Cc1c(C#N)c(N)n(CCS(=O)(=O)Cc2ccccc2)c1C 48252215 LQZSKKYCKGZIAD-UHFFFAOYSA-N 317.414 2.174 30 40 DEEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)C12CC3CC(CC(C3)C1)C2 8044974 CCHKIHOFRYQASX-VXLYETTFSA-N 301.394 2.478 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@H](O)c2cccc(F)c2)cc1 95962342 KPVCBZYXZXSZLR-KRWDZBQOSA-N 313.328 2.301 30 40 DEEB C[C@H]1CN([C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)C[C@@H](C)O1 26461317 VDRQOSVOLXLPPT-ZNMIVQPWSA-N 307.438 2.169 30 40 DEEB C=CCNC(=O)c1ccc(NCc2cccnc2OCC)nc1 79029397 PXNWGFKNODIZPG-UHFFFAOYSA-N 312.373 2.403 30 40 DEEB C=CCNC(=O)c1cc(OC)cc(Br)c1OC 22465008 IGRAZFCZDJLYJG-UHFFFAOYSA-N 300.152 2.382 30 40 DEEB N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCCCCC1 256047971 PTACGMIGNKFCPP-UHFFFAOYSA-N 312.333 2.428 30 40 DEEB COCc1cccc(CNC(=O)CNc2ccc(C#N)cc2)c1 44980071 ITSZPMGGGWAJDY-UHFFFAOYSA-N 309.369 2.433 30 40 DEEB CC(C)Cc1ccc([C@H](C)NC(=O)Cn2cnnc2C#N)cc1 9513288 HVFDNHNAHASRNP-ZDUSSCGKSA-N 311.389 2.226 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc2c(c1)OCO2 6043561 BIMCOSSXWSWJTO-GFCCVEGCSA-N 324.336 2.371 30 40 DEEB CC(C)(C)c1cc(N2CCN(c3cc(C#N)ccn3)CC2)ncn1 596067005 IXAJXJOBXJFZDK-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB N#Cc1cccc(CNCc2cccnc2N2CCOCC2)c1 30901541 CPIPZOBNCAVQIJ-UHFFFAOYSA-N 308.385 2.080 30 40 DEEB C[C@@H](Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn12 100912187 ZWYOQNMHRGTUPL-MBNTZHJCSA-N 310.361 2.486 30 40 DEEB CCOC(=O)c1ccc[n+](CC(=O)c2ccc(OC)cc2)c1 1920101 MRTOEXJPNBWLIV-UHFFFAOYSA-N 300.334 2.042 30 40 DEEB CC[C@@H](O)CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 58324686 DWTOLJMKXDBWST-MRXNPFEDSA-N 315.417 2.216 30 40 DEEB Oc1cccc(/C=N\CC/N=C\c2cccc(O)c2O)c1O 104373662 UKZRHDKITZYQPY-XFQWXJFMSA-N 300.314 2.047 30 40 DEEB CCN(C(=O)N(C)C[C@H]1CCN(C)C1)c1ccc(C#N)cc1 89969440 GNWSMVKUPXSQKE-HNNXBMFYSA-N 300.406 2.388 30 40 DEEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=S)NC 12654307 GIKLOJCBOHWKCE-UHFFFAOYSA-N 318.402 2.238 30 40 DEEB C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)c1 12983413 BMDLSFLJXGJJPU-UHFFFAOYSA-N 304.305 2.146 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 71796782 PWKULGGAIKIAEH-CZUORRHYSA-N 324.384 2.423 30 40 DEEB Cc1cc(C)n(C[C@@H]2CN(c3cccc(F)c3C#N)CCO2)n1 69387491 VGBRIACLRPBOEN-AWEZNQCLSA-N 314.364 2.416 30 40 DEEB C[C@@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2nc(N)nn21 18197844 HBNCTPAQPJPAGQ-HTQZYQBOSA-N 301.375 2.309 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)C(=O)c1cnn(CC)c1 89305701 YXTWRCCFKIKTNO-UHFFFAOYSA-N 309.369 2.056 30 40 DEEB CS(=O)(=O)/N=C(\O)CCc1cc(F)ccc1Br 97107088 ADYXTQSBJWAVAG-UHFFFAOYSA-N 324.171 2.437 30 40 DEEB C=C(C)CNC(=S)N1CCC[C@H](C(=O)N2CCC(C)CC2)C1 84697938 DUKQMVKRJAUODM-HNNXBMFYSA-N 323.506 2.408 30 40 DEEB Cn1ncc2c1CCC[C@@H]2NC(=O)NCC#Cc1ccccc1 48415779 HETKWRNMEKJKIO-INIZCTEOSA-N 308.385 2.148 30 40 DEEB N#CCC[C@H](C#N)CN1C(=O)NC2(CCCCCCC2)C1=O 58356910 ATYKSJISANLAQD-CYBMUJFWSA-N 302.378 2.465 30 40 DEEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 31794 RQCMIQGHSGXOJP-UHFFFAOYSA-N 308.315 2.197 30 40 DEEB C=C1[C@@H](OC(C)=O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 13320733 GYTSMBNRXNOQKU-SDNTUTLCSA-N 306.358 2.246 30 40 DEEB biogenic,in-vitro N#Cc1cccc(C(=O)N2CCC(O)(c3ccccn3)CC2)c1 19401161 YVUHSOSDFIETQV-UHFFFAOYSA-N 307.353 2.077 30 40 DEEB CC(=O)/N=C1\NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 5829508 MGLWPPUPWWWJDY-JYOAFUTRSA-N 324.745 2.175 30 40 DEEB C[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1cnn(-c2ccccc2F)c1 78949041 INPTZDQSWQZOPA-KOLCDFICSA-N 323.349 2.313 30 40 DEEB COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 1355107 LVNPBACVAXAZJP-UHFFFAOYSA-N 316.338 2.143 30 40 DEEB C#CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@H]1CCc2ccccc21 106111494 PGLLYIKCIBVCID-AZUAARDMSA-N 321.424 2.418 30 40 DEEB CCN(CC(=O)N1CCO[C@H](C)C1)[C@H](C)c1ccc(C#N)cc1 106825013 ZBTSRWHHXHXDLC-HUUCEWRRSA-N 315.417 2.188 30 40 DEEB C/N=C1/S/C(=C\c2ccc(O[C@@H](C)C(=O)O)cc2)C(=O)N1C 6585826 RIEKPQHOFQHKKI-YVLXHNELSA-N 320.370 2.070 30 40 DEEB CCc1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1 7046659 HFKBKLNOXDXTRK-UHFFFAOYSA-N 313.386 2.224 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C1CCCC1 44890226 UDOBLRBHKQQOOX-UHFFFAOYSA-N 301.390 2.197 30 40 DEEB CCOc1cc(/C=N\O)cc(I)c1O 100250390 GVTGGJLAHFZJNX-WZUFQYTHSA-N 307.087 2.204 30 40 DEEB O=S(=O)(/N=C(\O)[C@@H]1CSCCS1)c1ccccc1 95455053 URQHKKAXTFEOPS-JTQLQIEISA-N 303.430 2.180 30 40 DEEB Cc1nc2ccccc2c(=O)n1N1C[C@]1(C)C#Cc1ccccc1 4363085 GBCBBQMCQSWBNB-AIBWNMTMSA-N 315.376 2.467 30 40 DEEB Cc1nnc(NCCNC(=O)CC2CCCC2)c(C#N)c1C 69487999 JNCIJOMJUGVZIU-UHFFFAOYSA-N 301.394 2.074 30 40 DEEB N#Cc1ccc(Cn2nccc2[N+](=O)[O-])c(Br)c1 195552748 KIUSDMWFMMYGIN-UHFFFAOYSA-N 307.107 2.474 30 40 DEEB CCc1nn(C)cc1N[C@H]1CCN(c2sccc2C#N)C1=O 274938069 QMIJVWZIVWVKQG-LBPRGKRZSA-N 315.402 2.133 30 40 DEEB O=C(/C=C/C(=O)c1cccc([N+](=O)[O-])c1)NCc1ccccn1 35258 HNELONHAUJWKBA-BQYQJAHWSA-N 311.297 2.045 30 40 DEEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(N(C)C)cc2)n1 312516 USUUPJPHBNDUFR-WOJGMQOQSA-N 323.404 2.337 30 40 DEEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 100237113 UEYHCYAXVLPEAV-YPIXGLTISA-N 310.353 2.226 30 40 DEEB Cc1ccc(C(=O)CCC(=O)Nc2nc(C#N)c(C#N)[nH]2)s1 26272070 FASBKQAVVZQBSK-UHFFFAOYSA-N 313.342 2.125 30 40 DEEB Cc1nnc(NCCNC(=O)CC2CCCCC2)c(C#N)c1C 58392526 QZLRDADCCRJAJQ-UHFFFAOYSA-N 315.421 2.464 30 40 DEEB COc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCC#N 408809778 IABDWNSCCCWEJM-WQLSENKSSA-N 304.327 2.264 30 40 DEEB CCCN1C(=O)/C(=N\N2C(=O)CSC2=S)c2ccccc21 409226963 YBPFRLJNWXGPPW-QINSGFPZSA-N 319.411 2.008 30 40 DEEB COCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1F 69326148 PLXLVISOEWSSHV-UHFFFAOYSA-N 320.773 2.030 30 40 DEEB C[S@](=O)CCC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 95994334 DPXUEMXNCYBQKW-SPLOXXLWSA-N 306.431 2.434 30 40 DEEB N#Cc1ccc(C(=O)NCC(=O)N(C2CCCC2)C2CC2)cc1 97379194 ZRJNDVVFLLCFHK-UHFFFAOYSA-N 311.385 2.222 30 40 DEEB COCCN1CCCC[C@]12CC(=O)N(c1cccc(C#N)c1)C2 96217288 FFDOLUJJLJAUJQ-GOSISDBHSA-N 313.401 2.166 30 40 DEEB CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl 299738083 DWVMXIMUMXMRJY-UHFFFAOYSA-N 311.574 2.211 30 40 DEEB COCc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 23047820 DKUGJKJNCIXNMS-QGZVFWFLSA-N 318.373 2.044 30 40 DEEB N#C[C@H](C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1 4164210 YYTNTCHZIPXYQM-ZDUSSCGKSA-N 321.384 2.116 30 40 DEEB C=CCSc1nnc(NC(=O)c2snnc2CC)s1 4941924 WFUBPAJLPIZCBW-UHFFFAOYSA-N 313.433 2.482 30 40 DEEB N#CCOc1ccccc1C(=O)C[C@@]1(O)C(=O)Nc2ccccc21 5488117 SYOHIWOFBBPWCX-SFHVURJKSA-N 322.320 2.002 30 40 DEEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NC[C@H]2CCCO2)n1 9368649 YSSWEKUGVOVXBZ-CHWSQXEVSA-N 319.430 2.346 30 40 DEEB CCOC(=O)C1CCN(/C=C2\Oc3cc(O)ccc3C2=O)CC1 12442595 YSATWALMDDHVLT-GDNBJRDFSA-N 317.341 2.084 30 40 DEEB N#Cc1ccccc1NC(=O)c1c(O)c2c([nH]c1=O)CCCC2 17123368 JAOZWUPAUNBYMU-UHFFFAOYSA-N 309.325 2.083 30 40 DEEB N#CCSc1nc2cc(-c3ccccc3)sc2c(=O)n1N 36646148 BYURCKSPEKMMOQ-UHFFFAOYSA-N 314.395 2.454 30 40 DEEB COc1cc(C)c([C@H](C)NC(=O)CSCC#N)cc1OC 40548718 DEYZUTJAGIQSGC-NSHDSACASA-N 308.403 2.446 30 40 DEEB Cc1nnc(N2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C 44711234 MZUAHVHJMPUCTH-UHFFFAOYSA-N 311.364 2.431 30 40 DEEB COc1ccc(CCC(=O)N2CCN([C@@H](C)CC#N)CC2)cc1 58174937 VHJVZQAKYVWTMT-HNNXBMFYSA-N 315.417 2.074 30 40 DEEB CN(CCC#N)C(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 58216783 QMGNSZGYGIDKTO-LLVKDONJSA-N 305.765 2.065 30 40 DEEB C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)[C@@H]1C[C@@H]1C 64470930 JXXGAHVPXHDUOR-DOTOQJQBSA-N 312.413 2.119 30 40 DEEB CCN(C[C@H](C)C#N)C(=O)c1ccccc1S(=O)(=O)CC 69560548 ZDISBVKWWSPECO-GFCCVEGCSA-N 308.403 2.102 30 40 DEEB C#CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 69813617 UZFCUVFRXXEFJK-UHFFFAOYSA-N 310.357 2.259 30 40 DEEB C=CCOC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1 84638173 CWFFVYOCHVRDEU-UHFFFAOYSA-N 313.394 2.323 30 40 DEEB CCOC(=O)/C(Cl)=N\Nc1ccc(OC)cc1[N+](=O)[O-] 95696871 IGYCEGYJFMGCFG-GXDHUFHOSA-N 301.686 2.131 30 40 DEEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccccn1)O2 102715806 IPNKUMLEOVIXCR-AQMVCYDESA-N 321.340 2.446 30 40 DEEB C#CCCCOC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1 58196559 YJQSCTMJAGENJM-UHFFFAOYSA-N 302.330 2.174 30 40 DEEB C=C1CCN(C(=O)c2cc(S(=O)(=O)NCC)ccc2C)CC1 62640124 NXEGHOBQRZEXEI-UHFFFAOYSA-N 322.430 2.085 30 40 DEEB CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1CC 13425376 BXOGPVCDDOKCMU-JTFSYWPOSA-N 323.393 2.494 30 40 DEEB NC(=S)N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1 408886182 ISTOKPXNQKQEFK-GIJQJNRQSA-N 317.345 2.212 30 40 DEEB COc1ccccc1/C(C)=C/C(=O)N[C@@H](C#N)[C@H]1CCOC1 69668550 MTVQEDNDFHRKCI-LBNDFQBJSA-N 300.358 2.143 30 40 DEEB COc1ccc([C@H]2[C@H](CNc3nccnc3C#N)CCN2C)cc1 95397633 JONICFQYFHJMFP-YOEHRIQHSA-N 323.400 2.462 30 40 DEEB N#Cc1ccc(CNC(=O)/C=C/c2ccc(C(N)=O)cc2)c(F)c1 75091932 YBEWFTIUPRTSBO-XBXARRHUSA-N 323.327 2.126 30 40 DEEB CC(C)[C@@H](C(=O)[C@H](C#N)c1ccc(F)cn1)N1CCCC1=O 80418670 BIVFRPZHURIQJD-DOMZBBRYSA-N 303.337 2.044 30 40 DEEB CC1=C(NN=C2C(=O)CCC2=O)C(=O)[C@H](c2ccccc2)[C@H]1C 1554503633 XZABMQPFNBPYDM-BONVTDFDSA-N 310.353 2.141 30 40 DEEB CCOc1cc(C#N)cc(Br)c1OCC(=O)O 5953426 UYFDYMXUGXYSHC-UHFFFAOYSA-N 300.108 2.183 30 40 DEEB CC1(C)C[C@@]2(C)O/C(=N\Br)[C@]1(C#N)C2(C#N)C#N 13658547 JFULWUISSJWHMS-WZVRMYADSA-N 307.151 2.457 30 40 DEEB N#Cc1ccc(N2CCC[C@@H](C(=O)NCC3CC3)C2)c(F)c1 65564942 MOGYRNNDSYMSHJ-CQSZACIVSA-N 301.365 2.440 30 40 DEEB CN(C)/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1 4894808 ARBYVWXZMNVWDW-FOWTUZBSSA-N 304.371 2.350 30 40 DEEB C[C@@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2nc(N)nn21 18197847 HBNCTPAQPJPAGQ-SFYZADRCSA-N 301.375 2.309 30 40 DEEB C=CCOc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409403649 ISMUVDZQYBHMRN-NXNVCVFFSA-N 322.364 2.392 30 40 DEEB C=CCN1CC[C@]2(CN(Cc3cccc(C#N)c3)C[C@H]2C)C1=O 96201675 FCRZAADXBXMZIN-DNVCBOLYSA-N 309.413 2.415 30 40 DEEB Cn1ccnc1SCCNc1ccc(C#N)cc1[N+](=O)[O-] 26760787 NJHOBZAQKMKVPQ-UHFFFAOYSA-N 303.347 2.404 30 40 DEEB Cc1nc(C(C)(C)NCC(=O)N[C@](C)(C#N)C2CC2)sc1C 72866073 VELBGOORLKCNBC-MRXNPFEDSA-N 320.462 2.393 30 40 DEEB N#Cc1cccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 58158169 AVVXFYRDTLGLDM-UHFFFAOYSA-N 308.293 2.151 30 40 DEEB COc1ccc(C(=O)O/N=C2\C(=O)N(C)c3ccccc32)cc1 224848 XJRUNEHKLCXGFD-SDXDJHTJSA-N 310.309 2.233 30 40 DEEB CC[C@@H](C#N)NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1 58223715 FAKKZPGPHOTTFI-RYUDHWBXSA-N 305.403 