smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1ccc(NC(=O)c2cn(-c3ccc(Cl)cc3)nn2)cc1 24841851 LJYQPPDABRYZQH-UHFFFAOYSA-N 323.743 3.045 30 40 DGEB N#CCC[C@H](C#N)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 25228063 LZXNZORQDNAHDU-GDBMZVCRSA-N 311.385 3.038 30 40 DGEB N#Cc1cccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c1 7265568 MRWNHLROLOYFFH-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB C/C(=N\c1ccccc1O)c1c(O)c2ccccc2n(C)c1=O 100362647 CPWJVNXYNLBCHF-YBFXNURJSA-N 308.337 3.090 30 40 DGEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 9262152 MBVDVFVPZGCJRL-IUODEOHRSA-N 322.755 3.371 30 40 DGEB C=CCC[C@@H](C)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 91508080 VDRFELKKSCHGSL-CQSZACIVSA-N 317.433 3.260 30 40 DGEB COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1C 41213884 KLOLKLIWLBLNPO-UFFVCSGVSA-N 322.368 3.056 30 40 DGEB CCCN(CCC)c1nn(-c2ccccc2Cl)nc1C#N 256048873 WTNGEHLPIBHYIP-UHFFFAOYSA-N 303.797 3.419 30 40 DGEB C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(Cl)c1 14607497 ISGUIRKKSYLEQH-VFZGTOFNSA-N 314.776 3.200 30 40 DGEB C#CCn1/c(=N/C(=O)c2cccs2)sc2cc(C)ccc21 100875068 RUPXVTLCXCSIBB-MSUUIHNZSA-N 312.419 3.447 30 40 DGEB C/C(=N/O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 100948124 RGJKJBBJEZWOHG-ODLFYWEKSA-N 300.358 3.139 30 40 DGEB CCCc1nc2ccccc2c(=O)n1/N=C/c1cccc(C)c1O 530949 JWOZVSSODQJRET-UDWIEESQSA-N 321.380 3.245 30 40 DGEB O=C(OCC#CCN1CCCCC1)c1ccc2ccccc2c1 1628104 OLLNJNIAMWOFFJ-UHFFFAOYSA-N 307.393 3.486 30 40 DGEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)CC2=CCCCC2)s1 75092093 VMLDNGHJJWSEIG-UHFFFAOYSA-N 314.432 3.296 30 40 DGEB Cc1ccc(/N=C(\N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1 101638537 MIEQYRLSWSKJEB-FOCLMDBBSA-N 310.382 3.169 30 40 DGEB CN(Cc1cccc2ccccc12)C(=O)C1(C#N)CCOCC1 109139349 PJOSOIWXRXUMHH-UHFFFAOYSA-N 308.381 3.119 30 40 DGEB CCOC(=O)/C(=N/Nc1ccccc1Cl)N1CCCCC1 3166316 XMNREPIORSOPRH-JXAWBTAJSA-N 309.797 3.114 30 40 DGEB CC(C)OC(=O)COc1ccc(/C=N\c2ccccc2O)cc1 409187920 VRRQTEULGMONGL-ODLFYWEKSA-N 313.353 3.473 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cccc(OC)c1O 14094819 QYFUFWVNDFENBF-KRWDZBQOSA-N 310.353 3.153 30 40 DGEB CN(CC(=O)Nc1ccccc1SCC#N)c1ccccc1 6651752 OQRYZECSEMTSAA-UHFFFAOYSA-N 311.410 3.377 30 40 DGEB CC(C)c1ccc([C@@H]2C[C@H]2C(=O)N[C@]2(C#N)CCSC2)cc1 76984965 BJORRDNSKICRLQ-JZXOWHBKSA-N 314.454 3.429 30 40 DGEB CCCOc1ccccc1/C=N\n1cnc2ccccc2c1=O 408603568 RTIMHNPPYQSPGI-NDENLUEZSA-N 307.353 3.068 30 40 DGEB CCCOC(C)(C)C(=O)Nc1ccc(OC(C)C)cc1C#N 225837945 PCWLRKJMBJQZHQ-UHFFFAOYSA-N 304.390 3.489 30 40 DGEB N#Cc1ccc(COCC2CCN(Cc3ccccn3)CC2)cc1 75156601 JFUSBXNKWHPFFX-UHFFFAOYSA-N 321.424 3.382 30 40 DGEB Cc1ccc(-n2nnc(C(=O)/C=C/c3cccnc3)c2C)cc1 58180215 FIJZBOPZZBALCJ-JXMROGBWSA-N 304.353 3.175 30 40 DGEB CC(C)N(CC#CCNC(=O)c1ccccc1Cl)C(C)C 75164454 RRRYZLNWOBRLEX-UHFFFAOYSA-N 306.837 3.192 30 40 DGEB N#Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 508370 AWIGUOCLROBISD-UHFFFAOYSA-N 315.785 3.338 30 40 DGEB CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C#N 5439254 PLIJAYXVZSWMJM-BJJXKVORSA-N 300.402 3.173 30 40 DGEB CN(C(=O)CN1CCCc2ccccc21)C1(C#N)CCCCC1 8119066 BDVQJQTUEOZWKL-UHFFFAOYSA-N 311.429 3.124 30 40 DGEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCc1ccccc1)C/C2=N\O 16712930 KQWQDXWTTJWMPS-SNXZXXCMSA-N 314.429 3.392 30 40 DGEB CC(C)CC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 32930683 RKIWNDQBUIONHW-UHFFFAOYSA-N 300.280 3.484 30 40 DGEB CCc1nc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)sc1C 40118950 WHLKKFRZBXZAGK-SNVBAGLBSA-N 315.398 3.292 30 40 DGEB N#Cc1cccnc1NCCc1coc(-c2ccc(F)cc2)n1 58343040 VXODQCNCAUQWQC-UHFFFAOYSA-N 308.316 3.402 30 40 DGEB CCc1c(C)sc(NC(=O)Cc2c(C)nn(C)c2C)c1C#N 68677722 IOGKKSTYSFDMOP-UHFFFAOYSA-N 316.430 3.022 30 40 DGEB N#CC1(NC(=O)Cc2cc(-c3ccccc3)on2)CCCCC1 73225248 ILEPNDHBNVXGRD-UHFFFAOYSA-N 309.369 3.227 30 40 DGEB CCCCCCCNC(=O)CC1(Cn2cnnn2)CCCCC1 101342472 CNEYWDGTBAJNAF-UHFFFAOYSA-N 321.469 3.100 30 40 DGEB N#C[C@H]1CC[C@@H](NC(=O)N[C@H]2CCCOc3cc(F)ccc32)C1 583448180 IRNBRQIZIIQESM-LNSITVRQSA-N 317.364 3.031 30 40 DGEB N#Cc1cccc(NC(=O)COc2ccc(F)c(Cl)c2)c1 3352816 APFZFCLRRYMMMI-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB C=CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC 4093719 WBMSVLFEKIRRLL-LCYFTJDESA-N 321.423 3.139 30 40 DGEB COc1ccc(C(C)=O)cc1COc1ccc(C#N)cc1OC 5473671 LQEQLLJBXXOGIV-UHFFFAOYSA-N 311.337 3.357 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 5719963 LTAVNMSNCGJYBH-NYYWCZLTSA-N 311.293 3.278 30 40 DGEB CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C#N)cc1 7248858 BUEXQCNPUAEYCG-UHFFFAOYSA-N 320.801 3.032 30 40 DGEB N#Cc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1 12980571 PSBMIUXOCYOVMC-UHFFFAOYSA-N 305.337 3.159 30 40 DGEB Clc1cc(N/N=C(\c2ccccc2)c2ccccn2)ncn1 13606730 JDPHMKIKVPGTDG-CJLVFECKSA-N 309.760 3.390 30 40 DGEB CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccc([N+](=O)[O-])cc1 16779811 FONDHNVRISFEKZ-OBGWFSINSA-N 312.325 3.287 30 40 DGEB CCOC(=O)c1ccc(/N=C/C(Cl)=C(/Cl)C(=O)O)cc1 17060301 RFKQBCRSEOQRNQ-OITKXYCYSA-N 316.140 3.339 30 40 DGEB CN(CC(=O)Nc1ccccc1C#N)[C@H]1CCc2ccccc21 29482509 YFCRKKWEUXHNTL-SFHVURJKSA-N 305.381 3.116 30 40 DGEB CCOC(=O)c1cc(CSc2nc(C)cc(C)c2C#N)on1 78546606 QTOKJEDTPBVYFH-UHFFFAOYSA-N 317.370 3.027 30 40 DGEB C=C(Cl)CN1CCC(C(=O)NCc2ccc(C)cc2)CC1 96447078 OWKKDRQZWMGSIX-UHFFFAOYSA-N 306.837 3.076 30 40 DGEB C[C@@H](Oc1ccc(/C=N\c2ccc(N(C)C)cc2)cc1)C(=O)O 408854318 CLCBSLOCBDIZNI-CQLSMYGBSA-N 312.369 3.355 30 40 DGEB O=C(COc1cccc(/C=N\O)c1)Nc1ccc(Cl)cc1 409224706 LYEAVCORADYXRI-MFOYZWKCSA-N 304.733 3.166 30 40 DGEB N#Cc1cccc(NC(=O)c2ccc3c(O)[nH]c(=S)nc3c2)c1 58434322 OQJNFZPDVIBKOF-UHFFFAOYSA-N 322.349 3.122 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(Cl)c1Cl 2700245 FOMFLYMOXYVOPF-CYBMUJFWSA-N 323.183 3.463 30 40 DGEB O=C(Nc1cccc2ncccc12)/C(O)=C/C(=O)c1ccccc1 100930527 NAOHZYROHGHRQA-PDGQHHTCSA-N 318.332 3.498 30 40 DGEB Cn1cc(C#N)cc1C(=O)N[C@@H](c1cccs1)C(C)(C)C 75106969 CXTRLTLHYUQOEP-AWEZNQCLSA-N 301.415 3.475 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)NCC2CCCCC2)n1 12583420 XMJHSPPEYZDXDC-UHFFFAOYSA-N 317.458 3.359 30 40 DGEB C=CCSCC(=O)Nc1ccccc1NC(=O)N1CCCC1 58216795 UUZBGFQTXQEBLJ-UHFFFAOYSA-N 319.430 3.172 30 40 DGEB COc1ccc(C(OC[C@@H]2CO2)c2ccc(OC)cc2)cc1 3389584 CZLZYQVLFWUWKL-KRWDZBQOSA-N 300.354 3.209 30 40 DGEB O=C1/C(=C\c2csnn2)CCCCC/C1=C\c1csnn1 48314200 JFTVISBUHPBEIH-NAKBGQTNSA-N 318.427 3.390 30 40 DGEB N#CC1(NC(=O)CSc2ccc(O)cc2)CCCCCC1 38078975 IITCKHGUCJHTHI-UHFFFAOYSA-N 304.415 3.217 30 40 DGEB N#Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1Cl 6609510 MEVKEQRDUMSVPP-UHFFFAOYSA-N 308.728 3.407 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CO1 118936544 GJTXTWKSFQDVKQ-WBYQPROMSA-N 318.457 3.290 30 40 DGEB CC(C)OCCCn1c(N)c(C#N)c2c(c1=S)CCCC2 9305877 QRUYRHJWWOSHRE-UHFFFAOYSA-N 305.447 3.365 30 40 DGEB C[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)CN1CCCCC1 40153869 UCGMZMUQMDJQMD-ZDUSSCGKSA-N 302.378 3.000 30 40 DGEB COCCOc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1 44027686 BFDQJDNDGWVQGB-BJMVGYQFSA-N 307.349 3.480 30 40 DGEB CC(=O)c1cc(Br)cc(F)c1OCCCC#N 96501885 CQAWXQNXZGWQTF-UHFFFAOYSA-N 300.127 3.473 30 40 DGEB CN(Cc1cccs1)C(=O)CSc1cccc(C#N)c1 89363731 WMRAJJYTHGXIBG-UHFFFAOYSA-N 302.424 3.370 30 40 DGEB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 5938799 WVRTWLXCZXZWGL-UHFFFAOYSA-N 314.410 3.158 30 40 DGEB N#C/C(=N\Nc1ccccc1Cl)C(=O)N1CCCCCC1 2320917 LXOHUTPQPSVNEB-XMHGGMMESA-N 304.781 3.034 30 40 DGEB Cc1cccc(N(CCC#N)S(=O)(=O)c2ccccc2)c1 1856590 CQGKMAAWYFFSAN-UHFFFAOYSA-N 300.383 3.104 30 40 DGEB O=C1C(=O)[C@@H](CCc2ccccc2)C(=O)/C1=C\c1ccccc1 104141518 RIIOFXCSIBZUIM-YKBBIGDRSA-N 304.345 3.040 30 40 DGEB Cc1ccccc1CNC(=O)c1c(C)oc(-n2cccc2)c1C#N 12999218 AEEIBTWHDLKTGD-UHFFFAOYSA-N 319.364 3.489 30 40 DGEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)NCc1cccnc1 63750926 XFWUAGUUUBDPAV-UHFFFAOYSA-N 308.385 3.073 30 40 DGEB CN(CC1CCCCC1)C(=O)COc1ccc(C#N)c(F)c1 66749239 YTADHZWLDHXQEF-UHFFFAOYSA-N 304.365 3.115 30 40 DGEB C#CCOc1ccc(NC(=O)NC(C)(C)c2nccs2)cc1 96407961 ZYJMOLAJKVGDGL-UHFFFAOYSA-N 315.398 3.212 30 40 DGEB CCc1ccccc1-n1nc(C#N)c(N2CCCC[C@H]2CC)n1 256046152 DBYOELXEEQMFRA-OAHLLOKOSA-N 309.417 3.470 30 40 DGEB CCCc1nc(C)c(/C(O)=N/S(=O)(=O)c2ccccc2)s1 48407321 MVUXXFWBJYBIRS-UHFFFAOYSA-N 324.427 3.098 30 40 DGEB C[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1cccc(C#N)c1 6013142 ALXXQBGIRFAUFL-PLSXKVAHSA-N 320.348 3.142 30 40 DGEB C/N=C1\S/C(=C\c2cccn2-c2ccc(F)cc2)C(=O)N1C 1410428 IKMWBCQVYJRQSM-FEGCFHEDSA-N 315.373 3.148 30 40 DGEB COC(=O)c1ccc(NC(=S)NN=C2CCCCCC2)cc1 138713 BQSLSIIEXCCTPU-UHFFFAOYSA-N 319.430 3.470 30 40 DGEB CCCn1nnnc1/N=C(\O)COc1ccc([C@H](C)CC)cc1 505737 KUVLOXSCMZOURJ-GFCCVEGCSA-N 317.393 3.264 30 40 DGEB N#Cc1nc(-c2cccc(Cl)c2)oc1NC[C@H]1CCCO1 540478 DGDZAPMZVNJEDR-GFCCVEGCSA-N 303.749 3.458 30 40 DGEB O=C1O[C@@H](COCC#Cc2ccccc2)CN1c1ccccc1 1610359 FGYQEJRMJGITMR-GOSISDBHSA-N 307.349 3.080 30 40 DGEB Clc1ccc(N/N=C/c2cc(Br)cs2)nn1 4276777 ICCHGXWEAMGRDY-UUILKARUSA-N 317.599 3.400 30 40 DGEB COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc(C)c1C 4570479 ZQLFZPQZVOLFLY-UHFFFAOYSA-N 314.366 3.276 30 40 DGEB Cc1ccc(-n2c(SCC#N)nnc2N2CCCCC2)cc1 7104677 SDKBRDSOWUVGIB-UHFFFAOYSA-N 313.430 3.182 30 40 DGEB COc1ccc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc1OC 19927753 GYGGZOKYZZJKFW-LZYBPNLTSA-N 319.386 3.117 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)c1cc2ccccc2[nH]1 70009815 JNGDOJQWWLCZAZ-UHFFFAOYSA-N 304.353 3.119 30 40 DGEB C=CCOCc1ncn2c1CN(Cc1ccc(C)s1)CCC2 96058995 QLSLRTDZTWWEKB-UHFFFAOYSA-N 317.458 3.362 30 40 DGEB CC(C)(C)OC(=O)[C@H](C#N)C(=O)c1ccc(Br)cc1 100181722 MURDLPDUSHMHJD-LLVKDONJSA-N 324.174 3.113 30 40 DGEB CCCCCCCCNC(=O)C(=O)N[C@H](C)c1ccccc1 105660254 UXBPLFXMKVYEBA-OAHLLOKOSA-N 304.434 3.341 30 40 DGEB COc1ccc(-c2coc(B3OC(C)(C)C(C)(C)O3)c2)cc1 198094151 UGVHAEVHZLZPQB-UHFFFAOYSA-N 300.163 3.254 30 40 DGEB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)c1 216286825 KVEDTHLHOIYBBK-ZDUSSCGKSA-N 310.353 3.167 30 40 DGEB CC1(C)CC(=O)C(=NNc2cccc(OC(F)F)c2)C(=O)C1 41951 BSMJHCNTTYETKC-UHFFFAOYSA-N 310.300 3.014 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(F)ccc1F 10025823 PKYAMGUXMWYDKU-SNVBAGLBSA-N 302.280 3.242 30 40 DGEB C=CCNc1nc(C(=O)OCc2cc(F)ccc2OC)cs1 10133194 JLPHZPNKDOLAQV-UHFFFAOYSA-N 322.361 3.246 30 40 DGEB CC/N=C(/NCc1nc(C)c(C)s1)N1C[C@H]2CCCC[C@@H]2C1 95974947 IAVJSKRPOLYDHH-HUUCEWRRSA-N 320.506 3.347 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)O[C@@H]2CCCC[C@H]2C#N)cc1 78612047 VXIWUYPEQAYLJS-QTVNVXQXSA-N 312.369 3.284 30 40 DGEB O=C(/C(=C\c1ccccc1)CN1CCOCC1)c1ccccc1 31719437 WCUCOUIXGLDSNO-CYVLTUHYSA-N 307.393 3.285 30 40 DGEB CC(C)CSc1nc(N)c(C#N)c(COc2ccccc2)n1 223680600 DCJWUSMLCMYSGN-UHFFFAOYSA-N 314.414 3.258 30 40 DGEB N#Cc1c(OCc2ccccc2)nn(Cc2cccc(F)c2)c1N 225842018 WIONNCMPWSBNID-UHFFFAOYSA-N 322.343 3.103 30 40 DGEB Cc1sc(/N=C/c2ccc([N+](=O)[O-])s2)c(C(N)=O)c1C 1893832 QOYDPPKDSWJPJC-LHHJGKSTSA-N 309.372 3.184 30 40 DGEB COC(=O)CCCCCc1noc2c1/C(=N\O)CC(C)(C)C2 6263438 YABLYPQGMLXJIS-ATVHPVEESA-N 308.378 3.101 30 40 DGEB O=[N+]([O-])c1ccc(Cl)cc1/C=N\N=C\c1ccccc1O 5030495 GAWDDXXURLKERJ-WIBPKFNESA-N 303.705 3.407 30 40 DGEB CC/C(=N/N1CCOCC1)c1cc(Cl)cc(Cl)c1O 40161627 SHVCRGIGSGOUOI-VBKFSLOCSA-N 303.189 3.145 30 40 DGEB Cn1nnnc1S[C@@H]1CCCCCCCCCC/C1=N/O 100965000 KCRBCEINLHNUAA-OPCAMPFDSA-N 311.455 3.416 30 40 DGEB CCCc1cc(=O)[nH]c(N/N=C(\C)c2ccc(Cl)cc2)n1 11363920 NCTNGXAPKGANRA-VXLYETTFSA-N 304.781 3.212 30 40 DGEB CC(C)(C)[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1 53617993 WFKUUUXQBFTMNH-IEBWSBKVSA-N 313.445 3.172 30 40 DGEB CCc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637415 ZLWHYBFOLKBMHO-PBHICJAKSA-N 316.364 3.280 30 40 DGEB Cn1c2ccccc2n2c(=O)c(C#N)c(-c3ccccc3)c(C#N)c12 3263408 KYXZWJGTXUWCPN-UHFFFAOYSA-N 324.343 3.202 30 40 DGEB COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1cccc(C)c1 12655301 XUZJSHVJRSLTGQ-UHFFFAOYSA-N 318.760 3.134 30 40 DGEB C=CCNC(=S)N1N=C(c2ccco2)C[C@@H]1c1ccco1 4666117 INVLZDYWQVZOCB-GFCCVEGCSA-N 301.371 3.084 30 40 DGEB COc1ccccc1C(=O)Oc1c(Cl)cc(C#N)cc1OC 9077023 VNVWWFLYDUEDOY-UHFFFAOYSA-N 317.728 3.448 30 40 DGEB Cc1c(CS(C)(=O)=O)cccc1NCc1ccccc1C#N 75140310 FZMCTUXQJXUVGM-UHFFFAOYSA-N 314.410 3.023 30 40 DGEB C=CCn1c(SCc2ccccn2)nc2ccsc2c1=O 9363872 VMUXZBBEQFGEBP-UHFFFAOYSA-N 315.423 3.331 30 40 DGEB C[C@H](Sc1ccc(C#N)c(C(F)(F)F)c1)C(=O)N(C)C 95997471 AQTQQDVPNKBFOM-QMMMGPOBSA-N 302.321 3.146 30 40 DGEB Cn1cc([C@@H](c2ccccc2)[C@@H](C#N)[N+](=O)[O-])c2ccccc21 5659912 QCHBCFPZAZKHAC-QZTJIDSGSA-N 305.337 3.479 30 40 DGEB COc1cc(/C=C/C(=O)c2cccc(O)c2)cc(OC)c1O 8322408 VDLQWBLHELALTH-VOTSOKGWSA-N 300.310 3.011 30 40 DGEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OC 12411530 SZEYORBBJOBYND-PTNGSMBKSA-N 323.348 3.438 30 40 DGEB Cc1cccc2cc(C#N)c(SCC(=O)OC(C)C)nc12 410792 LVAVNCVZDIHWFM-UHFFFAOYSA-N 300.383 3.459 30 40 DGEB CN(CC(=O)Nc1ccc(Cl)cc1)Cc1ccc(C#N)cc1 8036912 NWXXELTYLVGQDO-UHFFFAOYSA-N 313.788 3.282 30 40 DGEB CCCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccco1 2260885 UKKRSPJWILADCX-YUSFRKCESA-N 312.460 3.447 30 40 DGEB N#Cc1ccc([C@H]2N(c3ccccc3)C(=O)N3CCCN23)cc1 5306052 FAKOUUCPHLQDMS-QGZVFWFLSA-N 304.353 3.120 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1CCCN1CCOc1ccccc1C#N 75132441 XVUHPSFGLLUMOH-QGZVFWFLSA-N 324.428 3.125 30 40 DGEB CC(=O)Nc1cccc(/C(C)=N/Nc2cccc(C(=O)O)c2)c1 20754639 KJTSRKVLUCMEOL-YBFXNURJSA-N 311.341 3.179 30 40 DGEB Oc1ccc(Cl)cc1/C=N\NC(=S)Nc1ccccc1 36621782 OKICBAFRELMEGQ-SXGWCWSVSA-N 305.790 3.366 30 40 DGEB CC(C)(C)[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 489585 IYKQTVFUXRFGAO-IEBWSBKVSA-N 300.446 3.409 30 40 DGEB biogenic O=c1oc2ccccc2c(O)c1/C=N/c1ccc([N+](=O)[O-])cc1 100875158 LSRBDGVQDJSYSQ-RQZCQDPDSA-N 310.265 3.157 30 40 DGEB Cc1cc(OC/C(O)=N/S(C)(=O)=O)c(C(C)C)cc1Cl 40129810 JTMISARYQCCMTB-UHFFFAOYSA-N 319.810 3.067 30 40 DGEB N#C[C@H](C(=O)NC1CC1)C(=O)c1cc2c(s1)CCCCCC2 102389332 AOGOKSRSVQDROP-ZDUSSCGKSA-N 316.426 3.008 30 40 DGEB CCCCCCCCc1nnc(NC(=O)c2cnccn2)s1 102937430 XRFXRJSJKHYBAI-UHFFFAOYSA-N 319.434 3.483 30 40 DGEB Cc1cc(NC(=O)Cc2c(F)cccc2Cl)n(CCC#N)n1 58192685 SQLRVFVHNLOPNP-UHFFFAOYSA-N 320.755 3.079 30 40 DGEB COc1cc(CN(C)c2ncccc2C#N)ccc1OC(F)F 12814815 XADMBPUZFURVDQ-UHFFFAOYSA-N 319.311 3.200 30 40 DGEB CC(C)N(CCC#N)C(=O)/C=C/c1ccccc1OC(F)F 69530687 WVPFNKSVGLZGQJ-CMDGGOBGSA-N 308.328 3.452 30 40 DGEB C=CCNC(=S)Nc1cnn(Cc2ccc(F)cc2Cl)c1 6262049 KVJORUSDPHMPTL-UHFFFAOYSA-N 324.812 3.196 30 40 DGEB Cc1cc(NC(=O)[C@H](C)SC/C(O)=N/c2ccccc2)no1 5558190 SUKWAVHCTZFPDU-NSHDSACASA-N 319.386 3.331 30 40 DGEB COc1ccc(CCn2c(C)nnc2-c2cccc(C#N)c2)cc1 95453565 AKFUCRYAHWLBGT-UHFFFAOYSA-N 318.380 3.377 30 40 DGEB N#Cc1ccc(F)c(CN(C[C@H]2CCCO2)[C@@H]2CCSC2)c1 95444982 LINYSSZDXIRISD-HZPDHXFCSA-N 320.433 3.184 30 40 DGEB C=CCc1cc(OCC)cc(CN2CC[C@]3(CCOC3)C2)c1O 95964961 MKTRYSUJDADGHP-IBGZPJMESA-N 317.429 3.132 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2Br)nc1 33905345 APRYJTJVSARJAV-CHHVJCJISA-N 321.134 3.198 30 40 DGEB CCCNc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1 192437460 HIRSLWCWSPJPSN-UHFFFAOYSA-N 322.412 3.380 30 40 DGEB Cc1cc(C)n(C[C@@H]2CCCN2Cc2ccc(F)cc2C#N)n1 70009795 IUZLBVWUTNEIRA-SFHVURJKSA-N 312.392 3.175 30 40 DGEB O=C(/C=C\c1ccc2c(c1)OCO2)/C=C/c1ccc2c(c1)OCO2 5698997 UHDVKUQJNWLHLT-SOSXVSKCSA-N 322.316 3.440 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)c(Cl)c1 147696 AUHRKSQCERZVSX-CYBMUJFWSA-N 323.183 3.463 30 40 DGEB Cn1c(=O)n(C)c2cc(/C=C3/Sc4ccccc4C3=O)ccc21 357507 RKALMJPAVOOQOG-MHWRWJLKSA-N 322.389 3.207 30 40 DGEB N#Cc1ccc(Cl)cc1NC(=O)CNCc1cccs1 2645173 PMPHPLOZAMJZNA-UHFFFAOYSA-N 305.790 3.001 30 40 DGEB N#Cc1cc2c(nc1SCC(=O)Nc1ccccc1)CCC2 4455884 LKKGCEWTFYVOOW-UHFFFAOYSA-N 309.394 3.173 30 40 DGEB N#Cc1nc(-c2cccs2)oc1S(=O)(=O)c1ccccc1 27664023 OEKSHAZMLQOSOD-UHFFFAOYSA-N 316.363 3.108 30 40 DGEB Cc1ccc([C@H](C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)o1 40105610 VXRSLNOVAPWMDY-JTQLQIEISA-N 324.789 3.153 30 40 DGEB O=C(/N=C1/NCCS1)[C@H](Oc1ccccc1)c1ccccc1 77916388 NFTQXPBGFHGYMJ-OAHLLOKOSA-N 312.394 3.026 30 40 DGEB CCCN(CC#N)C(=O)c1cccc(COc2ccc(C)nc2)c1 79310100 XCPMAQMOXOYBDU-UHFFFAOYSA-N 323.396 3.345 30 40 DGEB Cc1c(C(=O)N[C@@]2(C#N)CCSC2)cccc1-c1ccccn1 95438237 NUJZUCQEDMIDGY-GOSISDBHSA-N 323.421 3.186 30 40 DGEB C=CCN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 224663807 CXTHGTGTRWBJAP-UHFFFAOYSA-N 317.410 3.467 30 40 DGEB Cc1cccc(Cc2nn(Cc3cccc(F)c3)c(N)c2C#N)c1 225841881 NKHGAJGMJKKKPQ-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N 19939982 QIIMCPNTZSOJPI-UHFFFAOYSA-N 300.774 3.449 30 40 DGEB N#Cc1ccc(CNc2ccc(S(=O)(=O)C(F)F)cc2)cc1 42790874 PSLFMMMJMZGDIP-UHFFFAOYSA-N 322.336 3.167 30 40 DGEB O/C(CCn1ccc2ccccc21)=N\c1nc(C(F)(F)F)n[nH]1 43997137 NIQIGPASRDVDBZ-UHFFFAOYSA-N 323.278 3.457 30 40 DGEB N#C[C@H](C(=O)c1cc(F)cc(Br)c1)c1ccccn1 48540511 XIBODGGETUXZJH-LBPRGKRZSA-N 319.133 3.473 30 40 DGEB N#CCCCOc1cccnc1NC(=O)Cc1cccc(F)c1 69657597 KBUAYFVCBXODKP-UHFFFAOYSA-N 313.332 3.084 30 40 DGEB N#C[C@@H](C(=O)[C@@H]1CSCCS1)c1nc2ccccc2s1 95455064 LXSOAYPVOOIFLP-CABZTGNLSA-N 320.464 3.321 30 40 DGEB CC(C)C[C@H](CO)NC(=O)Nc1ccc(C(C)(C)C#N)cc1 96409704 OKXRLCRPMHCTDJ-OAHLLOKOSA-N 303.406 3.016 30 40 DGEB CCOc1ccc(N(CCC#N)C(=O)c2ccc(F)cn2)cc1 97107292 NCTSARNUGKQZIE-UHFFFAOYSA-N 313.332 3.180 30 40 DGEB CC1CCN(c2ccc(C(=O)[C@@H](C#N)c3ccccn3)cn2)CC1 97136896 QJEKLAVHHZTHKA-INIZCTEOSA-N 320.396 3.203 30 40 DGEB CCc1nnc(N/N=C/c2ccccc2)n1/N=C/c1ccccc1 98086399 XVISLLQLVAHKRC-IWGRKNQJSA-N 318.384 3.169 30 40 DGEB Cc1cc(C)cc(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)c1 223751684 MVQUGDXBMWUSEM-UHFFFAOYSA-N 301.296 3.350 30 40 DGEB Cc1ccc(NC(=O)[C@@H](C#N)C(=O)/C=C/c2ccccc2)cc1 103503774 CPGHLBQFUHBWHX-KQPPXVQYSA-N 304.349 3.356 30 40 DGEB CCC[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1 8520059 BNLYLKMSHJZEGZ-INIZCTEOSA-N 314.410 3.378 30 40 DGEB COC(=O)c1ccc(CSc2nc(C)cc(C)c2C#N)o1 12965538 FLVIBPZQCHHKLJ-UHFFFAOYSA-N 302.355 3.242 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)cc1Cl 13127785 RXIMEUOKWLCFEK-ZDUSSCGKSA-N 323.183 3.463 30 40 DGEB Cc1nnc2ccc(N/N=C/c3cccc(Cl)c3Cl)nn12 4722318 QWJNBNAMQSOWCN-FRKPEAEDSA-N 321.171 3.186 30 40 DGEB CN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1(C#N)CCC1 66335583 REHRHUOQTGCCKH-UHFFFAOYSA-N 315.354 3.328 30 40 DGEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OC 408811317 BJFOUMZUQJONCE-LCYFTJDESA-N 319.382 3.098 30 40 DGEB CCOc1ccc([C@H](C#N)C(=O)C(F)(F)F)cc1OCC 14987959 GJXBOCUIFJXODA-JTQLQIEISA-N 301.264 3.223 30 40 DGEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)[C@@H](C#N)c1ccccn1 71820771 KRNXODPZXNGMMO-KXBFYZLASA-N 319.364 3.233 30 40 DGEB C=CCO[C@@H](C)C(=O)N1CCC[C@@H](c2nc(CC)cs2)C1 72282272 HRPZOLRAXTWXSS-QWHCGFSZSA-N 308.447 3.003 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccc(C(=O)N(C)C)c(C)c1 77726628 VRUIDMWUDUPBPK-UHFFFAOYSA-N 303.406 3.127 30 40 DGEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccccc1F 408582419 OBIDUBWNFKZYLB-UHFFFAOYSA-N 314.316 3.357 30 40 DGEB C=CCn1c([C@@H](NC(=O)c2cccs2)C(C)C)n[nH]c1=S 85400228 DCAYRXWLAMYYQU-NSHDSACASA-N 322.459 3.315 30 40 DGEB C=CCN1CCC[C@@]12CCCN(C(=O)Nc1ccccc1F)C2 96214780 HQIGEOIEKMYYES-GOSISDBHSA-N 317.408 3.474 30 40 DGEB CCn1nnnc1/N=C(\O)c1cccc2c(Cl)cccc12 514913 TWUMLRRZORPJLQ-UHFFFAOYSA-N 301.737 3.136 30 40 DGEB C#C[C@](C)(CC)NC(=O)c1cc2c(ccc3ccccc32)oc1=O 99813 PSNAKMJPZQNCBJ-HXUWFJFHSA-N 319.360 3.478 30 40 DGEB O=C1C=C(OCc2ccccc2)C(=O)C(OCc2ccccc2)=C1 344440 ZPDJHWCGUYEADD-UHFFFAOYSA-N 320.344 3.340 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)COc2ccc(Cl)cc2)n1 3212255 NKQZNSWWTGQBNB-LBPRGKRZSA-N 306.774 3.360 30 40 DGEB Cc1ccc2[nH]c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2c1 6292126 LGDWOUUXGKVPJE-MRXNPFEDSA-N 316.430 3.018 30 40 DGEB Cc1ccc2oc(C(=O)OCc3ccc(C#N)cc3)cc(=O)c2c1 7622681 ZADSPQPXSCEAQL-UHFFFAOYSA-N 319.316 3.330 30 40 DGEB C=CCNC(=O)c1ccc(OCc2cn3cccc(C)c3n2)cc1 10356073 WQZGFLHWSFSKIZ-UHFFFAOYSA-N 321.380 3.138 30 40 DGEB CCOC(=O)c1ccc(C#N)c(SCc2ccccc2C#N)n1 12741732 WZKWWNRTBMOJCJ-UHFFFAOYSA-N 323.377 3.294 30 40 DGEB C=CCNC(=O)c1sc(COc2ccc(F)cc2)nc1C 22465002 YHKBRHLXCFJWPO-UHFFFAOYSA-N 306.362 3.085 30 40 DGEB CC(=O)Nc1cc(NC(=O)Nc2cccc(C#N)c2)ccc1C 55323942 YACYOYNSTMNFOA-UHFFFAOYSA-N 308.341 3.469 30 40 DGEB Cc1ccsc1CNC(=O)NCc1cc(C#N)ccc1F 76086407 QMHWNSGKFBDIPU-UHFFFAOYSA-N 303.362 3.067 30 40 DGEB COc1ccc(F)cc1C[S@@](=O)Cc1ccc(C#N)cc1 83080213 HYAHCKZIPSFVRI-OAQYLSRUSA-N 303.358 3.155 30 40 DGEB Cc1c(C(=O)N[C@]2(C#N)CCSC2)cccc1-c1ccccn1 95438236 NUJZUCQEDMIDGY-SFHVURJKSA-N 323.421 3.186 30 40 DGEB Cc1cnc(N2CCCN(Cc3ccc(C#N)cc3)CC2)s1 97108517 QPSDMOSWFVTSCL-UHFFFAOYSA-N 312.442 3.036 30 40 DGEB CC[C@@H]1/C(=N\O)C2=C(CCCC2=O)N2CCc3ccccc3[C@H]12 100741663 ZXXUVWCAVSYNCH-SDNDWZSWSA-N 310.397 3.463 30 40 DGEB biogenic Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3C[C@@H]2[C@H]2CCC[C@H]32)cc1 103055207 BJHBZRDDQMLIRC-FEGSMEKLSA-N 318.442 3.085 30 40 DGEB N#Cc1c(OCc2ccccc2)nn(Cc2ccc(F)cc2)c1N 225842779 VPJRJHHXICOPST-UHFFFAOYSA-N 322.343 3.103 30 40 DGEB Cc1ccc(C)c(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)c1 256046149 DBPVHBKTQGQPET-UHFFFAOYSA-N 317.396 3.392 30 40 DGEB C=C(CC/C=C(\C)CO)[C@H]1CC=C(CO)[C@H](OC(=O)C(C)C)C1 2332241405 FQJGXTPECJIWBM-NSCIGHAJSA-N 322.445 3.158 30 40 DGEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1c2ccccc2C[C@H]1C 7441569 ACRVGYHVHSRDLM-KGLIPLIRSA-N 306.365 3.303 30 40 DGEB CN(CC(=O)N(C)C(C)(C)C#N)c1ccc(C(C)(C)C)cc1 59932253 APOLGVBMPSKPJH-UHFFFAOYSA-N 301.434 3.181 30 40 DGEB CCOc1ccccc1OCCC(=O)Nc1cccc(C#N)c1 3292634 OLBNLXLAVHYHAC-UHFFFAOYSA-N 310.353 3.365 30 40 DGEB Cc1ccc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1 3220745 SCNQRICOMZMIBC-UNOMPAQXSA-N 307.417 3.163 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N/c3cccc(O)c3)oc12 12636729 WAOVDDALWOLVSW-VZCXRCSSSA-N 320.348 3.198 30 40 DGEB Cc1c(OC(=O)N(C)C)ccc2c1O/C(=C\c1ccco1)C2=O 5443134 DZIWDGUVHPZHRN-ZROIWOOFSA-N 313.309 3.265 30 40 DGEB Cc1c(/C=C/c2ccc(C(F)(F)F)cc2)n[nH]c(=O)c1C#N 7123592 DPOVOMFCFQSSES-QPJJXVBHSA-N 305.259 3.139 30 40 DGEB CN1CCc2nc(SCC#N)c(C#N)c(-c3ccccc3)c2C1 19889356 AWYSFCULJYWIKH-UHFFFAOYSA-N 320.421 3.224 30 40 DGEB Cc1cc(NC(=O)c2cccc(C#N)c2)n(Cc2ccccc2)n1 28240945 JSHGCSMUCXJRIK-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB N#C[C@@H](C(=O)c1ccc(Br)o1)c1ccc(F)cn1 78984901 JBIGUFAJJOUYTB-MRVPVSSYSA-N 309.094 3.066 30 40 DGEB COc1ccc(CN/N=C(\C)c2ccc(C#N)cc2)cc1OC 216059103 TTWKEOCHNZSSBG-FYJGNVAPSA-N 309.369 3.089 30 40 DGEB Cc1cccc(Cc2nn(Cc3ccc(F)cc3)c(N)c2C#N)c1 225842623 ZLVFASKOTGPSLM-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB COc1cccc(/C=C2\Oc3cc(C)cc(O)c3C2=O)c1OC 11865207 OQQQRXJYBPAXLP-DHDCSXOGSA-N 312.321 3.334 30 40 DGEB biogenic CCOC(=O)[C@@H](C)Sc1nc2cc(OC)ccc2cc1C#N 410813 CYOFTDQIPKNOOE-SNVBAGLBSA-N 316.382 3.159 30 40 DGEB N#Cc1c(F)cccc1N1CCC(OC[C@@H]2CCCCO2)CC1 79021956 XAIYZGNQHRLGEI-HNNXBMFYSA-N 318.392 3.252 30 40 DGEB COc1ccc(Cn2c(-c3ccccc3)ccc(C#N)c2=O)cc1 1402919 HUWAINKVKGTEKC-UHFFFAOYSA-N 316.360 3.444 30 40 DGEB CC(C)c1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 4901661 AVOGDQXAQXMETH-HNNXBMFYSA-N 311.337 3.269 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3CCCC[C@H]23)cc1 4963241 DMMBEHSEYHPDKW-RNHPBGAISA-N 306.431 3.230 30 40 DGEB C=CCN(CC=C)S(=O)(=O)c1cccc(C(F)(F)F)c1 57427959 GPZDTHXKOXJJES-UHFFFAOYSA-N 305.321 3.068 30 40 DGEB CCN1CCN(c2ccc3nc(NN=C(C)C)sc3c2)CC1 57332249 QZYMLZUEJSTTDB-UHFFFAOYSA-N 317.462 3.246 30 40 DGEB CCn1c(=O)c(/C=N/c2ccc(O)c(C)c2)c(O)c2ccccc21 104835030 VNDFTUFIMVEBDV-RGVLZGJSSA-N 322.364 3.492 30 40 DGEB C=CCNC(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 69367124 QJNGKQGAZUUXJE-CQSZACIVSA-N 312.373 3.159 30 40 DGEB COc1cccc(/C=N/c2cccc(F)c2)c1O[C@@H](C)C(=O)O 409245370 RSNRXZYGJNEUQK-VSMYLPJWSA-N 317.316 3.437 30 40 DGEB CC(C)N(CC#CCNC(=O)Cc1ccccc1Cl)C(C)C 75164493 MVWMAUWVKIBEES-UHFFFAOYSA-N 320.864 3.121 30 40 DGEB CS[C@H]1CCC[C@@H]1N(C)CCC(=O)Nc1ccccc1C#N 72896374 GMAUTBLCPQHLID-HOTGVXAUSA-N 317.458 3.103 30 40 DGEB Cn1nccc1/C=C1\C(=O)/C(=C/c2ccnn2C)CC[C@@H]1C1CC1 267311089 LUQMDFAYKACOTI-OVJRESTGSA-N 322.412 3.010 30 40 DGEB C#CCOc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1 208817233 AKANOWPCTZISDN-GHRIWEEISA-N 303.317 3.043 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1NCCCOCc1ccccc1 30777347 XEAVYEJOGLXOKE-UHFFFAOYSA-N 311.341 3.485 30 40 DGEB C[C@@H](Oc1ccc(C(=O)/C=C/c2ccsc2)cc1)C(=O)O 16390652 VMTNMAMKGVBLLH-HVUAZKLTSA-N 302.351 3.496 30 40 DGEB C=CC[C@@H]1S/C(=N\N=C/c2ccc(C(C)C)cc2)NC1=O 5010277 OQZWGPIJDFHVDN-XGHPXPSOSA-N 301.415 3.308 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1Cl 5382173 XYWVDNIAXJCWMI-LFIBNONCSA-N 308.790 3.043 30 40 DGEB N#Cc1cc(Br)ccc1NCc1ncccc1F 97083952 AISVMGZHUVHLAT-UHFFFAOYSA-N 306.138 3.467 30 40 DGEB CCCC[C@H](ON=C(C)C)C(=O)N1CCC(N2CCCC2)CC1 95468842 LRKOPKCRTRRWSL-KRWDZBQOSA-N 323.481 3.044 30 40 DGEB C=CCNS(=O)(=O)c1ccc(OCCCC)c2ccccc12 36638828 PEBXIPDFVGXIOJ-UHFFFAOYSA-N 319.426 3.483 30 40 DGEB CCn1nc(C)c2c(C(=O)Nc3ccc(C#N)cc3)cc(C)nc21 32611518 WHNOJOVXEOLQEP-UHFFFAOYSA-N 319.368 3.192 30 40 DGEB C#CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 73640219 LUKLIQCUIUODOB-UHFFFAOYSA-N 305.673 3.298 30 40 DGEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1csc(C)n1)C2 96039606 PVCLIQFSKOWKLJ-IAGOWNOFSA-N 322.474 3.025 30 40 DGEB C#Cc1cccc(N(CC)Cc2nnc(-c3ccccc3)n2C)c1 103145641 POZDHAYQYADDFA-UHFFFAOYSA-N 316.408 3.490 30 40 DGEB N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1 1775974880 VGJWUFNQSQQMSD-UHFFFAOYSA-N 315.380 3.242 30 40 DGEB C[C@H]1C[C@H](C)CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C1 7811970 LUSYUOQSMYBSMD-RYUDHWBXSA-N 317.458 3.025 30 40 DGEB COc1ccc2[nH]cc(CCNc3ccc(N)cc3C#N)c2c1 20135045 KNFHZFHDIDKRMX-UHFFFAOYSA-N 306.369 3.285 30 40 DGEB C=CCNc1nc(-c2ccc(CCNC(C)=O)c(F)c2)cs1 30446863 XBOQTMLFIRXUCQ-UHFFFAOYSA-N 319.405 3.226 30 40 DGEB CC1(C)CO[C@@H](c2ccccc2)CN1CCCSCC#N 74990135 VUVWQFOASCCQFC-MRXNPFEDSA-N 304.459 3.485 30 40 DGEB C#CCN(C(=O)c1cc(Cl)c(Cl)[nH]1)c1nccs1 76093755 WJDKNRFERSXLEX-UHFFFAOYSA-N 300.170 3.058 30 40 DGEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(Br)cc1 76236905 KJRSZJCFDMXATO-CYBMUJFWSA-N 323.190 3.008 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H](CCCO)c1ccccc1 77238142 CADIGDGZIQZCRE-MRXNPFEDSA-N 311.341 3.392 30 40 DGEB CC(C)(C)OC(=O)N1CCC[C@@](C=O)(Cc2ccccc2)C1 95919611 RYKZPBCSKYPTSO-GOSISDBHSA-N 303.402 3.445 30 40 DGEB COc1ccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)cc1 198091812 FKNVFFUSLHLLEB-UHFFFAOYSA-N 317.219 3.118 30 40 DGEB COCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 225889171 KFYYTJJJOTWIRS-UHFFFAOYSA-N 307.806 3.393 30 40 DGEB CN(C)CCCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 6669796 YJTRHPBYYHAWHZ-UHFFFAOYSA-N 324.428 3.456 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(F)cc1 7166465 RHGKYMPYJGRJDL-FMIVXFBMSA-N 324.355 3.393 30 40 DGEB CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 20842070 JUQOPQSMECMNRL-UHFFFAOYSA-N 303.431 3.127 30 40 DGEB Fc1cccc(/C=N/n2c(S)nnc2-c2cccs2)c1 28380262 OOYGLBWCERIYFC-OVCLIPMQSA-N 304.375 3.317 30 40 DGEB CCOC(=O)Cc1csc(N/N=C\c2cccc(Cl)c2)n1 31850109 FXYJHCCHBZHIGZ-PXNMLYILSA-N 323.805 3.348 30 40 DGEB Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1 32931552 YKAPKEJTQOQUFF-MDZDMXLPSA-N 309.369 3.049 30 40 DGEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1O 35189682 HLUPEKBTDVNSRL-PXNMLYILSA-N 321.720 3.408 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccccc1C(C)(C)C 40007928 XRFZPKVAVXXPDH-SFHVURJKSA-N 301.434 3.450 30 40 DGEB COc1ccc([C@H](C)NC(=O)c2cccc(C#N)c2)cc1OC 45381338 VMCWNTYEDSDBGC-LBPRGKRZSA-N 310.353 3.066 30 40 DGEB O=C1Cc2cc(C(=O)/C=C/c3ccc4c(c3)CCO4)ccc2N1 58327285 ICJASGIOSXGLPW-ORCRQEGFSA-N 305.333 3.012 30 40 DGEB CCOC(=O)c1cnn(Cc2cc(C#N)ccc2F)c1C(F)F 78995695 HZXVSYDWSZHQPG-UHFFFAOYSA-N 323.274 3.056 30 40 DGEB COC(=O)c1sc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(C#N)c1C 102065574 HIXDZMAKARZQKM-DCAQKATOSA-N 318.398 3.090 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2 103053941 LJOGKLAHLJHLSA-DRXUAVOGSA-N 312.413 3.266 30 40 DGEB N#C[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 218526498 HUQBTTGQIROQLR-OAGGEKHMSA-N 317.797 3.419 30 40 DGEB N#Cc1cc(N)c(N2CCCC2)n1Cc1ccccc1Cl 225864797 YVMOKLUQTIXIOX-UHFFFAOYSA-N 300.793 3.244 30 40 DGEB CC[C@H](CC#N)NC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C 585086307 STDAPIFPOHXLSU-MNOVXSKESA-N 323.359 3.114 30 40 DGEB Cc1nc2ccccc2n1CCNc1snc(Cl)c1C#N 51427615 WHBVDYGRJGWOBG-UHFFFAOYSA-N 317.805 3.438 30 40 DGEB C/N=C1\S/C(=C/c2ccc(N3CCCCC3)cc2)C(=O)N1C 9265321 AKJHMWJJALBNKF-WBZXNMJOSA-N 315.442 3.209 30 40 DGEB O=C1Nc2cc(N3CCCC3)ccc2/C1=N\Nc1ccccc1 43905726 HPIVRLOXBXVIOQ-UHFFFAOYSA-N 306.369 3.055 30 40 DGEB N#Cc1ccc(Cn2nc(-c3ccccc3Cl)ccc2=O)cc1 44890709 APFBFRZQTPHZQS-UHFFFAOYSA-N 321.767 3.484 30 40 DGEB CCOc1cccc(C(=O)/C=C/c2cnc(N3CCCC3)nc2)c1 58250419 VHEHGNWHWUDSCY-CMDGGOBGSA-N 323.396 3.372 30 40 DGEB COc1ccccc1/C=N/OCc1cc(C(C)=O)ccc1OC 3320820 XJMOKICBLLVJGS-YBFXNURJSA-N 313.353 3.457 30 40 DGEB N#Cc1ccc(C(=O)N2CCC(Nc3ccccc3)CC2)cc1 48291861 FVBWWIASGVFTMK-UHFFFAOYSA-N 305.381 3.275 30 40 DGEB COc1ccc(/C=C/C(=O)c2cc(F)ccc2O)c(OC)c1 5047394 RMZSMFSMFKTHAX-QPJJXVBHSA-N 302.301 3.445 30 40 DGEB biogenic Cc1nc(C2=C(N)N(c3cccc(Cl)c3)CC2=O)sc1C 13722456 FOWZENVRIMDVCO-UHFFFAOYSA-N 319.817 3.130 30 40 DGEB C[C@@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1COc2ccccc2O1 4311900 HAHZFCSYJIIQEB-BANARVHJSA-N 312.325 3.242 30 40 DGEB COc1cccc(-c2nc(CN(C)C[C@H](C)C#N)cs2)c1 71824929 RUQPXIWWUASGQI-GFCCVEGCSA-N 301.415 3.410 30 40 DGEB Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N/O)cc1 409224910 MRSZDRRRTPMWDX-GIJQJNRQSA-N 318.760 3.474 30 40 DGEB O=C(O)c1ccc(COc2ccc(Cl)cc2/C=N/O)cc1 409069644 MECSEJXUANHXRI-CAOOACKPSA-N 305.717 3.425 30 40 DGEB COc1cc(/C=N/N=C\c2ccc(F)cc2)cc(OC)c1OC 17025262 GEMCABCPXHKJIM-DIEJBQTFSA-N 316.332 3.305 30 40 DGEB C=CCn1c(SCc2cn3ccccc3n2)nnc1C1CC1 7738164 DSQYENAXJBINII-UHFFFAOYSA-N 311.414 3.282 30 40 DGEB N#Cc1ccc(-c2ccc(OCC(=O)N3CCCC3)cc2)cc1 2617187 RYEILAQALJCSLE-UHFFFAOYSA-N 306.365 3.226 30 40 DGEB CN(CC(=O)Nc1sc2c(c1C#N)CCC2)C1CCCCC1 7786665 AMLLMORKSUSTAG-UHFFFAOYSA-N 317.458 3.311 30 40 DGEB C=C(C)c1cccc(C(C)(C)NC(=O)NCCN2CCCC2)c1 12859545 OCNADYAKPWWBTM-UHFFFAOYSA-N 315.461 3.350 30 40 DGEB Cc1nc(NC(=O)c2ccc(C#N)cc2)sc1SCC#N 44789174 DKVPKEITZYOEAA-UHFFFAOYSA-N 314.395 3.191 30 40 DGEB C=C(C)CN(CC)C(=O)[C@@]12CCC(=O)N1c1ccccc1S2 58591468 YZIIJMYPGSYRTI-KRWDZBQOSA-N 316.426 3.040 30 40 DGEB N#Cc1ccc(CN2CCC[C@@H]2CCCO)c(Br)c1 96496389 QKMGVNDXEOUCNN-CQSZACIVSA-N 323.234 3.058 30 40 DGEB N#C[C@@H](C(=O)NC1CCCC1)C(=O)c1csc2c1CCCC2 102389024 BLYXLDKINCITAZ-CYBMUJFWSA-N 316.426 3.008 30 40 DGEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 224911927 PHPMTQRDNYHJLA-UHFFFAOYSA-N 309.337 3.346 30 40 DGEB Cc1oc(-c2cccs2)nc1C(=O)N(C)C1(C#N)CCC1 58370383 RKCNUZNKHHRFTC-UHFFFAOYSA-N 301.371 3.230 30 40 DGEB CC(Nc1nc(C)cc(Cl)n1)=C1C(=O)c2ccccc2C1=O 2562029 XQDVAKDNGZMSEN-UHFFFAOYSA-N 313.744 3.204 30 40 DGEB Cc1ccc(S(=O)(=O)Nc2sc(C)c(C)c2C#N)cc1 59413140 MCTPDPUSBKAMJE-UHFFFAOYSA-N 306.412 3.346 30 40 DGEB N#Cc1c(Cl)cccc1SCC(=O)NCc1ccccn1 95458233 BDIJGPDMDRERFB-UHFFFAOYSA-N 317.801 3.015 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H](O)c1ccc(Cl)cc1 12539478 PFPCXUUNYIFKSR-HNNXBMFYSA-N 317.732 3.265 30 40 DGEB COc1cc(/C=C2/COc3ccccc3C2=O)cc(OC)c1O 3582466 OGGJVVOCAQVHNF-GHXNOFRVSA-N 312.321 3.068 30 40 DGEB C[C@@H]1CN(S(=O)(=O)CCCCC#N)CC[C@@H]1c1ccccc1 96428472 MJQRRNOAQGGCDS-WBVHZDCISA-N 320.458 3.136 30 40 DGEB Cc1nc(Cc2ccccc2)sc1C(=O)N[C@H](C#N)C1CC1 69841839 ZNEMRRFSFYMJHV-CQSZACIVSA-N 311.410 3.074 30 40 DGEB N#CC1(COC(=O)c2occc2-c2ccccc2)CCOCC1 97056611 JLJQGPOLMLENFX-UHFFFAOYSA-N 311.337 3.424 30 40 DGEB CC(=O)Nc1ccc(/C(C)=N/OCc2cnc(C)s2)cc1 95373514 ITZNZOFPTRPCPA-VCHYOVAHSA-N 303.387 3.351 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccc(O)c1 36618040 KBUYAEXRUGYPDB-QGZVFWFLSA-N 323.348 3.190 30 40 DGEB CCCOc1ccc(NC(=O)C(C)(C)OCCC)c(C#N)c1 225837926 PMNARCCRHPOJQC-UHFFFAOYSA-N 304.390 3.491 30 40 DGEB Cc1cn(-c2ccc(F)cc2)nc1C(O)=Nc1ccncc1C#N 330032397 MMOZIMNVNKZXTA-UHFFFAOYSA-N 321.315 3.223 30 40 DGEB CC(C)N1CC[C@@H](NC(=O)CC#N)[C@H]1c1ccc(Cl)c(F)c1 248611665 XPFKBFBADCNOAA-GDBMZVCRSA-N 323.799 3.033 30 40 DGEB O=C(C[n+]1ccccc1C=NNc1ccccc1)c1ccccc1 5119146 ICLIAWWRBUXSLW-UHFFFAOYSA-O 316.384 3.303 30 40 DGEB C=CCSc1nnc(NC(=O)c2ccc(OCC)cc2)s1 16008409 VBXCFWWLDRHOKA-UHFFFAOYSA-N 321.427 3.467 30 40 DGEB N/N=C/C(=N/Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 100427722 AZBMNJKNLTZGMO-ZLKNSNGMSA-N 318.739 3.074 30 40 DGEB CN(Cc1ccc(F)cc1F)C(=O)NCC#Cc1ccccc1 32802837 PFTJNIDZOQUYHQ-UHFFFAOYSA-N 314.335 3.158 30 40 DGEB COc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)[C@@H]2C#N)cc1 31842 DQGRVONWERQDFW-DLBZAZTESA-N 304.349 3.089 30 40 DGEB O=C(ON(Cc1ccccc1)C(=O)C1C=CC=C1)C1=CCC=C1 1624044 PKYXEDPILXCORJ-UHFFFAOYSA-N 307.349 3.102 30 40 DGEB Cc1ccc(S(=O)(=O)OCC23CCC(CO)(CC2)CC3)cc1 1720583 AYKPBDHJKFUINK-UHFFFAOYSA-N 324.442 3.033 30 40 DGEB N#Cc1cccc(NC(=O)CCc2nc(-c3ccsc3)no2)c1 11372974 APJNSMDDKGBOMQ-UHFFFAOYSA-N 324.365 3.241 30 40 DGEB C=CCNC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N 32117810 HLLHXMSXXYLYPE-UHFFFAOYSA-N 315.320 3.122 30 40 DGEB CN(CCOc1ccccc1F)c1ccc([N+](=O)[O-])cc1C#N 32806482 AEVYBNFJURONBB-UHFFFAOYSA-N 315.304 3.121 30 40 DGEB O=C(/C=C/c1csnn1)c1sccc1Br 58201711 VSXHCTTWNOIOTO-OWOJBTEDSA-N 301.190 3.258 30 40 DGEB N#CCCSc1nnc2c(Cl)cc(C(F)(F)F)cn12 60385887 BGOPMTPKIVUHPV-UHFFFAOYSA-N 306.700 3.407 30 40 DGEB CC(C)Cc1cc(C(=O)N(CCC#N)c2ccc(F)cc2)[nH]n1 72277522 BIRFKRXUTBTPHL-UHFFFAOYSA-N 314.364 3.308 30 40 DGEB C[C@@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 575625275 PJMNEPMSGCRSRC-JCNUMZABSA-N 300.398 3.266 30 40 DGEB N#Cc1c(F)cccc1N1CCN(c2cccc(F)c2C#N)CC1 42099744 GMEREBXGNUPLEU-UHFFFAOYSA-N 324.334 3.035 30 40 DGEB Cc1noc(C)c1CSCC(=O)Nc1ccc(C#N)cc1 23038511 OUSGCLZXUUNJKK-UHFFFAOYSA-N 301.371 3.035 30 40 DGEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 1427430 LISDJFGTPKQELX-GFCCVEGCSA-N 315.325 3.269 30 40 DGEB CN1C/C(=C/c2ccc(O)cc2)C(=O)/C(=C/c2ccc(O)cc2)C1 12619546 XAQZBLNURCESQL-VRNBXGKJSA-N 321.376 3.079 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(-c2nnco2)cc1 3447276 FVMWXTPCCCXOKS-UHFFFAOYSA-N 308.253 3.309 30 40 DGEB COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2O)cc1 16661219 FQJKNTITSYVGRB-RGVLZGJSSA-N 308.341 3.180 30 40 DGEB N#CC1(NC(=O)CCc2ccccc2OC(F)(F)F)CCC1 66633431 HYMAPCKPJQEMEL-UHFFFAOYSA-N 312.291 3.080 30 40 DGEB N#Cc1c(COC(=O)c2ccc3cn[nH]c3c2)cn2ccccc12 84606666 XZSCPQKOWVUXQB-UHFFFAOYSA-N 316.320 3.044 30 40 DGEB CCCc1onc(C)c1/C(O)=N/S(=O)(=O)[C@H](C)CC(C)C 95407454 RJRWPYFXFBHYOZ-SNVBAGLBSA-N 316.423 3.005 30 40 DGEB COc1cc(OC)c(NC(=O)C2(C#N)CCCCC2)cc1F 79070000 GORNIXYARBBEQY-UHFFFAOYSA-N 306.337 3.255 30 40 DGEB CN1CC=C(CNc2c(C#N)cnc3c(Cl)cccc23)CC1 563036546 JFRVZMADXZZECP-UHFFFAOYSA-N 312.804 3.434 30 40 DGEB C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 48664597 QGBWMNILLJRXFJ-QMTHXVAHSA-N 312.822 3.069 30 40 DGEB CSc1ccc(O[C@H](C)C(=O)[C@H](C#N)c2ccccn2)cc1 96420361 VHIOBPDQTUSHRJ-IUODEOHRSA-N 312.394 3.447 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1 642881984 PCMPZYJRXHPAOP-GFCCVEGCSA-N 309.215 3.231 30 40 DGEB C=C(Br)Cn1cnc2c(oc3ccccc32)c1=O 48834080 WVUXLWIDHCWTJN-UHFFFAOYSA-N 305.131 3.051 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)C#Cc2ccccc2)cc1C 95461483 SGYWJLJBBMNTRL-UHFFFAOYSA-N 313.378 3.000 30 40 DGEB N#C[C@H](COC(=O)c1cccc2ncccc12)Cc1ccco1 95463423 VBNRZKNZJOQJGA-CYBMUJFWSA-N 306.321 3.367 30 40 DGEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)Nc1nonc1N2 72461830 YEJOEJPBGLKOFY-ZDUSSCGKSA-N 316.748 3.309 30 40 DGEB CCc1cc(C#N)c(NC(=O)c2cc(C3CC3)n(C)n2)s1 610225335 MXQLQCZWKSNJJG-UHFFFAOYSA-N 300.387 3.045 30 40 DGEB COc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12 191246 QZLYNPNGGSSLHE-UHFFFAOYSA-N 309.350 3.429 30 40 DGEB C[C@H](NC(=O)COc1ccccc1C#N)c1ccccc1Cl 4847021 XQUZZJLUBIGYMV-LBPRGKRZSA-N 314.772 3.468 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1 6320068 QUDZMCAYLAXZNA-NYYWCZLTSA-N 323.392 3.428 30 40 DGEB C=CCn1cc(OC(C)=O)c2c1nc(C)n1c3ccccc3nc21 13210994 VUHXGMHBNDIVQV-UHFFFAOYSA-N 320.352 3.257 30 40 DGEB O=C(/C=C\c1ccc2c(c1)OCCO2)c1cc(F)ccc1O 33376614 OHWZIIALEMARKC-RJRFIUFISA-N 300.285 3.199 30 40 DGEB N#Cc1ccc(C[n+]2ccc(C(=O)c3ccccc3)cc2)c(F)c1 54359621 UMUQLHRKMBJGJM-UHFFFAOYSA-N 317.343 3.264 30 40 DGEB N#Cc1ccsc1C(=O)Nc1cnn(-c2ccccc2F)c1 88252451 OTWIBYWWOCOFFA-UHFFFAOYSA-N 312.329 3.197 30 40 DGEB C#CC[C@H](NCc1cc(OC)c2c(c1)OCCO2)c1ccccc1 89426681 LISFMIXEAXWQAL-KRWDZBQOSA-N 323.392 3.321 30 40 DGEB Cc1cn2c(/C=C3/Oc4cc(O)ccc4C3=O)c(C)nc2s1 96930474 LIVFOYOQTDJEEM-MKMNVTDBSA-N 312.350 3.334 30 40 DGEB C/C(=N\C1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O 100313507 TWCZNZPCGWUIJT-RQZCQDPDSA-N 312.398 3.055 30 40 DGEB C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118917965 BELMMVQURWCUAR-MRGDDNICSA-N 316.441 3.016 30 40 DGEB CC[C@H](C)NC(=O)CSc1nc2ccc(C)cc2cc1C#N 416723 ZKNIKVFUFDGRCU-LBPRGKRZSA-N 313.426 3.422 30 40 DGEB N#Cc1ccc(COC(=O)CCC(=O)c2cccs2)c(F)c1 11298149 QWIFQFYQLFKNFA-UHFFFAOYSA-N 317.341 3.465 30 40 DGEB CCCCCCCCCCNCC(=O)N(CCC#N)CCC#N 100934070 IFECWBOVYJZSFZ-UHFFFAOYSA-N 320.481 3.373 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C1/Cc2ccccc2C1=O 104238810 FCMOCFYXRQEDFO-QINSGFPZSA-N 310.740 3.397 30 40 DGEB CCc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1 20191934 RJWJGPVVPMJJAS-UHFFFAOYSA-N 301.371 3.301 30 40 DGEB CC(C)CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1 3248614 AHTPVCUAPFZWBT-CXUHLZMHSA-N 322.455 3.306 30 40 DGEB COc1ccc(CSc2nc(C)nc(C)c2C#N)cc1F 12780378 RASHWTSCUAVHDO-UHFFFAOYSA-N 303.362 3.405 30 40 DGEB O=S(=O)(/N=C(\O)COC1CCCC1)c1ccc(Cl)s1 48461197 JWCJIHGSIVWYQG-UHFFFAOYSA-N 323.823 3.006 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 4649463 SWUJZPBOVFEUQT-FEBSWUBLSA-N 324.424 3.173 30 40 DGEB C=CCn1c(N)nnc1SCc1ccc(OC(C)C)cc1 69591132 RRBRVURASKWJKY-UHFFFAOYSA-N 304.419 3.126 30 40 DGEB CC[C@](C)(C#N)NC(=O)/C=C/c1csc(Br)c1 76016666 XDYILSYDTUNVDG-ZYOFXKKJSA-N 313.220 3.332 30 40 DGEB N#Cc1ccccc1Oc1ccccc1C(=O)Nc1nncs1 97046747 WXPRPOCCWDVBTF-UHFFFAOYSA-N 322.349 3.454 30 40 DGEB NC(=O)CCn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 408621541 MQFAVOMOKIBKEP-ZHACJKMWSA-N 318.376 3.413 30 40 DGEB C/C(=C\C(O)=N\S(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C 76759139 QGCJKTRCXNADGG-PKNBQFBNSA-N 306.387 3.196 30 40 DGEB COc1ccc(-c2nc(-c3ccccc3)nc(N)c2C#N)cc1 95101156 XBGNFLPGDLHQJF-UHFFFAOYSA-N 302.337 3.273 30 40 DGEB C[C@H]1CCN(C(=O)c2ccc(C#N)cn2)[C@H]1c1cccc(F)c1 96445554 FMDVKICCDZBBPX-YVEFUNNKSA-N 309.344 3.316 30 40 DGEB COC(=O)[C@@H](NCc1cccc(C#N)c1)c1ccccc1Cl 96410396 DDCZQHTZDVUWCV-INIZCTEOSA-N 314.772 3.216 30 40 DGEB Cn1c(SCc2ccccc2C#N)nc2ccccc2c1=O 6223823 YIMVDMQRMCRMCG-UHFFFAOYSA-N 307.378 3.097 30 40 DGEB N#Cc1ccccc1C[C@@](O)(c1ccccc1)c1ccccn1 1562873 WUBKGPRADARSFF-HXUWFJFHSA-N 300.361 3.432 30 40 DGEB N#Cc1ccc(NC(=O)CNc2ccc(OC(F)F)cc2)cc1 29397090 QVUYUVSVUWEFJO-UHFFFAOYSA-N 317.295 3.210 30 40 DGEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4F)cnc3c2c1 499336 CBAZNNGVWADXSW-ZVBGSRNCSA-N 320.327 3.208 30 40 DGEB COc1ccc([C@@H](C)Sc2ncc(C#N)c(N)n2)cc1Cl 69740102 SUWHRIRCAADRHP-MRVPVSSYSA-N 320.805 3.446 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 25103933 ZSNGOVLQYHXIBN-MSOLQXFVSA-N 308.356 3.459 30 40 DGEB COc1cc(C[C@H](C#N)C(=O)Nc2cc(C)cc(C)c2)ccc1O 57523401 RFOZBJRDBVWVHD-OAHLLOKOSA-N 324.380 3.339 30 40 DGEB N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccco1 4154996 QJLDLTHYQGJTQG-GXFFZTMASA-N 306.277 3.027 30 40 DGEB C#CCN(C(=O)[C@@H](C)OC1CCCCCC1)c1nccs1 83888363 FSPDFSDGAIHVBK-CYBMUJFWSA-N 306.431 3.237 30 40 DGEB N#Cc1ccc(NCCc2nc(-c3ccco3)n[nH]2)cc1Cl 89797910 IBPKUIJZDUNMAI-UHFFFAOYSA-N 313.748 3.244 30 40 DGEB CN(Cc1ccccc1)c1nn(-c2ccc(Cl)cc2)nc1C#N 256046984 JLGUQKPVRUTELL-UHFFFAOYSA-N 323.787 3.429 30 40 DGEB N#Cc1ccccc1OCc1ccc(C(=O)NCc2ccco2)o1 48167034 FNTUKEDDCLYOOP-UHFFFAOYSA-N 322.320 3.253 30 40 DGEB Cc1ccc(C[C@H](C#N)Sc2nncn2Cc2ccco2)cc1 58327082 JZNUDNJUHBFXKC-MRXNPFEDSA-N 324.409 3.455 30 40 DGEB O=C1Nc2c(Cl)cccc2/C1=N/c1ccc(C(=O)O)cc1 5678468 SHTOFORONMGWRU-UHFFFAOYSA-N 300.701 3.111 30 40 DGEB N#Cc1ccc(NC(=O)COc2ccc(F)cc2Cl)cc1 7107773 HDAVFCIOBWIABL-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB C#CCN(Cc1ccco1)C(=O)Cc1c(F)cccc1Cl 58440811 NRRVVGFUBNIAAK-UHFFFAOYSA-N 305.736 3.277 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccccc1C(F)(F)F 8980730 FNZWVNJZKZTYJE-CQSZACIVSA-N 314.307 3.139 30 40 DGEB Cc1cn2c(/C=C/C(=O)[C@@H](C#N)c3ccccn3)c(C)nc2s1 89702074 LROQSOUXGXXHFZ-YBJDMEARSA-N 322.393 3.297 30 40 DGEB CCc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218563619 GKKDPBNEYMGFPU-SQNIBIBYSA-N 311.406 3.328 30 40 DGEB COc1cc(C#N)ccc1OCCSCc1cc(C)no1 77411493 ADFMGZPOVGAIOL-UHFFFAOYSA-N 304.371 3.176 30 40 DGEB N#Cc1cccc(C(=O)N2CCC[C@H]2CC(=O)c2ccccc2)c1 85491407 DSOBBXRDWIFJGE-SFHVURJKSA-N 318.376 3.436 30 40 DGEB C[C@@H](OC(=O)c1ccc(-n2cnnc2)cc1)c1cccc(C#N)c1 96404500 XARVWDCXZRDPBK-CYBMUJFWSA-N 318.336 3.057 30 40 DGEB CCN(Cc1ccccc1)c1nn(-c2ccccc2C)nc1C#N 256046085 CPJGJDMQJXIZBV-UHFFFAOYSA-N 317.396 3.474 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2c(O)ccc3ccccc23)nc1 6045827 HGHRJXYLWZISLR-VCHYOVAHSA-N 308.297 3.295 30 40 DGEB CCCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C 16807569 WESCYZUYEXBDMQ-UHFFFAOYSA-N 313.397 3.405 30 40 DGEB N#Cc1cccc(C(=O)NCC2(c3ccccc3)CCOCC2)c1 38591756 TVZPZPNEXPCOGR-UHFFFAOYSA-N 320.392 3.036 30 40 DGEB C=CCNC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1 13568879 SGXFMNJRLXQMFP-UHFFFAOYSA-N 318.380 3.159 30 40 DGEB CCc1nc(NC(=O)[C@H](C)Oc2ccccc2C#N)sc1C 40142623 HQNZSHZJNBBYPM-JTQLQIEISA-N 315.398 3.292 30 40 DGEB COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccc(OC)cc1)O2 429848 ZCBCTXMTRVPDRE-CXUHLZMHSA-N 310.305 3.098 30 40 DGEB biogenic,in-vitro O=C1CCCC/C1=C(\Br)I 5566694 MCOGFXOCYOJSND-ALCCZGGFSA-N 314.948 3.171 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1ncccc1Cl 11033900 MDSOMTHSFSBOSL-QMTHXVAHSA-N 311.838 3.270 30 40 DGEB Cc1ccc(OCC(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1 12575613 GXILBFNDECHAGA-OAHLLOKOSA-N 319.364 3.137 30 40 DGEB COc1ccc(OC)c(CNc2ccc(C#N)cc2[N+](=O)[O-])c1 24212198 BPTYHVGHRCXKFZ-UHFFFAOYSA-N 313.313 3.096 30 40 DGEB C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2F)C1 225866216 HXJRKFAAPGKVLM-ZDUSSCGKSA-N 312.392 3.366 30 40 DGEB CCOC(=O)c1cnc2c(C#N)c(-c3ccc(C)cc3)nn2c1C 408927394 WMKMFHTZZDPHAX-UHFFFAOYSA-N 320.352 3.062 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C 1569985099 XFBUZQAUNLRYCT-WOHUTOPTSA-N 312.409 3.104 30 40 DGEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccco3)S2)cc1 9329535 KGSRWXSYHTYCIB-LCYFTJDESA-N 300.339 3.180 30 40 DGEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccco1 2063656 VFNZPQYRZCKLTJ-KRWDZBQOSA-N 315.369 3.201 30 40 DGEB C[C@H](Sc1ccc(O)cc1)C(=O)NC1(C#N)CCCCC1 58277386 QWGYWQVPANEFLG-LBPRGKRZSA-N 304.415 3.215 30 40 DGEB CC(C)(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 5031674 UZVXRIAPCQUKNH-SECBINFHSA-N 303.749 3.232 30 40 DGEB C[C@H](Sc1nccn1C1CC1)C(=O)Nc1ccccc1C#N 8710097 SYGLZYQPURQZPI-NSHDSACASA-N 312.398 3.209 30 40 DGEB N#Cc1ccc(N2CC[C@@H](OCCCc3ccccc3)C2)nc1 80232816 MCTLYZJVKCUYTQ-GOSISDBHSA-N 307.397 3.181 30 40 DGEB N#Cc1nccnc1N[C@@H](c1cccc(F)c1)c1ccccn1 95980031 UGYOEWNCLAWVRC-INIZCTEOSA-N 305.316 3.084 30 40 DGEB CC/N=C1/S/C(=C/c2cc(Cl)ccc2O)C(=O)N1CC 408929842 OUHKKYFVXLCWGT-LUOFJIKJSA-N 310.806 3.358 30 40 DGEB OC(C#C[C@H]1CC2CCN1CC2)(c1ccccc1)c1ccccc1 33882960 OJEGFDOUTKDUCF-NRFANRHFSA-N 317.432 3.410 30 40 DGEB C=CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1COc2ccccc21 79092897 JPHHFVNBYVFFSY-GOSISDBHSA-N 318.376 3.249 30 40 DGEB Cc1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 13407757 CLPLTEGHNLFZRB-GHRIWEEISA-N 312.285 3.184 30 40 DGEB Cc1cc2c(c(C#N)c1C)NC(=O)CN=C2c1ccccc1F 1592835 GHJBINVHZPQQJN-UHFFFAOYSA-N 307.328 3.104 30 40 DGEB CC(=O)c1c(C)oc(NC(=O)c2ccc(F)c(F)c2F)c1C#N 12295032 WAASAFZBKQQJOM-UHFFFAOYSA-N 322.242 3.332 30 40 DGEB O=C1Nc2ccccc2/C1=N\c1ccc(Cl)c([N+](=O)[O-])c1 12377200 ICHRVPFYRBQJFJ-UHFFFAOYSA-N 301.689 3.321 30 40 DGEB N#Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1 25061349 MIJNIAQMGYGCKO-UHFFFAOYSA-N 309.350 3.451 30 40 DGEB C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])o1 55891246 GWUNOPDOLIWPAT-UHFFFAOYSA-N 316.313 3.025 30 40 DGEB CN(Cc1csc(Br)c1)C(=O)C(C)(C)C#N 44382486 VZJABGMBXNTWLV-UHFFFAOYSA-N 301.209 3.019 30 40 DGEB COc1cc(N2CCOCC2)ccc1/C=N/c1cccc(F)c1 409238837 LMILJDFAWXHMDP-DEDYPNTBSA-N 314.360 3.422 30 40 DGEB Cc1cccc2sc(NC(=O)COc3ccccc3C#N)nc12 3558969 FRDKNGKLSYLLPS-UHFFFAOYSA-N 323.377 3.494 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)Nc1ccc(-c2csnn2)cc1 78522332 XBIKIHCHKUUFCL-LLVKDONJSA-N 315.402 3.219 30 40 DGEB CC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225791245 KGYHPLJOEJWDKW-QGZVFWFLSA-N 304.390 3.347 30 40 DGEB CC(C)c1ccc2c(c1)[C@@H](N/C(O)=N/[C@@H]1CCO[C@@H]1C)CC2 330208697 GYFRZDSGQWMATG-JLZZUVOBSA-N 302.418 3.478 30 40 DGEB N#CCSc1ncnc2c1cnn2-c1cccc(Cl)c1 4341714 WPBITOSMKPUDRU-UHFFFAOYSA-N 301.762 3.085 30 40 DGEB Cc1ccc2cc(C#N)c(SCC(=O)NC(C)(C)C)nc2c1 416736 FPZFPVFEEVXOBM-UHFFFAOYSA-N 313.426 3.422 30 40 DGEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1O 6622424 QEVFRGTVFJEXSO-FBCYGCLPSA-N 311.263 3.261 30 40 DGEB C=CCn1c(C)nnc1SCCC(=O)Nc1ccccc1F 48325250 IKGNJGPRBYQKDC-UHFFFAOYSA-N 320.393 3.033 30 40 DGEB CCOc1cc2c(cc1/C=N/OCc1ccccc1C#N)OCO2 408595147 KSKZVMXVQQKSOM-KEBDBYFISA-N 324.336 3.236 30 40 DGEB CC(=O)Nc1ccc(/C=N/Nc2nncc3ccccc23)cc1 5119679 KMJUJNFLGSNUTF-VCHYOVAHSA-N 305.341 3.034 30 40 DGEB CC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O 5442699 LWRPECYFYIXTKO-IUXPMGMMSA-N 312.296 3.410 30 40 DGEB biogenic COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccco2)C1=O 4703150 CQMVHRGLTDREFS-LFIBNONCSA-N 323.348 3.465 30 40 DGEB N#Cc1ccc(OC2CCN(C(=O)Nc3cccnc3)CC2)cc1 69581539 KMXYJWOBSHTNCG-UHFFFAOYSA-N 322.368 3.029 30 40 DGEB C=CCNc1nnc(SCc2nccn2C(F)F)s1 9157102 BSGRVHHTEHPEDY-UHFFFAOYSA-N 303.363 3.020 30 40 DGEB C[C@H](Nc1ccc(Oc2cccc(C#N)c2)cc1)C(=O)NC1CC1 89448716 XJJXWMIKQXNVEC-ZDUSSCGKSA-N 321.380 3.430 30 40 DGEB C=CCN1C(=O)N/C(=C/c2c(OCC)ccc3ccccc23)C1=O 409140549 FKQPRUASNGYWMX-FOWTUZBSSA-N 322.364 3.317 30 40 DGEB N#CCCN(CCC#N)C(=O)c1cc2c(s1)CCCCC2 69741429 NPTQZXHNXWGWNM-UHFFFAOYSA-N 301.415 3.287 30 40 DGEB C=CCNC(=S)Nc1ccc(N2C[C@@H](C)C[C@@H](C)C2)nc1 223919869 GVMVSWLJWAPZJX-BETUJISGSA-N 304.463 3.036 30 40 DGEB C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc2c(c1)OCCO2 1093407 DNJCFUUHVFQKLW-XSFVSMFZSA-N 324.380 3.045 30 40 DGEB COc1cccc(C(=O)C[n+]2cccc3cc(OC)ccc32)c1 5918561 CRLIHULHNCMLQZ-UHFFFAOYSA-N 308.357 3.027 30 40 DGEB COc1ccc(C(=O)Sc2nc(C)ccc2C#N)cc1OC 5587796 OVWVKNWALPUJFD-UHFFFAOYSA-N 314.366 3.211 30 40 DGEB C#CCn1/c(=N/C(=O)c2ccco2)sc2cc(Cl)ccc21 100875228 AQZGXARWZGXOEO-ICFOKQHNSA-N 316.769 3.324 30 40 DGEB COc1ccc(NC(C)=C2C(=O)c3ccccc3C2=O)cc1OC 499348 SOZIVBKUBWKUID-UHFFFAOYSA-N 323.348 3.469 30 40 DGEB CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@@H](C)c1ccc(F)cc1 53088141 IICWJOFODBBTAH-SCLBCKFNSA-N 317.408 3.017 30 40 DGEB N#Cc1nc(-c2cccnc2)oc1N1CCc2ccccc2C1 35672202 PCSGVXCMJZOUAD-UHFFFAOYSA-N 302.337 3.171 30 40 DGEB CCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1 3357487 SGPNPGGJQRUFEI-CYBMUJFWSA-N 323.348 3.385 30 40 DGEB CC(C)C[C@H](C#N)NC(=O)CCCOCCc1ccccc1 69563114 BNUADYJNYVVVBS-QGZVFWFLSA-N 302.418 3.080 30 40 DGEB COc1ccc(C(=O)/C=C2/Nc3ccc(C)cc3NC2=O)cc1 77024269 FWMNPIJJQVTIAW-MHWRWJLKSA-N 308.337 3.134 30 40 DGEB COc1ccc(/C(C)=N\Nc2nc3ccccc3[nH]2)cc1OC 38204210 GXJYIOZSBAJANT-JAIQZWGSSA-N 310.357 3.416 30 40 DGEB C/C(=C\C(O)=N\S(=O)(=O)Cc1ccccc1C#N)C(C)(C)C 76759437 YDCLAVCFMGCTJA-FMIVXFBMSA-N 320.414 3.337 30 40 DGEB N#C[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225661856 HXKLOWPCSSYPHX-BZUAXINKSA-N 317.797 3.419 30 40 DGEB Cc1ccc(Cc2nn(Cc3ccc(F)cc3)c(N)c2C#N)cc1 225842636 CIZBONWNNFPSJP-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CO[C@@](C)(C(=O)Nc1ccc(OC(C)C)c(C#N)c1)C1CC1 225812587 LBZBRVPJVRLQCY-QGZVFWFLSA-N 302.374 3.099 30 40 DGEB C=CCN1CCCC12CCN(C(=O)c1ccc(F)cc1)CC2 96159380 YYOOUKMSMKTWRF-UHFFFAOYSA-N 302.393 3.082 30 40 DGEB N#CCC1(COC(=O)c2sccc2Br)CC1 96442788 SBLSOBQRANKXKW-UHFFFAOYSA-N 300.177 3.361 30 40 DGEB N#Cc1ccccc1NC1CCN(CCc2ccncc2)CC1 584906615 HRTXUOXGXIMBME-UHFFFAOYSA-N 306.413 3.072 30 40 DGEB CC1CCN(c2nn(-c3ccc(Cl)cc3)nc2C#N)CC1 256046004 CDUGZOYJXDBIBU-UHFFFAOYSA-N 301.781 3.029 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N\O 4073559 FLBWMUIIUICDFG-NPQOUYBPSA-N 310.397 3.463 30 40 DGEB biogenic S=C(N/N=C\c1ccco1)NC12CC3CC(CC(C3)C1)C2 17189007 ITGYCJJRFKQABH-YVLHZVERSA-N 303.431 3.046 30 40 DGEB C[C@H]1CN/C(=N/c2ccccc2/N=C2/NC[C@@H](C)S2)S1 5530257 UHGYHTYYXRURLK-AOOOYVTPSA-N 306.460 3.111 30 40 DGEB Cc1ccc([C@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 2601634 SPLHULVUOGQYMF-OAHLLOKOSA-N 300.427 3.157 30 40 DGEB Cc1ccc(O[C@@H](C)/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1 36714118 GZVKOIJGRVRXJN-QMMMGPOBSA-N 314.267 3.187 30 40 DGEB CCOc1ccc(-c2nnc(/N=C3\CCCCCN3)o2)cc1 2659804 INPNMBZFXUQZPZ-UHFFFAOYSA-N 300.362 3.329 30 40 DGEB O=C(/C=N/Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 3668290 LIHNYSYMUCLIOW-KPSZGOFPSA-N 316.176 3.486 30 40 DGEB Cc1sc(NC(=O)c2ccccc2[N+](=O)[O-])c(C#N)c1C 4554536 VHBNHGKVMDLOEZ-UHFFFAOYSA-N 301.327 3.397 30 40 DGEB CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)C2=C(CCCC2=O)N1 19867303 QMOASCGNEAZHLK-KRWDZBQOSA-N 315.369 3.199 30 40 DGEB CCOc1cc(Cl)c(C#N)cc1I 1565504707 BGIAYLUOAPLQAH-UHFFFAOYSA-N 307.518 3.215 30 40 DGEB C[C@@H](Cc1ccc(Cl)cc1Cl)/C(O)=N/S(C)(=O)=O 78657722 YVEGCNHPFXQYFC-ZETCQYMHSA-N 310.202 3.088 30 40 DGEB CCOC(=O)c1ccc(-n2c(C)cc(C(=O)CC#N)c2C)cc1 85396868 XORUIHBMYKZLDZ-UHFFFAOYSA-N 310.353 3.367 30 40 DGEB C=CCN1CCC[C@]12CCCN(C(=O)CCc1ccccc1)C2 96214753 DQPFKLYSKUJRRE-FQEVSTJZSA-N 312.457 3.262 30 40 DGEB CSc1ccc(O[C@H](C)C(=O)[C@@H](C#N)c2ccccn2)cc1 96420359 VHIOBPDQTUSHRJ-DOMZBBRYSA-N 312.394 3.447 30 40 DGEB Cn1c(C(=O)/C=C/c2cnc(C(C)(C)C)nc2)cnc1Cl 585135877 HGZBSWFHBYZJDG-AATRIKPKSA-N 304.781 3.057 30 40 DGEB N#Cc1cnc(NC(=O)c2ccc3c(c2)CCCCC3=O)s1 585137038 FKTNFIFFUVXBLN-UHFFFAOYSA-N 311.366 3.176 30 40 DGEB COc1ccc(C2=C[C@@H](c3ccccc3)[C@@H](C#N)C(N)=N2)cc1 6145736 UIEZZNHJFNGUSI-DLBZAZTESA-N 303.365 3.330 30 40 DGEB C=CCNCc1cc(Br)c(OCC)c(OC)c1 8253336 LRWIBRILWHXFAT-UHFFFAOYSA-N 300.196 3.132 30 40 DGEB CSC(/N=C\N(C)C)=N/N=C\c1c(F)cccc1Cl 104244961 LDGWMPWHYWHBNU-VIIISQLDSA-N 300.790 3.122 30 40 DGEB CC(C)N1CC(=O)N(/N=C/c2ccccc2)[C@H]1c1ccccc1 55116711 LSVZDXSDYBCYDM-XAJRUKRBSA-N 307.397 3.272 30 40 DGEB COc1cccc(/C=C/C(=O)c2ccc(C(=O)O)s2)c1OC 27123221 ZNJKRBHHGIEWJT-VOTSOKGWSA-N 318.350 3.360 30 40 DGEB CC(C)C[C@@H](C#N)NC(=O)CCCOCCc1ccccc1 69563112 BNUADYJNYVVVBS-KRWDZBQOSA-N 302.418 3.080 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(O)/C=C/c2nccs2)cc1C 69918233 NVXHHRAGMFRQDR-AATRIKPKSA-N 322.411 3.119 30 40 DGEB CCc1nc(C#N)c(N/N=C/c2cccc(Br)c2)o1 8782823 KVDUSGNYESZMAZ-LZYBPNLTSA-N 319.162 3.317 30 40 DGEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1c2ccccc2C[C@@H]1C 7441572 ACRVGYHVHSRDLM-KBPBESRZSA-N 306.365 3.303 30 40 DGEB C=CCc1c(C)[nH]c2c(-c3ccccc3OC)c(C)nn2c1=O 9485870 ILSSUCCIJVRWHS-UHFFFAOYSA-N 309.369 3.044 30 40 DGEB C#CCOc1cc(F)ccc1NC(=O)c1ccc2c(c1)COC2 78874741 PUVQQJHOMFYATQ-UHFFFAOYSA-N 311.312 3.120 30 40 DGEB N#Cc1cc(F)c(N[C@@H]2CCO[C@]3(CCSC3)C2)c(F)c1 95971033 MGTYLCNVRSROAV-IAQYHMDHSA-N 310.369 3.303 30 40 DGEB CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 33286381 KABAYORTKJBSTJ-PTNGSMBKSA-N 323.348 3.438 30 40 DGEB O=C[C@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 225635082 KYQFFJVSFRZRSP-ARFHVFGLSA-N 320.797 3.095 30 40 DGEB COc1cc(/C=C/C(=O)c2cc(F)ccc2O)cc(OC)c1O 16159383 HGASVACQEFKUBG-HWKANZROSA-N 318.300 3.150 30 40 DGEB COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)O)C1=CC2=O 1609705 YOSXOPHJNATZRK-MSOLQXFVSA-N 300.354 3.350 30 40 DGEB C#CCOc1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 8570564 YKZSOZHLXNMWAO-UHFFFAOYSA-N 321.292 3.324 30 40 DGEB C=CCN1C(=O)/C(=C\c2cccc(OCC)c2)SC1=S 1136681 SEUPKDXKNJPZMN-JLHYYAGUSA-N 305.424 3.473 30 40 DGEB COc1ccc(CCC(=O)Nc2ccc(C#N)cc2)cc1OC 12812705 MHBFENJJMSTHNQ-UHFFFAOYSA-N 310.353 3.147 30 40 DGEB C/C(=C1\C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCN(c2ccccc2)CC1 3999906 WPNUJHHSMYIADA-KKJHOPATSA-N 310.441 3.328 30 40 DGEB biogenic Cc1cc(NC(=O)CCc2cccc(Cl)c2)n(CCC#N)n1 65610997 AKEBDBUJRGIQJL-UHFFFAOYSA-N 316.792 3.330 30 40 DGEB N#Cc1ccc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)nc1 14309468 MTRRLHQNTBMOGM-CQSZACIVSA-N 303.369 3.214 30 40 DGEB COc1cc(/C=N/Nc2ccc3ccccc3n2)cc(OC)c1O 4868678 ADTOMHIIVVZEKG-YBFXNURJSA-N 323.352 3.404 30 40 DGEB COc1cccc(N2CCC(Nc3ccc(C#N)cn3)CC2)c1 71841027 VMUUSSZWSZEGAK-UHFFFAOYSA-N 308.385 3.043 30 40 DGEB CCCCCCCCNC(=O)Nc1ccc2c(c1)nnn2C 409146332 TUIOIMYUEUMPFO-UHFFFAOYSA-N 303.410 3.450 30 40 DGEB COc1ccc(/C=N/N=c2\cc(C)[nH]c3ccccc23)cc1OC 38889770 AOVDNLAOBMRKNF-UDWIEESQSA-N 321.380 3.428 30 40 DGEB N#Cc1cccc(C(=O)NC[C@H](O)c2cccc3ccccc23)c1 70760945 CTCATPXYWLZINU-IBGZPJMESA-N 316.360 3.175 30 40 DGEB CCCCOc1ccc(NC(=O)[C@@](C)(OC)C2CC2)cc1C#N 225812636 UIRHBMBZHFZQSM-SFHVURJKSA-N 316.401 3.491 30 40 DGEB CCN(CCC#N)C(=O)c1ccc(NC(=O)CC(C)C)c(F)c1 84408801 QTGHMKPNRVTLRY-UHFFFAOYSA-N 319.380 3.186 30 40 DGEB Cc1cc(C)c(C#N)c(NC[C@H](C)N2CCc3ccccc3C2)n1 97205241 VTLYMFGPXVBYFK-INIZCTEOSA-N 320.440 3.429 30 40 DGEB C[C@@H](CNc1ccc(C#N)c(N)n1)c1ccc(C(F)(F)F)cc1 583391625 AJSRTDAIFNUHNU-JTQLQIEISA-N 320.318 3.770 30 40 DGEB O=C(O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 213999262 KDYPHAQTQRXDCD-UHFFFAOYSA-N 319.360 3.188 30 40 DGEB COc1cc(O)c(/C(=N/O)c2ccccc2)cc1Br 5915357 PJQFNTHNBBVAOW-JQIJEIRASA-N 322.158 3.390 30 40 DGEB O=C1CSC(=S)N1/N=C/c1ccc(Cl)c(Cl)c1 16925845 YZZLRGBRYNROGV-YIXHJXPBSA-N 305.211 3.188 30 40 DGEB N#Cc1ccc(CN2CCC[C@H]2C(=O)Nc2ccccc2)cc1 28073203 MYPXPMRZIBNFJU-SFHVURJKSA-N 305.381 3.161 30 40 DGEB N#Cc1cccnc1N1CC(n2c(C3CC3)nc3ccccc32)C1 1775972529 JJNNBEXINBRXOY-UHFFFAOYSA-N 315.380 3.242 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Nc1cccc2c1CCCC2 40005448 VVPAIWVIXZNMPS-LIRRHRJNSA-N 313.445 3.420 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC1(c2ccccc2)CC1 11749830 OAKNZACYJXQGHQ-OAHLLOKOSA-N 320.392 3.174 30 40 DGEB O=C(O)C(=O)/C(=C/c1cccs1)c1ccc2ccccc2n1 32642003 ONRVIXLSPHMFOU-JLHYYAGUSA-N 309.346 3.491 30 40 DGEB N#CCCN(Cc1ccco1)C(=S)NCCc1ccccc1 2623534 ZRHTVJAQPLEJIS-UHFFFAOYSA-N 313.426 3.112 30 40 DGEB N#Cc1ccccc1O[C@@H](C(=O)NC1CC1)c1ccc(F)cc1 12262414 WEFJAYXTIJSEEZ-QGZVFWFLSA-N 310.328 3.096 30 40 DGEB CC(C)NC(=O)Nc1cccc(NC(=O)c2ccc(C#N)cc2)c1 24510056 DMZPRNSYGAEIFQ-UHFFFAOYSA-N 322.368 3.340 30 40 DGEB C[C@]1(/[N+]([O-])=C/c2ccc(Br)cc2)CCCCC1=O 1818267 GJGBNIYRWJKXID-FBKCMUNRSA-N 310.191 3.280 30 40 DGEB Cc1cccc2nc(CNc3ccc([N+](=O)[O-])cc3C#N)cn12 68772299 YGQOOGFMCYIAJG-UHFFFAOYSA-N 307.313 3.035 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)COc1cc(Cl)cc(Cl)c1 6001172 XBTGDXMAFRDJIT-CQSZACIVSA-N 315.200 3.427 30 40 DGEB Cc1nc(S[C@H](C)C(=O)NC2CCCC2)c(C#N)c(C)c1C 8393725 CWMHNWWMBZOLEP-CYBMUJFWSA-N 317.458 3.418 30 40 DGEB C[C@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1 71831070 XOACCHYSIPRFDQ-INIZCTEOSA-N 321.424 3.246 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(N3CCCC3)o2)C(=O)N1CC 408856030 HWDOUVQSGOXSTL-BIXSNLIQSA-N 319.430 3.192 30 40 DGEB N=C1S/C(=C\c2ccccc2O)C(=O)[C@H]1c1nccs1 137703666 XRNXVTIGQZCUOU-NDWBMXITSA-N 302.380 3.267 30 40 DGEB C=C(C)CN(C)C(=O)NC[C@@H]1C[C@@H](C)N(Cc2ccccc2)C1 96497036 CCYGJWAUVXVKBF-AEFFLSMTSA-N 315.461 3.115 30 40 DGEB CCN(CC)c1ccc(/C=N\c2ccc3[nH]c(=O)[nH]c3c2)c(O)c1 16678440 AJFXXOJYMYRVJK-ODLFYWEKSA-N 324.384 3.159 30 40 DGEB N#CC1(c2ccccc2)CCN(c2ncnc3c2CCC3)CC1 1888904000 JNNFHFZWHCXTSA-UHFFFAOYSA-N 304.397 3.027 30 40 DGEB COc1ccc(C(=O)/C(C=O)=N/Nc2cc(C)cc(C)c2)cc1 100338283 CPTAXNAPPKVILT-LVZFUZTISA-N 310.353 3.162 30 40 DGEB NC(=S)N/N=C(/c1ccccc1)c1cccc2ccccc12 6514077 WRSRYBGZBNPZCA-JZJYNLBNSA-N 305.406 3.425 30 40 DGEB N#CC1(C#N)C2=C(CCCC2)N[C@@H](c2ccccc2)C1(C#N)C#N 509754 XJJRDPZLHDKFIL-KRWDZBQOSA-N 313.364 3.226 30 40 DGEB N#Cc1ccc(CNCc2ccc(CN3CCCC3)cc2)cc1 53136773 QVSNQIBAIOBTKH-UHFFFAOYSA-N 305.425 3.444 30 40 DGEB in-vitro O=C(O/N=C1\CCCc2nonc21)c1cccc2ccccc12 59488904 FWSLLIMGZXKXRV-NBVRZTHBSA-N 307.309 3.120 30 40 DGEB Cn1cccc1C1=NN/C(=N\c2cccc(Cl)c2)SC1 23622474 NMIHLTYOVDYTIX-UHFFFAOYSA-N 304.806 3.407 30 40 DGEB N#Cc1ccc(N(C(=O)C[C@@H]2CSCCS2)C2CC2)cc1 89842817 YQTVOAVIMKNEDU-OAHLLOKOSA-N 318.467 3.292 30 40 DGEB C#CCN1CCC(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)CC1 48265030 GXUJICPVZGILMY-INIZCTEOSA-N 312.457 3.332 30 40 DGEB N#Cc1c(COc2ccc(-c3nnco3)cc2)cn2ccccc12 14902702 ASDKDQUXKMTRMD-UHFFFAOYSA-N 316.320 3.440 30 40 DGEB N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)cc1F 7051565 WDOLIOUNGBSJFF-UHFFFAOYSA-N 321.764 3.477 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)CCc1ccccc1 7005017 XZJMXFASVPPNAM-CVEARBPZSA-N 322.408 3.463 30 40 DGEB CC[C@H](Cc1ccccc1)N(CC)C(=O)c1cc(C#N)cn1C 89943665 NTOSXCZFQCBQTQ-QGZVFWFLSA-N 309.413 3.380 30 40 DGEB COc1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1 79031189 IHUDJNONRNRXII-UHFFFAOYSA-N 316.401 3.487 30 40 DGEB C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C)O)[C@H](O)CC1=CC(=O)CC[C@@]13C 82230486 HBNWWAPEFHXKKT-MRGDDNICSA-N 318.457 3.240 30 40 DGEB in-vitro CCOc1ccc(-c2ccc(/C=N/OC(C)=O)o2)c([N+](=O)[O-])c1 85346709 YBHOBZVDPCJYMP-CXUHLZMHSA-N 318.285 3.151 30 40 DGEB CCOC(=O)C1=C[C@@H](C2CC2)c2cc(Cl)c(N)cc2C1=O 255188045 ILFLOMURBOWDNW-VIFPVBQESA-N 305.761 3.102 30 40 DGEB CC(=O)Nc1ccc(/N=C2/C=C(O)C(=O)c3ccccc32)cc1 3149165 QWZZMBWEVJBLDX-SILNSSARSA-N 306.321 3.404 30 40 DGEB Cc1cc(Br)c(F)c(B2OC(C)(C)C(C)(C)O2)c1 307194588 PUPDLOXTWLZCCK-UHFFFAOYSA-N 314.991 3.196 30 40 DGEB COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2O)cc1 4252563 NXHNEWMDVUHUCV-VMPITWQZSA-N 300.310 3.011 30 40 DGEB biogenic,in-vitro CCOc1ccc2c(c1)O/C(=C\c1ccc(O)c(OC)c1)C2=O 5900645 RIVQYJIQKFGTNB-MFOYZWKCSA-N 312.321 3.416 30 40 DGEB biogenic Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1Cl 54514 GAKJCFQZQDOSMD-YBFXNURJSA-N 324.771 3.149 30 40 DGEB Cc1cc(C)nc(N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n1 13656105 IZIGUBMYRDCAGZ-DJKKODMXSA-N 310.336 3.069 30 40 DGEB CC(C)c1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 3435279 GOQSCAGWFAFCLP-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB C=CCNC(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 56765025 HIEGTRXUBGBHQC-UHFFFAOYSA-N 319.748 3.493 30 40 DGEB N#Cc1ccc(CCC(=O)OCc2nc3ccccc3o2)cc1 12958282 MLJRANVPIGOFOF-UHFFFAOYSA-N 306.321 3.375 30 40 DGEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc3ccccc23)C(=O)O1 3543681 IDZYJCUSNBFVSQ-QZEKMECESA-N 306.317 3.068 30 40 DGEB CCCc1ccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)cc1 69346198 ZOTQWXABNXFVPL-INIZCTEOSA-N 322.412 3.447 30 40 DGEB Cc1ccc(C(=O)[C@@H](C#N)c2nc3nccc(C)c3[nH]2)cc1F 72296123 RGBNSWOBAKMMAD-GFCCVEGCSA-N 308.316 3.204 30 40 DGEB N#Cc1cn(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12 216942427 VRJUJJLUZOOCTC-UHFFFAOYSA-N 316.769 3.403 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1c(F)cccc1F 72846852 ATDZTASKEVDZQB-UHFFFAOYSA-N 316.307 3.133 30 40 DGEB COc1ccc(NC(=O)[C@@H](C#N)Cc2ccccc2OC)cc1 49922139 AODSFEGZEWXENV-CQSZACIVSA-N 310.353 3.025 30 40 DGEB COc1cccc(/C=N\Nc2ccc(C(F)(F)F)cn2)c1O 97991720 QEVFRGTVFJEXSO-GXHLCREISA-N 311.263 3.261 30 40 DGEB C[C@@H](OCc1ccccc1)/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53527317 DVDZKJFPDZCHBT-GFCCVEGCSA-N 323.356 3.060 30 40 DGEB CCc1nc([C@@H]2CCCN(c3c(F)cc(C#N)cc3F)C2)no1 72300255 QIQGQKGHVOQDIY-LLVKDONJSA-N 318.327 3.166 30 40 DGEB C/N=C1\S/C(=C/c2ccc(OC)c3ccccc23)C(=O)N1C 15013039 SVKDZCHHUMTGHD-RUCSPORFSA-N 312.394 3.380 30 40 DGEB COc1ccc(OC)c(/C=C2\C(=O)ON=C2c2ccccc2)c1 276810 ZONZHQABMJEXQI-PTNGSMBKSA-N 309.321 3.048 30 40 DGEB N#C[C@@H](NC(=O)CSCC(F)(F)F)c1ccc(Cl)cc1 90554739 HMSIHAKFWNREDL-SNVBAGLBSA-N 322.739 3.316 30 40 DGEB N#CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 3458959 FLXODSDFLLCCBO-UHFFFAOYSA-N 309.350 3.281 30 40 DGEB C=C(Br)CSc1nc2nc(C)c(C)c(C)n2n1 48835014 JHGVNLJFWAYSOF-UHFFFAOYSA-N 313.224 3.050 30 40 DGEB C[C@H](C#N)CNC(=O)[C@H](C)Nc1ccc(Cl)cc1Cl 95396520 VTNWSSXEOQZIJL-BDAKNGLRSA-N 300.189 3.070 30 40 DGEB O=C(O)CCOc1cccc(/C=C2\COc3ccccc3C2=O)c1 60212553 UUZKPNHDDYEWSY-GXDHUFHOSA-N 324.332 3.199 30 40 DGEB Cc1sc(NS(=O)(=O)Cc2ccccc2)c(C#N)c1C 27929302 INGKZLCBCYNEPR-UHFFFAOYSA-N 306.412 3.179 30 40 DGEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(C)O 1843305 JYSKGJQTRZNVIX-ADVLRGOMSA-N 316.441 3.016 30 40 DGEB biogenic CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC)cc1C#N 225800500 IROUXKPURLKMQW-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 41124555 SPUUAXNZHWBSPS-JTQLQIEISA-N 303.749 3.234 30 40 DGEB CCOCCn1c(C#N)cc(N)c1Sc1ccc(C)cc1 225888637 WBRATGSYPWVOFI-UHFFFAOYSA-N 301.415 3.438 30 40 DGEB Cc1ccc(O[C@H](C)/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1 36714119 GZVKOIJGRVRXJN-MRVPVSSYSA-N 314.267 3.187 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C\NCc1ccc(Cl)cc1 102986488 VUVXTMWLQPMWMZ-GXDHUFHOSA-N 313.740 3.115 30 40 DGEB CCc1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1 22558427 SUYGJOOCIQAUDH-UHFFFAOYSA-N 304.353 3.109 30 40 DGEB CN(C)c1nc(-c2cccnc2)nc(-c2ccccc2)c1C#N 1393406 ZGYOQLZWCWLUAT-UHFFFAOYSA-N 301.353 3.143 30 40 DGEB C#CCNC(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1 69514702 OABNNSPPMBJTOK-UHFFFAOYSA-N 324.327 3.121 30 40 DGEB CCOc1ncccc1C(=O)Nc1sc2c(c1C#N)CCC2 14500280 BJEVRBYYHTXJTC-UHFFFAOYSA-N 313.382 3.154 30 40 DGEB Cc1nc(C#N)c(NC[C@@H](c2ccco2)N2CCCCC2)o1 27992891 HRBPWYVCXFPQKZ-AWEZNQCLSA-N 300.362 3.087 30 40 DGEB CC(C)Cn1cnnc1[C@H]1CCCN1c1ccc(C#N)cc1F 71915212 MEFOBXDRGHDHOG-MRXNPFEDSA-N 313.380 3.286 30 40 DGEB N#C[C@@H](C(=O)[C@H]1CSCCS1)c1nc2ccccc2s1 95455066 LXSOAYPVOOIFLP-JOYOIKCWSA-N 320.464 3.321 30 40 DGEB C=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1C 72242971 XVPLOHUDYAENSW-KBPBESRZSA-N 303.450 3.123 30 40 DGEB C#Cc1cccc(NC(=O)CN(C)c2cccc(F)c2C(C)=O)c1 195575546 BALQSYFEHMLRDC-UHFFFAOYSA-N 324.355 3.085 30 40 DGEB C=CCN1C(=O)CCC12CCC(NCc1cccc(C#N)c1)CC2 96228564 HCABYJOSMAHVBL-UHFFFAOYSA-N 323.440 3.138 30 40 DGEB C[C@@H]1C=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 953002406 VWOORNLOHWFWDJ-GFCCVEGCSA-N 323.242 3.431 30 40 DGEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)Nc1nonc1N2 12390409 MTXKWYPIZQCHLF-CYBMUJFWSA-N 316.748 3.309 30 40 DGEB C#CCNC(=O)c1cccnc1Oc1ccc(Cl)cc1C 2582280 CILHMHAXRQVQHA-UHFFFAOYSA-N 300.745 3.199 30 40 DGEB Cc1ccc(OCCO/N=C(/N)c2ccc(Cl)cc2)cc1 29465414 WHFGNDFMHDORRZ-UHFFFAOYSA-N 304.777 3.364 30 40 DGEB Cn1c(SCC#N)nc2scc(-c3cccs3)c2c1=O 8707490 CSBHLCJTDUEJLH-UHFFFAOYSA-N 319.436 3.339 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)CCc2ccccc2)c1 103504003 IUWCOKRDYDDSAC-QGZVFWFLSA-N 306.365 3.275 30 40 DGEB N#CCCSc1nnc(-c2ccncc2)n1-c1ccccc1 12543716 UYFAATFLIALYDG-UHFFFAOYSA-N 307.382 3.335 30 40 DGEB COc1ccc(C)cc1NC(=O)[C@H](C)Oc1ccccc1C#N 8704348 OEGUAIHNENSWFN-ZDUSSCGKSA-N 310.353 3.281 30 40 DGEB N#CCNC(=O)[C@@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1 72280797 DHHBRLCJAWCMDP-QZTJIDSGSA-N 306.365 3.009 30 40 DGEB N#Cc1cc(Cl)ccc1NC[C@@H]1CCC2(CCOCC2)[C@@H]1O 253392984 MILQXOMHSBNIEE-BLLLJJGKSA-N 320.820 3.191 30 40 DGEB N#Cc1ccc(CNCc2ccc(N3CCSCC3)cc2)cc1 48745554 YFBWDNBAAMCPJC-UHFFFAOYSA-N 323.465 3.401 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)s1 32029 CBTSQJRDQYKOPT-LFIBNONCSA-N 317.370 3.244 30 40 DGEB Cc1cc(Br)ccc1C(=O)NC1(C#N)CCCC1 40222177 UVXGDYUALCFQAG-UHFFFAOYSA-N 307.191 3.324 30 40 DGEB C[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@@H]21 104068668 XVUYQLZEPVZWCY-LGGODASRSA-N 304.430 3.462 30 40 DGEB CCCCCCCCCC[N+](C)(C)CCOS(=O)(=O)O 100992471 YTWQOPOOVFBDQU-UHFFFAOYSA-O 310.480 3.023 30 40 DGEB CC[C@H](CC#N)NC(=O)Nc1cc(F)ccc1OC(F)F 97141439 COKUXEWZSZVZQF-SECBINFHSA-N 301.268 3.241 30 40 DGEB C=CCN(Cc1ccccc1)C(=O)CCc1nnc(C(C)C)o1 72309537 ROTDBPNFZJKQGA-UHFFFAOYSA-N 313.401 3.340 30 40 DGEB C[C@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H](O)[C@]21C 118928982 RYEZPKROXBMJEA-RVYFVFQDSA-N 318.457 3.096 30 40 DGEB O=C[C@@H]1[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218065851 KYQFFJVSFRZRSP-PMPSAXMXSA-N 320.797 3.095 30 40 DGEB Cn1cc(/C=C/C(=O)c2ccnc(O)c2)c(C2CCCCC2)n1 585135876 HEMIJZQDNZYVQV-BQYQJAHWSA-N 311.385 3.465 30 40 DGEB CCO/C=N/c1ccc(-n2cnc3c(Cl)ncnc32)cc1C 17419090 BEHLDUJTCBAKQA-AWQFTUOYSA-N 315.764 3.474 30 40 DGEB COc1cc(/C=N/C[C@H]2OCCc3ccccc32)cc(OC)c1 17889028 IPTZVBJMDLXKST-FUNKKEAFSA-N 311.381 3.437 30 40 DGEB Cc1noc(C(C)C)c1C(=O)OCCOc1ccc(C#N)cc1 23032564 ATCIFRRAKIHHBK-UHFFFAOYSA-N 314.341 3.214 30 40 DGEB CC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F 2187959 KHKFLJAWPZUDJZ-UHFFFAOYSA-N 318.192 3.195 30 40 DGEB O=C1C=C([C@H](O)c2cc(Cl)ccc2O)C(=O)c2ccccc21 2044382 PGEPVJBGYZTGLA-QGZVFWFLSA-N 314.724 3.085 30 40 DGEB N#Cc1cccc(OCCSc2nnc(-c3cccnc3)o2)c1 53418903 IDFFBCMPUDKTFS-UHFFFAOYSA-N 324.365 3.174 30 40 DGEB C=CCSC1=Nc2c(cnn2-c2ccccc2)C2=NCCCN12 12388995 YJMDBTIXHTVNRL-UHFFFAOYSA-N 323.425 3.245 30 40 DGEB CCOc1cc(C#N)ccc1OC(=O)[C@@]1(C)CC1(Cl)Cl 22191236 ZUCYQQLXZKPTDT-CYBMUJFWSA-N 314.168 3.446 30 40 DGEB Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccccc3C#N)ccc2o1 12553026 ALSYMYYZPMOJDB-NSHDSACASA-N 320.352 3.447 30 40 DGEB C/C(=N\N1CCN(C)CC1)c1ccccc1OCc1ccccc1 10303458 CWEULDSAOJTKGP-HEHNFIMWSA-N 323.440 3.237 30 40 DGEB C[C@@H](C(=O)/N=C1/NCCS1)c1c(Cl)cccc1Cl 65522866 QTXCHKRTLMVXEP-SSDOTTSWSA-N 303.214 3.316 30 40 DGEB C[C@@H](C#N)Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1 6946394 HKHFQVRNCMGZPB-WDEREUQCSA-N 320.443 3.190 30 40 DGEB COc1ccc(C/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)cc1 408843270 FETZVYMIDYZIPZ-CQLSMYGBSA-N 313.353 3.166 30 40 DGEB C#CCOC(=O)c1ccc2[nH]c(-c3ccc(OC)cc3)nc2c1 216729325 DEZKBIFUDRVYCO-UHFFFAOYSA-N 306.321 3.029 30 40 DGEB COc1ccc(C(=O)/C=C/Nc2ccc(C#N)cc2)cc1OC 44843621 SFNHLTYHNTUEAK-MDZDMXLPSA-N 308.337 3.384 30 40 DGEB C[C@@H]1CN(C[C@H](C#N)CCC#N)C[C@H](c2ccc(F)cc2)O1 96424751 XLJUMDFBDHMVMY-JKIFEVAISA-N 301.365 3.031 30 40 DGEB CCNC(=N[C@@H](CC1CCOCC1)c1ccccc1)NCC 97237153 UJYPKVCJYCCHNG-KRWDZBQOSA-N 303.450 3.119 30 40 DGEB N#Cc1ccc(SCC(=O)N2CCc3sccc3C2)cc1 58413856 XRCNJHCUIRNGNJ-UHFFFAOYSA-N 314.435 3.297 30 40 DGEB C=CCNc1nnc(S[C@H](C)C(=O)Nc2ccccc2)s1 5783972 NUTUFNGZOOLMJO-SNVBAGLBSA-N 320.443 3.255 30 40 DGEB [N-]=[N+]=N[C@H]1CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16385854 MVPIBVLQPBLZQL-LMRAXHDRSA-N 305.254 3.134 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N\c3ccccc3)oc12 100904223 BUEUKNYYHRRURB-XUTLUUPISA-N 304.349 3.493 30 40 DGEB Cc1ncc([N+](=O)[O-])cc1C(=O)O[C@@H](C)c1cccc(C#N)c1 89534648 MOQSZSUJYXYJCZ-NSHDSACASA-N 311.297 3.088 30 40 DGEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 20637763 ZWXTXCGBMKTOIR-SWLSCSKDSA-N 322.755 3.371 30 40 DGEB C=C(C)CN(CC)Cc1nc(-c2ccc(OC)c(OC)c2)no1 61758712 WGNRFZSMIKBTCL-UHFFFAOYSA-N 317.389 3.152 30 40 DGEB CC(C)c1ccc(-c2nnn(Cc3ccc(C#N)cc3)n2)cc1 5087445 JKPAKJIVXYKQLC-UHFFFAOYSA-N 303.369 3.383 30 40 DGEB CN(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1[N+](=O)[O-] 5692712 AMLPGMMUIOSAKO-ONNFQVAWSA-N 312.325 3.263 30 40 DGEB N#CCn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 5801993 ZPNDMDNXALRTJZ-UHFFFAOYSA-N 301.758 3.302 30 40 DGEB COc1nc(C(=O)N(CCC#N)CC2CC2)cc2ccccc12 75582804 BAAJSJCUTIHCHS-UHFFFAOYSA-N 309.369 3.009 30 40 DGEB C=CCNC(=O)Nc1ccc(NC(=O)N(C)CC2CCC2)cc1 72287207 IQRHTHICAWIEFR-UHFFFAOYSA-N 316.405 3.258 30 40 DGEB C[C@H](OC(=O)c1cccc(Nc2cnccn2)c1)C(C)(C)C#N 97034358 IYJLVRIJJMBMCY-LBPRGKRZSA-N 310.357 3.315 30 40 DGEB N#CCCN(C(=O)[C@H]1CCCOC1)C12CC3CC(CC(C3)C1)C2 97101940 UGYCNFNIIWMLHJ-WCWCZOKXSA-N 316.445 3.124 30 40 DGEB N#Cc1ccncc1C(=O)N1C[C@H](c2ccccc2)C2(CCC2)C1 333941504 PBBDMVORGWWVOJ-GOSISDBHSA-N 317.392 3.363 30 40 DGEB CC[C@@](CNC(=O)c1cccc(C#N)c1)(OC)c1ccccc1 96123692 BJXMMPMLGYEKLT-IBGZPJMESA-N 308.381 3.240 30 40 DGEB CCN(C/C(O)=N/c1nncs1)Cc1ccc(Cl)s1 48555863 KZARBHXXYVSMOE-UHFFFAOYSA-N 316.839 3.363 30 40 DGEB C=CCOC[C@H]1CN(CC2CCCCC2)Cc2ccnn2C1 2055713313 ZNTKSIQWBWQFIJ-KRWDZBQOSA-N 303.450 3.098 30 40 DGEB N#Cc1ccc(COc2ccc(N3CCCC3=O)cc2)c(F)c1 10925184 ZXVVONPQGVEKAP-UHFFFAOYSA-N 310.328 3.403 30 40 DGEB Cc1cc2n(c(=O)c1C#N)CCN2c1cccc2ccccc12 3030943 DTQNJVYZNFLGKY-UHFFFAOYSA-N 301.349 3.333 30 40 DGEB O=C(O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc1 7717166 QNVUWMQGTZRSDZ-XBXARRHUSA-N 324.332 3.442 30 40 DGEB CCN1C(=O)CS/C1=N\c1ccc(N2CCCCC2)cc1 12364242 NNCNLIOTGDOHPA-MSUUIHNZSA-N 303.431 3.260 30 40 DGEB O=C(O)C(C(=O)/C=C/c1ccccc1)=C1SCCCS1 62716084 XHDOXLARTGEXPT-BQYQJAHWSA-N 306.408 3.435 30 40 DGEB N#Cc1cccc(C(=O)N(Cc2cccnc2)Cc2ccco2)c1 58418585 XBUQFYSTSGTYTI-UHFFFAOYSA-N 317.348 3.389 30 40 DGEB COc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCC#N 3582504 FRNAZMDVIAAWBY-UVTDQMKNSA-N 321.332 3.256 30 40 DGEB N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1 4322625 ISFHCZLAGJYRTJ-IZZDOVSWSA-N 300.745 3.217 30 40 DGEB COc1ccccc1/C=C1\Oc2cc(OCC(C)=O)ccc2C1=O 13817215 DLDHFOGPDYJGGS-NVMNQCDNSA-N 324.332 3.279 30 40 DGEB biogenic CCOc1cc(/C=C2/CCc3c(cnn3C)C2=O)ccc1OC 97112633 DGTGPFHJMAQEIC-LCYFTJDESA-N 312.369 3.040 30 40 DGEB C[C@@H](C(=O)N[C@@]1(C#N)CCSC1)c1cc2ccccc2o1 79013167 PYMSBTKPWJHAML-BDJLRTHQSA-N 300.383 3.052 30 40 DGEB COc1cc(F)c([C@H](C)Nc2ccc(C#N)cn2)cc1OC 79311285 HOGNYYHQOCLQQI-JTQLQIEISA-N 301.321 3.283 30 40 DGEB CCc1cc(Br)c2c(c1)NC(=C(C(C)=O)C(C)=O)O2 40546373 WKZPTSQLSRWBKM-UHFFFAOYSA-N 324.174 3.205 30 40 DGEB CC(C)CSc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 223676743 KIXMZOAUOSAMJM-UHFFFAOYSA-N 316.405 3.408 30 40 DGEB N#Cc1ccccc1Cn1nc(-c2cccs2)n(C2CC2)c1=O 90591214 DUOKVWKCSXXGGD-UHFFFAOYSA-N 322.393 3.028 30 40 DGEB CC(C)(C)CCN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 56356228 XIRBQRBGLUEBDQ-UHFFFAOYSA-N 314.433 3.144 30 40 DGEB C#CCOc1ccc(OC)cc1/C=N/Nc1nc2ccccc2[nH]1 14134294 QPNCJBMCQLACLD-XDHOZWIPSA-N 320.352 3.030 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(F)c2)c([N+](=O)[O-])c1 6672637 ZLGVXEXMJMVYRK-OVCLIPMQSA-N 304.237 3.088 30 40 DGEB in-vitro C=CCSc1ccccc1NC(=O)[C@H]1CC(=O)N(C(C)C)C1 40073791 LPPIZEAVWFAHLE-ZDUSSCGKSA-N 318.442 3.160 30 40 DGEB CC1=C2C=C[C@]3(C)C[C@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4759972 CHXMDDINELXENP-JHAFAVDYSA-N 316.441 3.016 30 40 DGEB O=S(=O)(/N=C(\O)c1cccc(F)c1)c1ccccc1Cl 48518884 WRUCCYZJBRJBFB-UHFFFAOYSA-N 313.737 3.173 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(C)c[nH]c1C 4187556 GROFWTJGWRFOED-MHWRWJLKSA-N 317.305 3.284 30 40 DGEB COC(=O)c1ccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)cc1 6624119 SXEPGDGDXMEOCS-NVNXTCNLSA-N 310.305 3.103 30 40 DGEB biogenic Cc1cc2c(cc1/C=N/c1ccc(N3CCOCC3)cc1)OCO2 408931501 MJVXQYMBXSWWRT-UDWIEESQSA-N 324.380 3.311 30 40 DGEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C#N)[C@@H]2c2ccc(F)cc2)cc1 218598066 ZMOBMVJBZCQETI-ULQDDVLXSA-N 315.369 3.214 30 40 DGEB Cc1nc(N/N=C\c2ccco2)n(CCCc2ccccc2)n1 227149997 SHGHWJMMQXWZTI-AQTBWJFISA-N 309.373 3.258 30 40 DGEB N#Cc1cc(F)ccc1N1CCC(OC[C@@H]2CCCCO2)CC1 96455886 FFXBWGVXHYKZQE-KRWDZBQOSA-N 318.392 3.252 30 40 DGEB N#CCSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 5590637 JADCTUZJIQWOSP-UHFFFAOYSA-N 311.345 3.084 30 40 DGEB Ic1cccc(/C=N\N=C/c2ccco2)c1 16919232 GCVOZYRRIGGIHX-SFGFDRCGSA-N 324.121 3.337 30 40 DGEB N#Cc1ccccc1OCC(=O)Nc1c(C#N)oc2ccccc12 3618387 UIIUGEZJQQPKDY-UHFFFAOYSA-N 317.304 3.194 30 40 DGEB O=C(/C=C\Nc1cccc2ccccc12)C1C(=O)CCCC1=O 100435836 IITGHMHUQDEZND-QXMHVHEDSA-N 307.349 3.273 30 40 DGEB O/C(CCc1ccccc1F)=N\c1nc(C(F)(F)F)n[nH]1 26254173 YADVYPJGGCTJRZ-UHFFFAOYSA-N 302.231 3.183 30 40 DGEB N#Cc1ccc(COC(=O)CCc2nc3ccccc3o2)cc1 8405310 WIZCJHSXVPWMCY-UHFFFAOYSA-N 306.321 3.375 30 40 DGEB C=CCNC(=O)[C@H](C)Oc1c(C)cc(Br)cc1C 8567181 PZYCHFTUMKEKSD-NSHDSACASA-N 312.207 3.135 30 40 DGEB Cc1ncc(CO)c(/C=N/c2ccccc2Br)c1O 5110482 PVPCHKMWTJWBGZ-REZTVBANSA-N 321.174 3.101 30 40 DGEB O=C1COc2ccc(C(=O)/C=C/c3c(F)cccc3F)cc2N1 7333700 ZMMNSVSBKRNZTO-AATRIKPKSA-N 315.275 3.192 30 40 DGEB C#CCN(CC#C)C(=O)c1cc(C2CC2)nc2ccc(Cl)cc12 81550801 WOHYFJQLMVUXMI-UHFFFAOYSA-N 322.795 3.474 30 40 DGEB CC(=O)C[C@@H](C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 89894477 NVTNNNUZLRJESO-CYBMUJFWSA-N 322.364 3.448 30 40 DGEB CSc1ccc(C#N)cc1NC(=O)Nc1c(C)n[nH]c1C 97022337 IXBSYZIXYAAGOE-UHFFFAOYSA-N 301.375 3.264 30 40 DGEB C=C(C)[C@@H]1CC=C(COC(=O)C2CCN(C(C)=O)CC2)CC1 76094715 FSOPBJXCCVJAKO-MRXNPFEDSA-N 305.418 3.091 30 40 DGEB Cc1ccc(C(=O)O)cc1/N=C\c1cccc([N+](=O)[O-])c1O 409098143 INLOPOBAOKFYJB-PXNMLYILSA-N 300.270 3.058 30 40 DGEB Cc1ccc([C@@H](C#N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 66087648 XVXYGDCQEOBMKX-MRXNPFEDSA-N 302.293 3.302 30 40 DGEB N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCCCC1 256046347 FJVBDNBBQZFINT-UHFFFAOYSA-N 321.306 3.148 30 40 DGEB C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2ccc(F)cc2)CC1 69590452 WUUPFXLXOPPEIU-AWEZNQCLSA-N 319.424 3.226 30 40 DGEB N#CCCn1cc(/C=C2\SC(=S)NC2=O)c2ccccc21 7155205 BIFQGFSFZCXGFT-JYRVWZFOSA-N 313.407 3.044 30 40 DGEB CCOC(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C 145471 KTQJKUSFUNUKCY-UHFFFAOYSA-N 320.395 3.419 30 40 DGEB C[C@]12CCC(=O)C[C@@H]1CC[C@]13O[C@]14CCC(=O)[C@]4(C)CC[C@H]23 4264752 BHQJFNUBWUVGTQ-TXXHFCMCSA-N 302.414 3.443 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@]2(C)C3(C)C)cc1 102892772 DPXSCASCDWIKEX-JUUKPTQWSA-N 320.458 3.476 30 40 DGEB N#CC1(NC(=O)CSc2nccn2C2CC2)CCCCCC1 42713042 DXPWVMBDAPBNIW-UHFFFAOYSA-N 318.446 3.043 30 40 DGEB COc1ccccc1CN/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 20761963 TXCUASVGBIPVDT-RQZCQDPDSA-N 319.748 3.381 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(OC)c1O 9154425 FQASRYUWQCWKCF-VMPITWQZSA-N 309.321 3.177 30 40 DGEB N#Cc1ccc(NCc2nccn2CCCc2ccccc2)nc1 81033278 JRZXSVVHMHVDEV-UHFFFAOYSA-N 317.396 3.395 30 40 DGEB CC1(C)CO[C@H](c2ccccc2)CN1CCCSCC#N 74990134 VUVWQFOASCCQFC-INIZCTEOSA-N 304.459 3.485 30 40 DGEB CC1(C)OB(c2cnc(-c3ccc(F)cc3)s2)OC1(C)C 198093206 JJZNNHOYKSRIFK-UHFFFAOYSA-N 305.183 3.248 30 40 DGEB Cc1ccc2nc(C)c(C(=O)Nc3ccc(CC#N)cc3)n2c1 226096302 DKCLTJYHLGKIGX-UHFFFAOYSA-N 304.353 3.270 30 40 DGEB CCOC(=O)Nc1ccc(NCc2cscn2)cc1C#N 195555839 HPDSEDXEBUBYHX-UHFFFAOYSA-N 302.359 3.195 30 40 DGEB COc1cccc(NC(=O)CCN(C)Cc2ccc(C#N)cc2)c1 96435715 ACEHEHKKBINMBJ-UHFFFAOYSA-N 323.396 3.027 30 40 DGEB CC1(C)OB(c2cnc(Oc3ccccc3)s2)OC1(C)C 299738089 JJMRIYYXAUIQAH-UHFFFAOYSA-N 303.192 3.235 30 40 DGEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)O[C@@H]1c1ccccc1 4430455 BJHGFNLSROBBMY-IENJSVCTSA-N 306.317 3.379 30 40 DGEB CCN1c2cc(C)c(/C=N/NC(N)=S)cc2C(C)=CC1(C)C 208514903 IZMHRAFGHHRZSR-VXLYETTFSA-N 316.474 3.184 30 40 DGEB Cc1cc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C 13114972 MFBMCBSRUOIKGC-REZTVBANSA-N 314.297 3.397 30 40 DGEB CCN(CC)/C(=N\Nc1ccc(Br)cc1)C(C)=O 102456942 QPFKLSZHSZZNJN-SSZFMOIBSA-N 312.211 3.105 30 40 DGEB Cc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C 61868 WQMSXPYGCANMTN-UHFFFAOYSA-N 301.327 3.397 30 40 DGEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC[C@@H]1CO1 103539905 CMVRDQOLJDTNPX-RXMQYKEDSA-N 320.151 3.260 30 40 DGEB C[C@H](Sc1ncccn1)C(=O)Nc1ccc(C#N)c(Cl)c1 14181665 FKTJIDWEFNLARU-VIFPVBQESA-N 318.789 3.121 30 40 DGEB C/C(=N\Nc1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1 4864709 DVJDSFLXEFCUJB-DEDYPNTBSA-N 320.352 3.407 30 40 DGEB C=C(C)CN(CC)C(=O)[C@@H](C)N(C)CCCOc1ccccc1 71844475 ANJGUQFXVWANDN-QGZVFWFLSA-N 318.461 3.200 30 40 DGEB O=C1/C(=C\c2cc(O)c(O)c(Cl)c2)COc2ccccc21 96843552 GZLWANMLBJMYOY-YHYXMXQVSA-N 302.713 3.410 30 40 DGEB COC(C)(C)C[C@H](C)NC(=O)N[C@H](C)c1ccc(C#N)cc1 76069684 DJSSABHOULKMHC-QWHCGFSZSA-N 303.406 3.122 30 40 DGEB CCc1ccc([C@@H](NS(=O)(=O)CC2(C#N)CC2)C(C)(C)C)o1 95944270 HMRWHSFCUZCMDZ-CQSZACIVSA-N 324.446 3.152 30 40 DGEB COc1ccc(C(=O)/C=C/c2cccc(OC)c2O)cc1OC 38259634 AOIPIPNOUYOGLM-VQHVLOKHSA-N 314.337 3.314 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(OC)cc1OC 665175187 BELBDTUNXRITBT-BETUJISGSA-N 302.374 3.419 30 40 DGEB CCCCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N 225836569 WTPXZROHIANRTB-UHFFFAOYSA-N 314.389 3.115 30 40 DGEB CCO[C@@]1(C(=O)Nc2ccc(OC)cc2C#N)CCC[C@@H](C)C1 225832701 PLEJIOCTNCEWPD-ACJLOTCBSA-N 316.401 3.491 30 40 DGEB COc1ccccc1SC[C@H](O)COc1ccc(C#N)cc1 67007848 YAYFBQDDVJSVDY-CQSZACIVSA-N 315.394 3.099 30 40 DGEB COc1ccc([C@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1 5342767 QYPRBYLRUZASNE-JLSDUUJJSA-N 324.424 3.381 30 40 DGEB C=CCN(C(=O)C[C@H]1C(=O)Nc2ccccc21)c1ccccc1 101204077 JBZSOEGMSROSSY-MRXNPFEDSA-N 306.365 3.332 30 40 DGEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)c1ccc(F)cc1Cl 103503901 BVIUIHVFWQXYFZ-ZDUSSCGKSA-N 322.767 3.250 30 40 DGEB O/C(Cc1ccc2c(c1)CCC2)=N\c1nc(-c2ccccn2)n[nH]1 53524927 LOVRGNUPQPJRGB-UHFFFAOYSA-N 319.368 3.186 30 40 DGEB Cc1c(C(=O)NCc2ccco2)oc2c1/C(=N\O)CC(C)(C)C2 100931428 FVBRZQIMOACBKF-UNOMPAQXSA-N 316.357 3.262 30 40 DGEB Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)N(C)C)cc1 58167916 NQGSJEWEBZHHPB-SFHVURJKSA-N 322.412 3.291 30 40 DGEB C[C@H](CC#CCN1CCCC[C@H]1c1cccnc1)OCCC#N 3626905 WUQNJBRYTZCEJM-MJGOQNOKSA-N 311.429 3.321 30 40 DGEB biogenic COc1ccc(CO/N=C/Nc2ncnc3sccc23)cc1 4013850 TTZROVXZKGWINB-UHFFFAOYSA-N 314.370 3.272 30 40 DGEB CCOc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 306230890 BWYLJYTVXJOUFN-UHFFFAOYSA-N 300.566 3.177 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCCC3)cc2)nc1 4779946 BLXOUVMAPOOTRC-WOJGMQOQSA-N 311.345 3.036 30 40 DGEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 8708325 SXTJVMCBNFGKQA-UHFFFAOYSA-N 303.383 3.077 30 40 DGEB C[C@H](Cc1ccsc1)N(C)Cc1cnc2ccc(C#N)cn12 93705679 OASPQKFVUARFCE-CYBMUJFWSA-N 310.426 3.330 30 40 DGEB N#Cc1c(NC(=O)CCn2ccnc2)sc2c1CCCCC2 9415048 QJLIIACLJSHBOR-UHFFFAOYSA-N 314.414 3.114 30 40 DGEB CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 224710020 QICNEQUEMYGWHI-UHFFFAOYSA-N 320.801 3.231 30 40 DGEB CCN(Cc1ccc(C#N)cc1F)Cc1nnsc1Cl 47725994 QPPOLRPAKZCVFD-UHFFFAOYSA-N 310.785 3.224 30 40 DGEB NC(=S)N/N=C/c1cccc(OCc2ccccc2Cl)c1 6132933 OVYNDDDOIWSZIM-GIJQJNRQSA-N 319.817 3.086 30 40 DGEB CCc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1 10339514 JLZRCYWWNXKTTN-BBATYDOGSA-N 322.412 3.417 30 40 DGEB CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CCCC1=O 102096723 RUEALHZVOLDVNN-UHFFFAOYSA-N 302.330 3.383 30 40 DGEB Cc1noc(C)c1COc1ccc(C(=O)OCCCC#N)cc1 21713452 VNOOWMDJOBHVFM-UHFFFAOYSA-N 314.341 3.331 30 40 DGEB CC[C@@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)C[C@H](C#N)S3 553877 SPUIAHDRFXNERP-SGTLLEGYSA-N 323.421 3.132 30 40 DGEB O=C1/C(=C/c2coc3ccccc3c2=O)Oc2cc(O)ccc21 935999 BACCSXNLWHXKRV-APSNUPSMSA-N 306.273 3.115 30 40 DGEB N#Cc1cc(NS(=O)(=O)c2ccccc2F)ccc1Cl 10514802 IRDXNNHMUCLAFM-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB CCCC[C@@H](CC)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496865 OCTXPMZLCONSGK-CYBMUJFWSA-N 308.403 3.420 30 40 DGEB CC[C@](C)(C#N)NC(=O)Cc1nc(-c2ccsc2)oc1C 69583556 OZVBBAGBCUAPDT-OAHLLOKOSA-N 303.387 3.063 30 40 DGEB C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(-n2ccnc2)cc1 5071328 BHFYWGQGSDASNB-KGENOOAVSA-N 306.373 3.115 30 40 DGEB N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1 8580895 SDDMTICLYXAULE-QJOMJCCJSA-N 303.369 3.013 30 40 DGEB CCNC(=S)N/N=C(\C)c1ccc(N2CCCCCC2)cc1 6296147 PGLOCKJUXHPOLC-XMHGGMMESA-N 318.490 3.275 30 40 DGEB N#Cc1ccc(COC(=O)c2ccccc2N2CCCC2=O)cc1 6590204 HDXNSKSTGOCUHG-UHFFFAOYSA-N 320.348 3.042 30 40 DGEB CCc1ccccc1NC(=O)[C@H](C#N)Cc1ccc(O)c(OC)c1 4616449 FBDHMCCPZMTQSM-HNNXBMFYSA-N 324.380 3.284 30 40 DGEB C[C@@](C#N)(NC(=O)COc1cccc(Cl)c1Cl)C1CC1 5747168 RYSSGTXHYYKNGD-AWEZNQCLSA-N 313.184 3.181 30 40 DGEB N#Cc1c(N)nc(N2CCCC2)c(C#N)c1-c1ccc(Cl)cc1 19938723 XNFWPMDZZXHZFQ-UHFFFAOYSA-N 323.787 3.328 30 40 DGEB COc1cccc(/C=N\N=C(/S)Nc2ccccc2)c1O 19793757 AGFSOPAIQRPBHK-YBEGLDIGSA-N 301.371 3.133 30 40 DGEB Cc1ccccc1C[n+]1ccc(/C=C2/Cn3cccc3C2=O)cc1 9498973 HWVHXZWAVIFSGB-UYRXBGFRSA-N 315.396 3.412 30 40 DGEB N#Cc1csc(CNc2cccc(Br)c2CO)c1 95428851 IMYYZQZOIRPZNZ-UHFFFAOYSA-N 323.215 3.487 30 40 DGEB C=CCOC(=O)c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1 73640179 QIFHHHOZYILCTF-UHFFFAOYSA-N 303.270 3.206 30 40 DGEB CO[C@@H](C)c1nc(C)c(C(=O)OCc2cccc(C#N)c2)s1 78433010 ZFEGVUAQTIWADE-NSHDSACASA-N 316.382 3.388 30 40 DGEB N#Cc1c(COC(=O)COc2ccccc2F)cn2ccccc12 14897420 SLILFVAAFCWWPF-UHFFFAOYSA-N 324.311 3.072 30 40 DGEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccccc2C(F)(F)F)N1 28629363 ZNMWOPMXJFJHHS-ZDUSSCGKSA-N 310.275 3.066 30 40 DGEB N#Cc1c(NC(=O)CCN2CCCCCC2)sc2c1CCC2 40024979 UBEXTMASNDKWLO-UHFFFAOYSA-N 317.458 3.313 30 40 DGEB CC(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 570370 WAEQSUCLPXRZCW-VIFPVBQESA-N 321.471 3.214 30 40 DGEB N#CCN(Cc1ccccc1)Cc1nnc(-c2ccccc2)o1 54393170 JFBXHWAHICJYBP-UHFFFAOYSA-N 304.353 3.262 30 40 DGEB C=CCSCC(=O)Nc1ccc(C)cc1OC[C@H]1CCCO1 55653919 BVDYUFYGDPQDQC-CQSZACIVSA-N 321.442 3.411 30 40 DGEB C=CCN(CC=C)C(=S)NC(=O)Cc1cccc2ccccc12 2136605 QVKZNVQIFVKDKW-UHFFFAOYSA-N 324.449 3.457 30 40 DGEB Cc1csc([C@H](C#N)C(=O)Cc2ccccc2OC(F)F)n1 71913732 HTIRFXPPAJASCN-LLVKDONJSA-N 322.336 3.472 30 40 DGEB CCc1csc([C@@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 72282300 XUAVNBZKXLSHCO-CYBMUJFWSA-N 317.458 3.495 30 40 DGEB N#Cc1cccc(NC(=O)C[C@@H]2CCN(Cc3ccccc3)C2)c1 72306845 JKGQNFKAVJDCBU-SFHVURJKSA-N 319.408 3.409 30 40 DGEB COc1ncccc1C(=O)[C@@H](C#N)c1nc(C(C)C)cs1 91698086 XTWLOKAGNWBLIB-LLVKDONJSA-N 301.371 3.160 30 40 DGEB N#Cc1c(N)n(-c2cccc(F)c2)c2nc3ccccc3nc12 90115 VJVWSBBTBUCPBR-UHFFFAOYSA-N 303.300 3.167 30 40 DGEB CC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 11024338 DYRFXOHKMDKCHF-ZDUSSCGKSA-N 308.337 3.167 30 40 DGEB C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)N1CCc2ccccc21 31664636 ZULYJTHFKLOCHX-AWEZNQCLSA-N 320.396 3.131 30 40 DGEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@@H]1CCCO1 20446641 FPXRXKUXAPEGOO-GPAKFWEMSA-N 313.332 3.447 30 40 DGEB O=C(C[n+]1ccccc1)Nc1ccc(Oc2ccccc2)cc1 4129539 LGYOCHDUAXQFMR-UHFFFAOYSA-O 305.357 3.405 30 40 DGEB CCOC(=O)c1sc(NC(=O)c2ccoc2C)c(C#N)c1C 483981 YFOHXYVZLJKKKG-UHFFFAOYSA-N 318.354 3.259 30 40 DGEB COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2O)c(OC)c1 59462403 DAIGCQUZWSINQC-CXUHLZMHSA-N 302.286 3.068 30 40 DGEB CCOc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OCC 101855775 FXBJFTJDVTVOPL-OJSJQURBSA-N 320.414 3.016 30 40 DGEB Cc1ccn(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)n1 28303513 KMRHGNNERMNXTP-UHFFFAOYSA-N 302.337 3.305 30 40 DGEB CN(Cc1ccc(C#N)cc1)Cc1ccccc1N1CCOCC1 12545438 ZQKDQQZVSJHHRB-UHFFFAOYSA-N 321.424 3.027 30 40 DGEB CS[C@@H]1CCC[C@H]1N(C)CCC(=O)Nc1ccccc1C#N 110646532 GMAUTBLCPQHLID-HZPDHXFCSA-N 317.458 3.103 30 40 DGEB C[C@@H](c1ccc(F)cc1)N(C)S(=O)(=O)c1ccccc1C#N 10519662 RCAXRCQFIFJMQN-LBPRGKRZSA-N 318.373 3.079 30 40 DGEB C=CCc1cc(C(=O)Nc2nccs2)cc(OC)c1OC 14015166 HOWGUNLXXXTNAC-UHFFFAOYSA-N 304.371 3.141 30 40 DGEB COc1ccc(CN/N=C/c2ccc(Cl)cc2)cc1OC 20195944 AGIGYVJAEPSZKA-VCHYOVAHSA-N 304.777 3.481 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)C[C@@H](C)C(N)=O 97972994 PZABGTUXGKQMEZ-OAHLLOKOSA-N 319.511 3.444 30 40 DGEB C=CCCC(=O)N1CCC(c2n[nH]c(=S)n2C(C)C)CC1 68435579 NDUKGAHGKNPZTC-UHFFFAOYSA-N 308.451 3.194 30 40 DGEB CCN(Cc1noc(C(C)(C)C)n1)Cc1ccc(C#N)cc1F 40120060 YBZMSTNCGQQWEV-UHFFFAOYSA-N 316.380 3.400 30 40 DGEB N#Cc1cccc(CNCc2ccc(CN3CCCC3)cc2)c1 11095024 RGLNNRKOFZPFIY-UHFFFAOYSA-N 305.425 3.444 30 40 DGEB C=CCC[C@H](C)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 91508078 VDRFELKKSCHGSL-AWEZNQCLSA-N 317.433 3.260 30 40 DGEB COc1ccc(C(=O)/C=C/c2cc(OC)c3c(c2)OCO3)cc1 7742082 GNBVLOMPIJAOPR-FPYGCLRLSA-N 312.321 3.329 30 40 DGEB O=C(Oc1ccc(/C=N\O)cc1)c1ccc(Br)cc1 100468385 GFUPHRHGERBPGE-SXGWCWSVSA-N 320.142 3.476 30 40 DGEB C=CCN1COc2c(cc3c4c(c(=O)oc3c2C)CCCC4)C1 57111152 SCGRSDHJXPZXFA-UHFFFAOYSA-N 311.381 3.318 30 40 DGEB CSC1=N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C)N1C 408732749 YHJOHTOKDUTXJR-CQSZACIVSA-N 319.386 3.163 30 40 DGEB C#CCN(C(=O)[C@H](C)OC1CCCCCC1)c1nccs1 83888361 FSPDFSDGAIHVBK-ZDUSSCGKSA-N 306.431 3.237 30 40 DGEB N#CCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 16487758 DAXHPAKDSYAXMK-UHFFFAOYSA-N 320.801 3.449 30 40 DGEB COc1ccc(/C(C)=N/Nc2nc3ccccc3[nH]2)cc1OC 5070872 GXJYIOZSBAJANT-RGVLZGJSSA-N 310.357 3.416 30 40 DGEB Cc1cccc(OCCN2C(=O)/C(=N/O)c3cc(C)cc(C)c32)c1 100756163 PIQRAVBRJQPYKP-LVZFUZTISA-N 324.380 3.216 30 40 DGEB CCC(=O)c1ccc(OCC(=O)OCc2ccccc2C#N)cc1 7151932 ICEZZPGZEUXFLM-UHFFFAOYSA-N 323.348 3.273 30 40 DGEB CC(Nc1ccc([N+](=O)[O-])cc1)=C1C(=O)c2ccccc2C1=O 101380583 YYDUHJKWXMRCKY-UHFFFAOYSA-N 308.293 3.360 30 40 DGEB C=CCn1/c(=N/C(=O)c2ccco2)sc2cccc(OC)c21 100909661 AYMVTMNLOODWCF-MSUUIHNZSA-N 314.366 3.232 30 40 DGEB N#C[C@H](C(=O)CCCc1cccs1)C(=O)Nc1ccccc1 103504261 UEVBHWWKXVEHMN-OAHLLOKOSA-N 312.394 3.418 30 40 DGEB Cc1ccc2cccc(OCC(=O)Nc3cccc(C#N)c3)c2n1 12634517 LNWKYSQFPOZMJJ-UHFFFAOYSA-N 317.348 3.432 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccccc1 18195560 PPSYUHUWYSJVGR-CYBMUJFWSA-N 309.369 3.316 30 40 DGEB Cc1nc2scc(C)n2c1/C=N/Nc1ccc(C(=O)O)cc1 7890552 ZYUKAZMHDXCENZ-FRKPEAEDSA-N 314.370 3.157 30 40 DGEB O=C1OC(c2ccccc2)=[N+]([O-])/C1=C\c1c[nH]c2ccccc12 19702039 SQESNXUIHUOFFB-YBEGLDIGSA-N 304.305 3.023 30 40 DGEB COc1ccc([C@H](/N=C(\O)[C@H]2CCCN2C)C(F)(F)F)cc1 97080011 MNGOIBFUPTWNME-OLZOCXBDSA-N 316.323 3.349 30 40 DGEB CC[C@H](C)Oc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409345323 LLZCMRHCTQNYIM-CYANDVJASA-N 308.428 3.058 30 40 DGEB CC1(C)OB(c2cc(Cl)cc(Br)c2)OC1(C)C 198438253 MYUCFPONBAGCHC-UHFFFAOYSA-N 317.419 3.402 30 40 DGEB C[C@]12CCC(=O)C[C@@H]1CC[C@]13O[C@]14CCC(=O)[C@]4(C)CC[C@@H]23 253617189 BHQJFNUBWUVGTQ-HNCAAJEVSA-N 302.414 3.443 30 40 DGEB Cc1cccc(OC/C(O)=N/c2nc(-c3ccccc3)n[nH]2)c1 25157218 IYUUTJNKJYFZRY-UHFFFAOYSA-N 308.341 3.447 30 40 DGEB CC1(C)Cc2nc(NCCc3ccccc3)c(C#N)cc2CO1 20025247 DGWMGVMDAFCKRW-UHFFFAOYSA-N 307.397 3.459 30 40 DGEB CCCN(CCC)C1=CC(=O)C(N(CCC)CCC)=CC1=O 1665774 UZFINSCQCRGHRK-UHFFFAOYSA-N 306.450 3.150 30 40 DGEB C#CCN(CC(=O)N(C)c1ccccc1)[C@H]1CCc2ccccc21 59403834 AWSYVOREFVGTQL-FQEVSTJZSA-N 318.420 3.272 30 40 DGEB COc1ccc(Cl)cc1NC(=O)COc1ccccc1C#N 3445545 MHNGFOQDEQDKKV-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2 20827668 SHWWLGCEVAESST-UHFFFAOYSA-N 307.397 3.293 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108883894 LJOGKLAHLJHLSA-BWJWTDLKSA-N 312.413 3.266 30 40 DGEB C=CCOc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1OC 8776307 SQVHHJJTINVCNT-QGZVFWFLSA-N 310.353 3.114 30 40 DGEB c1ccc([C@@H]2C/C(=N/N3CCOCC3)c3ccccc3O2)cc1 13132691 ZJDMLNNDJAWQMT-BWHWTHMTSA-N 308.381 3.247 30 40 DGEB CCN(CC)C(=O)c1sc(NC(=O)C(C)(C)C)c(C#N)c1C 6046242 FBWRWAXVEDNKAX-UHFFFAOYSA-N 321.446 3.395 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCCCC2)n1 7096918 LUECVJMEXCRVFS-UHFFFAOYSA-N 317.458 3.455 30 40 DGEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC(=O)N2 96291470 UQGVZSBBSKOQGQ-RGVLZGJSSA-N 323.352 3.106 30 40 DGEB CCCC(=O)Nc1ccc(O)c(/C(C)=N/N2CCCCC2)c1 95947259 VMUKIFKOQHFLOE-CPNJWEJPSA-N 303.406 3.341 30 40 DGEB COc1ccc(/C=C\C(=O)O)cc1COc1ccc(C#N)cc1 34847429 NUIQTDIYZOHOCV-UITAMQMPSA-N 309.321 3.244 30 40 DGEB Cc1[nH]nc(C(F)F)c1N=C(O)c1cn(C2CC2)c(C)cc1=O 329319819 DSYHNOVOTKOLCG-UHFFFAOYSA-N 322.315 3.097 30 40 DGEB COc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1OC(F)F 47380171 HDHLUQYKYFQVRY-GQCTYLIASA-N 322.311 3.235 30 40 DGEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1 804253 RCNOVWBXEHZLTH-INIZCTEOSA-N 308.385 3.245 30 40 DGEB C=C(C)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1 529889 PAEJGUPETMTWKB-ZDUSSCGKSA-N 314.414 3.462 30 40 DGEB C=CCNC(=O)CCC(=O)N(c1ccccc1)c1ccccc1 4699956 REHZLOLXMMNTCP-UHFFFAOYSA-N 308.381 3.434 30 40 DGEB Cc1ccc(N2C(=O)N(Cc3ccccc3C#N)C(=O)[C@@H]2C)cc1 7317374 ABTJOYAVVSUDDY-AWEZNQCLSA-N 319.364 3.224 30 40 DGEB O=c1c2ccccc2ncn1/N=C/c1ccc(C(F)(F)F)cc1 21361462 MOMAGZDYASDOGK-ZVBGSRNCSA-N 317.270 3.298 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(OC(F)F)cc1 32614338 UFINYJAIKFYTSU-UHFFFAOYSA-N 316.307 3.432 30 40 DGEB CC/N=C(\NCC)NCc1ccc(Oc2cccc(F)c2)nc1 66244371 FJXZJZQHJCMQBK-UHFFFAOYSA-N 316.380 3.088 30 40 DGEB COc1cc(C(=O)N(CCC#N)C(C)C)ccc1OC(F)F 69454605 PUDIBPKEDCVREE-UHFFFAOYSA-N 312.316 3.061 30 40 DGEB N#Cc1cccc(/C=C/C(O)=N/c2nc(-c3ccoc3)n[nH]2)c1 75140269 JRGODPQAISIUKZ-SNAWJCMRSA-N 305.297 3.238 30 40 DGEB N#CCc1ccc(NC(=O)N[C@@H](CCCO)c2ccccc2)cc1 77672574 GIYOWWWICZCSBP-SFHVURJKSA-N 323.396 3.388 30 40 DGEB C#CC[C@@H]1CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104159902 GWRWQCXXBJFGRN-KDUNNAQNSA-N 316.317 3.484 30 40 DGEB C=CCN(c1ccccc1C)S(=O)(=O)c1ccc(OC)cc1 224847075 FKCXSTXQHBIUJC-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB N#Cc1c(C(F)(F)F)nn(Cc2ccc(Cl)cc2)c1N 225840164 VUPFVKLCWWQCMK-UHFFFAOYSA-N 300.671 3.057 30 40 DGEB Cc1cc(-c2noc(COc3ccc(C#N)cc3)n2)ccc1O 578018863 WHCGVQYDGFLSSN-UHFFFAOYSA-N 307.309 3.201 30 40 DGEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CCN(C)C 73584 CIPGQDINWBZFFK-UHFFFAOYSA-N 322.408 3.047 30 40 DGEB C=CCSCC(=O)N(Cc1ccc(O)cc1)Cc1ccco1 69417386 BENMPRQBYNAZLO-UHFFFAOYSA-N 317.410 3.433 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@]2(C)[C@@H]3C)cc1 104125540 KPRFTCRITSQKBM-SXZCTKSLSA-N 306.431 3.085 30 40 DGEB COC(=O)c1cc(C#N)c(Sc2ccc(OC)cc2)nc1C 1382954 WVBBGSFAFHOQEV-UHFFFAOYSA-N 314.366 3.208 30 40 DGEB COc1ccccc1OCCNc1snc(Cl)c1C#N 44974406 NNFZFKUKDKPIDM-UHFFFAOYSA-N 309.778 3.168 30 40 DGEB C[C@@H]1CN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1 170614195 KUPXCJDQBRVMBU-XOUADPBQSA-N 323.396 3.431 30 40 DGEB C#CCOC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1 226289452 AIYWNGILWJQGIT-GXTWGEPZSA-N 316.357 3.375 30 40 DGEB N#CCOc1cccc(CNC(=O)N2CCC[C@H]3CCC[C@@H]32)c1 96440242 GNFALJUZYHKHRI-WBVHZDCISA-N 313.401 3.063 30 40 DGEB Cc1cc(C#N)cc(NC2CCN([C@@H](C)c3ccncc3)CC2)n1 591822265 VKKDKOKPLFBROU-HNNXBMFYSA-N 321.428 3.294 30 40 DGEB O=C1ON=C(c2ccccc2[N+](=O)[O-])/C1=C/c1ccccc1F 32223 ANWMTDIAQMBGKK-XFXZXTDPSA-N 312.256 3.078 30 40 DGEB Cc1cccc2cc(/C=N/Cc3ccc(F)cc3)c3nnnn3c12 13534843 OEZQDFOIIRZOTG-RGVLZGJSSA-N 319.343 3.344 30 40 DGEB CC(=O)Oc1ccccc1C(=O)/C=C\c1cccc([N+](=O)[O-])c1 17328413 KHTNQYZKWWXHER-KTKRTIGZSA-N 311.293 3.416 30 40 DGEB Cc1sc(NC(=O)c2ccc([N+](=O)[O-])s2)c(C#N)c1C 4570290 NBGOCUCWNDEGTP-UHFFFAOYSA-N 307.356 3.459 30 40 DGEB O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)Nc1nonc1N2 12390800 FHOHKVWGPQHQHP-CYBMUJFWSA-N 316.748 3.309 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 4832379 PDKNSLJSMJJULW-XBXARRHUSA-N 324.332 3.141 30 40 DGEB N#Cc1ccc(CCC(=O)NCC2(c3ccccc3)CC2)cc1 11750677 HKWNWZYEYNEJIK-UHFFFAOYSA-N 304.393 3.339 30 40 DGEB O=C(O)CCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1 60212497 ZCNBQFVCHFOPMK-XNTDXEJSSA-N 308.333 3.363 30 40 DGEB CCN(CC)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1 22704737 GJVQIEMQAVNFKU-UHFFFAOYSA-N 320.436 3.158 30 40 DGEB C/C(=N/Nc1ccccc1)c1c(O)c2ccccc2n(C)c1=O 101156548 FDEVQHVLWFMTSS-UNOMPAQXSA-N 307.353 3.080 30 40 DGEB CN(Cc1ccccc1)c1nc2c(c(C#N)c1C#N)CCCC2 35323805 DDRPHMZMKPPTAR-UHFFFAOYSA-N 302.381 3.340 30 40 DGEB N#Cc1ccc(C(=O)NCc2cccc(Br)c2)cc1 44316349 CWDZAMQCQVFFGY-UHFFFAOYSA-N 315.170 3.251 30 40 DGEB C[C@H]1c2ccsc2CCN1CC(=O)Nc1ccc(C#N)cc1 7878458 ZGPNRJYYBLTSOJ-LBPRGKRZSA-N 311.410 3.178 30 40 DGEB C[S@@](=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N 4060105 PJJUQVWEHCGHLS-NRFANRHFSA-N 318.785 3.201 30 40 DGEB Cc1cccc2c1[nH]c1nc(N/N=C\c3cccs3)nnc12 4471683 MQZYZNFMVMNDAI-PXNMLYILSA-N 308.370 3.322 30 40 DGEB CCCCCCCCCCCC(=O)OCCS(=O)(=O)O 95669587 UXPUMTCLHVWFKC-UHFFFAOYSA-N 308.440 3.338 30 40 DGEB N#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCSCC1 95965308 RXKLZRBCZCMJFN-UHFFFAOYSA-N 316.348 3.247 30 40 DGEB Cc1ccccc1-c1nnc(N(C)Cc2cccc(C#N)c2)n1C 508712379 HLCGHKPMWBLVGK-UHFFFAOYSA-N 317.396 3.299 30 40 DGEB C=CCN(CC=C)C(=O)c1c(-c2cccs2)noc1[C@H](C)O 253408701 YOCAJNAWIFXGIJ-NSHDSACASA-N 318.398 3.271 30 40 DGEB biogenic,in-vitro O=C(C#Cc1ccccc1)Nc1cccc(Oc2cnccn2)c1 80545116 VJEFDGKMGGNVIZ-UHFFFAOYSA-N 315.332 3.259 30 40 DGEB CC(C)(C)[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[S@@](=O)O1 5022145 CWBMAFPHJLDATR-WZNIZKBGSA-N 314.247 3.280 30 40 DGEB Cc1ccccc1NC(=S)N/N=C/c1ccccc1[N+](=O)[O-] 3232792 NZOQPAVTEWIHKE-MHWRWJLKSA-N 314.370 3.224 30 40 DGEB Cc1cccc(C)c1NC(=S)N/N=C/C(=O)c1ccccc1 4465414 LJBLUIFMYAYPEW-WOJGMQOQSA-N 311.410 3.459 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccccc1C#N 100148552 KVPYGBFHJROQLG-VBKFSLOCSA-N 302.337 3.277 30 40 DGEB CC(=O)ON1[C@H](c2ccccc2)[N+]([O-])=C(c2ccccc2)C1(C)C 3145612 ZRAMCYVRXQQHPT-GOSISDBHSA-N 324.380 3.257 30 40 DGEB C=CCn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCCC3 2585231 QLABFEDOBMAHNH-UHFFFAOYSA-N 303.365 3.191 30 40 DGEB C#CCOc1ccc(C[C@@H]2SC(=O)N(CCCC)C2=O)cc1 6647642 VTDMFWMBHVPSHJ-HNNXBMFYSA-N 317.410 3.105 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)N[C@@H](C)C(=O)O 100922011 VMJWGDJXDFPKEM-AWEZNQCLSA-N 321.483 3.300 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1 546642 FYVLWKXURUOASA-MRXNPFEDSA-N 311.312 3.315 30 40 DGEB CN(C)Cc1ccc(CN(C)C(=O)Nc2ccc(C#N)cc2)cc1 58232227 FDHLFMZFYSEFHV-UHFFFAOYSA-N 322.412 3.284 30 40 DGEB C=CCn1c(SCCC#N)nc2sc(C)c(C)c2c1=O 8776972 FDRXTUQJQIMAFP-UHFFFAOYSA-N 305.428 3.267 30 40 DGEB N#C[C@@H](NC(=O)C[C@@H]1CCOc2ccccc21)c1ccsc1 96410127 ZXZVXDMZVZSKFG-SWLSCSKDSA-N 312.394 3.385 30 40 DGEB Cc1cc(C)n([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n1 71870904 HKLFVWUTLBXTGQ-INIZCTEOSA-N 314.433 3.138 30 40 DGEB CC1(C)CC(N/C=C/C(=O)c2ccc(F)cc2)CC(C)(C)N1 35679134 XVZCUSKUDHLSHL-MDZDMXLPSA-N 304.409 3.421 30 40 DGEB N#Cc1cccc(C(=O)NCc2cc(-c3cccs3)on2)c1 38753945 PRPHRWFPVBOIAV-UHFFFAOYSA-N 309.350 3.205 30 40 DGEB C=CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(OC)cc1 224847352 UORHSXJASBXURH-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)c(Cl)c1 5092593 DLDPUPIDBXQEIN-GIDUJCDVSA-N 317.692 3.377 30 40 DGEB CCS(=O)(=O)/C=C(/C(=O)c1ccccc1)c1ccccc1 17022162 DESHGPREHVHEGD-DTQAZKPQSA-N 300.379 3.345 30 40 DGEB O=C(C[n+]1ccc2ccccc2c1)c1cc2ccccc2oc1=O 1884052 QJCZJRYMWSLSFC-UHFFFAOYSA-N 316.336 3.117 30 40 DGEB biogenic Cc1cc(C)c(C#N)c(N2CCN(c3ccccc3F)CC2)n1 22796994 DGPIQUPWBAGIGD-UHFFFAOYSA-N 310.376 3.036 30 40 DGEB CCOC(=O)c1cc(CC)sc1NC=C1C(=O)CCCC1=O 100519230 KMKOBFDFMGVYKT-UHFFFAOYSA-N 321.398 3.105 30 40 DGEB Cc1cccc2nc(C(=O)Nc3ccc(C#N)c(Cl)c3)cn12 7990392 LMCAVOLRNKJOQD-UHFFFAOYSA-N 310.744 3.420 30 40 DGEB COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1C(=O)O 100287259 OOVHVVGWQVZXKW-CXUHLZMHSA-N 300.270 3.052 30 40 DGEB CO/N=C(\C(=O)OC)c1ccccc1COc1ccccc1C 900704 ZOTBXTZVPHCKPN-ZPHPHTNESA-N 313.353 3.098 30 40 DGEB in-vitro CC1=C/C(=N/c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)=CC1=O 101185092 UBIDTHVOXVZXTG-SILNSSARSA-N 321.380 3.032 30 40 DGEB N#Cc1cccc(CNCc2ccc(Cn3cccn3)cc2)c1 48301151 BBSRUBDYVJHGJY-UHFFFAOYSA-N 302.381 3.093 30 40 DGEB C=CCNc1nnc(SCc2cn3cc(C)ccc3n2)s1 5754070 UDKLJXNPPNPNOU-UHFFFAOYSA-N 317.443 3.384 30 40 DGEB COc1cc(/C=C2\COc3ccccc3C2=O)cc2c1OCCO2 7747268 ODBZWCSEQPEDCE-MDWZMJQESA-N 324.332 3.125 30 40 DGEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)[C@@H](C#N)c1ccccn1 71820772 KRNXODPZXNGMMO-HNAYVOBHSA-N 319.364 3.233 30 40 DGEB COc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)c(OC)c1 225960566 IYWRUUPMLVORQS-GOSISDBHSA-N 310.353 3.124 30 40 DGEB Cc1ccccc1OCCN1C(=O)/C(=N\O)c2ccc(C)c(C)c21 46084666 WGVIOFMDPOVSIC-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB COc1cc(/C=C2\C(=O)ON=C2C)ccc1OCCC(C)C 96193652 INTAJSPALZMXSU-ZROIWOOFSA-N 303.358 3.436 30 40 DGEB COc1cc(/C=C\C(=O)c2cc(F)ccc2O)cc(OC)c1O 97439022 HGASVACQEFKUBG-HYXAFXHYSA-N 318.300 3.150 30 40 DGEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cc(C)cs1)C2 1565554377 PQKQSLLFMLSAMF-QGZVFWFLSA-N 304.459 3.313 30 40 DGEB Cc1nnc(NC[C@H]2CCO[C@@H]2c2ccccc2)c(C#N)c1C 78357832 BSVUNDZJSZYYRR-NVXWUHKLSA-N 308.385 3.155 30 40 DGEB CCOC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1 8703014 YFFVVRNKNGDMMQ-UHFFFAOYSA-N 311.297 3.387 30 40 DGEB S=C(N/N=C/c1ccccc1Cl)N[C@H]1C[C@@H]2CC[C@@H]1C2 100212685 LLPFHMYRJNWXKX-ZDYVHJHCSA-N 307.850 3.327 30 40 DGEB C#CCN(Cc1nnsc1Cl)[C@H]1CCc2ccccc21 58008241 BKMPNXRKSZDBHI-AWEZNQCLSA-N 303.818 3.314 30 40 DGEB N#CC1CCN(C(=O)NCCc2cccc3ccccc23)CC1 58218021 JREWPUOOPMOKMF-UHFFFAOYSA-N 307.397 3.327 30 40 DGEB CCc1nc(C#N)c(NC[C@@H](c2ccccc2Cl)N(C)C)o1 27990679 ARDYUSTWYMFWCH-AWEZNQCLSA-N 318.808 3.477 30 40 DGEB Cc1cccc2c1N=C(O)/C2=N\Nc1nncc2ccccc12 13096886 TUTDMNRLKPAJBY-UHFFFAOYSA-N 303.325 3.356 30 40 DGEB CCN(CC)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1 5311778 GGEUKRDLHLJGKX-GZTJUZNOSA-N 303.797 3.422 30 40 DGEB CC(C)c1ocnc1CO/N=C(/N)Cc1ccccc1Cl 92312643 CZIBDQBXWCLEBE-UHFFFAOYSA-N 307.781 3.483 30 40 DGEB C[C@@H](Oc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O 408856913 MGCYENJHPDVYDZ-VBYYMIJXSA-N 314.297 3.197 30 40 DGEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)[C@H](O)CO 221660045 QJBFATPMWCHROY-DDGQWOKHSA-N 322.489 3.447 30 40 DGEB biogenic,in-vitro C=CCNC(=O)Nc1cccc(CSC2CCOCC2)c1 96407997 LUTJKNNDJHAPGU-UHFFFAOYSA-N 306.431 3.406 30 40 DGEB CC(C)=NN1C(=S)NC2(CCCCC2)[C@@H]2CCCC[C@]21O 5377827 WOVKALGXZDOIAT-BBRMVZONSA-N 309.479 3.154 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)NC2CCCCC2)n1 118912 RJAQDKMGVZDKPF-UHFFFAOYSA-N 303.431 3.111 30 40 DGEB CCc1cccc(C)c1NC(=O)C(=O)[C@H](C#N)c1ccccc1 1613695 BTPHRMIOYDPOLV-MRXNPFEDSA-N 306.365 3.372 30 40 DGEB Cc1ccccc1CN1CCC(Nc2ncccc2C#N)CC1 52406900 ZFNDNJVWCUGSSO-UHFFFAOYSA-N 306.413 3.338 30 40 DGEB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Oc1ccc(C#N)cc1 7005016 XZJMXFASVPPNAM-HOTGVXAUSA-N 322.408 3.463 30 40 DGEB N#Cc1ccc(CSCC(=O)NCCc2ccccc2)cc1 58236610 HOCVVOOUMDMTIE-UHFFFAOYSA-N 310.422 3.150 30 40 DGEB Cc1cc(=O)oc2cc(OCCOc3ccc(C#N)cc3)ccc12 12811471 WMZPUNOSKPXKBY-UHFFFAOYSA-N 321.332 3.431 30 40 DGEB Cc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 69440393 QAIUFTCJCMLSKQ-UHFFFAOYSA-N 300.383 3.104 30 40 DGEB Cc1cc2ncn(/N=C/c3cc([N+](=O)[O-])ccc3O)c2cc1C 5119045 WUMROXMHPZIPGM-QGMBQPNBSA-N 310.313 3.149 30 40 DGEB CCc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1 4453189 IQOUIGZAAFBTOB-CQSZACIVSA-N 313.378 3.176 30 40 DGEB CC(C)CN/C(=N\Cc1cccs1)NCc1ccccn1 75583213 WZKMHBLCDITVKI-UHFFFAOYSA-N 302.447 3.035 30 40 DGEB C#CCOc1ccc(C(=O)N2CC=C(C(F)(F)F)CC2)cc1 89261852 FCRZRJCWJMPRPI-UHFFFAOYSA-N 309.287 3.033 30 40 DGEB N=C1S/C(=C\c2cccc(O)c2)C(=O)[C@H]1c1nccs1 138169315 ROHFSZUDRPZKDC-NDWBMXITSA-N 302.380 3.267 30 40 DGEB CCc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218648013 XTUASSYGRGTCIO-KSZLIROESA-N 314.406 3.004 30 40 DGEB Cc1nsc(C)c1CN1CCC(C#N)(c2ccccn2)CC1 576049736 JLIZIBZPRFLANM-UHFFFAOYSA-N 312.442 3.212 30 40 DGEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1ccccc1[N+](=O)[O-] 96416373 GHTYOZIWFMFLTE-UHFFFAOYSA-N 319.324 3.082 30 40 DGEB Oc1c(/C=N/c2nnc[nH]2)cc(Br)c2ccccc12 295414 XIJOELMKLABAEF-GIDUJCDVSA-N 317.146 3.177 30 40 DGEB C[C@@H](NS(=O)(=O)c1ccccc1C#N)c1cccc(Cl)c1 7305291 AGTGODBWTWFHAI-LLVKDONJSA-N 320.801 3.251 30 40 DGEB N#Cc1ncn(Cc2cc(-c3ccc(Cl)cc3Cl)no2)n1 14144549 WOHXSQWZRHAPGI-UHFFFAOYSA-N 320.139 3.160 30 40 DGEB C#CCn1/c(=N/C(=O)C2CC2)sc2c3ccccc3ccc21 100910266 UYOVMJTWMNSKLR-HNENSFHCSA-N 306.390 3.327 30 40 DGEB C=CCNc1nc(Cl)nc(NCc2ccc(Cl)cc2)n1 4560025 GQXHVAWRFJNWDM-UHFFFAOYSA-N 310.188 3.388 30 40 DGEB CCOc1ccc(C(=O)/C=C/c2ccc(C(=O)NC)cc2)cc1 32760958 GEYMSAHNSADPKL-AWNIVKPZSA-N 309.365 3.341 30 40 DGEB C#Cc1cccc(N(CC)S(=O)(=O)c2cccc(F)c2F)c1 103060892 REKIDBWSMFIEHU-UHFFFAOYSA-N 321.348 3.161 30 40 DGEB C=CCOc1ccc(-c2nonc2NC(=O)CC(C)C)cc1 12391099 RUODZLCBDLBLIW-UHFFFAOYSA-N 301.346 3.286 30 40 DGEB CCc1nccn1[C@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1 70021799 RWCZIPRIOJKRHD-HNNXBMFYSA-N 314.433 3.083 30 40 DGEB CC(C)n1c(SCc2ccc(C#N)cc2)nnc1N(C)C 69571542 FMVYEBFQAXIWJU-UHFFFAOYSA-N 301.419 3.089 30 40 DGEB CC(C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)OC(C)(C)C 89891083 YDWSXURVZPGGTJ-AWEZNQCLSA-N 317.389 3.046 30 40 DGEB C[C@@H](Sc1ncc(C#N)c(N)n1)c1ncc(C(C)(C)C)o1 84667927 LATDWXJNVWYDBG-MRVPVSSYSA-N 303.391 3.069 30 40 DGEB COc1ccc2[nH]cc(CC(=O)O[C@H]3CCCC[C@H]3C#N)c2c1 78612030 NOKQEJIITUJFMU-SJCJKPOMSA-N 312.369 3.345 30 40 DGEB N#Cc1c(F)cccc1NCCNC(=O)CCC1CCCC1 47341182 JJEKQPVMLRPJOD-UHFFFAOYSA-N 303.381 3.196 30 40 DGEB C[C@H](COc1ccccc1C(F)(F)F)NC(=O)C(C)(C)C#N 55634822 WHDCIQJGRGUIMH-SNVBAGLBSA-N 314.307 3.139 30 40 DGEB O=[N+]([O-])c1cc(/C=N/c2ccccc2S)c(O)c([N+](=O)[O-])c1 3086984 WZUMCCCFILPFLU-VGOFMYFVSA-N 319.298 3.248 30 40 DGEB CSC(=S)N/N=C(\Cc1ccccc1)c1ccccn1 8659473 WNHXHBIYTAKJSE-SAPNQHFASA-N 301.440 3.266 30 40 DGEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccc(C)s1 107747209 VLFOQSZKAHBOAN-USXIJHARSA-N 307.459 3.239 30 40 DGEB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(C#N)cc1 3223242 MYXZAMNXSUCTRU-OAHLLOKOSA-N 308.381 3.075 30 40 DGEB CC(C)n1ncc2cc(NC(=O)c3ccc(C#N)cc3)cnc21 12809304 LMCDKWUIHYNZPN-UHFFFAOYSA-N 305.341 3.136 30 40 DGEB CC(=O)[C@@H]1[C@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4450391 HKIHEEQDLLDBIF-FGTMMUONSA-N 305.381 3.165 30 40 DGEB Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)C(=O)[C@@H]2C)cc1 8638006 XHZLGNXUJWBRHF-AWEZNQCLSA-N 319.364 3.224 30 40 DGEB C=CCO[C@@H](C)C(=O)N[C@H](Cc1ccc(C)cc1)c1ccccn1 79360643 RVRFOEQGOMRESJ-QFBILLFUSA-N 324.424 3.381 30 40 DGEB C[C@@H](C#N)CN(C)c1ncc2scc(Br)c2n1 521396775 HCPMWBWUAYZCCU-ZETCQYMHSA-N 311.208 3.050 30 40 DGEB N#Cc1ccc(/C=C/c2cc(C(=O)O)ncn2)c(C(F)(F)F)c1 570442036 CBDUWGCPPJYIHT-ONEGZZNKSA-N 319.242 3.236 30 40 DGEB C=CCN1C(=O)/C(=C\c2ccc(OC)c(F)c2)SC1=S 96891335 BQNBABDJEYIRCA-XYOKQWHBSA-N 309.387 3.222 30 40 DGEB COc1ccc([C@H](C#N)S(=O)(=O)c2ccc(C)cc2)cc1 15021014 YYOBEOUEZLGYJD-INIZCTEOSA-N 301.367 3.042 30 40 DGEB O=C(COC(=O)c1cc2ccccc2o1)C1=C[C@H]2C=CC=C[C@H]2O1 19626833 UALAGWRPJTYHGP-IUODEOHRSA-N 322.316 3.184 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2=O 4933992 BSTPERJCWOMXPM-UOXPXSMQSA-N 319.445 3.399 30 40 DGEB Cc1ccc2c(c1)OC(=O)/C(=C/C(=O)c1cccc([N+](=O)[O-])c1)N2 101545476 SECRJVKEPXWXQQ-ZROIWOOFSA-N 324.292 3.001 30 40 DGEB COc1cccc(/C=N/n2c(C)c3c(C)nnc(C)c3c2C)c1O 1253829 HVIRIODIAIPXFR-DJKKODMXSA-N 324.384 3.261 30 40 DGEB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C#N)cc12 3433864 XRNNZHQGCLACQT-JTQLQIEISA-N 311.366 3.464 30 40 DGEB Cc1ccc(C)c(-n2nnnc2SCc2ccc(C#N)cc2)c1 6098932 AEUMHWUXAUQTJQ-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB Cc1ccc(C)c2c(C)c(C(=O)N[C@]3(C#N)CCSC3)oc12 69599772 TUZYCDQADXDQLJ-KRWDZBQOSA-N 314.410 3.487 30 40 DGEB Cc1nc2cc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)ccc2o1 14169327 DVYZOXYAJMEYOC-NSHDSACASA-N 321.336 3.414 30 40 DGEB COc1ccc(/C(C)=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1 4923037 SZXYTJSRSCPCKX-MHWRWJLKSA-N 301.302 3.145 30 40 DGEB C#C[C@@H](Cc1ccccc1)OC(=O)c1ccc(C)c([N+](=O)[O-])c1 95444244 QDQGGMBPZANHDL-INIZCTEOSA-N 309.321 3.305 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(OCC)C2CC2)c(C#N)c1 225836579 NBKYIBSJAMXOJY-GOSISDBHSA-N 316.401 3.491 30 40 DGEB C#CCSc1nc(-c2ccccc2)c2c(c1C(N)=O)CCCC2 95117546 WWUFPDPUIZHRCS-UHFFFAOYSA-N 322.433 3.452 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc(Br)cn2)c(F)c1 4842102 XBKGKUGCELBYIG-UHFFFAOYSA-N 320.121 3.107 30 40 DGEB C/C(=N\c1ccccc1)C1=C(O)[C@H](Cc2ccccc2)NC1=O 100061732 IHXKJZIDPGITHW-UOEVCUDDSA-N 306.365 3.332 30 40 DGEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1ccc3ccccc3n1)CCO2 107720845 ICOOWDUFQCGIBG-AQNXPRMDSA-N 324.424 3.169 30 40 DGEB CCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21 1831025 MUCSOWGKQWXALB-UHFFFAOYSA-N 316.401 3.341 30 40 DGEB C=CCn1c(-c2ccc(Cl)cc2)cnc1S[C@H](C)C(N)=O 13135976 CXKYLFJHSQRVJV-SNVBAGLBSA-N 321.833 3.355 30 40 DGEB CCOC(=O)c1nnsc1N/N=C/c1ccc(C(C)C)cc1 4478095 AFBIHOWSPZFRJG-CXUHLZMHSA-N 318.402 3.284 30 40 DGEB C#Cc1cccc(N(CC)C(=O)c2cnc3ccccc3n2)c1 69630025 DRBSWZLKFWGSFB-UHFFFAOYSA-N 301.349 3.278 30 40 DGEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccccc1 5450871 FYZUJLQOIDMTMM-LGMDPLHJSA-N 321.376 3.217 30 40 DGEB C=CCN[C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 19855926 MBODHYNYAFGECV-GFCCVEGCSA-N 321.635 3.197 30 40 DGEB CCc1ccc(NC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 9742513 UXDXYDQBGABWRR-UHFFFAOYSA-N 307.353 3.353 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1OCC[C@H]1CNCC(C)(C)CCC#N 76042688 HMXAWNMUSPLGOI-RDJZCZTQSA-N 318.465 3.034 30 40 DGEB CCn1cc(C#N)c(=O)c2cc(F)c(N3CCCCCC3)cc21 85346154 OETRYYGZSNDTGC-UHFFFAOYSA-N 313.376 3.413 30 40 DGEB CN(C)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 100249040 ATHHDGJTBNMUCC-HMMYKYKNSA-N 309.413 3.340 30 40 DGEB CN(CC(=O)N[C@](C)(C#N)C1CC1)Cc1ccc2ccccc2c1 8127697 XPIXPNWKXLTRSR-HXUWFJFHSA-N 321.424 3.080 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(C)c1 22614201 COIFXUQMSFYEGU-UHFFFAOYSA-N 308.381 3.472 30 40 DGEB N#C[C@@H]1C[C@H](C(=O)c2ccccc2)N2N=Cc3ccccc3[C@H]12 5120411 KSMJKRXSNQNEPZ-JQHSSLGASA-N 301.349 3.172 30 40 DGEB C=CCNC(=O)c1ccccc1SCc1c(C)noc1C 15941012 ODJPIRTUMKBLJS-UHFFFAOYSA-N 302.399 3.500 30 40 DGEB N#CC1(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)CCCCC1 76018786 OPRNMPQWQOBALW-MRXNPFEDSA-N 314.385 3.267 30 40 DGEB C#CC[C@@H](NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1 95441215 JGJVXEVJYZMEJP-MRXNPFEDSA-N 321.348 3.008 30 40 DGEB Cc1c(CNCCSCc2ccccc2F)cc(C#N)n1C 78421940 VJIRGZUGLREZIV-UHFFFAOYSA-N 317.433 3.367 30 40 DGEB Cc1nc2cc(C(=O)N(CCC#N)CCC(C)C)ccc2n1C 78419795 VJZRDRPCLNSGLU-UHFFFAOYSA-N 312.417 3.284 30 40 DGEB CC(C)c1nc(C(=O)N[C@H](C#N)c2cccc(Cl)c2)c[nH]1 73310124 RLPFVTHFCKDBCL-GFCCVEGCSA-N 302.765 3.181 30 40 DGEB COc1cccc(CCC(=O)Nc2ccc(CC#N)cc2)c1F 252508205 XGDKGQMFUHKBLZ-UHFFFAOYSA-N 312.344 3.472 30 40 DGEB Cc1cccc(N2CCN(Cc3ccc(C#N)cc3F)CC2)c1 29632812 KDWALIJWTQCXDW-UHFFFAOYSA-N 309.388 3.328 30 40 DGEB COc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1 555493 MEDFKFHQIXAAGU-UHFFFAOYSA-N 319.364 3.469 30 40 DGEB Cc1cccc(C)c1OC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 36714126 YYGOFKJNPRPPCI-UHFFFAOYSA-N 314.267 3.107 30 40 DGEB O=C1N[C@H](c2ccccc2)/C(=C(\O)c2ccc(Cl)cc2)C1=O 102598762 DKSKWYQMPBCSOJ-SXWSKBOKSA-N 313.740 3.049 30 40 DGEB C#CCCOC(=O)c1cc(-c2ccccc2)nc2c1cnn2CC 52746433 HQTUGVMOLVFIPK-UHFFFAOYSA-N 319.364 3.298 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1 552312 SJWUSLOWPAJDIR-MRXNPFEDSA-N 311.312 3.315 30 40 DGEB COC(=O)c1ccc(/C=N/c2cccc(/C=C/C(=O)O)c2)cc1 3040909 HBSCAQALQAFWGM-PFPWIQQFSA-N 309.321 3.322 30 40 DGEB CCCCCCCCCCCCN(CC(=O)O)CC(=O)O 100069855 MFMNADOFNGXVAW-UHFFFAOYSA-N 301.427 3.379 30 40 DGEB CN(C)c1nc(Cl)c(C#N)c2c1CCN2Cc1ccccc1 13537089 WPSZUHBQCXDDBW-UHFFFAOYSA-N 312.804 3.235 30 40 DGEB C/C(=N\Nc1ncnc2ccccc12)c1cccc([N+](=O)[O-])c1 4536783 DVTXWQMMDIABOT-YBFXNURJSA-N 307.313 3.374 30 40 DGEB CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 5512658 CFNWFMAHVCDYNS-UHFFFAOYSA-N 321.380 3.293 30 40 DGEB N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1 7951440 CWILNGFIXZSOMM-UHFFFAOYSA-N 321.380 3.176 30 40 DGEB C=CCn1c(SCC2CCOCC2)nnc1-c1ccccn1 89913999 QVBQMINDNFPVSB-UHFFFAOYSA-N 316.430 3.045 30 40 DGEB COc1cccc(O[C@H](C)C(=O)Nc2ccc(CC#N)cc2)c1 216286868 KVEDTHLHOIYBBK-CYBMUJFWSA-N 310.353 3.167 30 40 DGEB Cc1ccc([C@@H](C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)o1 40105609 VXRSLNOVAPWMDY-SNVBAGLBSA-N 324.789 3.153 30 40 DGEB CC(=O)c1ccc(NC(=O)CO/N=C(\C)c2cccs2)cc1 348343 JCDQPQRLLOXCES-WOJGMQOQSA-N 316.382 3.330 30 40 DGEB C/C(O)=N/S(=O)(=O)c1ccc(/N=C/c2ccc(C)s2)cc1 586793 GBPGZHPCMUXHDC-OQLLNIDSSA-N 322.411 3.472 30 40 DGEB Cc1sc2nc(C)n(/N=C/c3ccc(C#N)cc3)c(=O)c2c1C 3339078 HJYCXLPSXMNYPH-DJKKODMXSA-N 322.393 3.137 30 40 DGEB N#Cc1ccc(Cl)cc1NC(=O)COc1ccccc1C#N 3445419 CTZKMNCKUZMBKC-UHFFFAOYSA-N 311.728 3.101 30 40 DGEB Cc1nc(SCC(=O)N2CCCCCC2)c(C#N)c(C)c1C 5172569 QDNTUXPACMFYAI-UHFFFAOYSA-N 317.458 3.373 30 40 DGEB COc1cc(Cl)c(NC(=O)c2cccc(C#N)c2)cc1OC 14802450 BBHDOEYPJYBYMK-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB Cc1nc(SCC(=O)Nc2sccc2C#N)nc(C)c1C 8705487 HZLLJIQAHJDIPY-UHFFFAOYSA-N 318.427 3.066 30 40 DGEB COc1ccc(OC)c(C2=C/C(=N/Nc3ccccc3)C(=O)O2)c1 408724664 DJHXMOHRHNIDAD-HKWRFOASSA-N 324.336 3.070 30 40 DGEB CN(C)CCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 77631256 YBOFYXZCPDQXPX-UHFFFAOYSA-N 324.384 3.143 30 40 DGEB COc1ncccc1C(=O)[C@H](C#N)c1nc(C(C)C)cs1 91698085 XTWLOKAGNWBLIB-NSHDSACASA-N 301.371 3.160 30 40 DGEB Cc1ccn(Cc2csc(-c3ccsc3)n2)c(=O)c1C#N 97094705 VNRWADDUVUDPKD-UHFFFAOYSA-N 313.407 3.262 30 40 DGEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1cccc(F)c1F 96416378 NBYUNJAFPTXVLL-UHFFFAOYSA-N 310.307 3.452 30 40 DGEB CN1/C(=C\C(=O)c2cccnc2)C(C)(C)c2cc([N+](=O)[O-])ccc21 32689290 SIBAQRVQCJYNHP-YVLHZVERSA-N 323.352 3.484 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C(C)(C)C)cc1 147727 BEEKCAHRNQNEIG-INIZCTEOSA-N 310.401 3.454 30 40 DGEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc3c(c1)OCO3)C2 4867042 OCHBBYWDBVERID-AUUYWEPGSA-N 313.397 3.414 30 40 DGEB Fc1ccccc1/C=N/n1c(S)nnc1-c1cccs1 28379795 ZKJUMZPTBGGECS-OVCLIPMQSA-N 304.375 3.317 30 40 DGEB CCN(CC)CCNc1ncc2c(c1C#N)Nc1ccccc1C2 537068 SLYMGKQWHWQTSG-UHFFFAOYSA-N 321.428 3.355 30 40 DGEB CCCCCCCCCCN(C)CCOCCOCCO 100069998 VGEGUGLUHVANHO-UHFFFAOYSA-N 303.487 3.084 30 40 DGEB COc1ccccc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 19972676 ODONBOKJCSKRKZ-UHFFFAOYSA-N 323.392 3.396 30 40 DGEB N#Cc1ccc(NC(=O)CCCNc2ccccc2[N+](=O)[O-])cc1 12555879 LHUQXBODEHNDPE-UHFFFAOYSA-N 324.340 3.297 30 40 DGEB C=CCN1C(=O)/C(=C\c2ccc(OCC)cc2)SC1=S 1505814 OXYGUYZBFOFLOA-JLHYYAGUSA-N 305.424 3.473 30 40 DGEB COc1cc(C#N)ccc1OCc1ccc(-n2cccn2)cc1 12981151 VPWJJTYPRXLDIL-UHFFFAOYSA-N 305.337 3.332 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc3cc([N+](=O)[O-])ccc3n2)cc1 84776484 MTMQTGITTCPRJD-UHFFFAOYSA-N 318.292 3.267 30 40 DGEB COc1ccc(CN/N=C/c2c[nH]c3ccccc23)cc1OC 20196012 BXHKUCDWMMBIQC-CIAFOILYSA-N 309.369 3.309 30 40 DGEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC)c(C#N)c1 225800158 KAFYGIOZTUOGOB-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB CCCC/C(O)=N/S(=O)(=O)Cc1cc(Cl)ccc1F 95416031 MMWYBNMTQHZCPI-UHFFFAOYSA-N 307.774 3.456 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CNc1cccc(Cl)c1Cl 40007980 IDKAKGXGCOBSDF-AWEZNQCLSA-N 314.216 3.460 30 40 DGEB COc1ccc(Sc2nc3sccn3c2/C=N/O)cc1 100911609 DYNKRSGLXAHNBP-RIYZIHGNSA-N 305.384 3.364 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118926614 NTXUQUJELIYORY-BXNKJEFBSA-N 318.457 3.240 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H]1CCc2ccccc21 12999301 JHLDODOCTKUXNK-UGSOOPFHSA-N 306.365 3.129 30 40 DGEB CCn1c(N/N=C(\C)c2ccc(C)o2)nc2ccccc2c1=O 19332646 TVBFIPLYKLUEEF-XDHOZWIPSA-N 310.357 3.154 30 40 DGEB CCc1nc(CC(=O)Nc2cc(C#N)cn2C(C)(C)C)cs1 71887966 NAOFHBPSXUUETK-UHFFFAOYSA-N 316.430 3.315 30 40 DGEB Cc1cc(N2CCOC(C)(C)C2)n2c(nc3ccccc32)c1C#N 97286620 GZWJNVPZOIHYET-UHFFFAOYSA-N 320.396 3.283 30 40 DGEB CC(=O)N1CCC(CCNc2nc3ccccc3cc2C#N)CC1 95964922 XUCYTIDREAGBNU-UHFFFAOYSA-N 322.412 3.167 30 40 DGEB Cc1cc(NC(=O)[C@@H](C)SCc2cc(C#N)ccc2F)no1 9954636 IVIKFJBAUIWUCA-SNVBAGLBSA-N 319.361 3.254 30 40 DGEB CC1(C#N)CCN(C(=O)N[C@H](C2CCCC2)C(F)(F)F)CC1 408342531 XWUIFMWYERGGGB-GFCCVEGCSA-N 317.355 3.443 30 40 DGEB Cc1cc(C)nc([C@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)n1 78410993 CNEJCUZSLKXILJ-SNVBAGLBSA-N 305.259 3.001 30 40 DGEB CC(C)(C)OC(=O)N1CCC[C@H]1CSc1ncccc1C#N 85333695 RLUUEXLVXGXIAL-ZDUSSCGKSA-N 319.430 3.445 30 40 DGEB Cc1ccn2c(=N)c(C#N)c(NCc3ccccc3Cl)nc2c1 222373242 DYEDSXYHDUWIRI-UHFFFAOYSA-N 323.787 3.259 30 40 DGEB CO[C@@](C)(C(=O)Nc1ccc(OCC(C)C)c(C#N)c1)C1CC1 225812688 XPYLWYOLLXYDEY-GOSISDBHSA-N 316.401 3.347 30 40 DGEB CN(C)c1ccc(/C=C/C(=O)c2ccc(NC(N)=O)cc2)cc1 5549588 KTQZRTIIRXKOAG-LFYBBSHMSA-N 309.369 3.139 30 40 DGEB C=C(C)CN(CC)C(=O)c1ccccc1NC(=O)NC(C)C 69487400 CZNYTZFYUBMIGL-UHFFFAOYSA-N 303.406 3.255 30 40 DGEB COc1ccc(N2CCC(Nc3ncccc3C#N)CC2)cc1 65589220 HSTJONBBBASRLA-UHFFFAOYSA-N 308.385 3.043 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)c1cc(-c2ccccc2)on1 65610435 SHHMQCKRVZWORW-UHFFFAOYSA-N 321.336 3.491 30 40 DGEB Cc1n[nH]c(=S)n(/N=C/c2ccc(-c3ccccc3)cc2)c1=O 6685102 FKLDUZDGRLBWCC-WOJGMQOQSA-N 322.393 3.159 30 40 DGEB C=CCOc1cc(C(=O)NCc2cccnc2)cc2occc12 72240250 GKVWIWHLXRXYMO-UHFFFAOYSA-N 308.337 3.323 30 40 DGEB CC(=O)Nc1nnc(S[C@H](C)c2cccc(C#N)c2)s1 225500238 KOGCQFUTKYBGTG-MRVPVSSYSA-N 304.400 3.221 30 40 DGEB C=CCN(c1ccc(F)cc1F)S(=O)(=O)c1cccs1 225134481 OTHNONVSSLJZBA-UHFFFAOYSA-N 315.366 3.408 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C\[C@@H](C)c2ccccc2)cc1 5081171 FABLDYRFCHIOEM-MTOJCTJASA-N 302.399 3.063 30 40 DGEB C/C(=N/Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2 13135826 DFPRJFHWJZDJFP-JAIQZWGSSA-N 308.341 3.170 30 40 DGEB C=CCNC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N 4876157 VDNLLFFKKGOOKH-UHFFFAOYSA-N 311.410 3.118 30 40 DGEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C 6067934 XSQAQKNJHGGMRV-CHZZJNJQSA-N 300.442 3.428 30 40 DGEB CCc1ccc(C(=O)NC(=S)Nc2ccccc2C#N)cc1 9064162 OPILPEPBDWIVAM-UHFFFAOYSA-N 309.394 3.247 30 40 DGEB COc1ccc(C(=O)N2C[C@@]3(C)[C@H]4CC[C@@]3(C)[C@@]2(C#N)C4)cc1 100867213 AYMVVMFGAXXRTM-FZDIXFNVSA-N 310.397 3.240 30 40 DGEB CCOc1ccc(NC(=O)[C@H](C#N)Cc2ccc(OC)cc2)cc1 57525073 XQILGPUJGLPIBU-HNNXBMFYSA-N 324.380 3.415 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1 22469032 AUFFQJDCWZVXBK-UHFFFAOYSA-N 302.236 3.132 30 40 DGEB C=CCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccccc1 4828760 FEMOCSLIXIJWDV-GPLLRDDGSA-N 306.456 3.240 30 40 DGEB CN(C(=O)COc1ccccc1C#N)[C@@H]1CCCc2ccccc21 9596528 GVFFDAZVRONSBA-GOSISDBHSA-N 320.392 3.473 30 40 DGEB C#CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1OC 408605770 GQQKXECDXHJXNU-UHFFFAOYSA-N 312.325 3.228 30 40 DGEB CS(=O)(=O)/N=C(\O)CCCc1cc(Cl)sc1Cl 88799990 KDECFSLKTOEKKW-UHFFFAOYSA-N 316.231 3.294 30 40 DGEB CCOc1cc([C@@H](OC[C@H]2CO2)C(F)(F)F)ccc1OC 95095992 INPQCAZGXJXNSW-ZWNOBZJWSA-N 306.280 3.113 30 40 DGEB O=C(O)C(F)(F)C(F)(F)Oc1cccc(C(F)(F)F)c1 1083805014 OFNNXZMBQUHYMX-UHFFFAOYSA-N 306.133 3.397 30 40 DGEB CC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 5640203 SEPSPNISEZJNDI-ZCXUNETKSA-N 316.426 3.396 30 40 DGEB O=C(OCC(F)(F)F)OCC(F)(F)[C@H](F)C(F)(F)F 169795645 IGDODZJHKUESDP-VKHMYHEASA-N 308.096 3.238 30 40 DGEB COC(=O)c1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 5289431 BKOFREJUSFOHNX-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB N#Cc1cc2ccccc2nc1N1CC(N2C[C@H]3CCC[C@@H]3C2)C1 1889130265 LFORTQBFTMBKTO-HZPDHXFCSA-N 318.424 3.027 30 40 DGEB N#C[C@H](c1ccccc1)N1CCCN([C@@H](C#N)c2ccccc2)C1 19319598 NFUHFXXKABJBBQ-BGYRXZFFSA-N 316.408 3.481 30 40 DGEB CO/N=C(/C)c1ccc(/N=C/C2C(=O)c3ccccc3C2=O)cc1 100947045 PCQUOCBKHJIOLP-PXQYURKDSA-N 320.348 3.455 30 40 DGEB CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)c1 102417407 YZOKBMCMBZGNHX-RQZCQDPDSA-N 316.313 3.328 30 40 DGEB COc1cc([N+](=O)[O-])cc(/C=N/c2c(C)cccc2O)c1O 8556592 JXJIQNRTDUJVDK-LZYBPNLTSA-N 302.286 3.074 30 40 DGEB C[C@H](C#N)CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1 18130292 IIDJKHPGABGCQO-QSJBWMMGSA-N 323.425 3.303 30 40 DGEB N#Cc1ccc(NC(=O)COC(=O)CC2CCCCC2)cc1 6928922 SGVQTODDPFVHNM-UHFFFAOYSA-N 300.358 3.010 30 40 DGEB COc1cc(/C=C/C(=O)c2ccsc2)c(OC)c2c1OCO2 15109292 YSJXEKGPUQUXJY-ONEGZZNKSA-N 318.350 3.390 30 40 DGEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cccc(O)c2)c1C 8078843 LZNXHPJPOYHKFM-CMDGGOBGSA-N 313.353 3.410 30 40 DGEB CC(C)(C)[C@H](C#N)/N=C(\O)[C@H]1CCN(c2ccc(F)cc2)C1=O 85439770 JMHOCEAITQGZQP-KGLIPLIRSA-N 317.364 3.073 30 40 DGEB CCc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)c(O)c2)cc1 409178230 LJDXEADMABQRDF-MDZDMXLPSA-N 311.337 3.461 30 40 DGEB C=CCNC(=S)Nc1ccc(Oc2ccccc2OC)nc1 223920745 VOTOOTXHGJQEHS-UHFFFAOYSA-N 315.398 3.355 30 40 DGEB CCCCn1nc(OCc2ccc(Cl)cc2)c(C#N)c1N 225832294 KHHDTBCUAMMOBH-UHFFFAOYSA-N 304.781 3.369 30 40 DGEB C#CCOC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 226257216 WQXLXQUQCLOQFZ-VQHVLOKHSA-N 311.293 3.353 30 40 DGEB N#Cc1cc(N2CCC[C@H](n3cncn3)C2)ccc1C(F)(F)F 166477583 YUVKSZIYGFTHIJ-ZDUSSCGKSA-N 321.306 3.010 30 40 DGEB Cc1cccc(NC(=S)N/N=C\c2ccc(N(C)C)cc2)c1 30725591 FXBGEGYVUMXLDA-PDGQHHTCSA-N 312.442 3.382 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccccc1O 32843648 GTMMOOBMPKCYCY-UHFFFAOYSA-N 307.309 3.208 30 40 DGEB CCCCCCCCNCc1ccc(OCC(N)=O)c(OC)c1 102562023 MGHGLDVXRAMLLI-UHFFFAOYSA-N 322.449 3.009 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1 25103942 ZSNGOVLQYHXIBN-ROUUACIJSA-N 308.356 3.459 30 40 DGEB CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2sccc2C#N)C1 17031058 POGWQBTURVPANA-NWDGAFQWSA-N 304.371 3.005 30 40 DGEB C=C(C)CN1CCC(NC(=O)N[C@H](C)c2ccc(F)cc2)CC1 69590453 WUUPFXLXOPPEIU-CQSZACIVSA-N 319.424 3.226 30 40 DGEB Cn1cnc(-c2ccc(F)cc2)c1NC(=O)c1ccc(C#N)cc1 69557865 QELKJXMOFQPXSN-UHFFFAOYSA-N 320.327 3.350 30 40 DGEB N#Cc1cccc(NCC(=O)N2CCSc3ccccc32)c1 15294604 UOZSUFMTTIOZRZ-UHFFFAOYSA-N 309.394 3.109 30 40 DGEB CN(C)[C@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1 83847793 XVMGJVMFVGRKSF-QGZVFWFLSA-N 310.357 3.181 30 40 DGEB C=C(Cl)CN(C(=O)c1cnns1)[C@H]1CCc2ccccc21 71185067 YEAFJAFTGKEBIN-ZDUSSCGKSA-N 319.817 3.420 30 40 DGEB COCCn1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C 409130379 HHGJWRYGWYTMHW-UHFFFAOYSA-N 309.365 3.214 30 40 DGEB N#CCCN(CCC#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1 71884591 BOYPKNRMYAHGNQ-GJZGRUSLSA-N 301.777 3.099 30 40 DGEB N#Cc1ccc(CNC(=O)N2CCC[C@H]2C2CCC2)c(F)c1 95351493 OTWDTVZVMGIUSQ-INIZCTEOSA-N 301.365 3.171 30 40 DGEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)[C@H]3CC[C@H](C)CC3)[C@@H]2C1 1565553640 GSMJRPZPHSTVEY-NNPSNHGLSA-N 321.461 3.021 30 40 DGEB C#CC(C)(C)NC1(c2nnnn2-c2c(C)cccc2C)CCCC1 20506582 KJPFTDVDELDFBH-UHFFFAOYSA-N 323.444 3.050 30 40 DGEB CC/N=C1\S/C(=C/c2ccc(OCC)cc2)C(=O)N1CC 109596801 YYBCAPOEXONDLH-ONKHVRGJSA-N 304.415 3.397 30 40 DGEB O=C(O)c1cccc(N/N=C2\C(O)=Nc3ccc(Cl)cc32)c1 20791277 VZMIWRAHYXAIPU-UHFFFAOYSA-N 315.716 3.456 30 40 DGEB C=C(C(=O)OC)[C@H](O)c1csc(-c2ccc(Cl)cc2)n1 12747050 MVRUJKBIJLAMID-LBPRGKRZSA-N 309.774 3.226 30 40 DGEB C=CC[C@@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 306165741 PAVNLWOWVOYRCC-AWEZNQCLSA-N 323.392 3.462 30 40 DGEB Cc1ccc(/N=C2/N=C(Nc3ccc(C)cc3)N[C@@H](C)N2)cc1 30874456 AMAIFCHSNBXUQW-UHFFFAOYSA-N 307.401 3.298 30 40 DGEB C[C@@H](O)CCN(C)C(=O)c1ccccc1Oc1ccccc1C#N 97233189 NXNPRKCPJYQYLV-CQSZACIVSA-N 324.380 3.193 30 40 DGEB N#Cc1nc(-c2ccccc2C(F)(F)F)oc1N1CCOCC1 96346172 QRNJLQIYKAOHEP-UHFFFAOYSA-N 323.274 3.069 30 40 DGEB N#Cc1ncn(-c2ccc(Br)cc2Cl)c1C#N 95915881 HIRJLOIQXQQTKU-UHFFFAOYSA-N 307.538 3.032 30 40 DGEB Cn1c(SCCCC#N)nc2sc3c(c2c1=O)CCCC3 4469136 QEDALWCRYCMVMV-UHFFFAOYSA-N 319.455 3.270 30 40 DGEB COc1cc(/N=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC 4705081 ZUNSPVOYTWHHQS-LICLKQGHSA-N 316.313 3.371 30 40 DGEB COc1ccc(Cl)cc1-n1c(C)cc(C(=O)OCC#N)c1C 6822329 VLRPQAQUPAWCQN-UHFFFAOYSA-N 318.760 3.437 30 40 DGEB C=CCN(Cc1cccs1)C(=O)c1ccc(N)c([N+](=O)[O-])c1 8780505 PVXZIZREIDUKBB-UHFFFAOYSA-N 317.370 3.067 30 40 DGEB C=CCn1c([P@@](C)(=O)N2CCCCC2)nc2ccccc21 12523794 ZKCHEGIEQURZOS-OAQYLSRUSA-N 303.346 3.241 30 40 DGEB COc1ccc(C/C(=N/OC(C)=O)c2ccc(OC)cc2)cc1 13111770 RXSRFPGNRZUKFX-HNENSFHCSA-N 313.353 3.214 30 40 DGEB CN(Cc1ccc(F)cc1F)c1ccc([N+](=O)[O-])cc1C#N 24207351 OHAGXOIQCXJEPD-UHFFFAOYSA-N 303.268 3.381 30 40 DGEB Cc1ccc([C@H](C)NC(=O)CNc2ccc(C#N)cc2)cc1C 24216172 IHQOFRFRPVVODH-HNNXBMFYSA-N 307.397 3.464 30 40 DGEB CS(=O)(=O)Nc1ccccc1C/N=C(\O)CC1CCCCC1 36391455 IMRZKOKSAKYVEB-UHFFFAOYSA-N 324.446 3.485 30 40 DGEB CC(C)C[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 55236091 MVLLBTZXHWXQCD-RTBURBONSA-N 300.446 3.409 30 40 DGEB C[C@H](C#N)CN(C)c1nc(-c2cccnc2)nc2ccccc12 58342893 NFVWVRHJOWGPPR-CYBMUJFWSA-N 303.369 3.288 30 40 DGEB Cc1csc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 69737336 GSJBPORFPOUVMD-UHFFFAOYSA-N 311.410 3.343 30 40 DGEB N#CCCN(Cc1cccnc1)C(=O)c1ccc2cc[nH]c2c1 79331041 GWYAOMPBUQCABQ-UHFFFAOYSA-N 304.353 3.119 30 40 DGEB COC(=O)c1sc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C#N)c1C 102126291 HIXDZMAKARZQKM-GMTAPVOTSA-N 318.398 3.090 30 40 DGEB N#Cc1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1 3571372 JWMDKNHWQMYTOS-UHFFFAOYSA-N 304.305 3.079 30 40 DGEB C[C@H](NC(=O)COc1ccccc1C#N)c1cccc(Cl)c1 4847023 XVQFTDXPYRIDME-LBPRGKRZSA-N 314.772 3.468 30 40 DGEB Cn1c(SCc2cccc(C#N)c2)nc2ccsc2c1=O 14168603 WXMASTIGGZCSRN-UHFFFAOYSA-N 313.407 3.159 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(Cl)cc1Cl 15290692 NOIRXQZASGISLP-CQSZACIVSA-N 314.216 3.460 30 40 DGEB C=CCn1c(=N)n(C[C@H](O)c2ccc(C)cc2)c2ccccc21 20058047 UJLIPSKFFYIKKS-SFHVURJKSA-N 307.397 3.150 30 40 DGEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl 20637841 MOXLFOCOCUNNGM-IAQYHMDHSA-N 322.755 3.371 30 40 DGEB Cn1cc(C[C@@H](C#N)C(=O)Nc2cccc(O)c2)c2ccccc21 61718726 UNSJXQILTQHHPM-ZDUSSCGKSA-N 319.364 3.205 30 40 DGEB COCc1c(C(=O)N(C)C[C@@H](C)C#N)sc2cccc(F)c12 65519367 QZFUYBFBKVLXDS-JTQLQIEISA-N 320.389 3.418 30 40 DGEB N#C[C@@H](C(=O)c1cccc2c1OCCO2)c1nc2ccccc2o1 67799305 POZCCMLIZMXUJG-LBPRGKRZSA-N 320.304 3.089 30 40 DGEB C=CCN(Cc1ccc(C#N)cc1)C(=O)CC1(O)CCCCC1 73337451 LDHQVLCDGGZADP-UHFFFAOYSA-N 312.413 3.158 30 40 DGEB C#CC[C@@H](C)N[C@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 95968753 REXSWMDYSIOPDZ-ZIAGYGMSSA-N 306.837 3.078 30 40 DGEB CN(Cc1ccc(C#N)cc1Br)CC1CCOCC1 97047186 FVKSKUYFKFKYRS-UHFFFAOYSA-N 323.234 3.179 30 40 DGEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccccc1)O2 102720937 DGIUXQKRNRYSEY-NMVRNDPTSA-N 320.352 3.051 30 40 DGEB CC/N=C1\S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CC 109596769 BBRBJXSOFOJXKS-ONKHVRGJSA-N 303.431 3.065 30 40 DGEB CC(C)Oc1ccccc1/C=N\n1cnc2ccccc2c1=O 408601823 LLJKHEJBWNWMAN-JAIQZWGSSA-N 307.353 3.066 30 40 DGEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccoc2)C1=O 409165927 BBUUXMQPZBHHNE-VGOFMYFVSA-N 310.334 3.388 30 40 DGEB O=C(COc1ccccc1/C=N/O)Nc1ccc(Cl)cc1 409222925 FGSJVYPQLSXSLG-RQZCQDPDSA-N 304.733 3.166 30 40 DGEB CCCCCCCC(=O)N1CCC[C@@H](N2CCOCC2)CC1 521394140 UTEQDIQXTKWWEC-QGZVFWFLSA-N 310.482 3.060 30 40 DGEB Cc1cc(C#N)cc(NC2CCN([C@H](C)c3ccncc3)CC2)n1 591822276 VKKDKOKPLFBROU-OAHLLOKOSA-N 321.428 3.294 30 40 DGEB Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C#N)cc3)cn2)n1 32801381 VNBVSJZNXZEHAC-UHFFFAOYSA-N 317.352 3.008 30 40 DGEB CC(C)N1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 105455380 UDOQKDQAXBESCX-KNTRCKAVSA-N 324.340 3.166 30 40 DGEB CCCCCCCCc1nnc(NC(=O)c2cc[nH]n2)s1 103014148 SPHYHRXNJDALDG-UHFFFAOYSA-N 307.423 3.417 30 40 DGEB CC(C)Cc1nc(C#N)c(NC[C@H](c2ccccc2)N(C)C)o1 27990776 VEJGLVIOTABZET-MRXNPFEDSA-N 312.417 3.460 30 40 DGEB Cc1ccnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1 408527568 OVLLDMFPUWKIBS-UHFFFAOYSA-N 318.789 3.041 30 40 DGEB COc1ccc(/C=N/C[C@@H]2OCCc3ccccc32)cc1OC 18179185 NQFDLBLJCDHSGR-GUBFPNNNSA-N 311.381 3.437 30 40 DGEB CN(CC(=O)NC1(C#N)CCCC1)c1ccc2ccccc2c1 7494053 DFIWZYSXXZSGQE-UHFFFAOYSA-N 307.397 3.229 30 40 DGEB COc1ccccc1/C=C1\Oc2cc(OCC#N)ccc2C1=O 9051804 WTEARGUOYJFNNG-YVLHZVERSA-N 307.305 3.214 30 40 DGEB biogenic CC(C)c1nc(C#N)c(NC[C@@H](c2ccsc2)N(C)C)o1 72427640 QXSNPTBPLBVAQH-ZDUSSCGKSA-N 304.419 3.446 30 40 DGEB N#C[C@@H](COC(=O)c1cccc2ncccc12)Cc1ccco1 95463422 VBNRZKNZJOQJGA-ZDUSSCGKSA-N 306.321 3.367 30 40 DGEB C=CCn1cc(/C=C2/NC(=O)N(CCC)C2=O)c2ccccc21 409227552 PWMWPXQCHAXASM-RVDMUPIBSA-N 309.369 3.130 30 40 DGEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc[nH]2)C1=O 409332262 GMFUTYJYHPPYJA-RIYZIHGNSA-N 309.350 3.123 30 40 DGEB CCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225800854 CGIUYZJNGRLPSF-KRWDZBQOSA-N 318.373 3.017 30 40 DGEB C[C@@]1(C(=O)Nc2cccc(C#N)c2)CC(c2cccc(F)c2)=NO1 96193029 RKHHRWSXVLRQAO-SFHVURJKSA-N 323.327 3.219 30 40 DGEB C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 48664596 QGBWMNILLJRXFJ-HZMBPMFUSA-N 312.822 3.069 30 40 DGEB CN1C(=S)C(C)(C)[C@H](N2CCCC2)/C1=N\C1CCCCC1 255190208 VQMDTFYAKFCBOD-GBUWSYLDSA-N 307.507 3.481 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C1\Cc2ccccc2C1=O 17142062 FCMOCFYXRQEDFO-NTCAYCPXSA-N 310.740 3.397 30 40 DGEB C[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccccc1C#N 5347677 BVERQMBSVYVJQZ-ZDUSSCGKSA-N 306.365 3.453 30 40 DGEB CC(=O)Oc1c(Br)cc(Br)cc1C#N 2775560 OTUFGTXCKHEAJZ-UHFFFAOYSA-N 318.952 3.009 30 40 DGEB N#Cc1cn(CC(=O)Nc2ccc(F)c(F)c2)c2ccccc12 51319158 JPORJLASVUJMNV-UHFFFAOYSA-N 311.291 3.430 30 40 DGEB C=CCNC(=S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1 4966938 IRTVGNARXZRADT-UHFFFAOYSA-N 322.861 3.295 30 40 DGEB Cn1cnnc1S/C(=N/Nc1ccccc1)c1ccccc1 59121276 KZFKMZFPSNOBFL-XDJHFCHBSA-N 309.398 3.381 30 40 DGEB C[C@H](NC(=O)N1CCCC[C@H]1c1cn[nH]c1)c1ccc(C#N)cc1 104378139 GQFVIJFREMZJJJ-GUYCJALGSA-N 323.400 3.279 30 40 DGEB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(C#N)c1 12976123 CORJSBFBGNRPNE-UHFFFAOYSA-N 312.344 3.368 30 40 DGEB COCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 4115344 RJORMKYXSIXSDK-UHFFFAOYSA-N 320.396 3.296 30 40 DGEB Cc1ccsc1[C@@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 20638129 KZWGGXSIEGFBCX-GWCFXTLKSA-N 308.366 3.088 30 40 DGEB C=CCc1cc(C(=O)N(C)c2cccnc2)cc(OC)c1OC 69814971 VDWNVKCGFDRBIL-UHFFFAOYSA-N 312.369 3.104 30 40 DGEB CC[C@H](Cc1ccccc1Br)C(=O)N[C@@H](C)C#N 89943681 IPVAYHOKKYVUIQ-WDEREUQCSA-N 309.207 3.046 30 40 DGEB COCCCN(Cc1ccncc1)c1ncc(C#N)cc1Cl 95972077 BTWFHFUTSNFXLM-UHFFFAOYSA-N 316.792 3.045 30 40 DGEB COc1cccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)c1 409139119 MQZVUWGARQBKES-DEDYPNTBSA-N 314.360 3.422 30 40 DGEB Cc1ccc(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)c(C)c1 223751619 CIHJNFAXUUDXRR-UHFFFAOYSA-N 301.296 3.350 30 40 DGEB O=C(O)C(C(=O)/C=C/c1ccco1)=C1SCCCCS1 5770269 UVOKXQIVSWWFRI-AATRIKPKSA-N 310.396 3.418 30 40 DGEB C=CCn1cc(CN(CCO)Cc2ccccn2)c2ccccc21 13991068 LXCUVLQXJZUSEI-UHFFFAOYSA-N 321.424 3.217 30 40 DGEB Oc1cc(/C=N/c2cccc(Br)c2)nc(=S)[nH]1 16932457 BDNBPMTWDHRFTD-AWNIVKPZSA-N 310.176 3.358 30 40 DGEB CCc1ccc([C@@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 2601645 MMNLRJOCXWKDOZ-INIZCTEOSA-N 314.454 3.411 30 40 DGEB CCOC(=O)/C(=N/O)C1=N[C@]2(C)CCCC[C@H]2c2ccccc21 4580147 BFADVJOJDVBMSX-LZXOOWFCSA-N 314.385 3.299 30 40 DGEB Cc1cc(C(=O)Nc2cccc(C#N)c2)c2cnn(C(C)C)c2n1 10958701 YRCCOLPFDHINRX-UHFFFAOYSA-N 319.368 3.445 30 40 DGEB Cc1nc2ccc(NN=C3C(=O)CC(C)(C)CC3=O)cc2s1 3218784 ZXQQDHNURADTAR-UHFFFAOYSA-N 315.398 3.331 30 40 DGEB Cc1ccc(C)c(/C=N/NS(=O)(=O)c2cc(C)ccc2C)c1 2630852 ASSOISOSOBSICS-WOJGMQOQSA-N 316.426 3.233 30 40 DGEB S=C(NCCc1cccs1)N/N=C1/CCc2ccccc21 104731883 DASJWFPRZNVONJ-SDXDJHTJSA-N 315.467 3.105 30 40 DGEB N#Cc1c(Cl)nsc1NCc1ccc(N2CCCC2)nc1 44944613 ZMSDBTJHAZFBIU-UHFFFAOYSA-N 319.821 3.275 30 40 DGEB COC(=O)CCCCCCC1=C[C@H](O[C@H]2CCCCO2)CC1=O 39424818 RMSROFOPTSOXCN-YJBOKZPZSA-N 324.417 3.311 30 40 DGEB Cc1cc(=O)[nH]c(N/N=C/c2cccc(Oc3ccccc3)c2)n1 8701911 YRVOWTVLOOFIHY-XDHOZWIPSA-N 320.352 3.317 30 40 DGEB COc1ccccc1NC(=O)[C@H](C#N)c1ccc2ccccc2n1 95453520 YSFQACKAGJSGRA-CQSZACIVSA-N 317.348 3.489 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2O)cc1 32502216 HPFFXHVTINBJOP-BJMVGYQFSA-N 311.337 3.255 30 40 DGEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C 12658884 ACNBXXRHGDEKMY-TVWVXWENSA-N 312.453 3.450 30 40 DGEB biogenic COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2CCCC3)c1 35298218 OEUQHAKPGATWIC-UHFFFAOYSA-N 309.369 3.098 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(O)c1 4024662 VNJIXIJBFWSXDA-QHHAFSJGSA-N 312.321 3.068 30 40 DGEB biogenic CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)c(Cl)c1 147698 AUHRKSQCERZVSX-ZDUSSCGKSA-N 323.183 3.463 30 40 DGEB Cc1nn(-c2ccccn2)c2c1C(=O)/C(=C/Cl)C(C)(C)C2 33601966 DXFMQWRBHHLGGV-LUAWRHEFSA-N 301.777 3.463 30 40 DGEB CCOP(=O)(OCC)/C(C#N)=N/OC(=O)c1ccccc1C 4785691 BINJAZUPGCZBHK-DTQAZKPQSA-N 324.273 3.255 30 40 DGEB O=C(O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)cc1 4933321 VJBJREWSPRQOCT-UHFFFAOYSA-N 323.396 3.449 30 40 DGEB COc1ccc(/C=N/NCc2ccc(Cl)cc2)c(OC)c1 10118845 SROBJHGFJHHHGJ-YBFXNURJSA-N 304.777 3.481 30 40 DGEB C[C@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 12998330 HWFQMJOZHOSZOS-SCLBCKFNSA-N 305.381 3.162 30 40 DGEB Cc1nn(CCC#N)c(C)c1CCC(=O)NC1CCCCCC1 13007428 ORJGXOASEMDPGS-UHFFFAOYSA-N 316.449 3.185 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nnc1-c1ccc([N+](=O)[O-])cc1 32945155 PDZQHSXIVRAQHK-JTQLQIEISA-N 315.358 3.043 30 40 DGEB N#Cc1ccc(NCC(=O)NCC2(c3ccccc3)CCC2)cc1 42470657 MTCHJHHYAZCRGY-UHFFFAOYSA-N 319.408 3.208 30 40 DGEB COc1cc(C(=O)N(C)Cc2cccc(C#N)c2)cc(OC)c1C 45243967 MWAAWUUPPCESTE-UHFFFAOYSA-N 324.380 3.156 30 40 DGEB CCN(CCC#N)Cn1nc(-c2ccc(C)cc2)n(C)c1=S 58268244 SMKCDTNRKIXUNH-UHFFFAOYSA-N 315.446 3.120 30 40 DGEB C[C@@H]1CN(CC(=O)Nc2cccc(C#N)c2)c2ccccc2S1 79074758 QPHYFFPDBMAXSD-CYBMUJFWSA-N 323.421 3.498 30 40 DGEB C=C(C)CN(C)C(=O)Nc1cc(-c2cccc(OC)c2)nn1C 95943105 RCPSWWPTXJLWQP-UHFFFAOYSA-N 314.389 3.136 30 40 DGEB COc1ccc(NC(=O)O[C@H]2C[C@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1 101019069 QZRAZJPLWWPGSQ-GAKANPNUSA-N 315.369 3.056 30 40 DGEB Cc1cccc2c1OC[C@H](/N=C(/O)[C@@H]1CCC(=O)c3cccn31)C2 329591370 UCQKSCWPGLKXJV-ZBFHGGJFSA-N 324.380 3.274 30 40 DGEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1cccc(C)c1 5629769 LNJXRTMXSFYORJ-ZDUSSCGKSA-N 310.353 3.281 30 40 DGEB C[C@@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N 12797162 GBSSVCRAIKIJOR-ACJLOTCBSA-N 305.381 3.162 30 40 DGEB CCc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1 14607480 UWAQWHDWXJPRCG-DIFFPNOSSA-N 308.385 3.109 30 40 DGEB COc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)cc1OC 16979907 FBXJBLNGPPHWDT-UTCJRWHESA-N 312.321 3.329 30 40 DGEB CN(C(=O)CSc1ccc(O)cc1)C1(C#N)CCCCC1 38078846 BVCOWECSTOQYTD-UHFFFAOYSA-N 304.415 3.169 30 40 DGEB COc1ccc(Br)cc1/C=C/C(=O)c1cnn(C)c1 49151502 JVCMVEPUMCPZOW-HWKANZROSA-N 321.174 3.087 30 40 DGEB COc1ccc(/C=N/Nc2nc3ccccc3n2C)c(OC)c1 52412222 ZTTLRCOJRNSSFT-WOJGMQOQSA-N 310.357 3.037 30 40 DGEB CCn1cc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cn1 58230264 KTUQIMHSNPUZQR-VOTSOKGWSA-N 310.382 3.318 30 40 DGEB Cc1csc(C/C(N)=N/OCc2ccc(Cl)s2)n1 63456510 LQFQKLDBASNYRR-UHFFFAOYSA-N 301.824 3.198 30 40 DGEB CN1c2ccccc2C(=O)N[C@H]1c1cccc(OCCCC#N)c1 65607500 SSZIUNRCIOMNAW-GOSISDBHSA-N 321.380 3.248 30 40 DGEB COc1ccccc1[C@H](C#N)NC(=O)CSc1ccccc1 68357701 PWQDACXGJLOWDY-HNNXBMFYSA-N 312.394 3.168 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]1c1ccccc1 69490543 PMMLFAFZFPAAHO-MSOLQXFVSA-N 305.381 3.128 30 40 DGEB N#C[C@@H](NC(=O)C1CC1)c1ccc(OCc2ccccc2)cc1 71847535 RFAPYSIDPCJEQB-GOSISDBHSA-N 306.365 3.356 30 40 DGEB COc1c([C@H]2CCCN2c2cccc(F)c2C#N)c(C)nn1C 72276566 RAMSTFJZJKNLHE-OAHLLOKOSA-N 314.364 3.089 30 40 DGEB CNc1nc(CNc2nc(C(F)(F)F)ccc2C#N)cs1 76061287 WBAWFSJCRGYQJM-UHFFFAOYSA-N 313.308 3.082 30 40 DGEB N#Cc1cc(NC(=O)CSCc2cscn2)ccc1F 95972409 STQHMFRQBWAPON-UHFFFAOYSA-N 307.375 3.026 30 40 DGEB COc1ccccc1/C=N/c1cccc(-c2nnc(N)s2)c1 408718168 NWGXPAPNHBLRSF-VCHYOVAHSA-N 310.382 3.547 30 40 DGEB C=C(C)C[C@H](C)C(=O)N1CCC(Cc2nc(C(C)C)n[nH]2)CC1 585126569 BZEFPSJZATUQTI-AWEZNQCLSA-N 318.465 3.312 30 40 DGEB Cc1cnc(C)c(OC2CCN(Cc3ccc(C#N)cc3)CC2)n1 2087131590 FZVZPNVFYCXOBF-UHFFFAOYSA-N 322.412 3.009 30 40 DGEB CN(C)c1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1 521851 USRPCJZDHOJNPE-UHFFFAOYSA-N 305.337 3.240 30 40 DGEB COc1ccc(C)cc1N[C@@H](C)C(=O)Nc1sccc1C#N 28805291 UFFADQUUXCYXEQ-NSHDSACASA-N 315.398 3.376 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(Oc3ncccn3)c2)c1 32027476 ZYHFHNBBABAEGR-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB Clc1ccc(/C(Cn2cncn2)=N/Nc2ccccc2)cc1 33939234 QYMGZMJOIRKYFH-LTGZKZEYSA-N 311.776 3.448 30 40 DGEB Oc1ccc(Cl)cc1/C=N/C[C@H]1COc2ccccc2O1 100457922 XXIWLTIKDPJURF-VFJJTOLMSA-N 303.745 3.305 30 40 DGEB Oc1nc(N/N=C/C=C/c2ccccc2)nnc1-c1ccccc1 1891333 KJNHEIHCYDNIPZ-CIOYMBLNSA-N 317.352 3.355 30 40 DGEB O=C(COc1ccc(Cl)cc1/C=N/O)Nc1ccccc1 409045340 GHKAUQYVCLBBBK-RQZCQDPDSA-N 304.733 3.166 30 40 DGEB N#Cc1cccc(NC(=O)N2C[C@H](O)C[C@H]2C2CCCCC2)c1 71908648 JJMSOPQCPRUXGO-SJORKVTESA-N 313.401 3.106 30 40 DGEB Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1 36646297 JEJVVLKQKGDPOE-UHFFFAOYSA-N 309.398 3.356 30 40 DGEB Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2CCOc1ccccc1C 46084913 ORPDISVGBSVSMK-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(C)cc2O)c1O 16688241 QBBXXPGCMUMWIO-MFOYZWKCSA-N 316.313 3.464 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 6067833 PJMNEPMSGCRSRC-IEVKOWOJSA-N 300.398 3.266 30 40 DGEB in-vitro Cc1ccccc1N1CC(=O)C(c2nc3ccccc3s2)=C1N 132148 WOZCLALUOHZERS-UHFFFAOYSA-N 321.405 3.321 30 40 DGEB CCn1cc(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cn1 58230407 BLIRXSGLEBQBMK-AATRIKPKSA-N 320.776 3.470 30 40 DGEB Cc1cccc(/C=C2\CCS(=O)(=O)c3ccccc3C2=O)c1 58394376 UIBPKMBOTHVGCI-NTCAYCPXSA-N 312.390 3.439 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)Cc1c[nH]c2ccccc12 45244169 ZGNYDHWKXXLPOC-UHFFFAOYSA-N 303.365 3.241 30 40 DGEB C=CCN(Cc1cccs1)C(=O)c1ccc(-n2cncn2)cc1 48235025 JONGGVYDPNOUNG-UHFFFAOYSA-N 324.409 3.157 30 40 DGEB N#Cc1ccccc1CSCCNC(=O)/C=C/c1ccco1 7648983 UBVWHPNRVANOCE-BQYQJAHWSA-N 312.394 3.214 30 40 DGEB Cc1nc2ccccn2c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 4002927 LDCXBBXPOGKZDJ-CMDGGOBGSA-N 307.309 3.447 30 40 DGEB CCOc1ccc([C@@H](C#N)C(=O)C(F)(F)F)cc1OCC 14987956 GJXBOCUIFJXODA-SNVBAGLBSA-N 301.264 3.223 30 40 DGEB Cc1cc(C)n([C@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1 71870900 VOJWDXLQAQCWGL-SFHVURJKSA-N 322.412 3.043 30 40 DGEB C[C@@H](C1CC1)N(CCC#N)C(=O)[C@@H]1CSc2ccccc21 95398536 YDRKAUCBTRNPFG-SWLSCSKDSA-N 300.427 3.417 30 40 DGEB C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 224682913 CSYLYUFKDGRYEH-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccc(F)cc1 96055244 NRPRCRHJOZGKPX-RYQLBKOJSA-N 305.393 3.008 30 40 DGEB COc1ccc(/C=C2/COc3cc4c(cc3C2=O)OCO4)cc1 585145980 AXGNHDNOKPBTDB-SDQBBNPISA-N 310.305 3.083 30 40 DGEB CCOC(=O)[C@@H](C#N)c1cccc(Cl)c1Br 1776010788 KVSLDYXHOHYVKG-QMMMGPOBSA-N 302.555 3.273 30 40 DGEB CCCCCCCCCCOC(=O)N[C@H]1CCS(=O)(=O)C1 17433865 DRWUDXYRAPUUFX-AWEZNQCLSA-N 319.467 3.040 30 40 DGEB CC(C)(C)OC(=O)Nc1ccc(Oc2cc(C#N)ncn2)cc1 40435094 AFROZZXYLXBCBO-UHFFFAOYSA-N 312.329 3.488 30 40 DGEB CN(C)CCNc1nc(C2CCCCC2)c2c(c1C#N)CCC2 31816854 HTYXNQOHIKJLAM-UHFFFAOYSA-N 312.461 3.463 30 40 DGEB NC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 293144 REUQLOXIHQTSBK-CAOOACKPSA-N 303.705 3.098 30 40 DGEB COc1ccc(C(=O)Oc2c(Cl)cc(C#N)cc2OC)cc1 7689361 JHTQRHQGWFTBEH-UHFFFAOYSA-N 317.728 3.448 30 40 DGEB Cc1noc(C)c1CC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 41554685 ZQWIUIBLKSOWCX-GFCCVEGCSA-N 323.274 3.124 30 40 DGEB CC(C)N(Cc1ccccc1)C[C@@H](O)COc1ccc(C#N)cc1 25305953 RLKYYARBSAXETE-LJQANCHMSA-N 324.424 3.209 30 40 DGEB N#Cc1cccc(NC(=O)[C@@H](C#N)c2nc3ccccc3s2)c1 58326710 AJSPXLNDXVTWFY-CYBMUJFWSA-N 318.361 3.414 30 40 DGEB COCCSc1ccc([C@@H](C)Nc2nccnc2C#N)cc1 69769305 SVZXNHHGGYSYLK-GFCCVEGCSA-N 314.414 3.260 30 40 DGEB Cc1ccccc1[C@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 20637812 OCPFKVVRFDUEQW-CJNGLKHVSA-N 302.337 3.026 30 40 DGEB Cc1csc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)n1 7834655 AQTMIKQLDHJNDK-SECBINFHSA-N 309.441 3.185 30 40 DGEB Cn1ccnc1[C@H](Nc1ccc(C#N)cn1)c1cccc(F)c1 9317649 VNKKUJZOSDMFAA-MRXNPFEDSA-N 307.332 3.027 30 40 DGEB N#CCc1cccc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c1 76017885 HPNINUIZKUVYII-UHFFFAOYSA-N 302.337 3.395 30 40 DGEB C#CC[C@H](C)N[C@@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 95968750 REXSWMDYSIOPDZ-KBPBESRZSA-N 306.837 3.078 30 40 DGEB C=CCn1c(SCC(OCC)OCC)nnc1-c1ccco1 95941663 HPYBZBUJLFSQHK-UHFFFAOYSA-N 323.418 3.215 30 40 DGEB C=CCOc1cccc(/C=C2\SC(=S)N(CC)C2=O)c1 409329317 DPSIXASTMRWGRM-RAXLEYEMSA-N 305.424 3.473 30 40 DGEB C=CCNC(=S)Nc1ccc(N2Cc3ccccc3C2)nc1 223920278 PYRYHMNMNAOPCT-UHFFFAOYSA-N 310.426 3.074 30 40 DGEB CC(=O)Nc1cccc2c1C=CN(C(=O)c1ccccc1)[C@@H]2C#N 255188679 KTUHZWOVEWCBSN-GOSISDBHSA-N 317.348 3.336 30 40 DGEB Cc1ccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)c(C)c1 256047803 OUOZGBKZGQJUAY-UHFFFAOYSA-N 317.396 3.392 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCCCC2)cc1 1516 XTOBSLUVJNOXGB-UHFFFAOYSA-N 324.446 3.300 30 40 DGEB in-man CN(C(=O)CSCC(F)(F)F)c1cc(Cl)ccc1C#N 90635139 DJYJZPRQVHSDAA-UHFFFAOYSA-N 322.739 3.470 30 40 DGEB O=C1Nc2ccc(F)cc2/C1=N/Nc1nc2ccccc2s1 6672889 YINOSEAFXCAKHS-UHFFFAOYSA-N 312.329 3.204 30 40 DGEB C[C@@H]1CCN(S(=O)(=O)CCCCC#N)[C@H]1c1cccc(F)c1 110656082 IJIVXDSDVQTYKF-CZUORRHYSA-N 324.421 3.232 30 40 DGEB CCCCN[C@@H]1[C@@H](CC)[C@@H](CCC)C(C#N)(C#N)C1(C#N)C#N 19940068 GVWUVVGKPXKBNC-ARFHVFGLSA-N 311.433 3.268 30 40 DGEB CCOc1ccccc1C1CCN(C(=O)C(C)(C)C#N)CC1 71841894 OQRXHQOESMBPJH-UHFFFAOYSA-N 300.402 3.341 30 40 DGEB C[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1 95421989 OQTVSXZPNANJPU-AMXDTQDGSA-N 316.401 3.286 30 40 DGEB N#Cc1cc(F)c(N[C@H]2CCO[C@]3(CCSC3)C2)c(F)c1 95971034 MGTYLCNVRSROAV-XHDPSFHLSA-N 310.369 3.303 30 40 DGEB C=CCc1cc(C(=O)NCCN(C)c2ccccc2)ccc1OC 218656692 JYCRRJDSXWQWPB-UHFFFAOYSA-N 324.424 3.290 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/c2nonc2-c2ccccc2)c1 38163267 SCWFBTYEHMNLKP-CXUHLZMHSA-N 310.269 3.101 30 40 DGEB CCc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218563538 GKKDPBNEYMGFPU-KURKYZTESA-N 311.406 3.328 30 40 DGEB C=CCNC(=S)Nc1nc(C)cc(Oc2ccccc2)n1 225925891 QCIMZXBGYFZBEX-UHFFFAOYSA-N 300.387 3.050 30 40 DGEB OC(=Nc1ncn(C2CCCCC2)n1)[C@H]1CCc2cccnc21 329213106 IWGPZVSZHZVFFK-AWEZNQCLSA-N 311.389 3.496 30 40 DGEB C/C(=C/c1cnc(-c2ccco2)s1)c1nc(=O)c(C#N)c(C)[nH]1 330031765 CYLLCJSTYUJFRC-TWGQIWQCSA-N 324.365 3.227 30 40 DGEB C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 402416 LOUPRKONTZGTKE-VPCNSNALSA-N 324.424 3.173 30 40 DGEB in-vitro COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(C(=O)O)C1=CC2=O 1609706 YOSXOPHJNATZRK-ROUUACIJSA-N 300.354 3.350 30 40 DGEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(O)cc1 26476944 JDWRXEQNEOUDRB-JLWFYQMASA-N 322.364 3.077 30 40 DGEB COC(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C#N 17054549 FCFTVLYDRXCZDI-UHFFFAOYSA-N 318.354 3.482 30 40 DGEB C=CCn1c(S[C@H](CCC)C(=O)OCC)nnc1C1CC1 71921905 OHIBCNMDQJFWPE-GFCCVEGCSA-N 309.435 3.165 30 40 DGEB CSc1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1F 72296270 MKSDHAUMDBRZEQ-OAHLLOKOSA-N 309.410 3.014 30 40 DGEB Cc1nc(-c2cccc(NCc3ccc(C#N)cc3F)c2)n[nH]1 95440158 XCGGUEGGNVXHAI-UHFFFAOYSA-N 307.332 3.403 30 40 DGEB CC(C)C[C@H]1COCCN1C(=O)Nc1ccc(CC#N)cc1 77201181 ZDIQYWRUDSXNPZ-INIZCTEOSA-N 301.390 3.031 30 40 DGEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1 253374821 NRPRCRHJOZGKPX-SZMVWBNQSA-N 305.393 3.008 30 40 DGEB C[C@H]1CC[C@@H](C)N1[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 64725954 XIMUHVLUTQNFDZ-DAYGRLMNSA-N 311.429 3.036 30 40 DGEB Cc1ccc(/C=N/NC(=S)N/N=C/c2ccc(C)cc2)cc1 1682152 GEJMKYNOHKAKSB-GDAWTGGTSA-N 310.426 3.136 30 40 DGEB CCCCOc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N 20027307 KSQQJRFOFQSLDO-UHFFFAOYSA-N 322.368 3.262 30 40 DGEB C=CCOc1cc2c(cc1Cc1ccc3c(c1)OCO3)OCO2 1582323 KJAPRQUAKKZUIP-UHFFFAOYSA-N 312.321 3.300 30 40 DGEB COc1cc(/C=N/N=C\c2ccco2)cc(Br)c1O 8637402 WGJYXHAHVQLZRV-AUYDJSIHSA-N 323.146 3.209 30 40 DGEB Nc1nc(-c2ccccc2)cn1/N=C/C1=Cc2ccccc2OC1 54292894 FJKVISSEUYNKOE-SRZZPIQSSA-N 316.364 3.442 30 40 DGEB CS[C@@H]1CC[C@H](N(C)CCC(=O)Nc2ccccc2C#N)C1 107145894 FALMGYAFFSLWQA-LSDHHAIUSA-N 317.458 3.103 30 40 DGEB CCN(CC)CCCNc1oc(-c2ccccc2F)nc1C#N 2364536 YBBHOZJAPYKZDA-UHFFFAOYSA-N 316.380 3.496 30 40 DGEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1 3474522 MYVNJDXLWKBDJP-UHFFFAOYSA-N 314.728 3.007 30 40 DGEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225800881 VJHCNJYKJUQZBP-QGZVFWFLSA-N 318.373 3.017 30 40 DGEB CO[C@H](CNC(=O)c1cccc(C#N)c1)c1ccc(Cl)s1 225700380 UAQQWOVVUXPFTP-GFCCVEGCSA-N 320.801 3.391 30 40 DGEB CCOC(=O)N(C)C1CCN([C@@H](C)c2cccc(C#N)c2)CC1 225457389 GOUARIPQWNIDHF-AWEZNQCLSA-N 315.417 3.172 30 40 DGEB CN(CCN(C)C1(C#N)CCCCC1)C1(C#N)CCCCC1 255187809 GWRLBPNGBGMTSZ-UHFFFAOYSA-N 302.466 3.303 30 40 DGEB N#Cc1ccc2c(c1)CCCN2C(=O)[C@@H]1OCCc2ccccc21 297713292 ITQWJEFLCGNXMS-LJQANCHMSA-N 318.376 3.151 30 40 DGEB CCOc1ccc(/C=C/c2nc(C#N)c(NCCOC)o2)cc1 8323889 UIYJIYOEKFLICD-RMKNXTFCSA-N 313.357 3.174 30 40 DGEB Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c1 238756 IWGSOUYTLDIWQQ-UHFFFAOYSA-N 323.421 3.481 30 40 DGEB CC1=Nc2ccccc2/C1=N\Nc1cc(C(=O)O)cc(C(=O)O)c1 100891896 YCKLQNWEBXTQFJ-HKWRFOASSA-N 323.308 3.005 30 40 DGEB N#CCCN(CCC#N)Cc1ccc(F)cc1Br 104066848 PSBPFTDXANXPAT-UHFFFAOYSA-N 310.170 3.218 30 40 DGEB Cc1ccc(C#N)cc1NC(=O)N(C)Cc1ccc2c(c1)OCO2 58453485 FLZIQBVDXDRTIX-UHFFFAOYSA-N 323.352 3.259 30 40 DGEB C[C@@H]1CCC[C@@H](NC(=O)c2ccc(NC(=O)CC#N)cc2)[C@@H]1C 12975437 XYHDKIQLNGXSAM-XJKCOSOUSA-N 313.401 3.093 30 40 DGEB C[C@H](Oc1ccc(/C=N\c2ccc(N(C)C)cc2)cc1)C(=O)O 408854319 CLCBSLOCBDIZNI-QXGSTRBFSA-N 312.369 3.355 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1Cl 13127784 RXIMEUOKWLCFEK-CYBMUJFWSA-N 323.183 3.463 30 40 DGEB C=CCN(CC=C)C(=O)c1nc(C)n(-c2ccccc2Cl)n1 63919486 OPBVDOBFUKZFFW-UHFFFAOYSA-N 316.792 3.043 30 40 DGEB CN(C)/C=N/C(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 5024727 YDHGRKHSYRGHPQ-BEAUZRKQSA-N 303.793 3.358 30 40 DGEB CCCc1ccc(S(=O)(=O)N/N=C2\CCCC[C@H]2C)cc1 17031850 FUWPITMIKCAKNB-PHODEOQFSA-N 308.447 3.484 30 40 DGEB N#Cc1c(F)cccc1N1CCC(OC[C@H]2CCCCO2)CC1 79021957 XAIYZGNQHRLGEI-OAHLLOKOSA-N 318.392 3.252 30 40 DGEB Cc1ccc(/C=N\NC(=S)N/N=C\c2ccc(C)cc2)cc1 33653891 GEJMKYNOHKAKSB-ZAORYEFMSA-N 310.426 3.136 30 40 DGEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](C#N)[C@@H]2c2cccc(F)c2)cc1 218606265 MSVCCZCMFJYKCP-IKGGRYGDSA-N 315.369 3.214 30 40 DGEB C=CCOc1ccc(NC(=O)COc2ccc(F)cc2)cc1 222781534 IWYDKXKEIQRKCY-UHFFFAOYSA-N 301.317 3.408 30 40 DGEB C=CCSc1nnc(NC(=O)c2ccc(OC)c(C)c2)s1 224735774 PLZZASROXQRDHT-UHFFFAOYSA-N 321.427 3.386 30 40 DGEB N#Cc1cccc(CN2CC[C@H](c3nnc(-c4ccco4)o3)C2)c1 49169472 JSGHDOIFBYQSSD-HNNXBMFYSA-N 320.352 3.191 30 40 DGEB biogenic,in-vitro CCCOc1ccc(NC(=O)[C@@](C)(OC)C2CC2)cc1C#N 225812545 XNLFUGWZIMISOE-KRWDZBQOSA-N 302.374 3.101 30 40 DGEB C[C@H](O)CN(C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1 97234851 CICUUJOPYXPPRR-AWEZNQCLSA-N 315.417 3.300 30 40 DGEB C[C@H]1CC(C)(C)C[C@H]1NC1CCN(c2ccc(C#N)cn2)CC1 252483476 FCFBLBROTPVUBS-WMLDXEAASA-N 312.461 3.336 30 40 DGEB CCOC1(NC(=O)c2cccc(Cl)c2)C(C)=CC(=O)C=C1C 16807546 KZQOBVFKZMUREZ-UHFFFAOYSA-N 319.788 3.278 30 40 DGEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccncc1)C2=O 20533164 ORIMWLHTIVHARG-BOPFTXTBSA-N 324.380 3.245 30 40 DGEB Cc1ccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])cc1 267312 FLCKCDBTHAPPQI-MHWRWJLKSA-N 314.370 3.224 30 40 DGEB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C#N)cc1 3348247 QWLJZZMHVXJSSC-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB N#CCSc1nnc(Cc2ccccc2)n1Cc1ccco1 12852295 QEZXIGTUEZRQTC-UHFFFAOYSA-N 310.382 3.126 30 40 DGEB CN(C)Cc1c(O)ccc2c1O/C(=C\c1ccc(F)cc1)C2=O 20624399 PELLYWQDQTXWEE-SXGWCWSVSA-N 313.328 3.209 30 40 DGEB CS(=O)(=O)Nc1cccc(C/N=C(\O)CC2CCCCC2)c1 25238799 LDIMWFWTHAFFMG-UHFFFAOYSA-N 324.446 3.485 30 40 DGEB CCCN(C[C@@H]1COc2ccccc2O1)c1ccc(C#N)cn1 58670395 JYMGQQRTWGNCIT-OAHLLOKOSA-N 309.369 3.010 30 40 DGEB CC(C)(C)c1nc(CC(=O)N[C@@H](C#N)c2ccsc2)cs1 71847766 REAJKTYYVVWDCR-LBPRGKRZSA-N 319.455 3.426 30 40 DGEB CS[C@H]1CC[C@@H](N(C)CCC(=O)Nc2ccccc2C#N)C1 72776978 FALMGYAFFSLWQA-CABCVRRESA-N 317.458 3.103 30 40 DGEB Cc1cnc([C@@H](C)NC(=O)N[C@H](C)c2cccc(C#N)c2)s1 78337250 KVPIEOVSMBCLSW-VXGBXAGGSA-N 314.414 3.445 30 40 DGEB C[C@H](/C(O)=N/S(=O)(=O)c1cccnc1)c1cccc(Cl)c1 96441807 ZXHHMEPLXXUZAL-JTQLQIEISA-N 324.789 3.184 30 40 DGEB Cc1ccccc1CNC(=O)Nc1ncccc1OCCCC#N 97164555 LEJHRBJFWLWSNC-UHFFFAOYSA-N 324.384 3.394 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C)cc1C 100399267 FQUHMPHDVMXEOA-JZJYNLBNSA-N 306.369 3.494 30 40 DGEB O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccco1 100472619 ATAOWIQUJGHXOL-UHFFFAOYSA-N 306.133 3.254 30 40 DGEB O=C(NCc1ccccc1)/C(O)=C\C(=O)c1ccc(Cl)cc1 106922607 KPNOYUZPXJFZSA-MHWRWJLKSA-N 315.756 3.281 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(N2CCC[C@@H](n3cncn3)C2)c1 124052234 YTYBIDJAIWYBEI-GFCCVEGCSA-N 321.306 3.010 30 40 DGEB C[C@H]1CN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1 170614197 KUPXCJDQBRVMBU-CLWVCHIJSA-N 323.396 3.431 30 40 DGEB O=C(O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1Cl 408963730 OTOHCDOJNQEANN-FRKPEAEDSA-N 320.688 3.403 30 40 DGEB COc1cc2c(cc1/C=N/c1cc(C(=O)O)ccc1C)OCO2 409067117 NVTRZNAQISEAFD-QGMBQPNBSA-N 313.309 3.181 30 40 DGEB CC[C@@H]1/C(=N\O)C2=C(CCCC2=O)N2CCc3ccccc3[C@@H]12 100741660 ZXXUVWCAVSYNCH-LBHAWFSUSA-N 310.397 3.463 30 40 DGEB biogenic Cc1n(C)c2ccccc2[n+]1CC(=O)N(c1ccccc1)C(C)C 3243496 WDOHKTMMRKDVHK-UHFFFAOYSA-N 322.432 3.216 30 40 DGEB CC(C)Oc1ccccc1CSc1ncc(C#N)c(N)n1 54914878 IYOYSHSVKGTTJI-UHFFFAOYSA-N 300.387 3.010 30 40 DGEB CN1CC[C@H](Nc2ccc(C#N)cn2)[C@H]1c1ccc(F)c(F)c1 108365281 RCEHBDNKBSKLPO-DOTOQJQBSA-N 314.339 3.089 30 40 DGEB N#Cc1ccc(CNCc2ccc(Cn3cccn3)cc2)cc1 48301145 SCLGZNYYLFCLHK-UHFFFAOYSA-N 302.381 3.093 30 40 DGEB C=CC[C@@H]1CCC/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 4127722 VYJMBJUSAWBXPK-XEVXXXDWSA-N 306.431 3.396 30 40 DGEB CCCOc1ccc(C(=O)O/N=C(\N)c2ccc(F)cc2)cc1 35672005 VHFZLRKFHAIGNJ-UHFFFAOYSA-N 316.332 3.092 30 40 DGEB C=CCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C 73635692 LNTFSJHNRFYWFX-UHFFFAOYSA-N 312.156 3.225 30 40 DGEB FC(F)(F)c1nnc(S)n1/N=C\c1ccc(Cl)cc1 1102055 CDCHVVURHZRQBL-WCSRMQSCSA-N 306.700 3.121 30 40 DGEB COc1cc(/C=C\C(=O)c2ccccc2O)cc(OC)c1OC 5665623 SRSBUHVXNLHWHU-HJWRWDBZSA-N 314.337 3.314 30 40 DGEB O=C(/C=C/c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)[nH]c2c1 14181206 KZCNGQJPZFEINM-QHHAFSJGSA-N 300.264 3.031 30 40 DGEB COc1ccc(/C=C2\Oc3cc(C)cc(O)c3C2=O)cc1OC 11865205 QBVZYMDLHMEHDY-SXGWCWSVSA-N 312.321 3.334 30 40 DGEB biogenic C=CCn1/c(=N/C(=O)C(C)C)sc2cc(OCC)ccc21 100875037 CJVMJSRPAXFRQQ-MSUUIHNZSA-N 304.415 3.371 30 40 DGEB O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCC1 2438269 YYSLIRNXIUWMBX-YBEGLDIGSA-N 311.337 3.197 30 40 DGEB Cc1cccc[n+]1CC(=O)OCCC12CC3CC(CC(C3)C1)C2 4853669 VXHLCHWPLNRGEX-UHFFFAOYSA-N 314.449 3.432 30 40 DGEB Cc1nc2cc(/N=C/c3cccc([N+](=O)[O-])c3O)ccc2n1C 349766 XQMNDYXVZSKROL-RQZCQDPDSA-N 310.313 3.246 30 40 DGEB C(=N/n1cnnc1)\c1cn(-c2ccccc2)nc1-c1ccccc1 7891951 WKQQNDDZJVEZBM-SRZZPIQSSA-N 314.352 3.013 30 40 DGEB Cc1ccc(Sc2ccc(/C=N/NC(N)=S)cc2)cc1 409231949 NDYAKWUDTXOFAM-LICLKQGHSA-N 301.440 3.313 30 40 DGEB S=C(NCc1ccccc1)NN=C1C2CC3CC(C2)CC1C3 5119848 DUOKUNCPQYDNEH-UHFFFAOYSA-N 313.470 3.463 30 40 DGEB N#CCOc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1 24689591 RDOZFXSXGJRJLZ-UHFFFAOYSA-N 313.332 3.092 30 40 DGEB CC[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C#N)cc1 27978195 MIWCCVOTCMJYFQ-HNNXBMFYSA-N 324.336 3.083 30 40 DGEB C=CCN1C(=O)N/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O 409148300 YAWWDNZQHDPVIK-UKTHLTGXSA-N 320.776 3.206 30 40 DGEB COc1cc(CCC(=O)Nc2ccc(C#N)cc2)cc(OC)c1 15603159 XDITZEXPQQQYCN-UHFFFAOYSA-N 310.353 3.147 30 40 DGEB N#CCNC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1 72280795 DHHBRLCJAWCMDP-MSOLQXFVSA-N 306.365 3.009 30 40 DGEB Cc1cc(NCc2cc(C#N)n(C)c2C)ccc1C(=O)NC(C)C 97050959 XHERWGJGSLSUEV-UHFFFAOYSA-N 324.428 3.264 30 40 DGEB O=C(/C=C(\Nc1ccc(O)cc1)c1cccnc1)C(F)(F)F 408751562 YRJNGGZKWMZVKN-JYRVWZFOSA-N 308.259 3.372 30 40 DGEB COc1ccc(CCN(C)c2ncc(C#N)cc2Cl)cc1 1166824229 DLZHCOAHDMUWRH-UHFFFAOYSA-N 301.777 3.294 30 40 DGEB C=CCN1C(=O)CC[C@]12CCCN(Cc1cccnc1)[C@H]2CC 96052459 XYGGBHGIXMHLTQ-HKUYNNGSSA-N 313.445 3.003 30 40 DGEB O=[N+]([O-])c1ccc(NN=Cc2cccc(F)c2)c([N+](=O)[O-])c1 259431693 ZLGVXEXMJMVYRK-UHFFFAOYSA-N 304.237 3.088 30 40 DGEB C=CCN1C(=O)/C(=C\c2ccc(OCC)cc2O)SC1=S 1207277 BPIKIUJBIZKSMH-MDWZMJQESA-N 321.423 3.178 30 40 DGEB CN(Cc1ccc(Br)o1)C(=O)c1ccc(C#N)cc1 41395945 ZYEHZBCVROCATI-UHFFFAOYSA-N 319.158 3.186 30 40 DGEB Cc1c(C(=O)Nc2nccs2)oc2c1/C(=N\O)CC(C)(C)C2 100931490 MYIJCEDVGKOHFM-NVMNQCDNSA-N 319.386 3.448 30 40 DGEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C 6067935 XSQAQKNJHGGMRV-KXMHTTHWSA-N 300.442 3.428 30 40 DGEB in-vitro N#CC1(NC(=O)COc2ccc(F)cc2Cl)CCCCC1 3336292 MVBCUFHWPZWSRD-UHFFFAOYSA-N 310.756 3.201 30 40 DGEB CN(C)C(=O)On1c(-c2ccccc2)nc2ccc(Cl)cc21 3064061 NSTRSURHXYMKQN-UHFFFAOYSA-N 315.760 3.467 30 40 DGEB N#Cc1c(C(F)(F)F)nn(Cc2ccccc2Cl)c1N 225839340 HUIVUUJOGHOKIN-UHFFFAOYSA-N 300.671 3.057 30 40 DGEB COc1c(Br)cc(/C=N\O)cc1Br 226763798 PFEROKUUILQXQJ-WCIBSUBMSA-N 308.957 3.028 30 40 DGEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccc(F)cc1)C2 96050008 YDOYCCZCBFHIBM-LJQANCHMSA-N 316.420 3.359 30 40 DGEB COc1cc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 6280528 AWAUUNHKHGVLIY-LICLKQGHSA-N 315.329 3.366 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2[C@H]1CC=CCC1 12323231 OTCFMFVWAFQUKJ-IINYFYTJSA-N 314.389 3.275 30 40 DGEB COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1OC 4691812 OCGIXADHTXAPKN-MDZDMXLPSA-N 314.337 3.314 30 40 DGEB CCCCCCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 59528023 NRWPIFKYXFSIHB-UHFFFAOYSA-N 312.417 3.045 30 40 DGEB CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(C#N)c(Cl)c1 101739245 YFAFKZQKXXGPSF-ZDUSSCGKSA-N 307.781 3.244 30 40 DGEB CSC(/N=C\N(C)C)=N\N=C/c1c(F)cccc1Cl 104244969 LDGWMPWHYWHBNU-WUNMSBFTSA-N 300.790 3.122 30 40 DGEB C=C(C(=O)OC)[C@@H](O)c1csc(-c2ccc(Cl)cc2)n1 12747044 MVRUJKBIJLAMID-GFCCVEGCSA-N 309.774 3.226 30 40 DGEB C=C(Br)CNC(=O)c1cc2ccc(OCC)cc2[nH]1 49296870 OEFBTCOUANFBIJ-UHFFFAOYSA-N 323.190 3.205 30 40 DGEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1 64307955 GHYQUMFMUQPLSQ-BJMVGYQFSA-N 319.357 3.093 30 40 DGEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCCC1 8142314 DPCSMBJVXHCQMR-LBPRGKRZSA-N 317.458 3.311 30 40 DGEB COC(=O)c1coc(/C=C/C(=O)c2ccc(OC)c(F)c2)c1 95941587 XIZZFUNWNYZLOV-SNAWJCMRSA-N 304.273 3.110 30 40 DGEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225800836 CGIUYZJNGRLPSF-QGZVFWFLSA-N 318.373 3.017 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1cccs1 12347852 JHEQPFRSJYHRMW-LBPRGKRZSA-N 315.398 3.377 30 40 DGEB Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(C#N)cc2)c1 14188269 RBQLBFRWEFWLQH-UHFFFAOYSA-N 308.381 3.326 30 40 DGEB Cc1cc(C)n(/N=C/c2cccc3ccccc23)c(=O)c1C#N 358322 MIMVOVHOQGNQSX-CIAFOILYSA-N 301.349 3.372 30 40 DGEB N#Cc1ccc(N2CC[C@@H](Sc3ccccc3O)C2=O)cc1 89814414 QLEGDUAMUAPNBT-MRXNPFEDSA-N 310.378 3.161 30 40 DGEB N#Cc1ccc(NC2CCN(Cc3ccccn3)CC2)c(F)c1 69517802 ILVZSUCRMLVYLX-UHFFFAOYSA-N 310.376 3.169 30 40 DGEB COc1ccc(/N=C\c2cccn2-c2ccc(C(=O)O)cc2)cn1 409247500 HVHDUEIGMVXNOG-UNOMPAQXSA-N 321.336 3.330 30 40 DGEB CC/N=C1/S/C(=C/c2ccccc2OCC)C(=O)N1CC 408932581 XQUHFQQZHZDOMR-YYFCYBIDSA-N 304.415 3.397 30 40 DGEB CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccccc2C#N)C1 79859730 YGEVJSKFWNCGJU-AWEZNQCLSA-N 301.390 3.052 30 40 DGEB C=CCNS(=O)(=O)c1ccc2cc(OCCC)ccc2c1 41092051 MOWLJHRZMWXDQW-UHFFFAOYSA-N 305.399 3.093 30 40 DGEB Cc1cccnc1-c1nc(-c2ccccc2)c(/C(N)=N/O)s1 98071629 PWRPTRVKPZHOIQ-UHFFFAOYSA-N 310.382 3.275 30 40 DGEB Cc1nnc(N2CCS[C@@H](c3ccccc3)C2)c(C#N)c1C 96483624 VCPXTCDFVDOFHX-MRXNPFEDSA-N 310.426 3.260 30 40 DGEB Cn1ccc2c(N3CCC(C#N)(c4ccccc4)CC3)ncnc21 1888928824 JYVNTGRWFHRRIM-UHFFFAOYSA-N 317.396 3.030 30 40 DGEB Cc1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1 32909715 PMXPSULEDJAPGH-UHFFFAOYSA-N 318.298 3.190 30 40 DGEB CC1(C)C/C(=N/O)c2cc3c(nc2C1)CC(C)(C)C/C3=N/O 100926560 LINIWRGLYMGZEX-SGAFJUGLSA-N 301.390 3.383 30 40 DGEB CN1C(=O)C(C)(C)c2cc(NC(=O)c3cccc(C#N)c3)ccc21 57280490 DHQJBYFABZHGBB-UHFFFAOYSA-N 319.364 3.065 30 40 DGEB C#Cc1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1 25613998 FABDOGGGVMYWCF-FMIVXFBMSA-N 305.333 3.106 30 40 DGEB N#Cc1c(Cc2ccc(F)cc2)nn(Cc2cccc(F)c2)c1N 225841954 HHIIAUHFUSYOMN-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB CCc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(=O)(=O)c2ccccc2)cc1 242495586 GKKDPBNEYMGFPU-KZNAEPCWSA-N 311.406 3.328 30 40 DGEB C(=N/Nc1nnnn1-c1cccc2ccccc12)\c1ccccc1 4188398 VCOMDCHAKLVVOA-CPNJWEJPSA-N 314.352 3.262 30 40 DGEB COc1ccc2nc(C(F)(F)C(F)(F)F)c(C#N)c(N)c2c1 20064632 UGFPVTSWPQNZMB-UHFFFAOYSA-N 317.217 3.351 30 40 DGEB C[C@H](/C(O)=N/C1CCCC1)N1CCN(Cc2ccccc2)CC1 21822273 GDUJMGMGOGAWPE-MRXNPFEDSA-N 315.461 3.092 30 40 DGEB COc1ccccc1-c1nc(C#N)c(NCc2cccnc2)o1 544164 ZYFGGIMXOLZWCP-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Oc1cccc(C#N)c1 7441566 ACRVGYHVHSRDLM-UONOGXRCSA-N 306.365 3.303 30 40 DGEB N#Cc1cccc(CNCCc2cnn(-c3ccccc3)c2)c1 42206892 UPWNOAVBSCQBNK-UHFFFAOYSA-N 302.381 3.076 30 40 DGEB C[C@@H](CC(=O)[C@@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F 71915987 OZZJALQPVNBGEC-WCQYABFASA-N 322.343 3.467 30 40 DGEB CN(CCCc1ccccc1)CC(=O)Nc1cccc(C#N)c1 48365214 YNTMMXBDSDGLOX-UHFFFAOYSA-N 307.397 3.061 30 40 DGEB CCOc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1C(=O)O 409170596 WNVRCWMOFULXSR-LICLKQGHSA-N 314.297 3.442 30 40 DGEB COCCNC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1 65595361 VYOVSNWLOVKYOQ-UHFFFAOYSA-N 311.341 3.118 30 40 DGEB Cc1ccc(-c2nnc(SC[C@H](C#N)CCC#N)n2C)cc1 14199400 SLAFPPKOMZJVGK-ZDUSSCGKSA-N 311.414 3.326 30 40 DGEB CCN1CCC(NCc2cn(CCC#N)c3ccccc23)CC1 9834801 RGYQQRVYSOYWOB-UHFFFAOYSA-N 310.445 3.129 30 40 DGEB Cc1nc(C(=O)N2c3ccccc3N(C)CC[C@@H]2C)ccc1C#N 76023027 UTXKDTIHDPZQNN-ZDUSSCGKSA-N 320.396 3.137 30 40 DGEB COC(=O)CC(C)(C)CC(=O)Nc1ccc(C(C)(C)C#N)cc1 95450549 ZGVNIAIFBXMYIL-UHFFFAOYSA-N 316.401 3.406 30 40 DGEB CCOc1ccc(Cl)cc1/C=N/Nc1ccc([N+](=O)[O-])cn1 409105545 KYCKXDUQFYLSOX-CAOOACKPSA-N 320.736 3.488 30 40 DGEB CO[C@H](CNC(=O)c1cccc(C#N)c1)c1ccccc1Cl 121816790 PBXLFCDZFAEOFE-MRXNPFEDSA-N 314.772 3.329 30 40 DGEB COc1ccc(S[C@H](C)C(=O)N[C@H](C#N)CC(C)C)cc1 69538228 FTADYXNDIRASCS-OLZOCXBDSA-N 306.431 3.230 30 40 DGEB C/C(=N\c1ccc(C(=O)O)c(O)c1)c1cc2ccccc2oc1=O 5371077 ZWCJPFYJURFFQO-VXLYETTFSA-N 323.304 3.338 30 40 DGEB N#Cc1cc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)nc2ccccc12 1889130291 UNYVXFIZPXWNJI-GASCZTMLSA-N 318.424 3.027 30 40 DGEB N#C[C@H](NC(=O)C1CC1)c1ccc(OCc2ccccc2)cc1 71847536 RFAPYSIDPCJEQB-SFHVURJKSA-N 306.365 3.356 30 40 DGEB CCOc1ccccc1/N=C\c1ccc(N2CCOCC2)o1 409011857 OLTVQZHGIKMAOQ-AQTBWJFISA-N 300.358 3.266 30 40 DGEB C#CC[C@H](C)NC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 97010077 WIBIEWRXNJWLAD-LBPRGKRZSA-N 300.358 3.261 30 40 DGEB C[C@H](CC#N)NC(=O)c1ccccc1Oc1ccccc1C#N 97047249 ZWFVEYVJLSPSMS-CYBMUJFWSA-N 305.337 3.383 30 40 DGEB COc1cccc2cc(CNc3nccc(C#N)c3[N+](=O)[O-])oc12 95414908 AJAASVJBOLJRMQ-UHFFFAOYSA-N 324.296 3.228 30 40 DGEB CC(C)C1CCC(N2CCN(C[C@@H](C#N)CCC#N)CC2)CC1 84680590 RIEJENHNVMUYKK-LMDPOFIKSA-N 316.493 3.262 30 40 DGEB Cc1ccsc1CN(C)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 47532225 IRFDRQPZDJZHIK-CYBMUJFWSA-N 314.410 3.354 30 40 DGEB CC(C)(C#N)C(=O)NCC1(c2cccc(Br)c2)CC1 71908521 CWQNABLRDOVPCT-UHFFFAOYSA-N 321.218 3.147 30 40 DGEB C=CCN1C(=O)/C(=C/c2ccccc2OCC)SC1=S 57536860 GWIXWTPXKNNCIA-RAXLEYEMSA-N 305.424 3.473 30 40 DGEB C=CCNC(=O)[C@@H](C)Sc1nc(C2CC2)nc2ccccc12 10948902 XBLZHPJVFWDBKA-LLVKDONJSA-N 313.426 3.290 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)[C@H](C)OCCC(C)C)s1 49302263 ODWYKKMHSOKWSD-NSHDSACASA-N 319.448 3.153 30 40 DGEB COc1cc(/C=N/c2nnc[nH]2)ccc1OCc1ccccc1 6490566 XGHAMLOMRRPSEZ-VCHYOVAHSA-N 308.341 3.143 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2=O 118935484 OKXATFXGCKKLQI-XESZNSBJSA-N 317.429 3.319 30 40 DGEB Cc1cccc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)n1 9368948 PGKZQAQKISYMFY-LBPRGKRZSA-N 322.393 3.093 30 40 DGEB CCc1nnc(NCc2cccc(NC(C)=O)c2)c(C#N)c1CC 95411921 CYVPFKFOGFOKSZ-UHFFFAOYSA-N 323.400 3.044 30 40 DGEB Cc1ccc(S(=O)(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 222984628 NUCZPDGCPBCRDT-UHFFFAOYSA-N 312.394 3.351 30 40 DGEB COc1cccc([C@H](O)CNc2ccc3cc(C#N)ccc3n2)c1 92897295 UPSTVISVVARKHB-GOSISDBHSA-N 319.364 3.261 30 40 DGEB CC(C)CCn1c(S[C@H](C)C#N)nc2ccccc2c1=O 5491949 QVIKDEWFNORKMU-GFCCVEGCSA-N 301.415 3.447 30 40 DGEB N#Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)cc1 55763081 CQKJUKWVFRFUQB-UHFFFAOYSA-N 306.365 3.242 30 40 DGEB Cc1cc(NC(=O)c2ccc(F)cc2Cl)n(CCC#N)n1 58202032 FAYFGKUVRLEDJP-UHFFFAOYSA-N 306.728 3.150 30 40 DGEB Cc1c(/C=C/C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 5764961 PIGWVJQKUCBAAN-BUHFOSPRSA-N 318.376 3.381 30 40 DGEB CS/C(=N/S(=O)(=O)c1ccccc1)NC1CCCCC1 4920415 WGZMWLLNBNQZSZ-UHFFFAOYSA-N 312.460 3.017 30 40 DGEB Cc1c(-c2ccccc2)nc(NC[C@H]2CCCO2)c(C#N)c1C#N 78550136 IOGOJDBGDAADPQ-OAHLLOKOSA-N 318.380 3.391 30 40 DGEB Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1[N+](=O)[O-] 408977477 DPWPDEAPCICLKK-UHFFFAOYSA-N 308.341 3.298 30 40 DGEB CC(C)(NC(=O)c1sccc1C#N)c1ccc([N+](=O)[O-])cc1 79754145 YFDQMQJHRMWEQK-UHFFFAOYSA-N 315.354 3.193 30 40 DGEB CCO[C@@]1(C(=O)Nc2ccc(OC)c(C#N)c2)CCC[C@H](C)C1 225832193 VUOYIFDIXWOQMY-UGSOOPFHSA-N 316.401 3.491 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2ccc(C)c(C)c21 46084739 SJSTVAVCEGCAHF-MNDPQUGUSA-N 310.353 3.037 30 40 DGEB CC/N=C(/NCCCCSC)N[C@H]1CCOc2ccccc21 96461898 KSTVONMCVLTJAP-HNNXBMFYSA-N 321.490 3.209 30 40 DGEB N#CC1([N+](=O)[O-])C[C@@H](c2ccccc2)C(=O)[C@H](c2ccccc2)C1 6829637 DEZVIMHNGUGBSE-IRXDYDNUSA-N 320.348 3.456 30 40 DGEB O=[N+]([O-])c1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 100965100 RSFUIKZZNBHTHD-GAOYBOEFSA-N 318.358 3.192 30 40 DGEB CCC[C@@H](C(=O)OCC)/C(C)=N/Nc1ccccc1[N+](=O)[O-] 4616939 WTHDKHSPTSJGRN-PILJQMSFSA-N 307.350 3.362 30 40 DGEB N#CCCSc1ccccc1NS(=O)(=O)c1ccccc1 69869897 VWAJIYGRZZHKSK-UHFFFAOYSA-N 318.423 3.493 30 40 DGEB C#CCN(CC(F)(F)F)C(=O)c1ccc(-c2cscn2)cc1 87155786 XUGYKFXCXFYCCS-UHFFFAOYSA-N 324.327 3.448 30 40 DGEB C=CCNc1ncccc1-c1nc(-c2ccc(OC)cc2)no1 33317785 RTGPJJLWSXRMTG-UHFFFAOYSA-N 308.341 3.405 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(C)cc1 44903115 WNSIJXZKUUHUMK-UHFFFAOYSA-N 308.381 3.092 30 40 DGEB N#C[C@@H]1CCN(Cc2ccc(-c3ccccn3)nc2)CC1(F)F 575603517 CKAUGLUFGCUGAD-AWEZNQCLSA-N 314.339 3.124 30 40 DGEB CCn1cc(C(=O)/C=C/c2ccc(Oc3cnccn3)cc2)cn1 96433630 FANPYQQMLSXWCL-VMPITWQZSA-N 320.352 3.381 30 40 DGEB N#Cc1ccc(NCC(=O)Nc2cccc3ncccc23)cc1 69513796 PVTDAHXIGUUFCX-UHFFFAOYSA-N 302.337 3.157 30 40 DGEB Clc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 13112078 FPOJNXYBFPHMSF-ZHZULCJRSA-N 313.832 3.492 30 40 DGEB C=CCN1CCCC12CCN(C(=O)[C@]1(C)CC=CCC1)CC2 2055822680 BAWTYBJLCNHLDB-GOSISDBHSA-N 302.462 3.376 30 40 DGEB CC/C=C(\C)[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4859862 ZGELXJGFVSYQGG-KMIAUKPSSA-N 324.384 3.179 30 40 DGEB Cc1ccc(CNc2ncccc2C#N)c(OC[C@@H]2CCOC2)c1 89623828 CBZDBWBOLYRRSQ-OAHLLOKOSA-N 323.396 3.289 30 40 DGEB CCCCCOc1ccc(/C=N/Nc2ccc3nncn3n2)cc1 2685653 JJTMUANSRXNJIS-LDADJPATSA-N 324.388 3.139 30 40 DGEB O=C1C2=C(CCCCCC2)N=C2C=C(Br)C=N[C@H]12 100361110 ZIDWZKDNRYBPOW-ZDUSSCGKSA-N 307.191 3.350 30 40 DGEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3ccc(OC)cc3)C2)C1 107730538 MBNSOHNQAKKGER-MOPGFXCFSA-N 317.429 3.021 30 40 DGEB C=CCOc1ccc(/C=N/Nc2nc3ccccc3nc2O)cc1 16661259 QTAQJDSVTSMBHT-XDHOZWIPSA-N 320.352 3.346 30 40 DGEB Cc1cc(C(=O)O)ccc1N/N=C1\Sc2ccccc2C1=O 100930327 NURHOSMDOSXSGU-SDXDJHTJSA-N 312.350 3.407 30 40 DGEB Clc1ccc(CO/N=C/c2cn(-c3ccccc3)nn2)cc1 3052796 KFLGLFPUIVOPQS-VCHYOVAHSA-N 312.760 3.471 30 40 DGEB O=C1C(=Cc2coc3ccccc3c2=O)C(=O)c2ccccc21 1279375 LLORTQRTAHEJKY-UHFFFAOYSA-N 302.285 3.256 30 40 DGEB CCn1c2ccccc2n2c(=O)c3c(C)nc(C)cc3c(C#N)c12 3192123 HUFKBZFEQAOQLB-UHFFFAOYSA-N 316.364 3.311 30 40 DGEB C#CCNC(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 57776618 BNCYGELOOJOPPK-KRWDZBQOSA-N 314.335 3.181 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936703 WKAFEMWJRKMDQQ-APSZQUKUSA-N 314.469 3.364 30 40 DGEB C[C@@H](SCCn1cc([N+](=O)[O-])cn1)c1ccc(C#N)cc1 97020282 KNKVTNNSGZFKRT-LLVKDONJSA-N 302.359 3.157 30 40 DGEB N#Cc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409173838 NVJPQYLZWHVXKG-OQLLNIDSSA-N 323.739 3.309 30 40 DGEB CC(C)(C)CS(=O)(=O)/N=C(\O)CCc1ccc(F)cc1 79037053 BGAQYOTVNXMLKA-UHFFFAOYSA-N 301.383 3.091 30 40 DGEB CC(=O)C(C(C)=O)=C1Nc2cc(C)c(C)c(Br)c2O1 40545994 PKLSKUKOMWNNRK-UHFFFAOYSA-N 324.174 3.260 30 40 DGEB Cc1cccc(Cn2nc(Cc3ccccc3F)c(C#N)c2N)c1 225845074 ILIVPRMLAQFDNJ-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB N#CCCn1ncc2c(N3CCC[C@H]3c3cccs3)ncnc21 97199772 REZBAPOUVLXMAB-ZDUSSCGKSA-N 324.413 3.143 30 40 DGEB Cc1ccccc1N=C(O)Nc1cn(Cc2ccccc2)nn1 330032538 OZOHNKYELBHMBJ-UHFFFAOYSA-N 307.357 3.292 30 40 DGEB COc1ccc(C2=C[C@H](c3ccccc3)[C@H](C#N)C(N)=N2)cc1 5489844 UIEZZNHJFNGUSI-SJORKVTESA-N 303.365 3.330 30 40 DGEB C=CCN1C(=O)S/C(=C\c2cccc(OCC)c2O)C1=O 15010914 PHMHWDXXWQABDD-XFXZXTDPSA-N 305.355 3.013 30 40 DGEB CC1=CC(=O)/C(=C\n2c(=S)sc3ccccc32)C(=O)O1 1637229 CUXQDMCYQKILPN-VQHVLOKHSA-N 303.364 3.303 30 40 DGEB C[C@@H](NC(=O)CCSC(F)(F)F)c1ccc(C#N)cc1 31432415 OHCCBQURQZQMNJ-SECBINFHSA-N 302.321 3.379 30 40 DGEB Cc1ccc(-c2nc(C#N)c(N/N=C/c3ccncc3)o2)cc1 4851693 QDMHTNQTFPHDJB-RGVLZGJSSA-N 303.325 3.363 30 40 DGEB COC(=O)c1cc(-c2ccc3ccccc3c2)nc(O)c1C#N 8655365 DIWRYRIOYBQNET-UHFFFAOYSA-N 304.305 3.266 30 40 DGEB in-vitro CC(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 3071440 NIJMHYGOPZGUGL-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB C#Cc1cccc(NCC(=O)Nc2ccc(N3CCCC3)cc2)c1 12526881 ICHZEJBCBRFNGZ-UHFFFAOYSA-N 319.408 3.319 30 40 DGEB CN1CCN(/N=C/c2ccc(N(C)c3ccccc3)cc2)CC1 3272159 BNRPZBZQARCTKQ-CAPFRKAQSA-N 308.429 3.036 30 40 DGEB CO/N=C1/CC(C)(C)Cc2c1c(-c1ccc(OC)cc1)nn2C 35622955 GQILGDPOHGMEDC-ZHZULCJRSA-N 313.401 3.419 30 40 DGEB CCCCOc1ccc(NC(=O)[C@@](C)(CC)OC)c(C#N)c1 225791490 IYQZDYYYQPMMJP-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB CCCOc1ccc(/C=C/C(=O)c2cn(C)nc2C)cc1OC 40150603 SYJTXYOTQIMKNS-SOFGYWHQSA-N 314.385 3.422 30 40 DGEB C[C@H](CNc1ccccc1)/N=C(/O)c1[nH]nnc1-c1ccccc1 330031641 BRDFVYVFWPBJMZ-CYBMUJFWSA-N 321.384 3.277 30 40 DGEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(C)s1 248121309 VLFOQSZKAHBOAN-XIRDDKMYSA-N 307.459 3.239 30 40 DGEB N#Cc1cc(Cl)ccc1NC(=O)CSC[C@H]1CCCCO1 585125494 VIISLNLYNPDKFW-CYBMUJFWSA-N 324.833 3.452 30 40 DGEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccccc1 83498 LFMPJRXYSNSSJV-BAOGCXAUSA-N 306.365 3.371 30 40 DGEB in-vitro CCS(=O)(=O)/C=C(\C(=O)c1ccccc1)c1ccccc1 1733366 DESHGPREHVHEGD-SSZFMOIBSA-N 300.379 3.345 30 40 DGEB CC1(C)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H](c1ccccc1)C2(C#N)C#N 100250276 DKSBBZLZWIFBSR-MZMPZRCHSA-N 320.352 3.051 30 40 DGEB Cc1nc(C2=C(N)N(c3ccc(Cl)cc3)CC2=O)sc1C 13728216 MTSMQSYOYKIMNS-UHFFFAOYSA-N 319.817 3.130 30 40 DGEB O=C1C=C/C(=N/Nc2ccc(OC(F)F)cc2)c2cccnc21 100844399 LSVCRNQTOCZZHD-BKUYFWCQSA-N 315.279 3.252 30 40 DGEB CCCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccnc1 4785808 PWDOPTJOMBQTSY-NCUBORBFSA-N 323.487 3.249 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)c1cc(-c2ccccc2)on1 25117853 JNCPFPZKMKSBBP-UHFFFAOYSA-N 317.348 3.485 30 40 DGEB C=C(C)CSc1nc(C)c(CC(=O)OCCCC)c(O)n1 12652025 YOEAYHGIBVJQDI-UHFFFAOYSA-N 310.419 3.045 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@@H]1C[C@H]1c1cccc(F)c1 69492921 VLWAZMWPVPSBJM-ZWKOTPCHSA-N 323.371 3.267 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(C(=O)O)s2)cc(OC)c1 7333360 IARWJOKKSKLKIQ-ONEGZZNKSA-N 318.350 3.360 30 40 DGEB CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1cccc(C#N)c1 7704410 CRLMRACKGAISRD-NSHDSACASA-N 321.471 3.245 30 40 DGEB CCOC(=O)c1cccc(/N=C\c2cccc([N+](=O)[O-])c2O)c1 409100283 UCKYGFHHSSVLAV-YVLHZVERSA-N 314.297 3.228 30 40 DGEB CC1CC(C#N)(C(=O)NC[C@@H](C)Oc2ccc(Cl)cc2)C1 79097293 MVLSQCJFWYUYPF-BWBHSNQOSA-N 306.793 3.163 30 40 DGEB N#CCCn1ccc(NC(=O)Nc2ccccc2C(F)(F)F)n1 75140812 SJQJSODFMPKBOI-UHFFFAOYSA-N 323.278 3.460 30 40 DGEB Cc1cc(-c2cc(C3CCNCC3)c(C#N)c(N)n2)c(C)s1 71551720 FTGKURXJHFKYFE-UHFFFAOYSA-N 312.442 3.348 30 40 DGEB CC(C)(C)c1[nH]c2ccc(Br)cc2c(=O)c1C#N 40448550 HQCGRLUWYHJYLO-UHFFFAOYSA-N 305.175 3.460 30 40 DGEB Cn1nccc1/C=C1\C(=O)/C(=C/c2ccnn2C)CC[C@H]1C1CC1 267311088 LUQMDFAYKACOTI-KDZBRTEFSA-N 322.412 3.010 30 40 DGEB COc1cccc([C@H](C#N)S(=O)(=O)c2ccc(C)cc2)c1 15021011 AKXOEGAYYADGKT-INIZCTEOSA-N 301.367 3.042 30 40 DGEB CCn1cnnc1-c1cccc(NC(=O)c2ccc(C#N)cc2)c1 25287369 FGFDDASKRUQHKE-UHFFFAOYSA-N 317.352 3.089 30 40 DGEB CC[C@@H](C(=O)OCC(=O)Nc1ccccc1C#N)c1ccccc1 3235634 WDHNFAXIIGAIQE-MRXNPFEDSA-N 322.364 3.234 30 40 DGEB CC/C(=N\NC(=S)NC1CCCCC1)c1ccc(O)cc1 57600857 HZVHWIPFAAXSNA-OBGWFSINSA-N 305.447 3.303 30 40 DGEB Cc1nnc(Oc2cnc(-c3ccccc3)nc2)c(C#N)c1C 44933813 MNKXCRDLDMZMIU-UHFFFAOYSA-N 303.325 3.214 30 40 DGEB O=S(=O)(Cc1ccccc1)/N=C(\O)Cc1ccccc1Cl 48595092 CRMZLGVZNLZUDB-UHFFFAOYSA-N 323.801 3.369 30 40 DGEB C#CCOc1ccc(N(C)C(=O)CCCc2ccccn2)cc1 71903602 FBOLRWPBHHIRCU-UHFFFAOYSA-N 308.381 3.079 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc3nccnc3c2)cc1Cl 8775838 IRDLYIWIJFXFAF-UHFFFAOYSA-N 308.728 3.407 30 40 DGEB C=C(C)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O 9478506 YAELQWPCHAACON-AWEZNQCLSA-N 313.184 3.337 30 40 DGEB N/C(S)=N\N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12 9434721 VLULIDRCXSGYBE-KEBDBYFISA-N 324.409 3.325 30 40 DGEB C=C(Cl)CN(Cc1nc2ccccc2c(=O)[nH]1)[C@@H](C)CC 96980499 SXCGZFGQPFBOKT-LBPRGKRZSA-N 305.809 3.276 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2c(F)cccc2OC)o1 78694667 KGOHHLKNOXDDPV-SOFGYWHQSA-N 304.273 3.110 30 40 DGEB Cc1ccc(/C=N\N(C)CN(C)/N=C\c2ccc(C)cc2)cc1 31658558 PHQNESMLWZPDRL-NMGXZBPKSA-N 308.429 3.493 30 40 DGEB C=CCOc1ccc(C(=O)NCCN(C)c2ccccc2)cc1 30572927 KFTILGZIBJMKIV-UHFFFAOYSA-N 310.397 3.118 30 40 DGEB Cc1ncncc1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101946 FXWXDZLILNCWPQ-UHFFFAOYSA-N 324.428 3.110 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@]2(C)[C@@H]3C)cc1 16952382 KPRFTCRITSQKBM-ASPSBDJISA-N 306.431 3.085 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(OCC)cc2)C(=O)N1CC 5552174 YYBCAPOEXONDLH-SJKKTQPASA-N 304.415 3.397 30 40 DGEB CC1=NN(Cc2ccccc2)C(=O)/C1=N/Nc1ccc(C)cc1 18191850 VTWVEZHMCUYPNB-LVZFUZTISA-N 306.369 3.181 30 40 DGEB CC1(C)CC(=O)C=C(Nc2ccc(N3CCOCC3)cc2)C1 4922371 RMUNKVMUIUBZOG-UHFFFAOYSA-N 300.402 3.208 30 40 DGEB N#CC1(NC(=O)CNc2ccc(OC(F)F)cc2)CCCCC1 29397232 QCXUERYAMOEGBD-UHFFFAOYSA-N 323.343 3.043 30 40 DGEB CCN1C(=O)/C(=N\Nc2nc3ccccc3o2)c2ccccc21 103461903 GADVZIZRANNSHD-CYVLTUHYSA-N 306.325 3.011 30 40 DGEB Cc1cccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 25281874 PWJSABOAQIDPHT-UHFFFAOYSA-N 320.396 3.117 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)c1ccc2cc[nH]c2c1 69744849 NOMOIVYAQCPNIH-UHFFFAOYSA-N 304.353 3.119 30 40 DGEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(-n2ccnc2)cc1 4863949 WEMUNNMUGUQEJO-DEDYPNTBSA-N 320.352 3.407 30 40 DGEB COc1ccc(/N=C/c2cc(OC)c3c(c2OC)OCO3)cc1 15085399 JNVODDUQSWYCQT-GIJQJNRQSA-N 315.325 3.192 30 40 DGEB Cc1ccc2nc(CNc3ccc(Cl)c(C#N)c3)cc(=O)n2c1 8704619 PEODMSCPQYHGCZ-UHFFFAOYSA-N 324.771 3.140 30 40 DGEB N#Cc1cc(NC[C@H](O)c2ccco2)nc2ccc(Cl)cc12 72290332 BDVGEOVVFOKDHF-AWEZNQCLSA-N 313.744 3.498 30 40 DGEB Cc1ccc(C(=O)[C@H](C#N)c2nc3nccc(C)c3[nH]2)cc1F 72296124 RGBNSWOBAKMMAD-LBPRGKRZSA-N 308.316 3.204 30 40 DGEB CC[C@@H]1CCc2ccccc2N1CC(=O)N[C@@](C)(C#N)C(C)C 72313280 LSEULYNICDPDBQ-APWZRJJASA-N 313.445 3.272 30 40 DGEB C/N=C1/S/C(=C/c2ccc(OC(C)C)c(OC)c2)C(=O)N1C 408928689 DIWLOANSTZDGJV-WNBKNDGGSA-N 320.414 3.014 30 40 DGEB C[C@]12Oc3c(c(=O)oc4ccccc34)[C@@H](c3ccccc3)[C@H]1O2 44699715 UWQGTFVNMFSCJN-LSBZLQRGSA-N 306.317 3.432 30 40 DGEB in-vitro Cn1cc(NC(O)=Nc2ccnc(OCc3ccccc3)c2)cn1 330031928 GCTRBGMQKMKCEN-UHFFFAOYSA-N 323.356 3.052 30 40 DGEB C=CCNC(=O)c1cc(-c2ccccc2)nc2c1cnn2CC 12927572 DMUVJHJMYQMCTD-UHFFFAOYSA-N 306.369 3.034 30 40 DGEB COc1cc(C(=O)/C=C/c2cccc(OC)c2OC)ccc1O 15352691 WPPGFLITOHDCFP-VQHVLOKHSA-N 314.337 3.314 30 40 DGEB COc1cc(OC)c(/C=C/C(=O)c2ccccc2O)c(OC)c1 5607184 AMZBRMFEFBZSCE-CMDGGOBGSA-N 314.337 3.314 30 40 DGEB CC/N=C1/S/C(=C/c2ccc(OCC)cc2)C(=O)N1CC 35041899 YYBCAPOEXONDLH-YYFCYBIDSA-N 304.415 3.397 30 40 DGEB N#CCC[C@@H](C#N)CSc1nnc(-c2ccc(F)cc2)o1 7203297 LUPQSJJAVOBMLG-JTQLQIEISA-N 302.334 3.411 30 40 DGEB CCOC(=O)[C@H](C)Sc1nc2c(C)cccc2cc1C#N 410812 HCOVGZBCYRYVQO-NSHDSACASA-N 300.383 3.459 30 40 DGEB COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2O)c1O 2756230 XKSLSHARIBSTHQ-FRKPEAEDSA-N 322.704 3.419 30 40 DGEB COC(=O)COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1 58364782 KHXWRIHBZPLEJA-BJMVGYQFSA-N 321.332 3.006 30 40 DGEB Cc1cc(/C=N/N2CC(=O)NC2=O)c2c(C)ccc(C(C)C)cc1-2 8217445 HSYMGPVUMOZCCY-AWQFTUOYSA-N 323.396 3.417 30 40 DGEB Cc1ccc(/C(N)=N/OC(=O)c2ccc(C)c(Cl)c2)cc1 4682702 YDEKNIRULIDZAX-UHFFFAOYSA-N 302.761 3.434 30 40 DGEB C[C@@H]1OCC[C@@H]1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101933 GOHHQIOICOEOEH-MCMJNGCASA-N 316.445 3.122 30 40 DGEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(OC)cc2)O1 96056390 HDCBIOYQFFXWCH-GUDVDZBRSA-N 317.429 3.020 30 40 DGEB N#Cc1cc(NCc2ccc(C(N)=O)cc2)ccc1C(F)(F)F 97144331 YYCAZNJQRFPPNE-UHFFFAOYSA-N 319.286 3.288 30 40 DGEB CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)[C@@H](C=O)c1ccccc1 114367553 PUVFTZPTKHFDCC-ROUUACIJSA-N 323.392 3.449 30 40 DGEB COc1ccccc1OCCC(=O)OCc1ccc(C#N)cc1 25052750 FHYAHDNBBVLYOV-UHFFFAOYSA-N 311.337 3.079 30 40 DGEB CC(C)(C)OC(=O)NC1CCN(c2cccc(F)c2C#N)CC1 58407116 HLZXCWKUDSDVNG-UHFFFAOYSA-N 319.380 3.191 30 40 DGEB Cc1csc(S[C@@H](C)C(=O)Nc2ccccc2C#N)n1 3385700 QBUFWOPOBCCZSK-JTQLQIEISA-N 303.412 3.443 30 40 DGEB C#CC[C@H](OC(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1 97374874 OXNDBVYVJIGAFK-SFHVURJKSA-N 319.364 3.198 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N[C@H]1CCCCC[C@H]1CO 79093319 UWIFVLCWLPBMJA-RYUDHWBXSA-N 313.323 3.325 30 40 DGEB COc1cccc(/C=N/c2ccc(C#N)cc2)c1O[C@H](C)C(=O)O 409233507 SPCNYOHUGLKTBG-ZICWZVMQSA-N 324.336 3.169 30 40 DGEB N#Cc1cccc(CN2CC[C@H](c3nc4ccccc4[nH]3)C2)c1 35446636 FKRDZFVQBHCYJN-INIZCTEOSA-N 302.381 3.424 30 40 DGEB biogenic,in-vitro Cc1ccc(Cc2nn(Cc3cccc(F)c3)c(N)c2C#N)cc1 225841903 RZVARVFPGDTSPD-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB Fc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1F 3530003 IWPSAYWTXWFNIA-RGVLZGJSSA-N 319.380 3.006 30 40 DGEB Oc1c(Br)cc(Br)cc1/C=N/C1CC1 6785605 IOVFQGGCRIAERU-WLRTZDKTSA-N 318.996 3.499 30 40 DGEB N#Cc1ccc(N[C@@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 23075029 SONUUTWJYAOJOR-MRXNPFEDSA-N 322.368 3.153 30 40 DGEB N#Cc1c(SCc2ccccc2)sc2c(O)cc(=O)[nH]c12 4945394 RUTJXLBHEFLMNK-UHFFFAOYSA-N 314.391 3.459 30 40 DGEB CCOc1c(Br)cc(Br)cc1C#N 57332004 QQQZGIGAPSFVKI-UHFFFAOYSA-N 304.969 3.482 30 40 DGEB Cc1ccc(C(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)cc1 14137792 RHLNIDUGPUXAFF-LJQANCHMSA-N 319.408 3.018 30 40 DGEB CC[C@H](CNc1ncnc2c1cnn2CCC#N)c1ccccc1 97199667 PUYDYOQJXZXJEL-CQSZACIVSA-N 320.400 3.346 30 40 DGEB CCCCCCCCCCS(=O)(=O)CCSC(=N)N 97966190 IUEVCQRWROZQCJ-UHFFFAOYSA-N 308.513 3.169 30 40 DGEB Clc1ccc2[nH]c(N/N=C\c3ccc4c(c3)OCO4)nc2c1 33399320 LDMHLYBIISWVES-IDUWFGFVSA-N 314.732 3.391 30 40 DGEB CC(C)(C)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 46933516 SEKHOEHXCMWWTE-UHFFFAOYSA-N 300.280 3.484 30 40 DGEB O=C[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242548008 KYQFFJVSFRZRSP-OAGGEKHMSA-N 320.797 3.095 30 40 DGEB CC(=O)Nc1ccc(C(=O)OCc2ccc(C#N)cc2F)cc1 11148412 RLUCWFDNZLNWNS-UHFFFAOYSA-N 312.300 3.013 30 40 DGEB CC1=NOC(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 12462456 CXHCEGSDFIVMNA-ZSOIEALJSA-N 312.281 3.479 30 40 DGEB C=CC/N=C(/N)SCCCCCCS/C(N)=N/CC=C 17290094 KJZOUEKNFQFDAZ-UHFFFAOYSA-N 314.524 3.015 30 40 DGEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccnc2)c1O 5331408 YLJGQDBEBKPOBQ-GIDUJCDVSA-N 322.118 3.209 30 40 DGEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1cccs1 5559690 QNGHNEFHBIWTEJ-ZFUTULMCSA-N 317.366 3.489 30 40 DGEB O=C(/C=C\c1ccc(O)cc1)CC(=O)/C=C\c1ccc(O)cc1 31430473 PREBVFJICNPEKM-CBIKUMSCSA-N 308.333 3.353 30 40 DGEB CC[C@H](C)NC(=O)CSc1nc2c(C)cccc2cc1C#N 410788 HMXATRLHPJAEKT-LBPRGKRZSA-N 313.426 3.422 30 40 DGEB CCOc1ccc2c(c1)C(=O)/C(=C\NCc1ccncc1)S2 101390281 SIRQGHGFJXUSLL-LFIBNONCSA-N 312.394 3.400 30 40 DGEB Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(=O)O)c12 12396267 FSMMTPGRFYIQTO-UHFFFAOYSA-N 306.325 3.019 30 40 DGEB C#CCNC(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 10468004 GRHZRMGUCKSQST-HNNXBMFYSA-N 323.421 3.294 30 40 DGEB C=CCNC(=O)[C@H](C)SCc1csc(-c2ccco2)n1 45024316 MQUQNRUAPHSTCY-JTQLQIEISA-N 308.428 3.327 30 40 DGEB CCCCN(C[C@@H](O)COc1ccc(C#N)cc1)[C@H](C)CC 3456649 DFLIOLBUTSRIFA-NVXWUHKLSA-N 304.434 3.199 30 40 DGEB Cc1ccc2nc(SCC(=O)Nc3cccc(C#N)c3)[nH]c2c1 6908895 FKHWBJBSQYMPPJ-UHFFFAOYSA-N 322.393 3.474 30 40 DGEB CN(CCCC#N)CC(=O)Nc1c(Cl)cccc1Cl 9048245 VULACQCYCSPSGN-UHFFFAOYSA-N 300.189 3.167 30 40 DGEB CCCCc1noc([C@H](C)Oc2ccc(C#N)cc2OC)n1 71797376 XBFSDCOBHYPJOV-NSHDSACASA-N 301.346 3.432 30 40 DGEB C#CCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931706 PFVAUSXPPXGYAT-LTGZKZEYSA-N 320.392 3.286 30 40 DGEB CN(C)/N=C/C=C1/CCC/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 89310338 LXQKZVUIAHCJBU-FSCOBOAMSA-N 313.357 3.205 30 40 DGEB CCOc1ccc(/N=C\c2ccc(OCC(=O)OC)cc2)cc1 408998882 JGDQUXPZBHMCCN-UNOMPAQXSA-N 313.353 3.388 30 40 DGEB O=C(COc1ccc(/C=N\O)cc1)Nc1ccccc1Cl 409268824 BADWTJPYUPHFFE-MFOYZWKCSA-N 304.733 3.166 30 40 DGEB COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225877525 PHQZYMVTRHHSGD-LLVKDONJSA-N 319.792 3.057 30 40 DGEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1cccs1)C2 96056881 ITEMVUHEZLHWGI-IRXDYDNUSA-N 307.459 3.322 30 40 DGEB COc1ccc2ccccc2c1/C=N/N1C(=O)CSC1=S 3277014 GGCQAYPCDSNIBC-LZYBPNLTSA-N 316.407 3.043 30 40 DGEB CC(C)=CC(=O)CC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 5500519 IMNDSGZTCQEOTJ-UHFFFAOYSA-N 314.168 3.426 30 40 DGEB CCOC(=O)c1ccc(N/N=C/c2ccccc2)c([N+](=O)[O-])c1 5953236 XUMRGFQNCUNDLP-GZTJUZNOSA-N 313.313 3.218 30 40 DGEB N#CCSc1ccccc1NC(=O)CNc1cccc(F)c1 13001160 CXBSBPYKPAFSNR-UHFFFAOYSA-N 315.373 3.492 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)cc1 17610803 VCXCNOFLXXFITD-YYXRTCSZSA-N 301.390 3.278 30 40 DGEB Cc1cccc2c1C/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13407479 GOSDXISNGAEMKJ-SAPNQHFASA-N 312.285 3.184 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCC[C@H]1[C@@H](c1ccccc1)C2=O 4689371 SVZNCMYWUAHIEA-WMLDXEAASA-N 309.409 3.461 30 40 DGEB C=CCn1c(Cc2nc3cc(Cl)ccc3[nH]2)n[nH]c1=S 6498674 DGIYKLTZTCMAQI-UHFFFAOYSA-N 305.794 3.247 30 40 DGEB CCn1c(=O)c(C(=O)/C=C/c2ccco2)c(O)c2ccccc21 100192706 LKPLKAKZIPEOMW-MDZDMXLPSA-N 309.321 3.216 30 40 DGEB C/C(=N\c1ccc(O)c(C)c1)c1c(O)c2ccccc2n(C)c1=O 100362603 PBYUEHXXXQOILQ-UDWIEESQSA-N 322.364 3.399 30 40 DGEB Cc1ccc(C2=NOC(=O)/C2=C\c2ccc3c(c2)OCO3)cc1C 101662792 GTHIKWPDZKULJR-NVNXTCNLSA-N 321.332 3.377 30 40 DGEB biogenic,in-vitro N#CCCNC(=O)CSCc1c(Cl)cccc1Cl 58277704 LCNGNGQWAYEVLN-UHFFFAOYSA-N 303.214 3.256 30 40 DGEB C[C@@H](C#N)CN(C)c1nc(-c2ccncc2)nc2ccccc12 48332739 QJVSOPCKDLVPKN-ZDUSSCGKSA-N 303.369 3.288 30 40 DGEB N#Cc1ccc(CNCc2ccc(N3CCCCC3)nc2)cc1 48714519 XSFIIBPZGRHHPR-UHFFFAOYSA-N 306.413 3.233 30 40 DGEB CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 5031695 PDQCPVUXQAKGMQ-JTQLQIEISA-N 303.749 3.090 30 40 DGEB COc1ccc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc1 6641687 XUZYUAYDDQVZBU-RUDMXATFSA-N 314.337 3.314 30 40 DGEB CCCNC(=O)[C@@H](C)Nc1cccc(Oc2ccc(C#N)cn2)c1 95417569 FCENPDRCGXJVJZ-CYBMUJFWSA-N 324.384 3.072 30 40 DGEB Cc1cc(CCCC(=O)N[C@@]2(C#N)CCSC2)c(C)s1 89582413 FJWCRZGZRDGARI-OAHLLOKOSA-N 308.472 3.203 30 40 DGEB CC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCCC[C@H]2CO)cc1 78993303 RGWPFMDRGRCRCH-BBRMVZONSA-N 315.417 3.160 30 40 DGEB N#Cc1cnc(NC[C@H](O)c2ccc(-c3ccccc3)cc2)cn1 302376807 HISYRAMJGLGWHK-SFHVURJKSA-N 316.364 3.161 30 40 DGEB COc1ccc(C(=O)O/N=C2/C=C(C(C)C)C(=O)C=C2C)cc1 33797878 UTYSMVUBGQBBMT-MNDPQUGUSA-N 313.353 3.319 30 40 DGEB C#CCOC(=O)c1cc(-c2cccc(N)c2)nc2ccccc12 216942036 KYVQELRVSGOGMH-UHFFFAOYSA-N 302.333 3.274 30 40 DGEB C/N=C(/NCc1csc(C2CC2)n1)N[C@H](C)c1ccc(C)o1 85056360 LNJXVEIRPKBBTN-LLVKDONJSA-N 318.446 3.348 30 40 DGEB N#CCCCNC(=O)c1cc(Cl)cc(F)c1Br 252499593 SBWSQOSTMXIDCE-UHFFFAOYSA-N 319.561 3.275 30 40 DGEB COc1ccc(-c2c(C#N)c(N)nc3c2C[C@H](C)CC3)cc1OC 19497100 MUVJRTBPSUJHRP-LLVKDONJSA-N 323.396 3.344 30 40 DGEB CCOc1ccc(/C=C/C(=O)CC[N+](C)(C)C)cc1OCC 2446855 DTFGZPDTNSFTTK-CSKARUKUSA-N 306.426 3.163 30 40 DGEB Cc1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccccc2OC3)o1 36646260 GCMMMNABKNWMQI-UHFFFAOYSA-N 304.305 3.374 30 40 DGEB COc1ccccc1N[C@@H](C)C(=O)Nc1sccc1C#N 8141507 UUSDQNGVQBTYFD-JTQLQIEISA-N 301.371 3.067 30 40 DGEB C/C(=N/O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 100942315 JWEDEUVVSKCOOW-JAIQZWGSSA-N 306.321 3.260 30 40 DGEB C=CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br 101303936 PHMKTLMFIOMTMH-YRNVUSSQSA-N 322.158 3.330 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12 4289113 LOUPRKONTZGTKE-TUGJPZLJSA-N 324.424 3.173 30 40 DGEB biogenic,in-vitro N#Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 14227450 LWVNXIIHDUFQLW-UHFFFAOYSA-N 319.364 3.047 30 40 DGEB CC(C)C[C@H](C#N)NC(=O)Cc1ccc(Br)cc1 71186231 KJNPOQBEWHJSCX-CYBMUJFWSA-N 309.207 3.046 30 40 DGEB CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1cccnc1)CC2 96861730 DBWYRLVHJHDMPJ-LCYFTJDESA-N 310.353 3.107 30 40 DGEB C=C(C)C(=O)OC12CC3CC(C1)CC(OC(=O)C(=C)C)(C3)C2 36377979 LWZDPKCUTBVCGX-UHFFFAOYSA-N 304.386 3.316 30 40 DGEB N#Cc1cccnc1SCC(=O)Nc1cc(F)ccc1Cl 71326950 QZAUCMGUQKIOSK-UHFFFAOYSA-N 321.764 3.477 30 40 DGEB C=C[C@@](C)(O)Cc1nc(-c2cc(Br)cs2)no1 585133671 QDNNTZQYNHQPII-LLVKDONJSA-N 315.192 3.040 30 40 DGEB N#Cc1cnn2cc(Br)cc(-c3ccc(F)nc3)c12 1857791289 XSMKXVGNAKMLEQ-UHFFFAOYSA-N 317.121 3.170 30 40 DGEB C=CCOc1c(Cl)cc(CNC[C@H]2CCCO2)cc1OC 8470148 KKQDYTPHQRRQEQ-CYBMUJFWSA-N 311.809 3.182 30 40 DGEB O=C1C(Cl)=C(Cl)C(=O)C(NCc2ccccc2)=C1Cl 100349651 UGTNDXZHXHSQIO-UHFFFAOYSA-N 316.571 3.068 30 40 DGEB N#Cc1cccc(NC(=O)[C@H](C#N)c2nc3ccccc3s2)c1 58326708 AJSPXLNDXVTWFY-ZDUSSCGKSA-N 318.361 3.414 30 40 DGEB CN(C)c1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 3190019 JOGCLTLWRVEPKX-AWEZNQCLSA-N 313.397 3.426 30 40 DGEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(Cl)nn1 3239293 DKTJMEJPZMCDDE-GTXXEFQVSA-N 303.709 3.149 30 40 DGEB Cc1ccccc1/C(O)=N\c1c(-c2ccccc2)n(C)n(C)c1=O 16745738 PLKLRAHGVNSTEZ-UHFFFAOYSA-N 321.380 3.336 30 40 DGEB CN(Cc1cccc(Cl)c1)C(=O)COc1ccc(C#N)cc1 3446088 SOPPLZCKAWJDOE-UHFFFAOYSA-N 314.772 3.249 30 40 DGEB CCOc1ccc(/N=N/c2c(C)c(C#N)c(=O)n(C)c2O)cc1 6758805 TYFKPOMGAZKQBL-VHEBQXMUSA-N 312.329 3.085 30 40 DGEB CN/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1 66323356 KSIVONIKNQUNKR-UFFVCSGVSA-N 322.334 3.387 30 40 DGEB COc1cccc(/N=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)c1 408742006 UFSDOKFWCKOGBK-MIQLPHMESA-N 307.353 3.436 30 40 DGEB Cc1cc2cc(C#N)c(NCCNC(=O)C3CCC3)nc2cc1C 35315816 NYRDLEIATPSYTP-UHFFFAOYSA-N 322.412 3.052 30 40 DGEB CCCCn1nc(OCc2ccccc2Cl)c(C#N)c1N 225832244 PSFHXMYRNDWMGD-UHFFFAOYSA-N 304.781 3.369 30 40 DGEB C=CCNC(=S)Nc1ccc(N2C[C@@H](C)C[C@H](C)C2)nc1 223919979 GVMVSWLJWAPZJX-STQMWFEESA-N 304.463 3.036 30 40 DGEB C[C@H]1CC(C)(C)C[C@@H]1NC1CCN(c2ccc(C#N)cn2)CC1 252483477 FCFBLBROTPVUBS-YOEHRIQHSA-N 312.461 3.336 30 40 DGEB N#C[C@@H](N[C@@H](CO)c1ccccc1)C12CC3CC(CC(C3)C1)C2 38329498 BRLUMYAYSUWXEL-HESWJOIASA-N 310.441 3.418 30 40 DGEB CC(C)(C)[C@H](NCC(=O)NC1(C#N)CCCC1)c1cccs1 54417307 HTRAUTKUERGNGZ-OAHLLOKOSA-N 319.474 3.377 30 40 DGEB N#Cc1c(F)cccc1NCc1cccc(N2CCOC2=O)c1 58418917 SFLVUPOHCDOZTB-UHFFFAOYSA-N 311.316 3.266 30 40 DGEB Cc1ccccc1/C=N/Nc1nn2cnnc2c2ccccc12 17179711 YZENUJQAPWMEDE-VCHYOVAHSA-N 302.341 3.032 30 40 DGEB N#Cc1ccsc1N1CC[C@@H](SCc2ccco2)C1=O 89797881 DMLTWXQCAXJHGX-GFCCVEGCSA-N 304.396 3.251 30 40 DGEB C=CCC[C@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 95459866 RBXWSOMQIXSWBT-HNNXBMFYSA-N 320.864 3.381 30 40 DGEB CCn1nc(C)c(/C=C/C(=O)c2cccc(NC(C)=O)c2)c1C 60370839 OVMPNDRTHCFSJP-MDZDMXLPSA-N 311.385 3.374 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 76758578 WSLVBTZQLFGVCY-UWVGGRQHSA-N 308.186 3.013 30 40 DGEB Cc1ccc(C)c2c1/C(=N/O)C(=O)N2CCCOc1ccccc1 46085174 QHWYZEHBNSBSRY-JZJYNLBNSA-N 324.380 3.297 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N1CCCC[C@H]1c1cc[nH]n1 288894877 HWJFYJLOTWXTIU-LBPRGKRZSA-N 321.306 3.427 30 40 DGEB CCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O 138683 UAZDHYKICQEXLE-GZTJUZNOSA-N 315.398 3.111 30 40 DGEB COc1ccc(C(=O)O/N=C2\C=C(C(C)C)C(=O)C=C2C)cc1 5247880 UTYSMVUBGQBBMT-KNTRCKAVSA-N 313.353 3.319 30 40 DGEB CCc1nc2ccccc2n1CC(=O)Nc1ccc(C#N)cc1 15597603 PTVKHUOXZZFDQB-UHFFFAOYSA-N 304.353 3.109 30 40 DGEB COc1ccccc1CN/N=C/c1cc(Cl)c(O)c(OC)c1 20761421 YFAOGJIKXWEJOZ-GIJQJNRQSA-N 320.776 3.187 30 40 DGEB Cc1ccc(CN(C)CC(=O)N(C)C2(C#N)CCCCC2)cc1 8533188 WWDDQNULYWQOFA-UHFFFAOYSA-N 313.445 3.112 30 40 DGEB C[C@@H]1CCC[C@H](NC(=O)c2ccc(NC(=O)CC#N)cc2)[C@@H]1C 12975440 XYHDKIQLNGXSAM-IOASZLSFSA-N 313.401 3.093 30 40 DGEB COc1ccc(C)cc1N[C@@H](C)C(=O)Nc1ccccc1C#N 7043087 RGHPBHXFXAYABF-ZDUSSCGKSA-N 309.369 3.314 30 40 DGEB C=C(C)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O 9478504 YAELQWPCHAACON-CQSZACIVSA-N 313.184 3.337 30 40 DGEB C#CCOc1cccc(NC(=O)Nc2c(C)nn(CC)c2C)c1 78937280 UIUAXSRBHSWDIW-UHFFFAOYSA-N 312.373 3.176 30 40 DGEB C/C(=N/N1CCOCC1)c1cccc(OCc2ccccc2)c1 83812974 DUZNTJRYTPIBMR-SILNSSARSA-N 310.397 3.322 30 40 DGEB CCCCCCCn1c(=N)n(CC(=O)OCC)c2ccccc21 102481095 KCXWJCILEMCIIL-UHFFFAOYSA-N 317.433 3.456 30 40 DGEB COc1ccc(CC(=O)Nc2sc(C)c(C)c2C#N)cc1 2745442 GNGFYOHXIZQQRA-UHFFFAOYSA-N 300.383 3.426 30 40 DGEB CCc1ccc(NC(=O)[C@H](C#N)C(=O)Cc2ccccc2C)cc1 103504563 GQWGUWFYWPXKLS-GOSISDBHSA-N 320.392 3.448 30 40 DGEB Cc1cnc2c(S(=O)(=O)Nc3cccc(C#N)c3)cccc2c1 12526181 ZEJPUWKSWOWAFV-UHFFFAOYSA-N 323.377 3.216 30 40 DGEB CN(Cc1ccc(Cl)s1)C(=O)COc1ccc(C#N)cc1 7979466 QWMLPAPOLNYNAR-UHFFFAOYSA-N 320.801 3.311 30 40 DGEB Cc1c(C(=O)N(CCC#N)C(C)C)cnn1-c1ccc(F)cc1 65625682 DWAIWQFMOQTAJF-UHFFFAOYSA-N 314.364 3.084 30 40 DGEB CC1=C(C)C[C@H](C(=O)Nc2sccc2C#N)[C@@H](C(=O)O)C1 17031055 POGWQBTURVPANA-RYUDHWBXSA-N 304.371 3.005 30 40 DGEB C=CCNc1nc(Nc2cc(C)ccc2C)c2cnn(C)c2n1 27666416 CRCBJUQVULNREU-UHFFFAOYSA-N 308.389 3.322 30 40 DGEB Cc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218609989 WBQKXRNESJCULQ-KSZLIROESA-N 314.406 3.058 30 40 DGEB Cc1nsc(C)c1C(O)=Nc1ncn(C2CCCCC2)n1 329057937 TVLSNYKPSFIBRR-UHFFFAOYSA-N 305.407 3.493 30 40 DGEB CCn1nnnc1/N=C(\O)c1sc2ccccc2c1Cl 514957 HFRPTRXBAZVUTK-UHFFFAOYSA-N 307.766 3.197 30 40 DGEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)c(C)nc3c2c1 325932 NGUABSZASQVKJN-RGVLZGJSSA-N 316.364 3.377 30 40 DGEB C#CCn1/c(=N/C(=O)c2ccccc2OC)sc2ccccc21 100875201 WDHJTEJYRXJEGK-HNENSFHCSA-N 322.389 3.086 30 40 DGEB CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100043452 NQPVZXRGQCXFLN-UHFFFAOYSA-N 304.108 3.003 30 40 DGEB CCOc1ccc(C[C@H](C#N)C(=O)Nc2ccc(C)cn2)cc1 419818 QBUHVLICEPXMNB-OAHLLOKOSA-N 309.369 3.110 30 40 DGEB CCN(CC)C(=S)S[C@@H](C)C(=O)Nc1ccccc1C#N 7704494 ZQUHDEWBAFYMMZ-NSHDSACASA-N 321.471 3.245 30 40 DGEB CC(=O)c1ccccc1NC(=O)CO/N=C/c1ccccc1F 3447914 WDTHHBCXNCOZCV-VXLYETTFSA-N 314.316 3.018 30 40 DGEB O=S(=O)(/N=C(\O)CC[C@H]1CCCO1)c1ccc(Cl)s1 48461399 NLCSQJBJJLEDIF-MRVPVSSYSA-N 323.823 3.006 30 40 DGEB O=S(=O)(c1ccccc1)[C@@H](/C=N\O)/C=C/c1ccccc1 5278487 RSFXRQKFVUEUFL-LYDOOLDCSA-N 301.367 3.002 30 40 DGEB COc1ccc(C)cc1N[C@H](C)C(=O)Nc1cccc(C#N)c1 7043064 UWSLXESVRBSACP-CYBMUJFWSA-N 309.369 3.314 30 40 DGEB C#CCOC[C@@H]1CCCN(C(=O)c2ccccc2SCC)C1 49031699 IRBZTWPCRWOZRK-OAHLLOKOSA-N 317.454 3.301 30 40 DGEB Cc1noc(C2CCN(c3c(C#N)cnc4ccccc34)CC2)n1 91455379 PZMVGUDWKAFCQS-UHFFFAOYSA-N 319.368 3.182 30 40 DGEB C[C@@H](C[C@H](O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1C#N 96483630 WHEXPIXKMHVEAL-HZMBPMFUSA-N 317.370 3.452 30 40 DGEB Cc1nn(CCC#N)c2nc3cc([N+](=O)[O-])ccc3c(Cl)c12 255188949 MTKIPOBMLVFBEA-UHFFFAOYSA-N 315.720 3.368 30 40 DGEB C#CCC1(C(=O)Nc2ccc(N3CCCC3)cc2)CCOCC1 585088743 VWJXOQNSBATPHB-UHFFFAOYSA-N 312.413 3.045 30 40 DGEB C=CCN1C(=O)/C(=C/c2ccc(C)c(OC)c2)SC1=S 255715753 SBTMCNZMXPFYSH-LCYFTJDESA-N 305.424 3.391 30 40 DGEB Cc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164896 NAKCCKCKXMRSNG-PIGZYNQJSA-N 308.385 3.163 30 40 DGEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cccs1 5573435 QNGHNEFHBIWTEJ-PTDOCPKTSA-N 317.366 3.489 30 40 DGEB CC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2 23153764 FFBNEQHODSFPFD-UHFFFAOYSA-N 311.410 3.136 30 40 DGEB CN1CCN(c2nc(C3CCCCC3)c3c(c2C#N)CCC3)CC1 31809011 DPAXISOFCPUPQH-UHFFFAOYSA-N 324.472 3.241 30 40 DGEB COc1ccccc1[C@@H](C#N)NC(=O)CSc1ccccc1 68357700 PWQDACXGJLOWDY-OAHLLOKOSA-N 312.394 3.168 30 40 DGEB C=CCN1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)SC1=S 13476731 CXFCEDDLZKIFEB-UKTHLTGXSA-N 318.423 3.032 30 40 DGEB O=C1Nc2c(cccc2C(F)(F)F)/C1=N\Nc1ccccc1 17644101 FERXELVHFVFDNN-UHFFFAOYSA-N 305.259 3.474 30 40 DGEB C#CCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2)c1C#N 19830927 IUFNJHBFPPZNIE-UHFFFAOYSA-N 324.796 3.453 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CNc1cccc(Cl)c1Cl 40007978 IDKAKGXGCOBSDF-CQSZACIVSA-N 314.216 3.460 30 40 DGEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(F)cc1 6541115 ANABGORKDKDLNH-UHFFFAOYSA-N 314.316 3.114 30 40 DGEB O[C@](C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1 355780 CTPWWYHGDGXRIC-OAQYLSRUSA-N 320.436 3.197 30 40 DGEB Cn1cc(C(=O)N(CC#N)Cc2ccccc2)c2ccccc21 54347408 QKBQNEVUMIKDIO-UHFFFAOYSA-N 303.365 3.344 30 40 DGEB CC/N=C1/S/C(=C/c2ccc(OC)c(OC)c2)C(=O)N1CC 27530316 OVOZWPPCFRSIBR-ZSSTZYNTSA-N 320.414 3.016 30 40 DGEB COc1cc(/C=C/C(=O)c2cnn(C(C)C)c2)cc(OC)c1 58304758 PDPOOBJRQHGXFG-AATRIKPKSA-N 300.358 3.377 30 40 DGEB COc1ccccc1-c1coc2cc(OCC#N)ccc2c1=O 2237021 MYJZTTIERDRQRQ-UHFFFAOYSA-N 307.305 3.371 30 40 DGEB biogenic Cc1nc2cc(NC(=O)COc3ccc(C#N)cc3)ccc2o1 12741348 HYCOXQAPINSURC-UHFFFAOYSA-N 307.309 3.025 30 40 DGEB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)NC1(C#N)CCC1 69451481 JVXZOYLETCFHHP-JTQLQIEISA-N 312.291 3.035 30 40 DGEB C[C@](C#N)(NC(=O)COc1cccc(Cl)c1Cl)C1CC1 5747164 RYSSGTXHYYKNGD-CQSZACIVSA-N 313.184 3.181 30 40 DGEB C/C(=N\Nc1ccccc1C(=O)O)c1ccc2c(c1)CCC(=O)N2 96035557 VUVBGSNJHSGVMH-RGVLZGJSSA-N 323.352 3.106 30 40 DGEB C=CCO[C@H](C)C(=O)N1CCC[C@@H](c2nc(CC)cs2)C1 72282270 HRPZOLRAXTWXSS-CHWSQXEVSA-N 308.447 3.003 30 40 DGEB C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)NCC#Cc1ccccc1 95436837 NCEQHBQQJHSENL-INIZCTEOSA-N 322.408 3.016 30 40 DGEB COc1cc(-c2ccnc(Cl)c2C#N)cc(OC)c1OC 49914287 SPISWPNIESLHEY-UHFFFAOYSA-N 304.733 3.299 30 40 DGEB C[C@H](/C(O)=N/c1ncn[nH]1)c1ccc(C[C@H]2CCCC2=O)cc1 95475008 YGLCOMCGODRKJI-SMDDNHRTSA-N 312.373 3.108 30 40 DGEB O=C1CCC/C1=C\Nc1ccc(I)cc1 100419152 CYANIEXSZPYEDH-CMDGGOBGSA-N 313.138 3.340 30 40 DGEB CC(C)c1cc(C(=O)N(C)C2(C#N)CCC2)nn1C(C)(C)C 66321750 JQWQFZIWRCDCAA-UHFFFAOYSA-N 302.422 3.280 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc2ncccc2c1 100642465 FFNCISKEQZFEPB-PTNGSMBKSA-N 316.316 3.333 30 40 DGEB C[C@H]1CN(c2oc(-c3ccccc3Cl)nc2C#N)C[C@H](C)O1 552658 OSOOGEBEFMAUFB-QWRGUYRKSA-N 317.776 3.480 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccoc1C 5361073 PSSPIOPQDUZZOU-RIYZIHGNSA-N 304.262 3.241 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)c(C)c1 5617729 QFKJRFBLTRKOHT-OBGWFSINSA-N 316.426 3.314 30 40 DGEB N#Cc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1 7122401 KIBQLSQNYQGCOG-UHFFFAOYSA-N 311.322 3.027 30 40 DGEB N#Cc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1 12541123 HDVRTTNPMWSRJY-UHFFFAOYSA-N 308.366 3.165 30 40 DGEB O/N=C1\CCC=CCC[C@H]1N1CCN(Cc2ccccc2)CC1 23468968 DYVQGZRGSKMNHV-ABHNZLJDSA-N 313.445 3.133 30 40 DGEB N#Cc1c(F)cccc1N1CCN(Cc2ccsc2)CC1 29845028 JMUAMOASHHDXLW-UHFFFAOYSA-N 301.390 3.081 30 40 DGEB C#CCN(CC(=O)N[C@@H]1CCCC[C@@H]1C)[C@@H]1CCc2ccccc21 36394470 QSDIHVSSEMHBBK-PWIZWCRZSA-N 324.468 3.304 30 40 DGEB COc1cc([C@H](C#N)N2CCO[C@H](c3ccccc3)C2)ccc1O 41194255 NWRMCWHNEUXWDZ-LPHOPBHVSA-N 324.380 3.039 30 40 DGEB C=C(Br)CNC(=O)Nc1cc(F)c(OC)c(F)c1 49300805 CLKDIOQDUZCTOK-UHFFFAOYSA-N 321.121 3.004 30 40 DGEB CCC(=O)Nc1ccc(Nc2nnc(C)c(C)c2C#N)cc1C 52315651 SHCMXQHOMUOVLS-UHFFFAOYSA-N 309.373 3.366 30 40 DGEB Cc1nnc(NCC2(c3ccccc3)CCOCC2)c(C#N)c1C 71844451 RZCFQDIHVRHPOI-UHFFFAOYSA-N 322.412 3.125 30 40 DGEB N#Cc1cccc(NC(=O)N2C[C@@H](O)C[C@@H]2C2CCCCC2)c1 71908647 JJMSOPQCPRUXGO-DLBZAZTESA-N 313.401 3.106 30 40 DGEB N#C[C@H](NC(=O)CCCc1ccccn1)c1ccc(Cl)cc1 75138204 WABVCKLOIMNWPS-INIZCTEOSA-N 313.788 3.439 30 40 DGEB Cc1nc(CN(C)C(=O)Nc2cccc(C)c2C#N)cs1 78938057 KEOOARZKLLRXOW-UHFFFAOYSA-N 300.387 3.296 30 40 DGEB O=C(OCC(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F 169795644 IGDODZJHKUESDP-GSVOUGTGSA-N 308.096 3.238 30 40 DGEB CC(=O)c1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 572077 MJNJSLRQMRIVGD-UHFFFAOYSA-N 307.265 3.333 30 40 DGEB Cn1cnc(-c2ccc(F)cc2)c1NC(=O)c1cccc(C#N)c1 69487913 ZOYISFZKQSIOMS-UHFFFAOYSA-N 320.327 3.350 30 40 DGEB CCOc1ccc([C@H](C)NC(=O)c2cccc(C#N)c2)cc1OC 32830876 UTWZZTRHIANFJX-ZDUSSCGKSA-N 324.380 3.457 30 40 DGEB CCO/N=C(\CC)C1C(=O)CC(C[C@H](C)SCC)CC1=O 104424041 SSDKQGXWDDPXAE-YLTGAJFKSA-N 313.463 3.485 30 40 DGEB N#CCN(Cc1ccccc1)C(=O)c1ccc(Br)o1 44350141 FPMAEDWHAOPCLC-UHFFFAOYSA-N 319.158 3.208 30 40 DGEB Cn1c(C(=O)N(CCC#N)Cc2ccco2)cc2ccccc21 58203061 DGSYPHNKYIWDIB-UHFFFAOYSA-N 307.353 3.327 30 40 DGEB Cc1ccsc1[C@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 20638127 KZWGGXSIEGFBCX-ZWNOBZJWSA-N 308.366 3.088 30 40 DGEB Cc1nn(-c2ccc(N/N=C/c3ccc(F)cc3)nn2)c(C)c1C 4550550 KUNALOJQJZXRRN-VXLYETTFSA-N 324.363 3.173 30 40 DGEB Cc1nc(Cc2ccccc2)sc1C(=O)N[C@@H](C#N)C1CC1 69841837 ZNEMRRFSFYMJHV-AWEZNQCLSA-N 311.410 3.074 30 40 DGEB Cc1cc2ccccc2n1C/C(O)=N/S(=O)(=O)C1CCCC1 86054349 OZSKCWZRWCKNLE-UHFFFAOYSA-N 320.414 3.179 30 40 DGEB C=C(C)CN(CC)C(=O)NCc1ccc(Br)o1 187424156 SEAAYWPJGDLMHU-UHFFFAOYSA-N 301.184 3.150 30 40 DGEB COc1cccc(SC/C(O)=N/c2nc(C(C)C)nn2C)c1 79049609 PXMZJWQMOTTZNN-UHFFFAOYSA-N 320.418 3.327 30 40 DGEB C[C@H](C[C@@H](O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1C#N 96483634 WHEXPIXKMHVEAL-QMTHXVAHSA-N 317.370 3.452 30 40 DGEB Cc1noc(C)c1CN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CC1 96503213 FVVHRINUPZJOLY-UHFFFAOYSA-N 312.329 3.240 30 40 DGEB CCCOc1c(Br)cc(/C=N/O)cc1OCC 11885198 UJEDAYBARZUMMO-RIYZIHGNSA-N 302.168 3.445 30 40 DGEB C/C(=N\Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1 12846561 WTDXYAPFGLRKHA-XNTDXEJSSA-N 301.258 3.306 30 40 DGEB C(=N/c1nc2ccccc2nc1N1CCCC1)\N1CCCCC1 16778286 CWKSRUYKHRCHTD-XMHGGMMESA-N 309.417 3.376 30 40 DGEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc([N+](=O)[O-])c1O 6958998 WUHIGCCCTDEZPQ-LICLKQGHSA-N 316.313 3.458 30 40 DGEB N#CC1(C#N)C[C@H]2CS[C@@](c3ccccc3)(S2)C1(C#N)C#N 102037160 UTLHXGYDIWGALW-BBRMVZONSA-N 322.418 3.159 30 40 DGEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)[C@@H](C)Cc1ccccc1F 102740658 YUZHHSIXHGEMSV-GXTWGEPZSA-N 313.328 3.498 30 40 DGEB CO/N=C(/C(=O)N1CCC(c2ccccc2)CC1)c1ccco1 76059486 UFSJBZNKGNTENY-HTXNQAPBSA-N 312.369 3.036 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2cccc(Br)c2)nc1 408750862 SQCHOWXCDANQKZ-CHHVJCJISA-N 321.134 3.198 30 40 DGEB Cc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)cc1 16291528 FVMXLYDQRVGPSF-PXNMLYILSA-N 310.305 3.075 30 40 DGEB CN1CCN(/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)CC1 5294513 DJXMUWQBTLLIDA-RCCKNPSSSA-N 318.424 3.416 30 40 DGEB C=CCNc1nnc(SCc2cn3cccc(C)c3n2)s1 5754073 POMLGKOUXAMGHH-UHFFFAOYSA-N 317.443 3.384 30 40 DGEB C=CCN(CCc1ccccc1)C(=O)c1cnc2nc(C)[nH]c2c1 97108843 GJXRNPBYBYQIBH-UHFFFAOYSA-N 320.396 3.137 30 40 DGEB C=C(C)C[C@@H](C)C(=O)Nc1cc2sc(=O)n(C)c2cc1C 585127157 RJUJVDWQHGTKSG-LLVKDONJSA-N 304.415 3.449 30 40 DGEB CCOC(=O)/C(=N\Nc1cccc(C)c1)c1cn2ccccc2n1 5003918 HXEAFRUNPWOACX-FXBPSFAMSA-N 322.368 3.022 30 40 DGEB Cc1cc(N/N=C\c2ccccn2)c2cc3c(cc2n1)OCO3 5392931 VSINJUDPTNWJLU-OCKHKDLRSA-N 306.325 3.113 30 40 DGEB Cc1csc(S[C@H](C)C(=O)Nc2ccccc2C#N)n1 3385703 QBUFWOPOBCCZSK-SNVBAGLBSA-N 303.412 3.443 30 40 DGEB N#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc1 37132997 JJXDOEQDHAQOEU-HNNXBMFYSA-N 307.353 3.066 30 40 DGEB Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C#N)CC(C)C)cc2)n1 69415010 PNOFMIUVLPBIDG-MRXNPFEDSA-N 310.401 3.157 30 40 DGEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118917358 UBIBSXMTVJAYTQ-MRGDDNICSA-N 318.457 3.240 30 40 DGEB C=C(Cl)CN(C(=O)c1cnn(C)c1)[C@@H]1CCc2ccccc21 69742072 BJVGYPSVCFWXCM-MRXNPFEDSA-N 315.804 3.302 30 40 DGEB Cn1cccc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 4680999 VSQHFIAYYFYZCY-OQLLNIDSSA-N 323.377 3.133 30 40 DGEB CN1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1 19889376 PGZJGEYCZICMSG-UHFFFAOYSA-N 320.421 3.405 30 40 DGEB N#Cc1ccc(C[S@@](=O)c2ccc3c(c2)OCCCO3)cc1 78987508 IEDFFLYOBBEFEC-QFIPXVFZSA-N 313.378 3.027 30 40 DGEB C[C@H]1OCC[C@H]1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101928 GOHHQIOICOEOEH-VWSOIFEKSA-N 316.445 3.122 30 40 DGEB CCOC(=O)c1c(/C=N/OCc2ccccc2)cccc1OC 35973513 WGTXFHJMJDWACE-XDHOZWIPSA-N 313.353 3.423 30 40 DGEB C=C(C)CN(C)C(=O)NC[C@@H]1C[C@H](C)N(Cc2ccccc2)C1 96497038 CCYGJWAUVXVKBF-WMZOPIPTSA-N 315.461 3.115 30 40 DGEB C#CCOc1cc(F)ccc1NCc1ccc([S@](C)=O)cc1 85329320 PNSWCMMFCRNTHP-JOCHJYFZSA-N 317.385 3.187 30 40 DGEB Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C#N)c1C 2748820 TWHNUWXFSRUUQG-WDEREUQCSA-N 306.387 3.066 30 40 DGEB C#Cc1cccc(NCC(=O)Nc2ccccc2SCC#N)c1 12522666 NOAXBXKRLVKAID-UHFFFAOYSA-N 321.405 3.334 30 40 DGEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C[C@@H]12 12886045 VMSHHLDIVCLEKR-DIKXUDHVSA-N 303.446 3.396 30 40 DGEB biogenic C=CCNC(=O)c1cn[nH]c1-c1ccc(OCC)c(Cl)c1 72329307 UBNKRBWBIXLCMZ-UHFFFAOYSA-N 305.765 3.045 30 40 DGEB N#Cc1cc(C(=O)Nc2ccnc(Sc3ccccn3)c2)c[nH]1 97233599 JDFGRWQMWLHSBX-UHFFFAOYSA-N 321.365 3.080 30 40 DGEB COc1cc(NCc2cccc(C#N)c2F)cc(OC)c1OC 95460362 SBILZZUNFOAACQ-UHFFFAOYSA-N 316.332 3.335 30 40 DGEB C=CCN(C)C(=O)N[C@H](C)c1ccc(-n2cc(C)cn2)c(F)c1 195570674 PURLTRPCXVVJSG-CYBMUJFWSA-N 316.380 3.208 30 40 DGEB C[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)[C@H](O)c1ccc(F)cc1 195575326 OHZQRKYUYZAWRA-QFYYESIMSA-N 315.304 3.140 30 40 DGEB C=CCc1cc(CNC(=O)c2occc2C)cc(OC)c1OC 50526992 LKMNAHIRSAATBW-UHFFFAOYSA-N 315.369 3.264 30 40 DGEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccccc1 325921 DYSLWMWFWFYELH-YBFXNURJSA-N 302.337 3.068 30 40 DGEB CCc1ccc(C(=O)/C=C\N[C@@H](Cc2ccccc2)C(=O)O)cc1 16161437 MZFFSYONLLYBMM-SQVRQVGWSA-N 323.392 3.231 30 40 DGEB CSc1nccc(N2CCC(C#N)(c3ccccc3)CC2)n1 1888906407 KLCFIQWBBWIFEY-UHFFFAOYSA-N 310.426 3.260 30 40 DGEB CC(=O)[C@@H]1[C@@H](C(C)C)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 971493 HKIHEEQDLLDBIF-RCCFBDPRSA-N 305.381 3.165 30 40 DGEB CCOc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1OC 