2.019 30 40 DEEB CC1(C)C(=O)[C@@]2(Br)CC[C@@]1(C=O)[C@H]2Br 109275295 BHBBKYJAFTZJJA-BDODKLCJSA-N 324.012 2.472 30 40 DEEB C#CCN1C[C@H](C)[C@](O)(P(=O)(OCC)OCC)C[C@@H]1C 20677079 YQHKTBCGKFOUQO-MELADBBJSA-N 303.339 2.305 30 40 DEEB C[C@H](OC(=O)c1cccn1C)C(=O)Nc1sccc1C#N 7635597 IJUKNRNXLRKVHZ-VIFPVBQESA-N 303.343 2.142 30 40 DEEB C#CCOc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 17150121 SMWILCCXMADPPS-LGMDPLHJSA-N 318.332 2.160 30 40 DEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N=c1[nH]c2ccccc2[nH]1 17303865 ROMULTRQPFUVMN-NSHDSACASA-N 306.325 2.262 30 40 DEEB N#Cc1cccc(C(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c1 31169180 ZDEBXSIOGLTQHZ-UHFFFAOYSA-N 319.364 2.462 30 40 DEEB OC(=Nc1ncn(C2CCCCC2)n1)[C@@H]1CCc2nncn2C1 329051069 RFONPDOBKAYCRF-LLVKDONJSA-N 315.381 2.225 30 40 DEEB N#CCCSc1ccccc1NC(=O)[C@@H]1CCS(=O)(=O)C1 78568793 NCMOCYBINYGABG-LLVKDONJSA-N 324.427 2.066 30 40 DEEB C[C@H](C#N)CNS(=O)(=O)Cc1ccc(Br)cc1 89901314 VPXSNTUDBXOCIU-SECBINFHSA-N 317.208 2.028 30 40 DEEB O=S1(=O)CC[C@H](N(/N=C\c2ccco2)c2ccccc2)C1 5707083 OMBBJJFKSXBTLX-HNDQUVLASA-N 304.371 2.307 30 40 DEEB COCCn1c(SCCCC#N)nnc1-c1ccncc1 40456880 CVZJFAGAOBTFJY-UHFFFAOYSA-N 303.391 2.382 30 40 DEEB C[C@H](C#N)CN(C)C(=O)NC[C@@H](c1ccco1)N1CCCC1 43167270 RPJMUJOPAYCNSF-KGLIPLIRSA-N 304.394 2.218 30 40 DEEB N#Cc1ccc(OC[C@@H](O)CN2CCOc3ccccc32)cc1 58061724 LQFDEJRSZHXUAV-HNNXBMFYSA-N 310.353 2.197 30 40 DEEB CSc1ccc(/C=N/OCC(=O)NCC(F)(F)F)cc1 2646405 MQFMDAPGOMRNTM-UBKPWBPPSA-N 306.309 2.438 30 40 DEEB CN(C1(C#N)CCC1)S(=O)(=O)c1c(F)cc(F)cc1F 97114289 UFSPTWOEZLZMRH-UHFFFAOYSA-N 304.293 2.171 30 40 DEEB COc1ccc(OC)c(/C(O)=N/S(=O)(=O)CC(C)(C)C)c1 79037040 WLNMLDVEPAYHQV-UHFFFAOYSA-N 315.391 2.384 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 253570873 OEYOCDUSDWDWKZ-XXEGGBSPSA-N 310.353 2.226 30 40 DEEB C=CCN(C(=S)Nc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 575421301 OBUAYSJVCSVDMI-CQSZACIVSA-N 324.471 2.367 30 40 DEEB CC1(C)C[C@@]2(C)O[C@H]2[C@@]2(N3CCOCC3)[C@H]1C2(Cl)Cl 169802119 LENBNQSXDZTTGX-YGNMPJRFSA-N 306.233 2.449 30 40 DEEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ncc(Cl)cn1)C2 1565555051 PDSYAAGIQXWTTH-MRXNPFEDSA-N 320.824 2.387 30 40 DEEB CNS(=O)(=O)c1ccc(CNc2cccc(F)c2C#N)cc1 40501237 AVLQLAAZTRESKD-UHFFFAOYSA-N 319.361 2.218 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)c1ccc(OC)c(-c2ccccc2)c1 103732465 LJFKTLLMAOKDMF-OAHLLOKOSA-N 308.337 2.431 30 40 DEEB COc1cccc(/C(O)=N/S(=O)(=O)c2cccc(C#N)c2)c1 48597714 OREGACARXRIHHN-UHFFFAOYSA-N 316.338 2.260 30 40 DEEB N#CC1(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 71914019 UGTMPUHEOACODY-UHFFFAOYSA-N 305.186 2.469 30 40 DEEB CCOC(=O)[C@@H](C#N)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-] 3844550 PBTUEFPMNDZCQY-ZETCQYMHSA-N 313.653 2.327 30 40 DEEB biogenic C=CCNc1ccc(S(=O)(=O)NCCCC)cc1C(=O)O 217549284 RVPWQRIQGGWCCA-UHFFFAOYSA-N 312.391 2.061 30 40 DEEB CC(C)(C#N)NS(=O)(=O)c1ccc(CC(F)(F)F)cc1 225630330 IOXSRFXZMCALTK-UHFFFAOYSA-N 306.309 2.372 30 40 DEEB N#Cc1ccc(NC[C@@H]2CCN(CC3(O)CCCCC3)C2)nc1 97203776 YCDLQVOVHUOEPC-INIZCTEOSA-N 314.433 2.382 30 40 DEEB COc1cnc(O[C@H]2CCN(Cc3cccc(C#N)c3)C2)nc1 1203763543 BTSVOCJFPOLQMK-HNNXBMFYSA-N 310.357 2.010 30 40 DEEB Cc1ccc(N2N=C(C(=O)OCC#N)CCC2=O)cc1Cl 11952577 ZOROHOSXQAKPIC-UHFFFAOYSA-N 305.721 2.198 30 40 DEEB CC1(C)Cc2cccc(OCCNC(=O)CSCC#N)c2O1 41838124 CKURPWVJYWNSKG-UHFFFAOYSA-N 320.414 2.152 30 40 DEEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1 34882 JXBOQYRIJDDOEH-HNNXBMFYSA-N 313.309 2.470 30 40 DEEB C=C[C@@]12CN(C)[C@H]3[C@@H]4CO[C@H](C[C@H]41)[C@@]1(C(=O)Nc4ccccc41)[C@H]32 100152473 NFYYATWFXNPTRM-UHYNFZSKSA-N 322.408 2.028 30 40 DEEB Cc1cc[n+](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 13058268 JFXCWJGZSPXPMG-UHFFFAOYSA-O 306.729 2.483 30 40 DEEB CN1CCc2c(C#N)c(Cl)nc(NC[C@H]3CCCO3)c2C1 13813757 CEVBQUUZUQYJQD-SNVBAGLBSA-N 306.797 2.185 30 40 DEEB C=CCNC(=S)N1CCc2cc3c(cc2C1)OCCCO3 5346995 XMQNSUJUFYLAMM-UHFFFAOYSA-N 304.415 2.267 30 40 DEEB C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 6670221 NNTPAAYNHWASAO-KGLIPLIRSA-N 322.455 2.338 30 40 DEEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2ccc(C)cc2[nH]c1=O 4864477 BIZFAFVLKPNNBX-HNNXBMFYSA-N 311.341 2.053 30 40 DEEB CC(C)(C#N)C(=O)Nc1ccc(I)cn1 76021951 LZDJQJUGOZMOGP-UHFFFAOYSA-N 315.114 2.174 30 40 DEEB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C[C@@H](C#N)CCC#N 110588731 VZZHWSKFIXVCQX-UONOGXRCSA-N 306.410 2.371 30 40 DEEB C[C@H]1CN([C@H](C)CNC(=O)Nc2ccc(C#N)cc2)C[C@@H](C)O1 31663903 KHKGZFCAQZUPGU-MCIONIFRSA-N 316.405 2.177 30 40 DEEB CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O 76236779 YQECBLMEUJENPA-OAHLLOKOSA-N 304.346 2.350 30 40 DEEB CC[C@@H](C)[C@H](NCc1ccc(C#N)cc1Br)C(N)=O 97233197 ASWNDUDPWDQHST-RNCFNFMXSA-N 324.222 2.310 30 40 DEEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCN(C)C)[C@H]3C[C@@H]12 20112141 YUNFFDLWPMBXIM-DIKXUDHVSA-N 320.477 2.452 30 40 DEEB biogenic O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 101262024 OKFRPNHRPZXKBF-LLDBYHESSA-N 300.745 2.481 30 40 DEEB CCN1C(=O)/C(=N/Nc2cccc([N+](=O)[O-])c2)SC1=S 103469266 ZVTVDCUJNZJRAY-LCYFTJDESA-N 310.360 2.200 30 40 DEEB N#CCCN(CCC(F)(F)F)C(=O)c1ccc(O)cc1O 97059736 GBBJBANLKLEEBN-UHFFFAOYSA-N 302.252 2.406 30 40 DEEB CCN(CC#C[C@](O)(c1ccccc1)C1CCCC1)CCO 67319139 WTJOTEHMBAIEPN-IBGZPJMESA-N 301.430 2.382 30 40 DEEB CCO[C@H]1C[C@H](O)C12CCN(C(=O)C1(C#N)CCCCC1)CC2 89986277 QEYMJYHWCZYRLF-GJZGRUSLSA-N 320.433 2.239 30 40 DEEB Cc1ccc2nc(Nc3nc(C)c(CC#N)c(=O)[nH]3)nc(C)c2c1 20673269 KLILXZYRKIHBDO-UHFFFAOYSA-N 320.356 2.448 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H](n2cccn2)C1 69348534 DXAVKPBCTWYVGS-GDBMZVCRSA-N 324.384 2.386 30 40 DEEB Cc1ccccc1C/C(O)=N/S(=O)(=O)C[C@H]1CCCCO1 71892488 KWFVQEBMVWOORA-CQSZACIVSA-N 311.403 2.393 30 40 DEEB N/N=C(\CS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 17302076 ZWISRVAIZGOCBM-SAPNQHFASA-N 308.790 2.477 30 40 DEEB C[C@@H](C#N)OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 4790503 RLEZAXSXUSXZLO-NSHDSACASA-N 304.321 2.133 30 40 DEEB Cc1oc(-c2ccccc2)nc1CC(=O)n1ncc(C#N)c1N 57556265 ZWJQEJWDGYYCDG-UHFFFAOYSA-N 307.313 2.183 30 40 DEEB N#Cc1ccc(CN2CCN(Cc3nc(C4CC4)no3)CC2)cc1 29455101 AEKKUQXMOINAGX-UHFFFAOYSA-N 323.400 2.136 30 40 DEEB CS(=O)(=O)NCCSc1ccc(C#N)c(C(F)(F)F)c1 95997478 JFYUPIZKIZBSSX-UHFFFAOYSA-N 324.349 2.218 30 40 DEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\Nc1nc2ccccc2[nH]1 6414360 JLQCHRMDFMRABZ-UHFFFAOYSA-N 322.284 2.239 30 40 DEEB COc1ccc(S(=O)(=O)N(C)Cc2ccccc2C#N)cc1 6599909 XVJITAYCFDRXEG-UHFFFAOYSA-N 316.382 2.388 30 40 DEEB CC(=O)Nc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 6623205 UNXRIBUUGCAEQP-UHFFFAOYSA-N 315.354 2.317 30 40 DEEB C=CCOc1cccc(/C=C\c2nc(O)[nH]c(=O)c2[N+](=O)[O-])c1 32690915 ZCDKTFMNLONICB-SREVYHEPSA-N 315.285 2.119 30 40 DEEB Cc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)n1 1776010949 JXHJEVZUXZHQEQ-UHFFFAOYSA-N 312.182 2.223 30 40 DEEB C#CCN(C[C@@H]1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1 72268184 XUKVHYRZJQOMES-AWEZNQCLSA-N 316.405 2.420 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(c1ccc(C)nn1)C2 96039615 ZLWBKKSKEFSFIQ-DOTOQJQBSA-N 303.406 2.363 30 40 DEEB CCOC(=O)[C@@H](C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 675038124 XTEJRBPQCPRNHO-GFCCVEGCSA-N 320.194 2.316 30 40 DEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cnn(-c3ccccc3)c2)C(=O)O1 102500568 IJPNWUUEZXHXPJ-IWAYRVGRSA-N 322.320 2.101 30 40 DEEB Cc1ccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)no2)cc1 32906020 JDJIHIDLCQWITF-UHFFFAOYSA-N 321.340 2.139 30 40 DEEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nccs1 24049744 NPRGOOZXXQIUDF-UHFFFAOYSA-N 303.391 2.441 30 40 DEEB Cn1cnnc1CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 78938081 UHWGGQLSFJYHKH-UHFFFAOYSA-N 324.266 2.027 30 40 DEEB O=C1CCC2(C=C(Br)C(=O)C(Br)=C2)O1 1726820 UWFJJLVMISJSHR-UHFFFAOYSA-N 321.952 2.203 30 40 DEEB C=CCN(CC=C)C(=O)COc1cc(Cl)ccc1C(N)=O 58292675 VVVFHMJBFUYFQW-UHFFFAOYSA-N 308.765 2.018 30 40 DEEB CCCCCn1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21 102625913 UUVDOLGVSJNIRN-UHFFFAOYSA-N 321.384 2.499 30 40 DEEB C/N=C(/NCCc1ccccc1F)NCc1nc(C)cs1 72271951 WYYFDZWXPPLHRE-UHFFFAOYSA-N 306.410 2.498 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c[nH]c2ccccc12 409408438 QPZQRRFEGPFOGO-KUDNYVPYSA-N 305.337 2.309 30 40 DEEB CS(=O)(=O)NCc1ccc(N[C@H]2CCC[C@@H](C#N)C2)cc1 193264962 QOWIRGNCZREAOR-HIFRSBDPSA-N 307.419 2.230 30 40 DEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)CCCOc1ccccc1 30426900 ZKUBGQQZRZNPFW-GOSISDBHSA-N 317.433 2.442 30 40 DEEB N#CCSCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 32834127 BCGJKVGYHJERKA-ZDUSSCGKSA-N 317.414 2.120 30 40 DEEB C=CCNC(=O)[C@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22787826 WLKZPRAYOYPKOK-JEJOPICUSA-N 313.445 2.008 30 40 DEEB Cc1nnc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)o1 26196708 LPTCQEIELDKWBN-UHFFFAOYSA-N 312.285 2.299 30 40 DEEB COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccco1 5629868 XNNNWCZEGFJOST-UHFFFAOYSA-N 300.314 2.197 30 40 DEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 71796784 PWKULGGAIKIAEH-CJNGLKHVSA-N 324.384 2.423 30 40 DEEB N#CCCn1cc(/C=C/C(=O)N2CCOCC2)c2ccccc21 8023771 UXAFVBZCRULTAH-VOTSOKGWSA-N 309.369 2.427 30 40 DEEB COc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1C(=O)O 8727703 QTQXKGCTVGIFNY-UHFFFAOYSA-N 310.309 2.195 30 40 DEEB CCOC(=O)C1=C(C)N/C(=N\C#N)N[C@@H]1c1ccc(Cl)cc1 72448788 DQYKPYKDLXLCKU-CYBMUJFWSA-N 318.764 2.248 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccoc1)C2 96039619 UJDHKZSPFQZNMU-DOTOQJQBSA-N 305.374 2.494 30 40 DEEB C=CCn1c(N)nnc1SCc1ccc(F)cc1C(=O)OC 69590404 NIQLGFSRHRRANC-UHFFFAOYSA-N 322.365 2.264 30 40 DEEB COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)cc1OC 12357090 ZJXCKPDULNUMMF-GZTJUZNOSA-N 310.350 2.407 30 40 DEEB CC(C)c1nc(OCC(=O)O)c(C#N)c2c1COC(C)(C)C2 12664556 FTCLVVNHGOSXJM-UHFFFAOYSA-N 304.346 2.391 30 40 DEEB biogenic CC(C)N1CCc2c(C#N)c(N3CCCCC3)n3cnnc3c2C1 20714286 ZXMCIVMZUZEJAU-UHFFFAOYSA-N 324.432 2.358 30 40 DEEB O=C(c1ccc2c3c(cccc13)C(=O)N(O)C2=O)N1CCCCC1 507434 LXYZSZDTMDLBGW-UHFFFAOYSA-N 324.336 2.451 30 40 DEEB N#Cc1cccc(OC/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1 53528201 QOBBNJBAAAADCI-UHFFFAOYSA-N 320.312 2.405 30 40 DEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2cccc(O)c2)CC1 8703030 YAHRVIKRRRLWEZ-UHFFFAOYSA-N 324.340 2.499 30 40 DEEB C[C@H]1CN(C(=O)CCNc2c(F)cc(C#N)cc2F)C[C@@H](C)O1 58191994 SFJSJHWCDOYGHS-PHIMTYICSA-N 323.343 2.274 30 40 DEEB N#Cc1cccc(CN2C(=O)c3ccccc3CS2(=O)=O)c1 58293314 FMYPNVLWHHPSNE-UHFFFAOYSA-N 312.350 2.044 30 40 DEEB