3382959 ZXHFKAIIAZJINW-UHFFFAOYSA-N 311.337 3.323 30 40 DGEB CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(O)cc1 4826658 TULYGCPWHJOEDR-NWRYFCBHSA-N 324.471 3.170 30 40 DGEB CC(C)n1cc2c(n1)[C@@H](NC(=O)C1(C#N)CCCC1)CCC2 96002847 NCZHVTGFVXNNTM-AWEZNQCLSA-N 300.406 3.042 30 40 DGEB COc1ccc(C(=O)N[C@@H](C#N)c2ccccc2C)c(OC)c1 79352576 MYWFCSNBSFBHPM-INIZCTEOSA-N 310.353 3.007 30 40 DGEB N#C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 225661490 HUQBTTGQIROQLR-OWCLPIDISA-N 317.797 3.419 30 40 DGEB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@H]2C#N)cc1 252516517 TULJCPXNXQPGJJ-RCCFBDPRSA-N 311.406 3.383 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(F)c1 6828980 IMPJBEUSFUDZFA-OAHLLOKOSA-N 312.348 3.075 30 40 DGEB CC(=O)c1cc(CCC(=O)OCc2ccc(C#N)cc2)oc1C 29742681 AYGBNLMMJQUVHB-UHFFFAOYSA-N 311.337 3.338 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)c1cccc(OC(F)F)c1 60625891 YHWHJLQDJANJFG-UHFFFAOYSA-N 320.295 3.437 30 40 DGEB COc1cc(C[C@@H](C#N)C(=O)Nc2cccc(C)c2)ccc1O 4550477 NTDLBSZPRPLRHC-AWEZNQCLSA-N 310.353 3.030 30 40 DGEB Cc1nsc(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4656175 JOEQWTHIMRDGRK-MLPAPPSSSA-N 321.318 3.022 30 40 DGEB COc1cc(/C=N/Nc2ccc(F)cc2)cc(OC)c1OC 4933281 UFFWOEJWNTYDMI-VCHYOVAHSA-N 304.321 3.298 30 40 DGEB N#CCc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1 7775950 FTSWBFVIDBRZCS-UHFFFAOYSA-N 302.337 3.395 30 40 DGEB C=CCCO[C@@H](C)C(=O)N1CCC[C@H](c2nc(CC)cs2)C1 72282173 QWTYABZTYOQNHE-KBPBESRZSA-N 322.474 3.393 30 40 DGEB Cc1cc(C)c(C#N)c(NCCN2CCc3ccccc3C2)n1 97150698 ZMZNDEMNYLZFGN-UHFFFAOYSA-N 306.413 3.040 30 40 DGEB C=CCOC1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1 84638160 ADUFLZRBDQMSDN-IAGOWNOFSA-N 303.377 3.123 30 40 DGEB N#CC1(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)CCCC1 95417144 MBMQZIUPXGTFCO-QGZVFWFLSA-N 308.381 3.073 30 40 DGEB CC1(C)OB(c2cnc(-c3cccc(F)c3)s2)OC1(C)C 198093191 JJSHRJDOJGHUBH-UHFFFAOYSA-N 305.183 3.248 30 40 DGEB Cc1cc(Cl)ccc1NS(=O)(=O)c1ccc(C#N)cc1 7402739 LYLJLWCMXCHKRD-UHFFFAOYSA-N 306.774 3.321 30 40 DGEB N#Cc1ccc(OCC(=O)N[C@@H](c2ccccc2)C2CC2)cc1 11207637 CNXSJIRYAPFURA-IBGZPJMESA-N 306.365 3.205 30 40 DGEB CCCCN1C(=N)[C@]2(C#N)[C@@H](CCC)[C@@H](CC)[C@H]1C2(C#N)C#N 4837572 UKTZBCUTMRGKSZ-LLDVTBCESA-N 311.433 3.448 30 40 DGEB C=CCOc1ccccc1C=C1C(=O)OC2(CCCC2)OC1=O 58866008 ONYDRWXXOUUTBN-UHFFFAOYSA-N 314.337 3.005 30 40 DGEB N#Cc1ccccc1/C=C/C(=O)N1CC[C@@H](Nc2ccccc2)C1 69870333 XLAOKRJFKFEAPS-GNISGLHKSA-N 317.392 3.284 30 40 DGEB CCOc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 5335757 GMUCCHLFJZMHBQ-WEVVVXLNSA-N 323.348 3.312 30 40 DGEB COc1ccc(/C(=C\C(=O)c2ccccc2)n2cncn2)cc1 5387861 CZBPERFWACOQNY-GZTJUZNOSA-N 305.337 3.059 30 40 DGEB CN(C)C1(C#CC(O)(c2ccccc2)c2ccccc2)CCC1 67192396 RAVDCCKEITVTIX-UHFFFAOYSA-N 305.421 3.410 30 40 DGEB COC(=O)[C@@H](N[C@@H]1CCc2c(F)cccc21)c1cccc(C#N)c1 83030735 XZSHZOAKVFDNAP-MSOLQXFVSA-N 324.355 3.189 30 40 DGEB C=C(C)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9501616 DXPRLNDHXBYVLB-UHFFFAOYSA-N 306.365 3.058 30 40 DGEB CC[C@H](C)Oc1ccccc1/C=N\N1C(=O)CSC1=S 409345230 KUGUQEHZEPTFNX-SOOGHKCXSA-N 308.428 3.058 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl 95393152 CQTFYATWNJXGEH-RKDXNWHRSA-N 308.186 3.013 30 40 DGEB CC[C@H](C)Oc1cc(C(=O)N(CC#N)c2ccccc2)ccn1 95990970 FTHFXWLEOZPWIE-AWEZNQCLSA-N 309.369 3.429 30 40 DGEB CCCNc1ccc(C#N)cc1NC(=O)CC1(O)CCCC1 96468091 ZZJDDRGPBNWVOG-UHFFFAOYSA-N 301.390 3.014 30 40 DGEB COc1ccc(COC(=O)ON=C(C#N)c2ccccc2)cc1 254558427 IPRBOQUKBZNCAG-UHFFFAOYSA-N 310.309 3.276 30 40 DGEB COc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1 4919889 QNQCQTFOMMOWIT-RQZCQDPDSA-N 304.733 3.493 30 40 DGEB CNc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 6637447 NPBFQTYQANVIIO-UHFFFAOYSA-N 308.293 3.099 30 40 DGEB O=C(CCC(=O)[C@@H]1CCC/C1=N/O)Nc1ccc(Cl)cc1 102966419 RAOXRHLIHPVNKW-XKORNODESA-N 308.765 3.258 30 40 DGEB CC(C)c1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cc1 101978499 RZWNLZQSOUPGKL-SPWPSQOPSA-N 306.431 3.264 30 40 DGEB CCc1nc2ccccc2n1CC(=O)Nc1sccc1C#N 25125581 KXTWDRJJAYFGSM-UHFFFAOYSA-N 310.382 3.171 30 40 DGEB C/C(=N/N1CCOCC1)c1ccccc1OCc1ccccc1 58848178 XOUKLHHJFHCULU-SILNSSARSA-N 310.397 3.322 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc(C(C)(C)C)cc1 3535234 JQKYRECSXJMSSQ-SFHVURJKSA-N 302.418 3.417 30 40 DGEB CCOC(=O)CC(=N)Nc1sc2c(c1C#N)CCCCC2 4064655 KCXPWVUUMZZGFU-UHFFFAOYSA-N 305.403 3.231 30 40 DGEB Cc1cc(C)n(-c2nncn2/N=C/c2cccc3ccccc23)n1 4601140 SRSJDBGQCQBSOH-RGVLZGJSSA-N 316.368 3.116 30 40 DGEB N#CCc1ccc(C(=O)NCCc2cc3ccccc3o2)cc1 95442983 FPBBRFLODDGGRJ-UHFFFAOYSA-N 304.349 3.471 30 40 DGEB CC(C)Sc1nc(N)c(C#N)c(COc2ccccc2)n1 223680289 MUIRTSAIOMWIBY-UHFFFAOYSA-N 300.387 3.010 30 40 DGEB CC[C@H](CC#N)NC(=O)Cc1nc(-c2ccco2)c(C)s1 585141618 YBXVKKSIWGNBTB-LLVKDONJSA-N 303.387 3.063 30 40 DGEB COc1ccccc1SC[C@@H](O)COc1ccc(C#N)cc1 67007849 YAYFBQDDVJSVDY-AWEZNQCLSA-N 315.394 3.099 30 40 DGEB Cc1ccc2cc(C#N)c(SCC(=O)OC(C)C)nc2c1 416648 WNORTWMPJDDEJU-UHFFFAOYSA-N 300.383 3.459 30 40 DGEB COc1ccc(S[C@@H](C)C(=O)N[C@@H](C#N)CC(C)C)cc1 69538234 FTADYXNDIRASCS-QWHCGFSZSA-N 306.431 3.230 30 40 DGEB N#C[C@@H](C(=O)Nc1ccccc1Cl)C(=O)c1ccc(F)cc1 103504361 ZDKBRLRWRODOPK-GFCCVEGCSA-N 316.719 3.440 30 40 DGEB CCO/N=C(\C)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O 101160924 PBOUEOBWUOVWNS-CPNJWEJPSA-N 314.385 3.427 30 40 DGEB C=CCSCC(=O)Nc1ccc(-n2ccnc2C)c(F)c1 56110318 DMOQSHUEYYDQNV-UHFFFAOYSA-N 305.378 3.178 30 40 DGEB CN1C(=O)/C(=N\N=C2\C[C@H](c3ccccc3)N=N2)c2ccccc21 13940422 YHJTWYYAQSNZSV-YFLBSRQUSA-N 317.352 3.363 30 40 DGEB COc1ccccc1[C@@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1 79010604 HFRVUKHKDRHIST-PXAZEXFGSA-N 318.442 3.298 30 40 DGEB Cc1cc(C)n(-c2ccc(CNCc3cccc(C#N)c3)cn2)n1 48743477 WLUJGASIOJUSQJ-UHFFFAOYSA-N 317.396 3.046 30 40 DGEB Cc1noc(CNc2ccccc2Oc2ncccc2C#N)n1 55844311 LDDJPIARMODCAU-UHFFFAOYSA-N 307.313 3.049 30 40 DGEB COc1ccccc1/C=N/NC(=S)Nc1ccccc1OC 3289422 NREXPRJLYQVTJG-GZTJUZNOSA-N 315.398 3.024 30 40 DGEB CC1(C)[C@H]2CC[C@]1(C)/C(=C/c1ccc(S(=O)(=O)O)cc1)C2=O 205422040 WKIHPCYKIJNBNC-KWLMPMGGSA-N 320.410 3.342 30 40 DGEB CCCOc1ccc(N/C(C)=C2\C(=O)C=C(C)OC2=O)cc1 101638276 MQJBZIIFHHIMKO-FOWTUZBSSA-N 301.342 3.191 30 40 DGEB CC(=O)N(CC#CCN(C(C)=O)c1ccccc1)c1ccccc1 1732676 SNVDXQHTFNYCFQ-UHFFFAOYSA-N 320.392 3.096 30 40 DGEB CC[C@@H](C)Oc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1 59104814 SYDWNOVYPZHEOQ-MRZRNTFGSA-N 304.415 3.396 30 40 DGEB C=CCSc1ccccc1NC(=O)Cc1c(C)nn(C)c1C 22973605 MPLSAXPOZQITKZ-UHFFFAOYSA-N 315.442 3.496 30 40 DGEB COc1ccccc1[C@H](C)N[C@H](C)C(=O)Nc1cccc(C#N)c1 57679373 DTWJPDQTCYPAQU-UONOGXRCSA-N 323.396 3.245 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1ccc(OC(F)(F)F)cc1 58266559 GGDQXAGHRPJQLL-SNVBAGLBSA-N 300.280 3.207 30 40 DGEB COc1ccc(/C=C/C(=O)c2cnn(C(C)C)c2)c(OC)c1 58228685 SPURNNOXUYLQLR-SOFGYWHQSA-N 300.358 3.377 30 40 DGEB C#CCN1CCC(C(=O)N(Cc2ccccc2)CC2CCC2)CC1 58419660 QXCGVLNJUFARFZ-UHFFFAOYSA-N 324.468 3.161 30 40 DGEB CN(C)c1nc(Oc2ccc(C#N)cc2)cc(C(F)(F)F)n1 3469930 XURSVBORTLYKLT-UHFFFAOYSA-N 308.263 3.225 30 40 DGEB N#Cc1ccsc1C(=O)Nc1ccc2cc([N+](=O)[O-])ccc2n1 84425357 MIDGFQULFFXBKY-UHFFFAOYSA-N 324.321 3.328 30 40 DGEB CN1C=CC(=C(O)N=NC=C2C(=O)CC(C)(C)CC2=O)C=C1 409415734 NVLHBIXXWYUMOL-UHFFFAOYSA-N 301.346 3.023 30 40 DGEB CCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225817178 OPZJEHKCUVKNKP-QGZVFWFLSA-N 304.390 3.489 30 40 DGEB N#Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)cc1 40478339 QBBBNMGZVJJDPF-UHFFFAOYSA-N 306.300 3.340 30 40 DGEB Brc1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1 98646 VIFOGHWJDVISBD-IDUWFGFVSA-N 317.146 3.183 30 40 DGEB CCN/C(S)=N/N=C/c1ccc(OC(C)C)c(OCC)c1 1969149 FGWATQUJQAESAY-LICLKQGHSA-N 309.435 3.102 30 40 DGEB CCO/N=C/c1cc(Br)cc(Br)c1O 17695922 ZYSQHNIKGGOZTM-LFYBBSHMSA-N 322.984 3.288 30 40 DGEB N#Cc1cccc(NC(=O)NCc2ccc(N3CC=CC3)cc2)c1 101225441 JDCYSUKRACCRSC-UHFFFAOYSA-N 318.380 3.256 30 40 DGEB CC(C)n1c(SCc2ccccc2C#N)nnc1N(C)C 69569301 YKXRTJUKSGTVPR-UHFFFAOYSA-N 301.419 3.089 30 40 DGEB N#Cc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1 52635920 QFZQDXRJXXWQTR-UHFFFAOYSA-N 305.425 3.312 30 40 DGEB N#Cc1nc(-c2cccc(Cl)c2)oc1NC[C@@H]1CCCO1 540479 DGDZAPMZVNJEDR-LBPRGKRZSA-N 303.749 3.458 30 40 DGEB COc1ccc(NC(=O)O[C@@H]2C[C@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1 101019067 QZRAZJPLWWPGSQ-AJDFSKMUSA-N 315.369 3.056 30 40 DGEB CC(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 2753458 NSFDXQAHIRVWHL-UHFFFAOYSA-N 321.595 3.249 30 40 DGEB Cc1ccsc1[C@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 20638131 KZWGGXSIEGFBCX-GXFFZTMASA-N 308.366 3.088 30 40 DGEB N#CC1(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CCCCC1 57431246 AQQFOMQXRUOLKY-INIZCTEOSA-N 316.376 3.200 30 40 DGEB Cn1cc(C(=O)/C=C/c2c[nH]nc2-c2cc3ccccc3o2)cn1 58179731 XATWRQBBODTDCT-VOTSOKGWSA-N 318.336 3.453 30 40 DGEB N#Cc1ccc(NC(=O)CCN(Cc2ccco2)C2CC2)cc1 58159294 PDKKCRUTDSVTMA-UHFFFAOYSA-N 309.369 3.144 30 40 DGEB C[C@@H](SCC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1F 58305581 PCKOXIRVSRYSTD-BZNIZROVSA-N 306.406 3.428 30 40 DGEB COC(=O)c1ccc(CSc2nc(C)nc(C)c2C#N)cc1 12788291 ISJMTYMMFPOKFX-UHFFFAOYSA-N 313.382 3.044 30 40 DGEB C[C@@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 12998331 HWFQMJOZHOSZOS-ACJLOTCBSA-N 305.381 3.162 30 40 DGEB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(C#N)cc1 8244178 WDPDXLQIDIYAQE-UHFFFAOYSA-N 307.378 3.440 30 40 DGEB COc1ccc(CNC(=S)N/N=C(/C)c2ccccc2)cc1 4785026 AVUYQFVOFWNSSH-UYRXBGFRSA-N 313.426 3.084 30 40 DGEB C[C@@H](CC#N)NC(=O)c1ccccc1Oc1ccccc1C#N 97047248 ZWFVEYVJLSPSMS-ZDUSSCGKSA-N 305.337 3.383 30 40 DGEB CN1CC[C@@H](Nc2ccc(C#N)cn2)[C@@H]1c1ccc(F)c(F)c1 95978625 RCEHBDNKBSKLPO-WBVHZDCISA-N 314.339 3.089 30 40 DGEB Cc1ccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)cc1 256045919 BSGBZHGOLRNSNK-UHFFFAOYSA-N 303.369 3.084 30 40 DGEB Cn1ncc(C(=O)O/N=C/c2c(F)cccc2Cl)c1Cl 160113 XYOIQVFIIOULAH-UBKPWBPPSA-N 316.119 3.057 30 40 DGEB CC1=C(C(=O)O)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 19203674 LZSJCXLJSWMCPD-INIZCTEOSA-N 311.381 3.375 30 40 DGEB N#Cc1ccc(CN2CCC[C@@H](COc3ccncc3)C2)cc1 1776000996 SVMNWKSHXSBDJZ-GOSISDBHSA-N 307.397 3.244 30 40 DGEB CCOc1cc(/C=N/n2c(C)cs/c2=N\C(C)C)ccc1O 12565894 VCRMMCUCOCHGIP-RGJFUNKGSA-N 319.430 3.154 30 40 DGEB CC1(C)Cc2c(c(-c3ccccc3Cl)[nH]c(=O)c2C#N)CO1 8578989 XXVOJERVSUKDTL-UHFFFAOYSA-N 314.772 3.418 30 40 DGEB C/C(=N\N=C(/S)NC1CCCCC1)c1ccc(C#N)cc1 8692217 PAMHYPGSRUZDHY-XDHOZWIPSA-N 300.431 3.490 30 40 DGEB C#CCOc1ccc(F)cc1NC(=O)CCCc1ccccn1 96423527 PHOJLYFXXFWEMX-UHFFFAOYSA-N 312.344 3.194 30 40 DGEB N#Cc1cccnc1N1CCC[C@@H](C(=O)c2ccc(F)cc2)C1 77995009 VEKCZJOLDPEGGN-OAHLLOKOSA-N 309.344 3.192 30 40 DGEB C=CCOC[C@H]1CN(Cc2ccc(C)s2)Cc2ccnn2C1 96059226 SJVKJJGQENKNMD-HNNXBMFYSA-N 317.458 3.088 30 40 DGEB O=C1C(N2CCCCC2)=C(N2CCCCC2)C(=O)c2ccccc21 4853551 OLYGPJLJOPROLZ-UHFFFAOYSA-N 324.424 3.249 30 40 DGEB C#Cc1cccc(N(CC)C(=O)c2ccc(C(=O)OC)s2)c1 69571005 LKIBNFHFOIMECT-UHFFFAOYSA-N 313.378 3.183 30 40 DGEB Cc1ccc(S(=O)(=O)O[C@H]2C(=O)C(C)(C)CCC2(C)C)cc1 1730105 QUUYIFKBEJAEON-HNNXBMFYSA-N 324.442 3.484 30 40 DGEB CN(CC(=O)Nc1cccc(C#N)c1)[C@H]1CCc2ccccc21 29482715 UHQFARDEUURQOO-SFHVURJKSA-N 305.381 3.116 30 40 DGEB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(C#N)c2)c1 8355608 SOZZWUKIAYOYSU-LBPRGKRZSA-N 310.353 3.066 30 40 DGEB Nc1cc(N)nc(SCC/C(O)=N/c2cccc(Cl)c2)n1 32871076 MURDSPZOQVCDRP-UHFFFAOYSA-N 323.809 3.065 30 40 DGEB N#Cc1cccc(OCCSc2nnc(-c3ccc[nH]3)o2)c1 53611993 ZIRZDZODHKVGER-UHFFFAOYSA-N 312.354 3.107 30 40 DGEB N#Cc1cccc(NC(=O)CCCNc2ccccc2[N+](=O)[O-])c1 12556389 DLCJJMMENYIPPU-UHFFFAOYSA-N 324.340 3.297 30 40 DGEB CCc1cc(C#N)c(NC(=O)CSC[C@H]2CCCCO2)s1 170763372 GIYCUVOJAJTKDA-GFCCVEGCSA-N 324.471 3.423 30 40 DGEB S=C(NCc1ccccc1)N/N=C/c1ccc2ncccc2c1 3238304 GOVXPXOBKVKNBP-FYJGNVAPSA-N 320.421 3.233 30 40 DGEB C=C(Br)CNC(=O)CCc1ccc(OCC)cc1 58279751 WVRHTBHNFNGEBR-UHFFFAOYSA-N 312.207 3.043 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCCc3cccc(F)c32)cc1 12887715 SGZQDBVFBYNQSA-UHFFFAOYSA-N 310.328 3.056 30 40 DGEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cccc(O)c1 15015916 APQQKQREWOWJLW-ZROIWOOFSA-N 314.341 3.423 30 40 DGEB CCCCc1noc([C@@H](C)Oc2ccc(C#N)cc2OC)n1 71797375 XBFSDCOBHYPJOV-LLVKDONJSA-N 301.346 3.432 30 40 DGEB C=CCOc1cc(C(=O)N2CCSCC2)cc2occc12 72240272 HIDSPVJTQMPZND-UHFFFAOYSA-N 303.383 3.187 30 40 DGEB C#CCOC(=O)c1ccc(N[C@@H]2CCCC[C@H]2C)c([N+](=O)[O-])c1 226289466 AIYWNGILWJQGIT-TZMCWYRMSA-N 316.357 3.375 30 40 DGEB C[C@@H](O)CN(C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1 97234853 CICUUJOPYXPPRR-CQSZACIVSA-N 315.417 3.300 30 40 DGEB Oc1ccccc1C=Nn1c(S)nnc1C1CCCCC1 253617027 ZSGVLIPSSPRBLH-UHFFFAOYSA-N 302.403 3.202 30 40 DGEB CSCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 47895755 NBPJYEPKIZVNQX-UHFFFAOYSA-N 313.426 3.326 30 40 DGEB O=C1O[C@H](COCC#Cc2ccccc2)CN1c1ccccc1 5159617 FGYQEJRMJGITMR-SFHVURJKSA-N 307.349 3.080 30 40 DGEB O=C(OCC(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 169795643 CWVMNDTWDBKCTI-UHFFFAOYSA-N 308.096 3.238 30 40 DGEB N#Cc1cc(C#N)c(SCCOC2CCCCCC2)nc1N 71920633 LYECTODFDGTOCB-UHFFFAOYSA-N 316.430 3.239 30 40 DGEB COC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N 1387836 VUUNDMXRJCZFSW-UHFFFAOYSA-N 302.330 3.024 30 40 DGEB Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCCOc1ccccc1C 101101671 YZRAUCPSDNJHDO-ZZEZOPTASA-N 324.380 3.297 30 40 DGEB CN(Cc1nc2ccccc2[nH]1)C(=O)/C=C/c1ccccc1C#N 58290366 SBEYPOFXBBIZGH-ZHACJKMWSA-N 316.364 3.106 30 40 DGEB N#Cc1c(Cl)nsc1NCc1ccccc1-n1cccn1 65201067 CHJCKAKAVSUIAK-UHFFFAOYSA-N 315.789 3.466 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C)cc1C 5538384 NESKXPAXLJCACF-SAPNQHFASA-N 302.399 3.006 30 40 DGEB CC[C@H](CC#N)NC(=O)Nc1cc(C)n(-c2cccc(F)c2)n1 97163435 OQVHGPXCRCXXAP-CYBMUJFWSA-N 315.352 3.134 30 40 DGEB COC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(C)c1 409096304 JMFZNKQVJHBVHZ-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB COc1cc(F)ccc1C(=O)/C=C1\C(=O)Nc2ccc(F)cc21 32646559 QORSGTJOBNHOEI-JYRVWZFOSA-N 315.275 3.192 30 40 DGEB COc1ccc(Oc2coc3cc(OCC#N)ccc3c2=O)cc1 1915096 NTKVQLGDIZWMNC-UHFFFAOYSA-N 323.304 3.496 30 40 DGEB biogenic COc1ccc(/C=N\NC(=S)Nc2ccc(F)cc2)cc1 33384466 BZDSAFICFCVTBP-YVLHZVERSA-N 303.362 3.155 30 40 DGEB N#Cc1ccc([C@@H](SCCCc2ccccc2)C(N)=O)cc1 79358917 MLVFLZHWWOIDFI-QGZVFWFLSA-N 310.422 3.451 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)N[C@H](c1ccccc1)C(F)(F)F 133833628 RCKYYZDDSPIGFR-WCQYABFASA-N 313.323 3.481 30 40 DGEB COc1cccc(NC(=S)N/N=C(\C)c2ccc(C#N)cc2)c1 5693907 ALWLONYSFKXMFL-UDWIEESQSA-N 324.409 3.277 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(C(C)(C)C)cc1 40162266 BDVRXBQTMBCXSZ-GOSISDBHSA-N 301.434 3.450 30 40 DGEB N#Cc1ccccc1N1CCCN(c2cccc(F)c2C#N)CC1 52189435 XVJYUUSMZTVWMF-UHFFFAOYSA-N 320.371 3.286 30 40 DGEB Cc1c(/C=C/C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 32789555 PSSYYRPARMRHAN-ZHACJKMWSA-N 324.405 3.442 30 40 DGEB CN(CCC#N)C(=O)c1cccc(COc2cccc(F)c2)c1 71907590 QKQYKSHTVKVPTJ-UHFFFAOYSA-N 312.344 3.390 30 40 DGEB N#Cc1ccc(OCC(=O)c2ccc(OC(F)F)cc2)cc1 3375060 KWCYOLMXYCAAID-UHFFFAOYSA-N 303.264 3.421 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(C(C)(C)C)cc1 3535233 JQKYRECSXJMSSQ-GOSISDBHSA-N 302.418 3.417 30 40 DGEB CCOC(=O)c1csc(N/N=C/c2ccc(Cl)cc2)n1 4056436 WDSUHYJLXSBBDX-VIZOYTHASA-N 309.778 3.419 30 40 DGEB COc1cccc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c1 9576182 HLSFZKZZVOEAOK-YVLHZVERSA-N 307.305 3.214 30 40 DGEB biogenic CCCN(CC#N)C(=O)c1cnc(Cc2ccc(F)cc2)s1 71874847 ONNMPCVFUYHUAF-UHFFFAOYSA-N 317.389 3.249 30 40 DGEB CCN(C)c1ccc(C(=O)N(CCC#N)Cc2ccccn2)cc1 78419272 BYZNPWCQLDTEBE-UHFFFAOYSA-N 322.412 3.094 30 40 DGEB C#CCCOc1ccc(CNCc2noc(C(C)(C)C)n2)cc1 75092258 RMRPOACUDSJQIU-UHFFFAOYSA-N 313.401 3.059 30 40 DGEB CCc1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409385543 NDVOWUPOEFBMMQ-SRZZPIQSSA-N 305.381 3.440 30 40 DGEB Cc1ccc([C@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218610054 WBQKXRNESJCULQ-BZSNNMDCSA-N 314.406 3.058 30 40 DGEB C[C@@H](c1cccc(C#N)c1)N1CCN(c2ccc(O)cc2)CC1 189343657 BUNOAGSODVALKR-HNNXBMFYSA-N 307.397 3.147 30 40 DGEB N#Cc1cccc(NC(=O)N[C@H]2CCO[C@H]2c2ccccc2)c1 83063146 OIAKKXJJXOAOJU-IRXDYDNUSA-N 307.353 3.210 30 40 DGEB Cc1cc([C@@H](C)NS(=O)(=O)CCCCC#N)c(C)s1 96405208 ZLBSBKKXRASFSY-LLVKDONJSA-N 300.449 3.039 30 40 DGEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc2c(c1)OCO2 15011732 YASSUQGNEXYLNC-OQLLNIDSSA-N 324.361 3.307 30 40 DGEB C=CCSc1nc2c(c(=O)n1Cc1ccccc1)CCCC2 1888944491 WYBSSGZHSAEDKK-UHFFFAOYSA-N 312.438 3.449 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)c1 31263662 AZEJNXLJJWCERO-GOSISDBHSA-N 322.364 3.368 30 40 DGEB N#Cc1cnn(-c2ncnc3scc(-c4cccs4)c23)c1N 36646077 CKGUEFJBWYYOIH-UHFFFAOYSA-N 324.394 3.059 30 40 DGEB COc1cc([C@@H](C#N)N2CCC(c3ccccc3)=N2)ccc1O 227386 HASQYFODBQDAGX-MRXNPFEDSA-N 307.353 3.075 30 40 DGEB C[C@H]1CCC[C@H](C)N1C(=O)CS/C(N)=N/C1CCCCC1 29493784 SGCTUYWJYKWPCZ-STQMWFEESA-N 311.495 3.157 30 40 DGEB COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1O 6622308 CYXHZYDPHOWHRR-FBCYGCLPSA-N 311.263 3.261 30 40 DGEB O=C1Nc2ccccc2/C1=N\CCOc1ccc(Cl)cc1 8782947 FCXGJZDLZGHAIG-UHFFFAOYSA-N 300.745 3.160 30 40 DGEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1ccc3c(c1)OCO3)C2 100261515 OCHBBYWDBVERID-KUHUBIRLSA-N 313.397 3.414 30 40 DGEB O=C1C=C(Nc2cccc3cccnc23)c2ccccc2C1=O 100498768 XMTFENPYHJQFJS-UHFFFAOYSA-N 300.317 3.453 30 40 DGEB COc1cc(C)c([C@@H](C)NC(=O)c2cccc(C#N)c2)cc1OC 36394694 BVHYNVJPOKKCDP-CYBMUJFWSA-N 324.380 3.375 30 40 DGEB CCOc1ccc(N[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1 3455763 SBPDUSYVNBKZCR-CQSZACIVSA-N 315.417 3.228 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(C(=O)O)c1 16607431 YLFXKKSVOKZFPN-ZVCOJXFSSA-N 321.336 3.126 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O 6639651 BGXJYHKLIKCZFF-FPYGCLRLSA-N 300.310 3.011 30 40 DGEB C/N=C1/S/C(=C/c2cccc(C(F)(F)F)c2)C(=O)N1C 408930000 QQXGPDKFQRWLNF-KQOXKNJESA-N 300.305 3.237 30 40 DGEB N#C[C@H](NC(=O)C[C@@H]1CCOc2ccccc21)c1ccsc1 96410125 ZXZVXDMZVZSKFG-WFASDCNBSA-N 312.394 3.385 30 40 DGEB C[C@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 118917871 QUXYZFGFQTUFKB-KKWFKWGTSA-N 318.457 3.096 30 40 DGEB O/C(N=c1cc[nH]cc1Br)=N/CCC1=CCCCC1 330612546 QZYIQOMUAJHNNY-UHFFFAOYSA-N 324.222 3.482 30 40 DGEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2Cc1ccc(F)cc1 96250427 BOJGAKMHKLZJOQ-RYQLBKOJSA-N 305.393 3.008 30 40 DGEB C/C(=N\NC(=S)NCc1ccccc1)c1ccc(F)cc1 7013393 VDCDLOSFGKHZTM-XDHOZWIPSA-N 301.390 3.214 30 40 DGEB CC/C=C(\C)[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4859860 ZGELXJGFVSYQGG-MBJPBDDASA-N 324.384 3.179 30 40 DGEB COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(O)c1C#N 8655363 IUSLWIYZNRCCGW-UHFFFAOYSA-N 323.135 3.419 30 40 DGEB C=CCN(CC=C)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1 71910206 PBGAKYJYRSOZHR-UHFFFAOYSA-N 318.398 3.013 30 40 DGEB C#CCOc1ccc(N(C)C(=O)c2scnc2C2CC2)cc1 89804648 IXOIQIKEETWRQS-UHFFFAOYSA-N 312.394 3.309 30 40 DGEB c1ccc2sc(N=C3NCN(C4CCCCC4)CN3)nc2c1 19325325 UKEYTMUKROKNJH-UHFFFAOYSA-N 315.446 3.026 30 40 DGEB C/C=C/c1ccc(OCC(=O)[C@@H](C#N)c2ccccn2)c(OC)c1 49456358 UEZMZLOVYDXKTC-VFQAQYNWSA-N 322.364 3.379 30 40 DGEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)s2)c1 4242822 CCWTXOXWWWNILK-UHFFFAOYSA-N 320.757 3.069 30 40 DGEB C[C@@H](/N=C/c1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 4309424 LUOMUELPGBIZEJ-UQHFZTGISA-N 312.325 3.242 30 40 DGEB COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c(OC)c1 6566412 LUHSXMCRRWKTTE-WOJGMQOQSA-N 314.341 3.238 30 40 DGEB N#CCNC(=O)c1ccc(-c2ccc(OC(F)F)cc2)s1 71883273 RXCUYKWBYVIBLL-UHFFFAOYSA-N 308.309 3.270 30 40 DGEB N#Cc1ccc(N2CCCCC[C@H]2C[C@@H](O)c2ccco2)nc1 84429503 ZACCYULIGKKCSL-JKSUJKDBSA-N 311.385 3.419 30 40 DGEB CCCCSc1nc(N)c(C#N)c(COc2ccccc2)n1 223680414 BCVZYKCSBCKFOO-UHFFFAOYSA-N 314.414 3.402 30 40 DGEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1sccc1C 368696 GECWXDJKSSXYDO-OAHLLOKOSA-N 317.410 3.197 30 40 DGEB CCCOC1(NC(=O)c2ccccc2C)C(C)=CC(=O)C=C1C 16807558 BGWMFPRJBPGGCK-UHFFFAOYSA-N 313.397 3.323 30 40 DGEB Cc1cc(C)c2s/c(=N\C(=O)c3ccc(C#N)cc3)n(C)c2c1 100908736 HSHCXAAZMQWVRD-ZZEZOPTASA-N 321.405 3.469 30 40 DGEB CC(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 570371 WAEQSUCLPXRZCW-SECBINFHSA-N 321.471 3.214 30 40 DGEB CCc1cccc(C)c1NC(=S)N/N=C1/CCn2cccc21 83827680 UAWJPBGBIBDGQP-RGEXLXHISA-N 312.442 3.453 30 40 DGEB N#Cc1c(NS(=O)(=O)c2ccccc2)sc2c1CCCC2 59503568 IZEVKDCGHGMJQN-UHFFFAOYSA-N 318.423 3.299 30 40 DGEB Cc1noc(C)c1CC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 41554683 ZQWIUIBLKSOWCX-LBPRGKRZSA-N 323.274 3.124 30 40 DGEB CN(C)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N 3644699 IAGSPPNEMBPKMI-UHFFFAOYSA-N 304.781 3.230 30 40 DGEB aggregator CN1c2ccccc2C(=O)N[C@@H]1c1cccc(OCCCC#N)c1 65607498 SSZIUNRCIOMNAW-SFHVURJKSA-N 321.380 3.248 30 40 DGEB COc1ccc(C#N)cc1CSc1nnc(C)c(C)c1C#N 97080564 FGICRYOAVWHXMM-UHFFFAOYSA-N 310.382 3.138 30 40 DGEB N#CCCN(C(=O)Nc1cccc(Cl)c1)C1CCOCC1 72305974 LCKPZTVQAOCWBO-UHFFFAOYSA-N 307.781 3.267 30 40 DGEB C[C@@H](C#N)CNC(=O)c1cccc(COc2cccc(C#N)c2)c1 79361825 NYHKNWXRBCLHEL-AWEZNQCLSA-N 319.364 3.027 30 40 DGEB CC(C)Cc1n[nH]c(/N=C(\O)Cc2cn(C)c3ccccc23)n1 72404550 CYWLQGYPRONBJI-UHFFFAOYSA-N 311.389 3.326 30 40 DGEB Cc1csc(C(C)(C)NCCOc2ccc(CC#N)cc2)n1 96443391 XKEYRGOQYTUOEC-UHFFFAOYSA-N 315.442 3.421 30 40 DGEB O=C1OC[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1 142442210 LXTWHOIAODISEK-VKHMYHEASA-N 320.107 3.380 30 40 DGEB C=CCn1c([P@](C)(=O)N2CCCCC2)nc2ccccc21 12523793 ZKCHEGIEQURZOS-NRFANRHFSA-N 303.346 3.241 30 40 DGEB Cc1cc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)on1 12422382 JCTUVFJNCNWRJQ-UHFFFAOYSA-N 310.338 3.231 30 40 DGEB C[C@H](C1CC1)N(CCC#N)C(=O)C[C@@H]1CCOc2ccccc21 71910558 NCDNSEDAWHKHHF-ZBFHGGJFSA-N 312.413 3.484 30 40 DGEB CSc1nn(CN(CCC#N)[C@H](C)C2CC2)c(=S)s1 69737766 ALBMBALTHFXWQW-SECBINFHSA-N 314.505 3.368 30 40 DGEB Cc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1 17124354 ASHYORSIXNQQQC-VCHYOVAHSA-N 302.341 3.032 30 40 DGEB Cc1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1C(=O)N2CC#N 4107750 WYIYKDVEWUSYEE-UHFFFAOYSA-N 309.281 3.179 30 40 DGEB CC(=O)[C@H]1[C@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4450388 HKIHEEQDLLDBIF-SQNIBIBYSA-N 305.381 3.165 30 40 DGEB S=C(NN=C1CCN(C2CCCC2)CC1)NC1CCCCC1 84543978 NINUPJGDDUFIFC-UHFFFAOYSA-N 322.522 3.178 30 40 DGEB CC(C)(C#N)c1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CO)cc1 78993294 RGWPFMDRGRCRCH-XJKSGUPXSA-N 315.417 3.160 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccccc1O[C@@H]1CCOC1 95414290 QPOWXDMKEDWKOJ-CQSZACIVSA-N 304.390 3.284 30 40 DGEB COc1ccccc1[C@@H](C)SCC(=O)N[C@](C)(C#N)C1CC1 79010612 HFRVUKHKDRHIST-SJKOYZFVSA-N 318.442 3.298 30 40 DGEB CCCCCCCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 408710159 QMBAANVXKQEVDB-UHFFFAOYSA-N 319.449 3.168 30 40 DGEB C=CCn1nc(C)c(CCC(=O)NCc2ccc(F)cc2)c1C 72242989 SHKYBJGINJCIDC-UHFFFAOYSA-N 315.392 3.074 30 40 DGEB C=CCNC(=S)Nc1nc(Cl)cc(Oc2ccccc2)n1 225926534 PULLRKJIYJMMNU-UHFFFAOYSA-N 320.805 3.395 30 40 DGEB C=CCSc1nc(N)c(C#N)c(COc2cccc(C)c2)n1 223684834 CXYHKQFUXMRDSB-UHFFFAOYSA-N 312.398 3.096 30 40 DGEB C=CCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CC1=O 1563314 TUMMFTBRTOFPNA-GOEBONIOSA-N 315.413 3.158 30 40 DGEB N#Cc1cccnc1Sc1nc(/C=C/c2cccs2)n[nH]1 25055836 ACNDZZOQXWGHCR-AATRIKPKSA-N 311.395 3.454 30 40 DGEB Cc1ccnc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)c1 57985475 AGPDCYNIKKYTPW-UHFFFAOYSA-N 306.325 3.206 30 40 DGEB C#Cc1cccc(NS(=O)(=O)c2cccc3ncccc23)c1 58162142 FWFRVJDTTCXXSC-UHFFFAOYSA-N 308.362 3.017 30 40 DGEB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1cc(C#N)ccc1F 58424548 USIZLJSDFVSAEF-MLGOLLRUSA-N 323.371 3.065 30 40 DGEB Cc1csc([C@H](C#N)C(=O)COCc2ccccc2Cl)n1 48788872 UQXWCWGDIVVYIH-GFCCVEGCSA-N 320.801 3.498 30 40 DGEB N#Cc1cccc(C(=O)Nc2cnn(Cc3ccccc3F)c2)c1 28303635 UPXWDOASGHDLQT-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB C#CC[C@H](OC(=O)c1nc(C2CC2)n(-c2ccccc2)n1)C1CC1 79205545 WGWGFPWTKRYATC-INIZCTEOSA-N 321.380 3.103 30 40 DGEB C#CCOc1ccc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1OC 408544981 WNPASFBRTNXCHI-SOFGYWHQSA-N 314.297 3.082 30 40 DGEB CC[C@@H](C)Sc1nc(N)c(C#N)c(COc2ccccc2)n1 223680484 HJMMFJLBSJTXNY-LLVKDONJSA-N 314.414 3.400 30 40 DGEB N#C[C@]1(c2ccccn2)CCCN(c2cnc3ccccc3n2)C1 585098806 DLJZOWQZJSALRJ-LJQANCHMSA-N 315.380 3.087 30 40 DGEB CN(Cc1cccc(C#N)c1)C[C@H](O)c1ccc(F)cc1F 51322595 OHQYIAXOOUMSBJ-KRWDZBQOSA-N 302.324 3.002 30 40 DGEB C/C(=N\NC(=S)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 12582208 ADHFQOLCMAQETO-GZTJUZNOSA-N 314.370 3.305 30 40 DGEB COc1ccc(OC)c(/C=N/Nc2nc3ccccc3n2C)c1 7343387 BBPJELHTKIVPFZ-WOJGMQOQSA-N 310.357 3.037 30 40 DGEB CN1C(=S)S[C@H](/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C 70550 FOHOZHAJQRYSFG-FSKGUYTJSA-N 314.863 3.337 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)C1(c2ccc(F)cc2)CC1 32618386 TZXQQJCYVVNSEM-UHFFFAOYSA-N 308.356 3.388 30 40 DGEB COc1ccccc1N/C(S)=N/N=C/c1ccc(O)cc1 8693901 PLWQDUUWXYBUQS-MHWRWJLKSA-N 301.371 3.133 30 40 DGEB CN1/C(=C\C(=O)COC(=O)C(C)(C)C)C(C)(C)c2ccccc21 18188397 WOSBRNBXYOGIEY-WJDWOHSUSA-N 315.413 3.456 30 40 DGEB COc1ccc(C(=O)N[C@H](C#N)c2ccccc2C)c(OC)c1 79352572 MYWFCSNBSFBHPM-MRXNPFEDSA-N 310.353 3.007 30 40 DGEB N#Cc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CC=CCC2)cc1Cl 78612363 KHFOBIGCKGCLOP-JTQLQIEISA-N 324.789 3.213 30 40 DGEB Cc1nc(C(=O)N(CC(F)F)c2ccc(F)cc2)ccc1C#N 193865539 VMIWDCXYNUPWJE-UHFFFAOYSA-N 319.286 3.313 30 40 DGEB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NO 226290612 HPIUOTIIZZUIKI-SOFGYWHQSA-N 308.131 3.228 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccccc1S(=O)(=O)C(C)C 96413418 AXJDDBKQZOPSEY-UHFFFAOYSA-N 324.446 3.299 30 40 DGEB CC(C)N1c2ccc(/C=N/NC(N)=S)cc2[C@H](C)CC1(C)C 260569331 PNVBQDXVKXIZNC-AINDZBIGSA-N 318.490 3.354 30 40 DGEB Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\c1ccco1 1241434 NYTPKMNDCPIZLZ-NVNXTCNLSA-N 304.762 3.362 30 40 DGEB O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)Nc1nonc1N2 12390799 FHOHKVWGPQHQHP-ZDUSSCGKSA-N 316.748 3.309 30 40 DGEB C=C(CC/C=C(\C)CO)[C@H]1CC=C(COC(=O)C(C)C)[C@@H](O)C1 2332243308 BDDPRVNTPOUYAC-DOAMCODZSA-N 322.445 3.158 30 40 DGEB CCN(CC)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 142825 LPQKCZLKPZYUGW-NSHDSACASA-N 305.447 3.025 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C[C@H]3C=C[C@H]2C3)c([N+](=O)[O-])c1 101467560 ZNYAXRHRRCXKLM-DOINXZSPSA-N 302.290 3.113 30 40 DGEB C=C(Cl)CSc1nncn1-c1cccc(NC(C)=O)c1 32778428 CIWNZAPLFZDTNE-UHFFFAOYSA-N 308.794 3.070 30 40 DGEB N#C[C@H](C(=O)/C=C/c1ccc(Cl)cc1)C(=O)N1CCCCC1 103502426 BNXOBXNEALPQBS-RZIFZGNASA-N 316.788 3.075 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)/C=C/c2ccc(C)o2)c1 103504062 ODDVHXJQMOTWGR-FDMDGMSGSA-N 308.337 3.257 30 40 DGEB N#Cc1ccc(C(=O)NCCCCOc2ccc(F)cc2)cc1 12392655 WBBDOLUFXLAEBR-UHFFFAOYSA-N 312.344 3.286 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=N/O)C2=O 118921079 BSTPERJCWOMXPM-ZQHNPFDBSA-N 319.445 3.399 30 40 DGEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)o1 38167685 PDVKOWPTNTUHGD-ZROIWOOFSA-N 304.262 3.241 30 40 DGEB Cc1ccc(C(=O)NC2(C#N)CCCC2)cc1Br 93220592 PTOAFVXLZXRJMF-UHFFFAOYSA-N 307.191 3.324 30 40 DGEB N#CCC(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 95942150 XTESPDOUDNHDPZ-INIZCTEOSA-N 300.308 3.278 30 40 DGEB C=CCO[C@@H](C)C(=O)N[C@@H]1CC=C(c2ccc(F)cc2)CC1 95994194 JHOXHHJXOLNYPQ-SUMWQHHRSA-N 303.377 3.469 30 40 DGEB O=C(COc1ccc(/C=N/O)cc1Cl)Nc1ccccc1 409055882 JZNQHPLYTCPWDT-RQZCQDPDSA-N 304.733 3.166 30 40 DGEB COc1ccccc1[C@H]1C[C@@H](C)CCN1c1cncc(C#N)n1 572353011 KNSYVHHKBZTFQN-XJKSGUPXSA-N 308.385 3.334 30 40 DGEB C=CCSc1nnc(NC(=O)Nc2ccccc2OC)s1 225770963 GUWOXJJITQULDA-UHFFFAOYSA-N 322.415 3.469 30 40 DGEB CCN(Cc1nc(C(C)(C)C)no1)Cc1ccc(C#N)cc1F 65550335 XVCOYWNGZVANIQ-UHFFFAOYSA-N 316.380 3.400 30 40 DGEB CC1(C)OB(c2cc(F)c(Br)cc2F)OC1(C)C 206187924 XTPXMGSPEANYDN-UHFFFAOYSA-N 318.954 3.027 30 40 DGEB in-vitro Cc1ccc(S(=O)(=O)N/N=C/[C@@H](C)c2ccccc2)cc1 13956156 FABLDYRFCHIOEM-RFRKOGIWSA-N 302.399 3.063 30 40 DGEB CC1=C(C(=O)O)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 19203671 LZSJCXLJSWMCPD-MRXNPFEDSA-N 311.381 3.375 30 40 DGEB N#Cc1ccc(CN2CCN(c3ccccc3F)CC2)c(F)c1 29593650 KJCGRXKIQWJENS-UHFFFAOYSA-N 313.351 3.159 30 40 DGEB N#C[C@@H]1c2ccccc2C=CN1C(=O)c1ccc([N+](=O)[O-])cc1 3119093 SUTSFXUTQITLAL-MRXNPFEDSA-N 305.293 3.286 30 40 DGEB N#Cc1c(Cl)nsc1NC1CCN(c2ccccn2)CC1 52185478 AGXJBIHWJMXYIU-UHFFFAOYSA-N 319.821 3.144 30 40 DGEB O=C(CCC(=O)[C@H]1CCC/C1=N/O)Nc1ccc(Cl)cc1 102966420 RAOXRHLIHPVNKW-JYRXDZGKSA-N 308.765 3.258 30 40 DGEB C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1 3251079 SKOANANDXYLZNX-DJKKODMXSA-N 320.381 3.075 30 40 DGEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc(-c2ccccc2)c[nH]1 58218987 BQPLGUGWXIFQOO-ZDUSSCGKSA-N 316.364 3.439 30 40 DGEB N#Cc1cccc(CNC2CCN(Cc3ccc(F)cc3)CC2)c1 48749514 GYTNZGAJSSOZFS-UHFFFAOYSA-N 323.415 3.452 30 40 DGEB O=C(O)c1cc(/N=C\c2cc([N+](=O)[O-])ccc2O)ccc1Cl 409106522 MMQCLQHCJGTSCN-APSNUPSMSA-N 320.688 3.403 30 40 DGEB N#Cc1cc(C(=O)N2CCc3c2cccc3C(F)(F)F)c[nH]1 97376336 FDNYJCVMUVHXOE-UHFFFAOYSA-N 305.259 3.108 30 40 DGEB C#CCN(C(=O)[C@H](CC)OC1CCCCC1)c1nccs1 84718709 AAZZEZSYJUFNDG-AWEZNQCLSA-N 306.431 3.237 30 40 DGEB Cc1c(Cl)cnc(N2CCc3ccccc3[C@H]2CO)c1C#N 516087976 FQBGIFDGUYHOKC-MRXNPFEDSA-N 313.788 3.011 30 40 DGEB CCOc1ccc(NC(=O)[C@@](C)(OCC)C2CC2)c(C#N)c1 225836509 OYWJRUOBUCSORQ-KRWDZBQOSA-N 302.374 3.101 30 40 DGEB CO[C@@H]1CCN(C(=O)c2cccc(C#N)c2)[C@H]1Cc1ccccc1 96091093 IHPHURFEPOKBMR-RBUKOAKNSA-N 320.392 3.030 30 40 DGEB C[C@H]1CCCC[C@@H]1/C=C(/C(=O)C(C)(CF)CF)n1cncn1 255188338 JKPJJBQQEUMOBS-RBVCKMPFSA-N 311.376 3.460 30 40 DGEB Cn1cc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc21 14940889 FMDNRIIFDYBTIJ-UHFFFAOYSA-N 305.337 3.333 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3CCCC[C@H]23)cc1 16932848 DMMBEHSEYHPDKW-FVGNSWKDSA-N 306.431 3.230 30 40 DGEB Cc1cccc(C)c1-n1nnnc1SCc1cccc(C#N)c1 5169392 OTERWIWTFUFFFF-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB C=C(C)[C@H]1CC=C([C@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)CC1 20086386 QWWZUQYUMMHBNI-XHDPSFHLSA-N 311.385 3.341 30 40 DGEB N#Cc1cccc(COC(=O)c2c[nH]nc2-c2ccccc2)c1 32865985 RDGYBTHCQOOJQB-UHFFFAOYSA-N 303.321 3.305 30 40 DGEB C#CCN(C(=O)[C@H](C)Oc1ccccc1C#N)C1CCCCC1 58196938 SUQYCDRJGSSQAV-HNNXBMFYSA-N 310.397 3.120 30 40 DGEB N#C[C@H](C(=O)CCc1ccccc1)/C(O)=N/Cc1ccccc1 58284107 BAHIKSYOERSVDJ-QGZVFWFLSA-N 306.365 3.485 30 40 DGEB CCOc1c(OC)cc(/C=C/C(=O)c2cccnc2)cc1OC 58344389 NNRFOWNSSNGCOB-BQYQJAHWSA-N 313.353 3.394 30 40 DGEB N#Cc1cccc([C@H]2C[C@H](c3ccccc3F)Nc3ncnn32)c1 48354369 ZCCYWXJGICPNJW-IAGOWNOFSA-N 319.343 3.435 30 40 DGEB CCC(=O)c1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 3445246 NHPQWALLXDCXGP-UHFFFAOYSA-N 314.385 3.001 30 40 DGEB O=C(NCC#Cc1ccccc1)c1sccc1OC(F)F 69390494 VTXUTJDEDOIGAY-UHFFFAOYSA-N 307.321 3.131 30 40 DGEB O=C1CCCC2=C1[C@@H](c1ccccn1)c1cc3c(cc1N2)OCO3 18196696 HTECNFXNPCQHEO-GOSISDBHSA-N 320.348 3.375 30 40 DGEB CC(C)[C@H](CC#N)OC(=O)c1ccc(Cn2cc(Cl)cn2)o1 75092206 NNIIWFSIFCCLOL-ZDUSSCGKSA-N 321.764 3.273 30 40 DGEB CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)c(C#N)c1 225809103 VGKDMKMZMGIPEV-UGSOOPFHSA-N 316.401 3.491 30 40 DGEB COC(=O)[C@H](Sc1cc(C#N)ccn1)c1ccc(F)cc1 96409768 MLCAMHLGGSGPML-CQSZACIVSA-N 302.330 3.099 30 40 DGEB C=CCNc1ncc(-c2ncc[nH]2)c(-c2ccc(OC)cc2)n1 12221394 RZHVIHKDQHIKSI-UHFFFAOYSA-N 307.357 3.140 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(OC)cc2OC)C(=O)N1CC 12438663 DCCYERGKGMXTKF-PFHWNKLJSA-N 320.414 3.016 30 40 DGEB C/C(=N/Nc1nn2cnnc2c2ccccc12)c1ccc(F)cc1 4899147 ODHXQOFENNBWIW-JAIQZWGSSA-N 320.331 3.253 30 40 DGEB N#Cc1c(-c2ccccc2)c(C=O)c(=O)n2c1[nH]c1ccccc12 101040201 MOHSSOLGZWNYOL-UHFFFAOYSA-N 313.316 3.132 30 40 DGEB CC(C)(C)C(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1 103502270 KVUUMUASRLOHIN-NSHDSACASA-N 308.175 3.387 30 40 DGEB CC(=O)c1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1 100572711 IDJVBIVIZNXEGC-HJWRWDBZSA-N 309.321 3.426 30 40 DGEB N#Cc1ccccc1-c1ccc(Cn2cnc([N+](=O)[O-])c2)cc1 12535605 AHQXCKUTUWDNQL-UHFFFAOYSA-N 304.309 3.378 30 40 DGEB CC(=O)Nc1cc(O/N=C(\C)c2ccccc2)cc([N+](=O)[O-])c1 12846462 XXKXHXDMPCOOND-WOJGMQOQSA-N 313.313 3.356 30 40 DGEB C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1Cl 4936528 HTVSFUIADIFWAY-UHFFFAOYSA-N 322.821 3.157 30 40 DGEB COC(=O)COc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1 408947109 AHJIAZZFPATHNW-DJKKODMXSA-N 312.325 3.071 30 40 DGEB CCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1 19875115 NKRZKHUJLKKVKC-UHFFFAOYSA-N 300.490 3.376 30 40 DGEB CCn1nc(C)c(/C=C/C(=O)c2c(C#N)c3n(c2C)CCC3)c1C 71893874 OLKWGIDJLIWQRM-CMDGGOBGSA-N 322.412 3.344 30 40 DGEB Cc1occc1/C(O)=N/S(=O)(=O)Cc1ccccc1Cl 79052417 WPTMMXYAQCWELH-UHFFFAOYSA-N 313.762 3.076 30 40 DGEB Cc1cc2oc(=O)cc(Cn3ccnc3C#N)c2cc1C(C)C 89608993 BWXGPRNANWQJRD-UHFFFAOYSA-N 307.353 3.341 30 40 DGEB O=C(/C=C(\NCc1ccccc1)c1ccncc1)C(F)(F)F 408737198 AHEHJGMVRSYBCA-UVTDQMKNSA-N 306.287 3.344 30 40 DGEB COC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)c(C)c1 409108405 XNFMXLWMADYKQG-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB CCCOc1ccccc1/C=N\n1c(C)nc2ccccc2c1=O 408605279 YCJSSENUXQQJIM-MOSHPQCFSA-N 321.380 3.376 30 40 DGEB COCc1ccccc1NC(=O)N(CCC#N)Cc1cccnc1 96459865 QEHFKAFARWYBAE-UHFFFAOYSA-N 324.384 3.176 30 40 DGEB CC1=CC(=O)C(C(C)C)=C/C1=N\Oc1ccccc1[N+](=O)[O-] 256055417 GJFWJQBEJUZYLV-GHRIWEEISA-N 300.314 3.441 30 40 DGEB CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2 19796953 PLQCQYJFTKQHLT-UHFFFAOYSA-N 305.447 3.169 30 40 DGEB CC1(C)CC(=O)C2(OC3=C(S2)C(=O)CC(C)(C)C3)C(=O)C1 261922 QANWVFWWXSOHJN-UHFFFAOYSA-N 308.399 3.005 30 40 DGEB N#Cc1cn(CC(=O)NCc2ccc(Cl)cc2)c2ccccc12 51319110 JPHMPPBCEMMQTI-UHFFFAOYSA-N 323.783 3.483 30 40 DGEB CC[C@@H](C)NC(=O)CSc1nc2ccc(C)cc2cc1C#N 4848892 ZKNIKVFUFDGRCU-GFCCVEGCSA-N 313.426 3.422 30 40 DGEB C[C@@H](Sc1cc(C#N)ccn1)C(=O)N1CCCc2ccccc21 71918589 JSSCUAKNDBGSAP-CYBMUJFWSA-N 323.421 3.413 30 40 DGEB C=CCOc1cccc(NC(=O)COc2ccc(F)cc2)c1 55722951 BPSNMWVCNVRNDS-UHFFFAOYSA-N 301.317 3.408 30 40 DGEB CCCn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21 10926935 ORTUADGOGAWUMN-UHFFFAOYSA-N 309.344 3.272 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)CCOCC(C)C)cc1C 48474610 OQKJDKZWZGUYNI-UHFFFAOYSA-N 313.419 3.011 30 40 DGEB O=S1(=O)CC[C@@H](/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1 13152342 AEJWUFJLTIIKGH-LFMVTYOGSA-N 323.801 3.206 30 40 DGEB CC/N=C1/S/C(=C\c2ccc(OC)c(OC)c2)C(=O)N1CC 16676510 OVOZWPPCFRSIBR-OJSJQURBSA-N 320.414 3.016 30 40 DGEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccc2ccccc2c1 8127701 XPIXPNWKXLTRSR-FQEVSTJZSA-N 321.424 3.080 30 40 DGEB N#Cc1nc(/C=C/c2cccs2)oc1NC[C@H]1CCCO1 16768512 XSNRNLKGCXTROL-MVIFTORASA-N 301.371 3.369 30 40 DGEB O=C(O)c1ccccc1C/C(O)=N/c1nc(-c2ccccc2)n[nH]1 71284071 VVVZXCQSBHNQLB-UHFFFAOYSA-N 322.324 3.001 30 40 DGEB CCN(Cc1ccc(C#N)cc1F)C(=O)CCc1ccncc1 95350946 XAYOPXRUSMVWGL-UHFFFAOYSA-N 311.360 3.074 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1cc(C#N)ccc1F 75132348 RDVQLCFJEHTYCP-QGZVFWFLSA-N 312.392 3.385 30 40 DGEB N#CC1(NC(=O)CNc2ccc(Cl)cc2Cl)CCCC1 9455477 WHVJVUBHRMRYPB-UHFFFAOYSA-N 312.200 3.358 30 40 DGEB N#C[C@H](C(=O)CCC(=O)c1cccs1)c1ccc(F)cn1 96446486 SOWZHCQFCIMKOR-NSHDSACASA-N 302.330 3.122 30 40 DGEB N#Cc1cccc(Oc2ccc(I)cn2)c1 685937888 ZCPPEHVAIMUIMI-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB C=CCc1c(C)[nH]c2c(-c3ccccc3OC)c(CC)nn2c1=O 10338586 DHBYKAUNGPVODP-UHFFFAOYSA-N 323.396 3.298 30 40 DGEB Cn1ccc(NC(=O)c2ccccc2-c2ccccc2C#N)n1 52528575 YPJPXCIFBMPAGA-UHFFFAOYSA-N 302.337 3.211 30 40 DGEB CCOc1cccc(/C=C/C(=O)NCC#N)c1OC1CCCC1 69902616 HODULJQGSVZITO-ZHACJKMWSA-N 314.385 3.060 30 40 DGEB N/C(=N/O)c1ccccc1N1CCC(Cc2ccccc2)CC1 18203192 YWNRWMMCQVWQKG-UHFFFAOYSA-N 309.413 3.240 30 40 DGEB COC(=O)[C@H](N[C@@H]1CCc2c(F)cccc21)c1cccc(C#N)c1 83030733 XZSHZOAKVFDNAP-QZTJIDSGSA-N 324.355 3.189 30 40 DGEB CC1CC(C#N)(C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)C1 79097299 MVLSQCJFWYUYPF-BGMSHATGSA-N 306.793 3.163 30 40 DGEB CCNc1ccc(C#N)cc1NCC(=O)NC1CCC(C)CC1 79054873 IUDBTJONNYSZGD-UHFFFAOYSA-N 314.433 3.097 30 40 DGEB C#C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)c4cc(O)ccc4[C@H]3CC[C@@]21C 34397629 QHTAUDUBRNENFJ-VCNAKFCDSA-N 310.393 3.253 30 40 DGEB in-vitro CCN(CC)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 31342694 LCYPBPWKIODAKD-WQRHYEAKSA-N 313.361 3.282 30 40 DGEB CC(C)Cc1c(N)cc(C#N)n1CCOc1ccc(F)cc1 225863066 BHYRDNQELVIBJZ-UHFFFAOYSA-N 301.365 3.359 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nc2c(oc3ccccc32)c1=O 12961236 CTHAYOGELLHYRD-JTQLQIEISA-N 311.366 3.333 30 40 DGEB C[C@H](Oc1cccc(/C=C/C(=O)c2ccc(C#N)cc2)c1)C(=O)O 58244899 GPRTWIBJEBPKOL-RSPDNQDQSA-N 321.332 3.306 30 40 DGEB Cc1ccccc1[C@@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 20637816 OCPFKVVRFDUEQW-XJKSGUPXSA-N 302.337 3.026 30 40 DGEB Cc1ccc2cc(C(=O)N(CCC#N)Cc3cccnc3)[nH]c2c1 69419676 DZBCAQMMHHMJEB-UHFFFAOYSA-N 318.380 3.427 30 40 DGEB CCOc1ccc(C(=O)CCC(=O)N(CCC#N)C(C)C)cc1 69587151 HBQAGYFKBUCQLX-UHFFFAOYSA-N 316.401 3.199 30 40 DGEB CCCCCOc1ccc(/C=N\N=C(/S)NCC)cc1OC 5009751 HJPKPROUYBMFEB-PDGQHHTCSA-N 323.462 3.493 30 40 DGEB Cc1ccsc1CN(C)CC(=O)N(C)C1(C#N)CCCCC1 14138839 RUXVRUNDAPVRBK-UHFFFAOYSA-N 319.474 3.173 30 40 DGEB N#Cc1cccc(CN2CCC[C@H](c3noc(C4CC4)n3)C2)c1 72299853 RKSMBNRLPNMIDT-INIZCTEOSA-N 308.385 3.198 30 40 DGEB O=C(O)c1cc(/N=C\c2ccc(N3CCCC3)o2)ccc1O 408848561 RQHMGSZTLSECAN-YVLHZVERSA-N 300.314 3.034 30 40 DGEB CCC(=O)NCCCNc1nc2c(C)cc(C)cc2cc1C#N 35312782 CNNSURDOXXACCQ-UHFFFAOYSA-N 310.401 3.052 30 40 DGEB N#C[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 40287955 PIVPFMDUXAQNET-MRXNPFEDSA-N 317.392 3.209 30 40 DGEB COc1ccc(NC(=O)[C@H](C#N)Cc2ccccc2OC)cc1 49922138 AODSFEGZEWXENV-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB N#Cc1c(C(F)F)cccc1N1CCOC2(CCOCC2)CC1 574927260 CFHSJHYBQJUGFD-UHFFFAOYSA-N 322.355 3.272 30 40 DGEB C=CC[C@@H](CO)NC(=O)c1cc(N[C@@H](C)C(C)C)ccc1Cl 225625880 IEMCJFARPNPRSF-JSGCOSHPSA-N 324.852 3.463 30 40 DGEB C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 253617400 KPRGOTLNGIBVFL-AITFPPKLSA-N 302.414 3.058 30 40 DGEB in-vitro C(=N/n1cnnc1)\c1ccc(Sc2cccc3cccnc23)o1 58463 PEQJVJSKHIZOAS-AWQFTUOYSA-N 321.365 3.453 30 40 DGEB O=C(O)COc1ccc(/C=N/Cc2ccccc2)cc1Cl 59678441 DWDMQVHMJWZCEY-VCHYOVAHSA-N 303.745 3.423 30 40 DGEB O=C1C[C@H](c2ccccc2O)CC2=N[C@@H]3CCCC[C@@H]3NC=C12 59349340 HHRJZVIAWCVHMT-UHOFOFEASA-N 310.397 3.078 30 40 DGEB CC1=CC(=O)n2c(nc3ccccc32)/C1=N/Nc1ccccc1 104230356 RJXPEUIXWXOTJZ-HEHNFIMWSA-N 302.337 3.453 30 40 DGEB Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c1 514030 UIVLQHRJGMAQBT-UHFFFAOYSA-N 312.394 3.434 30 40 DGEB N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2 5725618 SDTCKLROTYTSPK-UHFFFAOYSA-N 306.387 3.082 30 40 DGEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OC 7008574 LVOAQBIYSHUPFW-WOJGMQOQSA-N 310.357 3.416 30 40 DGEB Cc1csc(SCC(=O)Nc2ccc(CC#N)cc2)n1 8279397 JZVULZNSBRBHBC-UHFFFAOYSA-N 303.412 3.248 30 40 DGEB N#Cc1c(NC[C@@H]2CCO[C@@H]2c2ccccc2)nc2ccccn12 97082547 AOLDACFKSKHIFF-MAUKXSAKSA-N 318.380 3.396 30 40 DGEB CN(C[C@@H](O)c1ccc(F)cc1)c1c(F)cc(C#N)cc1F 78650407 NGQHZMZJHNEFDY-OAHLLOKOSA-N 306.287 3.145 30 40 DGEB N#Cc1cccc(C(=O)NCc2cccc(Br)c2)c1 42353367 RGUYHZMJXQRYPW-UHFFFAOYSA-N 315.170 3.251 30 40 DGEB C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(Cl)c1 14607498 ISGUIRKKSYLEQH-PSLIRLAXSA-N 314.776 3.200 30 40 DGEB CCc1ccccc1/N=C1/NC(=O)/C(=C\c2cccn2C)S1 5376782 AFICCCIDLMVKLA-RVDMUPIBSA-N 311.410 3.479 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(C2CC2)cs1 26050883 DWLLYGJJDOWKLI-JTQLQIEISA-N 313.382 3.298 30 40 DGEB COc1ccccc1-c1noc(CNc2cccc(C#N)c2)n1 11253285 GADOJPMIYGTNDB-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB N#Cc1c(Cl)nsc1N1CCN(Cc2cccs2)CC1 51400856 SKOGFKIBRNCWIR-UHFFFAOYSA-N 324.862 3.052 30 40 DGEB C=CCNC(=O)[C@H](C)Sc1nccn1-c1ccc(C)cc1C 21604656 MGCNOUNULIDPIW-AWEZNQCLSA-N 315.442 3.272 30 40 DGEB CCn1nc(C)cc1C(=O)[C@@H](C#N)C(=O)c1ccc(C)cc1C 102707519 GVXCXRWZOFRMOM-HNNXBMFYSA-N 309.369 3.034 30 40 DGEB C=CCN(CC=C)C(=O)CSc1nc(-c2ccccc2)c[nH]1 12535081 HEXNUWPBFDCBIX-UHFFFAOYSA-N 313.426 3.369 30 40 DGEB Cc1nc(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3o2)cs1 58307374 OVMMUZYWRLPZES-SYTKJHMZSA-N 309.350 3.482 30 40 DGEB N#Cc1ccc(C(=O)N2CC3(CCCC3)c3ccccc32)nc1 95409202 QGKDCNIHGITOMU-UHFFFAOYSA-N 303.365 3.425 30 40 DGEB COc1ccsc1C(=O)N(CCC#N)c1ccc(F)cc1 79352528 UFXTZVMMJGTXAH-UHFFFAOYSA-N 304.346 3.456 30 40 DGEB CCO[C@](C)(C(=O)Nc1ccc(OC(C)C)cc1C#N)C1CC1 225836629 NKZCIWQKVFGYFK-SFHVURJKSA-N 316.401 3.489 30 40 DGEB O/C(=N\c1nncn1-c1ccccc1)c1scnc1C1CC1 96493747 OYRGYSVBGIIGDM-UHFFFAOYSA-N 311.370 3.238 30 40 DGEB Cc1cccc(N(CC(C)(C)C)C(=O)c2ccc(C#N)cn2)n1 585124695 NINUCSSONJJMCG-UHFFFAOYSA-N 308.385 3.350 30 40 DGEB CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(C)cc2O)c1O 254479305 QBBXXPGCMUMWIO-UHFFFAOYSA-N 316.313 3.464 30 40 DGEB CN(CC#CCNC(=O)Nc1cccs1)Cc1ccccc1 85470641 BFMXCTVHAJGIFN-UHFFFAOYSA-N 313.426 3.005 30 40 DGEB COc1c(Cl)ccc(B2OC(C)(C)C(C)(C)O2)c1Cl 642814737 UVVSJQYMQGNOKD-UHFFFAOYSA-N 302.994 3.301 30 40 DGEB C=CCN(CCc1ccccc1)C(=O)NCc1ccc(C)nc1 68399712 FMNIEFJZBXSMLF-UHFFFAOYSA-N 309.413 3.330 30 40 DGEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)cc2O)c1O 243482 QBBXXPGCMUMWIO-RQZCQDPDSA-N 316.313 3.464 30 40 DGEB C=CCNC(=S)Nc1ccc(OC(=O)NC(C)(C)C)cc1 5498838 FXUKKSCDGJOZKC-UHFFFAOYSA-N 307.419 3.046 30 40 DGEB COc1cc(/C=N/Nc2cc(Cl)ccc2[N+](=O)[O-])ccc1O 4694072 RBGKKOPJSLHUOO-LZYBPNLTSA-N 321.720 3.408 30 40 DGEB COc1ccc(C#N)cc1NC(=O)N[C@H]1CCOc2ccccc21 50108257 JIHBUUFIYMYYHN-AWEZNQCLSA-N 323.352 3.212 30 40 DGEB C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 968238 LOUPRKONTZGTKE-NSMLZSOPSA-N 324.424 3.173 30 40 DGEB in-vitro COC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N 536796 OEVFMFILPWISDE-UHFFFAOYSA-N 316.304 3.115 30 40 DGEB N#CC1(NC(=O)CSc2nc3ccccc3o2)CCCCC1 3327275 OTENKNXEDKPTAS-UHFFFAOYSA-N 315.398 3.263 30 40 DGEB C=CCNC(=O)[C@@H](C)OC(=O)c1sccc1-c1ccccc1 21603932 WONOBPOCIYUUDZ-GFCCVEGCSA-N 315.394 3.263 30 40 DGEB CCOc1ccc(NC(=O)[C@H](C#N)Cc2cccc(OC)c2)cc1 57525005 MRDBBMGAQNAKBO-HNNXBMFYSA-N 324.380 3.415 30 40 DGEB Cc1ccc(C(=O)/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)o1 58229822 LQIABUVNDRFFOU-GUOLPTJISA-N 300.310 3.336 30 40 DGEB N#Cc1cccc(C(=O)NCc2cccnc2OC2CCCC2)c1 62580788 OGMCRJPRBCRQNV-UHFFFAOYSA-N 321.380 3.205 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1O 13137628 ZKKWISYXRLTNAD-ZZXKWVIFSA-N 300.310 3.011 30 40 DGEB COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C)COc1ccccc1 89904077 FCPWILSJSWYAHH-RHSMWYFYSA-N 324.380 3.091 30 40 DGEB N#Cc1nc(-c2cccc(F)c2)oc1NCCCn1ccnc1 96346395 XHHMEUCFKUZZQJ-UHFFFAOYSA-N 311.320 3.051 30 40 DGEB COc1cc(/C=C2/Cc3ccccc3C2=O)c([N+](=O)[O-])cc1O 96930329 WIGGXKSDMYAGFT-GHXNOFRVSA-N 311.293 3.131 30 40 DGEB Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(CCC#N)n1 84104647 MGADTAJKVZVMCO-UHFFFAOYSA-N 322.290 3.376 30 40 DGEB C[C@H]1OCC[C@@H]1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101932 GOHHQIOICOEOEH-PEQKASONSA-N 316.445 3.122 30 40 DGEB C=C[C@@H](CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1 95442380 MZLKNKCEKLAHKX-LBPRGKRZSA-N 312.344 3.223 30 40 DGEB CCOc1ccc(Br)cc1/C=C1\C(=O)ON=C1C 33305056 YRUWXFSZZVOTBV-XFFZJAGNSA-N 310.147 3.164 30 40 DGEB CCCn1cc(NCc2cn(C)nc2-c2ccc(C#N)cc2)cn1 180307297 XYTOLSUMJCSBSY-UHFFFAOYSA-N 320.400 3.177 30 40 DGEB CC(=O)Nc1cc(C(=O)O[C@H]2CCCC[C@H]2C#N)ccc1F 78612147 YPZSXEPICKCXAV-WFASDCNBSA-N 304.321 3.023 30 40 DGEB Cc1cc(I)cc(C#N)c1OC(C)C 225287208 PFUTTZGVYLZYDH-UHFFFAOYSA-N 301.127 3.259 30 40 DGEB COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)c1 188332 BRLPPLGAUSSTPZ-KRWDZBQOSA-N 322.364 3.206 30 40 DGEB COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)c1 188325 BRLPPLGAUSSTPZ-QGZVFWFLSA-N 322.364 3.206 30 40 DGEB CC(=O)Nc1cc[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 2930611 SUKVUXFVBCHCRA-NSHDSACASA-O 303.769 3.030 30 40 DGEB CCC[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1 8520063 BNLYLKMSHJZEGZ-MRXNPFEDSA-N 314.410 3.378 30 40 DGEB C=CCN1[C@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2 100424510 YQDIISZSEKGREV-IRXDYDNUSA-N 305.466 3.190 30 40 DGEB O=C1Nc2ccccc2/C1=N/N=C/c1ccc(C(F)(F)F)cc1 3209840 QBKHLUBAHJDVJI-AWQFTUOYSA-N 317.270 3.481 30 40 DGEB N#Cc1ccc(NC2CCN(C(=O)c3ccoc3)CC2)c(F)c1 69453441 VJDXPYKPLKOEJC-UHFFFAOYSA-N 313.332 3.007 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N/O)C2=O 118921077 BSTPERJCWOMXPM-LQXLMYGISA-N 319.445 3.399 30 40 DGEB CN(CCOc1ccccc1Cl)C(=O)c1ccc(C#N)cc1 14197603 BVVZCPSBUPCSEO-UHFFFAOYSA-N 314.772 3.363 30 40 DGEB CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1 4671219 HYGFHCMHDKEVAK-UHFFFAOYSA-N 306.385 3.281 30 40 DGEB N#CCNC(=O)c1cccc(OCc2ccc(Cl)cc2)c1 69811033 NDMZBHOLNZEXPE-UHFFFAOYSA-N 300.745 3.172 30 40 DGEB CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(C#N)cc1 6601562 HLYPSWMSUXNXTM-UHFFFAOYSA-N 314.772 3.363 30 40 DGEB N#CCC[C@H](C#N)CSc1nnc(-c2ccc(F)cc2)o1 7203299 LUPQSJJAVOBMLG-SNVBAGLBSA-N 302.334 3.411 30 40 DGEB CC[C@@H](c1ccc(F)cc1)N(C)CCCc1n[nH]c(N)c1C#N 89943775 BULKZKHSNBFMJY-INIZCTEOSA-N 315.396 3.018 30 40 DGEB N#Cc1ccc(Cl)cc1NC(=O)COc1cccnc1Cl 72293317 GECHIEVYRJMOLL-UHFFFAOYSA-N 322.151 3.278 30 40 DGEB C=C(Cl)C[S@](=O)Cc1ccc(-n2nc(C)cc2C)cc1 97115180 PGXQIHMIUXFIAU-HXUWFJFHSA-N 308.834 3.490 30 40 DGEB C[C@H]1CCCC[C@@H]1NCC(=O)Nc1cc(Cl)ccc1C#N 95950746 KJCJMOQHMXRZRC-FZMZJTMJSA-N 305.809 3.318 30 40 DGEB Cc1ccc(C)c(/N=C\c2cn(CC(N)=O)c3ccccc23)c1 409385911 OJWRCCWUKLCEAB-FBHDLOMBSA-N 305.381 3.494 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 78657817 BJTRSQNTXNMURA-NEPJUHHUSA-N 301.795 3.138 30 40 DGEB C[C@@H](C[C@@H](O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1C#N 96483633 WHEXPIXKMHVEAL-IINYFYTJSA-N 317.370 3.452 30 40 DGEB CCCCCCCCCCOC(=O)N[C@@H]1CCS(=O)(=O)C1 17433861 DRWUDXYRAPUUFX-CQSZACIVSA-N 319.467 3.040 30 40 DGEB O=C(O)c1ccccc1N/N=C/c1ccc(N2CCCC2)cc1 36843905 WIGKWGNFILZUAD-CPNJWEJPSA-N 309.369 3.431 30 40 DGEB Cc1ccccc1OCc1nc(C#N)c(NCc2cccnc2)o1 200292 UFZQRVSOYGREHN-UHFFFAOYSA-N 320.352 3.441 30 40 DGEB N#CCSc1nnc(-c2ccccc2O)n1-c1ccccc1 4921824 XTDKDQARWZBEJY-UHFFFAOYSA-N 308.366 3.256 30 40 DGEB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C)[C@@H]2C=O)cc1 6477730 QGTOFYYWOQLNAR-ADEWGFFLSA-N 305.424 3.186 30 40 DGEB CC(=O)n1nc(/N=C(/C)O)nc1SCc1ccccc1Cl 59475071 FMNAGHAPEVMCTP-UHFFFAOYSA-N 324.793 3.492 30 40 DGEB CCc1ccc(C(=O)N2CCCN(c3ccccc3C#N)CC2)o1 46851493 BZWOGHBAHDXGAV-UHFFFAOYSA-N 323.396 3.066 30 40 DGEB Cc1ccccc1S(=O)(=O)/N=C(\O)c1ccc(Cl)cc1 46927871 XPYVBLDXVWQJNI-UHFFFAOYSA-N 309.774 3.342 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@]2(C)C3(C)C)cc1 100071383 DPXSCASCDWIKEX-PQAIUCPGSA-N 320.458 3.476 30 40 DGEB Cc1nc2n(n1)[C@H](c1ccccc1C)C1=C(C[C@H](C)CC1=O)N2 22608230 KRJDRJORGHUGGW-DYZYQPBXSA-N 308.385 3.163 30 40 DGEB N#Cc1ccc(Cl)cc1NC(=O)CSc1ccccn1 12601975 QXNZYLQCPSHJIE-UHFFFAOYSA-N 303.774 3.337 30 40 DGEB CCc1nnc(S)n1/N=C/c1c(Cl)cccc1Cl 5009664 XKLBUAVPQHIAPG-MKMNVTDBSA-N 301.202 3.318 30 40 DGEB N#C[C@H](C(=O)CSCc1ccncc1)c1nc2ccccc2o1 71803549 KHABTFFTHMZJJB-CYBMUJFWSA-N 323.377 3.332 30 40 DGEB Cn1c(Sc2nccnc2C#N)nc2cc(Cl)ccc21 95397037 PCEMHZFMLGUINQ-UHFFFAOYSA-N 301.762 3.040 30 40 DGEB C[C@@H](NC(=O)C1(C#N)CCCC1)c1ccc(-c2cncnc2)cc1 73252077 IAGYCOQAJAGUFK-CQSZACIVSA-N 320.396 3.405 30 40 DGEB C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(F)cc1 224908484 QBQMEJFWMZXSFR-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB Oc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)cc1 3238281 LDNUXQAVTCHVJV-CXUHLZMHSA-N 305.790 3.366 30 40 DGEB CC1=CC(=O)/C(=C/n2c(=S)sc3ccccc32)C(=O)O1 5499062 CUXQDMCYQKILPN-CLFYSBASSA-N 303.364 3.303 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2O)cc1 39216324 JGYYVILPBDGMNE-UXBLZVDNSA-N 314.337 3.314 30 40 DGEB C#CCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21 12371338 DSPGDWAYMRVKLX-UHFFFAOYSA-N 306.365 3.278 30 40 DGEB N#Cc1cccnc1N[C@@H]1CCCc2cn(CC(F)(F)F)nc21 96002491 JBCOGMVLEWLHAL-GFCCVEGCSA-N 321.306 3.202 30 40 DGEB C=CCSc1ccccc1NC(=O)N1CCN(CC)CC1 40104111 TVJWMFIJQDMOOT-UHFFFAOYSA-N 305.447 3.134 30 40 DGEB C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O 4024012 RPCXNBAEOGUYLZ-XRBJUCBZSA-N 304.430 3.090 30 40 DGEB biogenic COc1ccc(N2C(=O)CC[C@]2(C#N)c2ccc(OC)cc2)cc1 216871 CJSCCTSFRCHEDN-IBGZPJMESA-N 322.364 3.250 30 40 DGEB O=c1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)coc2ccccc12 4855215 WYRRLCAKWTYGOD-RQZCQDPDSA-N 309.281 3.147 30 40 DGEB N#Cc1cc(CN(C[C@@H]2CCCO2)[C@H]2CCSC2)ccc1F 108363552 SJKIBMATILFUHT-HOTGVXAUSA-N 320.433 3.184 30 40 DGEB CCOc1ccc(C(=O)OCc2ccccc2C#N)cc1OC 7006475 RPXXFSFDNIAWKE-UHFFFAOYSA-N 311.337 3.323 30 40 DGEB C/N=c1/scc(-c2ccccc2F)n1/N=C/c1ccccn1 102960240 FJXOEVZBHREBAZ-FETUWYAGSA-N 312.373 3.163 30 40 DGEB C(=C/c1ccccc1)\C=N\Nc1nn2cnnc2c2ccccc12 2219218 LPUOSXWXBKVSFO-YKIVCEQRSA-N 314.352 3.389 30 40 DGEB Cc1ccc(C[C@@H](C#N)Sc2nnnn2-c2ccccc2)cc1 12785950 RBJCNXDMLCGIEP-INIZCTEOSA-N 321.409 3.198 30 40 DGEB N#CCCN(CCC#N)C(=O)Cc1cc(Cl)ccc1Cl 65591062 NDTZAJHCSCVZOA-UHFFFAOYSA-N 310.184 3.192 30 40 DGEB O=C(/C=C/c1cccc(O)c1)c1cccc(N2CCCC2=O)c1 7350147 BBQYWNCKIYBMMN-MDZDMXLPSA-N 307.349 3.415 30 40 DGEB C=CCc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC 9366175 HJBPFJYHXDMQES-UHFFFAOYSA-N 318.398 3.450 30 40 DGEB Cc1cc(C#N)ccc1Oc1ccc(C(=O)N2CCOCC2)cc1 89591221 SEODXOPWHMETLN-UHFFFAOYSA-N 322.364 3.131 30 40 DGEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccco3)C2=O)s1 136340588 NBJCRTZWHJLDBK-QKJFNYBUSA-N 305.384 3.111 30 40 DGEB CCCO[C@@](C)(C(=O)Nc1ccc(OC)cc1C#N)C1CC1 225858430 IYXZHPDCQWVDDS-QGZVFWFLSA-N 302.374 3.101 30 40 DGEB CCCOc1ccc(NC(=O)C2(OC)CCCC2)c(C#N)c1 225804359 XRZRZEZIZFPWFM-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(OC)C2CC2)cc1C#N 225812565 XNLFUGWZIMISOE-QGZVFWFLSA-N 302.374 3.101 30 40 DGEB NC(=O)COc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1 139924121 GSNJOUBKGLYDGE-UFWORHAWSA-N 306.724 3.094 30 40 DGEB C=CCc1cc(C(=O)Nc2nnc(SC)s2)ccc1OC 223186946 OVDTVBBXIPGFTO-UHFFFAOYSA-N 321.427 3.249 30 40 DGEB COC(=O)c1c(F)c(F)c(F)c(F)c1OC(F)(F)C(F)F 627281270 HASQLASNXONBTN-UHFFFAOYSA-N 324.123 3.266 30 40 DGEB C=C(C)C[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O 5409489 IWAYHUXQWULHQH-ZBFHGGJFSA-N 315.413 3.158 30 40 DGEB Cc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12 548410 MDXZBXVQEXYNCM-RGVLZGJSSA-N 302.337 3.068 30 40 DGEB CC[C@H]1CCc2ccccc2N1CC(=O)N[C@](C)(C#N)C(C)C 106924521 LSEULYNICDPDBQ-QFBILLFUSA-N 313.445 3.272 30 40 DGEB C[C@H]1c2ccsc2CCN1CC(=O)Nc1cccc(C#N)c1 9501018 UECCQPMXEXGRTA-LBPRGKRZSA-N 311.410 3.178 30 40 DGEB N#CC1(COC(=O)c2cncc(-c3ccccc3)c2)CCOCC1 97056719 YFBBSEWDKAZFGZ-UHFFFAOYSA-N 322.364 3.226 30 40 DGEB CCS[C@@H]1CC[C@H](N[C@H](C(=O)OC)c2cccc(C#N)c2)C1 95409272 JIYVQWYAKBIDFZ-XHSDSOJGSA-N 318.442 3.036 30 40 DGEB CCCN/C(=N/Cc1cccs1)NCCc1csc(C)n1 75138407 ZRTDJVYAEBDBGI-UHFFFAOYSA-N 322.503 3.201 30 40 DGEB C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O 4214860 NYLSQMMWVJMFFO-XNTXBEAUSA-N 300.398 3.122 30 40 DGEB biogenic,in-vitro COC(=O)CN1C2=C(C=Nc3ccccc31)C(=O)CC(C)(C)C2 13637146 WGTSFRYGMLKTRI-UHFFFAOYSA-N 312.369 3.025 30 40 DGEB N#Cc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1 24940273 OSQMQGBZJAVPKR-UHFFFAOYSA-N 319.364 3.327 30 40 DGEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1ccc(O)cc1C 12461773 AKKQVQMWJBTELE-UHFFFAOYSA-N 318.398 3.228 30 40 DGEB Cc1nnc(Oc2ccc3c(C)cc(=O)oc3c2)c(C#N)c1C 24052772 KHDURUIZOUMFHE-UHFFFAOYSA-N 307.309 3.172 30 40 DGEB COc1ccc(-c2nc(CCNc3ncccc3C#N)co2)cc1 58329992 JWMONUGGQIPTHJ-UHFFFAOYSA-N 320.352 3.271 30 40 DGEB Cc1ccc(-c2nnc(SC[C@@H](C#N)CCC#N)n2C)cc1 14199401 SLAFPPKOMZJVGK-CYBMUJFWSA-N 311.414 3.326 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)c(OC)c1 9607651 WIPDDKOCRCLJSO-KRWDZBQOSA-N 310.353 3.153 30 40 DGEB CC[C@@H](NC(=O)NCC#Cc1ccccc1)c1c(C)noc1C 95441250 BSABFYDYNSOQSN-MRXNPFEDSA-N 311.385 3.093 30 40 DGEB N#C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 40267288 AHDNLDJFZJDLIC-HNNXBMFYSA-N 303.365 3.167 30 40 DGEB CC1(C)OB(c2c(F)ccc(Br)c2F)OC1(C)C 232793397 VXMXHIGXXVWUHO-UHFFFAOYSA-N 318.954 3.027 30 40 DGEB C[C@H]1CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C[C@H](C)O1 96346261 KUPXCJDQBRVMBU-WMHQRMGPSA-N 323.396 3.431 30 40 DGEB COCCC1(CNC(=O)c2cc(C#N)ccc2F)CCCC1 585107084 ODWOFSYSGRHHMP-UHFFFAOYSA-N 304.365 3.024 30 40 DGEB Cn1cnnc1S/C=C\C(=O)c1ccc(Br)cc1 16382653 UJGPSCZNARBOGL-SREVYHEPSA-N 324.203 3.066 30 40 DGEB C=C(C)[C@@H]1CC=C([C@@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)CC1 20086384 QWWZUQYUMMHBNI-ABAIWWIYSA-N 311.385 3.341 30 40 DGEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1 101231815 RGZUXFMWNFGHEO-GROYHEBESA-N 319.360 3.294 30 40 DGEB C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@@H]3C[C@@H]12 9360583 VMSHHLDIVCLEKR-KMOPNRPKSA-N 303.446 3.396 30 40 DGEB COC(=O)/C(OC1=CC(=O)C[C@H](c2cccs2)C1)=C(/C)O 112108168 DXZVDPQCERKQRZ-RSYJBZMQSA-N 308.355 3.058 30 40 DGEB N#C[C@]1(NC(=O)[C@@H]2C[C@@H]2c2ccc3ccccc3c2)CCSC1 107497742 ABFXOSUOBGRIGU-ZHALLVOQSA-N 322.433 3.459 30 40 DGEB N/C(=N\c1ccccc1)NC[C@@H](c1ccco1)N1CCCCC1 57752072 PXRPQJXZZFCZHN-INIZCTEOSA-N 312.417 3.043 30 40 DGEB N#Cc1cccnc1NC[C@@H]1CCCN(Cc2cccs2)C1 58222787 SKQNHAWNUAFRRQ-AWEZNQCLSA-N 312.442 3.339 30 40 DGEB N#CCCN(C(=S)NC(=O)c1ccccc1)c1ccccc1 2316055 HAXLZMUGQWGKLL-UHFFFAOYSA-N 309.394 3.122 30 40 DGEB CCc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CCC2 13327333 UQOAKVGXSSCCQJ-UHFFFAOYSA-N 301.371 3.220 30 40 DGEB Cc1oc(C)c(C(=O)N(C)C2(C#N)CCC2)c1Br 96500833 DDCIKJUKKAOBOU-UHFFFAOYSA-N 311.179 3.177 30 40 DGEB C[C@]1(C(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)CCCO1 95982259 VYALIDTXRWPLPX-BXUZGUMPSA-N 313.184 3.243 30 40 DGEB CC(=N\Nc1ccccc1)/C(=N\O)C(=O)Nc1ccccc1C 216874974 IQXFAZJJENJHLY-CIBLBRIJSA-N 310.357 3.252 30 40 DGEB COc1ccc(NC(=O)[C@H](C#N)Cc2cccc(OC)c2)cc1 49922142 ITGYJBJVMPBXLD-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB CO[C@](C)(C(=O)Nc1ccc(OC(C)C)cc1C#N)C1CC1 225812899 JCAMJBDBZMBQKH-KRWDZBQOSA-N 302.374 3.099 30 40 DGEB FC(F)(F)Oc1ccccc1C#CCO[C@@H]1CCCCO1 95633937 UDIUNWVWCXTNEI-CQSZACIVSA-N 300.276 3.480 30 40 DGEB O=[N+]([O-])c1ccc(Cl)cc1/C=N/N=C/c1ccccc1O 16919859 GAWDDXXURLKERJ-GONBZBRSSA-N 303.705 3.407 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(Br)cc1F 37845793 YWORGOLZBQXITK-VIFPVBQESA-N 313.170 3.210 30 40 DGEB N#Cc1c(NC(=O)CCCN2CCCCC2)sc2c1CCC2 2769204 OZAOTAOMBBCBCH-UHFFFAOYSA-N 317.458 3.313 30 40 DGEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 12560112 FJGZKIZYIBGMDF-KRWDZBQOSA-N 316.364 3.412 30 40 DGEB Cn1ncc2c1CC/C(=C/c1csc(-c3ccccn3)n1)C2=O 44027440 HJBDKMPYKXVWAU-FLIBITNWSA-N 322.393 3.151 30 40 DGEB COc1cc(C#N)ccc1OCc1cnn(-c2ccccc2)c1 12806223 CSQQWLCDJQXFMP-UHFFFAOYSA-N 305.337 3.332 30 40 DGEB CCOc1ccc2c(C)nc(NC(=N)/N=C(\O)CC)nc2c1 4023230 UNCNQHTUTDVGPJ-UHFFFAOYSA-N 301.350 3.050 30 40 DGEB biogenic C=CCNC(=O)N(CCc1ccccn1)Cc1ccc(F)cc1 65604550 WJFYYDVFGFPRFQ-UHFFFAOYSA-N 313.376 3.161 30 40 DGEB CCN(CCC#N)C(=O)Nc1ccc(F)c(-n2cccc2)c1 78586638 DQFWLBWDFLXIRN-UHFFFAOYSA-N 300.337 3.384 30 40 DGEB C=CCOCc1cncc2c1CCN(Cc1csc(C)n1)C2 96189359 VNQJWCNCOWCHRM-UHFFFAOYSA-N 315.442 3.107 30 40 DGEB C/C(=C\c1cnc(-c2ccco2)s1)c1nc(=O)c(C#N)c(C)[nH]1 579030638 CYLLCJSTYUJFRC-RMKNXTFCSA-N 324.365 3.227 30 40 DGEB CCOC(=O)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 51354280 AGOKOCYRYFAFBW-UHFFFAOYSA-N 309.325 3.379 30 40 DGEB COc1ccc(O[C@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1 10391046 NINCTRAUZRJXCJ-CYBMUJFWSA-N 310.353 3.167 30 40 DGEB C=CCN(CC=C)C(=O)CN(C)Cc1c(F)cccc1Cl 42364920 JTUKANHHILQSLE-UHFFFAOYSA-N 310.800 3.112 30 40 DGEB CCOc1ccc(NC(=O)[C@@H](C#N)Cc2ccccc2OC)cc1 57525001 WLJUCPSTLVOEGJ-OAHLLOKOSA-N 324.380 3.415 30 40 DGEB Cc1ccc(-c2noc([C@@H](C)N(C)C[C@@H](C)C#N)n2)cc1F 71824937 HACHKHCBGACECZ-CMPLNLGQSA-N 302.353 3.337 30 40 DGEB CC(C)(C)[C@@H](C#N)/N=C(\O)[C@@H]1CCN(c2ccc(F)cc2)C1=O 85439764 JMHOCEAITQGZQP-UONOGXRCSA-N 317.364 3.073 30 40 DGEB C=C(C)CN1CCC(N[C@H](C)c2ccc(OC)cc2OC)CC1 95967765 BUUGWSYYZCXXRA-OAHLLOKOSA-N 318.461 3.395 30 40 DGEB COc1ccc(/C=N\Nc2nccs2)cc1Br 31833835 CFKUUSOBHDZLKB-AUWJEWJLSA-N 312.192 3.360 30 40 DGEB COc1ccsc1C(=O)N[C@@H](C#N)c1ccc(F)cc1F 71908126 PQSDRRWIVXDRRK-NSHDSACASA-N 308.309 3.030 30 40 DGEB Cc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2 2601647 QZTCKOHOSODJKQ-HNNXBMFYSA-N 300.427 3.157 30 40 DGEB CC/N=C(/NCc1ccsc1)NCc1cc(C(C)C)no1 80880147 HZVDULZHFMDEEU-UHFFFAOYSA-N 306.435 3.115 30 40 DGEB COc1cc(C(=O)/C=C/c2ccc(OC)c(F)c2)ccc1O 7909572 VQCCPFVVJLOQPC-ZZXKWVIFSA-N 302.301 3.445 30 40 DGEB N#Cc1ccccc1OCC(=O)OCc1ccc(Cl)cc1 3246720 YSYGQUHANMYWPR-UHFFFAOYSA-N 301.729 3.334 30 40 DGEB CCOC(=O)/C(=N/O)C1=N[C@@]2(C)CCCC[C@@H]2c2ccccc21 4580144 BFADVJOJDVBMSX-YTSASOAYSA-N 314.385 3.299 30 40 DGEB C=CCCCCCCCCC(=O)NCCCN1CCOCC1 19908378 JOKGUMPLNNYVFN-UHFFFAOYSA-N 310.482 3.132 30 40 DGEB N#Cc1cc(NCCCOC2CCOCC2)nc2ccccc12 78339058 AJZHGLNWTCDNLD-UHFFFAOYSA-N 311.385 3.104 30 40 DGEB CC#CC(=O)NCc1csc(Cc2ccc(Cl)cc2)n1 1557704801 CETDEQJNOOZABY-UHFFFAOYSA-N 304.802 3.027 30 40 DGEB C=CCOc1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1 72538260 QSIPWGDOIJQVKH-UHFFFAOYSA-N 317.410 3.072 30 40 DGEB N#Cc1c(N)nc(SCc2ccccc2)nc1C(F)(F)F 225894426 CAPINTQQNXBLQT-UHFFFAOYSA-N 310.304 3.242 30 40 DGEB N/C(=N\c1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cn1 225236854 NCHCKBQYRALHBL-UHFFFAOYSA-N 307.313 3.201 30 40 DGEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(C)s2)O1 96056388 DPHQBOKDTYJFOC-DJIMGWMZSA-N 307.459 3.381 30 40 DGEB C[C@H](C1CC1)n1cc(NC(=O)NCC2CCC(C#N)CC2)cn1 520214118 PLPSIVQULPSZJB-IYXRBSQSSA-N 315.421 3.306 30 40 DGEB O=C1C=C/C(=N/c2cccc3c(/N=C4\C=CC(=O)O4)cccc23)O1 17747876 OOXMVNZKTMFECF-VBGLAJCLSA-N 318.288 3.126 30 40 DGEB in-vitro CCc1cc2c(N/N=C3\C(=O)Nc4ccccc43)ncnc2s1 100504508 OQQPZDNQXFRKLK-UHFFFAOYSA-N 323.381 3.022 30 40 DGEB CC(C)(C#N)C(=O)NCc1ccccc1OCc1ccccc1 55428324 LJKJYOCYNIZWCA-UHFFFAOYSA-N 308.381 3.432 30 40 DGEB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1ccc(C#N)cc1 12980546 MOAZRMXXCVCOAL-UHFFFAOYSA-N 312.344 3.368 30 40 DGEB C=CCNc1nc(C(=O)OCc2cccc(F)c2F)cs1 14197527 RRMIIHGENHDMMF-UHFFFAOYSA-N 310.325 3.376 30 40 DGEB CC(C)(C)CC(C)(C)NS(=O)(=O)Cc1ccc(C#N)cc1 14161749 GCUOJRRHYNTUSE-UHFFFAOYSA-N 308.447 3.192 30 40 DGEB Cc1nc(-n2cnc(C#N)n2)c2c(-c3ccccc3)csc2n1 14272249 TXROPJCOAWIRRF-UHFFFAOYSA-N 318.365 3.119 30 40 DGEB C#CCOc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1OC 4689519 RLMQHVJPVHIUIK-PTNGSMBKSA-N 305.333 3.200 30 40 DGEB Cc1cccc[n+]1CC(=O)OCC12CC3CC(CC(C3)C1)C2 4714714 GWYSGXNWABNXRJ-UHFFFAOYSA-N 300.422 3.042 30 40 DGEB C#CCOC1CCN(C(=O)[C@H](Cc2ccccc2)C(C)C)CC1 96416464 AXMAKKFTWSARMW-LJQANCHMSA-N 313.441 3.142 30 40 DGEB Cc1cc(C(=O)O[C@H](C)c2cccc(C#N)c2)c2cnn(C)c2n1 97039063 GNKHUEHIQQRFNL-GFCCVEGCSA-N 320.352 3.066 30 40 DGEB Cc1ccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c(C)c1 72331296 ZJSBVNMOQODELB-UHFFFAOYSA-N 319.408 3.138 30 40 DGEB Cc1c(-c2ccccc2)nc(NC[C@@H]2CCCO2)c(C#N)c1C#N 78550134 IOGOJDBGDAADPQ-HNNXBMFYSA-N 318.380 3.391 30 40 DGEB N#Cc1c(N)c(C(=O)c2ccc3c(c2)CCCC3)n2c1CCCC2 35326308 IIMZDCMMKHLRPK-UHFFFAOYSA-N 319.408 3.388 30 40 DGEB C=C(C)CN(CC)C(=O)[C@]12CCC(=O)N1c1ccccc1S2 58591472 YZIIJMYPGSYRTI-QGZVFWFLSA-N 316.426 3.040 30 40 DGEB COc1ccc([C@H]2C=C(c3ccccc3)NC(=O)[C@@H]2C#N)cc1 31841 DQGRVONWERQDFW-IAGOWNOFSA-N 304.349 3.089 30 40 DGEB CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 101026988 VAMLEPOOHUGMBL-ICFOKQHNSA-N 322.817 3.037 30 40 DGEB CCOc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1OC 935983 MHOQTNFHEOVGCB-RQZCQDPDSA-N 312.321 3.416 30 40 DGEB C[C@@H](C(=O)Nc1sccc1C#N)N1CCc2ccccc2C1 36389907 UJCYICFURZACTK-LBPRGKRZSA-N 311.410 3.005 30 40 DGEB CC[C@@H](C)Oc1ccccc1/C=N\n1cnc2ccccc2c1=O 408601987 MSEQMMVEWANCCB-LQFJMUIISA-N 321.380 3.456 30 40 DGEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccccc1 13303519 DDQUYAAJJUSUTM-UHFFFAOYSA-N 303.385 3.272 30 40 DGEB C[C@H](Nc1ccc(Cl)cc1Cl)/C(O)=N/c1ncn[nH]1 95351067 PJJIDHRJTWZXSP-LURJTMIESA-N 300.149 3.200 30 40 DGEB CC(C)(C)CCS(=O)(=O)/N=C(\O)Cc1ccc(F)cc1 79036954 XZMOFSQCYYLDTD-UHFFFAOYSA-N 301.383 3.091 30 40 DGEB N#Cc1ccc(N2CCC[C@@H](c3c[nH]c4ncccc34)C2)nc1 585132728 PPTXZRZVGUTGOR-CQSZACIVSA-N 303.369 3.214 30 40 DGEB Cc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)c1cccc(C#N)c1 252508173 XFJCLECCWRXOSD-LBPRGKRZSA-N 309.325 3.266 30 40 DGEB C=CCNc1nc(Nc2cccc(Cl)c2)c2cnn(C)c2n1 17148952 OQLHFEMLHSMDEY-UHFFFAOYSA-N 314.780 3.358 30 40 DGEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC 7890768 XXRFNMXRSSHSRJ-WOJGMQOQSA-N 314.341 3.238 30 40 DGEB CC(=O)c1cc(CCC(=O)OCc2ccccc2C#N)oc1C 29743670 UVNLZRHAHZYAFY-UHFFFAOYSA-N 311.337 3.338 30 40 DGEB Nc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O 3256205 MJPWBIVGSCBMIY-UHFFFAOYSA-N 306.365 3.280 30 40 DGEB C=CCSc1nnc(NC(=O)Cc2ccccc2F)s1 2628001 XSRFWNBFGMOWIA-UHFFFAOYSA-N 309.391 3.137 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1nc2ccccc2s1 102986686 BBOCSBOXDTVHMT-PKNBQFBNSA-N 322.345 3.394 30 40 DGEB N#CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 57637550 CTBBZZOHCBOOJU-UHFFFAOYSA-N 306.774 3.059 30 40 DGEB Cc1ccn2cc(CNc3ccc([N+](=O)[O-])cc3C#N)nc2c1 58149684 BKLFAQSRRKJFQI-UHFFFAOYSA-N 307.313 3.035 30 40 DGEB COc1ccc(-c2nnc(COc3cccc(C#N)c3)o2)cc1 44890465 NITSSDVSVUPPEG-UHFFFAOYSA-N 307.309 3.196 30 40 DGEB N#Cc1c(COc2cc(F)ccc2[N+](=O)[O-])cn2ccccc12 58391701 FBCCAXXPRRZICH-UHFFFAOYSA-N 311.272 3.437 30 40 DGEB C[C@H](C#N)CN(C)c1nc(-c2ccncc2)nc2ccccc12 48332738 QJVSOPCKDLVPKN-CYBMUJFWSA-N 303.369 3.288 30 40 DGEB CCCCCC[C@@]1(C)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 8327635 ZDFDLNHPUACDSQ-GOSISDBHSA-N 313.401 3.339 30 40 DGEB Cc1ccccc1CN(C)CCC(=O)Nc1sccc1C#N 8943074 OSLWTGWDDLXITG-UHFFFAOYSA-N 313.426 3.389 30 40 DGEB C#Cc1cccc(NC(=O)N(CCOC)Cc2ccc(C)o2)c1 84195428 BNHRKLSVZFSFBX-UHFFFAOYSA-N 312.369 3.250 30 40 DGEB C#CCN(C(=O)c1nc(C(C)C)ncc1Cl)C1CCCC1 84631217 PTLAEXYNTPRXLN-UHFFFAOYSA-N 305.809 3.271 30 40 DGEB CCC[C@@H](C#N)NC(=O)c1cccc(COc2ccc(C)nc2)c1 79310115 VOKGHBHFCVFKJV-KRWDZBQOSA-N 323.396 3.391 30 40 DGEB COc1cc(/C=N/Nc2ccc(C)cc2C)cc([N+](=O)[O-])c1O 34800077 YRBFZJSFHMMBJH-RQZCQDPDSA-N 315.329 3.372 30 40 DGEB N#CCc1ccc(NC(=S)NCCCOC2CCCC2)cc1 225619397 JBASNRLIBUMONF-UHFFFAOYSA-N 317.458 3.388 30 40 DGEB CC(C)C[C@@H](O)CNC(=O)Nc1ccc(C(C)(C)C#N)cc1 96420111 ZRMNWTYDGJANDO-OAHLLOKOSA-N 303.406 3.016 30 40 DGEB CC(C)(C)[C@@H](C#N)/N=C(\O)[C@H]1CCN(c2ccc(F)cc2)C1=O 85439768 JMHOCEAITQGZQP-ZIAGYGMSSA-N 317.364 3.073 30 40 DGEB N#CC1(NC(=O)COc2ccc(Cl)cc2Cl)CCCC1 5870414 BPUAFRLNJCXOAL-UHFFFAOYSA-N 313.184 3.325 30 40 DGEB N#Cc1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)nc1 14307525 OHGBIOGYZKHUCA-UHFFFAOYSA-N 303.369 3.214 30 40 DGEB [N-]=[N+]=N[C@@H]1CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16385857 MVPIBVLQPBLZQL-PGEKAQRJSA-N 305.254 3.134 30 40 DGEB N#Cc1cn(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 226361409 WTHZUMIKXKUSLZ-UHFFFAOYSA-N 305.293 3.304 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N[C@@H](C)c1ccccc1Cl 40161847 PNOBYZCQKNZJRV-GDZNZVCISA-N 321.852 3.434 30 40 DGEB CCCCCCCCNC(=O)C(=O)Nc1ccc(OC)cc1 100993450 ANNAYQGWHKCQJD-UHFFFAOYSA-N 306.406 3.110 30 40 DGEB C[C@H]1CCC/C(=C\Nc2ccc(N3CCOCC3)cc2)C1=O 105217776 HRVGQODAOMUALL-MRPLLJTBSA-N 300.402 3.208 30 40 DGEB CC(C)(C#N)C(=O)NCC(C)(C)c1cccc(Br)c1 58330767 JTUZTYWVUBYTGR-UHFFFAOYSA-N 323.234 3.393 30 40 DGEB N#Cc1ccc(O)c(NC(=O)c2cc3c(F)c(F)ccc3[nH]2)c1 95465927 CROIHNDDACKNST-UHFFFAOYSA-N 313.263 3.276 30 40 DGEB CN(CC#N)CC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 95947876 HDDXKKKNXZNDEX-UHFFFAOYSA-N 303.365 3.473 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2)c(OC)c1 49922155 DIKPLLUMFPPZPH-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB N#C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 225661938 HXKLOWPCSSYPHX-HRCADAONSA-N 317.797 3.419 30 40 DGEB COc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)c(C#N)c1 225808991 MRGUZDVHLGDQJX-YVEFUNNKSA-N 302.374 3.101 30 40 DGEB CN(C)/C=N/c1c(CO)c(-c2ccccc2)nn1-c1ccccc1 1564512 LRAVNLMEPICHJE-XSFVSMFZSA-N 320.396 3.253 30 40 DGEB N#Cc1cccc(CNCC2(N3CCSCC3)CCCC2)c1 30914557 YGPYAXALTNWRTE-UHFFFAOYSA-N 315.486 3.009 30 40 DGEB N#Cc1cccnc1NCc1ccc(N2CCSCC2)cc1 52428571 UEBXTNMURZATRP-UHFFFAOYSA-N 310.426 3.119 30 40 DGEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1cc2ccccc2s1 103277211 GSRQAMYAAMRZKP-GFCCVEGCSA-N 321.361 3.257 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1OC 6341176 OLYUYUJVNSXGGP-WEVVVXLNSA-N 312.321 3.298 30 40 DGEB COc1ccccc1NC(=S)N/N=C(\C)c1ccc(C#N)cc1 4879832 JCYDQASGDHJACW-UDWIEESQSA-N 324.409 3.277 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1 7135631 RTVGIOZDPXHSEP-DHZHZOJOSA-N 305.337 3.417 30 40 DGEB COc1ccc(NC(=O)C2(C#N)CCCC2)cc1Br 71900018 NEIZYCUUEKJROO-UHFFFAOYSA-N 323.190 3.480 30 40 DGEB CN(CC#N)C(=O)c1cc([N+](=O)[O-])ccc1SC1CCCC1 95450323 OEMSIHAVPGPUGF-UHFFFAOYSA-N 319.386 3.225 30 40 DGEB C[C@H](O/N=C(/N)c1ccsc1)c1nnc(-c2ccccc2)o1 95963311 BXBHYUJYVHRCFK-JTQLQIEISA-N 314.370 3.196 30 40 DGEB CCn1c(N/N=C/c2ccc3c(c2)OCO3)nc2ccccc21 408692211 HESIXNTVWGKJPM-VCHYOVAHSA-N 308.341 3.231 30 40 DGEB COc1cc(/C=N/c2ccc(Cl)cn2)c(O)c([N+](=O)[O-])c1 35189283 BPJGBPAEHYAPPJ-GIDUJCDVSA-N 307.693 3.108 30 40 DGEB C#CCOC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 226290936 OULKPVJPHKOMBE-UHFFFAOYSA-N 304.301 3.250 30 40 DGEB C#CCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@H]1CCCC[C@H]1C 226289589 LUSCCSDCSGCKDO-DOMZBBRYSA-N 316.357 3.375 30 40 DGEB N#Cc1ccc2c(c1)CN(C(=O)c1ccsc1)[C@@H]2c1cnco1 96086969 BYGWGQMVLRULRF-INIZCTEOSA-N 321.361 3.353 30 40 DGEB CCc1ccccc1OC/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53524714 PYSXXWDHNGOFOS-UHFFFAOYSA-N 323.356 3.096 30 40 DGEB CC[C@@]1(C)C=C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CC1 4273490 HGRJQWPZENFSJD-WUVIJCSQSA-N 306.431 3.396 30 40 DGEB CC1(C)Cc2c(ccc3ccccc23)C2=C(Cl)C(=O)C(=O)N21 5614240 ZQCDHGLXKPYXTQ-UHFFFAOYSA-N 311.768 3.493 30 40 DGEB N#Cc1ccc(NC(=O)COc2ccccc2F)cc1Cl 5104327 KZAJZQRSHURSQA-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)cc1 10514768 VEGBDQWUZZLLAT-UHFFFAOYSA-N 306.774 3.321 30 40 DGEB Cc1cccc(OCCCNC(=O)CCc2ccc(C#N)cc2)c1 10765173 MYGRLRFOSPKYGY-UHFFFAOYSA-N 322.408 3.385 30 40 DGEB N#Cc1cc(NC[C@@]2(O)CCSC2)nc2ccc(Cl)cc12 92664825 KUGDMWRIGWXEKB-HNNXBMFYSA-N 319.817 3.040 30 40 DGEB CC(=O)OCCn1cc(/C=C/C(=O)c2cc3ccccc3o2)cn1 71911270 GJCUVTIAUNJKJW-VOTSOKGWSA-N 324.336 3.089 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H](CCO)c1cccs1 72293851 KESLXRKGUMHCST-CYBMUJFWSA-N 303.343 3.064 30 40 DGEB CCO[C@H](C)C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101971 HERIGCUJLQJWBP-ZZFFKQLHSA-N 304.434 3.122 30 40 DGEB O=C1C[C@H](c2ccccc2O)CC2=N[C@H]3CCCC[C@H]3NC=C12 250187587 HHRJZVIAWCVHMT-WQVCFCJDSA-N 310.397 3.078 30 40 DGEB N=C(N)N/N=C(/N=N\c1ccccc1)c1cccc2cccnc12 5014609 TUDUDEOSTLBRDL-KDGLFENRSA-N 317.356 3.163 30 40 DGEB Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cl 5741078 AQQHECQYHKUJFZ-CXUHLZMHSA-N 305.790 3.366 30 40 DGEB C=CCNc1nnc(SCCOc2ccc(OC)cc2)s1 5782898 MOYFFYJDPOZMLZ-UHFFFAOYSA-N 323.443 3.316 30 40 DGEB O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 1430762 ZUWZTXURWORWLZ-NSHDSACASA-N 309.287 3.316 30 40 DGEB CC[C@H](C)NC(=O)CSc1nc2cc(C)ccc2cc1C#N 416727 FBFBMORXDRFVMQ-LBPRGKRZSA-N 313.426 3.422 30 40 DGEB C[C@@H](Oc1cccc(/C=C/C(=O)c2ccc(C#N)cc2)c1)C(=O)O 58244900 GPRTWIBJEBPKOL-UTSBKAFOSA-N 321.332 3.306 30 40 DGEB CC(C)(C#N)C(=O)Nc1ccc(Sc2nncs2)cc1 49317050 QSBDLLPZELBOMA-UHFFFAOYSA-N 304.400 3.178 30 40 DGEB Cc1ccsc1CN(C)[C@H](C)C(=O)Nc1sccc1C#N 14135380 KXARCOQMVAPPJJ-LLVKDONJSA-N 319.455 3.449 30 40 DGEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1cccc(Cl)c1 7305278 HMOOFPKSUXTSLI-NSHDSACASA-N 320.801 3.251 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 225812842 UGXBRBRMQMCORF-QGZVFWFLSA-N 302.374 3.101 30 40 DGEB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCC)c(C#N)c1 225839143 VDUOWWJJFFLLHA-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB C[C@@H](NC(=O)COc1ccccc1C#N)c1ccccc1Cl 4847022 XQUZZJLUBIGYMV-GFCCVEGCSA-N 314.772 3.468 30 40 DGEB CCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 34318 UFWCPPZHUZPDQI-NVXWUHKLSA-N 316.364 3.226 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2C(=O)c1ccnc2ccc(OC)cc12 83081 SRFCUPVBYYAMIL-KSMMKXTCSA-N 322.408 3.323 30 40 DGEB in-vitro CCOc1ccccc1[C@@H](O)C1=CC(=O)c2ccccc2C1=O 1688845 ADSZMMXDLQQAOC-LJQANCHMSA-N 308.333 3.124 30 40 DGEB C=C(Cl)CSc1nnc(-c2ccccc2)n1CCOC 32721564 XRJGAAXBYDPBBR-UHFFFAOYSA-N 309.822 3.436 30 40 DGEB Cc1noc(C)c1CC(=O)[C@@H](C#N)c1nc2ccccc2s1 41503162 ZFUDVTMXAJXWGS-GFCCVEGCSA-N 311.366 3.320 30 40 DGEB COc1ccc(Cn2c([C@@H](C)O)nc3ccccc32)cc1C#N 96007329 VAILKOLMKVCBRQ-GFCCVEGCSA-N 307.353 3.018 30 40 DGEB CC(C)n1cc(C#N)c(NC(=O)c2ccc3ccccc3n2)n1 84633151 BIDAMZDXZPTLGG-UHFFFAOYSA-N 305.341 3.136 30 40 DGEB CCN1c2cc(C)c(/C=N/NC(N)=S)cc2[C@@H](C)CC1(C)C 223572777 JOQHVWQLDSVGTO-NJDFMEINSA-N 318.490 3.274 30 40 DGEB CCOC(=O)[C@H](C)Sc1nc2ccc(OC)cc2cc1C#N 422034 XQTRTRQDYJEYHN-JTQLQIEISA-N 316.382 3.159 30 40 DGEB C[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 22197672 RLKZMMSVABUIKM-LBPRGKRZSA-N 317.458 3.169 30 40 DGEB C#CCNC(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1 57776624 BNCYGELOOJOPPK-QGZVFWFLSA-N 314.335 3.181 30 40 DGEB Clc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1 4279458 SCHIRLVTBLVPKI-GIJQJNRQSA-N 322.759 3.377 30 40 DGEB N#Cc1cccc(C(=O)OCCOc2ccc(Cl)cc2)c1 7395470 RYGWHFTZGWIFQR-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2c(Cl)cccc21 46085026 QNUNZYKYJHLHEH-SDXDJHTJSA-N 316.744 3.074 30 40 DGEB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC)cc1C#N 225842734 YACBEKLWCUXCMK-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB Cc1c(CCNc2ccc(Br)cc2C#N)cnn1C 96501546 CKAOUGWZHYJLAN-UHFFFAOYSA-N 319.206 3.017 30 40 DGEB CCCCCCCNC(=O)CCC(=O)NCc1ccccc1 98045202 ZKPXVBZRPDMOAJ-UHFFFAOYSA-N 304.434 3.170 30 40 DGEB COc1ccc(/C=C/C(=O)Nc2cccc(OCC#N)c2)cc1 40542410 JMDSAAJUOYDTLD-JXMROGBWSA-N 308.337 3.249 30 40 DGEB CCOC(=O)CSc1nc2c(C)c(C)ccc2cc1C#N 413500 QPGBMMNUNFBVOR-UHFFFAOYSA-N 300.383 3.379 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/[C@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 100508257 DDAXDTFFFWBTPX-FHXUTFISSA-N 304.306 3.337 30 40 DGEB N#Cc1cccnc1NCc1cccc(OC[C@@H]2CCCO2)c1 52453321 ZBWITIZUZHJWBZ-KRWDZBQOSA-N 309.369 3.123 30 40 DGEB Cc1ccc([C@H](O)C/N=C/c2c(O)ccc3ccccc23)cn1 3206918 GMXLQTFUCHPWMS-YBCYLVPRSA-N 306.365 3.401 30 40 DGEB COc1ccccc1-c1noc(COc2ccccc2C#N)n1 8429463 MBDTXCAJVTWGLV-UHFFFAOYSA-N 307.309 3.196 30 40 DGEB C[C@H](C#N)Sc1nnc(-c2ccncc2)n1Cc1ccccc1 6531536 ZMJOUSJWYWCICG-CYBMUJFWSA-N 321.409 3.393 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1cccc(Br)c1 409097827 OCXVIMZTGMIQRF-OVCLIPMQSA-N 321.134 3.198 30 40 DGEB COc1ccc(F)cc1C[S@](=O)Cc1ccc(C#N)cc1 83080214 HYAHCKZIPSFVRI-NRFANRHFSA-N 303.358 3.155 30 40 DGEB CCOC(=O)Nc1ccc(NCc2c(C)noc2C)cc1C#N 97051360 KCVFNBCJWSNODJ-UHFFFAOYSA-N 314.345 3.344 30 40 DGEB C#CCn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21 409073095 UXJNJPYRLZITEP-YBFXNURJSA-N 319.324 3.024 30 40 DGEB CC1=CC(=O)/C(=C(/C)Nc2cc(C)nn2C2CCCC2)C(=O)O1 227173518 ZFYKBUNSTPWYLF-FOWTUZBSSA-N 315.373 3.022 30 40 DGEB C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccn(-c2cccc(C#N)c2)n1 330683860 PJDXLOGRVYXMNM-ZIAGYGMSSA-N 308.385 3.147 30 40 DGEB CN(c1cccc(/N=C/c2ccccc2Cl)c1)S(C)(=O)=O 19855728 YUCYORKCFRRRLX-GZTJUZNOSA-N 322.817 3.486 30 40 DGEB COc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1[N+](=O)[O-] 226361651 BZWYIDYGFYPHDZ-UHFFFAOYSA-N 321.292 3.118 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CCC2=O 4063367 XRCFMDPVHKVRDJ-BGJMDTOESA-N 300.398 3.266 30 40 DGEB endogenous,in-man N#Cc1c(F)cccc1N1CCC[C@H](c2nnc3ccccn23)C1 40477531 TZCGWRDJECCUIZ-ZDUSSCGKSA-N 321.359 3.124 30 40 DGEB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@@H]2C=O)cc1 1452133 QGTOFYYWOQLNAR-ZMLRMANQSA-N 305.424 3.186 30 40 DGEB O=[N+]([O-])c1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@H]3C4)nc2c1 100965102 RSFUIKZZNBHTHD-XHZZSHGQSA-N 318.358 3.192 30 40 DGEB C/C(=N\c1ccccc1)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O 102850294 CDSZPMMTWNONAM-DDLUMYACSA-N 322.364 3.038 30 40 DGEB CC(=O)c1ccc(O[C@@H](C)C(=O)OCc2ccccc2C#N)cc1 18977863 MVYPGRWDCRNQHT-AWEZNQCLSA-N 323.348 3.272 30 40 DGEB C#CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccn1 68595895 QCZBQFHDKGYHKU-MRXNPFEDSA-N 310.309 3.220 30 40 DGEB CC(C)(C)Oc1ccc(NCC(=O)N[C@](C)(C#N)C2CC2)cc1 96427568 BIMDXDXCJICLDM-GOSISDBHSA-N 315.417 3.084 30 40 DGEB C=CCN(Cc1csc(-c2cnn(C)c2)n1)CC(F)(F)F 71900579 RMLIZQUXSVARAR-UHFFFAOYSA-N 316.352 3.094 30 40 DGEB C=CCOc1c(Br)cc(/C=C/[N+](=O)[O-])cc1OC 24863464 VUAANWMLFGORNX-SNAWJCMRSA-N 314.135 3.270 30 40 DGEB N#Cc1ncn(CCC(C#N)(c2ccccc2)c2ccccc2)n1 193066902 ANRMSOJUXPLFPR-UHFFFAOYSA-N 313.364 3.050 30 40 DGEB C=C(C)CN(C)C(=O)NC[C@H]1C[C@@H](C)N(Cc2ccccc2)C1 96497032 CCYGJWAUVXVKBF-SJLPKXTDSA-N 315.461 3.115 30 40 DGEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C\c1cccs1 96101536 PYLZXNLSGODOHS-WQLSENKSSA-N 302.380 3.345 30 40 DGEB CCO[C@@H](C)C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101969 HERIGCUJLQJWBP-IILDEKEXSA-N 304.434 3.122 30 40 DGEB N#CCC(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 90568492 DDGCLMQPAIQRMN-UHFFFAOYSA-N 301.733 3.166 30 40 DGEB Cc1cc(C)cc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)c1 256047246 LJMWYOFLBOPDMX-UHFFFAOYSA-N 317.396 3.392 30 40 DGEB N#Cc1nc(COc2ccccc2F)oc1N1CCCCC1 200356 RRALYNRPDYCJME-UHFFFAOYSA-N 301.321 3.255 30 40 DGEB CC[C@@](C)(C#CCN1CCCC[C@H]1c1cccnc1)OC(C)=O 61999474 ZENQODAVRHWOBM-OALUTQOASA-N 314.429 3.344 30 40 DGEB biogenic CC(C)c1nnc(NC(=O)N[C@H](C)c2ccc(C#N)cc2)s1 43696043 CMZOEQYVQJXIGJ-SNVBAGLBSA-N 315.402 3.416 30 40 DGEB CCC(CC)(CC(=O)Nc1sc(C)c(C)c1C#N)C(=O)O 10168268 HPWMNNGYAIZSPZ-UHFFFAOYSA-N 308.403 3.456 30 40 DGEB N#Cc1ccc(OCCOC(=O)c2cccc(Cl)c2)cc1 10648448 WLRBZIGGODWFBI-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB C=CCOC(=O)Nc1c(C(=O)OCC)[nH]c2ccc(F)cc12 2351530 GRTWKBBAPOHQTH-UHFFFAOYSA-N 306.293 3.218 30 40 DGEB c1ccc(OCCCON=C2CCC3(CC2)OCCO3)cc1 84556820 CUGJGXOLBRTLNQ-UHFFFAOYSA-N 305.374 3.145 30 40 DGEB CCCCCCCCNC(=O)C(=O)NCc1cccc(C)c1 408708192 VSMJGGHGOQMRSE-UHFFFAOYSA-N 304.434 3.088 30 40 DGEB COc1ccc(/C=C/C(=O)c2cc(NC(C)=O)ccc2O)cc1 32502238 IZGIBFAPGNMFRV-WEVVVXLNSA-N 311.337 3.255 30 40 DGEB C=CCN(CC=C)C(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1 72260055 JMFKNZOIEPGVOT-UHFFFAOYSA-N 309.291 3.396 30 40 DGEB COc1ccc([C@H](C#N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 66087416 ZQQDNWGVHOFHOE-INIZCTEOSA-N 318.292 3.002 30 40 DGEB N#Cc1cccnc1N1CCC[C@H](c2c[nH]c3ncccc23)C1 585132670 KMHHWTBWCLQNEL-AWEZNQCLSA-N 303.369 3.214 30 40 DGEB CCc1ccccc1-n1nc(C#N)c(N(C)C2CCCCC2)n1 256045945 BUYBLUHQYGPYSD-UHFFFAOYSA-N 309.417 3.470 30 40 DGEB COc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1OC 49916203 QPWZPBYORDFQOA-UHFFFAOYSA-N 306.321 3.219 30 40 DGEB O=C1C[C@H](c2cccs2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12 17025026 IWJDCNMNLSHXAS-KWCYVHTRSA-N 300.427 3.434 30 40 DGEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(C)o2)S1 8413664 YGQGZUMTUJHWKF-NTEUORMPSA-N 314.366 3.488 30 40 DGEB Cc1ccc2cc(C#N)c(SCC(=O)N3CCCC3)nc2c1 422302 VBLSGBKPAQBLEP-UHFFFAOYSA-N 311.410 3.129 30 40 DGEB N#CCN(CC#N)C(=O)Cc1coc2ccc3ccccc3c12 351947 WHKQCRCMWSJRIG-UHFFFAOYSA-N 303.321 3.004 30 40 DGEB CCOc1ccc(C(=O)/C=C2\Nc3ccccc3OC2=O)cc1 100496039 YJVWQKVORORATP-PTNGSMBKSA-N 309.321 3.183 30 40 DGEB CCn1cnnc1-c1cccc(NC(=O)c2cccc(C#N)c2)c1 25278471 BVFRJBVDHDYQNR-UHFFFAOYSA-N 317.352 3.089 30 40 DGEB C=CCNC(=O)CN1CCc2sccc2[C@H]1c1cccs1 35325937 BVLHQIHAMVZQGH-INIZCTEOSA-N 318.467 3.059 30 40 DGEB Cc1cccc(C(=O)/N=C(\N)Nc2nc3ccccc3s2)c1 18122485 CYNYOWAYAAKOMN-UHFFFAOYSA-N 310.382 3.172 30 40 DGEB C#CC(CC)(CC)NC(=O)CSc1nc2ccccc2o1 14085883 OJBTVEVTPBTNAS-UHFFFAOYSA-N 302.399 3.228 30 40 DGEB Cc1ccsc1CN(C)CCC(=O)Nc1sccc1C#N 8985044 PPFQQUCWDZBTRP-UHFFFAOYSA-N 319.455 3.450 30 40 DGEB Cc1cs/c(=N\CCc2ccccc2)n1/N=C/c1ccco1 5786070 GGEUWKQCSGWPSF-GVCMXSIQSA-N 311.410 3.477 30 40 DGEB N#Cc1cccc(OCc2ccoc2C(=O)NCC(F)(F)F)c1 71185157 HNHBSTCCHMHKBI-UHFFFAOYSA-N 324.258 3.022 30 40 DGEB Cn1cc(/C=C2\Cc3c(F)cc(Br)cc3C2=O)cn1 96292656 STMKJXZUOBEYNV-XNWCZRBMSA-N 321.149 3.144 30 40 DGEB C[C@@H](O)C(C)(C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 95456398 VPDWZSIDAHQSOB-CYBMUJFWSA-N 324.380 3.240 30 40 DGEB Cc1ccccc1N/C(N)=N\C[C@H](C)N1CCc2ccccc2C1 95948335 IKUVYHNCFOWBLN-INIZCTEOSA-N 322.456 3.168 30 40 DGEB S=C(NCCc1ccccc1)N/N=C\c1ccc(Cl)cc1 33342876 IHUVKWJPIXDUJR-UNOMPAQXSA-N 317.845 3.381 30 40 DGEB CN(Cc1nccn1CC(F)(F)F)c1ccc(C#N)cc1F 96458991 RMQCIXOEVMGVML-UHFFFAOYSA-N 312.270 3.093 30 40 DGEB CC(C)(C)n1ncc(C(O)=Nc2cn[nH]c2)c1C(F)(F)F 330504135 DLSOHGFZHMNTHL-UHFFFAOYSA-N 301.272 3.016 30 40 DGEB Cc1nc(/C=C/C(=O)[C@@H](C#N)c2nc3ccccc3o2)cs1 58307373 OVMMUZYWRLPZES-NNNHXZLVSA-N 309.350 3.482 30 40 DGEB CN1CCc2nc(SCc3ccccc3F)c(C#N)cc2C1 19597399 AYSYGINBUFHXJH-UHFFFAOYSA-N 313.401 3.373 30 40 DGEB CC1(C)OB(c2cc(F)c(F)cc2Br)OC1(C)C 206187882 YUTOIYRTZAPVLV-UHFFFAOYSA-N 318.954 3.027 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 1718070 YAPIGDWFNPNBAO-OQLLNIDSSA-N 301.258 3.054 30 40 DGEB Cc1ccc(C#N)c(N2CCC[C@@H](COc3nccs3)C2)n1 2298183934 PKOMIRGEJOWMSK-CYBMUJFWSA-N 314.414 3.014 30 40 DGEB COc1cc(C(=O)/C=C/c2csnn2)ccc1OC(F)F 45745734 CHRHLSWPSWTEAQ-ONEGZZNKSA-N 312.297 3.044 30 40 DGEB C=CCNC(=O)Cn1c(-c2ccc(F)cc2)nc2ccccc21 4127249 MKHQTSWQRHRRSP-UHFFFAOYSA-N 309.344 3.145 30 40 DGEB C=CCN1C(=S)SC(=O)/C1=C/c1cc(OC)cc(OC)c1 103630649 SUMPNAOXLPYDCK-JYRVWZFOSA-N 321.423 3.091 30 40 DGEB Cc1noc(C)c1CN(C)C(=O)Nc1ccc(C#N)c(Cl)c1 58859506 XOWYAWVFAJQSSW-UHFFFAOYSA-N 318.764 3.480 30 40 DGEB CN(c1ccccc1)c1ccc(/C=N/NC2=NC(=O)CS2)cc1 4608276 KNPMLVDDARNUSG-WOJGMQOQSA-N 324.409 3.007 30 40 DGEB N#Cc1cccc(NC(=O)CNc2ccc(Cl)cc2F)c1 7972656 GHIITYDZQZVVBV-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB O=C(COc1ccccc1/C=N\O)Nc1ccccc1Cl 409272825 SQLGOZLSXOEEPT-MFOYZWKCSA-N 304.733 3.166 30 40 DGEB C=CC[C@@H](CO)NC(=O)c1cc(N[C@H](C)C(C)C)ccc1Cl 225625826 IEMCJFARPNPRSF-OCCSQVGLSA-N 324.852 3.463 30 40 DGEB N#CCC1(COC(=O)c2cc3c(nc4sccn43)s2)CC1 96442782 GUNNZZJHZPDLIB-UHFFFAOYSA-N 317.395 3.461 30 40 DGEB C=CCSC1=C(C(=O)OCC)C(=O)n2c1cc1c2CCCC1 5716792 GQYRIGNMLKAZRF-UHFFFAOYSA-N 317.410 3.214 30 40 DGEB CN(c1cccc(/N=C/c2ccc(Cl)cc2)c1)S(C)(=O)=O 19855671 NARQJCINMSMWFA-GZTJUZNOSA-N 322.817 3.486 30 40 DGEB COC(=O)c1cc(C#C[Si](C)(C)C)c(NC(C)=O)cc1Cl 169873072 FZXWZWYHHCWLSP-UHFFFAOYSA-N 323.852 3.314 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(C(=O)O)cc1 100150000 KZZBKMOVGUWOME-YDDPGSGASA-N 321.336 3.126 30 40 DGEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(N2CCOCC2)cc1 409093964 BZNIQQBEXYXISA-DEDYPNTBSA-N 324.380 3.280 30 40 DGEB CC[C@H]1C2=C(CCCC2=O)Nc2[nH]n(-c3ccccc3)c(=O)c21 18195867 ZPIITDXIKFNKKV-LBPRGKRZSA-N 309.369 3.092 30 40 DGEB COc1ccc(Nc2c(C#N)c3c(c4nncn24)CCCC3)cc1 35323825 GNAPDLOUUPJHAL-UHFFFAOYSA-N 319.368 3.232 30 40 DGEB Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1ccc(O)cc1)C3=O 81091 PUNHAKJGHDPXAO-DHDCSXOGSA-N 320.300 3.423 30 40 DGEB CC1(C)OB(c2cc3cc[nH]c3cc2C(F)(F)F)OC1(C)C 606302450 PLRQSACXVPAPKD-UHFFFAOYSA-N 311.112 3.486 30 40 DGEB C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cccc(Cl)c21 100910323 FJCRCRFXQTWNRM-VKAVYKQESA-N 306.818 3.463 30 40 DGEB C[C@H](OCc1ccccc1)/C(O)=N/c1nc(-c2ccoc2)n[nH]1 50005765 BRUTWTISDZARPD-NSHDSACASA-N 312.329 3.258 30 40 DGEB Clc1ccccc1/C=N/Nc1nn2cnnc2c2ccccc12 1294891 DBBULIYTAHOTPR-GIJQJNRQSA-N 322.759 3.377 30 40 DGEB CC(=O)N1C(C)(C)CC(=NOC(=O)c2ccccc2)CC1(C)C 1399271 YERHCMPYBVWDSW-UHFFFAOYSA-N 316.401 3.399 30 40 DGEB C=CCN(C(=O)c1[nH]nc(C)c1Br)C1CCCC1 48968747 QZYGAAFKPWVLAI-UHFFFAOYSA-N 312.211 3.051 30 40 DGEB C/C(CSc1ccc(Cl)cc1)=N\Nc1cc[nH]c(=O)n1 13787154 NCSFDGIWQLDFSK-RQZCQDPDSA-N 308.794 3.003 30 40 DGEB N#CCOc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 18895572 TYVADGYRSUGXFX-UHFFFAOYSA-N 322.773 3.043 30 40 DGEB C=CCNc1nnc(SCc2cccc([N+](=O)[O-])c2)s1 8936099 GESZKMBFTQQVAK-UHFFFAOYSA-N 308.388 3.337 30 40 DGEB CCCCc1nc(OCCOC)c(C#N)c2c1COC(C)(C)C2 96114772 OTYRYTKDADIWKJ-UHFFFAOYSA-N 318.417 3.172 30 40 DGEB biogenic C#CCCCC(=O)N1CCCC[C@H]1CCC(=O)OC(C)(C)C 585087305 RSFLXYPYEYHEGI-HNNXBMFYSA-N 307.434 3.293 30 40 DGEB CC(=O)/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)CCN(C)C 5618469 GYPHYBSVOFRSNG-GXDHUFHOSA-N 313.319 3.199 30 40 DGEB N#CCSc1nnc(-c2ccccc2O)n1Cc1ccccc1 13123830 HJGPVUZFJSAAGR-UHFFFAOYSA-N 322.393 3.315 30 40 DGEB CC(=O)/C(=C\Nc1ccc(C)cc1)c1nnnn1-c1ccccc1 16292640 HOTRTDMNYVVLOS-SFQUDFHCSA-N 319.368 3.013 30 40 DGEB O=[N+]([O-])c1ccc(-c2nc(/C=N\N3CCCCC3)cs2)o1 17109377 QUWXPAMGCZPVGI-ZSOIEALJSA-N 306.347 3.131 30 40 DGEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OCC 208843080 AXODFWSBSNHTJN-IZZDOVSWSA-N 309.749 3.454 30 40 DGEB N#C[C@H](C(=O)c1ccc2c(c1)COC2)c1nc2ccccc2o1 50206461 SDJOAUDTOQPCHR-CQSZACIVSA-N 304.305 3.348 30 40 DGEB Clc1nc(Nc2ccccc2)sc1/C=N/n1cnnc1 2637076 YYAAPIOYLBLPAN-OMCISZLKSA-N 304.766 3.014 30 40 DGEB C[C@@H]1[C@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H](O)[C@@]12C 118928979 RYEZPKROXBMJEA-CPXYXGESSA-N 318.457 3.096 30 40 DGEB CCOC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21 2200875 OFFWIGFEUDBUQV-UZYVYHOESA-N 323.396 3.428 30 40 DGEB COc1ccccc1/C=C1\S/C(=N\C2CCCC2)NC1=O 3379125 HZXKPQWULCOVLA-UVTDQMKNSA-N 302.399 3.198 30 40 DGEB CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2 4350716 DGJOFBGEAYAWPU-UHFFFAOYSA-N 306.413 3.362 30 40 DGEB CCCSc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N 66087545 COENQNNEPZUFHJ-UHFFFAOYSA-N 322.393 3.140 30 40 DGEB Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1 6666851 OWDQJVKFDGEHCQ-UHFFFAOYSA-N 316.360 3.314 30 40 DGEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)Cc1ccccc1 8755881 IJDWJUGPXRADCB-INIZCTEOSA-N 313.445 3.192 30 40 DGEB CN(C)c1ncccc1NC(=O)c1cccc(SCC#N)c1 79024358 OJTJUGBSWXFZCN-UHFFFAOYSA-N 312.398 3.016 30 40 DGEB C[C@@H]1CCN(S(=O)(=O)CCCCC#N)[C@@H]1c1cccc(F)c1 80783968 IJIVXDSDVQTYKF-CJNGLKHVSA-N 324.421 3.232 30 40 DGEB N#Cc1ccccc1C[C@](O)(c1ccccc1)c1ccccn1 12939885 WUBKGPRADARSFF-FQEVSTJZSA-N 300.361 3.432 30 40 DGEB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C#N)cc2)c1 15132775 PUDIPEBGWDIRMU-LBPRGKRZSA-N 310.353 3.066 30 40 DGEB CCOc1ccc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc1 31854489 WHNGXRXMEPPJCV-CXUHLZMHSA-N 303.387 3.499 30 40 DGEB NC(=S)N/N=C/c1cc(Cl)ccc1OCc1ccccc1 4588094 XMZKCWDJNKRPAW-GIJQJNRQSA-N 319.817 3.086 30 40 DGEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(O)cc2)c1C 8078795 HIAKBPIPQHXXAM-JXMROGBWSA-N 313.353 3.410 30 40 DGEB CCc1ccc([C@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218647926 XTUASSYGRGTCIO-SQNIBIBYSA-N 314.406 3.004 30 40 DGEB NC(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 96129737 DSFQEGAJFQCGPZ-CAOOACKPSA-N 319.158 3.004 30 40 DGEB C=C(C)C[C@H](C)C(=O)NCc1nc(-c2ccccn2)cs1 585126306 VWNXTOSXNGUFOD-LBPRGKRZSA-N 301.415 3.424 30 40 DGEB N#CCc1ccc(NC(=O)COc2cccc(Cl)c2)cc1 5280827 BUUVGRALNKHRME-UHFFFAOYSA-N 300.745 3.424 30 40 DGEB COc1ccc(-c2nnc(S)n2/N=C\c2cccs2)cc1 4680461 TUOUSXIDTKJBOO-DHDCSXOGSA-N 316.411 3.186 30 40 DGEB N#C[C@H](C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1 1024271 DEGCHZWRRPNPST-NSHDSACASA-N 304.758 3.363 30 40 DGEB O=C(O)C(C(=O)[C@@H]1C[C@H]1c1ccccc1)=C1SCCS1 6940033 ZHNGWBFWEMYEET-WDEREUQCSA-N 306.408 3.135 30 40 DGEB CC(C)=CCOc1cccc(C(=O)N[C@]2(C#N)CCSC2)c1 76041418 QZZZZDWQKYXNQK-KRWDZBQOSA-N 316.426 3.161 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NCc1nnsc1Cl 72313915 ACBNLDTVFYPJKF-UHFFFAOYSA-N 308.794 3.462 30 40 DGEB CN1C2=C(C(=O)CCC2)C(c2ccccc2O)C2=C1CCCC2=O 409033487 LXHKUFZWLMJUFI-UHFFFAOYSA-N 323.392 3.435 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N1CCc2ccc(O)cc2C1 195544042 UVLFBTJJFHLTHA-UHFFFAOYSA-N 319.286 3.240 30 40 DGEB N#Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CCC2 344773 LDQCMCABLJFCTR-CAOOACKPSA-N 313.338 3.473 30 40 DGEB N#Cc1nc(Br)n(Cc2ccc(Cl)cc2)c1C#N 161344 TWNIVWNTOPVSCH-UHFFFAOYSA-N 321.565 3.091 30 40 DGEB C=C(CC/C=C(\C)CO)[C@H]1CC=C(COC(=O)C(C)C)[C@H](O)C1 2332243310 BDDPRVNTPOUYAC-NSCIGHAJSA-N 322.445 3.158 30 40 DGEB Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cccs1 198321 PKZKPHHFAOCEON-UHFFFAOYSA-N 309.394 3.199 30 40 DGEB Cc1ccc[n+](CC(=O)OCC23CC4CC(CC(C4)C2)C3)c1 4714713 COEZZCKLPWDUKF-UHFFFAOYSA-N 300.422 3.042 30 40 DGEB COc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCCO3)cc1 2791221 PBAWXPVLXPTCBW-CMDGGOBGSA-N 311.337 3.275 30 40 DGEB CC/N=c1/scc(-c2ccco2)n1/N=C/c1ccc(C#N)cc1 102924614 FQJWRRDFNKHKMX-MYVXQKSKSA-N 322.393 3.484 30 40 DGEB N#Cc1cccc(CNCc2ccccc2Cn2cccn2)c1 11100951 BQOABKQAMQHOGM-UHFFFAOYSA-N 302.381 3.093 30 40 DGEB Cc1cnc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)cn1 12774913 FKAAJEHIJYUZQD-UHFFFAOYSA-N 313.360 3.437 30 40 DGEB C/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccc(C)cc1 13923895 RQGKENZAVRKCNG-DEDYPNTBSA-N 316.368 3.422 30 40 DGEB N#Cc1ccsc1N1CC[C@H](Sc2ccccc2O)C1=O 83092112 NNCBAFKEMQYYKF-ZDUSSCGKSA-N 316.407 3.223 30 40 DGEB Cc1nc(C#N)c(NC[C@H](c2ccco2)N2CCCCC2)o1 27992886 HRBPWYVCXFPQKZ-CQSZACIVSA-N 300.362 3.087 30 40 DGEB COC(=O)c1ccc(/C=C2\CCc3cc(OC)ccc3C2=O)o1 98055508 RUBUOAYVZCMQTC-ZRDIBKRKSA-N 312.321 3.287 30 40 DGEB FC(F)(C[C@H]1CO1)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1 95708020 KVSHGEMJMXSNTB-OLQVQODUSA-N 314.172 3.105 30 40 DGEB in-vitro COc1cccc(/C=N\c2cccc(O)c2)c1O[C@H](C)C(=O)O 409222449 XEMBGTFHEKXOCN-IPHDDYSGSA-N 315.325 3.003 30 40 DGEB Cc1cccc2c(CC/C(O)=N/S(=O)(=O)CC3CC3)c[nH]c12 96442113 HSIQGLNFAJVGHH-UHFFFAOYSA-N 320.414 3.105 30 40 DGEB C[C@@H](Nc1ccc(C#N)cc1F)c1ccc(-n2cncn2)cc1 96453231 LZPHFUYDANTWLF-GFCCVEGCSA-N 307.332 3.451 30 40 DGEB CC[C@@H](CC#N)NCC(C)(C)C(=O)NCc1ccccc1Cl 583651864 UYAMOFVETPTBHY-AWEZNQCLSA-N 321.852 3.264 30 40 DGEB N#Cc1ccc(SCCS(=O)(=O)c2ccccc2)cc1 69775112 ONKUUFWGOIFSNP-UHFFFAOYSA-N 303.408 3.124 30 40 DGEB Cc1ccc(C#N)c(NC(=O)c2ccc(Br)cc2)n1 89626860 JBCHJHDUDPZQLG-UHFFFAOYSA-N 316.158 3.277 30 40 DGEB [N-]=[N+]=Nc1ccc(S(=O)(=O)/N=C(\O)c2ccccc2)cc1 17005307 IVNVIXIZJJEHLR-UHFFFAOYSA-N 302.315 3.322 30 40 DGEB O=C(OCCCF)OCC(F)(F)C(F)(F)C(F)(F)F 169795662 UQSHMYOTPVOLEO-UHFFFAOYSA-N 304.133 3.332 30 40 DGEB Cc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2)s1 100871580 KSHDOFKHFAVCBQ-GFCCVEGCSA-N 314.322 3.170 30 40 DGEB COc1ccc(OC)c(CCC(=O)N[C@@](C)(C#N)CC(C)C)c1 69658066 DLBAGKFEUSKEIT-GOSISDBHSA-N 318.417 3.081 30 40 DGEB N/C(=N\c1ccccc1)NC[C@H](c1ccco1)N1CCCCC1 57752077 PXRPQJXZZFCZHN-MRXNPFEDSA-N 312.417 3.043 30 40 DGEB COc1ccc(-c2nc(SC)nc(Cl)c2C#N)cc1OC 19651515 ZIMDCIHIQNKGBF-UHFFFAOYSA-N 321.789 3.408 30 40 DGEB C[C@H]1C[C@H](Nc2cccc(Oc3ccc(C#N)cc3)c2)C(=O)O1 79030697 FJISEVYAWWBIMQ-SJCJKPOMSA-N 308.337 3.466 30 40 DGEB N#Cc1csc(CNc2ccc(-n3cncn3)c(Cl)c2)c1 95428870 XHCVXJIZGAQPGX-UHFFFAOYSA-N 315.789 3.466 30 40 DGEB CC[C@@H](CC#N)NC(=O)c1c[nH]c2cc(Cl)c(OC)cc12 585089288 AWVGVAKPYSKVBJ-VIFPVBQESA-N 305.765 3.252 30 40 DGEB C=CCOc1ccc(NC(=O)COc2ccc(OC)cc2)cc1 14039195 SPIQJSLURFSGFV-UHFFFAOYSA-N 313.353 3.278 30 40 DGEB CC(C)=NOc1nc(-c2ccc(C)cc2)c(C#N)c(N)c1C#N 96336708 VDWXLCSWOKKBFH-UHFFFAOYSA-N 305.341 3.157 30 40 DGEB COc1cc(C#N)ccc1OCc1nc(Cc2ccccc2)no1 31646324 SDZKRUYWNJCBRE-UHFFFAOYSA-N 321.336 3.120 30 40 DGEB CC1(C)CC(=O)C=C(N2CCN(c3ccccc3F)CC2)C1 2539562 RAVZREZMAGPWDS-UHFFFAOYSA-N 302.393 3.221 30 40 DGEB CC(C)c1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1 25561529 OMIMXKPGTJJSQD-UHFFFAOYSA-N 316.368 3.340 30 40 DGEB C#CCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(C)C 12982358 FZBRGFVHKQIWRI-UHFFFAOYSA-N 301.777 3.012 30 40 DGEB Cc1ccc(CN(C)[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 7421304 YNKHLKOSRQMXFA-OAHLLOKOSA-N 307.397 3.326 30 40 DGEB C#CCOc1ccc(N(C)C(=O)CC2CCSCC2)cc1 95416917 ZFTMAOFUHBQQKV-UHFFFAOYSA-N 303.427 3.195 30 40 DGEB C#CCOC(=O)c1ccc(OC)c(OCc2ccccc2F)c1 216803829 DEPIORPAPSUCER-UHFFFAOYSA-N 314.312 3.203 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 195530748 LJOGKLAHLJHLSA-XGYYKPKNSA-N 312.413 3.266 30 40 DGEB CC(=O)[C@@H]1[C@H](C(C)C)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N12 13471586 HKIHEEQDLLDBIF-OKZBNKHCSA-N 305.381 3.165 30 40 DGEB COc1cc(/C=N/N=C/c2ccc(F)cc2)cc(OC)c1OC 1744065 GEMCABCPXHKJIM-ROUMAOROSA-N 316.332 3.305 30 40 DGEB CCCc1noc(CN(CC)Cc2ccc(C#N)cc2F)n1 40540158 KKVCTHPCQBZYDZ-UHFFFAOYSA-N 302.353 3.055 30 40 DGEB CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1CCCC2=O 67439 NNWDKRMVHVFPGU-HNNXBMFYSA-N 304.777 3.433 30 40 DGEB CCN(CC)[C@H](CNc1nnc(C)c(C)c1C#N)CC(C)C 29523549 FBPWMRYUSPOAOB-HNNXBMFYSA-N 303.454 3.134 30 40 DGEB C=CCc1c(C)nc2c(-c3ccc(OC)cc3)c(C)nn2c1O 101328608 WHFVZUTVNKUAJH-UHFFFAOYSA-N 309.369 3.456 30 40 DGEB COc1ccc(SCC(=O)Nc2ccc(CC#N)cc2)cc1 8126795 OYQGNTKAVLMFIJ-UHFFFAOYSA-N 312.394 3.492 30 40 DGEB C=CCNC(=O)Nc1cccc(COC[C@@H]2CCCCO2)c1 47626632 WQFRORBYBKPOHA-INIZCTEOSA-N 304.390 3.080 30 40 DGEB CCn1c(C(=O)Nc2cc(C)nn2CCC#N)cc2ccccc21 58244581 YGADYRBWEJGNNW-UHFFFAOYSA-N 321.384 3.332 30 40 DGEB COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 6166677 QDMCAXYWSRCAFC-HJPCULJESA-N 324.332 3.243 30 40 DGEB biogenic N#Cc1ccc(OCc2ccc(C(=O)NCC(F)(F)F)o2)cc1 69420649 WLDXNARABBLGGI-UHFFFAOYSA-N 324.258 3.022 30 40 DGEB C=CCSc1nnc(NC(=O)c2cccc(OC)c2)s1 6833924 MZZUATRSQZXASN-UHFFFAOYSA-N 307.400 3.077 30 40 DGEB COc1ccc2cc(CNC(=O)N(CCC#N)C3CC3)ccc2c1 72273219 AQCPANMZUYDSRZ-UHFFFAOYSA-N 323.396 3.436 30 40 DGEB C=C(Br)CNC(=O)[C@@H]1C[C@H]1c1ccc(C)s1 84205361 XBHPXQUFEGEYSZ-NXEZZACHSA-N 300.221 3.185 30 40 DGEB C#CCN(CC#C)C(=O)CCCOc1ccc(Cl)cc1Cl 72304667 OJCBHRZYKSRAOG-UHFFFAOYSA-N 324.207 3.247 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CC[C@@H]3CCC[C@H]2O3)c([N+](=O)[O-])c1 43761609 GPDMNACHBQVVGQ-DEQWBTDASA-N 320.305 3.002 30 40 DGEB N#Cc1cnccc1Oc1cccc(I)c1 399386709 QTHLHZBYUZFZAR-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB COC(=O)/C=C/C[C@@](C#N)(c1ccccc1)c1ccccc1C#N 3133342 WGFCOSMQTIBJGF-ACGJQVIASA-N 316.360 3.487 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2ccccc2OC)cc1 237164 RTCSZLWAOKVVGT-CQSZACIVSA-N 310.353 3.025 30 40 DGEB Cc1sc(NC(=O)COc2ccc(F)cc2)c(C#N)c1C 2638322 WFMUXZLQTIEYDI-UHFFFAOYSA-N 304.346 3.393 30 40 DGEB O=C1Nc2ccccc2/C1=N/Nc1ccc(Br)cc1 59147150 DEUYEVBXNJNHEG-UHFFFAOYSA-N 316.158 3.217 30 40 DGEB N#Cc1ccccc1COC(=O)c1ccc(C(F)(F)F)cn1 32903152 VBDBLSJWCKKZHI-UHFFFAOYSA-N 306.243 3.329 30 40 DGEB O=C1C=C/C(=N/Nc2cccc(OC(F)F)c2)c2cccnc21 102957610 DZRHCNDCDTUMCE-BKUYFWCQSA-N 315.279 3.252 30 40 DGEB C#CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O 981587 RCZVIUTUHGMFMA-FOWTUZBSSA-N 322.389 3.455 30 40 DGEB N#Cc1ccc(O[C@@H](C(=O)N2CCCC2)c2ccccc2)cc1 8130518 UQCAIRYTDVASLE-GOSISDBHSA-N 306.365 3.301 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1 38698562 OAGRADRMTJLGFP-UHFFFAOYSA-N 319.364 3.327 30 40 DGEB C#CC/N=C(\O)[C@@H](C#N)C(=O)CCc1ccc2ccccc2c1 64267456 PGRSJCVVKOFHDF-KRWDZBQOSA-N 304.349 3.071 30 40 DGEB Cc1nccn1-c1cc(CNc2ncc(C#N)cc2Cl)ccn1 69435096 TWMBYFSNRSCZMM-UHFFFAOYSA-N 324.775 3.108 30 40 DGEB CO[C@@](C)(C(=O)Nc1ccc(OCC(C)C)cc1C#N)C1CC1 225813063 CCDFAOWKFPOIDB-GOSISDBHSA-N 316.401 3.347 30 40 DGEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2ccccc2)C1 225867646 JIZYDKHLTJQHRG-HUUCEWRRSA-N 308.429 3.473 30 40 DGEB Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C(C)C 256055079 ZATHBCUGHYZVGE-UHFFFAOYSA-N 300.211 3.225 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(N(C)C)cc1 100193774 LDAOWEAZZSWVFD-JZQBQCRLSA-N 320.396 3.494 30 40 DGEB Cc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc1 2797741 XIHBNLUNXAQUDD-VXLYETTFSA-N 322.368 3.002 30 40 DGEB C=CCn1c(C)nnc1SCC(=O)Nc1ccc(CC)cc1 6653170 XPZQJIBXTVJJOM-UHFFFAOYSA-N 316.430 3.066 30 40 DGEB N#Cc1ccccc1NCc1ccccc1CN1CCOCC1 15553906 BXSKYNHVALXLLQ-UHFFFAOYSA-N 307.397 3.003 30 40 DGEB C[C@@H](SCC(=O)NCC#N)c1ccc(Cl)c(Cl)c1 96430228 PYAZFBUYPHBADW-MRVPVSSYSA-N 303.214 3.427 30 40 DGEB C=CCCC(=O)NCC1CCN(Cc2ccccc2F)CC1 71885787 JGDNYBBMJAAARZ-UHFFFAOYSA-N 304.409 3.120 30 40 DGEB CC(C)COc1c(I)cc(F)cc1C#N 225286090 XGPOCSQUDVLTOI-UHFFFAOYSA-N 319.117 3.337 30 40 DGEB CCOC(=O)/C(C)=N/N(C)c1cc(C(F)(F)F)cc(Cl)n1 91695049 OHYVKQZSOCFFED-CNHKJKLMSA-N 323.702 3.129 30 40 DGEB N#CCOc1cccc(CNC(=O)N2CCC[C@H]3CCC[C@H]32)c1 96440244 GNFALJUZYHKHRI-NVXWUHKLSA-N 313.401 3.063 30 40 DGEB N#C[C@@](Cc1ccccc1)(c1ccccc1)c1cc[n+]([O-])cc1 162188 ORHDREFCKKHOGM-FQEVSTJZSA-N 300.361 3.372 30 40 DGEB COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1O 4919619 CTCQKFMVJCBTET-QGMBQPNBSA-N 308.284 3.134 30 40 DGEB N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCC1 200335 VQQCXPKDYNLZIT-UHFFFAOYSA-N 303.749 3.379 30 40 DGEB COc1ccccc1NC(=O)CO/N=C(/C)c1cccs1 348289 UODKZDQIZCFXGF-BOPFTXTBSA-N 304.371 3.136 30 40 DGEB Cc1n[nH]c2c1[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 4864759 TXDQGBBBTIUCBD-INIZCTEOSA-N 308.385 3.314 30 40 DGEB CCc1n[nH]c(=S)n1/N=C/c1ccc(N(CC)CC)cc1 6473904 WSQSMLFXNBLUCS-LFIBNONCSA-N 303.435 3.231 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1O 7745383 AIULJLHNONVQQK-GORDUTHDSA-N 312.321 3.068 30 40 DGEB N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2ccccc2)c1 12921714 IWCKQNLMLJBOGY-KRWDZBQOSA-N 312.394 3.084 30 40 DGEB Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1 13701122 FDQQGKYETIJDPC-UHFFFAOYSA-N 302.337 3.305 30 40 DGEB C=CCn1nnc(NCc2ccc(-c3ccc(Cl)cc3)o2)n1 15356956 VMPVSSRKYKPYPL-UHFFFAOYSA-N 315.764 3.385 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)C[C@@H](c1ccccc1)C(F)(F)F 78411407 DJFLBWZXVATDCD-NSHDSACASA-N 323.336 3.417 30 40 DGEB CC(C)c1ccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1 85697703 WLKBGQHDJBMBOW-ZDUSSCGKSA-N 312.373 3.218 30 40 DGEB CCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1F 408706803 DODCDWJLHXVOPO-UHFFFAOYSA-N 312.360 3.380 30 40 DGEB CCOc1cc2c(cc1/C=N/c1ccc([N+](=O)[O-])cc1)OCO2 409086225 GNIQNSNRHMFFIW-RQZCQDPDSA-N 314.297 3.473 30 40 DGEB N#C[C@H]1CC[C@@H](NC(=O)N[C@@H]2CCCOc3cc(F)ccc32)C1 583448181 IRNBRQIZIIQESM-NJZAAPMLSA-N 317.364 3.031 30 40 DGEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Cc2ccccc21 4762393 NVIZRHIHQYSXQJ-GHRIWEEISA-N 305.377 3.346 30 40 DGEB C/C(=N/c1ccccc1)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O 102850292 CDSZPMMTWNONAM-DEFALTHMSA-N 322.364 3.038 30 40 DGEB C=CCN(CC=C)C(=O)c1ccc(NC(=O)NCC2CC2)cc1 56596880 WDNQPXBJOQRQSM-UHFFFAOYSA-N 313.401 3.032 30 40 DGEB CCCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 28616560 FLTGKISYYIWEIK-UHFFFAOYSA-N 305.790 3.464 30 40 DGEB N#CCSc1ccccc1NC(=O)COc1ccc(C#N)cc1 3363139 WVKWIEXHZRGXGG-UHFFFAOYSA-N 323.377 3.191 30 40 DGEB C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)NC1(C#N)CCC1 69451482 JVXZOYLETCFHHP-SNVBAGLBSA-N 312.291 3.035 30 40 DGEB N#Cc1ccc(COC(=O)c2cncn2-c2ccc(F)cc2)cc1 5266157 OWIIUVMOJSVPBL-UHFFFAOYSA-N 321.311 3.240 30 40 DGEB Cc1n[nH]c2c1[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 4864758 TXDQGBBBTIUCBD-MRXNPFEDSA-N 308.385 3.314 30 40 DGEB Cc1cc(NC(=O)N(C)CCC#N)cc(C)c1Br 192417790 OXDNXFVEXZWLFU-UHFFFAOYSA-N 310.195 3.443 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 225812823 UGXBRBRMQMCORF-KRWDZBQOSA-N 302.374 3.101 30 40 DGEB O=C[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 225635063 KYQFFJVSFRZRSP-BZUAXINKSA-N 320.797 3.095 30 40 DGEB COc1ccc(OC)c(C(C#N)c2cc(OC)ccc2OC)c1 261828164 BXTRWARXSBHKFY-UHFFFAOYSA-N 313.353 3.376 30 40 DGEB Cc1ccc(C)c(N/N=C(\C(N)=O)c2nc3ccccc3s2)c1 6189851 YPZFKBZVVJAXNX-RCCKNPSSSA-N 324.409 3.215 30 40 DGEB CC1=CC(=O)n2c(nc3ccccc32)/C1=N\Nc1ccccc1 17752280 RJXPEUIXWXOTJZ-FXBPSFAMSA-N 302.337 3.453 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2)cc1OC 237133 WTUKVEDSWJLEBO-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB CCOc1ccc([C@@H]2CCCCC[C@@H]2OS(C)(=O)=O)cc1 1725329 RNPDNIBETWPOQL-HOTGVXAUSA-N 312.431 3.478 30 40 DGEB Cc1c(/C=C/C(=O)c2ccc(Br)cc2)cnn1C 6921739 FQGNOKKHCLOCHC-VMPITWQZSA-N 305.175 3.387 30 40 DGEB COC(=O)c1sc(NC(=O)c2ccccc2F)c(C#N)c1C 478082 OEUDUYKFUQFDFJ-UHFFFAOYSA-N 318.329 3.106 30 40 DGEB COC(=O)c1sc(NC(=O)c2cccs2)c(C#N)c1C 3073750 IYHRBKVXDOQKGW-UHFFFAOYSA-N 306.368 3.029 30 40 DGEB CC(=O)Nc1cccc2c1CCN(c1cccc(F)c1C#N)C2 54125390 IYEXFGJJRZUJDV-UHFFFAOYSA-N 309.344 3.218 30 40 DGEB CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2 6755371 WTLXQYKLIMSRJP-UHFFFAOYSA-N 300.450 3.319 30 40 DGEB Cc1nc([C@@H]2CCCCCN2C(=O)c2sccc2C#N)no1 96001147 NNDVEZOZLFKZHE-LBPRGKRZSA-N 316.386 3.069 30 40 DGEB C[C@@H](C1CC1)N(CCC#N)C(=O)[C@H]1CSc2ccccc21 95398538 YDRKAUCBTRNPFG-WFASDCNBSA-N 300.427 3.417 30 40 DGEB CC(C)c1ocnc1C(=O)N[C@@](C)(C#N)CCc1ccccc1 95418102 FYVJKIFOCLLAPF-GOSISDBHSA-N 311.385 3.443 30 40 DGEB CCCSc1nc(N)c(C#N)c(COc2ccc(C)cc2)n1 223686388 XNHZIIRCWUNODX-UHFFFAOYSA-N 314.414 3.320 30 40 DGEB CCCSc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 223688387 VDGUPFZBZYWTFV-UHFFFAOYSA-N 318.377 3.151 30 40 DGEB Cc1ccccc1N/N=C1\C(=O)N(C2CSC2)c2ccccc21 223717986 SCQNXOZUCUJCKX-JZJYNLBNSA-N 323.421 3.273 30 40 DGEB CC(C)n1cnnc1C1CCN(c2ccc(F)cc2C#N)CC1 96496726 KIFCCTKELPEPQF-UHFFFAOYSA-N 313.380 3.254 30 40 DGEB CCNC(=N[C@H](CC1CCOCC1)c1ccccc1)NCC 