CC(C)Cn1cnc(S(=O)(=O)Nc2ccc(F)cc2C#N)c1 97135118 KLVGPXHOZGXQBZ-UHFFFAOYSA-N 322.365 2.351 30 40 DEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(Cl)c1)[C@H]1C=C[C@H]2C1 104775611 PEQGMFDIDGVSDH-OEOOBRRCSA-N 300.745 2.481 30 40 DEEB CCn1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C 409407359 MKCDVDQJIYVUFH-DARAHFNDSA-N 311.385 2.266 30 40 DEEB N#CCNC(=O)CC1(CC(=O)Nc2nccs2)CCCCC1 65588541 UJBZTUPIIQLNCJ-UHFFFAOYSA-N 320.418 2.452 30 40 DEEB C/N=C(\N)SCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 7286481 XRLVGSHMQVKIRK-ZETCQYMHSA-N 322.459 2.287 30 40 DEEB C=CCN/C(S)=N/N=C\c1cc(OC)c(OC)c(OC)c1 16195199 GIUVJDBJMBLREF-SXGWCWSVSA-N 309.391 2.108 30 40 DEEB C=CCO[C@H](C)C(=O)NC[C@@H](c1c(F)cccc1F)N(C)C 71908875 YZXWDCNIXYOFEZ-RISCZKNCSA-N 312.360 2.275 30 40 DEEB C=CCOc1ccc(C(=O)O[C@H]2C[C@H](C)OC2=O)cc1OC 65584877 DDEVDWMPYLFBGG-HZMBPMFUSA-N 306.314 2.121 30 40 DEEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(O)c(Cl)c1 409348733 SKPKOGHJTGWLOB-UHFFFAOYSA-N 315.716 2.343 30 40 DEEB C=CCN1CCCN(C(=O)c2ccc(OC)c(OC)c2)CC1 72252709 ZJKQJHRPFGQELC-UHFFFAOYSA-N 304.390 2.038 30 40 DEEB C[C@@H]1C(=O)N(C[C@H](C#N)CCC#N)C(=O)N1c1ccc(F)cc1 71855312 VBKLNVZBWVNLMH-NEPJUHHUSA-N 314.320 2.426 30 40 DEEB CCc1nccn1[C@@H]1CCCN(C(=O)c2ccc(C#N)c(C)n2)C1 75131020 XDNYJCOHTIBJEP-OAHLLOKOSA-N 323.400 2.498 30 40 DEEB N#Cc1cc2c(nc1N1CC(N3C[C@H]4CCC[C@@H]4C3)C1)CCC2 1889090360 OWJQOXGPHWVEJB-HUUCEWRRSA-N 308.429 2.362 30 40 DEEB Cc1c(Cl)cccc1NC(=O)CCN=C(N(C)C)N(C)C 97001360 KVOWHGGDHTXRPK-UHFFFAOYSA-N 310.829 2.456 30 40 DEEB C[C@@H](C#N)Sc1nc(CN2CCOCC2)nc2ccccc12 58369440 YEHZMSZOLRMHJN-LBPRGKRZSA-N 314.414 2.466 30 40 DEEB CCSCCC(=O)[C@@H](C#N)C(=O)NCc1ccc(C)cc1 102752353 ZOWMCDRFPRLBAQ-CQSZACIVSA-N 304.415 2.463 30 40 DEEB Oc1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(O)n1 4158751 MLDYFLBWMPPUJA-LICLKQGHSA-N 307.313 2.396 30 40 DEEB Cn1c(C/C(=N/OCC(N)=O)c2ccccc2)nc2ccccc21 65566239 COJLUWCQRFLNIL-QNGOZBTKSA-N 322.368 2.022 30 40 DEEB CC(C)CN(CCC#N)C[C@@H](O)COc1ccc(C#N)cc1 7813826 OIHZHRCCIMPVCS-MRXNPFEDSA-N 301.390 2.170 30 40 DEEB N#Cc1ccc(OCCN2CCC[C@H](C3OCCO3)C2)cc1 69310220 JCSHTFJOSKLMNX-HNNXBMFYSA-N 302.374 2.022 30 40 DEEB Cc1occc1SCC(=O)N1CCN([C@H](C#N)C(C)C)CC1 131329817 YRMOCRDRUPVXCD-CQSZACIVSA-N 321.446 2.373 30 40 DEEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)COC 225653411 TXKSIKKGENTXOR-HZSPNIEDSA-N 313.806 2.397 30 40 DEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](OCC)[C@@]3(C)C[C@H]12 253380264 UIFSGDQXHQSWGC-UOILKGCJSA-N 310.390 2.238 30 40 DEEB CC/N=C(/NC)NC[C@@H](c1ccccc1OC)N1CCCC1 73935196 MNALAFSCWZMQIF-HNNXBMFYSA-N 304.438 2.017 30 40 DEEB N#Cc1ccnc(OC[C@@H]2CCCN(C[C@H]3CCCO3)C2)c1 1888834194 GTYHNPVQTIODFK-HZPDHXFCSA-N 301.390 2.223 30 40 DEEB CCOC(=O)N[C@@H](CNC(=O)c1ccc(C#N)cc1)CC(C)C 31705470 WMGDXFXLSDKTPM-OAHLLOKOSA-N 317.389 2.449 30 40 DEEB N#Cc1cccc(S(=O)(=O)/N=C(\O)CC[C@H]2CCCO2)c1 48609084 WLINUEGQNYVJPK-GFCCVEGCSA-N 308.359 2.163 30 40 DEEB C=CCNC(=O)[C@H](C)OC(=O)c1cc(SC)ccc1[N+](=O)[O-] 31333236 YSHBJGMUFIXCLB-VIFPVBQESA-N 324.358 2.164 30 40 DEEB C=CCNc1ccc(S(=O)(=O)NC2CCCC2)cc1C(=O)O 217575122 NIBKZWMCLZYMEE-UHFFFAOYSA-N 324.402 2.204 30 40 DEEB C[C@@H](NC(=O)N(C)C[C@@H]1CCC[C@@H]1O)c1cccc(C#N)c1 96484589 XFFANPDHBCAZFH-KCXAZCMYSA-N 301.390 2.422 30 40 DEEB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1sc2c(c1C#N)CCC2 61721747 ZCSQDGAYQDGGTR-QWRGUYRKSA-N 304.371 2.404 30 40 DEEB Cc1cccc(S(=O)(=O)/N=C(\O)c2ccn3cncc3c2)c1 95463412 KJDRZAYIKVLMDI-UHFFFAOYSA-N 315.354 2.336 30 40 DEEB Cc1cc(N2CCC(N(C)c3ccc(C#N)cn3)CC2)nc(C)n1 65623927 UUQHYHPXAKDLLW-UHFFFAOYSA-N 322.416 2.465 30 40 DEEB COc1ccc(OC)c(NS(=O)(=O)c2ccc(C#N)cc2)c1 7056463 RQQZJEQIRQXINU-UHFFFAOYSA-N 318.354 2.376 30 40 DEEB CNC(=NCc1cccc(C(=O)OCc2ccccc2)c1)NC 76105894 DUMHTOCGCQVMCT-UHFFFAOYSA-N 311.385 2.338 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cccn1C)C2 96039628 XMOJRAGTUYDRBJ-SJLPKXTDSA-N 318.417 2.239 30 40 DEEB CS(=O)(=O)c1ccc(OCCOc2cccc(C#N)c2)cc1 47353999 LXRSBAYBSPXNTM-UHFFFAOYSA-N 317.366 2.420 30 40 DEEB O=S1(=O)N=C(N/N=C/C=C/c2ccccc2)c2ccccc21 4269824 NGXHCDTWYUEPMU-YIERNNEGSA-N 311.366 2.424 30 40 DEEB C=CCOC[C@@H]1CN(CCc2ccccc2)Cc2nnn(C)c21 2055750777 XJMCQYGAWXOHJZ-INIZCTEOSA-N 312.417 2.160 30 40 DEEB Cn1cc(C#N)cc1C(=O)N(Cc1ccccc1)[C@@H](CO)C1CC1 101813597 WGIDZWALAMCWMG-SFHVURJKSA-N 323.396 2.310 30 40 DEEB CC(=O)Nc1cccc2c1CCN(c1nnc(C)c(C)c1C#N)C2 54125442 LQMNQVDTAFNRIG-UHFFFAOYSA-N 321.384 2.486 30 40 DEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCCn1cccn1 95373534 VYADBUUELWEQAW-UHFFFAOYSA-N 310.313 2.304 30 40 DEEB CCCCCCCCCS(=O)(=O)c1nc(NC(C)=O)n[nH]1 103764336 SYLDOCXFGHCLMQ-UHFFFAOYSA-N 316.427 2.287 30 40 DEEB CC(=O)C1=C(c2ccccc2)N(C(C)=O)n2c(C)nnc2S1 4717307 KUQYXWMNUNVGTK-UHFFFAOYSA-N 314.370 2.135 30 40 DEEB CCOC(=O)COc1nc2c(cc1C#N)CO[C@](C)(CC)C2 9422220 QZCDYFLASRVZOA-MRXNPFEDSA-N 304.346 2.137 30 40 DEEB C=CCNc1ncc2c(=O)n(-c3cccc(C)c3C)c(O)nc2n1 67263607 LUZPZGYTAGQBLS-UHFFFAOYSA-N 323.356 2.096 30 40 DEEB C=CCSCC(=O)NCCc1nc2ccc(F)cc2n1C 69599257 MMNKWDVDCSZVBR-UHFFFAOYSA-N 307.394 2.290 30 40 DEEB CCC[C@H]1CN(c2ccc(C)c(C#N)n2)CCN1CCOC 302593499 APSWJWLWKBFDRD-HNNXBMFYSA-N 302.422 2.199 30 40 DEEB Cc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)n1 97142648 IPGFKSHFYSYLOT-UHFFFAOYSA-N 322.372 2.011 30 40 DEEB CCn1c(-c2ccccc2C)nnc1S(=O)(=O)CCCC#N 195568049 RMVBPNWBMGJIES-UHFFFAOYSA-N 318.402 2.351 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cccnc1)C2 96056908 ISXSSROFSMYRON-SJLPKXTDSA-N 316.401 2.296 30 40 DEEB CCCN(C)S(=O)(=O)/N=C(\O)c1cccn1C1CCCC1 96499661 ACYJPIBAMZQSSW-UHFFFAOYSA-N 313.423 2.494 30 40 DEEB O=C1Nc2ccccc2/C1=N/NC(=S)Nc1cccc(O)c1 13126763 ITLOQDIZJTUCPT-UHFFFAOYSA-N 312.354 2.035 30 40 DEEB N#Cc1c(N2CCOCC2)sc(C(=O)c2ccccc2)c1N 1403820 GKMONTGZZRQGJM-UHFFFAOYSA-N 313.382 2.270 30 40 DEEB Cc1cc(NC(=O)C(=O)[C@H](C#N)c2cccc(Cl)c2)no1 6484711 GGZXVSKVRXMKKR-LLVKDONJSA-N 303.705 2.451 30 40 DEEB CC(C)(C)c1ccc([C@H](C#N)NC(=O)CCS(C)(=O)=O)cc1 95982281 QXUKABREANEQAH-AWEZNQCLSA-N 322.430 2.100 30 40 DEEB C=CCNC(=O)[C@H](C)Sc1cc(C(N)=O)c2ccccc2n1 12807347 ZSZZXXMDHPOXKF-JTQLQIEISA-N 315.398 2.117 30 40 DEEB CC(C)CN(CCC#N)C[C@@H](O)COc1ccc(CC#N)cc1 8327634 NEOQCNUIPBABBJ-QGZVFWFLSA-N 315.417 2.364 30 40 DEEB C=CCN(c1ccc(C(=O)NCCC(C)C)cc1)S(C)(=O)=O 408545326 KIRSHQOSACJNRP-UHFFFAOYSA-N 324.446 2.415 30 40 DEEB CC[C@H](C#N)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 96503085 BASQUHIGPYFUEA-ZCFIWIBFSA-N 308.190 2.156 30 40 DEEB COc1cc(OC)c(OC)cc1/C=C/C(=O)N(C)C[C@H](C)C#N 58283162 MUOHYOOOFFJCSD-NNNHXZLVSA-N 318.373 2.344 30 40 DEEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1 2654266 HTFUSSUWITZVBZ-LFIBNONCSA-N 320.370 2.103 30 40 DEEB COCCN(C)C(=O)[C@@H]1CCCN(c2ccc(F)cc2C#N)C1 95403176 QVUHIZYHMDPPOU-CYBMUJFWSA-N 319.380 2.019 30 40 DEEB CS[C@H](C)/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 48518468 NXHLQEYKWKDATJ-MRVPVSSYSA-N 318.376 2.133 30 40 DEEB CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 65611608 BFWILFVYRPFNER-FZMZJTMJSA-N 317.414 2.444 30 40 DEEB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C#N)cc1 7814826 DOGPXMRLRABALV-MRXNPFEDSA-N 308.337 2.072 30 40 DEEB CCCC(=O)N1CCC[C@H]1C(=O)[C@H](C#N)c1nc(C)cs1 69562453 YEVLYGNHMHZGFI-RYUDHWBXSA-N 305.403 2.419 30 40 DEEB COc1ccc(/C(O)=N/S(=O)(=O)CC(C)(C)C)cc1OC 79037025 NHMDJZUVISTKPT-UHFFFAOYSA-N 315.391 2.384 30 40 DEEB CO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1 225813117 YGLLQTBHFGGRSV-MRXNPFEDSA-N 302.330 2.237 30 40 DEEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cscn1)C2 96039625 BWNWMGGDITYMTO-GDBMZVCRSA-N 322.430 2.357 30 40 DEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccoc1C 248044203 UQKXJXULJGEISK-BPUTZDHNSA-N 305.374 2.410 30 40 DEEB N#CCCN(Cc1ccncc1)CN1C(=O)c2ccccc2C1=O 13281649 WAYRGNIJIATQRQ-UHFFFAOYSA-N 320.352 2.051 30 40 DEEB CC(C)N(C(=S)/N=C1\S[C@H](C)S(=O)(=O)N1C)C(C)C 17108232 DRXIXNITELOCIZ-ASGQQMQCSA-N 323.509 2.101 30 40 DEEB N#CC1(NC(=O)CN2CCC[C@H](C(F)(F)F)C2)CCCC1 23992419 JPTSAIVIDDDHOY-NSHDSACASA-N 303.328 2.213 30 40 DEEB Cc1ccc(Br)cc1C(=O)N1CCOC[C@@H]1C#N 78997470 NIUHXRLFSWFQAO-NSHDSACASA-N 309.163 2.122 30 40 DEEB C=CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccccc1 3139856 UJQMJTYEFMCQEE-SFHVURJKSA-N 323.352 2.186 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)c1cccc(NC(N)=O)c1 25102701 GHZDYAUBHXRZLC-UHFFFAOYSA-N 308.341 2.321 30 40 DEEB C=C(C)CN(CC)C(=O)c1cc(C)ccc1NS(C)(=O)=O 69514776 GFKYAAPEWQIIRD-UHFFFAOYSA-N 310.419 2.405 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(-c2ccccn2)no1 84005448 CUJWKEQJOXWJPB-UHFFFAOYSA-N 321.340 2.094 30 40 DEEB Cc1csc([C@@H](C#N)C(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1 75138364 ZLFRENIXWLLWRS-JTQLQIEISA-N 312.354 2.122 30 40 DEEB CCOC(=O)/N=C(\NC(=O)OCC)c1ccccc1[N+](=O)[O-] 5717078 BSQDAQZRGLFEJO-UHFFFAOYSA-N 309.278 2.244 30 40 DEEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nccn1C 6369850 YLSFVJUWCMOTSS-UHFFFAOYSA-N 322.415 2.404 30 40 DEEB Cc1ccc(OCC(=O)Nc2ccccc2C#N)c([N+](=O)[O-])n1 12635801 JUHTXSKYXFRMBE-UHFFFAOYSA-N 312.285 2.187 30 40 DEEB CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCN1C(=O)c1cccs1 60354053 AHUVSODMRGXVOR-STQMWFEESA-N 319.430 2.361 30 40 DEEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(n2ccnc2)C1(OC)OC 3984357 ZUVYSAOBMMEBIS-GFCCVEGCSA-N 317.172 2.416 30 40 DEEB biogenic N#C[C@H](C(=O)C1CCC1)c1nc(N)nc(Nc2ccccc2)n1 49391487 UFEFYQZNVSNKRR-GFCCVEGCSA-N 308.345 2.174 30 40 DEEB N#Cc1ncn(-c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])n1 14272175 HWVZGJHLPIVUPP-UHFFFAOYSA-N 319.280 2.278 30 40 DEEB COc1ccc(C#N)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 71846863 VJJBIUXGWLZDSJ-RYUDHWBXSA-N 300.314 2.172 30 40 DEEB N#CCc1ccc(OCC(=O)N2CCC[C@@H](n3ccnc3)C2)cc1 69657195 DEZOSFNQVGXSRP-MRXNPFEDSA-N 324.384 2.192 30 40 DEEB Cc1sc(NC(=O)CN[C@H](C)[C@@H]2CCCO2)c(C#N)c1C 97374162 MJQMSIHYPVRPAN-MFKMUULPSA-N 307.419 2.332 30 40 DEEB N#C[C@H](NC(=O)[C@H]1SCCc2ccccc21)[C@@H]1CCOC1 95403499 YAHGUALFCUWSCP-SNPRPXQTSA-N 302.399 2.062 30 40 DEEB COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)c1 409407641 NGOBXTUPEXXQLF-GVAFMPQTSA-N 310.353 2.145 30 40 DEEB COc1ccc(/N=C\c2cn(CC(N)=O)c3ccccc23)cn1 409384995 HEETYWCMRDWTDA-UWVJOHFNSA-N 308.341 2.281 30 40 DEEB CN(C(=O)C(C)(C)C)[C@H]1CCCN(c2ccc(C#N)cn2)C1 2087126109 XVGQEKJYBXZRPN-AWEZNQCLSA-N 300.406 2.427 30 40 DEEB COCc1cc(C)nc(N/N=C\c2ccc([N+](=O)[O-])o2)c1C#N 4812623 XBMBWNNJLIDRLX-APSNUPSMSA-N 315.289 2.355 30 40 DEEB Cc1ccc(N2CCC[C@@H](N(C)C[C@@H](C#N)CCC#N)C2)nn1 106908468 IPGFARAGHVNUCF-HZPDHXFCSA-N 312.421 2.129 30 40 DEEB CCOC(=O)[C@H]1C[C@H](C(=O)OCC)/C(=N\c2ccccc2)C1=O 100335560 BCXHWLRGPPABRC-OMXZIVNTSA-N 317.341 