97237155 UJYPKVCJYCCHNG-QGZVFWFLSA-N 303.450 3.119 30 40 DGEB COC(=O)CN1C2=C(Sc3ccccc31)C(=O)CC(C)(C)C2 13637393 IHVDQEYKKIPQJE-UHFFFAOYSA-N 317.410 3.372 30 40 DGEB COc1ccc2c(/C=N/Nc3ccc(C(=O)O)cc3)c[nH]c2c1 5576959 RXPCBVCAIOTJMB-VXLYETTFSA-N 309.325 3.321 30 40 DGEB N#Cc1ccnc(OCC2CCN(CCc3ccccc3)CC2)c1 1848823543 XVPFUAJOQIDUHU-UHFFFAOYSA-N 321.424 3.287 30 40 DGEB N#Cc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2cccnc2)cc1 40476673 VTXRACAMERXYIF-QZEKMECESA-N 303.365 3.330 30 40 DGEB C#CCNC(=O)c1sc(COc2ccc(Cl)cc2)nc1C 40012186 HSBQDALMCKUXRL-UHFFFAOYSA-N 320.801 3.047 30 40 DGEB COCCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N 20446630 LZFODQIRQZVMLB-VMPITWQZSA-N 301.321 3.304 30 40 DGEB N#C[C@@H](C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccccn1 51898262 HRKPQPAOWAQONP-GFCCVEGCSA-N 322.755 3.411 30 40 DGEB C=CCOc1ccc(-c2nonc2NC(=O)c2ccco2)cc1 12407986 OJSNHRTUXZINHK-UHFFFAOYSA-N 311.297 3.147 30 40 DGEB COc1cccc(-c2nc(CN(C)C[C@@H](C)C#N)cs2)c1 71824930 RUQPXIWWUASGQI-LBPRGKRZSA-N 301.415 3.410 30 40 DGEB CC[C@@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1 71904957 LPGRJAJXONEUQF-QGZVFWFLSA-N 314.433 3.139 30 40 DGEB C=CCNC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 38550489 PQZGJRRGQBVUKK-UHFFFAOYSA-N 319.386 3.135 30 40 DGEB O=C1C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C1(Cl)Cl 4078528 OGCXHDIKDLDDTC-UHFFFAOYSA-N 316.782 3.175 30 40 DGEB Cc1cc([C@@H]2CCCN2CCCOc2ccc(C#N)cc2)on1 52010713 QKVBIBSKUKHVTG-KRWDZBQOSA-N 311.385 3.461 30 40 DGEB Cc1ccc2nc(NCCNC(=O)CC(C)(C)C)c(C#N)cc2c1 20150324 FOLNQAZPVBMXSC-UHFFFAOYSA-N 324.428 3.379 30 40 DGEB N#Cc1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1 3320194 CTWQHTVOMFYEAF-UHFFFAOYSA-N 314.385 3.400 30 40 DGEB CCOc1ccc(/C=C2\S/C(=N\C)N(C)C2=O)cc1Cl 408783730 PYQZUPIDLRTWBZ-ZAPVNNSISA-N 310.806 3.271 30 40 DGEB CCC[C@@H]1C[C@@H](C(=O)N[C@@H](C#N)c2ccc(F)cc2F)CCO1 96002169 BSMDQUDWEZHAKJ-GHJWDPDVSA-N 322.355 3.241 30 40 DGEB COc1cc(C#N)ccc1OC[C@H](O)c1ccccc1Cl 95974883 CJTBFDXITFJCDP-AWEZNQCLSA-N 303.745 3.333 30 40 DGEB C[C@@]12CC[C@@H]3[C@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 253624622 PJMNEPMSGCRSRC-DLVLVSHXSA-N 300.398 3.266 30 40 DGEB Oc1ccccc1/C=N/n1cnnc1SCc1ccccc1 147648 ZUSVJDDUNVFKIZ-VCHYOVAHSA-N 310.382 3.158 30 40 DGEB O=C(Nc1nccs1)/C(O)=C/C(=O)c1cccc(Cl)c1 100692060 FWPBDNZTSMLSPY-XFFZJAGNSA-N 308.746 3.060 30 40 DGEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cccs2)cc1 7712858 ZQXXFRYUIFVUFB-MDZDMXLPSA-N 315.394 3.111 30 40 DGEB COc1ccc(/C=N/NCc2ccccc2Cl)cc1OC 8811343 ZQXIZGJAPXZOJO-VCHYOVAHSA-N 304.777 3.481 30 40 DGEB CC(C)(C)CC(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 2635491 CBZVOERQWTYDBI-UHFFFAOYSA-N 308.765 3.130 30 40 DGEB Cc1ccc2c(c1)N/C(=C/C(=O)c1sc(C)nc1C)C(=O)O2 100820646 SYCRHQJPOVWFPL-KPKJPENVSA-N 314.366 3.166 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3C[C@@H]2[C@H]2CCC[C@H]32)cc1 103055205 BJHBZRDDQMLIRC-NNQFCDLZSA-N 318.442 3.085 30 40 DGEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1cccnc1 16742098 ZPRJSRVYHLKOKY-UHFFFAOYSA-N 321.296 3.129 30 40 DGEB C/C=C/c1ccc(OCC(=O)[C@H](C#N)c2ccccn2)c(OC)c1 49456360 UEZMZLOVYDXKTC-YFCVBGDOSA-N 322.364 3.379 30 40 DGEB CCCCC[C@@H](C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5020322 NCOAHELVOMRBQC-GFCCVEGCSA-N 312.417 3.044 30 40 DGEB N#Cc1ccc(F)c(CSc2nnnn2C2CCCC2)c1 14158789 AVWVBQPZZTXMFL-UHFFFAOYSA-N 303.366 3.091 30 40 DGEB CC(C)(C#N)c1ccccc1COc1ccccc1OCCO 89620908 ONGSVADVCIJSRD-UHFFFAOYSA-N 311.381 3.438 30 40 DGEB CN(C)c1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2O)cc1 49538704 CJZMNTNCYYHKFO-WEVVVXLNSA-N 312.325 3.263 30 40 DGEB N=C1S/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)[C@H]1c1nccs1 137753636 YONBHCSRIAXZOB-COPVHWNLSA-N 321.339 3.062 30 40 DGEB CSC(=NC#N)SCn1c(=O)oc2cc(Cl)ccc21 252593834 BMUGILSXYDBILR-UHFFFAOYSA-N 313.791 3.139 30 40 DGEB Cc1cc(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1C#N 127057 KEAUERSPHGLFFU-UHFFFAOYSA-N 323.396 3.099 30 40 DGEB COCc1cc(CNc2ccc([N+](=O)[O-])c(C#N)c2)ccc1F 166503050 UBOUJUFIUIIRME-UHFFFAOYSA-N 315.304 3.364 30 40 DGEB Cc1cccc(OCCCSc2nc(O)nc(C)c2C#N)c1 32754564 PDRXJNSUBXCKCF-UHFFFAOYSA-N 315.398 3.232 30 40 DGEB COc1ccc(C#N)cc1NC(=O)N(C)Cc1cccc(C#N)c1 50108207 PRIOOYXRLMDNPA-UHFFFAOYSA-N 320.352 3.102 30 40 DGEB CC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCCCC1 101400479 REAFWTATCTWTBX-SAPNQHFASA-N 324.222 3.249 30 40 DGEB C[C@@H]1CCCCN1CCCOc1cc([N+](=O)[O-])ccc1C#N 4768939 BIFOCDVXNPGDQP-CYBMUJFWSA-N 303.362 3.110 30 40 DGEB CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1cccc(F)c1C#N 69621401 WXFKXAVFDNPSSV-DLBZAZTESA-N 315.392 3.067 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1 552311 SJWUSLOWPAJDIR-INIZCTEOSA-N 311.312 3.315 30 40 DGEB FC(F)(F)C(F)(F)c1nnc(C(F)(F)C(F)(F)F)o1 104384183 VQOIQMXVVLTDAI-UHFFFAOYSA-N 306.059 3.378 30 40 DGEB COCCOc1cccc(NC(=O)Nc2ccc(C#N)cc2)c1 57996824 BWZBUCWPJKYXCL-UHFFFAOYSA-N 311.341 3.227 30 40 DGEB COCCn1c(S[C@H](C)C#N)nnc1-c1ccc(Cl)cc1 3494159 BSGSPTJCHGXYNU-SNVBAGLBSA-N 322.821 3.249 30 40 DGEB CC(C)n1cc(/C=N\N2C(=O)CSC2=S)c2ccccc21 409330704 LECTUHKOGGKUBC-APSNUPSMSA-N 317.439 3.416 30 40 DGEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccccc1O 18254908 BDMJQKJZCQTWAO-NTEUORMPSA-N 314.341 3.423 30 40 DGEB N#Cc1c(NC(=O)NCCc2ccccc2)sc2c1CCC2 6719686 NKXPFQUARIVGGF-UHFFFAOYSA-N 311.410 3.473 30 40 DGEB Cc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(C)c1O 7333686 XPTJCBPKGUGIFL-HWKANZROSA-N 323.348 3.236 30 40 DGEB C=CCOCCCC(=O)Nc1csc(-c2ccccn2)n1 95997287 FJJFUFZNAFGBFQ-UHFFFAOYSA-N 303.387 3.126 30 40 DGEB N#C/C(=N\Nc1ccc2c(c1)OCO2)c1nc2ccccc2s1 4071540 UGWBXMJOJVBOIL-UDWIEESQSA-N 322.349 3.365 30 40 DGEB CCOC(=O)c1c(-c2ccccc2)oc(N)c(C#N)c1=S 16682977 LFDUUDZFYVXCEW-UHFFFAOYSA-N 300.339 3.307 30 40 DGEB C#CCOc1c(/C=N\c2cccc(C(=O)O)c2)cccc1OC 5527530 VIGMRWISQSCMJW-UNOMPAQXSA-N 309.321 3.156 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2[C@@H]1CC=CCC1 12323234 OTCFMFVWAFQUKJ-YGRLFVJLSA-N 314.389 3.275 30 40 DGEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)CCc2cc(O)ccc21 58166345 ZIOYXASAGHCGPT-KPKJPENVSA-N 311.293 3.219 30 40 DGEB C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OC)=C1C 8323747 JIJRDZNXJYDLNU-AWEZNQCLSA-N 320.776 3.039 30 40 DGEB CCOc1ccccc1/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21 12412420 NKNFAJMCSQQFFF-UHFFFAOYSA-N 311.297 3.066 30 40 DGEB CC(C)NC(=O)COc1ccc(/C=N\c2ccc(F)cc2)cc1 100087101 KQXSNAAOOQPLHJ-JAIQZWGSSA-N 314.360 3.480 30 40 DGEB CC(C)Cc1nc(C#N)c(NC[C@H](c2ccco2)N(C)C)o1 27664464 HHIIDELHROYNGI-CYBMUJFWSA-N 302.378 3.053 30 40 DGEB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@H](C)C#N)cc12 3433866 XRNNZHQGCLACQT-SNVBAGLBSA-N 311.366 3.464 30 40 DGEB CN(C(=O)COc1ccc(C#N)cc1)[C@H]1CCCc2ccccc21 8448748 GSGUWPVMWLKYHA-IBGZPJMESA-N 320.392 3.473 30 40 DGEB N#CC1(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 69815708 KNDJRYUDLJDOSY-UHFFFAOYSA-N 303.774 3.249 30 40 DGEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OC(C)C 4897752 CDRJYQZOLSHZDU-VCHYOVAHSA-N 314.389 3.335 30 40 DGEB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1C 7545496 ZKCUQTWXIYDSGP-CYBMUJFWSA-N 310.353 3.356 30 40 DGEB Cc1cc(Br)c2oc(C(=O)N[C@H](C)C#N)cc2c1 97082684 NHKXFCXQVDIOJP-MRVPVSSYSA-N 307.147 3.146 30 40 DGEB COc1cc2c(cc1/C=N\c1ccc(C(=O)O)cc1C)OCO2 409074263 SRZOFWSAOAGZQO-LSCVHKIXSA-N 313.309 3.181 30 40 DGEB C[C@@H]1C[C@@H](Nc2cccc(Oc3ccc(C#N)cc3)c2)C(=O)O1 79030702 FJISEVYAWWBIMQ-SJKOYZFVSA-N 308.337 3.466 30 40 DGEB COc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2)cc1O 5218093 WCFCUJHEHZOPLY-DAXSKMNVSA-N 314.337 3.314 30 40 DGEB CN(Cc1ccccc1)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 206101721 KBPNGVGRVHOVOC-UHFFFAOYSA-N 324.233 3.017 30 40 DGEB COc1cc(/C=N/c2cccc(C#N)c2)c([N+](=O)[O-])cc1OC 65771 WJBJMZKRCSRSAO-VCHYOVAHSA-N 311.297 3.234 30 40 DGEB N#CCn1cnc2c(-c3cccc(Cl)c3)csc2c1=O 23126536 AJIFTFNYJUQEHR-UHFFFAOYSA-N 301.758 3.302 30 40 DGEB C[C@]12C[C@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@@]2(C)O 118917873 BJYNFFFDYZKDTE-ZPNXQJJCSA-N 316.441 3.401 30 40 DGEB CCCCN(C[C@@H](O)COc1ccc(C#N)cc1)[C@@H](C)CC 6111142 DFLIOLBUTSRIFA-DOTOQJQBSA-N 304.434 3.199 30 40 DGEB CCCCOc1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1 4342256 JNNOCSDNMJIZKZ-RQZCQDPDSA-N 320.780 3.048 30 40 DGEB Cc1ccccc1Cn1cc(/C=N/NC(N)=S)c2ccccc21 409383860 LTQJBRLMSOWJGU-KEBDBYFISA-N 322.437 3.165 30 40 DGEB CC(=O)c1c(C)[nH]c(C(=O)CSc2ncccc2C#N)c1C 7051666 XOTWUVZHLCMWEX-UHFFFAOYSA-N 313.382 3.076 30 40 DGEB C=CCN(Cc1ccccc1F)C(=O)CCCC(=O)NCCC 69416398 NBQVTYYVUSLELP-UHFFFAOYSA-N 320.408 3.037 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1CCCCC[C@@H]1CO 79093308 UWIFVLCWLPBMJA-VXGBXAGGSA-N 313.323 3.325 30 40 DGEB CCNC(=S)N/N=C/c1ccc(OCC)c2ccccc12 6154281 JHLMQCOXQNOKIT-WOJGMQOQSA-N 301.415 3.056 30 40 DGEB CC(C)C/N=C(\S)N/N=C/C=C\c1ccc([N+](=O)[O-])cc1 5715455 JYKFFIAHJUWMSS-SEVRDVPZSA-N 306.391 3.125 30 40 DGEB Cc1ccc(/C=C2\C(=O)ON=C2c2ccc(N(C)C)cc2)cc1 12447473 MCEWUKVXVOUINY-ATVHPVEESA-N 306.365 3.406 30 40 DGEB C[C@@H](C#N)OC(=O)c1cc(-c2cccnc2)nc2ccccc12 23416258 DCMOQVXLAZTBCU-LBPRGKRZSA-N 303.321 3.366 30 40 DGEB CCc1ccccc1NC(=O)[C@@H](C#N)Cc1ccc(O)c(OC)c1 4616450 FBDHMCCPZMTQSM-OAHLLOKOSA-N 324.380 3.284 30 40 DGEB CC(=O)Nc1ccc(C)cc1OCCOc1ccccc1C#N 69591999 UWZXSAGCMDKADD-UHFFFAOYSA-N 310.353 3.283 30 40 DGEB N#Cc1ccc(C[S@](=O)c2ccc3c(c2)OCCCO3)cc1 78987511 IEDFFLYOBBEFEC-JOCHJYFZSA-N 313.378 3.027 30 40 DGEB CN(C)c1ccc(/C=N\NC(=S)Nc2ccc(F)cc2)cc1 38204259 XNSVKXZUVDXPAA-WQRHYEAKSA-N 316.405 3.212 30 40 DGEB C[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)[C@@H](O)c1ccc(F)cc1 195575323 OHZQRKYUYZAWRA-MGPLVRAMSA-N 315.304 3.140 30 40 DGEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccsc1)C2 96050000 INJUQSJFUYMKOH-QGZVFWFLSA-N 304.459 3.281 30 40 DGEB CCCN(CCC)c1nn(-c2ccc(OCC)cc2)nc1C#N 256046365 FMIGQFSHPCVXHG-UHFFFAOYSA-N 313.405 3.164 30 40 DGEB CCCCOc1cc(OC)cc(B2OC(C)(C)C(C)(C)O2)c1 2237365277 CDXGFXPSUSXMOQ-UHFFFAOYSA-N 306.211 3.173 30 40 DGEB N#Cc1ccccc1Cn1cnc2sc3c(c2c1=O)CCCC3 151870 KCXWEMWHFNJWAJ-UHFFFAOYSA-N 321.405 3.257 30 40 DGEB N#Cc1ccc(Oc2ccc(C(=O)NC[C@H]3CCCO3)cc2)cc1 4506670 BREZJACJHBFTFD-GOSISDBHSA-N 322.364 3.259 30 40 DGEB C=CCNc1oc(/C=C/c2ccc(OC)c(OC)c2)nc1C#N 8493396 ARSZZTSXNZRDFH-SOFGYWHQSA-N 311.341 3.332 30 40 DGEB CC[C@H]1c2ccsc2CCN1CC(=O)NC1(C#N)CCCC1 9450444 JTYQGZVLFACGBN-AWEZNQCLSA-N 317.458 3.010 30 40 DGEB N#Cc1ccc(CN2CCC(C(=O)Nc3ccccc3)CC2)cc1 9479197 DRLANVRLDYMQGT-UHFFFAOYSA-N 319.408 3.409 30 40 DGEB O=C(/C=C\c1cc(Br)ccc1O)c1cccnc1 35678867 WGDGKNUHKVNDRF-HYXAFXHYSA-N 304.143 3.446 30 40 DGEB CCN(CC)c1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1 59104804 RQNZGAHFVQJYOA-UGCQAGLLSA-N 303.431 3.065 30 40 DGEB C#CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 60714800 ZAFBSXKSXFWBPA-UHFFFAOYSA-N 305.673 3.298 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)c1cc2c(cc1O)CCCC2 65617624 XWEAKAKTBGSNAJ-UHFFFAOYSA-N 320.392 3.415 30 40 DGEB N#Cc1cccc(-c2nnc(CN3CCc4ccc(F)cc43)o2)c1 72583979 VSUGHECULFUGJQ-UHFFFAOYSA-N 320.327 3.310 30 40 DGEB C=CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1COc2ccccc21 79092904 JPHHFVNBYVFFSY-SFHVURJKSA-N 318.376 3.249 30 40 DGEB CC(C)(CCC#N)CN[C@H]1CCN(c2ncccc2Cl)C1 89761648 CXSKWWRBPDBALQ-ZDUSSCGKSA-N 306.841 3.233 30 40 DGEB CC(C)c1noc([C@@H](C)O/N=C2/CCOc3ccccc32)n1 95962696 ZWCHPRZJLSBRFQ-SHTJFRFBSA-N 301.346 3.457 30 40 DGEB CC1(C)OB(c2c(Cl)ccc([N+](=O)[O-])c2Cl)OC1(C)C 208394916 IITLLCXGZGDIAX-UHFFFAOYSA-N 317.965 3.201 30 40 DGEB CCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C#N 225810838 UDFLPPJGSYCPGR-UHFFFAOYSA-N 316.401 3.491 30 40 DGEB COc1cc(/C=N/c2ccc(F)cc2)ccc1O[C@@H](C)C(=O)O 409020361 OMHYOHAELKDKMP-VSMYLPJWSA-N 317.316 3.437 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(C)cc1 183914 MMRHGDQBGXEKHH-KRWDZBQOSA-N 323.348 3.190 30 40 DGEB COc1ccc(NC(=O)[C@H](C#N)C(=O)c2cscc2C)cc1 175114327 BCVYWQKCWPGDSA-CYBMUJFWSA-N 314.366 3.026 30 40 DGEB C=CCNC(=O)c1sc(=S)n(-c2ccc(C)cc2)c1N 28628021 IYAHJPSUAQIBGV-UHFFFAOYSA-N 305.428 3.075 30 40 DGEB C=CCn1c(C)c(/C=N/n2cnnc2SC)c2ccccc21 408812750 PMCVURFMGFDWEM-VCHYOVAHSA-N 311.414 3.331 30 40 DGEB C[C@H]([C@H](O)c1ccccc1)N(C)[C@H](C#N)c1ccc(N(C)C)cc1 20611751 RRPOCDAPMNTDOP-YSGRDPCXSA-N 323.440 3.371 30 40 DGEB biogenic CCOc1cccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c1O 4921289 RUYYBTJEGILLMD-MHWRWJLKSA-N 301.302 3.145 30 40 DGEB CCn1nc(C)c(/N=C/c2ccc(OC)c([N+](=O)[O-])c2)c1C 408976849 SPRCJJOMCWRGIH-CXUHLZMHSA-N 302.334 3.187 30 40 DGEB Cc1ccccc1-c1cc(N2CCOCC2)nc(Cl)c1C#N 38213923 QWLSLHLQSZFTHN-UHFFFAOYSA-N 313.788 3.419 30 40 DGEB C[C@H](C#N)CN(C)c1ncc2scc(Br)c2n1 521396774 HCPMWBWUAYZCCU-SSDOTTSWSA-N 311.208 3.050 30 40 DGEB CNC(=O)c1ccc(COc2nc(C(C)(C)C)ccc2C#N)cc1 585118613 VVGUBYHAOIYTJO-UHFFFAOYSA-N 323.396 3.189 30 40 DGEB C[C@H]1CCCC[C@H]1/C=C(/C(=O)C(C)(CF)CF)n1cncn1 255188333 JKPJJBQQEUMOBS-JNCUSGHUSA-N 311.376 3.460 30 40 DGEB C=CCOc1ccc(Cl)cc1C(=O)NCc1c(C)n[nH]c1C 12196282 LYZQHQVJUPXWDN-UHFFFAOYSA-N 319.792 3.175 30 40 DGEB Clc1ccccc1/C=N\N1CCN(Cc2ccccc2)CC1 12489529 LSJRRRNUMMUDPM-ZHZULCJRSA-N 313.832 3.492 30 40 DGEB COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1 4474865 BNBSOCAORFNVIN-OVCLIPMQSA-N 304.400 3.191 30 40 DGEB Cc1ccc(C)c(S(=O)(=O)/N=C(\c2ccccc2)N(C)C)c1 100307121 SVCGCXGJXOGHDG-ISLYRVAYSA-N 316.426 3.001 30 40 DGEB CCCCCCCCCCCn1cnc2c(=O)[nH]c(N)nc21 1652236 QUOXNHNPDLKNBS-UHFFFAOYSA-N 305.426 3.233 30 40 DGEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1O 72003509 SNFLGJBNKCPEGT-QGZVFWFLSA-N 310.353 3.306 30 40 DGEB CN1C2=C(C(=O)CCC2)C(c2cccc(O)c2)C2=C1CCCC2=O 780218 HOLYLSVORQVJKY-UHFFFAOYSA-N 323.392 3.435 30 40 DGEB CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 6257114 VATPVZNYYXYYPL-QGZVFWFLSA-N 308.385 3.424 30 40 DGEB CCN(CCC#N)c1ccc(CNC2CCC(O)CC2)c(C)c1 8165952 UGQRSTCTSPXFMD-UHFFFAOYSA-N 315.461 3.128 30 40 DGEB CC(C)n1cc2c(n1)[C@H](NC(=O)C1(C#N)CCCC1)CCC2 96002846 NCZHVTGFVXNNTM-CQSZACIVSA-N 300.406 3.042 30 40 DGEB C[C@H](NCc1nnc(C2CC2)n1C1CC1)c1cccc(C#N)c1 97084070 XORHCEKRBPBCFV-LBPRGKRZSA-N 307.401 3.213 30 40 DGEB N#CCc1ccc(NC2CCN(Cc3ccncc3)CC2)cc1 97139339 ITNSWLNMJNGBBR-UHFFFAOYSA-N 306.413 3.224 30 40 DGEB C#CCOc1cccc([C@H](C)NC(=O)c2ncoc2C(C)C)c1 95394723 NONOIYRZPGCTHO-ZDUSSCGKSA-N 312.369 3.301 30 40 DGEB Cc1ccc(NC(=O)COc2ccc(/C=N\O)cc2)cc1Cl 409269689 LRJWBLLTYNTAFB-NVMNQCDNSA-N 318.760 3.474 30 40 DGEB C#CCN1C(=O)S/C(=C/c2cc(C)n(C(C)C)c2C)C1=O 409044373 BQNOWESNQDAJEK-NTEUORMPSA-N 302.399 3.355 30 40 DGEB COC(=O)c1cccc(/N=C\c2ccc(N3CCOCC3)cc2)c1 409105638 NQYONLWSJGBRBL-ZHZULCJRSA-N 324.380 3.060 30 40 DGEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)c(C#N)c1 225822052 MKJCIFPAGJFHOC-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB Cc1ccc(N/N=C(\C=O)C(=O)c2ccc(Cl)cc2)cc1 96190163 OYDUQZJWGLUISR-XDJHFCHBSA-N 300.745 3.498 30 40 DGEB C=CCN(Cc1cccc(C#N)c1)Cc1noc(C(C)(C)C)n1 63300141 ZTTGXODGUPAFCS-UHFFFAOYSA-N 310.401 3.427 30 40 DGEB COc1cc(/C=N/c2ccc3c(c2)OCO3)cc(OC)c1OC 17722866 LMCCUEZRSJXOHE-GIJQJNRQSA-N 315.325 3.192 30 40 DGEB Cc1cccc(N/N=C2\Sc3ccccc3C2=O)c1C(=O)O 100930313 AWAOQYULFBVDIN-SDXDJHTJSA-N 312.350 3.407 30 40 DGEB CC(=O)c1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 95826 RBXCNTAWOUJFBZ-CAOOACKPSA-N 312.281 3.277 30 40 DGEB C=CCn1c(C)cs/c1=N/c1ccc(C(=O)OCC)cc1 102938710 IQIXMAVKRCRVRE-WUKNDPDISA-N 302.399 3.453 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCCC3)o2)cc1 59138174 UFHVHIMIGSOFSL-LFIBNONCSA-N 300.318 3.234 30 40 DGEB COc1cc(C(=O)/C=C/c2ccsc2)ccc1S(C)(=O)=O 57809913 XLTGSAOHNRUFGO-HWKANZROSA-N 322.407 3.056 30 40 DGEB COc1ccc([N+](=O)[O-])cc1/C=N/OCc1ccccc1C#N 408593608 CAELHNDEMXJRHB-VCHYOVAHSA-N 311.297 3.026 30 40 DGEB N#C[C@]1(NC(=O)C[C@H]2CCCc3ccccc32)CCSC1 72273261 SLHDCKWMSFRXIJ-RHSMWYFYSA-N 300.427 3.012 30 40 DGEB C=CCCC(=O)Nc1ccc(CN2CCOCC2)c(Cl)c1 97086332 RILHRVKKXDIKHR-UHFFFAOYSA-N 308.809 3.077 30 40 DGEB CS[C@H]1CC[C@H](N(C)CCC(=O)Nc2ccccc2C#N)C1 72776982 FALMGYAFFSLWQA-GJZGRUSLSA-N 317.458 3.103 30 40 DGEB Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] 408908322 BRADFBDWWIJWJF-DHDCSXOGSA-N 300.274 3.257 30 40 DGEB Cc1ncc(C/N=C(/O)c2cccc(Cn3ccnc3)c2)s1 330032590 PMVXZTIKAXYWSG-UHFFFAOYSA-N 312.398 3.201 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21C 1570003480 KVMRIEZOPAIGOB-MXURRZRCSA-N 300.442 3.284 30 40 DGEB C=CCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2CC1=O 5385148 TUMMFTBRTOFPNA-GDBMZVCRSA-N 315.413 3.158 30 40 DGEB CC(C)[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1cccs1 12767361 PRSUOHBVXVOFCG-HNNXBMFYSA-N 320.439 3.295 30 40 DGEB N#Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1 6639722 RZTYMEBQGALXDY-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB COc1ccc(CCNc2nc(C)cc(C)c2C#N)cc1OC 20573719 VUPLCVCTWMWBMJ-UHFFFAOYSA-N 311.385 3.242 30 40 DGEB CCCCS(=O)(=O)c1cc(OCC(F)(F)F)ccc1C#N 4689442 FDYJEYNABSKGRL-UHFFFAOYSA-N 321.320 3.073 30 40 DGEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H]1c1ccccc1 12819761 ORIYSBYCAZNKFF-MRXNPFEDSA-N 312.394 3.084 30 40 DGEB CO/C(O)=N/c1nnc(-c2ccc(Br)cc2)s1 17206096 XUEGKPBTHNYQEV-UHFFFAOYSA-N 314.164 3.160 30 40 DGEB Cc1cccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1 4599731 VCVQVUNSYLSEHV-UHFFFAOYSA-N 302.761 3.320 30 40 DGEB FC(F)(F)c1ccccc1NC(=S)N/N=C/c1ccccn1 5559406 ODDZDKMMTMVMSJ-DJKKODMXSA-N 324.331 3.421 30 40 DGEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2CCC(C)CC2)n1 9155059 YTYTWKBGVGMMSP-AWEZNQCLSA-N 317.458 3.309 30 40 DGEB N#Cc1cccc(CNC[C@H](O)c2ccccc2C(F)(F)F)c1 71832865 PEFLNOWRBSLYQL-INIZCTEOSA-N 320.314 3.400 30 40 DGEB CC(C)Cn1cc(C(=O)N(CC#N)C2CCCCCC2)cn1 96500819 XSEYJYPRIVJNID-UHFFFAOYSA-N 302.422 3.228 30 40 DGEB N#Cc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 9691769 RGGNWDZUQZVQRL-IBGZPJMESA-N 319.408 3.125 30 40 DGEB CN(Cc1ccccc1C#N)[C@@H]1CCCN(c2ccccc2)C1=O 78736496 ASHKFAUYAFUWPD-LJQANCHMSA-N 319.408 3.186 30 40 DGEB CN(C)c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409035430 POVYTABFPSXLQX-DVZOWYKESA-N 321.196 3.060 30 40 DGEB C=CCn1nnc(NCc2ccc(-c3cccc(Cl)c3)o2)n1 32617072 NFCVSNYDVQSRQK-UHFFFAOYSA-N 315.764 3.385 30 40 DGEB C=CCn1nc(C)c(CCC(=O)NCc2ccccc2F)c1C 72242960 JAZTWZBKHVAGLF-UHFFFAOYSA-N 315.392 3.074 30 40 DGEB N#Cc1ccc(C(=O)NCc2cccnc2OC2CCCC2)cc1 32915198 GKFCMYCOADSIOE-UHFFFAOYSA-N 321.380 3.205 30 40 DGEB COc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C#N 225808479 BHVHUQHCKUOKLV-YVEFUNNKSA-N 302.374 3.101 30 40 DGEB CC(C)NC(=O)Cc1ccc(NCCCC(C)(C)C#N)cc1 95417952 CUXXWHJYSSARHD-UHFFFAOYSA-N 301.434 3.496 30 40 DGEB C=C(COC(=O)CC(C)C)[C@H]1Cc2cc(C(C)=O)ccc2O1 67911610 QKDHVEHKHGYWMD-QGZVFWFLSA-N 302.370 3.338 30 40 DGEB biogenic,in-vitro COc1ccc([C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)cc1 15021012 YYOBEOUEZLGYJD-MRXNPFEDSA-N 301.367 3.042 30 40 DGEB Cc1c(C(=O)n2cc(C#N)c3ccccc32)cccc1[N+](=O)[O-] 226361667 OJAUUAGHUOTYRZ-UHFFFAOYSA-N 305.293 3.418 30 40 DGEB CCOc1ccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 5118991 FNDMBRPKKMSDKN-CYBMUJFWSA-N 309.369 3.396 30 40 DGEB Cn1c(CO)nc2cc(/N=C/c3cc(Cl)ccc3O)ccc21 198850 NBEJBFGOMFKVFM-QGMBQPNBSA-N 315.760 3.175 30 40 DGEB CCN(Cc1nc(C(C)C)no1)Cc1ccc(C#N)cc1F 47725453 MQPMDJJTMDQGFX-UHFFFAOYSA-N 302.353 3.226 30 40 DGEB CCc1nnc(CNc2ccccc2Oc2ncccc2C#N)o1 71796145 BXUGTFGAOBKQJJ-UHFFFAOYSA-N 321.340 3.303 30 40 DGEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O[C@H](C)C#N 9812257 BDRZEAUNORJTDG-MRVPVSSYSA-N 307.712 3.042 30 40 DGEB CCN(C)Cc1cccc(CN/C(=N/C2CC2)c2ccco2)c1 71843662 VESIJKVLENTQHJ-UHFFFAOYSA-N 311.429 3.430 30 40 DGEB N#Cc1nnc2ccccc2c1N[C@H]1CCc2c(O)cccc21 72307622 CIOQQEZVKUHXSJ-AWEZNQCLSA-N 302.337 3.306 30 40 DGEB CC/N=C1\S/C(=C\c2cc(C)n(CC)c2C)C(=O)N1CC 409102307 RSYWPLJPRCMAPU-IAENUNMASA-N 305.447 3.437 30 40 DGEB C=C[C@](C)(O)Cc1nc(-c2cc(Br)cs2)no1 585133672 QDNNTZQYNHQPII-NSHDSACASA-N 315.192 3.040 30 40 DGEB CC(C)Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1 17055457 IILZQSIBESZFCB-YTRIFDNDSA-N 320.458 3.339 30 40 DGEB C[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100043590 QOYNEVFKTZVANM-REOHCLBHSA-N 314.094 3.471 30 40 DGEB Cc1cc(C)nc(N2NC3=C(C(=O)CCC3)[C@H]2c2ccccc2)n1 8558890 BQMKCKCLYYILBN-GOSISDBHSA-N 320.396 3.166 30 40 DGEB COc1ccc(-c2cc(C(=O)Oc3ccc(C#N)cc3)no2)cc1 8586533 WCBOYSDTBWANKL-UHFFFAOYSA-N 320.304 3.441 30 40 DGEB C=CCSc1nc2ccsc2c(=O)n1-c1ccccn1 3041325 STYAQHOZVULCOS-UHFFFAOYSA-N 301.396 3.120 30 40 DGEB CCN(CC(=O)N[C@](C)(C#N)C1CC1)[C@H](C)c1ccc(F)cc1 106112295 IICWJOFODBBTAH-FZKQIMNGSA-N 317.408 3.017 30 40 DGEB CC(C)N(Cc1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 25305956 RLKYYARBSAXETE-IBGZPJMESA-N 324.424 3.209 30 40 DGEB O=C(/N=C1/NCCS1)C1(c2ccc(Cl)cc2)CCCC1 44817549 IWHCPSDTCXFXDM-UHFFFAOYSA-N 308.834 3.371 30 40 DGEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(C)cc2C)C1=O 409148711 ZZQJARZUOWMBDV-FOWTUZBSSA-N 321.380 3.173 30 40 DGEB N#Cc1cccc([C@@H]2C[C@H](c3ccccc3F)Nc3ncnn32)c1 48354371 ZCCYWXJGICPNJW-SJORKVTESA-N 319.343 3.435 30 40 DGEB C=C(Br)CNC(=O)N[C@H](C)c1sc(C)nc1C 49285953 NFDZGEJIWKIILO-MRVPVSSYSA-N 318.240 3.029 30 40 DGEB Cc1ncc(CO)c(/C=N/c2ccc(Br)cc2)c1O 5110485 ZOGDZHAKKOQRNC-REZTVBANSA-N 321.174 3.101 30 40 DGEB Cc1c(/C=C/c2ccc(N3CCCCC3)cc2)n[nH]c(=O)c1C#N 7324997 ADHYIJBYRPVCBX-JXMROGBWSA-N 320.396 3.111 30 40 DGEB C=CCN[C@@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 19832551 GNIGISIGNSXRSQ-LBPRGKRZSA-N 321.635 3.197 30 40 DGEB C=CCNC(=O)c1ccc(OC)c(COc2ccc(C)cc2)c1 224118879 ZXOVEMLLUYYWGV-UHFFFAOYSA-N 311.381 3.498 30 40 DGEB COc1ccc2c(ccn2C/C(O)=N/c2nc(C(C)C)n[nH]2)c1 95478827 AMQIONJTYILFPQ-UHFFFAOYSA-N 313.361 3.180 30 40 DGEB O=C(/C=C1\Nc2ccccc2OC1=O)/C=C/c1ccc(F)cc1 100089001 IJMNYENKQYXUIY-CRWKAAGYSA-N 309.296 3.323 30 40 DGEB CN(CC(=O)Nc1ccc(Cl)cc1)Cc1cccc(C#N)c1 8036903 DUZYHRJEQIVLLZ-UHFFFAOYSA-N 313.788 3.282 30 40 DGEB CCCC/N=C1/SCC(c2ccc(C)c([N+](=O)[O-])c2)=NN1C 105797796 VETDUQQSNYPLCJ-FOCLMDBBSA-N 320.418 3.442 30 40 DGEB N#CC1(C(=O)NCc2ccc(Br)s2)CCCC1 25904511 MOIOYIUHENOOOZ-UHFFFAOYSA-N 313.220 3.211 30 40 DGEB CN(C)[C@@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccco1 27664466 DQPIESNRAHYUSP-LBPRGKRZSA-N 302.378 3.152 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1cc(C2CC2)nc2onc(C)c12 59022893 CCDGQNLKLGVIFZ-JTQLQIEISA-N 312.373 3.030 30 40 DGEB FC(F)(F)c1nc2ccccc2nc1N/N=C/c1cccnc1 4090977 NRTGVNNPZNAREY-AWQFTUOYSA-N 317.274 3.490 30 40 DGEB C=CCNC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1 65528807 SUHPYNHOTJDNBY-UHFFFAOYSA-N 324.384 3.316 30 40 DGEB N#Cc1cccnc1NC[C@H](O)c1cccc(C(F)(F)F)c1 69893722 JVKPHIJEJMFMQK-ZDUSSCGKSA-N 307.275 3.118 30 40 DGEB Cc1nc(-c2ccccc2)nc(SCCCN(C)C)c1C#N 9418789 LZVDLBHEWNZLBM-UHFFFAOYSA-N 312.442 3.368 30 40 DGEB COc1ccc([C@@H](C#N)NC(=O)[C@H](C)c2ccccc2)c(OC)c1 97097148 ZOYLGBRQXCVNHM-CXAGYDPISA-N 324.380 3.188 30 40 DGEB C=C(C)CN(CC)C(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 95987644 KLWSXVXNHCZEPJ-JKSUJKDBSA-N 324.371 3.402 30 40 DGEB C=CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 73640187 QPDNDUFCBQBGNJ-UHFFFAOYSA-N 303.270 3.206 30 40 DGEB C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 224663701 UJOCMYYGILVRQS-UHFFFAOYSA-N 303.383 3.077 30 40 DGEB CO[C@]1(C)C[C@H](NC(=O)Nc2ccc(CC#N)cc2)C1(C)C 80604479 TWXNSIVANBXMOW-WMLDXEAASA-N 301.390 3.078 30 40 DGEB CC(C)Oc1ccc(N=C(O)N2CCC[C@@H](C(=N)O)C2)c(F)c1 330031922 FZTPKMZYCMQTLH-LLVKDONJSA-N 323.368 3.406 30 40 DGEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3ccc(OC)cc3)C2)C1 96048211 MBNSOHNQAKKGER-RBUKOAKNSA-N 317.429 3.021 30 40 DGEB CCN(CC)c1nn(-c2ccccc2C(F)(F)F)nc1C#N 256047782 ORQSNWCDEMBBHP-UHFFFAOYSA-N 309.295 3.004 30 40 DGEB COc1ccccc1/N=C1/SCC(=O)N1Cc1ccco1 13143010 LGXWPJIRMLDRST-FOCLMDBBSA-N 302.355 3.051 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O 118920072 FNRMBSNOUHBOND-IZDYDGCDSA-N 304.430 3.090 30 40 DGEB in-vitro COc1ccc(-c2noc(CNc3cccc(C#N)c3)n2)cc1 40466108 LKUCUTWLFBYDEF-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB N#Cc1ccc(Cn2c(-c3ccc(Cl)cc3)noc2=O)cc1 1332599 VVCVNBDYDCYYKH-UHFFFAOYSA-N 311.728 3.077 30 40 DGEB COC(=O)[C@@]12CCc3c(ccc4cc(OC)ccc34)C1=CC(=O)C2 1657401 JAGUGNSCILCSMX-HXUWFJFHSA-N 322.360 3.310 30 40 DGEB CCOc1ccc(N/C=C2/C(=O)Oc3ccccc3C2=O)cc1 100560893 ICPKNPFXZCJDAK-RVDMUPIBSA-N 309.321 3.183 30 40 DGEB CCOc1ccc(/C=N/NCc2ccccc2OC)cc1OC 20761441 HTZLCRSUPWBHQX-XDHOZWIPSA-N 314.385 3.226 30 40 DGEB CN(CC(=O)c1cn(CCC#N)c2ccccc12)Cc1ccco1 58288988 QAFGWHVVISSRQE-UHFFFAOYSA-N 321.380 3.463 30 40 DGEB N#Cc1cccc(OCC(=O)c2ccc3c(c2)CCCC(=O)N3)c1 58246300 LPOYCKHWHHJMCQ-UHFFFAOYSA-N 320.348 3.095 30 40 DGEB CN(CC(=O)N(CCC#N)c1ccccc1)Cc1ccccc1 48362387 MQENZOHTRJAWDL-UHFFFAOYSA-N 307.397 3.065 30 40 DGEB CCNC(=O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 65593372 IWYTXHHVXZOBPZ-JLHYYAGUSA-N 309.365 3.098 30 40 DGEB Cc1ccc(C(=O)NCC/N=C/c2c[nH]c3ccccc23)cc1 4681900 OKUHFSZLUYOOPH-UDWIEESQSA-N 305.381 3.325 30 40 DGEB Cc1nc(C#N)c(C#N)n1Cc1csc(-c2cccs2)n1 97165541 APXFLSPSQMHERW-UHFFFAOYSA-N 311.395 3.168 30 40 DGEB CCCSc1nc(N)c(C#N)c(Cc2ccc(F)cc2)n1 223678406 KYIUKRLIWGUHQS-UHFFFAOYSA-N 302.378 3.162 30 40 DGEB O=C(/C=C/c1ccc(O)c(O)c1)c1cc2ccccc2oc1=O 6536342 OJILEBWGUSICHP-FNORWQNLSA-N 308.289 3.100 30 40 DGEB COc1cccc(C(=O)/C=C2/Nc3cc(C)ccc3OC2=O)c1 100820606 CKTJKYGEYMSRNK-XNTDXEJSSA-N 309.321 3.101 30 40 DGEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccc(Cl)cc2)CC1 100964820 HAQZVLLLONTIBB-RGPURRJGSA-N 319.836 3.091 30 40 DGEB C=CCNC(=O)c1ccc(NC(=O)N(CCC)CC2CC2)cc1 48149237 VDRNJYCZYOKCJV-UHFFFAOYSA-N 315.417 3.256 30 40 DGEB CCCCC#Cc1[nH]c(C(=O)OCC)c(C)c1C(=O)OCC 4088972 UTCWLFPYOYOLPI-UHFFFAOYSA-N 305.374 3.218 30 40 DGEB biogenic C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 4649464 SWUJZPBOVFEUQT-LHHVKLHASA-N 324.424 3.173 30 40 DGEB CC(C)N(CCC#N)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 69454559 BEAHVADFEVPGDW-KRWDZBQOSA-N 316.401 3.009 30 40 DGEB CCNC(=O)COc1ccc(/C=C/C(=O)c2ccsc2)cc1 71853625 MTXUKXCBQWWSGQ-VMPITWQZSA-N 315.394 3.159 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1CCCN1CCOc1ccc(C#N)cc1 71876635 QEJVQSJKDGZVJQ-GOSISDBHSA-N 324.428 3.125 30 40 DGEB CCC(CC)CS(=O)(=O)/N=C(\O)Cc1c[nH]c2ccccc12 79037143 ZYWOZCXOGGOMHP-UHFFFAOYSA-N 322.430 3.433 30 40 DGEB N#Cc1cc(N)c(Br)n1Cc1ccccc1Cl 225889551 XFEMUAPIJFCPJK-UHFFFAOYSA-N 310.582 3.406 30 40 DGEB C=C(C)CN(C)C(=O)NC[C@H]1C[C@H](C)N(Cc2ccccc2)C1 96497034 CCYGJWAUVXVKBF-FUHWJXTLSA-N 315.461 3.115 30 40 DGEB COc1ccc(C(=O)N2C[C@@]3(C)[C@@H]4CC[C@@]3(C)[C@@]2(C#N)C4)cc1 5126498 AYMVVMFGAXXRTM-FDPIWHGQSA-N 310.397 3.240 30 40 DGEB CCOc1cc(/C=N\O)ccc1OCc1ccc([N+](=O)[O-])cc1 15990464 IGWDSCGGTZYQDG-YVLHZVERSA-N 316.313 3.381 30 40 DGEB C=CCN1C(=O)/C(=C/c2cc(C)c(O)c(C)c2)SC1=S 7156106 OHXUUQFYKWUZNI-WQLSENKSSA-N 305.424 3.396 30 40 DGEB N=C(N)N/N=C(\c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 1716547 FBGUSGCVXYLMEC-XKZIYDEJSA-N 324.281 3.080 30 40 DGEB CCN(CC)c1ccc(/C=N\n2c(C)cc(C)c(C#N)c2=O)cc1 75989 KKMVHURNNSEUOF-BKUYFWCQSA-N 322.412 3.065 30 40 DGEB Cc1noc(C(C)C)c1C(=O)OCc1ccc(C#N)cc1F 11539299 NIRPVSKCMJBPMD-UHFFFAOYSA-N 302.305 3.474 30 40 DGEB N#Cc1ccccc1C(=O)c1cccc(CN2CCSCC2)c1 2515274 FPPWXMZPQWVARZ-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccs1 4540690 YIVCRZDNXMHPCZ-HNNXBMFYSA-N 313.378 3.233 30 40 DGEB Cc1ccccc1-c1noc(COC(=O)c2ccc(C#N)cc2)n1 6637669 MCXMICXZFYCHAB-UHFFFAOYSA-N 319.320 3.274 30 40 DGEB C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1 7770057 NNTNIKRFQPOMJR-LFYBBSHMSA-N 322.364 3.002 30 40 DGEB N#Cc1ccc(F)c(CN2CCN(Cc3ccsc3)CC2)c1 22835605 GMTLKJFBHXNTOW-UHFFFAOYSA-N 315.417 3.077 30 40 DGEB COc1ccc(CO/N=C(\C)c2sc3ncnn3c2C)cc1 1403493 JIHKTBQEGOQAKO-VCHYOVAHSA-N 316.386 3.049 30 40 DGEB N#Cc1cccc([C@H]2C=C(c3ccccc3F)Nc3ncnn32)c1 44978529 HZOUAEVOPWMFAE-QGZVFWFLSA-N 317.327 3.345 30 40 DGEB COc1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F 2281253 IJXIWGZJVJFZRZ-UHFFFAOYSA-N 319.176 3.467 30 40 DGEB C[C@H]1C(=O)N(Cc2ccccc2C#N)C(=O)N1c1ccc(F)cc1 15552212 WPFZRVCZNLWDMJ-LBPRGKRZSA-N 323.327 3.055 30 40 DGEB N#Cc1ccc(NC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 72274618 VINZRKFZMOBPOJ-UHFFFAOYSA-N 322.368 3.039 30 40 DGEB C[S@@](=O)Cc1cc(NCc2ccc(C#N)o2)ccc1Cl 180761968 MREDFQLIQGEILS-HXUWFJFHSA-N 308.790 3.295 30 40 DGEB N#Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)cc1 357996 UCGZDNOWZLRDSC-KEBDBYFISA-N 309.394 3.348 30 40 DGEB Cc1ccc(C(=O)/C=C\Sc2nnnn2-c2ccccc2)cc1 6272731 HJWNDFICNICRFL-QXMHVHEDSA-N 322.393 3.459 30 40 DGEB COc1cc(C(=O)N(C)Cc2ccc(C#N)cc2)cc(OC)c1C 32614709 BXSHWFKMQLOTQJ-UHFFFAOYSA-N 324.380 3.156 30 40 DGEB C=CCNC(=O)[C@H](C)OC(=O)c1sc2ccccc2c1C 7568438 PPXNACOBODCLQK-NSHDSACASA-N 303.383 3.057 30 40 DGEB N#CCCN(CCC#N)C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 57027403 YZSPHEJNPDLBKY-UHFFFAOYSA-N 320.396 3.316 30 40 DGEB CCCCN[C@@H]1[C@H](CC)[C@H](CCC)C(C#N)(C#N)C1(C#N)C#N 36065932 GVWUVVGKPXKBNC-OWCLPIDISA-N 311.433 3.268 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1ncccc1Cl 11033903 MDSOMTHSFSBOSL-HZMBPMFUSA-N 311.838 3.270 30 40 DGEB CCOc1ccc(N[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1 3455760 SBPDUSYVNBKZCR-AWEZNQCLSA-N 315.417 3.228 30 40 DGEB C#CCOC(=O)c1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1 73642098 MMACLAHAPCRAOD-UHFFFAOYSA-N 322.276 3.193 30 40 DGEB Cc1cc(Br)c(I)c(C#N)c1 575692801 HQAZPDJKCFYVHO-UHFFFAOYSA-N 321.943 3.234 30 40 DGEB CC(C)N(Cc1cccnc1)C(=O)[C@H](C)Oc1ccc(C#N)cc1 58200826 UCPKEFNSDJSOMN-HNNXBMFYSA-N 323.396 3.158 30 40 DGEB N#Cc1c(NC(=O)[C@@H]2CCCO2)sc2c1CCCCCC2 483186 NPZVRSNKMFQWAA-ZDUSSCGKSA-N 304.415 3.396 30 40 DGEB N#Cc1ccc(C(F)(F)F)n(Cc2ccc(F)c(F)c2)c1=O 3134497 XLIDXOOJRGVWAX-UHFFFAOYSA-N 314.213 3.065 30 40 DGEB COc1cc(CNC(=O)C(C)(C)C#N)ccc1OC1CCCC1 55389635 ICXCTVNLCLRTHF-UHFFFAOYSA-N 316.401 3.183 30 40 DGEB C[C@]12C=CC(=O)C=C1C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118917967 BELMMVQURWCUAR-ADVLRGOMSA-N 316.441 3.016 30 40 DGEB COc1ccc(C#N)c(NC(=O)Cc2cc(F)ccc2F)c1 83927848 VQJSGCZPPNNGIH-UHFFFAOYSA-N 302.280 3.026 30 40 DGEB N#Cc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1 57412748 LXBFUSOWHRRVBC-UHFFFAOYSA-N 306.300 3.340 30 40 DGEB CCC(CC)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)N(C)C 12760409 IHROYLQGXXNQNU-MRXNPFEDSA-N 304.394 3.245 30 40 DGEB C=CCn1c(CCC(=O)Nc2ccccc2Cl)n[nH]c1=S 4736537 JWDQDWRZLUYSPB-UHFFFAOYSA-N 322.821 3.351 30 40 DGEB C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)CCC(=O)N2 96297937 ZYNKYFDUYMXSQU-RGVLZGJSSA-N 323.352 3.106 30 40 DGEB C#CCOc1ccc(NC(=O)NCc2ncc(CC)s2)cc1 78937317 KHDGGGXGIRSUPN-UHFFFAOYSA-N 315.398 3.039 30 40 DGEB C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1cccs1 225130542 GXWIFKNEEPELNF-UHFFFAOYSA-N 323.439 3.446 30 40 DGEB Cc1cccc(Cc2nn(Cc3ccccc3)c(N)c2C#N)c1 225838620 PTUXRESRIBBTBG-UHFFFAOYSA-N 302.381 3.285 30 40 DGEB CC(=O)N1CCCN(Cc2cccc(C#N)c2)c2ccccc21 81551366 NJRFWZLABJJKPL-UHFFFAOYSA-N 305.381 3.321 30 40 DGEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccsc1)CCO2 96051883 ADQVQLBTWPLSHZ-DLBZAZTESA-N 307.459 3.322 30 40 DGEB O=S(=O)(/N=C1/CCCCO1)c1ccc(Cl)c(Cl)c1 17377286 WQGWFJTVAJQJPV-KAMYIIQDSA-N 308.186 3.281 30 40 DGEB Cc1ccc(C(=O)c2sc3nc(N)c(C#N)cc3c2N)c(C)c1 51353961 SIFFVIDDPJGQCJ-UHFFFAOYSA-N 322.393 3.180 30 40 DGEB COc1ccc(Cl)cc1CC(=O)Nc1ccc(C#N)cc1 29476329 QMZYSNPEQAQQPJ-UHFFFAOYSA-N 300.745 3.401 30 40 DGEB Cc1cc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c(C)c1 32666065 OLOAVZYVOCEOBX-MOSHPQCFSA-N 321.444 3.472 30 40 DGEB N#Cc1cccc(CNCc2cnn(-c3ccc(F)cc3F)c2)c1 52120356 OUXMEROJIBBPDU-UHFFFAOYSA-N 324.334 3.312 30 40 DGEB N#Cc1ccc(NC(=O)NC2C[C@@H]3CCC[C@H](C2)N3C2CC2)cc1 4882555 JHJBZXQUIXRCFI-ZNXRZULTSA-N 324.428 3.228 30 40 DGEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 4922834 GYYPUDSYOWXIKT-XNTDXEJSSA-N 300.274 3.339 30 40 DGEB C/N=C(/S)N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21 33488829 DFCSYAVULDGMRQ-BAACNHRGSA-N 311.410 3.420 30 40 DGEB Cc1ccccc1CN1CCN(c2cccc(F)c2C#N)CC1 26227112 XWUPAPMEHJQDLP-UHFFFAOYSA-N 309.388 3.328 30 40 DGEB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O[C@@H](C)C#N)c1C 17133781 DZNNZIMUTOUGDT-QMMMGPOBSA-N 308.403 3.418 30 40 DGEB COc1ccc(C(=O)[C@@H](C)Oc2ccc(C#N)cc2OC)cc1 5629802 HDPKOSXCGRWUPN-GFCCVEGCSA-N 311.337 3.226 30 40 DGEB CC(C)c1nc(CS(=O)(=O)Cc2cccc(C#N)c2)cs1 69744471 CBNJGOUTLLPRST-UHFFFAOYSA-N 320.439 3.253 30 40 DGEB Cc1ccn2cc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)nc2c1 84248049 MBNLLTLIBBCQSW-LBPRGKRZSA-N 315.336 3.009 30 40 DGEB Cc1cc(C)cc(CON=C2CCN(C(=O)C(C)C)CC2)c1 89125201 OGVMLSWIEZCAMN-UHFFFAOYSA-N 302.418 3.454 30 40 DGEB CC(=O)Nc1nnc(S[C@@H](C)c2cccc(C#N)c2)s1 225500210 KOGCQFUTKYBGTG-QMMMGPOBSA-N 304.400 3.221 30 40 DGEB CCO[C@@]1(C(=O)Nc2ccc(OC)c(C#N)c2)CCC[C@@H](C)C1 225832157 VUOYIFDIXWOQMY-ACJLOTCBSA-N 316.401 3.491 30 40 DGEB COC(=O)c1ccc(CN[C@H](C)c2ccc(C#N)cc2)cc1F 330032227 JTJIRYRYVQIWIG-GFCCVEGCSA-N 312.344 3.335 30 40 DGEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@H]2C(=O)CO 257346337 YNCNEPHWJBSKJJ-PRNMCOSDSA-N 316.441 3.306 30 40 DGEB N#Cc1cnccc1/C=C/c1ccc(Cl)cc1-n1cncn1 390834579 FRJZKOJWVJYXDY-OWOJBTEDSA-N 307.744 3.358 30 40 DGEB COc1ccc(CCCC(=O)Nc2ccc(C#N)cn2)cc1F 83953150 LDNAFPXNEWQJJN-UHFFFAOYSA-N 313.332 3.062 30 40 DGEB CCOC(=O)c1ccc(/N=C2/C(=O)N(CC)c3ccccc32)cc1 6497002 DYDBFLIVROYJCI-LVZFUZTISA-N 322.364 3.351 30 40 DGEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2cccc(Cl)c2)CC1 100986926 RRUBQFBWZLIJHL-KHELWOFDSA-N 319.836 3.091 30 40 DGEB N#Cc1cccc(C(=O)NCCc2cccc3cccnc23)c1 44895904 HYJIQWSPODPCMA-UHFFFAOYSA-N 301.349 3.079 30 40 DGEB COC1=C(Nc2ccccc2OC)C(=O)c2ccccc2C1=O 2263993 DZDNYTAFVNOKBX-UHFFFAOYSA-N 309.321 3.044 30 40 DGEB N#CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4927035 NXBSXPIWXCTVMG-UHFFFAOYSA-N 321.311 3.359 30 40 DGEB C[C@@H]1C(=O)N(Cc2ccccc2C#N)C(=O)N1c1ccc(F)cc1 15552213 WPFZRVCZNLWDMJ-GFCCVEGCSA-N 323.327 3.055 30 40 DGEB C#CCOC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 73640229 HQRWIPVRQJNPDJ-UHFFFAOYSA-N 305.673 3.298 30 40 DGEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@]12O 253617584 XEYANIGWTWXVBC-UYKLPWQDSA-N 302.414 3.202 30 40 DGEB CC(C)c1nc(N/N=C/c2ccc(F)cc2)cc(N(C)C)n1 5849684 XDPNAEUSELZPBU-VCHYOVAHSA-N 301.369 3.251 30 40 DGEB Cc1cccc(NC=C2C(=O)c3ccccc3C2=O)c1C(=O)O 2561824 FSMZNJRBOLHMCQ-UHFFFAOYSA-N 307.305 3.068 30 40 DGEB COC(=O)c1ccc(CN(C)c2snc(Cl)c2C#N)cc1 51857639 RPUWKTMBYNOCCY-UHFFFAOYSA-N 321.789 3.091 30 40 DGEB CC(C)N1CC(=O)N(/N=C/c2ccccc2)[C@@H]1c1ccccc1 55116709 LSVZDXSDYBCYDM-CVNFFVDQSA-N 307.397 3.272 30 40 DGEB Cc1ccc([C@@H]2C3=C(NC(=O)N2C)c2ccccc2C3=O)cc1 1384110 OEHYTWAQJVALOQ-QGZVFWFLSA-N 304.349 3.299 30 40 DGEB CCCCCN1C(=O)/C(=N\Nc2ccccn2)c2ccccc21 102980120 KGEAMYPWIMABCC-FXBPSFAMSA-N 308.385 3.435 30 40 DGEB Cn1ncc(C#N)c1NC(=O)C(c1ccccc1)c1ccccc1 12882299 OJBIOMUJJZORLU-UHFFFAOYSA-N 316.364 3.062 30 40 DGEB N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccco1 4154995 QJLDLTHYQGJTQG-GWCFXTLKSA-N 306.277 3.027 30 40 DGEB Cc1cc(NC(=O)[C@H](C)[n+]2ccc(Cc3ccccc3)cc2)no1 15455847 IWHOAQUEYZZKKS-HNNXBMFYSA-O 322.388 3.061 30 40 DGEB CC(=O)c1c(Nc2cn3ccccc3c2C#N)oc(C)cc1=O 32603891 LKTAVMQCYSKMDG-UHFFFAOYSA-N 307.309 3.019 30 40 DGEB CCO[C@@H](C)c1nc(C(=O)OCc2cccc(C#N)c2)cs1 96417870 WHLWFPSWBLUXJN-NSHDSACASA-N 316.382 3.469 30 40 DGEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)[C@H]1CC=CCC1 58304545 FGUBFNCKQTXZGX-DZGCQCFKSA-N 306.369 3.015 30 40 DGEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)[C@H]1CC[C@H](C)CC1 1565553639 GSMJRPZPHSTVEY-KFGODFMUSA-N 321.461 3.021 30 40 DGEB N#Cc1cccc(C(=O)c2cccc(CN3CCSCC3)c2)c1 2515275 VITORILKRNVDLX-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB C=CCSc1nc2ccc(N3C(=O)C=CC3=O)cc2s1 1573715 XPDOJXHDAGTXRX-UHFFFAOYSA-N 302.380 3.004 30 40 DGEB CS(=O)(=O)N(C/C=C/c1ccccc1)c1cccc(C#N)c1 21660008 APGVSPVMXSKVBO-UXBLZVDNSA-N 312.394 3.038 30 40 DGEB N#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O 8816522 IJQLMDBVAOBTBR-UHFFFAOYSA-N 316.316 3.309 30 40 DGEB N#CCCCOc1cccnc1NC(=O)Cc1ccccc1F 69744445 SXLCBABKZGSCAQ-UHFFFAOYSA-N 313.332 3.084 30 40 DGEB C#Cc1cccc(NC(=O)/C=C/c2cc(OC)cc(OC)c2)c1 25614009 OUOSNFWTKXZELL-CMDGGOBGSA-N 307.349 3.337 30 40 DGEB CC(C)n1nccc1NC(=O)COc1ccc(C#N)cc1Cl 44870477 CABXSYLNRVJQAM-UHFFFAOYSA-N 318.764 3.007 30 40 DGEB CC(C)N(CCC#N)C(=O)c1ccc(OC(F)(F)F)cc1 69438740 VXWQPZRYJQNSKG-UHFFFAOYSA-N 300.280 3.349 30 40 DGEB CC(=O)Nc1ccc(/C=N/N=c2\sc3ccccc3n2C)cc1 17117804 ZBNMISFKRINPRZ-DBYHYIBGSA-N 324.409 3.133 30 40 DGEB N#Cc1cccc(NC(=O)CCc2cnn(-c3ccccc3)c2)c1 15659070 YBQKXCKSUPUYBQ-UHFFFAOYSA-N 316.364 3.315 30 40 DGEB Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)c1 16087809 RQMMJPZWWNLAHK-CQSZACIVSA-N 314.410 3.215 30 40 DGEB N#CCC[C@H](C#N)CN1CCC(CCc2ccc(O)cc2)CC1 71902811 BOPHYHCRRVGCDH-GOSISDBHSA-N 311.429 3.480 30 40 DGEB CC[C@@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870182 CLCMOOBJKXERAJ-OAHLLOKOSA-N 323.444 3.240 30 40 DGEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C=C[C@@H]4C=C[C@H]2[C@H]34)cc1 43761811 CZFWBMVFBGAHHM-ZLVKTETGSA-N 302.395 3.077 30 40 DGEB CC1(C)[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccccc1)O2 66089395 DKSBBZLZWIFBSR-RPVQJOFSSA-N 320.352 3.051 30 40 DGEB CCN(CC)C(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C 350698 LELUEBBZTDPTMS-UHFFFAOYSA-N 307.419 3.005 30 40 DGEB S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1cccnc1 45925311 WTRHNNJCRJVZTR-UHFFFAOYSA-N 300.431 3.180 30 40 DGEB O/N=C(\c1ccccc1)c1ccc[n+](CCc2ccccc2)c1 4963720 MXQFWKRDLMEABS-QZQOTICOSA-O 303.385 3.443 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccnn2CCc2ccccc2)cc1 58342633 CZHDBKGMDKBBCQ-UHFFFAOYSA-N 316.364 3.250 30 40 DGEB Cc1ccc(SCCNC(=O)N2CCC(C#N)CC2)cc1C 58325773 PNFPZNDGOQWBAM-UHFFFAOYSA-N 317.458 3.341 30 40 DGEB COc1ccc(S[C@H](C)C(=O)N[C@@H](C#N)CC(C)C)cc1 69538231 FTADYXNDIRASCS-CHWSQXEVSA-N 306.431 3.230 30 40 DGEB CC(C)(C)c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1 27062073 ABKBHRVLMBBJGB-UHFFFAOYSA-N 324.428 3.166 30 40 DGEB Cc1cc(S(=O)(=O)/N=C(\O)CCc2cccnc2)c(C)s1 95443219 VBEVCXOGBXAGNV-UHFFFAOYSA-N 324.427 3.038 30 40 DGEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\C)N(C)C1=O 409086737 GULIIFQQJQPXJV-ZAPVNNSISA-N 310.806 3.271 30 40 DGEB N#Cc1ccc2c(c1)CO[C@@]2(CCC(=O)O)c1ccc(F)cc1 30731228 JSYNRZJODZWUKX-SFHVURJKSA-N 311.312 3.336 30 40 DGEB world C=CC[C@H](CO)NC(=O)c1cc(N[C@@H](C)C(C)C)ccc1Cl 225625852 IEMCJFARPNPRSF-GXTWGEPZSA-N 324.852 3.463 30 40 DGEB Clc1ccc(/C(=N/Cc2ccccc2)Nn2cncn2)cc1 85412084 BTOIMOSJMVWYLT-UHFFFAOYSA-N 311.776 3.122 30 40 DGEB C[C@H](NC(=O)C1(C#N)CCCC1)c1cccc(-n2ccnc2)c1 96432080 IPPUQHRTDADJND-AWEZNQCLSA-N 308.385 3.133 30 40 DGEB OCC(F)(F)[C@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 95676771 UFQUKPRALAQKPN-REOHCLBHSA-N 314.094 3.123 30 40 DGEB CCOC(=O)[C@@H](C#N)c1ccc(Br)c(Cl)c1 1776010816 NYALDYAEYHNPEU-QMMMGPOBSA-N 302.555 3.273 30 40 DGEB O=C1Nc2c(Cl)cccc2/C1=N/Nc1ccccc1[N+](=O)[O-] 17429740 KKBOESFVDLOKGK-UHFFFAOYSA-N 316.704 3.017 30 40 DGEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccccc1 8267884 VBZQWQUXXCPNLE-GQDWROFLSA-N 311.337 3.427 30 40 DGEB N#Cc1c(-c2ccccc2)c(C#N)c2nc3ccccc3n2c1N 93177 OSZIPIZACJAHAR-UHFFFAOYSA-N 309.332 3.480 30 40 DGEB N#CC1(C#N)[C@@H](C(=O)c2ccc(F)cc2)C12CCSCC2 204401 MHFGNOHZAAMMMS-AWEZNQCLSA-N 300.358 3.185 30 40 DGEB N#Cc1ccccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 4846992 INKRZGLULUFQBM-UHFFFAOYSA-N 310.397 3.022 30 40 DGEB Cc1cc(S(=O)(=O)/N=C(\O)CCc2cccs2)c(C)o1 97035232 ZLHRSBAWSZRBSO-UHFFFAOYSA-N 313.400 3.236 30 40 DGEB COc1cccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)c1 71245011 CAWFUTWCSVOOPD-UHFFFAOYSA-N 316.401 3.487 30 40 DGEB C#CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)CCC2 95117579 HMJSQCNTQVKKSS-UHFFFAOYSA-N 322.371 3.417 30 40 DGEB COc1ccc(/C(=N\O)c2cccc(Cl)c2)cc1[N+](=O)[O-] 16227639 NGGLVSFCJQMKCC-PEZBUJJGSA-N 306.705 3.483 30 40 DGEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(O)c(OCC)c2)o1 27562313 BJWCCZBCPOUADN-GIJQJNRQSA-N 312.329 3.130 30 40 DGEB CCc1nccn1CC1CN(c2cc(C#N)c3ccccc3n2)C1 2086889363 OGWBXRZGXZXKTP-UHFFFAOYSA-N 317.396 3.002 30 40 DGEB CSc1ccc(O[C@@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 1725344 AKHMIBKOJGUATQ-ZIAGYGMSSA-N 316.444 3.075 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)Cc1c[nH]c2ccccc12 32615134 PGOGJFAOIGGMNZ-UHFFFAOYSA-N 303.365 3.241 30 40 DGEB C#CCN1C(=O)S/C(=C/c2cn(CC=C)c3ccccc23)C1=O 1005895 KQQDEYLSNUMDAE-LFIBNONCSA-N 322.389 3.497 30 40 DGEB Cn1cncc1CCNc1cc(C#N)c2cc(Cl)ccc2n1 96011388 TVBVCYSMHRKURW-UHFFFAOYSA-N 311.776 3.148 30 40 DGEB CC(C)c1nc([C@H]2CCCN2c2ncc(C#N)cc2Cl)no1 75612668 ORDZUSUHYAAJCF-GFCCVEGCSA-N 317.780 3.455 30 40 DGEB CN(C)[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)Cc1ccccc1 95972538 VMFJYZKYTWTFBA-KRWDZBQOSA-N 324.384 3.051 30 40 DGEB Cc1c(Br)ccc(B2OC(C)(C)C(C)(C)O2)c1C 306607278 TVNYJJOWQVZENT-UHFFFAOYSA-N 311.028 3.365 30 40 DGEB COc1ccccc1C(=O)O/N=C1/C=C(C(C)C)C(=O)C=C1C 33383860 IJNUOQIUDTXFKE-CYVLTUHYSA-N 313.353 3.319 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cccc(Cl)c1Cl 78984541 DQIMKBACIZSZKR-SFYZADRCSA-N 308.186 3.013 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(CC)OCC)c(C#N)c1 225817425 QGZXDQLFFCARTD-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB COc1ccccc1O[C@@H]1CCCN(c2cc(C)ncc2C#N)C1 577843334 BEMYWBLNXZGCPI-MRXNPFEDSA-N 323.396 3.318 30 40 DGEB CN(C)c1cccc(C(=O)[C@H](C#N)c2cnc3ccccc3n2)c1 330031776 DBRNUHDGHYQLIF-OAHLLOKOSA-N 316.364 3.186 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nc2cc(Cl)ccc2c1=O 6787592 NBLFBUUZWMCTOD-VIFPVBQESA-N 305.790 3.240 30 40 DGEB CCC[C@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@H]1c1ccccc1 34321 UFWCPPZHUZPDQI-RDJZCZTQSA-N 316.364 3.226 30 40 DGEB O=C1C(=Cc2coc3ccc(F)cc3c2=O)C(=O)c2ccccc21 2357098 KNFZRRLFZLICKV-UHFFFAOYSA-N 320.275 3.395 30 40 DGEB COc1ccc(-c2c[n+](CC(=O)C(C)(C)C)c3n2CCC3)cc1 16974775 GALDIDHDVVCFAI-UHFFFAOYSA-N 313.421 3.013 30 40 DGEB CCOc1ccc(C(=O)CCC(=O)N(CC)C[C@H](C)C#N)cc1 58210550 SRBGIQWPASXLJX-CQSZACIVSA-N 316.401 3.056 30 40 DGEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc(F)c1 408581984 KNNUNFGEJNYWEO-UHFFFAOYSA-N 314.316 3.357 30 40 DGEB Cc1cccc(NC(=O)CN(C)Cc2ccccc2C#N)c1C 7454909 KEQUAXAYLWFAMV-UHFFFAOYSA-N 307.397 3.246 30 40 DGEB C[C@H](Cc1ccc(Cl)cc1Cl)/C(O)=N/S(C)(=O)=O 78657728 YVEGCNHPFXQYFC-SSDOTTSWSA-N 310.202 3.088 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(CCC)OC)cc1C#N 225796888 GSHDWAQMCTXZOB-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB Cc1ccc(NC(=O)/N=C(\c2ccccc2)N2CCOCC2)cc1 226753889 VVLGMXAOHGTLGC-DYTRJAOYSA-N 323.396 3.306 30 40 DGEB CC[C@H](C#N)S(=O)(=O)N(C)Cc1cccc(Cl)c1Cl 96484872 VSXFMXRPIPMZDD-SNVBAGLBSA-N 321.229 3.057 30 40 DGEB N#CCCSc1nnc(-c2cccnc2)n1-c1ccccc1 2911333 JCEPCUGHUFBTEU-UHFFFAOYSA-N 307.382 3.335 30 40 DGEB CN/C(=N\C#N)SCC(=O)c1ccc(-c2ccccc2)cc1 6691755 ZJRKQLAUKXPHOF-UHFFFAOYSA-N 309.394 3.326 30 40 DGEB Cc1ccc2[nH]c3nc(N/N=C/c4ccccc4F)nnc3c2c1 4322272 VDONBIMYDQNEMG-DJKKODMXSA-N 320.331 3.400 30 40 DGEB CN(CCN(C)/N=C/c1cccs1)/N=C/c1cccs1 4575885 IGRYEOKTJLTVSX-JOBJLJCHSA-N 306.460 3.041 30 40 DGEB Cc1cc(C)c(C#N)c(N2CCC(c3nncn3C(C)C)CC2)n1 96496734 GDYMLEXUDRIJDZ-UHFFFAOYSA-N 324.432 3.127 30 40 DGEB N#CC1CCN(C(=O)Nc2cc(Cl)cc3c2OCC3)CC1 97379758 ZWKUQBIZGGBSBU-UHFFFAOYSA-N 305.765 3.042 30 40 DGEB Cc1occc1SCCS(=O)(=O)c1cccc(C#N)c1 131539602 JADNKVWZEIYPGE-UHFFFAOYSA-N 307.396 3.026 30 40 DGEB N#CCNC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1 69770814 GOVOHOUULFJRLQ-UHFFFAOYSA-N 308.712 3.091 30 40 DGEB C[C@H](C1CC1)N(C(=O)COc1c(C#N)oc2ccccc12)C1CC1 97105220 VZIZKXRBYLPWNY-GFCCVEGCSA-N 324.380 3.473 30 40 DGEB Cc1ccc(/N=C(/N(C)C)P(=O)(N(C)C)N(C)C)c(C)c1 13136672 MIEQYRLSWSKJEB-NXVVXOECSA-N 310.382 3.169 30 40 DGEB CN(c1cccc(/N=C/c2cccc(Cl)c2)c1)S(C)(=O)=O 19855744 LVKHJAFLAVGOTM-GZTJUZNOSA-N 322.817 3.486 30 40 DGEB N#Cc1ccc(CNCc2cccc(CN3CCCC3)c2)cc1 48709826 QXDBVUZCSNEZDK-UHFFFAOYSA-N 305.425 3.444 30 40 DGEB CCCCCCCCNC(=O)C(=O)NCc1ccc(C)cc1 111501261 MPQQAFWEMDRDHI-UHFFFAOYSA-N 304.434 3.088 30 40 DGEB CCOc1ccc(C(=O)N(CC)C[C@@H](C)C#N)cc1OCC 58277791 QKBDCYXTAKKRFI-ZDUSSCGKSA-N 304.390 3.106 30 40 DGEB COc1cccc(/C=N/c2cc(OC)c(OC)c(OC)c2)c1O 5286863 BRJGYCICCKRQCJ-VCHYOVAHSA-N 317.341 3.177 30 40 DGEB Cc1nc(C(=O)N(Cc2ccc(F)cc2)CC2CC2)ccc1C#N 71908741 GSZVEBIJDMFVHG-UHFFFAOYSA-N 323.371 3.453 30 40 DGEB N#Cc1ccc(Cl)cc1N1CCC(OC2CCOCC2)CC1 72293792 HTOBFEHDLGVRFD-UHFFFAOYSA-N 320.820 3.376 30 40 DGEB Cc1cc([N+](=O)[O-])ccc1/N=C\c1cccc([N+](=O)[O-])c1O 409069178 HZGIVDASTBATTE-NVNXTCNLSA-N 301.258 3.268 30 40 DGEB Cc1c(Br)cccc1C(=O)NC1(C#N)CCCC1 88441008 AWNHODGLDDANHY-UHFFFAOYSA-N 307.191 3.324 30 40 DGEB C/C(=N/Nc1nc2ccccc2n1C)c1cccc([N+](=O)[O-])c1 408667460 VOOXCBDCZFFTLS-WQRHYEAKSA-N 309.329 3.318 30 40 DGEB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC)cc1C#N 225819318 BAVPFVPZAQHYIV-KRWDZBQOSA-N 304.390 3.347 30 40 DGEB CC(=O)Nc1ccc(C)cc1NCCOc1cccc(C#N)c1 96427506 KZEFVLXHAFHUCU-UHFFFAOYSA-N 309.369 3.316 30 40 DGEB Cc1c(N=C/C=C/c2ccco2)c(=O)n(-c2ccccc2)n1C 245228003 WBCYBKUPGUTYSY-VOKNQFCUSA-N 307.353 3.493 30 40 DGEB C#CC1CCN(C(=O)Cc2c[nH]c3cccc(Cl)c23)CC1 585089682 CEGPMLIGVJULDO-UHFFFAOYSA-N 300.789 3.236 30 40 DGEB CC(C)C(=O)Nc1ccc(C(=O)Nc2sccc2C#N)cc1 31876681 GOZRYCMLOSCYNE-UHFFFAOYSA-N 313.382 3.467 30 40 DGEB C=CCNC(=O)c1ccn(COc2cc(C)c(Cl)c(C)c2)n1 2798432 DQMYALRRHUVPJJ-UHFFFAOYSA-N 319.792 3.106 30 40 DGEB C#CCN1C(=O)S/C(=C\c2ccc(Br)cc2)C1=O 1148271 HCSAZIFYYLLMPK-FLIBITNWSA-N 322.183 3.119 30 40 DGEB COC(=O)[C@H](C)Oc1ccc(/C=C/c2ccc(C#N)cn2)cc1 176988744 KXHQSUGHFIQKRP-MXPWBENCSA-N 308.337 3.064 30 40 DGEB CCN(Cc1csc(COC)n1)Cc1ccc(C#N)cc1F 75626754 BOCLYIOATNIPIK-UHFFFAOYSA-N 319.405 3.322 30 40 DGEB C=CCn1cc(/C=C2/S/C(=N/C)N(C)C2=O)c2ccccc21 408930504 XXEQYALRGHELRD-JQJQOIMSSA-N 311.410 3.359 30 40 DGEB COc1ccc(/C=C/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 45506462 HQKLBPYALIMCPG-GGWOSOGESA-N 312.321 3.115 30 40 DGEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(F)cc3)[C@@H]2C#N)cc1 242750341 ZMOBMVJBZCQETI-GVDBMIGSSA-N 315.369 3.214 30 40 DGEB N#C[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515286 IEIZTNIIQRYPAC-OAGGEKHMSA-N 317.797 3.419 30 40 DGEB N#Cc1ccsc1NC(=O)N[C@@H](CCCO)c1ccccc1 585119821 VXMDNQNEKXTBHA-AWEZNQCLSA-N 315.398 3.255 30 40 DGEB O=C1CS/C(=N\N=C\c2ccccc2)N1Cc1ccccc1 13597896 HQQXYIAFKYCIRT-ONMBGNKZSA-N 309.394 3.152 30 40 DGEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)O[C@@H]1c1ccccc1 17290181 BJHGFNLSROBBMY-YUIUBULTSA-N 306.317 3.379 30 40 DGEB CCn1c(C)[n+](CCOc2ccccc2)c2cc(C#N)ccc21 4904770 NPTQVAHENKUNLX-UHFFFAOYSA-N 306.389 3.208 30 40 DGEB O=[N+]([O-])c1ccc(/C=C/C=N/Nc2ncnc3ccccc23)o1 1797215 FSPJFNJHCUAHCU-VNMBVSLOSA-N 309.285 3.242 30 40 DGEB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cc(C#N)ccc1F 58424545 USIZLJSDFVSAEF-LRDDRELGSA-N 323.371 3.065 30 40 DGEB N#Cc1ccc(COc2ccc(Br)cc2CO)cc1 3324666 CAOUHGRNSACNEZ-UHFFFAOYSA-N 318.170 3.392 30 40 DGEB COC(=O)/C(=N/Nc1cccc(C)c1)N1CCCc2ccccc21 13658692 MBTUAQMXFMRTDV-UZYVYHOESA-N 323.396 3.346 30 40 DGEB CN(C)[C@H](CNC(=O)Nc1ccc(CC#N)cc1)c1ccccc1 78248275 JUUJZLWPVWYDAN-GOSISDBHSA-N 322.412 3.177 30 40 DGEB C[C@H](Oc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O 408856912 MGCYENJHPDVYDZ-MTUBTWAWSA-N 314.297 3.197 30 40 DGEB CC/N=C1/S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1CC 35041879 BBRBJXSOFOJXKS-YYFCYBIDSA-N 303.431 3.065 30 40 DGEB CN(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCC3)cc1 16186512 RNKUREZEODJPNV-UHFFFAOYSA-N 302.381 3.234 30 40 DGEB N#Cc1ccc(N2CCC[C@@H](c3nc4ccccc4o3)C2)nc1 42103845 OASYLEOFSMKKTG-CQSZACIVSA-N 304.353 3.478 30 40 DGEB CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O 3041980 LOAMQZYJWUIALW-UHFFFAOYSA-N 303.358 3.088 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2ccc(OC)cc12 3875578 SRFCUPVBYYAMIL-IQUTYRLHSA-N 322.408 3.323 30 40 DGEB in-vitro C=CCNc1nc2c3c4c(sc3nc(C)n2n1)C[C@@H](C)CC4 28444073 IMHXBHBVTKEBDP-VIFPVBQESA-N 313.430 3.370 30 40 DGEB Cc1ccc(C(=O)N(C)C)cc1NCCOc1ccc(C#N)cc1 69456559 BFQXDCUZOPXUKB-UHFFFAOYSA-N 323.396 3.059 30 40 DGEB C[C@@H]1CCN(C)c2ccccc2N1C(=O)c1cccc(C#N)c1 76023110 FVHQIOFGBXMWMB-CQSZACIVSA-N 305.381 3.433 30 40 DGEB Cc1ccoc1/C(O)=N/S(=O)(=O)Cc1ccccc1Cl 83791326 IGMWNQRBNSADQC-UHFFFAOYSA-N 313.762 3.076 30 40 DGEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1cccs1)C2 96049996 YHSAMDDHIOPAGC-QGZVFWFLSA-N 304.459 3.281 30 40 DGEB N#CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 103010359 USMUEODENAJNAL-UHFFFAOYSA-N 307.062 3.408 30 40 DGEB in-vitro N#C[C@H](C(=N\O)/C(=N\O)[C@H](C#N)c1ccccc1)c1ccccc1 104286019 QMGCWINKDOTCDD-IXXNFOAGSA-N 318.336 3.262 30 40 DGEB CC/N=C1\S/C(=C\c2cc(C)c(O)c(C)c2)C(=O)N1CC 109287358 PNFBYQLGAOHNSV-YGROJOGNSA-N 304.415 3.321 30 40 DGEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(F)cc1 408580175 AYBUTVXAIMGBCE-UHFFFAOYSA-N 314.316 3.357 30 40 DGEB CCCn1cc(/C=N/N2C(=O)CSC2=S)c2ccccc21 409339657 KDOOTLPWNDGKSC-LZYBPNLTSA-N 317.439 3.246 30 40 DGEB COc1ccc(-c2cn3c([nH]c(=O)c4ccccc43)c2C#N)cc1 1609252 HPFOKYSJHHRZCC-UHFFFAOYSA-N 315.332 3.328 30 40 DGEB COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(C)c1 3374727 YOLQOPVLCGUSCC-UHFFFAOYSA-N 310.353 3.201 30 40 DGEB C[C@@H](NC(=O)COc1ccccc1C#N)c1cccc(Cl)c1 4847024 XVQFTDXPYRIDME-GFCCVEGCSA-N 314.772 3.468 30 40 DGEB C/C(=C\C(=O)N(CCC#N)CCC#N)c1ccccc1Cl 103866832 VGHAZKKMMGPPLH-OUKQBFOZSA-N 301.777 3.399 30 40 DGEB CCOc1c(Br)cc(/C=N/O)cc1Br 57324131 LQGJNOXOMUWPEG-LFYBBSHMSA-N 322.984 3.418 30 40 DGEB Cc1ccc(C)c(N(C)S(=O)(=O)c2cccc(C#N)c2)c1 55675058 WSIHXSVGDINISK-UHFFFAOYSA-N 300.383 3.000 30 40 DGEB CN(C)c1ccc(C(=O)/C=C/c2ccc(-n3cncn3)cc2)cc1 12740480 KUWSTMPYIAJIQN-LFYBBSHMSA-N 318.380 3.229 30 40 DGEB C=CCNC(=O)[C@H](C)OC(=O)c1sccc1-c1ccccc1 21603933 WONOBPOCIYUUDZ-LBPRGKRZSA-N 315.394 3.263 30 40 DGEB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(C#N)cc1 6376083 LOFIRVMKLMXXKM-UHFFFAOYSA-N 316.307 3.432 30 40 DGEB CCCCOc1ccc(/C=N/n2cn[nH]c2=S)cc1OCC 5849254 NYONLNANNZAHHU-LICLKQGHSA-N 320.418 3.400 30 40 DGEB N#CCCCC[S@@](=O)Cc1cccc(Br)c1 97047730 FNWQFNBJXFZCQO-INIZCTEOSA-N 300.221 3.392 30 40 DGEB O=C1C=C(NCCCOC[C@H]2CCCO2)CC2(CCCCC2)C1 84544012 QOOVMPOBYHYUBG-GOSISDBHSA-N 321.461 3.359 30 40 DGEB COC(=O)c1ccc(C)c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1 408903973 BXABPOKSFTXGGZ-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB C=CCO[C@@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O 217811785 RKELZHZXXKBFPG-CYBMUJFWSA-N 300.232 3.008 30 40 DGEB N#CCc1ccccc1NS(=O)(=O)c1cccc(Cl)c1F 193357441 BSMHLANKBMDELI-UHFFFAOYSA-N 324.764 3.346 30 40 DGEB CCOCCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 225882583 RHFDETJMHHUXFK-UHFFFAOYSA-N 305.765 3.424 30 40 DGEB C[C@]12CC[C@@H]3[C@H](CC(=O)C4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 253624623 PJMNEPMSGCRSRC-QQJUHFMZSA-N 300.398 3.266 30 40 DGEB CC(=O)Nc1ccc2c(c1)Cc1cc(/N=C3\C=CC(=O)O3)ccc1-2 17162357 CTUSNCAJZNGQST-DYTRJAOYSA-N 318.332 3.359 30 40 DGEB N#Cc1ccc(CN2CCN(c3nc4ccccc4o3)CC2)cc1 29334469 ATADQQGGEBDLMZ-UHFFFAOYSA-N 318.380 3.022 30 40 DGEB N#Cc1c(N2CCOCC2)nc(C2CCCCC2)c2c1CCC2 31811443 IQYQYZSTFDJCSE-UHFFFAOYSA-N 311.429 3.326 30 40 DGEB CC1(C)CC(=O)C(=NNc2ccc(OC(F)F)cc2)C(=O)C1 247569 NKYSPEVACIWHDD-UHFFFAOYSA-N 310.300 3.014 30 40 DGEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1ccccc1F 102740657 YUZHHSIXHGEMSV-JSGCOSHPSA-N 313.328 3.498 30 40 DGEB CCOc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1 20195706 RIWBMPHTLABSLH-XDHOZWIPSA-N 314.385 3.226 30 40 DGEB N#Cc1cccc(CNC(=O)N2CC[C@H](c3ccccc3)C2)c1 58268237 QNWKRBFNWUVEMR-SFHVURJKSA-N 305.381 3.257 30 40 DGEB Cn1nnnc1SCc1ccc(-c2ccccc2C#N)cc1 12818604 YXJNXDZFPRSIHR-UHFFFAOYSA-N 307.382 3.041 30 40 DGEB CCN1CCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 4981969 ZDXBBONMLDHFLR-UHFFFAOYSA-N 316.792 3.009 30 40 DGEB Cc1ccccc1C(=O)NC1CCN(c2ccccc2C#N)CC1 71811008 UATWQIOWCFWYRO-UHFFFAOYSA-N 319.408 3.266 30 40 DGEB COc1ccc(COc2ccc(N(C)C(C)=O)cc2)cc1C#N 95442478 PEMGNIDSMREHPD-UHFFFAOYSA-N 310.353 3.129 30 40 DGEB Cc1cc(C(=O)O)ccc1/N=C/c1cccc([N+](=O)[O-])c1O 3001685 ODOXPBUSDKLXCL-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB CCN(CC)c1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1 66157 YEAWYWZWJZOZHM-NBVRZTHBSA-N 316.426 3.341 30 40 DGEB N#CCCSc1nnc(-c2cccnc2)n1Cc1ccccc1 2864535 DPHSKQSWAGDJGN-UHFFFAOYSA-N 321.409 3.394 30 40 DGEB [N-]=[N+]=Nc1ccc(C(=O)N2CCO[C@@H](c3ccccc3)C2)cn1 108518173 AHQQBTNOOXDUBG-CQSZACIVSA-N 309.329 3.237 30 40 DGEB O=C(O)c1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1 3332781 NVEZQJOHJFDWDI-VCHYOVAHSA-N 323.377 3.419 30 40 DGEB COc1cc(/C=N/Nc2ccc(F)cc2F)cc(OC)c1OC 5161888 ZEHLNJXRHJCSRX-DJKKODMXSA-N 322.311 3.437 30 40 DGEB Cn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccccc1F 7200619 CJXYFOYDGMZVOU-LLVKDONJSA-N 315.377 3.157 30 40 DGEB COc1cccc2cc(/C(C)=N/Nc3oc(C)nc3C#N)oc12 84271621 URIQIFUVFIJLKB-DJKKODMXSA-N 310.313 3.446 30 40 DGEB CCCCCCCCNC(=O)C(=O)NCc1ccccc1C 408707624 PIXBPPXHDIDGAG-UHFFFAOYSA-N 304.434 3.088 30 40 DGEB CCn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc21 408691984 ANJLRJZYYNDZMU-GZTJUZNOSA-N 309.329 3.410 30 40 DGEB Cc1nnc(S)n1/N=C/c1cc(C)n(-c2ccccc2)c1C 45926778 RYRAKPOYZKNXLR-LICLKQGHSA-N 311.414 3.165 30 40 DGEB N#Cc1cc([N+](=O)[O-])cnc1NCc1ccccc1OC1CCC1 96411320 MVOBILVSRLOHJY-UHFFFAOYSA-N 324.340 3.405 30 40 DGEB CC1(C)OB(c2cc(Cl)c(O)c(C(F)(F)F)c2)OC1(C)C 642815059 YEYAEMZYDDNXKQ-UHFFFAOYSA-N 322.519 3.364 30 40 DGEB COc1cc(C(=O)/C=C/c2cccc(C#N)c2)cc(OC)c1OC 14176195 XAGMNVHTHYHENU-BQYQJAHWSA-N 323.348 3.480 30 40 DGEB CCOC(=O)/C(C#N)=N/Nc1ccc(Oc2ccccc2)cc1 358191 XFBXTSQEWAJARW-CAPFRKAQSA-N 309.325 3.333 30 40 DGEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1ccc(Cl)cc1 103503809 QRTQLGWXGZVBGW-CQSZACIVSA-N 304.777 3.111 30 40 DGEB CC(C)(C)[C@@H](NCC(=O)NC1(C#N)CCCC1)c1cccs1 54417309 HTRAUTKUERGNGZ-HNNXBMFYSA-N 319.474 3.377 30 40 DGEB COc1cc(CC#N)c(Br)cc1OCC(F)(F)F 44966589 KTBIIWIJRIVSHL-UHFFFAOYSA-N 324.096 3.465 30 40 DGEB COc1cc2nc3c4ccccc4n(CC#N)c3nc2cc1OC 2346242 WRZLTOHGWGQBQS-UHFFFAOYSA-N 318.336 3.278 30 40 DGEB N#Cc1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1 3445353 YWUYCJJUYPKQPF-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)CCOCC(C)C)c(C)c1 48476734 WNVKLWCHDXQZNV-UHFFFAOYSA-N 313.419 3.011 30 40 DGEB N#C[C@H]1CCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-] 78996748 AVFRTINFHUSBRX-SCZZXKLOSA-N 310.151 3.461 30 40 DGEB CCOc1cc2c(cc1/C=N\c1cccc(C(=O)O)c1)OCO2 409091925 VTAAQVDNPYDLMF-NVMNQCDNSA-N 313.309 3.263 30 40 DGEB C[C@@H](Nc1cccnc1C#N)C1CCN(CC(F)(F)F)CC1 576038949 AHHCNGSDZAOQTG-LLVKDONJSA-N 312.339 3.028 30 40 DGEB CC(C)[C@H](CCO)NC(=O)Nc1ccc(C(C)(C)C#N)cc1 96433990 APLGDRHCCDGRHK-HNNXBMFYSA-N 303.406 3.016 30 40 DGEB N#Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)c(F)c1 14258585 DCDAVIMMGWOJSH-UHFFFAOYSA-N 311.341 3.372 30 40 DGEB CCc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1 14607479 UWAQWHDWXJPRCG-PIGZYNQJSA-N 308.385 3.109 30 40 DGEB Cl/C(=N\c1ccccc1)c1cc(N2CCOCC2)ccn1 17124609 UTEJBPDECVEYMA-MNDPQUGUSA-N 301.777 3.235 30 40 DGEB COc1cc(CC#N)cc(Br)c1OCC(F)(F)F 40549358 FBNNPSXXGMJSPM-UHFFFAOYSA-N 324.096 3.465 30 40 DGEB in-vitro O=C1N/C(=N\C2CCCC2)S/C1=C\c1ccccc1[N+](=O)[O-] 21313767 YJHUPEHZWYUFOM-LCYFTJDESA-N 317.370 3.097 30 40 DGEB N#Cc1ccc(Oc2cncc(Br)c2)c([N+](=O)[O-])c1 70488606 TWVXIBMNKDFDBZ-UHFFFAOYSA-N 320.102 3.416 30 40 DGEB O=C1Nc2ccccc2/C1=N\N=C1\C[C@H](c2ccccc2)N=N1 102705604 HNZTTYJZAZQGLY-PKJRHQKLSA-N 303.325 3.339 30 40 DGEB COc1ccc(-c2cc(-c3ccc(C)o3)[nH]c(=O)c2C#N)cc1 55175269 MFOUPVDRODGROU-UHFFFAOYSA-N 306.321 3.491 30 40 DGEB CCCCCCCC(=O)Nc1ccc(N2CCOCC2)cn1 102933964 AWWGNZVIRCPRQZ-UHFFFAOYSA-N 305.422 3.217 30 40 DGEB N#Cc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1 3474213 KXURBEHVWSWWDI-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB CCOC(=O)c1sc2nc(C)nc(SCC#N)c2c1C 13141542 CIZITOKFXXMLNW-UHFFFAOYSA-N 307.400 3.101 30 40 DGEB CC[C@H]1CCCCN1C(=O)CSc1nc(C)cc(C)c1C#N 9313487 GIHPIYNPDOYHDZ-AWEZNQCLSA-N 317.458 3.453 30 40 DGEB CC(=O)O/N=C/c1ccn(-c2ccc(Br)cc2)c1 4050270 BIGSZLLDXDKANB-OVCLIPMQSA-N 307.147 3.137 30 40 DGEB C/C(=N\O[C@@H](C)C(=O)N1CCCCCC1)c1sc(C)nc1C 75678041 HGVRFCZQSKFWJP-HTMJNSLASA-N 323.462 3.292 30 40 DGEB N#Cc1c[nH]c(C(=O)N[C@@H](CC2CCCCC2)c2ncccn2)c1 95406929 OFRPZTFIEWUYEC-HNNXBMFYSA-N 323.400 3.118 30 40 DGEB CCn1ccc(=O)nc1SCC#Cc1ccc(Cl)cc1 95409622 IESGJUHSLKRKDZ-UHFFFAOYSA-N 304.802 3.060 30 40 DGEB CC1(C)CC(=O)C(=NNc2ccc(Br)cc2)C(=O)C1 504026 RSBZSEBLXLCJDF-UHFFFAOYSA-N 323.190 3.175 30 40 DGEB biogenic C[S@@](=O)Cc1cc(NC(=O)C2(C#N)CCCC2)ccc1Cl 79361145 KCIANJZQRQZEFZ-NRFANRHFSA-N 324.833 3.241 30 40 DGEB CS[C@H]1CCC[C@H]1N(C)CCC(=O)Nc1ccccc1C#N 72896373 GMAUTBLCPQHLID-CVEARBPZSA-N 317.458 3.103 30 40 DGEB CC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)CCN(C)C 5461097 LMQZRKZYACHPOV-XYOKQWHBSA-N 314.212 3.487 30 40 DGEB C#Cc1cccc(NC(=O)NCCO[C@H]2CCCC[C@@H]2C)c1 40105541 CJTKKNHNAHIUJE-YOEHRIQHSA-N 300.402 3.385 30 40 DGEB COCCSc1ccc([C@H](C)Nc2nccnc2C#N)cc1 69769303 SVZXNHHGGYSYLK-LBPRGKRZSA-N 314.414 3.260 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NC(=O)NCc1ccccn1 54538211 ZYAYVHWKJOYPBP-UHFFFAOYSA-N 310.357 3.062 30 40 DGEB C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc(F)c(F)c1 13003405 NRDURUXJDUMQSP-SNVBAGLBSA-N 302.280 3.242 30 40 DGEB N#CCN(CC#N)C(=O)CC(c1ccccc1)c1ccccc1 4689815 VDUOXYZTNWCDRC-UHFFFAOYSA-N 303.365 3.084 30 40 DGEB N#Cc1cccc(COC(=O)COc2ccc(Cl)cc2)c1 5614887 DFWZCPZQENUOFB-UHFFFAOYSA-N 301.729 3.334 30 40 DGEB C[C@@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@@H](C)O1 4995509 IXPFAMKLLZWAFV-GHMZBOCLSA-N 317.776 3.480 30 40 DGEB C[C@H]1CN(CC(=O)Nc2cccc(C#N)c2)c2ccccc2S1 79074766 QPHYFFPDBMAXSD-ZDUSSCGKSA-N 323.421 3.498 30 40 DGEB O=C1/C(=C\c2ccc(Cl)cc2)CS(=O)(=O)c2ccccc21 95950341 NFXJMUZESMHDCZ-XFXZXTDPSA-N 318.781 3.394 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccccc2Cn2cccn2)c1 36391274 XFXMUIMZJJIHBF-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB CCCCCCCC(=O)N1CCC[C@H](N2CCOCC2)CC1 521394139 UTEQDIQXTKWWEC-KRWDZBQOSA-N 310.482 3.060 30 40 DGEB N#C[C@H](Cc1ccc2[nH]ccc2c1)C(=O)NCCc1ccccc1 44900502 GSTIOOJKXGTAHK-SFHVURJKSA-N 317.392 3.209 30 40 DGEB CC(C)c1noc([C@H]2CCCCN2C(=O)c2ccc(C#N)cc2)n1 40714537 YCIGXTFYJFPKJE-OAHLLOKOSA-N 324.384 3.432 30 40 DGEB O=C1C(Cl)=C(NCc2ccc(F)cc2)C(=O)c2ccccc21 100939769 UWRIIZUBNRGKQC-UHFFFAOYSA-N 315.731 3.445 30 40 DGEB CNC(=N)NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1871529 COCDSDYGWIOZDI-UHFFFAOYSA-N 321.211 3.490 30 40 DGEB CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21 2278187 MLAJMOVXMPAZRC-UHFFFAOYSA-N 307.357 3.215 30 40 DGEB Nc1ccccc1N/C(=C\C(=O)c1ccc(Cl)cc1)C(=O)O 4819479 GHOXWRJZAYMHEO-ZROIWOOFSA-N 316.744 3.186 30 40 DGEB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC)c(C#N)c1 225825147 CTGFVXNMIJLTFZ-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB O=C1c2cccc3cccc(c23)C(=O)N1N=Cc1cccc(O)c1 254872150 JLNHVQGYYOHALG-UHFFFAOYSA-N 316.316 3.176 30 40 DGEB Cc1c(C(=O)Nc2ccncc2)oc2c1/C(=N\O)CC(C)(C)C2 100931481 JADHMDPVLQRASU-NDENLUEZSA-N 313.357 3.386 30 40 DGEB O=C1C(NC2CC2)=C(Br)C=C[C@@H]1c1ccccc1 101051872 TYSPFKDEXFDIOF-GFCCVEGCSA-N 304.187 3.268 30 40 DGEB N#Cc1cc(NC(=O)c2csc([N+](=O)[O-])c2)ccc1Cl 44399474 STUVIQQRAZJABQ-UHFFFAOYSA-N 307.718 3.434 30 40 DGEB CN(Cc1cccc(Cl)c1)S(=O)(=O)c1cccc(C#N)c1 6314520 MGPBNNFPQGNSIE-UHFFFAOYSA-N 320.801 3.032 30 40 DGEB C/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccccc1 6780408 CWAQMFDZGBXBHP-XDHOZWIPSA-N 302.341 3.114 30 40 DGEB CCN(CC#N)Cc1ccc(Br)c2cccnc12 95995491 DNXKTPYDDDMUJM-UHFFFAOYSA-N 304.191 3.343 30 40 DGEB COc1cccc(/C=N/c2ccc(C#N)cc2)c1O[C@@H](C)C(=O)O 409233502 SPCNYOHUGLKTBG-DQAKUKQTSA-N 324.336 3.169 30 40 DGEB CSC1=N[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N1C 408731091 KLJZCVYRINEVTJ-MRXNPFEDSA-N 317.458 3.321 30 40 DGEB C=CCO[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccn1 79360640 RVRFOEQGOMRESJ-LPHOPBHVSA-N 324.424 3.381 30 40 DGEB N#CCOc1cccc(CNC(=O)N2CCC[C@@H]3CCC[C@@H]32)c1 96440243 GNFALJUZYHKHRI-RDJZCZTQSA-N 313.401 3.063 30 40 DGEB Cc1c([C@H](C)N[C@H]2C[C@H]3CC[C@H]2O3)cnn1-c1ccc(C#N)cc1 253370446 QZVRJSITRAKZRD-SZUHRMQMSA-N 322.412 3.023 30 40 DGEB CCNC(=O)N(Cc1ccc(C#N)cc1)Cc1cccc(F)c1 55339253 OAZWPPVUTRZXEN-UHFFFAOYSA-N 311.360 3.429 30 40 DGEB C[C@@H](c1ccco1)N(C(=O)COc1ccc(C#N)cc1)C1CC1 56181702 FDDIBIAKPRGXIA-ZDUSSCGKSA-N 310.353 3.282 30 40 DGEB CC(=O)Nc1ccc(/C=N/N=C/c2ccc(NC(C)=O)cc2)cc1 1739777 IJZPLXLJPCGXJX-AYKLPDECSA-N 322.368 3.056 30 40 DGEB COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1F 51319162 HRNLUIIXYMLCEG-UHFFFAOYSA-N 323.327 3.299 30 40 DGEB C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(O)c2)c1C 3368842 UNBXQBTWDBJWAE-UHFFFAOYSA-N 313.353 3.036 30 40 DGEB N#CCCN(CC1CC1)C(=O)c1cccc(Br)c1 69776376 GYANLOPBVIKEFP-UHFFFAOYSA-N 307.191 3.215 30 40 DGEB C=CCn1cccc(C(=O)Nc2ccc(SC)cc2)c1=O 1400208 UBJBRPKNZTUVEK-UHFFFAOYSA-N 300.383 3.009 30 40 DGEB COc1ccc(N=C2NC(=O)/C(=C\c3ccoc3)S2)cc1 408962043 FYRJLCQYDVWDMA-MDWZMJQESA-N 300.339 3.180 30 40 DGEB CN(C)/C=N\C(=O)c1cc2ncc(C(F)(F)F)cc2s1 4001957 OYKJWXNQBKHCOR-FMQZQXMHSA-N 301.293 3.045 30 40 DGEB Cc1nn(C)c(C)c1C[C@@H](C)/N=C(/O)c1cc[nH]c1C(C)C 330611452 OZZWRGMFOUTLAM-LLVKDONJSA-N 302.422 3.424 30 40 DGEB C=CCn1c(N)c(C(=O)O[C@@H](C)CC)c2nc3ccccc3nc21 542280 YVQOVDQHEODGTH-NSHDSACASA-N 324.384 3.308 30 40 DGEB COc1cc([C@H](C#N)N2CCC(c3ccccc3)=N2)ccc1O 227392 HASQYFODBQDAGX-INIZCTEOSA-N 307.353 3.075 30 40 DGEB CCCCCCCCC(=O)n1cnc2c(Cl)nc(N)nc21 1723434 FDDHOVRYAVWOJT-UHFFFAOYSA-N 309.801 3.453 30 40 DGEB N#Cc1c(N)n(-c2ccccc2F)c2nc3ccccc3nc12 503577 OYDCOYMHSJGPKE-UHFFFAOYSA-N 303.300 3.167 30 40 DGEB Cn1cc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 2779669 DNIZZUCLUQZYPR-UHFFFAOYSA-N 320.805 3.138 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2=O 118928807 BSTPERJCWOMXPM-AENYSCEUSA-N 319.445 3.399 30 40 DGEB CCN(CC)CCCNc1oc(-c2ccc(F)cc2)nc1C#N 2363455 PQIOAMQDZONWIC-UHFFFAOYSA-N 316.380 3.496 30 40 DGEB C=CCOc1c(CC=C)cc(/C=C2\C(=O)ON=C2C)cc1OC 409082984 KFSBINMOPAAXPL-GDNBJRDFSA-N 313.353 3.305 30 40 DGEB CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 6361998 GLKSNZHHCYHCIN-MDZDMXLPSA-N 321.423 3.406 30 40 DGEB N#CC1(NC(=O)c2cccc(COc3cccc(F)c3)c2)CC1 71915501 XDJSCUGFBISIKU-UHFFFAOYSA-N 310.328 3.191 30 40 DGEB N#Cc1ccc(NCCNC(=O)c2ccco2)c(C(F)(F)F)c1 77910332 HSBHFYHNDRGAOZ-UHFFFAOYSA-N 323.274 3.012 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)Nc1ccc(-c2csnn2)cc1 78522329 XBIKIHCHKUUFCL-NSHDSACASA-N 315.402 3.219 30 40 DGEB CN1CCCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 82087198 XAYHPBQZWWZFHX-UHFFFAOYSA-N 316.792 3.009 30 40 DGEB CCSC1(CNc2ccc([N+](=O)[O-])cc2C#N)CCOCC1 96420995 NKVKWTQPISGIEM-UHFFFAOYSA-N 321.402 3.181 30 40 DGEB C[C@@H]1Sc2ccc(C(=O)Oc3ccccc3C#N)cc2NC1=O 7780294 WBOAEVTXIKEQQU-JTQLQIEISA-N 324.361 3.210 30 40 DGEB C[C@H](Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)C(=O)O 60212495 YXVWUYIRXPQPNN-DGGAMASNSA-N 308.333 3.361 30 40 DGEB C=CCNC(=S)N/N=C/c1nccc(-c2ccccc2)c1C 6483651 VVVZAAGTQZTHQB-UDWIEESQSA-N 310.426 3.041 30 40 DGEB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1 10391045 NINCTRAUZRJXCJ-ZDUSSCGKSA-N 310.353 3.167 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCCSc3ccccc32)cc1 24049952 ORYPGOSTBBMERP-UHFFFAOYSA-N 324.405 3.466 30 40 DGEB Cc1ccc(C)c2c(C)c(C(=O)Nc3nc(C#N)c(C#N)[nH]3)oc12 57168986 QWEKONBPJOXTFB-UHFFFAOYSA-N 319.324 3.077 30 40 DGEB N#Cc1ccc(C(=O)/C=C/c2cccc(OCCC(=O)O)c2)cc1 58244649 DJBRORDWQBPEAU-RMKNXTFCSA-N 321.332 3.308 30 40 DGEB Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cc1[N+](=O)[O-] 409103858 XCKXPZNCWAFTIU-NVNXTCNLSA-N 301.258 3.268 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C(=O)O)cc1)CO2 96993441 GUILMHAISWZXDW-JYRVWZFOSA-N 310.305 3.052 30 40 DGEB C=CCNC(=S)Nc1nc(C)c(Br)cc1Cl 223918222 ROFXKWMIZZNGEG-UHFFFAOYSA-N 320.643 3.278 30 40 DGEB CN(CCOc1cccc(C#N)c1)C(=O)c1cccc2[nH]ccc12 95406177 AQOLVZWQQZVUPC-UHFFFAOYSA-N 319.364 3.191 30 40 DGEB Cc1ccc([C@@H](CNC(=O)Nc2ccc(C#N)cc2)N(C)C)cc1 58167915 NQGSJEWEBZHHPB-GOSISDBHSA-N 322.412 3.291 30 40 DGEB Cc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)CCS2(=O)=O 1652811 LXZWDAWTTUFPMD-NTCAYCPXSA-N 312.390 3.439 30 40 DGEB CCOC(=O)[C@H](C)Sc1nc2cc(OC)ccc2cc1C#N 410814 CYOFTDQIPKNOOE-JTQLQIEISA-N 316.382 3.159 30 40 DGEB O=C(/N=C1\c2ccccc2CN1c1ncccn1)c1cccs1 104778940 TWZLCDGDVIXXOL-HMMYKYKNSA-N 320.377 3.145 30 40 DGEB Cc1cccc(-n2c(SCC#N)nc3ccccc3c2=O)c1 2299919 WIKLXAFYLPXURA-UHFFFAOYSA-N 307.378 3.310 30 40 DGEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)N(C)C1CCCCC1 5198582 AMGWUURGQYXSTI-ZDUSSCGKSA-N 316.401 3.125 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCCc2ccccc21 8984926 OXXYOKYWDOMLAH-AWEZNQCLSA-N 306.365 3.305 30 40 DGEB CCOc1ccc(Cl)cc1/C=N/n1c(S)nnc1CC 408860039 XMNJRUIQTZYXRJ-OVCLIPMQSA-N 310.810 3.064 30 40 DGEB CCCCCCCNC(=O)C(=O)Nc1ccc(OC(C)C)cc1 408707394 ABSSWBSHDHYNHA-UHFFFAOYSA-N 320.433 3.499 30 40 DGEB CCN(CC)/C(N)=N/Cc1ccc(Oc2cccc(F)c2)nc1 97001355 DCRREXCPLZEDQD-UHFFFAOYSA-N 316.380 3.170 30 40 DGEB COC(=O)[C@@H](NCc1ccc(C#N)o1)c1ccc2ccccc2c1 97102490 YIUNCEMDHAZJBV-SFHVURJKSA-N 320.348 3.308 30 40 DGEB CN(C)C(=O)c1ccccc1NCCCOc1cccc(C#N)c1 95418372 YIQCZKJBLSTQPF-UHFFFAOYSA-N 323.396 3.141 30 40 DGEB N#C[C@@H]1C(=O)S[C@@H]2c3ccccc3C(=O)c3ccccc3[C@@H]21 5941128 IFEOEMPZFQACHC-ZMSDIMECSA-N 305.358 3.469 30 40 DGEB Cc1ccc(C)c(N/N=C(/C#N)c2nc(O)c3ccccc3n2)c1 18146079 FSDOKOQYUPEBLV-KQWNVCNZSA-N 317.352 3.292 30 40 DGEB CN1C=C(C(F)(F)F)C=CC1=C1C(=O)c2ccccc2C1=O 134495 FICREDBNLSIMPO-UHFFFAOYSA-N 305.255 3.268 30 40 DGEB COc1cccc(NC(=S)N/N=C/c2ccccc2OC)c1 3261670 ZTUAQRZZMFIEIA-GZTJUZNOSA-N 315.398 3.024 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 25103937 ZSNGOVLQYHXIBN-ZWKOTPCHSA-N 308.356 3.459 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ccc2c(c1)OCCO2 6399004 LDZADFNJHKTTOQ-UHFFFAOYSA-N 314.322 3.389 30 40 DGEB CN(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1 5688260 MGKZWTDSFJZBQQ-QGZVFWFLSA-N 310.357 3.181 30 40 DGEB N#Cc1ccc(OCCSc2nncn2-c2ccccc2)cc1 8707080 ARTWWHNCSJDHEW-UHFFFAOYSA-N 322.393 3.310 30 40 DGEB CC(C)Oc1ccc(NC(=O)[C@H](C)C2CCOCC2)cc1C#N 95439996 YECZDWKFLCDRQD-CYBMUJFWSA-N 316.401 3.347 30 40 DGEB Cc1nnc(N2CCS[C@H](c3ccccc3)C2)c(C#N)c1C 96483623 VCPXTCDFVDOFHX-INIZCTEOSA-N 310.426 3.260 30 40 DGEB Cc1ccc(-c2n[nH]c(/N=C(\O)[C@@H](C)OCC3CC3)n2)s1 57550061 HRHKPZZJMZAOAO-SECBINFHSA-N 306.391 3.245 30 40 DGEB C=C(Br)CNC(=O)[C@H]1C[C@@H]1c1ccc(C)s1 84205360 XBHPXQUFEGEYSZ-UWVGGRQHSA-N 300.221 3.185 30 40 DGEB COc1cc(/C=C\C(=O)c2oc(C)nc2C)cc(OC)c1OC 33374222 OYVMXPKCCHKFKS-SREVYHEPSA-N 317.341 3.213 30 40 DGEB Cn1c(-c2ccc(Br)cc2)cnc1SCC#N 6973014 CWPURRZHSZYRKK-UHFFFAOYSA-N 308.204 3.465 30 40 DGEB O=C1C[C@H]2c3ccccc3CCN2C(=O)/C1=C/Nc1ccccc1 100920649 VJFPHDGDWZEJTG-KJCUYJGMSA-N 318.376 3.081 30 40 DGEB CCN(CC)[C@@H](CNc1ncc([N+](=O)[O-])cc1C#N)CC(C)C 32829340 UPDBOAANZIRVSL-CQSZACIVSA-N 319.409 3.030 30 40 DGEB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(NC(=O)CC#N)cc1 103434925 XYHDKIQLNGXSAM-DVOMOZLQSA-N 313.401 3.093 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(C)nc1C(C)C 54424782 QLXPQRCCHHESML-QGZVFWFLSA-N 310.401 3.296 30 40 DGEB N#Cc1ccc(C(=O)OCC(=O)c2cc3ccccc3o2)cc1 3318469 CNSCANRYWIFBLF-UHFFFAOYSA-N 305.289 3.344 30 40 DGEB C=CCNC(=O)C(=O)c1c(-c2ccc(C)cc2)cc2ccccn12 408678710 UTTDMKZHYJRIDF-UHFFFAOYSA-N 318.376 3.400 30 40 DGEB COc1cc(/C=N/Nc2ccccc2C)c([N+](=O)[O-])cc1OC 4568528 HYIVKKXDZKVZCS-LICLKQGHSA-N 315.329 3.366 30 40 DGEB C[C@@H](Cn1cc(Br)cn1)Nc1ccc(CC#N)cc1 97095683 PBGNQXNSACGIFY-NSHDSACASA-N 319.206 3.212 30 40 DGEB COC(=O)CCCCCCCNC(=O)Nc1ccc(C#N)cc1 79106495 FCYZYZRIKHGRRV-UHFFFAOYSA-N 317.389 3.193 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)COc1cc(Cl)ccc1Cl 8711824 KPCBYFXZTYZIOJ-CQSZACIVSA-N 315.200 3.427 30 40 DGEB C#CC[C@H](OC(=O)c1cnn(C2CCOCC2)c1C)C(C)(C)C 97103241 QQJRWYDGSFDBOD-INIZCTEOSA-N 318.417 3.138 30 40 DGEB C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 245239579 KPRGOTLNGIBVFL-SBECISRQSA-N 302.414 3.058 30 40 DGEB in-vitro C[C@@H]1CCc2nc(N)c(C#N)c(-c3ccc(N(C)C)cc3)c2C1 20327305 JXSSOPUQSLRIFO-GFCCVEGCSA-N 306.413 3.393 30 40 DGEB N#Cc1ccc(Oc2ccc(I)cc2)nc1 36805025 CAWVXAWYTGCGSU-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB COc1ccc(C2=CC(=O)C(c3ccc(OC)cc3)=CC2=O)cc1 1596358 JZJYUHYPMJANNP-UHFFFAOYSA-N 320.344 3.323 30 40 DGEB Cc1ccc(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 7687968 WAGXGTDSQMPOBO-UHFFFAOYSA-N 319.364 3.489 30 40 DGEB CC(=O)/C=C1/NC(C(=O)c2ccccc2)=CN[C@@H]1c1ccccc1 104272964 WFPHMKZCSBAOBH-XYSGSMRZSA-N 318.376 3.118 30 40 DGEB C#CCN(CC#CC)C(=O)Nc1nc2ccc(CC)cc2s1 72304766 FXCPMZMAYMUBTR-UHFFFAOYSA-N 311.410 3.349 30 40 DGEB Cc1nc(Cn2c(C)nnc2-c2cccc(C#N)c2)sc1C 89559559 MUJALOQVHXMBJX-UHFFFAOYSA-N 309.398 3.247 30 40 DGEB Cn1c(N/N=C/c2ccc(Br)o2)nc2ccccc21 408658966 OMVMEOVGTVEWGQ-OVCLIPMQSA-N 319.162 3.375 30 40 DGEB Cc1cc(N2CCOCC2)ccc1/C=N/c1cccc(C(=O)O)c1 409066825 MKHUOOGQWOPGBU-DEDYPNTBSA-N 324.380 3.280 30 40 DGEB Ic1ccc(/C=N/Nc2ccccc2)o1 409001673 QEXBWZZGENIJGN-MDWZMJQESA-N 312.110 3.330 30 40 DGEB Cc1ccc(OCc2nc(SC(C)C)nc(N)c2C#N)cc1 223686311 XDAYNOLFHVVLHC-UHFFFAOYSA-N 314.414 3.318 30 40 DGEB COc1ccccc1/C=C/C=C/C(=O)c1c(O)cc(C)oc1=O 227173637 PYBCLNVQYFUENV-DLYLGUBQSA-N 312.321 3.115 30 40 DGEB C[C@@H](C(O)=Nc1ccc(C(C)(C)C)c([N+](=O)[O-])c1)n1cncn1 330031924 GABGFGKXHBWHDF-JTQLQIEISA-N 317.349 3.333 30 40 DGEB N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccc2c(c1)OCO2 411786 ZEAADEUPLNSMLA-MRXNPFEDSA-N 318.332 3.435 30 40 DGEB C=CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1 4073083 GEYUTMPUHYDZQL-UHFFFAOYSA-N 311.790 3.310 30 40 DGEB O=C1/C(=C/c2cc(O)c(O)c(Cl)c2)Oc2cc(O)ccc21 89807647 YBWHSNIJGWVIJN-ACAGNQJTSA-N 304.685 3.073 30 40 DGEB N#Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2F)cc1 2639902 YGBBKTZGCLILIS-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB COc1ccc2nc(/N=C(\N)Nc3ccc(C)cc3)nc(C)c2c1 59383099 MIXINERJPWJXCC-UHFFFAOYSA-N 321.384 3.314 30 40 DGEB CCOC(=O)c1cc(CC)sc1/N=C/C1C(=O)CCCC1=O 100772827 CDHJHWSZDRZMEJ-RQZCQDPDSA-N 321.398 3.128 30 40 DGEB COc1ccccc1/N=C1\NN=C(c2cc(C)[nH]c2C)CS1 23622549 DFAUYIBYQRSAMV-UHFFFAOYSA-N 314.414 3.368 30 40 DGEB C=C1[C@H]2C[C@@H](C[C@@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C 100350612 CTPRTHUOQXVXOZ-IMJJTQAJSA-N 305.443 3.264 30 40 DGEB C[C@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@@H](C)O1 13647351 IXPFAMKLLZWAFV-PHIMTYICSA-N 317.776 3.480 30 40 DGEB C=CCn1c(SCC(=O)NC2CCCC2)nc2ccccc21 4485689 CTVCPUCNTMEOAO-UHFFFAOYSA-N 315.442 3.373 30 40 DGEB O=C(C[n+]1ccc2ccccc2c1)N[C@H]1CCCc2ccccc21 7714326 ZSUSUTMXQKZGHT-FQEVSTJZSA-O 317.412 3.321 30 40 DGEB C/N=C1\S/C(=C\c2cccc(OC)c2OC(C)C)C(=O)N1C 19881720 NRCVZKKFXOHMEU-YGROJOGNSA-N 320.414 3.014 30 40 DGEB N#Cc1cc(F)ccc1CN1CCC[C@@H]1c1noc(C2CC2)n1 76047629 HBGDVEYQRGCVJZ-OAHLLOKOSA-N 312.348 3.295 30 40 DGEB Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1Br 306336757 GZBCTMFOBKRHHZ-UHFFFAOYSA-N 314.991 3.196 30 40 DGEB N#CCCN(CC(F)(F)F)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1 96444429 LKFBYKFMRZWVFQ-STQMWFEESA-N 314.282 3.234 30 40 DGEB Cc1cc(S(=O)(=O)/N=C(\O)Cc2c(C)cccc2C)c(C)o1 97094593 RXBZOTGGMSCDGZ-UHFFFAOYSA-N 321.398 3.401 30 40 DGEB NC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)cc1 6132929 HCGBPKDLXIWSMQ-GIJQJNRQSA-N 319.817 3.086 30 40 DGEB O=C1N[C@@H](c2ccccc2Cl)C(C(=O)c2cccs2)=C1O 1443348 BUFCYRHQQFLKCU-LBPRGKRZSA-N 319.769 3.267 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1cccc(N2CCCC2=O)c1 104986348 FXNYNWAESPBMTF-UHFFFAOYSA-N 301.390 3.243 30 40 DGEB Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21 532970 VUPLVNXXLZLDAX-CAOOACKPSA-N 316.158 3.387 30 40 DGEB N/C(Cc1ccccc1Cl)=N\OCc1ccc([N+](=O)[O-])cc1 58498029 VOKVKCZSZRLZMK-UHFFFAOYSA-N 319.748 3.280 30 40 DGEB Cc1ccccc1NC(=O)CSc1nc(O)cc(C)c1C#N 8670090 MSAGNURGBBQQJD-UHFFFAOYSA-N 313.382 3.007 30 40 DGEB CC(C)c1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)o1 14170964 KUBKROWCWXGXGN-JTQLQIEISA-N 316.386 3.184 30 40 DGEB COc1ccc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc1 7790624 GHIWHVUCBBNAAU-MLGOLLRUSA-N 306.431 3.230 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)C1(C#N)CCCCC1 72234124 POOWIUMRLDSRJM-OAHLLOKOSA-N 314.433 3.175 30 40 DGEB C[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)[C@H](O)c1ccc(F)cc1 195575324 OHZQRKYUYZAWRA-HWPZZCPQSA-N 315.304 3.140 30 40 DGEB C[C@H](NC(=O)C(C)(C)C#N)c1ccc(OCC2CC2)c(F)c1 96468554 AYHBNFZWSXMVBX-NSHDSACASA-N 304.365 3.341 30 40 DGEB CCOc1ccccc1OC1CCN(c2ccc(C#N)cn2)CC1 57140952 FSDDBWZSWLGZET-UHFFFAOYSA-N 323.396 3.400 30 40 DGEB COc1cccc([C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)c1 15021009 AKXOEGAYYADGKT-MRXNPFEDSA-N 301.367 3.042 30 40 DGEB Ic1ccc(/C=N/N=C\c2ccco2)cc1 16919237 CVWNSAVIRMTBTK-YVKOIJOCSA-N 324.121 3.337 30 40 DGEB CC(C)c1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1 17031398 RZWNLZQSOUPGKL-VNVZGKBTSA-N 306.431 3.264 30 40 DGEB COc1ccccc1/C=C/C(=O)c1cc(NC(C)=O)ccc1O 32502241 YECSMTBOWXTLFJ-VQHVLOKHSA-N 311.337 3.255 30 40 DGEB biogenic COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)cc1 102600010 QYPRBYLRUZASNE-QGTPRVQTSA-N 324.424 3.381 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccnn2CCc2ccccc2)c1 58332968 INPJZHAXSASVFB-UHFFFAOYSA-N 316.364 3.250 30 40 DGEB CC(=O)[C@H]1[C@@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4450387 HKIHEEQDLLDBIF-KURKYZTESA-N 305.381 3.165 30 40 DGEB C=C(C)CN1CCC(NC(=O)N[C@H](C)c2ccccc2)CC1 71879652 VTCHKNSAAVUVJX-OAHLLOKOSA-N 301.434 3.087 30 40 DGEB C=CCCC(=O)Nc1cc(OC)c(Br)c(OC)c1 95987090 OTIUCKZNGNQQOE-UHFFFAOYSA-N 314.179 3.371 30 40 DGEB C[C@@H]1CCC(=O)/C(=C/Nc2ccc(N3CCOCC3)cc2)C1 33644716 WJNCRECBEMIYKL-SXWSKBOKSA-N 300.402 3.208 30 40 DGEB CC[C@@H](/C(=N/O)c1ccc(-c2ccccc2)cc1)S(C)(=O)=O 96524555 DHJRVNUNIYPAQL-FWSRSQSESA-N 317.410 3.355 30 40 DGEB N#Cc1ccc(S(=O)(=O)/N=C(\O)C[C@H]2C=CCC2)cc1Cl 69873871 OYWVHKKHNZOBSK-JTQLQIEISA-N 324.789 3.213 30 40 DGEB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(C#N)cc3)o2)c1 4479487 HXOSTHYVDNVSHC-UHFFFAOYSA-N 318.336 3.477 30 40 DGEB CC(=O)c1sc(N/N=C\c2ccc(N(C)C)cc2)nc1C 31854453 QAVSCSRSILAQKR-SXGWCWSVSA-N 302.403 3.166 30 40 DGEB O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1 484477 TYVGXCPFDWHHNQ-UHFFFAOYSA-N 300.811 3.329 30 40 DGEB C/N=C1/S/C(=C\c2cccc(OC)c2OC(C)C)C(=O)N1C 103707133 NRCVZKKFXOHMEU-WBCCSYDZSA-N 320.414 3.014 30 40 DGEB N#Cc1ccccc1CSCCNC(=O)Nc1cccnc1 12565455 KJEVCGYPVVLJJY-UHFFFAOYSA-N 312.398 3.008 30 40 DGEB N#CCC(=O)Nc1nnc(SCc2ccccc2Cl)s1 16741702 NCYNEEBFOYJVAZ-UHFFFAOYSA-N 324.818 3.336 30 40 DGEB COc1ccc(/C=C/c2nc(C#N)c(NC3CC3)o2)cc1OC 8493391 TVGRYRBAUDDCDM-XBXARRHUSA-N 311.341 3.308 30 40 DGEB C=CCN1C(=O)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O 15010912 ILUUXDFEINLFFU-UVTDQMKNSA-N 319.382 3.316 30 40 DGEB CC/C(O)=N/S(=O)(=O)c1ccc(/N=N/N2CCCCC2)cc1 18099548 GDJZPEMMXGWYKU-BMRADRMJSA-N 324.406 3.226 30 40 DGEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccnn1C 79297919 RHQADFCKWNEQGX-MDZDMXLPSA-N 306.369 3.119 30 40 DGEB C=C(C)C[C@H](C)C(=O)N1CC2(CC(OC)(OC)C2)[C@H]1C(C)C 585126983 MRBYUCIMEPHRLY-LSDHHAIUSA-N 309.450 3.225 30 40 DGEB CC(C)=CC(=O)C/C(C)=C/C[C@@]12CC(=O)CC[C@@H]1OC(=O)C2 1772591293 RNQKBLDOWWXEBH-JMIFVHKESA-N 304.386 3.303 30 40 DGEB C=CCN1CCC(OC(=O)[C@](O)(/C=C/CC)C2CCCC2)CC1 1641776 XQKHEGYSDODBLT-LTMNZSFGSA-N 321.461 3.068 30 40 DGEB N#Cc1cccc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)c1 40549635 PBVSMJALZKATKT-FNORWQNLSA-N 318.311 3.174 30 40 DGEB Fc1cccc(Cl)c1/C=N/n1c(S)nnc1C(F)F 2789644 ILYYTVUGBNXYSH-SYZQJQIISA-N 306.700 3.179 30 40 DGEB N#Cc1ccc(Cc2cnc(NC(=O)c3ccoc3)s2)cc1 12742332 OXOMZUBUCYBKPS-UHFFFAOYSA-N 309.350 3.451 30 40 DGEB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(C#N)cc1 3590886 OAYUPJKHJHRRKC-UHFFFAOYSA-N 322.364 3.225 30 40 DGEB COC(=O)/C(=N/Nc1ccc(C)cc1)N1CCCc2ccccc21 13648272 JEUJJWQYXKPAKN-UZYVYHOESA-N 323.396 3.346 30 40 DGEB C=CCNc1nc(Nc2ccc(C)cc2C)c2cnn(C)c2n1 9569115 WAECRKDYSXULOD-UHFFFAOYSA-N 308.389 3.322 30 40 DGEB COc1cc(/C=C/C(=O)Nc2ccsc2)ccc1OCC#N 72288161 CTDCNOQMFJQLKY-HWKANZROSA-N 314.366 3.311 30 40 DGEB CCN(CC)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 5139425 LCYPBPWKIODAKD-WOJGMQOQSA-N 313.361 3.282 30 40 DGEB CC(C)/N=C(N)\N=C(/N)Nc1cc2ccccc2c2ccccc12 5834517 NPRXDSFORVQYFB-UHFFFAOYSA-N 319.412 3.443 30 40 DGEB CCOC(=O)c1ccsc1NC(=O)c1ccc(C#N)cc1 4275704 NACVPLUTYGVDBA-UHFFFAOYSA-N 300.339 3.049 30 40 DGEB Cc1cc(C)n(-c2ccccc2CNC(=O)C2(C#N)CCCC2)n1 96473369 UIAJGWKSJJDIHY-UHFFFAOYSA-N 322.412 3.189 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)c1 31263659 AZEJNXLJJWCERO-SFHVURJKSA-N 322.364 3.368 30 40 DGEB N#Cc1nc(C2CC2)oc1N1CCN(CC2CCCCC2)CC1 29248226 LYQUQTOPSSTMCL-UHFFFAOYSA-N 314.433 3.126 30 40 DGEB N#Cc1ccc(NC(=O)NCc2ccc(N3CC=CC3)cc2)cc1 101225453 KNELYXGBSLLINW-UHFFFAOYSA-N 318.380 3.256 30 40 DGEB C[C@H]1CCC[C@@H](C)N1CCOc1cc([N+](=O)[O-])ccc1C#N 1661272 ABMTYDQDGFSNKM-BETUJISGSA-N 303.362 3.108 30 40 DGEB COc1ccc(C(=O)N2C[C@@]3(C)[C@@H]4CC[C@]3(C)[C@@]2(C#N)C4)cc1 100867216 AYMVVMFGAXXRTM-FCLVOEFKSA-N 310.397 3.240 30 40 DGEB Cc1ccc(/N=C(/CC(=O)NC(=O)CC#N)c2ccccc2)cc1 104827043 UFHKRPXJOVSKGR-FXBPSFAMSA-N 319.364 3.062 30 40 DGEB CCSc1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)cn1 70031136 OAJCIPDABRWWEV-LLVKDONJSA-N 303.412 3.449 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(NC(C)=O)cc1 23715176 DOTPYDGVSOMSKX-GOSISDBHSA-N 321.380 3.398 30 40 DGEB C[C@@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)F)cc1 58171000 ICIFPFUXDYWVCV-MRVPVSSYSA-N 322.340 3.385 30 40 DGEB Cc1oc(-c2ccccc2)nc1CC(=O)N(CCC#N)C(C)C 69529785 VLHWTJDRBMVHDH-UHFFFAOYSA-N 311.385 3.343 30 40 DGEB C=CCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C 5951079 HJPDRHFUOBDRSL-UHFFFAOYSA-N 304.463 3.486 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(Br)cc1 409107168 QQIUGYCJXUFBCH-OVCLIPMQSA-N 321.134 3.198 30 40 DGEB N#Cc1ccccc1OCCCCN1C(=O)c2ccccc2C1=O 36772311 BFEZKMFSVHUJFO-UHFFFAOYSA-N 320.348 3.013 30 40 DGEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C#N)cc1 409229848 AKNBECMSUPQNPU-KGENOOAVSA-N 321.380 3.154 30 40 DGEB O=C1CSC(=S)N1/N=C\c1cccc(Cl)c1Cl 409350117 XISDZUMLDKBNAZ-PQMHYQBVSA-N 305.211 3.188 30 40 DGEB COc1ccc(CNc2ccc(F)cc2C#N)c(OC)c1OC 96429202 SDJUEIGFQSLFRR-UHFFFAOYSA-N 316.332 3.335 30 40 DGEB C=CCN(Cc1ccccc1)C(=O)c1c[nH]c2ccccc2c1=O 58267363 XOWCXCGYLNGRHD-UHFFFAOYSA-N 318.376 3.357 30 40 DGEB C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OCC 4320996 MKCUBFQYNXSDSC-KPKJPENVSA-N 319.744 3.067 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1ccc(C#N)cc1F 11296318 QEXZPYJRHKZECN-GFCCVEGCSA-N 324.311 3.080 30 40 DGEB Cc1ccc(CN(CCC#N)CCC#N)cc1Br 152829219 IBROAIQENAGBDW-UHFFFAOYSA-N 306.207 3.387 30 40 DGEB Cc1cc2n(c(=O)c1C#N)CCN2c1cccc(C(F)(F)F)c1 997671 JDCCZYGRBYJTHW-UHFFFAOYSA-N 319.286 3.199 30 40 DGEB CCOC(=O)c1cc2sc(Br)cc2n1CC#N 1338252 OVIZSSSYCBDMMH-UHFFFAOYSA-N 313.176 3.166 30 40 DGEB CCc1ccc(OCc2nnc(SCC#N)n2CC)cc1 4169187 CCDKAPVHEQFXFN-UHFFFAOYSA-N 302.403 3.055 30 40 DGEB COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1OC)O2 429846 GCXKJXNIWQZXKK-MHWRWJLKSA-N 310.305 3.098 30 40 DGEB C#Cc1cccc(NCc2nc(-c3cccc([N+](=O)[O-])c3)no2)c1 55832553 NBUILKDIYFEPSR-UHFFFAOYSA-N 320.308 3.238 30 40 DGEB CN1C(=O)S/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O 4545312 YLVCNSGPGOAFDM-RIYZIHGNSA-N 310.334 3.484 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(Br)cc2)nc1 408750800 RXFYAMNGEHRLIJ-CHHVJCJISA-N 321.134 3.198 30 40 DGEB CC(C)c1ccc(-n2nnnc2Sc2ncccc2C#N)cc1 8194187 IJRYKUXBWDMFIA-UHFFFAOYSA-N 322.397 3.204 30 40 DGEB C[C@@H](NS(=O)(=O)CC1CCCCC1)c1ccc(C#N)cc1 72230519 GFGUUXNCDWGOBN-CYBMUJFWSA-N 306.431 3.119 30 40 DGEB COc1ccc(C2=C/C(=N/Nc3ccc(C)cc3)C(=O)O2)cc1 408726147 QBLCYMCHEFSHCC-SILNSSARSA-N 308.337 3.369 30 40 DGEB C=CCN1C(=O)CC[C@]12CCCN(Cc1ccoc1)[C@H]2CC 96038513 RTGVAEDRXFBMKK-WMZOPIPTSA-N 302.418 3.201 30 40 DGEB C[C@@]1(C(=O)Nc2ccc(C#N)cc2)CC(c2ccccc2F)=NO1 96192493 UDAHBLKTQBDEKN-SFHVURJKSA-N 323.327 3.219 30 40 DGEB O=C1C(=O)[C@@H](CCc2ccccc2)C(=O)/C1=C/c1ccccc1 1610559 RIIOFXCSIBZUIM-MUBYSKIDSA-N 304.345 3.040 30 40 DGEB Cc1c(C(=O)Nc2ccc(OCC#N)cc2)oc2c1C(=O)CCC2 40544279 KTWBYEGRBWRGIB-UHFFFAOYSA-N 324.336 3.262 30 40 DGEB N#CCSc1nc2ccsc2c(=O)n1-c1ccccc1F 32100302 UBTCNOGLPNHKQS-UHFFFAOYSA-N 317.370 3.202 30 40 DGEB CCCc1ccc(C#N)cc1OS(=O)(=O)c1ccccc1 1615709 IQIAREPBMLUTNL-UHFFFAOYSA-N 301.367 3.278 30 40 DGEB Cc1cc[n+](CC(=O)c2ccc(Br)cc2)c(C)c1 1668594 LKEWGSMECFJYQZ-UHFFFAOYSA-N 305.195 3.236 30 40 DGEB COc1ccc(OC)c([C@H]2CCCN2C[C@H](C#N)CCC#N)c1 25233037 OQMFPLIINGQLBW-WMLDXEAASA-N 313.401 3.284 30 40 DGEB C[C@@H](NC(=O)CO/N=C/c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2 107445638 IEAPLAHGKCBITI-SPCOOCAMSA-N 306.431 3.040 30 40 DGEB N#CCCn1ncc2c(N[C@@H]3CCCc4ccccc43)ncnc21 65542879 PVNFFUORYBBPFO-MRXNPFEDSA-N 318.384 3.229 30 40 DGEB Cc1c(C(=O)/C=C/c2ccc(C#N)cc2)c(C#N)c2n1CCC2 65589682 YMFXFKHMRHTRHJ-CMDGGOBGSA-N 301.349 3.382 30 40 DGEB O=C1C=C(/C=C/c2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C1 14615954 NZGGCMIUTMKVIG-WADNSWHXSA-N 310.349 3.204 30 40 DGEB biogenic,in-vitro C#CC[C@@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17023210 GWRWQCXXBJFGRN-IVDGFRAVSA-N 316.317 3.484 30 40 DGEB CN(C)Cc1c(O)ccc2c1O/C(=C\c1cccc(F)c1)C2=O 20518743 FFQXYFGODHNBNW-SXGWCWSVSA-N 313.328 3.209 30 40 DGEB Cc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCCO3 31943584 WFNVDTVLHVDZNI-UHFFFAOYSA-N 305.337 3.036 30 40 DGEB COc1cc(C#N)ccc1OCC(=O)Nc1cc(C)ccc1C 4494095 OHOOKGOKYKKWMT-UHFFFAOYSA-N 310.353 3.201 30 40 DGEB Cc1cccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)c1 1093713 ZGCKYZNKSAMKIW-KEBDBYFISA-N 322.437 3.165 30 40 DGEB COc1ccccc1[C@@H](C)N[C@H](C)C(=O)Nc1cccc(C#N)c1 57679377 DTWJPDQTCYPAQU-ZIAGYGMSSA-N 323.396 3.245 30 40 DGEB Cc1nc(C(=O)N2c3ccccc3N(C)CC[C@H]2C)ccc1C#N 76023030 UTXKDTIHDPZQNN-CYBMUJFWSA-N 320.396 3.137 30 40 DGEB N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2s1 89835026 RCVBTEHQRLWOJG-CYBMUJFWSA-N 307.378 3.220 30 40 DGEB CC(=O)N1CCc2cc(Nc3ccc([N+](=O)[O-])cc3C#N)ccc21 25370267 YIIMLHKILJXCPY-UHFFFAOYSA-N 322.324 3.119 30 40 DGEB O=C[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 218634190 IWTFHVZSBBEJHM-PMPSAXMXSA-N 320.797 3.095 30 40 DGEB N#Cc1cc(N)c(Br)n1Cc1ccc(Cl)cc1 225889578 JXGSDEJPNRWBIN-UHFFFAOYSA-N 310.582 3.406 30 40 DGEB N#Cc1c(Cc2ccccc2F)nn(Cc2ccccc2F)c1N 225841091 JUYTUGHBQWRCPW-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB CCCCOc1ccc(NC(=O)C(C)(C)OCC)cc1C#N 225814092 QUYFYQPNAAZWBL-UHFFFAOYSA-N 304.390 3.491 30 40 DGEB Cc1ccn(CC(=O)c2ccc3ccccc3c2)c(=O)c1C#N 97094730 HNCGXEBVFYDQTG-UHFFFAOYSA-N 302.333 3.065 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cncc(Br)c1 620317256 RFBLEJBCAJRXEO-BETUJISGSA-N 307.191 3.167 30 40 DGEB N#CCCCOc1cccnc1NC(=O)CCc1ccccc1 69581808 JRXWOHUMWUMDFO-UHFFFAOYSA-N 309.369 3.335 30 40 DGEB C=CCN(C(=O)CSc1nnc2ccccn12)c1ccccc1 8528386 QSECXGZGJUTKCH-UHFFFAOYSA-N 324.409 3.041 30 40 DGEB CN(CCOc1cccc(Cl)c1)C(=O)c1cccc(C#N)c1 21962073 DULWWGQFQNWSEV-UHFFFAOYSA-N 314.772 3.363 30 40 DGEB C=CCN(C(=O)COC(=O)c1ccccc1C)c1ccccc1 51356325 RDDLCGFFRQUHLZ-UHFFFAOYSA-N 309.365 3.371 30 40 DGEB COc1cc(C)c([C@H](C)NC(=O)c2cccc(C#N)c2)cc1OC 36394695 BVHYNVJPOKKCDP-ZDUSSCGKSA-N 324.380 3.375 30 40 DGEB COc1cccc(/C=C2\Oc3cc(OCC(C)=O)ccc3C2=O)c1 12876816 YYHOEVASHDHJBD-NVMNQCDNSA-N 324.332 3.279 30 40 DGEB biogenic N#Cc1ccccc1OCC(=O)OCc1nc2ccccc2s1 8141993 BMTUIKPZVWXXJK-UHFFFAOYSA-N 324.361 3.290 30 40 DGEB C=CCNC(=O)Nc1ccccc1CN(C)C(=O)OC(C)(C)C 70040228 KEIYVVAHEYZORH-UHFFFAOYSA-N 319.405 3.361 30 40 DGEB N#Cc1cccc(S(=O)(=O)Oc2ccc3ccccc3c2)c1 16092081 XWAXEVPHIGMELJ-UHFFFAOYSA-N 309.346 3.479 30 40 DGEB CC(C)Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cc1 17055455 IILZQSIBESZFCB-WPIBOPBSSA-N 320.458 3.339 30 40 DGEB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@]1(O)CCC2=O 2049238461 XEYANIGWTWXVBC-QWXYKEQDSA-N 302.414 3.202 30 40 DGEB Cc1ccc(S(=O)(=O)NN=C2C3CC4CC(C3)CC2C4)cc1 134745 VOIAHSSFOOWDCO-UHFFFAOYSA-N 318.442 3.085 30 40 DGEB Cc1nnc(N(Cc2ccco2)C(=O)c2ccc(C#N)cc2)s1 1349032 RHYMBXHNOFPDFG-UHFFFAOYSA-N 324.365 3.158 30 40 DGEB S=C(N/N=C/c1ccccc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2 102923073 LLPFHMYRJNWXKX-SNVCCPRVSA-N 307.850 3.327 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccc(CN3CCCC3)cc2)c1 28162965 FJJZMEBVLUWYSZ-UHFFFAOYSA-N 305.381 3.406 30 40 DGEB CCN(CC)C(=O)C1CCN(c2ccc(Cl)cc2C#N)CC1 69615894 AMUNEWWWZXXQCW-UHFFFAOYSA-N 319.836 3.296 30 40 DGEB Fc1ccccc1CO/N=C/Nc1ncnc2sccc12 4013862 JBYJCUVJZGNEAR-UHFFFAOYSA-N 302.334 3.402 30 40 DGEB CC[C@@](C)(C#N)NC(=O)CCc1ccccc1OC(F)(F)F 66645190 FVLAOYGBNKULSC-AWEZNQCLSA-N 314.307 3.326 30 40 DGEB CCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2ccccc21 408692808 VXLFXXNQGAXFFV-GZTJUZNOSA-N 309.329 3.410 30 40 DGEB COc1cccc(/C=N/c2ccc(O)cc2)c1O[C@@H](C)C(=O)O 409238259 WOPODBOJVZOGAI-HPAYWCODSA-N 315.325 3.003 30 40 DGEB Cc1cc(C)c(C#N)c(N2CC(Cn3ccnc3C(C)C)C2)n1 2087122364 HBJDPFUKTBQKOR-UHFFFAOYSA-N 309.417 3.026 30 40 DGEB Oc1ccc(Cl)c(/C=N/C[C@H]2COc3ccccc3O2)c1 186711 AHXIGGHCYZNKTB-VFJJTOLMSA-N 303.745 3.305 30 40 DGEB CC1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1 8318182 AITJBPUIFDIIEI-UHFFFAOYSA-N 309.413 3.470 30 40 DGEB C#Cc1cccc(N(CC)C(=O)c2cc3ccccc3c(=O)[nH]2)c1 69656270 BUYCIRLDTASSEQ-UHFFFAOYSA-N 316.360 3.176 30 40 DGEB CN1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1 5180161 XGJTUPCWUPRTEE-UHFFFAOYSA-N 318.380 3.118 30 40 DGEB CCCc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)o1 20196664 ONFBGJAKKPMDEP-XDHOZWIPSA-N 302.374 3.373 30 40 DGEB CN(Cc1ccc(Cl)s1)C(=O)COc1ccccc1C#N 7979478 KLYOIUASUVMDSE-UHFFFAOYSA-N 320.801 3.311 30 40 DGEB COCCn1c(C)cc(/C=N/OCc2ccccc2C#N)c1C 408597066 VKYDFVVOEMTRGW-UDWIEESQSA-N 311.385 3.174 30 40 DGEB C#CCOc1ccc(OC)cc1C=C1C(=O)c2ccccc2C1=O 409392319 OYDPJSJAYYEWAP-UHFFFAOYSA-N 318.328 3.170 30 40 DGEB C[C@H](Sc1cc(C#N)ccn1)C(=O)NCCC1=CCCCC1 77907403 CLCRFSLTMIUBDS-ZDUSSCGKSA-N 315.442 3.441 30 40 DGEB Cc1ccc(C[C@@H](Nc2cc(C#N)ncn2)c2ccccn2)cc1 572679481 YPBMTFHTPXJNFX-GOSISDBHSA-N 315.380 3.448 30 40 DGEB C=CCN1C(=O)/C(=C/c2c[nH]nc2C(C)(C)C)SC1=S 48984868 DPVVSPWVKWXIFU-YFHOEESVSA-N 307.444 3.094 30 40 DGEB Cc1ccc(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 54124137 SIRUJOKNHXHOQS-UHFFFAOYSA-N 305.381 3.361 30 40 DGEB C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccc(O)cc1 56678315 GSEPOAUOUIHPFD-VCHYOVAHSA-N 303.362 3.242 30 40 DGEB COc1cc(CCC(=O)N(C)c2cccc(C#N)c2)cc(OC)c1 58066125 IXRBLRQTQGPJRM-UHFFFAOYSA-N 324.380 3.171 30 40 DGEB CSc1nn(CN(CCC#N)[C@@H](C)C2CC2)c(=S)s1 69737765 ALBMBALTHFXWQW-VIFPVBQESA-N 314.505 3.368 30 40 DGEB Cc1c(Cl)cccc1NS(=O)(=O)c1cccc(C#N)c1 6316106 WNDLADSSNXWKPR-UHFFFAOYSA-N 306.774 3.321 30 40 DGEB C=C(CC/C=C(\C)CO)[C@@H]1CC=C(COC(=O)C(C)C)[C@H](O)C1 2332243309 BDDPRVNTPOUYAC-JMCXHLQVSA-N 322.445 3.158 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(F)cc1 8300528 GUSJCGSSQHSNIT-HEHGZKQESA-N 319.449 3.009 30 40 DGEB biogenic,in-vitro CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F 545957 ILADKSKRQKUMHF-MRXNPFEDSA-N 311.312 3.315 30 40 DGEB CC(=O)OC1=C(c2ccc(F)cc2)C(=O)c2ccccc2C1=O 3106557 ONUQIYYHQZJXOD-UHFFFAOYSA-N 310.280 3.179 30 40 DGEB C[C@@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccn1 57991630 WRRPVCZENVMRAG-SNVBAGLBSA-N 300.749 3.489 30 40 DGEB Cc1ccc(/C=C/C(=O)C(C(=O)O)=C2SCCCS2)o1 62716101 FQLBJMAXSHIZQR-AATRIKPKSA-N 310.396 3.337 30 40 DGEB CC(C)C(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](C=O)c1ccccc1 114367551 PUVFTZPTKHFDCC-ZWKOTPCHSA-N 323.392 3.449 30 40 DGEB Cc1cc(S[C@H]2CCOC2=O)n2c(nc3ccccc32)c1C#N 4269848 QEZZKNVCXKBNRC-AWEZNQCLSA-N 323.377 3.075 30 40 DGEB CC(/C=N/n1c(S)nnc1-c1cc(C)n[nH]1)=C\c1ccccc1 6786196 CSRRLOZTJJYBPL-VFOYLBQGSA-N 324.413 3.203 30 40 DGEB CN(Cc1cccc(C#N)c1)Cc1cnn(Cc2ccccc2)c1 16429886 XYCXPOXDXSAAMI-UHFFFAOYSA-N 316.408 3.435 30 40 DGEB C#CCN(C(=O)C[C@@H](C)c1cccc(OC)c1)c1nccs1 96460714 MZQCIZIIBBWECS-CYBMUJFWSA-N 314.410 3.312 30 40 DGEB N#CCOc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 408931123 HLMSWAHZJSIOEL-RCCKNPSSSA-N 321.380 3.176 30 40 DGEB C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 33958705 LZYYARPYIJRHBP-LNHOACLJSA-N 316.317 3.359 30 40 DGEB CN(Cc1ccccc1)c1nn(-c2ccccc2Cl)nc1C#N 256047921 PIYGDLSUAKJNIF-UHFFFAOYSA-N 323.787 3.429 30 40 DGEB N#Cc1c(C#N)c(-c2ccccc2)n(/N=C\c2ccccc2)c1N 5822524 XNHOQZIJDHITDO-QRVIBDJDSA-N 311.348 3.363 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 14904330 HRCFICFHZXGNIJ-WERNOVKHSA-N 302.414 3.058 30 40 DGEB in-vitro O=C(n1nc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)F 2530934 HZDXSZUXGKZNPR-UHFFFAOYSA-N 300.080 3.123 30 40 DGEB N#CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 21465802 FLBQZPMMLVFGLN-UHFFFAOYSA-N 306.661 3.189 30 40 DGEB CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1/C=N/c1cc(C)ccn1 102926065 OCSVGRYYDCLAOV-YODDIOPGSA-N 306.369 3.440 30 40 DGEB CCOc1ccc(C(=O)/C=C2/Nc3cc(C)ccc3OC2=O)cc1 100820631 BQLQINALIIQEQZ-LFIBNONCSA-N 323.348 3.491 30 40 DGEB Cc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1[N+](=O)[O-] 52412219 JQZKAZOZXVESAY-LICLKQGHSA-N 309.329 3.236 30 40 DGEB Cc1cccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)c1 2214076 MTINXHXFRMCURU-YVLHZVERSA-N 309.365 3.378 30 40 DGEB COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1F 13092470 BSEMFXCCMUMHTR-VCHYOVAHSA-N 302.305 3.369 30 40 DGEB O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)Nc2ccccc21 4029293 MZIDKDPPIHIDQR-ZYRCVNFHSA-N 319.360 3.055 30 40 DGEB biogenic COCC(=O)Nc1cc(C(F)(F)F)ccc1SCCC#N 69812103 JOOCKMHDPUABPQ-UHFFFAOYSA-N 318.320 3.296 30 40 DGEB C=C(C)CN1CCC(NC(=O)N[C@H](C)c2ccc(C)s2)CC1 89656297 HMJVNVZFLRRALT-CQSZACIVSA-N 321.490 3.457 30 40 DGEB N#CCCCOc1cccc(CNC[C@@H]2CCCn3ccnc32)c1 89780700 SYVZHVCACLHNFS-KRWDZBQOSA-N 324.428 3.233 30 40 DGEB O=C(O)c1ccc(-c2ccc(/C=N\Nc3ccccn3)o2)cc1 408731262 ZSWZLJLDLWTLFM-ODLFYWEKSA-N 307.309 3.486 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 70030115 HDXMSXHYBPLBLF-YUMQZZPRSA-N 308.186 3.013 30 40 DGEB Cc1cccc(OCCN2C(=O)/C(=N\O)c3c(C)ccc(C)c32)c1 46085243 SMMOTRNLTNGQPZ-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB N#Cc1cc2ccccc2nc1N1CC(N2C[C@H]3CCC[C@H]3C2)C1 1889130266 LFORTQBFTMBKTO-IYBDPMFKSA-N 318.424 3.027 30 40 DGEB CCCCCCCNC(=O)C[C@H](CO)NCCCCCCC 98001328 LAVNZBISHXWRMG-QGZVFWFLSA-N 314.514 3.384 30 40 DGEB C=C1[C@H]2C[C@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C 3852080 CTPRTHUOQXVXOZ-FVQBIDKESA-N 305.443 3.264 30 40 DGEB CN(CCC#N)C(=O)c1cc(Br)ccc1Cl 37247637 JTYFPASFOGVZIL-UHFFFAOYSA-N 301.571 3.088 30 40 DGEB Cc1csc(C2=C(N)N(c3ccccc3C(C)C)CC2=O)n1 12321157 IIMUAGQDZVYUBL-UHFFFAOYSA-N 313.426 3.292 30 40 DGEB CC(C)C[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)N1CCCC1 24831370 QXTPNQUVTFZMSJ-INIZCTEOSA-N 316.405 3.389 30 40 DGEB CCOC(=O)c1oc2ccc(/C=N/CCCO)c(Cl)c2c1C 3151584 BEAIZODPPLVYPT-GIJQJNRQSA-N 323.776 3.373 30 40 DGEB COc1ccc([C@H](C#N)NC(=O)CC2=CCCCC2)c(OC)c1 78610134 YZMYMSURGDDZGF-INIZCTEOSA-N 314.385 3.275 30 40 DGEB N#C[C@@]1(NC(=O)C[C@@H]2CCCc3ccccc32)CCSC1 72273260 SLHDCKWMSFRXIJ-YOEHRIQHSA-N 300.427 3.012 30 40 DGEB CC(C)(C)OC(=O)N1CCC(C#N)(Cc2ccccn2)CC1 88241451 PMPCDCLLGNAWBQ-UHFFFAOYSA-N 301.390 3.165 30 40 DGEB CC1(C)OB(c2csc(-c3ccc(F)c(F)c3)n2)OC1(C)C 198091908 FMXFHNUDDMAORZ-UHFFFAOYSA-N 323.173 3.388 30 40 DGEB CCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C#N 225793252 UMORDTFFVMGYQB-KRWDZBQOSA-N 304.390 3.347 30 40 DGEB CC(C)Oc1ncc(C(=O)[C@@H](C#N)c2ccccn2)cc1Cl 93244560 BSMADIFVIWXIEN-LBPRGKRZSA-N 315.760 3.407 30 40 DGEB CC1(C)OB(c2cc(F)cc(N3CCCCC3)c2)OC1(C)C 385892373 DHHURVQRTLJLNA-UHFFFAOYSA-N 305.202 3.115 30 40 DGEB Cc1nnc(Sc2nnc(-c3cccs3)o2)c(C#N)c1C 390834154 SWXHUQHNAZHGMF-UHFFFAOYSA-N 315.383 3.228 30 40 DGEB C=CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1 14034738 CZJOMHPDQQFXGG-UHFFFAOYSA-N 311.337 3.290 30 40 DGEB O=C(COC(=O)c1cc2ccccc2o1)C1=C[C@@H]2C=CC=C[C@@H]2O1 19626821 UALAGWRPJTYHGP-WFASDCNBSA-N 322.316 3.184 30 40 DGEB CCO[C@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccc(O)cc1 6418452 BMWJLHQCAYVVIT-RXBGNRNISA-N 311.337 3.326 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 3954046 HBNWWAPEFHXKKT-OWLVHUDESA-N 318.457 3.240 30 40 DGEB in-vitro O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1cccs1 3180821 WOSUQKBEKQZXLS-UHFFFAOYSA-N 309.414 3.333 30 40 DGEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(O)cc2)c1C 3537661 JWSWEXJCOVFVAO-UHFFFAOYSA-N 313.353 3.036 30 40 DGEB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(CC#N)cc1 29972318 WFDYERCGXJBTMY-UHFFFAOYSA-N 304.346 3.001 30 40 DGEB O=C(O)c1cc(N/N=C/c2cccc([N+](=O)[O-])c2)ccc1Cl 4920854 AAQQETKTYDSHAO-LZYBPNLTSA-N 319.704 3.392 30 40 DGEB N#Cc1c(NC(=O)c2csc([N+](=O)[O-])c2)sc2c1CCC2 96998539 VZVRPLYVLZBBPN-UHFFFAOYSA-N 319.367 3.330 30 40 DGEB CCc1csc([C@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 72282301 XUAVNBZKXLSHCO-ZDUSSCGKSA-N 317.458 3.495 30 40 DGEB C=C(C)CN(CC)C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1 74575288 TUCIGJFBSOWRCJ-IRXDYDNUSA-N 302.418 3.372 30 40 DGEB C=CCN(C)Cc1ccc(C(=O)N2CCn3cccc3[C@@H]2C)cc1 75138202 KTCSDRLMLIZREA-INIZCTEOSA-N 323.440 3.323 30 40 DGEB C(=N\c1ccc2c(c1)OCO2)\c1ccc(N2CCOCC2)cc1 409101295 XSFKTUHNMRSUAN-UNOMPAQXSA-N 310.353 3.003 30 40 DGEB CC(C)c1noc([C@H]2CCCCN2C(=O)c2cccc(C#N)c2)n1 40714548 DUFBAPPRPKPCJF-OAHLLOKOSA-N 324.384 3.432 30 40 DGEB N#CCC[C@H](C#N)CN1CCC[C@@H](c2nc3ccccc3[nH]2)C1 195544408 FZIBGVJAPDFWHU-HUUCEWRRSA-N 307.401 3.186 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@@H]3CCCC[C@H]23)cc1 16932844 DMMBEHSEYHPDKW-KFIGFNQKSA-N 306.431 3.230 30 40 DGEB C=CCO[C@@H]1CCN(C(=O)C2(F)CCC2)[C@H]1Cc1ccccc1 1565547766 RZEOHNUUMQYVKO-DLBZAZTESA-N 317.404 3.293 30 40 DGEB Cc1cc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)no1 9203957 VCOTVQINEDZQEQ-UHFFFAOYSA-N 310.338 3.231 30 40 DGEB C=CCn1cnnc1Sc1nc2cc(C)nn2c2ccccc12 40501221 BLNCDDQCZKLOGI-UHFFFAOYSA-N 322.397 3.120 30 40 DGEB N#Cc1c(F)cccc1NCCc1cc(F)cc2c1OCOC2 58416699 KFKAQYMKPVFNOJ-UHFFFAOYSA-N 316.307 3.358 30 40 DGEB O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)Cc2ccccc21 63427858 WJBYITVUPRFCIO-MDWZMJQESA-N 323.304 3.188 30 40 DGEB N#Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1 4025281 NXZOTQJMDNPOAX-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB N#C[C@@H](NC(=O)C[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1 68457143 YIGDTSRTOVUYMK-ZWNOBZJWSA-N 313.184 3.243 30 40 DGEB COc1ccc(N2CCC(NCc3cccc(C#N)c3)CC2)cc1 71924587 ITEBMPSKJDCBLN-UHFFFAOYSA-N 321.424 3.325 30 40 DGEB CSCc1cc(F)ccc1CNC(=O)C1(C#N)CCCC1 87435524 UJRZUPKBXQXYKD-UHFFFAOYSA-N 306.406 3.389 30 40 DGEB C#CCOC(=O)c1ccc(OC)c(OCc2ccccc2C)c1 216803481 YAEKPAYUVXXQCI-UHFFFAOYSA-N 310.349 3.373 30 40 DGEB Cc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218480316 TULJCPXNXQPGJJ-SQNIBIBYSA-N 311.406 3.383 30 40 DGEB C=C[C@](C)(CC)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1 134969757 XLXMPQRLHJKEOX-QGZVFWFLSA-N 310.438 3.058 30 40 DGEB COc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)o1 198093876 SUSXQSDTUNSTNK-UHFFFAOYSA-N 300.163 3.254 30 40 DGEB C=C(C)CN(CC)C(=O)NCc1nnc(-c2ccccc2)s1 95414418 LNUHWQIGXABLNP-UHFFFAOYSA-N 316.430 3.313 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C 575229203 XFBUZQAUNLRYCT-YEYGNOCGSA-N 312.409 3.104 30 40 DGEB Cc1ccccc1/C=N/O[C@H](C)C(=O)NCC1CCCCC1 40159337 WXFKBGDTVZXJTI-OOWUWCJESA-N 302.418 3.431 30 40 DGEB N#Cc1nnc2cc(-c3ccccc3)nn2c1-c1cccs1 1590879 BXUZLGUVYMLPFD-UHFFFAOYSA-N 303.350 3.391 30 40 DGEB C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C 6302765 QNYDCAMRMGFVPS-SFHVURJKSA-N 323.392 3.065 30 40 DGEB C#CC(CC)(CC)NC(=O)COc1cccc(Br)c1 3451144 WATHOPJYZXHIRP-UHFFFAOYSA-N 324.218 3.136 30 40 DGEB Cc1nc2ccc(C(=O)OCc3ccc(C#N)cc3)cc2nc1C 6847899 ZRKZBFWZPXUGBZ-UHFFFAOYSA-N 317.348 3.475 30 40 DGEB C#CCN(Cc1ccco1)C(=O)C[C@@H]1CCOc2ccccc21 71910384 KFMQSFYZTHPJSI-HNNXBMFYSA-N 309.365 3.198 30 40 DGEB C=CCOc1cc(C(=O)Nc2cnn(CC)c2)cc2occc12 72240225 DVFVXZXPKWTABV-UHFFFAOYSA-N 311.341 3.466 30 40 DGEB Cc1ccccc1Cn1nc(Cc2ccccc2F)c(C#N)c1N 225844267 GTOQRGRPTRRJHS-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CCOCCn1c(C#N)cc(N)c1Oc1ccccc1Cl 225881485 DFINRYVYVWNDIA-UHFFFAOYSA-N 305.765 3.424 30 40 DGEB C=CCOC[C@@H]1C[C@H]2OCCN(Cc3ccc(F)cc3)[C@@H]2C1 96250424 BOJGAKMHKLZJOQ-CGTJXYLNSA-N 305.393 3.008 30 40 DGEB CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccc(O)cc1 6418455 BMWJLHQCAYVVIT-VHUCWBOISA-N 311.337 3.326 30 40 DGEB C[C@H](OC(=O)C1CCCCC1)C(=O)Nc1cccc(C#N)c1 6376847 ZBUQZUUBFFFDTD-LBPRGKRZSA-N 300.358 3.009 30 40 DGEB CCOC(=O)C1CCN(CC#C[C@]2(C)CCCC(C)(C)O2)CC1 6668840 BRLJMXBCXSXEHS-IBGZPJMESA-N 321.461 3.003 30 40 DGEB O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2 7905318 KYINVWJYWOIRCP-SOFGYWHQSA-N 318.332 3.497 30 40 DGEB N#Cc1cccc(OCC(=O)N[C@@H]2CCCc3ccccc32)c1 8519462 KXFNMNFHQRWFTL-GOSISDBHSA-N 306.365 3.131 30 40 DGEB N#Cc1ccc(Nc2cccc(N3CCCC3=O)c2)c([N+](=O)[O-])c1 26710569 BVRXAZZRXZPPOZ-UHFFFAOYSA-N 322.324 3.337 30 40 DGEB COc1cc(/C=N\N=C\c2ccc(F)cc2)cc(OC)c1OC 31729015 GEMCABCPXHKJIM-UDJQGPHRSA-N 316.332 3.305 30 40 DGEB COc1cccc(N2CCC(NCc3ccc(C#N)cc3)CC2)c1 71841240 TVWVGPHNRPNOGK-UHFFFAOYSA-N 321.424 3.325 30 40 DGEB N#CCCN(CCC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 71884595 BOYPKNRMYAHGNQ-HUUCEWRRSA-N 301.777 3.099 30 40 DGEB C=CCn1c(C)nnc1SCc1c(F)cccc1[N+](=O)[O-] 78412163 LDDPDPFZIKBCMC-UHFFFAOYSA-N 308.338 3.112 30 40 DGEB CN1CC[C@H](Nc2ncccc2C#N)[C@@H]1c1ccc(F)c(F)c1 95978622 SZEADQNAHUXGNQ-HOTGVXAUSA-N 314.339 3.089 30 40 DGEB Cc1ccccc1-c1ncc(B2OC(C)(C)C(C)(C)O2)s1 169906771 