2.091 30 40 DEEB C[C@H](C#N)Sc1nnc(-c2cccc(Br)c2)n1N 7158175 GBNGOJRFGAVDMG-SSDOTTSWSA-N 324.207 2.426 30 40 DEEB CC/N=C(/NCCN1CCCC[C@@H]1C)NCc1ccccn1 95350513 QOKASJILNDQWNG-HNNXBMFYSA-N 303.454 2.011 30 40 DEEB N#Cc1ccc(S(=O)(=O)Nc2ccc(C#N)c(Cl)c2)cn1 95994069 VKZBCWBPAJCYDF-UHFFFAOYSA-N 318.745 2.279 30 40 DEEB CC[C@@H](C)[C@@H](NCc1ccc(C#N)cc1Br)C(N)=O 97233199 ASWNDUDPWDQHST-NOZJJQNGSA-N 324.222 2.310 30 40 DEEB COCCN(Cc1ccccn1)C(=O)CNc1ccc(C#N)cc1 69441809 YVESPDZOFVBWKC-UHFFFAOYSA-N 324.384 2.040 30 40 DEEB C/C(Cn1nc(C)cc1C)=N\OCC(=O)NCc1ccccc1 40554241 XYKGGXXTFZTFAN-XSFVSMFZSA-N 314.389 2.209 30 40 DEEB C=CCNC1=NN=C(c2cc(C)n(CCOC)c2C)CS1 5261949 FSOSHAHHKRBKOE-UHFFFAOYSA-N 306.435 2.334 30 40 DEEB CN(C)c1ccc(/C=N/Nc2ccc(-n3ccnc3)nn2)cc1 4135525 OLZIKBWKDSTYNK-WOJGMQOQSA-N 307.361 2.174 30 40 DEEB Cc1cc(C)n(CC(=O)Nc2cc(F)ccc2F)c(=O)c1C#N 7615862 SYEVAKAFXNJDSV-UHFFFAOYSA-N 317.295 2.254 30 40 DEEB C#CCN1C(=O)[C@@](O)([C@@H](C)C(=O)c2ccccc2)c2ccccc21 339901 JIKICDQGYYQJGD-VBKZILBWSA-N 319.360 2.373 30 40 DEEB CNC(=O)[C@H]1CCC[C@@]12CCN(Cc1ccc(F)c(C#N)c1)C2 108529000 AELFDYHZUZDVCD-QAPCUYQASA-N 315.392 2.436 30 40 DEEB N#Cc1c(COC(=O)c2ccc(C(N)=O)cc2)cn2ccccc12 10414359 GSPAMWJDHDUOIP-UHFFFAOYSA-N 319.320 2.267 30 40 DEEB CCNc1nc(NCC)nc(N/N=C(\C)c2ccc(C#N)cc2)n1 36271741 MIIVTPUHEPZQAZ-FOKLQQMPSA-N 324.392 2.443 30 40 DEEB C#CCOc1ccc(C(=O)NC[C@@H](O)Cc2ccccc2)cc1 96436355 OATOBRTWSVJVMV-KRWDZBQOSA-N 309.365 2.032 30 40 DEEB N#Cc1cc([N+](=O)[O-])cn(Cc2ccc(F)cc2Cl)c1=O 19229746 QVXPLWRVUSZKIV-UHFFFAOYSA-N 307.668 2.469 30 40 DEEB C#Cc1cc(F)c(NS(=O)(=O)c2ccc(C#N)nc2)c(F)c1 97082367 MDVUKJYFDXWMPM-UHFFFAOYSA-N 319.292 2.014 30 40 DEEB C[C@@H](/C(=N/O)c1ccc(Br)cc1)S(C)(=O)=O 96524473 SBJGHSFORIEEIY-PCWSUNNMSA-N 306.181 2.061 30 40 DEEB COc1ccc(N2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@@H]3C4)CC2)cc1 5611620 LSILZUUQZURFKO-OQNLMMDXSA-N 315.417 2.446 30 40 DEEB N#Cc1ncn(CC(=O)Nc2ccc(-c3ccccc3)cc2)n1 14143189 SDZYQHIXYLQAJZ-UHFFFAOYSA-N 303.325 2.455 30 40 DEEB N#Cc1nccnc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 1888843516 JQZHRFADOINJMF-UHFFFAOYSA-N 321.262 2.030 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)c1cc(C)n(-c2ccccc2F)c1C 103508169 KGZRIZZLAZCQBM-ZDUSSCGKSA-N 313.332 2.302 30 40 DEEB C=C1C[C@]2(OC)OCC[C@@H]3C(C)=CC[C@@H](C1=O)[C@@]32C(=O)OC 6591458 MXJGVDMNDYEFSD-OSRSDYAFSA-N 306.358 2.020 30 40 DEEB COCc1nc(/C(O)=N/S(=O)(=O)c2cccs2)cs1 49155537 LYLNCNURNVLGSH-UHFFFAOYSA-N 318.401 2.045 30 40 DEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(N(C)C)cn1 68806938 SVGFHSAOBRBLQM-GFCCVEGCSA-N 310.357 2.425 30 40 DEEB Cc1nnc(S)n(/N=C/c2cc(C)n(CC(C)C)c2C)c1=O 8228318 JSVIHCRCYOIPGI-FRKPEAEDSA-N 319.434 2.192 30 40 DEEB CC(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3cc2n1C(C)C 8618329 DJLVPQALVXWTTJ-LVZFUZTISA-N 320.352 2.154 30 40 DEEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1O 18195694 MMKMXEFGCRMEAI-HNNXBMFYSA-N 312.329 2.014 30 40 DEEB Cc1ccc(N(CCC#N)C(=O)COC[C@H]2CCCO2)cc1 79095024 DSNYTFHFTMUACB-MRXNPFEDSA-N 302.374 2.437 30 40 DEEB CSC[C@H](C)N(C)S(=O)(=O)c1cccc(F)c1C#N 96428096 HEULBNQIBGBMGG-VIFPVBQESA-N 302.396 2.069 30 40 DEEB COc1ccc(/C=N/OC(=O)c2c(Cl)cnn2C)cc1OC 2747188 UWAKJUWFJUFLIC-REZTVBANSA-N 323.736 2.282 30 40 DEEB Cc1nn(Cc2cc(-c3cccs3)on2)c(=O)c(C#N)c1C 22068894 XRLCCYPHMLCMBO-UHFFFAOYSA-N 312.354 2.497 30 40 DEEB C=CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2 20900596 DAAWABXNAIMJFP-UHFFFAOYSA-N 313.357 2.164 30 40 DEEB C[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2c2ccccc2)[C@@]31C#N 4424943 XXHPFEGWEZWQNI-LOJJNUCPSA-N 306.325 2.345 30 40 DEEB N#Cc1cnn(C(=O)c2ccc(Oc3cccnc3)cc2)c1N 57557042 RBZJJOLZQNZNLS-UHFFFAOYSA-N 305.297 2.213 30 40 DEEB C=C(Br)CNC(=O)CSc1nc(C)cc(C)n1 49281146 MUJNBZNMEAWPCF-UHFFFAOYSA-N 316.224 2.210 30 40 DEEB COc1ccc(N2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 49927544 PIFLTEYZSQJQOA-UHFFFAOYSA-N 313.401 2.428 30 40 DEEB CCO[C@@H]1C[C@@H](O)C12CCN(c1cccc(F)c1C#N)CC2 95400821 WYHMIXIVBQEFCJ-HZPDHXFCSA-N 304.365 2.454 30 40 DEEB CNC(=S)NCCNc1nc2cc(C)c(C)cc2cc1C#N 35312848 MUKIIZOBXKHKMW-UHFFFAOYSA-N 313.430 2.229 30 40 DEEB CCOC(=O)[C@H](C#N)[C@@H](/C=C\c1ccccc1)N1CCOCC1 31659621 JXLCBXAGTUQUFL-MGSINWNPSA-N 314.385 2.103 30 40 DEEB C=CCN1CCC2(CC1)C[C@H](NC(=O)COC)c1ccccc12 96079006 CUMFSKFEKWFTAI-KRWDZBQOSA-N 314.429 2.414 30 40 DEEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1ccoc1C 248044208 UQKXJXULJGEISK-IMJJTQAJSA-N 305.374 2.410 30 40 DEEB Cc1nn(C)c(C)c1C(=O)Nc1nc2c(cc1C#N)CCCC2 291700292 KJNJOZZVQCQGAO-UHFFFAOYSA-N 309.373 2.435 30 40 DEEB C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)C(O)=NC1=S 110541 WUKKBZDWYXZJSQ-JXMROGBWSA-N 318.354 2.054 30 40 DEEB C=CCn1c(SCCCCCC)nc2c1c(=O)[nH]c(=O)n2C 1776725 LLJMYCNNCRZGHJ-UHFFFAOYSA-N 322.434 2.282 30 40 DEEB C/C(=N\N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C(N)=O)C3)c1ccco1 101023496 XYWJZNUGCHYKBQ-HRSSFZQTSA-N 301.390 2.370 30 40 DEEB CCC[C@@H](C#N)NC(=O)c1cc(N2CCCC2=O)ccc1F 96423639 WTFNZKSXKLXWNH-NSHDSACASA-N 303.337 2.375 30 40 DEEB CC(C)n1cc(C#N)c(NC(=O)N2C[C@H]3CCCN3C[C@@H]2C)n1 93092475 TYFWFOQHCYAQQP-GXTWGEPZSA-N 316.409 2.036 30 40 DEEB CCOC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC 218453208 YJKQCXBGIAOENL-QLFBSQMISA-N 311.378 2.273 30 40 DEEB C=CCN1CCC(NC(=O)N[C@H](C)Cc2c(C)noc2C)CC1 96415560 YCJUQYDSDCAKCB-GFCCVEGCSA-N 320.437 2.172 30 40 DEEB CN(C)c1ncnc2c1CCN(Cc1cccc(C#N)c1)CC2 96255390 MUINOALOUBDJEN-UHFFFAOYSA-N 307.401 2.015 30 40 DEEB C=CCOc1cccc(NS(=O)(=O)N2C[C@H]3CC[C@H]2C3)c1 245610351 AYNJZYKGKRFILY-JSGCOSHPSA-N 308.403 2.392 30 40 DEEB COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]2C=O)cc1 242648385 QVQROCXJISPUNR-GVDBMIGSSA-N 316.378 2.450 30 40 DEEB COc1ccc(S[C@@H](C)C(=O)n2ncc(C#N)c2N)cc1 57556654 LQKPWZGRJNGGGN-VIFPVBQESA-N 302.359 2.167 30 40 DEEB C[C@H]1CCCc2sc(NC(=O)CN3CCOCC3)c(C#N)c21 19796999 FAQJPPJALATCPL-NSHDSACASA-N 319.430 2.330 30 40 DEEB COc1ccc([C@H]2[C@@H](CNc3nccnc3C#N)CCN2C)cc1 95397632 JONICFQYFHJMFP-PBHICJAKSA-N 323.400 2.462 30 40 DEEB COC(=O)c1ccccc1NCC(=O)Nc1ccccc1C#N 9221468 YOVROQNBLJEJQP-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB N#CCc1cccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1 97017926 HLNQHEPBRBNNGN-QGZVFWFLSA-N 320.348 2.404 30 40 DEEB N#CCN1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1 92936560 LSLMGOUPXMOUAK-UHFFFAOYSA-N 301.287 2.486 30 40 DEEB CCOC(=O)CSc1sc(C(=O)OCC)c(N)c1C#N 1570433 FSAZLDIEIKQKEG-UHFFFAOYSA-N 314.388 2.034 30 40 DEEB biogenic O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 222311054 ODCVGMSMXQKDGK-JZOORYFWSA-N 310.328 2.213 30 40 DEEB CCN1CCN(c2cc(CNc3ncccc3C#N)ccn2)CC1 64550381 ZCPYEWOAFBEHCA-UHFFFAOYSA-N 322.416 2.102 30 40 DEEB Cc1cnc(COC(=O)c2c[nH]c(C#N)c2)c(C)c1[N+](=O)[O-] 191354313 UTGHCVHVLITHCG-UHFFFAOYSA-N 300.274 2.163 30 40 DEEB C=CCN(CCO)C(=O)c1cc(C)n(-c2ccccc2Cl)n1 96494436 CUSMCORGUFPDJV-UHFFFAOYSA-N 319.792 2.455 30 40 DEEB C=CCN1CCOC[C@@]2(C1)CN(Cc1ccc(C)s1)CCO2 96229404 OZTLEZGEHIAXMZ-QGZVFWFLSA-N 322.474 2.146 30 40 DEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(CC1CCOCC1)C2 96039700 NALJNCIJHIWATH-MSOLQXFVSA-N 309.450 2.487 30 40 DEEB Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCC1CCN(CC#N)CC1 96449619 QXWFDBXOODDBPD-ZWKOTPCHSA-N 311.429 2.450 30 40 DEEB Oc1ccc(O)c(/C=N\CC/N=C\c2cc(O)ccc2O)c1 2526442 KQVXRKRRCLZZKX-XFQWXJFMSA-N 300.314 2.047 30 40 DEEB CCOc1ncccc1CNC(=O)NCC#Cc1ccccc1 32802815 MQWCXKJEJCDGEA-UHFFFAOYSA-N 309.369 2.331 30 40 DEEB COC1=CC[C@@]23C(=O)C=CC(=O)[C@]2(C1)C(=O)c1ccccc1C3=O 1755481 KVBXFYXRVAOCTA-RBUKOAKNSA-N 322.316 2.071 30 40 DEEB C[C@](C#N)(NC(=O)CNc1ccccc1-n1cccn1)C1CC1 55851032 XMGCGQXLLFLLGM-QGZVFWFLSA-N 309.373 2.093 30 40 DEEB COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1 4750977 KGYVKILQXKVWIJ-GZTJUZNOSA-N 314.393 2.063 30 40 DEEB COc1ccc([C@@H]2[C@@H](CNc3nccnc3C#N)CCN2C)cc1 108081281 JONICFQYFHJMFP-RHSMWYFYSA-N 323.400 2.462 30 40 DEEB CCCc1nn2c(N)c(C#N)nnc2c1-c1ccc(OC)cc1 20636135 XHDOICFXMYIWQQ-UHFFFAOYSA-N 308.345 2.206 30 40 DEEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)N=C1S 17166937 CVRRBRAONICUDP-FLIBITNWSA-N 304.371 2.359 30 40 DEEB Cc1c(C(=O)O[C@H](C)C#N)nnn1-c1cccc2cnccc12 69699442 VOZAFAYHNHGZEZ-SNVBAGLBSA-N 307.313 2.193 30 40 DEEB N#Cc1cccc(CN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 408617504 AOMNIAFGJPNFGH-JQVOGXOBSA-N 304.349 2.111 30 40 DEEB COc1cc2c(cc1/C=N/Nc1ccc([N+](=O)[O-])cn1)OCO2 409051059 HTDZAOCOANTJCH-OMCISZLKSA-N 316.273 2.173 30 40 DEEB CCN(C[C@H]1CCN(c2nccnc2C#N)C1)CC(F)(F)F 96449430 FZMZHPJLFJPFQS-LLVKDONJSA-N 313.327 2.059 30 40 DEEB Cc1oc(C)c(C(=O)N2CCN(c3ncccc3C#N)CC2)c1C 73089595 BPVXTFYGHSOJLD-UHFFFAOYSA-N 324.384 2.434 30 40 DEEB O=C1Oc2ccccc2C(=O)/C1=C\NC(=S)c1ccncc1 16958324 YYEXJAYSNXHULD-FMIVXFBMSA-N 310.334 2.033 30 40 DEEB N#Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1 4325531 GWQUPZFVPKFHGF-UHFFFAOYSA-N 314.366 2.361 30 40 DEEB CCC(=O)C1=C(N[C@H](C)C(=O)O)C[C@H](c2ccccc2)CC1=O 100951974 FDPQVGKSANZLHZ-YPMHNXCESA-N 315.369 2.429 30 40 DEEB C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)CCC)c1 23200006 BKYXNMXRJJMKSS-LBPRGKRZSA-N 310.419 2.069 30 40 DEEB CCOC(=O)Cn1c(-c2ccc(F)cc2)ccc(C#N)c1=O 3128226 OSTZKRBADSOPFO-UHFFFAOYSA-N 300.289 2.089 30 40 DEEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@H](C)SC)c1 48493430 BNVYMVNHVGBZNP-QMMMGPOBSA-N 319.404 2.101 30 40 DEEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1 13637588 JZCFUNASIUTFIP-MKMNVTDBSA-N 307.697 2.086 30 40 DEEB N#CCc1cccc(C(=O)NCc2nc(-c3ccccn3)no2)c1 71896546 TXNRHISSNQVGGW-UHFFFAOYSA-N 319.324 2.128 30 40 DEEB CC(=O)C(C(C)=O)[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 17206342 UDYLCMGYJJWLLL-UHFFFAOYSA-N 301.341 2.247 30 40 DEEB CN(C)CCOc1cccc(CNC(=O)C2(C#N)CCCC2)c1 69514161 LOGHFPJBGMVWIP-UHFFFAOYSA-N 315.417 2.327 30 40 DEEB Cc1nnc(COc2ccc(NC(=O)C(C)(C)C#N)cc2)o1 79310335 NFQBKHGCCAWULX-UHFFFAOYSA-N 300.318 2.445 30 40 DEEB Cc1ccnc(N2CC[C@@H](Oc3cccnc3N(C)C)C2)c1C#N 225575355 ATCWHTIAVGLQOQ-CQSZACIVSA-N 323.400 2.380 30 40 DEEB Cc1ccc(O[C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)nn1 225462279 QAODSEZFHRQHGF-INIZCTEOSA-N 322.368 2.340 30 40 DEEB O=C1NC2=C(/C(=N/O)CCC2)[C@H](c2cccc([N+](=O)[O-])c2)N1 5060146 APPPXEQBIYNNDJ-HNEYUBDGSA-N 302.290 2.217 30 40 DEEB N#Cc1ccc(CN2CCC(Cn3cnccc3=O)CC2)cc1 585637566 GBQUMKHVTVXEOW-UHFFFAOYSA-N 308.385 2.027 30 40 DEEB Cn1cc([N+](=O)[O-])cc1C(=O)OCc1cn2ccccc2c1C#N 32899102 USOUJTPJTCWNLK-UHFFFAOYSA-N 324.296 2.415 30 40 DEEB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C#N)C(=O)C2CC2)c1C 103264385 ZEDQQWGBZYPDPJ-LLVKDONJSA-N 302.330 2.110 30 40 DEEB CS[C@H](C)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 58209934 APRWFYVCXSDDJJ-SECBINFHSA-N 301.375 2.016 30 40 DEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C)C[C@@H](C)C1 9609155 CSGVYNQYHSCBSB-VXGBXAGGSA-N 315.417 2.301 30 40 DEEB N#Cc1ccc(C(=O)N(C[C@@H]2CCCO2)C[C@H]2CCCO2)cc1 58329969 QUUACARONJCEQV-CALCHBBNSA-N 314.385 2.358 30 40 DEEB N#Cc1cccc(NC(=O)COC(=O)c2cccnc2Cl)c1 3245877 FNTSBGDTHWJPCU-UHFFFAOYSA-N 315.716 2.402 30 40 DEEB CC(=O)Nc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1 3231975 RSSBVUOBTHEWPB-VCHYOVAHSA-N 306.325 2.420 30 40 DEEB N#CCCn1ncc2c(N3CCc4ccccc4C3)ncnc21 65549687 YZZIPUFOLZNFCT-UHFFFAOYSA-N 304.357 2.303 30 40 DEEB Cc1nn(CC(=O)c2cc(C)n(C3CC3)c2C)c(=O)c(C#N)c1C 7442372 OQXZXUQDSNDHQH-UHFFFAOYSA-N 324.384 2.368 30 40 DEEB N#Cc1c(F)cccc1Oc1ccc(C(=O)Nc2nnn[nH]2)cc1 71883650 UTZUMQFMCHDDQQ-UHFFFAOYSA-N 324.275 2.255 30 40 DEEB CCc1cccc(N/C(N)=N\C[C@H](C)N2CCN(CC)CC2)c1 69809612 HBOLBCRFNBHROZ-HNNXBMFYSA-N 317.481 2.002 30 40 DEEB N#Cc1cc(Cl)ccc1N1CC[C@@H](CN2CCOCC2)C1 78404376 AFRNMOCOPCBUFG-ZDUSSCGKSA-N 305.809 2.370 30 40 DEEB C=CC[C@@H](CC)NC(=O)NCC(=O)N1Cc2ccccc2C1 225585206 GROFLKLTKGCYCH-OAHLLOKOSA-N 301.390 2.183 30 40 DEEB C#CCOC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1 226278345 VTQMKLGOUJVJNI-UHFFFAOYSA-N 310.353 2.104 30 40 DEEB N#Cc1ccc(SCCCS(N)(=O)=O)cc1C(F)(F)F 96500995 YUIHAORWPBYORB-UHFFFAOYSA-N 324.349 2.348 30 40 DEEB CCOc1cc([N+](=O)[O-])c(/C=C2\C(=O)ON=C2C)cc1OC 96193682 UAMHNRUKLZFLJD-YHYXMXQVSA-N 306.274 2.318 30 40 DEEB CCC[C@@H](C)NC(=O)[C@H]1CCCN(c2ncccc2C#N)C1 50934028 FWJNBCCGOPGXKM-HIFRSBDPSA-N 300.406 2.474 30 40 DEEB CCc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1[N+](=O)[O-] 78971899 AEWKEYBTFXTEPU-CQSZACIVSA-N 305.359 2.286 30 40 DEEB CN(Cc1cccc(C#N)c1)C(=O)Cc1cn2ccccc2n1 25105665 VRCDEJOOTHGFSB-UHFFFAOYSA-N 304.353 2.407 30 40 DEEB C=C1C[C@@]2(OC)OCC[C@@H]3C(C)=CC[C@H](C1=O)[C@@]32C(=O)OC 6591452 MXJGVDMNDYEFSD-BQGCOEIASA-N 306.358 2.020 30 40 DEEB CCO[C@@H]1C[C@@H](O)C12CCN(c1ccc(Cl)c(C#N)n1)CC2 95400825 ZKBGFRMSGLWLBP-ZIAGYGMSSA-N 321.808 2.363 30 40 DEEB C/N=C1\S/C(=C\c2ccc(O[C@H](C)C(=O)O)cc2)C(=O)N1C 106101540 RIEKPQHOFQHKKI-VEUDQKTNSA-N 320.370 2.070 30 40 DEEB COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100228771 USFMJVZBSHMYGN-AFNPBZJVSA-N 322.364 2.082 30 40 DEEB N#CCn1c(C(F)(F)F)nc2c(cnn2-c2ccccc2)c1=O 3329660 BPEQURFXQQDMQK-UHFFFAOYSA-N 319.246 2.125 30 40 DEEB NC(=S)/C(=N\Nc1cccc(Cl)c1)C(=O)N1CCCC1 4477711 SGIXSZJRCMTDKT-GZTJUZNOSA-N 310.810 2.016 30 40 DEEB O/N=C\c1cn(C[C@H](O)CN2CCCCC2)c2ccccc12 5520995 RCHXEHJSGPDKPH-YQYFLZKSSA-N 301.390 2.296 30 40 DEEB Cc1cc(C)c(C)c(OCC(=O)O/N=C(\N)c2ccncc2)c1 8553178 VFFCMKCUQXFQLL-UHFFFAOYSA-N 313.357 2.249 30 40 DEEB COC(=O)[C@@H]1CCc2c(cnn2Cc2ccc(F)cc2C#N)C1 95458733 XJOAULLCBFAVTG-LLVKDONJSA-N 313.332 2.220 30 40 DEEB C=CCc1ccccc1OC[C@@H](O)CN1C[C@H](C)O[C@@H](C)C1 36023195 VHNWBUCAXBKHCL-ZOBUZTSGSA-N 305.418 2.264 30 40 DEEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1cccn1C)C2 96229891 OKAICCHDGDNZSY-SFHVURJKSA-N 315.417 2.198 30 40 DEEB O=C1CN(c2ccc(Cl)cc2)C(=O)CN1/N=C/c1ccco1 160312 VNRFWMBIHFDKLE-CAOOACKPSA-N 317.732 2.142 30 40 DEEB C=C(C)[C@@](O)(C(=O)O[C@H]1C2CCN(CC2)[C@H]1C)c1ccccc1 5752308 XNYLQHTXBORYNP-YJLNNSPDSA-N 315.413 2.476 30 40 DEEB N#Cc1ccc(N2C[C@H]3CN(c4ncccc4F)C[C@@H]3C2)nc1 2086964107 WPMVJNHJDGIWFV-KBPBESRZSA-N 309.348 2.060 30 40 DEEB Cc1ccc(/C=C/C(=O)N2CCN(c3cc(C#N)ccn3)CC2)o1 31078469 GWSSPPKHKJTTNA-SNAWJCMRSA-N 322.368 2.217 30 40 DEEB O=C1C(Cl)(Cl)[C@H]2C=C[C@]([C@H]3CO3)(O2)C1(Cl)Cl 4293596 IPAFNGHOHURQGY-WYDQCIBASA-N 303.956 2.010 30 40 DEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 4540457 GOHRVZCFRBQNJZ-OAHLLOKOSA-N 319.357 2.016 30 40 DEEB CNC(=O)c1ccc(CN(c2ccc(C#N)cn2)C2CC2)cc1 45026449 PZMCIPHPBZLEJM-UHFFFAOYSA-N 306.369 2.482 30 40 DEEB CCCCCS(=O)(=O)CC(=O)Nc1ccc(OCC#N)cc1 65565933 UYOJCBVOBDCRFE-UHFFFAOYSA-N 324.402 2.132 30 40 DEEB C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 8271571 BJYGBYRMJWGMBE-UHFFFAOYSA-N 311.385 2.429 30 40 DEEB c1ccc(CN/C(=N/C2CC2)NC[C@@H]2Cc3ccccc3O2)nc1 75127782 JTSQAQDHSDEWLK-KRWDZBQOSA-N 322.412 2.283 30 40 DEEB COc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)c(OC)c1 408802415 DWBOOIOPDLJFGM-GRSHGNNSSA-N 314.341 2.319 30 40 DEEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1OC 31342654 DFGMYCMHZDHNJU-PXNMLYILSA-N 302.290 2.453 30 40 DEEB C=CCn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870271 GTVFXWQEZOIYBE-UHFFFAOYSA-N 307.401 2.455 30 40 DEEB CC(C)(C#N)NS(=O)(=O)c1cc(F)ccc1OCC1CC1 195578568 NDVAUQQGPRVUEN-UHFFFAOYSA-N 312.366 2.195 30 40 DEEB C=C(C)Cn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3 40267909 BLSKPZAFUWNBOF-UHFFFAOYSA-N 305.403 2.468 30 40 DEEB CC(C)N1CC[C@H](N[C@@H](C)c2ccc(OCC#N)cc2)C1=O 95406474 AOGKSPGLWQIGSB-BBRMVZONSA-N 301.390 2.249 30 40 DEEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 69706541 CMXWGMBSIJYAPM-GRYCIOLGSA-N 321.174 2.007 30 40 DEEB Nc1ncnc(N/N=C/c2c(O)ccc3ccccc23)c1[N+](=O)[O-] 5446937 DONNLSITUBUQQE-FBCYGCLPSA-N 324.300 2.272 30 40 DEEB Cc1csc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)c1 225800863 QRTYIPJYJVTZGK-NSHDSACASA-N 314.370 2.012 30 40 DEEB N#Cc1cccc(C(=O)NCc2cccnc2-n2cccn2)c1 24791756 DHIIUNHRIRZZOH-UHFFFAOYSA-N 303.325 2.069 30 40 DEEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)n2ncnc2n1 36619461 CICJVVXQSHIQEK-UHFFFAOYSA-N 324.369 2.107 30 40 DEEB Cc1cc(Cl)cc(C(=O)OCCn2ncc(C#N)c2N)c1 97016247 PHBJZCBYUHGULI-UHFFFAOYSA-N 304.737 2.156 30 40 DEEB C[C@H](C#N)Sc1ccc(S(=O)(=O)N2CCCCC2)cn1 8392830 RGKAJXAQJGQCTK-LLVKDONJSA-N 311.432 2.260 30 40 DEEB C=CCNC(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1 71886629 LMFJYRYNSTWWDJ-UHFFFAOYSA-N 324.446 2.243 30 40 DEEB CC(C)=CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 69846913 RWPILFGRSSJRQH-CQSZACIVSA-N 315.398 2.364 30 40 DEEB C#CCOc1ccccc1CN[C@@H]1CCN(c2ccccn2)C1 95990169 TYGSPNWUHBELIU-QGZVFWFLSA-N 307.397 2.462 30 40 DEEB CC[C@H](NC(=O)[C@@H](C#N)C(=O)c1cnn(C)c1)c1ccccc1 195577089 POWYQOHPCHVKNC-GJZGRUSLSA-N 310.357 2.010 30 40 DEEB CC(C)(C)OC(=O)N1C[C@H]2CN(c3ncccc3C#N)C[C@@H]2C1 1982319576 YUZMWDZFIFRYFI-ZIAGYGMSSA-N 314.389 2.256 30 40 DEEB Cc1ccc([C@H](CNc2ncccc2C#N)N2CCOCC2)o1 40477329 HVOPZEUYMLJHQZ-HNNXBMFYSA-N 312.373 2.340 30 40 DEEB C[C@H](Oc1cccc(/C=C/C(=O)c2cnn(C)c2)c1)C(=O)O 65594293 KIEHLHDYBBHKHZ-MLRMMBSGSA-N 300.314 2.168 30 40 DEEB C#CCn1cc(/C=C2\SC(NC(C)=O)=NC2=O)c2ccccc21 408532903 WSOVVNTZMZTIHX-DHDCSXOGSA-N 323.377 2.381 30 40 DEEB Cc1cc(N/N=C/c2ccccc2F)nc(N2CCOCC2)n1 4811455 PRYWCIXBHSKJDM-WOJGMQOQSA-N 315.352 2.207 30 40 DEEB CCCN/C(=N/[C@H](C)[C@@H]1CCCO1)NCCCn1cc(C)cn1 72283472 WIKHOVQFYZMTCB-CVEARBPZSA-N 321.469 2.094 30 40 DEEB C#CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1 409136176 UALNFMVISAXYEJ-SDNWHVSQSA-N 317.366 2.381 30 40 DEEB CC(=O)Nc1ccc(C/C(N)=N/OC(=O)c2ccccc2)cc1 138065713 XUUOWEUZCOUNHG-UHFFFAOYSA-N 311.341 2.317 30 40 DEEB N#Cc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)n1 1776009696 NQWLAEAWERAYRP-UHFFFAOYSA-N 320.400 2.337 30 40 DEEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] 48566838 ICGOXXNPURFGSJ-MRVPVSSYSA-N 316.335 2.295 30 40 DEEB CC(=O)c1c(F)cccc1N(C)CCCc1n[nH]c(N)c1C#N 89265753 LZNHYGGQNXJRDA-UHFFFAOYSA-N 315.352 2.274 30 40 DEEB CC(C)(CO)COS(=O)(=O)c1ccc(Br)cc1 1765827 YEFHGPKUMXLKSU-UHFFFAOYSA-N 323.208 2.173 30 40 DEEB C[C@H](CC#N)N(C)S(=O)(=O)c1ccc(OCC(F)F)cc1 96009901 LFMDJLCQMVNDGG-SNVBAGLBSA-N 318.345 2.253 30 40 DEEB O=C1[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1cccc2ccccc12 102797066 SYFNHMPPJCTHLW-LORGMPLPSA-N 318.332 2.112 30 40 DEEB C[C@H](C(=O)N1CCCN(c2ccccc2C#N)CC1)n1cccn1 65487873 ZFWQRHUCGZQQMW-OAHLLOKOSA-N 323.400 2.055 30 40 DEEB Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1[N+](=O)[O-] 409383717 CEOJADXFCGTZKZ-VIZOYTHASA-N 304.331 2.330 30 40 DEEB C[C@@](O)(CNC(=O)NCc1cccc(C#N)c1)c1ccccc1 75612516 JJBRMTQAEGZEBQ-GOSISDBHSA-N 309.369 2.265 30 40 DEEB CCNc1ccc(C#N)cc1NS(=O)(=O)N1CCC[C@@H](C)C1 331258963 GRMRCMZUCSBRBJ-GFCCVEGCSA-N 322.434 2.379 30 40 DEEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1noc(C2CC2)n1 96417384 JHCFVVYGYBLDND-UHFFFAOYSA-N 306.329 2.434 30 40 DEEB CC(C)(C)c1cc(N2CCN(c3cccc(C#N)n3)CC2)ncn1 596198840 WZWRAACMJNOUGH-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB CC(C)(C)OC(=O)NC1CCN(c2ccc(C#N)cn2)CC1 52450377 FHVJGMSJNPXNSJ-UHFFFAOYSA-N 302.378 2.447 30 40 DEEB CCOC(=O)c1cccc(-c2ccc(/C=N/NC(N)=S)o2)c1 6844401 KAJDGQKMVAEMQX-RQZCQDPDSA-N 317.370 2.290 30 40 DEEB CC(C)=C[C@H]1[C@@H](/C(O)=N/S(=O)(=O)c2cnn(C)c2)C1(C)C 48648106 WDUOHRGZKCNKAV-RYUDHWBXSA-N 311.407 2.304 30 40 DEEB 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C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccc(Cl)c(Cl)c1 14143806 KKRZBORAJKQDLU-QMMMGPOBSA-N 324.171 2.334 30 40 DEEB N=C(N)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 408769510 NDRSVLQXMAASTK-DJKKODMXSA-N 316.748 2.376 30 40 DEEB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(C#N)ccn2)C1 40434858 AIYULLLBUNCRBW-CYBMUJFWSA-N 302.378 2.447 30 40 DEEB Cc1ccc(C#N)cc1NC(=O)Cc1n[nH]c(=O)c2ccccc12 63960883 QNVHEWWXJZULJM-UHFFFAOYSA-N 318.336 2.284 30 40 DEEB Cc1csc(=O)n1CCC(=O)[C@@H](C#N)c1ccc(F)cn1 96446488 MGXSCVLRQXZWLJ-NSHDSACASA-N 305.334 2.019 30 40 DEEB O=C(N=C1NCCCCCN1)c1ccc(Br)cc1 45439 ICTXBMZNZZEBSS-UHFFFAOYSA-N 310.195 2.308 30 40 DEEB CCCn1cc(CN2CCCN(c3ccc(C#N)cn3)CC2)cn1 105792758 NAHYUYIHUHMTPN-UHFFFAOYSA-N 324.432 2.272 30 40 DEEB C#Cc1cccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)c1 12520884 KPKOCIPRHOKMCR-UHFFFAOYSA-N 314.366 2.292 30 40 DEEB Cc1ccccc1C(=O)N[C@H](C(=O)N(C)C[C@@H](C)C#N)C(C)C 58018880 SPXZNEFNUCPRDD-BBRMVZONSA-N 315.417 2.368 30 40 DEEB C=CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC 2051221 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C=C(/C=C\C)Oc1cccc(/C=N\Nc2nnc(CC)n2N)c1 36629362 PSLANDAXKAOILK-FQHMKGEUSA-N 312.377 2.469 30 40 DEEB CN1CCN(c2cncc(C#N)n2)C[C@@H]1c1ccccc1Cl 575603895 RRCITUDNMDFIOD-OAHLLOKOSA-N 313.792 2.495 30 40 DEEB Cn1cc(C#N)cc1C(=O)N(Cc1ccccc1)[C@H](CO)C1CC1 89749960 WGIDZWALAMCWMG-GOSISDBHSA-N 323.396 2.310 30 40 DEEB C=CCN1CCOCC2(CCN(C(=O)C3CC(C)C3)CC2)C1 1565552881 ZWAQDFDUCSAZDG-UHFFFAOYSA-N 306.450 2.160 30 40 DEEB COc1ccc2nc(SCC(=O)N(C)CCC#N)[nH]c2c1 4252331 LYWGWGMIPGWICZ-UHFFFAOYSA-N 304.375 2.036 30 40 DEEB CCNC(=O)N[C@@H]1C=C[C@@H](c2c(C)nn(CCC#N)c2C)C1 8636081 APVBSGNNCXGQFM-ZIAGYGMSSA-N 301.394 2.145 30 40 DEEB biogenic,in-vitro O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(F)cc1 9189532 GJKXGAPWNFZIEX-UHFFFAOYSA-N 314.345 2.469 30 40 DEEB CCNC(=O)COc1ccc(/C=C/C(=O)c2cccnc2)cc1 65589722 HWRHTPJYGZWFRV-JXMROGBWSA-N 310.353 2.493 30 40 DEEB Cc1cnc(C(=O)NCCSCc2ccccc2C#N)cn1 14170576 LFDJXMGMVKHAKJ-UHFFFAOYSA-N 312.398 