ZNASJKONMDYRQH-UHFFFAOYSA-N 301.220 3.418 30 40 DGEB CCO[C@](C)(C(=O)Nc1ccc(OC(C)C)c(C#N)c1)C1CC1 225836346 OJMYGPJWFBENNV-SFHVURJKSA-N 316.401 3.489 30 40 DGEB N#Cc1ccccc1Oc1ccc(I)cn1 685937212 CQBZWLPHKPWRLQ-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB CCn1c(COc2ccc(Cl)cc2)nnc1SCC#N 4130443 ZQESNHFVZQNEMA-UHFFFAOYSA-N 308.794 3.146 30 40 DGEB CC(=O)[C@H]1[C@H](O)C[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C 4758357 XKEBETFOZIMSAO-HHBCTJDESA-N 316.441 3.304 30 40 DGEB C[C@H](C(=O)Nc1sccc1C#N)N1CCc2ccccc2C1 37190241 UJCYICFURZACTK-GFCCVEGCSA-N 311.410 3.005 30 40 DGEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C)COc1ccccc1 89904074 FCPWILSJSWYAHH-YOEHRIQHSA-N 324.380 3.091 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)c(F)c2)o1 58244296 QIUNMHKUHSNVCI-GQCTYLIASA-N 304.273 3.110 30 40 DGEB N#Cc1ccccc1COC(=O)c1ccc(Br)o1 3529606 JOAHWAVOEFAPMY-UHFFFAOYSA-N 306.115 3.271 30 40 DGEB N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccccc1Cl 4551359 QCIDBIGELGYJGH-ZHACJKMWSA-N 300.745 3.217 30 40 DGEB CCc1nnsc1C(=O)Nc1ccccc1SCCC#N 95953543 YDFRPAUROHVBTI-UHFFFAOYSA-N 318.427 3.359 30 40 DGEB O=C1CSC(=S)N1/N=C/c1ccc(-c2ccccc2)o1 33960316 KGSVMGWHAMXFBT-OVCLIPMQSA-N 302.380 3.141 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=O 34126728 KPRGOTLNGIBVFL-HURAPSJPSA-N 302.414 3.058 30 40 DGEB Cc1ccsc1CN(C)C(=O)[C@H](C)Oc1ccc(C#N)cc1 47532226 IRFDRQPZDJZHIK-ZDUSSCGKSA-N 314.410 3.354 30 40 DGEB N#Cc1cccc(NC(=O)CNc2cccc(Cl)c2F)c1 11623864 ABDUNFAVBMULLE-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB N#C[C@@H](C(=O)c1cnn(-c2ccccc2Cl)c1)c1ccccn1 50205759 DLWDYYUYKGXVTR-CYBMUJFWSA-N 322.755 3.411 30 40 DGEB COc1ccc(/N=C(/S)N[C@H]2C[C@@H]3CC[C@@H]2C3)c(OC)c1 102674351 XFHDZNYOXSXEGW-GYSYKLTISA-N 306.431 3.399 30 40 DGEB N#Cc1ccc(CNCC2(c3ccccc3)CCOCC2)cc1 65474154 SHWNFZDGVNKRSH-UHFFFAOYSA-N 306.409 3.396 30 40 DGEB Cc1cc(C#N)ccc1C(=O)NCC1(C)Cc2ccccc2C1 94099969 ODKXJVWFULUAJP-UHFFFAOYSA-N 304.393 3.402 30 40 DGEB COc1ccc2c(C)cc(N/N=C/c3cccc(O)c3O)nc2c1 5689622 CLPQVGJYARAFPO-VXLYETTFSA-N 323.352 3.409 30 40 DGEB C=C(Br)CNCc1cc(Cl)ccc1[N+](=O)[O-] 95960806 GTNJRPKCBKXUDP-UHFFFAOYSA-N 305.559 3.246 30 40 DGEB Cc1cn2c(/C=C/C(=O)[C@H](C#N)c3ccccn3)c(C)nc2s1 89702075 LROQSOUXGXXHFZ-KTRBRXNASA-N 322.393 3.297 30 40 DGEB CC(C)(C)c1noc(CCCC(=O)Nc2ccc(C#N)cc2)n1 33147124 IHRFGLODJWFFFW-UHFFFAOYSA-N 312.373 3.200 30 40 DGEB C[C@@H](Sc1cc(C#N)ccn1)c1nnnn1C1CCCCC1 188960041 AGJPKKAFKNUKCI-LLVKDONJSA-N 314.418 3.298 30 40 DGEB C#Cc1cccc(N(C(=O)Cc2c(C)nn(C)c2C)C(C)C)c1 77293707 CUGLHAKTXNIVND-UHFFFAOYSA-N 309.413 3.002 30 40 DGEB COC(=O)CCC/C=C\CC1=C[C@H](O[C@H]2CCCCO2)CC1=O 82048917 VDKRCABVOSBFSK-NNXVFDDWSA-N 322.401 3.087 30 40 DGEB C=CCOC[C@H]1C[C@H]2OCCN(Cc3ccc(C)s3)[C@@H]2C1 96082744 MXUCCCRSUMCQJF-DJIMGWMZSA-N 307.459 3.239 30 40 DGEB C=CCC(CC#Cc1ccccc1)(C(=O)OCC)C(=O)OCC 12359464 ZSPBIVGRCZUELN-UHFFFAOYSA-N 314.381 3.117 30 40 DGEB COc1ccc(-c2nnc(S)n2/N=C\c2ccccc2)cc1 4459011 OXDQTRZKPCFQRQ-BOPFTXTBSA-N 310.382 3.125 30 40 DGEB CN(C)c1ccc([N+](=O)[O-])cc1C=C1C(=O)c2ccccc2C1=O 59490078 HAGHMYSBRSKXDO-UHFFFAOYSA-N 322.320 3.123 30 40 DGEB COc1ccc(/N=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 408741766 RXUOBSAQFZKITB-DAQNXSASSA-N 307.353 3.436 30 40 DGEB COc1ccccc1C[C@H]1CCCN1C(=O)c1ccc(C#N)cc1 58987548 GKGBYTHXRDINGL-GOSISDBHSA-N 320.392 3.414 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCC[C@@H]1[C@H](c1ccccc1)C2=O 4689370 SVZNCMYWUAHIEA-PBHICJAKSA-N 309.409 3.461 30 40 DGEB Cc1csc(N/N=C/c2cc(Br)ccc2O)n1 4749510 MFUNEWKORRMMRX-WLRTZDKTSA-N 312.192 3.366 30 40 DGEB C=CCNC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)cc1 28237088 ZDWMPKXXSCXSQY-UHFFFAOYSA-N 303.793 3.117 30 40 DGEB N#Cc1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1Cl 8331398 GNKDIWHTVAYQNF-UHFFFAOYSA-N 323.743 3.045 30 40 DGEB CC/N=C1/S/C(=C/c2cccc(OCC)c2O)C(=O)N1CC 408931264 JGYYGVBCXRRRNK-VTRAWOOYSA-N 320.414 3.103 30 40 DGEB O=C(O)c1cc(/N=C\c2cccc([N+](=O)[O-])c2O)ccc1Cl 409070606 CQTRJHOHMVLKLJ-APSNUPSMSA-N 320.688 3.403 30 40 DGEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 6533665 SWUJZPBOVFEUQT-NIHZBZNOSA-N 324.424 3.173 30 40 DGEB biogenic C=CCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12 32870433 KQKPZILEQKOAEZ-UHFFFAOYSA-N 311.341 3.324 30 40 DGEB CN1CC[C@@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@@H]2C1 13407369 FSJFZMHXOCVSDB-FUHWJXTLSA-N 324.468 3.466 30 40 DGEB biogenic Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C=C[C@H]4C=C[C@H]2[C@@H]43)cc1 43761809 CZFWBMVFBGAHHM-DRBLLZIRSA-N 302.395 3.077 30 40 DGEB O/C(=N/Cc1ccc2c(c1)COC2)N[C@H]1CCCC(F)(F)C1 330360329 XACCUNJCWHSACH-AWEZNQCLSA-N 310.344 3.298 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3C[C@@H]2C3(C)C)cc1 5031568 JSDMTKDFMICRRX-PLOGBLAWSA-N 306.431 3.085 30 40 DGEB O=C(C[n+]1ccccc1Br)c1ccc(Cl)cc1 1665230 GQBKWTQWIUKQIP-UHFFFAOYSA-N 311.586 3.273 30 40 DGEB C=CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 2695059 DGRJNKRSAJBLIT-CMDGGOBGSA-N 303.412 3.468 30 40 DGEB C[C@@H](OCCCNC(=O)c1cccc(C#N)c1)c1ccccc1 32907531 SYHQRQNZUIFWOE-OAHLLOKOSA-N 308.381 3.456 30 40 DGEB N#Cc1ccc(NCc2cccc(NC(=O)C3CCC3)c2)nc1 26775258 XOFRGBKHUYHMMS-UHFFFAOYSA-N 306.369 3.304 30 40 DGEB C/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccc(F)cc1 6780402 ODHXQOFENNBWIW-RGVLZGJSSA-N 320.331 3.253 30 40 DGEB COc1cccc(OC)c1CCC(=O)Nc1ccc(CC#N)cc1 225993283 HIGSVHUGKDXOBI-UHFFFAOYSA-N 324.380 3.341 30 40 DGEB CSc1ccc(O[C@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 1725345 AKHMIBKOJGUATQ-KBPBESRZSA-N 316.444 3.075 30 40 DGEB C=CCNC(=O)CCCc1nc(-c2ccc(Cl)cc2)no1 4433465 BIKIQUGJSQZPAB-UHFFFAOYSA-N 305.765 3.015 30 40 DGEB CCn1nc(C)c(/C=C/C(=O)c2csc(C(=O)O)c2)c1C 83836673 DGZFTXSVTCSEMB-AATRIKPKSA-N 304.371 3.176 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2cccc(C(F)(F)F)c2)nc1 408749923 JYXYQZVZAKNVLF-WSVATBPTSA-N 310.235 3.455 30 40 DGEB Cc1ccc(C)c(Oc2c(N)cc(C#N)n2Cc2nccn2C)c1 225885135 CRIIPRWJUIPAHS-UHFFFAOYSA-N 321.384 3.133 30 40 DGEB CC[C@H](CC#N)NC[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 583651183 IRFSMJVMAYNHSB-HUUCEWRRSA-N 309.454 3.305 30 40 DGEB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1cc(C#N)ccc1F 58424550 USIZLJSDFVSAEF-BLLLJJGKSA-N 323.371 3.065 30 40 DGEB Cc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)cc1C 5392111 RVNJLWDQTUSIEZ-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1Cl 40288067 DPWITJVBUZRAEK-INIZCTEOSA-N 324.771 3.430 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2cc(F)cc(F)c2)c1 103504078 WSMPVEZALVSEBQ-OAHLLOKOSA-N 314.291 3.234 30 40 DGEB COc1ccc([C@@H]2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 3171980 LSJKYVWSRMPMMF-AWEZNQCLSA-N 313.397 3.284 30 40 DGEB biogenic N#Cc1ccc(COC(=O)CCC(=O)c2ccccc2)c(F)c1 11387502 JVMDTEXMIMIIKL-UHFFFAOYSA-N 311.312 3.404 30 40 DGEB N#C[C@H](C(=O)COCc1ccccc1Cl)c1ccccn1 49458252 UMCRJCCVKZBSIX-ZDUSSCGKSA-N 300.745 3.128 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(N2CCCC2)cc1 4106741 OYSHHJYFRREPNM-LDADJPATSA-N 311.345 3.036 30 40 DGEB C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2C)cc1OC 15249868 AGYNHTJYLFDOJD-SFHVURJKSA-N 324.380 3.456 30 40 DGEB O=C1N/C(=N\C2CCCC2)S/C1=C\c1cccc([N+](=O)[O-])c1 21313725 XGIJKIYUNNAIFT-LCYFTJDESA-N 317.370 3.097 30 40 DGEB Oc1ccc(/C=N/c2cccnc2)cc1I 408963705 OOTAEQJWCHYCNW-VIZOYTHASA-N 324.121 3.142 30 40 DGEB Cc1ccc(OCCN2C(=O)/C(=N\O)c3cc(C)cc(C)c32)cc1 46084910 CCRWGSJWNMTQJI-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB Cc1ccc(C)c(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)c1 223752060 GXTLXFDHPCMLHU-UHFFFAOYSA-N 301.296 3.350 30 40 DGEB CC(C)(CN/C(O)=N/Cc1ccc2c(c1)OCO2)C(F)(F)F 330033205 XFVOIRZSKVFKMB-UHFFFAOYSA-N 318.295 3.007 30 40 DGEB N#Cc1cccc(CNC[C@H]2CCN(CCc3ccccc3)C2)c1 96403993 CKADLNIWGLDUCP-OAQYLSRUSA-N 319.452 3.212 30 40 DGEB CN(C)/C=N/c1sc2c(c1C#N)CCN(Cc1ccccc1)C2 100125746 RUBBMRULCUDNQP-DEDYPNTBSA-N 324.453 3.399 30 40 DGEB C#Cc1cccc(NS(=O)(=O)c2cccc3cc(C)cnc23)c1 12526171 UIWZCKZKUBHRNQ-UHFFFAOYSA-N 322.389 3.325 30 40 DGEB C=CCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1OC 14247419 MHZFPJMBMYYLOT-UHFFFAOYSA-N 311.381 3.498 30 40 DGEB O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2[N+](=O)[O-])c1 408591271 JIEXHRZXEXVVCE-OQLLNIDSSA-N 301.258 3.054 30 40 DGEB N#Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CC=CCC2)cc1Cl 78612365 KHFOBIGCKGCLOP-SNVBAGLBSA-N 324.789 3.213 30 40 DGEB Cc1ccc(/C=N/N=C2/SCC(=O)N2c2ccccc2)cc1 1022659 CXUAOOPVQFGNLX-HIIRIOHQSA-N 309.394 3.465 30 40 DGEB N#CCc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 8126165 SYRCRSCFMGYDAV-UHFFFAOYSA-N 319.364 3.132 30 40 DGEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1N 12322530 LHYBZMHBPLXWLV-UHFFFAOYSA-N 304.415 3.014 30 40 DGEB CCOc1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S 1240027 UNLBJKWUWUHLPC-MHWRWJLKSA-N 314.370 3.482 30 40 DGEB C=CCOc1cccc(C=C2C(=O)OC3(CCCC3)OC2=O)c1 58866006 UVZSGVZEKIJIFS-UHFFFAOYSA-N 314.337 3.005 30 40 DGEB O=C1/C(=C\c2cnn(-c3ccccc3)c2)Oc2cc(O)ccc21 28621525 BXXIZENQNRQQRL-CAOOACKPSA-N 304.305 3.194 30 40 DGEB C#CC/N=C(\O)[C@H](C#N)C(=O)CCc1ccc2ccccc2c1 82076626 PGRSJCVVKOFHDF-QGZVFWFLSA-N 304.349 3.071 30 40 DGEB Cc1nc(NCCc2ccc(F)cc2)c(C#N)c(C)c1[N+](=O)[O-] 19315313 DXPAEQJLXNVGCJ-UHFFFAOYSA-N 314.320 3.272 30 40 DGEB Cc1ccc(/N=C\c2cn(CC(N)=O)c3ccccc23)c(C)c1 409385027 HZXLXYQYYMQMEE-FBHDLOMBSA-N 305.381 3.494 30 40 DGEB C=CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1OC 409325710 ZXHKCGOGHGYYQJ-GXDHUFHOSA-N 319.382 3.316 30 40 DGEB O=C[C@@H]1[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 218065645 KYQFFJVSFRZRSP-HRCADAONSA-N 320.797 3.095 30 40 DGEB C=CCOc1ccccc1CN1C(=O)/C(=N\O)c2c(C)cccc21 46085118 VLWLASDJZAOSCM-ZZEZOPTASA-N 322.364 3.285 30 40 DGEB CCCN(CCC)c1nn(-c2ccc(Cl)cc2)nc1C#N 256045863 BJOPQPVTIMWVHU-UHFFFAOYSA-N 303.797 3.419 30 40 DGEB N#Cc1cc(Cl)ccc1NC(=O)CSC[C@@H]1CCCCO1 585125495 VIISLNLYNPDKFW-ZDUSSCGKSA-N 324.833 3.452 30 40 DGEB N#Cc1cccc(CNCc2ccc(N3CCSCC3)cc2)c1 48745550 FFATZZDEBXRFAM-UHFFFAOYSA-N 323.465 3.401 30 40 DGEB O/C(=N\c1nc(-c2ccccn2)n[nH]1)c1cc2c(s1)CCC2 58404048 NUAOBSYFCAYWSE-UHFFFAOYSA-N 311.370 3.053 30 40 DGEB C#CCOc1cccc(/C=N/Nc2nc3ccccc3n2C)c1 7343415 WNBYHGNSCNLDJY-CPNJWEJPSA-N 304.353 3.031 30 40 DGEB COc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)c(OC)c1 12661792 PUKXKENAUXIMCU-IUXPMGMMSA-N 312.321 3.329 30 40 DGEB biogenic Cc1cnc(C)c(OC2CCN(c3ccc(C#N)cc3)CC2)n1 2086983288 MSGXBIWECCGNQO-UHFFFAOYSA-N 308.385 3.013 30 40 DGEB O=C1C(Br)=C(Br)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 101051856 YIZZTIIEXUPTQR-VWDOSNQTSA-N 303.981 3.009 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc2c1OCO2 7741507 NFRNQATUQQMUPX-FARCUNLSSA-N 300.285 3.459 30 40 DGEB N#Cc1cccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c1 8114416 YLAYDJHENVHVRP-UHFFFAOYSA-N 319.364 3.327 30 40 DGEB COc1cc(O)c(OC)c(O)c1C(=O)/C=C\c1ccccc1 101509357 BXMWIRIMYNWIGQ-HJWRWDBZSA-N 300.310 3.011 30 40 DGEB N=C(N)/N=C(\C=C/c1ccccc1)C[C@H]1OC(=O)c2ccccc21 104295208 CWMNXFLZLZLNMY-SBUHEBQCSA-N 319.364 3.336 30 40 DGEB C[C@@H](Cc1ccsc1)N(C)Cc1cnc2ccc(C#N)cn12 93705678 OASPQKFVUARFCE-ZDUSSCGKSA-N 310.426 3.330 30 40 DGEB CC[C@H](CC#N)NC(=O)Nc1ccc(NC(C)=O)cc1Cl 97163286 XZHINTADYJNVIG-SNVBAGLBSA-N 308.769 3.112 30 40 DGEB CN1CCN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)CC1 24035256 GSCQZXARRUCZIG-LDADJPATSA-N 303.793 3.181 30 40 DGEB COc1ccc(/C(=N\O)c2ncc(-c3ccc(OC)cc3)[nH]2)cc1 72414124 OSNNJDSBLJZALK-HEHNFIMWSA-N 323.352 3.321 30 40 DGEB Cc1nc(COc2ccc(/C=C/c3ccc(C#N)cn3)cc2)no1 194315925 IIHQLZFPMDXFDE-QHHAFSJGSA-N 318.336 3.394 30 40 DGEB C=C(C)C[C@H](C)C(=O)Nc1cc2sc(=O)n(C)c2cc1C 585127158 RJUJVDWQHGTKSG-NSHDSACASA-N 304.415 3.449 30 40 DGEB Cc1c([C@@H](C)N[C@@H]2C[C@H]3CC[C@H]2O3)cnn1-c1ccc(C#N)cc1 253370444 QZVRJSITRAKZRD-BYIJLXJXSA-N 322.412 3.023 30 40 DGEB N#CCCSc1ccc(Cl)cc1NC(=O)c1cnccn1 65453156 BXCYCJHFBDCOLM-UHFFFAOYSA-N 318.789 3.388 30 40 DGEB CC(C)C(=O)NC[C@@H]1CCCN(c2ccc(Cl)cc2C#N)C1 69632602 XHKFIKXBCUEKAP-ZDUSSCGKSA-N 319.836 3.200 30 40 DGEB COc1ccccc1/C(N)=N/OCc1cc(-c2ccccc2)on1 50512378 SOIOFGIMFAXNOY-UHFFFAOYSA-N 323.352 3.187 30 40 DGEB Cc1ccc2ccccc2[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 1578151 WFPLKEAXTLMJCN-UHFFFAOYSA-N 307.329 3.227 30 40 DGEB N#Cc1ccc(NC(=O)CN2CCCCCCC2)cc1Cl 2655032 SCNYTPOMKUEQJZ-UHFFFAOYSA-N 305.809 3.416 30 40 DGEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 4081877 WSCUHXPGYUMQEX-GBHAUCNQSA-N 302.414 3.058 30 40 DGEB biogenic C=CCNc1nnc(Sc2ccc(F)cc2[N+](=O)[O-])s1 9835519 GZRJHCXNJJBZJW-UHFFFAOYSA-N 312.351 3.335 30 40 DGEB N#Cc1ccc(CNC(=O)N2CC3(CC3)c3ccccc32)c(F)c1 95399975 FCJZCBFLRAARNF-UHFFFAOYSA-N 321.355 3.459 30 40 DGEB C=C(C)COc1cccc(NC(=O)N[C@H]2CCO[C@@H](C)C2)c1 95982992 NFBOQIPOMYVBDW-ZFWWWQNUSA-N 304.390 3.331 30 40 DGEB COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1O 408719197 LSJMEOZTVSMYQT-FNORWQNLSA-N 312.321 3.068 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1c(C#N)cnn1[C@H]2c1ccccc1 40285750 MPQAFTRFUBRPPF-KRWDZBQOSA-N 318.380 3.413 30 40 DGEB CCCO[C@@](C)(C(=O)Nc1ccc(OCC)cc1C#N)C1CC1 225858472 LBOGGDFPHSPUKW-GOSISDBHSA-N 316.401 3.491 30 40 DGEB CN(c1nccc(C#N)n1)[C@@H]1C[C@H](Oc2ccccc2)C1(C)C 575830931 HYCDWMNXZAVARX-CVEARBPZSA-N 308.385 3.031 30 40 DGEB N#Cc1c(NC(=O)[C@@H]2CCOC2)sc2c1CCCCCC2 69357157 AAITZCURMKCJCE-LLVKDONJSA-N 304.415 3.254 30 40 DGEB C[C@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1cccc(C#N)c1 6013141 ALXXQBGIRFAUFL-VNDWYCCKSA-N 320.348 3.142 30 40 DGEB Cc1nnc(S)n1/N=C/c1ccc(OCc2ccccc2)cc1 5410235 PIVAQJMXGONSND-WOJGMQOQSA-N 324.409 3.336 30 40 DGEB CCCC[C@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N 4127219 LKSXXTHOGBYUMN-NSNWQYSKSA-N 312.373 3.013 30 40 DGEB C/C(=N\c1cc(C)ccc1O)c1c(O)c2ccccc2n(C)c1=O 100362606 ZUNWUMASWMGJMP-UDWIEESQSA-N 322.364 3.399 30 40 DGEB N#Cc1ccc(/C=N\CCC/N=C/c2ccc(C#N)cc2)cc1 104055119 AESLCGLNVYNPFQ-OQRYGUKSSA-N 300.365 3.358 30 40 DGEB COc1cccc2c1N(CCOc1ccccc1C#N)CCC2 59931915 NGNFYNASGQGDOE-UHFFFAOYSA-N 308.381 3.398 30 40 DGEB N#Cc1ccc(C(=O)c2nnc(-c3ccccc3Cl)o2)cc1 3215113 LAWDVYUMOMTCKJ-UHFFFAOYSA-N 309.712 3.493 30 40 DGEB COc1cc(C[C@H](C#N)C(=O)Nc2cccc(C)c2C)ccc1O 57523353 WJIBFQSEFUIQCP-OAHLLOKOSA-N 324.380 3.339 30 40 DGEB N#Cc1nc(-c2cccc3ccccc23)oc1NCCC(=O)O 35671662 NWTSXOQIMRRCBM-UHFFFAOYSA-N 307.309 3.253 30 40 DGEB Cc1ccsc1CN(CC(=O)N[C@](C)(C#N)C1CC1)C(C)C 58134893 IJXKRUJYCBXINO-QGZVFWFLSA-N 319.474 3.075 30 40 DGEB C=C(C)CNC(=S)N/N=C/c1c(OC)ccc2ccccc12 3265679 DUOGLFCWUOJQJH-YBFXNURJSA-N 313.426 3.223 30 40 DGEB C=CCNc1nnc(SCC(=O)Nc2cccc(C)c2)s1 5785163 KDVAKZQKEBOAFE-UHFFFAOYSA-N 320.443 3.175 30 40 DGEB C[C@H](O/N=C(/N)c1cccs1)C(=O)Nc1ccc(Cl)cc1 67768993 SVYVIQLFXJRHIL-VIFPVBQESA-N 323.805 3.066 30 40 DGEB N#Cc1nc(COc2ccccc2F)oc1NCc1ccncc1 26580395 CCCNHVSOHASYKY-UHFFFAOYSA-N 324.315 3.271 30 40 DGEB COc1ccc(CN/N=C/c2ccccc2Cl)cc1OC 20195940 QWVADTHPBSBAND-YBFXNURJSA-N 304.777 3.481 30 40 DGEB C[C@H]1CCC(=O)/C(=C/Nc2ccc(N3CCOCC3)cc2)C1 33644720 WJNCRECBEMIYKL-MRPLLJTBSA-N 300.402 3.208 30 40 DGEB O=C[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225666926 IWTFHVZSBBEJHM-ARFHVFGLSA-N 320.797 3.095 30 40 DGEB CCOc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC#N 49705715 OPIRVTSKGXCTKJ-WDSOQIARSA-N 314.429 3.277 30 40 DGEB COc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N 225806426 RDORQWRBRXGLTO-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB C[C@@H](NC(=O)Nc1nnc(C2CC2)s1)c1ccc(C#N)cc1 43359170 MIUDJGPHUGYVLD-SECBINFHSA-N 313.386 3.170 30 40 DGEB CN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1 14357660 LNDNTJOXXCSBDY-UHFFFAOYSA-N 320.801 3.032 30 40 DGEB CCOC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 7983583 KVEVHMVEUOGDAR-UHFFFAOYSA-N 312.281 3.435 30 40 DGEB N#Cc1cnn(CCSc2nc3ccccc3n2C(F)F)c1 70037219 KCWBRGRXVWWYPO-UHFFFAOYSA-N 319.340 3.292 30 40 DGEB CC(C)N(CCC(=O)Nc1ccc(C#N)cc1)Cc1cccnc1 95446675 MKYKUVWKRWOEIA-UHFFFAOYSA-N 322.412 3.192 30 40 DGEB CCOc1ccc(NC(=O)[C@](C)(OCC)C2CC2)c(C#N)c1 225836532 OYWJRUOBUCSORQ-QGZVFWFLSA-N 302.374 3.101 30 40 DGEB CCO[C@@]1(C(=O)Nc2ccc(OC)cc2C#N)CCC[C@H](C)C1 225832743 PLEJIOCTNCEWPD-UGSOOPFHSA-N 316.401 3.491 30 40 DGEB C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2C(=O)CO 257346338 YNCNEPHWJBSKJJ-SGTQZHETSA-N 316.441 3.306 30 40 DGEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1 62562 TUAPVTJHNWBBCC-UHFFFAOYSA-N 309.350 3.430 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCC[C@@H]1[C@@H](c1ccccc1)C2=O 1423154 SVZNCMYWUAHIEA-RHSMWYFYSA-N 309.409 3.461 30 40 DGEB O=C1N[C@H](c2ccccc2)C(C(=O)c2ccc(Cl)cc2)=C1O 6622746 HXEPWZNMUOOQGK-CQSZACIVSA-N 313.740 3.206 30 40 DGEB Cc1ccccc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 24002481 ATBCHUUOBXOPFE-UHFFFAOYSA-N 320.396 3.117 30 40 DGEB Cc1sc(NC(=O)[C@@H]2COc3ccccc3O2)c(C#N)c1C 4570316 OPGLNGUCINTDBQ-AWEZNQCLSA-N 314.366 3.015 30 40 DGEB CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccccc1 4785744 FNWSPVBNFUQUJK-GPLLRDDGSA-N 308.472 3.464 30 40 DGEB N#Cc1ccccc1COC(=O)c1ccccc1N1CCCC1=O 19175016 OVAVSHKPHIUZNS-UHFFFAOYSA-N 320.348 3.042 30 40 DGEB COC(=O)COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 409369658 URAHOTUIGBMYPA-XNTDXEJSSA-N 308.333 3.061 30 40 DGEB N#Cc1c(N)nc(SCc2ccccc2F)nc1C1CC1 225893985 PYBWBZJURZIBEU-UHFFFAOYSA-N 300.362 3.239 30 40 DGEB CCN(CCC#N)C(=O)Nc1ccc(Cn2ccnc2C)cc1 96456332 HUHVZPYFUVZVBZ-UHFFFAOYSA-N 311.389 3.007 30 40 DGEB COc1cc(C#N)ccc1OCc1cn2cc(Cl)ccc2n1 12627685 CUKHWRXIEWMFND-UHFFFAOYSA-N 313.744 3.447 30 40 DGEB Cc1ccc2[nH]c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2c1 6292125 LGDWOUUXGKVPJE-INIZCTEOSA-N 316.430 3.018 30 40 DGEB CCOc1cc(C#N)c(Br)c(Br)c1O 2801508 MFOYUMYOZXEHIH-UHFFFAOYSA-N 320.968 3.188 30 40 DGEB N#Cc1ccc(NCc2ccc(OC[C@H]3CCCO3)cc2)nc1 52163377 XFPWBSIUXDCGEJ-QGZVFWFLSA-N 309.369 3.123 30 40 DGEB Cc1ccc(C)c(C(=O)C[n+]2cccc(Br)c2)c1 1668836 ULAPBNPDHDBYPN-UHFFFAOYSA-N 305.195 3.236 30 40 DGEB CCc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N 9883574 VFLNYFGSBHSJBQ-UHFFFAOYSA-N 320.381 3.191 30 40 DGEB COc1ccc(CNc2ccc(C#N)cc2F)cc1NC(C)=O 69618375 ZTJBMQLLWZNMRQ-UHFFFAOYSA-N 313.332 3.276 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(F)cc1Cl 6083643 BOUCARIRIVVKEC-ZUZCIYMTSA-N 312.772 3.301 30 40 DGEB COc1ccc(C(=O)/C=C/NCc2ccc(C)cc2)cc1OC 4600154 SNJJGMCWWZPRAI-ZHACJKMWSA-N 311.381 3.498 30 40 DGEB O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1 5658900 CAVSMWZXLLQLHG-RUDMXATFSA-N 309.365 3.125 30 40 DGEB N#Cc1ccc(N[C@H]2CCCc3cn(CC(F)(F)F)nc32)nc1 96002490 PTIAYJJIVUMGSJ-LBPRGKRZSA-N 321.306 3.202 30 40 DGEB C[C@H](CC#N)N(C)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 78420751 WWBFHFVNIGLVGY-LERXQTSPSA-N 321.218 3.313 30 40 DGEB COc1ccccc1C1(C#N)CCN(C(=O)OC(C)(C)C)CC1 79026881 OBUUNYISYGDDPF-UHFFFAOYSA-N 316.401 3.487 30 40 DGEB C=C(Br)Cn1ccnc1[C@@H](O)c1ccc(F)cc1 189535744 RHWSEVJUMDOEOW-LBPRGKRZSA-N 311.154 3.013 30 40 DGEB COc1ccc([C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)cc1 38566459 IBZVBDDPOLTGFF-KRWDZBQOSA-N 306.365 3.197 30 40 DGEB CN(c1nccc(C#N)n1)[C@@H]1C[C@@H](Oc2ccccc2)C1(C)C 575830933 HYCDWMNXZAVARX-HZPDHXFCSA-N 308.385 3.031 30 40 DGEB O=C1C[C@H](c2ccccc2O)CC2=N[C@@H]3CCCC[C@H]3NC=C12 250187585 HHRJZVIAWCVHMT-DAXOMENPSA-N 310.397 3.078 30 40 DGEB CCOC(=O)Cc1csc(N/N=C\C=C\c2ccccc2)n1 16844406 IDIOYQFDSWBAKW-XEWCJNAKSA-N 315.398 3.360 30 40 DGEB N#Cc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(N)=O)cc1 17130804 HUHSHDNMRBDKTK-FXBPSFAMSA-N 323.739 3.289 30 40 DGEB C[C@H]1CCc2nc(N)c(C#N)c(-c3ccc(N(C)C)cc3)c2C1 20327311 JXSSOPUQSLRIFO-LBPRGKRZSA-N 306.413 3.393 30 40 DGEB CCCCCCCCN/C(N)=N/CCc1nccn1C(F)F 100841781 WFULBINURBRRPA-UHFFFAOYSA-N 315.412 3.086 30 40 DGEB CCOC(=O)CSc1nc2cc(C)c(C)cc2cc1C#N 1354513 MLDPZFMMAZWMPN-UHFFFAOYSA-N 300.383 3.379 30 40 DGEB CC/N=C(\S)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8686566 CWTWGLJBSXMGNP-UHFFFAOYSA-N 317.380 3.133 30 40 DGEB Cn1c(=O)c(C(=O)/C=C/Cc2ccccc2)c(O)c2ccccc21 100361644 UCDWGVBUUOLEGU-NTUHNPAUSA-N 319.360 3.226 30 40 DGEB Cc1ccc(C(=O)O)cc1N/N=C1\Sc2ccccc2C1=O 100930339 UZRDCNKVQADXCH-SDXDJHTJSA-N 312.350 3.407 30 40 DGEB COc1ccc([C@H]2CCCN2c2ccc(C#N)cn2)c(OC)c1 44893363 XJOFQHJGKKGXGA-MRXNPFEDSA-N 309.369 3.312 30 40 DGEB N#CCN(C(=O)c1cc(Br)ccc1Cl)C1CC1 58323320 WRHMQJMJSSRRJU-UHFFFAOYSA-N 313.582 3.231 30 40 DGEB N#Cc1ccccc1OCC(=O)N[C@H]1CCCc2ccccc21 3312455 VRBDKPKPWOQVLX-KRWDZBQOSA-N 306.365 3.131 30 40 DGEB COc1ccccc1[C@H](CNc1ccc(C#N)cn1)N1CCCC1 13016519 IEICTUXNBPYSFY-KRWDZBQOSA-N 322.412 3.211 30 40 DGEB CCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)c(C#N)c1 225809082 VGKDMKMZMGIPEV-SCLBCKFNSA-N 316.401 3.491 30 40 DGEB C=CCSc1nc(N)c(C#N)c(COc2ccc(C)cc2)n1 223686840 JHWAEEXPTZATGM-UHFFFAOYSA-N 312.398 3.096 30 40 DGEB CCOC(=O)C1=C[C@H](C2CC2)c2cc(Cl)c(N)cc2C1=O 255188043 ILFLOMURBOWDNW-SECBINFHSA-N 305.761 3.102 30 40 DGEB OCC(F)(F)[C@@H](F)C(F)(F)C(F)(F)C(F)(F)C(F)F 95676773 UFQUKPRALAQKPN-UWTATZPHSA-N 314.094 3.123 30 40 DGEB CCOC1(NC(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C 5651811 MQSXLCQXROGQOJ-UHFFFAOYSA-N 319.788 3.278 30 40 DGEB CCOc1ccc(N/N=C(\C#N)c2nc3ccccc3[nH]2)cc1 16691671 MPJZCISVMDTVOU-CJLVFECKSA-N 305.341 3.301 30 40 DGEB CC(=O)NC(Nc1cccc(F)c1)(C(F)(F)F)C(F)(F)F 3138051 AXMSKIVMFOMWPN-UHFFFAOYSA-N 318.192 3.195 30 40 DGEB C=CCOC[C@@H]1CN(CC2CCCCC2)Cc2ccnn2C1 2055713314 ZNTKSIQWBWQFIJ-QGZVFWFLSA-N 303.450 3.098 30 40 DGEB N#CCN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12 54246790 XVZFTKDRIQCYOX-UHFFFAOYSA-N 303.365 3.263 30 40 DGEB C(=N\c1ccc(N2CCOCC2)cc1)\c1ccc2c(c1)OCO2 100927097 ISOJCCFFKDPVTL-UNOMPAQXSA-N 310.353 3.003 30 40 DGEB N#Cc1ccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)cc1 28303672 GAGJNSKHPCQPEW-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB COc1cc(/C=C/C(=O)c2cn(C)nc2C)ccc1SC 63874495 SAJUYEAOJFKDIP-FNORWQNLSA-N 302.399 3.355 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccnc(OC2CCC2)c1 90022390 FIOGLZBCVVLTBB-UHFFFAOYSA-N 321.380 3.157 30 40 DGEB Cc1ccc[n+](CC(=O)N2CCC(Cc3ccccc3)CC2)c1C 7714098 KZVRDDXSJCXQKC-UHFFFAOYSA-N 323.460 3.072 30 40 DGEB CN(CCC#N)C(=O)COc1ccc(Cl)c2ccccc12 28452569 WHTWCGFWMLXRSZ-UHFFFAOYSA-N 302.761 3.244 30 40 DGEB CCCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409246666 ABMXPRGTZILHPQ-XNTDXEJSSA-N 321.336 3.121 30 40 DGEB C=CCO[C@@H](C)C(=O)N1CCC[C@H](c2nc(CC)cs2)C1 72282273 HRPZOLRAXTWXSS-STQMWFEESA-N 308.447 3.003 30 40 DGEB Cc1ccn(Cc2csc(-c3cccs3)n2)c(=O)c1C#N 97114928 QPQOORGRTBTGER-UHFFFAOYSA-N 313.407 3.262 30 40 DGEB Cc1ccc(Sc2c(N)cc(C#N)n2Cc2nccn2C)cc1 225888382 GHXJZFDUSQHMOV-UHFFFAOYSA-N 323.425 3.183 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccccc1 14004469 SKMNZDYXGXZTAL-AWEZNQCLSA-N 324.380 3.008 30 40 DGEB CCn1c(=O)c(/C=N/c2cccc(OC)c2)c(O)c2ccccc21 6176669 RWTAHQSDMSHCAR-UDWIEESQSA-N 322.364 3.486 30 40 DGEB Cc1nc2ccccc2n1CCNc1ccc(C#N)cc1[N+](=O)[O-] 26760483 UQCAOHAIFULLJQ-UHFFFAOYSA-N 321.340 3.237 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)c(F)c2)c1 103504122 LBYNAJSWJNVVAL-HNNXBMFYSA-N 310.328 3.404 30 40 DGEB Cc1cc(C)n(C(=O)c2c(Cl)cccc2Cl)c(=O)c1C#N 984137 XZJPDDVFJIFZNF-UHFFFAOYSA-N 321.163 3.332 30 40 DGEB C#CCN(CC(=O)N[C@@H]1CCCC[C@@H]1C)[C@H]1CCc2ccccc21 105632724 QSDIHVSSEMHBBK-DBVUQKKJSA-N 324.468 3.304 30 40 DGEB CCn1nc(C)c(/C(C)=N/Nc2ccccc2C(=O)O)c1C 58197422 UUNSWKJYBNZRLL-LICLKQGHSA-N 300.362 3.054 30 40 DGEB N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)c(F)c1 11318155 BQPDPJMKSKFCMO-UHFFFAOYSA-N 312.329 3.435 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]1c1ccccc1 69490545 PMMLFAFZFPAAHO-QZTJIDSGSA-N 305.381 3.128 30 40 DGEB Cc1n[nH]c2cc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)ccc12 91836567 OYGWDYAVUAJGGZ-LBPRGKRZSA-N 320.352 3.149 30 40 DGEB CC(C)c1nn2c(N)c(C#N)nnc2c1-c1ccc(Cl)cc1 20636168 QNPFUUGTHSVQAU-UHFFFAOYSA-N 312.764 3.022 30 40 DGEB CC(C)c1nc(C(=O)N[C@@H](C#N)c2cccc(Cl)c2)c[nH]1 73310122 RLPFVTHFCKDBCL-LBPRGKRZSA-N 302.765 3.181 30 40 DGEB CS(=O)(=O)c1ccccc1SCc1ccc(F)cc1C#N 89493001 IAYUTROSOOJFEL-UHFFFAOYSA-N 321.398 3.393 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CC 408786476 QPWKXVZNRWQLOK-ZAPVNNSISA-N 310.806 3.358 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2cccc(Cl)c21 46084734 OWAJPTPXUBKDBP-JXAWBTAJSA-N 316.744 3.074 30 40 DGEB Clc1ccccc1C=NN1CCN(Cc2ccccc2)CC1 245231882 LSJRRRNUMMUDPM-UHFFFAOYSA-N 313.832 3.492 30 40 DGEB C=C(Br)CNC(=O)Nc1ccccc1COCC 49300872 TUSADCDPEGODHN-UHFFFAOYSA-N 313.195 3.253 30 40 DGEB COc1cc(C(=O)Oc2ccc(CC#N)cc2)cc(Cl)n1 163254 PFBDLMNYBSTCTC-UHFFFAOYSA-N 302.717 3.029 30 40 DGEB CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N 20149904 VBGUCCHWFKIAQZ-UHFFFAOYSA-N 300.774 3.449 30 40 DGEB Cc1ccc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1C 32666064 OIDQLJGGAFJEQG-MOSHPQCFSA-N 321.444 3.472 30 40 DGEB CC[C@@H](C)[C@@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1 55441864 DUVWMAZNZJLLQY-IAQYHMDHSA-N 316.430 3.023 30 40 DGEB C=CCNc1sc(C(=O)c2ccc(F)cc2)c(N)c1C#N 2196784 SFJFVNZIDNSEDW-UHFFFAOYSA-N 301.346 3.170 30 40 DGEB CCN(Cc1cccs1)[C@H](C)C(=O)Nc1ccccc1C#N 7613949 AXYDVEIFFHJNJZ-CYBMUJFWSA-N 313.426 3.469 30 40 DGEB N#Cc1c(NC[C@H]2CCO[C@@H]2c2ccccc2)nc2ccccn12 97082549 AOLDACFKSKHIFF-CRAIPNDOSA-N 318.380 3.396 30 40 DGEB C/N=C(/NCC1(c2ccccc2)CC1)N(C)Cc1ccccc1 72271866 DEQDNYDRHXBFDW-UHFFFAOYSA-N 307.441 3.426 30 40 DGEB CC/N=C(/NCc1nc(C)c(C)s1)N1C[C@@H]2CCCC[C@H]2C1 95974948 IAVJSKRPOLYDHH-GJZGRUSLSA-N 320.506 3.347 30 40 DGEB CN(C(=O)[C@@H]1C[C@H]1c1ccco1)c1cc(C#N)c2ccccc2n1 75091854 CXEAEDTYXWONCP-HUUCEWRRSA-N 317.348 3.466 30 40 DGEB C[C@@H](C#N)CNC(=O)c1cccc(COc2ccc(C#N)cc2)c1 79361833 BKYMMMCENAZQBJ-AWEZNQCLSA-N 319.364 3.027 30 40 DGEB C=CCOc1cccc(CN(C)S(=O)(=O)c2cccs2)c1 223744007 OSYACJCYOUGFKM-UHFFFAOYSA-N 323.439 3.134 30 40 DGEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2cccc(Cl)c2)CC1 16398921 RRUBQFBWZLIJHL-HGJHFYAPSA-N 319.836 3.091 30 40 DGEB O=C1O[C@H](c2ccccc2)/C(=C(\O)c2ccc(Cl)cc2)C1=O 100440034 XYLSHUIYYVABSG-OMACXJQVSA-N 314.724 3.476 30 40 DGEB CCc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1 10339516 JLZRCYWWNXKTTN-ADLMAVQZSA-N 322.412 3.417 30 40 DGEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(F)cc2)cc1 5687206 VSYPMYILOAYJDY-HNNXBMFYSA-N 311.312 3.000 30 40 DGEB CC(C)OCCC(=O)N[C@@H](C#N)c1ccc(Cl)c(Cl)c1 68455932 FKJGEWXVCBZYTM-ZDUSSCGKSA-N 315.200 3.489 30 40 DGEB C/N=C1/S/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)N1C 408930107 SEOKGTIPJDHJID-QMZAVZIESA-N 317.197 3.231 30 40 DGEB C#CCOC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 60709545 CDNDNKNOSACNEX-UHFFFAOYSA-N 322.389 3.450 30 40 DGEB C=CCNC(=S)Nc1ncc(Cl)c(C)c1Br 223918753 GHRVCHSPKQMPDK-UHFFFAOYSA-N 320.643 3.278 30 40 DGEB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC)cc1C#N 225825458 HWWPKBVNVHHBAD-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB Cc1cc([C@H](C)/C(O)=N/S(=O)(=O)CC(C)(C)C)c(C)o1 95396263 PQTVFTMZSQYGRL-JTQLQIEISA-N 301.408 3.332 30 40 DGEB CC(C)[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1cccs1 12767358 PRSUOHBVXVOFCG-OAHLLOKOSA-N 320.439 3.295 30 40 DGEB Cc1c(C(=O)N[C@@H](C)c2ccc(C#N)cc2)oc2c1C(=O)CCC2 40132948 JRDWPDYKWQMQPD-LBPRGKRZSA-N 322.364 3.470 30 40 DGEB C=CCOc1cccc([C@H]2SCC(O)=Nc3n[nH]cc32)c1 20733273 CJPCMRSINUXKKU-CQSZACIVSA-N 301.371 3.399 30 40 DGEB CCOc1cccc(C(=O)N(CCC#N)Cc2ccccn2)c1 69700494 MPRSHGBKYHPFOU-UHFFFAOYSA-N 309.369 3.036 30 40 DGEB COc1ccc(/C=N/NC2=NN=C(c3ccccc3)CS2)cc1 4853483 CEIZEMPHONYJIZ-WOJGMQOQSA-N 324.409 3.126 30 40 DGEB CC[C@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)C[C@H](C#N)S3 553878 SPUIAHDRFXNERP-KPZWWZAWSA-N 323.421 3.132 30 40 DGEB COc1ccc(Cl)c(NS(=O)(=O)c2ccccc2C#N)c1 43318703 XRILGNOSGQTVMM-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB CCc1csc(NC(=O)Nc2ccc(OCC#N)cc2)n1 76082291 RUUAXIOCYZMTJS-UHFFFAOYSA-N 302.359 3.252 30 40 DGEB COc1cc(C#N)ccc1O[C@H](C)C(=O)N(C)C1CCCCC1 5198586 AMGWUURGQYXSTI-CYBMUJFWSA-N 316.401 3.125 30 40 DGEB CCN(Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@@H](C)C#N 66424460 HKAVBZDHWMVNER-ZDUSSCGKSA-N 310.397 3.263 30 40 DGEB N#Cc1ccc(S(=O)(=O)/N=C(\O)C2=CCCCCC2)cc1 97163998 XXANFJKGGKCOOI-UHFFFAOYSA-N 304.371 3.094 30 40 DGEB CCn1nc(C)cc1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 96427369 NKCWWKWZRHIVQQ-UHFFFAOYSA-N 322.290 3.354 30 40 DGEB CC(/C=C/c1ccccc1)=N/NS(=O)(=O)c1ccc(C)cc1 17127630 ILXDPISQYSFQJZ-PUUZLYKASA-N 314.410 3.363 30 40 DGEB C/C(=N/O)c1sc(-c2nc(C)c(/C(C)=N/O)s2)nc1C 17211667 CGLXPXSSJZXUCA-BSHIDLADSA-N 310.404 3.280 30 40 DGEB Cc1csc(C2=C(N)N([C@H](C)CCCC(C)C)CC2=O)n1 13728935 AWSILQAVRCZEPZ-GFCCVEGCSA-N 307.463 3.178 30 40 DGEB CCc1nccn1[C@@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1 70021796 RWCZIPRIOJKRHD-OAHLLOKOSA-N 314.433 3.083 30 40 DGEB N#C[C@H](NC(=O)c1c[nH]c2ncccc12)c1cccc(Cl)c1 69776504 UZCIWRMMPFCLCQ-AWEZNQCLSA-N 310.744 3.211 30 40 DGEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1nncs1 21216348 QQINBMKVXQOOCS-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB C=CCNC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N 4857344 WKPXPBPEHBOIRW-UHFFFAOYSA-N 311.410 3.118 30 40 DGEB O=C(NCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 2903240 GLZLEBAUVDLNEX-UHFFFAOYSA-N 317.204 3.178 30 40 DGEB COc1cccc(/N=C(\C)c2c(O)c3ccccc3n(C)c2=O)c1 101161100 VGOZURJUJRXTRU-UDWIEESQSA-N 322.364 3.393 30 40 DGEB C=CCn1c(C)cs/c1=N/N=C/c1ccc(O)c(OCC)c1 1807309 HEQOJSXDKYTZCL-NSDISPIVSA-N 317.414 3.083 30 40 DGEB Cc1ccccc1CN1CCC(Nc2ccc(C#N)cn2)CC1 48290359 GJWCOLZVQSOIII-UHFFFAOYSA-N 306.413 3.338 30 40 DGEB CCN(C(=O)Cc1c(C)noc1C)[C@@H](C)c1ccc(C#N)cc1 45499962 AUEJDKSHQCECMK-ZDUSSCGKSA-N 311.385 3.315 30 40 DGEB CCc1cc2c(=O)n(/N=C/c3c(F)cccc3F)cnc2s1 6542490 VIUNHEJFKUMESI-FBCYGCLPSA-N 319.336 3.181 30 40 DGEB N#Cc1cc(NC[C@@H](O)c2ccncc2)ccc1C(F)(F)F 97145258 OQUJEGIGTIFUSA-CQSZACIVSA-N 307.275 3.118 30 40 DGEB C=CCC[C@H](C)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 195561770 QXIGVFZSCKGNHO-WMLDXEAASA-N 302.418 3.050 30 40 DGEB CCOC(=O)c1sc(Cc2cccc(C)c2)c(C#N)c1N 225850242 ZJCUMVWHVKNJPF-UHFFFAOYSA-N 300.383 3.278 30 40 DGEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O[C@@H](C)C#N 9812256 BDRZEAUNORJTDG-QMMMGPOBSA-N 307.712 3.042 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc2c1OCCO2 9051764 KWSBYGXZEGQNBP-QPJJXVBHSA-N 321.332 3.234 30 40 DGEB CC[C@@H](C)[C@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1 55441862 DUVWMAZNZJLLQY-ABAIWWIYSA-N 316.430 3.023 30 40 DGEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC#N 5128360 UFFLCZHEZJTUBL-UHFFFAOYSA-N 319.316 3.060 30 40 DGEB Cc1oc(-c2ccco2)nc1CC(=O)Nc1ccccc1C#N 69703521 HWYZZANDSAXJHC-UHFFFAOYSA-N 307.309 3.296 30 40 DGEB C=C(C)CNC(=O)c1cc([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1 1679577 FVONKAZDROKNJP-UHFFFAOYSA-N 321.333 3.106 30 40 DGEB C=CCOc1ccc(-c2nonc2NC(=O)CCCC)cc1 12390372 OEUQEBWXXSSMCD-UHFFFAOYSA-N 301.346 3.430 30 40 DGEB C[C@H](C#N)CSc1ccccc1NC(=O)Nc1cn[nH]c1 108531024 PQRSIDFHECMCAR-SNVBAGLBSA-N 301.375 3.305 30 40 DGEB CCCCCCCCNC(=O)N[C@H](C(=O)OC)[C@@H](C)CC 101170071 DYQHSHJOGHGIPC-KBPBESRZSA-N 300.443 3.234 30 40 DGEB CCCCCCCCOc1ccc(N2C(=O)COCC2=O)cc1 103753441 DSYKQBBIGBVLRU-UHFFFAOYSA-N 319.401 3.316 30 40 DGEB C=CCNC(=O)CSCc1csc(-c2ccccc2)n1 45010311 UDZIGCWXIZEGGO-UHFFFAOYSA-N 304.440 3.346 30 40 DGEB N#C[C@H](COC(=O)CCc1cscn1)Cc1cccs1 89799988 HQFBUVYTBVISPS-LLVKDONJSA-N 306.412 3.063 30 40 DGEB Cc1c(/N=C\C=C\c2ccco2)c(=O)n(-c2ccccc2)n1C 16249145 WBCYBKUPGUTYSY-RQYXHQRCSA-N 307.353 3.493 30 40 DGEB Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C(C)C)c1C#N 350704 HNJMGXUKXWYMAT-UHFFFAOYSA-N 319.430 3.149 30 40 DGEB C=CCSc1nnc(NC(=O)Cc2cccc(OC)c2)s1 2628522 DKYSBIKEKCHWEK-UHFFFAOYSA-N 321.427 3.006 30 40 DGEB SCCN1CN(Cc2ccccc2)c2nc3ccccc3n2C1 9262906 FREROVMIWOSUTB-UHFFFAOYSA-N 324.453 3.203 30 40 DGEB N#CC1(C(=O)Nc2cccc(N3CCCCC3=O)c2)CCCC1 24942056 XGQKMWXLSFJSKG-UHFFFAOYSA-N 311.385 3.226 30 40 DGEB COc1ccc(CNc2oc(-c3cccnc3)nc2C#N)cc1 35672258 OFXOGHMXGCHVJH-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB COc1ccc(C#N)cc1NC(=O)N(C)Cc1ccc(C#N)cc1 64743577 PAAHEVNPJZCYCW-UHFFFAOYSA-N 320.352 3.102 30 40 DGEB N#CCCCOc1cccnc1NC(=O)COC1CCCCC1 69895398 CLYFJRSMWCDTRP-UHFFFAOYSA-N 317.389 3.052 30 40 DGEB CCN(Cc1nc(-c2ccc(C)c(F)c2)no1)C[C@@H](C)C#N 71828204 SHMBFZUAECIQSJ-NSHDSACASA-N 302.353 3.166 30 40 DGEB COc1cc2c(cc1OC)C(=O)/C(=C\c1cnn(C(C)C)c1)C2 95478459 IZXSCCBAABWOFF-RZNTYIFUSA-N 312.369 3.304 30 40 DGEB CC(C)(CCC#N)CNc1cccc(N2CCCNC2=O)c1 95429340 SSCZZGLPTIOOBC-UHFFFAOYSA-N 300.406 3.348 30 40 DGEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2Cc2ccccc2)C1 225867681 JIZYDKHLTJQHRG-GJZGRUSLSA-N 308.429 3.473 30 40 DGEB Cc1sc(NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C 4570302 WBAXJVNPWUPGNV-UHFFFAOYSA-N 314.366 3.260 30 40 DGEB Cc1ccc(CSc2nncn2/N=C/c2ccc(O)cc2)cc1 147664 OOSVFGYSINBUDA-VXLYETTFSA-N 324.409 3.467 30 40 DGEB N#Cc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 20932499 IERYGKYADCZLQB-WOJGMQOQSA-N 305.366 3.362 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@H]3CC[C@]21C 2039703 JYILPERKVHXLNF-BWGCIZRJSA-N 300.442 3.284 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc1 7743949 OTRIWEYFVSSSAO-DHZHZOJOSA-N 322.364 3.500 30 40 DGEB CC(=O)N1C(C)(C)CC(=NOC(=O)c2cccs2)CC1(C)C 1399274 VUINMFJMBIDJSC-UHFFFAOYSA-N 322.430 3.460 30 40 DGEB N#CCOc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 23150483 YOZKTVCCCYWMFY-UHFFFAOYSA-N 303.321 3.389 30 40 DGEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2O)cccc1C(=O)O 409105049 IDIYOYILABWZGK-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB N#Cc1ccc(C(=O)c2ccccc2CN2CCSCC2)cc1 85651637 UTABLOYIIQKJKF-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB N#C[C@H](C(=O)NCc1ccco1)c1nc(-c2ccccc2)cs1 89851276 BKKLDJZNPGEFSI-CQSZACIVSA-N 323.377 3.327 30 40 DGEB CCOc1ccc(NC(=O)[C@](C)(OCC)C2CC2)cc1C#N 225836261 ULDUCKKBHLYMPP-QGZVFWFLSA-N 302.374 3.101 30 40 DGEB C=CCOc1ccc(Cl)cc1/C=C1\SC(=S)NC1=O 13895206 YHWRPTNDJULNKW-XFFZJAGNSA-N 311.815 3.394 30 40 DGEB C=C(C)CN(CC)C(=O)C(=O)Nc1cccnc1-c1ccccc1 154701800 GGBIOATVUPYJAM-UHFFFAOYSA-N 323.396 3.112 30 40 DGEB COc1cc(/C=C2/C(=O)Nc3ccccc32)ccc1OCC#N 2772783 YVYBKFSFBHOVHK-GXDHUFHOSA-N 306.321 3.090 30 40 DGEB C=C(Cl)CSc1nc2sc(C)c(C)c2c(=O)n1C 36848850 UJMNVPBFQWCQTA-UHFFFAOYSA-N 300.836 3.456 30 40 DGEB Oc1ccc2ccccc2c1/C=N/Cc1nnc2ccccn12 102727945 VLSCDCZTYMTRIZ-YBFXNURJSA-N 302.337 3.207 30 40 DGEB CC(=O)c1ccc(OCCC(=O)OCc2ccc(C#N)cc2)cc1 24200446 PWAFCRACUNQJKX-UHFFFAOYSA-N 323.348 3.273 30 40 DGEB N#Cc1cccnc1NCC1CCN(Cc2cccs2)CC1 57854749 CLQXIZLZMVGJRS-UHFFFAOYSA-N 312.442 3.339 30 40 DGEB N#Cc1ccccc1OCC(=O)OCc1cccc2cccnc12 11300195 HNLJANIBRHIQGY-UHFFFAOYSA-N 318.332 3.229 30 40 DGEB C=CCn1c(SCCC#N)nc2sc(CC)cc2c1=O 3420325 AGNAEMGESQBWGS-UHFFFAOYSA-N 305.428 3.212 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(C(=O)O)s2)c(OC)c1 7333291 CBZKOWYIVYINMF-GQCTYLIASA-N 318.350 3.360 30 40 DGEB N#CCCN(CC1CC1)C(=O)Cc1cccc(C(F)(F)F)c1 71185863 BQJINOXYVOSGJI-UHFFFAOYSA-N 310.319 3.400 30 40 DGEB CC(C)Cn1cnnc1[C@@H]1CCCN1c1ccc(C#N)cc1F 71915211 MEFOBXDRGHDHOG-INIZCTEOSA-N 313.380 3.286 30 40 DGEB C#CCOC(=O)c1ccc(-c2ccc(OCC)c([N+](=O)[O-])c2)o1 73640218 JQXNKJYHESEOBP-UHFFFAOYSA-N 315.281 3.044 30 40 DGEB Cc1ccc([N+](=O)[O-])c(C(=O)[C@@H](C#N)c2nc(C)cs2)c1 76763327 YZPZPDQOJWPTHM-LLVKDONJSA-N 301.327 3.158 30 40 DGEB N#Cc1nn(-c2cccc(Cl)c2)nc1N1CCCCCC1 256046068 CNEWCXPKRYDMNJ-UHFFFAOYSA-N 301.781 3.173 30 40 DGEB COC(=O)c1ccc(CO/N=C/c2ccc(N(C)C)cc2)cc1 14359935 QFBNGFLRHVEBET-XDHOZWIPSA-N 312.369 3.090 30 40 DGEB CCCc1nc2ccccc2c(=O)n1/N=C(\C)c1ccncc1 547992 KDMTUQIERQIYOM-FYJGNVAPSA-N 306.369 3.016 30 40 DGEB C=CCNC(=O)[C@@H](C)OC(=O)c1sc2ccccc2c1C 21629512 PPXNACOBODCLQK-LLVKDONJSA-N 303.383 3.057 30 40 DGEB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)cc1 10514755 SVNJSQHFTPPWJU-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB C#CC(CC)(CC)NC(=O)CN(Cc1ccccc1F)C1CC1 14247592 WHXVMEKTRNTTDK-UHFFFAOYSA-N 316.420 3.098 30 40 DGEB CN(C(=O)COc1ccccc1Cl)C1(C#N)CCCCC1 7168099 JZZVTJXFPWMXHJ-UHFFFAOYSA-N 306.793 3.404 30 40 DGEB CC(C)C[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 55236095 MVLLBTZXHWXQCD-MOPGFXCFSA-N 300.446 3.409 30 40 DGEB CC(C)C1CCC(N2CCN(C[C@H](C#N)CCC#N)CC2)CC1 84680588 RIEJENHNVMUYKK-VIQWUECVSA-N 316.493 3.262 30 40 DGEB C=CCOc1ccccc1C(=O)N1CCSc2ccncc21 191965496 KSEPUGOUHQCFON-UHFFFAOYSA-N 312.394 3.399 30 40 DGEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3ccc(C)s3)C2)C1 96048204 LRVZGSURESJMEM-RDJZCZTQSA-N 307.459 3.383 30 40 DGEB CCOc1ccc(NC(=O)c2ccc(C#N)cc2C)cc1CO 95447802 RCOJBTJIVHHBBY-UHFFFAOYSA-N 310.353 3.010 30 40 DGEB Oc1ccc(Cl)c(/C=N/C[C@@H]2COc3ccccc3O2)c1 186707 AHXIGGHCYZNKTB-NACCWKTGSA-N 303.745 3.305 30 40 DGEB Cc1cc(C(=O)N(CCC#N)CC(C)(C)C)nn1C(C)(C)C 69771135 VPHCOMNKFUDZLS-UHFFFAOYSA-N 304.438 3.349 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)Nc1cnc(C(C)(C)C)nc1 69432769 QIPIRAPMLCEUKN-UHFFFAOYSA-N 323.400 3.310 30 40 DGEB CCOC(=O)C1=C(C)/C(=N\Nc2ccc(OCC)cc2)N=C1C 100844970 PDVIBEJEZMNECV-CAPFRKAQSA-N 315.373 3.165 30 40 DGEB N#Cc1ccc(CN2CCC[C@@H]2C(=O)Nc2ccccc2)cc1 28073207 MYPXPMRZIBNFJU-GOSISDBHSA-N 305.381 3.161 30 40 DGEB COC[C@H](C)/N=C(/S)NCCc1ccc(Cl)cc1Cl 13636380 LKSAYGICQRLOOE-VIFPVBQESA-N 321.273 3.446 30 40 DGEB N#Cc1cccc(NC(=O)CN(Cc2ccc(F)cc2)C2CC2)c1 7788335 WAPAEIJEBQYZEP-UHFFFAOYSA-N 323.371 3.300 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2ccc(OC)cc2)cc1 49922147 SMTXUHJWBIBRMN-CQSZACIVSA-N 310.353 3.025 30 40 DGEB COc1cc(/C=N/c2cc(C)c(C)nc2C)c(O)c([N+](=O)[O-])c1 226794834 OVRWRMMTYDPCSR-CAOOACKPSA-N 315.329 3.380 30 40 DGEB N#Cc1ccc(C(=O)N[C@H]2CC[C@H](Oc3ccccn3)CC2)cc1 240002179 PODKAXJRIYVPDP-QAQDUYKDSA-N 321.380 3.073 30 40 DGEB N/C(Cc1ccccc1)=N\OC(=O)Nc1ccc(Cl)cc1 4902946 AVRUEBZIXKFVJD-UHFFFAOYSA-N 303.749 3.403 30 40 DGEB N/C(=N\c1ccccc1)NC[C@@H](c1cccs1)N1CCCC1 69350347 JDNHCIWILRRGDT-HNNXBMFYSA-N 314.458 3.121 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)COc2cccc(C)c2)c1 103504059 LUHSUNNODMPAKK-QGZVFWFLSA-N 322.364 3.030 30 40 DGEB Cc1nc2ccccc2n1/N=C/c1cc(O)c(O)c(Cl)c1 8377860 DOQRCGOFLFNCED-CAOOACKPSA-N 301.733 3.292 30 40 DGEB C/C(=C\C(=O)c1ccc(Cl)cc1)NCCCn1ccnc1 6651996 UQSAUONRUZKUED-ACCUITESSA-N 303.793 3.303 30 40 DGEB O=C(O)c1cccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c1 5861183 USBIKKMUBXMBEZ-CUQLSPFUSA-N 311.297 3.404 30 40 DGEB COc1ccc(-c2nnc(SC[C@@H](C#N)CCC#N)o2)cc1 7200908 JOWQLOMBDXSRLF-LLVKDONJSA-N 314.370 3.281 30 40 DGEB C#CC[C@@H](C)NC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 97010080 WIBIEWRXNJWLAD-GFCCVEGCSA-N 300.358 3.261 30 40 DGEB COc1cc(/C=C2/Cc3ccccc3C2=O)cc([N+](=O)[O-])c1O 96766630 LJEZUBXUAWJQDS-SDQBBNPISA-N 311.293 3.131 30 40 DGEB CC(C)C[C@@H]1COCCN1C(=O)Nc1ccc(CC#N)cc1 77201180 ZDIQYWRUDSXNPZ-MRXNPFEDSA-N 301.390 3.031 30 40 DGEB CCOC(=O)c1cc(NCc2ccnc(C#N)c2)c(F)cc1C 585728580 WHARZHPUUBVZOB-UHFFFAOYSA-N 313.332 3.190 30 40 DGEB N/C(=N/Cc1ccco1)SCc1ccc(-n2cccn2)cc1 44793377 IFPPXKANUQRMSR-UHFFFAOYSA-N 312.398 3.213 30 40 DGEB Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C#N)CCCC2 303534 BTKNFWKTVROMLZ-UHFFFAOYSA-N 320.805 3.138 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C\C(=O)c1cccc(O)c1 104238274 NKSMEGYPDUSHRP-ZSOIEALJSA-N 314.728 3.176 30 40 DGEB CN(C(=O)c1ccc(F)cc1Br)C1(C#N)CCC1 69415930 IEWUBCCALDMHTF-UHFFFAOYSA-N 311.154 3.106 30 40 DGEB COc1cc(/C=C/C(=O)c2cnn(C(C)C)c2)cc(OC)c1O 72047933 VLMICVCFJJNAFR-AATRIKPKSA-N 316.357 3.083 30 40 DGEB N#Cc1cccc(CN2CCN(c3nc4ccccc4o3)CC2)c1 264363388 KLWVZJHFTDLKOP-UHFFFAOYSA-N 318.380 3.022 30 40 DGEB Cc1ccccc1[C@@H](C)N(CC(C)C)C(=O)c1cnn(C)c1C#N 252482209 DAQPBQMVTKEWBC-OAHLLOKOSA-N 324.428 3.460 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](NCc2ccc(C#N)o2)C1 131368561 ZSJPYICUGGCOQJ-QWHCGFSZSA-N 319.405 3.077 30 40 DGEB Cc1ccc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1 584578167 BDNOVXWTCPULEG-RQZCQDPDSA-N 313.313 3.356 30 40 DGEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 1565660581 JPVAVZHNZWGEEG-UHFFFAOYSA-N 310.087 3.315 30 40 DGEB Cc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164903 NAKCCKCKXMRSNG-DIFFPNOSSA-N 308.385 3.163 30 40 DGEB C/N=C1/S/C(=C\c2ccc(OC)c3ccccc23)C(=O)N1C 101167548 SVKDZCHHUMTGHD-VZYPWXMNSA-N 312.394 3.380 30 40 DGEB Cc1cccc([C@H]2CCCN2S(=O)(=O)CCCC#N)c1C 76062385 VFIWURVYSJBKGH-MRXNPFEDSA-N 306.431 3.074 30 40 DGEB C#CC[C@H]1CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104159907 GWRWQCXXBJFGRN-CQINNJSPSA-N 316.317 3.484 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1cc(F)cc(N2CCOCC2)c1 105027002 VKEVKGPLEREFLN-UHFFFAOYSA-N 321.396 3.092 30 40 DGEB O=C(/C=C/c1cccc2cccnc12)c1ccc2[nH]c(=O)[nH]c2c1 12810319 UZHHKWRVKWWXSG-VQHVLOKHSA-N 315.332 3.301 30 40 DGEB C=CCOc1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 408562546 ANBFZOVJPAFCRN-UHFFFAOYSA-N 312.325 3.341 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4403986 UBIBSXMTVJAYTQ-OWLVHUDESA-N 318.457 3.240 30 40 DGEB biogenic,in-vitro CSc1ccccc1/N=C/c1ccc(OCC(N)=O)cc1 197805476 MAJJNINREOBZMV-VCHYOVAHSA-N 300.383 3.023 30 40 DGEB OC(=Nc1nnc2ccccn12)c1cc(O)ccc1C(F)(F)F 330032273 KQBYSVMOZZHKIG-UHFFFAOYSA-N 322.246 3.090 30 40 DGEB COc1ccc(Cl)cc1NC(=O)CNc1cccc(C#N)c1 4904738 ACVQTVBQQPGKBG-UHFFFAOYSA-N 315.760 3.271 30 40 DGEB CN1C(=S)S[C@@H](/[N+]([O-])=C/c2ccc(Cl)cc2)C1(C)C 70558 FOHOZHAJQRYSFG-OUZNOSRWSA-N 314.863 3.337 30 40 DGEB N#Cc1ccc(NC(=O)NCc2ccn(-c3ccccc3)n2)cc1 40149972 YKNVARTYAVGCRK-UHFFFAOYSA-N 317.352 3.066 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(C(C)(C)C)cc1 40162267 BDVRXBQTMBCXSZ-SFHVURJKSA-N 301.434 3.450 30 40 DGEB COc1ccccc1C(=O)N1CCC[C@@]1(C#N)c1ccccc1 285991 BCGIQAFZBGYUFU-LJQANCHMSA-N 306.365 3.350 30 40 DGEB C=CCSc1nnc(NC(=O)c2ccc(OC)cc2)s1 7594369 LTJUFCQXZQSRNE-UHFFFAOYSA-N 307.400 3.077 30 40 DGEB COc1ccccc1[C@H](C#N)NC(=O)[C@H](C)COc1ccccc1 89904075 FCPWILSJSWYAHH-PBHICJAKSA-N 324.380 3.091 30 40 DGEB N#Cc1ccccc1OCC(=O)N1CCCSc2ccccc21 23228377 IWRGRNMVJUOYPM-UHFFFAOYSA-N 324.405 3.466 30 40 DGEB Cc1sc2nc(SCC#N)n(CC(C)C)c(=O)c2c1C 12866218 TXPSUMBHJZVGRF-UHFFFAOYSA-N 307.444 3.347 30 40 DGEB Cc1ccc2c(COC(=O)c3ccc(C#N)cc3)cc(=O)oc2c1 3511720 RIBWVCWPQOPOEA-UHFFFAOYSA-N 319.316 3.330 30 40 DGEB COc1ccccc1CN(C)[C@@H](C)C(=O)Nc1cccc(C#N)c1 16563743 MWEGJTCUANUAPP-AWEZNQCLSA-N 323.396 3.026 30 40 DGEB CCOc1ccc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1 408723781 LWCKYUSESPLUMP-RGVLZGJSSA-N 324.384 3.253 30 40 DGEB N#Cc1cnccc1N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 551898795 BQLLYHFCMSHDPR-JTQLQIEISA-N 321.306 3.079 30 40 DGEB C[C@@H](CC#CCN1CCCC[C@@H]1c1cccnc1)OCCC#N 55214591 WUQNJBRYTZCEJM-PKOBYXMFSA-N 311.429 3.321 30 40 DGEB biogenic N#Cc1ccncc1C(=O)N1CC[C@H](C(F)(F)F)C2(CCC2)C1 521394207 OLIAHGJNCAKGBJ-ZDUSSCGKSA-N 323.318 3.148 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccccc1C(C)(C)C 40007926 XRFZPKVAVXXPDH-GOSISDBHSA-N 301.434 3.450 30 40 DGEB N=C1S/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)[C@@H]1c1nccs1 108154601 YONBHCSRIAXZOB-KVPDXGKUSA-N 321.339 3.062 30 40 DGEB C[C@H]1CCN(S(=O)(=O)CCCCC#N)[C@H]1c1cccc(F)c1 110656077 IJIVXDSDVQTYKF-XJKSGUPXSA-N 324.421 3.232 30 40 DGEB Cc1cc(NC(=O)c2ccc(Cl)cc2F)n(CCC#N)n1 58223264 BDIGIFGMYRXLFS-UHFFFAOYSA-N 306.728 3.150 30 40 DGEB COc1ccc(C)cc1N[C@H](C)C(=O)Nc1sccc1C#N 28805294 UFFADQUUXCYXEQ-LLVKDONJSA-N 315.398 3.376 30 40 DGEB Cc1c(/C=C/c2cccc(C(F)(F)F)c2)n[nH]c(=O)c1C#N 7123645 HKNQQPWCCXFCGE-AATRIKPKSA-N 305.259 3.139 30 40 DGEB C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1cccc(F)c1 7420452 AGUISSNOSWDZQH-ZDUSSCGKSA-N 311.360 3.156 30 40 DGEB CN1CCN(c2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1 9154089 YGQUEUBTGQMPJH-DHZHZOJOSA-N 324.399 3.474 30 40 DGEB CC1(C)OB(c2c(Cl)cccc2Br)OC1(C)C 306406576 DLQOZPQKJXCYSY-UHFFFAOYSA-N 317.419 3.402 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl 78984547 DQIMKBACIZSZKR-JGVFFNPUSA-N 308.186 3.013 30 40 DGEB CC(=O)Nc1cc(C(=O)O[C@H]2CCCC[C@@H]2C#N)ccc1F 78612142 YPZSXEPICKCXAV-DOMZBBRYSA-N 304.321 3.023 30 40 DGEB N#CCc1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-] 44857555 BVADEOGAUCVDTJ-UHFFFAOYSA-N 309.041 3.442 30 40 DGEB C=CCN[C@@H](c1ccc(C(C)(C)C)cc1)N1CCN(C)CC1 255190252 VXNOGMDDBZXRBA-GOSISDBHSA-N 301.478 3.006 30 40 DGEB CCN(CC)CCO/N=C(\c1ccc(F)cc1)c1cccnc1 2756622 HNVWYGAMWQJSTK-DYTRJAOYSA-N 315.392 3.332 30 40 DGEB COC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N 4848985 AFSWKERCMJVEOD-UHFFFAOYSA-N 300.383 3.495 30 40 DGEB Cc1nc2ccccc2c(=O)n1/N=C/C1=Cc2ccccc2OC1 54279126 ZBYSGCUAJYCSCV-RGVLZGJSSA-N 317.348 3.015 30 40 DGEB O/N=C1\CCC=CCC[C@@H]1N1CCN(Cc2ccccc2)CC1 22871591 DYVQGZRGSKMNHV-DLAVLIAZSA-N 313.445 3.133 30 40 DGEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)[C@@H](C)c2ccccc2)s1 97107096 ICVMEXXUQIEWGO-VIFPVBQESA-N 324.427 3.209 30 40 DGEB CC(C)(C)C(=O)OC1CCN(Cc2ccccc2C#N)CC1 76016931 QGTCUEMVNMQCPK-UHFFFAOYSA-N 300.402 3.112 30 40 DGEB COC(=O)[C@H](C)[C@@H](NCc1ccc(C#N)cc1)c1ccccc1 79937367 YJDAMBICRLPGQI-RDTXWAMCSA-N 308.381 3.198 30 40 DGEB CC(C)(C)c1c[nH]c([C@@H]2COCCN2Cc2cccc(C#N)c2)n1 72322162 WXFYIJPWZGGSHJ-INIZCTEOSA-N 324.428 3.152 30 40 DGEB biogenic,in-vitro N#Cc1ccc(OC2CCN(C(=O)C3[C@H]4CCCC[C@@H]34)CC2)cc1 73383060 PLZHFOMKFJMHPC-DFNIBXOVSA-N 324.424 3.364 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@@H]2C#N)cc1 78612044 VXIWUYPEQAYLJS-YCQAZKISSA-N 312.369 3.284 30 40 DGEB CCCOc1c(I)cc(F)cc1C#N 225285994 AFRONAZFVCQKQY-UHFFFAOYSA-N 305.090 3.091 30 40 DGEB C=CCOCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2 96058996 CJQFUIMGHBEQEL-UHFFFAOYSA-N 315.392 3.131 30 40 DGEB C=C(C)C[C@@H](C)C(=O)N1CCC(Cc2nc(C(C)C)n[nH]2)CC1 585126570 BZEFPSJZATUQTI-CQSZACIVSA-N 318.465 3.312 30 40 DGEB C=CCOc1c(Br)cc(/C=N\O)cc1OCC 12729812 BXDSNVDDCYESMA-ZSOIEALJSA-N 300.152 3.221 30 40 DGEB O=C(O/N=C/c1c(Cl)nc2sccn12)c1ccccc1 166578 BQGQOZSPQOOAAJ-OVCLIPMQSA-N 305.746 3.240 30 40 DGEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1O 12411442 IPKGNGXHPLMXAO-UVTDQMKNSA-N 309.321 3.135 30 40 DGEB N#Cc1ccnc(N2CCC(O)(c3ccc(Cl)cc3)CC2)c1 2298041257 WBYCBUIIJGNWFU-UHFFFAOYSA-N 313.788 3.095 30 40 DGEB N#CC1(C#N)[C@H](C(=O)c2ccc(F)cc2)C12CCSCC2 204404 MHFGNOHZAAMMMS-CQSZACIVSA-N 300.358 3.185 30 40 DGEB CC(C)(CCC#N)CNC[C@H](c1cccs1)N1CCOCC1 76042602 BLKIZPRCTZDWCB-OAHLLOKOSA-N 321.490 3.041 30 40 DGEB C[C@H](C[C@H](O)c1ccccc1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145100 BKFONQXTQSNHFB-PXAZEXFGSA-N 311.341 3.391 30 40 DGEB N#C[C@@H]1CCC[C@@H]1NC(=O)c1c(F)cccc1Br 95408033 UYLXCIYIWSVKRC-KWQFWETISA-N 311.154 3.010 30 40 DGEB C=CCOc1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1 224679617 LDUQQSPGIPTTHS-UHFFFAOYSA-N 317.410 3.467 30 40 DGEB O=C1OC[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1 142442008 LXTWHOIAODISEK-GSVOUGTGSA-N 320.107 3.380 30 40 DGEB O=[N+]([O-])c1ccc(Oc2ccccc2/C=N/O)c([N+](=O)[O-])c1 13747813 WDZVNEQPXWCLKQ-RIYZIHGNSA-N 303.230 3.103 30 40 DGEB Cc1cccc(C)c1-n1c(C)cc(/C=N/N=C(/N)S)c1C 13858337 MFALVTJWONSZMV-GIJQJNRQSA-N 300.431 3.289 30 40 DGEB N#CC(c1ccc(N)cc1)(c1ccc(N)cc1)c1ccc(N)cc1 5389976 CREJIZMWIBUNAF-UHFFFAOYSA-N 314.392 3.291 30 40 DGEB O=C1C(C2CCCCC2)=C2OC[C@H]3CO[C@@]2(O3)c2ccccc21 1589603 NYIVNVMZAMRWKZ-ORAYPTAESA-N 312.365 3.316 30 40 DGEB CCOc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1 23864964 LNVQFFLTJCHACV-ZDUSSCGKSA-N 309.369 3.396 30 40 DGEB O=C1/C(=C\c2ccc(Cl)cc2)S(=O)(=O)c2ccccc21 17118568 OHEBBRLCXYQEPE-NTEUORMPSA-N 304.754 3.351 30 40 DGEB CC(=O)Nc1cccc(Oc2nc(C)c(C(C)=O)cc2C#N)c1 1389564 WNOZTNUKHPVMGS-UHFFFAOYSA-N 309.325 3.215 30 40 DGEB N#C/C(=N\Nc1ccccc1Cl)C(=N)N1CCCCCC1 1897540 ITWYKNZDYXKLPU-SXXHWBMRSA-N 303.797 3.485 30 40 DGEB CCc1nnc(S)n1/N=C/c1cc(C(C)C)c(OC)cc1C 408847909 WSWKVHAJWWXFBW-RQZCQDPDSA-N 318.446 3.452 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccsc2)cc1CC(=O)O 7353282 MRUYYMJHLWLFAF-DUXPYHPUSA-N 302.351 3.280 30 40 DGEB C#CCN(C(=O)C[C@H](C)c1cccc(OC)c1)c1nccs1 96460712 MZQCIZIIBBWECS-ZDUSSCGKSA-N 314.410 3.312 30 40 DGEB Cc1ccc(CC(=O)N(C)c2cc(C#N)c3ccccc3n2)cn1 78985680 IUSDXUSRJPNBPY-UHFFFAOYSA-N 316.364 3.015 30 40 DGEB CC(C)(C)C(=O)Nc1ccc(NC(=O)c2cc(C#N)c[nH]2)cc1 95406886 FTACGNVLDRJXOL-UHFFFAOYSA-N 310.357 3.123 30 40 DGEB O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccoc1 85474102 JXBJDONHNTYDFC-UHFFFAOYSA-N 323.270 3.111 30 40 DGEB CN(CCC#N)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 16188499 PSXVSZFOLVKDHJ-UHFFFAOYSA-N 316.360 3.499 30 40 DGEB C=CCOc1c(Cl)cc(CNC[C@@H]2CCCO2)cc1OC 8470143 KKQDYTPHQRRQEQ-ZDUSSCGKSA-N 311.809 3.182 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(C)c([N+](=O)[O-])c2)C(=O)N1CC 59104329 APBIUNSIHMHGQW-JWFVMAOISA-N 319.386 3.215 30 40 DGEB N#Cc1ccc(CNC(=O)NCc2cc3ccccc3[nH]2)cc1 58560703 KIBIRPLPRUKOLH-UHFFFAOYSA-N 304.353 3.039 30 40 DGEB N#Cc1cccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 11374180 GFTFYBAZJPACHT-HNNXBMFYSA-N 319.364 3.088 30 40 DGEB N#Cc1cccc(NC(=O)N2CCC(Nc3cccnc3)CC2)c1 65621699 YFUCVYAUKQQNPH-UHFFFAOYSA-N 321.384 3.062 30 40 DGEB CN1C(=S)C(C)(C)[C@@H](N2CCCC2)/C1=N\C1CCCCC1 255190209 VQMDTFYAKFCBOD-ZWPWWNDZSA-N 307.507 3.481 30 40 DGEB COC1(CNC(=O)c2cccc(C#N)c2)C2CC3CC(C2)CC1C3 96123836 VQCGKOXIQNZVPM-UHFFFAOYSA-N 324.424 3.129 30 40 DGEB CC1=C/C(=N/NS(=O)(=O)c2ccc(C)cc2)CC(C)(C)C1 16928468 PSIUMIWONPTHIX-VKAVYKQESA-N 306.431 3.396 30 40 DGEB CC1(C)CC(=O)C(=CNCCc2c[nH]c3ccccc23)C(=O)C1 100567658 JIKMXJDXKNZQEX-UHFFFAOYSA-N 310.397 3.142 30 40 DGEB Cc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 2636523 RHFSHHALTOSKLO-UHFFFAOYSA-N 322.364 3.099 30 40 DGEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1ccc(O)c(C)c1 12461769 WFDUDBIYVXZHCG-UHFFFAOYSA-N 318.398 3.228 30 40 DGEB CC[C@H](C(=O)OCC(=O)Nc1ccccc1C#N)c1ccccc1 3235633 WDHNFAXIIGAIQE-INIZCTEOSA-N 322.364 3.234 30 40 DGEB Cc1cccc2c1OC/C(=C\c1cnc(N3CCCC3)nc1)C2=O 58180326 YZHCNLAJUOTOFV-OQLLNIDSSA-N 321.380 3.044 30 40 DGEB Cc1noc(-c2ccc(NC(=O)c3cccc(C#N)c3)c(C)c2)n1 44973636 ULELXSSXPJUGQB-UHFFFAOYSA-N 318.336 3.477 30 40 DGEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N[C@H](C)c1ccc(F)cc1 6401608 DXINPIHPOSGWMS-CHWSQXEVSA-N 312.344 3.342 30 40 DGEB N#Cc1ccccc1NC(=O)CN[C@@H]1CCCc2ccccc21 6890492 ZUJUDADZZWDIQN-GOSISDBHSA-N 305.381 3.164 30 40 DGEB CC(C)C[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N1CCCC1 24831373 QXTPNQUVTFZMSJ-MRXNPFEDSA-N 316.405 3.389 30 40 DGEB C=CCCO[C@@H](C)C(=O)N1CCC[C@@H](c2nc(CC)cs2)C1 72282172 QWTYABZTYOQNHE-UONOGXRCSA-N 322.474 3.393 30 40 DGEB Cc1ccc2cnn(CCCNC(=O)c3ccc(C#N)cc3)c2c1 72239501 BAZVTXPZESNWQD-UHFFFAOYSA-N 318.380 3.037 30 40 DGEB N#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@H]([C@H]32)C1(C#N)C#N 45070569 NZLAZQYFEXGYBX-BZZMCLGOSA-N 308.344 3.199 30 40 DGEB COc1ccc(Cn2nc(C3CCCCC3)c(C#N)c2N)cc1 225847671 UJENSURARWGSLJ-UHFFFAOYSA-N 310.401 3.442 30 40 DGEB C[C@@H](COc1ccccc1C(F)(F)F)NC(=O)C(C)(C)C#N 55634821 WHDCIQJGRGUIMH-JTQLQIEISA-N 314.307 3.139 30 40 DGEB CCc1oc2ccccc2c1/C=C/C(=O)[C@H]1C(=O)C=C(C)OC1=O 101006960 RXCPUPOQBCOFQD-BLGFXRMMSA-N 324.332 3.223 30 40 DGEB CN1C2=C(C(=O)CCC2)C(c2ccc(O)cc2)C2=C1CCCC2=O 88522 VMBLXXXTKFZUAI-UHFFFAOYSA-N 323.392 3.435 30 40 DGEB C=CCO[C@H](C)C(=O)N[C@H](Cc1ccc(C)cc1)c1ccccn1 79360638 RVRFOEQGOMRESJ-VQIMIIECSA-N 324.424 3.381 30 40 DGEB N#C[C@H](C(=O)c1cccn1Cc1cccs1)c1ccccn1 194172685 NWPJATKLLSGCQI-AWEZNQCLSA-N 307.378 3.483 30 40 DGEB N#Cc1ccc(NC(=O)NCc2ccncc2)cc1C(F)(F)F 96435470 YJGUOYGEZOCMMC-UHFFFAOYSA-N 320.274 3.294 30 40 DGEB C/C(=N/Nc1nn2cnnc2c2ccccc12)c1ccc(C)cc1 4897646 RQGKENZAVRKCNG-MOSHPQCFSA-N 316.368 3.422 30 40 DGEB O=C1C(Cl)=C(NCc2cccs2)C(=O)c2ccccc21 100932919 GUFNWENBULYACV-UHFFFAOYSA-N 303.770 3.367 30 40 DGEB Cc1cccc(N(CCC#N)C(=O)c2cnc3ccccc3n2)c1 69847219 IFPMVNKEAGRTFS-UHFFFAOYSA-N 316.364 3.499 30 40 DGEB C=CCOc1ccc(C(=O)N[C@@](C)(CO)C2CCCCC2)cc1 95942057 IAAFSOWFRXHBBO-IBGZPJMESA-N 317.429 3.313 30 40 DGEB COC(=O)[C@@H](C)[C@H](NCc1ccc(C#N)cc1)c1ccccc1 79937360 YJDAMBICRLPGQI-KSSFIOAISA-N 308.381 3.198 30 40 DGEB CCOCCC1(C(=O)NCc2cc(C#N)ccc2F)CCCC1 96476126 JHAJYEMWENGYFJ-UHFFFAOYSA-N 318.392 3.301 30 40 DGEB O=C(O)c1ccc(C[C@](F)(N(F)F)C(F)(F)S)cc1 98073379 VXGXBJQCZUVFSJ-VIFPVBQESA-N 301.236 3.187 30 40 DGEB C=CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC 4320988 UZXGXQNRGFKMTA-IZZDOVSWSA-N 307.733 3.230 30 40 DGEB NC(=O)c1c(/N=C/c2ccc(O)cc2)sc2c1CCCC2 1500917 HDWMJUDBXKVDMF-GIJQJNRQSA-N 300.383 3.182 30 40 DGEB COc1ccc(/C=C\C(=O)c2c(O)cc(OC)cc2O)cc1 111431065 NXHNEWMDVUHUCV-YVMONPNESA-N 300.310 3.011 30 40 DGEB N#Cc1cccc(CNC(=O)c2cc(-c3ccccc3)on2)c1 45407003 GDVKVUBBFKLYTE-UHFFFAOYSA-N 303.321 3.143 30 40 DGEB N#Cc1nccnc1Oc1ccc(OCCN2CCCCC2)cc1 65589915 TWENJBWUUHVCHI-UHFFFAOYSA-N 324.384 3.005 30 40 DGEB COc1ccc(OC)c(/C(C)=N/Nc2nc3ccccc3[nH]2)c1 5559729 YKVKDOSBNQWYIA-RGVLZGJSSA-N 310.357 3.416 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)Nc1cc(Cl)cc2c1OCC2 97379760 WGTKGPDNWJBUQG-SNVBAGLBSA-N 307.781 3.288 30 40 DGEB C#CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 22001444 SMKRKQBMYOFFMU-XIRDDKMYSA-N 300.398 3.449 30 40 DGEB in-vitro O=C(O)C(C(=O)/C=C/c1ccccc1F)=C1SCCS1 62716076 BMLVQFJWQCWMPL-AATRIKPKSA-N 310.371 3.184 30 40 DGEB C#CCOC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 226257014 GIZQEUYSALBNPQ-RMKNXTFCSA-N 311.293 3.353 30 40 DGEB O/C(=N/CCOc1ccc(C(F)(F)F)cc1)N1CCCCO1 328716911 UGWDYNTYDIJHLQ-UHFFFAOYSA-N 318.295 3.026 30 40 DGEB CC(C)(C)n1nc(OCc2cccc(Cl)c2)c(C#N)c1N 225835460 RWNSIVIKHKRKFD-UHFFFAOYSA-N 304.781 3.324 30 40 DGEB CCc1noc(CC)c1CNC(=O)Nc1ccc(F)cc1C#N 88393203 XPHDKRLKXKMCHF-UHFFFAOYSA-N 316.336 3.132 30 40 DGEB CN(c1nccc(C#N)n1)[C@H]1C[C@H](Oc2ccccc2)C1(C)C 575830932 HYCDWMNXZAVARX-HOTGVXAUSA-N 308.385 3.031 30 40 DGEB CCNC(=O)COc1cccc(N[C@H](C)c2ccc(C#N)cc2)c1 96436951 BWEDJCQQVZLJCD-CQSZACIVSA-N 323.396 3.246 30 40 DGEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(F)c3)[C@@H]2C#N)cc1 242554679 MSVCCZCMFJYKCP-GVDBMIGSSA-N 315.369 3.214 30 40 DGEB CC(=O)c1ccc(O[C@@H](C)C(=O)OCc2cccc(C#N)c2)cc1 12789221 MHMWIDGZCKDZKP-AWEZNQCLSA-N 323.348 3.272 30 40 DGEB CCc1oc2ccccc2c1/C=C/C(=O)[C@@H]1C(=O)C=C(C)OC1=O 101006959 RXCPUPOQBCOFQD-GFOMBABLSA-N 324.332 3.223 30 40 DGEB CCC(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 9141837 AWJAGEYRTBFDCH-UHFFFAOYSA-N 311.316 3.298 30 40 DGEB N#C[C@@H](C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1 1024272 DEGCHZWRRPNPST-LLVKDONJSA-N 304.758 3.363 30 40 DGEB C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S 1005480 TTWRKCHHYRZIMM-UKTHLTGXSA-N 321.423 3.091 30 40 DGEB CCN(CCC#N)Cn1nc(-c2ccccc2)n(CC)c1=S 58292857 RLZRNZKDJCPEIQ-UHFFFAOYSA-N 315.446 3.294 30 40 DGEB N#Cc1ccccc1OCC(=O)Nc1ccc(Cl)cc1F 3602034 TXQOBESJINLVFI-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H](C)c1ccc(F)cc1 6401611 DXINPIHPOSGWMS-STQMWFEESA-N 312.344 3.342 30 40 DGEB COc1cccc(CN(C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 7418968 CFAFBAVUFUORHF-AWEZNQCLSA-N 323.396 3.026 30 40 DGEB CN(Cc1cccc(C#N)c1)Cc1ccccc1N1CCOCC1 16424450 PNAXLJDCYCLRDN-UHFFFAOYSA-N 321.424 3.027 30 40 DGEB N#Cc1ccccc1CN1CCC[C@H](c2noc(C3CC3)n2)C1 72299909 FAVCDOPRLGDZQD-INIZCTEOSA-N 308.385 3.198 30 40 DGEB Cc1ccc(C#N)cc1S(=O)(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C 95461633 VHTNJUYMELHYPG-BMFZPTHFSA-N 318.442 3.208 30 40 DGEB C#CCOc1ccc(CNc2cccc(-c3nc[nH]n3)c2)cc1 95437438 QFPYLMBYPFFLSH-UHFFFAOYSA-N 304.353 3.096 30 40 DGEB C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 33958706 LZYYARPYIJRHBP-KRJMPCOSSA-N 316.317 3.359 30 40 DGEB CCOc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1 409071551 KCGCJJZXIXKSKU-VCHYOVAHSA-N 315.325 3.171 30 40 DGEB CCN(CC)c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409096563 JZUUKIUJDNNBBS-LDADJPATSA-N 313.361 3.282 30 40 DGEB C=CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 230512467 WOIGUDSZTXBTFT-JTDSTZFVSA-N 324.485 3.023 30 40 DGEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)[C@@H]1CC=CCC1 58304546 FGUBFNCKQTXZGX-HIFRSBDPSA-N 306.369 3.015 30 40 DGEB COc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OCC#N 6456046 BSSFRLPUKDKUQJ-RQZCQDPDSA-N 316.386 3.117 30 40 DGEB Cc1ccc(/C=C/C(=O)c2c(O)c3ccccc3n(C)c2=O)cc1 100361638 KUBNBVFWGPFPDU-VAWYXSNFSA-N 319.360 3.449 30 40 DGEB FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)Cl)n1 103591747 RGAZLEDDEMGAAD-UHFFFAOYSA-N 301.524 3.197 30 40 DGEB C[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(F)cc1F 24216191 CQOBOUDHSSVDPI-LLVKDONJSA-N 315.323 3.126 30 40 DGEB Cc1ccc(C[C@@H](C#N)Sc2nncn2Cc2ccco2)cc1 58327079 JZNUDNJUHBFXKC-INIZCTEOSA-N 324.409 3.455 30 40 DGEB COCCn1c(SCCC#N)nnc1-c1ccc(Cl)cc1 6035311 TWYLHTZRCNCLHB-UHFFFAOYSA-N 322.821 3.251 30 40 DGEB Cc1ccc2nsnc2c1/N=C/c1cccc([N+](=O)[O-])c1O 5754729 KADBKOGZXIVYPC-VIZOYTHASA-N 314.326 3.364 30 40 DGEB C[C@H](Cn1cc(Br)cn1)Nc1ccc(CC#N)cc1 97095684 PBGNQXNSACGIFY-LLVKDONJSA-N 319.206 3.212 30 40 DGEB C=C[C@H](CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1 95442381 MZLKNKCEKLAHKX-GFCCVEGCSA-N 312.344 3.223 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1 30803282 AQMVXDKCKLFNEC-PDGQHHTCSA-N 307.313 3.227 30 40 DGEB C=CCn1nc(C)c(CCC(=O)N(C)Cc2cccs2)c1C 72242959 QAYOPWYCJJMGRG-UHFFFAOYSA-N 317.458 3.339 30 40 DGEB CCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225822711 ZUICOEYSAQJQJQ-KRWDZBQOSA-N 318.373 3.017 30 40 DGEB N#C[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 40287954 PIVPFMDUXAQNET-INIZCTEOSA-N 317.392 3.209 30 40 DGEB C[C@@]1(C(=O)Nc2cccc(C#N)c2)CC(c2ccccc2)=NO1 96192750 JFEMDEKWMMFAQU-SFHVURJKSA-N 305.337 3.080 30 40 DGEB Oc1ccccc1/C=N/N=C(\S)Nc1ccc2cn[nH]c2c1 17004140 JPCWNKAZRZJWOG-RQZCQDPDSA-N 311.370 3.000 30 40 DGEB CCOC(=O)/N=C(/NC(=O)Nc1cccc2ccccc12)OC 5457280 YOULVUNXXSPJJB-UHFFFAOYSA-N 315.329 3.120 30 40 DGEB C[C@H](c1ccccn1)N(C(=O)COc1ccc(C#N)cc1)C1CC1 47177661 RDFHFJRVPNMDAV-CQSZACIVSA-N 321.380 3.084 30 40 DGEB Cc1csc(SCC(=O)N(CC#N)c2ccccc2)n1 23424825 ZIKWXNDWTUUYIZ-UHFFFAOYSA-N 303.412 3.100 30 40 DGEB N#Cc1ccc(Sc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 25044375 ROPMQEQKXJUUCN-UHFFFAOYSA-N 323.337 3.403 30 40 DGEB C[C@@H](C#N)Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 6946388 HKHFQVRNCMGZPB-QWRGUYRKSA-N 320.443 3.190 30 40 DGEB C[C@H]1C[C@@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1 15906035 RZTCWGHNFVZSEU-WWGXKLHRSA-N 314.145 3.332 30 40 DGEB CCN(Cc1ccoc1)S(=O)(=O)c1cccc(Cl)c1C#N 71905321 WFNZZWSWDMKLMI-UHFFFAOYSA-N 324.789 3.015 30 40 DGEB CC[C@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1 71904958 LPGRJAJXONEUQF-KRWDZBQOSA-N 314.433 3.139 30 40 DGEB Cc1cc2cc(Nc3ncnc4c3cnn4CCC#N)ccc2[nH]1 97200176 XCWXEXSKDMCORM-UHFFFAOYSA-N 317.356 3.273 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Br)o2)cc1 408997322 NRBQQJXNUUHNGL-NTUHNPAUSA-N 310.107 3.396 30 40 DGEB CC(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409367006 ZRISTRNVJHQFMZ-UHFFFAOYSA-N 307.353 3.108 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)CCC(F)(F)F)s1 76760532 LUKCCYSZDAMDFR-UHFFFAOYSA-N 301.311 3.044 30 40 DGEB N#Cc1ccc(N2CC[C@H](Sc3ccccc3O)C2=O)cc1 89814416 QLEGDUAMUAPNBT-INIZCTEOSA-N 310.378 3.161 30 40 DGEB N#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(Cl)cc2)n1 5972799 RNOCCXITAPBGLG-QPJJXVBHSA-N 301.733 3.215 30 40 DGEB CCCCCCCCSCCOCCOCCOCCO 100076641 MFQKSBSXODAESV-UHFFFAOYSA-N 322.511 3.122 30 40 DGEB COc1ccccc1/C=N/Nc1snc(SC)c1C#N 4482127 PLTKVWPFPJRLQR-OVCLIPMQSA-N 304.400 3.191 30 40 DGEB C=CCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccccc1 4828759 FEMOCSLIXIJWDV-MFVBVHDHSA-N 306.456 3.240 30 40 DGEB C#CCN(CC(F)(F)F)C(=O)c1cccc2ccc(C)nc12 96420687 VFHYWAXQNMIJLI-UHFFFAOYSA-N 306.287 3.181 30 40 DGEB C[C@@H]1CCO[C@H]1C(=O)N[C@@H](C#N)c1cc(Cl)cc(Cl)c1 96481571 HMLKMQMADSYQRP-OXHMUOHRSA-N 313.184 3.099 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(NCCn2cnnc2C2CC2)c1 97163613 FJXCKCBGWAWQPU-UHFFFAOYSA-N 321.306 3.158 30 40 DGEB C=C(Cl)COc1ccc([C@H](C)NCc2cnn(C)c2)cc1 95967413 VCVYQPCCEMOBRA-ZDUSSCGKSA-N 305.809 3.402 30 40 DGEB COc1ccc(OC)c([C@@H]2CCCN2C[C@H](C#N)CCC#N)c1 25233032 OQMFPLIINGQLBW-YOEHRIQHSA-N 313.401 3.284 30 40 DGEB N#Cc1c(NC(=O)[C@H]2CCOC2)sc2c1CCCCCC2 69357158 AAITZCURMKCJCE-NSHDSACASA-N 304.415 3.254 30 40 DGEB N#CCCN(CCC#N)CC1=Cc2cc(Cl)ccc2OC1 152834028 BXXIJFUPESFATR-UHFFFAOYSA-N 301.777 3.245 30 40 DGEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1O 7343338 IWHITVMOKKHIAC-WOJGMQOQSA-N 310.357 3.124 30 40 DGEB N#Cc1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc1 40480148 XHDCZMKMQFNTIX-MRXNPFEDSA-N 321.380 3.456 30 40 DGEB C=CCn1c(C)nnc1S[C@H](C)c1nc(-c2ccco2)no1 29738800 RZPJXJVUSPKMBL-SECBINFHSA-N 317.374 3.269 30 40 DGEB C[C@@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@@H]12 8622402 XVUYQLZEPVZWCY-CUHZTXRNSA-N 304.430 3.462 30 40 DGEB N#Cc1cccc(CNCc2cccc(CN3CCCC3)c2)c1 46836589 PNQYTEZUTQFUQP-UHFFFAOYSA-N 305.425 3.444 30 40 DGEB COc1ccc(/N=C(/S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c(OC)c1 102674349 XFHDZNYOXSXEGW-JTNHKYCSSA-N 306.431 3.399 30 40 DGEB N#Cc1ccccc1CN1CCC[C@@H](C(=O)Nc2ccccc2)C1 58169676 XWFIDFSQQVHNPY-GOSISDBHSA-N 319.408 3.409 30 40 DGEB COc1ccc(NCC(=O)Nc2ccccc2C#N)cc1Cl 3378224 VOTNDVPENZDXTQ-UHFFFAOYSA-N 315.760 3.271 30 40 DGEB C[C@@H](C1CC1)N(CCC#N)CC(=O)N[C@H](C)c1ccc(F)cc1 69595364 RVKOFZSZVBQTHW-KGLIPLIRSA-N 317.408 3.017 30 40 DGEB O/C(CCc1ccc(F)cc1)=N\c1nc(C(F)(F)F)n[nH]1 12974011 VLJCTULTOWZGJZ-UHFFFAOYSA-N 302.231 3.183 30 40 DGEB N#C[C@H](C(=O)COC1CCCC1)c1nc2ccccc2s1 48823752 PFXBTRFJGHWQSM-GFCCVEGCSA-N 300.383 3.432 30 40 DGEB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(C#N)cc1 7705757 VQIRNSQTNXXUJK-UHFFFAOYSA-N 324.380 3.238 30 40 DGEB Cc1nc(S[C@@H](C)C(=O)NC2CCCC2)c(C#N)c(C)c1C 8393723 CWMHNWWMBZOLEP-ZDUSSCGKSA-N 317.458 3.418 30 40 DGEB CC(C)Cc1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 26841690 ZUVYLIVNWQHVIR-UHFFFAOYSA-N 310.401 3.071 30 40 DGEB N#Cc1ccc(CNC(=O)N2CCC[C@@H]2C2CCC2)c(F)c1 95351492 OTWDTVZVMGIUSQ-MRXNPFEDSA-N 301.365 3.171 30 40 DGEB O[C@H](C#CCN1CCCC[C@@H]1c1cccnc1)c1ccccc1 55243820 ZDUIFRUINDFUOW-WOJBJXKFSA-N 306.409 3.346 30 40 DGEB biogenic CC(=O)c1c(C)cc(C)c(CS(=O)(=O)CCCC#N)c1C 190895087 SHZMYDKNDTZXPE-UHFFFAOYSA-N 307.415 3.033 30 40 DGEB Cc1nc(-c2ccccc2)ccc1/C(O)=N/S(=O)(=O)C(C)C 96500226 BFLFXNAYPWLGQV-UHFFFAOYSA-N 318.398 3.100 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@H]3CC[C@@]21C 253629635 JYILPERKVHXLNF-IRIQXGSBSA-N 300.442 3.284 30 40 DGEB C=CCNC(=O)N(C)Cc1c(C)nn(-c2ccccc2C)c1C 56541488 FSPUZCWKLLOMPQ-UHFFFAOYSA-N 312.417 3.125 30 40 DGEB CC[C@H](C(=O)OC)N(C(=O)c1cccc(C#N)c1)c1ccccc1 69737061 KWPUDEJEOWXHEH-QGZVFWFLSA-N 322.364 3.157 30 40 DGEB Cn1cc([C@H](c2ccccc2)[C@@H](C#N)[N+](=O)[O-])c2ccccc21 5659917 QCHBCFPZAZKHAC-MSOLQXFVSA-N 305.337 3.479 30 40 DGEB C/C(=N\OCc1ccc(C#N)cc1)c1ccc2c(c1)OCCO2 6046922 YQWIFAQTTNUBGO-DEDYPNTBSA-N 308.337 3.270 30 40 DGEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O 20503160 OQKGKGGGCNKVKJ-YBEGLDIGSA-N 313.353 3.443 30 40 DGEB O=C1N[C@@H](c2ccccc2)/C(=C(\O)c2ccc(Cl)cc2)C1=O 102598767 DKSKWYQMPBCSOJ-MRPLLJTBSA-N 313.740 3.049 30 40 DGEB CCNc1oc(COc2ccc(Br)cc2)nc1C#N 552739 QFMZMJNEWOQITB-UHFFFAOYSA-N 322.162 3.320 30 40 DGEB O=S(=O)(/N=C1\CCCCO1)c1ccc(Cl)c(Cl)c1 104065611 WQGWFJTVAJQJPV-SDNWHVSQSA-N 308.186 3.281 30 40 DGEB Cc1ccc(/C=C2\CCS(=O)(=O)c3ccccc3C2=O)cc1 1652798 LCTSWQAHSZYQOF-NTCAYCPXSA-N 312.390 3.439 30 40 DGEB COc1ccc(OC)c(C[C@H](C#N)C(=O)Nc2ccccc2C)c1 57524920 LTYLBDSHODNTBX-OAHLLOKOSA-N 324.380 3.333 30 40 DGEB CCOc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 5419375 YVTPXASHCJLUNQ-IUXPMGMMSA-N 310.305 3.430 30 40 DGEB biogenic N#CCc1cccc(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)c1 97016182 XINQTOOUGHKHFC-UHFFFAOYSA-N 314.728 3.357 30 40 DGEB CC(C)CO[C@H]1CCN(C(=O)N[C@H](C)c2ccc(C#N)cc2)C1 95413108 HRBHBLDGAVEFEB-PBHICJAKSA-N 315.417 3.076 30 40 DGEB COc1cc(C)c([C@@H](C)NCc2ccc(C#N)o2)cc1OC 237298874 XCBCOOZTXKBCMU-GFCCVEGCSA-N 300.358 3.328 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C(C)C)cc2)cc1 72428 AQFWOQSDGDNHQW-LDADJPATSA-N 316.426 3.431 30 40 DGEB CCCc1cc(Nc2ccc(C#N)c(Cl)c2)n2ncnc2n1 4898069 ZWZNJJCMFJHXMY-UHFFFAOYSA-N 312.764 3.345 30 40 DGEB N#Cc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1 51319142 SCQMTKDBEZHUJR-UHFFFAOYSA-N 300.321 3.023 30 40 DGEB N#Cc1cccc([C@@H]2C=C(c3ccccc3F)Nc3ncnn32)c1 44978532 HZOUAEVOPWMFAE-KRWDZBQOSA-N 317.327 3.345 30 40 DGEB N#Cc1ccccc1OCC(=O)N1CCSc2ccccc21 11400130 MAXAFNOVPSQJQW-UHFFFAOYSA-N 310.378 3.076 30 40 DGEB C[C@@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1 4311902 HAHZFCSYJIIQEB-UQHFZTGISA-N 312.325 3.242 30 40 DGEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=S 14181740 UPCDDABCHUSQGC-JYRVWZFOSA-N 321.423 3.091 30 40 DGEB CCCc1nc(NCCCN(C)C)c(C#N)c2c1CCCC2 6719730 RZJJBNPTAXXGKX-UHFFFAOYSA-N 300.450 3.148 30 40 DGEB Cc1nn(C)cc1/C=C/C(=O)c1ccc(Br)cc1 6921414 CTCAPCCAVMXCFF-VMPITWQZSA-N 305.175 3.387 30 40 DGEB Cc1cc(C)cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)c1 95943080 MSYNIFMRQVVXKU-UHFFFAOYSA-N 306.365 3.079 30 40 DGEB N=C(N)/N=C(/C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 5824050 CWMNXFLZLZLNMY-AOBSDLNHSA-N 319.364 3.336 30 40 DGEB CCOC(=O)c1ccc(/N=C\C(Cl)=C(/Cl)C(=O)O)cc1 17060300 RFKQBCRSEOQRNQ-CFORFMSPSA-N 316.140 3.339 30 40 DGEB Cc1ccc(N2CCN(c3nc(C)ccc3C#N)CC2)c(C)c1 853976909 CXXXHIYHGOWDPT-UHFFFAOYSA-N 306.413 3.205 30 40 DGEB C=C(C)CSc1nnc(C)n1-c1cccc(NC(C)=O)c1 32778977 HRDFVOWLPLTKGE-UHFFFAOYSA-N 302.403 3.202 30 40 DGEB N#Cc1ccsc1NC(=O)c1ccc(Cn2cccn2)cc1 22003013 LZVICYBWSQSRRW-UHFFFAOYSA-N 308.366 3.117 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@H](c2cc(C)ccc2O)NC(=O)N1 26780273 ZJNRNAAFGLRFRB-KRWDZBQOSA-N 322.364 3.211 30 40 DGEB CN1CC[C@H](Nc2ncccc2C#N)[C@H]1c1ccc(F)c(F)c1 108365275 SZEADQNAHUXGNQ-JKSUJKDBSA-N 314.339 3.089 30 40 DGEB CCOC(=O)c1ccccc1N(C)C(=O)c1cccc(C#N)c1 65565243 ZTODEUGXRVAXPT-UHFFFAOYSA-N 308.337 3.012 30 40 DGEB CNc1c(N/C(O)=N/CCC(C)C)c(=O)oc2ccccc12 28048794 QFVKHCDHSOHWTB-UHFFFAOYSA-N 303.362 3.207 30 40 DGEB C[C@H](NC(=O)N1CCC(C#N)CC1)c1ccc(OC(F)F)cc1 69438728 DHBDRWBFRZWHGW-NSHDSACASA-N 323.343 3.294 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1 74394441 HQGIDCSDUZLKII-UHFFFAOYSA-N 314.301 3.136 30 40 DGEB O=C[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 218632167 YYFWHOWYBRBCND-OAGGEKHMSA-N 320.797 3.095 30 40 DGEB CN(Cc1cccs1)C(=O)CSc1ccccc1C#N 96436661 RLOLWCNHZFDPIO-UHFFFAOYSA-N 302.424 3.370 30 40 DGEB C[C@@H](C1CC1)n1cc(NC(=O)NCC2CCC(C#N)CC2)cn1 520214116 PLPSIVQULPSZJB-HSBZDZAISA-N 315.421 3.306 30 40 DGEB COc1ccc(C(=O)/C=C/c2cccc(O)c2OC)cc1OC 11289434 QKVADIBJWWKTQA-VQHVLOKHSA-N 314.337 3.314 30 40 DGEB Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1 13139425 BBRMKSTVHDPHOJ-SFQUDFHCSA-N 323.801 3.003 30 40 DGEB N/N=C1\C(OC(=O)Nc2cccc(Cl)c2)=Nc2ccccc21 17124041 HJGSCAJFOXZTPZ-MOSHPQCFSA-N 314.732 3.295 30 40 DGEB in-vitro C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1cnccn1 6261796 KQOJGNULFRRAQD-AWQFTUOYSA-N 309.247 3.076 30 40 DGEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/O)cc2)c([N+](=O)[O-])c1 4833156 PXVZCMNGFFIFGT-RIYZIHGNSA-N 303.230 3.103 30 40 DGEB Cc1cc([C@@H]2CCCN2Cc2cn3ccccc3c2C#N)on1 44975787 VEAXXVASODBDRD-KRWDZBQOSA-N 306.369 3.445 30 40 DGEB COc1ccc(N/C(S)=N/c2ccc(N)c([N+](=O)[O-])c2)cc1 13468772 FFOZZMAUSJCHPS-UHFFFAOYSA-N 318.358 3.215 30 40 DGEB aggregator C[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccc(C#N)cc1 7242476 YLKQPPRHSRCNRW-ZDUSSCGKSA-N 305.381 3.486 30 40 DGEB C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1cccc(C#N)c1 7242351 XHFLUCCFGYVSDE-CYBMUJFWSA-N 305.381 3.486 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)C[C@@H]2OCCc3ccccc32)c1 80776915 JBZUZJLRJOQNFA-SFHVURJKSA-N 324.355 3.018 30 40 DGEB N#CCCCOc1cccc(CN[C@H]2c3ccccc3C[C@H]2O)c1 85333453 QOQQLLXWHGYBPF-UXHICEINSA-N 322.408 3.117 30 40 DGEB C=C(C)CN(CC)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1 95987643 KLWSXVXNHCZEPJ-HZPDHXFCSA-N 324.371 3.402 30 40 DGEB N#Cc1ccc(N2CCC[C@H](c3nc4ccccc4o3)C2)nc1 42103849 OASYLEOFSMKKTG-AWEZNQCLSA-N 304.353 3.478 30 40 DGEB CCO[C@]1(C(=O)Nc2ccc(OC)cc2C#N)CCC[C@@H](C)C1 225832719 PLEJIOCTNCEWPD-FZKQIMNGSA-N 316.401 3.491 30 40 DGEB C=C(C)CN1CCN(Cc2cccc(-n3nc(C)cc3C)c2)CC1 19574843 WJQOAORNGPRMPM-UHFFFAOYSA-N 324.472 3.183 30 40 DGEB C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)[C@@H]2O 4994831 DHGQGHPAXZZPPP-MMRQBGKVSA-N 301.386 3.049 30 40 DGEB in-vitro CC1(C)[C@@H]2C[C@H]3OB([C@H](N)CCCCN=[N+]=[N-])O[C@@]3(C)[C@@H]1C2 627280115 LXJQSHWKURUUNH-BGPZULBFSA-N 306.219 3.062 30 40 DGEB O=C1C[C@@H](c2ccsc2)C2=C(O1)C(=O)c1ccccc1C2=O 100207515 NVDOKTXCLSSXNX-LBPRGKRZSA-N 310.330 3.112 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2OC)cc1 237160 RTCSZLWAOKVVGT-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB N#C[C@H]1C(=O)S[C@@H]2c3ccccc3C(=O)c3ccccc3[C@H]12 1638895 IFEOEMPZFQACHC-BFYDXBDKSA-N 305.358 3.469 30 40 DGEB Cc1ccccc1NC(=O)COc1ccc(/C=N\O)cc1Cl 8571350 BWNPDSCEURKWPR-NVMNQCDNSA-N 318.760 3.474 30 40 DGEB COc1ccccc1NC(=O)/C=C/C(=O)c1ccc(F)c(F)c1 12595115 ZDNMZHFSWNJOMN-CMDGGOBGSA-N 317.291 3.351 30 40 DGEB C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1S(=O)(=O)CCCCC#N 78904018 VXPIUSYXSXHNQN-VYDXJSESSA-N 320.458 3.277 30 40 DGEB CC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C#N)c2)cc1 6400856 SRSWOTZNBFTJFR-ZDUSSCGKSA-N 308.337 3.167 30 40 DGEB C=CCNC(=S)Nc1sc(C)c(CC)c1C(=O)OCC 7623345 RYLZQJZYKFTLHO-UHFFFAOYSA-N 312.460 3.268 30 40 DGEB N#CC1(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)CCCC1 71821369 SHHXDSFUFSFMKM-OAHLLOKOSA-N 318.804 3.324 30 40 DGEB OC[C@@H]1CCCC[C@H]1NCC#Cc1ccc(C(F)(F)F)cc1 95941249 ZQPOFNFRYLCGAM-GOEBONIOSA-N 311.347 3.198 30 40 DGEB CCCCNc1ccccc1C(=O)NCc1cncc(C#N)c1 1558449917 MYDMDBVSVTYSRE-UHFFFAOYSA-N 308.385 3.095 30 40 DGEB Cc1cccc(Cn2nc(Cc3ccccc3)c(C#N)c2N)c1 225844965 UEVUZOYIGYYSIK-UHFFFAOYSA-N 302.381 3.285 30 40 DGEB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC)c(C#N)c1 225802389 IPVSDXQZQSXKCM-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)N[C@@H]2C[C@@H]2c2ccccc2)c1 96439477 ZVFISXPAOCVFBE-NVXWUHKLSA-N 309.344 3.053 30 40 DGEB O=c1[nH]c2ccc(/N=C/c3cccc(Br)c3)cc2[nH]1 6220428 KAQWONFXMCHMMP-LZYBPNLTSA-N 316.158 3.369 30 40 DGEB N#Cc1cn(C(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc12 226362155 SXWMLARILRRZRB-UHFFFAOYSA-N 321.292 3.140 30 40 DGEB Cc1ccc([C@@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 2601633 SPLHULVUOGQYMF-HNNXBMFYSA-N 300.427 3.157 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(F)c(F)c1 100642459 QHXFUBQXLZTECP-FLIBITNWSA-N 301.248 3.063 30 40 DGEB N#C[C@@H](C(=O)c1cc2c(nc3sccn32)s1)c1ccccn1 41492382 SHROSHMASQFYIZ-SECBINFHSA-N 324.390 3.496 30 40 DGEB Cc1ccc(C(=O)O/N=C(\N)c2ccccc2Cl)cc1C 12655325 JMFWDKZQMNVUSD-UHFFFAOYSA-N 302.761 3.434 30 40 DGEB N#Cc1ccc(/C=N\CCC/N=C\c2ccc(C#N)cc2)cc1 104055114 AESLCGLNVYNPFQ-VMTNTFKOSA-N 300.365 3.358 30 40 DGEB COc1cc(C[C@H](C#N)C(=O)Nc2ccc(C)cc2)ccc1O 49922164 INDPMGNBMUOCPH-CQSZACIVSA-N 310.353 3.030 30 40 DGEB CCOC(=O)/C(=N/Nc1ncnc2ccccc12)c1ccccc1 4537004 MVVDVDWGHFLPRU-LTGZKZEYSA-N 320.352 3.009 30 40 DGEB COc1cc(/N=C/c2ccc3c(c2)OCO3)cc(OC)c1OC 4703552 RXQYCQLXFDDKFW-GIJQJNRQSA-N 315.325 3.192 30 40 DGEB C[C@@H](O/N=C(/N)c1cccs1)C(=O)Nc1cccc(Cl)c1 67768938 FJDNMGOZBLZJFM-SECBINFHSA-N 323.805 3.066 30 40 DGEB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(C#N)cc1 7830970 VOHOLKHHUSHZRF-UHFFFAOYSA-N 316.364 3.016 30 40 DGEB CC[C@@H](C#N)NC(=O)c1cccc(COc2ccc(C)nc2)c1 95397177 LJRCYNDGEPEQQA-INIZCTEOSA-N 309.369 3.001 30 40 DGEB CCCCCCCCCC#CCOC(=O)CCc1nc[nH]n1 97971442 DHVREKLIRZBPQR-UHFFFAOYSA-N 305.422 3.425 30 40 DGEB CC(C)COc1ccccc1/C=N\n1cnc2ccccc2c1=O 408601195 IYAPKDBCDJIWJJ-NHDPSOOVSA-N 321.380 3.314 30 40 DGEB N#Cc1cccnc1N1CCC[C@H](C(=O)c2ccc(F)cc2)C1 77995008 VEKCZJOLDPEGGN-HNNXBMFYSA-N 309.344 3.192 30 40 DGEB O=C1/C(=N\O)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 13597513 IQUYSCJHSHDFKF-ZHZULCJRSA-N 320.270 3.431 30 40 DGEB C=CCN1C(=O)S/C(=C\c2ccc(OC)c(OCC)c2)C1=O 15012310 QMEXVIKLOUGKHX-UVTDQMKNSA-N 319.382 3.316 30 40 DGEB CCOC(=O)/C=C(/C)SC1=CC(=O)c2ccccc2C1=O 1563109 IZGDZQDQPKJZKG-NTMALXAHSA-N 302.351 3.150 30 40 DGEB Cc1sc(NC(=O)Cc2ccc3c(c2)OCO3)c(C#N)c1C 9522021 KSMFDJRONTZOKA-UHFFFAOYSA-N 314.366 3.147 30 40 DGEB CCc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1 10339515 JLZRCYWWNXKTTN-VOJFVSQTSA-N 322.412 3.417 30 40 DGEB N#Cc1ccc(Sc2nnc(-c3ccncc3)n2C2CC2)nc1 54369833 GIGMSYIEFPLMLU-UHFFFAOYSA-N 320.381 3.093 30 40 DGEB Cc1ccc(C(=O)/C=C/c2cccc(OCCC(=O)O)c2)o1 58244647 PFNPKTTYYKJWNC-VOTSOKGWSA-N 300.310 3.338 30 40 DGEB CCn1c(SCC#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3 6549339 DFCUFNIDCMIZIO-SECBINFHSA-N 319.455 3.218 30 40 DGEB N#C[C@@]1(NC(=O)c2cccc(OC3CCCC3)c2)CCSC1 71889030 FPLKLJRTRKAHTR-KRWDZBQOSA-N 316.426 3.137 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)Nc1cc(Cl)cc2c1OCC2 97379759 WGTKGPDNWJBUQG-JTQLQIEISA-N 307.781 3.288 30 40 DGEB O=C1/C(=C/c2cc3ccccc3[nH]c2=O)Cc2c(O)cccc21 84594843 OLYHZODCVMKCNS-FMIVXFBMSA-N 303.317 3.056 30 40 DGEB COc1cc(/C=C/C(=O)c2oc(C)nc2C)cc(OC)c1OC 5724569 OYVMXPKCCHKFKS-VOTSOKGWSA-N 317.341 3.213 30 40 DGEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3cnnc3c2CO1 9060901 HSHFBXUASYZKHW-UHFFFAOYSA-N 319.368 3.196 30 40 DGEB CC(=O)c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 65512 CMJLTOPBXIAGIA-CAOOACKPSA-N 312.281 3.277 30 40 DGEB N#Cc1ccc(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc1 37132998 JJXDOEQDHAQOEU-OAHLLOKOSA-N 307.353 3.066 30 40 DGEB C=CCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 12912477 VWSHVXLZPDNJJP-UHFFFAOYSA-N 309.291 3.115 30 40 DGEB COc1cc(C(=O)/C=C/c2cccc(O)c2)cc(OC)c1OC 6580460 OIDIAFSYSYRBHZ-BQYQJAHWSA-N 314.337 3.314 30 40 DGEB N#Cc1cc(Cl)ccc1NC(=O)Cc1ccccc1C(=O)O 71283152 LPYRIDYDXXGNKH-UHFFFAOYSA-N 314.728 3.091 30 40 DGEB CCOC(=O)c1cnn(Cc2ccc(F)cc2C#N)c1C(F)F 71899888 PWFKRKMOOKXCDX-UHFFFAOYSA-N 323.274 3.056 30 40 DGEB CC(C)(C)CCS(=O)(=O)/N=C(\O)Cc1ccccc1CC#N 97138784 CXXYNEVSLVVUPF-UHFFFAOYSA-N 322.430 3.018 30 40 DGEB CC(C)(C#N)C(=O)N(Cc1cccc(Br)c1)C1CC1 95953193 QSUFLGZDQHGKIC-UHFFFAOYSA-N 321.218 3.490 30 40 DGEB C=C(C)[C@@H](NC(=O)Cc1cccnc1)c1ccc(F)c(F)c1 186058047 SXNNFQGURLVNKG-QGZVFWFLSA-N 302.324 3.336 30 40 DGEB N#CCc1ccc(NC(=O)COc2cccc3cccnc23)cc1 194841912 QIMKENSEHMJJFJ-UHFFFAOYSA-N 317.348 3.318 30 40 DGEB CSc1cc(NC(=O)N(C)Cc2cccc(C#N)c2)ccn1 96489290 CKAXLJRKCSHWOM-UHFFFAOYSA-N 312.398 3.339 30 40 DGEB COc1ccc(NC(C)=O)c(NCc2cc(C#N)ccc2F)c1 96453406 VGLWYDANZNCYTM-UHFFFAOYSA-N 313.332 3.276 30 40 DGEB COc1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](C)CC3)cc1OC 19497099 MUVJRTBPSUJHRP-NSHDSACASA-N 323.396 3.344 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2)ccc1O 6552379 NLVDGTKNDDFJOO-QPJJXVBHSA-N 314.337 3.314 30 40 DGEB CC(C)(C)N1CCC(=NNC(=S)NC2CCCCC2)CC1 60799146 AJWZQXUSMRBQEM-UHFFFAOYSA-N 310.511 3.034 30 40 DGEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)c1ccc(Cl)cc1 103503811 QRTQLGWXGZVBGW-AWEZNQCLSA-N 304.777 3.111 30 40 DGEB C[C@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)[C@@H]1C[C@@H]2CC[C@@H]1C2 103053936 LJOGKLAHLJHLSA-GHYKFQNRSA-N 312.413 3.266 30 40 DGEB CCC(=O)Nc1ccc(C(=O)COc2ccccc2C#N)cc1 5216081 UMYUYHFTDIZTPD-UHFFFAOYSA-N 308.337 3.168 30 40 DGEB CCOC(=O)c1sc(NC(=O)c2cccc(C#N)c2)cc1C 5512713 KFJDYIHCZODCQW-UHFFFAOYSA-N 314.366 3.357 30 40 DGEB C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1 4728650 JOVMLRHBGTZHHU-LICLKQGHSA-N 311.345 3.176 30 40 DGEB CC(C)OC(=O)COc1ccc(/C=N/c2ccc(O)cc2)cc1 409190547 RZYOFPSLFMSNHT-YBFXNURJSA-N 313.353 3.473 30 40 DGEB N#Cc1ccnc(N2CCC(c3noc4cc(F)ccc34)CC2)n1 295688901 NTDALIGIKSZQQI-UHFFFAOYSA-N 323.331 3.013 30 40 DGEB C=CCn1c(C)nnc1S[C@@H](C)c1nc(-c2ccco2)no1 29738801 RZPJXJVUSPKMBL-VIFPVBQESA-N 317.374 3.269 30 40 DGEB O=C(O)C[C@H]1S/C(=N/c2ccccc2)N(C2CCCC2)C1=O 102496409 NGQAXZVSNGQQJY-PHODEOQFSA-N 318.398 3.035 30 40 DGEB CCOc1ccccc1NC(=O)[C@H](C#N)C(=O)c1ccc(C)cc1 103504707 HKFRDPYQENNBML-OAHLLOKOSA-N 322.364 3.355 30 40 DGEB C[C@H]1C[C@H]1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 20751742 HGZBISYGOHEAKV-RTXBOSROSA-N 313.397 3.066 30 40 DGEB C/C(=N/c1ccccc1)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O 102850298 CDSZPMMTWNONAM-SDLDRHLBSA-N 322.364 3.038 30 40 DGEB Cc1nc(-c2ccco2)nc2sc(C(=O)OCC#N)c(C)c12 25775652 YUMOXODBCCEZKM-UHFFFAOYSA-N 313.338 3.249 30 40 DGEB Cc1csc([C@H](C#N)C(=O)COc2ccc(Cl)cc2)n1 3212257 NKQZNSWWTGQBNB-GFCCVEGCSA-N 306.774 3.360 30 40 DGEB Cc1ccc2nc(CSCc3cccc(C#N)c3)cc(=O)n2c1 12620456 DANFJBSVCZUUOP-UHFFFAOYSA-N 321.405 3.308 30 40 DGEB C/N=C(/NC[C@H](c1cccc(OC)c1)N(C)C)c1cccs1 57991439 OCVPLNDJODRSIL-OAHLLOKOSA-N 317.458 3.026 30 40 DGEB C[C@@H](NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1 58161416 AVTORZDIURWEKS-GFCCVEGCSA-N 313.788 3.328 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N/Cc3ccccc3)oc12 13115352 WWFAQGBRUFIXQU-XDOYNYLZSA-N 318.376 3.361 30 40 DGEB COc1ccc(/N=C/c2c(CO)cnc(C)c2O)cc1Cl 5110658 RUDOFVUFSDQCMU-CNHKJKLMSA-N 306.749 3.001 30 40 DGEB N#Cc1c(COC(=O)c2cccnc2Cl)cn2ccccc12 14858002 WNXSWCMRXAHTRG-UHFFFAOYSA-N 311.728 3.216 30 40 DGEB N#Cc1ccc(CNC[C@H](O)c2ccccc2C(F)(F)F)cc1 71832863 BQGJVLDJRKYHJZ-INIZCTEOSA-N 320.314 3.400 30 40 DGEB C=CCc1cc(OCC)cc(CN2CC[C@@]3(CCOC3)C2)c1O 95964962 MKTRYSUJDADGHP-LJQANCHMSA-N 317.429 3.132 30 40 DGEB CCOc1ccc(/C=N\Nc2nc(C)c(C(C)=O)s2)cc1 32653929 WHNGXRXMEPPJCV-SXGWCWSVSA-N 303.387 3.499 30 40 DGEB COc1cc(/C=N/O)ccc1OC(=O)c1ccc(Cl)cc1 216945061 BTZMKUMQINOTLX-RQZCQDPDSA-N 305.717 3.376 30 40 DGEB CC(C)(C#N)CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C 96494244 ZEHXHOVQPJVXGO-CABCVRRESA-N 321.465 3.400 30 40 DGEB C=CCNS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl 36638833 BLWFRFBZJNVEPP-UHFFFAOYSA-N 300.594 3.111 30 40 DGEB C=CCN1CCC(OC(=O)[C@@](O)(/C=C\CC)C2CCCC2)CC1 5954653 XQKHEGYSDODBLT-ZCTDBXRUSA-N 321.461 3.068 30 40 DGEB Cc1nnc(SCc2ccccn2)n1-c1cccc(C#N)c1 4922083 NMOKDRZTZKEDCY-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccccc1F 536708 MMGGIMBVPAMASO-ODCIPOBUSA-N 324.290 3.038 30 40 DGEB Cc1c(/N=C/C=C/c2ccco2)c(=O)n(-c2ccccc2)n1C 100961612 WBCYBKUPGUTYSY-ATFGCDJJSA-N 307.353 3.493 30 40 DGEB O=C1ON=C(c2ccccc2F)/C1=C/Nc1ccc(Cl)cn1 100814675 OLWCUZNROLEGGE-FLIBITNWSA-N 317.707 3.131 30 40 DGEB COc1ccc([C@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)cc1 102600013 QYPRBYLRUZASNE-OLMNPRSZSA-N 324.424 3.381 30 40 DGEB N=C(N)/N=C(\C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 104295213 CWMNXFLZLZLNMY-BDPSEWNKSA-N 319.364 3.336 30 40 DGEB N#Cc1c(F)cccc1N1CCC(NC(=O)c2ccccc2)CC1 48289356 UAAIPWZTDJFMHB-UHFFFAOYSA-N 323.371 3.096 30 40 DGEB N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2 4411254 LROMJUZVIXUUQW-UHFFFAOYSA-N 313.451 3.490 30 40 DGEB aggregator N#Cc1ccc(C(=O)N(CCc2ccccc2)[C@@H]2CCOC2)cc1 84528724 OEWLNXDKBKRCEU-LJQANCHMSA-N 320.392 3.032 30 40 DGEB CC(C)Cc1ccc(/C=C/C(=O)NC2(C#N)CCOCC2)cc1 95433738 GGGREEIIAWSAPK-BQYQJAHWSA-N 312.413 3.087 30 40 DGEB Cc1nnc(S)n1/N=C/c1ccc2[nH]c3ccccc3c2c1 408864385 ZOPVNOPNNUOFDC-RQZCQDPDSA-N 307.382 3.392 30 40 DGEB CSc1ccc(O[C@@H](C)C(=O)[C@@H](C#N)c2ccccn2)cc1 96420358 VHIOBPDQTUSHRJ-WFASDCNBSA-N 312.394 3.447 30 40 DGEB Cc1ccc([C@@H]2[C@@H]3CCCC=C3[C@@H](C#N)[C@@H](N)C2(C#N)C#N)s1 17611264 TULYKGHQHPYCEF-TXCZRRACSA-N 322.437 3.381 30 40 DGEB C=CCn1c(N)c(C(=O)O[C@H](C)CC)c2nc3ccccc3nc21 542279 YVQOVDQHEODGTH-LLVKDONJSA-N 324.384 3.308 30 40 DGEB COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(OC)c1 20229009 VZIXHYIETVRKMI-CXUHLZMHSA-N 302.286 3.068 30 40 DGEB N#Cc1ccc(CN2C(=O)NC3(CCCCCCC3)C2=O)cc1 3463311 ZMZVDXNTTCOWHS-UHFFFAOYSA-N 311.385 3.093 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1C[C@@H]2CCC[C@H]2C1 84008262 XRBWGLATPITOMH-KBPBESRZSA-N 309.369 3.123 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/[C@H]2C[C@H]3C=C[C@H]2C3)c([N+](=O)[O-])c1 101467564 ZNYAXRHRRCXKLM-HCSKXTGYSA-N 302.290 3.113 30 40 DGEB C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N1CCc2ccccc2C1 25410377 BIVUSGNIUAJNQH-HNNXBMFYSA-N 319.408 3.138 30 40 DGEB CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)[C@H](C=O)c1ccccc1 114367558 PUVFTZPTKHFDCC-MSOLQXFVSA-N 323.392 3.449 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1nc2ccccc2s1 100816058 BBOCSBOXDTVHMT-LUAWRHEFSA-N 322.345 3.394 30 40 DGEB COc1cc(C(C)=O)ccc1OCCOc1ccc(C#N)cc1 12879906 XITGKDDEUCOYFS-UHFFFAOYSA-N 311.337 3.227 30 40 DGEB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1cccc(C#N)c1 13001571 HESKFTNGHQKQHP-UHFFFAOYSA-N 320.801 3.178 30 40 DGEB N#Cc1ccc(N[C@@H]2CCCc3cn(CC(F)(F)F)nc32)nc1 96002489 PTIAYJJIVUMGSJ-GFCCVEGCSA-N 321.306 3.202 30 40 DGEB CC(=O)N(C)c1nc(/C=C2/Cc3cc(C)ccc3C2=O)cs1 96313713 UKMJRYJIICOEMA-JYRVWZFOSA-N 312.394 3.257 30 40 DGEB C#CCN(CC#C)C(=O)Nc1ccc(-c2nc(C)cs2)cc1 97164699 QMCPTRLRHDIDDD-UHFFFAOYSA-N 309.394 3.219 30 40 DGEB Cc1ccc(CN2CCOCC2)cc1NCc1cccc(C#N)c1 95429239 CJHQPCCMRBLSDJ-UHFFFAOYSA-N 321.424 3.311 30 40 DGEB COc1ccc(/C=N/OCc2ccccc2C#N)cc1[N+](=O)[O-] 408590732 HRDKGWJNKMPWBP-VCHYOVAHSA-N 311.297 3.026 30 40 DGEB O=C(OCCC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F 1083806953 FESVNURWCAOGSO-UHFFFAOYSA-N 310.087 3.315 30 40 DGEB Cc1ccn2cc(C(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)nc2c1 84248048 MBNLLTLIBBCQSW-GFCCVEGCSA-N 315.336 3.009 30 40 DGEB C=CCc1ccccc1OC[C@H](O)CN1C[C@@H](C)C[C@H](C)C1 12170082 SGJBLJQBDGOGHY-XYJFISCASA-N 303.446 3.133 30 40 DGEB O=C(C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1 13233783 JVCVEIGCNOCUKJ-UHFFFAOYSA-O 314.368 3.400 30 40 DGEB N#Cc1cccc(C(=O)NCC[C@H](O)c2cccc(Cl)c2)c1 225607711 CSQLHNFINFKTQZ-INIZCTEOSA-N 314.772 3.065 30 40 DGEB CCOC(=O)CSc1nc2ccc(OCC)cc2cc1C#N 422067 KCQDFRCCHWDDJU-UHFFFAOYSA-N 316.382 3.160 30 40 DGEB O=C1C[C@@H]2c3ccccc3CCN2C(=O)/C1=C/Nc1ccccc1 100920647 VJFPHDGDWZEJTG-VJSYINPZSA-N 318.376 3.081 30 40 DGEB C=CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 8074652 BZHVTQCIUZEFDZ-UHFFFAOYSA-N 303.365 3.455 30 40 DGEB CC1(C)CC(Nc2ccc(C#N)cc2[N+](=O)[O-])CC(C)(C)N1 12557851 FBHLYEINWUFAEA-UHFFFAOYSA-N 302.378 3.188 30 40 DGEB COc1cccc(Cn2cc(-c3ccccc3)cc(C#N)c2=O)c1 1391917 PVBUQRRFIRFCOI-UHFFFAOYSA-N 316.360 3.444 30 40 DGEB COc1ccc([C@H]2CCCN2C[C@@H](C#N)CCC#N)c(OC)c1 106745240 SGPLYMROVHBXTR-RHSMWYFYSA-N 313.401 3.284 30 40 DGEB C=CCNC(=S)N/N=C\c1ccc(-c2ccc(F)cc2)o1 12843938 UKYTYHMSOXHRFN-ZDLGFXPLSA-N 303.362 3.070 30 40 DGEB COC(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1Cl 13012358 DNSBSQQRGCXCMQ-UHFFFAOYSA-N 314.728 3.251 30 40 DGEB C[C@@H]1CCO[C@@H]1C(=O)N[C@@H](C#N)c1cc(Cl)cc(Cl)c1 96481565 HMLKMQMADSYQRP-JCOFBHIZSA-N 313.184 3.099 30 40 DGEB C#CCOc1c(Br)cc(C(C)(C)C)cc1C(=O)O 225283936 XCSNWBACBVQIMA-UHFFFAOYSA-N 311.175 3.457 30 40 DGEB C=CCOCc1cncc2c1CCN(Cc1cccc(C#N)c1)C2 253374412 MGJXEUKNNIJDMB-UHFFFAOYSA-N 319.408 3.214 30 40 DGEB C=CC[C@H](CC)NC(=O)Nc1cccc(N(C)C(=O)NCC)c1 390835622 SRHGUVUNIONRCH-ZDUSSCGKSA-N 318.421 3.329 30 40 DGEB CC(C)c1nc(C(=O)/C=C/c2cccn(C(F)F)c2=O)co1 585136119 RCNAJOHKMKPPFW-AATRIKPKSA-N 308.284 3.251 30 40 DGEB N#Cc1cccc(OCc2ccoc2C(=O)NC2CCCC2)c1 69369637 JSSAYKSDPRNCHQ-UHFFFAOYSA-N 310.353 3.403 30 40 DGEB Cc1nnc(SCc2nc(C3CCCC3)no2)c(C#N)c1C 97080556 VYKODRWKUSZTAF-UHFFFAOYSA-N 315.402 3.298 30 40 DGEB CC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCCC[C@@H]2CO)cc1 78993287 RGWPFMDRGRCRCH-CJNGLKHVSA-N 315.417 3.160 30 40 DGEB CCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O 59684305 DABQDIXIAXPQFG-UHFFFAOYSA-N 321.483 3.254 30 40 DGEB COc1cc(C(=O)Nc2cccc(C#N)c2)ccc1OC(F)F 3325857 ZBXCUMQMSMGXBO-UHFFFAOYSA-N 318.279 3.421 30 40 DGEB CCCC[C@H](CC)CN1CC(=O)C(c2nc(C)cs2)=C1N 13685475 WDGQWOLIFWOUKI-LBPRGKRZSA-N 307.463 3.180 30 40 DGEB COc1cc(C(=O)N(C)[C@@H](C)CC#N)ccc1OC1CCCC1 69352045 IROXUNLCFRRMGK-ZDUSSCGKSA-N 316.401 3.391 30 40 DGEB C=CCOC(=O)c1sc(N/N=C/c2ccccc2F)nc1C 8300316 UNAARSBFDCAFLW-RQZCQDPDSA-N 319.361 3.379 30 40 DGEB O=C1/C(=C\NNc2cccc(C(F)(F)F)c2)Cn2cccc21 72414128 SMOLMVYKZIGZNY-NTMALXAHSA-N 307.275 3.204 30 40 DGEB N#CCN(Cc1ccccc1)C(=O)c1ccc2ccccc2n1 58210140 IYKVLPLDNMXIGZ-UHFFFAOYSA-N 301.349 3.401 30 40 DGEB CCOC(=O)c1cc[n+]([C@@H](C)C(=O)c2cccc(Cl)c2)cc1 11566415 ROTMAULREYCWAO-LBPRGKRZSA-N 318.780 3.248 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc2c1OCCO2 7718066 QHJYTICXCHYYEW-FARCUNLSSA-N 312.321 3.068 30 40 DGEB biogenic C#CCNC(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 10468002 GRHZRMGUCKSQST-OAHLLOKOSA-N 323.421 3.294 30 40 DGEB COc1ccc([C@@H]2C=C(c3cccs3)NC(=O)[C@H]2C#N)cc1 1506304 VMRNHRZFIMVQOH-KBPBESRZSA-N 310.378 3.151 30 40 DGEB CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(C#N)c1 3427305 BWFRMDDSTODIAH-UHFFFAOYSA-N 314.410 3.158 30 40 DGEB C/N=C1\O[C@@](O)(COc2ccc(Cl)cc2C)c2ccccc21 5540966 ISPILUQKOSGUGK-DOMQTXCISA-N 317.772 3.279 30 40 DGEB CN/C(=N\c1ccc(C(=O)OC)s1)c1ccc(Cl)cc1 6361256 VAANJUNUJACKBW-UHFFFAOYSA-N 308.790 3.486 30 40 DGEB CN(C)CCCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N 8654548 KUIZITHRYLOFOI-RMKNXTFCSA-N 314.364 3.219 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 12417774 MFSKJKHJBRHGHT-XBXARRHUSA-N 310.305 3.098 30 40 DGEB C[C@H](c1ccc(F)cc1)S(=O)(=O)Cc1ccc(C#N)cc1 46152173 AJBUWOIUWHSUDB-GFCCVEGCSA-N 303.358 3.373 30 40 DGEB CCSCc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1 58390912 PZZFEQZFLOFTHZ-OAHLLOKOSA-N 306.456 3.069 30 40 DGEB N#Cc1cccc(OCCCn2ccnc2-c2ccccn2)c1 95966877 LBBGRMMGPQLQDO-UHFFFAOYSA-N 304.353 3.286 30 40 DGEB COc1ccc(CN[C@@H](C)c2cccc(C#N)c2)cc1NC(C)=O 97034493 CZARBLSDJLINGH-ZDUSSCGKSA-N 323.396 3.376 30 40 DGEB COC(C)(C)CCOc1c(N)cc(C#N)n1Cc1ccccc1 225878165 QORYSCVBPBKHAM-UHFFFAOYSA-N 313.401 3.184 30 40 DGEB CN(C)CC/C(=N\Nc1ccccc1)c1cccc([N+](=O)[O-])c1 255188065 IMXXVUKCOGGRIU-HTXNQAPBSA-N 312.373 3.363 30 40 DGEB C#CCOc1ccc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1 408928716 DVVGJYBJCYGDID-DQDQKTFQSA-N 314.410 3.011 30 40 DGEB Cc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C 1772715157 MGNKQVFTRNWSFD-UHFFFAOYSA-N 300.211 3.225 30 40 DGEB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@@H]2C=O)cc1 6477652 QGTOFYYWOQLNAR-DLOVCJGASA-N 305.424 3.186 30 40 DGEB CCCCCCCCCNC(=O)c1ccc2c(c1)OCC(=O)N2 102935123 UHRNOBIMMQHRHU-UHFFFAOYSA-N 318.417 3.498 30 40 DGEB C#CCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 23717545 BBVUFAAPESADLL-FQEVSTJZSA-N 307.393 3.285 30 40 DGEB Cc1cc(CNC2CCN(c3ccc(C#N)cn3)CC2)ccc1F 105429487 COHKIFBWBNJNMQ-UHFFFAOYSA-N 324.403 3.159 30 40 DGEB Cc1nn(C)cc1C(=O)/C=C/c1csc(-c2ccccn2)n1 54806796 SZUZHMRYIDMSLX-VOTSOKGWSA-N 310.382 3.143 30 40 DGEB CCc1ccc(S(=O)(=O)N(C)C2(C#N)CCCCC2)s1 57657383 SERSXLQVPQPZHQ-UHFFFAOYSA-N 312.460 3.157 30 40 DGEB CCCOc1ccc(/C=N/Nc2cc(Cl)nc(C)n2)c(O)c1 4015880 CNHKNWBNMPNPGU-RQZCQDPDSA-N 320.780 3.379 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@H]1C[C@H]1c1cccc(F)c1 69492923 VLWAZMWPVPSBJM-ROUUACIJSA-N 323.371 3.267 30 40 DGEB N#Cc1cccc(OCc2ccoc2C(=O)Nc2ccncc2)c1 69433165 HNCLZRQYRNWLPM-UHFFFAOYSA-N 319.320 3.378 30 40 DGEB C[C@@H](C#N)Sc1nnc(-c2ccncc2)n1Cc1ccccc1 6531535 ZMJOUSJWYWCICG-ZDUSSCGKSA-N 321.409 3.393 30 40 DGEB Cc1cc(OC(=O)C2CC2)cc2c1C(=O)/C(=C/c1ccncc1)O2 6672920 LFGGFFOIRJOCPZ-SXGWCWSVSA-N 321.332 3.322 30 40 DGEB Cc1cccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)c1 408992791 CAAWWXFEXMNDKH-LSHDLFTRSA-N 315.380 3.472 30 40 DGEB Cc1nc(S[C@@H]2CCN(c3sccc3C#N)C2=O)oc1C 83091816 DMYABLFIUBENAC-LLVKDONJSA-N 319.411 3.122 30 40 DGEB CC(=O)Oc1ccc2oc(=O)c(-c3ccc(C#N)cc3)cc2c1 255188477 KCMCJUGLMSYALL-UHFFFAOYSA-N 305.289 3.257 30 40 DGEB O=C1C[C@H](c2cccs2)CC2=N[C@@H]3CCCC[C@H]3NC=C12 250081234 IWJDCNMNLSHXAS-MRVWCRGKSA-N 300.427 3.434 30 40 DGEB C[C@H](Nc1cccc(F)c1C#N)c1ccc(S(C)(=O)=O)cc1 52720425 XZWSXBFEDISCIT-NSHDSACASA-N 318.373 3.274 30 40 DGEB C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2 5070900 DFPRJFHWJZDJFP-RGVLZGJSSA-N 308.341 3.170 30 40 DGEB N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NCc1ccncc1 40373747 OMTYPAJSHCTXMK-UHFFFAOYSA-N 321.296 3.129 30 40 DGEB CCCCCCCCCCNC(=O)CS[C@@H](C)C(=O)O 100978089 ADYWYZHUPXOFEW-ZDUSSCGKSA-N 303.468 3.450 30 40 DGEB CCN/C(S)=C(/C(=O)c1ccc(CC)cc1)[n+]1ccccc1 25197091 SGJJIDTXWJBUAK-UHFFFAOYSA-O 313.446 3.085 30 40 DGEB COc1ccc(/C(C)=N/Nc2cccc([N+](=O)[O-])c2)cc1OC 4921371 RMBVNSGFQVUQHJ-GZTJUZNOSA-N 315.329 3.448 30 40 DGEB CCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O 28539092 PNOPPKWUFKUHSX-HNNXBMFYSA-N 315.454 3.249 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)c2cccnc2C(F)(F)F)c1 188396591 QKELGTUBWQBYAY-UHFFFAOYSA-N 323.249 3.041 30 40 DGEB Cc1n[nH]c(-c2cccc(CNc3ccc(F)cc3C#N)c2)n1 89642143 CRULCVVCSQBUNE-UHFFFAOYSA-N 307.332 3.403 30 40 DGEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccccc1 224666183 IVWPSOBPAHVEPQ-UHFFFAOYSA-N 303.383 3.077 30 40 DGEB C=CCNC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1 22571985 NGTZACGLKMGMAE-UHFFFAOYSA-N 320.396 3.196 30 40 DGEB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC#N)CC2 26474977 MGTCVXFINPVCAT-QGZVFWFLSA-N 314.410 3.236 30 40 DGEB COc1ccc(/C=N/Nc2ccc(F)cc2F)c(OC)c1OC 5162202 AJMVNEAUQGSDMZ-DJKKODMXSA-N 322.311 3.437 30 40 DGEB COc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1C 5540910 DIBBGTWBCVCVAE-YBFXNURJSA-N 319.368 3.302 30 40 DGEB O=C(O)c1cc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)ccc1Cl 408961088 ABRXRLLAWZZXGV-APSNUPSMSA-N 320.688 3.403 30 40 DGEB CN(C(=O)CON=C1c2ccccc2-c2ccccc21)C1CC1 67953392 QAWCFMJAKHLFOZ-UHFFFAOYSA-N 306.365 3.057 30 40 DGEB N#Cc1cc(NC[C@]2(O)CCSC2)nc2ccc(Cl)cc12 92664822 KUGDMWRIGWXEKB-OAHLLOKOSA-N 319.817 3.040 30 40 DGEB CC[C@@H](CC#N)NC(=O)Nc1cccc(OC(F)(F)F)c1 95942598 AZFUZBQFZPGTHY-VIFPVBQESA-N 301.268 3.399 30 40 DGEB N#C[C@@H](C(=O)NCc1ccco1)c1nc(-c2ccccc2)cs1 89851275 BKKLDJZNPGEFSI-AWEZNQCLSA-N 323.377 3.327 30 40 DGEB CC(C)N(CC#CCNC(=O)c1ccc2cc[nH]c2c1)C(C)C 75164507 ZGCJIRYQPZWRCO-UHFFFAOYSA-N 311.429 3.020 30 40 DGEB C=CCNC(=S)Nc1cccc(OC(=O)NC(C)(C)C)c1 5498839 QHACKFUCGKTLHL-UHFFFAOYSA-N 307.419 3.046 30 40 DGEB C=CCn1c([C@@H](C)NC(=O)c2cccc(Cl)c2)n[nH]c1=S 5954529 NEVKZHZTWQAPHT-SECBINFHSA-N 322.821 3.271 30 40 DGEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCCc2ccccc21 15349942 PIITWGDCPIMUHM-CQSZACIVSA-N 305.381 3.338 30 40 DGEB CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1 19536861 BNFZVEKTXGCTQQ-UHFFFAOYSA-N 314.341 3.008 30 40 DGEB C=CCCN1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2 1775975359 AMZOQUGURWDJOB-STQMWFEESA-N 310.239 3.390 30 40 DGEB Cc1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1F 105590292 DCUVHMYBKMVRQS-UHFFFAOYSA-N 304.346 3.001 30 40 DGEB COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O 541580 JWURDWOOCYCIPB-MFOYZWKCSA-N 324.332 3.163 30 40 DGEB biogenic Cc1c(CON=C2CCC3(CC2)OCCO3)cccc1[N+](=O)[O-] 54232673 AEQHFBZMYDKEIN-UHFFFAOYSA-N 320.345 3.093 30 40 DGEB CCCOc1cc(Br)c(/C=N\O)cc1OCC 105827421 QHZJEFGGSUVSLI-ZSOIEALJSA-N 302.168 3.445 30 40 DGEB COc1cc2c(cc1OC)C(CCCC#N)=[N+](C)C(C)(C)C2 1820700 DTVJLUUQSZVJKD-UHFFFAOYSA-N 301.410 3.164 30 40 DGEB biogenic C=CCn1c(-c2ccc(Cl)cc2)cnc1S[C@@H](C)C(N)=O 13135977 CXKYLFJHSQRVJV-JTQLQIEISA-N 321.833 3.355 30 40 DGEB CN(C)CCCCC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1 71921776 XYLILKPJYXAWGY-QGZVFWFLSA-N 315.461 3.397 30 40 DGEB CC[C@@H](Cc1cccc(Br)c1)C(=O)NC[C@@H](C)C#N 71910152 VYSJJIYUPZYPBJ-AAEUAGOBSA-N 323.234 3.294 30 40 DGEB CCC[C@H](C)S(=O)(=O)/N=C(\O)C[C@@H](C)c1c(C)noc1C 95436851 AFYNBDABEAJNGK-ZJUUUORDSA-N 316.423 3.260 30 40 DGEB CC(C)Oc1ccc(NC(=O)[C@@H](C)C2CCOCC2)cc1C#N 95439995 YECZDWKFLCDRQD-ZDUSSCGKSA-N 316.401 3.347 30 40 DGEB N#C[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 225661441 HUQBTTGQIROQLR-BZUAXINKSA-N 317.797 3.419 30 40 DGEB Cc1nc2ccccc2c(=O)n1/N=C\c1ccccc1OC(C)C 198491012 ZZVNARBCZUEXNV-NDENLUEZSA-N 321.380 3.374 30 40 DGEB CSc1nnc(-c2ccccc2)c(=O)n1N=C1CCCCC1 145183834 VRECTDNHVWNXOR-UHFFFAOYSA-N 314.414 3.195 30 40 DGEB CCN(Cc1ccccc1)c1nn(-c2ccccc2)nc1C#N 256046504 GGPDZKNMNFDEKQ-UHFFFAOYSA-N 303.369 3.165 30 40 DGEB N#Cc1cnccc1Oc1ccccc1I 399381213 NXFMJPNOHVZOFD-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB Cc1cccc(OCc2nc(C#N)c(NCc3cccnc3)o2)c1 200295 GRWHNADLCLQREF-UHFFFAOYSA-N 320.352 3.441 30 40 DGEB C=CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC 17304439 DVSBOPLQPBBDEJ-UHFFFAOYSA-N 323.352 3.389 30 40 DGEB Cc1cc[n+](CC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1 4714715 PJVZWHIAVHKPOD-UHFFFAOYSA-N 300.422 3.042 30 40 DGEB Sc1nncn1/N=C/c1ccc(Cc2ccccc2)s1 2789815 YFWXNSBUEXYXLT-CXUHLZMHSA-N 300.412 3.101 30 40 DGEB N#Cc1nc(Cc2cccc3ccccc23)oc1NCCC(=O)O 35671659 JAOWSEYBNBMBLP-UHFFFAOYSA-N 321.336 3.177 30 40 DGEB C[C@@H](NCCC(=O)Nc1ccc(C#N)cc1)c1ccccc1F 12824396 SPZIUHCMULMVKE-CYBMUJFWSA-N 311.360 3.377 30 40 DGEB C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccccc1C#N 5347679 BVERQMBSVYVJQZ-CYBMUJFWSA-N 306.365 3.453 30 40 DGEB COc1ccc(/C=N/c2cccc(-c3nnc(N)s3)c2)cc1 408718564 ZFEIUVXZSHNJGU-VCHYOVAHSA-N 310.382 3.547 30 40 DGEB CN(CC(=O)Nc1cccc(C#N)c1)Cc1ccccc1Cl 6559024 TZOKUVQOUNVPBH-UHFFFAOYSA-N 313.788 3.282 30 40 DGEB Cc1cccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)c1C 256049253 ZBGIREJACPJNGW-UHFFFAOYSA-N 317.396 3.392 30 40 DGEB C=C(CC/C=C(\C)CO)[C@@H]1CC=C(CO)[C@H](OC(=O)C(C)C)C1 2332241404 FQJGXTPECJIWBM-JMCXHLQVSA-N 322.445 3.158 30 40 DGEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N1C(=O)NC2(CCCCC2)C1=O 101933914 KUXNQWYAKIUOIO-ZBGMRHGXSA-N 315.417 3.219 30 40 DGEB N#CC1(C(=O)N2CCC(OCc3ccccc3)CC2)CCCC1 42004403 WXYNGMIBOILZML-UHFFFAOYSA-N 312.413 3.278 30 40 DGEB N#Cc1ccccc1Oc1ccc(NC(=O)N2CCOCC2)cc1 56503031 IJYJUPYHDXFRHZ-UHFFFAOYSA-N 323.352 3.215 30 40 DGEB N#CCc1ccc(N[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1 10172782 FBMYLQJEUFIQCV-GOSISDBHSA-N 323.371 3.324 30 40 DGEB Cc1ccc[n+](/C=C/C(=O)c2ccc(Br)cc2)c1 5218556 BQODLDNWGMIWKT-CSKARUKUSA-N 303.179 3.399 30 40 DGEB C=CCN1C(=O)N/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O 9357143 RKANYQJXEIQJBR-UVTDQMKNSA-N 312.300 3.164 30 40 DGEB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OC)c(C#N)c1 225802363 IPVSDXQZQSXKCM-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB Cc1cc(NC(=O)[C@@H](C)SC/C(O)=N/c2ccccc2)no1 5558189 SUKWAVHCTZFPDU-LLVKDONJSA-N 319.386 3.331 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nc2ccc(Cl)cc2c1=O 3369991 XVXKSAWSTMNHRD-VIFPVBQESA-N 305.790 3.240 30 40 DGEB C#CCOc1ccc(C(=S)N2CCCC2)cc1Br 107597060 JNQYFGZLTBTGIT-UHFFFAOYSA-N 324.243 3.232 30 40 DGEB C=C(C)CSc1nc2ccccc2c(=O)n1-c1cccnc1 6107578 GIZCGXDAYCGGGA-UHFFFAOYSA-N 309.394 3.449 30 40 DGEB C=CCn1c(N)nnc1SCc1ccc(C(F)(F)F)cc1 65521526 VQMZHJOTQLQQJY-UHFFFAOYSA-N 314.336 3.357 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(OC)c(C)c2)C(=O)N1CC 408850269 JUEOQGUPTSXBFY-IAENUNMASA-N 304.415 3.316 30 40 DGEB Cc1ccc([C@H](C#N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 66087649 XVXYGDCQEOBMKX-INIZCTEOSA-N 302.293 3.302 30 40 DGEB FC(F)(F)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1 5671064 GONHABSKSWQCNJ-IFRROFPPSA-N 306.247 3.439 30 40 DGEB COc1cccc(/N=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)c1 408742005 UFSDOKFWCKOGBK-DAQNXSASSA-N 307.353 3.436 30 40 DGEB C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 71795761 IFZPFFNIEIXNFA-BLLLJJGKSA-N 319.364 3.405 30 40 DGEB C[C@H](C#N)CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C 96430988 ORNWZCURHNEPBJ-SECBINFHSA-N 309.291 3.087 30 40 DGEB N#CCS(=O)(=O)N[C@H](c1cccc(Cl)c1)C1CCCC1 95439830 UIYXZDKFBNEMDI-AWEZNQCLSA-N 312.822 3.014 30 40 DGEB CCCS(=O)(=O)/N=C(\O)c1sc(C2CCCC2)nc1C 96442346 JMZJRXMWYLGMTM-UHFFFAOYSA-N 316.448 3.154 30 40 DGEB O=C1/C(=C\c2ccc(F)c(F)c2)CS(=O)(=O)c2ccccc21 96400366 KGTYAEXVFVXXHG-XFFZJAGNSA-N 320.316 3.018 30 40 DGEB Cc1cccc(C)c1NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1 3238223 SYVGHNXMBITXFF-OVCLIPMQSA-N 318.358 3.125 30 40 DGEB CCN(CC)c1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1 75992 KKMVHURNNSEUOF-FYJGNVAPSA-N 322.412 3.065 30 40 DGEB CC(C)(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 5031671 UZVXRIAPCQUKNH-VIFPVBQESA-N 303.749 3.232 30 40 DGEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1O 13881000 ISMVVQVSCPGIGX-LCYFTJDESA-N 319.382 3.186 30 40 DGEB COc1ccccc1N[C@H](C)C(=O)Nc1sccc1C#N 8141509 UUSDQNGVQBTYFD-SNVBAGLBSA-N 301.371 3.067 30 40 DGEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Cc2c(O)cccc21 96931914 KMMSCCKXEWWRRV-NTCAYCPXSA-N 321.376 3.051 30 40 DGEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccc2c(c1)OCO2 408982780 ZBNZLIJBUQGYBU-UHFFFAOYSA-N 315.332 3.598 30 40 DGEB Cc1c(/N=C/c2cccc([N+](=O)[O-])c2O)cccc1C(=O)O 409087759 JTZALIUVFNEERW-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB Cc1ccc(Cc2nn(Cc3ccccc3F)c(N)c2C#N)cc1 225841074 MTTLVPVYNCCVCN-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB Cc1cc([N+](=O)[O-])ccc1/N=C\c1cc([N+](=O)[O-])ccc1O 95938431 WIHPUNKFOMBDGC-NVNXTCNLSA-N 301.258 3.268 30 40 DGEB C=CCc1cccc(/C=N/c2ccc3c(c2)nc(CO)n3C)c1O 198856 NRQIQKRTVNEVMF-RGVLZGJSSA-N 321.380 3.250 30 40 DGEB COc1ccc(/C=C/C(C)=N\NC(=S)NCC(C)C)cc1 6023243 INOZONYZTGDEDZ-GPMZJDOWSA-N 305.447 3.204 30 40 DGEB CCc1nnc(S)n1/N=C/c1ccc(OCC(C)C)cc1 5486186 KSCNEBQAWBWTHF-CXUHLZMHSA-N 304.419 3.046 30 40 DGEB C=CCNc1nc(C(=O)OCc2nc3ccccc3o2)cs1 21398331 SNGURCDRQVBSRX-UHFFFAOYSA-N 315.354 3.239 30 40 DGEB C=C(C)Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21 200667 FBODUQLDNLRSTR-UHFFFAOYSA-N 319.408 3.471 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N[C@H](C)c1ccccc1Cl 105637364 PNOBYZCQKNZJRV-IIYDPXPESA-N 321.852 3.434 30 40 DGEB CCC(=O)c1ccccc1OCC(=O)Nc1cccc(C#N)c1 6084164 VBHQLFJDKYWPLH-UHFFFAOYSA-N 308.337 3.168 30 40 DGEB C[C@@H]1C(=O)N(Cc2cccc(C#N)c2)C(=O)N1c1ccc(F)cc1 14196429 SMWXKGDXSDTVQB-GFCCVEGCSA-N 323.327 3.055 30 40 DGEB C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)n[nH]c1=S 4739092 FQHYWDRSYOZKDD-UHFFFAOYSA-N 322.821 3.270 30 40 DGEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NC2CCCC2)n1 5642705 