2.320 30 40 DEEB CN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO 6546299 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N#C[C@H](C(=O)Nc1ncccn1)C(=O)c1coc2ccccc12 101974715 YXJAKSANVSMDOJ-NSHDSACASA-N 306.281 2.184 30 40 DEEB COC(=O)COc1cccc(NC(=O)C2(C#N)CCCC2)c1 24951570 WQHWNRZCDGQQMS-UHFFFAOYSA-N 302.330 2.261 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1 8300005 SIOUNIXWCYKZAO-HRCADAONSA-N 300.402 2.078 30 40 DEEB biogenic,in-vitro N#Cc1cccc(C(=O)Nc2ccccc2SCC(N)=O)c1 6604765 LNCDTGYFOXSAAO-UHFFFAOYSA-N 311.366 2.388 30 40 DEEB NC(=S)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 4739647 ZVWAWSPWVCDCIL-OMCISZLKSA-N 323.761 2.465 30 40 DEEB C[C@H](C#N)CN(C)C(=O)CSCc1nc2ccccc2[nH]1 69569581 NSKSPOWTVHYXNE-LLVKDONJSA-N 302.403 2.414 30 40 DEEB CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 66088902 PIRDHMLZJKNXQF-OAHLLOKOSA-N 303.358 2.398 30 40 DEEB CC(=O)Nc1nc(C(=O)[C@@H](C#N)c2ccc(F)cn2)cs1 76094843 OXSMSHRIMXKBNP-VIFPVBQESA-N 304.306 2.126 30 40 DEEB CNC(=O)[C@H](C#N)Cc1cc2cc3c(cc2nc1Cl)OCO3 44901630 KAJLACXOSJQKSA-JTQLQIEISA-N 317.732 2.045 30 40 DEEB O=C(/N=C1\NCCS1)[C@H]1CCCN1c1nc2ccccc2o1 96122551 GPHJVPWMTKOINR-LLVKDONJSA-N 316.386 2.016 30 40 DEEB N#Cc1cccc(C(=O)NCc2cccnc2-n2ccnc2)c1 32778081 YAGJPPRFFAZVBD-UHFFFAOYSA-N 303.325 2.069 30 40 DEEB CN(CCC#N)C(=O)CNc1cc(F)cc(Br)c1 95410317 OFSVLKRPGYFQGB-UHFFFAOYSA-N 314.158 2.372 30 40 DEEB CCCCCCCCNC(=O)C(=O)NCCCOC(C)C 103757596 AYCOBSXMZOYAEH-UHFFFAOYSA-N 300.443 2.394 30 40 DEEB N#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1 3474559 IALSPLGQBNASON-UHFFFAOYSA-N 320.348 2.300 30 40 DEEB CCCCCOc1cccc(/C=N/Nc2nc(=O)[nH]nc2C)c1 4422778 DHQGAWWQRGNRLC-GZTJUZNOSA-N 315.377 2.488 30 40 DEEB O=S(=O)(N/N=C1/CCc2c(O)cccc21)c1ccccc1 98054203 NPQYVGOWGWYWPT-PEZBUJJGSA-N 302.355 2.021 30 40 DEEB C=C(C)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 28051494 FOBGVUUOJHCURL-UHFFFAOYSA-N 314.838 2.222 30 40 DEEB COc1ccc(/C=N\Nc2ccc(S(=O)(=O)O)cc2)cc1 31638532 QJFPXIKJFHTUHK-GDNBJRDFSA-N 306.343 2.388 30 40 DEEB Cc1ccc(S(=O)(=O)/N=C(\O)N(C)c2nccs2)cc1 74903520 FYQZJXQXHSHKOJ-UHFFFAOYSA-N 311.388 2.191 30 40 DEEB COc1ccccc1/C(N)=N/OCC(=O)N(C)C1CCCCC1 39992596 VRMHHWOITFDZBD-UHFFFAOYSA-N 319.405 2.123 30 40 DEEB CCc1noc(-c2ccc(CC/N=C(\N)N(C)C3CC3)cc2)n1 181475749 ZFJHJESEXVPVDY-UHFFFAOYSA-N 313.405 2.250 30 40 DEEB CN(c1ccc(C#N)nc1)C1CCN(CCc2ccccn2)CC1 195575141 MPYYORAXYYYQGJ-UHFFFAOYSA-N 321.428 2.492 30 40 DEEB CC(C)CNC(=O)c1cccc(Cn2cnc(C#N)c2C#N)c1 97379821 DYOVTBLHFKCNPP-UHFFFAOYSA-N 307.357 2.061 30 40 DEEB C[C@H](Oc1cccc(Cl)c1)C(=O)NC1(C#N)CCOCC1 96406420 GXZWFODPBMZIKZ-NSHDSACASA-N 308.765 2.296 30 40 DEEB N#Cc1ccc(NC(=O)N2CCN(Cc3cccnc3)CC2)cc1 32779427 GCIMOSQMVXXQTG-UHFFFAOYSA-N 321.384 2.303 30 40 DEEB C#CCN1CCCC[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 75137912 NTWSFAWVUQTUQA-BBRMVZONSA-N 310.401 2.228 30 40 DEEB N#CC1(NC(=O)Cc2cccc(C(F)(F)F)c2)CCOCC1 72286079 XDXWWNITUIZPLD-UHFFFAOYSA-N 312.291 2.437 30 40 DEEB C#CCOc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1 408769053 LHWSXKJDJJKYLF-UHFFFAOYSA-N 312.321 2.452 30 40 DEEB O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1 75164597 SMIVHKLQOCZGBR-UHFFFAOYSA-N 321.218 2.278 30 40 DEEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 225858485 BHXBWMITJHMIKN-CYBMUJFWSA-N 302.422 2.399 30 40 DEEB COc1cc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)ccc1F 194817832 SCGFTECRACPJDR-CQSZACIVSA-N 312.366 2.147 30 40 DEEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1c(Cl)cccc1Cl 17125003 UMPLBAUFDHFUNL-UZRSXYIYSA-N 308.124 2.013 30 40 DEEB CCCOc1ccc(-c2nc(C#N)c(N3CCNCC3)o2)cc1 40165749 SPZGLDRGHVRDBF-UHFFFAOYSA-N 312.373 2.412 30 40 DEEB CN(CC(=O)NCC[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(C#N)cn1 107342235 QAWUDWQDPFWOHB-BPUTZDHNSA-N 312.417 2.332 30 40 DEEB CC[C@@H]1CCc2sc(C(=O)OCC(=O)NCCC#N)cc2C1 9718235 SWCHTPQYUWWGGD-LLVKDONJSA-N 320.414 2.450 30 40 DEEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(N)=S)o1 408762377 KMBDJZKEGVMQMN-VIZOYTHASA-N 304.331 2.330 30 40 DEEB C=CCOc1ccc(CNCCCN2CCOCC2)cc1OC 5019146 LJWSSCIDQMATJM-UHFFFAOYSA-N 320.433 2.072 30 40 DEEB Cc1[nH]c(SCC(=O)NCCC#N)nc1Cc1ccccc1 5312393 DZSQVNNBLWDOIB-UHFFFAOYSA-N 314.414 2.431 30 40 DEEB C=CCNC(=O)C(=O)Nc1cccc(C(=O)c2ccccc2)c1 65603791 RUPVESHRVARBNG-UHFFFAOYSA-N 308.337 2.158 30 40 DEEB CCNC(=S)N/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 409371030 CRNAAXVWRRUXRX-MHWRWJLKSA-N 317.374 2.203 30 40 DEEB N#CCNC(=O)CN(c1ccccc1)C1Cc2ccccc2C1 81639764 WPDHXICJQCTDST-UHFFFAOYSA-N 305.381 2.300 30 40 DEEB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc(C#N)nc2)C1 176836617 PIDBPZMILFATCA-CYBMUJFWSA-N 302.378 2.447 30 40 DEEB CS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(Br)cc1 218190760 HWTSBABURSBTHM-OUAUKWLOSA-N 300.177 2.099 30 40 DEEB CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 218190631 HWTSBABURSBTHM-GARJFASQSA-N 300.177 2.099 30 40 DEEB O=C(NCC#CCN1CCCC1)NCc1ccc(Cl)cc1 75164679 LVQDTSMDDNLOQA-UHFFFAOYSA-N 305.809 2.238 30 40 DEEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C/C(=O)NO)o1 226290472 KBGUBTCNONSWGS-QPJJXVBHSA-N 304.258 2.382 30 40 DEEB COCCCNC(=O)[C@H](C#N)C(=O)c1ccc2ccccc2c1 103502863 BFLSLARAFAXTQK-MRXNPFEDSA-N 310.353 2.315 30 40 DEEB O=C1[C@H](/C=N/OCc2ccc(F)cc2)CCN1c1ncccn1 5380377 HHTMPNJOMVCUJI-NPNVKNKFSA-N 314.320 2.171 30 40 DEEB N#Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 289246 DLPVEABMNTZURH-UHFFFAOYSA-N 303.299 2.267 30 40 DEEB Cc1cccc(OCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1 104055861 DDYSOIWLAPYORE-CQSZACIVSA-N 309.325 2.116 30 40 DEEB Cc1cnn([C@H](C)[C@H](C)NCC(=O)Nc2sccc2C#N)c1 75133967 RWQAQIHMAQCYFE-NWDGAFQWSA-N 317.418 2.303 30 40 DEEB CCOC(=O)c1csc([C@H](C#N)C(=O)c2cccnc2)n1 75572799 CGRDOHVFUWCCAB-SNVBAGLBSA-N 301.327 2.205 30 40 DEEB CCOc1ccc(S(=O)(=O)/N=C(\O)C[C@@H]2CCCO2)cc1 48452728 COYHXUCMCSEBJW-LBPRGKRZSA-N 313.375 2.300 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)c(C)c1 32575618 DTAKHRVDFHRPGT-SXGWCWSVSA-N 320.370 2.027 30 40 DEEB O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2 75164791 URQXIIHSGKEZON-UHFFFAOYSA-N 315.373 2.026 30 40 DEEB C=CCn1c(C)nnc1SCC(=O)c1ccc(O)c(O)c1 40456949 LQUDKWLGURQYOB-UHFFFAOYSA-N 305.359 2.159 30 40 DEEB CCc1nnc(Sc2nnnn2C(C)C)c(C#N)c1CC 96466412 WVVDMMYSNIBDDR-UHFFFAOYSA-N 303.395 2.192 30 40 DEEB N#Cc1ccc(NCCNC(=O)c2ccc(Cl)cc2)cn1 91425853 JDTBSDSBZLYCKD-UHFFFAOYSA-N 300.749 2.449 30 40 DEEB Cc1c2c([nH]c3ccccc32)c2c([n+]1N)CC(C)(C)C/C2=N\N 13511829 SLEOZRWCPAUYMB-LPYMAVHISA-O 308.409 2.266 30 40 DEEB Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1 6661490 OOOLPNHDHGDYPS-GDNBJRDFSA-N 319.342 2.216 30 40 DEEB CC(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 21799510 GEAJOXUOOWNSHX-BQYQJAHWSA-N 322.368 2.385 30 40 DEEB CCOC(=O)Cc1csc(NC(=O)N(C)[C@@H](C)CC#N)n1 79021039 QNFHTOFDXKIOMN-VIFPVBQESA-N 310.379 2.015 30 40 DEEB N#CCCOC(=O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1795138 LFCAQYRTLQHGJX-UHFFFAOYSA-N 311.275 2.052 30 40 DEEB C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(C#N)cc2)C1 3316347 PGGJOGIJTQVPBL-CHWSQXEVSA-N 300.358 2.220 30 40 DEEB O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)o1 6192105 OSYIJKITDNGMTB-VGOFMYFVSA-N 316.302 2.012 30 40 DEEB N#Cc1ncn(CC(=O)Nc2ccccc2-c2ccccc2)n1 14143214 XHJXZWCGLGWOIR-UHFFFAOYSA-N 303.325 2.455 30 40 DEEB C#CCNC(=O)CC(=O)Nc1ccc(Cl)c(OC(F)F)c1 97079994 YVRDLSCAUFCJLM-UHFFFAOYSA-N 316.691 2.019 30 40 DEEB O=C(Nc1cccc(C#Cc2ccccn2)c1)N1CC[C@@H](O)C1 97085212 XJKKCVIUFHIJBS-QGZVFWFLSA-N 307.353 2.080 30 40 DEEB CCn1cc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)cn1 97048798 TVYOXKBBFYDVTJ-UHFFFAOYSA-N 310.766 2.229 30 40 DEEB CCc1cc(NCC(=O)NC)n2c(nc3ccccc32)c1C#N 8338321 CLDLMIWQLCYSBM-UHFFFAOYSA-N 307.357 2.079 30 40 DEEB C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)CCS1(=O)=O 97378406 WFNYBEJXSHYVIQ-SECBINFHSA-N 318.320 2.200 30 40 DEEB C=CCOC[C@@H]1CN(C(=O)NC2CCCC2)Cc2nccn2C1 96187865 WTEUNDLIEXCLSR-AWEZNQCLSA-N 318.421 2.170 30 40 DEEB N#C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1)[C@@H]1CCOC1 78796729 ICOROMMBODIWPB-BEAPCOKYSA-N 304.777 2.488 30 40 DEEB C[C@H]1CN(CCCCNC(=O)C#Cc2ccccc2)C[C@@H](C)O1 85455752 RORMFZFDSSXPDW-CALCHBBNSA-N 314.429 2.044 30 40 DEEB N#Cc1ccc(NC(=O)N2CCCC[C@H]2C2OCCO2)cc1 69207167 SHFZPDPIKSWUOT-AWEZNQCLSA-N 301.346 2.318 30 40 DEEB COc1ccc2[nH]cc(CC/N=C3/SCC(=O)N3C)c2c1 17950161 GKGWMONFLUKVNB-FOCLMDBBSA-N 303.387 2.280 30 40 DEEB COCCN(CCC#N)S(=O)(=O)c1cccc(Cl)c1C 69842070 POOZDTGMSDQKAN-UHFFFAOYSA-N 316.810 2.199 30 40 DEEB CCCNC(=O)CCCC(=O)N[C@H](C#N)c1ccccc1C 72281105 YFMQNVXMXXRWDP-OAHLLOKOSA-N 301.390 2.372 30 40 DEEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccco1)C2 96050018 WELBPDCOHVZFIV-QGZVFWFLSA-N 302.374 2.453 30 40 DEEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccoc1)C2 96039618 UJDHKZSPFQZNMU-RDJZCZTQSA-N 305.374 2.494 30 40 DEEB Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])s2)c(=O)c1C#N 75966 XZDFMZCSEWFXSF-VIZOYTHASA-N 302.315 2.189 30 40 DEEB CCCc1noc(CCC(=O)N(C)Cc2cccc(C#N)c2)n1 25105746 ICKNPFJWVHWFDB-UHFFFAOYSA-N 312.373 2.485 30 40 DEEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccco1 10326920 CUNJLVXUHFGSEE-UHFFFAOYSA-N 303.705 2.060 30 40 DEEB CNC(=O)[C@@H](C#N)C(=O)CCCC(=O)c1ccc(Cl)cc1 102750753 VSPGTLKIFFLEQG-LBPRGKRZSA-N 306.749 2.148 30 40 DEEB N#Cc1nc(C2CC2)oc1N1CCN(Cc2cccnc2)CC1 29229291 HHICXWDKEYNKRT-UHFFFAOYSA-N 309.373 2.141 30 40 DEEB Cc1ccccc1-c1nnn(CC(=O)Nc2ccc(C#N)cc2)n1 5262233 NWBOAHAGJJQTDR-UHFFFAOYSA-N 318.340 2.159 30 40 DEEB N#Cc1ncn(CC(=O)NC2c3ccccc3-c3ccccc32)n1 14144445 RWDLHBMWJKNZPS-UHFFFAOYSA-N 315.336 2.036 30 40 DEEB C[C@H]1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C[C@H](C)O1 25499530 AIJHGNKEVVLCRP-QWRGUYRKSA-N 307.781 2.259 30 40 DEEB N#CCCN(Cc1ccc(C(N)=O)cc1[N+](=O)[O-])CC1CCC1 72308442 YGESGIBIWJZJSS-UHFFFAOYSA-N 316.361 2.209 30 40 DEEB C[C@H](CCOc1ccccc1)C(=O)Nc1nc(C#N)c(C#N)[nH]1 72700689 LZBMDYXUQRAWPB-LLVKDONJSA-N 309.329 2.197 30 40 DEEB C=CC1CCN(C(=O)NCCCCN2CCN(CC)CC2)CC1 89977323 WYVAJTJNBHRJLC-UHFFFAOYSA-N 322.497 2.012 30 40 DEEB N#CCc1ccc(CNC(=O)N[C@H](CO)c2ccsc2)cc1 572359609 QCQAYUYREGFRRU-OAHLLOKOSA-N 315.398 2.347 30 40 DEEB C=CCn1c(N)nnc1SCc1ncc(C)c(OC)c1C 96411903 NGQXHWYPSUYJRV-UHFFFAOYSA-N 305.407 2.359 30 40 DEEB N#Cc1ccc(CC(=O)N2CCCC[C@@H]2Cn2cccn2)cc1 69973279 KQQVBYSCAQBUET-QGZVFWFLSA-N 308.385 2.379 30 40 DEEB O=C(/N=C/c1ccco1)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 17109489 KOCNPJQIZQVMEN-VIZOYTHASA-N 321.676 2.425 30 40 DEEB CC(C)(C)c1ccc(N2CCN(c3cc(C#N)ccn3)CC2)nn1 1775974208 YFLSTZKTGIWDGJ-UHFFFAOYSA-N 322.416 2.367 30 40 DEEB COCc1nn2c(=N)c(C#N)c[nH]c2c1-c1cccc(Cl)c1 