DORQMKKAWIYRMV-GFCCVEGCSA-N 303.431 3.110 30 40 DGEB Cc1ccccc1[C@H](C#N)NC(=O)COc1ccc(F)cc1F 66406108 FABYOODSZLFVLZ-HNNXBMFYSA-N 316.307 3.033 30 40 DGEB CCOc1ccc(-c2nnc(S)n2/N=C/c2ccco2)cc1 5906665 IGSVNCJWOBCIHL-MHWRWJLKSA-N 314.370 3.108 30 40 DGEB CN(C)[C@@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1 83847792 XVMGJVMFVGRKSF-KRWDZBQOSA-N 310.357 3.181 30 40 DGEB O=C(/C=C/c1cc(O)ccc1[N+](=O)[O-])c1ccc(F)c(F)c1 79046601 ONXGDGCUZJXBPM-QHHAFSJGSA-N 305.236 3.475 30 40 DGEB CC[C@H](NC(=O)NCC#Cc1ccccc1)c1c(C)noc1C 95441249 BSABFYDYNSOQSN-INIZCTEOSA-N 311.385 3.093 30 40 DGEB COc1cc(C#N)ccc1CN[C@@H](C)c1cccc([N+](=O)[O-])c1 180426178 FTGGSJYOZOWUBB-LBPRGKRZSA-N 311.341 3.326 30 40 DGEB CC[C@@H](C)Oc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 225812979 UFONKEPHGUHDPS-XIKOKIGWSA-N 316.401 3.489 30 40 DGEB CC(C)CO/C(O)=N/c1nnc(-c2cccc([N+](=O)[O-])c2)s1 1315732 FJWQPPLEFRAIEV-UHFFFAOYSA-N 322.346 3.331 30 40 DGEB O=S1(=O)CC[C@@H](N(N=C2CCCCC2)c2ccccc2)C1 5330065 CUTBNHDDRVIOLM-MRXNPFEDSA-N 306.431 3.000 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc3ccccc23)cc1 5617744 CMKXASNGUWWZET-CPNJWEJPSA-N 324.405 3.461 30 40 DGEB N#Cc1ccc(Sc2ccccc2C(=O)O)c([N+](=O)[O-])c1 16449394 UPCONIFDSDFUDW-UHFFFAOYSA-N 300.295 3.316 30 40 DGEB C#CCOc1ccccc1/C=C1/N=C(c2cccs2)OC1=O 4997993 YTHSQFOXXXKQHE-ACCUITESSA-N 309.346 3.105 30 40 DGEB Cc1ccc(S(=O)(=O)N(CCC#N)c2ccc(F)cc2)cc1 3269825 HFEHERCCVSAWRS-UHFFFAOYSA-N 318.373 3.243 30 40 DGEB C=CCNC(=O)[C@H](C)Sc1nc(C2CC2)nc2ccccc12 10948895 XBLZHPJVFWDBKA-NSHDSACASA-N 313.426 3.290 30 40 DGEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OC 409090631 MPFFUPLFZLXXJR-ZROIWOOFSA-N 301.342 3.139 30 40 DGEB C=CCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccs1 4802286 DENNSFYXNIEZBU-GPILYODUSA-N 312.485 3.302 30 40 DGEB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccc(C#N)cc2)c1C 7545499 ZKCUQTWXIYDSGP-ZDUSSCGKSA-N 310.353 3.356 30 40 DGEB C=CCN1CCC(NC(=O)N(Cc2cccs2)C2CC2)CC1 69619620 FIMNOYYPJNVJNT-UHFFFAOYSA-N 319.474 3.073 30 40 DGEB COC[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1 72310989 JSDLNJAHOWTWFY-ZDUSSCGKSA-N 301.302 3.168 30 40 DGEB CN(C(=O)CSc1ccc(C#N)c(C(F)(F)F)c1)C1CC1 95997462 DVRIVAFGYGWMQG-UHFFFAOYSA-N 314.332 3.290 30 40 DGEB Cc1cc(NC(=O)[C@H](C)SCc2cc(C#N)ccc2F)no1 9954637 IVIKFJBAUIWUCA-JTQLQIEISA-N 319.361 3.254 30 40 DGEB N#CC1(C(=O)Nc2ccc(Nc3ncccn3)cc2)CCCC1 278156779 OUGVQTFTKFJSRV-UHFFFAOYSA-N 307.357 3.243 30 40 DGEB COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)c(OC)c1 5163303 IAQBGAXTGUDULS-WOJGMQOQSA-N 314.341 3.238 30 40 DGEB CCN1/C(=N/c2ccc(Cl)cc2)SC/C1=C\C(=O)OC 100841010 UJMDXQPHEXNXDI-HFVHOCQTSA-N 310.806 3.453 30 40 DGEB N#Cc1ccccc1NC(=O)Cn1nc(C(F)F)cc1C1CC1 2805280 BXYDRVGNKKMZEZ-UHFFFAOYSA-N 316.311 3.208 30 40 DGEB CC1(C)Cc2ccccc2/C(=N\Nc2ccc([N+](=O)[O-])cc2)N1 4860421 HEJLKOQAQRXIKE-UHFFFAOYSA-N 310.357 3.293 30 40 DGEB CN(Cc1ccccc1C#N)S(=O)(=O)c1cccc(Cl)c1 15552451 FVCWPDVJZGBXMP-UHFFFAOYSA-N 320.801 3.032 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)c1ccc(Cl)cc1F 84609983 PPCUIKFPULDSEA-UHFFFAOYSA-N 317.751 3.430 30 40 DGEB C#Cc1cc(F)c(NC(=O)[C@@H](C)Oc2cccc(F)c2)c(F)c1 89518760 FNIGYBXCPMNVFN-SNVBAGLBSA-N 319.282 3.491 30 40 DGEB Cc1ccc2nc(N/C(N)=N/Cc3ccccc3)nc(C)c2c1 27155070 HICLXTRLWMCZGW-UHFFFAOYSA-N 305.385 3.173 30 40 DGEB C=C(COc1c(C)cc(Br)cc1Cl)C(=O)O 69907004 LCJNMINRHORHHM-UHFFFAOYSA-N 305.555 3.431 30 40 DGEB C[C@]12C=CC(=O)C=C1[C@H](CO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 36471195 DAXJNUBSBFUTRP-JKNDIDBPSA-N 314.425 3.082 30 40 DGEB in-vitro N#C[C@@H]1[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 218531795 HXKLOWPCSSYPHX-PMPSAXMXSA-N 317.797 3.419 30 40 DGEB COc1ccccc1OCC#CCNC(=O)Nc1ccccc1C 90610421 RLVDGEYZBZHBIR-UHFFFAOYSA-N 324.380 3.208 30 40 DGEB CC(=O)c1ccc(O[C@H](C)C(=O)OCc2cccc(C#N)c2)cc1 12789216 MHMWIDGZCKDZKP-CQSZACIVSA-N 323.348 3.272 30 40 DGEB S=C(N/N=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2 6514345 BWRCFVJIJQGTIW-XDHOZWIPSA-N 313.470 3.453 30 40 DGEB CN(CC#N)C(=O)C1(c2ccc(Br)cc2)CCCC1 60294467 ATQYPCDPJKNWFB-UHFFFAOYSA-N 321.218 3.243 30 40 DGEB Cc1cccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)c1 2798419 RGNXKSGZWCXNRR-VXLYETTFSA-N 322.368 3.002 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3CCCC[C@H]23)cc1 4963242 DMMBEHSEYHPDKW-FPXYOBAVSA-N 306.431 3.230 30 40 DGEB COc1cc(NC2=CC(=O)CC(C)(C)C2)cc(OC)c1OC 6859028 ZVORVVHVVXSAFD-UHFFFAOYSA-N 305.374 3.397 30 40 DGEB Cc1cc(NC2CCC(O)CC2)n2c(nc3ccccc32)c1C#N 23043398 RBONKCYYVPYLAK-UHFFFAOYSA-N 320.396 3.383 30 40 DGEB N#Cc1ccccc1-c1ccc(COC(=O)[C@@H]2CCCO2)cc1 23453794 QRNXQKHZZRCOOO-SFHVURJKSA-N 307.349 3.447 30 40 DGEB C/N=C1\S/C(=C\c2cc(Br)cs2)C(=O)N1C 1096977 CBEKRPFORXIZIH-QYIQQVRVSA-N 317.233 3.043 30 40 DGEB N#C[C@H](Cc1cccc2[nH]ccc12)C(=O)Nc1ccc(O)cc1 61718072 CRZBOTXWCUYTRK-ZDUSSCGKSA-N 305.337 3.194 30 40 DGEB CC(C)Oc1cccc([C@@H](C)NC(=O)N2CCC(C#N)CC2)c1 58377631 OOVLIHWFZPRHNY-CQSZACIVSA-N 315.417 3.480 30 40 DGEB CC(=O)c1cc(C#N)c(SCc2c(C)noc2C)nc1C 12761536 CORKXDXBPCHHOO-UHFFFAOYSA-N 301.371 3.361 30 40 DGEB CCN(CC)C(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 9314893 DEJUWHVBCIUFPE-UHFFFAOYSA-N 321.380 3.293 30 40 DGEB Cn1cnc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc21 225891356 BCSPRBXECIGAML-UHFFFAOYSA-N 316.364 3.381 30 40 DGEB N#Cc1ccsc1C(=O)N1CCC[C@@H]1CC(=O)c1ccccc1 95409717 OSXZDACTNSDDJG-OAHLLOKOSA-N 324.405 3.497 30 40 DGEB N/C(S)=N/N=C/c1ccc(OCc2cccc(Cl)c2)cc1 6132482 SMOCZNJGVWDMBI-GIJQJNRQSA-N 319.817 3.497 30 40 DGEB CC(=O)Nc1ccccc1Nc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 5050591 KOVPEEQWEAAAFZ-UHFFFAOYSA-N 321.296 3.040 30 40 DGEB O=C(CO/N=C/c1ccc(Cl)cc1)Nc1ccc(F)cc1 2621955 FJDBMTRPWDWKGZ-GIJQJNRQSA-N 306.724 3.468 30 40 DGEB Cc1cnc([C@@H](C)NC(=O)N[C@@H](C)c2cccc(C#N)c2)s1 78337244 KVPIEOVSMBCLSW-NWDGAFQWSA-N 314.414 3.445 30 40 DGEB O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)Nc2ccccc21 4029292 MZIDKDPPIHIDQR-OFCRGPANSA-N 319.360 3.055 30 40 DGEB biogenic CCN(/N=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1 5072400 OPBVBRUMDWNZAN-CPNJWEJPSA-N 307.401 3.489 30 40 DGEB CC(=O)c1ccc(Cl)c(NC(=O)c2cc(C#N)cn2C)c1 89292105 BVVASSUPDJREQZ-UHFFFAOYSA-N 301.733 3.005 30 40 DGEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 30290796 UWNFQYPNYWNTHC-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB CC(C)Sc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 223688300 DVALHASDKNNUBN-UHFFFAOYSA-N 318.377 3.149 30 40 DGEB CCOc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 225784055 IWYMSKHEIBLPEK-UHFFFAOYSA-N 307.564 3.266 30 40 DGEB C=CCOCc1cncc2c1CCN(Cc1ccc(OC)cc1)C2 96059283 YOMSYBICOUBWGU-UHFFFAOYSA-N 324.424 3.351 30 40 DGEB C=CC[C@H](CC)NC(=O)NCc1ccc(C)nc1N1CCCC1 252509295 YJWZRVJUCBNXAQ-INIZCTEOSA-N 316.449 3.144 30 40 DGEB COc1cccc(CN(C)Cc2cc(C#N)ccc2F)c1OC 53906467 KGNBNVMQLFVOTL-UHFFFAOYSA-N 314.360 3.347 30 40 DGEB CC(C)C(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21 1403266 ZYWFUAFDKPPRMB-MNDPQUGUSA-N 308.337 3.268 30 40 DGEB Cc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 103777307 UTQMBQGZQXFPHX-UDWIEESQSA-N 321.380 3.249 30 40 DGEB Cc1ccc2cc(C(=O)Nc3cc(C)nn3CCC#N)[nH]c2c1 58225336 PGBGWACYYNLMTA-UHFFFAOYSA-N 307.357 3.147 30 40 DGEB N#Cc1cccc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c1 11374189 GFTFYBAZJPACHT-OAHLLOKOSA-N 319.364 3.088 30 40 DGEB CN(CCOc1ccccc1F)C(=O)/C=C/c1ccccc1C#N 8771963 FAAZTEZNDTZIDN-ZHACJKMWSA-N 324.355 3.248 30 40 DGEB COc1ccc2[nH]cc(/C=N/Nc3nc4ccccc4[nH]3)c2c1 5457426 GDVXSFNRUDRNDW-VXLYETTFSA-N 305.341 3.499 30 40 DGEB C=CCOc1ccc(C(=O)NOCc2ccccc2)cc1OC 8993936 VDDAAABXHFBPHZ-UHFFFAOYSA-N 313.353 3.122 30 40 DGEB CCOc1cc(F)ccc1NC(=O)CNc1ccc(C#N)cc1 69379064 BEWBGVWSQUOWSZ-UHFFFAOYSA-N 313.332 3.147 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)Cc2ccccc2OC(F)F)n1 71913731 HTIRFXPPAJASCN-NSHDSACASA-N 322.336 3.472 30 40 DGEB C=CCO[C@@H](C)C(=O)N[C@H]1CC=C(c2ccc(F)cc2)CC1 95994192 JHOXHHJXOLNYPQ-GUYCJALGSA-N 303.377 3.469 30 40 DGEB N#Cc1cccnc1NC1CCN(Cc2ccccc2F)CC1 52469324 NGJRXCAUXVMZKF-UHFFFAOYSA-N 310.376 3.169 30 40 DGEB C[C@H](C#N)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1 4789966 XXKMYVPEHUBGDR-CYBMUJFWSA-N 308.337 3.032 30 40 DGEB CC/N=c1/scc(-c2ccco2)n1/N=C/c1ccc(O)cc1 102513081 RNSWRCPMFKAFSC-XQQBCGPQSA-N 313.382 3.318 30 40 DGEB C[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1cccc(C#N)c1 7242349 XHFLUCCFGYVSDE-ZDUSSCGKSA-N 305.381 3.486 30 40 DGEB COc1cccc(NC(=O)COc2ccc(C#N)cc2Cl)c1 7855912 CSRQOKPWZKPKBI-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB CCn1ccc(=O)nc1SCc1ccccc1C(C)(C)C#N 95425889 BCVPUJIQROTKKJ-UHFFFAOYSA-N 313.426 3.357 30 40 DGEB CC/C(Cc1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1 98087722 DQAAEKVIAXFJEK-FBMGVBCBSA-N 316.426 3.282 30 40 DGEB CC[C@@H](CC#N)/N=C(/O)c1nc(C)sc1Br 331359833 WZVRXCMMRJDBPL-ZETCQYMHSA-N 302.197 3.211 30 40 DGEB CC(C)(C)[C@H]1CC(C(F)(F)F)(C(F)(F)F)O[S@](=O)O1 5022148 CWBMAFPHJLDATR-BQLJRSNSSA-N 314.247 3.280 30 40 DGEB COC(=O)[C@H]1CC/C(=N/C2c3ccccc3-c3ccccc32)N1 5722902 LRDRAJLWJFKTLX-MRXNPFEDSA-N 306.365 3.080 30 40 DGEB C=CCN[C@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl 19832550 GNIGISIGNSXRSQ-GFCCVEGCSA-N 321.635 3.197 30 40 DGEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Cl)c1O 5386721 WDCJHUGOPISGTG-CAOOACKPSA-N 316.748 3.377 30 40 DGEB C=CCn1c(SC[C@@H](O)CC)nnc1-c1cccc(C)c1 156123521 SZEVTJPPCWYDJB-AWEZNQCLSA-N 303.431 3.303 30 40 DGEB CCCc1nn(Cc2ccc(Br)cc2)c(N)c1C#N 127812977 DWAJCEGVKUSKKV-UHFFFAOYSA-N 319.206 3.100 30 40 DGEB N#CCCn1cc(/C=N/O)c(-c2ccc(Br)cc2)n1 4076734 NSHGKOPQMJTTFU-LZYBPNLTSA-N 319.162 3.034 30 40 DGEB CN(C)c1nc(-c2ccncc2)nc(-c2ccccc2)c1C#N 1393407 WRULHZZPJIJAOC-UHFFFAOYSA-N 301.353 3.143 30 40 DGEB C=CCSCC(=O)Nc1ccc(C)cc1OC[C@@H]1CCCO1 55653918 BVDYUFYGDPQDQC-AWEZNQCLSA-N 321.442 3.411 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1cccs1 4770189 PZDIBCCRARWWFI-LBPRGKRZSA-N 316.386 3.353 30 40 DGEB N#Cc1ccc(NC(=O)CCc2ccc(OC(F)F)cc2)nc1 110285088 PFMKPYPHUVWWAK-UHFFFAOYSA-N 317.295 3.126 30 40 DGEB CCc1nc(N)nc(Cc2ccc(Cl)cc2Cl)c1C#N 223698619 YNXVQYGZKLZMQW-UHFFFAOYSA-N 307.184 3.390 30 40 DGEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C(\CO)[C@@H](O)CO 1534684214 QJBFATPMWCHROY-DEZNAABZSA-N 322.489 3.447 30 40 DGEB O=C(c1ccccc1)c1ccc2c3c(cccc13)C(=O)N(O)C2=O 5234386 AFGMHSZWGJYWFH-UHFFFAOYSA-N 317.300 3.056 30 40 DGEB in-vitro C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O 17148748 NYLSQMMWVJMFFO-KKAFLPRUSA-N 300.398 3.122 30 40 DGEB CC(C)(C)C(=O)Nc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 203547691 VHDOMZSBOGQSMO-UHFFFAOYSA-N 321.201 3.110 30 40 DGEB Cc1cc(S[C@@H]2CCOC2=O)n2c(nc3ccccc32)c1C#N 4269846 QEZZKNVCXKBNRC-CQSZACIVSA-N 323.377 3.075 30 40 DGEB O=C(/C=C/c1cccc2nccnc12)c1ccc2c(c1)OCO2 11667511 GOKVUYPQTLDMCZ-GQCTYLIASA-N 304.305 3.255 30 40 DGEB COc1ccccc1/C(N)=N/OCc1cccc2cccnc12 54193481 BUBDATUEBMDMNK-UHFFFAOYSA-N 307.353 3.081 30 40 DGEB COc1cc2c(cc1OC)[C@@H]1CC(=O)C3=C(CCCC3)N1CC2 1394957 INEDYLNPEMMYNM-INIZCTEOSA-N 313.397 3.404 30 40 DGEB C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 12521581 JSYGJIAGELUBRP-SNVBAGLBSA-N 311.297 3.368 30 40 DGEB COc1cc(C[C@@H](C#N)C(=O)Nc2cccc(C)c2C)ccc1O 57523351 WJIBFQSEFUIQCP-HNNXBMFYSA-N 324.380 3.339 30 40 DGEB O=C(O)c1ccc(N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1 13452244 ZLRPVOJNQZWNQD-DJKKODMXSA-N 324.315 3.360 30 40 DGEB CC(C)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 6316344 PITAIPGCHSMCBC-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB N#Cc1ccccc1O[C@@H](C(=O)N1CCCC1)c1ccccc1 5466765 ZEKCUPSVVLMJBH-GOSISDBHSA-N 306.365 3.301 30 40 DGEB C=CCn1c(SC)nc2sc3c(c2c1=O)C[C@H](C)CC3 4795801 MLLLMXWBBRZQAC-SECBINFHSA-N 306.456 3.491 30 40 DGEB COc1ccc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc1 7790640 GHIWHVUCBBNAAU-LRDDRELGSA-N 306.431 3.230 30 40 DGEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc3c(c1)OCO3)C2 85876008 PFUZNTHLZXFXIN-ACAGNQJTSA-N 324.332 3.255 30 40 DGEB biogenic CC[C@@H](Cc1ccccc1Br)C(=O)N[C@@H](C)C#N 89943680 IPVAYHOKKYVUIQ-QWRGUYRKSA-N 309.207 3.046 30 40 DGEB C[C@H](Sc1cc(C#N)ccn1)c1nnnn1C1CCCCC1 188960016 AGJPKKAFKNUKCI-NSHDSACASA-N 314.418 3.298 30 40 DGEB CCOC(=O)c1c(C)[nH]c(-c2csc(/N=C/N(C)C)n2)c1C 96305950 GOGVPILSZMLCIG-LZYBPNLTSA-N 320.418 3.153 30 40 DGEB N#CCCN(C(=O)Nc1nnc(C2CCCCC2)s1)C1CC1 67541695 JQFCTFPEUAEFKP-UHFFFAOYSA-N 319.434 3.496 30 40 DGEB CS(=O)(=O)CCCSc1ccc(C#N)c(C(F)(F)F)c1 97050290 NUADXGGJAUQQKD-UHFFFAOYSA-N 323.361 3.104 30 40 DGEB Cc1ccc(C2=N/C(=C\c3cc(C#N)n(C)c3C)C(=O)O2)cc1C 213940008 BUEYTHXVSFVYQH-MFOYZWKCSA-N 319.364 3.167 30 40 DGEB C[Si](C)(C)C#CCCCN1CCC(OC[C@@H]2CCOC2)CC1 585116936 MTIDYDSMFNABJZ-QGZVFWFLSA-N 323.553 3.165 30 40 DGEB N#C/C(=N\Nc1ccc(Cl)cc1)c1nc(O)c2ccccc2n1 4262752 CFIFXZJSJBIBIF-HYARGMPZSA-N 323.743 3.329 30 40 DGEB CS/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1 13111880 RIAJWEVFEKTNJU-FOCLMDBBSA-N 305.424 3.494 30 40 DGEB CCOc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1 100816055 ICPKNPFXZCJDAK-PTNGSMBKSA-N 309.321 3.183 30 40 DGEB C=C(CC/C=C(\C)CO)[C@@H]1CC=C(COC(=O)C(C)C)[C@@H](O)C1 2332243307 BDDPRVNTPOUYAC-AVIGNLCVSA-N 322.445 3.158 30 40 DGEB CN(Cc1cccc(C#N)c1)C[C@@H](O)c1cc(F)ccc1F 51322601 QSNOLPWVMXBVRQ-QGZVFWFLSA-N 302.324 3.002 30 40 DGEB O=C1N[C@H](c2ccc(Cl)cc2)C(C(=O)c2cccs2)=C1O 1443345 CWNDWCZBHBFXNT-GFCCVEGCSA-N 319.769 3.267 30 40 DGEB CCOc1c(Cl)cc(C(=O)N(CC)C[C@@H](C)C#N)cc1OC 56409428 XMPCLSYDKCAIRB-NSHDSACASA-N 324.808 3.369 30 40 DGEB COc1cc(OC)c(NC(=O)c2cccc(C#N)c2)cc1Cl 3349507 RLMMHKIEJHSFKH-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB COc1ccc2oc(C)c(C(=O)N[C@@H](C#N)CC(C)C)c2c1 69520340 KWZDYCPPBRKENU-GFCCVEGCSA-N 300.358 3.418 30 40 DGEB C[C@H](Sc1ccc(C#N)cc1)C(=O)NCC(=O)c1ccccc1 71916388 DJLGMRGVFRIKDQ-ZDUSSCGKSA-N 324.405 3.038 30 40 DGEB C=CCn1c(C)c(/C=N/n2c(C)nnc2S)c2ccccc21 408857401 UWNMTQRSUKMJOP-LICLKQGHSA-N 311.414 3.207 30 40 DGEB Cn1cccc1/C=N\c1ccccc1I 409102865 WIRHLYBOVULJAJ-ZROIWOOFSA-N 310.138 3.380 30 40 DGEB C=CCOc1cccc(NS(=O)(=O)c2ccc(F)cc2C)c1 225595923 MSORGSOYCNGCPY-UHFFFAOYSA-N 321.373 3.500 30 40 DGEB C=CCN1CCC2(CCN(Cc3ccc(C)s3)CC2)C1=O 96046816 XKFZZUMTNRDBBV-UHFFFAOYSA-N 304.459 3.057 30 40 DGEB N#Cc1c(Cl)nsc1N1CCN(Cc2ccsc2)CC1 47405282 JFKZGCUGQNUBLD-UHFFFAOYSA-N 324.862 3.052 30 40 DGEB CCOC(=O)[C@H](C#N)c1ccc(Br)c(Cl)c1 1776010815 NYALDYAEYHNPEU-MRVPVSSYSA-N 302.555 3.273 30 40 DGEB C=C(C)C[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O 5409490 IWAYHUXQWULHQH-HOCLYGCPSA-N 315.413 3.158 30 40 DGEB CC(=C/c1ccco1)/C=N/n1c(S)nnc1-c1ccco1 28895 UFYUATBSPRZJLR-MNSIHRJDSA-N 300.343 3.357 30 40 DGEB CCCCc1nc(NCCO)c(C#N)c2c1CSC(C)(C)C2 20840603 OCJPHPLPCAEYOM-UHFFFAOYSA-N 319.474 3.268 30 40 DGEB Cc1ccccc1/C=C/C(=O)c1ccccc1NS(C)(=O)=O 60208329 JXVFUQZUIDIJRV-VAWYXSNFSA-N 315.394 3.263 30 40 DGEB COc1ccc(/C=C/C(=O)Nc2ccc(C#N)cc2)c(OC)c1 2663944 HSZXTGIBVNRCMS-UXBLZVDNSA-N 308.337 3.227 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1sccc1C 32903513 BLJUPWSAKFHUSW-UHFFFAOYSA-N 300.383 3.225 30 40 DGEB O=[N+]([O-])c1cccc(C2=NN/C(=N\C3CCCCC3)SC2)c1 7889327 PLASRSRWTWZZSF-UHFFFAOYSA-N 318.402 3.324 30 40 DGEB COCCN1C(C)=CC(=C2C(=O)c3ccccc3C2=O)C=C1C 1795636 XGCLBAYFZAJRBV-UHFFFAOYSA-N 309.365 3.132 30 40 DGEB N#Cc1ccsc1NC(=O)CSc1ccccc1C(=O)O 12978281 JWQPTHMFORJFNN-UHFFFAOYSA-N 318.379 3.049 30 40 DGEB N#Cc1cccc(CSc2nc(-c3ccccc3)cn2N)c1 4251802 BKIYPUHZYQGULP-UHFFFAOYSA-N 306.394 3.428 30 40 DGEB CCNc1ccccc(C(=O)/C=C/c2ccccc2OC)c1=O 4667371 ZUOUPTDPBLFOQB-OUKQBFOZSA-N 309.365 3.383 30 40 DGEB COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409042229 BZNDMNHXXYJUBD-SWNXQHNESA-N 318.192 3.409 30 40 DGEB CN(C)c1ccc(/C=N/c2cccc(-c3nnc(N)s3)c2)cc1 408718435 NVCKPQCDYDBHTK-YBFXNURJSA-N 323.425 3.604 30 40 DGEB O=C(O)c1ccc(COc2ccc(/C=N/O)cc2Cl)cc1 409066450 OSQXNMRLUFNSFL-CAOOACKPSA-N 305.717 3.425 30 40 DGEB O=C1c2ccccc2C(=O)N1/N=C/c1cccn1-c1ccccc1 408857960 QRWACCBFAWJSIA-DEDYPNTBSA-N 315.332 3.107 30 40 DGEB N#CCc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1 32712334 LQWJZEVXZJINDW-UHFFFAOYSA-N 320.392 3.440 30 40 DGEB N#CCc1cccc(C(=O)Nc2cnccc2N2CCCCC2)c1 79041096 FZVRGTCTLFFTJC-UHFFFAOYSA-N 320.396 3.390 30 40 DGEB C=CC[C@]1(C(=O)O)CCCN(C(=O)OCc2ccccc2)C1 90735424 GCIRLADWUAJKSS-KRWDZBQOSA-N 303.358 3.066 30 40 DGEB Cc1cc(C)nc(N2CCC(Nc3ccccc3C#N)CC2)n1 583652035 YROGZQGPXUPNHZ-UHFFFAOYSA-N 307.401 3.046 30 40 DGEB CCc1ccc(-n2nc(C#N)c(N(C)C3CCCCC3)n2)cc1 256046630 HEXBCTHAMSPWRJ-UHFFFAOYSA-N 309.417 3.470 30 40 DGEB N#Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 6508859 AAHYIZAYSSTERZ-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB COCCn1c(SCc2ccccc2C#N)nc(C)c1C 46028903 BZWZXXLBTQRFSW-UHFFFAOYSA-N 301.415 3.310 30 40 DGEB COc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10118731 FHBIDBGKZOYTBW-YBFXNURJSA-N 304.777 3.481 30 40 DGEB Clc1ccc(CSc2nncn2/N=C/[C@@H]2CCOC2)cc1 54292403 WUBZDHXCAJZZDN-SMWBLXLWSA-N 322.821 3.094 30 40 DGEB C[C@@H](C#N)CSc1ccccc1NC(=O)Nc1cn[nH]c1 108531027 PQRSIDFHECMCAR-JTQLQIEISA-N 301.375 3.305 30 40 DGEB COc1cc(C#N)ccc1OCC(=O)c1ccc(F)c(F)c1 4494008 IBUFRIPADYVYFZ-UHFFFAOYSA-N 303.264 3.107 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2c(c1)OCCCO2 6623569 AWPPCPUDOWHAOT-UHFFFAOYSA-N 311.297 3.371 30 40 DGEB COc1cc2c(cc1/C=N\c1ccc(NC(C)=O)cc1)OCO2 409073449 YYGXZFKIFGMKOD-NVMNQCDNSA-N 312.325 3.133 30 40 DGEB CC(C)Oc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409099835 LXBIJCOSPVOLDZ-LICLKQGHSA-N 300.318 3.223 30 40 DGEB Cc1ccc(CNc2ncccc2C#N)c(O[C@H]2CCOC2)c1 96466725 OQAFGBWQJGLFOD-INIZCTEOSA-N 309.369 3.042 30 40 DGEB COc1cc(/C=N/O)ccc1OCc1nc2ccccc2nc1C 16265395 XWFZZGNFXJSRJI-VXLYETTFSA-N 323.352 3.334 30 40 DGEB CN(C)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 16953421 WZLVHZWRVPYSGP-ZPHPHTNESA-N 312.373 3.363 30 40 DGEB COc1ccc(S[C@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 1725376 YWEAYMFJVHGMNQ-KBPBESRZSA-N 316.444 3.075 30 40 DGEB CCN(CC)[C@H](CNc1ncc([N+](=O)[O-])cc1C#N)CC(C)C 32829344 UPDBOAANZIRVSL-AWEZNQCLSA-N 319.409 3.030 30 40 DGEB CCOC(=O)c1cnc2c(C#N)c(C)nn2c1-c1ccc(C)cc1 6350556 VUJDANUZFCTBDZ-UHFFFAOYSA-N 320.352 3.062 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(O)c1OC 94986156 AKUXVYORGUNVQE-WEVVVXLNSA-N 302.301 3.445 30 40 DGEB Cc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 408904996 RREPKEKKOIESBJ-OVCLIPMQSA-N 301.258 3.268 30 40 DGEB CCN1C(=O)/C(=C\c2ccccc2OCC#N)c2ccccc21 409117377 XOKKWUXFNHSHDN-SSZFMOIBSA-N 304.349 3.496 30 40 DGEB CCCCN1C(=O)[C@H]2CC/C(=N/Nc3ccccc3)C[C@H]2C1=O 32604741 NJHZDCMLNVLLBY-GTGLYJSASA-N 313.401 3.040 30 40 DGEB C=CCN(C)C(=O)Nc1ccc(C)cc1OC[C@@H]1CCCO1 156861922 QVLPEGRDSHYCHY-AWEZNQCLSA-N 304.390 3.203 30 40 DGEB Cc1ccc2nc(NC(=O)COc3ccccc3C#N)sc2c1 3592193 UGXWVTIQHPNQBB-UHFFFAOYSA-N 323.377 3.494 30 40 DGEB CCOc1ccc([C@@H](C)NC(=O)c2cccc(C#N)c2)cc1OC 32830873 UTWZZTRHIANFJX-CYBMUJFWSA-N 324.380 3.457 30 40 DGEB C/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 12403612 GOELSMCQZAXNAN-XNTDXEJSSA-N 300.274 3.339 30 40 DGEB N#Cc1cn(CC(=O)Nc2cc(F)cc(F)c2)c2ccccc12 51319160 GGFHAFZUKJFTKM-UHFFFAOYSA-N 311.291 3.430 30 40 DGEB [N-]=[N+]=Nc1ccc(C(=O)NCCn2ccc3ccccc32)cn1 108518682 VYINWPWDBKKEQS-UHFFFAOYSA-N 306.329 3.408 30 40 DGEB O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(O)cc1 5128090 HPQUWDGWGFZIFY-XCVCLJGOSA-N 309.365 3.125 30 40 DGEB COc1ccc(C=C2C(=O)c3ccccc3C2=O)c(OC)c1OC 7740362 CZVPQVSYBCGDFB-UHFFFAOYSA-N 324.332 3.175 30 40 DGEB C=CCCC(=O)N1CCC([C@@H](C)NC(=O)OC(C)(C)C)CC1 71883545 TWDBKDMOBFWQBY-CYBMUJFWSA-N 310.438 3.104 30 40 DGEB N#Cc1ccc(N2CCC(OCCc3ccccc3)CC2)nc1 71836871 KABFDBFRZLHJSE-UHFFFAOYSA-N 307.397 3.181 30 40 DGEB N#Cc1nccnc1Sc1nc2ccccc2n1C(F)F 95397030 NGWMNWPOYINIKR-UHFFFAOYSA-N 303.297 3.244 30 40 DGEB N#C[C@H](NCCCN[C@@H](C#N)c1ccccc1)c1ccccc1 31659039 XAFKUFBCHDDUNT-OALUTQOASA-N 304.397 3.085 30 40 DGEB COc1ccc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)cc1 408732494 VUBJSNVNRUDJSU-OAHLLOKOSA-N 304.415 3.264 30 40 DGEB CCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225797239 RQDLUZPHNZQQPV-QGZVFWFLSA-N 304.390 3.489 30 40 DGEB Cn1cncc1CCC(O)=Nc1nc(-c2cccs2)ns1 330032510 OOVOCECWQMOTMI-UHFFFAOYSA-N 319.415 3.221 30 40 DGEB COc1cc([C@@H](C#N)N2CCO[C@H](c3ccccc3)C2)ccc1O 41194252 NWRMCWHNEUXWDZ-APWZRJJASA-N 324.380 3.039 30 40 DGEB Cc1nnc(Nc2ccc(OC[C@@H]3CCCO3)cc2)c(C#N)c1C 52428258 XLDROPOSPXNSCV-INIZCTEOSA-N 324.384 3.267 30 40 DGEB C[C@@H](NCc1nnc(C2CC2)n1C1CC1)c1cccc(C#N)c1 97084071 XORHCEKRBPBCFV-GFCCVEGCSA-N 307.401 3.213 30 40 DGEB CC(=O)/C=C1\NC(C(=O)c2ccccc2)=CN[C@H]1c1ccccc1 104272953 WFPHMKZCSBAOBH-GTVARFKMSA-N 318.376 3.118 30 40 DGEB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1 3263570 MBQUPBBFNOKUSR-CYBMUJFWSA-N 322.364 3.305 30 40 DGEB N#Cc1csc(CNc2nnc(Cc3ccccc3F)o2)c1 97045517 XJYUVKPFNLDQEZ-UHFFFAOYSA-N 314.345 3.345 30 40 DGEB C[C@@H](SCC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(F)cc1 58244974 ZVXKBGZYOGBCDG-BZNIZROVSA-N 306.406 3.428 30 40 DGEB C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(C#N)c(Cl)c1 7061651 CMEPGVFPYMBMEU-SECBINFHSA-N 320.805 3.064 30 40 DGEB C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OC)=C1C 7550920 XQZZPECWDSRRML-AWEZNQCLSA-N 320.776 3.039 30 40 DGEB Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C(=O)O)cc1 409064456 DKRJBNMSHLFKBD-DEDYPNTBSA-N 324.380 3.280 30 40 DGEB CC(C)CO[C@H]1CCN(C(=O)N[C@@H](C)c2ccc(C#N)cc2)C1 95413106 HRBHBLDGAVEFEB-YOEHRIQHSA-N 315.417 3.076 30 40 DGEB C=CCS(=O)(=O)/N=C(O)/C=C/c1cccc2ccccc12 89913982 XJPSZRZPNWJYLP-ZHACJKMWSA-N 301.367 3.325 30 40 DGEB O=C1O[C@@H](c2ccccc2)/C(=C(\O)c2ccc(Cl)cc2)C1=O 100440027 XYLSHUIYYVABSG-FIPLFPIMSA-N 314.724 3.476 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)COc1cccc(Cl)c1 25116240 QIHXFYKJXGZTSQ-UHFFFAOYSA-N 314.772 3.249 30 40 DGEB C[C@H](c1ccco1)N(C(=O)CNc1ccc(C#N)cc1)C1CC1 69770783 PSDLIIDPDRHINB-CYBMUJFWSA-N 309.369 3.315 30 40 DGEB CCN(CC(=O)N(C1CCC(C)CC1)C1CC1)C[C@@H](C)C#N 66424008 VAYSBHHEIZTNAQ-PCKAHOCUSA-N 305.466 3.038 30 40 DGEB Cc1cc(Cl)c(/C(O)=N/S(=O)(=O)c2cccnc2)cc1C 97080895 XOARGLIMQSAXSN-UHFFFAOYSA-N 324.789 3.045 30 40 DGEB COc1cccc2c1OCC(C(=O)Nc1sccc1C#N)=C2 75581992 ZSTAYFPCPYWWNS-UHFFFAOYSA-N 312.350 3.043 30 40 DGEB C#CCOc1cccc([C@@H]2CC(O)=Nc3nc(NC)sc32)c1 61719328 CJEJADSKDXFORA-LBPRGKRZSA-N 313.382 3.320 30 40 DGEB C=CCN1CCCC12CCN(C(=O)Cc1cccc(F)c1)CC2 96063186 ZZZMFKUQJQUZLP-UHFFFAOYSA-N 316.420 3.011 30 40 DGEB N#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)nc1 40480145 XHDCZMKMQFNTIX-INIZCTEOSA-N 321.380 3.456 30 40 DGEB COc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1390821 URYLFBRHPZSWSR-ZDUSSCGKSA-N 300.354 3.369 30 40 DGEB biogenic Cc1nc2ccccc2c(=O)n1/N=C/c1c(F)cccc1Cl 3475756 DLNLNZBVNMTDFP-DJKKODMXSA-N 315.735 3.380 30 40 DGEB Cc1nc(SCc2ccccc2C#N)c(C(N)=O)c(C)c1C 14182915 BEWYSCGZIBINMG-UHFFFAOYSA-N 311.410 3.270 30 40 DGEB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)s1 5975333 CHRAYDWUMRGLLL-LLVKDONJSA-N 314.366 3.112 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1CCCN1CCOc1ccccc1C#N 75132439 XVUHPSFGLLUMOH-KRWDZBQOSA-N 324.428 3.125 30 40 DGEB Cc1ccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)cc1 32115811 WFCQZUNMNCXSNN-KEBDBYFISA-N 322.437 3.165 30 40 DGEB N#C[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 40267289 AHDNLDJFZJDLIC-OAHLLOKOSA-N 303.365 3.167 30 40 DGEB CC(=O)c1csc(/C(O)=N/c2nncn2-c2ccccc2)c1 96493715 XIJOUVVXQJULJN-UHFFFAOYSA-N 312.354 3.168 30 40 DGEB CN(C(=O)c1sccc1C#N)c1ccc(-c2ccccc2)nn1 96472859 DLLZYLMQPKBPBV-UHFFFAOYSA-N 320.377 3.353 30 40 DGEB C=C(C)CN(Cc1ccccc1)C(=O)c1ncc(Cl)n1C 585129293 DXEAANMZYWHXNV-UHFFFAOYSA-N 303.793 3.292 30 40 DGEB CCOC(=O)C1CCN(c2ccc(C(F)F)cc2C#N)CC1 575629332 QQWVVDWRZAKLKG-UHFFFAOYSA-N 308.328 3.275 30 40 DGEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 5617707 GCDCDCORLPIRGI-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB CC[C@@H](C)NC(=O)CSc1nc2c(C)cccc2cc1C#N 410787 HMXATRLHPJAEKT-GFCCVEGCSA-N 313.426 3.422 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 4521307 LOUPRKONTZGTKE-ILWKUFEGSA-N 324.424 3.173 30 40 DGEB in-vitro N#Cc1c(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c2c1CCCC2 6392250 KESCTIMUZOIRIZ-UHFFFAOYSA-N 318.336 3.466 30 40 DGEB N#Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl 580935 XRWWRMFSHFCMTH-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@](C)(C2)C3)cc1 104146645 POHABZIANCPEAU-HZTPAEEMSA-N 306.431 3.230 30 40 DGEB COc1cc(Cl)c(NC(=O)c2ccc(C#N)cc2)cc1OC 10584936 ZPYRPTORUADHRV-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB C=CCOC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12 2479785 RRRISKSNSFEYII-UHFFFAOYSA-N 310.305 3.054 30 40 DGEB N=C1NN(c2ccccc2)C(=N)/C1=N\Nc1cccc(Cl)c1 4477455 WFHIHUVADWPEBJ-RQBDYEQRSA-N 312.764 3.087 30 40 DGEB COc1cc(C)ccc1O[C@@H](C)C(=O)NC1(C#N)CCCCC1 14190220 ZRKTXOOFPRTWEJ-AWEZNQCLSA-N 316.401 3.114 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)c(OC)c1 8322721 XSUOZYHRMKKNBH-VMPITWQZSA-N 314.337 3.314 30 40 DGEB CC(C)Cn1nc(OCc2ccc(Cl)cc2)c(C#N)c1N 225834710 OHVJIWZFZLYUBL-UHFFFAOYSA-N 304.781 3.225 30 40 DGEB N#C[C@@H](C(=O)/C=C/c1cnn(-c2ccccc2)c1)c1ccccn1 49456700 YVXXMLBJNMSVJV-OAGJVSPASA-N 314.348 3.157 30 40 DGEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccncc1 16755577 JQYMCOFHEBNZCM-UHFFFAOYSA-N 316.430 3.233 30 40 DGEB C#CCOc1ccccc1CN(C)C(=O)c1ccncc1Cl 73080669 FJIBEKPUBCLNRX-UHFFFAOYSA-N 314.772 3.019 30 40 DGEB C=CCNC(=O)c1cc(C)nc2c1cnn2Cc1ccc(C)cc1 32784551 IELFFWWQXHUWQB-UHFFFAOYSA-N 320.396 3.012 30 40 DGEB N=C(N)N/N=C(/N=N\c1ccccc1)c1ccc(Cl)cc1 104094962 JFIGKXRBONWCTJ-QEOBVQOJSA-N 300.753 3.269 30 40 DGEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccc(F)cc1 523388 DTYRMAXJGDRKSB-KEBDBYFISA-N 320.327 3.208 30 40 DGEB Cc1ccc(OCC(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)cc1 103504068 JIVBMQBSOSDGDD-QGZVFWFLSA-N 322.364 3.030 30 40 DGEB Cc1nnc(NCc2csc(Br)c2)c(C#N)c1C 42110663 LAZUJWVBXDGVGO-UHFFFAOYSA-N 323.219 3.401 30 40 DGEB Cc1cc(NC(=O)c2cccc(C#N)c2)n(-c2ccccc2F)n1 48375228 YQUBPXYGNOFLRE-UHFFFAOYSA-N 320.327 3.444 30 40 DGEB CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(O)cc1 4826652 TULYGCPWHJOEDR-OMJMQIJPSA-N 324.471 3.170 30 40 DGEB CCCOc1ccccc1OCC(=O)NC1(C#N)CCCCC1 9639313 DITHSCSSKMJMNQ-UHFFFAOYSA-N 316.401 3.197 30 40 DGEB FC(F)(F)Oc1ccccc1C#CCO[C@H]1CCCCO1 95633938 UDIUNWVWCXTNEI-AWEZNQCLSA-N 300.276 3.480 30 40 DGEB COc1ccc(N2N=C(C#N)C(=O)C[C@H]2c2ccccc2)cc1 39450 OCRNGSAZSBDMKW-KRWDZBQOSA-N 305.337 3.095 30 40 DGEB COc1ccc([C@@H](C#N)N2CCC(c3ccccc3)=N2)cc1OC 86454 OGMZXAXZDKRYNZ-QGZVFWFLSA-N 321.380 3.378 30 40 DGEB N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccco1 4467001 QJLDLTHYQGJTQG-ZWNOBZJWSA-N 306.277 3.027 30 40 DGEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2o1 5628705 VIODMPUGONGDQX-UHFFFAOYSA-N 315.379 3.492 30 40 DGEB COc1ccccc1CN(C)[C@H](C)C(=O)Nc1cccc(C#N)c1 16563744 MWEGJTCUANUAPP-CQSZACIVSA-N 323.396 3.026 30 40 DGEB COc1ccccc1CN/N=C/c1cc([N+](=O)[O-])ccc1Cl 20761968 JMIWCGRYBNNOHL-VCHYOVAHSA-N 319.748 3.381 30 40 DGEB CC(C)(NCc1cc(C#N)ccc1F)c1ccc2c(c1)OCO2 58298194 HOUWLNNCXBDROC-UHFFFAOYSA-N 312.344 3.451 30 40 DGEB N#Cc1ccc(S(=O)(=O)/N=C(\O)C[C@@H]2C=CCC2)cc1Cl 69873873 OYWVHKKHNZOBSK-SNVBAGLBSA-N 324.789 3.213 30 40 DGEB Cc1ccc(-c2nc(Br)c(C#N)c(N)c2C#N)cc1 78549674 ISGVCOWIVZMRRS-UHFFFAOYSA-N 313.158 3.145 30 40 DGEB Cc1noc(C)c1[C@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665296 YKPPAMHHTFXBGJ-JTQLQIEISA-N 314.389 3.462 30 40 DGEB N#CCc1ccc(I)c(C(F)(F)F)c1 98210870 VWBPRYBXMCLJPM-UHFFFAOYSA-N 311.044 3.376 30 40 DGEB CC(C)(C)OC(=O)N[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)C1 642881985 PCMPZYJRXHPAOP-LBPRGKRZSA-N 309.215 3.231 30 40 DGEB CC1=Cc2ccccc2[C@@H](C#N)N1S(=O)(=O)c1ccccc1 478159 CUHGWCSDVJJLBI-QGZVFWFLSA-N 310.378 3.317 30 40 DGEB O=C(/N=C1/O[C@@H](COc2ccccc2)CS1)c1ccccc1 3172835 FSGJZHYPLBLJJG-DVEDPGPFSA-N 313.378 3.394 30 40 DGEB C[C@@H]1C[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3s2)CCO1 108167269 UUYMCORNRFIJQZ-WOPDTQHZSA-N 300.383 3.288 30 40 DGEB N#Cc1ccc(Cc2cnc(NC(=O)c3ccccn3)s2)cc1 12793710 IKSXPHVQMCNKIK-UHFFFAOYSA-N 320.377 3.253 30 40 DGEB CC(C)OC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 3547699 YRONUPURCGPZBI-UHFFFAOYSA-N 308.337 3.376 30 40 DGEB COc1ccc([C@@H](C#N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 66087414 ZQQDNWGVHOFHOE-MRXNPFEDSA-N 318.292 3.002 30 40 DGEB CCOc1ccc(C(=O)/C=C2/Nc3ccc(C)cc3OC2=O)cc1 15079751 WHLIINQKBQSUFM-LFIBNONCSA-N 323.348 3.491 30 40 DGEB CC(C)c1cc(C(=O)N[C@@H](C#N)c2ccccc2Cl)n(C)n1 95405842 VEXMBIJMAPIARI-AWEZNQCLSA-N 316.792 3.192 30 40 DGEB CCCCCCCNC(=O)COCC(=O)Nc1ccc(C)cc1 98045220 OBFPSKHXUDAMRG-UHFFFAOYSA-N 320.433 3.037 30 40 DGEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)C2CCCCCC2)s1 75092186 MSCUHFRUGIBHIP-UHFFFAOYSA-N 316.448 3.376 30 40 DGEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/Cc1ccco1 36644139 JAEGPFWNYHSYBD-VXLYETTFSA-N 304.305 3.257 30 40 DGEB N#CC1(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 222988719 BMLQDVAGLCOEFY-UHFFFAOYSA-N 316.357 3.182 30 40 DGEB C[C@H]1CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1 96346259 KUPXCJDQBRVMBU-OCVGTWLNSA-N 323.396 3.431 30 40 DGEB CCOc1ccc(N/C=N/S(=O)(=O)c2ccc(C)cc2)cc1 255188458 JZTGRGRHLSKCTQ-UHFFFAOYSA-N 318.398 3.223 30 40 DGEB CC1CCN(c2nn(-c3cccc(Cl)c3)nc2C#N)CC1 256048311 SCJLFWNCEYWBFU-UHFFFAOYSA-N 301.781 3.029 30 40 DGEB N#Cc1c(Cl)nsc1NCCNc1ccc([N+](=O)[O-])cc1 51423778 JLIRGEIENILOFG-UHFFFAOYSA-N 323.765 3.100 30 40 DGEB C=C(C)CNC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 156452878 ICRLUNPDXVSMCS-UHFFFAOYSA-N 322.430 3.101 30 40 DGEB Cc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)c(Cl)c1 25365670 KSSYFCXMURLNFY-UHFFFAOYSA-N 306.774 3.321 30 40 DGEB CCOc1ccc(/C=N/OC(=O)c2cccc([N+](=O)[O-])c2)cc1 225883 ZLPMCQDOZRIKAO-GZTJUZNOSA-N 314.297 3.184 30 40 DGEB C[C@H](C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1 45742 GNOWWALHSBJIPT-GFCCVEGCSA-N 307.378 3.390 30 40 DGEB CCCCCCCCOC(=O)CSc1nnc(N)s1 102915194 WNBNVQCCCJGLAD-UHFFFAOYSA-N 303.453 3.116 30 40 DGEB N#Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1Cl 12532346 KBGQAPRFISYTIC-UHFFFAOYSA-N 310.744 3.200 30 40 DGEB COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(C)cc32)cc1OC 35686351 VKJUBAMYTCYDCY-UVTDQMKNSA-N 323.348 3.231 30 40 DGEB COc1ccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)cc1OC 12878560 HOULNYCCAXFRNL-SXGWCWSVSA-N 312.321 3.334 30 40 DGEB biogenic COc1cc(OC)cc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 6399276 LAEBWZHNBSERBT-UHFFFAOYSA-N 300.270 3.276 30 40 DGEB CCN(CC)c1ncc(/C=N/Nc2ccc(C(=O)O)cc2)s1 7890488 BYKALBUAJYERLE-LICLKQGHSA-N 318.402 3.134 30 40 DGEB CC1CCN(c2ccc(NC(=O)C(F)(F)F)cc2C#N)CC1 226280255 CHNARTYFIQZDOM-UHFFFAOYSA-N 311.307 3.295 30 40 DGEB CC1=CC(=O)C=C/C1=N/OC(=O)c1ccccc1Br 3095599 AESGFINCGLBGEO-SSZFMOIBSA-N 320.142 3.047 30 40 DGEB CC(=O)Nc1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1 5045639 JGIAYVYSCKASJR-WCIBSUBMSA-N 310.309 3.449 30 40 DGEB COc1cc(O)c(C(=O)/C=C\c2ccccc2)c(O)c1OC 17060877 KVDNSLPRNTZIKF-HJWRWDBZSA-N 300.310 3.011 30 40 DGEB biogenic,in-vitro CCOc1ccccc1-c1nnc(/N=C(\O)C(F)(F)F)o1 19927222 REYJGJQIRUONHG-UHFFFAOYSA-N 301.224 3.286 30 40 DGEB Brc1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1 5532464 VAIGHFRAFWCVQY-VGOFMYFVSA-N 305.135 3.364 30 40 DGEB CN(C)c1ccc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 447168 HBPLOQUMOGEDJT-UVTDQMKNSA-N 322.320 3.123 30 40 DGEB C[C@@H](SCC(=O)N(CCC#N)CCC#N)c1ccccc1F 58264297 HMXRYLHHWRKGLE-CYBMUJFWSA-N 319.405 3.276 30 40 DGEB Cc1ccccc1[C@@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 20637809 OCPFKVVRFDUEQW-CZUORRHYSA-N 302.337 3.026 30 40 DGEB N#Cc1ccccc1CN1CCCN(Cc2ccc(F)cc2)CC1 28170651 ZCGQARZHQUMASS-UHFFFAOYSA-N 323.415 3.405 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(O)c1 4280618 PXZWGNIMAQEYSE-XVNBXDOJSA-N 300.310 3.011 30 40 DGEB biogenic O=C(O)c1ccc(Cl)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 409081364 PQDFQOYWZGENAH-FRKPEAEDSA-N 320.688 3.403 30 40 DGEB CCOc1cc([C@H]2NC(SC)=NC(C)=C2C(C)=O)ccc1O 408731464 MXSXMONXYJJGNM-OAHLLOKOSA-N 320.414 3.017 30 40 DGEB C=CCn1c(-c2ccccc2)cnc1SCC(=O)NC(C)C 44085681 VYYOFOWJTZHEQZ-UHFFFAOYSA-N 315.442 3.353 30 40 DGEB CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1 225887210 RYBVKGNXZRDOJH-LLVKDONJSA-N 313.357 3.492 30 40 DGEB N#Cc1ccc(CN2CCN(c3ccc(F)cc3)CC2)c(F)c1 53897063 CVMWYYZZZARNRE-UHFFFAOYSA-N 313.351 3.159 30 40 DGEB C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(N)=S)cc21 208248701 NISAFVYNDNTGOW-SEYNJHBTSA-N 324.881 3.229 30 40 DGEB CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(N)=S)cc21 208466525 DSMQPVDMXAAMTN-QGMBQPNBSA-N 322.865 3.139 30 40 DGEB COc1ccc([N+](=O)[O-])cc1/C=N/c1cccc(C(=O)O)c1 60056 FXFBMQTXGCFLKA-CXUHLZMHSA-N 300.270 3.052 30 40 DGEB CCN(Cc1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1 3248170 BSYMLBAUOYPUHG-LTGZKZEYSA-N 323.440 3.379 30 40 DGEB N#Cc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 8749493 YYINWOYRLUOLFL-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB COc1ccc2c(c1)O[C@@H](C)C/C2=N\OC(=O)c1cccs1 39986931 QNGHNEFHBIWTEJ-DLPJZNJTSA-N 317.366 3.489 30 40 DGEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCC)cc1C#N 225839385 AUDSPSYLJVWHCX-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB N#C[C@@]1(c2ccccn2)CCCN(c2cnc3ccccc3n2)C1 585098805 DLJZOWQZJSALRJ-IBGZPJMESA-N 315.380 3.087 30 40 DGEB N#Cc1ccc(N[C@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 23075031 SONUUTWJYAOJOR-INIZCTEOSA-N 322.368 3.153 30 40 DGEB Cc1nc(C2=C(N)N(c3ccccc3Cl)CC2=O)sc1C 13691121 SZVDHVSPABDECI-UHFFFAOYSA-N 319.817 3.130 30 40 DGEB C=CCN1C(=O)[C@](O)(c2c(C)[nH]c3ccccc23)c2ccccc21 565264 JFAHBCVAARWCLF-HXUWFJFHSA-N 318.376 3.245 30 40 DGEB biogenic CNC(=S)N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21 33488828 DFCSYAVULDGMRQ-UYPHOHSBSA-N 311.410 3.008 30 40 DGEB CC/N=C1\S/C(=C/c2cc(OC)ccc2OC)C(=O)N1CC 103039459 HCANEQKDRALJDQ-CRPPYINASA-N 320.414 3.016 30 40 DGEB Cc1noc(C)c1CN1CCC(Oc2ccc(C#N)cc2)CC1 69812073 IUOQXWABKYWYCW-UHFFFAOYSA-N 311.385 3.207 30 40 DGEB CCCc1ccc(S(=O)(=O)/N=C(\O)CCSCC)cc1 48518795 ILFLJQSLFQIEOH-UHFFFAOYSA-N 315.460 3.428 30 40 DGEB COc1cc(Cl)c(C)cc1/N=C/c1c(CO)cnc(C)c1O 5110683 YYUAMOYJJQBGTR-FBCYGCLPSA-N 320.776 3.309 30 40 DGEB COc1ccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)cc1OC 6623933 UHQQJZGLALFQOZ-PXNMLYILSA-N 312.321 3.334 30 40 DGEB biogenic Cc1cc(NC(=O)NC[C@H](C)C#N)ccc1Oc1cccnc1 84093796 HMIKENSRKMDTLB-GFCCVEGCSA-N 310.357 3.464 30 40 DGEB N#Cc1ccsc1N1CC[C@H](SCc2ccco2)C1=O 89797883 DMLTWXQCAXJHGX-LBPRGKRZSA-N 304.396 3.251 30 40 DGEB N#C[C@@H](C(=O)Nc1cccnc1)c1nc(-c2ccccc2)cs1 89851281 MEWJLLPACGHVCN-AWEZNQCLSA-N 320.377 3.451 30 40 DGEB C=CCn1nc(C)c(CCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1C 72242972 XVPLOHUDYAENSW-ZIAGYGMSSA-N 303.450 3.123 30 40 DGEB C=CCOc1cccc(-n2nc3cc(N)c(Cl)cc3n2)c1 216871335 NEVHTSQBVHTQCB-UHFFFAOYSA-N 300.749 3.221 30 40 DGEB CCSc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 223667655 VWKCLMMKQGLRPF-UHFFFAOYSA-N 304.806 3.287 30 40 DGEB COc1ccccc1OCCn1c(C#N)cc(N)c1CC(C)C 225862596 SUAGFISPOHSDIN-UHFFFAOYSA-N 313.401 3.228 30 40 DGEB N#CCCN(CC(F)(F)F)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 96444432 LKFBYKFMRZWVFQ-CHWSQXEVSA-N 314.282 3.234 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cc1 12831787 SNXGECOBZBELEF-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB CC1(C)[C@]2(C(=O)NCCc3ccccc3)CC[C@@]1(C)/C(=N/O)C2 16712931 KQWQDXWTTJWMPS-CDDVYSJNSA-N 314.429 3.392 30 40 DGEB Cc1ccc(-n2c(C)cc(/C=N/n3c(C)nnc3C)c2C)cc1 6408586 VTMKYEAVWGJAHY-YBFXNURJSA-N 307.401 3.493 30 40 DGEB COc1ccc(/C=N/C[C@H]2OCCc3ccccc32)c(OC)c1 174649 YWIYTZMETRHFOP-FUNKKEAFSA-N 311.381 3.437 30 40 DGEB COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1[N+](=O)[O-] 97082817 HSEIAPAXLVODMO-UHFFFAOYSA-N 303.318 3.016 30 40 DGEB COCCn1c(SCc2cc(C#N)ccc2F)nc(C)c1C 47561712 DBMOXNRELSVIFV-UHFFFAOYSA-N 319.405 3.449 30 40 DGEB Cc1ccc([C@@H](O)C/N=C/c2c(O)ccc3ccccc23)cn1 3206921 GMXLQTFUCHPWMS-ATASCALFSA-N 306.365 3.401 30 40 DGEB CO/N=C/c1ccc(OC)c(OCc2ccc([N+](=O)[O-])cc2)c1 17696862 BDASCLNSERQZPD-LICLKQGHSA-N 316.313 3.163 30 40 DGEB COc1ccc(Cc2noc(-c3ccc(C#N)cc3)n2)cc1OC 4615896 SBNZOOPICQGTAF-UHFFFAOYSA-N 321.336 3.216 30 40 DGEB CCN(CCC#N)C(=O)Nc1cc(OC)ccc1OC(C)C 72309895 ACHDUCAFJSBWCW-UHFFFAOYSA-N 305.378 3.250 30 40 DGEB COc1ccc(CN(C)Cc2ccc(C#N)cc2F)cc1OC 71881439 MSUXPTVXQFVUIP-UHFFFAOYSA-N 314.360 3.347 30 40 DGEB C[S@](=O)Cc1cc(NCc2ccc(C#N)o2)ccc1Cl 180761985 MREDFQLIQGEILS-FQEVSTJZSA-N 308.790 3.295 30 40 DGEB N#Cc1cccc(C(=O)NC[C@@H](O)c2cccc3ccccc23)c1 70760943 CTCATPXYWLZINU-LJQANCHMSA-N 316.360 3.175 30 40 DGEB COc1cc(C)c([C@H](C)NCc2ccc(C#N)o2)cc1OC 237302637 XCBCOOZTXKBCMU-LBPRGKRZSA-N 300.358 3.328 30 40 DGEB O/N=C(/Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F 17000044 CSKPREQAWKWFCQ-OCKHKDLRSA-N 315.213 3.305 30 40 DGEB COc1ccc(COC(=O)Oc2ccc(C#N)cc2)cc1OC 5064193 QPPUDSSCJNTVFT-UHFFFAOYSA-N 313.309 3.291 30 40 DGEB CC(=O)OC1=C(c2ccccc2F)C(=O)c2ccccc2C1=O 500472 PBDBIZLMCOLVFC-UHFFFAOYSA-N 310.280 3.179 30 40 DGEB COC(=O)C[C@@H](C#N)c1ccc(OC)c(OC2CCCC2)c1 1386436 BXPUWQRRZMYRCO-ZDUSSCGKSA-N 303.358 3.187 30 40 DGEB O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccccc1 13496550 NCUODXILFTXELX-VHEBQXMUSA-N 310.422 3.474 30 40 DGEB N#Cc1cccc(C(=O)OCC(=O)c2ccc3c(c2)CCC3)c1 5012867 ABHOMZUIORMRQC-UHFFFAOYSA-N 305.333 3.087 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccccc1C 14562082 TYWAYZAEBXLCGR-UHFFFAOYSA-N 308.381 3.092 30 40 DGEB N#Cc1c(Cl)nsc1NC[C@@H](O)c1ccc(Cl)cc1 71951867 OOOKOZROHZONAI-SNVBAGLBSA-N 314.197 3.467 30 40 DGEB Fc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1 8381970 GDTMOLWOYXUUDV-GIJQJNRQSA-N 306.304 3.091 30 40 DGEB COc1cccc(/C=N\NC(=S)Nc2ccc(F)cc2)c1 33652288 NPOJRBPIKAGTOD-YVLHZVERSA-N 303.362 3.155 30 40 DGEB COc1cc(/C=N/Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O 36046211 CSOMXXDTVVYSPW-LZYBPNLTSA-N 321.720 3.408 30 40 DGEB C=CCC[C@H](C)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 195561773 QXIGVFZSCKGNHO-YOEHRIQHSA-N 302.418 3.050 30 40 DGEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2=O 253617583 XEYANIGWTWXVBC-QDSNELGPSA-N 302.414 3.202 30 40 DGEB Cc1csc([C@H](C#N)C(=O)/C=C/c2ccc(Cl)nc2)n1 89492517 LKNHHAFPHHVBGO-JRBALWBOSA-N 303.774 3.390 30 40 DGEB CCOc1cccc(/C=N/Nc2ccccc2[N+](=O)[O-])c1O 5163131 PORWBFUMTFFEAP-MHWRWJLKSA-N 301.302 3.145 30 40 DGEB N#CCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 5676066 GQDQQKZXVSSDRH-UHFFFAOYSA-N 322.187 3.425 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 4566088 JGIAYVYSCKASJR-NYYWCZLTSA-N 310.309 3.449 30 40 DGEB C=CCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1 32999829 LOSMHIZAPOTBQI-UHFFFAOYSA-N 301.367 3.102 30 40 DGEB N=C(N)N/N=C(/N=N/c1ccccc1)c1ccc(Cl)cc1 8627589 JFIGKXRBONWCTJ-UETGCZNMSA-N 300.753 3.269 30 40 DGEB CC(C)(C)c1ccc(C(=O)[C@H](C#N)C(=O)N2CCCCC2)cc1 103502405 VXXHXGUIPDZJHV-INIZCTEOSA-N 312.413 3.319 30 40 DGEB O=C1/C(=C/c2ccc(F)c(F)c2)CS(=O)(=O)c2ccccc21 28912754 KGTYAEXVFVXXHG-YRNVUSSQSA-N 320.316 3.018 30 40 DGEB O=C1CCCC(O)=C1[C@@H]1c2ccccc2O[C@H]2CCCC(=O)[C@H]21 104674518 FXSPXKAISVIGJI-JENIJYKNSA-N 312.365 3.466 30 40 DGEB CO/N=C\[C@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1 5199845 PMRDGKPDLJOTED-DOGGGESWSA-N 315.394 3.175 30 40 DGEB Cc1cc(C)cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1 14247496 CTKFZHYBXJDKJV-UHFFFAOYSA-N 323.396 3.052 30 40 DGEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccco1 19804829 NGAKXTHKHRUSJY-OAHLLOKOSA-N 321.332 3.021 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccccc1CN(C)C(C)=O 69769325 WPYREAFLRUDBDA-UHFFFAOYSA-N 303.406 3.095 30 40 DGEB CC(C)(C)c1noc(CCCC(=O)Nc2sccc2C#N)n1 95350025 MSSGGRKOVVVACU-UHFFFAOYSA-N 318.402 3.262 30 40 DGEB C=C(C)CN(CC)C(=O)NC[C@H]1CCO[C@H]1c1ccccc1 74575292 TUCIGJFBSOWRCJ-SJORKVTESA-N 302.418 3.372 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/C[C@H]2CCCN3CCCC[C@H]23)cc1 33296154 VCXCNOFLXXFITD-LUHQZAGKSA-N 301.390 3.278 30 40 DGEB Cc1ccccc1Cn1nc(Cc2cccc(F)c2)c(C#N)c1N 225844289 BWNBDOPTTIPHKJ-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CC(C)C[C@@H](CO)NC(=O)Nc1ccc(C(C)(C)C#N)cc1 96409703 OKXRLCRPMHCTDJ-HNNXBMFYSA-N 303.406 3.016 30 40 DGEB N#Cc1ccc(C(=O)NCc2ccc(Br)cc2)cc1 42340216 XTEQQKDKIGIZLF-UHFFFAOYSA-N 315.170 3.251 30 40 DGEB C#CCN(Cc1ccco1)C(=O)[C@@H](C)Oc1cccc(Cl)c1 60183023 OBHSUPHLPQWIJY-CYBMUJFWSA-N 317.772 3.362 30 40 DGEB COc1ccccc1[C@@H](C#N)NC(=O)c1cc2c(F)cccc2[nH]1 68357990 WJYCMJRDPXKPBA-MRXNPFEDSA-N 323.327 3.310 30 40 DGEB CC[C@H]1/C(=N\O)C2=C(CCCC2=O)N2CCc3ccccc3[C@H]12 100741661 ZXXUVWCAVSYNCH-LVGPCEQESA-N 310.397 3.463 30 40 DGEB biogenic N#Cc1ccccc1-c1ccc(COC(=O)[C@H]2CCCO2)cc1 23453796 QRNXQKHZZRCOOO-GOSISDBHSA-N 307.349 3.447 30 40 DGEB Cc1cnc(C)c(OC2CCN(Cc3cccc(C#N)c3)CC2)n1 2087131593 ZJXRHGBACKXXCH-UHFFFAOYSA-N 322.412 3.009 30 40 DGEB COc1ccc([C@H]2CCCN2c2ncccc2C#N)c(OC)c1 32743543 DBRXTOADBNWFRX-MRXNPFEDSA-N 309.369 3.312 30 40 DGEB C=CCN(CC(F)(F)F)C(=O)c1cc(OC)c(C)c(OC)c1 58415059 LLEZHPOGXYJKLG-UHFFFAOYSA-N 317.307 3.203 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCC[C@@H]2c2cccs2)cc1 14077305 OYBPFXROUUUIMP-OAHLLOKOSA-N 312.394 3.362 30 40 DGEB COc1ccc([C@@H](C#N)N2CCC(c3ccccc3)=N2)c(OC)c1 4698807 MGXDWEZRCTUQGU-GOSISDBHSA-N 321.380 3.378 30 40 DGEB CCOC(=O)Nc1ccc(NCc2ccc(C#N)o2)cc1C#N 97235538 OBBHYKMSLMMMDG-UHFFFAOYSA-N 310.313 3.203 30 40 DGEB Cc1cc(C)nc(N/N=C\c2cc(Br)ccc2O)n1 73422036 OHGBRHOHCXGAIT-CHHVJCJISA-N 321.178 3.008 30 40 DGEB CCOc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC#N 15931144 OYUXGNNDBHBKIQ-PTNGSMBKSA-N 320.348 3.480 30 40 DGEB C=CCSc1nnc(NC(=O)c2cc(F)cc(F)c2)s1 6639259 CZJWXNAYITVWKW-UHFFFAOYSA-N 313.354 3.347 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 6067513 UBIBSXMTVJAYTQ-QMNUTNMBSA-N 318.457 3.240 30 40 DGEB in-vitro CC[C@@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccc1)O2 101022996 DGIUXQKRNRYSEY-WZPWBUNQSA-N 320.352 3.051 30 40 DGEB N#Cc1cc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1C#N 1310997 AFOUXPLBMUTXPJ-UHFFFAOYSA-N 310.225 3.039 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(C(=O)O)s2)cc1OC 27123225 PKOKNHUQUUUTIJ-HWKANZROSA-N 318.350 3.360 30 40 DGEB N#Cc1ccc(N[C@H]2CCOC3(CCOCC3)C2)cc1Cl 94367259 RUBWTPFNZBVWRT-AWEZNQCLSA-N 306.793 3.352 30 40 DGEB C=CCC[C@@H](C)Nc1cccc(C(=O)N2CCC[C@H](O)C2)c1 195561771 QXIGVFZSCKGNHO-PBHICJAKSA-N 302.418 3.050 30 40 DGEB CN(C)c1ncc(N=C(O)[C@@]2(C)CCc3ccccc3C2)cn1 328658152 QNUIAECFWHLDIH-SFHVURJKSA-N 310.401 3.326 30 40 DGEB C=CCCCc1nc(C2(COCc3ccccc3)COC2)no1 585120215 AEIHUSLMYQIUCF-UHFFFAOYSA-N 314.385 3.063 30 40 DGEB N#Cc1cccc(N2CCC(N3CCc4sccc4C3)CC2)n1 1776001369 PJUVAQVVZIYYNC-UHFFFAOYSA-N 324.453 3.042 30 40 DGEB N#Cc1cccc(NC(=O)c2c(Cl)nc3sccn23)c1 3230616 NCBLCIQTOWFDHY-UHFFFAOYSA-N 302.746 3.173 30 40 DGEB N#C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1 103502629 GTKHPCSPLLBIOM-SFHVURJKSA-N 318.376 3.298 30 40 DGEB C/N=C(/NCC1(c2ccccc2)CC1)N1CCc2ccccc2C1 72271838 AYZARYNFNQOZHI-UHFFFAOYSA-N 319.452 3.352 30 40 DGEB COc1ccccc1/N=C(\C)c1c(O)c2ccccc2n(C)c1=O 101161218 YUELXQRLCZAMMY-UDWIEESQSA-N 322.364 3.393 30 40 DGEB O=C1CCCC2=C1[C@H](c1ccccn1)c1cc3c(cc1N2)OCO3 18196698 HTECNFXNPCQHEO-SFHVURJKSA-N 320.348 3.375 30 40 DGEB COc1ccccc1CN/N=C(\C)c1ccc(OC)c(OC)c1 20762423 LEEIPGHMGQTKJA-DEDYPNTBSA-N 314.385 3.226 30 40 DGEB COC(=O)COc1nc(C2CCCCC2)c2c(c1C#N)CCC2 32092552 XZIXMBDBMLVKAP-UHFFFAOYSA-N 314.385 3.041 30 40 DGEB C#CCOC(=O)c1cc(-n2cccc2)ccc1N1CCCCC1 226278691 GUNJCMZDPPGACE-UHFFFAOYSA-N 308.381 3.258 30 40 DGEB N#CCN(C(=O)Cn1cc(-c2ccccc2)cn1)c1ccccc1 69709090 KUOWVCKYIXIAQI-UHFFFAOYSA-N 316.364 3.107 30 40 DGEB CC1(C)OB(c2ccc(NCC3CCCCC3)nc2)OC1(C)C 169858360 SSFGOSPKVWPAJV-UHFFFAOYSA-N 316.254 3.373 30 40 DGEB N#Cc1ncccc1N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1888842697 VGYFKTWZUVZESV-STQMWFEESA-N 313.792 3.176 30 40 DGEB N#CC1(c2ccccc2)CCN(c2ccnc(C3CC3)n2)CC1 1888904135 YGBIWWRCFIQOIW-UHFFFAOYSA-N 304.397 3.416 30 40 DGEB C=CCOC[C@@H]1C[C@@H]2OCCN(Cc3ccc(F)cc3)[C@@H]2C1 107257716 BOJGAKMHKLZJOQ-JQHSSLGASA-N 305.393 3.008 30 40 DGEB C[C@H](NCc1cccc(Cn2cncn2)c1)c1cccc(C#N)c1 97034425 KDSYCSRKWDFAIP-HNNXBMFYSA-N 317.396 3.049 30 40 DGEB CN(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1 5688259 MGKZWTDSFJZBQQ-KRWDZBQOSA-N 310.357 3.181 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)CCc1ccccc1 4959131 SOGOCXZPXALRNT-CVEARBPZSA-N 322.408 3.463 30 40 DGEB Cc1ccc2c(c1)/C(=N/Nc1ccccc1)C(=O)N2C1CSC1 223720341 UMBQOAOALHMDMT-JZJYNLBNSA-N 323.421 3.273 30 40 DGEB N#Cc1cccc(NC(=O)N[C@@H]2CCO[C@@H]2c2ccccc2)c1 83063136 OIAKKXJJXOAOJU-IAGOWNOFSA-N 307.353 3.210 30 40 DGEB COc1ccccc1O[C@H]1CCCN(c2cc(C)ncc2C#N)C1 577843333 BEMYWBLNXZGCPI-INIZCTEOSA-N 323.396 3.318 30 40 DGEB CC[C@@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(=O)(=O)CC 96524617 QXLQTSAQZBIVOQ-NUFCYMDASA-N 324.229 3.385 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1ccn(-c2ccccc2Cl)n1 50583609 VZMXYJQZBIFATA-GFCCVEGCSA-N 316.792 3.147 30 40 DGEB O=S(=O)(c1ccccc1)[C@H](/C=N\O)/C=C/c1ccccc1 13545352 RSFXRQKFVUEUFL-BWZFZZRHSA-N 301.367 3.002 30 40 DGEB N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1 13998620 JREGHGJKLPIJNQ-UHFFFAOYSA-N 308.366 3.007 30 40 DGEB C=CCN1CCC(OC(=O)[C@@](O)(/C=C/CC)C2CCCC2)CC1 1641774 XQKHEGYSDODBLT-GIHFNCESSA-N 321.461 3.068 30 40 DGEB C=CCSc1nnc(NC(=O)Cc2ccc(C)cc2)s1 8751180 ZNIQVWWUROMXPU-UHFFFAOYSA-N 305.428 3.306 30 40 DGEB Cc1cc(C)c(C#N)c(N2CCC(Oc3nccs3)CC2)n1 2086881838 JOKHGSOGRGTUGD-UHFFFAOYSA-N 314.414 3.074 30 40 DGEB N#Cc1cn(CC(=O)NCCCc2ccccc2)c2ccccc12 51319104 VIYFXMBVLSKPBR-UHFFFAOYSA-N 317.392 3.262 30 40 DGEB N#Cc1cccnc1NCCNC(=O)c1cc2ccccc2s1 32933031 QMLJIOGFSXAKFB-UHFFFAOYSA-N 322.393 3.010 30 40 DGEB Fc1cccc(Cl)c1/C=N/N1CCN(c2ccccn2)CC1 100573069 HBNBNDIKLRUQQB-UDWIEESQSA-N 318.783 3.030 30 40 DGEB COc1cc2c(cc1/C=N\c1cccc(C(=O)O)c1C)OCO2 409094617 DWCBPAJVWKMHQP-LSCVHKIXSA-N 313.309 3.181 30 40 DGEB CCc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 5335775 RVQWFLAZBHWRJL-VQHVLOKHSA-N 307.349 3.476 30 40 DGEB COc1cc(C(=O)/C=C/c2ccc(-n3ccnc3)cc2)ccc1O 7900624 SMQRJEDBMSMVQN-XBXARRHUSA-N 320.348 3.483 30 40 DGEB N#C[C@H](NC(=O)C[C@H]1CCOc2ccccc21)c1ccsc1 96410126 ZXZVXDMZVZSKFG-DOMZBBRYSA-N 312.394 3.385 30 40 DGEB N/C(=N/OCc1cnc(Cl)s1)c1cccc(Cl)c1 84367339 GVLBWPSVJAURDA-UHFFFAOYSA-N 302.186 3.287 30 40 DGEB N#C[C@@H](NC(=O)c1ncoc1-c1cccs1)c1ccsc1 95393266 IFLIOSXNHSLIIM-SNVBAGLBSA-N 315.379 3.459 30 40 DGEB O[C@@H](C#CCN1CCCC[C@@H]1c1cccnc1)c1ccccc1 55243824 ZDUIFRUINDFUOW-UXHICEINSA-N 306.409 3.346 30 40 DGEB biogenic C=CCc1ccccc1OC[C@@H](O)CN1C[C@@H](C)C[C@@H](C)C1 37530333 SGJBLJQBDGOGHY-JZXOWHBKSA-N 303.446 3.133 30 40 DGEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2cc(F)c(F)c(F)c2)n1 78410986 CNEJCUZSLKXILJ-JTQLQIEISA-N 305.259 3.001 30 40 DGEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)NO 226290441 KPFFYPMKSXWEMF-ZZXKWVIFSA-N 308.677 3.027 30 40 DGEB CCOC(=O)[C@]1(CF)CC=C(B2OC(C)(C)C(C)(C)O2)CC1 710676948 SIHGTAMOYNWLBE-MRXNPFEDSA-N 312.190 3.247 30 40 DGEB Cc1cccc(C)c1NC(=O)CNc1ccc(C#N)cc1[N+](=O)[O-] 12534042 QWWURMDCIRPUHG-UHFFFAOYSA-N 324.340 3.134 30 40 DGEB COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](C)CC3)cc1 20501947 SOBHUJZKQJHYPI-NSHDSACASA-N 321.380 3.114 30 40 DGEB COc1ccc(OCc2nc(C#N)c(NCC(C)C)o2)cc1 108498 ILRIAAUKXYGKOD-UHFFFAOYSA-N 301.346 3.202 30 40 DGEB Cc1cccc2c1cnn2CCCNC(=O)c1cccc(C#N)c1 72239536 OAAKAQNYDDLRRY-UHFFFAOYSA-N 318.380 3.037 30 40 DGEB N#Cc1cccc(CS(=O)(=O)Cc2cccc(Cl)c2)c1 58238497 MIBBHTJMPWTKHQ-UHFFFAOYSA-N 305.786 3.327 30 40 DGEB C=C(C)Cn1c(SCC#N)nc2sc3c(c2c1=O)CCC3 2362143 MICAXTDDXRIIEZ-UHFFFAOYSA-N 317.439 3.138 30 40 DGEB CCSc1nncn1/N=C/c1cc(Br)cs1 36611453 UDKWIWKQMYLQSR-UUILKARUSA-N 317.237 3.096 30 40 DGEB N#Cc1ccc(CN2CCC[C@@H](c3noc(C4CC4)n3)C2)cc1 72299942 GOCKREMBXUNZBC-MRXNPFEDSA-N 308.385 3.198 30 40 DGEB N#Cc1cccc(NC(=O)c2ccccc2OC[C@H]2CCCO2)c1 12939930 AKNVYVBADSYUNX-MRXNPFEDSA-N 322.364 3.368 30 40 DGEB COc1cccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1 4920940 LPFRHIDNSDKBJM-RQZCQDPDSA-N 304.733 3.493 30 40 DGEB Cc1csc([C@H](C#N)C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)n1 68721783 LJAYWXCFXOBHDC-MWLCHTKSSA-N 322.336 3.374 30 40 DGEB N#Cc1ccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)cc1 71832862 BQGJVLDJRKYHJZ-MRXNPFEDSA-N 320.314 3.400 30 40 DGEB C#CCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1OC 408556326 IVOWNZUJILPUTR-UHFFFAOYSA-N 312.325 3.228 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2C#N)C1 79859725 YGEVJSKFWNCGJU-CQSZACIVSA-N 301.390 3.052 30 40 DGEB CCOC1(C(=O)Nc2ccc(OC)cc2C#N)CCCCC1 225829997 HNELSDVVCOFOEW-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB COc1cc(/C=[N+](/C)[O-])ccc1OCc1ccc(Cl)cc1 1402981 MBMRRFCOVSNNRN-ZDLGFXPLSA-N 305.761 3.487 30 40 DGEB Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc([C@@H]3CO3)cc2)c1 1772768816 IELJHNIVCXDKQD-KRWDZBQOSA-N 322.364 3.240 30 40 DGEB CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1 261546 KRQHOSLLQUDQSY-SFHVURJKSA-N 321.376 3.214 30 40 DGEB Cc1cc(O)c(C(=O)/C=C/c2ccccc2OC(F)F)c(=O)o1 102448812 QBZOTVMBACZJAH-VOTSOKGWSA-N 322.263 3.151 30 40 DGEB Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N(C)CC#N 97083141 LENZKWPXEZYNFO-UHFFFAOYSA-N 323.274 3.264 30 40 DGEB O=C(Cc1c(F)cccc1Cl)NCC#Cc1ccccc1 22416880 MFTBHDUUYKYKQH-UHFFFAOYSA-N 301.748 3.190 30 40 DGEB CCO/C=N\c1ccc(-n2cnc3c(Cl)ncnc32)cc1C 104080106 BEHLDUJTCBAKQA-UKWGHVSLSA-N 315.764 3.474 30 40 DGEB CCCCCCCCCC[N+](C)(C)CC(=O)N1CCOCC1 100931343 SLPUBSQBUCPOER-UHFFFAOYSA-N 313.506 3.062 30 40 DGEB COc1ccc(N/C=C(\Br)C(=O)C(F)(F)F)cc1 105906808 MGRNLAYRBVWXAV-TWGQIWQCSA-N 324.096 3.475 30 40 DGEB O=[N+]([O-])c1ccc(Oc2cccc(/C=N\O)c2)c([N+](=O)[O-])c1 409082644 QMPCPXCCJZIWCW-ZSOIEALJSA-N 303.230 3.103 30 40 DGEB COc1ccc(Nc2ncc(C#N)cc2Cl)cc1NC(C)=O 71908216 CFBLPKLMTFAUGU-UHFFFAOYSA-N 316.748 3.317 30 40 DGEB S=C(N/N=C1/CCc2c(Cl)cccc21)NC1CCCC1 84494313 VDAWQWCUHJOTER-JXAWBTAJSA-N 307.850 3.397 30 40 DGEB C[C@H](Nc1ccc(Cl)cc1Cl)C(=O)NC[C@@H](C)C#N 95396521 VTNWSSXEOQZIJL-IUCAKERBSA-N 300.189 3.070 30 40 DGEB COc1ccc([C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)cc1 38566458 IBZVBDDPOLTGFF-QGZVFWFLSA-N 306.365 3.197 30 40 DGEB C#CCOc1ccc2ccccc2c1/C=N/n1c(C)n[nH]c1=S 45926751 WKRYMMAPIDJLHI-WOJGMQOQSA-N 322.393 3.297 30 40 DGEB CC1CCN(c2c(N)cc(C#N)n2Cc2ccccc2F)CC1 225866825 GNNIBMUYCBRYNX-UHFFFAOYSA-N 312.392 3.366 30 40 DGEB CC(C)Cc1n[nH]c(/N=C(\O)Cn2ccc3ccc(F)cc32)n1 95472187 VIGWKHUKTQMYBO-UHFFFAOYSA-N 315.352 3.385 30 40 DGEB N#CCCCSc1nc(COc2ccc(Cl)cc2)n[nH]1 68932578 DIDFXQRTXSZWFB-UHFFFAOYSA-N 308.794 3.433 30 40 DGEB CC(=O)/C(=C/c1ccc(Cl)cc1Cl)C(=O)CCN(C)C 1589111 KGMXOOHBUPUEKL-JYRVWZFOSA-N 314.212 3.487 30 40 DGEB CCOc1ccc(OCCOC(=O)c2cccc(C#N)c2)cc1 2634866 BHBBSMXYXBSWQY-UHFFFAOYSA-N 311.337 3.193 30 40 DGEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 12560110 FJGZKIZYIBGMDF-QGZVFWFLSA-N 316.364 3.412 30 40 DGEB N#Cc1ccc(NC(=O)CCN2CCc3sccc3C2)cc1 26343775 HFHPSISIYIEQDR-UHFFFAOYSA-N 311.410 3.007 30 40 DGEB COc1ccc(NC(=O)O[C@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1 101019064 QZRAZJPLWWPGSQ-KXWBMRQOSA-N 315.369 3.056 30 40 DGEB C=C(F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 2573962 PPQCLSSVNOGTKE-UHFFFAOYSA-N 304.108 3.184 30 40 DGEB N#Cc1ccccc1COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] 7005305 WWOFMSIIUYOCFK-UHFFFAOYSA-N 316.700 3.477 30 40 DGEB CC(C)N(CCC#N)C(=O)CCc1nc2ccccc2s1 69530800 GSLBMQSQPVFAQM-UHFFFAOYSA-N 301.415 3.380 30 40 DGEB COc1ccccc1N1CC[C@H](CNCc2cccc(C#N)c2)C1 71851723 HAQXBMJGVBDODM-GOSISDBHSA-N 321.424 3.183 30 40 DGEB N#Cc1ccc(N2CCCCC[C@@H]2C[C@@H](O)c2ccco2)nc1 84429509 ZACCYULIGKKCSL-HZPDHXFCSA-N 311.385 3.419 30 40 DGEB COc1cc(/C=N/c2ccc(O)cc2)ccc1O[C@@H](C)C(=O)O 409014690 YBMYWVQDPGAYCR-HPAYWCODSA-N 315.325 3.003 30 40 DGEB CCc1nn(C2CC(Oc3ccccc3)C2)c(=O)c(C#N)c1CC 530103522 LMYNWGAOMCVPFK-UHFFFAOYSA-N 323.396 3.022 30 40 DGEB CCOC(=O)c1sc(OCc2ccc(C)cc2)c(C#N)c1N 225850427 RRQRSJNUUSYDIJ-UHFFFAOYSA-N 316.382 3.266 30 40 DGEB N#Cc1c(Cc2ccccc2)nn(Cc2ccccc2F)c1N 225841002 ZMWZSYRYAMNZHP-UHFFFAOYSA-N 306.344 3.115 30 40 DGEB O=S(=O)(CC1CC1)/N=C(\O)C1(Cc2ccccc2)CCC1 96466250 ROOABJOBMQYXKR-UHFFFAOYSA-N 307.415 3.096 30 40 DGEB C=CC[C@@H](CC)NC(=O)NCc1ccc(C)nc1N1CCCC1 252509296 YJWZRVJUCBNXAQ-MRXNPFEDSA-N 316.449 3.144 30 40 DGEB CN(Cc1ccccc1)C(=O)[C@@H](C#N)C(=O)c1ccoc1C1CC1 252496776 PRPUJXWTQVATAC-INIZCTEOSA-N 322.364 3.138 30 40 DGEB O=C1C=C(Cl)[C@H]2C=CC3=C4C2=C1C=C[C@@H]4C(Cl)=CC3=O 97961161 YBQUXRYDCWDOSA-HTQZYQBOSA-N 303.144 3.362 30 40 DGEB COc1cccc(-n2ccnc2SC[C@@H](C#N)CCC#N)c1 66398959 XXPDDMXSZMOOBI-CYBMUJFWSA-N 312.398 3.417 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=N\c1ccc(N(C)C)cc1 16161039 ASAZWLJLSPILII-ZPHPHTNESA-N 306.369 3.248 30 40 DGEB C[C@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1COc2ccccc2O1 341172 HAHZFCSYJIIQEB-BXZUDYATSA-N 312.325 3.242 30 40 DGEB C[C@H]1C[C@@H]1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 20751736 HGZBISYGOHEAKV-IFEYXZSHSA-N 313.397 3.066 30 40 DGEB C=CCOc1ccc(C(=O)Nc2nnc(CCC)s2)cc1 27794645 GIBPRAGFDNYOCD-UHFFFAOYSA-N 303.387 3.308 30 40 DGEB Cc1ccccc1-n1c(SCC#N)nnc1-c1ccncc1 3572708 XOMKBWCFDQKQGB-UHFFFAOYSA-N 307.382 3.253 30 40 DGEB CCN(C(=O)NCc1ccccn1)[C@H](C)c1ccc(C#N)cc1 69440447 BAKJFYDFFJUPHP-CQSZACIVSA-N 308.385 3.246 30 40 DGEB N#Cc1nnc2ccccc2c1NC[C@H]1OCCc2sccc21 78479967 KUKLISLZMFOFFK-OAHLLOKOSA-N 322.393 3.289 30 40 DGEB CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NCc2ccc(C#N)o2)C1 131368771 ZSJPYICUGGCOQJ-STQMWFEESA-N 319.405 3.077 30 40 DGEB Cc1sc2ncnc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1C 4349505 PCTMKIVBPHQKFQ-FZSIALSZSA-N 317.330 3.255 30 40 DGEB N#C/C(=N\Nc1ccccc1C(F)(F)F)C(=N)N1CCCCC1 62886 GVROIBLAMZZMKI-LPMZWTLGSA-N 323.322 3.460 30 40 DGEB Cc1nc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc2n1C 349760 JVTAXPMISWJPRG-RQZCQDPDSA-N 310.313 3.246 30 40 DGEB N#C[C@H](C(=O)/C=C/c1cccc(Cl)c1)C(=O)N1CCCCC1 103502468 HNJMJXIFEQJYFL-MVGZEHJDSA-N 316.788 3.075 30 40 DGEB N#Cc1ccccc1NC(=O)CCN(Cc1ccco1)C1CC1 58440720 LIAIFBSKCKDQDD-UHFFFAOYSA-N 309.369 3.144 30 40 DGEB CCCN1C(=O)N/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O 409238974 XWNRBHCABZQOEZ-XNTDXEJSSA-N 321.336 3.121 30 40 DGEB C=CCNC(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 48319561 GZZZTKSQJFGBTO-UHFFFAOYSA-N 307.353 3.445 30 40 DGEB COC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)=O 5444859 DGXOMGDXITXFAI-NTEUORMPSA-N 315.281 3.000 30 40 DGEB C#CCOc1c(Br)cc(C=O)cc1Br 4739293 BHBMVGBGXCGLPJ-UHFFFAOYSA-N 317.964 3.036 30 40 DGEB C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O 4721206 HBNWWAPEFHXKKT-QMNUTNMBSA-N 318.457 3.240 30 40 DGEB biogenic,in-vitro CSC[C@@H](CCO)Nc1ccc(C(F)(F)F)cc1C#N 96466421 XPKZORHWQKOIND-LLVKDONJSA-N 304.337 3.103 30 40 DGEB CC(=O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]3CCC(=O)C=C3CC[C@]12O 257345902 MTOXZVWSLUDZLD-XHHHBCLVSA-N 316.441 3.448 30 40 DGEB C[C@H]1CN/C(=N/c2ccccc2/N=C2/NC[C@H](C)S2)S1 5534148 UHGYHTYYXRURLK-UWVGGRQHSA-N 306.460 3.111 30 40 DGEB C=CCN1CCCC12CCN(C(=O)[C@H]1CC[C@H](C)CC1)CC2 2055822709 KUJCRGKDBUWXJJ-QAQDUYKDSA-N 304.478 3.456 30 40 DGEB C#CCn1/c(=N/C(=O)c2ccccc2)sc2cccc(C)c21 100909821 QKCSRJDHEZPETE-HNENSFHCSA-N 306.390 3.386 30 40 DGEB C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CCOC 217764697 DLRCDBOUSCEDCS-UHFFFAOYSA-N 317.385 3.338 30 40 DGEB N#C[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc2ncccc12 61721067 CYIRXISVHGMFNH-CQSZACIVSA-N 317.348 3.261 30 40 DGEB C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1 3445465 ADALCYXRLBGHFK-UHFFFAOYSA-N 312.807 3.117 30 40 DGEB C=CCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 4671339 QOFQROIFEMTNJS-UHFFFAOYSA-N 311.403 3.107 30 40 DGEB COc1ccc(N/C(N)=N/CCc2ccc(O)cc2)cc1Cl 72272440 KWHRMWLZOIKNCC-UHFFFAOYSA-N 319.792 3.024 30 40 DGEB N#C[C@@H](NC(=O)CCC1CCC1)c1cnn(-c2ccccc2)c1 95407922 FWCKVEOKCZRZNP-QGZVFWFLSA-N 308.385 3.133 30 40 DGEB C=C(Br)CN1CCC(C(=O)c2ccc(O)cc2)CC1 95431533 URFGIBDIULVRKW-UHFFFAOYSA-N 324.218 3.196 30 40 DGEB CCOc1cc2c(cc1/C=N/c1ccc3c(c1)OCO3)OCO2 409102013 ZPBXTCYLQFFSDM-QGMBQPNBSA-N 313.309 3.293 30 40 DGEB CC(C)N(CC#CCNC(=O)c1cc2ccccc2o1)C(C)C 75164485 MEDNWGQYKJIEOV-UHFFFAOYSA-N 312.413 3.285 30 40 DGEB CCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)c(C#N)c1 225811019 KIYJQLPDMMMCTG-UHFFFAOYSA-N 316.401 3.491 30 40 DGEB C[C@@H]1[C@@H](NC(=O)c2ccc(NC(=O)CC#N)cc2)CCC[C@H]1C 103434928 XYHDKIQLNGXSAM-WWGRRREGSA-N 313.401 3.093 30 40 DGEB N#C[C@H](C(=O)Nc1ccccc1Cl)C(=O)c1ccc(F)cc1 103504359 ZDKBRLRWRODOPK-LBPRGKRZSA-N 316.719 3.440 30 40 DGEB CCOc1c(Cl)cc(C(=O)N(CC)C[C@H](C)C#N)cc1OC 56409430 XMPCLSYDKCAIRB-LLVKDONJSA-N 324.808 3.369 30 40 DGEB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C#N 22259027 GHLDHIOYGPUADO-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB C[C@@H](CC#N)N(C)C(=O)Nc1cc(F)cc(N2CCCC2)c1 86284942 DKBLHYJSWGWZCT-LBPRGKRZSA-N 304.369 3.192 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)N[C@@H](c1ccccc1)C(F)(F)F 133833392 RCKYYZDDSPIGFR-YPMHNXCESA-N 313.323 3.481 30 40 DGEB CC1(C)OB(c2ccnc(OC3CCCCC3)c2)OC1(C)C 169968974 POAHQORTFYQKDX-UHFFFAOYSA-N 303.211 3.092 30 40 DGEB N#Cc1cc2ccccc2nc1N1CC(N2C[C@@H]3CCC[C@H]3C2)C1 1889130264 LFORTQBFTMBKTO-HOTGVXAUSA-N 318.424 3.027 30 40 DGEB Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)cc1 3543206 RRQYOHLNTZPYML-UHFFFAOYSA-N 321.409 3.131 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)CCc2ccsc2)c1 103504105 YTUZOOFLXAWBFD-HNNXBMFYSA-N 312.394 3.337 30 40 DGEB Cc1ccccc1-n1c(SCC#N)nnc1-c1cccnc1 3341616 UMQUTYNVEOGHTL-UHFFFAOYSA-N 307.382 3.253 30 40 DGEB CC[C@](C)(C#N)NC(=O)CCc1ccccc1OC(F)(F)F 66645191 FVLAOYGBNKULSC-CQSZACIVSA-N 314.307 3.326 30 40 DGEB CN(CCO)c1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 20986247 XJLOUVRQVSMTOU-XSFVSMFZSA-N 320.396 3.109 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1F 7336058 LXQXYCZKPOQOIN-XBXARRHUSA-N 300.285 3.429 30 40 DGEB CN(C)C1(CNc2ccc([N+](=O)[O-])cc2C#N)CCCCC1 8050571 OOXCZSMSXCFWDW-UHFFFAOYSA-N 302.378 3.143 30 40 DGEB O=C1N/C(=N\C2CCCC2)S/C1=C/c1ccc(F)c(F)c1 96288943 YCACHPAWJOTBOD-MDWZMJQESA-N 308.353 3.467 30 40 DGEB C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 77313095 GFNJDRLFFJDJAC-FLVPGIQOSA-N 312.409 3.242 30 40 DGEB in-vitro COc1ccc(N/N=C2/C=C(c3ccc(OC)cc3)OC2=O)cc1 408724710 DRHIKKSFNXSUTD-SILNSSARSA-N 324.336 3.070 30 40 DGEB N#Cc1c(N)nc(SCc2cccc(F)c2)nc1C1CC1 225894007 NVUBTIHHWPKTRW-UHFFFAOYSA-N 300.362 3.239 30 40 DGEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1cccs1 225124178 UPJOZWPVQBLQJM-UHFFFAOYSA-N 309.412 3.138 30 40 DGEB Cc1nn(C)c(C)c1C[C@H](C)/N=C(/O)c1cc[nH]c1C(C)C 330611453 OZZWRGMFOUTLAM-NSHDSACASA-N 302.422 3.424 30 40 DGEB N#Cc1ccc(N2CCC(Nc3ccc(Cl)cn3)CC2)nc1 96429834 AKCIHAQXICRFGM-UHFFFAOYSA-N 313.792 3.083 30 40 DGEB Cn1c(CS(=O)(=O)c2ccccc2)c(C#N)c2ccccc21 54483 XTVWZQBZIMXNRF-UHFFFAOYSA-N 310.378 3.024 30 40 DGEB CN1C(=O)/C(=N\Nc2cccc3cccnc23)c2ccccc21 100260698 IHKOCEFUBOOVGZ-FXBPSFAMSA-N 302.337 3.027 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(C)c1 6206938 RXPOPLKDYCSYFM-SFQUDFHCSA-N 322.817 3.351 30 40 DGEB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(C#N)c1 7831349 QXPPFJQVQPESCS-UHFFFAOYSA-N 316.364 3.016 30 40 DGEB Cc1nc(C)c(CCNc2ccc([N+](=O)[O-])c(C#N)c2)s1 97144828 YTEAKFMVMZUMGO-UHFFFAOYSA-N 302.359 3.194 30 40 DGEB Cn1cc(C#N)cc1C(=O)O[C@@H]1CCCC[C@H]1C(F)(F)F 95409365 YNJOSAALJMKFBB-ZYHUDNBSSA-N 300.280 3.175 30 40 DGEB N#Cc1ccc(CN2CCC(OCc3ccc(F)cc3)CC2)o1 95999442 AKZYPZXBLUVDFF-UHFFFAOYSA-N 314.360 3.472 30 40 DGEB Cc1cc(N2CCC[C@H](c3ncc4n3CCCC4)C2)c(C#N)cn1 521395874 PYJMBXFOZYIOGN-HNNXBMFYSA-N 321.428 3.179 30 40 DGEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 224577109 WVJUFKUWEVDHRN-UHFFFAOYSA-N 317.410 3.467 30 40 DGEB C=C(C)CN(CC)C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 21007229 PINXIWWQKAKMAI-NSHDSACASA-N 304.415 3.158 30 40 DGEB CCCCCCCn1c(=N)n(CC(=O)OC)c2ccccc21 102452496 JAIBFBGVWBZXOU-UHFFFAOYSA-N 303.406 3.066 30 40 DGEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1ccco1 536069 RDAXVUPQSXIBCI-UHFFFAOYSA-N 310.269 3.327 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)/C=C/c2ccc(C)o2)c1 103504065 ODDVHXJQMOTWGR-ROJDOSBLSA-N 308.337 3.257 30 40 DGEB N#CCc1ccc(NC(=O)CNc2ccc(F)c(F)c2F)cc1 11041545 JOWNDUOXDSLJNM-UHFFFAOYSA-N 319.286 3.221 30 40 DGEB C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccncc1 4680245 AHUAWJXTZOUXRM-AWQFTUOYSA-N 309.398 3.411 30 40 DGEB O=C(CN1CCS/C1=N\C(=O)c1ccccc1)c1ccccc1 5602430 PYZSAVJVWWJZHR-HNENSFHCSA-N 324.405 3.115 30 40 DGEB N#Cc1ccccc1COC(=O)/C=C/c1ccc2c(c1)OCO2 6887297 ZPUMCAVUSJMOEU-SOFGYWHQSA-N 307.305 3.044 30 40 DGEB COCCn1c(C)cc(/C=N/Nc2cccc([N+](=O)[O-])c2)c1C 5965730 PNSMRMVGBNUERD-GZTJUZNOSA-N 316.361 3.106 30 40 DGEB C=C(C)[C@H]1CC=C(COC(=O)C2CCN(C(C)=O)CC2)CC1 76094711 FSOPBJXCCVJAKO-INIZCTEOSA-N 305.418 3.091 30 40 DGEB N#C[C@H]1CCC[C@@H]1NC(=O)c1c(F)cccc1Br 95408031 UYLXCIYIWSVKRC-KCJUWKMLSA-N 311.154 3.010 30 40 DGEB CC(=O)C[C@H](C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 89894476 NVTNNNUZLRJESO-ZDUSSCGKSA-N 322.364 3.448 30 40 DGEB O=C1/C(=C/c2ccccc2)[C@H](N2CCOCC2)c2ccccc21 31672996 DYAVLDWRFNTCKU-YWXUCKCNSA-N 305.377 3.340 30 40 DGEB CC[C@@H](C)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 46933504 YUUTXTLYPZNNLB-SECBINFHSA-N 300.280 3.484 30 40 DGEB CC(=O)C1=C(NC(=O)c2ccc3ncccc3c2)C[C@@H]2[C@H]1C2(C)C 485945 CNMOQRIXPYGNDE-RDTXWAMCSA-N 320.392 3.484 30 40 DGEB biogenic Cc1cc(Br)c2oc(C(=O)N[C@@H](C)C#N)cc2c1 97082683 NHKXFCXQVDIOJP-QMMMGPOBSA-N 307.147 3.146 30 40 DGEB N#Cc1ccc(C(=O)/N=c2/ccccn2Cc2ccccc2)cc1 105512475 KTWUYQCUMAHFQU-QOCHGBHMSA-N 313.360 3.149 30 40 DGEB C/N=C(/NC[C@@H](c1cccc(OC)c1)N(C)C)c1cccs1 57991437 OCVPLNDJODRSIL-HNNXBMFYSA-N 317.458 3.026 30 40 DGEB C/C(=N\Nc1nncc2ccccc12)c1nc2ccccc2[nH]1 101160748 KBTSIJKTIOPHCV-SRZZPIQSSA-N 302.341 3.342 30 40 DGEB COc1cc(C)c(/C=N/OCc2ccccc2C#N)cc1OC 408596088 PHKTXTXVGHVTHN-RGVLZGJSSA-N 310.353 3.435 30 40 DGEB CN(C[C@@H]1COc2ccccc2O1)/C(S)=N/C1CCCCC1 13684988 CSAQGIFZPAFMLU-CQSZACIVSA-N 320.458 3.377 30 40 DGEB CCc1ccc(CN(C)C(=O)COc2ccc(C#N)cc2)cc1 5172731 VMJFAFHDDQRURN-UHFFFAOYSA-N 308.381 3.158 30 40 DGEB N#Cc1ccc(Oc2cccc(C(=O)NC3=NCCS3)c2)cc1 78481924 GYYZEGBKVCPPJS-UHFFFAOYSA-N 323.377 3.183 30 40 DGEB CCC[C@H](C)S(=O)(=O)/N=C(\O)C[C@H](C)c1c(C)noc1C 95436853 AFYNBDABEAJNGK-UWVGGRQHSA-N 316.423 3.260 30 40 DGEB COc1ccc2ccccc2c1-c1cc(CN(C)CC#N)on1 96496393 CVUDRLVQDUEADL-UHFFFAOYSA-N 307.353 3.459 30 40 DGEB OCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083806379 PLWQHHZCUGZLRY-UHFFFAOYSA-N 308.140 3.059 30 40 DGEB COc1nc(N)c(C#N)c(-c2cccc(Cl)c2Cl)c1C#N 19152649 DNGHVXPCNIROKN-UHFFFAOYSA-N 319.151 3.390 30 40 DGEB CN(Cc1ccc(Br)o1)C(=O)c1cccc(C#N)c1 41396303 OVARXUBVARRFEV-UHFFFAOYSA-N 319.158 3.186 30 40 DGEB N#Cc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(F)F 2805277 YFSOUHKYBMYNLE-UHFFFAOYSA-N 316.311 3.208 30 40 DGEB C=CCOc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1 29300623 AQZPETKNCVTSRU-UHFFFAOYSA-N 315.344 3.199 30 40 DGEB COc1ccc(-c2cc(C#N)nc(N3CCCCCC3)n2)cc1 1243076 VSRFYVQAAYVDIM-UHFFFAOYSA-N 308.385 3.404 30 40 DGEB N#Cc1ccc(CN2CCC[C@H](c3noc(C4CC4)n3)C2)cc1 72299941 GOCKREMBXUNZBC-INIZCTEOSA-N 308.385 3.198 30 40 DGEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1cccc([N+](=O)[O-])c1 111912441 CTLAHSFRFBSFAD-WBRBSAKNSA-N 322.328 3.236 30 40 DGEB C/C(=C\C(=O)CC(=O)NC1CCCCC1)NC1CCCCC1 96319607 YJVWDJUINXMQBF-WYMLVPIESA-N 306.450 3.221 30 40 DGEB N#Cc1ccc(NCCOc2ccc3c(c2)OCO3)cc1Cl 78524977 HKAAJKHJKFGUQW-UHFFFAOYSA-N 316.744 3.431 30 40 DGEB O=C1C=C(NCCCOC[C@@H]2CCCO2)CC2(CCCCC2)C1 84544011 QOOVMPOBYHYUBG-SFHVURJKSA-N 321.461 3.359 30 40 DGEB CN(C)c1ccc(CCCNC(=O)Nc2ccc(C#N)cc2)cc1 31664710 MFLJUAWYDSOXIR-UHFFFAOYSA-N 322.412 3.379 30 40 DGEB C=CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccs1 225132139 XLAWRQMXXXPCLM-UHFFFAOYSA-N 318.423 3.195 30 40 DGEB CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 225813033 UFONKEPHGUHDPS-KPZWWZAWSA-N 316.401 3.489 30 40 DGEB N#C[C@@H](C(=O)Nc1ccc(F)c(F)c1)c1nc2ccccc2[nH]1 97097955 KVUFPHKXVOLTFE-SNVBAGLBSA-N 312.279 3.087 30 40 DGEB N#Cc1ccncc1C(=O)N1C[C@@H](c2ccccc2)C2(CCC2)C1 333941505 PBBDMVORGWWVOJ-SFHVURJKSA-N 317.392 3.363 30 40 DGEB COc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1OC 5072505 WZTZRXBSPIDLJH-WOJGMQOQSA-N 310.357 3.037 30 40 DGEB CCOC(=O)/C(C(C)=O)=C1\C(=O)c2ccccc2-c2ccccc21 16928338 REJHMBSHUZNXAC-ZCXUNETKSA-N 320.344 3.456 30 40 DGEB N#Cc1ccccc1COC(=O)COc1cccc(Cl)c1 7019659 YKIQQCSNWXDARP-UHFFFAOYSA-N 301.729 3.334 30 40 DGEB C[C@H](c1ccc(F)cc1)N(C)S(=O)(=O)c1ccccc1C#N 10519665 RCAXRCQFIFJMQN-GFCCVEGCSA-N 318.373 3.079 30 40 DGEB COc1cc(C(=O)N(C)[C@H](C)CC#N)ccc1OC1CCCC1 69352046 IROXUNLCFRRMGK-CYBMUJFWSA-N 316.401 3.391 30 40 DGEB Cn1ncc2c1CC/C(=C/c1c[nH]nc1-c1ccccc1)C2=O 63278547 DYFSORDMEHNADI-LCYFTJDESA-N 304.353 3.023 30 40 DGEB CN(CC(=O)Nc1ccc2sccc2c1)c1ccc(C#N)cn1 67787816 HOACJJIFRFBQSL-UHFFFAOYSA-N 322.393 3.243 30 40 DGEB Cc1nnc(NC[C@@H]2CCO[C@H]2c2ccccc2)c(C#N)c1C 78357834 BSVUNDZJSZYYRR-RDJZCZTQSA-N 308.385 3.155 30 40 DGEB N#Cc1csc(CN[C@@H]2CCN(c3ncccc3Cl)C2)c1 89773227 JVSMRRJTOUIBST-GFCCVEGCSA-N 318.833 3.037 30 40 DGEB N#Cc1c(O)nc(-c2ccccn2)nc1-c1ccc(Cl)cc1 96508947 DOCCGDVUESDPSU-UHFFFAOYSA-N 308.728 3.436 30 40 DGEB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC#N)CC2 26474984 MGTCVXFINPVCAT-KRWDZBQOSA-N 314.410 3.236 30 40 DGEB C=CCN1C(=O)[C@@](O)(c2c(C)[nH]c3ccccc23)c2ccccc21 565263 JFAHBCVAARWCLF-FQEVSTJZSA-N 318.376 3.245 30 40 DGEB biogenic Cc1ccc(S(=O)(=O)N/N=C2\[C@H]3CC[C@@H](C3)C2(C)C)cc1 104125514 JFPHEIPKRGLKAT-YXEAAEFPSA-N 306.431 3.085 30 40 DGEB Cc1nn(C)cc1C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C 54806645 CKYJKGYNSVYTBG-ZHACJKMWSA-N 320.396 3.427 30 40 DGEB Cc1ccsc1CN(CC(=O)N[C@@](C)(C#N)C1CC1)C(C)C 58134883 IJXKRUJYCBXINO-KRWDZBQOSA-N 319.474 3.075 30 40 DGEB COc1ccc(OCCC(=O)OCc2ccc(C#N)cc2)cc1 3255222 NJJBNQGCVIFNAM-UHFFFAOYSA-N 311.337 3.079 30 40 DGEB CCCC/C(O)=N\S(=O)(=O)c1ccc(/N=N/N(C)C)cc1 12726085 VWHDBTQMWUGSBH-JQIJEIRASA-N 312.395 3.082 30 40 DGEB CCn1c(SCC#N)nc2sc3c(c2c1=O)CC[C@H](C)C3 6549341 DFCUFNIDCMIZIO-VIFPVBQESA-N 319.455 3.218 30 40 DGEB O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 96900381 RWLCAOXVHPOAFD-YBFXNURJSA-N 321.336 3.119 30 40 DGEB CC[C@@H](O/N=C/c1ccccc1C)C(=O)Nc1cc(C)on1 16337965 MBJWUMPVSNMKNM-NGWPFTMJSA-N 301.346 3.059 30 40 DGEB CCOC(=O)c1cccc(N/C(C)=C/C(=O)c2cccnc2)c1 32100623 JYXFFINXVRWTSV-JLHYYAGUSA-N 310.353 3.457 30 40 DGEB C=C(C)CSc1nnc([C@H](N)Cc2c[nH]c3ccccc23)o1 8554904 PAEJGUPETMTWKB-CYBMUJFWSA-N 314.414 3.462 30 40 DGEB C[C@H](Sc1ccc(C#N)cc1Cl)C(=O)Nc1ncccn1 95437149 AHLLINWCIUQUKZ-VIFPVBQESA-N 318.789 3.121 30 40 DGEB Cc1nnc(SCCOc2cccc(C#N)c2)c(C#N)c1C 96500568 IJJLNEWUQOALJX-UHFFFAOYSA-N 310.382 3.008 30 40 DGEB CN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1CCCC2=O 5718749 OXYGRSMUULCLAW-AWEZNQCLSA-N 324.302 3.409 30 40 DGEB C#CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCCC1 4273528 XGSFROBKFAYJEM-MHWRWJLKSA-N 314.301 3.405 30 40 DGEB Cc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164893 NAKCCKCKXMRSNG-APPDUMDISA-N 308.385 3.163 30 40 DGEB FC(F)(F)c1ccc(N/N=C/c2ccc3c(c2)OCCO3)nc1 6297129 ZNBBAZBTADVOPS-DNTJNYDQSA-N 323.274 3.318 30 40 DGEB CN(C)/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1Cl 100902832 SOUIPEKILUMFHE-BMRADRMJSA-N 322.817 3.037 30 40 DGEB CCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CCCC1=O 102096718 HNYPZSFSKFYDEK-UHFFFAOYSA-N 302.330 3.383 30 40 DGEB CC(=O)Nc1c(C)cccc1C(=O)OCc1cccc(C#N)c1 11946925 WHBZCNFJJILDBH-UHFFFAOYSA-N 308.337 3.182 30 40 DGEB C/N=c1/scc(C)n1/N=C/c1ccccc1Br 103456749 ZGMKHIWPUUXBBJ-KXRYEMJQSA-N 310.220 3.033 30 40 DGEB CC(=O)Nc1cccc(OCCNc2cccc(F)c2C#N)c1 69744099 FZZMBWDSLARYCB-UHFFFAOYSA-N 313.332 3.147 30 40 DGEB CO[C@@H](c1ccc(Cl)cc1)[C@@H](C)Nc1nccnc1C#N 96412905 LJABHAAWRRLEMT-QMTHXVAHSA-N 302.765 3.190 30 40 DGEB CCCCCCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 97996163 XEARXSANEXSMDP-UHFFFAOYSA-N 314.407 3.152 30 40 DGEB Cc1nc(SCC(=O)N[C@H](C)C(C)C)c(C#N)c(C)c1C 5089196 ZFFZNFPUEDSVTA-GFCCVEGCSA-N 305.447 3.131 30 40 DGEB N#Cc1cccc(NC(=S)Nc2ccc3c(c2)OCCO3)c1 17449255 FRXVVDKJMSDHQX-UHFFFAOYSA-N 311.366 3.138 30 40 DGEB CCc1nc2ccc(/C(O)=N/c3ncccc3O)cc2nc1CC 40013033 DYWVTSVZJAESBA-UHFFFAOYSA-N 322.368 3.492 30 40 DGEB Ic1cccc(/C=N/N=C\c2ccco2)c1 8637397 GCVOZYRRIGGIHX-YVKOIJOCSA-N 324.121 3.337 30 40 DGEB N#C[C@@H](COC(=O)c1cccc(-n2cccn2)c1)Cc1ccco1 95398098 KNOXORYNTXYPSL-AWEZNQCLSA-N 321.336 3.005 30 40 DGEB CC(C)c1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cc1 101978492 RZWNLZQSOUPGKL-WWEKPDJXSA-N 306.431 3.264 30 40 DGEB Cc1cc([C@@H](C)/C(O)=N/S(=O)(=O)CC(C)(C)C)c(C)o1 95396262 PQTVFTMZSQYGRL-SNVBAGLBSA-N 301.408 3.332 30 40 DGEB COc1cccc(/C(C)=N\N2CCN(Cc3ccccc3)CC2)c1 24091642 PZIZATIBUJHHGQ-FXBPSFAMSA-N 323.440 3.237 30 40 DGEB O=C(/C=C(\NCc1ccccc1)c1cccnc1)C(F)(F)F 408751377 IZWBBVDDWGEYFV-ZROIWOOFSA-N 306.287 3.344 30 40 DGEB N#Cc1ccccc1CSCCN1C(=O)c2ccccc2C1=O 7809195 NWUQTLOEOASFNV-UHFFFAOYSA-N 322.389 3.088 30 40 DGEB N#Cc1ccc(CNC(=O)c2sccc2OC(F)F)cc1 71847332 QRMDDGGUMGSLHD-UHFFFAOYSA-N 308.309 3.151 30 40 DGEB C=CCNC(=O)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408675297 HGWXUOXARCIYES-UHFFFAOYSA-N 322.339 3.230 30 40 DGEB COC(=O)CCC/C=C/CC1=C[C@H](O[C@@H]2CCCCO2)CC1=O 39304223 VDKRCABVOSBFSK-TVLGLLHQSA-N 322.401 3.087 30 40 DGEB COc1cccc(NC(=O)[C@@H](C#N)Cc2ccccc2OC)c1 49922141 BIFUSNJYIKKLGA-CQSZACIVSA-N 310.353 3.025 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 195530749 LJOGKLAHLJHLSA-YCCFLXJFSA-N 312.413 3.266 30 40 DGEB CCCO[C@](C)(C(=O)Nc1ccc(OCC)cc1C#N)C1CC1 225858502 LBOGGDFPHSPUKW-SFHVURJKSA-N 316.401 3.491 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N[C@@H](C)c1ccccc1Cl 40161848 PNOBYZCQKNZJRV-DCGLDWPTSA-N 321.852 3.434 30 40 DGEB Cc1oc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C#N)c1C 100178348 FEDSWYGLFRPGQX-UBKPWBPPSA-N 313.269 3.156 30 40 DGEB c1ccc(-c2nnc(SC[C@@H]3CO3)n2-c2ccccc2)cc1 500245 GCIJVUBGJBYHTQ-HNNXBMFYSA-N 309.394 3.425 30 40 DGEB CC(C)c1ccc(CN2CCN(C[C@@H](C#N)CCC#N)CC2)cc1 22930095 FLXRNOLJKJMZLT-LJQANCHMSA-N 324.472 3.371 30 40 DGEB CCN(Cc1ccc(C#N)cc1F)C(=O)Nc1cc(C)on1 56322698 RPUQWFXBQMFAGI-UHFFFAOYSA-N 302.309 3.048 30 40 DGEB C#Cc1cccc(N(CC)C(=O)CCc2ccccc2C(=O)O)c1 97039171 DRJJOSHGLBXXGV-UHFFFAOYSA-N 321.376 3.352 30 40 DGEB CCCOc1ccc(-c2nc(=S)[nH]c(O)c2C#N)cc1OC 15859796 ZGRRXRIBTKFGHT-UHFFFAOYSA-N 317.370 3.181 30 40 DGEB CC(C)OCc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 48354965 RYKAESAIHVIESN-UHFFFAOYSA-N 308.381 3.413 30 40 DGEB C=CCNC(=O)N[C@H](C)c1cccc(OCc2ccccn2)c1 57440791 ZVCLQKVZUGSQBA-CQSZACIVSA-N 311.385 3.207 30 40 DGEB CC(=O)CN1Cc2ccccc2/C1=N\C(=O)Nc1ccccc1 18117806 GDPXBSCTYUQYPG-LVZFUZTISA-N 307.353 3.070 30 40 DGEB N#Cc1ccc(CCC(=O)N2CCC3(CC2)CC3(F)F)cc1 593301002 WVKAGAOKXUZHBW-UHFFFAOYSA-N 304.340 3.139 30 40 DGEB N#Cc1ccccc1NC(=O)CN(Cc1ccccc1)C1CC1 25118950 ZHQIKRDAFIKEMO-UHFFFAOYSA-N 305.381 3.161 30 40 DGEB N#Cc1c(-c2ccc(Cl)cc2Cl)nc2n(c1=O)CCS2 216758 WMSFKHMQPWDNKG-UHFFFAOYSA-N 324.192 3.194 30 40 DGEB aggregator C=C(C)CSCc1nc(N)nc(Nc2ccccc2OC)n1 32778784 AEXHIIQXPWLGRJ-UHFFFAOYSA-N 317.418 3.015 30 40 DGEB C=CC[C@H]1S/C(=N/N=C/c2ccc(C(C)(C)C)cc2)NC1=O 6825137 AJEFXFVPHQADEM-XWAFYUISSA-N 315.442 3.482 30 40 DGEB O=C(O)c1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1 19321656 VHEBATRDHDUTTD-FBCYGCLPSA-N 309.247 3.245 30 40 DGEB CC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 9482000 NLGADWWEVGWNGJ-NVNXTCNLSA-N 300.335 3.332 30 40 DGEB N#Cc1cccc(CNC2CCN(c3ccc(F)cc3)CC2)c1 71825258 RDQSOJOSJAYKFP-UHFFFAOYSA-N 309.388 3.456 30 40 DGEB COc1ccc(/C=N\Nc2ncnc3ccccc23)cc1OC 31823281 BZTMXLUSICDFJK-JMIUGGIZSA-N 308.341 3.093 30 40 DGEB Cc1ccc(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)cc1C 223751768 OYHWAASUABZOAU-UHFFFAOYSA-N 301.296 3.350 30 40 DGEB COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1[N+](=O)[O-] 4076738 LLVDPUZWILVYMD-UHFFFAOYSA-N 320.308 3.328 30 40 DGEB N#Cc1cnc(SCc2cccc(C(F)(F)F)c2)nc1N 22031521 JQVLUJJMPFBKSU-UHFFFAOYSA-N 310.304 3.242 30 40 DGEB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H](F)C(F)(F)F 3183723 DIUQLUFJBIVLIQ-SSDOTTSWSA-N 305.149 3.424 30 40 DGEB COC(=O)[C@H](C)[C@H](NCc1ccc(C#N)cc1)c1ccccc1 79937363 YJDAMBICRLPGQI-KDOFPFPSSA-N 308.381 3.198 30 40 DGEB CCc1ccc(NC(=O)[C@H](C#N)Cc2ccc(O)c(OC)c2)cc1 6225328 GWMKSBPFPZLRQB-HNNXBMFYSA-N 324.380 3.284 30 40 DGEB COc1ccc(CNc2ccc([N+](=O)[O-])cc2C#N)cc1OC 6250543 LUIYLFWLCKHYJZ-UHFFFAOYSA-N 313.313 3.096 30 40 DGEB Cc1csc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1 19679022 JHYXYROJZWNSBT-UHFFFAOYSA-N 312.354 3.268 30 40 DGEB CC[C@@H]1CS/C(=N\c2ccccc2)N1C(=O)c1cnccn1 96295723 HARPLZBKDAVDTP-KMJMQOOCSA-N 312.398 3.132 30 40 DGEB CCCc1noc([C@H]2CCCCN2C(=O)c2ccc(C#N)cc2)n1 40714498 FZJQHPLHOJHJNE-OAHLLOKOSA-N 324.384 3.261 30 40 DGEB Cc1ccc(CC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cn1 96443147 IFPUAAWDWFNGFA-UHFFFAOYSA-N 319.286 3.462 30 40 DGEB C=CCNC(=O)Cn1c(-c2ccc(OC)cc2)cc2cccnc21 12222619 WQFFFTGJPVMMCU-UHFFFAOYSA-N 321.380 3.014 30 40 DGEB C[C@H]1CCC[C@@H](C)N1C(=O)CS/C(N)=N/C1CCCCC1 29493782 SGCTUYWJYKWPCZ-BETUJISGSA-N 311.495 3.157 30 40 DGEB N#Cc1ccc(C(=O)OCc2cnc(-c3ccccc3)s2)nc1 107478888 DAGLMUOMOKIYCA-UHFFFAOYSA-N 321.361 3.434 30 40 DGEB C#Cc1cccc(N[C@H](C(=O)N2CCCC2)c2ccccc2)c1 57815765 XVBXGHAJCABGRV-IBGZPJMESA-N 304.393 3.444 30 40 DGEB CC1=C[C@@H]2OC(C(=O)c3ccc(Cl)cc3)=C(C)[C@H]2C(=O)O1 27526333 LBRXSYUTGWFFDB-QWHCGFSZSA-N 304.729 3.272 30 40 DGEB CSCc1nnc(S[C@@H](C#N)Cc2ccc(C)cc2)o1 58341300 GHVLKQXIGDIVRK-GFCCVEGCSA-N 305.428 3.468 30 40 DGEB CCc1nc(C#N)c(NC[C@H](c2ccccc2Cl)N(C)C)o1 27990673 ARDYUSTWYMFWCH-CQSZACIVSA-N 318.808 3.477 30 40 DGEB CCCOc1ccccc1OCC(=O)Nc1ccc(C#N)cc1 3421595 PKDKZRGONJMJDG-UHFFFAOYSA-N 310.353 3.365 30 40 DGEB C=CCc1cc(C(=O)Nc2ncccc2C)cc(OC)c1OC 8162183 FHSXJCWCEUOWPX-UHFFFAOYSA-N 312.369 3.388 30 40 DGEB N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2NC2CC2)nc1 89768425 JQZAKDNAOOCJAM-UHFFFAOYSA-N 312.760 3.433 30 40 DGEB Cc1ccc2nc(SCc3ccc(C#N)cc3)n(C)c(=O)c2c1 48344574 ASNQWRNTEQRXNH-UHFFFAOYSA-N 321.405 3.406 30 40 DGEB C#CCOC(=O)c1ccc(N[C@H]2CCCC[C@@H]2C)c([N+](=O)[O-])c1 226289461 AIYWNGILWJQGIT-JSGCOSHPSA-N 316.357 3.375 30 40 DGEB N#Cc1ccc(CNC[C@@H]2CCN(CCc3ccccc3)C2)cc1 96403992 UMIVIWGDEFDJAB-NRFANRHFSA-N 319.452 3.212 30 40 DGEB C=CCN1C(=O)CC[C@]12CCCN(Cc1ccncc1)[C@H]2CC 96052460 VMSJAPHIEBKXMP-HKUYNNGSSA-N 313.445 3.003 30 40 DGEB N#C[C@H](NC(=O)C1CCCC1)c1cccc(Br)c1 69419030 VBENJPNZINRZCT-ZDUSSCGKSA-N 307.191 3.320 30 40 DGEB Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N1CCCCC1 203605055 AATUHVLQZIQRGE-UHFFFAOYSA-N 301.239 3.285 30 40 DGEB Cc1c(/C(CSc2ccccc2)=N\O)sc2ncnn12 100926862 GXSOELWLKXZKRD-WJDWOHSUSA-N 304.400 3.070 30 40 DGEB COc1ccc(CCC2CCN(C(=O)C(C)(C)C#N)CC2)cc1 42127970 BAWVXJLWLUWCLK-UHFFFAOYSA-N 314.429 3.416 30 40 DGEB COc1cc(C[C@@H](C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1O 57523344 VHADBEWGJIYXFK-HNNXBMFYSA-N 324.380 3.339 30 40 DGEB COc1ccc(Cl)cc1NCCC(=O)N(C)C1(C#N)CCC1 58341191 OHKKXHDRHTYKRE-UHFFFAOYSA-N 321.808 3.055 30 40 DGEB N#Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3F)c2)cc1 28303606 XHTNGURRXYGZPB-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 5253464 UOLDWOMFZFRBGL-ZROIWOOFSA-N 315.350 3.425 30 40 DGEB Cc1ccc(C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1 14137790 RHLNIDUGPUXAFF-IBGZPJMESA-N 319.408 3.018 30 40 DGEB O=C(/C=C/c1cc(F)cc2c1OCOC2)c1cccc(O)c1 9871862 PZKIZPAOPYYJAC-SNAWJCMRSA-N 300.285 3.294 30 40 DGEB CSc1ccc(C#N)cc1NC(=O)[C@H]1COc2ccccc21 78808671 AUEXXVOJHRMTGA-ZDUSSCGKSA-N 310.378 3.395 30 40 DGEB CC(C)[C@@H](CC#N)OC(=O)c1ccc(Cn2cc(Cl)cn2)o1 75092205 NNIIWFSIFCCLOL-CYBMUJFWSA-N 321.764 3.273 30 40 DGEB Cc1ccc(CNc2ccc(C#N)cn2)c(OC[C@@H]2CCOC2)c1 89623836 RIXQONVUMAITMD-MRXNPFEDSA-N 323.396 3.289 30 40 DGEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 224857540 AVQZWJUWZIHYQM-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB C[C@@H](CCc1cccn1C)NC(=O)Nc1ccc(CC#N)cc1 96433894 FHOMPTFSPZKLER-AWEZNQCLSA-N 310.401 3.234 30 40 DGEB CC(C)(C)OC(=O)NC12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2 575441148 IKXMRHOTSMGEAE-UHFFFAOYSA-N 309.215 3.280 30 40 DGEB COc1ccc(/C=C\C(=O)c2c(O)ccc(OC)c2OC)cc1 17352248 WXNMBICJBTXURA-TWGQIWQCSA-N 314.337 3.314 30 40 DGEB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1cccc(C#N)c1 21923826 RYWGLFKBPMKCIT-UHFFFAOYSA-N 316.307 3.432 30 40 DGEB CCc1ccc([C@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 2601646 MMNLRJOCXWKDOZ-MRXNPFEDSA-N 314.454 3.411 30 40 DGEB CCCCN1C(=O)[C@H]2CC/C(=N/Nc3ccccc3)C[C@@H]2C1=O 108417908 NJHZDCMLNVLLBY-GBNHQUFPSA-N 313.401 3.040 30 40 DGEB N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1 29972278 KRPHIKDITQGVEY-UHFFFAOYSA-N 312.394 3.042 30 40 DGEB CCOc1ccccc1NC(=O)[C@@H](C#N)C(=O)c1ccc(C)cc1 103504704 HKFRDPYQENNBML-HNNXBMFYSA-N 322.364 3.355 30 40 DGEB N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 24978501 JZLVOGMIJPABIC-UHFFFAOYSA-N 313.744 3.444 30 40 DGEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)NCc1ccco1 47575442 QCPLPLYEUAINDC-UHFFFAOYSA-N 322.286 3.149 30 40 DGEB C[S@](=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N 3104739 PJJUQVWEHCGHLS-OAQYLSRUSA-N 318.785 3.201 30 40 DGEB C#CCN(C(=O)c1ccc(N2CCCC2)nc1)C1CCCCC1 69327819 GFSKJHLIMPJRDG-UHFFFAOYSA-N 311.429 3.090 30 40 DGEB COc1cc(/C=N\C2CCCCC2)ccc1O[C@@H](C)C(=O)O 409014723 YGBTYNIVIUKIKI-SJWFJVLYSA-N 305.374 3.299 30 40 DGEB CC(C)c1n[nH]c(/N=C(\O)[C@H]2CCN(C3CCCCC3)C2)n1 96452084 XJFZRCKFAQBIAM-LBPRGKRZSA-N 305.426 3.171 30 40 DGEB C=CCOC[C@H]1c2c(ncn2C)CCN1Cc1ccc(C)s1 96066778 KKIZTDTYZREYFJ-INIZCTEOSA-N 317.458 3.092 30 40 DGEB COc1ccc(C/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 5731995 BFXMANAHHNMNSM-LICLKQGHSA-N 315.329 3.252 30 40 DGEB O=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1[N+](=O)[O-] 100947717 RHZBVROWKMYKOK-UHFFFAOYSA-N 300.236 3.359 30 40 DGEB Cc1ccccc1C/C(O)=N/c1ccccc1NS(C)(=O)=O 24887487 BRRNURSYNAJRRL-UHFFFAOYSA-N 318.398 3.197 30 40 DGEB [N-]=[N+]=Nc1ccc(C(=O)N2CCO[C@H](c3ccccc3)C2)cn1 108518170 AHQQBTNOOXDUBG-AWEZNQCLSA-N 309.329 3.237 30 40 DGEB N#Cc1cccnc1N1CCC[C@H](c2nc3ccccc3[nH]2)C1 12506980 BFZZSLICPSGCPU-AWEZNQCLSA-N 303.369 3.214 30 40 DGEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1scnc1C)C2 107711773 UTMGNIZNOGDLJL-SJORKVTESA-N 322.474 3.025 30 40 DGEB FC(F)(F)COC(OCC(F)(F)F)OCC(F)(F)F 2540645 IESBVSNCDNHMSL-UHFFFAOYSA-N 310.112 3.007 30 40 DGEB in-vitro N#Cc1cccnc1N1CCC[C@@H]1c1cccc2c1OCCO2 66818736 JUGKDEWXUZBCIV-OAHLLOKOSA-N 307.353 3.066 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)Cc1ccccc1Cl 660066455 AWWPOUBKFQHNJE-OKILXGFUSA-N 311.834 3.353 30 40 DGEB CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=N[C@@H]2CCCC[C@@H]2N1 227104555 YKZNHYZHWXQTTH-VNQPRFMTSA-N 324.424 3.468 30 40 DGEB CC(C)Cn1nc(OCc2cccc(Cl)c2)c(C#N)c1N 225834689 KUGQQIFUFKLQAB-UHFFFAOYSA-N 304.781 3.225 30 40 DGEB N#CCc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CC2)cc1 225990011 NZCSEMUBJKUKSW-UHFFFAOYSA-N 321.336 3.331 30 40 DGEB C=CCCC[C@H](C)NC(=O)N1CCOC[C@H]1c1nc(C)cs1 190346181 KADSEVBNTLOREX-JSGCOSHPSA-N 323.462 3.279 30 40 DGEB C=CCc1cc(C(=O)NCc2ccccc2OC)ccc1OC 14397172 FPUZCGMZYMNCGG-UHFFFAOYSA-N 311.381 3.362 30 40 DGEB N#Cc1cccc(NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)c1 50027021 XFEVGKGAHCFCKX-SFHVURJKSA-N 319.408 3.409 30 40 DGEB O=C1Oc2ccc(Cl)cc2N/C1=C/C(=O)c1cccs1 100820670 RDBRHMOWWQVTOK-JXMROGBWSA-N 305.742 3.499 30 40 DGEB N#Cc1c(NC(=O)CNC2CCCCC2)sc2c1CCCC2 411672 NMWWOYVYIQPYCM-UHFFFAOYSA-N 317.458 3.359 30 40 DGEB N#C[C@H]1c2ccccc2C=CN1C(=O)c1ccc([N+](=O)[O-])cc1 3119092 SUTSFXUTQITLAL-INIZCTEOSA-N 305.293 3.286 30 40 DGEB COc1ccc(C(=O)/C=C2/Nc3cc(C)ccc3OC2=O)cc1 100820605 SXSLODWHQLBQOL-XNTDXEJSSA-N 309.321 3.101 30 40 DGEB CC(=O)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 3148052 GXKLZQCFMLZVIV-RQZCQDPDSA-N 313.313 3.318 30 40 DGEB N#Cc1cccc(Cn2cnc3c(oc4ccccc43)c2=O)c1 5563434 NDRZHBAVSLGNNP-UHFFFAOYSA-N 301.305 3.063 30 40 DGEB O=C(/C=C(\Nc1cccc(O)c1)c1cccnc1)C(F)(F)F 408751285 AGACIOIOASOSHZ-JYRVWZFOSA-N 308.259 3.372 30 40 DGEB CCC[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1 8390072 HKBBQJOSQSPICW-QGZVFWFLSA-N 314.410 3.378 30 40 DGEB CC(C)N(CCC#N)C(=O)CCc1ncc(-c2ccccc2)o1 69413768 OIGKSRKXENLTAF-UHFFFAOYSA-N 311.385 3.425 30 40 DGEB CN(C)c1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1 97472616 BPVFTSCDPRSAAD-UHFFFAOYSA-N 312.348 3.085 30 40 DGEB N#CCn1cc(NC(=O)c2ccc(Oc3ccccc3)o2)cn1 95407178 WBKLGSJUJGVCFT-UHFFFAOYSA-N 308.297 3.044 30 40 DGEB N#CCS(=O)(=O)N[C@@H](c1cccc(Cl)c1)C1CCCC1 95439829 UIYXZDKFBNEMDI-CQSZACIVSA-N 312.822 3.014 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1Br 409087905 IMVJTBPXWNKOPC-OVCLIPMQSA-N 321.134 3.198 30 40 DGEB COc1cccc(C(=O)O/N=C2/C=C(C(C)C)C(=O)C=C2C)c1 33797879 NXTBQYRLVGVSDC-MNDPQUGUSA-N 313.353 3.319 30 40 DGEB C=CCSc1nsc(NC(=O)Nc2ccccc2OC)n1 35313266 PFNXQOPQYKNUOC-UHFFFAOYSA-N 322.415 3.469 30 40 DGEB C#CCOC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1 226290957 DIAVCWFZJZMXMC-UHFFFAOYSA-N 304.301 3.250 30 40 DGEB N#Cc1ccc(/C=N/CCC/N=C/c2ccc(C#N)cc2)cc1 17782041 AESLCGLNVYNPFQ-HOFJZWJUSA-N 300.365 3.358 30 40 DGEB CCOC(=O)/C(C(C)=O)=C1/C(=O)c2ccccc2-c2ccccc21 1715435 REJHMBSHUZNXAC-ISLYRVAYSA-N 320.344 3.456 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 291689 JPLRZHDGMHUBGJ-QGOAFFKASA-N 311.341 3.182 30 40 DGEB CCOc1ccc(C(=O)CCC(=O)N(CC)C[C@@H](C)C#N)cc1 58210549 SRBGIQWPASXLJX-AWEZNQCLSA-N 316.401 3.056 30 40 DGEB C=CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100583970 WOIGUDSZTXBTFT-FCEWJHQRSA-N 324.485 3.023 30 40 DGEB N#C[C@]1(c2nc3ccccc3[nH]2)C[C@H]1c1cccc2c1OCO2 51330260 XSXTYVCXMAOHLL-KPZWWZAWSA-N 303.321 3.240 30 40 DGEB CSC(/N=C/N(C)C)=N/N=C\c1c(F)cccc1Cl 104244964 LDGWMPWHYWHBNU-DIMIJRKJSA-N 300.790 3.122 30 40 DGEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)s1 18200440 OEXSQKBAXLJCSA-LBPRGKRZSA-N 301.371 3.050 30 40 DGEB C[C@@H]1C[C@H]1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 20751739 HGZBISYGOHEAKV-FZNAGJORSA-N 313.397 3.066 30 40 DGEB COc1ccc(/N=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 408741770 RXUOBSAQFZKITB-MIQLPHMESA-N 307.353 3.436 30 40 DGEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225839736 SJEQCMZFXNSCKX-KRWDZBQOSA-N 318.373 3.017 30 40 DGEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(F)c(Cl)c1 37518 QULOQMMJLVIJCL-IFRROFPPSA-N 317.755 3.360 30 40 DGEB Cc1ccc(-c2ncc(B3OC(C)(C)C(C)(C)O3)s2)cc1 169906779 PKGRMLLFSYZSTP-UHFFFAOYSA-N 301.220 3.418 30 40 DGEB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H](F)C(F)(F)F 3183722 DIUQLUFJBIVLIQ-ZETCQYMHSA-N 305.149 3.424 30 40 DGEB COc1ccnc(NN=C2c3ccccc3-c3ccccc32)n1 46096904 MLTVHSAPMDHADW-UHFFFAOYSA-N 302.337 3.330 30 40 DGEB CC1=C[C@@]2(C)O[C@@H](c3ccccc3)[C@@H]1C(C#N)(C#N)C2(C#N)C#N 3848000 BQSWIMYUOCALEI-IXDOHACOSA-N 314.348 3.160 30 40 DGEB N#Cc1ccc(OCCOC(=O)c2ccc(Cl)cc2)cc1 10530224 BHWZOIFFRFCMPX-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB CCOC(=O)/C(=N/O)C1=N[C@@]2(C)CCCC[C@H]2c2ccccc21 969976 BFADVJOJDVBMSX-NRNZTOQDSA-N 314.385 3.299 30 40 DGEB O=C(O)CSc1ccc(C(=O)/C=C/c2cccnc2)cc1F 57816181 JRWLBNUXTUTEJI-HWKANZROSA-N 317.341 3.294 30 40 DGEB C=CCOc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 78578210 SVRHGWSRAIGQLW-KRWDZBQOSA-N 311.337 3.030 30 40 DGEB CCn1c(N/N=C/C=C/c2ccco2)nc2ccccc2c1=O 63372398 YAWRTUJITUBGGX-FJIBGIISSA-N 308.341 3.121 30 40 DGEB C[C@@H]1CN(c2oc(/C=C/c3ccccc3)nc2C#N)C[C@@H](C)O1 5179973 SEJIFITXMCGZKH-SJXIGLKTSA-N 309.369 3.330 30 40 DGEB CCC(=O)Nc1nc(-c2ccc(OC)c(CC#N)c2)cs1 9154788 IJMAOQDDKTXRNH-UHFFFAOYSA-N 301.371 3.233 30 40 DGEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc(F)c2)cc1 17014271 SUELXNMOIYAIAF-OAHLLOKOSA-N 311.312 3.000 30 40 DGEB O=C(O)C#CC1(O)CCC(c2ccccc2)(c2ccccc2)CC1 3844258 JMSXKMQCQWTJGU-UHFFFAOYSA-N 320.388 3.366 30 40 DGEB biogenic C=CCOCc1cncc2c1CCN(C(=O)c1ccsc1)C2 96189361 MMNQSUUZARCYTF-UHFFFAOYSA-N 314.410 3.044 30 40 DGEB COc1cc2c(cc1OC)/C(=C/C(=O)Cc1ccccc1)NCC2 4087607 RNSGKRHTNUWFOL-PDGQHHTCSA-N 323.392 3.002 30 40 DGEB biogenic C[C@@H](C#N)CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1 17723944 IIDJKHPGABGCQO-NLPIWRNCSA-N 323.425 3.303 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)C1=NO[C@@H](c2ccccc2)C1 52986459 CFFZOQLIZOILBM-GOSISDBHSA-N 319.364 3.034 30 40 DGEB N#Cc1cc(NC[C@@H](O)c2ccco2)nc2ccc(Cl)cc12 72290331 BDVGEOVVFOKDHF-CQSZACIVSA-N 313.744 3.498 30 40 DGEB N#Cc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1 5512298 XBSARAPOHJAXEU-UHFFFAOYSA-N 318.279 3.177 30 40 DGEB OCC#CCSc1nc2ccccc2n1Cc1ccccc1 4704616 SCJCNPRNUJSIMI-UHFFFAOYSA-N 308.406 3.172 30 40 DGEB COc1cccc(NC2CCN(c3ccc(C#N)cn3)CC2)c1 71902742 MAXFAECNVBKXFB-UHFFFAOYSA-N 308.385 3.043 30 40 DGEB C[C@@H](NC(=O)NC[C@]1(C)CCCS1)c1cccc(C#N)c1 84651811 TWAMKHSYBZGGOF-WBMJQRKESA-N 303.431 3.204 30 40 DGEB C/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1ccccn1 66252787 KRCPOZLWYUZVBS-VCHYOVAHSA-N 304.806 3.446 30 40 DGEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1cc2ccccc2s1 103277214 GSRQAMYAAMRZKP-LBPRGKRZSA-N 321.361 3.257 30 40 DGEB COc1ccc(NC(=O)CO/N=C(/C)c2cccs2)cc1 348333 HUXVJOMLGAZMII-BOPFTXTBSA-N 304.371 3.136 30 40 DGEB N#Cc1cn2c(nc1-c1ccc([N+](=O)[O-])cc1)nc1ccccc12 5642861 AXQYTWPPLOXHNH-UHFFFAOYSA-N 315.292 3.329 30 40 DGEB CN(c1ccccn1)C1CCN(Cc2ccc(C#N)cc2F)CC1 1889116471 SEPJGFDOFNARQD-UHFFFAOYSA-N 324.403 3.193 30 40 DGEB C#CCN(CC(=O)Nc1cccc(F)c1)[C@@H]1CCc2ccccc21 32935654 WILAOFACEONCPS-LJQANCHMSA-N 322.383 3.387 30 40 DGEB CC[C@@](C)(C#N)NC(=O)/C=C/c1csc(Br)c1 76016663 XDYILSYDTUNVDG-ITKZLYELSA-N 313.220 3.332 30 40 DGEB COc1cc(/C=C2/CCc3c(cnn3C)C2=O)ccc1SC 96313942 UNWBQHYGUXENQY-WQLSENKSSA-N 314.410 3.363 30 40 DGEB CCN(CC)c1ccc(NC(=O)Nc2ccc(C#N)cc2)cn1 58051227 TZSFMPZIYKDYGR-UHFFFAOYSA-N 309.373 3.443 30 40 DGEB Cc1ccccc1C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 14183574 ZQEWSDSEHYWFDV-IBGZPJMESA-N 319.408 3.018 30 40 DGEB Oc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)c(O)c1 8045162 HUAKWXFRSVHEQN-RQZCQDPDSA-N 311.366 3.132 30 40 DGEB N#C[C@H](COC(=O)c1cccc(-n2cccn2)c1)Cc1ccco1 95398099 KNOXORYNTXYPSL-CQSZACIVSA-N 321.336 3.005 30 40 DGEB N#Cc1ccc(CNC(=O)N2C[C@H]3CCCC[C@@H]3C2)c(F)c1 95408908 GGHJIJRNWDVIAX-HUUCEWRRSA-N 301.365 3.029 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)/C=C/c2ccc(Cl)nc2)n1 89492515 LKNHHAFPHHVBGO-FWEMWIAWSA-N 303.774 3.390 30 40 DGEB COC(=O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1C 409069017 VHKMOHNFJLBTEY-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB O=S(=O)(O)c1ccc(N/N=C\c2ccccc2Cl)cc1 31638523 NAZCPLPRPAIURC-DHDCSXOGSA-N 310.762 3.033 30 40 DGEB CC(C)C[C@]1(C)CC(=O)N(Cc2ccc(C#N)cc2F)C1=O 77241168 ZXHSWDZKGVXTBC-QGZVFWFLSA-N 302.349 3.009 30 40 DGEB C=CCn1c([C@H](C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S 48512865 YXPRUUUVUNNOIN-VIFPVBQESA-N 322.821 3.271 30 40 DGEB C=CCCO[C@@H](C)C(=O)N[C@H](c1ccccc1)c1ccccn1 69324398 BCDFKEBBRXERPK-MAUKXSAKSA-N 310.397 3.268 30 40 DGEB CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 16978018 NIHCWQXXDBQLAU-GZTJUZNOSA-N 315.329 3.448 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(F)cc1 7667581 SRFVBCVCQVVYSA-UHFFFAOYSA-N 323.327 3.320 30 40 DGEB C[C@@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@H]12 104068673 XVUYQLZEPVZWCY-LJPDAENFSA-N 304.430 3.462 30 40 DGEB C#CCOc1ccc(F)cc1NC(=O)CCc1c(C)noc1C 72295536 HGETUEFDDDGUCT-UHFFFAOYSA-N 316.332 3.014 30 40 DGEB CC(C)Oc1ccc(CSc2ncc(C#N)c(N)n2)cc1 58309117 LSVBMHKZGMEDQX-UHFFFAOYSA-N 300.387 3.010 30 40 DGEB N#Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1Cl 12885663 KOBRRKYMQRMVRM-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB N#CCN(CC#N)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 4508044 IJCAHDXMVVKMNE-KRWDZBQOSA-N 321.405 3.396 30 40 DGEB CC(=O)Nc1cccc2c1CCN(c1ccc(C#N)cc1F)C2 69489861 URNYCAJSUMQPSU-UHFFFAOYSA-N 309.344 3.218 30 40 DGEB C#CCOc1ccccc1CN(C)C(=O)CC1CCSCC1 95416911 QWMBABWYAJPUMN-UHFFFAOYSA-N 317.454 3.190 30 40 DGEB Cc1cc(/C=N/n2cnnc2)cc(C)c1OCc1ccc(F)cc1 408850914 GHSUPSXQWHAJKC-LSFURLLWSA-N 324.359 3.495 30 40 DGEB CC(C)c1ccc(C2CC(=O)C(=C3NCCS3)C(=O)C2)cc1 20800920 BDCXTTHEFGGITO-UHFFFAOYSA-N 315.438 3.374 30 40 DGEB C=CCOc1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1 27664609 JNXHYXIALQFCTF-UHFFFAOYSA-N 316.382 3.471 30 40 DGEB COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1Cl 32586428 QVTSKPIXDJQKSJ-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB CC(=O)ON1[C@@H](c2ccccc2)[N+]([O-])=C(c2ccccc2)C1(C)C 5003347 ZRAMCYVRXQQHPT-SFHVURJKSA-N 324.380 3.257 30 40 DGEB CC(C)COC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 405184279 LUSFHHGKWVMCLY-UHFFFAOYSA-N 319.210 3.190 30 40 DGEB OCC/N=C1\CCCc2c1[nH]c1ccc(Br)cc21 13124344 MNATYKCMEKGHIG-DTQAZKPQSA-N 307.191 3.048 30 40 DGEB C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100043593 QOYNEVFKTZVANM-UWTATZPHSA-N 314.094 3.471 30 40 DGEB C#C[C@](C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O 99483 ANSFCQCVFAEYEK-LJQANCHMSA-N 309.365 3.053 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccccc1 18195562 PPSYUHUWYSJVGR-ZDUSSCGKSA-N 309.369 3.316 30 40 DGEB c1ccc(-c2nnc(SC[C@H]3CO3)n2-c2ccccc2)cc1 500244 GCIJVUBGJBYHTQ-OAHLLOKOSA-N 309.394 3.425 30 40 DGEB CN1C(=O)/C(=N\Nc2cccc3c2CCCC3)c2ccccc21 83881763 QNCFHTCDKRSQCZ-UZYVYHOESA-N 305.381 3.358 30 40 DGEB Cc1cc(C(=O)N(CC#N)CC#N)sc1-c1ccc(F)cc1 69462632 QBGKZTWRRIOULK-UHFFFAOYSA-N 313.357 3.352 30 40 DGEB CCCCCS(=O)(=O)/N=C(\O)C1(c2cccc(C#N)c2)CC1 95430549 VAMRAHPFAYJMLB-UHFFFAOYSA-N 320.414 3.066 30 40 DGEB O=S(=O)(O)c1ccc(N/N=C/c2ccc(Cl)cc2)cc1 5252489 SNVRZMXYRZSEAX-OQLLNIDSSA-N 310.762 3.033 30 40 DGEB Cc1ccc[n+](/C=C/C(=O)c2cccc(Br)c2)c1 5547864 QTCUDDIHCUMQAY-VQHVLOKHSA-N 303.179 3.399 30 40 DGEB N#CCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 2618471 BEPXDVHYODXRLD-UHFFFAOYSA-N 311.341 3.140 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1 4963292 BJHBZRDDQMLIRC-OSWXXNDNSA-N 318.442 3.085 30 40 DGEB COc1cccc(/C=N/NCc2ccccc2Cl)c1OC 8811510 RFALVXDSQHTMIY-YBFXNURJSA-N 304.777 3.481 30 40 DGEB COc1ccc([N+](=O)[O-])cc1CS/C(N)=N/C1CCCC1 29473604 ALYRLWPPVBTRBW-UHFFFAOYSA-N 309.391 3.094 30 40 DGEB Cc1cc(F)ccc1N1CCC[C@@H](Nc2cc(C#N)ccn2)C1 582922142 XKZRMVGVTSDEKE-MRXNPFEDSA-N 310.376 3.482 30 40 DGEB Cn1cc(/C=C2/SC(O)=N/C2=N\c2ccc(F)cc2)cn1 95473684 SCGDIUFRIBXXDI-WUXMJOGZSA-N 302.334 3.291 30 40 DGEB CC(C)(C)[C@@H]1CC(C(F)(F)F)(C(F)(F)F)O[S@](=O)O1 5022146 CWBMAFPHJLDATR-AFAXDDTQSA-N 314.247 3.280 30 40 DGEB Cc1ccc2c(c1)C(=O)/C(=C\c1ccccc1)CCS2(=O)=O 5846722 LXZWDAWTTUFPMD-QINSGFPZSA-N 312.390 3.439 30 40 DGEB CN(C)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 5888809 WZLVHZWRVPYSGP-HTXNQAPBSA-N 312.373 3.363 30 40 DGEB C=CCCn1ccn2nc(-c3ccc(OCC)cc3)cc2c1=O 1775968488 OSOTWXGKWMSFRU-UHFFFAOYSA-N 309.369 3.138 30 40 DGEB C#CCOc1ccc(Br)cc1C(=S)N1CCCC1 6561834 MYFFENSBXOYADV-UHFFFAOYSA-N 324.243 3.232 30 40 DGEB S=C(NCCc1ccccc1)N/N=C/c1ccc(Cl)cc1 6574963 IHUVKWJPIXDUJR-XDHOZWIPSA-N 317.845 3.381 30 40 DGEB Cc1cccc([C@@H]2CCCN2S(=O)(=O)CCCC#N)c1C 76062381 VFIWURVYSJBKGH-INIZCTEOSA-N 306.431 3.074 30 40 DGEB CC(C)c1nnc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)s1 43696041 CMZOEQYVQJXIGJ-JTQLQIEISA-N 315.402 3.416 30 40 DGEB Oc1ccc(Cl)cc1/C=N/C[C@@H]1COc2ccccc2O1 100457916 XXIWLTIKDPJURF-NACCWKTGSA-N 303.745 3.305 30 40 DGEB CC(C)c1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 7056098 GKIHKOVLIUQIGG-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB N#Cc1cccc(C(=O)NCCCn2ccc3ccccc32)c1 15524968 HVHDIFJMGGTJBI-UHFFFAOYSA-N 303.365 3.333 30 40 DGEB C[C@H](NC[C@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 97034623 LXSKBDCZOKHPTD-XJKSGUPXSA-N 305.381 3.335 30 40 DGEB CC[C@H](C#N)NC(=O)c1cccc(COc2ccc(C)nc2)c1 95397178 LJRCYNDGEPEQQA-MRXNPFEDSA-N 309.369 3.001 30 40 DGEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C#N)[C@@H]2c2ccc(F)cc2)cc1 218598014 ZMOBMVJBZCQETI-YESZJQIVSA-N 315.369 3.214 30 40 DGEB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C1(C#N)CC1 225991966 QIDUHLIBCVHOJB-SECBINFHSA-N 305.175 3.030 30 40 DGEB O=C1/C(=C(/c2ccccc2)N2CCOCC2)Cc2ccccc21 1744679 YRFZUSRRVUUYIW-HNENSFHCSA-N 305.377 3.169 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)cc1 5159208 IWFJOJGHPUBFPH-CXUHLZMHSA-N 318.264 3.478 30 40 DGEB C#CCn1/c(=N/C(=O)c2ccco2)sc2c(C)cc(C)cc21 100910071 RZZGHMKRXHYIKF-ZCXUNETKSA-N 310.378 3.287 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(N(C)C)cc1 100193777 LDAOWEAZZSWVFD-ACRNLXFHSA-N 320.396 3.494 30 40 DGEB COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(F)cc32)c(F)c1 32646555 GJOWCLHVEWQPKX-JYRVWZFOSA-N 315.275 3.192 30 40 DGEB O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(O)n[nH]c1N2 18195512 WVPMAQUETDNBPF-LBPRGKRZSA-N 315.760 3.333 30 40 DGEB CCCC(=O)N[C@@H](C#N)c1nnc(Nc2ccc(C)cc2)s1 35681779 LQCDFVNSYHLSJS-LBPRGKRZSA-N 315.402 3.071 30 40 DGEB CCOc1ccc(C#N)cc1NC(=O)c1ccc(F)cc1F 48326339 CWZOYGPTTIXLTD-UHFFFAOYSA-N 302.280 3.487 30 40 DGEB N#CCc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1 12813028 LPIGRCFMBOKEQX-UHFFFAOYSA-N 308.337 3.053 30 40 DGEB N#Cc1cccc(/C=C2\SC(NC3CCCCC3)=NC2=O)c1 14177798 YMTQHMJQKSAAHW-GDNBJRDFSA-N 311.410 3.451 30 40 DGEB COC(=O)c1ccc(N/N=C2\Sc3ccccc3C2=O)cc1 6520430 KXBBDDRLZJABMX-SDXDJHTJSA-N 312.350 3.187 30 40 DGEB Cc1c(Br)cccc1CN(CCC#N)CCC#N 90590582 PTYYLORYSJITIK-UHFFFAOYSA-N 306.207 3.387 30 40 DGEB CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 224688005 ZFECCCJSAUBIBH-UHFFFAOYSA-N 314.410 3.276 30 40 DGEB O=C(NO)c1ccc(-c2ccc(Cl)cc2Br)o1 226290296 RGYDNQJGQXBUDN-UHFFFAOYSA-N 316.538 3.482 30 40 DGEB N#Cc1cc(F)ccc1NC(=O)N1CCCC[C@@H]1c1ncc[nH]1 88393241 ZKWPCGFTCZBBHC-CQSZACIVSA-N 313.336 3.180 30 40 DGEB N#C[C@H](C(=O)Nc1ccc(F)c(F)c1)c1nc2ccccc2[nH]1 97097956 KVUFPHKXVOLTFE-JTQLQIEISA-N 312.279 3.087 30 40 DGEB CCO[C@@H](C)c1nc(CN(CCC#N)C2CCOCC2)cs1 96421157 FSBDFORYEJUZOO-ZDUSSCGKSA-N 323.462 3.135 30 40 DGEB C/C(=N\N(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 16932906 SHTWWIFIEBJAFC-SAPNQHFASA-N 302.399 3.040 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C 252516841 XFBUZQAUNLRYCT-XVMGYKCHSA-N 312.409 3.104 30 40 DGEB COC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C#N)c1C 2737252 FQIOKEUVQSQDMI-UHFFFAOYSA-N 314.366 3.276 30 40 DGEB COC(=O)c1sc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C 483625 HIXDZMAKARZQKM-HBNTYKKESA-N 318.398 3.090 30 40 DGEB CC(C)N(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1 3232558 NMPOZHZYXXAYSN-UHFFFAOYSA-N 322.364 3.157 30 40 DGEB N#Cc1c(Cl)nsc1N1CCN(CC2CCCCC2)CC1 58431841 WCILMTPJMDVUBJ-UHFFFAOYSA-N 324.881 3.370 30 40 DGEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)s1 18200438 OEXSQKBAXLJCSA-GFCCVEGCSA-N 301.371 3.050 30 40 DGEB CCCOc1ccc(C(=O)O/N=C2\C[C@@H](C)N(C)C[C@@H]2C)cc1 4350622 SZLKYLKGKTXXLR-OTSFIGDKSA-N 318.417 3.348 30 40 DGEB CCNC(=S)N/N=C/c1cccn1-c1ccc(C)c(Cl)c1 33633367 RNJKEVHEPZCPQV-VCHYOVAHSA-N 320.849 3.257 30 40 DGEB CCCSc1nc(N)c(C#N)c(COc2ccccc2C)n1 223682336 ARZVXSGCVVZFCW-UHFFFAOYSA-N 314.414 3.320 30 40 DGEB CC(C)(C)[C@]1(C)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O 193748721 DJOIFUVZXNJDAE-MRXNPFEDSA-N 319.792 3.068 30 40 DGEB Cc1c(C(=O)N[C@@H]2c3ccccc3CC[C@H]2C)cnn1CCC#N 585131498 XMJDWUICGUDMDF-ACJLOTCBSA-N 322.412 3.159 30 40 DGEB C=CCC1(NC(=O)c2cc(F)c(F)c(F)c2F)CCOCC1 585113717 SPMIANKAOPKPHZ-UHFFFAOYSA-N 317.282 3.098 30 40 DGEB CN(C)c1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1 252429456 QTSVQZUWSPRAQN-UHFFFAOYSA-N 323.425 3.182 30 40 DGEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3C[C@H]12 12886049 VMSHHLDIVCLEKR-FSNPWBFUSA-N 303.446 3.396 30 40 DGEB biogenic Cc1ccccc1/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 16740680 JQSONZDJELNSLQ-UHFFFAOYSA-N 309.774 3.342 30 40 DGEB in-vivo C/C(=N\NC(=S)NC1CCCCC1)c1cc(C)ccc1O 102377671 SMTLQYZAASQDMB-LDADJPATSA-N 305.447 3.221 30 40 DGEB O=C(/C=C/c1cccc(O)c1)c1cccc(N2CCOCC2)c1 32865777 FIACXWWXVJEVSL-BQYQJAHWSA-N 309.365 3.125 30 40 DGEB N#Cc1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1 3509352 FWRLBTMCSJVETQ-UHFFFAOYSA-N 305.742 3.313 30 40 DGEB N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1c1cccs1 9647817 CEZWYKQOXSUIMK-GFCCVEGCSA-N 317.439 3.457 30 40 DGEB C[C@]12Oc3c(c(=O)oc4ccccc34)[C@@H](c3ccccc3)[C@@H]1O2 103582415 UWQGTFVNMFSCJN-DKSSEZFCSA-N 306.317 3.432 30 40 DGEB in-vitro C=CCSc1nc2ccsc2c(=O)n1-c1cccnc1 3041320 OVMDNIJDFTZYBT-UHFFFAOYSA-N 301.396 3.120 30 40 DGEB CC[C@@H](Nc1ccc(Oc2ccccc2C#N)c(F)c1)C(N)=O 76084493 GXOUPXLAEJWUPA-CQSZACIVSA-N 313.332 3.165 30 40 DGEB Cc1cccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)c1 10339519 NUQNVDVZLBSIHL-GTNSWQLSSA-N 308.385 3.163 30 40 DGEB C#Cc1cccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c1 12901560 ITZOSONGRZAOOK-LJQANCHMSA-N 321.376 3.478 30 40 DGEB CC(C)c1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)o1 14170966 KUBKROWCWXGXGN-SNVBAGLBSA-N 316.386 3.184 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(-n2ccnc2)cc1 6657566 XIUUIRUTQLOOJA-UHFFFAOYSA-N 306.281 3.444 30 40 DGEB Cc1ccc2nc(SCC(=O)Nc3ccc(C#N)cc3)[nH]c2c1 5687254 FRYXGCKZERMKNX-UHFFFAOYSA-N 322.393 3.474 30 40 DGEB N#C[C@]1(NC(=O)C[C@@H]2CCCc3ccccc32)CCSC1 72273262 SLHDCKWMSFRXIJ-WMLDXEAASA-N 300.427 3.012 30 40 DGEB COc1ccc(-c2ccc([C@@H]3OCCN[C@H]3C)cc2)c(C#N)c1 600792152 WOHOEZMSRRWQOR-ORAYPTAESA-N 308.381 3.283 30 40 DGEB CCN(C)[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 77242423 GXXZOXXOTJLJCS-LLVKDONJSA-N 305.447 3.167 