102749491 FGTONAJWHDOTGP-UHFFFAOYSA-N 313.748 2.480 30 40 DEEB C[C@@H]1C[C@H]1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 29048313 ZRUPTESCJIVFII-WQVCFCJDSA-N 301.365 2.191 30 40 DEEB OCCN(CC#CC=C(c1ccccc1)c1ccccc1)CCO 5772564 YSCALHZQKHCUCL-UHFFFAOYSA-N 321.420 2.408 30 40 DEEB C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc3ccccc3c2)S1 7883191 MFDLKOFPBLTLQT-CYBMUJFWSA-N 313.382 2.386 30 40 DEEB CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(N(C)C)cc1 76240288 VPCAVDXWZIOQIW-OAHLLOKOSA-N 303.431 2.477 30 40 DEEB C=CCNC(=S)NC[C@@H](O)COc1ccc(Cl)c(C)c1 36640185 OSMJKUCOGWXZOV-LLVKDONJSA-N 314.838 2.038 30 40 DEEB CCOC(=O)[C@@H]1CCCN(/C=C2\Oc3cc(O)ccc3C2=O)C1 12442528 FNYNLGHFMMQRHL-MKVLZVNKSA-N 317.341 2.084 30 40 DEEB COc1cc(/C=N/N=C(/N)S)cc(Br)c1OC 6089372 CMWKKKFGGAVTLB-WLRTZDKTSA-N 318.196 2.045 30 40 DEEB CCCC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)C(C)(C)C/C1=N/OCC 100743225 WULKMVHJDWOWAT-GBJXNIFPSA-N 311.378 2.153 30 40 DEEB biogenic C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2OC)n1 5025613 PYLUOPUVSPZRAE-UHFFFAOYSA-N 316.321 2.317 30 40 DEEB C=C(C)COc1cccc(NC(=O)N[C@H]2CCCCNC2=O)c1 67320653 QNFVCUIYODYMJM-HNNXBMFYSA-N 317.389 2.432 30 40 DEEB C[C@H]1CN(C)c2ccccc2CN1C(=O)c1cc(C#N)cn1C 81612224 VDGFEDXONWUBAS-ZDUSSCGKSA-N 308.385 2.377 30 40 DEEB CCC[C@@H]1CCN(/C(=N/C)NCc2cccc(C(=O)NC)c2)C1 97011751 NCYCHTLKFXMJOC-CQSZACIVSA-N 316.449 2.244 30 40 DEEB CC(=O)N(Cc1ncc(C(C)C)o1)[C@@H]1CCN(CCC#N)C1 84630721 DPTFFNOCNKGZRK-CQSZACIVSA-N 304.394 2.134 30 40 DEEB C=C(C)CN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1 95458727 OCZGDWDPDVZQJR-UHFFFAOYSA-N 302.359 2.053 30 40 DEEB N#CCNC(=O)CNc1ccc(Cl)c(Br)c1 84726884 XMKYCPXGQGXJGI-UHFFFAOYSA-N 302.559 2.154 30 40 DEEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2 5137921 ALNKTVLUDWIWIH-HLQCWHFUSA-N 312.413 2.313 30 40 DEEB biogenic CC#C[C@](O)(C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)C1CCCC1 5601249 HGUNQPJVAVUBKB-IXEWLPCDSA-N 305.418 2.099 30 40 DEEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1ccc(Cl)cc1Cl 17125020 QPCOUOUYJBAYJY-SLHIUPAKSA-N 308.124 2.013 30 40 DEEB C=CCNC(=O)Cc1csc(NC(=O)NC2CCCCC2)n1 9785113 OJXUXDBTQLRSAS-UHFFFAOYSA-N 322.434 2.442 30 40 DEEB C[C@](O)(C#Cc1ccccc1)CN[C@@H](Cc1ccccc1)C(=O)O 3168874 ORCBEVYWESFWGQ-ICSRJNTNSA-N 323.392 2.075 30 40 DEEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1 9368646 YSSWEKUGVOVXBZ-STQMWFEESA-N 319.430 2.346 30 40 DEEB N#Cc1ccnc(N2CCN(c3ccc(C#N)cc3F)CC2)c1 65593140 DSVTUTVRNNQUSK-UHFFFAOYSA-N 307.332 2.291 30 40 DEEB Cc1cnn(C[C@H]2CCCN2C(=O)c2sccc2C#N)c1 70013556 XWHYHCOOTUINOE-CYBMUJFWSA-N 300.387 2.430 30 40 DEEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)C1CCOCC1)C2 96056944 NNZXCWRZSBMUKM-FUHWJXTLSA-N 323.433 2.013 30 40 DEEB CC(=O)/C=C(\C)NCCNc1c(F)c(F)c(CO)c(F)c1F 17528837 XUHZDPHCVLLHSN-FNORWQNLSA-N 320.286 2.230 30 40 DEEB COc1ccc(N2CC(=O)C(c3nc(C)cs3)=C2N)cc1 3178349 YLUPIPRZPSXTDR-UHFFFAOYSA-N 301.371 2.177 30 40 DEEB Cc1cc(C)c2ncc(C#N)c(NCCN3C(=O)CCC3=O)c2c1 78259485 FKOXRYDHUHBDJP-UHFFFAOYSA-N 322.368 2.284 30 40 DEEB Cc1c(Br)cccc1C(=O)N1CCOC[C@@H]1C#N 78997484 RKULEVYLJOPFGM-JTQLQIEISA-N 309.163 2.122 30 40 DEEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(C)c([N+](=O)[O-])c1 7891629 GFBGRLRUAAEOJM-LICLKQGHSA-N 301.306 2.131 30 40 DEEB N#CCCN(C(=O)CSc1nnc(N)s1)c1ccccc1 3221404 OSRSMOIYXSWFOE-UHFFFAOYSA-N 319.415 2.159 30 40 DEEB N#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1cccc(Br)c1 60336148 WPVMRIJTIGQEAT-QWHCGFSZSA-N 318.174 2.428 30 40 DEEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1O 3071795 NRZRBZITEKVYPC-MHWRWJLKSA-N 320.370 2.022 30 40 DEEB C=CCNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 6623183 JNJYURBYPFYXKS-UHFFFAOYSA-N 316.382 2.403 30 40 DEEB COc1ccc([C@H](C#N)NC(=O)C#Cc2ccccc2)c(OC)c1 81685250 UGDJBPDBBDUDFV-KRWDZBQOSA-N 320.348 2.436 30 40 DEEB C=CCN(CC(=O)O)S(=O)(=O)c1cccc(Cl)c1Cl 92464041 GJEWFHSOTXIUQR-UHFFFAOYSA-N 324.185 2.255 30 40 DEEB COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C1CC1)N1CCCC1 97376427 NQILNFRBLHGBNC-NVXWUHKLSA-N 313.401 2.250 30 40 DEEB N#Cc1cnn(CCOC(=O)c2cc3c(s2)CCCC3)c1N 95394371 UVEMJLUTXMBUJY-UHFFFAOYSA-N 316.386 2.134 30 40 DEEB N#CC1(NC(=O)CSc2nnc(NC3CC3)s2)CCCC1 7577644 AASVGZIPCBJBIP-UHFFFAOYSA-N 323.447 2.157 30 40 DEEB N#Cc1ccc(CN2CCN(C(=O)N[C@H]3CC=CCC3)CC2)cc1 77641935 DCTAZRMBXCKYAH-SFHVURJKSA-N 324.428 2.494 30 40 DEEB CCO[C@@H]1CSC2(C1)CN(C(=O)c1cccc(C#N)c1)C2 575404186 QOKKNBWAXHMSMG-AWEZNQCLSA-N 302.399 2.295 30 40 DEEB C/C(C[n+]1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5734375 TYYOACYPDNQURX-RVDMUPIBSA-N 316.297 2.279 30 40 DEEB Cc1ccc(Br)cc1S(=O)(=O)N(C)CCC#N 8774700 YYLDMAPMUXYNCS-UHFFFAOYSA-N 317.208 2.292 30 40 DEEB N#Cc1cccc(C(=O)NCc2cncc(N3CCCC3=O)c2)c1 585150191 DJLOQLUEAIDODX-UHFFFAOYSA-N 320.352 2.010 30 40 DEEB CN/C(C)=C(\C(=O)OC)C(=O)c1cc(Cl)nc(Cl)c1 100021695 AJWPKTOIGOKRIA-POHAHGRESA-N 303.145 2.238 30 40 DEEB Cc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 20813384 JSLOQMPWYOQORX-UHFFFAOYSA-N 323.381 2.446 30 40 DEEB O=C(NO)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12583823 RAMNDXVKNJOHSS-UHFFFAOYSA-N 323.702 2.476 30 40 DEEB Cc1nc(C)n(C[C@H]2CCCN(C[C@@H](C#N)CCC#N)C2)n1 106785696 VYZJWRTXAXXBOV-CVEARBPZSA-N 300.410 2.051 30 40 DEEB C=CCN1C(=O)/C(=C/c2ccc(CC)cc2)C(=O)NC1=S 2904129 OMNYJRIXNIQMQW-JLHYYAGUSA-N 300.383 2.062 30 40 DEEB CC/N=C1\S[C@H](C(=O)Nc2ccc(F)cc2)CC(=O)N1CC 13689200 LUOBTWRPMYCHBS-JTFSYWPOSA-N 323.393 2.494 30 40 DEEB COc1cc(/C=N/Nc2oc(C)nc2C#N)cc(OC)c1OC 6452320 PNZRSHMLQDRUKN-CAOOACKPSA-N 316.317 2.327 30 40 DEEB C[C@H](c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cn2)CC1 71821764 VGVNLYZTURUDDK-GFCCVEGCSA-N 324.388 2.097 30 40 DEEB Cc1cnn(C[C@@H](C)NCCC(=O)Nc2sccc2C#N)c1 69571037 DIONXMIYQFKIKY-GFCCVEGCSA-N 317.418 2.132 30 40 DEEB COc1ccc(C(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 18240382 MOQAPLCFVZHYGW-UHFFFAOYSA-N 324.365 2.391 30 40 DEEB COC(=O)[C@@H](NC[C@@H]1Cc2ccccc2O1)c1cccc(C#N)c1 83030132 IPWCLJXYCTUCPE-WMZOPIPTSA-N 322.364 2.366 30 40 DEEB C=CCNC(=O)COc1nn(C)c2ccc(Br)cc12 227153995 UPFYLBFITRIYGN-UHFFFAOYSA-N 324.178 2.017 30 40 DEEB CC(=O)n1nc(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21 206177832 DHYSFIBCSKKIMB-UHFFFAOYSA-N 300.167 2.304 30 40 DEEB CN1C(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2C1=O 24020661 KQWXGPNBIIRVTR-UHFFFAOYSA-N 305.293 2.036 30 40 DEEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@H](C)O1 40528000 ATOJYPXZQSWPJK-UWVGGRQHSA-N 314.794 2.010 30 40 DEEB CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O 67240 HEYCFWUXXQESRI-CQSZACIVSA-N 301.302 2.298 30 40 DEEB COCCOCC(=O)N[C@H](C#N)c1cccc(Cl)c1Cl 79049670 AABZTSAQWRTGEZ-LLVKDONJSA-N 317.172 2.337 30 40 DEEB COc1ccc(-c2noc(=O)n2Cc2ccc(C#N)cc2)cc1 4966385 XWNRREYLEMEAJE-UHFFFAOYSA-N 307.309 2.432 30 40 DEEB CC1=NNC(=O)[C@@H]1[C@H](c1c(F)cccc1Cl)C(C#N)C#N 103769557 KEJQJTGDWZPGHG-NWDGAFQWSA-N 304.712 2.348 30 40 DEEB Cc1cccc(C(=O)C2=C3SCCN3C(=O)[C@H]2CC(=O)O)c1 103594574 UUHCBXUGZNHYQW-NSHDSACASA-N 317.366 2.069 30 40 DEEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)C[C@@H](C)C2)n1 4306035 GCPIFLXZXHQPIE-NXEZZACHSA-N 306.370 2.047 30 40 DEEB COc1cc([C@H](C#N)NC(=O)[C@@H]2C[C@H]2C)cc(OC)c1OC 67701387 WIDSDGFNWIJTDF-JLLWLGSASA-N 304.346 2.049 30 40 DEEB CC(C)CCC[C@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 7695706 HLNORSOZKRFQSE-NSHDSACASA-N 321.450 2.354 30 40 DEEB C#Cc1cccc(CNC(=O)c2cnn3c(C)cc(C)nc23)c1 1557022247 FISHMJPYCSGDEO-UHFFFAOYSA-N 304.353 2.257 30 40 DEEB C=CCNC(=O)Cn1ccc(=O)c2cc(Br)ccc21 225726138 NWSHHCCJCRLNSJ-UHFFFAOYSA-N 321.174 2.066 30 40 DEEB CC(C)(CC(=O)c1ccccc1)CC(=O)N1CC(O)(CC#N)C1 252487999 IGSHGIOXKAXHEA-UHFFFAOYSA-N 314.385 2.163 30 40 DEEB O=[N+]([O-])c1ccc(/C=C\C(CCN2CCOCC2)=N\O)cc1 5766220 NIKBMIRIFUMZFU-CORCZCPVSA-N 305.334 2.161 30 40 DEEB CCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O 59677021 NESZGCKKDZYTGF-UHFFFAOYSA-N 306.410 2.184 30 40 DEEB C=CCN(CC=C)C[C@H](O)COCc1ccc(OC)c(OC)c1 40459240 DRLWEPXTURVZHR-INIZCTEOSA-N 321.417 2.255 30 40 DEEB C=CCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1 2731251 BEUURHYNHWWPIB-UHFFFAOYSA-N 315.398 2.126 30 40 DEEB Cc1nn(C)cc1C(=O)/C=C/c1ccc(N2CCOCC2)cc1 54806543 BKDSUWFLJQYZOC-VMPITWQZSA-N 311.385 2.461 30 40 DEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(O)c(Cl)c1 409403527 IIOQHMZTJOPVTQ-TXFQPVFDSA-N 316.744 2.187 30 40 DEEB COc1cc(C#N)ccc1OC[C@H](O)COc1ccc(C#N)cc1 8708205 CKEULJDUUWYXEZ-OAHLLOKOSA-N 324.336 2.257 30 40 DEEB N#C[C@]1(CO)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218032761 UCXCVOVWRAUQCM-IKGGRYGDSA-N 313.378 2.129 30 40 DEEB CSCC[C@@H](C)N(C)S(=O)(=O)Cc1cccc(C#N)c1 76314034 SNODJKGCSARNGA-GFCCVEGCSA-N 312.460 2.461 30 40 DEEB Cc1csc([C@H]2CN(C(O)=Nc3ccnc(C)n3)CCO2)n1 328738306 KSFAWFIPYHQCAV-LLVKDONJSA-N 319.390 2.169 30 40 DEEB C[C@H](/N=C(/O)N1CCC(c2ncc[nH]2)CC1)[C@@H]1CCCCO1 329475018 NPYAOPNHKFEYCM-JSGCOSHPSA-N 306.410 2.461 30 40 DEEB N#CCN1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1 96451326 AEORXZLQTNYLGT-UHFFFAOYSA-N 311.341 2.353 30 40 DEEB CCc1ccc(C(=O)N[C@]2(C#N)CCSC2)cc1[N+](=O)[O-] 78971893 AEWKEYBTFXTEPU-AWEZNQCLSA-N 305.359 2.286 30 40 DEEB C[S@@](=O)C[C@@H](NC(=O)c1sccc1C#N)c1ccccc1 78972201 DKFIWYHPGHXOJD-ASSNKEHSSA-N 318.423 2.469 30 40 DEEB O=[N+]([O-])C1=C/C(=N\Br)C=C/C1=N\Br 17130219 XYDHHSBULUTVBH-DHPVUTNOSA-N 308.917 2.219 30 40 DEEB COc1ccc([C@@H]2NC(=O)C(=O)/C2=C(/O)c2ccccc2)cc1 104090322 IIFQICUDILEPKF-IDTYTIONSA-N 309.321 2.405 30 40 DEEB N#Cc1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1 6505619 JUZLDSKVTHJHCH-UHFFFAOYSA-N 313.338 2.382 30 40 DEEB COc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 100228769 USFMJVZBSHMYGN-URCOSBABSA-N 322.364 2.082 30 40 DEEB C#Cc1cccc(NS(=O)(=O)c2c(C)nn(C)c2Cl)c1 47328698 FMIVOGFXIDXNEJ-UHFFFAOYSA-N 309.778 2.164 30 40 DEEB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(CC#N)cc1)CS2 14245618 TXPPJVBKMSPXIT-CZUORRHYSA-N 315.398 2.145 30 40 DEEB Cc1cnc(NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)s1 66240881 DHMHBTOMQUHSGX-UHFFFAOYSA-N 324.369 2.343 30 40 DEEB COc1ccc(CCN2CCN(c3ncccc3C#N)CC2)cc1 71873518 WTOMILUGFMSLKM-UHFFFAOYSA-N 322.412 2.327 30 40 DEEB COc1cc(OC)cc([C@H]2CCN(c3nccnc3C#N)C2)c1 81029387 VXQHXRCPYRDRRD-LBPRGKRZSA-N 310.357 2.359 30 40 DEEB N#Cc1c[nH]c(C(=O)NC[C@H](c2cccc(O)c2)N2CCCC2)c1 95406946 NSSYDJFIOOIKLH-QGZVFWFLSA-N 324.384 2.159 30 40 DEEB C=CCCO[C@H](C)C(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 69328383 SHLUSHPGOPUIIK-ZIAGYGMSSA-N 314.389 2.426 30 40 DEEB CCOc1cc(/C=N/n2c(S)nnc2C(F)F)ccc1O 8477850 YXOYIXDOFMKHPR-GIDUJCDVSA-N 314.317 2.491 30 40 DEEB