30 40 DGEB O=C1Nc2ccc(Cl)cc2/C1=N/Nc1ncnc2ccccc12 4537008 GIWUATQZHNOGRK-UHFFFAOYSA-N 323.743 3.052 30 40 DGEB N#C[C@H](NC(=O)c1cscn1)c1ccc(Cl)c(Cl)c1 68454134 KLNZNFSXSMAGNZ-JTQLQIEISA-N 312.181 3.445 30 40 DGEB N#Cc1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)cc1 71761521 DJRJTCGGSLJNCD-UHFFFAOYSA-N 311.366 3.138 30 40 DGEB C[C@H](Nc1cccnc1C#N)C1CCN(CC(F)(F)F)CC1 576038950 AHHCNGSDZAOQTG-NSHDSACASA-N 312.339 3.028 30 40 DGEB O=C(O)C[C@H](n1nc(C(F)F)cc1C(F)F)C(F)(F)F 685936509 CERSQNCSENZOMV-YFKPBYRVSA-N 308.153 3.336 30 40 DGEB Cc1c([C@H]2Nc3ccccc3C(=O)N2CC(C)C)cc(C#N)n1C 48324416 DFJOJEBOMOFZSJ-SFHVURJKSA-N 322.412 3.428 30 40 DGEB Cc1ccccc1NC1CCN(c2nnc(C)c(C)c2C#N)CC1 50955433 IIYBUFPVFCOMMN-UHFFFAOYSA-N 321.428 3.354 30 40 DGEB CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1 261561 KRQHOSLLQUDQSY-GOSISDBHSA-N 321.376 3.214 30 40 DGEB N#Cc1cccnc1NCc1ccc(N2CCCCCC2)nc1 52334207 OTWUYTFUVAWYHX-UHFFFAOYSA-N 307.401 3.341 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H]3C[C@@H]2C3(C)C)cc1 104100679 JSDMTKDFMICRRX-OCWYSPMKSA-N 306.431 3.085 30 40 DGEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(F)c4)cnc3c2c1 522681 BJWRBADXHUZGSD-ZVBGSRNCSA-N 320.327 3.208 30 40 DGEB C#CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1OC 12419224 HWGODMFQAQRUQK-GFCCVEGCSA-N 313.378 3.243 30 40 DGEB COc1cc([C@H](C)NC(=O)C(C)(C)C#N)ccc1OCC(C)C 55321749 SUYSZWBMJSIGFR-ZDUSSCGKSA-N 318.417 3.457 30 40 DGEB C#CCN(Cc1nnsc1Cl)[C@@H]1CCc2ccccc21 58008238 BKMPNXRKSZDBHI-CQSZACIVSA-N 303.818 3.314 30 40 DGEB CCC(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 3344240 XFHTZROGUWYBAD-UHFFFAOYSA-N 308.337 3.168 30 40 DGEB CCOc1cccc(/C=C2\Oc3cc(O)ccc3C2=O)c1OC 14198549 SZCWVHBDQXAYTK-SXGWCWSVSA-N 312.321 3.416 30 40 DGEB COC(=O)COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 408691610 IJIZRWUIUMWKNI-KPKJPENVSA-N 310.349 3.443 30 40 DGEB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccccc1C#N 4959127 SOGOCXZPXALRNT-JKSUJKDBSA-N 322.408 3.463 30 40 DGEB Cc1cnn(CCC(=O)N(CCC#N)c2ccc(C)c(C)c2)c1 71900173 PKOQBNBUCMNILS-UHFFFAOYSA-N 310.401 3.145 30 40 DGEB COC(=O)c1cccc(Cn2cc(C=NO)c3ccccc32)c1 408542748 NRWIPSHFWGXJQY-UHFFFAOYSA-N 308.337 3.284 30 40 DGEB N#Cc1ccc(Cl)cc1N/C=C\c1nnnn1-c1ccccc1 100395007 GVDJFJYZMWLOTD-HJWRWDBZSA-N 322.759 3.270 30 40 DGEB Cc1nc(C2=C(N)N([C@@H](C)CCCC(C)C)CC2=O)sc1C 13733408 SSKAKGXDIKVCHL-NSHDSACASA-N 321.490 3.487 30 40 DGEB CC(C)OC(=O)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1 17031693 RCJVSAHNGCICMN-UHFFFAOYSA-N 308.337 3.325 30 40 DGEB CCOc1cc(/C=N/O)ccc1OC(=O)c1ccccc1OC 6155445 ZGHLZEKVOPNZJX-WOJGMQOQSA-N 315.325 3.121 30 40 DGEB C=CCN1C(=O)/C(=N/N=C/c2ccc(OC)cc2)c2ccccc21 3252841 RFYCKNWZNHGGGQ-NQUFBGNASA-N 319.364 3.051 30 40 DGEB Cc1ccccc1CN1C(=O)CS/C1=N\N=C\c1ccco1 13617481 WCVDHARFGSOGSP-RGJFUNKGSA-N 313.382 3.054 30 40 DGEB CS(=O)(=O)Nc1cccc(C(=O)/C=C/c2ccsc2)c1 65566326 BUAJGVNYZBMJJC-AATRIKPKSA-N 307.396 3.016 30 40 DGEB N#Cc1ccc(Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1 4506668 BREZJACJHBFTFD-SFHVURJKSA-N 322.364 3.259 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc2ccccc2n1 5626938 JETPEKSRXPLRKD-QGZVFWFLSA-N 313.426 3.381 30 40 DGEB N#Cc1nnc2ccccc2c1NC[C@@H]1OCCc2sccc21 78479969 KUKLISLZMFOFFK-HNNXBMFYSA-N 322.393 3.289 30 40 DGEB C[C@H](C1CC1)N(CCC#N)C(=O)[C@@H]1CSc2ccccc21 95398537 YDRKAUCBTRNPFG-IUODEOHRSA-N 300.427 3.417 30 40 DGEB Cn1cc(C#N)cc1C(=O)O[C@H]1CCCC[C@H]1C(F)(F)F 95409366 YNJOSAALJMKFBB-PWSUYJOCSA-N 300.280 3.175 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(C)cc1C 225249753 QNADSYXOPHQREE-UHFFFAOYSA-N 322.408 3.400 30 40 DGEB C=CCOc1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1 225605935 IDYPIIKGVMTTJR-UHFFFAOYSA-N 321.373 3.500 30 40 DGEB CC[C@H](C)Oc1ccc(NC(=O)[C@@](C)(CC)OC)c(C#N)c1 225791560 JABZITPBYUZXOC-YVEFUNNKSA-N 304.390 3.489 30 40 DGEB CSc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 7053485 LRYAEQQUWJHAAR-UHFFFAOYSA-N 304.396 3.081 30 40 DGEB C=CCOc1ccccc1NC(=O)c1[nH]nc2c1CCCCC2 12147430 IIYOOBSTODJZPW-UHFFFAOYSA-N 311.385 3.496 30 40 DGEB C=CCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O 3196220 XYNREMXLLQJGMS-UHFFFAOYSA-N 321.332 3.138 30 40 DGEB CCOC(=O)[C@H](C#N)[C@H](c1ccccc1)c1ccc2c(c1)OCO2 544627 UCRMIQMNZGDSSZ-CRAIPNDOSA-N 323.348 3.250 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1 13137338 USYMIXNWESGWQU-WEVVVXLNSA-N 312.321 3.084 30 40 DGEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)Cc1ccccc1 80346163 FEWLALBAJBTJJX-UHFFFAOYSA-N 324.361 3.187 30 40 DGEB C=CCNC(=O)NC(=O)CSc1cc(C(C)(C)C)ccc1C 28699003 XTIKQESDSUGTQI-UHFFFAOYSA-N 320.458 3.396 30 40 DGEB N#Cc1ccc(CNC2(c3ccc(F)cc3)CCOCC2)cc1 71886847 IGQZJCGKFLHGGS-UHFFFAOYSA-N 310.372 3.493 30 40 DGEB N#Cc1c(Cn2cc(C(F)(F)F)ccc2=O)cn2ccccc12 89878881 OWPLKOJEXPMSHI-UHFFFAOYSA-N 317.270 3.040 30 40 DGEB C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 223646266 NSKPJCJPHKUQMS-UHFFFAOYSA-N 319.382 3.061 30 40 DGEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccc(C)cc1 96510093 SIARRUKZRHWYRK-UHFFFAOYSA-N 318.423 3.011 30 40 DGEB Cn1c(CNc2ccc(F)c(C#N)c2)nnc1-c1ccccc1 90371523 XZRZCSHJVICJFZ-UHFFFAOYSA-N 307.332 3.105 30 40 DGEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C#N)[C@H]2c2cccc(F)c2)cc1 242554678 MSVCCZCMFJYKCP-BRWVUGGUSA-N 315.369 3.214 30 40 DGEB COc1ccc(/C=N/Nc2ccccc2C)c(C(=O)O)c1OC 12345984 XHXRGURMCZVTGQ-VCHYOVAHSA-N 314.341 3.156 30 40 DGEB O=C1CSC(=S)N1/N=C\c1ccc(Cl)cc1Cl 16922718 CWKFVUSDVFPBBP-PQMHYQBVSA-N 305.211 3.188 30 40 DGEB C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1ccccn1 17107289 MMEBJLATRATDOX-LDADJPATSA-N 302.447 3.213 30 40 DGEB CCn1c(=O)c(/C=N/Nc2ccccc2)c(O)c2ccccc21 6176649 UKKAHNBHWCONAK-XDHOZWIPSA-N 307.353 3.173 30 40 DGEB C#CCSc1nnc(NC(=O)Nc2ccc(C)cc2)s1 4851206 ZCMZZWCVWWPHRV-UHFFFAOYSA-N 304.400 3.216 30 40 DGEB CN(C)c1oc(-c2ccc(COc3ccccc3)o2)nc1C#N 8654584 DJETYDBKVOOSNO-UHFFFAOYSA-N 309.325 3.451 30 40 DGEB N#Cc1c(NC(=O)CN2CCCCCC2)sc2c1CCCC2 78276 ZLNBYMMCOLKBEX-UHFFFAOYSA-N 317.458 3.313 30 40 DGEB O=C(ON=C1CCN(Cc2ccccc2)CC1)c1ccccc1 848929 XXADWWFFOFHYJQ-UHFFFAOYSA-N 308.381 3.495 30 40 DGEB N#CC1(C#N)C2=C(CCCC2)N[C@H](c2ccccc2)C1(C#N)C#N 509755 XJJRDPZLHDKFIL-QGZVFWFLSA-N 313.364 3.226 30 40 DGEB N#CCc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1 24701236 KQSJFTSIUHQEGB-UHFFFAOYSA-N 322.364 3.095 30 40 DGEB N#CCCCC[S@](=O)Cc1cccc(Br)c1 97047729 FNWQFNBJXFZCQO-MRXNPFEDSA-N 300.221 3.392 30 40 DGEB Cc1nn(C)c(C)c1-c1c(C#N)c(N)nc2c1CCCCCC2 27614633 LJPXNPGXRQLVOP-UHFFFAOYSA-N 309.417 3.212 30 40 DGEB COc1ccc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc1 11334570 YPFZCNNXXZLEJN-JXMROGBWSA-N 323.392 3.428 30 40 DGEB C=C(Br)CNC(=O)N[C@@H](C)c1sc(C)nc1C 49285956 NFDZGEJIWKIILO-QMMMGPOBSA-N 318.240 3.029 30 40 DGEB CCOC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 5093047 MWPYRBLWOAEINF-LICLKQGHSA-N 314.297 3.228 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 5129722 YLLGMIQYISXILV-XBXARRHUSA-N 323.348 3.312 30 40 DGEB Cc1nc(Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)cs1 72302562 WYGKLZUUHNGCNX-UHFFFAOYSA-N 315.785 3.340 30 40 DGEB COc1cc(C)c(/C=N\Nc2ccc(C(=O)O)cc2)cc1OC 408549122 PKPFPKZBZBHUSI-ZDLGFXPLSA-N 314.341 3.156 30 40 DGEB O=C1/C(=C\c2ccccc2)[C@@H](N2CCOCC2)c2ccccc21 31672988 DYAVLDWRFNTCKU-BSKAQADGSA-N 305.377 3.340 30 40 DGEB COc1ccc(/C(C)=N/NCc2ccc(OC)c(OC)c2)cc1 216055712 ANRKKGKSMXBOAA-DEDYPNTBSA-N 314.385 3.226 30 40 DGEB Cc1nccn1C[C@@H]1CCCN1c1c(F)cc(C#N)cc1F 225597649 DUCANLSVTHULPO-ZDUSSCGKSA-N 302.328 3.010 30 40 DGEB CCOc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(C)cn2)cc1 419817 QBUHVLICEPXMNB-HNNXBMFYSA-N 309.369 3.110 30 40 DGEB Cc1ccc2c(c1)N/C(=C/C(=O)c1cccc([N+](=O)[O-])c1)C(=O)O2 100820619 NFZLYCPBJKKTGA-NTEUORMPSA-N 324.292 3.001 30 40 DGEB O=C1C=C/C(=N/Nc2ccc3ncsc3c2)c2cccnc21 103006597 MTHOWIXYWFXIKT-NDENLUEZSA-N 306.350 3.260 30 40 DGEB CCCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)SC1=S 409340849 BHWHWYBJESLLEY-JLHYYAGUSA-N 318.423 3.200 30 40 DGEB CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1 4867286 MITQZSNDPWMDMX-WOJGMQOQSA-N 313.405 3.091 30 40 DGEB CC(C)N(C(=O)CSc1ncccc1C#N)c1ccccc1 7051345 RONFWMDEUUHEHB-UHFFFAOYSA-N 311.410 3.487 30 40 DGEB Cc1c(N[C@@H](CCO)c2cccs2)cc(C#N)cc1[N+](=O)[O-] 71920875 MQGGCUMDZLQKFO-LBPRGKRZSA-N 317.370 3.372 30 40 DGEB Cc1ccc(/C=C\C(=O)C(C)(C)CN(C)CCN(C)C)cc1 31961750 QRGLURZOULPHCC-QXMHVHEDSA-N 302.462 3.097 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@H](O)CC[C@]35C)[C@@H]1CCC2=O 123422069 RPCXNBAEOGUYLZ-CVQQXOHMSA-N 304.430 3.090 30 40 DGEB Cc1ccccc1OCCCN1C(=O)/C(=N\O)c2c(C)cccc21 46084991 AQONDVHVMCORCW-ZZEZOPTASA-N 324.380 3.297 30 40 DGEB CC(C)Sc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 223676394 IYBCMOQXKMWEIV-UHFFFAOYSA-N 302.378 3.161 30 40 DGEB CC(=O)Oc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 197695231 ZTUNMDLAMGKROX-XSFVSMFZSA-N 324.380 3.199 30 40 DGEB CC1(C)CCc2nc(CN(CCC#N)CCC#N)sc2C1 195569427 HMWIRWMXVJFDAQ-UHFFFAOYSA-N 302.447 3.287 30 40 DGEB CC(C)(C)OC(=O)n1cc(C=O)c2c(OCC#N)cccc21 96024395 HUXYRXXKIWRZOH-UHFFFAOYSA-N 300.314 3.139 30 40 DGEB CSc1ccc(/C=N/n2nnnc2Nc2ccccc2)cc1 27986 DTEZQXSMZPVDAJ-LFIBNONCSA-N 310.386 3.021 30 40 DGEB Cc1cc(C)c(OCC(=O)NC2(C#N)CCCCC2)c(C)c1 32736068 RFELMBBKBBFGPH-UHFFFAOYSA-N 300.402 3.333 30 40 DGEB CN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CC(C)(C)CC2=O 2481372 BYRMZCYXWCHGGB-OAHLLOKOSA-N 302.349 3.165 30 40 DGEB CCn1nc(C)cc1C(=O)[C@H](C#N)C(=O)c1ccc(C)cc1C 102707520 GVXCXRWZOFRMOM-OAHLLOKOSA-N 309.369 3.034 30 40 DGEB CC(=O)c1ccc(/N=C/c2c(O)c3ccccc3n(C)c2=O)cc1 100261149 MOOMZBJXBCDYAE-RGVLZGJSSA-N 320.348 3.197 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)CCc1ccc2ccccc2c1 58378014 AWXUTWJJVHYPQF-UHFFFAOYSA-N 305.399 3.467 30 40 DGEB COc1ccc(C)cc1CCNC(=O)CCc1ccc(C#N)cc1 10762406 WUOTVZAAXWGBMN-UHFFFAOYSA-N 322.408 3.167 30 40 DGEB COc1ccc(CN(C)C(=O)/C=C/c2ccc(C#N)cc2)cc1F 12946041 NEQHHBOSOSUPRT-CSKARUKUSA-N 324.355 3.378 30 40 DGEB N#CCCCOc1cccnc1NC(=O)Cc1ccc(F)cc1 69528046 YJNKDOOIPAIWAJ-UHFFFAOYSA-N 313.332 3.084 30 40 DGEB C#CCNC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 17797777 CPNILZOZMRBUFB-UHFFFAOYSA-N 320.270 3.256 30 40 DGEB O=[N+]([O-])c1cc(/C=N/Nc2ccc3ccccc3n2)c(O)cc1O 4705095 ZOPHSZRDIHXRDI-RQZCQDPDSA-N 324.296 3.000 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCC[C@H]2c2ccccc2)cc1 9895295 BCCGPCBVWQKWHQ-SFHVURJKSA-N 306.365 3.301 30 40 DGEB C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccs1 225135342 QMFSYBOOZAKCTK-UHFFFAOYSA-N 324.383 3.038 30 40 DGEB N#CC1(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)CCCC1 96456428 OBVCJBBTMJVAIU-AWEZNQCLSA-N 317.820 3.119 30 40 DGEB N#CC1(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)CCCC1 43507384 WVIZXAADWQQKEQ-UHFFFAOYSA-N 322.412 3.353 30 40 DGEB N#C[C@]1(c2nc3ccccc3[nH]2)C[C@@H]1c1cccc2c1OCO2 51330256 XSXTYVCXMAOHLL-KZULUSFZSA-N 303.321 3.240 30 40 DGEB C[C@@H](C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22795889 JWLACSPNZBHEMG-KRWDZBQOSA-N 305.425 3.306 30 40 DGEB C[C@@]1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O 2067023 FJMWEPAMTKIZJZ-INIZCTEOSA-N 312.398 3.099 30 40 DGEB COC(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)c1 58267803 NGGBAJLSHMMUFZ-CYBMUJFWSA-N 320.304 3.104 30 40 DGEB Cc1cc(C(=O)Nc2ccc(C#N)cc2)c2cnn(C(C)C)c2n1 10808993 RFZJSPYBFDXFOR-UHFFFAOYSA-N 319.368 3.445 30 40 DGEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(C(C)(C)C)cc2)C(=O)O1 3582096 IBBBPQZCYKTBEQ-PYUISTEWSA-N 312.365 3.212 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H]1CCc2ccccc21 12999293 JHLDODOCTKUXNK-FZKQIMNGSA-N 306.365 3.129 30 40 DGEB CCCCN(C[C@H](O)COc1ccc(C#N)cc1)[C@@H](C)CC 6111138 DFLIOLBUTSRIFA-RDJZCZTQSA-N 304.434 3.199 30 40 DGEB N#Cc1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1 14162363 PDGWFJYDDNPNHC-UHFFFAOYSA-N 309.350 3.205 30 40 DGEB C[C@H](C#N)Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1 6946399 HKHFQVRNCMGZPB-GHMZBOCLSA-N 320.443 3.190 30 40 DGEB CCc1c(C)sc(NC(=O)CCn2cc(C)cn2)c1C#N 68677134 VNLKSGZCOBUSDK-UHFFFAOYSA-N 302.403 3.024 30 40 DGEB Cc1ccccc1[C@H](C#N)NC(=O)CCn1ccnc1C(C)C 96444698 FLLQZQWVMPTVRW-INIZCTEOSA-N 310.401 3.086 30 40 DGEB N#Cc1ccsc1C(=O)Nc1ccc(-c2ccccc2)nn1 89851192 LHDQAGGYGBTHKS-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB C=CCOC(=O)c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1 73640197 BHMRHKDHXYPXKS-UHFFFAOYSA-N 303.270 3.206 30 40 DGEB COCCC1(NC(=S)Nc2ccc(CC#N)cc2)CCCC1 225853220 FXWWTMAPHKVULR-UHFFFAOYSA-N 317.458 3.388 30 40 DGEB Cc1ccc(C#N)cc1C(=O)Nc1nc(C)n(-c2ccccc2)n1 1587976477 NGRKMHDRJBQSMQ-UHFFFAOYSA-N 317.352 3.008 30 40 DGEB Cc1cc(F)c(S(=O)(=O)/N=C(\O)CC2CCC2)cc1F 96474045 DFKWMTPBYHAIDX-UHFFFAOYSA-N 303.330 3.109 30 40 DGEB O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccco1 85474052 BMBBHHBFLIOESL-UHFFFAOYSA-N 323.270 3.111 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NCCc1ccc(OC)cc1 660209999 REDOWLYIPXOOAZ-IYBDPMFKSA-N 300.402 3.130 30 40 DGEB COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)/C(=N\O)C[C@@H]12 17354167 MWWKXSPOWADTQW-WIHOAOEPSA-N 311.381 3.481 30 40 DGEB COc1ccc(C/N=C/c2cccc(OC)c2O)cc1OC 5287936 HETIOPVZHBODMD-WOJGMQOQSA-N 301.342 3.037 30 40 DGEB C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 3898874 GOELSMCQZAXNAN-GDNBJRDFSA-N 300.274 3.339 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(OC)c2)cc1 419741 MYNJMAVTKONYQO-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB CC[C@@H]1S/C(=N/N=C\c2ccc(C(C)(C)C)cc2)NC1=O 9189492 IUDKVGLPCOIFCH-NWRYFCBHSA-N 303.431 3.316 30 40 DGEB CCOc1cc2c(cc1CNc1ccc(C#N)cn1)O[C@@H](C)C2 54368783 LFWARVKHIUJDCQ-LBPRGKRZSA-N 309.369 3.287 30 40 DGEB Cc1nnc(NCCNc2ccc3ccccc3n2)c(C#N)c1C 58440681 OLKMYPGAHNLBIG-UHFFFAOYSA-N 318.384 3.037 30 40 DGEB COc1ccc(NC(=O)COc2cccc(C#N)c2)cc1Cl 13005406 HNXZDERCOYANGF-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB CCOc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 5118989 FNDMBRPKKMSDKN-ZDUSSCGKSA-N 309.369 3.396 30 40 DGEB N#Cc1cccc(NC(=O)c2ccc(OCC(F)(F)F)nc2)c1 14107028 AFJXAWUXNHWZOZ-UHFFFAOYSA-N 321.258 3.147 30 40 DGEB N/C(=N/N=C\c1ccccc1)SCc1ccc([N+](=O)[O-])cc1 4660235 GFQDMWBXDDDIEP-YVLHZVERSA-N 314.370 3.177 30 40 DGEB Cc1ccc(CN(C)[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 7421303 YNKHLKOSRQMXFA-HNNXBMFYSA-N 307.397 3.326 30 40 DGEB N#Cc1ccc(NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)nc1 68999660 VKTIZIZOQNPHSQ-CYBMUJFWSA-N 314.339 3.170 30 40 DGEB O=[N+]([O-])c1cc(/C=N/NCc2ccc(Cl)cc2)ccc1O 37142993 XUXCOKGUWJLYGU-RQZCQDPDSA-N 305.721 3.078 30 40 DGEB C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc(C)cc2)C1=O 409047829 NHBZZCSZSLSSBG-FOWTUZBSSA-N 322.389 3.455 30 40 DGEB C=CCn1c(C)nnc1SCc1nc2ccccc2nc1C 32945569 ZEKQGCASOFOXNB-UHFFFAOYSA-N 311.414 3.316 30 40 DGEB CSc1nc(C2CC2)cc(C(=O)Nc2ccncc2)c1C#N 32726224 FVRWLFNJGMNVCV-UHFFFAOYSA-N 310.382 3.200 30 40 DGEB CSc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)ccn1 97048953 JYXVBYBKLGJUKX-LLVKDONJSA-N 308.366 3.170 30 40 DGEB O=C(C[n+]1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 1884666 AZYCOENDAMKCPO-UHFFFAOYSA-O 317.368 3.109 30 40 DGEB COc1ccc(CC(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1F 58201807 FLVIYWQXADVOFP-GFCCVEGCSA-N 324.311 3.394 30 40 DGEB O=S1(=O)CC[C@@H](/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1 27015458 YEYKLPKISFDOQT-LFMVTYOGSA-N 323.801 3.206 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118926622 NTXUQUJELIYORY-ZKJHRSCYSA-N 318.457 3.240 30 40 DGEB CN(Cc1ccc(C#N)cc1)Cc1cnn(Cc2ccccc2)c1 16429938 BETPYDRTCXSCLA-UHFFFAOYSA-N 316.408 3.435 30 40 DGEB CSc1cccc(NS(=O)(=O)c2ccccc2C#N)c1 8195571 KNMRVJKZNWAKGD-UHFFFAOYSA-N 304.396 3.081 30 40 DGEB CCCSc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 223676446 JUBOMLJXVWDKJE-UHFFFAOYSA-N 302.378 3.162 30 40 DGEB C[C@H]1CCN(C(=O)c2ccc(C#N)cn2)[C@@H]1c1cccc(F)c1 96445552 FMDVKICCDZBBPX-SJCJKPOMSA-N 309.344 3.316 30 40 DGEB CCCS(=O)(=O)/N=C(\O)c1cccc(-c2csc(C)n2)c1 96442345 QJNMEYGAFSARDO-UHFFFAOYSA-N 324.427 3.163 30 40 DGEB CC(C)(C)OC(=O)CSc1nc2ccccc2n1CCC#N 6650858 VCNVGKBFDRVLNU-UHFFFAOYSA-N 317.414 3.384 30 40 DGEB Cc1ccc(Sc2nc3c(C)cccn3c(=O)c2C#N)cc1 390258 IUCXVCLQXPFHJR-UHFFFAOYSA-N 307.378 3.334 30 40 DGEB Cc1nc(/C=C/C(=O)c2ccc3c(c2)CCO3)c2ccccn12 32922429 BVZGXXTZWVJOPT-VOTSOKGWSA-N 304.349 3.474 30 40 DGEB Cn1cnnc1[C@H]1CCCN1c1ccc(C(F)(F)F)c(C#N)c1 97145397 DJZUYDXHSLBFIT-CYBMUJFWSA-N 321.306 3.047 30 40 DGEB COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1OC 4252560 KVDNSLPRNTZIKF-CMDGGOBGSA-N 300.310 3.011 30 40 DGEB biogenic,in-vitro CCCOc1ccc(C(=O)O/N=C2\C[C@H](C)N(C)C[C@@H]2C)cc1 4350620 SZLKYLKGKTXXLR-JOUJLLDFSA-N 318.417 3.348 30 40 DGEB N#CCCN(CCC#N)C(=O)CSc1cccc(Cl)c1 69771659 CVIJDZCXJIGHEJ-UHFFFAOYSA-N 307.806 3.088 30 40 DGEB C=CC[C@@H]1S/C(=N/N=C/c2ccc(C(C)(C)C)cc2)NC1=O 6825125 AJEFXFVPHQADEM-BGARDKSCSA-N 315.442 3.482 30 40 DGEB C[C@H]1CN(S(=O)(=O)CCCCC#N)CC[C@@H]1c1ccccc1 96428473 MJQRRNOAQGGCDS-RDJZCZTQSA-N 320.458 3.136 30 40 DGEB COCCCN1CCC(Nc2ccc(C#N)c(Cl)c2)CC1 71894385 TXMGJSBKVOKSBH-UHFFFAOYSA-N 307.825 3.124 30 40 DGEB Cc1nnc(CNc2cccc(C#Cc3ccccc3)c2)n1C 95994883 VBFONDZXNDQRHZ-UHFFFAOYSA-N 302.381 3.135 30 40 DGEB CO[C@]1(C)C[C@@H](NC(=O)Nc2ccc(CC#N)cc2)C1(C)C 80604478 TWXNSIVANBXMOW-RHSMWYFYSA-N 301.390 3.078 30 40 DGEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1cccs1)CCO2 96051881 TYXZRGUGDOPQCL-DOTOQJQBSA-N 307.459 3.322 30 40 DGEB CC(C)c1cc(N2CCC[C@@](C#N)(c3ccccn3)C2)ncn1 585098875 MDLGTIUTSTVGHV-SFHVURJKSA-N 307.401 3.057 30 40 DGEB CCCn1c(CC)nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 256054176 VFACKTKYJQKLKW-UHFFFAOYSA-N 314.238 3.308 30 40 DGEB COc1ccc(N/N=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc1 105429645 KTMBSSWQWXHBJX-OQKWZONESA-N 322.368 3.242 30 40 DGEB COc1cccc2c(N/N=C/c3ccc(O)cc3O)cc(C)nc12 5007016 XAENUDFDZBCUFW-VXLYETTFSA-N 323.352 3.409 30 40 DGEB CC1(C)CC(=O)C(=NNc2cccc(Br)c2)C(=O)C1 135430 PODAVTNFQTWYGT-UHFFFAOYSA-N 323.190 3.175 30 40 DGEB C=C[C@H](CNCCCCC)OC(=O)c1ccc([N+](=O)[O-])cc1 1672661 OMQTVGQFINCLDA-OAHLLOKOSA-N 306.362 3.086 30 40 DGEB CCCCCCCC(=O)Nc1ccccc1NS(C)(=O)=O 102993739 YESRIMLJQKJXOO-UHFFFAOYSA-N 312.435 3.357 30 40 DGEB N#Cc1cccc(CNC[C@H](c2ccco2)N2CCCCC2)c1 53095672 MRSBUUKJEJQGHR-GOSISDBHSA-N 309.413 3.468 30 40 DGEB C=CCN(CC(F)(F)F)C(=O)Cc1coc(-c2ccccc2)n1 58363989 SWZYGXRGAGBCJV-UHFFFAOYSA-N 324.302 3.461 30 40 DGEB CN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(Cl)cc1 3407559 YEHPLXYOJABIHO-UHFFFAOYSA-N 313.788 3.282 30 40 DGEB CN(CCC#N)c1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1 15250100 OCFXRLWQWFYISF-GOSISDBHSA-N 320.396 3.233 30 40 DGEB CN(C/C(O)=N/c1ccc2c(c1)OCO2)Cc1cccs1 82102088 XZEWROQGAALBQB-UHFFFAOYSA-N 304.371 3.197 30 40 DGEB Cc1cccc(/C=C/C(=O)c2cccc(NS(C)(=O)=O)c2)c1 89668984 RPZIFOQBBQSMFA-MDZDMXLPSA-N 315.394 3.263 30 40 DGEB C[C@@H](c1ccsc1)N1CCN(Cc2ccc(C#N)o2)CC1 184974515 POEIMDCFXPHXSX-ZDUSSCGKSA-N 301.415 3.092 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 76758572 WSLVBTZQLFGVCY-ZJUUUORDSA-N 308.186 3.013 30 40 DGEB N#Cc1ccc2nc([C@H]3CCN(Cc4ccccc4)C3)[nH]c2c1 35446828 CXYLAPCPVJXQRC-INIZCTEOSA-N 302.381 3.424 30 40 DGEB biogenic,in-vitro Cc1ccc2cnn(CCCNC(=O)c3cccc(C#N)c3)c2c1 72239509 SRQKEROETNZQCB-UHFFFAOYSA-N 318.380 3.037 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2c(C)ccc(C)c21 46085250 SIANYCIILMTPJD-MNDPQUGUSA-N 310.353 3.037 30 40 DGEB N#Cc1ccc2[nH]c([C@H]3CCN(C(=O)C4CCCCC4)C3)nc2c1 49168769 NGHPFGUITOHZSN-HNNXBMFYSA-N 322.412 3.331 30 40 DGEB biogenic,in-vitro CSc1nnc(SCCOc2cccc(C#N)c2)s1 48364508 GBPGFCTYQOHIER-UHFFFAOYSA-N 309.441 3.303 30 40 DGEB C[C@H](Nc1ccc(C#N)cc1F)c1ccc(-n2cncn2)cc1 96453229 LZPHFUYDANTWLF-LBPRGKRZSA-N 307.332 3.451 30 40 DGEB COc1cc(CO/N=C(\C)c2ccc(NC(C)=O)cc2)sn1 585137230 NHGZZJBEPLUWOI-LICLKQGHSA-N 319.386 3.051 30 40 DGEB Cn1cc(/C=N/Nc2nc(-c3cc(F)ccc3F)cs2)cn1 48311885 OCQWOKHLQFCOEQ-YAXRCOADSA-N 319.340 3.268 30 40 DGEB Cn1cccc1/C=C1/S/C(=N\c2ccccc2F)NC1=O 5376803 UPELSVIGXAOQCN-UKTHLTGXSA-N 301.346 3.056 30 40 DGEB CCOC(=O)c1sc(NC(=O)c2ccc(C#N)cc2)cc1C 3229864 CJXJZAKEYPEQPU-UHFFFAOYSA-N 314.366 3.357 30 40 DGEB C[C@@H](Sc1ncc(C#N)c(N)n1)c1ncc(-c2ccccc2)o1 78055936 OBIMRXHBQIIAPL-SNVBAGLBSA-N 323.381 3.439 30 40 DGEB Cc1ccccc1/C=N/c1cnn(C)c1C(=O)NCc1ccco1 2797828 UYXMOKQZOQGIFN-VXLYETTFSA-N 322.368 3.002 30 40 DGEB C[C@]1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O 2067022 FJMWEPAMTKIZJZ-MRXNPFEDSA-N 312.398 3.099 30 40 DGEB N#Cc1ccc(NCc2cc(Cl)c3c(c2)OCCCO3)nc1 12861874 NCWFRZXBSOCJBW-UHFFFAOYSA-N 315.760 3.380 30 40 DGEB C[C@@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 12998328 HWFQMJOZHOSZOS-FZKQIMNGSA-N 305.381 3.162 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1F 7705179 ORXPPCXLSRLPHH-UHFFFAOYSA-N 323.327 3.320 30 40 DGEB Cc1cc(C)n([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n1 71870903 HKLFVWUTLBXTGQ-MRXNPFEDSA-N 314.433 3.138 30 40 DGEB Cc1cc(CCCC(=O)N[C@]2(C#N)CCSC2)c(C)s1 89582409 FJWCRZGZRDGARI-HNNXBMFYSA-N 308.472 3.203 30 40 DGEB C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2ccc(F)cc2)C1 225866287 BBKGQJKIEXODEG-ZDUSSCGKSA-N 312.392 3.366 30 40 DGEB CC(C)c1nc(SCc2ccc(F)cc2)nc(N)c1C#N 225892458 XXNDLTRKVFLCOG-UHFFFAOYSA-N 302.378 3.485 30 40 DGEB N#Cc1ccc(NC(=O)CC2CCOCC2)cc1C(F)(F)F 96443149 IEWJRRCKVFPHGV-UHFFFAOYSA-N 312.291 3.332 30 40 DGEB CC(C)C[C@H](O)CNC(=O)Nc1ccc(C(C)(C)C#N)cc1 96420110 ZRMNWTYDGJANDO-HNNXBMFYSA-N 303.406 3.016 30 40 DGEB C/C(=N\Nc1nn2cnnc2c2ccccc12)c1cccs1 5829687 GXWQGUVHPVSGIJ-LICLKQGHSA-N 308.370 3.175 30 40 DGEB N#CCCn1cc(C=O)c(-c2cccc(Br)c2)n1 2617571 DXVQYIWQRFFGKH-UHFFFAOYSA-N 304.147 3.039 30 40 DGEB CCOc1ccc([C@H]2CCCCC[C@H]2OS(C)(=O)=O)cc1 1725326 RNPDNIBETWPOQL-HZPDHXFCSA-N 312.431 3.478 30 40 DGEB N#CC1(C(=O)OCc2nc(-c3ccc(F)cc3)no2)CCCC1 24757460 MCZMIWFNAHOIBM-UHFFFAOYSA-N 315.304 3.003 30 40 DGEB Cc1ccc(-c2noc([C@@H](C)N(C)C[C@H](C)C#N)n2)cc1F 106830462 HACHKHCBGACECZ-ZYHUDNBSSA-N 302.353 3.337 30 40 DGEB Cc1ccc(Cl)cc1Nc1nc(N)c(C#N)c(CC#N)c1C#N 25637544 FISJXDVVRJBAOM-UHFFFAOYSA-N 322.759 3.179 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108883889 LJOGKLAHLJHLSA-MDLJMBGESA-N 312.413 3.266 30 40 DGEB N#Cc1ccsc1NC(=O)CSc1nc2ccccc2[nH]1 3509736 UIPNINOMANGZPD-UHFFFAOYSA-N 314.395 3.227 30 40 DGEB COc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1Cl 3613814 GQIWNHBXLUATRA-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)Cc1ccccc1 8755885 IJDWJUGPXRADCB-MRXNPFEDSA-N 313.445 3.192 30 40 DGEB C=C(C)COc1cccc(NC(=O)NCCc2ccccn2)c1 67319654 LCGSMSOUPYIELU-UHFFFAOYSA-N 311.385 3.401 30 40 DGEB CC(C)c1n[nH]c(=S)n1/N=C/c1cc(O)c(O)c(Cl)c1 19634414 ODWURPXEBPKRCR-LHHJGKSTSA-N 312.782 3.011 30 40 DGEB CN(C)CCCCC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 71921777 XYLILKPJYXAWGY-KRWDZBQOSA-N 315.461 3.397 30 40 DGEB C[C@@H](C#N)OC(=O)CCNc1ncc(C(F)(F)F)cc1Cl 71921963 ZLAVZUMYKFNMTG-ZETCQYMHSA-N 321.686 3.011 30 40 DGEB C[C@H](NC(=O)NC[C@]1(C)CCCS1)c1cccc(C#N)c1 84651810 TWAMKHSYBZGGOF-LRDDRELGSA-N 303.431 3.204 30 40 DGEB CCCCCCC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 36289280 OSRMOQHQZPPFAZ-GOSISDBHSA-N 302.418 3.304 30 40 DGEB in-vivo Cc1cc2c(cc1C)NC1(CCNCC1)/C(=N/C(C)(C)C)N2 32918780 ZRDBXFSTCZIHPP-UHFFFAOYSA-N 300.450 3.460 30 40 DGEB CC(C)c1noc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2)n1 40714535 YCIGXTFYJFPKJE-HNNXBMFYSA-N 324.384 3.432 30 40 DGEB C=CCOc1ccc(NC(=O)C2(C)COC(C(C)C)OC2)cc1 225914245 DZIPDCTVQXOBCY-UHFFFAOYSA-N 319.401 3.225 30 40 DGEB CCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)c(C#N)c1 225793592 NISGGOKWPOLAJV-KRWDZBQOSA-N 304.390 3.347 30 40 DGEB O=[N+]([O-])c1cccc(/C=N\Nc2ccc3ccccc3n2)c1O 13703997 RLGCDBYMJUKHRX-YVLHZVERSA-N 308.297 3.295 30 40 DGEB in-vitro CC1(C)OB(c2cnc(OC3CCCCC3)s2)OC1(C)C 203613539 FWKSKALOISWUND-UHFFFAOYSA-N 309.240 3.154 30 40 DGEB CCc1nc(NC(=O)[C@@H](C)Oc2ccccc2C#N)sc1C 40142622 HQNZSHZJNBBYPM-SNVBAGLBSA-N 315.398 3.292 30 40 DGEB O/N=C(\c1cccnc1)c1ncc(C(F)(F)F)cc1Cl 100467605 REXRWQJYWXQKLG-VXLYETTFSA-N 301.655 3.375 30 40 DGEB C[C@H](N[C@H](C)c1ccccc1F)C(=O)Nc1sccc1C#N 32797274 UYNYSGKTAYEWSR-MNOVXSKESA-N 317.389 3.437 30 40 DGEB Cc1ccc([C@H]2C=C(C(=O)O)NC3=C2C(=O)CC(C)(C)C3)cc1 102411720 GWDJQUQXYZSAMW-CYBMUJFWSA-N 311.381 3.294 30 40 DGEB C=CCNC(=O)CSc1nc2ccc(CC)cc2cc1C#N 4848944 ISIJWLDOVLGTAE-UHFFFAOYSA-N 311.410 3.063 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CO1 118936543 GJTXTWKSFQDVKQ-VHXYLUBJSA-N 318.457 3.290 30 40 DGEB COc1ccccc1N1CC[C@@H](CNCc2ccc(C#N)cc2)C1 58213866 PAKIMCLHVLPWFY-SFHVURJKSA-N 321.424 3.183 30 40 DGEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)[C@@H]1CC=CCC1 58304547 FGUBFNCKQTXZGX-UKRRQHHQSA-N 306.369 3.015 30 40 DGEB C(=N/Nc1ccc2ccccc2n1)\c1ccc2c(c1)OCCO2 5692907 FDDSKCAAOSZTEC-XDHOZWIPSA-N 305.337 3.452 30 40 DGEB N#CCCCN(CCCO)Cc1ccc(Cl)c(Cl)c1 68831268 CSLDWVULFPNNHQ-UHFFFAOYSA-N 301.217 3.482 30 40 DGEB CC(=O)Nc1cccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)c1 20754423 OLELCJAOOJTOCT-WOJGMQOQSA-N 312.329 3.389 30 40 DGEB COc1cccc(/C=N/c2cccc(F)c2)c1O[C@H](C)C(=O)O 409245371 RSNRXZYGJNEUQK-VURRPDKYSA-N 317.316 3.437 30 40 DGEB O=C(/C=C(\Nc1ccccc1O)c1cccnc1)C(F)(F)F 408751501 QDNKXCNZACJYMM-WQLSENKSSA-N 308.259 3.372 30 40 DGEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(C)o1)CCO2 96051886 XIDSNEVAINNFGE-FUHWJXTLSA-N 305.418 3.162 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)cc1 24002298 YUUUTEMTQCISSF-UHFFFAOYSA-N 306.369 3.196 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc2ccccc12 147761 HQDWQKPIZZYCII-KRWDZBQOSA-N 304.353 3.309 30 40 DGEB N#Cc1nc(COc2ccc(F)cc2)oc1NCc1cccnc1 794729 KUTNUJPIJSDZTG-UHFFFAOYSA-N 324.315 3.271 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)C1(C#N)CCCCC1 72234123 POOWIUMRLDSRJM-HNNXBMFYSA-N 314.433 3.175 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(C2CC2)cs1 26050878 DWLLYGJJDOWKLI-SNVBAGLBSA-N 313.382 3.298 30 40 DGEB CC(C)(C)n1cc(C(=O)OCc2cn3ccccc3c2C#N)cn1 62395152 FEESSEQBUNOONP-UHFFFAOYSA-N 322.368 3.119 30 40 DGEB C[C@H]1CN(c2oc(-c3ccccc3Cl)nc2C#N)C[C@@H](C)O1 13115861 OSOOGEBEFMAUFB-PHIMTYICSA-N 317.776 3.480 30 40 DGEB COc1ccc2oc(C)c(C(=O)N[C@H](C#N)CC(C)C)c2c1 69520339 KWZDYCPPBRKENU-LBPRGKRZSA-N 300.358 3.418 30 40 DGEB N#Cc1cc(NC[C@H](O)c2ccccc2Cl)ccc1[N+](=O)[O-] 97144932 WKRGXGASYWANII-HNNXBMFYSA-N 317.732 3.265 30 40 DGEB Cn1cc([C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C(C)(C)C)cn1 95409780 COFIYSWKVMNQSW-OAHLLOKOSA-N 313.361 3.399 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(OCC)C2CC2)c(C#N)c1 225836561 NBKYIBSJAMXOJY-SFHVURJKSA-N 316.401 3.491 30 40 DGEB N#Cc1cc(Cl)ccc1NC[C@@H]1CCC2(CCOCC2)[C@H]1O 253392987 MILQXOMHSBNIEE-LRDDRELGSA-N 320.820 3.191 30 40 DGEB COc1ccc(C#N)cc1NC(=O)N[C@@H]1CCOc2ccccc21 50108256 JIHBUUFIYMYYHN-CQSZACIVSA-N 323.352 3.212 30 40 DGEB COc1cccc(/C=C/C(=O)Nc2cccc(C#N)c2)c1OC 2638613 UTZMYMKIALUADF-MDZDMXLPSA-N 308.337 3.227 30 40 DGEB Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)s1 69632452 MYNKXNLUZJDKKV-UHFFFAOYSA-N 301.371 3.386 30 40 DGEB COc1cc(C#N)ccc1OCc1noc(-c2ccccc2)n1 69698282 OCLGZHPQRLCYSE-UHFFFAOYSA-N 307.309 3.196 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1 8554483 JLIVMGCMJASEBX-OUKQBFOZSA-N 306.365 3.254 30 40 DGEB Sc1nc(-c2ccccc2)cn1/N=C/c1ccc2c(c1)OCO2 3285160 YWOFPKZRKGJHRL-GIJQJNRQSA-N 323.377 3.450 30 40 DGEB N#Cc1ccc(Nc2ccc(N3CCCC3=O)cc2)c([N+](=O)[O-])c1 18059739 LCJZJGDNYQYYPI-UHFFFAOYSA-N 322.324 3.337 30 40 DGEB COc1ccccc1[C@@H](CNc1ccc(C#N)cn1)N1CCCC1 13016517 IEICTUXNBPYSFY-QGZVFWFLSA-N 322.412 3.211 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2Br)nc1 4739604 APRYJTJVSARJAV-VIZOYTHASA-N 321.134 3.198 30 40 DGEB N#C[C@@H](NC(=O)COCC1CC1)c1cccc(Cl)c1Cl 66393797 HHDCQQQKOMTGRU-GFCCVEGCSA-N 313.184 3.101 30 40 DGEB O=C(NCC#Cc1ccccn1)[C@H]1C[C@@H]1c1ccccc1Cl 95971838 GWRMCJIJISERFD-CVEARBPZSA-N 310.784 3.006 30 40 DGEB Cc1ncc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)s1 89730063 SJBICHVSSGPDFA-UHFFFAOYSA-N 324.327 3.252 30 40 DGEB O=C(O)C(C(=O)/C=C/c1ccc(F)cc1)=C1SCCS1 62716079 WAUAOFVJASEHSZ-ZZXKWVIFSA-N 310.371 3.184 30 40 DGEB COc1cc2c(cc1/C=N/c1ccc([N+](=O)[O-])cc1C)OCO2 409070963 HREPOBMUMNLWDA-CAOOACKPSA-N 314.297 3.391 30 40 DGEB O[C@@H]1[C@@H]2O[C@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O 2001191 DQEPMTIXHXSFOR-FYQPLNBISA-N 302.329 3.432 30 40 DGEB biogenic,in-vitro Cc1ccc(CNC(=O)C(C)(C)C#N)c(OCc2ccco2)c1 96461630 FOOJEDAKARWSMG-UHFFFAOYSA-N 312.369 3.333 30 40 DGEB COc1cccc2c(N=C(O)c3snnc3C)c(C)cnc12 330032939 VGOLLILUUHBTKB-UHFFFAOYSA-N 314.370 3.348 30 40 DGEB N#Cc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2F)cc1 41670 CXWILKIMIOQFAQ-DJKKODMXSA-N 316.336 3.157 30 40 DGEB Cc1nc(N2CCOCC2)sc1C(=O)/C=C\c1cccs1 33380872 RRYIHNJBQLAGAP-PLNGDYQASA-N 320.439 3.246 30 40 DGEB Cn1cc(-c2cc(CNc3ncc(C#N)cc3Cl)ccn2)cn1 1159110506 XDZIAMIZJXABGA-UHFFFAOYSA-N 324.775 3.014 30 40 DGEB N#Cc1ccc(/C=C/C(=O)N2CCC[C@H]2c2cccnc2)cc1 40476672 VTXRACAMERXYIF-BBVFFXRHSA-N 303.365 3.330 30 40 DGEB NC(=O)c1ccccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 297987 MRPZFZSIMWJEHZ-CAOOACKPSA-N 303.705 3.098 30 40 DGEB COc1ccc(CC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1F 47359242 BNIRONJKDUWMIS-LBPRGKRZSA-N 323.327 3.130 30 40 DGEB C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc(C#N)cc1 7066131 HMSYQXVYIQKSCT-GFCCVEGCSA-N 309.325 3.300 30 40 DGEB COc1cc(NC(=O)c2cccc(C#N)c2)c(OC)cc1Cl 7406026 LKGPWFHPIRBCLV-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB CCc1nc([C@H]2CCCN(c3c(F)cc(C#N)cc3F)C2)no1 72300256 QIQGQKGHVOQDIY-NSHDSACASA-N 318.327 3.166 30 40 DGEB NC(=O)N1CCC(=NN=C(c2ccccc2)c2ccccc2)CC1 84517740 VGLJPHOKWWMVGT-UHFFFAOYSA-N 320.396 3.055 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl 95393153 CQTFYATWNJXGEH-BDAKNGLRSA-N 308.186 3.013 30 40 DGEB O=C1CSC(=S)N1/N=C\c1c(Cl)cccc1Cl 33363067 XWUYNJLIOLEFCM-PQMHYQBVSA-N 305.211 3.188 30 40 DGEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3ccc(F)cc3)C2)C1 96048208 OVIFTAOZQXQKED-MSOLQXFVSA-N 305.393 3.152 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=N\c1ccc([N+](=O)[O-])cc1 16161040 ZGJVGKMQDJGHIH-ICFOKQHNSA-N 308.297 3.090 30 40 DGEB CN(C(=O)[C@H](C#N)C(=O)CCc1ccsc1)C1CCCCC1 101093432 VGYTVTFRKWTFEI-OAHLLOKOSA-N 318.442 3.181 30 40 DGEB O=S(=O)(c1ccc(/N=C/c2cccs2)cc1)N1CCCC1 358291 UZSQFAAVDDGHGZ-FOWTUZBSSA-N 320.439 3.283 30 40 DGEB Cc1cc(NC(=O)c2ccc(C(F)(F)F)cc2)n(CCC#N)n1 54537843 WLUBBIFDUKQGBO-UHFFFAOYSA-N 322.290 3.376 30 40 DGEB COc1ccc(-c2nc(C#N)c(NCc3ccncc3)o2)cc1 27663204 GVLBVJMYIPIBNH-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB COC(=O)c1ccc(C(=O)N(CCC#N)c2cccc(C)c2)cc1 69917413 ZEAUCBJVADDXRW-UHFFFAOYSA-N 322.364 3.342 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1 6049458 XGFQJDUPRLVBRX-QGZVFWFLSA-N 317.348 3.069 30 40 DGEB COc1ccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)c(OC)c1 6624197 RQKRWJAYJBRDOG-APSNUPSMSA-N 312.321 3.334 30 40 DGEB biogenic C=CCn1c(S[C@H](C)C#N)nc2cc(Cl)ccc2c1=O 6787593 NBLFBUUZWMCTOD-SECBINFHSA-N 305.790 3.240 30 40 DGEB Cc1ccc(/C=N/N=C2\SCC(=O)N2c2ccccc2)cc1 33295039 CXUAOOPVQFGNLX-ONMBGNKZSA-N 309.394 3.465 30 40 DGEB N#Cc1ccccc1OCC(=O)N(Cc1ccsc1)C1CC1 57379371 QUIVBLATWVVXGA-UHFFFAOYSA-N 312.394 3.190 30 40 DGEB O=C(/C=C/c1ccc2nccnc2c1)c1ccc2c(c1)OCO2 11667508 DLTKYVRDIHVYMD-GORDUTHDSA-N 304.305 3.255 30 40 DGEB C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cccc(OCC)c21 100910319 PVNBOFBNYJLOSF-VLGSPTGOSA-N 316.426 3.208 30 40 DGEB CC(C)(C#N)CCC[S@@](=O)c1ccc2c(c1)OCCCO2 78987500 OAWJLCWXRVNSKO-NRFANRHFSA-N 307.415 3.285 30 40 DGEB N#Cc1cnn2c1N=C1CCCC(O)=C1[C@H]2c1cccc(O)c1 102835768 MIDDQFGMBZWWQX-MRXNPFEDSA-N 306.325 3.132 30 40 DGEB COc1cc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)ccc1C 103504131 LJJOMDMMWUGYGK-MRXNPFEDSA-N 322.364 3.273 30 40 DGEB Nc1nnc(-c2cccc(/N=C/c3ccc4c(c3)OCO4)c2)s1 408718399 LSCIWQOUJTYKPY-QGMBQPNBSA-N 324.365 3.267 30 40 DGEB COc1ccc(CNc2nnc(S[C@H](C)C#N)s2)cc1 14158720 JINWLLYANZWMAP-SECBINFHSA-N 306.416 3.163 30 40 DGEB N#C[C@H](C(=O)OCC(F)(F)F)c1nc2ccccc2s1 89874993 SQHQWCYZTBCBAY-ZETCQYMHSA-N 300.261 3.009 30 40 DGEB C=CCN1C(=O)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O 408549802 ZILOJQBJCPTXPT-ZROIWOOFSA-N 319.382 3.235 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(NC[C@H](O)c2ccncc2)c1 127965452 ZEVBHYBXKMFRRH-AWEZNQCLSA-N 307.275 3.118 30 40 DGEB Cc1cc(C(F)(F)F)nc(SCc2nonc2C)c1C#N 36612140 KWSCQTVNSAJWHA-UHFFFAOYSA-N 314.292 3.264 30 40 DGEB CNC(=O)CCOc1ccc(N[C@@H](C)c2ccc(C#N)cc2)cc1 96437057 BHQXMLYDYJSKDE-AWEZNQCLSA-N 323.396 3.246 30 40 DGEB CC1(C)OB(c2ccc(Cl)c(Cl)c2C=O)OC1(C)C 675081509 FQSOZPYVDGILMO-UHFFFAOYSA-N 300.978 3.105 30 40 DGEB O=C1N=C(N/N=C/c2ccc(F)cc2)S[C@@H]1c1ccccc1 510183 MHEGOGVBBWAKKE-YFEUJDIGSA-N 313.357 3.120 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1O 12403681 YIKKAWCVYBMOAK-OQLLNIDSSA-N 316.273 3.045 30 40 DGEB N#Cc1ccc(OC(=O)c2cccc(OC[C@H]3CCCO3)c2)cc1 26237388 WCWAUHKTAREULE-GOSISDBHSA-N 323.348 3.335 30 40 DGEB C[C@@H](/C=N/Nc1nnc(-c2ccccc2)c(O)n1)c1ccccc1 96796 ZBJCAAFAJARFAV-HCZVKUGISA-N 319.368 3.446 30 40 DGEB N#Cc1ccc(NC(=O)Cc2cc(-c3ccccc3)on2)cc1 41131054 NTGBPBHBZZBUGJ-UHFFFAOYSA-N 303.321 3.394 30 40 DGEB CC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 22198208 BJWPTTRNOSEPQP-UHFFFAOYSA-N 317.458 3.169 30 40 DGEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1 102106673 JSZJUJDXKRRPLJ-ZILBPALQSA-N 301.346 3.388 30 40 DGEB CC1(C)Cc2cccc(OCC(=O)Nc3cccc(C#N)c3)c2O1 5457026 MMVHQPGYSQVMFQ-UHFFFAOYSA-N 322.364 3.289 30 40 DGEB Cc1cccnc1-n1c(S[C@H](C)C#N)nc2ccccc2c1=O 9157209 VJCIJKGRQYXWFI-GFCCVEGCSA-N 322.393 3.093 30 40 DGEB Cc1ccccc1CNC1CCN(c2ccc(C#N)cn2)CC1 67011090 BALOCAVSNVKMEV-UHFFFAOYSA-N 306.413 3.020 30 40 DGEB COc1cccc(CN(C)[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 7418972 CFAFBAVUFUORHF-CQSZACIVSA-N 323.396 3.026 30 40 DGEB N#Cc1cccc(NC(=O)COCc2nc3ccccc3s2)c1 8135567 VQTGLVYECFZRRY-UHFFFAOYSA-N 323.377 3.323 30 40 DGEB C=CCNC(=O)CSCc1csc(-c2ccsc2)n1 69348814 FDBMRJFSNVZGMA-UHFFFAOYSA-N 310.469 3.407 30 40 DGEB CSc1ccc(/C=N/OCC(=O)NCc2cccs2)cc1 9453542 LJORBMWHATXRCW-RQZCQDPDSA-N 320.439 3.137 30 40 DGEB COc1ccc(OC)c(C[C@H](C#N)C(=O)Nc2cccc(C)c2)c1 98212454 RTDMCZMPRWOFII-OAHLLOKOSA-N 324.380 3.333 30 40 DGEB N#Cc1c(Cc2ccccc2)nn(Cc2cccc(F)c2)c1N 225841812 CJILVXNTOPKUOF-UHFFFAOYSA-N 306.344 3.115 30 40 DGEB CCSc1cc(C(=O)[C@@H](C#N)c2nc(C)cs2)ccn1 97374898 QRNNMITVONIIHY-LLVKDONJSA-N 303.412 3.449 30 40 DGEB CC(C)=NN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O 5377820 WOVKALGXZDOIAT-CZUORRHYSA-N 309.479 3.154 30 40 DGEB Cc1cc(NC(=O)CSc2nc3ccccc3cc2C#N)no1 1331048 IZBREHPKPIGZRY-UHFFFAOYSA-N 324.365 3.134 30 40 DGEB N#Cc1ccc(COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 3514235 ZYESXRKMIMCYQS-UHFFFAOYSA-N 316.700 3.477 30 40 DGEB C#CCOc1ccccc1CN(C)Cc1nc2ccccc2n1C 97001570 NCJWGCTYEMNVEC-UHFFFAOYSA-N 319.408 3.217 30 40 DGEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@@H]3C[C@H]12 9360591 VMSHHLDIVCLEKR-SEFVSHJNSA-N 303.446 3.396 30 40 DGEB CN(C)C1CC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)C1 108524648 DRHLLQVLKCBZQI-UHFFFAOYSA-N 301.409 3.004 30 40 DGEB COc1ccc(C(=O)N2C[C@@]3(C)[C@H]4CC[C@]3(C)[C@@]2(C#N)C4)cc1 100867214 AYMVVMFGAXXRTM-QZHFEQFPSA-N 310.397 3.240 30 40 DGEB CCc1ccccc1NC(=O)CNc1ccc(C#N)cc1[N+](=O)[O-] 8777277 PECFDBBRCXIFNH-UHFFFAOYSA-N 324.340 3.079 30 40 DGEB Cc1sc2ncnc(NC(=O)c3cccc(C#N)c3)c2c1C 72274568 UCPKDOJBWWKDMN-UHFFFAOYSA-N 308.366 3.432 30 40 DGEB CCN(CCC#N)Cn1nc(-c2ccccc2C)n(C)c1=S 58244175 SIPOYGAHBZCLRN-UHFFFAOYSA-N 315.446 3.120 30 40 DGEB N#Cc1ccc(CSc2nnc(NC(=O)C3CC3)s2)cc1 3412471 GEESNCFSCFMNHH-UHFFFAOYSA-N 316.411 3.051 30 40 DGEB N#Cc1ccc(-c2ccccn2)nc1SCCN1CCCC1 8783392 BYJFWQJIAPDFJB-UHFFFAOYSA-N 310.426 3.203 30 40 DGEB CCC(=O)/N=C(/N=C(\O)CC)Nc1nc2ccccc2s1 4325570 WQUITCPFPXMADZ-UHFFFAOYSA-N 304.375 3.367 30 40 DGEB CC(C)(C)[C@H](C#N)/N=C(\O)[C@@H]1CCN(c2ccc(F)cc2)C1=O 85439766 JMHOCEAITQGZQP-KBPBESRZSA-N 317.364 3.073 30 40 DGEB Cn1cccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 36288209 POEOTNQKYHRZPH-CAOOACKPSA-N 312.251 3.398 30 40 DGEB CO[C@](C)(C(=O)Nc1ccc(OCC(C)C)cc1C#N)C1CC1 225813085 CCDFAOWKFPOIDB-SFHVURJKSA-N 316.401 3.347 30 40 DGEB CC(C)CN(C1CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 48665953 ZZKBPASUJHHAPQ-UHFFFAOYSA-N 312.822 3.021 30 40 DGEB COC(=O)NCc1ccc(NCc2cc(C#N)ccc2F)cc1 96453608 LJZAPMGPVNZBGB-UHFFFAOYSA-N 313.332 3.165 30 40 DGEB COC(=O)/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(C)=O 358578 GIXABAZZZKEPKT-LCYFTJDESA-N 315.281 3.000 30 40 DGEB COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1 19095750 AIWFTJJFRLPIRD-UHFFFAOYSA-N 316.364 3.460 30 40 DGEB Cc1ccc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1 29225288 XETPEXLLVJARMV-UHFFFAOYSA-N 322.412 3.054 30 40 DGEB C[C@@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1 71831071 XOACCHYSIPRFDQ-MRXNPFEDSA-N 321.424 3.246 30 40 DGEB CC[C@@](C)(C#N)NC(=O)c1cccc(COc2ccc(C)nc2)c1 72284763 AKMHLCITRGFCCW-IBGZPJMESA-N 323.396 3.391 30 40 DGEB N#Cc1cc(CN(C[C@H]2CCCO2)[C@@H]2CCSC2)ccc1F 89952658 SJKIBMATILFUHT-HZPDHXFCSA-N 320.433 3.184 30 40 DGEB COC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C)c1 408904010 CHDLZWWQJHQYJB-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB Cc1ccc(C(=O)C[n+]2ccccc2Br)cc1C 73658727 ZRMYZNLJBBYFAH-UHFFFAOYSA-N 305.195 3.236 30 40 DGEB CC(C)(C#N)C(=O)NCC1(c2ccccc2Br)CC1 78171354 XXEPAEGZQMTDPM-UHFFFAOYSA-N 321.218 3.147 30 40 DGEB COc1cccc(OC)c1CCC(=O)Nc1cccc(C#N)c1 225993153 DSNRDQSYTSKBGI-UHFFFAOYSA-N 310.353 3.147 30 40 DGEB N#C[C@@H]1CCC[C@H]1NC(=O)c1c(F)cccc1Br 95408032 UYLXCIYIWSVKRC-GZMMTYOYSA-N 311.154 3.010 30 40 DGEB N/C(=N/O)[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 12375049 MLHDNEHYFDEEHH-SECBINFHSA-N 308.179 3.097 30 40 DGEB Cc1noc(/N=C/N(C)C)c1Sc1ccccc1[N+](=O)[O-] 5600853 GNCBABXYFZBAHM-RIYZIHGNSA-N 306.347 3.264 30 40 DGEB CC(=O)Nc1cccc(OCCCOc2cccc(C#N)c2)c1 1579077 QILBXJSJZGAPEA-UHFFFAOYSA-N 310.353 3.365 30 40 DGEB C#C[C@@](C)(CC)NC(=O)c1cc2c(ccc3ccccc32)oc1=O 99816 PSNAKMJPZQNCBJ-FQEVSTJZSA-N 319.360 3.478 30 40 DGEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccccc1 132142 VNPXKXSKKUVBEM-UHFFFAOYSA-N 307.378 3.013 30 40 DGEB CC1(C)CC(=O)C=C(Sc2nnn(-c3ccccc3)n2)C1 6050195 FFXUPAZAYPQJQQ-UHFFFAOYSA-N 300.387 3.027 30 40 DGEB COc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C)c(OC)c2)cc1 103503148 SKSOAVXKBONNMF-INIZCTEOSA-N 323.348 3.218 30 40 DGEB C=CCNC(=O)Nc1ccc(C(=O)NC2CCCCC2)cc1C 47717047 QTFHYAUALSSHSU-UHFFFAOYSA-N 315.417 3.365 30 40 DGEB C[C@H](OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1 24751304 IPVYVIGFQOMCBS-ZDUSSCGKSA-N 314.385 3.399 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(F)c1 6828970 IMPJBEUSFUDZFA-HNNXBMFYSA-N 312.348 3.075 30 40 DGEB C#CCN(C(=O)Nc1cccnc1OC)[C@H]1CCc2ccccc21 83915396 WJGYDGWHMJKDAJ-KRWDZBQOSA-N 321.380 3.245 30 40 DGEB COc1cccc(C/N=C(/O)N2CC=C(C(C)(C)C)CC2)n1 328878340 JBGDEYHUCAEDQU-UHFFFAOYSA-N 303.406 3.182 30 40 DGEB O=C(O)c1ccc(C[C@@](F)(N(F)F)C(F)(F)S)cc1 98073380 VXGXBJQCZUVFSJ-SECBINFHSA-N 301.236 3.187 30 40 DGEB COc1ccccc1[C@@H]1CC(=O)C2=CN[C@@H]3CCCC[C@H]3N=C2C1 250408725 VNHDAOAMUWRFGL-IAOVAPTHSA-N 324.424 3.381 30 40 DGEB C#C[C@@](C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O 99484 ANSFCQCVFAEYEK-IBGZPJMESA-N 309.365 3.053 30 40 DGEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2o1 51076 NVCOVBKGARWZLI-UHFFFAOYSA-N 309.350 3.430 30 40 DGEB O=C(O)COc1ccccc1/C=N/Nc1ccc2ccccc2n1 21555207 QGRGSJWFSDJLOP-YBFXNURJSA-N 321.336 3.144 30 40 DGEB N#CCCCSc1ncnc2c1cnn2-c1ccc(F)cc1 8728818 WNGJCGPOWHSUSW-UHFFFAOYSA-N 313.361 3.350 30 40 DGEB Cc1cnn(CC/C(O)=N/c2nc(-c3ccc(C)s3)n[nH]2)c1 57549913 RNFPOTJIXWBRBD-UHFFFAOYSA-N 316.390 3.025 30 40 DGEB O=C1C=C/C(=N\Nc2cccc(OC(F)F)c2)c2cccnc21 18006222 DZRHCNDCDTUMCE-FYJGNVAPSA-N 315.279 3.252 30 40 DGEB CC[C@@H](C)Oc1ccccc1/C=N\N1C(=O)CSC1=S 409345229 KUGUQEHZEPTFNX-IIBSKXHVSA-N 308.428 3.058 30 40 DGEB CN1C(=O)CCc2cc(NC(=O)C3(C#N)CCCCC3)ccc21 69879184 PHCNWEKKOFZUFC-UHFFFAOYSA-N 311.385 3.008 30 40 DGEB Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1C 4820213 CQDBEGKDODDPRN-VCHYOVAHSA-N 309.329 3.236 30 40 DGEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1c2ccccc2C[C@H]1C 7441565 ACRVGYHVHSRDLM-ZIAGYGMSSA-N 306.365 3.303 30 40 DGEB C#CCN(CC#C)C(=O)Nc1ccc2c(ccn2CC(C)C)c1 97164700 JLBPGERZNUAJBD-UHFFFAOYSA-N 307.397 3.398 30 40 DGEB Cc1cc(Cl)cc(C)c1OCC(=O)N[C@@](C)(C#N)C1CC1 9515537 DSPGNYQKBPVBGN-INIZCTEOSA-N 306.793 3.144 30 40 DGEB CCOc1ccc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OC 32227839 WJIDOKLUMGSADX-WQRHYEAKSA-N 314.341 3.238 30 40 DGEB CC(C)(C)OC(=O)N1CCCC[C@H]1COc1cc(C#N)ccn1 72203756 HUTUGZFDQXARRX-AWEZNQCLSA-N 317.389 3.122 30 40 DGEB N#Cc1nn(-c2ccccc2)nc1N1CC[C@@H](c2ccccc2)C1 256045859 BIWSDVDIPLQQMD-MRXNPFEDSA-N 315.380 3.133 30 40 DGEB CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=N[C@@H]2CCCC[C@H]2N1 253486617 YKZNHYZHWXQTTH-FVQBIDKESA-N 324.424 3.468 30 40 DGEB CN(Cc1cccc(C#N)c1)C[C@H](O)c1c(F)cccc1F 51322618 BCUAVSOLNGHVSU-INIZCTEOSA-N 302.324 3.002 30 40 DGEB C#Cc1cccc(N(Cc2cccs2)C(=O)c2cnccn2)c1 69698771 IBXMPXWNKKYITC-UHFFFAOYSA-N 319.389 3.366 30 40 DGEB CC(C)=CC(=O)C/C(C)=C/C[C@]12CC(=O)CC[C@H]1OC(=O)C2 1772591291 RNQKBLDOWWXEBH-GHKOHHAKSA-N 304.386 3.303 30 40 DGEB CN(Cc1ccc(C(=O)NC2CC2)cc1)Cc1cccc(C#N)c1 27289170 PXOLMDRPDPLMTD-UHFFFAOYSA-N 319.408 3.082 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(Cn3cccn3)c2)c1 32817269 UAGCFQSGKSDSFM-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB COc1ccc(/C=C/C(=O)c2c(O)ccc(OC)c2OC)cc1 4887086 WXNMBICJBTXURA-RMKNXTFCSA-N 314.337 3.314 30 40 DGEB C=CCn1nnnc1NCc1c(OCC)ccc2ccccc12 7601957 YZIAKGATMNWMFS-UHFFFAOYSA-N 309.373 3.023 30 40 DGEB N#C[C@@H](C(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccn1 12559988 SSEAELHQOBDILE-GFCCVEGCSA-N 324.723 3.331 30 40 DGEB CC(=N\Nc1ccccc1C)/C(=N/O)C(=O)Nc1ccccc1 57353038 OTJSZWIHSXVXSB-BDPPCBAMSA-N 310.357 3.252 30 40 DGEB N#Cc1cccc(NC(=O)Nc2ccn(Cc3ccccc3)n2)c1 48356291 BTEFMUUTKUECAZ-UHFFFAOYSA-N 317.352 3.447 30 40 DGEB CC(=O)/C(=C\c1ccsc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 5069971 IFRPUPNJFSZHMX-RIYZIHGNSA-N 316.338 3.267 30 40 DGEB COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 6166302 QDMCAXYWSRCAFC-NJPLLEPOSA-N 324.332 3.243 30 40 DGEB biogenic CCSC(=O)Nc1n[nH]c(SCc2ccc(C#N)cc2)n1 6791004 IVFCAUWUMGYHCI-UHFFFAOYSA-N 319.415 3.254 30 40 DGEB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C#N)cc2)c1 15132774 PUDIPEBGWDIRMU-GFCCVEGCSA-N 310.353 3.066 30 40 DGEB COc1cccc(/C=N\c2cccc(O)c2)c1O[C@@H](C)C(=O)O 409222451 XEMBGTFHEKXOCN-TZQXVGBESA-N 315.325 3.003 30 40 DGEB O=[N+]([O-])c1cccc(/N=C\c2ccc(N3CCOCC3)cc2)c1 409092832 ZLLNPPHCWPOFOX-AQTBWJFISA-N 311.341 3.182 30 40 DGEB N#Cc1ccc(S(=O)(=O)/N=C(\O)C2CCCC2)cc1Cl 78612361 IZIJRDNNYJIRFG-UHFFFAOYSA-N 312.778 3.047 30 40 DGEB CCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225817450 QNWSYVCXNMRBLY-KRWDZBQOSA-N 304.390 3.489 30 40 DGEB COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F 101008849 MBDQOIDXSFHMFM-UHFFFAOYSA-N 306.080 3.075 30 40 DGEB N#Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1 32914716 GBSOQRJYZIAPOR-UHFFFAOYSA-N 305.381 3.088 30 40 DGEB N#Cc1cccnc1N1CCC[C@H]1c1ccc2c(c1)OCCCO2 23990032 BCAPCLAEDMVOCK-INIZCTEOSA-N 321.380 3.456 30 40 DGEB CC(C)N(CC(=O)N(C)C(C)(C)C#N)Cc1cccc(Cl)c1 47958984 LWXHOCJFSJTNDE-UHFFFAOYSA-N 321.852 3.311 30 40 DGEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1 16102447 JSZJUJDXKRRPLJ-XKPXMVKTSA-N 301.346 3.388 30 40 DGEB CC(C)(C#N)C(=O)NCCCO[C@H]1CCCc2ccccc21 71905201 MNMQGHWNTLEZQC-INIZCTEOSA-N 300.402 3.137 30 40 DGEB CCn1c(N/N=C/c2ccccc2[N+](=O)[O-])nc2ccccc21 408692161 FWWRIEHFASKWDO-GZTJUZNOSA-N 309.329 3.410 30 40 DGEB CCOC(=O)c1ccc(N/C(C)=C/C(=O)c2cccnc2)cc1 32138872 LLMOLPHGFRPECT-ACCUITESSA-N 310.353 3.457 30 40 DGEB Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)c1cnn(C)c1C#N 252482208 DAQPBQMVTKEWBC-HNNXBMFYSA-N 324.428 3.460 30 40 DGEB CC1=C(/N=C(\S)NC(=O)c2ccccc2)NCc2ccccc21 31959 PUBJFPLMXBDARU-UHFFFAOYSA-N 323.421 3.194 30 40 DGEB O=C(OCCCC(F)(F)C(F)(F)C(F)(F)F)C(F)F 1565660588 VQSQZKBXCQWCOM-UHFFFAOYSA-N 306.124 3.408 30 40 DGEB CCc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1 3392731 JMFZEPMKTYTZOJ-LDADJPATSA-N 316.426 3.178 30 40 DGEB CN(Cc1ccc(C(=O)NC2CC2)cc1)c1cccc(F)c1C#N 30860998 LOWQILHHWGUURT-UHFFFAOYSA-N 323.371 3.226 30 40 DGEB CCCCCCCNCCOC(=O)c1ccc([N+](=O)[O-])cc1 1710483 OGJNPXYXQKVBTC-UHFFFAOYSA-N 308.378 3.312 30 40 DGEB CCc1ccc(C(=O)COc2ccc(C#N)cc2OC)s1 7394142 GDVJOURTZXVUIV-UHFFFAOYSA-N 301.367 3.452 30 40 DGEB C/N=C1\S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C 100976290 LTHLXPUWULTNID-SEBBDNGOSA-N 317.197 3.231 30 40 DGEB C=CCN(Cc1cccs1)C(=O)c1ccnc(-n2ccnc2)c1 58063735 JHUPJZLUMSWYBZ-UHFFFAOYSA-N 324.409 3.157 30 40 DGEB C=CCN(CCc1ccccc1)C(=O)NCc1cccc(C)n1 58343892 DEPYQZNUHRWOBQ-UHFFFAOYSA-N 309.413 3.330 30 40 DGEB C=C(C)COc1ccc2c(c1)c(C(=O)OCCOC)c(C)n2C 2215197 RWPKZHHWKUREHM-UHFFFAOYSA-N 317.385 3.245 30 40 DGEB N#Cc1ccc(NCc2ccc(-n3cccn3)cc2)c([N+](=O)[O-])c1 45802174 CDKNSSJSTQSYSA-UHFFFAOYSA-N 319.324 3.264 30 40 DGEB Cc1nc(SCC(=O)Nc2nccs2)c(C#N)c(C)c1C 5587272 OZJAMKLDUIYGAB-UHFFFAOYSA-N 318.427 3.066 30 40 DGEB CC(C)NC(=S)N/N=C/C=C1/N(C)c2ccccc2C1(C)C 7734758 LVUPMDBKTNFBRP-MIKCAUBTSA-N 316.474 3.156 30 40 DGEB N#CCSc1ccccc1C(=O)NCc1ccccc1F 8312209 XZAPLVJJWCLMJE-UHFFFAOYSA-N 300.358 3.371 30 40 DGEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@H](C)C#N 96417033 LZRMYNNWFGTSMH-SNVBAGLBSA-N 312.291 3.160 30 40 DGEB C[C@H](Oc1ccc(/C=N\c2ccc3c(c2)OCO3)cc1)C(=O)O 408858563 QIYHMVWFNDBYLF-HCGGYXKBSA-N 313.309 3.018 30 40 DGEB CC(C)c1noc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 41121963 SHDDYMLMPWUAPH-UHFFFAOYSA-N 324.384 3.084 30 40 DGEB CCCO[C@@](C)(C(=O)Nc1ccc(OC)c(C#N)c1)C1CC1 225858154 FCQVJQDUAOUWOB-QGZVFWFLSA-N 302.374 3.101 30 40 DGEB N#Cc1ccc2c(c1)CCCN2C(=O)[C@H]1OCCc2ccccc21 297713289 ITQWJEFLCGNXMS-IBGZPJMESA-N 318.376 3.151 30 40 DGEB Cc1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 61737 HLMCVCSRGPGONN-FRKPEAEDSA-N 300.270 3.088 30 40 DGEB COc1cc(/C=N/NC(=S)Nc2ccc(C)cc2)ccc1O 357854 CBHCNYCAJSYRKT-LICLKQGHSA-N 315.398 3.030 30 40 DGEB CC(=O)Oc1ccccc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 4808191 KHTNQYZKWWXHER-MDZDMXLPSA-N 311.293 3.416 30 40 DGEB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 7005014 XZJMXFASVPPNAM-HZPDHXFCSA-N 322.408 3.463 30 40 DGEB Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/n1cnnc1 409089272 ZQNUUBAOQZNAAH-LSHDLFTRSA-N 322.412 3.334 30 40 DGEB Cc1cc(NC(=O)c2occc2COc2cccc(C#N)c2)no1 69583775 YSENVWOMUFHLKZ-UHFFFAOYSA-N 323.308 3.279 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(CCC)OC)cc1C#N 225796865 GSHDWAQMCTXZOB-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1NCCO 18995716 PDHUJFQOUGUTKG-UHFFFAOYSA-N 307.275 3.043 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)C1=NO[C@H](c2ccccc2)C1 52986458 CFFZOQLIZOILBM-SFHVURJKSA-N 319.364 3.034 30 40 DGEB CCn1c(=O)c(/C=N/c2ccccc2N)c(O)c2ccccc21 103461977 HSQLTJMNUSFGRT-RGVLZGJSSA-N 307.353 3.060 30 40 DGEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccccc1)=C2 39409560 JKAFBUPVWWYXLR-UHFFFAOYSA-N 323.392 3.416 30 40 DGEB biogenic C=CCc1cc(C(=O)N2CC(=O)Nc3ccccc32)ccc1OC 408705511 HJMBULVDNIJFJR-UHFFFAOYSA-N 322.364 3.023 30 40 DGEB COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1OC 35298215 ALKSONUOEPCKGA-UHFFFAOYSA-N 309.369 3.098 30 40 DGEB COc1ccc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)cc1 7790634 GHIWHVUCBBNAAU-BLLLJJGKSA-N 306.431 3.230 30 40 DGEB Cc1ccc(C(=O)NCC#CCN(C)Cc2ccccc2)cc1C 75165118 PTXSKQUYCGIFSO-UHFFFAOYSA-N 320.436 3.169 30 40 DGEB CC(C)(C)c1cc(I)c(O)c(C#N)c1 225292716 RQMBTBJHVICCJB-UHFFFAOYSA-N 301.127 3.166 30 40 DGEB C=CCN(c1ccc(F)cc1F)S(=O)(=O)c1ccccc1 224670996 NFAIQZDZFSILAW-UHFFFAOYSA-N 309.337 3.346 30 40 DGEB C[C@@H](c1ccco1)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N 96427835 WEOIHSOCLUCORF-JTQLQIEISA-N 324.789 3.186 30 40 DGEB CC(C)c1ccc(-c2nc(Cn3cnc(C#N)n3)cs2)cc1 14143792 UKSGKJUVARQJDR-UHFFFAOYSA-N 309.398 3.445 30 40 DGEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccccc2F)c1C 6246624 YNHQNGBWDFOXDJ-VXLYETTFSA-N 318.421 3.051 30 40 DGEB C=CC[C@@H]1CCC/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1 344510 VYJMBJUSAWBXPK-DHSYKJLNSA-N 306.431 3.396 30 40 DGEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)nc1 21334995 FAZWOTCKCLETLD-UHFFFAOYSA-N 308.790 3.116 30 40 DGEB N#CCSc1nc2ccsc2c(=O)n1Cc1ccccc1 3059209 NLWMKMYOYOSEKP-UHFFFAOYSA-N 313.407 3.122 30 40 DGEB N#Cc1cc(C(=O)c2ccccc2O)cn2c1nc1ccccc12 1398274 AHSZBYMNURLKSC-UHFFFAOYSA-N 313.316 3.296 30 40 DGEB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(C#N)cc1 3571371 RUIIYWXSEPNYNU-UHFFFAOYSA-N 318.332 3.388 30 40 DGEB N#Cc1ccc(NCc2cccc(CN3CCCC3=O)c2)c(F)c1 69507961 LGJBNLIURQHIJD-UHFFFAOYSA-N 323.371 3.432 30 40 DGEB Brc1cc2c(cc1/C=N/Nc1ccccn1)OCO2 5332386 ZIUHRLIIJIRPBH-FRKPEAEDSA-N 320.146 3.019 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(F)c(F)c1F 4846976 SIYBCYNVALXBLH-VIFPVBQESA-N 320.270 3.382 30 40 DGEB COc1ccc(C2=CCN(C(=O)C3(C#N)CCCC3)CC2)cc1 71820982 DVGBNGPKVMHPRT-UHFFFAOYSA-N 310.397 3.395 30 40 DGEB C=CCN1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O 409093724 BHPAQRKXJAHQQK-LFYBBSHMSA-N 323.757 3.291 30 40 DGEB Cc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218480373 TULJCPXNXQPGJJ-KSZLIROESA-N 311.406 3.383 30 40 DGEB CCCO[C@](C)(C(=O)Nc1ccc(OC)c(C#N)c1)C1CC1 225858170 FCQVJQDUAOUWOB-KRWDZBQOSA-N 302.374 3.101 30 40 DGEB CCCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225839763 SJEQCMZFXNSCKX-QGZVFWFLSA-N 318.373 3.017 30 40 DGEB O=[N+]([O-])c1ccc(Cl)cc1/C=N/N=C\c1ccccc1O 16919853 GAWDDXXURLKERJ-VAQFQWRASA-N 303.705 3.407 30 40 DGEB N#Cc1cn(CC(=O)N2CCc3ccccc32)c2ccccc12 5900118 HYFWADVHPXZTKV-UHFFFAOYSA-N 301.349 3.102 30 40 DGEB CCCCCCCCNCc1ccc2c(c1)n(C)c(=O)n2C 101350393 KOXCRWNOACEOOW-UHFFFAOYSA-N 303.450 3.327 30 40 DGEB Cc1ccc([C@H]2OCCC[C@@H]2CNc2nccnc2C#N)cc1 78678003 FORDXUGXDOYJIL-NVXWUHKLSA-N 308.385 3.237 30 40 DGEB CC(=O)Nc1cccc(C(=O)/C=C/c2cnc3cc(C)ccn23)c1 78876705 ATSMJWVXJDOKKU-VOTSOKGWSA-N 319.364 3.497 30 40 DGEB C[C@@H]1Cc2ccccc2N1CCC(=O)Nc1sccc1C#N 23218030 FQLXXTLXQAZABN-GFCCVEGCSA-N 311.410 3.400 30 40 DGEB COC(=O)/C(=C\c1ccc(OC(=O)c2ccccc2)cc1)C(C)=O 3181991 FODRQTRMBHGJAS-ATVHPVEESA-N 324.332 3.051 30 40 DGEB Cc1sc(NC(=O)[C@H]2COc3ccccc3O2)c(C#N)c1C 4570317 OPGLNGUCINTDBQ-CQSZACIVSA-N 314.366 3.015 30 40 DGEB CCOc1ccc(S(=O)(=O)N/N=C(\C)C2CCCCC2)cc1 4863623 GNVRGWBADJHLFA-GHRIWEEISA-N 324.446 3.320 30 40 DGEB CCN(c1ccccc1C)S(=O)(=O)c1ccc(C#N)cc1 19805120 KUEZCKOKRGTYFQ-UHFFFAOYSA-N 300.383 3.082 30 40 DGEB N#Cc1cnn(-c2ccc(NC(=O)CC3=CCCCC3)cc2)c1N 95389653 ZVPICMMPGNAGSM-UHFFFAOYSA-N 321.384 3.155 30 40 DGEB N#C[C@H](C(=O)c1ccc(OC2CCOCC2)cc1)c1ccccn1 96441825 QWWCJFPZPXHEQS-KRWDZBQOSA-N 322.364 3.129 30 40 DGEB CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]2C#N)cc1 242495589 GKKDPBNEYMGFPU-RCCFBDPRSA-N 311.406 3.328 30 40 DGEB CC(C)c1noc([C@H](C)O/N=C2/CCOc3ccccc32)n1 95962697 ZWCHPRZJLSBRFQ-AFSRSGBESA-N 301.346 3.457 30 40 DGEB O=[N+]([O-])c1ccc2nc(N/N=C/c3ccc(O)cc3)sc2c1 16889912 DWWMZADRQWXKFN-OVCLIPMQSA-N 314.326 3.356 30 40 DGEB CC(=O)Oc1ccc2c(c1)Cc1cc(/N=C3\C=CC(=O)O3)ccc1-2 17162337 XTBYJCPDVCPHCP-CZIZESTLSA-N 319.316 3.326 30 40 DGEB CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1CCCC2=O 67435 NNWDKRMVHVFPGU-OAHLLOKOSA-N 304.777 3.433 30 40 DGEB CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N 891582 SIUOYCWDFMYYFD-UHFFFAOYSA-N 316.382 3.160 30 40 DGEB N#CCc1ccc(OCCNC(=O)c2cccc3[nH]ccc23)cc1 78986434 DGHBGQYCPSCZBV-UHFFFAOYSA-N 319.364 3.043 30 40 DGEB CCCCCCCCCCC[C@H]1NC(=S)NC(=O)[C@@H]1C#N 104212281 BRBYBXAEVFZZFR-ZIAGYGMSSA-N 309.479 3.420 30 40 DGEB Cc1cc(NCCCN(C)C)n2c(nc3ccccc32)c1C#N 4095444 MZGDYPYPJYRXIN-UHFFFAOYSA-N 307.401 3.031 30 40 DGEB C/C(=N\OCc1ccccc1C#N)c1ccc2c(c1)OCCO2 6084283 BKGNAAYGANTNPX-DEDYPNTBSA-N 308.337 3.270 30 40 DGEB N#Cc1ccsc1NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1 8268308 IZMZXISIJWRYSS-GXTWGEPZSA-N 303.431 3.070 30 40 DGEB CC(C)(C#CCN1CCCC[C@H]1c1cccnc1)OCCC#N 55236087 SFMQKOYHBQZMFL-SFHVURJKSA-N 311.429 3.321 30 40 DGEB biogenic O=C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 225666787 YYFWHOWYBRBCND-OWCLPIDISA-N 320.797 3.095 30 40 DGEB N#C[C@H](C(=O)c1ccn(-c2ccccc2Cl)n1)c1ccccn1 51898261 HRKPQPAOWAQONP-LBPRGKRZSA-N 322.755 3.411 30 40 DGEB CCc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 19790533 DOWZIOLVPXYXPC-PGMHBOJBSA-N 307.441 3.401 30 40 DGEB Cc1cc(C(=O)n2cc(C#N)c3ccccc32)ccc1[N+](=O)[O-] 226361716 WCVWFAUHELARJK-UHFFFAOYSA-N 305.293 3.418 30 40 DGEB N#CC1(C(=O)N2CCN(c3ccccc3Cl)CC2)CCCC1 29962903 YNEWLGFQVNUCCH-UHFFFAOYSA-N 317.820 3.073 30 40 DGEB C/C(NC(=O)c1ccc2ncccc2c1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100745902 USQUWCCYHSJURL-RUFAVTIMSA-N 320.392 3.484 30 40 DGEB biogenic N#Cc1ccc(NC(=O)COc2ccccc2C#N)cc1Cl 4846952 KQJBSTLNLZSTSV-UHFFFAOYSA-N 311.728 3.101 30 40 DGEB Cc1ccc(Cl)cc1S(=O)(=O)N(CC#N)c1ccccc1 58109034 CZKIMUGTKCVLHO-UHFFFAOYSA-N 320.801 3.367 30 40 DGEB N#Cc1ccc(OCCOC(=O)c2ccc3ccccc3n2)cc1 10664681 HYCSYBZREGNFSV-UHFFFAOYSA-N 318.332 3.342 30 40 DGEB OCC#CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 2327503 UMQSRKCTOCPUBM-UHFFFAOYSA-N 315.181 3.131 30 40 DGEB O=[N+]([O-])c1ccc(NN=C2Cc3ccccc3C2)c([N+](=O)[O-])c1 7893764 UGPKSQGCANGPPO-UHFFFAOYSA-N 312.285 3.070 30 40 DGEB CCn1cnnc1[C@@H]1CCCN(c2ccc(Cl)cc2C#N)C1 91627441 XPMMOTJLLQBBIF-GFCCVEGCSA-N 315.808 3.207 30 40 DGEB CCc1nc([C@@H]2CCCN(c3ccc(C#N)cc3F)C2)no1 72300253 XPGNGTAWGMFDFI-GFCCVEGCSA-N 300.337 3.027 30 40 DGEB CCOc1cc(/C=C2/Oc3cc(O)ccc3C2=O)ccc1OC 96930448 JNIWYOMFELNLOO-RQZCQDPDSA-N 312.321 3.416 30 40 DGEB COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1ccccc1Cl 225877485 ANKSAYJUYMJKOK-LLVKDONJSA-N 319.792 3.057 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)[C@@H]2O 83292010 GKUQOSSSOLNAIL-XJIZNKBASA-N 302.414 3.058 30 40 DGEB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC#N 49705716 OPIRVTSKGXCTKJ-QRQLOZEOSA-N 314.429 3.277 30 40 DGEB Cc1cccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)c1 198090066 JONOVVOQEZFOJP-UHFFFAOYSA-N 301.220 3.418 30 40 DGEB CN(C)c1cc(C(F)(F)F)cc(-c2cccc(/C=N/N)c2)n1 91695283 FKLPPANBMLSXBP-AWQFTUOYSA-N 308.307 3.126 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245228246 LJOGKLAHLJHLSA-WNZSCWOMSA-N 312.413 3.266 30 40 DGEB COc1cc(/C=N\N=C/c2ccc(F)cc2)cc(OC)c1OC 17025260 GEMCABCPXHKJIM-PZRYXVKFSA-N 316.332 3.305 30 40 DGEB COC(=O)c1cc(-c2cccc3ccccc23)nc(O)c1C#N 8655360 NUZNTHAIJRQTBF-UHFFFAOYSA-N 304.305 3.266 30 40 DGEB CCc1c(C)sc(NS(=O)(=O)c2cccs2)c1C#N 27922233 QJINXXHUCBTZGM-UHFFFAOYSA-N 312.441 3.353 30 40 DGEB CCCCOc1ccc(/C=N/n2cnc3ccccc3c2=O)cc1 21361513 TUUISSJSAHRWFX-FYJGNVAPSA-N 321.380 3.458 30 40 DGEB COC[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1 72310988 JSDLNJAHOWTWFY-CYBMUJFWSA-N 301.302 3.168 30 40 DGEB CSc1ccc(C#N)cc1NCc1csc(NC(C)=O)n1 95406219 GDZAYJPOQSYUIR-UHFFFAOYSA-N 318.427 3.307 30 40 DGEB CC(=O)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 32275193 LSOYTFIXVAHHOO-XSFVSMFZSA-N 308.381 3.476 30 40 DGEB N#CC1(C#N)[C@H]2C=C[C@H]3C=C(c4ccccc4)[C@H]([C@@H]23)C1(C#N)C#N 45070563 LROHCOGHINRPMC-DZJNRPSUSA-N 308.344 3.199 30 40 DGEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(C#N)cc1 57884547 XWALJCFQLFYGNU-PXNMLYILSA-N 314.410 3.090 30 40 DGEB N#CCSc1nnc(-c2cccnc2)n1CCc1ccccc1 5773204 ULUWWYWHWRGKIM-UHFFFAOYSA-N 321.409 3.198 30 40 DGEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C\c1cccc(O)c1 6222181 JLNHVQGYYOHALG-JAIQZWGSSA-N 316.316 3.176 30 40 DGEB Cn1/c(=N/N=C/c2cccc([N+](=O)[O-])c2)sc2ccccc21 5390745 WZLNRMYYOGPPPT-PDTIZXBLSA-N 312.354 3.083 30 40 DGEB C/C(=N\Nc1nncc2ccccc12)c1ccc2c(c1)OCCO2 6287684 JPAZUNOCEZAQCL-UDWIEESQSA-N 320.352 3.237 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1ccccc1 12408538 SHYPTVOAIGGIMG-CQSZACIVSA-N 310.357 3.292 30 40 DGEB C#CCOc1ccc(NC(=O)NC[C@@H](C)c2nccs2)cc1 97113263 JDXXCKPWSNXQHI-GFCCVEGCSA-N 315.398 3.080 30 40 DGEB Cc1sc(NC(=O)COc2cccc(F)c2)c(C#N)c1C 3272486 MCQQQZAZHLMSIZ-UHFFFAOYSA-N 304.346 3.393 30 40 DGEB COc1cc2c(cc1OC)[C@H]1CC(=O)C3=C(CCCC3)N1CC2 1394959 INEDYLNPEMMYNM-MRXNPFEDSA-N 313.397 3.404 30 40 DGEB C=CCNc1nc(-c2cc(C)n(CCC(=O)O)c2C)cs1 24980381 FCQLPCFKHJQFSV-UHFFFAOYSA-N 305.403 3.301 30 40 DGEB N#CCCn1cc(C=O)c(-c2ccccc2Br)n1 4200361 WETMDVQMSRTUER-UHFFFAOYSA-N 304.147 3.039 30 40 DGEB CC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C 409056421 DOPIUFZYLXIXQP-UHFFFAOYSA-N 314.366 3.148 30 40 DGEB N#C[C@@H](C(=O)CSCc1ccncc1)c1nc2ccccc2o1 71803548 KHABTFFTHMZJJB-ZDUSSCGKSA-N 323.377 3.332 30 40 DGEB C[C@@H](Oc1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1)C(=O)O 408856183 PMZFGCHKEMZYND-VBYYMIJXSA-N 314.297 3.197 30 40 DGEB CC1=CC(=O)C=C/C1=N/OC(=O)c1ccc(Br)cc1 33315985 JYYCWZPVKLYPMK-SSZFMOIBSA-N 320.142 3.047 30 40 DGEB CC(=O)Nc1cc(C(=O)O[C@@H]2CCCC[C@H]2C#N)ccc1F 78612143 YPZSXEPICKCXAV-SWLSCSKDSA-N 304.321 3.023 30 40 DGEB COc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C#N 225808444 BHVHUQHCKUOKLV-SJKOYZFVSA-N 302.374 3.101 30 40 DGEB COc1ccccc1[C@@H]1CC(=O)C2=CN[C@@H]3CCCC[C@@H]3N=C2C1 227104517 VNHDAOAMUWRFGL-XKQJLSEDSA-N 324.424 3.381 30 40 DGEB CCCCN[C@@H]1[C@H](CC)[C@@H](CCC)C(C#N)(C#N)C1(C#N)C#N 19940071 GVWUVVGKPXKBNC-BZUAXINKSA-N 311.433 3.268 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@@H]3C[C@@H]2C3(C)C)cc1 104100675 JSDMTKDFMICRRX-NAFRVWLBSA-N 306.431 3.085 30 40 DGEB Cc1csc(C2=C(O)CN(/N=C/c3cccs3)C2=N)n1 102728227 YKIQVONXMBUOIV-VOKXQCRASA-N 304.400 3.109 30 40 DGEB N#Cc1cc(N)ccc1N1CCN(c2cccc(Cl)c2)CC1 20135147 JXDMIQXKSDYGNN-UHFFFAOYSA-N 312.804 3.120 30 40 DGEB N#Cc1c(Cl)nsc1N1CCO[C@H](c2ccccc2)C1 44975232 GRPDWHUBLKVABD-LBPRGKRZSA-N 305.790 3.246 30 40 DGEB Cn1cc(CNc2oc(-c3ccc(Cl)cc3)nc2C#N)cn1 61997363 PEJWQHVFSPSQLF-UHFFFAOYSA-N 313.748 3.212 30 40 DGEB Cc1ccc(N/C(S)=N/N(C)c2nc(C)cnc2C)cc1 8685036 KIDGNVVUPYJFSX-UHFFFAOYSA-N 301.419 3.151 30 40 DGEB CC[C@](C)(C#N)NC(=O)c1cccc(COc2ccc(C)nc2)c1 72284764 AKMHLCITRGFCCW-LJQANCHMSA-N 323.396 3.391 30 40 DGEB C[C@H](NC(=O)NC[C@@]1(C)CCCS1)c1cccc(C#N)c1 84651812 TWAMKHSYBZGGOF-BLLLJJGKSA-N 303.431 3.204 30 40 DGEB CCO[C@H](C)c1nc(C(=O)OCc2cccc(C#N)c2)cs1 96417871 WHLWFPSWBLUXJN-LLVKDONJSA-N 316.382 3.469 30 40 DGEB COc1ccc(NCc2ccc(C#N)cc2F)c(OC)c1OC 96427586 YRITWPJDALDCPT-UHFFFAOYSA-N 316.332 3.335 30 40 DGEB Cc1ccccc1-n1nc(C#N)c(N(C)Cc2ccccc2)n1 256047608 NJHAXYGWEZSABG-UHFFFAOYSA-N 303.369 3.084 30 40 DGEB CN(CCC#N)c1ccc(/C=C/n2nc3ccccc3n2)cc1 255189420 PTXJZNVPCCUQDJ-SDNWHVSQSA-N 303.369 3.409 30 40 DGEB CCOC(=O)c1cc2c(ccn2C)n1Cc1ccccc1C#N 5000646 PITXULZYKKUXNS-UHFFFAOYSA-N 307.353 3.076 30 40 DGEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1C 13747220 SGARCLFSWQNNJZ-UHFFFAOYSA-N 310.353 3.283 30 40 DGEB C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1OC 15249865 AGYNHTJYLFDOJD-GOSISDBHSA-N 324.380 3.456 30 40 DGEB O/N=C1/CCCCCC[C@@H]1Sc1nnnn1-c1ccccc1 100965028 LDOMFXDYZIHYCJ-ZSRMJVKVSA-N 317.418 3.307 30 40 DGEB Cc1ccc(CN(CC(=O)N[C@](C)(C#N)C2CC2)C(C)C)s1 58147681 JLLIDUKNOBGNGS-QGZVFWFLSA-N 319.474 3.075 30 40 DGEB C/N=c1\scc(-c2ccc(O)cc2O)n1N=C1CCCCC1 12794439 CPLMAQGUBJCLBP-MSUUIHNZSA-N 317.414 3.327 30 40 DGEB C#CCN1C(=O)S/C(=C\c2cc(Cl)ccc2OC)C1=O 13880795 NATIHYNRUBIDGB-WQLSENKSSA-N 307.758 3.018 30 40 DGEB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#N)c(C)c1 95976420 UFOJKBSVAOXYHN-UHFFFAOYSA-N 304.346 3.115 30 40 DGEB C[C@@H](Nc1ccc(Oc2cccc(C#N)c2)cc1)C(=O)NC1CC1 89448718 XJJXWMIKQXNVEC-CYBMUJFWSA-N 321.380 3.430 30 40 DGEB CC(C)(C)OC(=O)Nc1cccc(Cn2cnc(C#N)c2C#N)c1 97379886 DDSOANTWGKBWFK-UHFFFAOYSA-N 323.356 3.022 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)c1nc[nH]n1 97965958 CLPZBEOSRITFDN-UHFFFAOYSA-N 301.456 3.499 30 40 DGEB Cn1c(N2CCC(C#N)(c3ccccc3)CC2)nc2cccnc21 1888928804 WCSWPXGXNKTUQP-UHFFFAOYSA-N 317.396 3.030 30 40 DGEB CN(C)c1ccc(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)cc1 27542929 HHPWJTWLGOCSAR-FMIVXFBMSA-N 318.376 3.490 30 40 DGEB C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O 4024015 RPCXNBAEOGUYLZ-UWLOPDNNSA-N 304.430 3.090 30 40 DGEB biogenic CC(C)(C)[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1 53617991 WFKUUUXQBFTMNH-HKUYNNGSSA-N 313.445 3.172 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N[C@H](C)c1ccccc1Cl 105637360 PNOBYZCQKNZJRV-IGCXYCKISA-N 321.852 3.434 30 40 DGEB CCN(CC)c1ccc(/C=N\c2ccccc2C(N)=O)c(O)c1 100692811 NPTWCGCXFZMBMY-NDENLUEZSA-N 311.385 3.088 30 40 DGEB O=C1/C(=N\Nc2ccc3c(c2)OCCO3)Sc2ccccc21 100436001 GFFZAJZYPVWBPU-FBMGVBCBSA-N 312.350 3.172 30 40 DGEB N#Cc1cccc(COc2cccc(NC(=O)NC3CC3)c2)c1 48319684 ZXPFGCPOWWSCBE-UHFFFAOYSA-N 307.353 3.421 30 40 DGEB O=C(/C=C/c1ccc(N2C(=O)C=CC2=O)cc1)c1ccccc1 4695650 COCOJPFGMSTANK-DHZHZOJOSA-N 303.317 3.012 30 40 DGEB C#CC[C@H](OC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccn1 68595889 QCZBQFHDKGYHKU-INIZCTEOSA-N 310.309 3.220 30 40 DGEB CC[C@@H](C)Oc1cc(C(=O)N(CC#N)c2ccccc2)ccn1 95990969 FTHFXWLEOZPWIE-CQSZACIVSA-N 309.369 3.429 30 40 DGEB C#CC(CC)(CC)NC(=O)CCc1c(C)nc(SC)nc1C 8748517 ZDMJKPLLVGSSSL-UHFFFAOYSA-N 319.474 3.056 30 40 DGEB C[C@H](Cc1ccccc1C(F)(F)F)Nc1cc(C#N)ncn1 569887600 UUGCQWPAGLZOIY-SNVBAGLBSA-N 306.291 3.410 30 40 DGEB CCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C#N 225783860 OZVDOYOGBYBNJK-UHFFFAOYSA-N 307.564 3.266 30 40 DGEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1ccsc1)C2 96056884 FUPRJKLIKGQBKZ-IAGOWNOFSA-N 307.459 3.322 30 40 DGEB COc1ccccc1-c1nc(C#N)c(NCCCOC(C)C)o1 585152292 LHJLUYKMHFPFCW-UHFFFAOYSA-N 315.373 3.449 30 40 DGEB N#C[C@](Cc1ccccc1)(c1ccccc1)c1cc[n+]([O-])cc1 162187 ORHDREFCKKHOGM-HXUWFJFHSA-N 300.361 3.372 30 40 DGEB COc1ccc(CO/N=C/c2ccc(N(C)C)cc2)cc1F 23658921 VWSXXUAOGLIMIR-YBFXNURJSA-N 302.349 3.451 30 40 DGEB CCCOC1(NC(=O)c2ccc(C)cc2)C(C)=CC(=O)C=C1C 4263319 BLBIMSGCDYZSTQ-UHFFFAOYSA-N 313.397 3.323 30 40 DGEB CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/N 100119239 FEJZDNMMWNDUJJ-JFLDFIPSSA-N 319.408 3.184 30 40 DGEB CCCC[C@@H](CC)CN1CC(=O)C(c2nc(C)cs2)=C1N 13685470 WDGQWOLIFWOUKI-GFCCVEGCSA-N 307.463 3.180 30 40 DGEB Cc1ccccc1CN(C)[C@@H](C)C(=O)Nc1sccc1C#N 9496133 FEQOXPIEBGTSOX-ZDUSSCGKSA-N 313.426 3.387 30 40 DGEB Cc1ccc(Br)cc1C(=O)NC1(C#N)CCCC1 87742570 OGEBVFQIFMMCPI-UHFFFAOYSA-N 307.191 3.324 30 40 DGEB Cc1cc(/N=C/c2cn(CC(N)=O)c3ccccc23)ccc1F 409385394 KOWYEXMXDPBBBE-ZVBGSRNCSA-N 309.344 3.325 30 40 DGEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccc(F)cc2)O1 96056389 XVNCDTMQCTXAGO-KZNAEPCWSA-N 305.393 3.150 30 40 DGEB O=C(/C=C/c1cccc(N2C(=O)C=CC2=O)c1)c1ccccc1 5003357 BCYUNXCOPPYXEI-MDZDMXLPSA-N 303.317 3.012 30 40 DGEB C=CCOc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1OC 5001197 OQZULZJGIVIAOQ-SFHVURJKSA-N 311.337 3.081 30 40 DGEB O/N=C1\CCC=CCC[C@@H]1Sc1nnnn1-c1ccccc1 18088772 NVILFCLLLOCAMB-LSMLDIQRSA-N 315.402 3.083 30 40 DGEB CC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 2297736028 GHPRELMAPUHEJS-UHFFFAOYSA-N 305.183 3.093 30 40 DGEB COc1ccc([C@@H]2CCCN2c2ncccc2C#N)c(OC)c1 32743542 DBRXTOADBNWFRX-INIZCTEOSA-N 309.369 3.312 30 40 DGEB Cc1cnn(CCC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1 78949657 ILBDOQUSWDGCSH-UHFFFAOYSA-N 322.290 3.111 30 40 DGEB C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1O 18190329 YVTUDTFVQKVHBP-KEBDBYFISA-N 318.340 3.048 30 40 DGEB CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1/C=N/c1cc(C)ccn1 102926063 OCSVGRYYDCLAOV-MBTVCVBTSA-N 306.369 3.440 30 40 DGEB CCCCCCCCC(=O)c1c(OC)oc(/C=N\O)cc1=O 104190452 JMEQUZYFSTUQLR-BOPFTXTBSA-N 309.362 3.390 30 40 DGEB COCCn1c(SCc2ccc(C#N)cc2)nc(C)c1C 44911208 CDRNPDIUUBNNTI-UHFFFAOYSA-N 301.415 3.310 30 40 DGEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccco2)S1 408865324 AIBXBWMUZXRKAY-ZROIWOOFSA-N 314.366 3.488 30 40 DGEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)Nc1nonc1N2 72461829 YEJOEJPBGLKOFY-CYBMUJFWSA-N 316.748 3.309 30 40 DGEB C[C@H](O)C(C)(C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 95456397 VPDWZSIDAHQSOB-ZDUSSCGKSA-N 324.380 3.240 30 40 DGEB C=CCNC(=O)c1ccc2[nH]c3nc4ccccc4nc3c2c1 408975971 OBSUZVDCMYIRBZ-UHFFFAOYSA-N 302.337 3.180 30 40 DGEB CCOc1ccc(NC(=O)[C@@](C)(OCC)C2CC2)cc1C#N 225836240 ULDUCKKBHLYMPP-KRWDZBQOSA-N 302.374 3.101 30 40 DGEB CC(C)C/C(O)=N/S(=O)(=O)c1ccc(Br)cc1 46709019 YHMHTNHUCODKGY-UHFFFAOYSA-N 320.208 3.140 30 40 DGEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccc(F)cc1)C2 96050007 YDOYCCZCBFHIBM-IBGZPJMESA-N 316.420 3.359 30 40 DGEB Cc1noc(C)c1[C@H](C)CNc1ccc([N+](=O)[O-])cc1C#N 95433707 DGMYLFRGLLDKQE-SECBINFHSA-N 300.318 3.287 30 40 DGEB C[C@H](N[C@H](C)C(=O)Nc1sccc1C#N)c1ccccc1F 32797271 UYNYSGKTAYEWSR-WDEREUQCSA-N 317.389 3.437 30 40 DGEB C/C(=N/Nc1nn2cnnc2c2ccccc12)c1ccccc1 4936189 CWAQMFDZGBXBHP-UNOMPAQXSA-N 302.341 3.114 30 40 DGEB Cc1nc(C)c(C(=O)/C=C2/Nc3cc(Cl)ccc3OC2=O)o1 100820667 JAEJSDRAQVETJS-IZZDOVSWSA-N 318.716 3.043 30 40 DGEB CCOC(=O)[C@@H](C)Sc1nc2c(C)cccc2cc1C#N 410811 HCOVGZBCYRYVQO-LLVKDONJSA-N 300.383 3.459 30 40 DGEB N#Cc1ccc(NCc2cccc(OC[C@@H]3CCCO3)c2)nc1 52453428 NXAMXSOFVHEXLD-KRWDZBQOSA-N 309.369 3.123 30 40 DGEB COc1ccc(NC(=O)/C(O)=C\C(=O)c2ccc(C)cc2)cc1 102897473 KJKBOUFOQWACFL-GZTJUZNOSA-N 311.337 3.267 30 40 DGEB CC1(C)CC(=O)C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 17282356 ZBARSXGPFDZVBP-DHDCSXOGSA-N 320.305 3.050 30 40 DGEB CCNC(=S)N/N=C/c1ccc(-c2ccc(F)cc2F)o1 408604689 WCUNRFSXWYREOD-QGMBQPNBSA-N 309.341 3.043 30 40 DGEB Cc1oc(-c2ccccc2)nc1C(=O)NCC#Cc1ccccc1 14197133 AIQCTUFLFOOAFX-UHFFFAOYSA-N 316.360 3.432 30 40 DGEB CSc1ccc(C(=O)Oc2ccccc2C#N)cc1[N+](=O)[O-] 6931045 YQUNSOPMVXUZQS-UHFFFAOYSA-N 314.322 3.408 30 40 DGEB CC(C)(NCCCOc1ccc(C#N)cc1)c1nccs1 84370451 IAXVMKXJEJRMEV-UHFFFAOYSA-N 301.415 3.309 30 40 DGEB COc1cccc(CNC(=O)C(C)(C)C#N)c1OC1CCCC1 79094381 XTEWOWBEODLWMM-UHFFFAOYSA-N 316.401 3.183 30 40 DGEB Cc1noc(C)c1[C@@H](C)C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665291 YKPPAMHHTFXBGJ-SNVBAGLBSA-N 314.389 3.462 30 40 DGEB N#Cc1ccc(N(Cc2ccccc2)C[C@H](O)c2ccco2)nc1 95430801 KRBNQJRYAFHHBA-KRWDZBQOSA-N 319.364 3.286 30 40 DGEB C=C(C)C[C@@H](C)C(=O)N1CCc2c(Br)ccnc2C1 585122576 CABIJXRZDUJTOG-LLVKDONJSA-N 323.234 3.331 30 40 DGEB N#CCN(C(=O)c1cccc(Br)c1)C1CCCC1 57637903 CDGBKPIFSSHOPA-UHFFFAOYSA-N 307.191 3.357 30 40 DGEB COc1ccc(SCC(=O)Nc2sccc2C#N)cc1 7790233 ZGDQDSTWMMVLEH-UHFFFAOYSA-N 304.396 3.359 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)COc1cccc(C(F)(F)F)c1 10860257 YUSARHYZYDOTAL-AWEZNQCLSA-N 314.307 3.139 30 40 DGEB N#C[C@H](c1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)=N1 509386 BEEIZBGSHDWAAJ-QGZVFWFLSA-N 306.325 3.269 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc(F)c(NC(=O)C3CC3)c2)cc1 24832298 PTGCXUZBYUKJTF-UHFFFAOYSA-N 323.327 3.298 30 40 DGEB CCO/N=C(\CC)C1C(=O)CC(C[C@@H](C)SCC)CC1=O 104424037 SSDKQGXWDDPXAE-QUKZPMBZSA-N 313.463 3.485 30 40 DGEB N#CCc1ccc(N[C@H](C(=O)NC2CC2)c2ccccc2)cc1 12631867 NJGRAKDGCIOSIG-SFHVURJKSA-N 305.381 3.184 30 40 DGEB O=C(CON=C1c2ccccc2-c2ccccc21)NC1CCCC1 14354309 DOPNCOKVPUTPCO-UHFFFAOYSA-N 320.392 3.495 30 40 DGEB COc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2OC)cc1 5629801 HDPKOSXCGRWUPN-LBPRGKRZSA-N 311.337 3.226 30 40 DGEB COc1ccc(N/C(=C/C(=O)c2ccc(C)cc2)C(=O)O)cc1 32933585 LUMALXCSHXOCJM-LFIBNONCSA-N 311.337 3.267 30 40 DGEB biogenic CNC(=O)c1ccc(/C=C/C(=O)c2c(F)cccc2OC)cc1 96427032 YOGIVTDAFPJUOC-DHZHZOJOSA-N 313.328 3.090 30 40 DGEB N#Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1 2653103 MXFYSIZAHYPODD-UHFFFAOYSA-N 309.350 3.185 30 40 DGEB Cc1cccc(-n2nnnc2SCc2ccc(C#N)cc2)c1 2726484 NKNHRSOYZVSCQZ-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB CCCn1ccnc1SCC(=O)[C@H](C#N)c1nc(C)cs1 23138700 FLAAYVCGIABLPX-NSHDSACASA-N 320.443 3.027 30 40 DGEB COc1ccccc1[C@@H]1CC(=O)C2=CN[C@H]3CCCC[C@H]3N=C2C1 59349338 VNHDAOAMUWRFGL-RRQGHBQHSA-N 324.424 3.381 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccn(Cc3ccccc3F)n2)cc1 27915948 HFCAESOMYSXIGQ-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB CCNC(=S)N/N=C/c1ccc(-c2ccccc2Cl)o1 4546840 PCYOWLAHIHLRQJ-RQZCQDPDSA-N 307.806 3.418 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2F)NC(=O)N1 5870062 SMNFEJJKHUHPMX-INIZCTEOSA-N 310.328 3.337 30 40 DGEB CCOc1ccc(/C=C/C(=O)c2ccccc(NC)c2=O)cc1 7089653 CMGHPKNPDMVZQT-JLHYYAGUSA-N 309.365 3.383 30 40 DGEB Cc1ccc(C(=O)O)cc1/N=C/c1ccc(N2CCOCC2)cc1 409089557 OAIOCTOWRXVJAY-DEDYPNTBSA-N 324.380 3.280 30 40 DGEB CCOc1cc([C@@H](OC[C@@H]2CO2)C(F)(F)F)ccc1OC 95095990 INPQCAZGXJXNSW-GXFFZTMASA-N 306.280 3.113 30 40 DGEB CC(=O)Nc1cccc2c1C=CN(C(=O)c1ccccc1)[C@H]2C#N 255188680 KTUHZWOVEWCBSN-SFHVURJKSA-N 317.348 3.336 30 40 DGEB CC(=O)n1nc(/N=C(/C)O)nc1SCc1ccc(Cl)cc1 5383190 YFEIXOOBWSTKRG-UHFFFAOYSA-N 324.793 3.492 30 40 DGEB COc1ccc(CNCc2cccc(C#N)c2)cc1OC(F)F 30633228 NAXUOXQTPDNHAQ-UHFFFAOYSA-N 318.323 3.458 30 40 DGEB Cc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)c(C)c1 2629798 HNABIQIQPNLFNO-WOJGMQOQSA-N 316.426 3.233 30 40 DGEB COC1=C(Nc2ccc(OC)cc2)C(=O)c2ccccc2C1=O 533288 NOHHIFIARCVQIO-UHFFFAOYSA-N 309.321 3.044 30 40 DGEB C=CCOc1cccc(NC(=O)COc2ccccc2OC)c1 12137942 WGQAZXPSRZBMBR-UHFFFAOYSA-N 313.353 3.278 30 40 DGEB N#Cc1nc(Cl)c(-c2ccccc2)n(-c2ccccc2)c1=O 1406026 ZXONGCYANWEANG-UHFFFAOYSA-N 307.740 3.425 30 40 DGEB Cc1nc(SCC(=O)N2CCC(C)CC2)c(C#N)c(C)c1C 1430842 DHQLDPNKSPDYKW-UHFFFAOYSA-N 317.458 3.229 30 40 DGEB Cn1/c(=N\N=C(\CCC#N)c2ccco2)sc2ccccc21 38333231 RROODWDQUOJADG-DKPPNDFSSA-N 310.382 3.442 30 40 DGEB CCOc1ccccc1/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2 7442756 WCORIWDXKJFLSO-VQHVLOKHSA-N 323.348 3.312 30 40 DGEB C[C@H](NC(=O)c1ccccc1Oc1ccccc1C#N)[C@@H](C)CO 97047397 IJBQLUDYUBJOEG-KBPBESRZSA-N 324.380 3.097 30 40 DGEB C[C@]1(C(=O)Nc2cccc(C#N)c2)CC(c2cccc(F)c2)=NO1 96193028 RKHHRWSXVLRQAO-GOSISDBHSA-N 323.327 3.219 30 40 DGEB CS(=O)(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2540299 ZPWKYNJFFAWNSM-UHFFFAOYSA-N 322.226 3.200 30 40 DGEB CC(C)(C#N)c1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2CO)cc1 78993281 RGWPFMDRGRCRCH-CZUORRHYSA-N 315.417 3.160 30 40 DGEB C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2C)cc1OC 8706781 ZJRJRWWCQAVWEH-GOSISDBHSA-N 324.380 3.138 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(F)cc1Cl 6083645 BOUCARIRIVVKEC-BONVTDFDSA-N 312.772 3.301 30 40 DGEB COc1cc(/C=N/Nc2cccc(C)c2)cc(OC)c1OC 4933077 AGPVJTNCXWUMOW-WOJGMQOQSA-N 300.358 3.467 30 40 DGEB COc1ccc(NCC(=O)NC2(C#N)CCCCC2)cc1Cl 15294151 QOFGFONTNWITQF-UHFFFAOYSA-N 321.808 3.103 30 40 DGEB Cc1cc(C)c2cc(C#N)c(NCCCn3ccnc3)nc2c1 35316196 DUAKLWLEVRBXHN-UHFFFAOYSA-N 305.385 3.422 30 40 DGEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 225859520 HRDVJJIVYHHIGN-UHFFFAOYSA-N 316.449 3.077 30 40 DGEB Cc1ccccc1OCc1nc(SC(C)C)nc(N)c1C#N 223682263 GFZKGMHCZRWLRE-UHFFFAOYSA-N 314.414 3.318 30 40 DGEB O=C(CCCCCCN(c1cccnc1)c1ccccn1)NO 141472344 AOBJFQAKCMEONB-UHFFFAOYSA-N 314.389 3.071 30 40 DGEB C=CCN1C(=O)S/C(=C/c2ccc(OC)c(C)c2OC)C1=O 1149806 FGORJPPWPWYPEA-UKTHLTGXSA-N 319.382 3.235 30 40 DGEB N#CCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 15057249 GIPGFTJZJNUXLW-FLIBITNWSA-N 308.815 3.455 30 40 DGEB N#CCCCOc1cccnc1NC(=O)/C=C/c1ccccc1 69895892 MEWLOLXWTJPQEG-ZHACJKMWSA-N 307.353 3.416 30 40 DGEB CCOc1cc(C(=O)N(C)C)ccc1NCc1ccccc1C#N 79020284 UVBFTGWGZYLSFR-UHFFFAOYSA-N 323.396 3.271 30 40 DGEB C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1OC 8776309 SQVHHJJTINVCNT-KRWDZBQOSA-N 310.353 3.114 30 40 DGEB C[C@@H]1CCC/C(=C\Nc2ccc(N3CCOCC3)cc2)C1=O 105217773 HRVGQODAOMUALL-SXWSKBOKSA-N 300.402 3.208 30 40 DGEB CC(C)c1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1 3304356 OEILGVSSGXWCEE-UHFFFAOYSA-N 322.364 3.477 30 40 DGEB COCCCn1cnnc1SCC#Cc1ccc(Cl)cc1 83902677 YORADMUHEDCQEX-UHFFFAOYSA-N 321.833 3.112 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1C[C@H]2CCC[C@@H]2C1 84008256 XRBWGLATPITOMH-ZIAGYGMSSA-N 309.369 3.123 30 40 DGEB N#CCC(=O)Nc1ccc(Sc2nncs2)c(Cl)c1 97377882 DTCAQOMMNZATPC-UHFFFAOYSA-N 310.791 3.195 30 40 DGEB N#Cc1c[nH]c(C(=O)N[C@H](CC2CCCCC2)c2ncccn2)c1 95406928 OFRPZTFIEWUYEC-OAHLLOKOSA-N 323.400 3.118 30 40 DGEB N#Cc1cc(F)c(NC[C@@H]2CC(=O)Nc3ccccc32)c(F)c1 75094616 BAQJUCCPFZWXSG-NSHDSACASA-N 313.307 3.374 30 40 DGEB O=[N+]([O-])c1ccc(/N=C(\O)c2cc(N3CCCC3)ccn2)cc1 31671534 XHFPAVZMVHDSBS-UHFFFAOYSA-N 312.329 3.226 30 40 DGEB CCc1ccc([C@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218648094 XTUASSYGRGTCIO-BZSNNMDCSA-N 314.406 3.004 30 40 DGEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 216890748 TXLYACKNLRIWOH-ZRDIBKRKSA-N 322.360 3.464 30 40 DGEB O=[N+]([O-])c1cccc2ccc(N/N=C/c3ccccc3O)nc12 16999978 CRPZTTWVPREEJX-LICLKQGHSA-N 308.297 3.295 30 40 DGEB COc1ccc(/C=N\n2c(S)nnc2-c2ccc(C)cc2)cc1 4456272 VWVIYTHIOOHCDV-WQRHYEAKSA-N 324.409 3.433 30 40 DGEB O=C(/C=C/c1cccc2cccnc12)NCC#Cc1ccccc1 43789075 OAYGBYGMESNXTK-BUHFOSPRSA-N 312.372 3.416 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1C 12772409 XROYPRHSQJKMJY-XVNBXDOJSA-N 308.337 3.069 30 40 DGEB C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C1 7811971 LUSYUOQSMYBSMD-VXGBXAGGSA-N 317.458 3.025 30 40 DGEB CCn1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 408751321 YZXGZJYLSMRJPZ-NVMNQCDNSA-N 309.329 3.410 30 40 DGEB CN1CC[C@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@H]2C1 4273419 FSJFZMHXOCVSDB-AEFFLSMTSA-N 324.468 3.466 30 40 DGEB biogenic CC1CCN(c2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)CC1 35672250 MNSGDMASMKKPFV-UHFFFAOYSA-N 312.329 3.358 30 40 DGEB O/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 16981519 ITGUSLGHWMHJRN-BNCCVWRVSA-N 307.215 3.172 30 40 DGEB CC[C@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)c1ccccc1 2629497 CVEIKYVEPCJIAA-KRWDZBQOSA-N 322.364 3.234 30 40 DGEB N#Cc1ccccc1COC(=O)c1cc([N+](=O)[O-])ccc1Cl 7004971 OMGPPGPMBUJLLK-UHFFFAOYSA-N 316.700 3.477 30 40 DGEB C#CCN1CCC(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)CC1 48265028 GXUJICPVZGILMY-MRXNPFEDSA-N 312.457 3.332 30 40 DGEB Cc1ccc(/C=N/n2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1 4828251 LDGBDOKIATXXBG-UFFVCSGVSA-N 316.364 3.377 30 40 DGEB Cc1ccc(CNc2ncccc2C#N)c(O[C@@H]2CCOC2)c1 96466722 OQAFGBWQJGLFOD-MRXNPFEDSA-N 309.369 3.042 30 40 DGEB C[C@@H]1CCCC[C@@H]1NCC(=O)Nc1cc(Cl)ccc1C#N 95950745 KJCJMOQHMXRZRC-RISCZKNCSA-N 305.809 3.318 30 40 DGEB N#CCC[C@@H](C#N)CN1CCC[C@@H](c2nc3ccccc3[nH]2)C1 95431935 FZIBGVJAPDFWHU-LSDHHAIUSA-N 307.401 3.186 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(OC(C)C)c(OC)c1 56409063 VZLVCLMDCZGYIE-ZDUSSCGKSA-N 304.390 3.104 30 40 DGEB O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccccc1Cl 41651 PYCYLQDXUHQSEH-CAOOACKPSA-N 303.701 3.260 30 40 DGEB N#CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 20559539 AVZAZUKSWDKVDI-UHFFFAOYSA-N 300.745 3.424 30 40 DGEB CCCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 20826934 GBLQTUPKPFDZPX-UHFFFAOYSA-N 317.458 3.171 30 40 DGEB C=CCN1C(=O)/C(=N\c2cccc([N+](=O)[O-])c2)c2ccccc21 100481433 KUFYABPIMVVESQ-VLGSPTGOSA-N 307.309 3.248 30 40 DGEB N#CCCN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1 1787742 DHKQWZZKBKBDBY-UHFFFAOYSA-N 318.332 3.353 30 40 DGEB N#Cc1cccc(Oc2ccc(NC(=O)N3CCCC3)cn2)c1 44952583 BHVAMKWWVPPURG-UHFFFAOYSA-N 308.341 3.373 30 40 DGEB C#CCN(CC(=O)N[C@@H]1CCCC[C@H]1C)[C@@H]1CCc2ccccc21 36394469 QSDIHVSSEMHBBK-NSISKUIASA-N 324.468 3.304 30 40 DGEB Cc1ccc(C[C@H](C#N)Sc2nnnn2C2CCCC2)cc1 12938184 LOGVWFRIKSEABB-OAHLLOKOSA-N 313.430 3.324 30 40 DGEB CC(C)Cn1c(SCCCC#N)nc2ccccc2c1=O 5016418 OIEMLBFPBFEHQP-UHFFFAOYSA-N 301.415 3.448 30 40 DGEB C[C@H]1c2ccsc2CCN1C(=O)COc1ccc(C#N)cc1 14198580 UUDVGRWUGLSDED-LBPRGKRZSA-N 312.394 3.144 30 40 DGEB CN(Cc1ccccc1)C(=O)COc1ccc(C#N)cc1Cl 7855878 JTEHZMLIVUXOII-UHFFFAOYSA-N 314.772 3.249 30 40 DGEB Clc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1Cl 35682005 KOODLLNSNYEROF-RMOCHZDMSA-N 307.144 3.106 30 40 DGEB C[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)[C@@H](O)c1ccc(F)cc1 195575322 OHZQRKYUYZAWRA-QLJPJBMISA-N 315.304 3.140 30 40 DGEB C[C@@H](/C(O)=N/c1ncn[nH]1)c1ccc(C[C@H]2CCCC2=O)cc1 95475009 YGLCOMCGODRKJI-BXUZGUMPSA-N 312.373 3.108 30 40 DGEB CC(C)[C@@H](Cc1ccccc1)/C(O)=N/S(=O)(=O)CC1CC1 96418164 DGOSTASZTLERFL-OAHLLOKOSA-N 309.431 3.198 30 40 DGEB CCOC(=O)/C=C(\C)SC1=CC(=O)c2ccccc2C1=O 17064480 IZGDZQDQPKJZKG-CSKARUKUSA-N 302.351 3.150 30 40 DGEB CC[C@H]1COCCN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 76069559 FLZWEOKWRDFDSR-HNNXBMFYSA-N 301.390 3.130 30 40 DGEB C=CCc1ccccc1OC[C@@H](O)CN1[C@H](C)CCC[C@H]1C 3865296 WKGNRPVVXGGWCM-NUJGCVRESA-N 303.446 3.418 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NCc1nc(C(C)C)no1 58435000 WTBXLHKEVUKZHL-UHFFFAOYSA-N 300.362 3.464 30 40 DGEB N#Cc1ccc(CNC2CCN(Cc3ccccc3F)CC2)cc1 48750911 DMYGRSLXEGMLET-UHFFFAOYSA-N 323.415 3.452 30 40 DGEB Cc1ncc(CO)c(/C=N/c2cccc(C(F)(F)F)c2)c1O 5110542 AMGNJGYWCMPBSO-IFRROFPPSA-N 310.275 3.357 30 40 DGEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccsc2)cc1 6337461 IGCNXGHRAKPTMC-FPYGCLRLSA-N 315.394 3.111 30 40 DGEB Fc1c(F)c(F)c(/C=N/Nc2ccc(Cl)nn2)c(F)c1F 4419349 ADGIBFJMOGNJNG-JFQJCAQQSA-N 322.624 3.272 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCc1ccccc1 14134660 HBFHIOUDDJRZLX-UHFFFAOYSA-N 319.364 3.223 30 40 DGEB COc1ccccc1-n1cnnc1SCc1ccccc1C#N 6831894 HGIOTFDIJSNJNU-UHFFFAOYSA-N 322.393 3.440 30 40 DGEB COc1cc(OC)c(OC)cc1C=C1C(=O)c2ccccc2C1=O 5915431 UYDXODJBXLRUIZ-UHFFFAOYSA-N 324.332 3.175 30 40 DGEB N#Cc1ccc(OC2CCC(N[C@H]3CCCSC3)CC2)nc1 97370874 BTJPPBLTJCEAMV-PCKAHOCUSA-N 317.458 3.128 30 40 DGEB N#Cc1c(Cc2ccccc2F)nn(Cc2ccccc2)c1N 225838667 YSDHEPXSBCRPIQ-UHFFFAOYSA-N 306.344 3.115 30 40 DGEB Cc1ccccc1C1=N/C(=C\c2cccc(OCC#N)c2)C(=O)O1 96130182 INHPVYCDQCGRBJ-ATVHPVEESA-N 318.332 3.242 30 40 DGEB COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Br 49151372 LJLOHVLOYKETCZ-HWKANZROSA-N 321.174 3.087 30 40 DGEB CC1=C/C(=N/C2=C(Cl)C(=O)c3ccccc3C2=O)C=CC1=O 100252721 AGDGVKGRJHDRCG-VXLYETTFSA-N 311.724 3.042 30 40 DGEB COc1ccccc1SCC(=O)N(C)C1(C#N)CCCCC1 58246772 WIULIXLQUNNTDF-UHFFFAOYSA-N 318.442 3.472 30 40 DGEB C=CCCO[C@H](C)C(=O)N1CCC[C@H]1c1ccc(OC)cc1 58245786 YIGTYWKJQGOIOC-PBHICJAKSA-N 303.402 3.340 30 40 DGEB C=CCNc1nnc(SCC(=O)Nc2ccc(F)cc2)s1 5785384 PRBNWMHUUSOOKJ-UHFFFAOYSA-N 324.406 3.006 30 40 DGEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)[C@H](C#N)c1ccccn1 71820773 KRNXODPZXNGMMO-BEFAXECRSA-N 319.364 3.233 30 40 DGEB Cc1noc(COc2ccc(Oc3ncccc3C#N)cc2)n1 75094332 ZHSIUCYJILFUAX-UHFFFAOYSA-N 308.297 3.016 30 40 DGEB C#CCOc1ccc(CNc2ccc(F)c(NC(C)=O)c2)cc1 89785109 MPPJRTNHMZHAPH-UHFFFAOYSA-N 312.344 3.408 30 40 DGEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccco1 1101198 KASYXOYJAFJVGI-PTDOCPKTSA-N 301.298 3.020 30 40 DGEB CC1(C)OB(c2ccc(C(F)(F)F)c3[nH]ccc23)OC1(C)C 218969887 YEAXKNTZVKQQFF-UHFFFAOYSA-N 311.112 3.486 30 40 DGEB CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1 100072096 CLQYYXUSAQGRMT-YBFXNURJSA-N 307.309 3.413 30 40 DGEB aggregator COc1ccc(OC)c([C@@H]2CCCN2c2ccc(C#N)cn2)c1 40480172 WYYXXMPWNCNOSG-INIZCTEOSA-N 309.369 3.312 30 40 DGEB O=C(O)c1ccc(N/N=C/c2ccccc2OC(F)F)cc1 7890580 TYOHXHAXMXMJCJ-GIJQJNRQSA-N 306.268 3.432 30 40 DGEB C=CC[C@@H]1S/C(=N\N=C/c2ccc(C(C)(C)C)cc2)NC1=O 5010280 AJEFXFVPHQADEM-DZBQEORWSA-N 315.442 3.482 30 40 DGEB CC[C@@H](C)COc1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 6791089 COQCZDNAMYQPIG-UCXYNXEWSA-N 319.430 3.055 30 40 DGEB CCN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O 409094796 GDULZEMROMJEAH-NTEUORMPSA-N 311.366 3.221 30 40 DGEB O=C(O)C(C(=O)/C=C/c1cccc(F)c1)=C1SCCS1 62716080 BLYUVFDYEOGIJT-SNAWJCMRSA-N 310.371 3.184 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(C(F)(F)F)cc1 9157613 DHZVGKFVGVDZJA-AWEZNQCLSA-N 313.323 3.172 30 40 DGEB Cc1ccccc1Cn1nc(Cc2ccc(F)cc2)c(C#N)c1N 225844314 NNCXSDBHLKCERU-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB C=CCn1c(C)cc(C(=O)Cn2c(CO)nc3ccccc32)c1C 60386219 XNZBLPLGFCSOPY-UHFFFAOYSA-N 323.396 3.016 30 40 DGEB Cc1nc2c(c(N3CCC(C#N)(c4ccccc4)CC3)n1)CCC2 1888906582 YBWVHMXSDBHEMX-UHFFFAOYSA-N 318.424 3.336 30 40 DGEB CC(C)(C(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2 60213127 MWLAOGJGWIHKRE-UHFFFAOYSA-N 322.364 3.246 30 40 DGEB CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C#N 2748377 LQBNODLGZKGBHW-RYUDHWBXSA-N 318.398 3.096 30 40 DGEB O=[N+]([O-])[C@@H]1/C(=N/Oc2cccc(Cl)c2)Nc2ccccc21 57637869 SMTVSXGOVQJJTH-ZDUSSCGKSA-N 303.705 3.476 30 40 DGEB CN(CCOc1cccc(Cl)c1)C(=O)c1ccc(C#N)cc1 14188994 YXLKHGIWBUQPPI-UHFFFAOYSA-N 314.772 3.363 30 40 DGEB COc1c(Br)cc(Br)cc1/C=N/O 6735436 MVSJGXIBRQAPML-NYYWCZLTSA-N 308.957 3.028 30 40 DGEB C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)Cc1ccc(C#N)o1 93318817 BBKRPTYKAMVLCT-UZLBHIALSA-N 323.440 3.494 30 40 DGEB Cc1nc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)ccc1C#N 81795070 JMNQFQXLAIDDHZ-KRWDZBQOSA-N 320.396 3.359 30 40 DGEB COc1ccc2c(c1)O[C@@H](C)C/C2=N\OC(=O)c1ccco1 33570434 KASYXOYJAFJVGI-DLPJZNJTSA-N 301.298 3.020 30 40 DGEB CCC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 17053980 YGGRVJIJEMGVTG-ZCXUNETKSA-N 316.426 3.478 30 40 DGEB COC(=O)[C@H](c1ccccc1Cl)[N+]1=Cc2ccsc2CC1 65739341 MGLOAEFTRZPJLT-HNNXBMFYSA-N 320.821 3.303 30 40 DGEB in-vitro CN(Cc1ccc(C#N)cc1)C(=O)c1cc(Cl)ccc1O 32615292 JAPLVPNVLCPULM-UHFFFAOYSA-N 300.745 3.189 30 40 DGEB N#Cc1cccc(CNC(=O)Nc2cc(F)c(F)cc2F)c1 105047447 VWLDLOBYORYUTC-UHFFFAOYSA-N 305.259 3.297 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)n2ncnc2N1 13571392 HWMIRFZBFYQYGS-QGZVFWFLSA-N 316.364 3.450 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCSc3ccccc32)cc1 6578596 GTLMSXUBBORCFD-UHFFFAOYSA-N 310.378 3.076 30 40 DGEB CC(=O)c1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409385518 MTZQREXKGKMKSY-UFFVCSGVSA-N 319.364 3.080 30 40 DGEB C=CCSc1ccccc1C(=O)Nc1ccccc1C(N)=O 219809872 FVXPBTHQHCBRIT-UHFFFAOYSA-N 312.394 3.316 30 40 DGEB C#Cc1cccc(N(C)C(=O)c2ccccc2NC(=O)OC)c1 79047088 GDSKRXCMDXAAJN-UHFFFAOYSA-N 308.337 3.123 30 40 DGEB CC/N=C(/NCCCCSC)N[C@@H]1CCOc2ccccc21 96461897 KSTVONMCVLTJAP-OAHLLOKOSA-N 321.490 3.209 30 40 DGEB CCCN(CCC)c1nn(-c2cccc(Cl)c2)nc1C#N 256048825 WJBJVKUBRQSGHY-UHFFFAOYSA-N 303.797 3.419 30 40 DGEB CCN(CC)c1nn(-c2cccc(C(F)(F)F)c2)nc1C#N 256046071 CNOAGTSRWUFTFX-UHFFFAOYSA-N 309.295 3.004 30 40 DGEB CC(=O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@]12O 257345899 MTOXZVWSLUDZLD-BGSOWLKRSA-N 316.441 3.448 30 40 DGEB Cc1cc(/C=N\O)cc(C)c1OS(=O)(=O)c1ccc(F)cc1 256051418 JCDCOVFMRGMTGR-MFOYZWKCSA-N 323.345 3.018 30 40 DGEB Cc1cnc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cn1 12921237 VHUKBFUYCRARKV-UHFFFAOYSA-N 319.389 3.499 30 40 DGEB CCOc1ccccc1/C=N\N1CCN(Cc2ccccc2)CC1 13154661 CSOCDXBNNWJKLT-PGMHBOJBSA-N 323.440 3.237 30 40 DGEB N#Cc1cccc(NC(=O)COC(=O)CCC2CCCC2)c1 3291653 SRWZCAPOIYHFRZ-UHFFFAOYSA-N 300.358 3.010 30 40 DGEB COc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 5320619 BVEXTSXGHBUXAG-OQLLNIDSSA-N 301.258 3.262 30 40 DGEB NC(=O)c1ccccc1/N=C/c1cc(Br)ccc1O 297542 MFISNADRDTWMQG-CAOOACKPSA-N 319.158 3.004 30 40 DGEB C[C@@H](Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)C(=O)O 60212496 YXVWUYIRXPQPNN-KMHUVPDISA-N 308.333 3.361 30 40 DGEB COc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C)c(F)c2)cc1 103503141 UWNLUHRSTNKKOK-HNNXBMFYSA-N 311.312 3.348 30 40 DGEB N#Cc1cccnc1N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 12506979 BFZZSLICPSGCPU-CQSZACIVSA-N 303.369 3.214 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2cccc(C)c2)c(OC)c1 57524800 WNPKEZGJUSIVLQ-OAHLLOKOSA-N 324.380 3.333 30 40 DGEB CC(=O)c1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1C 5504876 HZNIAIQRNOPBLC-VGOFMYFVSA-N 304.331 3.008 30 40 DGEB COc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC 4834603 ISIQPUWXDPOSJH-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)[C@H](C#N)c1ccccn1 71820774 KRNXODPZXNGMMO-DNVCBOLYSA-N 319.364 3.233 30 40 DGEB COc1cccc(N2CCC(Nc3ncccc3C#N)CC2)c1 71841026 CMSFATXJUPPDBO-UHFFFAOYSA-N 308.385 3.043 30 40 DGEB C[C@@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cc2)C[C@@H](C)O1 95392656 WIMCPYJBHYZJTI-ZIAGYGMSSA-N 308.385 3.310 30 40 DGEB CCOC(=O)c1cc[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)cc1 36627577 URYQJUABHPOZCO-GFCCVEGCSA-N 318.780 3.248 30 40 DGEB CCCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225839710 MYZUQGUJABZPNM-QGZVFWFLSA-N 318.373 3.017 30 40 DGEB CCN(CC)c1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cn1 40153725 LRULEHFXLREYKZ-UHFFFAOYSA-N 311.345 3.451 30 40 DGEB C=CCOc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 225142736 XPOHZVBHGKARKU-UHFFFAOYSA-N 309.412 3.138 30 40 DGEB O=C(/N=C1/O[C@H](COc2ccccc2)CS1)c1ccccc1 3172838 FSGJZHYPLBLJJG-BQASMSSTSA-N 313.378 3.394 30 40 DGEB Oc1cccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)c1 15658654 IJCBWDDNYPPUFJ-UYRXBGFRSA-N 315.804 3.202 30 40 DGEB C=CCn1cnnc1SCC(=O)Nc1cc(Cl)ccc1C 4727102 WZTAJAKLIYADPT-UHFFFAOYSA-N 322.821 3.157 30 40 DGEB C[C@H](CNC(=O)Nc1ccc(C#N)cc1)N1CCc2ccccc21 31664638 ZULYJTHFKLOCHX-CQSZACIVSA-N 320.396 3.131 30 40 DGEB COc1ccccc1[C@H](C)N[C@H](C)C(=O)Nc1ccccc1C#N 57679406 VLNSERAETLKFLW-UONOGXRCSA-N 323.396 3.245 30 40 DGEB COc1cc(C#N)ccc1OCC(=O)c1c[nH]c2ccccc12 3374629 MZBQPRLLAKACRW-UHFFFAOYSA-N 306.321 3.310 30 40 DGEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)[C@H]1CC=CCC1 58304544 FGUBFNCKQTXZGX-ZFWWWQNUSA-N 306.369 3.015 30 40 DGEB C[C@H](C#N)NC(=O)c1ccc(Br)cc1C(F)(F)F 95988958 MTRBRBWRRPUGAA-ZCFIWIBFSA-N 321.096 3.110 30 40 DGEB CC(C)(CCC#N)CN[C@@H]1CCN(c2ncccc2Cl)C1 89761647 CXSKWWRBPDBALQ-CYBMUJFWSA-N 306.841 3.233 30 40 DGEB C#CCOC(=O)c1ccc(OCc2cccc(F)c2)c(OC)c1 216809560 RDSYQPWQWLBLND-UHFFFAOYSA-N 314.312 3.203 30 40 DGEB C=CCCC[C@@H](C)NC(=O)N1CCO[C@@H](c2nc(C)cs2)C1 194348963 FNKHORWQFODZPA-TZMCWYRMSA-N 323.462 3.279 30 40 DGEB N#Cc1ccc(C(=O)NCCc2ccc(OC(F)F)cc2)cc1 5296076 BHCDQHCCGVLWRY-UHFFFAOYSA-N 316.307 3.132 30 40 DGEB C=CCn1c(C)cs/c1=N\c1ccc(C(=O)OCC)cc1 12563019 IQIXMAVKRCRVRE-MSUUIHNZSA-N 302.399 3.453 30 40 DGEB COc1cc2c(c(OC)c1OC)C(=O)/C(=C\c1ccccc1)O2 17148431 OLZDHUMSPPMVTH-UKTHLTGXSA-N 312.321 3.329 30 40 DGEB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C#N)c1 1537958144 UMPBCTDPXWRXSY-ZDUSSCGKSA-N 301.390 3.004 30 40 DGEB Cc1ccc2[nH]c3c(=O)n(Cc4ccc(C#N)cc4)cnc3c2c1 501119 VKMARQXEXFGPIA-UHFFFAOYSA-N 314.348 3.106 30 40 DGEB O/N=C1/c2ccccc2-c2cccc(I)c21 104085973 REBKSGBVQONPLB-SQFISAMPSA-N 321.117 3.498 30 40 DGEB COC(=O)CN(Cc1ccccc1CC#N)c1ccc(C)cc1 1515393 NXBMXUQKCQLDIW-UHFFFAOYSA-N 308.381 3.241 30 40 DGEB Cc1nccn1-c1cc(CNc2cccc(F)c2C#N)ccn1 48365180 IOJOMRRYROMDEY-UHFFFAOYSA-N 307.332 3.199 30 40 DGEB CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1 14738144 IQXSWNRXHPJRRJ-CYBMUJFWSA-N 308.337 3.167 30 40 DGEB N#Cc1ccc(N[C@H]2CCCc3cn(C4CCCC4)nc32)nn1 96002496 DIWSKMOLIQRLEV-HNNXBMFYSA-N 308.389 3.149 30 40 DGEB CCNC(=O)COc1ccccc1Oc1ccc(C#N)cc1F 84791004 LUJYESIAHIRCAD-UHFFFAOYSA-N 314.316 3.005 30 40 DGEB CCCCn1ncc(C(=O)Nc2ccc(F)c(C#N)c2)c1C 95430392 FZVPYAPXSNLMLB-UHFFFAOYSA-N 300.337 3.255 30 40 DGEB C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc(Br)cc1 95955064 KIVAOWMRWUFDPY-BWNDKRECSA-N 307.191 3.080 30 40 DGEB Cn1cccc1[C@H]1CCCN1C(=S)Nc1ccccc1C#N 89756739 DFCKRVVDLODCPI-MRXNPFEDSA-N 310.426 3.431 30 40 DGEB CN(C)c1ccc(/C=N\N=C(\S)NCc2ccccc2)cc1 33297412 INQPNHFKCIHJTC-UYRXBGFRSA-N 312.442 3.162 30 40 DGEB Cc1cc(C(F)(F)F)nc(N/N=C/c2ccc(F)s2)n1 225390629 WTMRUBWIUZGPFQ-FZSIALSZSA-N 304.272 3.450 30 40 DGEB N#Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1 9550351 HEXNYULEPOLBLQ-UHFFFAOYSA-N 300.701 3.162 30 40 DGEB N#Cc1ccc(OCCOc2cccc(-c3nnco3)c2)cc1 29751813 SNRQABIPXOAKQY-UHFFFAOYSA-N 307.309 3.066 30 40 DGEB Cc1ccc(-c2nnc(NC(=O)c3ccc(C#N)cc3)o2)c(C)c1 4479445 JOOSIXFUCHEATI-UHFFFAOYSA-N 318.336 3.477 30 40 DGEB CCOc1ccccc1/C=N\Nc1nc(C)c(C(C)=O)s1 31854447 LGVCGGMHLQKVPM-SXGWCWSVSA-N 303.387 3.499 30 40 DGEB O/C(=N\c1nc(C(F)(F)F)c[nH]1)c1cc(-c2ccccc2)[nH]n1 79112660 TWGAWQJEIFIWSR-UHFFFAOYSA-N 321.262 3.455 30 40 DGEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@H](O)C=C[C@]4(C)[C@H]3CC[C@@]21C 4027677 ACNBXXRHGDEKMY-OGNRNXDYSA-N 312.453 3.450 30 40 DGEB COc1ccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)cc1 555495 FYMOOYQVYWWYRX-UHFFFAOYSA-N 319.364 3.469 30 40 DGEB CCCCOc1ccc(/C=N\N=C(/S)NCC)cc1OC 5009747 ANFQZIMWOKCFKY-BOPFTXTBSA-N 309.435 3.103 30 40 DGEB CCN(/N=C/c1ccc(OCC(=O)O)cc1)c1ccc(C)cc1 7014778 AWBWXGGLVVSUDC-XDHOZWIPSA-N 312.369 3.319 30 40 DGEB CC[C@H](CC#N)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 97096220 UMCFPIKJWXVDSR-SNVBAGLBSA-N 310.279 3.391 30 40 DGEB C=C(C)C[C@@H](C)C(=O)N[C@H](C)c1cc(Br)no1 585128001 PAQFMYOPALJXRK-RKDXNWHRSA-N 301.184 3.217 30 40 DGEB Cc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1F 642814849 ZRXDKPFQJIRQAH-UHFFFAOYSA-N 314.991 3.196 30 40 DGEB CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1ccc(Cl)cc1 5444585 SBSQPMYPFOYWPS-CQSZACIVSA-N 304.777 3.337 30 40 DGEB CCc1cccc(OCC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 40461116 HLSOINKXQDEGNJ-HNNXBMFYSA-N 319.364 3.381 30 40 DGEB N#CCOc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 32506187 YSCSTHSGURAAPR-UHFFFAOYSA-N 322.773 3.043 30 40 DGEB Cc1ccc(C(C)C)cc1OCC(=O)N[C@](C)(C#N)C1CC1 32911066 WDMCOFCGOAUVRZ-GOSISDBHSA-N 300.402 3.306 30 40 DGEB C#CCNC(=O)Nc1ccc(N(C)C2CCCCC2)c(F)c1 71798682 IXYZZKVEINGOID-UHFFFAOYSA-N 303.381 3.349 30 40 DGEB C#CCOc1ccc(CNc2cccc(C(=O)O)c2)cc1OC 408602942 BNVOVKVAIXKVOU-UHFFFAOYSA-N 311.337 3.018 30 40 DGEB COc1ccc(OC)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 4812457 RAKCKVWEBJWDQF-CXUHLZMHSA-N 302.286 3.068 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCc1ccc(F)cc1 408707900 SLVBFHFDWWFHBG-UHFFFAOYSA-N 322.424 3.309 30 40 DGEB Cc1csc([C@H](C#N)C(=O)c2ccccc2-c2nc(C)no2)n1 97055630 DEKOGEAHVGCPQK-CYBMUJFWSA-N 324.365 3.300 30 40 DGEB N#Cc1cc(NCCn2cnnc2C2CC2)ccc1C(F)(F)F 95944341 OWTKVEQMSZRGJO-UHFFFAOYSA-N 321.306 3.158 30 40 DGEB O/N=C(/C[C@H](c1ccccc1)N1CCOCC1)c1ccccc1 31771632 CLBRIJPWPBXYOT-LAFOYAEKSA-N 310.397 3.329 30 40 DGEB C#CCOC(=O)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1 73642046 DKQCFLNCNYIPHD-UHFFFAOYSA-N 322.276 3.193 30 40 DGEB CCC[C@H](C)/C(O)=N/S(=O)(=O)c1cccc2cccnc12 96442314 SOOXMKQIRUNDMA-NSHDSACASA-N 306.387 3.316 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1cccc(C(F)(F)F)c1 4363520 ZYIIVTOZBTVTST-QGMBQPNBSA-N 310.235 3.455 30 40 DGEB CNc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(C)cc1 239893 BLXOJORLYGDFBY-RGVLZGJSSA-N 306.369 3.104 30 40 DGEB CO[C@@](C)(C(=O)N[C@H](C)c1ccc(C#N)cc1)c1ccccc1 69698863 INXQIMWEDWAFRD-AUUYWEPGSA-N 308.381 3.297 30 40 DGEB C=CCN1C(=O)/C(=C2/C=Cc3ccccc3N2C)SC1=S 100509394 FIHOBSNQPQEVSA-BUHFOSPRSA-N 314.435 3.408 30 40 DGEB C=CCOc1ccc(C(=O)N[C@@H](C)c2nccs2)cc1OC 106060972 PTZKGFYFEGTZDZ-NSHDSACASA-N 318.398 3.208 30 40 DGEB CC(=O)Nc1cccc(/C(C)=N/Nc2nc3ccccc3[nH]2)c1 5070845 ZDIFXQDOWGFDCX-SRZZPIQSSA-N 307.357 3.357 30 40 DGEB Cc1nc(C2=C(N)N(C3CCCCCCC3)CC2=O)sc1C 13736058 VKJUTGLFYHDICA-UHFFFAOYSA-N 319.474 3.385 30 40 DGEB COCCN(Cc1ccccc1)/C(C)=C/C(=O)C(F)(F)F 6585641 AWHGPOMCVUUYJU-ZRDIBKRKSA-N 301.308 3.170 30 40 DGEB Cc1ccnc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)c1 5923354 KTYAAYXBMYZUKA-GFCCVEGCSA-N 322.393 3.093 30 40 DGEB O=C1N/C(=N\c2cccc(O)c2)S/C1=C\c1cccs1 16994086 WHFDBPPIYLHAHF-WQLSENKSSA-N 302.380 3.345 30 40 DGEB C[C@H](NC(=O)CN(CCC#N)[C@@H](C)C1CC1)c1ccc(F)cc1 69595361 RVKOFZSZVBQTHW-KBPBESRZSA-N 317.408 3.017 30 40 DGEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OC 408657600 NEWQIFUEALAMCE-XDHOZWIPSA-N 324.384 3.427 30 40 DGEB CC(=O)c1c(C)nc2c(cnn2-c2ccccc2)c1/N=C/N(C)C 1554503595 POPVLEDKSDWDSG-YBFXNURJSA-N 321.384 3.153 30 40 DGEB CC(C)Sc1nc(N)c(C#N)c(Cc2ccccc2F)n1 223674460 XIMAHYQMTVCDMU-UHFFFAOYSA-N 302.378 3.161 30 40 DGEB CCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225822662 SRWKXYSAQCLYDI-KRWDZBQOSA-N 318.373 3.017 30 40 DGEB CC(C)c1nc(Cc2ccc(NC(=O)C3(C#N)CC3)cc2)no1 225992379 RSKPZFLLSABUCB-UHFFFAOYSA-N 310.357 3.026 30 40 DGEB CCCc1c(N)cc(C#N)n1CC(=O)Nc1ccc(Cl)cc1 225861140 KPSWBUDHDLMJJN-UHFFFAOYSA-N 316.792 3.187 30 40 DGEB COc1cc(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1O 96488873 QGRJFSLXRCKTGZ-PXNMLYILSA-N 321.720 3.408 30 40 DGEB CC(C)[C@@H]1CN(C(=O)c2cccc(C#CCO)c2)c2ccccc21 585129758 VBWPFWHWKGIKOK-IBGZPJMESA-N 319.404 3.430 30 40 DGEB C=C(C)C[C@@H](C)C(=O)NCc1nc(-c2ccccn2)cs1 585126305 VWNXTOSXNGUFOD-GFCCVEGCSA-N 301.415 3.424 30 40 DGEB C[C@H]1CCc2c(sc(NC(=O)CCN3CCCC3)c2C#N)C1 54423520 SFQMFIJMPWQODA-LBPRGKRZSA-N 317.458 3.169 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 14004471 SKMNZDYXGXZTAL-CQSZACIVSA-N 324.380 3.008 30 40 DGEB CC(=N\Nc1ccc(F)cc1)/C(=N/O)C(=O)Nc1ccccc1 100066958 REXYTEOQIUBJNM-JUYTWUFESA-N 314.320 3.082 30 40 DGEB N#CCN(Cc1ccccc1)Cc1nc(Cc2ccccc2)no1 53613032 IAFBBHXSHVBMGB-UHFFFAOYSA-N 318.380 3.186 30 40 DGEB N#Cc1cc(N2CCC(C3CCOCC3)CC2)ccc1[N+](=O)[O-] 97145284 YNVYOSCEQBCHBI-UHFFFAOYSA-N 315.373 3.109 30 40 DGEB Cc1nc(-c2c[nH]c(C(=O)NCC#Cc3ccccc3)c2)cs1 55317391 DPRGENUYRRTPJM-UHFFFAOYSA-N 321.405 3.228 30 40 DGEB C=CCc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1O 12650472 NNLYYCHADUKRRW-UHFFFAOYSA-N 308.337 3.033 30 40 DGEB Cc1ccc(-n2cc3c(c(C#N)c2=N)CC(C)(C)CC3=O)cc1 4111739 RPLRKKDJQLHCGL-UHFFFAOYSA-N 305.381 3.292 30 40 DGEB CN(CC(=O)N[C@](C)(C#N)C1CC1)c1ccc2ccccc2c1 6552763 AYZKMQFWPCCSIM-LJQANCHMSA-N 307.397 3.084 30 40 DGEB Clc1ccccc1/C=N/Nc1nc2ccccc2n2cnnc12 4793395 HNGMTAVPVNQMFE-GIJQJNRQSA-N 322.759 3.377 30 40 DGEB C[C@@H](Oc1ccc(/C=N\c2ccc3c(c2)OCO3)cc1)C(=O)O 408858565 QIYHMVWFNDBYLF-RGVUVNHFSA-N 313.309 3.018 30 40 DGEB C#CCCN1CCN(CC2(c3ccc(Cl)cc3)CC2)CC1 22917307 PPHHSFOLOFAMAD-UHFFFAOYSA-N 302.849 3.013 30 40 DGEB C=CCCN1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 95960785 CPKHBOWWUUBNSE-UHFFFAOYSA-N 308.809 3.272 30 40 DGEB COc1cccc(/C=N\c2ccccc2O)c1O[C@H](C)C(=O)O 409243545 SHPPOAZQRLWRIW-IPHDDYSGSA-N 315.325 3.003 30 40 DGEB COc1ccccc1Oc1coc2cc(OCC#N)ccc2c1=O 2421038 GKDVNDLZGYZUCE-UHFFFAOYSA-N 323.304 3.496 30 40 DGEB biogenic Cc1nn(C)c(C)c1[C@@H]1OCC[C@@H]1CNCC(C)(C)CCC#N 76042693 HMXAWNMUSPLGOI-NVXWUHKLSA-N 318.465 3.034 30 40 DGEB CCOc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/OC(C)=O)o1 85346702 AYASBCJCOQHXRH-CXUHLZMHSA-N 318.285 3.151 30 40 DGEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccc(C)o1)C2 96050004 QHJXKBOTCFSNHB-SFHVURJKSA-N 302.418 3.121 30 40 DGEB COCc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 669367732 CCSWESKFLCAJSP-UHFFFAOYSA-N 317.021 3.439 30 40 DGEB CCOC(=O)/C(=C/Nc1nc2ccc(C)cc2s1)C(C)=O 13640042 AGRDOEMMFPEAEK-DHZHZOJOSA-N 304.371 3.053 30 40 DGEB CCc1ccc(/C=N\N2CCN(c3ccccc3OC)CC2)cc1 16712318 QXWZCQZDDSUQKA-PGMHBOJBSA-N 323.440 3.414 30 40 DGEB CCOc1ccc(OCCO/N=C(/N)c2ccccc2C)cc1 6488182 LAHFTOVXWSLRFX-UHFFFAOYSA-N 314.385 3.110 30 40 DGEB C[C@H](NS(=O)(=O)c1ccccc1C#N)c1cccc(Cl)c1 7305289 AGTGODBWTWFHAI-NSHDSACASA-N 320.801 3.251 30 40 DGEB C[C@H](SCCn1cc([N+](=O)[O-])cn1)c1ccc(C#N)cc1 97020280 KNKVTNNSGZFKRT-NSHDSACASA-N 302.359 3.157 30 40 DGEB COc1c([C@@H]2CCCN2c2cccc(F)c2C#N)c(C)nn1C 72276565 RAMSTFJZJKNLHE-HNNXBMFYSA-N 314.364 3.089 30 40 DGEB Cc1cn(C[C@@H](C#N)CCC#N)c(=O)n1-c1ccc(Cl)cc1 95430267 BWLXOEHDSOBJMI-CYBMUJFWSA-N 314.776 3.044 30 40 DGEB N#CCSCCCN1CCCN(CC2CCCCC2)CC1 74982055 RCSPNWYMMZLTBG-UHFFFAOYSA-N 309.523 3.221 30 40 DGEB C#CCn1cc(CNc2ncnc3sc4c(c23)CCCC4)cn1 521394051 XKQYNZHEDQQFMS-UHFFFAOYSA-N 323.425 3.012 30 40 DGEB Cc1ccccc1-c1nc(B2OC(C)(C)C(C)(C)O2)cs1 198090204 UKKKRIKTERNFDQ-UHFFFAOYSA-N 301.220 3.418 30 40 DGEB O=C1C[C@H](c2cccs2)CC2=N[C@H]3CCCC[C@H]3NC=C12 250081228 IWJDCNMNLSHXAS-BNOWGMLFSA-N 300.427 3.434 30 40 DGEB Oc1cccc(C=Nn2c(S)nnc2C2CCCCC2)c1 253616964 HOMCFZHDRYHTGR-UHFFFAOYSA-N 302.403 3.202 30 40 DGEB Cn1cc(/C=C/C(=O)c2cccc(O)c2)c(-c2ccncc2)n1 63277061 QEKPAJFVNZRYMX-AATRIKPKSA-N 305.337 3.084 30 40 DGEB CCc1nnc(S)n1/N=C/c1ccc(C(F)(F)F)cc1 5717815 PHGIJTDROJOJLC-FRKPEAEDSA-N 300.309 3.030 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N\c3ccc(O)cc3)oc12 100904235 BQNVZFNZTCEEAT-XUTLUUPISA-N 320.348 3.198 30 40 DGEB CC1=Cc2ccccc2[C@H](C#N)N1S(=O)(=O)c1ccccc1 478161 CUHGWCSDVJJLBI-KRWDZBQOSA-N 310.378 3.317 30 40 DGEB Cc1cc([C@H](C#N)C(=O)c2csc(-c3ccco3)n2)nc(C)n1 41560636 BTKNEVNBUJNXDL-NSHDSACASA-N 324.365 3.300 30 40 DGEB Cc1cccc(C)c1OC1CCN(C(=O)C(C)(C)C#N)CC1 55417751 DZQYFYQOXPQPLI-UHFFFAOYSA-N 300.402 3.223 30 40 DGEB N#Cc1cccc(COC(=O)c2ccc(NC(=O)C3CC3)cc2)c1 24973693 XSTRZXLQZOVXHE-UHFFFAOYSA-N 320.348 3.264 30 40 DGEB C/C(=N\NC(=S)NCc1ccccc1)c1ccccc1F 13685773 DTUBICZHNSQFLG-XDHOZWIPSA-N 301.390 3.214 30 40 DGEB COc1cc(O)cc(OC)c1C(=O)/C=C/c1ccc(O)cc1 14726235 SJULMVKFURWCFM-VMPITWQZSA-N 300.310 3.011 30 40 DGEB endogenous,in-man CC(C)Cc1nc(NCCN(C)C)c(C#N)c2c1CCCC2 6760295 YNANLPGGFHDEEI-UHFFFAOYSA-N 300.450 3.004 30 40 DGEB CN1CCN(c2snc(Cl)c2C#N)Cc2ccccc21 68917917 DAIVECHVIRBTHN-UHFFFAOYSA-N 304.806 3.125 30 40 DGEB CN1CCN(/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)CC1 89382549 BZBXQENOAJQHNU-HUZQBFDWSA-N 321.424 3.162 30 40 DGEB N#Cc1ccnc(SCCOc2ccccc2[N+](=O)[O-])c1 71962335 FSRYNEIFZJJCKQ-UHFFFAOYSA-N 301.327 3.033 30 40 DGEB CC(=O)Nc1sc(Br)c(Br)c1C#N 96305932 QNYXVNGZBPBOOF-UHFFFAOYSA-N 323.997 3.103 30 40 DGEB CC1(C)OB(c2cnc(OCc3ccccc3)s2)OC1(C)C 307068359 CALBNSABIGQTDG-UHFFFAOYSA-N 317.219 3.021 30 40 DGEB Cc1ccc(/C=N/N=C2\SCC(=O)N2Cc2ccccc2)cc1 33361980 RDVZBCVSKRFOAQ-IVUIJMHVSA-N 323.421 3.461 30 40 DGEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(C(C)=O)cc1 8735330 CVGVTKJJCSJHBZ-UHFFFAOYSA-N 315.394 3.271 30 40 DGEB C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cc(Cl)ccc21 100875249 WQOXZKNWHXTXAJ-VKAVYKQESA-N 306.818 3.463 30 40 DGEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@H]1c1ccccc1 12819765 ORIYSBYCAZNKFF-INIZCTEOSA-N 312.394 3.084 30 40 DGEB CC(C)(C)/N=C1\NC(=O)N(Cc2ccccc2)[C@@H]1NC(C)(C)C 