CCN1CCc2ncnc(N(C)Cc3ccc(C#N)cc3)c2C1 65492425 MUJCPNUFDSWDLU-UHFFFAOYSA-N 307.401 2.363 30 40 DEEB N#Cc1ncn(Cc2cccc(C(=O)N3CCCCC3)c2)c1C#N 97050369 PRCZUBHWIBIQEZ-UHFFFAOYSA-N 319.368 2.301 30 40 DEEB CCN1CCN(C[C@H](C)CNc2ccc(C#N)cc2F)CC1 189445785 BTULBGTYXWWIRO-CQSZACIVSA-N 304.413 2.383 30 40 DEEB CO[C@H]1C[C@@H](CN(C)c2cc(C#N)c3ccccc3n2)N(C)C1 575940236 MXRIESCYSRJNKW-GJZGRUSLSA-N 310.401 2.262 30 40 DEEB N#CCCNC(=O)CN(Cc1c(F)cccc1Cl)C1CC1 27371128 QDAHPSSSWZBESF-UHFFFAOYSA-N 309.772 2.473 30 40 DEEB CCN(CCC#N)Cn1nnn(-c2ccc(C)cc2)c1=S 58283509 AKPLRRUHLIVCGI-UHFFFAOYSA-N 302.407 2.300 30 40 DEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1cccnc1OC)CCO2 107720724 BTYHSKHKCKNXAH-BZUAXINKSA-N 304.390 2.025 30 40 DEEB CCOC(=O)N1CCN(/C=C/C(=O)c2ccc(C)cc2)CC1 2790017 QIFYWSQNBKIGCL-CMDGGOBGSA-N 302.374 2.466 30 40 DEEB C#CCNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1 48326304 XIBGFZCAFCQPOR-UHFFFAOYSA-N 319.426 2.139 30 40 DEEB C#CCOc1ccc(/C=C2/NC(=O)N(CC)C2=O)cc1OCC 4658949 LBTFGVPQKPAJAF-JLHYYAGUSA-N 314.341 2.010 30 40 DEEB CCCCCCCNC(=O)C(=O)NCc1ccc(OC)cc1 408706621 AWIDQYUSADVIMU-UHFFFAOYSA-N 306.406 2.398 30 40 DEEB COC(=O)c1ccc(C(F)(F)F)nc1N(C)C[C@@H](C)C#N 521394465 LKUYFCOBZQCLKK-QMMMGPOBSA-N 301.268 2.483 30 40 DEEB N#Cc1cccc(CS(=O)(=O)c2ccccc2C(=O)O)c1 20010892 FRFPVSULJOMVDY-UHFFFAOYSA-N 301.323 2.230 30 40 DEEB in-vitro Cn1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cn1 21957717 PRDMELNPAKVCNM-GORDUTHDSA-N 315.348 2.292 30 40 DEEB C[C@H](C#N)CN(C)Cn1nc(-c2ccncc2)n(C)c1=S 48343164 LSUXCJFSODMODF-LLVKDONJSA-N 302.407 2.062 30 40 DEEB CCCN(CC#N)C(=O)Cc1cc(=O)oc2cc(OC)ccc12 65591346 KMFKDKXWSBJWBB-UHFFFAOYSA-N 314.341 2.106 30 40 DEEB CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1 6603702 UDADIIACIUQSDV-WCQYABFASA-N 319.430 2.079 30 40 DEEB COc1cc(C(C)=O)ccc1OCC(=O)N[C@@](C)(C#N)C(C)C 7200858 OBKXYHJANQEEIJ-KRWDZBQOSA-N 318.373 2.331 30 40 DEEB CN(C)c1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1 7890545 FDBRHKNHBCUKLH-UHFFFAOYSA-N 309.369 2.319 30 40 DEEB CN(Cc1ccc(C#N)cc1)Cn1ncc2ccccc2c1=O 83862071 ZJLAXJOQIGIYNU-UHFFFAOYSA-N 304.353 2.358 30 40 DEEB N#CCCN(CC1CC1)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 68914274 JYQXGIVXKQZFGU-UHFFFAOYSA-N 323.374 2.050 30 40 DEEB CN(C[C@H]1OCCc2ccccc21)C(=O)c1cc(C#N)cn1C 81079922 BSVWTVFOTFWQDS-QGZVFWFLSA-N 309.369 2.283 30 40 DEEB CCOC[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@H]1S(C)(=O)=O 252516128 QEYLAYSHAPJFHL-ARFHVFGLSA-N 307.415 2.306 30 40 DEEB C=CCN1CCC[C@]12CCCN(C(=O)c1ncc(Cl)cn1)C2 1614937806 PDSYAAGIQXWTTH-INIZCTEOSA-N 320.824 2.387 30 40 DEEB CCOC(=O)c1sc(NC(=O)c2cnccn2)c(C#N)c1C 6047001 DSKXCJARHLZMMD-UHFFFAOYSA-N 316.342 2.147 30 40 DEEB Cc1ccccc1C(=O)N1CCN(c2ncccc2C#N)CC1 23675162 QZNHUPAKHSFYBS-UHFFFAOYSA-N 306.369 2.224 30 40 DEEB O=C(/C=C/c1csnn1)c1ccc(N2CCOCC2)cc1 44013699 KDHJTCJLAAEAPS-ZZXKWVIFSA-N 301.371 2.271 30 40 DEEB C#CCOc1ccc(CCNC(=O)[C@H]2CC23CCOCC3)cc1 95407323 WWSWNRZTMWUJHI-QGZVFWFLSA-N 313.397 2.174 30 40 DEEB CN(C)C(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1 5550017 IPWPCGYETMTEOH-UHFFFAOYSA-N 323.352 2.278 30 40 DEEB CCc1nn(Cc2ccc(Cl)nc2)c(=O)c(C#N)c1CC 71893993 DPSGYAJRSZSYOT-UHFFFAOYSA-N 302.765 2.336 30 40 DEEB CC(C)C(=O)N1CCC[C@H](C(=O)OCc2ccc(C#N)cc2)C1 95393159 ITQNJDSSTORDDM-INIZCTEOSA-N 314.385 2.496 30 40 DEEB CN(CC#N)C(=O)c1ccc(I)c(F)c1 70039843 ZGBYGSBLMWMJCI-UHFFFAOYSA-N 318.089 2.026 30 40 DEEB C=CCN(C(=O)c1cn(C[C@@H]2CCOC2)nn1)c1ccccc1 529405455 XULJNLDKSPLHDG-AWEZNQCLSA-N 312.373 2.147 30 40 DEEB N#Cc1ccc(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 408625770 ZCRZUSBYCQWOLN-OVYBAWALSA-N 304.349 2.111 30 40 DEEB C=CCN1CCC(NC(=O)N[C@H](C)C[C@@H](O)c2ccco2)CC1 96468917 ZJOSRJXNTBFTEF-UKRRQHHQSA-N 321.421 2.041 30 40 DEEB O=C1/C(=C/c2cnc(N3CCOCC3)nc2)Cc2ccccc21 59404741 JPFMGYCUUQKHDN-OQLLNIDSSA-N 307.353 2.136 30 40 DEEB CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1cccs1 100254889 HZEDTOUNWKXFPZ-QWRGUYRKSA-N 306.347 2.255 30 40 DEEB C=C(C)CNC(=S)NNC(=S)N[C@@H]1CCC[C@@H](C)[C@@H]1C 105700618 LWHGHPLXZJNAFQ-GRYCIOLGSA-N 314.524 2.230 30 40 DEEB COc1ccc([C@H]2C3=C(CCCC3=O)OC(N)=C2[N+](=O)[O-])cc1 808820 JYJFTPGDAAZCIT-ZDUSSCGKSA-N 316.313 2.221 30 40 DEEB NC(=S)N/N=C(\CCc1ccccc1)c1ccc(O)cc1O 55134846 TXGDUGDXBCVLRF-NBVRZTHBSA-N 315.398 2.268 30 40 DEEB COC(=O)c1cccc(OS(=O)(=O)c2cccc(C#N)c2)c1 21224507 ZZVBAHFFLMGUJW-UHFFFAOYSA-N 317.322 2.113 30 40 DEEB CCCNC(=O)CCC/C(O)=N/S(=O)(=O)c1ccccc1 97595953 SAQRUJSHHUNEOQ-UHFFFAOYSA-N 312.391 2.028 30 40 DEEB N#Cc1ccc(CS(=O)(=O)Nc2n[nH]c3ccccc23)cc1 95393827 AZKQMWBPXXRULW-UHFFFAOYSA-N 312.354 2.376 30 40 DEEB COP(=O)(OC)/C(C=O)=N/Nc1ccc([N+](=O)[O-])cc1 95950882 DDOMHJLHPCYORY-ZRDIBKRKSA-N 301.195 2.005 30 40 DEEB C=CCOc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1OC 89429195 IQOPAKYZSPUWEI-CYBMUJFWSA-N 319.357 2.197 30 40 DEEB Cc1cccc(OCCNCc2cnc3c(C#N)cnn3c2)c1 559272822 GIQZEVWUHIYDMM-UHFFFAOYSA-N 307.357 2.078 30 40 DEEB O=C(/N=C1/NCCS1)[C@@H]1CCCCN1Cc1ccc(F)cc1 81116344 XPCAXVLIQRVHIR-AWEZNQCLSA-N 321.421 2.399 30 40 DEEB C=CCN1C(=O)CCC12CCC(NC(=O)c1cscn1)CC2 96228566 GIOFBEFGVIJRDY-UHFFFAOYSA-N 319.430 2.363 30 40 DEEB N#Cc1cccc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)c1 96184804 XQKSLYCJCSEQCJ-SJORKVTESA-N 305.385 2.201 30 40 DEEB Cc1cc(N2CCN[C@H](C)C2)n2c(nc3ccccc32)c1C#N 4625699 ABTIPJUVTSPXJO-CYBMUJFWSA-N 305.385 2.466 30 40 DEEB C#CCNC(=O)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 55127506 ZLRKTMYOTKMVLB-SECBINFHSA-N 311.168 2.096 30 40 DEEB COCC(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 24753978 GUKPSBKZUNXSQN-UHFFFAOYSA-N 309.325 2.395 30 40 DEEB COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 4092907 OAHFVOHJAPTOMZ-UHFFFAOYSA-N 302.311 2.100 30 40 DEEB CCO[C@H](CC)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 57214434 RDQMRLYSVXTQOM-CQSZACIVSA-N 313.361 2.080 30 40 DEEB Cc1ccc(C#N)cc1NC(=O)N(C)Cc1nnc2n1CCC2 58453171 GIOARAZLOZAYDU-UHFFFAOYSA-N 310.361 2.068 30 40 DEEB COc1cccc(-c2nnn(CCOc3ccc(C#N)cc3)n2)c1 14187555 BIDBGTRGWNEMSU-UHFFFAOYSA-N 321.340 2.299 30 40 DEEB C[C@@H](O)CN1CCC(CN(C)Cc2cccc(C#N)c2)CC1 69947454 LIEPPUJCHCFALL-OAHLLOKOSA-N 301.434 2.083 30 40 DEEB Cc1ccnc2nc(C(=O)Nc3cc(C#N)cn3C(C)(C)C)nn12 72271654 MJUDHWZTHAGIKO-UHFFFAOYSA-N 323.360 2.113 30 40 DEEB C[C@@]1(c2cccnc2)NC(=O)N(Cc2cc(C#N)ccc2F)C1=O 75094293 FKWFLZMIXDGNPW-KRWDZBQOSA-N 324.315 2.060 30 40 DEEB COC[C@](C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1 79110745 MMHOPIQVZKPKEX-LFAOLKIESA-N 307.419 2.499 30 40 DEEB O=C(Cc1ccc(Cl)cc1)NCC#CCN1CCCCC1 75164767 WVFHLIRILAXYFP-UHFFFAOYSA-N 304.821 2.488 30 40 DEEB CCS[C@@H]1CCCC[C@H]1NC(=O)NC1CCN(CC#N)CC1 78325266 ZRRAWCXRPBAZJU-HUUCEWRRSA-N 324.494 2.338 30 40 DEEB C/C(=N\NC(=S)NCc1ccccc1)c1ccc(O)cc1O 105502674 STGDHEIXPXVSPB-WOJGMQOQSA-N 315.398 2.486 30 40 DEEB Cc1ccc([C@]2(C)NC(=O)N(Cc3ccccc3C#N)C2=O)o1 58202770 JMQAJAOSYYOWFL-KRWDZBQOSA-N 309.325 2.427 30 40 DEEB CNC(=O)[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 97145246 WASCESBQHWBADR-QWHCGFSZSA-N 302.334 2.183 30 40 DEEB C#CCCCCC(=O)Nc1cn(C)cc(Br)c1=O 97114788 QMWFFJXARBZXFB-UHFFFAOYSA-N 311.179 2.280 30 40 DEEB N#Cc1c(N)sc2c1CCN(C(=O)c1ccn3cncc3c1)C2 95449051 HCEUAAFYUQQBEG-UHFFFAOYSA-N 323.381 2.048 30 40 DEEB N#Cc1ccc2c(c1)CN(C(=O)c1ccnnc1)[C@H]2c1cnco1 96086966 OPGQPOPWUQJUPJ-MRXNPFEDSA-N 317.308 2.082 30 40 DEEB CCN1CCC[C@@H](NC(=O)N[C@@H](C)c2ccc(C#N)cc2)C1 52548093 BZRJXZWIBDHANP-XJKSGUPXSA-N 300.406 2.403 30 40 DEEB COc1ncc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1 206111266 YALCMGUCSCXSHD-UHFFFAOYSA-N 303.089 2.408 30 40 DEEB CCC(=O)N1CC[C@H](NCc2ccc(OC)c(C#N)c2)[C@H](C)C1 78897638 TUZUMJCYPOFNKX-CJNGLKHVSA-N 315.417 2.303 30 40 DEEB O=[N+]([O-])c1ccc(N/N=C2\CCCc3nonc32)c([N+](=O)[O-])c1 12428571 JODZLDRCHFUYAB-NTEUORMPSA-N 318.249 2.039 30 40 DEEB N#CCCN(CCC#N)C(=O)CN1CCc2ccc(Cl)cc21 65593360 ZELGPXOPBVCTNP-UHFFFAOYSA-N 316.792 2.358 30 40 DEEB COCCn1cc(C#N)c(=O)c2cc(Br)ccc21 69623769 CSWYXUVZHLHIHW-UHFFFAOYSA-N 307.147 2.282 30 40 DEEB COCCC[C@@H](C)C(=O)N1CCc2c(sc(N)c2C#N)C1 97047445 JFSDPAIIDPRPSI-SNVBAGLBSA-N 307.419 2.149 30 40 DEEB CN(/C(N)=N/CC1(N2CCSCC2)CCCCC1)C1CC1 195559368 RTBIZDXLWPDVME-UHFFFAOYSA-N 310.511 2.147 30 40 DEEB CN(C)c1ccc([C@@H](O)CNC(=O)c2cccc(C#N)c2)cc1 90611656 GHGUPJJMPXIVMW-KRWDZBQOSA-N 309.369 2.088 30 40 DEEB CCOC(=O)Cc1csc(NC(=O)c2cccc(C#N)c2)n1 14801766 AIJSIUAWKMWFHP-UHFFFAOYSA-N 315.354 2.373 30 40 DEEB O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1 16451077 NSXSFPPGHITILL-XWAFYUISSA-N 323.377 2.453 30 40 DEEB N#Cc1ccc(N2CCN(CC(=O)c3cccs3)CC2)nc1 44976478 JYSYOCAQJUNYRW-UHFFFAOYSA-N 312.398 2.020 30 40 DEEB C[C@H](Oc1ccccc1C(=O)O)C(=O)NC1(C#N)CCCCC1 13410696 NWWFXWKOIWMBQM-LBPRGKRZSA-N 316.357 2.495 30 40 DEEB N#Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)c1 65607239 DSEBXAATCKANQI-MRXNPFEDSA-N 323.352 2.072 30 40 DEEB CN(C)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 17952865 PAQQGWPGFHHBBN-GZTJUZNOSA-N 303.387 2.151 30 40 DEEB CN(CC(C)(CO)CO)c1cc(C#N)ccc1C(F)(F)F 97163626 NINUHKSJCLQEGE-UHFFFAOYSA-N 302.296 2.004 30 40 DEEB CN(C)c1ncccc1NS(=O)(=O)c1ccc(CC#N)cc1 195573241 JTWPSCBGLXJVOF-UHFFFAOYSA-N 316.386 2.014 30 40 DEEB N#Cc1c(F)cccc1NC(=O)[C@H]1CCCN1C(=O)C1CC1 96425054 KEQCFGGKBLPFAD-CQSZACIVSA-N 301.321 2.037 30 40 DEEB C[C@@H](C(=O)N1CCCN(c2ccc(C#N)cc2)CC1)n1ccnc1 53211517 DADNITALGZHTAZ-HNNXBMFYSA-N 323.400 2.055 30 40 DEEB C=CCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 8776711 HEXQZTJKVKERTC-UHFFFAOYSA-N 314.345 2.372 30 40 DEEB N#Cc1ccc(CSCC(=O)N[C@@H]2CCN(C3CC3)C2)cc1 58179468 BPSSVSUBAUYOIS-OAHLLOKOSA-N 315.442 2.144 30 40 DEEB COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC 3272989 TZOPPNXKOOXDIO-RQZCQDPDSA-N 300.318 2.289 30 40 DEEB COc1ccc2cc(CN(C)CC(=O)NCCC#N)ccc2c1 48309449 IBNZKLARQURLMF-UHFFFAOYSA-N 311.385 2.310 30 40 DEEB CN1N=C(N)/C(=N/Nc2c(Cl)cc(Cl)cc2Cl)C1=O 6056569 HZDIWXQXVHJBAO-PXNMLYILSA-N 320.567 2.159 30 40 DEEB Cn1cc(C(=O)/C=C/c2ccc(N3CCOCC3)c(F)c2)cn1 66255965 BQUJTYWIVYWDGL-HWKANZROSA-N 315.348 2.292 30 40 DEEB O=S(=O)(CC1CC1)/N=C(\O)c1cnc(-c2ccccc2)nc1 73539359 KPFVSNVICZAKAQ-UHFFFAOYSA-N 317.370 2.188 30 40 DEEB CNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1 81991163 ZXULXMJUEFTWLC-HNNXBMFYSA-N 319.382 2.188 30 40 DEEB N#Cc1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1 96098963 RRZUVUFDVCRWND-UHFFFAOYSA-N 308.263 2.204 30 40 DEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cc(C)oc1C 96042035 DXVKPUQWYMZPQT-HRCADAONSA-N 305.374 2.471 30 40 DEEB C=C(C)COCCNS(=O)(=O)c1ccc(C#N)cc1Cl 97054155 CNQACAQYGHKXMQ-UHFFFAOYSA-N 314.794 2.083 30 40 DEEB COc1cccc(C(=O)O/N=C(\N)c2ccc(C)cc2)c1OC 6064053 LHFCIXQEOXOEBN-UHFFFAOYSA-N 314.341 2.490 30 40 DEEB