22608777 ZDSPMDOJRXEZKJ-HNNXBMFYSA-N 316.449 3.123 30 40 DGEB C#CCOc1ccc(NC(=O)NCc2cc(C(C)C)no2)cc1 72285090 PWTWTBQFXXZWNH-UHFFFAOYSA-N 313.357 3.132 30 40 DGEB CCOc1ccccc1/C=N/Nc1nc(O)c2ccccc2n1 408731766 MXFILAIOZBRCRC-WOJGMQOQSA-N 308.341 3.180 30 40 DGEB O=C[C@H]1[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 218065791 KYQFFJVSFRZRSP-OWCLPIDISA-N 320.797 3.095 30 40 DGEB COc1ccccc1Oc1ccc(NC(=O)CC#N)cc1F 133188584 XSIFVRGYLXJHDD-UHFFFAOYSA-N 300.289 3.479 30 40 DGEB C=C(C)CN1CCC(N[C@H](C)c2ccc([N+](=O)[O-])cc2)CC1 96477252 IUEGMKJBBSWVPH-CQSZACIVSA-N 303.406 3.286 30 40 DGEB Cc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1 242677151 TULJCPXNXQPGJJ-KZNAEPCWSA-N 311.406 3.383 30 40 DGEB Cc1ccc(S(=O)(=O)Oc2c(C)cc(/C=N\O)cc2C)cc1 256054663 XFXUGQXAYYVVAQ-YVLHZVERSA-N 319.382 3.188 30 40 DGEB C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 293576 MGWUGKMPOOYTSN-WJDWOHSUSA-N 308.790 3.043 30 40 DGEB COc1ccc(C(C)=O)cc1CC(=O)Nc1sccc1C#N 14237509 WOCWFONUPHSUGO-UHFFFAOYSA-N 314.366 3.012 30 40 DGEB CC1(C)OB(c2ccnc(NC3CCCCC3)c2)OC1(C)C 206157397 ZMEJZACDUZAAOV-UHFFFAOYSA-N 302.227 3.125 30 40 DGEB COc1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 7141407 DFNRKNNXBOTQRO-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB COc1ccc(CNc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1 20027311 ZVPBNTMCHWOUPC-UHFFFAOYSA-N 312.329 3.099 30 40 DGEB C#CCC1=C(C)[C@@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2382934 SMKRKQBMYOFFMU-BHYGNILZSA-N 300.398 3.449 30 40 DGEB in-vitro S=C(N/N=C/c1ccco1)NC12CC3CC(CC(C3)C1)C2 6512997 ITGYCJJRFKQABH-LICLKQGHSA-N 303.431 3.046 30 40 DGEB C=CCn1cc(C(=O)NCCc2ccccn2)c2ccccc21 57419393 BWWNLRRUIOHZMR-UHFFFAOYSA-N 305.381 3.195 30 40 DGEB COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC 21036058 VIYUNIXLISGACA-LICLKQGHSA-N 316.313 3.163 30 40 DGEB CCCCOc1ccc(NC(=O)C(C)(C)OCC)c(C#N)c1 225815637 HACAMPAXSUMMNZ-UHFFFAOYSA-N 304.390 3.491 30 40 DGEB N#C[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 225634686 IEIZTNIIQRYPAC-BZUAXINKSA-N 317.797 3.419 30 40 DGEB O=C1C2=C(CCCCCC2)N=C2C=C(Br)C=N[C@@H]12 98175384 ZIDWZKDNRYBPOW-CYBMUJFWSA-N 307.191 3.350 30 40 DGEB Cc1nc(CCCC(=O)N(C)Cc2ccc(C#N)cc2)cs1 96455533 ISSRDUKLPBTPKV-UHFFFAOYSA-N 313.426 3.305 30 40 DGEB C#CCSc1nc2ccccc2c(=O)n1-c1ccccc1C 787724209 XVAVMLIEDLBDKS-UHFFFAOYSA-N 306.390 3.419 30 40 DGEB CCOc1ccccc1NC(=O)[C@H](C#N)Cc1ccccc1OC 57524858 BHYGMPIYTIVWKO-HNNXBMFYSA-N 324.380 3.415 30 40 DGEB N#Cc1ccccc1COc1cccc(C(=O)Nc2cc[nH]n2)c1 60168877 OUMLHZVRNVBVMV-UHFFFAOYSA-N 318.336 3.113 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1 13302496 NOFFSRRCQHABEJ-OVCLIPMQSA-N 314.326 3.356 30 40 DGEB CCN1CCN(c2oc(-c3cccc(Cl)c3)nc2C#N)CC1 5254547 QZELEPQMCGQWSQ-UHFFFAOYSA-N 316.792 3.009 30 40 DGEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)OC)c(C)c12 5547110 WSWKEIDKSYPCCS-UHFFFAOYSA-N 316.353 3.080 30 40 DGEB C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccc(F)cc1 7267429 BJFMBWAKSUFILE-CYBMUJFWSA-N 311.360 3.156 30 40 DGEB CC1(C)OB(c2ccc(Br)c(F)c2F)OC1(C)C 306525921 RXYARMQADFUSTN-UHFFFAOYSA-N 318.954 3.027 30 40 DGEB O=[N+]([O-])c1ccc(/C=N\NC(=S)Nc2ccc(F)cc2)cc1 33541480 XYFHOEBILQWSDD-SXGWCWSVSA-N 318.333 3.054 30 40 DGEB COc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C#N 225808500 BHVHUQHCKUOKLV-SJCJKPOMSA-N 302.374 3.101 30 40 DGEB Cc1cc(S(=O)(=O)/N=C(\O)Cc2ccccc2C)c(C)o1 97231244 HSNXGGGTUOYHRZ-UHFFFAOYSA-N 307.371 3.093 30 40 DGEB CC(C)Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cc1 101873133 IILZQSIBESZFCB-NHYXNVPJSA-N 320.458 3.339 30 40 DGEB COc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)cc1 358186 OIBUNLUXPHATSR-VXLYETTFSA-N 314.410 3.485 30 40 DGEB N#Cc1c(O)c(-c2ccccc2)c(=O)n2c1[nH]c1ccccc12 104230910 GYTCITTXUMWZDB-UHFFFAOYSA-N 301.305 3.025 30 40 DGEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CCC)ccc21 8958720 VOMGNCBOASCHRS-UHFFFAOYSA-N 316.401 3.363 30 40 DGEB Cc1csc(CCCNc2ccc([N+](=O)[O-])c(C#N)c2)n1 97144753 RBWHDKDSTGBJHZ-UHFFFAOYSA-N 302.359 3.276 30 40 DGEB N#Cc1ccc(NC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 24691029 CSEJTVAVPMEOHD-MRXNPFEDSA-N 320.396 3.206 30 40 DGEB COc1cc(/C=N/O)ccc1OCc1ccc(NC(C)=O)cc1 4675380 SLRFAEFGZMCYKS-VCHYOVAHSA-N 314.341 3.041 30 40 DGEB N#C[C@H](NC(=O)COCC1CC1)c1cccc(Cl)c1Cl 66393799 HHDCQQQKOMTGRU-LBPRGKRZSA-N 313.184 3.101 30 40 DGEB N#C[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1ccc(F)cc1F 68419210 XGLLONLIRIOZNL-INIZCTEOSA-N 311.291 3.441 30 40 DGEB C[C@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2[nH]nc(O)c21 18197832 IXRJBSUXUOLBPG-YUMQZZPRSA-N 301.371 3.107 30 40 DGEB N#Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2F)c1 74936825 XQIISJICOYBANW-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB C=CCN1C(=O)S/C(=C\Nc2ccc(OCC)cc2)C1=O 36636240 DZRIBTJRXGYUKG-RAXLEYEMSA-N 304.371 3.220 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCC3)cc2)nc1 32192934 BLXOUVMAPOOTRC-WQRHYEAKSA-N 311.345 3.036 30 40 DGEB CCCCC/C(O)=N/S(=O)(=O)c1ccc(C)c(N(C)C)c1 96475774 ZJYJOXRQARSVDM-UHFFFAOYSA-N 312.435 3.287 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/c2nc(Cl)cc(Cl)n2)c1 5568283 SMBROQZOZMQUPY-LHHJGKSTSA-N 313.100 3.148 30 40 DGEB C=CCOc1cccc([C@@H]2SCC(O)=Nc3n[nH]cc32)c1 20733269 CJPCMRSINUXKKU-AWEZNQCLSA-N 301.371 3.399 30 40 DGEB N#Cc1ccc(NC(=O)NC[C@@H]2CCN(c3ccccc3)C2)cc1 24691024 CSEJTVAVPMEOHD-INIZCTEOSA-N 320.396 3.206 30 40 DGEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3C[C@H]12 1280569 VMSHHLDIVCLEKR-VYIWNADRSA-N 303.446 3.396 30 40 DGEB biogenic CN(C(=O)COCc1ccccc1Cl)c1cccc(C#N)c1 58356404 ZWPGJPNWDKSFDV-UHFFFAOYSA-N 314.772 3.391 30 40 DGEB COc1ccc(CN(C)Cc2cc(C#N)ccc2F)c(OC)c1 11215289 AESAYGSYBGWWBK-UHFFFAOYSA-N 314.360 3.347 30 40 DGEB N#Cc1nccnc1N[C@@H]1CCc2c(Br)cccc21 68911282 ZISIBRPLANQDSK-GFCCVEGCSA-N 315.174 3.210 30 40 DGEB COc1cc(C(=O)/C=C/c2cccs2)ccc1OCC(=O)O 8322833 VCXNGYHKDLDZEJ-AATRIKPKSA-N 318.350 3.116 30 40 DGEB Cc1ccc(C(=O)N(CCC#N)C2CCOCC2)cc1Cl 71889105 TTYIGTLZTUSWJN-UHFFFAOYSA-N 306.793 3.183 30 40 DGEB C[C@@H](NC(=O)CO/N=C/c1cccs1)c1ccc(F)cc1 36834302 LORJIIMCARCRJV-LBFZPMSMSA-N 306.362 3.115 30 40 DGEB CC1(C)OB(c2ccc(C(F)(F)F)c(Cl)c2O)OC1(C)C 675081700 IRELMJVPNDOKIX-UHFFFAOYSA-N 322.519 3.364 30 40 DGEB Cc1cc(F)cc2c(NC[C@H](O)c3ccco3)c(C#N)cnc12 76041909 FBARDVQVWCOIFT-AWEZNQCLSA-N 311.316 3.293 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F 545956 ILADKSKRQKUMHF-INIZCTEOSA-N 311.312 3.315 30 40 DGEB COc1ccc(NC(=O)c2cccc(C#N)c2)cc1OC(F)F 23874070 XHFKKVUUVDYFHA-UHFFFAOYSA-N 318.279 3.421 30 40 DGEB C(=N/Nc1nncc2ccccc12)\c1cccc2c1OCCCO2 54864812 YKXQZDXUGHSFQR-UDWIEESQSA-N 320.352 3.237 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2ccccc2C)c(OC)c1 57524948 XRUSVRGBWXNOMB-HNNXBMFYSA-N 324.380 3.333 30 40 DGEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1nc(-c2ccccc2)c[nH]1 58218970 WLYDVEXVFRJHIT-CYBMUJFWSA-N 316.364 3.439 30 40 DGEB C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@@]2(C)O 118917872 BJYNFFFDYZKDTE-HAXSJCRZSA-N 316.441 3.401 30 40 DGEB C=CCn1c(C)cc(C(=O)COc2nncc3ccccc23)c1C 3477039 MMHFXBYTLLMELY-UHFFFAOYSA-N 321.380 3.496 30 40 DGEB C=CCn1c(C)nnc1SCCCOc1ccc(F)cc1 49583172 RXGGPVMYMHIDEL-UHFFFAOYSA-N 307.394 3.473 30 40 DGEB N#Cc1ccc(N[C@@H]2CCOC3(CCOCC3)C2)cc1Cl 94367258 RUBWTPFNZBVWRT-CQSZACIVSA-N 306.793 3.352 30 40 DGEB Fc1cccc(Cn2ccc3cc(/C=N\n4cnnc4)ccc32)c1 409248767 IRRSXPAWKJVUSK-YVNNLAQVSA-N 319.343 3.302 30 40 DGEB C=CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1 30552857 LLPZXRWLAOSOII-UHFFFAOYSA-N 311.381 3.233 30 40 DGEB Cc1ccccc1OCCN1C(=O)/C(=N\O)c2c(C)ccc(C)c21 46085241 YUDHRGDCDXVCJT-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB CCOc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1CC#N 49705718 OPIRVTSKGXCTKJ-NEWSRXKRSA-N 314.429 3.277 30 40 DGEB C[C@@H]1CN(C[C@@H](C#N)CCC#N)C[C@H](c2ccc(F)cc2)O1 245344094 XLJUMDFBDHMVMY-CKEIUWERSA-N 301.365 3.031 30 40 DGEB Cc1nnc(NCc2cc(Cl)cc3c2OCC3)c(C#N)c1C 273214873 HFWKUDNNQVMWNF-UHFFFAOYSA-N 314.776 3.166 30 40 DGEB O=C1C[C@H](c2ccccc2O)CC2=N[C@H]3CCCC[C@@H]3NC=C12 17032133 HHRJZVIAWCVHMT-KCXAZCMYSA-N 310.397 3.078 30 40 DGEB C#CCn1/c(=N/C(=O)C2CCCCC2)sc2cccc(F)c21 100877846 YORSOVJWFUSTIZ-ZPHPHTNESA-N 316.401 3.483 30 40 DGEB CC(C)(C)[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1cccs1 52838483 HYCVJAXOYLFPFA-WBVHZDCISA-N 319.474 3.233 30 40 DGEB N/N=C1/C(OC(=O)Nc2cccc(Cl)c2)=Nc2ccccc21 100134889 HJGSCAJFOXZTPZ-DEDYPNTBSA-N 314.732 3.295 30 40 DGEB in-vitro C[C@@H](C#N)CN(C)c1nc(-c2cccnc2)nc2ccccc12 58342894 NFVWVRHJOWGPPR-ZDUSSCGKSA-N 303.369 3.288 30 40 DGEB CCCN(CC#N)Cn1nc(-c2ccc(Cl)cc2)[nH]c1=S 48275804 QQGMWTLJAHKDSP-UHFFFAOYSA-N 321.837 3.454 30 40 DGEB Cc1ccc([C@@H](C)NC(=O)COc2cccc(C#N)c2)cc1C 6400831 OQWDDUUVHJGEIB-OAHLLOKOSA-N 308.381 3.431 30 40 DGEB CCOCCCNC(=O)c1ccc(C#Cc2ccccc2)cc1 14165728 IZBBZUYLNFGFBC-UHFFFAOYSA-N 307.393 3.243 30 40 DGEB C=CCO[C@H](C)C(=O)N[C@H]1CC=C(c2ccc(F)cc2)CC1 95994193 JHOXHHJXOLNYPQ-DYVFJYSZSA-N 303.377 3.469 30 40 DGEB CCCCS(=O)(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 27934032 OLGYCQRSHHLCIX-SNVBAGLBSA-N 312.460 3.286 30 40 DGEB O=C[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 225666730 YYFWHOWYBRBCND-BZUAXINKSA-N 320.797 3.095 30 40 DGEB N#CCCCOc1cccc(CN[C@@H]2c3ccccc3C[C@@H]2O)c1 85333444 QOQQLLXWHGYBPF-VQTJNVASSA-N 322.408 3.117 30 40 DGEB N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCCCC1 256047896 PFPHNJPAJDYHRT-UHFFFAOYSA-N 321.306 3.148 30 40 DGEB C=C(F)C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 138378479 KTLLTKOVGAOUHK-UHFFFAOYSA-N 308.071 3.439 30 40 DGEB C=CCNC(=O)C[C@@H]1CCN(C(=O)CCCCC)C[C@@H]1CC 5412789 JSSSIAGRTKQUAA-HOTGVXAUSA-N 308.466 3.134 30 40 DGEB biogenic,in-vitro CCOC(=O)c1sc(N/N=C/c2ccc(OC)cc2)nc1C 5598484 GLONTBYWQCQJPI-CXUHLZMHSA-N 319.386 3.083 30 40 DGEB Cc1ccccc1CN1C(=O)CS/C1=N/N=C/c1ccco1 2354573 WCVDHARFGSOGSP-APBNWAIRSA-N 313.382 3.054 30 40 DGEB CCOc1cc(C#N)c(NC(=O)c2ccco2)cc1OCC 103971 UKIPMBJTHYQCMV-UHFFFAOYSA-N 300.314 3.201 30 40 DGEB N#CCCN(Cc1cccnc1)C(=O)c1ccc(Cl)cc1F 58305496 VKTKHRUDMPWDHQ-UHFFFAOYSA-N 317.751 3.430 30 40 DGEB COc1ccc(CN/N=C/c2cn(C)c3ccccc23)cc1OC 20196014 CKWHOKDDPHDVKG-CIAFOILYSA-N 323.396 3.319 30 40 DGEB CC(C)(C)[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 3999810 IYKQTVFUXRFGAO-HKUYNNGSSA-N 300.446 3.409 30 40 DGEB biogenic Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1 13685577 FNCJFPLQBSHHID-QGMBQPNBSA-N 309.316 3.424 30 40 DGEB N#Cc1nc(/C=C/c2ccccc2)oc1NCCCn1ccnc1 6448639 HGKWMLXJZAZEGB-BQYQJAHWSA-N 319.368 3.415 30 40 DGEB COC(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1 4516874 NFUAREUXQLFIOF-UHFFFAOYSA-N 305.337 3.404 30 40 DGEB N#CCSc1nnc(-c2ccncc2)n1Cc1ccccc1 4966541 PBADGALYZSABQT-UHFFFAOYSA-N 307.382 3.004 30 40 DGEB CN/N=C/c1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1 91695227 ORQNHSIFVFHZLH-UFFVCSGVSA-N 322.334 3.387 30 40 DGEB CCCn1nc(OCc2cccc3ccccc23)c(C#N)c1N 225831035 JOJAJZOYEUYKEM-UHFFFAOYSA-N 306.369 3.479 30 40 DGEB Cc1cc(C)cc(C[C@@H](C)NC(=O)c2cnn(CCC#N)c2C)c1 585129047 WCNUWSXECANTQK-OAHLLOKOSA-N 324.428 3.083 30 40 DGEB COc1ccc(C2(CNc3ncccc3C#N)CCOCC2)cc1 57149953 ARKGDVMCDBHBBV-UHFFFAOYSA-N 323.396 3.122 30 40 DGEB N#CCc1ccc(NC(=O)CNc2cc(F)cc(F)c2)cc1 28663526 RIRQRDLYHBXBDL-UHFFFAOYSA-N 301.296 3.081 30 40 DGEB N#CC1(c2ccccc2)CCN(c2nc(C3CC3)ns2)CC1 1888901331 SEDAVIZDGGMLJO-UHFFFAOYSA-N 310.426 3.477 30 40 DGEB C=CCOc1ccc(C(=O)N2CCC3(CC2)CC(OC)C3)cc1 1565551898 MAHFPCUEZXNVBD-UHFFFAOYSA-N 315.413 3.283 30 40 DGEB C[C@H]1C[C@H](C)CN(CCCNC(=O)Nc2ccc(C#N)cc2)C1 40145661 JSOZNXZOMAKGIW-GJZGRUSLSA-N 314.433 3.048 30 40 DGEB N#Cc1cccc(Cl)c1NCCOc1ccc2c(c1)OCO2 78601790 ZHDHVBBLOGJSOP-UHFFFAOYSA-N 316.744 3.431 30 40 DGEB Cc1ccc(OCc2nc(C#N)c(NCc3cccnc3)o2)cc1 794727 FBAOHZFGBQZVOO-UHFFFAOYSA-N 320.352 3.441 30 40 DGEB Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2[nH]nc(O)c21 12348716 UMVGPTVLPDKRFP-NSHDSACASA-N 301.371 3.050 30 40 DGEB CCn1c(CNC(=O)C2(C#N)CCCCC2)nc2ccccc21 57384356 JPAGDYBOBQSSMN-UHFFFAOYSA-N 310.401 3.146 30 40 DGEB COC(=O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(C)=O 26964757 GIXABAZZZKEPKT-UKTHLTGXSA-N 315.281 3.000 30 40 DGEB N#Cc1ccccc1NC(=O)CN1CC=C(c2ccccc2)CC1 3389365 QSJFNSJIAGQLGZ-UHFFFAOYSA-N 317.392 3.286 30 40 DGEB COc1cc(/C=C/C(=O)c2cccc(NC(C)=O)c2)ccc1O 10109802 BVTBURKHBAVPMJ-SOFGYWHQSA-N 311.337 3.255 30 40 DGEB Cc1nc(NC(=O)c2cccnc2S)sc1SCC#N 48598302 AGWKFRDWXOGTFK-UHFFFAOYSA-N 322.440 3.003 30 40 DGEB Cc1noc(C)c1CCCNC(=O)Nc1ccc(F)cc1C#N 84023212 UNJJCOZRNWDNOK-UHFFFAOYSA-N 316.336 3.057 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](CCO)c1cccs1 72293852 KESLXRKGUMHCST-ZDUSSCGKSA-N 303.343 3.064 30 40 DGEB Cc1cc(C)c(C#N)c(NCc2ccc(Cn3ccnc3)cc2)n1 89599254 FVXIYCIHONLBLV-UHFFFAOYSA-N 317.396 3.427 30 40 DGEB Cc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218480242 TULJCPXNXQPGJJ-KURKYZTESA-N 311.406 3.383 30 40 DGEB CC(=O)c1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842497 IFMKEARGIHYTBS-BQYQJAHWSA-N 309.321 3.426 30 40 DGEB COc1ccccc1CNC(=S)Nc1ccc(CC#N)cc1 225312190 PGNSNACMVFJNGL-UHFFFAOYSA-N 311.410 3.248 30 40 DGEB C[C@H](/N=C(/O)Nc1ncc(C(C)(C)C)s1)c1cnn(C)c1 331253747 SASDIWOBBAJZRV-VIFPVBQESA-N 307.423 3.261 30 40 DGEB Cc1nsc(NC(=O)c2cc(C)n([C@@H](C)C3CC3)n2)c1C#N 333837257 MRNILXMCHLFRNL-JTQLQIEISA-N 315.402 3.051 30 40 DGEB N#CCCn1ncc2c(N3CCC[C@@H]3c3ccccc3)ncnc21 97199996 ROOHAEGUEMTNQZ-MRXNPFEDSA-N 318.384 3.081 30 40 DGEB COCC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 191319614 LALCHGCJTWYCJZ-UHFFFAOYSA-N 323.396 3.021 30 40 DGEB COc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 344904 DBALLLDHSWUBMM-LZYBPNLTSA-N 300.270 3.083 30 40 DGEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccccc1O 16448999 BDMJQKJZCQTWAO-ZROIWOOFSA-N 314.341 3.423 30 40 DGEB CCOc1ccc(NC(=O)[C@@H](C#N)Cc2cccc(OC)c2)cc1 57525007 MRDBBMGAQNAKBO-OAHLLOKOSA-N 324.380 3.415 30 40 DGEB CC(C)[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccc1 1904427 QKCKFJODNFMYKD-UHFFFAOYSA-N 308.445 3.411 30 40 DGEB CCOc1ccccc1/C=C/C(=O)c1ccc2[nH]c(=O)[nH]c2c1 12757779 FYRYQYACCNKWOL-CSKARUKUSA-N 308.337 3.151 30 40 DGEB Cn1c(CNc2ccccc2C(=O)O)c(C#N)c2ccccc21 5588876 AHAFGDDLACCRPS-UHFFFAOYSA-N 305.337 3.360 30 40 DGEB CC1=C/C(=N\C(=O)c2ccccc2)C(Br)=C(C)C1=O 26787164 YVBXUTXFTLZGCN-SFQUDFHCSA-N 318.170 3.466 30 40 DGEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccccc1O 408862502 KOBOJRRTCNLZBC-ZROIWOOFSA-N 314.341 3.423 30 40 DGEB CC[C@@H](C)Oc1ccc(NC(=O)[C@](C)(CC)OC)c(C#N)c1 225791585 JABZITPBYUZXOC-PXAZEXFGSA-N 304.390 3.489 30 40 DGEB Cc1ccc(S(=O)(=O)OCC(Cl)(Cl)Cl)cc1 221819068 VFYXUXNMUUEZTH-UHFFFAOYSA-N 303.594 3.071 30 40 DGEB CCc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc1 14607481 UWAQWHDWXJPRCG-APPDUMDISA-N 308.385 3.109 30 40 DGEB COc1ccc([C@H](CNc2ccc(C#N)cn2)N2CCCC2)cc1 40024809 VXYGSGHZKNYHDG-SFHVURJKSA-N 322.412 3.211 30 40 DGEB O=C1C=C(NCCc2cnc[nH]2)C[C@H](c2ccccc2Cl)C1 100233679 ZAGAVSCPMWXEAJ-LBPRGKRZSA-N 315.804 3.226 30 40 DGEB C/N=C1/S/C(=C/c2ccc(N3CCCCC3)cc2)C(=O)N1C 101701918 AKJHMWJJALBNKF-DQDQKTFQSA-N 315.442 3.209 30 40 DGEB C=CCO[C@H]1CCN(C(=O)c2ccc(F)c(Cl)c2F)C1 97107786 SBPHWDWSVJTTKK-VIFPVBQESA-N 301.720 3.035 30 40 DGEB CC(C)N1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 6327564 UDOQKDQAXBESCX-MNDPQUGUSA-N 324.340 3.166 30 40 DGEB Cc1cc(S(=O)(=O)N(CCC#N)c2ccc(F)cc2)c(C)o1 96493885 LNGCHZANDSQVNW-UHFFFAOYSA-N 322.361 3.145 30 40 DGEB C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@@H](C)C(=O)OC 84636692 IHMCPSKMICOJPY-SNVBAGLBSA-N 315.822 3.115 30 40 DGEB C=C(C)[C@H](NC(=O)Cc1cccnc1)c1ccc(F)c(F)c1 186058026 SXNNFQGURLVNKG-KRWDZBQOSA-N 302.324 3.336 30 40 DGEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 226257410 YOWWBTGIMLPAGX-VQHVLOKHSA-N 311.293 3.353 30 40 DGEB Cc1nnc(SCCCOc2ccc(C#N)cc2)c(C#N)c1C 97237181 NHUYSJPSMLABPY-UHFFFAOYSA-N 324.409 3.398 30 40 DGEB COC(=O)c1ccc(/N=N/N(C)COc2ccc(C#N)cc2)cc1 18044900 CYMNQFNTWQBCCZ-FMQUCBEESA-N 324.340 3.312 30 40 DGEB C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)NC1=O 6261679 ZPUMFJNNRZXLBT-XNTDXEJSSA-N 309.346 3.176 30 40 DGEB CC1=C/C(=N\C(=O)c2ccc([N+](=O)[O-])cc2)C(C(C)C)=CC1=O 5523696 BAKSDEHPAOYQCR-OBGWFSINSA-N 312.325 3.287 30 40 DGEB N#Cc1ccccc1CNc1cccc(-c2nnnn2C2CC2)c1 40061380 YWOHBGNAFYJCAT-UHFFFAOYSA-N 316.368 3.159 30 40 DGEB CCN(CC(=O)N[C@@](C)(C#N)C1CC1)[C@@H](C)c1ccc(F)cc1 53088139 IICWJOFODBBTAH-UGSOOPFHSA-N 317.408 3.017 30 40 DGEB N#Cc1cn(CC(=O)Nc2ccc(F)cc2F)c2ccccc12 51319069 VURORVXOTYFELE-UHFFFAOYSA-N 311.291 3.430 30 40 DGEB CC/N=C1\S/C(=C/c2ccc(OC)c(OC)c2)C(=O)N1CC 102944408 OVOZWPPCFRSIBR-CRPPYINASA-N 320.414 3.016 30 40 DGEB C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2O)SC1=S 13551623 GUSKYYDVLCPCNX-YRNVUSSQSA-N 311.815 3.433 30 40 DGEB Cc1ccc(-n2nnnc2SCc2cccc(C#N)c2)c(C)c1 4768148 QZEODNDBAPZEHD-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB Cc1ccccc1-n1nnnc1SCc1ccccc1C#N 7587473 DSTGTHBWYNFXTI-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB C[C@H](NCC(=O)NC1(C#N)CCCC1)c1ccc(F)c(Cl)c1 95984584 LWLXCKYPOKKULS-NSHDSACASA-N 323.799 3.082 30 40 DGEB N#Cc1csc(CN[C@H]2CCN(c3ncccc3Cl)C2)c1 89773225 JVSMRRJTOUIBST-LBPRGKRZSA-N 318.833 3.037 30 40 DGEB Cc1ccc(-n2cc(/C=N/Nc3ccccc3)c(C(=O)O)n2)cc1 72238887 KOPPSBRZQKNVRC-YBFXNURJSA-N 320.352 3.325 30 40 DGEB C=C(C)CN1CCC(N[C@H](c2nc[nH]n2)C2CCCCC2)CC1 566832759 FJCMKYZBWMOYNN-KRWDZBQOSA-N 317.481 3.056 30 40 DGEB COCc1nc(C)c(C(=O)Oc2ccc(C#N)c(Cl)c2)s1 188854693 XTUGGPIVZZOYOU-UHFFFAOYSA-N 322.773 3.342 30 40 DGEB CCOC(=O)c1sc(Cc2ccc(C)cc2)c(C#N)c1N 225850258 FKCPLWXUSYKNHU-UHFFFAOYSA-N 300.383 3.278 30 40 DGEB CN(Cc1ccc(Br)s1)c1ncccc1C#N 14054961 BIOOXESBDYTJKL-UHFFFAOYSA-N 308.204 3.414 30 40 DGEB N#Cc1cccc(N2[C@H]3CC[C@H]2CC(n2cc(Cl)cn2)C3)n1 1888842713 YVCLKIMLEYKDFY-KBPBESRZSA-N 313.792 3.176 30 40 DGEB CCc1nc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)sc1C 40118951 WHLKKFRZBXZAGK-JTQLQIEISA-N 315.398 3.292 30 40 DGEB N/C(S)=N/N=C/c1ccc(-c2ccc(Br)cc2)o1 127708 ZCUMFDMDQURMSL-VIZOYTHASA-N 324.203 3.288 30 40 DGEB in-vivo CCCCCCCC(=O)NCc1ccc(-n2cccn2)nc1 102933408 SNOGCUOSZGQUPD-UHFFFAOYSA-N 300.406 3.244 30 40 DGEB CC(C)(C)c1ccc(C(=O)O/N=C2/CCCc3nonc32)cc1 59488906 UCJHBJWLXPINBW-AQTBWJFISA-N 313.357 3.265 30 40 DGEB N#Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2F)c1 47354913 DNQKGGHVEKTFKJ-UHFFFAOYSA-N 302.261 3.063 30 40 DGEB N#Cc1ccc(COC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc1 6590234 BIJOMXHIZAIFQE-MRXNPFEDSA-N 313.740 3.259 30 40 DGEB N#CCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)ns1 95433616 RWLGSHUMLGSXIT-UHFFFAOYSA-N 312.181 3.370 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)[C@H]1CSc2ccccc21 89361009 LNVHKBNLQXGYLP-INIZCTEOSA-N 308.406 3.406 30 40 DGEB C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCC 222828636 IQGGXPORKJAHDN-ZDUSSCGKSA-N 322.836 3.159 30 40 DGEB C[C@@H]1CCC[C@H](N[C@@H]2CCN(c3sccc3C#N)C2=O)[C@@H]1C 83047142 ZGFOGIHPARNPOB-RJZRQDKASA-N 317.458 3.139 30 40 DGEB N#Cc1cccc(C2(NC(=O)c3scnc3C3CC3)CC2)c1 195546532 OXRIPSIHQKXMBX-UHFFFAOYSA-N 309.394 3.311 30 40 DGEB N/C(=N\Cc1ccco1)SCc1cc(F)cc2c1OCOC2 15456929 QZGBOKFXIHSMCG-UHFFFAOYSA-N 322.361 3.033 30 40 DGEB CN(CCCOc1ccccc1)C(=O)Nc1ccc(C#N)cc1 32912626 HKCYEMLLCOHDAR-UHFFFAOYSA-N 309.369 3.491 30 40 DGEB O=[N+]([O-])c1cccc(/C=N\OCc2cccc([N+](=O)[O-])c2)c1 4962643 RQZAENCTGVKDBU-DHDCSXOGSA-N 301.258 3.054 30 40 DGEB C[C@@H](NC(=O)N1CCCC[C@@H]1c1cn[nH]c1)c1ccc(C#N)cc1 104378136 GQFVIJFREMZJJJ-CXAGYDPISA-N 323.400 3.279 30 40 DGEB COC(=O)/C(=N/Nc1ccccc1C)N1CCCc2ccccc21 13648517 QIBZNBCMXJUEFD-UZYVYHOESA-N 323.396 3.346 30 40 DGEB Cc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCCO3 5265950 QFSUTTMIQWPERX-UHFFFAOYSA-N 305.337 3.036 30 40 DGEB CN1CCc2c(C#N)c(Cl)nc(NCc3ccccc3)c2C1 19118165 IXRIAJCAPAOBAY-UHFFFAOYSA-N 312.804 3.207 30 40 DGEB C[C@H]1CCCC[C@H]1NCC(=O)Nc1cc(Cl)ccc1C#N 95950748 KJCJMOQHMXRZRC-SMDDNHRTSA-N 305.809 3.318 30 40 DGEB C=CCN1/C(=C2/SC(=S)N(C)C2=O)Sc2ccccc21 33933289 WNISNFSWMYOEBR-QBFSEMIESA-N 320.464 3.444 30 40 DGEB O=C(O)c1cc(/N=C/c2ccc(N3CCCC3)cc2)ccc1O 5927117 NEFUYRHJYNCWOI-XDHOZWIPSA-N 310.353 3.441 30 40 DGEB NC(=S)N/N=C(\c1ccccc1)c1cccc2ccccc12 5329068 WRSRYBGZBNPZCA-LVZFUZTISA-N 305.406 3.425 30 40 DGEB N#Cc1c(C#N)c(-c2ccccc2)n(/N=C/c2ccccc2)c1N 1647969 XNHOQZIJDHITDO-YDZHTSKRSA-N 311.348 3.363 30 40 DGEB C#CCn1cc(C(=O)c2ccccc2)c(=O)c2cc(F)ccc21 1889252048 ZJYFGUILVYAWHZ-UHFFFAOYSA-N 305.308 3.005 30 40 DGEB C[C@@H]1C[C@H](C(=O)[C@H](C#N)c2nc3ccccc3s2)CCO1 108167262 UUYMCORNRFIJQZ-UTUOFQBUSA-N 300.383 3.288 30 40 DGEB C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2C[C@@H]1O 29042267 OKNGHMJLXXXEEZ-UMYDBDEDSA-N 318.457 3.262 30 40 DGEB biogenic Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NC2CCCC2)n1 5642702 DORQMKKAWIYRMV-LBPRGKRZSA-N 303.431 3.110 30 40 DGEB N#CC1(NC(=O)CCc2ccc(OC(F)(F)F)cc2)CCC1 66633449 VOYZYPGFQKRNKJ-UHFFFAOYSA-N 312.291 3.080 30 40 DGEB CC1CCN(Cc2cccc(CNC(=O)C(C)(C)C#N)c2)CC1 69895115 DTZWOFILZAEAQN-UHFFFAOYSA-N 313.445 3.084 30 40 DGEB CCOCc1cccc(CNc2nccc(C#N)c2[N+](=O)[O-])c1 95414838 HKTDURQGESGKRH-UHFFFAOYSA-N 312.329 3.010 30 40 DGEB C=CCO[C@H](C)C(=O)N[C@@H]1CC=C(c2ccc(F)cc2)CC1 95994195 JHOXHHJXOLNYPQ-CXAGYDPISA-N 303.377 3.469 30 40 DGEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl 20637849 MOXLFOCOCUNNGM-NHYWBVRUSA-N 322.755 3.371 30 40 DGEB Cc1ccc(/C=N\Nc2nncn2/N=C/c2ccc(C)cc2)cc1 34859475 HMPFHHZIJYLWKI-AHWQLZTKSA-N 318.384 3.223 30 40 DGEB C=CCOc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2occc12 72240257 GHHHKLGGRHCWKL-STQMWFEESA-N 315.369 3.247 30 40 DGEB C=CCN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 224667746 SMWSTZISCLERNV-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB N#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@H]32)C1(C#N)C#N 45070571 NZLAZQYFEXGYBX-LAVFITLUSA-N 308.344 3.199 30 40 DGEB COc1ccc(Cl)c(NS(=O)(=O)c2ccc(C#N)cc2)c1 43318702 MBHWBBCYUWLGIK-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB COc1ccc(C2=C[C@@H](c3ccccc3)[C@H](C#N)C(N)=N2)cc1 5988137 UIEZZNHJFNGUSI-IRXDYDNUSA-N 303.365 3.330 30 40 DGEB C=CCOc1ccccc1NC(=O)c1cnc(SC)nc1 12204320 DDPAYGADZLMMQD-UHFFFAOYSA-N 301.371 3.016 30 40 DGEB N#Cc1cccc(NCC(=O)Nc2ccc(F)c(Cl)c2)c1 7974121 WQGPAPIMJZWCBI-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB Cc1cc(C)n(/N=C/c2c(C)[nH]c3ccccc23)c(=O)c1C#N 584563 ILHWDMBZZMHNEF-KEBDBYFISA-N 304.353 3.009 30 40 DGEB CC/N=c1/scc(C)n1/N=C/c1ccc(Br)cc1 103457281 DRYZEHCDNJQSFW-DHZDYVSMSA-N 324.247 3.423 30 40 DGEB CCNC(=O)c1ccc(/N=C2/C=C(O)C(=O)c3ccccc32)cc1 101643081 ZXOSMSRNHZDMES-PGMHBOJBSA-N 320.348 3.195 30 40 DGEB Cc1ccc(/C=C/C(=O)c2ccc(NS(C)(=O)=O)cc2)s1 58357413 QONDERDRLMLETM-MDZDMXLPSA-N 321.423 3.324 30 40 DGEB N#Cc1cccc(NC(=O)c2ccccc2OC[C@@H]2CCCO2)c1 12939926 AKNVYVBADSYUNX-INIZCTEOSA-N 322.364 3.368 30 40 DGEB CCn1c(N/N=C/c2ccc(O)c(OC)c2)nc2ccccc21 408692923 YMXKEXBZBOPTLW-WOJGMQOQSA-N 310.357 3.216 30 40 DGEB C=CCNC(=O)CSc1nc2cc(C)c(C)cc2cc1C#N 34791544 BWHHCXSGTWMZDZ-UHFFFAOYSA-N 311.410 3.118 30 40 DGEB CC(C)c1nc(Cl)c(C#N)cc1I 43828236 OWNBXTFDAKVUIF-UHFFFAOYSA-N 306.534 3.335 30 40 DGEB CCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225817153 OPZJEHKCUVKNKP-KRWDZBQOSA-N 304.390 3.489 30 40 DGEB Cc1ccc([C@@H]2[C@@H]3CCCC=C3[C@@H](C#N)[C@H](N)C2(C#N)C#N)s1 247847406 TULYKGHQHPYCEF-JHNDHUHGSA-N 322.437 3.381 30 40 DGEB CC(C)Cc1nc(C#N)c(N/N=C/c2ccccc2[N+](=O)[O-])o1 15227230 RCIHXAAJKJASAT-RQZCQDPDSA-N 313.317 3.099 30 40 DGEB CCOC(=O)c1cnc(N/N=C2/CCCc3ccccc32)nc1C 32121690 NRNHAQMDCOIOOV-PGMHBOJBSA-N 324.384 3.114 30 40 DGEB N#Cc1c(N2CCOCC2)nc(-c2ccccc2)c2c1CCCC2 20827530 WMVAAXSVXVZFGZ-UHFFFAOYSA-N 319.408 3.336 30 40 DGEB C=CCN(CC=C)C(=O)CN1C(=O)c2cccc3cccc1c23 60386762 WDCXSMLINODIQS-UHFFFAOYSA-N 306.365 3.001 30 40 DGEB N#Cc1ccc(NC(=O)NCc2cccnc2)cc1C(F)(F)F 78938073 PQCIRLWVDIFSAI-UHFFFAOYSA-N 320.274 3.294 30 40 DGEB C=CCSCC(=O)Nc1ccc2nc(NC(C)=O)sc2c1 58203309 ZUOJWNJSDRWYDF-UHFFFAOYSA-N 321.427 3.112 30 40 DGEB Cc1ccc(OCCCN2C(=O)/C(=N\O)c3cc(C)ccc32)cc1 101101672 OHXFHCIHFHFZAK-ZZEZOPTASA-N 324.380 3.297 30 40 DGEB O=C1C(NC2CC2)=C(Br)C=C[C@H]1c1ccccc1 101051871 TYSPFKDEXFDIOF-LBPRGKRZSA-N 304.187 3.268 30 40 DGEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1 45702831 RPTPBUSRPQDVRV-SFQUDFHCSA-N 305.333 3.062 30 40 DGEB N#Cc1cccc(COC(=O)c2ccc(Br)o2)c1 5506929 SQQCQVGWAXEQJN-UHFFFAOYSA-N 306.115 3.271 30 40 DGEB N#CCCN(Cc1cccnc1)C(=S)NC1CCCCC1 5656027 VBOYGPNMHATGDO-UHFFFAOYSA-N 302.447 3.004 30 40 DGEB N#C[C@H](NC(=O)CSCC(F)(F)F)c1ccc(Cl)cc1 90554740 HMSIHAKFWNREDL-JTQLQIEISA-N 322.739 3.316 30 40 DGEB N#Cc1c(NC(=O)CC2(C(=O)O)CCCC2)sc2c1CCC2 16482401 JMBGTXCQUMKLGV-UHFFFAOYSA-N 318.398 3.082 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCc1ccccc1C 408706840 FTPOBLBZGJLWAF-UHFFFAOYSA-N 318.461 3.478 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@H]2C(=O)c1ccnc2ccc(OC)cc12 3875575 SRFCUPVBYYAMIL-NJSLBKSFSA-N 322.408 3.323 30 40 DGEB biogenic CC(C)c1ccccc1OS(=O)(=O)c1ccc(C#N)cc1 22454974 ZZMMKDAJONQLKZ-UHFFFAOYSA-N 301.367 3.449 30 40 DGEB COc1ccc(-n2cnnc2SCc2cccc(C#N)c2)cc1 40457019 XVKRHKANBRQBGJ-UHFFFAOYSA-N 322.393 3.440 30 40 DGEB COc1ccc(/N=C(\O)[C@H](C)n2cccn2)cc1OC(F)F 32769323 BIVPERJYTJASQQ-VIFPVBQESA-N 311.288 3.342 30 40 DGEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 9262153 MBVDVFVPZGCJRL-DOMZBBRYSA-N 322.755 3.371 30 40 DGEB N#Cc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 3459475 XJCWNPWVTMLLSH-QGZVFWFLSA-N 323.396 3.108 30 40 DGEB N#Cc1ccccc1OCC(=O)Nc1ccccc1OC(F)F 3445183 REKCVRRAJRBGPS-UHFFFAOYSA-N 318.279 3.177 30 40 DGEB Cc1ccc2cccc(NS(=O)(=O)c3cccc(C#N)c3)c2n1 66235485 ZCFLIBOOJQNZNI-UHFFFAOYSA-N 323.377 3.216 30 40 DGEB Cc1ccnc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)c1 5923345 KTYAAYXBMYZUKA-LBPRGKRZSA-N 322.393 3.093 30 40 DGEB COCc1cc(C)n(Cc2c(F)cccc2Cl)c(=O)c1C#N 408603216 FDJAPJVBPKXSDR-UHFFFAOYSA-N 320.751 3.016 30 40 DGEB CC(C)c1cc(N(C)Cc2nnc(-c3cccc(C#N)c3)o2)[nH]n1 72686808 QSNYZEKFDOPNGR-UHFFFAOYSA-N 322.372 3.091 30 40 DGEB CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870197 CLCMOOBJKXERAJ-HNNXBMFYSA-N 323.444 3.240 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)cc1 4529636 DPXSCASCDWIKEX-RBQFCQKASA-N 320.458 3.476 30 40 DGEB CC[C@@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)c1ccccc1 2629498 CVEIKYVEPCJIAA-QGZVFWFLSA-N 322.364 3.234 30 40 DGEB Cc1cc(C)nc(N2NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2)n1 8558895 BQMKCKCLYYILBN-SFHVURJKSA-N 320.396 3.166 30 40 DGEB C[C@H](NC(=O)CO/N=C/c1cccs1)[C@H]1C[C@H]2CC[C@H]1C2 107445647 IEAPLAHGKCBITI-PREOXAJESA-N 306.431 3.040 30 40 DGEB CC1(C)[C@@]2(C(=O)NCCc3ccccc3)CC[C@@]1(C)/C(=N/O)C2 100867668 KQWQDXWTTJWMPS-AQOSXKMFSA-N 314.429 3.392 30 40 DGEB Cc1noc(CN(Cc2cccc(C#N)c2)Cc2ccco2)n1 48301582 PBZIXLQPPAJNGS-UHFFFAOYSA-N 308.341 3.045 30 40 DGEB C=CCN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O 409075652 ZOYFWZKFSMUQLQ-XNTDXEJSSA-N 323.377 3.387 30 40 DGEB COc1ccc(/C=C/C(=O)c2c(C#N)c3n(c2C)CCC3)cc1O 69455253 VEBOSFLNQFLASC-FNORWQNLSA-N 322.364 3.225 30 40 DGEB Cc1ccc(NC(=O)COc2cccc(/C=N\O)c2)cc1Cl 409251737 QLCCKGCLMPZVCH-NVMNQCDNSA-N 318.760 3.474 30 40 DGEB CCOc1cc2c(cc1C=C1C(=O)c3ccccc3C1=O)OCO2 409095620 HWSNHAYHGQRXRM-UHFFFAOYSA-N 322.316 3.277 30 40 DGEB CCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C[C@H](C)C#N 49982220 UATBWSDVGNMNOS-LLVKDONJSA-N 313.323 3.125 30 40 DGEB Cc1ccc(Cn2c(SCC#N)nc3ccccc3c2=O)cc1 4515095 GNAHNCHBKDGCBI-UHFFFAOYSA-N 321.405 3.369 30 40 DGEB C[C@@H](/C(O)=N/C1CCCC1)N1CCN(Cc2ccccc2)CC1 21822274 GDUJMGMGOGAWPE-INIZCTEOSA-N 315.461 3.092 30 40 DGEB N#Cc1ccccc1OCC(=O)N1CCC[C@H]1c1cccs1 21844321 ASSLVWHCVLGQPU-AWEZNQCLSA-N 312.394 3.362 30 40 DGEB Cc1noc(C)c1CC(=O)[C@H](C#N)c1nc2ccccc2s1 41503166 ZFUDVTMXAJXWGS-LBPRGKRZSA-N 311.366 3.320 30 40 DGEB CN(CCOc1ccccc1F)c1snc(Cl)c1C#N 47405283 KSDHYOXAMGBDBF-UHFFFAOYSA-N 311.769 3.322 30 40 DGEB CC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C#N)cc1 27978188 MIWCCVOTCMJYFQ-OAHLLOKOSA-N 324.336 3.083 30 40 DGEB Cc1ccc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)nc1 6107148 JBQHVTLCUNUJAQ-GFCCVEGCSA-N 322.393 3.093 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H]1CC(=O)Nc2ccccc21 75094626 XRYKXRDKBCTTSP-LBPRGKRZSA-N 322.324 3.004 30 40 DGEB O=C1CCCC2=C1C(c1ccccc1O)C1=C(CCCC1=O)N2 409032171 LBPAKGWPWODWTG-UHFFFAOYSA-N 309.365 3.093 30 40 DGEB O/N=C/c1ccc(-c2cccc(I)c2)o1 216872813 ZEEYGCLMQUEFRW-NTUHNPAUSA-N 313.094 3.359 30 40 DGEB CCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)c(C#N)c1 225793572 NISGGOKWPOLAJV-QGZVFWFLSA-N 304.390 3.347 30 40 DGEB C=CCNC(=O)c1ccc(OC)c(COc2cccc(C)c2)c1 224106809 MQNXPLDLDFJTEC-UHFFFAOYSA-N 311.381 3.498 30 40 DGEB Cc1cc(C#N)cc(NCC2(c3ccccc3C)CCOCC2)n1 585705994 RSZRAMWYDXNVCA-UHFFFAOYSA-N 321.424 3.730 30 40 DGEB N#Cc1ccc(-c2ccccc2)nc1SC(=O)c1cnccn1 5395161 HXHQTARHZIESGV-UHFFFAOYSA-N 318.361 3.343 30 40 DGEB C[C@H]1CN/C(=N/c2ccc(/N=C3/NC[C@H](C)S3)cc2)S1 16609637 ZREQRVRTOGQDSB-UWVGGRQHSA-N 306.460 3.111 30 40 DGEB C=CCOc1ccccc1[C@H]1SCC(O)=Nc2n[nH]cc21 20727009 KJFBCTQNXAGZDG-CQSZACIVSA-N 301.371 3.399 30 40 DGEB CCOc1ccc([C@@H]2CCCCC[C@H]2OS(C)(=O)=O)cc1 1725327 RNPDNIBETWPOQL-JKSUJKDBSA-N 312.431 3.478 30 40 DGEB N#Cc1c(Cl)c(Cl)c(Nc2ccccc2F)n2nnnc12 495027 XSIPTSCIFXTHLQ-UHFFFAOYSA-N 323.118 3.185 30 40 DGEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(F)cc2)c1C 108009529 PIUCLNXJHJFDKR-VXLYETTFSA-N 318.421 3.051 30 40 DGEB N#Cc1ccc(N2CC[C@H](N3CCCc4ccccc43)C2=O)cc1 71817751 KLOJDWSSUDEPFL-IBGZPJMESA-N 317.392 3.116 30 40 DGEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1ccc3ccccc3n1)CCO2 107720848 ICOOWDUFQCGIBG-VAMGGRTRSA-N 324.424 3.169 30 40 DGEB C/C(=N/O)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 100570528 XWLDZLKLDBXTSY-ATVHPVEESA-N 316.313 3.251 30 40 DGEB C=CCN1C(=O)/C(=N/Nc2ccc(OC)cc2)c2ccccc21 100322643 DNQOMSMXKOXSQF-LVZFUZTISA-N 307.353 3.044 30 40 DGEB N#Cc1cccc(CS(=O)(=O)/N=C(\O)C2=CCCCCC2)c1 97164124 SJEPYFJFGYSCDE-UHFFFAOYSA-N 318.398 3.235 30 40 DGEB CCOc1ccc(C(=O)N(CC)C[C@H](C)C#N)cc1OCC 58277794 QKBDCYXTAKKRFI-CYBMUJFWSA-N 304.390 3.106 30 40 DGEB C=CCNc1nc2c3c4c(sc3nc(C)n2n1)C[C@H](C)CC4 28444070 IMHXBHBVTKEBDP-SECBINFHSA-N 313.430 3.370 30 40 DGEB Cc1nn(-c2ccc(N/N=C/c3cccs3)nn2)c(C)c1C 13944095 FHKXBINNVVPFIO-CXUHLZMHSA-N 312.402 3.095 30 40 DGEB CCOC(=O)c1c(C)[nH]c(/C(C)=N/Nc2ccccn2)c1C 5638184 BLXYGTDIVONPMM-XDHOZWIPSA-N 300.362 3.039 30 40 DGEB Cc1cc(C(=O)O[C@@H](C)c2cccc(C#N)c2)c2cnn(C)c2n1 97039061 GNKHUEHIQQRFNL-LBPRGKRZSA-N 320.352 3.066 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(O)c(Cl)c1 32459316 MEGKGESLWJEMHJ-UHFFFAOYSA-N 300.745 3.189 30 40 DGEB COc1ccc(Br)c(/C=N/c2ncccc2O)c1O 3034056 UZGCJQJEECPJDX-FRKPEAEDSA-N 323.146 3.015 30 40 DGEB COc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1 344815 BXIQSSYWDJBGQJ-BOPFTXTBSA-N 310.382 3.498 30 40 DGEB C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)CO 13328955 QMKTXDWPIMLEBB-FSGKZVOOSA-N 318.457 3.408 30 40 DGEB biogenic,in-vitro O=C1C(O)=C/C(=N/c2ccc3c(c2)OCCO3)c2ccccc21 100286574 BLLQASMLBLPZRI-RGEXLXHISA-N 307.305 3.217 30 40 DGEB O=[N+]([O-])c1cccc(/N=C/c2cnc(N3CCCC3)s2)c1 100481472 RYMUBHKAUGWGKX-OQLLNIDSSA-N 302.359 3.402 30 40 DGEB N#Cc1c(F)cccc1N1CCC[C@@H](c2nnc3ccccn23)C1 40477530 TZCGWRDJECCUIZ-CYBMUJFWSA-N 321.359 3.124 30 40 DGEB Cc1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 132144 GBOKJAIPVHKOMN-UHFFFAOYSA-N 321.405 3.321 30 40 DGEB N#Cc1ccc(COC(=O)c2ccc(C(F)(F)F)cn2)c(F)c1 32903159 GTEOPSYWNCBVMP-UHFFFAOYSA-N 324.233 3.468 30 40 DGEB N#Cc1cccc(OCCN2CCC[C@H]2c2noc(C3CC3)n2)c1 84374567 GHSVIODZGIXUBO-INIZCTEOSA-N 324.384 3.035 30 40 DGEB CCOc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1 8478184 KAPQBBDXTSPRAQ-UHFFFAOYSA-N 311.337 3.227 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cc([N+](=O)[O-])ccc2F)c1 4177932 XWSMXDUBBJODPB-VIZOYTHASA-N 305.221 3.098 30 40 DGEB C#CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1OC 408590657 HKSDNZUHWXCKKX-FYJGNVAPSA-N 320.348 3.130 30 40 DGEB N#Cc1cccc(OCc2ccoc2C(=O)Nc2ccccn2)c1 71186077 RQXOFZNSIVFWDU-UHFFFAOYSA-N 319.320 3.378 30 40 DGEB Cc1nnc(NCc2cn(CCC#N)nc2-c2ccccc2)s1 97045313 QUQLYYWPNLQDEO-UHFFFAOYSA-N 324.413 3.236 30 40 DGEB CC1=CC(=O)/C(=C\Nc2ccc(C3(C#N)CCCC3)cc2)C(=O)O1 1547201040 RAVFMZOFJKWDLL-LFIBNONCSA-N 322.364 3.347 30 40 DGEB Cc1ccc(NC(=O)COc2ccc(/C=N/O)cc2Cl)cc1 409225905 SNTPOEVGQONRPK-GIJQJNRQSA-N 318.760 3.474 30 40 DGEB CC(C)CC/C(O)=N/S(=O)(=O)c1ccc(C#N)c(Cl)c1 78612381 XWJBUPPQUUJLQO-UHFFFAOYSA-N 314.794 3.293 30 40 DGEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccccc1O 48057091 FLADQPAHTPZATB-CMDGGOBGSA-N 314.337 3.314 30 40 DGEB Cc1ccc(-c2nnc(S)n2/N=C\c2cccc(O)c2)cc1 6032886 WAJMCSPJAZBCOK-YVLHZVERSA-N 310.382 3.130 30 40 DGEB CCN1c2cc(C)c(/C=N/n3cnnc3)cc2C(C)=CC1(C)C 208521677 IIZNNFPYSBFDPF-UFFVCSGVSA-N 309.417 3.491 30 40 DGEB N#CC1(c2ccccc2)CCN(c2ncnc3cnccc23)CC1 1888928855 YMTAVZJHMXKEIA-UHFFFAOYSA-N 315.380 3.087 30 40 DGEB N#Cc1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)cc1 32801392 RWUDWVFOYTZJGB-UHFFFAOYSA-N 306.300 3.135 30 40 DGEB Cc1ccc([S@](=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1 1404369 OFDQKXIWXDVRRQ-HSZRJFAPSA-N 324.405 3.382 30 40 DGEB CC(C)N(Cc1cccnc1)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 58200825 UCPKEFNSDJSOMN-OAHLLOKOSA-N 323.396 3.158 30 40 DGEB N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 3358048 LQAGSLHPNNZDSR-UHFFFAOYSA-N 313.744 3.444 30 40 DGEB CC(C)(C)c1ccc(/C=N/OCC(=O)NCc2ccco2)cc1 3330843 DXFDCCDSZZJZNB-RGVLZGJSSA-N 314.385 3.244 30 40 DGEB NC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCS1 3342785 UGDRPQKXROPZSI-ZZXKWVIFSA-N 311.815 3.057 30 40 DGEB COc1ccccc1-c1nnc(Sc2ccc(C#N)cn2)o1 12765130 LELNVFMSOFOHHH-UHFFFAOYSA-N 310.338 3.163 30 40 DGEB Cc1csc(SCC(=O)N(CCC#N)c2ccccc2)n1 5101604 XRPBDAKNNKTCPN-UHFFFAOYSA-N 317.439 3.491 30 40 DGEB C=CCNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 4948901 GQGUQFVKUKZKJP-UHFFFAOYSA-N 315.373 3.450 30 40 DGEB Cc1ccc(CN(C)[C@@H](C)C(=O)Nc2sccc2C#N)cc1 8533263 SXKMZLRLJADNRQ-ZDUSSCGKSA-N 313.426 3.387 30 40 DGEB CCc1nc([C@H]2CCCN(c3ccc(C#N)cc3F)C2)no1 72300254 XPGNGTAWGMFDFI-LBPRGKRZSA-N 300.337 3.027 30 40 DGEB COc1ccc(OC)c(C[C@@H](C#N)C(=O)Nc2cccc(C)c2)c1 98212453 RTDMCZMPRWOFII-HNNXBMFYSA-N 324.380 3.333 30 40 DGEB Cc1cc2nnc(Sc3nccnc3C#N)n2c2ccccc12 301152113 DODNDDRRPVTYOD-UHFFFAOYSA-N 318.365 3.004 30 40 DGEB CC(C)(C)C(=O)N1CCC(=NOCc2ccc(F)cc2)CC1 71965094 RTZKLEBCYWOVOF-UHFFFAOYSA-N 306.381 3.367 30 40 DGEB N#CCc1cc(Br)cc(I)c1 238055381 KKJLCYOOLSLZBH-UHFFFAOYSA-N 321.943 3.120 30 40 DGEB Cc1cc(C)cc(C[C@H](C)NC(=O)c2cnn(CCC#N)c2C)c1 585129046 WCNUWSXECANTQK-HNNXBMFYSA-N 324.428 3.083 30 40 DGEB COc1ccc2cc(/C(C)=N/NC(=S)NC(C)C)ccc2c1 5119993 MZDKSHLULZDHLU-XDHOZWIPSA-N 315.442 3.445 30 40 DGEB Cn1cc([C@@H](c2ccccc2)[C@H](C#N)[N+](=O)[O-])c2ccccc21 5659915 QCHBCFPZAZKHAC-ZWKOTPCHSA-N 305.337 3.479 30 40 DGEB C/C(=N/O)c1sc(-c2nc(C)c(/C(C)=N\O)s2)nc1C 18086721 CGLXPXSSJZXUCA-DUGOVBPYSA-N 310.404 3.280 30 40 DGEB C=CCn1c(C)nnc1SCC(=O)c1ccc(OCC)cc1 103972261 PPWCHWUVUILGCC-UHFFFAOYSA-N 317.414 3.146 30 40 DGEB COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 12661525 UEZHWVANBSLPDF-UVTDQMKNSA-N 309.321 3.048 30 40 DGEB biogenic N#Cc1ccc(Oc2ccc(C(=O)NCC(F)(F)F)cc2)nc1 68905505 WEWWIIDBEODZKL-UHFFFAOYSA-N 321.258 3.038 30 40 DGEB N#C[C@@H](Cc1ccc2[nH]ccc2c1)C(=O)NCCc1ccccc1 44900504 GSTIOOJKXGTAHK-GOSISDBHSA-N 317.392 3.209 30 40 DGEB COc1cccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)c1 198091827 UGEACKWTWYJLHQ-UHFFFAOYSA-N 317.219 3.118 30 40 DGEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccsc1)C2 96056885 FUPRJKLIKGQBKZ-IRXDYDNUSA-N 307.459 3.322 30 40 DGEB CCOCCCNc1oc(-c2ccccc2OC)nc1C#N 585152397 ZHGCDBBTEVOTGX-UHFFFAOYSA-N 301.346 3.060 30 40 DGEB Cn1cc([C@H](c2ccccc2)[C@H](C#N)[N+](=O)[O-])c2ccccc21 5659918 QCHBCFPZAZKHAC-ROUUACIJSA-N 305.337 3.479 30 40 DGEB CCCCN(C[C@H](O)COc1ccc(C#N)cc1)[C@H](C)CC 102324928 DFLIOLBUTSRIFA-WBVHZDCISA-N 304.434 3.199 30 40 DGEB N#C[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(O)c1 61718769 CRVLBOWKXHXSJY-GFCCVEGCSA-N 305.337 3.194 30 40 DGEB COc1cccc(-n2c(C)cc(C(=O)NC3(C#N)CCC3)c2C)c1 63476867 JNUOJSLPQUCJLA-UHFFFAOYSA-N 323.396 3.279 30 40 DGEB C=CCN1CCC(NCc2ccc(OC)c(OC)c2Cl)CC1 71885901 NTWRAENCOJLRQO-UHFFFAOYSA-N 324.852 3.097 30 40 DGEB C[C@H](Sc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NC1CC1 95997463 YLMCRJCKFCBTGR-QMMMGPOBSA-N 314.332 3.336 30 40 DGEB CC[C@H](CC#N)NC(=O)Nc1cccc(OC(F)(F)F)c1 95942599 AZFUZBQFZPGTHY-SECBINFHSA-N 301.268 3.399 30 40 DGEB C[C@]1(C(=O)Nc2ccc(C#N)cc2)CC(c2ccccc2F)=NO1 96192492 UDAHBLKTQBDEKN-GOSISDBHSA-N 323.327 3.219 30 40 DGEB COc1ccc2c(OC)ccc(B3OC(C)(C)C(C)(C)O3)c2c1 584661656 NQAWLFPCYVDFES-UHFFFAOYSA-N 314.190 3.156 30 40 DGEB N#Cc1cccc(C(=O)N2CCc3sc(Cl)cc3C2)c1 575615419 FBVFRUHFBDTAIS-UHFFFAOYSA-N 302.786 3.472 30 40 DGEB N#Cc1c(F)cccc1NC1CCN(C(=O)c2ccoc2)CC1 24207025 DXJYYDCXXADAQS-UHFFFAOYSA-N 313.332 3.007 30 40 DGEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(O)cc1 9017 JDWRXEQNEOUDRB-PQFHHTBUSA-N 322.364 3.077 30 40 DGEB COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O 4478683 WWJKCKWDKHRFIB-MFOYZWKCSA-N 312.321 3.329 30 40 DGEB biogenic CCOc1ccc(N2C(C)=NC(=O)/C2=N\Nc2ccccc2)cc1 13523695 HNRBQAWSAGODRG-HEHNFIMWSA-N 322.368 3.276 30 40 DGEB Cc1c(C(=O)OC(C)C)sc(NC(=O)c2ccco2)c1C#N 2748292 YDEDLBRKJNVOHP-UHFFFAOYSA-N 318.354 3.339 30 40 DGEB CC1=C[C@H]2OC(C(=O)c3ccc(Cl)cc3)=C(C)[C@@H]2C(=O)O1 27526331 LBRXSYUTGWFFDB-OLZOCXBDSA-N 304.729 3.272 30 40 DGEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccco2)C1=O 4648643 ROBSKVRFSDRCIM-RIYZIHGNSA-N 310.334 3.388 30 40 DGEB CC(=O)c1ccc(N2CCN(c3cccc(F)c3C#N)CC2)cc1 7902968 OZSAPQYJIQXHRR-UHFFFAOYSA-N 323.371 3.227 30 40 DGEB O=[N+]([O-])c1ccc(/C(O)=N/c2nnc(-c3ccco3)s2)cc1 17015879 HBFVOQKJABWFDE-UHFFFAOYSA-N 316.298 3.343 30 40 DGEB CS(=O)(=O)c1ccccc1SCc1ccc(C#N)cc1 96410930 POHYVAKPCXQDLZ-UHFFFAOYSA-N 303.408 3.254 30 40 DGEB COc1ccc(C/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC 17158205 BFXMANAHHNMNSM-YVLHZVERSA-N 315.329 3.252 30 40 DGEB CN(C)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1 51319006 OKNSSNNHRPPDOF-UHFFFAOYSA-N 318.380 3.218 30 40 DGEB N#Cc1cc(C(=O)c2ccccc2O)cn(C2CCCCC2)c1=O 3277933 MRQPLMHVWBPQMW-UHFFFAOYSA-N 322.364 3.162 30 40 DGEB C[C@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N 12797158 GBSSVCRAIKIJOR-SCLBCKFNSA-N 305.381 3.162 30 40 DGEB COc1cc(OC)c(C(=O)/C=C/c2csnn2)cc1Cl 45745726 WGBRDGHDDNQCNU-ONEGZZNKSA-N 310.762 3.105 30 40 DGEB N#CCOc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O 13769752 DDRWMLSRNTYKTH-SXGWCWSVSA-N 322.276 3.113 30 40 DGEB C[C@H](NC(=O)[C@@H](C)Oc1cccc(C#N)c1)c1ccc(F)cc1 6401605 DXINPIHPOSGWMS-QWHCGFSZSA-N 312.344 3.342 30 40 DGEB N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccco1 5648568 QJLDLTHYQGJTQG-MFKMUULPSA-N 306.277 3.027 30 40 DGEB Cc1ccccc1[C@@H](C#N)NC(=O)COc1ccc(F)cc1F 66406106 FABYOODSZLFVLZ-OAHLLOKOSA-N 316.307 3.033 30 40 DGEB CCN(C)Cc1cccc(CNc2nnc(C)c(C)c2C#N)c1 71827961 CGNOWDWEIHUCGU-UHFFFAOYSA-N 309.417 3.029 30 40 DGEB N#Cc1cccc(OCCN2CCC[C@@H]2c2noc(C3CC3)n2)c1 84374566 GHSVIODZGIXUBO-MRXNPFEDSA-N 324.384 3.035 30 40 DGEB C[C@@H](Cc1ccccc1C(F)(F)F)Nc1cc(C#N)ncn1 569887599 UUGCQWPAGLZOIY-JTQLQIEISA-N 306.291 3.410 30 40 DGEB N#Cc1ccc(N2CCC(OCCOc3ccccc3)CC2)cn1 97227414 ZWYOVERDENEERI-UHFFFAOYSA-N 323.396 3.018 30 40 DGEB C=CCOCc1ncn2c1CN(Cc1cccs1)CCC2 96058989 CNPXURCCNLQGON-UHFFFAOYSA-N 303.431 3.053 30 40 DGEB N#Cc1nn(-c2ccc(Cl)cc2)nc1N1CCCCCC1 256049216 YXMMOBZFMORCNL-UHFFFAOYSA-N 301.781 3.173 30 40 DGEB C[C@H]1C=C(B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 1083817520 JXVCZWHPCYTOFH-NSHDSACASA-N 309.215 3.183 30 40 DGEB C[C@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@H](O)CC[C@@]43C)[C@H]1CCC2=O 245239580 KPRGOTLNGIBVFL-XFRGTPKLSA-N 302.414 3.058 30 40 DGEB in-vitro Cc1csc(SCCC(=O)Nc2ccccc2C#N)n1 22147292 QCYWJBVDFMLLBH-UHFFFAOYSA-N 303.412 3.444 30 40 DGEB N#Cc1cnc(N2CC(n3cnc4ccccc43)C2)c(Cl)c1 1775974350 YHYWEKAKFOQHHA-UHFFFAOYSA-N 309.760 3.018 30 40 DGEB CCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 570374 YGYXYMIZEAYGLE-VIFPVBQESA-N 321.471 3.358 30 40 DGEB Cc1nc(C2CCCC2)sc1C(=O)N[C@@]1(C#N)CCSC1 79860942 KNKJNAUCWGGTCR-OAHLLOKOSA-N 321.471 3.238 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(F)c2)n1 1471221 IHJHZXADIOJMHO-UHFFFAOYSA-N 315.373 3.440 30 40 DGEB CCN(C[C@@H]1CCCO1)C(=O)Nc1cc(C#N)cn1C(C)(C)C 171152711 TWEGDYPGGOMONE-AWEZNQCLSA-N 318.421 3.148 30 40 DGEB C[C@@H](Nc1ccc(Cl)cc1Cl)/C(O)=N/c1ncn[nH]1 95351068 PJJIDHRJTWZXSP-ZCFIWIBFSA-N 300.149 3.200 30 40 DGEB Cc1nc(C/C(N)=N/OCc2cccc3cccnc23)cs1 63456843 BKDPRFSBWSGDTO-UHFFFAOYSA-N 312.398 3.031 30 40 DGEB Cc1csc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)n1 7196013 ZHUCASYJMSFYEB-LLVKDONJSA-N 309.460 3.275 30 40 DGEB N#Cc1ccc(CNCCc2ccn(-c3ccccc3)n2)cc1 78394218 PRWQOBAKVWYUIP-UHFFFAOYSA-N 302.381 3.076 30 40 DGEB COc1cccc(C(=O)c2c(N)c(C#N)cn2-c2ccccc2)c1 96193762 YAQYARYJDHIBBZ-UHFFFAOYSA-N 317.348 3.171 30 40 DGEB N=C(/N=C/C=C/c1ccccc1)Nc1nc(O)c2ccccc2n1 18120064 SIGSKMFMRNKBEX-XCHVBMRISA-N 317.352 3.466 30 40 DGEB Cc1nc(C#N)c(C(F)(F)F)c(C(F)(F)C(F)(F)F)n1 100228386 JXGUZNZAVMJLQC-UHFFFAOYSA-N 305.128 3.330 30 40 DGEB N#C[C@H](C(=O)c1cc2c(nc3sccn32)s1)c1ccccn1 41492384 SHROSHMASQFYIZ-VIFPVBQESA-N 324.390 3.496 30 40 DGEB C[C@@H](c1ccccn1)N(C(=O)COc1ccc(C#N)cc1)C1CC1 47177660 RDFHFJRVPNMDAV-AWEZNQCLSA-N 321.380 3.084 30 40 DGEB Cc1ccccc1-n1nnnc1SCc1ccc(C#N)cc1 8707486 SIQYGTUATTXEIR-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB N#Cc1ccc(C(=O)OCCOc2ccccc2Cl)cc1 3474209 JXAAHKNBOGQACZ-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB CC(C)Cn1c(SCC#N)nc2ccc(Cl)cc2c1=O 9091547 XZAILTIWWFFYPF-UHFFFAOYSA-N 307.806 3.322 30 40 DGEB CCN(Cc1cccs1)[C@@H](C)C(=O)Nc1ccccc1C#N 7613948 AXYDVEIFFHJNJZ-ZDUSSCGKSA-N 313.426 3.469 30 40 DGEB N#Cc1ccc(CNc2ncc([N+](=O)[O-])cc2Cl)c(F)c1 72290374 DSMNCFACTGOXCS-UHFFFAOYSA-N 306.684 3.266 30 40 DGEB COC(=O)c1c(CO/N=C(/C)c2ccccc2)cccc1OC 35973472 ZNUJFSIOCAIPDW-UYRXBGFRSA-N 313.353 3.423 30 40 DGEB Cn1nc2c(c1C/N=C(/O)c1cccc3cc[nH]c13)CCCC2 329736132 LGEDTWDEWJCTKC-UHFFFAOYSA-N 308.385 3.285 30 40 DGEB CC1(C)OB(c2csc(-c3cc(F)cc(F)c3)n2)OC1(C)C 198091894 ZKWDCHXNHLIIQN-UHFFFAOYSA-N 323.173 3.388 30 40 DGEB Cc1nn(-c2ccccn2)c(C)c1/C=C/c1ccncc1C#N 390834740 VSVICJRMFFRJGI-VOTSOKGWSA-N 301.353 3.321 30 40 DGEB N#Cc1cccc(CS(=O)(=O)c2ccc3ccccc3n2)c1 78758119 PIARQIFBRGMRND-UHFFFAOYSA-N 308.362 3.080 30 40 DGEB Cc1nc(CN(CCC#N)Cc2ccco2)nc2ccccc12 78993204 SPDMRQVCOFPKTE-UHFFFAOYSA-N 306.369 3.447 30 40 DGEB COc1cc(C#N)ccc1OCc1nnc(-c2cccs2)o1 19015961 WVBJSXPPOJYLNH-UHFFFAOYSA-N 313.338 3.257 30 40 DGEB COc1cccc(N(C=O)/C=C2\Sc3ccccc3C2=O)c1 4679214 BFLQZQGRMNLNQK-YBEGLDIGSA-N 311.362 3.488 30 40 DGEB CN(CCC#N)Cc1cc(Br)cc2cccnc12 95413939 NYNVSIAKZQLRGK-UHFFFAOYSA-N 304.191 3.343 30 40 DGEB Oc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409039060 WDKYPBYUIRMXJC-DVZOWYKESA-N 304.165 3.106 30 40 DGEB C#Cc1cccc(NC(=O)N2CC[C@H](CN3CCCCC3)C2)c1 97101084 XUBCJQUELVIHIN-QGZVFWFLSA-N 311.429 3.008 30 40 DGEB C=C(C)CN1CCC(N[C@@H](C)c2ccc([N+](=O)[O-])cc2)CC1 96477250 IUEGMKJBBSWVPH-AWEZNQCLSA-N 303.406 3.286 30 40 DGEB CC1(C)OB(c2cnc(Cl)c(Cl)c2Cl)OC1(C)C 642814445 IXVGBWPWDNVSLR-UHFFFAOYSA-N 308.401 3.341 30 40 DGEB CC1=C/C(=N\C(=O)c2cccc([N+](=O)[O-])c2)C(C(C)C)=CC1=O 5523698 FXVWTKRIAMSLOQ-OBGWFSINSA-N 312.325 3.287 30 40 DGEB COc1ccc(C(=O)/C=C\c2ccc(OC)c(O)c2)c(O)c1 33376564 PXZWGNIMAQEYSE-CLTKARDFSA-N 300.310 3.011 30 40 DGEB COc1c(/C=C/C(=O)c2ccccc2)cc2c(c1OC)OCO2 15109927 WHCZLRKVYMTFQX-CMDGGOBGSA-N 312.321 3.329 30 40 DGEB CCC(C)(C)NC(=O)CCCOc1ccc(C#N)cc1OC 40107323 XLRQBYCMNITVCL-UHFFFAOYSA-N 304.390 3.031 30 40 DGEB C=CCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N 20365468 LNRWWJJXODNBCX-UHFFFAOYSA-N 307.353 3.395 30 40 DGEB COc1ccc([C@H]2C=C(c3ccccc3)NC(=O)[C@H]2C#N)cc1 31839 DQGRVONWERQDFW-SJORKVTESA-N 304.349 3.089 30 40 DGEB CCCCCc1cc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1673111 OVAYBUPNWIXSPM-UHFFFAOYSA-N 313.377 3.498 30 40 DGEB O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1cccc(O)c1 33408700 ODSUGXAMPGGJFT-GDNBJRDFSA-N 310.378 3.152 30 40 DGEB C=CCNc1nc(-c2cc(C)n(CCC(=O)OC)c2C)cs1 7843392 UPXVMMIBMUYXHC-UHFFFAOYSA-N 319.430 3.389 30 40 DGEB O=C1N/C(=N\N=C\c2ccccc2F)S[C@@H]1c1ccccc1 59474393 OUEIYSRKFNGQOQ-YFEUJDIGSA-N 313.357 3.120 30 40 DGEB Cc1cc(NC(=O)CCn2ccc3ccccc32)n(CCC#N)n1 58278476 JEFICXCJUHZFHI-UHFFFAOYSA-N 321.384 3.089 30 40 DGEB Cc1nc(C2(NCc3cc(C#N)ccc3F)CCCCC2)no1 71826831 BKKXONVFEXDRDG-UHFFFAOYSA-N 314.364 3.338 30 40 DGEB CCOc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1CC#N 2428133 OPIRVTSKGXCTKJ-BHIYHBOVSA-N 314.429 3.277 30 40 DGEB N#Cc1cccc(CNC2CCN(Cc3ccccc3F)CC2)c1 48750895 HRRFREBPBHRWRX-UHFFFAOYSA-N 323.415 3.452 30 40 DGEB N#Cc1cccc(NCC(=O)Nc2ccccc2OC(F)F)c1 7974294 LDFAMELRQPSUBM-UHFFFAOYSA-N 317.295 3.210 30 40 DGEB CO[C@H](/C(O)=N/c1nc(-c2ccc(C)o2)n[nH]1)c1ccccc1 97049102 VSYILJVOHZJKST-ZDUSSCGKSA-N 312.329 3.349 30 40 DGEB N#CCNC(=O)c1cc([N+](=O)[O-])ccc1SC1CCCCC1 95991887 UEOJGPVGICFWOX-UHFFFAOYSA-N 319.386 3.273 30 40 DGEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2ccc(F)cc2)C1 225866270 BBKGQJKIEXODEG-CYBMUJFWSA-N 312.392 3.366 30 40 DGEB Cc1ccccc1/C=C\C(=O)c1cccc(NS(C)(=O)=O)c1 75149031 ZYIWERXIUUAWLG-KHPPLWFESA-N 315.394 3.263 30 40 DGEB N#Cc1cc(F)ccc1N1CCC[C@H](c2nncn2C2CC2)C1 91627550 GDIBFAFSSKHLNQ-LBPRGKRZSA-N 311.364 3.008 30 40 DGEB N#CCC[C@@H](C#N)COc1ccccc1C(=O)NC1CCCC1 95439100 HAIJHOLXOVVAPV-AWEZNQCLSA-N 311.385 3.181 30 40 DGEB N#Cc1ccc(NCC(=O)N2[C@H]3CCC[C@H]2CC(F)(F)C3)cc1 585090598 VFLQJUKPWYDAKR-GJZGRUSLSA-N 319.355 3.149 30 40 DGEB FC(F)(F)c1nnc(S)n1N=Cc1ccc(Cl)cc1 252426458 CDCHVVURHZRQBL-UHFFFAOYSA-N 306.700 3.121 30 40 DGEB COc1ccc(CC/N=C/c2ccc3c(c2)OCO3)cc1OC 2163407 OWMHWZRUJSXTMF-YBFXNURJSA-N 313.353 3.094 30 40 DGEB COc1ncnc2c1N=C1C(=C(Cl)CC(C)(C)[C@H]1C=O)S2 12390667 FKWGLRYQHOXROT-ZETCQYMHSA-N 323.805 3.359 30 40 DGEB CCn1c(=S)n(CN(CCC#N)CCC#N)c2ccccc21 12543172 YBNPSYLORRUCLJ-UHFFFAOYSA-N 313.430 3.279 30 40 DGEB O=C1C=C(NCCc2cnc[nH]2)C[C@@H](c2ccccc2Cl)C1 100233677 ZAGAVSCPMWXEAJ-GFCCVEGCSA-N 315.804 3.226 30 40 DGEB CCCCCCCCCCCC1[C@@H](C#N)C(=O)NC(=O)[C@@H]1C#N 1573101 FGDADJYVAJLZLT-HZPDHXFCSA-N 317.433 3.459 30 40 DGEB COCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 71795517 JUGAVZVYIGNPQS-SNVBAGLBSA-N 306.431 3.356 30 40 DGEB N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCOCC1 534859 UPEGRLZFNBHGIN-UHFFFAOYSA-N 319.364 3.127 30 40 DGEB C#Cc1cccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)c1 24832112 OMAATRLIOOQKQH-UHFFFAOYSA-N 301.349 3.480 30 40 DGEB CCOc1ccc(C(=O)NCC#Cc2ccccc2)cc1OCC 25071765 HUMZOBVVNZBYJW-UHFFFAOYSA-N 323.392 3.266 30 40 DGEB C[C@@H](NC(=O)CN(CCC#N)[C@H](C)C1CC1)c1ccc(F)cc1 106671052 RVKOFZSZVBQTHW-ZIAGYGMSSA-N 317.408 3.017 30 40 DGEB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC#N 49705713 OPIRVTSKGXCTKJ-UHOSZYNNSA-N 314.429 3.277 30 40 DGEB C/C(=N\Nc1ccc2nncn2n1)c1ccc(Cl)c(Cl)c1 4899346 XCDIBYRKFJKXPD-CAOOACKPSA-N 321.171 3.267 30 40 DGEB CC(C)(C)c1nc(CC(=O)N[C@H](C#N)c2ccsc2)cs1 71847767 REAJKTYYVVWDCR-GFCCVEGCSA-N 319.455 3.426 30 40 DGEB C=CCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1 3847036 IHZRUKUYTGSODD-UHFFFAOYSA-N 322.411 3.076 30 40 DGEB biogenic C=CCOc1cc(C(=O)Nc2cc(C)nn2C)cc2occc12 72240215 YIHHLZPGVLTSDM-UHFFFAOYSA-N 311.341 3.292 30 40 DGEB N#Cc1cc(N)c(Oc2ccc(F)cc2)n1C[C@H]1CCCO1 225882842 XHTDHSKHHJGMCU-CQSZACIVSA-N 301.321 3.052 30 40 DGEB CCOc1ccc(NC(=O)C2(OCC)CCCC2)cc1C#N 225828871 VOACKEGBFCJUHU-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB Cc1nnc(SCCCCn2ccnc2C)c(C#N)c1C 97237202 SCQKPPCQOFEELG-UHFFFAOYSA-N 301.419 3.043 30 40 DGEB N/C(S)=N/N=C/c1ccccc1OCc1ccccc1Cl 6132937 KCMNYOOSKXJNAV-GIJQJNRQSA-N 319.817 3.497 30 40 DGEB N=C1C(c2nc3ccccc3s2)=C(O)CN1/N=C/c1ccco1 102723593 ANCJXLYYJHZRBE-UCTOFYTJSA-N 324.365 3.485 30 40 DGEB Cc1ccc([C@@H]2OCCC[C@H]2CNc2nccnc2C#N)cc1 78677997 FORDXUGXDOYJIL-RDJZCZTQSA-N 308.385 3.237 30 40 DGEB CCc1cc(C#N)c(NC(=O)COc2cccc(OC)c2)s1 79262737 YNRLWGICPIIOMG-UHFFFAOYSA-N 316.382 3.208 30 40 DGEB CCc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1 10339517 JLZRCYWWNXKTTN-ZMZPIMSZSA-N 322.412 3.417 30 40 DGEB CCC[C@@H]1C[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CCO1 108386115 BSMDQUDWEZHAKJ-AXAPSJFSSA-N 322.355 3.241 30 40 DGEB Cc1nc2cc(C(=O)N(CC#N)Cc3ccccc3)ccc2n1C 69379538 MOBWYVXRGSMNHK-UHFFFAOYSA-N 318.380 3.048 30 40 DGEB CCCOc1ccc(NC(=O)C2(OC)CCCC2)cc1C#N 225804186 AWTATVYZQBMQRH-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB COc1cccnc1N=C(O)[C@H](C)Cn1ncc2ccccc21 330032454 NHWQEBWEAMBRLP-GFCCVEGCSA-N 310.357 3.364 30 40 DGEB C=C(C)C[C@@H](C)C(=O)N1CC2(CC(OC)(OC)C2)[C@@H]1C(C)C 585126980 MRBYUCIMEPHRLY-CABCVRRESA-N 309.450 3.225 30 40 DGEB NCCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083811080 UOZBZEHRVLIKBI-UHFFFAOYSA-N 307.156 3.025 30 40 DGEB O=C(/C(=C/c1ccccc1)CN1CCOCC1)c1ccccc1 16973506 WCUCOUIXGLDSNO-XDJHFCHBSA-N 307.393 3.285 30 40 DGEB COC(=O)c1sccc1-c1ccc(C=C(C(C)=O)C(C)=O)o1 3028888 DCIMVCDFGROIMA-UHFFFAOYSA-N 318.350 3.356 30 40 DGEB C=CCNC(=S)N1N=C(c2ccco2)C[C@H]1c1ccco1 4666116 INVLZDYWQVZOCB-LBPRGKRZSA-N 301.371 3.084 30 40 DGEB Cc1snc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N 5378214 JLPANVCLWIEYAG-UHFFFAOYSA-N 319.367 3.206 30 40 DGEB CCOC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1 5603823 WGGLQAYGTLGRHP-UHFFFAOYSA-N 318.402 3.317 30 40 DGEB N#Cc1ccc(NC(=O)CC2(CC(=O)O)CCCCC2)cc1 6590093 YRECTDAOZBLOML-UHFFFAOYSA-N 300.358 3.312 30 40 DGEB C=CCn1c(S[C@H](C)C#N)nnc1-c1ccc(OC)cc1 6945801 IITPRIPIKLJBQZ-LLVKDONJSA-N 300.387 3.144 30 40 DGEB C/C(=N\Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(F)cc1 12846545 VTCRRKNZZMZUCJ-CXUHLZMHSA-N 319.248 3.445 30 40 DGEB O=C(CCC(=O)[C@H]1CCC/C1=N\O)Nc1ccc(Cl)cc1 16953195 RAOXRHLIHPVNKW-DHPZXVACSA-N 308.765 3.258 30 40 DGEB Cc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cn1 25029315 WOWHPSJOOYCJLB-UHFFFAOYSA-N 318.298 3.190 30 40 DGEB CCn1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1 35655636 ZBNRNJVSPAVAFA-UHFFFAOYSA-N 306.181 3.227 30 40 DGEB CC(C)N(C)Cc1ccccc1CNC(=O)c1cccc(C#N)c1 36392176 GEYIHXAXZRNXPR-UHFFFAOYSA-N 321.424 3.328 30 40 DGEB O=C(O)CCOc1cccc(/C=C/C(=O)c2cccc(O)c2)c1 58356784 BEQGJWHLOSWMAR-BQYQJAHWSA-N 312.321 3.142 30 40 DGEB CCN(CCC#N)C(=O)CSc1ccc(C#N)cc1Cl 95437146 ADZLKPLVGTYDIN-UHFFFAOYSA-N 307.806 3.066 30 40 DGEB CC(=O)NCCCSc1ccc(C#N)c(C(F)(F)F)c1 97082328 WYYZGTBWLWYJJO-UHFFFAOYSA-N 302.321 3.195 30 40 DGEB COc1ccc(/C(O)=C/C(=O)c2ccccc2O)cc1OC 103643047 TUFUMNLULCIVHB-UVTDQMKNSA-N 300.310 3.191 30 40 DGEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3ccc(OC)cc3)C2)C1 107730534 MBNSOHNQAKKGER-RTBURBONSA-N 317.429 3.021 30 40 DGEB C=CCCC[C@@H](C)NC(=O)N1CCOC[C@@H]1c1nc(C)cs1 190346235 KADSEVBNTLOREX-TZMCWYRMSA-N 323.462 3.279 30 40 DGEB CCCCCCCCNC(=O)C(=O)NCc1ccc(CC)cc1 408707324 MZKQRXJAMDQBKQ-UHFFFAOYSA-N 318.461 3.342 30 40 DGEB COC(=O)c1ccccc1Sc1nc2sccn2c1C#N 3029517 VVPMWNQZUNSQEK-UHFFFAOYSA-N 315.379 3.205 30 40 DGEB CO/N=C\[C@@H](/C=C/c1ccccc1)S(=O)(=O)c1ccccc1 5209538 PMRDGKPDLJOTED-AFZMPWHLSA-N 315.394 3.175 30 40 DGEB COc1ccccc1/C=N\n1c(S)nnc1-c1ccc(C)cc1 6032901 GZISAVIYTQVALT-WQRHYEAKSA-N 324.409 3.433 30 40 DGEB C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(Cl)c1 14607496 ISGUIRKKSYLEQH-RFAUZJTJSA-N 314.776 3.200 30 40 DGEB O=[N+]([O-])c1ccccc1/C=N\Nc1nc2c(s1)CCCC2 16771210 YKHGYSLIMUMDHE-DHDCSXOGSA-N 302.359 3.376 30 40 DGEB COc1cc(OC)c(C(=O)/C=C\c2ccccc2)c(O)c1OC 17148433 OCGIXADHTXAPKN-KTKRTIGZSA-N 314.337 3.314 30 40 DGEB COc1cccc(C[C@H](C#N)C(=O)Nc2ccccc2OC)c1 57524836 BYYMAJSTPONFRX-CQSZACIVSA-N 310.353 3.025 30 40 DGEB Cc1cccc(C)c1OCCSc1nc(N)c(C#N)cc1C#N 60582982 DJKBLLMZTWJHAL-UHFFFAOYSA-N 324.409 3.195 30 40 DGEB O/C(COc1ccccc1OCc1ccccc1)=N\c1ncn[nH]1 70040259 BVTYFIXBBBPHCL-UHFFFAOYSA-N 324.340 3.051 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1ccc(Cl)cc1 78657826 BJTRSQNTXNMURA-RYUDHWBXSA-N 301.795 3.138 30 40 DGEB Cc1cc(N(C)[C@@H](C)CC#N)n2c(nc3ccccc32)c1C#N 80760258 HULVDYUPRRNELN-ZDUSSCGKSA-N 303.369 3.406 30 40 DGEB CCNC(=O)COc1ccc(/C=C2/Cc3ccccc3C2=O)cc1 96401027 VGQAETWGUAHXHQ-WJDWOHSUSA-N 321.376 3.024 30 40 DGEB N#Cc1cc(C(=O)Oc2ccc(OCc3ccncc3)cc2)c[nH]1 97048957 JCJMPBJDHNQZPZ-UHFFFAOYSA-N 319.320 3.080 30 40 DGEB CC[C@@H]1COCCN1C(=O)Nc1ccc(C(C)(C)C#N)cc1 76069556 FLZWEOKWRDFDSR-OAHLLOKOSA-N 301.390 3.130 30 40 DGEB N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)N3C2CC2)cc1 1377507 JHJBZXQUIXRCFI-QZTJIDSGSA-N 324.428 3.228 30 40 DGEB CC(C)c1ccccc1NS(=O)(=O)c1cccc(C#N)c1 7056185 OBBJNBDEDFIDKN-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB C[C@](C#N)(NC(=O)CSc1c(F)cc(F)cc1F)C1CC1 54476426 VTEOZMRXCPGSQH-CQSZACIVSA-N 314.332 3.004 30 40 DGEB C=CCSc1ccccc1NS(=O)(=O)c1c(C)n[nH]c1C 12548422 LUMRLXYQYXQSOU-UHFFFAOYSA-N 323.443 3.105 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)N[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 103053937 LJOGKLAHLJHLSA-IETPZCKNSA-N 312.413 3.266 30 40 DGEB COc1cc(N)c(Cl)cc1C(=O)OCc1cccc(C#N)c1 10551142 JCIXDIQKQKFYBH-UHFFFAOYSA-N 316.744 3.159 30 40 DGEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc([N+](=O)[O-])c1O 5577234 MLOSUNHSMITLQB-REZTVBANSA-N 315.285 3.141 30 40 DGEB N#Cc1cccnc1SCC(=O)NCc1ccccc1Cl 7051463 ZMKNVFUQEYJWPO-UHFFFAOYSA-N 317.801 3.015 30 40 DGEB Oc1ccccc1/N=C\c1ccc(N2CCOCC2)c(F)c1 409133156 MSUZNLNCGAEZCV-UNOMPAQXSA-N 300.333 3.119 30 40 DGEB CCOC(=O)COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 78325845 LIXGCOWXGWGUEG-LFIBNONCSA-N 322.360 3.451 30 40 DGEB N#Cc1ccc(F)c(CN2CCC[C@H]2c2noc(C3CC3)n2)c1 76047585 VCCJREQFVSYUCE-HNNXBMFYSA-N 312.348 3.295 30 40 DGEB CN(C)[C@@H](CNC(=O)Nc1ccc(CC#N)cc1)c1ccccc1 78248270 JUUJZLWPVWYDAN-SFHVURJKSA-N 322.412 3.177 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(NCc2cccc(C(N)=O)c2)c1 97163539 MKYXTXPFXTUAAG-UHFFFAOYSA-N 319.286 3.288 30 40 DGEB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C#N)c(C)c1 383842 YPUBETCPOIUULH-UHFFFAOYSA-N 300.383 3.284 30 40 DGEB NC(=O)c1cccc(/N=C/c2ccc(Br)cc2)c1 244795 KYQMHUGHXTZYDR-RQZCQDPDSA-N 303.159 3.299 30 40 DGEB CC[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2772320 OPOUFVDEDCYCJL-BYPYZUCNSA-N 319.167 3.369 30 40 DGEB COCCNc1oc(Cc2cccc3ccccc23)nc1C#N 4167972 UDRTZALKWVTRKN-UHFFFAOYSA-N 307.353 3.349 30 40 DGEB COCC/N=C(\S)N/N=C(\C)c1ccc(Cl)c(Cl)c1 13684048 FBEUXTNGJCXXLK-LZYBPNLTSA-N 320.245 3.239 30 40 DGEB C=CCOc1ccc(C(=O)Nc2nnc(SCC)s2)cc1 30604696 KHHGVXASPVNCRX-UHFFFAOYSA-N 321.427 3.467 30 40 DGEB N#Cc1cccc(NC(=O)NCc2ccccc2N2CCCC2)c1 40158443 PAPGJQLCHGIHND-UHFFFAOYSA-N 320.396 3.480 30 40 DGEB Cc1cc(NC(=O)Cn2c(C)cc3ccccc32)n(CCC#N)n1 58328344 ZAZXRABPBHKAOU-UHFFFAOYSA-N 321.384 3.007 30 40 DGEB Cc1nc2ccccc2c(C)c1CC(=O)N(C)C1(C#N)CCC1 66321304 BOBNKGPBNAIYAI-UHFFFAOYSA-N 307.397 3.299 30 40 DGEB C[C@@H](O/N=C(/N)c1cccs1)C(=O)Nc1ccc(Cl)cc1 67768994 SVYVIQLFXJRHIL-SECBINFHSA-N 323.805 3.066 30 40 DGEB CCN(Cc1nc(-c2ccc(C)c(F)c2)no1)C[C@H](C)C#N 71828205 SHMBFZUAECIQSJ-LLVKDONJSA-N 302.353 3.166 30 40 DGEB C=C(C)CN(CC)C(=O)CNc1cc(NC(C)=O)ccc1Cl 71896911 ZDICTVATCXWAFT-UHFFFAOYSA-N 323.824 3.135 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)C[C@H](c1ccccc1)C(F)(F)F 78411409 DJFLBWZXVATDCD-LLVKDONJSA-N 323.336 3.417 30 40 DGEB N#Cc1ccc(N2CCCCC[C@H]2C[C@H](O)c2ccco2)nc1 84429506 ZACCYULIGKKCSL-HOTGVXAUSA-N 311.385 3.419 30 40 DGEB C[C@@H]1C[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CCO1 95463813 UUYMCORNRFIJQZ-IJLUTSLNSA-N 300.383 3.288 30 40 DGEB Cn1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)n1 95466566 AUKIQEMPSRLPDM-UHFFFAOYSA-N 317.348 3.316 30 40 DGEB N#CCCN(CC(F)(F)F)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 96444430 LKFBYKFMRZWVFQ-OLZOCXBDSA-N 314.282 3.234 30 40 DGEB CCN1C(=O)CS/C1=N/c1ccc(N2CCCCC2)cc1 96447796 NNCNLIOTGDOHPA-WUKNDPDISA-N 303.431 3.260 30 40 DGEB CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1ccccc1C#N 100863136 GXXCTPUYKMGQEF-HEHNFIMWSA-N 317.352 3.057 30 40 DGEB N#Cc1ccccc1OC1CCC(NC(=O)C2[C@@H]3CCC[C@@H]23)CC1 101465924 CMSQWKJEWRUREX-BHUNQDJPSA-N 324.424 3.411 30 40 DGEB C[C@@H]1CCc2c(sc(N(C)C(=O)C(F)(F)F)c2C#N)C1 226306967 YUQUSXNZIJZLKT-SSDOTTSWSA-N 302.321 3.270 30 40 DGEB Cc1c(C(=O)NCc2ccco2)oc2c1/C(=N/O)CC(C)(C)C2 5323360 FVBRZQIMOACBKF-XDHOZWIPSA-N 316.357 3.262 30 40 DGEB N#Cc1ccc(NC(=O)CN2CCSc3ccccc32)cc1 5699524 KNGQCEWOWFKZOG-UHFFFAOYSA-N 309.394 3.109 30 40 DGEB COc1ccccc1/C=C1\Oc2cc(OC(C)=O)ccc2C1=O 5825105 GHOSPGSHHGDMKX-MFOYZWKCSA-N 310.305 3.237 30 40 DGEB biogenic CCCCCOc1ccc(/C=N/n2cn[nH]c2=S)cc1OC 6067061 QWCSJVXSSAXSAP-LICLKQGHSA-N 320.418 3.400 30 40 DGEB CCOC(=O)c1c(N)oc(-c2ccccc2)c(C#N)c1=S 6401894 BLPPATWWLJDYQG-UHFFFAOYSA-N 300.339 3.307 30 40 DGEB COC(=O)c1ccc(OCc2ccc(C#N)cc2F)c(OC)c1 11392818 GKUOGZLUGDYFNE-UHFFFAOYSA-N 315.300 3.072 30 40 DGEB COc1ccc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)cc1 17180069 RENGDZIGCFNTHX-DHZHZOJOSA-N 321.332 3.138 30 40 DGEB Cn1ncc2c1CC/C(=C/c1ccccc1OCC1CC1)C2=O 98055327 LWNOZKITRFSFFF-GDNBJRDFSA-N 308.381 3.421 30 40 DGEB COc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)c(OC)c1 225960549 IYWRUUPMLVORQS-SFHVURJKSA-N 310.353 3.124 30 40 DGEB C(=N/NC1=NN=C(c2ccccc2)CS1)\c1cccs1 509700 IXWIZRQTXSMNRH-OQLLNIDSSA-N 300.412 3.179 30 40 DGEB Cc1ccc(S(=O)(=O)OCc2ccc3ccccc3n2)cc1 3888876 RSFASPXOSLVUCN-UHFFFAOYSA-N 313.378 3.449 30 40 DGEB CCC(=O)c1ccc(OCC(=O)Nc2sccc2C#N)cc1 6589570 HOAXFXQZXGKZSP-UHFFFAOYSA-N 314.366 3.230 30 40 DGEB N#C[C@@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccccn1 12531258 FRVCQXGWOMIMPJ-GFCCVEGCSA-N 306.243 3.470 30 40 DGEB Cc1cccc(C(=O)OCc2ccc(C#N)cc2F)c1[N+](=O)[O-] 13159912 ZGGCHBJWEBGJQR-UHFFFAOYSA-N 314.272 3.271 30 40 DGEB C[C@@H](Sc1ncccn1)C(=O)Nc1ccc(C#N)c(Cl)c1 14181663 FKTJIDWEFNLARU-SECBINFHSA-N 318.789 3.121 30 40 DGEB COc1ccc(/C=N\NC2=NN=C(c3ccccc3)CS2)cc1 34798335 CEIZEMPHONYJIZ-WQRHYEAKSA-N 324.409 3.126 30 40 DGEB Oc1ccc(/C=N/c2ccccc2-c2cnc(S)nn2)cc1 54363755 OTBQTXMKPXYUNZ-RQZCQDPDSA-N 308.366 3.284 30 40 DGEB N#Cc1cc(F)c(N2CCCN(c3nccs3)CC2)c(F)c1 58209513 VAUCIFVWNQEIKX-UHFFFAOYSA-N 320.368 3.010 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1CCCN1CCOc1cccc(C#N)c1 72253582 CIKYHMLYWZLCFF-GOSISDBHSA-N 324.428 3.125 30 40 DGEB CN(CCOCC1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 88338628 OYOCUBXWGRJNOF-UHFFFAOYSA-N 307.781 3.102 30 40 DGEB CC(C)n1nc(Cc2ccc(Br)cc2)c(C#N)c1N 225831449 MTZXMDJQPMDGRO-UHFFFAOYSA-N 319.206 3.271 30 40 DGEB O=S(=O)(/N=C(\O)C1=CCCCCC1)c1ccc(Cl)cn1 97164150 NMCQCRWZDLAXPQ-UHFFFAOYSA-N 314.794 3.271 30 40 DGEB C#CCN(Cc1ccc(C)cc1)C(=O)c1cnc2onc(C)c2c1 58304720 AQBOGAHVCCHBCP-UHFFFAOYSA-N 319.364 3.115 30 40 DGEB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(C#N)cc3)c2O1 3433328 PHHNDNDYLWVZRD-UHFFFAOYSA-N 322.364 3.289 30 40 DGEB CN(CCCC#N)CC(=O)Nc1ccc(Cl)c(Cl)c1 9112402 SCOFFNQAKUKDJC-UHFFFAOYSA-N 300.189 3.167 30 40 DGEB Cc1cc(C)c(C)c(S(=O)(=O)NC2(C#N)CCCCC2)c1C 6561548 MXLSCJRGGOIPKR-UHFFFAOYSA-N 320.458 3.425 30 40 DGEB N#CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3S2)cc1 14490800 HRUAJCVMHPKXEW-INIZCTEOSA-N 310.378 3.244 30 40 DGEB CCCCCOc1ccc(/C=N\N=C(/S)NC)cc1OC 4749638 VIIWFBWQROBXQQ-BOPFTXTBSA-N 309.435 3.103 30 40 DGEB C[C@H](NC(=O)CO/N=C/c1cccs1)c1ccc(F)cc1 36834300 LORJIIMCARCRJV-DTQASYIRSA-N 306.362 3.115 30 40 DGEB N#Cc1c(Cc2cccc(F)c2)nn(Cc2cccc(F)c2)c1N 225841935 VOILWYJSACYREB-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 222833475 PNEBSNCKZCMNEW-ZDUSSCGKSA-N 322.836 3.015 30 40 DGEB COCC(=O)Nc1ccc(O[C@@H](C)c2ccc(C#N)cc2)cc1 194644958 YQTXAMHCRLGGMH-ZDUSSCGKSA-N 310.353 3.283 30 40 DGEB CCOC(=O)/C(=C\c1cccc(C#N)c1)c1ccc(OCC)cn1 585079757 PINGUJOANNTQPA-BOPFTXTBSA-N 322.364 3.456 30 40 DGEB O=C1CCC/C1=C/Nc1ccc(I)cc1 2025313 CYANIEXSZPYEDH-HJWRWDBZSA-N 313.138 3.340 30 40 DGEB CC/C(=N\Nc1cccc(C(=O)O)c1)c1cc(F)ccc1O 5788416 SPDVEGWUQPNBGM-XMHGGMMESA-N 302.305 3.456 30 40 DGEB CCOC(=O)c1cc(C#N)c(SC[C@H]2CCCCO2)nc1C 22132801 KDZFCADISUWRET-CYBMUJFWSA-N 320.414 3.100 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)Cc1cc(C)ccc1C 20457568 VQHDRGWYOVXFPW-UHFFFAOYSA-N 322.408 3.400 30 40 DGEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118917359 UBIBSXMTVJAYTQ-ADVLRGOMSA-N 318.457 3.240 30 40 DGEB C=CCN(C(=O)c1ccnc(O[C@H]2CCOC2)c1)c1ccccc1 97109506 ALUZCJIJBBONPW-KRWDZBQOSA-N 324.380 3.082 30 40 DGEB O=C1CC(c2ccccc2)CC(=O)C1=C1Nc2ccccc2N1 9575385 BXNZUCOTALMNQO-UHFFFAOYSA-N 304.349 3.451 30 40 DGEB Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCCC2)cc1C 71830972 HLUVAVMDDYRXNV-UHFFFAOYSA-N 322.412 3.317 30 40 DGEB CCOc1ccc(NC(=O)C(C)(C)Br)cc1C#N 225786626 BZVIYSYYDRYKRQ-UHFFFAOYSA-N 311.179 3.069 30 40 DGEB CCOC(C)(C)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225815733 XTQRAICLCFCQMJ-UHFFFAOYSA-N 304.390 3.347 30 40 DGEB N#Cc1cccc(C(=O)N2CCC[C@@H](C(=O)c3cccs3)C2)c1 13566311 GHPNNQFOJLBIKR-OAHLLOKOSA-N 324.405 3.355 30 40 DGEB COc1ccc(/C=C/C(=O)Nc2cccc(C#N)c2)cc1OC 1927628 KYYQPQCQXOISJO-VQHVLOKHSA-N 308.337 3.227 30 40 DGEB CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc(F)c1 4320953 SWZIDWLIDIPZRG-CYVLTUHYSA-N 301.317 3.450 30 40 DGEB COc1cc(C#N)ccc1O[C@H](C)C(=O)c1ccc(F)c(F)c1 4494054 XCWAFGPBMAQYIE-SNVBAGLBSA-N 317.291 3.495 30 40 DGEB COc1ccc(/C=N/Nc2oc(C(C)C)nc2C#N)cc1OC 6307602 ABTCGJKFMYTKBI-GIJQJNRQSA-N 314.345 3.133 30 40 DGEB N#Cc1ccccc1NCc1ccc(CN2CCOCC2)cc1 15525362 MIDZMBZYVZINNU-UHFFFAOYSA-N 307.397 3.003 30 40 DGEB Cc1ccc(S(=O)(=O)N(CCC#N)c2ccccc2)cc1 16309979 DTGSWRHJOJCUEH-UHFFFAOYSA-N 300.383 3.104 30 40 DGEB COc1ccc2c(c1)O[C@H](C)C/C2=N\OC(=O)c1cccs1 39986929 QNGHNEFHBIWTEJ-VFDYIDLISA-N 317.366 3.489 30 40 DGEB CC(C)C[C@H](C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 40105646 QTGIWBUUOVYTHX-NSHDSACASA-N 314.838 3.267 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NCC(=O)N1CCC[C@@H](C)C1 58155125 PKUKCPBVLHEETE-CQSZACIVSA-N 315.417 3.016 30 40 DGEB CCc1ccc(CCC(=O)N(CCC#N)C2CCOCC2)cc1 65490646 OJYDXLRMEJYNQP-UHFFFAOYSA-N 314.429 3.103 30 40 DGEB C[C@H](C#N)CN(C)Cc1nc(-c2cccc(C(F)(F)F)c2)no1 71824941 LHYDXQLNTBZQHV-SNVBAGLBSA-N 324.306 3.347 30 40 DGEB Cn1cnc2cc(C(=O)N[C@H](C#N)c3cccc(Cl)c3)ccc21 95435513 GUJZSTZXDBSCSY-OAHLLOKOSA-N 324.771 3.221 30 40 DGEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1 124474731 LYJZSVNUZCCPOK-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB CCOc1cccc(/C=N\NC(=S)Nc2ccccc2)c1O 217037628 XSMVDBMYHVNRJH-BOPFTXTBSA-N 315.398 3.111 30 40 DGEB CCc1nc2cc(C(=O)Nc3cccc(C#N)c3)ccc2n1C 225894945 GJOQJOVEUYJDCN-UHFFFAOYSA-N 304.353 3.260 30 40 DGEB C[C@]12Oc3c(c(=O)oc4ccccc34)[C@H](c3ccccc3)[C@@H]1O2 256080047 UWQGTFVNMFSCJN-UCLAIMLFSA-N 306.317 3.432 30 40 DGEB in-vitro C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1CN(C)C 24812567 CEKMGCITFXZHEE-CQSZACIVSA-N 323.396 3.026 30 40 DGEB COc1ccc(/C=C/C(O)=C2\C(=O)Nc3ccccc3C2=O)cc1 100151208 BRTGXKGCVACIMY-USZUYCLASA-N 321.332 3.356 30 40 DGEB biogenic N#Cc1nc(/C=C/c2cccs2)oc1NC[C@@H]1CCCO1 16768509 XSNRNLKGCXTROL-QRGHLMKCSA-N 301.371 3.369 30 40 DGEB N#Cc1cccc(CNCCc2ccn(-c3ccccc3)n2)c1 71792586 LNXLQPFQPZBHEP-UHFFFAOYSA-N 302.381 3.076 30 40 DGEB CC(C)c1ccc(/C=N\n2nnnc2Nc2ccccc2)cc1 32116970 NDBDOKCUTOJIHW-PDGQHHTCSA-N 306.373 3.422 30 40 DGEB COc1ccc(OC)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1 4359472 WXGYOJJZAYJGIZ-MHWRWJLKSA-N 301.302 3.058 30 40 DGEB CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C#N 2748378 LQBNODLGZKGBHW-NEPJUHHUSA-N 318.398 3.096 30 40 DGEB O=S(=O)(O)c1ccc(N/N=C/c2ccccc2Cl)cc1 4743946 NAZCPLPRPAIURC-OQLLNIDSSA-N 310.762 3.033 30 40 DGEB COc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 6292924 PQVQTWASAUAEGG-BOPFTXTBSA-N 315.329 3.448 30 40 DGEB O=C(O)c1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1 6888986 GDWHXJZOLKTMEY-CAOOACKPSA-N 318.716 3.182 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccco2)o1 8198881 MPILRCUICHUQRR-UHFFFAOYSA-N 314.282 3.261 30 40 DGEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)cc1 13747230 QOKJQNKZDNLBLV-UHFFFAOYSA-N 310.353 3.283 30 40 DGEB C/C(=N\NC(=S)Nc1ccccc1)c1cnc2ccccc2n1 16137162 GIYORBVTDSCUHC-CIAFOILYSA-N 321.409 3.340 30 40 DGEB CCN(CCNC(=O)c1cccc(C#N)c1)c1ccccc1C 40108172 KTNKJPLXCKUNNW-UHFFFAOYSA-N 307.397 3.123 30 40 DGEB CC(C)(C)[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1 53617988 WFKUUUXQBFTMNH-MJGOQNOKSA-N 313.445 3.172 30 40 DGEB COc1ccc(C2(CNc3ccc(C#N)cn3)CCOCC2)cc1 57150005 RDNRHKCKWIWBBG-UHFFFAOYSA-N 323.396 3.122 30 40 DGEB Cn1cc(C(=O)/C=C/c2ccc(OCc3ccncc3)cc2)cn1 58179751 LCIDDKJZCLVJMJ-QPJJXVBHSA-N 319.364 3.290 30 40 DGEB Cc1ccc(NC(=O)NCC#CCN(C(C)C)C(C)C)cc1 75164515 VJNQKENBLKVKKZ-UHFFFAOYSA-N 301.434 3.239 30 40 DGEB C[C@@H](C(=O)Nc1ccccc1SCCC#N)n1cccn1 95953437 MCSPWZCEDQCZMH-LBPRGKRZSA-N 300.387 3.089 30 40 DGEB N#C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1 103502624 GTKHPCSPLLBIOM-GOSISDBHSA-N 318.376 3.298 30 40 DGEB N#C[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 218531723 HXKLOWPCSSYPHX-OAGGEKHMSA-N 317.797 3.419 30 40 DGEB N#Cc1cc(/C(O)=N/CCc2cccc([N+](=O)[O-])c2)ccc1F 330032641 QDZFZWOOIREVAW-UHFFFAOYSA-N 313.288 3.153 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCc1cccs1 408710055 NEAHPXBNZOTFOV-UHFFFAOYSA-N 310.463 3.231 30 40 DGEB CCn1nc(C)c(C(=O)/C=C/c2cnc3cc(C)ccn23)c1C 78876732 DBZXJBFIFFJFHX-VOTSOKGWSA-N 308.385 3.372 30 40 DGEB Cc1ccc(C#N)cc1NC(=O)N1CCO[C@H](c2ccccc2)C1 58453102 UBFHKBJQYGEGCI-SFHVURJKSA-N 321.380 3.472 30 40 DGEB CC1(C)C/C(=N\O)c2cc3c(nc2C1)CC(C)(C)C/C3=N\O 16951358 LINIWRGLYMGZEX-PXXPDPNMSA-N 301.390 3.383 30 40 DGEB CC(C)c1n[nH]c(/N=C(\O)Cc2csc(-c3ccoc3)n2)n1 71915482 PTZLEJAOLQGQBI-UHFFFAOYSA-N 317.374 3.475 30 40 DGEB C[C@@H]1COC2(CCN(Cc3ccccc3C(C)(C)C#N)CC2)O1 89941320 NRKIJDICGRWOQW-OAHLLOKOSA-N 314.429 3.215 30 40 DGEB CCc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C 408959772 FRJSBFNCZQFKRJ-VXLYETTFSA-N 314.458 3.132 30 40 DGEB Cc1cccc(C)c1OCCNC(=O)CCc1ccc(C#N)cc1 32931326 YZDOHLKHUIRXSX-UHFFFAOYSA-N 322.408 3.303 30 40 DGEB N#Cc1ccc(CN2CCC[C@H]2CCCO)c(Br)c1 96496391 QKMGVNDXEOUCNN-AWEZNQCLSA-N 323.234 3.058 30 40 DGEB Cc1ccc(C(=O)/C(C#N)=N\Nc2ccc([N+](=O)[O-])cc2)cc1 17836975 HNKCISFYVYHGLV-CYVLTUHYSA-N 308.297 3.078 30 40 DGEB N#CC1(NC(=O)CNc2ccc(F)c(Cl)c2)CCCCC1 15291860 IATSHRQIRFAYAU-UHFFFAOYSA-N 309.772 3.234 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(F)cc2)n1 104918 WYWRIHGNHSJFSB-UHFFFAOYSA-N 315.373 3.440 30 40 DGEB Cc1cc(C)c(S(=O)(=O)Nc2ccc(C#N)cc2)c(C)c1 303946 CTVPJAUVXYOCGZ-UHFFFAOYSA-N 300.383 3.284 30 40 DGEB Cc1ccc2ccccc2[n+]1CC(=O)c1ccc2c(c1)OCO2 1578182 WCHSVWZAJBAWMV-UHFFFAOYSA-N 306.341 3.047 30 40 DGEB N#Cc1ccccc1COC(=O)c1ccc(N2CCCC2=O)cc1 3365793 BEGHWAYHMWGOBM-UHFFFAOYSA-N 320.348 3.042 30 40 DGEB C=CCOc1c(Br)cc(CNCC)cc1OC 6497320 YOCCPWKAQPXDFD-UHFFFAOYSA-N 300.196 3.132 30 40 DGEB Cc1cc(C)c(S(=O)(=O)Nc2cccc(C#N)c2)c(C)c1 7360414 NUTYOYZNILHWRY-UHFFFAOYSA-N 300.383 3.284 30 40 DGEB CC(C)C[C@@H](C)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 40105645 QTGIWBUUOVYTHX-LLVKDONJSA-N 314.838 3.267 30 40 DGEB COc1ccc(C(=O)/C=C/c2scnc2C)cc1NC(C)=O 78694136 ZTJYFRQDBMDJAP-FNORWQNLSA-N 316.382 3.315 30 40 DGEB C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)Nc1cccc(C#N)c1 79100265 XSJOVNQCFYNFHH-ZDUSSCGKSA-N 309.369 3.359 30 40 DGEB CCN(CC)/N=C(\C=C(/O)C(=O)OC)c1ccc(Cl)cc1 96295553 GBIAQODMKOSLNJ-OOERXGCTSA-N 310.781 3.001 30 40 DGEB CC(C)c1cc(N(C)Cc2nnc(-c3ccc(C#N)cc3)o2)[nH]n1 96443472 QZOJFMRUPFOZHO-UHFFFAOYSA-N 322.372 3.091 30 40 DGEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1cccc(C)c1 96510100 RYFXKCLTWVMDTD-UHFFFAOYSA-N 318.423 3.011 30 40 DGEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1cccc(Cl)c1 103503812 GSLLVGKFUWUIAU-CQSZACIVSA-N 304.777 3.111 30 40 DGEB CC(=O)/C=C1/NC(C(=O)c2ccccc2)=CN[C@H]1c1ccccc1 104272956 WFPHMKZCSBAOBH-WPNIOXTASA-N 318.376 3.118 30 40 DGEB COc1ccnc(Nc2ccc(Br)cc2)c1C#N 1387770 NBILOLCLIOOAQZ-UHFFFAOYSA-N 304.147 3.468 30 40 DGEB CC(C)(C)c1cc(/C=N/OCC(=O)O)cc(C(C)(C)C)c1O 3168629 JTQNHNYLFZVFPQ-GIJQJNRQSA-N 307.390 3.422 30 40 DGEB CN(CC(=O)Nc1ccc(C#N)cc1)Cc1ccc(Cl)cc1 3585466 ULIDIDGRGCXWIO-UHFFFAOYSA-N 313.788 3.282 30 40 DGEB C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1cccc(F)c1 7420453 AGUISSNOSWDZQH-CYBMUJFWSA-N 311.360 3.156 30 40 DGEB N#Cc1cccnc1N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 23990031 BCAPCLAEDMVOCK-MRXNPFEDSA-N 321.380 3.456 30 40 DGEB Cc1ccc2ncnc(OCCOc3ccc(C#N)cc3)c2c1 32922635 BXCACBNOBITKED-UHFFFAOYSA-N 305.337 3.268 30 40 DGEB COc1ccc(/C=C\C(=O)c2cc(F)ccc2O)cc1OC 33374247 QYZAIWXXNKSTIX-UTCJRWHESA-N 302.301 3.445 30 40 DGEB Cc1cccc([C@H]2C[C@@H]2C(=O)Nc2ccn(CCCC#N)n2)c1 72287826 KJZHZTLWWMNGAB-CVEARBPZSA-N 308.385 3.238 30 40 DGEB Cc1ccc([C@@H]2C=C(C(=O)O)NC3=C2C(=O)CC(C)(C)C3)cc1 102411717 GWDJQUQXYZSAMW-ZDUSSCGKSA-N 311.381 3.294 30 40 DGEB N#Cc1ccc(OC2CCN(C(=O)C3[C@@H]4CCCC[C@@H]34)CC2)cc1 102703127 PLZHFOMKFJMHPC-QZTJIDSGSA-N 324.424 3.364 30 40 DGEB N#Cc1c(Cc2ccccc2F)nn(Cc2ccc(F)cc2)c1N 225842659 WWPCNOFACCLXKT-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB C/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565661350 PUQAQMHWOVJHBA-NSCUHMNNSA-N 300.145 3.277 30 40 DGEB Cc1ccc(C#N)c(N2CCC(COc3ncccc3C)CC2)n1 1889102936 GSEQYVCJLOSOIB-UHFFFAOYSA-N 322.412 3.261 30 40 DGEB CN(C)c1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1 101956953 MOQNWJSCPYWTQR-HKWRFOASSA-N 309.413 3.340 30 40 DGEB N#Cc1cccc(OCC(=O)N(Cc2ccsc2)C2CC2)c1 58208914 WBGHEVFIPASEDH-UHFFFAOYSA-N 312.394 3.190 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1cc(C2CC2)nc2onc(C)c12 59022898 CCDGQNLKLGVIFZ-SNVBAGLBSA-N 312.373 3.030 30 40 DGEB CC1CCN(c2nn(-c3ccccc3Cl)nc2C#N)CC1 256047312 LVFKIXUQFLDQFI-UHFFFAOYSA-N 301.781 3.029 30 40 DGEB COC(=O)[C@@H](c1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1C 169801308 QPLOQRVWRPEAHK-INIZCTEOSA-N 310.309 3.080 30 40 DGEB COc1ccc([C@@H](CNc2ccc(C#N)cn2)N2CCCC2)cc1 40024808 VXYGSGHZKNYHDG-GOSISDBHSA-N 322.412 3.211 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)OCc1ccc(Cl)nc1 31435553 FCSCPYLZUOAMSK-NSHDSACASA-N 316.744 3.117 30 40 DGEB Cn1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cn1 20816427 IQVQQHXEKKVMKZ-HATKFBMPSA-N 316.364 3.126 30 40 DGEB CC(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1 5607346 JYTZKYNMSVCNTC-UHFFFAOYSA-N 311.410 3.401 30 40 DGEB Cc1ccc(Cn2ccc(NC(=O)c3cccc(C#N)c3)n2)cc1 27929539 TZQRSJJQFBFALW-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 71795759 IFZPFFNIEIXNFA-LRDDRELGSA-N 319.364 3.405 30 40 DGEB C=CCO[C@H](C)C(=O)N1CCC[C@H](c2nc(CC)cs2)C1 72282271 HRPZOLRAXTWXSS-OLZOCXBDSA-N 308.447 3.003 30 40 DGEB C/N=C(/NCc1csc(C2CC2)n1)N[C@@H](C)c1ccc(C)o1 85056363 LNJXVEIRPKBBTN-NSHDSACASA-N 318.446 3.348 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl 95393154 CQTFYATWNJXGEH-DTWKUNHWSA-N 308.186 3.013 30 40 DGEB Cc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cc1Cl 100216150 LLKWPDAMBZZWGD-OCKHKDLRSA-N 302.761 3.263 30 40 DGEB CC1=CC(=O)C(Br)=C(C)/C1=N/C(=O)c1ccccc1 101028466 DGSGKRWCZBQZGS-SAPNQHFASA-N 318.170 3.466 30 40 DGEB CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H](N)CCc3ccccc3)O[C@@H]1C2 199587938 RTCONLVRJCAONJ-LVEJAMMSSA-N 313.250 3.214 30 40 DGEB CCOc1ccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 3347890 INFFFDUKGFCMQK-CYBMUJFWSA-N 309.369 3.396 30 40 DGEB Cc1ccc(/C(N)=N/OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4538640 BEARBXLNRSDPSM-UHFFFAOYSA-N 312.413 3.375 30 40 DGEB N#Cc1ccc(NC(=O)COc2cccc(F)c2)cc1Cl 7804207 GZLUEGSSMBMYFI-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB C=CCn1c(SCCOC)nc2c(oc3ccccc32)c1=O 18348611 CPWOPBBTGBPZOK-UHFFFAOYSA-N 316.382 3.067 30 40 DGEB C[C@H](C#N)OC(=O)c1cc(-c2cccnc2)nc2ccccc12 23416257 DCMOQVXLAZTBCU-GFCCVEGCSA-N 303.321 3.366 30 40 DGEB CN(C(=O)COc1ccc(F)cc1F)C1(C#N)CCCCC1 24422268 USQKRDPOUHAXMI-UHFFFAOYSA-N 308.328 3.028 30 40 DGEB CCc1cc2c(=O)n(Cc3cc(C#N)ccc3F)cnc2s1 29891134 STZFYVRLCXDMEM-UHFFFAOYSA-N 313.357 3.079 30 40 DGEB COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1 31165514 VMTHPSSNJFUGBF-CMDGGOBGSA-N 300.310 3.011 30 40 DGEB biogenic,in-vitro CC(C)(C)[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1cccs1 52838485 HYCVJAXOYLFPFA-RDJZCZTQSA-N 319.474 3.233 30 40 DGEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1ccc(O)cc1 96101665 XQERNURYXMSZQH-NTEUORMPSA-N 314.341 3.423 30 40 DGEB COc1cc(C(=O)N[C@H](C#N)c2ccsc2)ccc1Cl 97229989 PNGUOQZSHMMMHV-GFCCVEGCSA-N 306.774 3.405 30 40 DGEB CCCCCCCNC(=O)C[C@@H](CO)NCCCCCCC 98001327 LAVNZBISHXWRMG-KRWDZBQOSA-N 314.514 3.384 30 40 DGEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(N2CCOCC2)o1 409018495 HNYOAOQVSDSWMN-GZTJUZNOSA-N 315.329 3.083 30 40 DGEB C=CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C 6302767 QNYDCAMRMGFVPS-GOSISDBHSA-N 323.392 3.065 30 40 DGEB C#CCN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 58013845 AFOOEZWWAWQFFP-SFHVURJKSA-N 313.422 3.346 30 40 DGEB COC(=O)c1ccc(C)c(OCc2cn3ccccc3c2C#N)c1 59011475 BZTJTERIJFIXQO-UHFFFAOYSA-N 320.348 3.485 30 40 DGEB N#Cc1cccc(C(=O)N[C@@H](CN2CCCC2)c2ccccc2)c1 29177796 QCEOGFNPGNFXIM-IBGZPJMESA-N 319.408 3.125 30 40 DGEB COc1cccc(/C=C/C(=O)C(C(=O)O)=C2SCCS2)c1 62716074 KIOIKIXHHWQIIG-AATRIKPKSA-N 322.407 3.054 30 40 DGEB COc1cc(/C=N/c2nc3ccccc3[nH]2)cc(OC)c1OC 9435098 IIOAEWODAAGRSI-VCHYOVAHSA-N 311.341 3.339 30 40 DGEB Cn1cc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cn1 96403927 PNOHTGPUDHAFOX-UHFFFAOYSA-N 318.336 3.336 30 40 DGEB N#CCC(=O)c1cc(Br)cc(Br)c1 232479263 JLEGMPDXSUVVMQ-UHFFFAOYSA-N 302.953 3.308 30 40 DGEB C[C@H](/N=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 290139 LUOMUELPGBIZEJ-BXZUDYATSA-N 312.325 3.242 30 40 DGEB COc1ccccc1[C@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1 79010599 HFRVUKHKDRHIST-SJCJKPOMSA-N 318.442 3.298 30 40 DGEB NC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)o1 573125 LGZJNBLTQYWNOC-VIZOYTHASA-N 311.819 3.251 30 40 DGEB Cc1nnc(N[C@@H](C)c2ccc3c(c2)OCCCO3)c(C#N)c1C 71824626 YQKBPXQOPCNTIU-ZDUSSCGKSA-N 324.384 3.300 30 40 DGEB Cc1ccc[n+](/C(=C\[C-](C#N)C#N)C(=O)c2ccc(Cl)cc2)c1 100556024 BLNUXGSPMZOOGK-MFOYZWKCSA-N 321.767 3.281 30 40 DGEB Cc1ccc(CCC(=O)Nc2cc(C)nn2CCC#N)c(C)c1 58289382 BDMZFAABRITELL-UHFFFAOYSA-N 310.401 3.293 30 40 DGEB Cn1c(SCc2ccc(C#N)cc2)nc2sccc2c1=O 28607340 BDJPOWSNHZIVMI-UHFFFAOYSA-N 313.407 3.159 30 40 DGEB N#Cc1cccc(OCCSc2ncn(-c3ccccc3)n2)c1 48356206 OFMBUEVSVOYHDK-UHFFFAOYSA-N 322.393 3.310 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(C(=O)O)cc1 16607394 KZZBKMOVGUWOME-ZVCOJXFSSA-N 321.336 3.126 30 40 DGEB COc1ccc(/C(C)=N/Nc2c(F)c(F)nc(F)c2F)cc1 8403394 OOAOFCBFBDBPRV-IFRROFPPSA-N 313.254 3.483 30 40 DGEB C=CC[C@@]1(C(=O)O)CCCN(C(=O)OCc2ccccc2)C1 90735425 GCIRLADWUAJKSS-QGZVFWFLSA-N 303.358 3.066 30 40 DGEB N#Cc1ccc(OCc2ccc(S(=O)(=O)C(F)F)cc2)cc1 78769976 SHVGJEWJUVRZFE-UHFFFAOYSA-N 323.320 3.134 30 40 DGEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 13402201 IMTAQIPVTJOORO-GDNBJRDFSA-N 300.274 3.339 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(Cn3ccnc3)c2)c1 30690773 PWGDQSVLTNEACN-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB N#Cc1cccc(CN2CCC(C(=O)Nc3ccccc3)CC2)c1 24855903 NGBXMYHCENVQAX-UHFFFAOYSA-N 319.408 3.409 30 40 DGEB N#Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 3279362 LVUGGIDAPGWTAZ-UHFFFAOYSA-N 302.673 3.339 30 40 DGEB N#CCCN(CCC#N)C(=O)c1csc(-c2ccccc2)n1 58282589 YMYNKFSSXKVZLN-UHFFFAOYSA-N 310.382 3.080 30 40 DGEB Cc1sc(/C(O)=N/S(C)(=O)=O)cc1-c1ccc(F)cc1 84028522 DJCLNLXPUYXBLJ-UHFFFAOYSA-N 313.375 3.127 30 40 DGEB C[C@@H]1c2ccsc2CCN1CC(=O)Nc1ccc(C#N)cc1 7878456 ZGPNRJYYBLTSOJ-GFCCVEGCSA-N 311.410 3.178 30 40 DGEB O=C(O)COc1ccc(/C=N\c2cccc(O)c2)cc1Cl 408813773 DPYJFDMJILJGGA-IUXPMGMMSA-N 305.717 3.260 30 40 DGEB Cc1nnc(Nc2ccc(OC[C@H]3CCCO3)cc2)c(C#N)c1C 52428259 XLDROPOSPXNSCV-MRXNPFEDSA-N 324.384 3.267 30 40 DGEB CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1 530475 BJZPKXKVHMJZFK-UHFFFAOYSA-N 323.348 3.434 30 40 DGEB N#Cc1ccsc1NC(=O)CN1CCC[C@H]1c1cccs1 9647816 CEZWYKQOXSUIMK-LBPRGKRZSA-N 317.439 3.457 30 40 DGEB N#Cc1ccc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)cc1 58166979 QMMQULHKVBWBIG-BJMVGYQFSA-N 321.332 3.308 30 40 DGEB C#CCN(C(=O)[C@@H](C)Oc1ccccc1C#N)C1CCCCC1 58196939 SUQYCDRJGSSQAV-OAHLLOKOSA-N 310.397 3.120 30 40 DGEB CCNC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 58822420 VMJGHSFPJDLGHS-RQZCQDPDSA-N 307.806 3.418 30 40 DGEB COC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O 2350209 AEIKVMNCPCPQJL-MFOYZWKCSA-N 324.332 3.163 30 40 DGEB biogenic C=C(C)[C@@H]1CC=C([C@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)CC1 20086388 QWWZUQYUMMHBNI-IAQYHMDHSA-N 311.385 3.341 30 40 DGEB N#Cc1cccc(-c2c[nH]c(CNC(=O)NC3CCCCC3)n2)c1 97033596 HCFNXGKORTZRQE-UHFFFAOYSA-N 323.400 3.080 30 40 DGEB N#Cc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)OCCCO2 9154600 JQWAZQXLDWLTEK-RMKNXTFCSA-N 320.348 3.371 30 40 DGEB COc1ccc(NC(=O)[C@@H](C#N)C(=O)c2cscc2C)cc1 175114347 BCVYWQKCWPGDSA-ZDUSSCGKSA-N 314.366 3.026 30 40 DGEB N#Cc1ccsc1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1 15605495 HOMVWJFQNQRZNN-GFCCVEGCSA-N 304.758 3.215 30 40 DGEB N#CCCN(CC(F)(F)F)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 96444431 LKFBYKFMRZWVFQ-QWHCGFSZSA-N 314.282 3.234 30 40 DGEB Cc1ccc(CN(C)[C@H](C)C(=O)Nc2sccc2C#N)cc1 8533264 SXKMZLRLJADNRQ-CYBMUJFWSA-N 313.426 3.387 30 40 DGEB C[C@@H](SCCC(=O)N(CC#N)CC#N)c1ccc(Cl)cc1 69770557 RLVMORVHFIGQGP-GFCCVEGCSA-N 321.833 3.400 30 40 DGEB COc1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1OC 18066511 NQFDLBLJCDHSGR-FUNKKEAFSA-N 311.381 3.437 30 40 DGEB Cc1nn(C)c(Cl)c1CN(C)Cc1cc(C#N)ccc1F 89512432 KMSGCTZGYWGZFF-UHFFFAOYSA-N 306.772 3.025 30 40 DGEB O=C1Cc2cc(C(=O)/C=C/c3csc([N+](=O)[O-])c3)ccc2N1 75119932 UTGTUAODMWECNK-DAFODLJHSA-N 314.322 3.047 30 40 DGEB N#C[C@@H](NCCCN[C@H](C#N)c1ccccc1)c1ccccc1 31659042 XAFKUFBCHDDUNT-RTBURBONSA-N 304.397 3.085 30 40 DGEB C#CCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@H]1C 226289587 LUSCCSDCSGCKDO-IUODEOHRSA-N 316.357 3.375 30 40 DGEB Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-] 5022378 GAIQXORZEDKCHB-FRKPEAEDSA-N 320.692 3.489 30 40 DGEB Cc1cccc(Nn2c(N)c(C#N)c3nc4ccccc4nc32)c1 146590 SBTUDJZPSYMHOQ-UHFFFAOYSA-N 314.352 3.222 30 40 DGEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2c(C)cccc2O)c1O 3033959 ZJNFIBTTYRJKBQ-RQZCQDPDSA-N 316.313 3.464 30 40 DGEB COc1ccc([C@H](C#N)N2CCC(c3ccccc3)=N2)c(OC)c1 4698808 MGXDWEZRCTUQGU-SFHVURJKSA-N 321.380 3.378 30 40 DGEB C=CCOc1ccc([C@@H]2NC(=N)Nc3nc4ccccc4n32)cc1 8704601 YLLWMGWHCTYUEZ-MRXNPFEDSA-N 319.368 3.098 30 40 DGEB C=CCNc1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12 9328430 SHGZGMKNNHJOEQ-UHFFFAOYSA-N 321.336 3.497 30 40 DGEB N#Cc1ccc(C(=O)N(Cc2cccnc2)Cc2ccco2)cc1 12537840 YGDMMGGNHSLDNR-UHFFFAOYSA-N 317.348 3.389 30 40 DGEB COc1ccccc1OCCC(=O)OCc1cccc(C#N)c1 12771848 LJMKOZGPJJOISA-UHFFFAOYSA-N 311.337 3.079 30 40 DGEB Cc1ccc2c(c1)CCCN2S(=O)(=O)c1cccc(C#N)c1 14101046 OLQYLKRMHLDWQO-UHFFFAOYSA-N 312.394 3.008 30 40 DGEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 20637767 ZWXTXCGBMKTOIR-WFASDCNBSA-N 322.755 3.371 30 40 DGEB CC1=C(C(=O)c2ccc(Br)cc2)SC2=NCCN21 41104967 SPDHBWJRWYYAQU-UHFFFAOYSA-N 323.215 3.282 30 40 DGEB N#Cc1ccc(F)c(COc2cc(Cl)ccc2C(N)=O)c1 58294897 PAPPYZIXUALPND-UHFFFAOYSA-N 304.708 3.029 30 40 DGEB C#CCN(CC#C)Cc1cc(Br)cc2cccnc12 95965840 IPQXIKKATIRRQS-UHFFFAOYSA-N 313.198 3.066 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(OCC)C2CC2)cc1C#N 225836305 HJXPLKWMBSFBMA-GOSISDBHSA-N 316.401 3.491 30 40 DGEB CCc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)c2ccccc2)cc1 242722745 XTUASSYGRGTCIO-KZNAEPCWSA-N 314.406 3.004 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1cccn1-c1ccccc1 409109089 XPJBCYZNIZWFIH-LDADJPATSA-N 307.313 3.227 30 40 DGEB COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)C=C2 44620 XKGZIADZUWYMKL-MRXNPFEDSA-N 320.348 3.395 30 40 DGEB Cc1ccc(/C=C2\Oc3cc(O[C@H](C)C(=O)O)ccc3C2=O)o1 4085049 MNGSGYQPYLOQMO-IIBSKXHVSA-N 314.293 3.056 30 40 DGEB biogenic N#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1 6328147 JFMPYLWTKWXYHY-UHFFFAOYSA-N 312.394 3.238 30 40 DGEB Cc1ccc(C[C@@H](C#N)Sc2nc3nc(C)cc(C)n3n2)cc1 7426425 DHLZQKCDXOOZOD-HNNXBMFYSA-N 323.425 3.277 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C(=O)O)cc1 8719321 RZUJSMXGUFBZAT-INIZCTEOSA-N 308.337 3.137 30 40 DGEB O/N=C(/C[C@@H](c1ccccc1)N1CCOCC1)c1ccccc1 17130930 CLBRIJPWPBXYOT-HQMFNGAOSA-N 310.397 3.329 30 40 DGEB CCC(=O)c1ccc(OCC(=O)N(CC#N)c2ccccc2)cc1 23866871 GQGDHPIXUGOGCZ-UHFFFAOYSA-N 322.364 3.215 30 40 DGEB C=CCSCC(=O)NCCc1coc(-c2ccc(C)cc2)n1 69439549 AVXDIYMWSIZWCR-UHFFFAOYSA-N 316.426 3.228 30 40 DGEB COCC(=O)Nc1ccc(O[C@H](C)c2ccc(C#N)cc2)cc1 194644974 YQTXAMHCRLGGMH-CYBMUJFWSA-N 310.353 3.283 30 40 DGEB CCNC(=S)N/N=C/c1ccc(Sc2ccccc2)o1 409372465 LAVBJFGEZITVCE-MHWRWJLKSA-N 305.428 3.249 30 40 DGEB CS(=O)(=O)c1ccc(SCc2ccc(C#N)cc2)cc1 60393926 NNCUQZFESMIELC-UHFFFAOYSA-N 303.408 3.254 30 40 DGEB N#C[C@H](C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2[nH]1 65518725 MZQGPEWZJPSZEJ-CQSZACIVSA-N 315.332 3.215 30 40 DGEB N#Cc1c(CSc2ncccc2[N+](=O)[O-])cn2ccccc12 65692929 MBOMZJRSIFDNMU-UHFFFAOYSA-N 310.338 3.406 30 40 DGEB N#CCSc1nc(SCC#N)c2c3c(sc2n1)CCC3 4666037 AJFLWSIXSWDPPL-UHFFFAOYSA-N 318.452 3.411 30 40 DGEB COc1ccc(CN/N=C/c2cccc(Cl)c2)cc1OC 20195942 OBGYTFNBZLKQPN-VCHYOVAHSA-N 304.777 3.481 30 40 DGEB N#CCCn1cc(CNCc2cccnc2)c(-c2ccccc2)n1 9613707 PURSDENKRMPZGI-UHFFFAOYSA-N 317.396 3.149 30 40 DGEB Cc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 31778411 QUIFNJPMGQCNMH-DHDCSXOGSA-N 300.274 3.257 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](N)c1ccnc2ccc(OC)cc12 83294389 RIEKOKLABHBCGI-ILWKUFEGSA-N 323.440 3.140 30 40 DGEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C 225859034 HDCHCWSUVRMKSP-CQSZACIVSA-N 316.449 3.076 30 40 DGEB COc1cccc(CNC(=S)Nc2ccc(CC#N)cc2)c1 225834256 YLBHEASSYQWUAH-UHFFFAOYSA-N 311.410 3.248 30 40 DGEB CN(C)/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1 255946 YGNXZAMTVBFYLV-WOJGMQOQSA-N 302.761 3.455 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C\c2c(C)cc(C)cc2C)cc1 4532310 SLGAFNSISYJPHS-WQRHYEAKSA-N 316.426 3.233 30 40 DGEB N#CCCSc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1 4176924 JLAQFQYLSLDPIB-UHFFFAOYSA-N 317.326 3.446 30 40 DGEB COc1ccc(/C(N)=N/OCCOc2c(C)cccc2C)cc1 32936831 NVLRFESEKJNTHJ-UHFFFAOYSA-N 314.385 3.028 30 40 DGEB COc1ccc([C@@H]2C=C(c3cccs3)NC(=O)[C@@H]2C#N)cc1 1506313 VMRNHRZFIMVQOH-UONOGXRCSA-N 310.378 3.151 30 40 DGEB N#Cc1c(Cl)nsc1N1CCO[C@@H](c2ccccc2)C1 44975235 GRPDWHUBLKVABD-GFCCVEGCSA-N 305.790 3.246 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CSc1ccc2ccccc2n1 5626940 JETPEKSRXPLRKD-KRWDZBQOSA-N 313.426 3.381 30 40 DGEB C=CCNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C 6760277 POEAABLZSBLDQZ-UHFFFAOYSA-N 318.398 3.052 30 40 DGEB N#Cc1ccsc1NC(=O)c1cc(Cl)c2c(c1)OCCO2 7778134 BBZDDNJXHVKGTR-UHFFFAOYSA-N 320.757 3.297 30 40 DGEB CCCCCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1 225859745 VBIVRSJJFJEHTC-UHFFFAOYSA-N 310.401 3.313 30 40 DGEB C=CCOc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1OC 5001196 OQZULZJGIVIAOQ-GOSISDBHSA-N 311.337 3.081 30 40 DGEB C=CCNc1nnc(S[C@@H](C)C(=O)Nc2ccccc2)s1 5783968 NUTUFNGZOOLMJO-JTQLQIEISA-N 320.443 3.255 30 40 DGEB C#Cc1cccc(NC(=O)NCCO[C@@H]2CCCC[C@H]2C)c1 40105542 CJTKKNHNAHIUJE-RHSMWYFYSA-N 300.402 3.385 30 40 DGEB CC[C@H]1/C(=N\O)C2=C(CCCC2=O)N2CCc3ccccc3[C@@H]12 100741658 ZXXUVWCAVSYNCH-QWAWVGOFSA-N 310.397 3.463 30 40 DGEB biogenic N#Cc1nc(COc2ccc(F)cc2)oc1NCc1ccco1 552817 NJLWMRWNZYSDSW-UHFFFAOYSA-N 313.288 3.469 30 40 DGEB C#CC(C)(C)OC(=O)CCCCCCC(=O)OC(C)(C)C#C 3670725 QOWDDURVIYPULJ-UHFFFAOYSA-N 306.402 3.237 30 40 DGEB CCN(Cc1ccccc1)c1cc(C#N)c(C#N)cc1[N+](=O)[O-] 4622908 QPZQURXQWQNZMR-UHFFFAOYSA-N 306.325 3.365 30 40 DGEB N#Cc1ccc(COC(=O)c2ccc(N3CCCC3=O)cc2)cc1 4890851 RQHHIXNSEUOQSH-UHFFFAOYSA-N 320.348 3.042 30 40 DGEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 4923045 POHLIPDWBCOXAF-XNTDXEJSSA-N 300.274 3.339 30 40 DGEB N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1ccccc1 6495772 GPVPSIQMJOUQTH-ZHACJKMWSA-N 300.745 3.217 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1 6641309 HDZKWHZZUFMNNG-XBXARRHUSA-N 314.337 3.314 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1 8300007 HJODFJQELZXESQ-ZAAXVRCTSA-N 320.436 3.466 30 40 DGEB biogenic,in-vitro C[C@H]1CN(c2oc(/C=C/c3ccccc3)nc2C#N)C[C@@H](C)O1 13769094 SEJIFITXMCGZKH-DTEKQVELSA-N 309.369 3.330 30 40 DGEB CC(C)OC(=O)COc1ccc(/C=N/Nc2ccccc2)cc1 33655042 TUVBGDIPIAQFND-XDHOZWIPSA-N 312.369 3.463 30 40 DGEB N#Cc1ccc(CNC[C@@H]2CCN(c3ccc(F)cc3)C2)cc1 71825398 FVAQVZZFFIRFQT-KRWDZBQOSA-N 309.388 3.313 30 40 DGEB N#C[C@H](C(=O)c1coc2ccccc12)c1nnc2n1CCCCC2 73089406 DLJQQAUEJOXLND-CYBMUJFWSA-N 320.352 3.241 30 40 DGEB CCCCCCCCCCCCCC(=O)N1CC(=O)NC(=O)C1 97944149 IYIGTSHKCYKWBJ-UHFFFAOYSA-N 324.465 3.173 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@H]2O 118936727 FNRMBSNOUHBOND-FFZFCHGISA-N 304.430 3.090 30 40 DGEB CCCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccco1 2260883 UKKRSPJWILADCX-KPENOIPVSA-N 312.460 3.447 30 40 DGEB CCCCCCCNC(=S)NC(=O)Cc1ccc(OC)cc1 2551764 QONOICIGGJLKIB-UHFFFAOYSA-N 322.474 3.199 30 40 DGEB Cc1c2[nH]c3ccccc3c2c2c([n+]1[O-])CC(C)(C)C/C2=N\O 3893668 QLCVHVROEHBERH-DEDYPNTBSA-N 309.369 3.414 30 40 DGEB C=CCN1C(=O)S/C(=C/c2ccc(N3CCCC3)o2)C1=O 5151434 ICZBEVAVQGZWLK-ZRDIBKRKSA-N 304.371 3.102 30 40 DGEB Cc1cc2c(=O)n(/N=C/c3ccccc3O)c(=S)[nH]c2s1 8549568 PDJCYTYXLKVCEE-VIZOYTHASA-N 317.395 3.017 30 40 DGEB CO/N=C(\C)c1ccc(OC)c(CSc2ncccn2)c1 17696596 LWLFNPKUAPDYHL-WOJGMQOQSA-N 303.387 3.148 30 40 DGEB Cc1nnc(N(C)Cc2c(F)cccc2Cl)c(C#N)c1C 24053458 PHWLVAQOEUBGAI-UHFFFAOYSA-N 304.756 3.394 30 40 DGEB O=C(NCC#Cc1ccccc1)c1ccc(OC(F)F)cc1 32898996 XGGFJUATOTZWCZ-UHFFFAOYSA-N 301.292 3.070 30 40 DGEB CCOc1ccc(/C=N/n2c(CC)n[nH]c2=S)cc1OCC 41214182 ROANKVPTALEVBS-MHWRWJLKSA-N 320.418 3.183 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(C)c2)c(OC)c1 57524798 WNPKEZGJUSIVLQ-HNNXBMFYSA-N 324.380 3.333 30 40 DGEB CC(C)OC(=O)c1ccccc1N(C)C(=O)c1ccc(C#N)cc1 65529135 ALNUYKNUTPQYRC-UHFFFAOYSA-N 322.364 3.400 30 40 DGEB COc1cccc(-n2ccnc2SC[C@H](C#N)CCC#N)c1 66398957 XXPDDMXSZMOOBI-ZDUSSCGKSA-N 312.398 3.417 30 40 DGEB CCOc1ccc(C#N)cc1NC(=O)CCCc1ccccn1 95396323 RRFRVOFCDQNDCW-UHFFFAOYSA-N 309.369 3.313 30 40 DGEB CC#CCCOC(=O)c1csc(Cc2ccccc2F)n1 96006846 HXRXLUPBGVONFV-UHFFFAOYSA-N 303.358 3.443 30 40 DGEB CCCCCCCOc1ccc(C(=O)NCC(=O)OCC)cc1 98046286 AZAAPOIQIOCESM-UHFFFAOYSA-N 321.417 3.329 30 40 DGEB CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)/C3=N/N 100119236 FEJZDNMMWNDUJJ-OFXNXBLFSA-N 319.408 3.184 30 40 DGEB CCC(CC)C(=O)[C@H](C#N)C(=O)c1ccc(OC)c(OC)c1 100684484 UPEOHIAYUJBVCV-ZDUSSCGKSA-N 303.358 3.032 30 40 DGEB O=C(COc1ccc(/C=N\O)cc1Cl)Nc1ccc(F)cc1 108276716 MOPMHBYICJALTE-LSCVHKIXSA-N 322.723 3.305 30 40 DGEB CS[C@@H]1CCC[C@@H]1N(C)CCC(=O)Nc1ccccc1C#N 110646527 GMAUTBLCPQHLID-JKSUJKDBSA-N 317.458 3.103 30 40 DGEB CCN(CC)c1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225864211 FIUBBYPBMHHSQK-UHFFFAOYSA-N 302.809 3.490 30 40 DGEB CON=C(C(=O)OC)c1ccccc1COc1ccccc1C 299888843 ZOTBXTZVPHCKPN-UHFFFAOYSA-N 313.353 3.098 30 40 DGEB CCOC(=O)/C(=N/C(C)C)NNc1cc(Cl)ccc1Cl 3192888 IMODJZTZWFKYHY-UHFFFAOYSA-N 318.204 3.280 30 40 DGEB N#Cc1ccc(OCCOc2cc(F)ccc2[N+](=O)[O-])cc1 18249998 LIQQQUNPHZJCMM-UHFFFAOYSA-N 302.261 3.063 30 40 DGEB C=CCN(CC=C)C(=O)c1ccc(NC(=O)c2ccco2)cc1 20895278 MJOCUFRIMPWUNR-UHFFFAOYSA-N 310.353 3.346 30 40 DGEB N#CCC[C@@H](C#N)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 25228067 LZXNZORQDNAHDU-GOEBONIOSA-N 311.385 3.038 30 40 DGEB CC(C)c1ccc(-n2nnnc2Sc2ccc(C#N)cn2)cc1 32869577 LZNRQWIATQTYDK-UHFFFAOYSA-N 322.397 3.204 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2ccc(Cl)cc21 46084643 JTSUFSKHJQEMFL-SDXDJHTJSA-N 316.744 3.074 30 40 DGEB C#CCN(Cc1ccco1)C(=O)COc1ccc(C(C)C)cc1 60182969 IFLCFLAZUZFXPZ-UHFFFAOYSA-N 311.381 3.444 30 40 DGEB N#Cc1ccc(OCCOC(=O)c2ncoc2-c2ccco2)cc1 71907934 DUKJJQABBKVBKR-UHFFFAOYSA-N 324.292 3.042 30 40 DGEB C[C@@H](/C(O)=N/S(=O)(=O)CC(C)(C)C)c1ccc(F)cc1F 78948309 IAAPQDZYZWZXJW-SECBINFHSA-N 319.373 3.401 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1CSc2ccccc21 89361006 LNVHKBNLQXGYLP-MRXNPFEDSA-N 308.406 3.406 30 40 DGEB COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(Cl)c1O 96920992 GBMMNHQMBRNMPL-MKMNVTDBSA-N 318.712 3.376 30 40 DGEB O=C1C(Nc2ccc(O)cc2)=C(Cl)C(=O)c2c(O)cccc21 100248038 IEXMPZXCPNHRCT-UHFFFAOYSA-N 315.712 3.039 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)/C=C/c2ccccc2)c1 103503979 NNCOHBDHZMAGBP-DVQDXYAYSA-N 304.349 3.356 30 40 DGEB CCCCN1C(=O)[C@@H]2CC/C(=N/Nc3ccccc3)C[C@H]2C1=O 108417914 NJHZDCMLNVLLBY-KGGGJSFDSA-N 313.401 3.040 30 40 DGEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OC 408749203 FNCLPWNBIJJNCO-ZDLGFXPLSA-N 312.329 3.173 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(N(CC)CC)o2)C(=O)N1CC 408820833 ZGSXDGPGSHAVGO-BIXSNLIQSA-N 321.446 3.438 30 40 DGEB C=CCN(CC=C)C(=O)c1cccc(C(=O)N(CC=C)CC=C)c1 29334 PPBDDIJTQMOGED-UHFFFAOYSA-N 324.424 3.315 30 40 DGEB COC(=O)c1sc(N/N=C/C=C/c2ccccc2)nc1C 2672699 IUCABQOSGQVZIJ-FYGXEABWSA-N 301.371 3.349 30 40 DGEB C[C@](O)(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 103541472 RSQDKLHYENFHKE-BYPYZUCNSA-N 324.114 3.092 30 40 DGEB COc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1F 44842852 OINJNPFKGDQMEB-VOTSOKGWSA-N 315.300 3.372 30 40 DGEB N#Cc1cc(NC[C@H]2CC=CCC2)ccc1N1CCC(O)CC1 95434060 WDQXFWREYPXRTA-HNNXBMFYSA-N 311.429 3.288 30 40 DGEB COc1cc(C)ccc1O[C@H](C)C(=O)NC1(C#N)CCCCC1 14190222 ZRKTXOOFPRTWEJ-CQSZACIVSA-N 316.401 3.114 30 40 DGEB CN(C)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1 4516873 VNXNJTBLJYTWFZ-UHFFFAOYSA-N 318.380 3.319 30 40 DGEB C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccccc1C#N 7242422 FZNUCTLRFJHOAZ-CYBMUJFWSA-N 305.381 3.486 30 40 DGEB Cc1cccc(OCCN2C(=O)/C(=N\O)c3ccc(C)c(C)c32)c1 46084671 WJCLIMXJSPCWKW-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB N#C[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225661885 HXKLOWPCSSYPHX-ARFHVFGLSA-N 317.797 3.419 30 40 DGEB N/C(=N\c1cccc2ccccc12)Nc1ncccc1[N+](=O)[O-] 225243692 YHFPCPCIWFNSNU-UHFFFAOYSA-N 307.313 3.201 30 40 DGEB CCN(CC)c1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cn1 40153728 HFNMIKHWYOUBRU-UHFFFAOYSA-N 311.345 3.451 30 40 DGEB CCN(CC)S(=O)(=O)/N=C(\O)CC/C=C/c1ccccc1 96416170 BXYLOHRWTQBIFV-XYOKQWHBSA-N 310.419 3.023 30 40 DGEB N#C[C@H](C(=O)c1cnn(-c2ccccc2Cl)c1)c1ccccn1 50205758 DLWDYYUYKGXVTR-ZDUSSCGKSA-N 322.755 3.411 30 40 DGEB COc1cccc(CN(CC2(C#N)CC2)C2CCC(O)CC2)c1 611430293 RBSOQUTWCVINCX-UHFFFAOYSA-N 314.429 3.104 30 40 DGEB N#Cc1ccc(COC(=O)c2c[nH]nc2-c2ccccc2)cc1 25052769 XHGSWNOKVMTJNV-UHFFFAOYSA-N 303.321 3.305 30 40 DGEB CS(=O)(=O)O[C@H]1CC[C@H](c2ccnc3ccc(F)cc32)CC1 1772715038 UBVUUYOCDAGILF-AULYBMBSSA-N 323.389 3.376 30 40 DGEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1Cl 40288066 DPWITJVBUZRAEK-MRXNPFEDSA-N 324.771 3.430 30 40 DGEB N#Cc1cccnc1NCc1nn(-c2ccccc2)c2c1CCC2 52473832 AJYKWTZUWKYCCU-UHFFFAOYSA-N 315.380 3.240 30 40 DGEB Cn1cc(C[C@H](C#N)C(=O)Nc2cccc(O)c2)c2ccccc21 61718727 UNSJXQILTQHHPM-CYBMUJFWSA-N 319.364 3.205 30 40 DGEB C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CCC2=O 118936652 RDZRMCWJXAYYAO-YQAXKJAASA-N 300.398 3.219 30 40 DGEB CCOC(=O)c1sc(N/N=C/c2sccc2C)nc1C 4043268 LVEBRLMECRCEFZ-VGOFMYFVSA-N 309.416 3.444 30 40 DGEB COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)cc1 5342765 QYPRBYLRUZASNE-JCGIZDLHSA-N 324.424 3.381 30 40 DGEB COc1cc(C#N)ccc1OC(=O)c1ccccc1OC(F)F 15988351 SBAUGVGPVRUNAQ-UHFFFAOYSA-N 319.263 3.387 30 40 DGEB N#Cc1c(Cl)nsc1NC[C@H](O)c1ccc(Cl)cc1 71951868 OOOKOZROHZONAI-JTQLQIEISA-N 314.197 3.467 30 40 DGEB C[C@@H](CC(=O)[C@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F 71915989 OZZJALQPVNBGEC-AAEUAGOBSA-N 322.343 3.467 30 40 DGEB Cc1nn(C)c(C)c1/N=C/c1cc(Br)ccc1O 408978433 ZZZQIUJQNYHEAS-VIZOYTHASA-N 308.179 3.256 30 40 DGEB COc1cccc([C@@H](O)CNc2ccc3cc(C#N)ccc3n2)c1 92897298 UPSTVISVVARKHB-SFHVURJKSA-N 319.364 3.261 30 40 DGEB N#Cc1ccncc1NCCC1CCN(CC(F)(F)F)CC1 91733141 RPYMQGZUZZDXAF-UHFFFAOYSA-N 312.339 3.030 30 40 DGEB N#Cc1ccc(CNC(=O)C[C@@H]2CCOc3ccccc32)c(F)c1 96409876 VASUKTVSMCXZDS-AWEZNQCLSA-N 324.355 3.270 30 40 DGEB N#Cc1cccnc1NC1CCN(Cc2ccc(F)cc2)CC1 52467210 RAGBPOAASDCWON-UHFFFAOYSA-N 310.376 3.169 30 40 DGEB CC(C)(C)[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1 53617996 WFKUUUXQBFTMNH-PKOBYXMFSA-N 313.445 3.172 30 40 DGEB C=CCOc1c(Br)cc(CO)cc1Br 219524733 SLWLWPYBZNDXMJ-UHFFFAOYSA-N 321.996 3.269 30 40 DGEB O=C(O/N=C/c1c(-c2ccccc2)nc2sccn12)C1CC1 1387851 MNNQMCGOEWWLKL-LICLKQGHSA-N 311.366 3.350 30 40 DGEB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3Cc2ccc(C#N)cc2)c1 1889098421 KEQHTLFGPSDVHW-DFNIBXOVSA-N 306.413 3.431 30 40 DGEB N#Cc1cc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1C#N 578719 LRTGGNZQUXYRJW-UHFFFAOYSA-N 321.321 3.366 30 40 DGEB COc1ccc(-n2c(N)c(C#N)c(C#N)c2-c2ccccc2)cc1 1647965 XTEFRGALZMWBFT-UHFFFAOYSA-N 314.348 3.478 30 40 DGEB C#Cc1cccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1 12901554 ITZOSONGRZAOOK-IBGZPJMESA-N 321.376 3.478 30 40 DGEB COc1ccc(CCNC2=CC(=O)CC(C)(C)C2)cc1OC 16033463 PUJSHSWJAXGSTB-UHFFFAOYSA-N 303.402 3.109 30 40 DGEB COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)c(OC)c1 20477750 AESGYGWVWSMCBU-UHFFFAOYSA-N 309.369 3.098 30 40 DGEB CC[C@@H](C)c1ccc(N/C(N)=N/CCCc2cnn(C)c2)cc1 72272571 DYTNYQQJBCYVNE-CQSZACIVSA-N 313.449 3.293 30 40 DGEB Cn1cc(C#N)cc1C(=O)N1CC(C)(C)Sc2ccccc21 84673655 CCRSMNQRMGMJKA-UHFFFAOYSA-N 311.410 3.428 30 40 DGEB N#Cc1ccnc(S[C@@H]2CCCN(Cc3ccccc3)C2=O)c1 89683887 UFHIOBWUUPMJKO-MRXNPFEDSA-N 323.421 3.237 30 40 DGEB CC[C@H](NC(=O)Nc1nn(C(C)C)cc1C#N)c1ccncc1 89947974 WZQCTOOAWLKVHQ-AWEZNQCLSA-N 312.377 3.003 30 40 DGEB CC[C@H](C(C)C)S(=O)(=O)/N=C(\O)CCc1ccc(C)o1 95406067 HPZTXZULWCKXLD-CYBMUJFWSA-N 301.408 3.242 30 40 DGEB N#C[C@H](C(=O)[C@H]1CSCCS1)c1nc2ccccc2s1 95455067 LXSOAYPVOOIFLP-BXKDBHETSA-N 320.464 3.321 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(C(=O)O)c1 100944422 YLFXKKSVOKZFPN-YDDPGSGASA-N 321.336 3.126 30 40 DGEB CCCc1ncc(C(=O)[C@H](C#N)C(=O)c2occc2C)s1 102707953 XIEFMWTWNYTQOH-JTQLQIEISA-N 302.355 3.202 30 40 DGEB COc1ccccc1C=Nn1c(S)nnc1-c1ccccc1 253616976 KOCCIGOOMYPEDU-UHFFFAOYSA-N 310.382 3.125 30 40 DGEB N=c1ccn(/C=C/C(=O)c2cccc(Br)c2)cc1 409415806 IDCMDDGOBFTYRF-RMKNXTFCSA-N 303.159 3.084 30 40 DGEB Cn1ncc(C#N)c1NC(=O)c1cccc(Oc2ccccc2)c1 11226408 QDXAWHADEIWQED-UHFFFAOYSA-N 318.336 3.336 30 40 DGEB COc1ccccc1CCC(=O)Oc1ccc(C#N)cc1OC 15940393 LLIDWFQCDOJBJT-UHFFFAOYSA-N 311.337 3.114 30 40 DGEB Cc1nc2cc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)ccc2o1 21794705 GSFKNWZAVBIJDT-NSHDSACASA-N 320.352 3.447 30 40 DGEB N#CCCN(CC1CC1)C(=O)c1ccc(Br)cc1 69699306 UXOKHDQYHIIXDM-UHFFFAOYSA-N 307.191 3.215 30 40 DGEB c1coc(/C(=N\C2CC2)NCc2cccnc2N2CCCCC2)c1 71843671 BHYWOKANHNVBPF-UHFFFAOYSA-N 324.428 3.364 30 40 DGEB CSC[C@H](CCO)Nc1ccc(C#N)c(C(F)(F)F)c1 72293876 HAQKQDLCLFQSOG-NSHDSACASA-N 304.337 3.103 30 40 DGEB CN(C(=O)c1ccnc(OC2CCC2)c1)c1cccc(C#N)c1 89530048 APXBMMFXLNXDFZ-UHFFFAOYSA-N 307.353 3.161 30 40 DGEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3ccc(OC)cc3)C2)C1 96048210 MBNSOHNQAKKGER-OALUTQOASA-N 317.429 3.021 30 40 DGEB C/C(=N/c1ccccc1)C1=C(O)[C@H](Cc2ccccc2)NC1=O 100061735 IHXKJZIDPGITHW-SMEDBKPVSA-N 306.365 3.332 30 40 DGEB C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N/O)[C@@H]2O 100136924 DHGQGHPAXZZPPP-QMFLDTOBSA-N 301.386 3.049 30 40 DGEB in-vitro CC1(C)OB(c2cnc(-c3ccccc3F)s2)OC1(C)C 198095576 HFOJEYIHGCOJOF-UHFFFAOYSA-N 305.183 3.248 30 40 DGEB C=CCOc1cccc(NC(=S)NCCCN2CCCC2)c1 225434728 MIRHDGCSFBXXLQ-UHFFFAOYSA-N 319.474 3.024 30 40 DGEB CC[C@@H](C)Oc1ccc(NC(=O)[C@@](C)(CC)OC)c(C#N)c1 225791537 JABZITPBYUZXOC-SJKOYZFVSA-N 304.390 3.489 30 40 DGEB CC[C@@H](C)Oc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409345326 LLZCMRHCTQNYIM-XBLUXWHVSA-N 308.428 3.058 30 40 DGEB CCc1ncnc(N2CCC(C#N)(c3ccccc3)CC2)c1F 1888906210 DORCEAXYLADUBS-UHFFFAOYSA-N 310.376 3.240 30 40 DGEB CCOc1ccccc1NC(=O)[C@@H](C#N)Cc1cccs1 419770 RGQDHVKLVLSMGI-GFCCVEGCSA-N 300.383 3.468 30 40 DGEB COc1ccccc1CN1CCC(Nc2ncccc2C#N)CC1 54125262 LANUEZGGQKQGRF-UHFFFAOYSA-N 322.412 3.038 30 40 DGEB C=C1[C@@H]2C[C@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C 100350605 CTPRTHUOQXVXOZ-VNQPRFMTSA-N 305.443 3.264 30 40 DGEB Cn1/c(=N\N=C\c2cccc([N+](=O)[O-])c2)sc2ccccc21 100538297 WZLNRMYYOGPPPT-AMRBXKIKSA-N 312.354 3.083 30 40 DGEB CC(C)C(=O)/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21 13302323 RXMPLUXWQSZSHI-CAPFRKAQSA-N 313.788 3.480 30 40 DGEB C/C(=C\C(=O)ONC(=O)c1ccccc1)Nc1ccc(C)cc1 408723304 QIVHYXOMXUHEEM-WYMLVPIESA-N 310.353 3.199 30 40 DGEB CC(C)OCCC(=O)N[C@H](C#N)c1ccc(Cl)c(Cl)c1 68455935 FKJGEWXVCBZYTM-CYBMUJFWSA-N 315.200 3.489 30 40 DGEB C=CCNC(=O)[C@@H](C)Oc1c(C)cc(Br)cc1C 8567183 PZYCHFTUMKEKSD-LLVKDONJSA-N 312.207 3.135 30 40 DGEB COc1cc(C#N)ccc1Cn1c([C@H](C)O)nc2ccccc21 97082418 ZVVDKNONIMPHLD-LBPRGKRZSA-N 307.353 3.018 30 40 DGEB Cc1c(C(=O)n2ncc(C#N)c2N)oc2c1ccc1ccccc12 89568307 PWURYVLXIWWZLL-UHFFFAOYSA-N 316.320 3.233 30 40 DGEB CC[C@H](C)Oc1ccccc1/C=N\n1cnc2ccccc2c1=O 408601986 MSEQMMVEWANCCB-HKMXWPIPSA-N 321.380 3.456 30 40 DGEB Cn1cccc1/C=C1\S/C(=N/c2ccccc2F)NC1=O 35647119 UPELSVIGXAOQCN-LCYFTJDESA-N 301.346 3.056 30 40 DGEB C/C(=N\NC(=S)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 33318874 YUVWABRKWDOLSD-GZTJUZNOSA-N 314.370 3.305 30 40 DGEB O=c1[nH]c2ccc(/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2[nH]1 3151328 ODNPZJZZQOFBKP-FRKPEAEDSA-N 316.704 3.168 30 40 DGEB O=C1CSC(=S)N1/N=C\c1ccc(Cl)c(Cl)c1 5080382 YZZLRGBRYNROGV-PQMHYQBVSA-N 305.211 3.188 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(C)cc1 183918 MMRHGDQBGXEKHH-QGZVFWFLSA-N 323.348 3.190 30 40 DGEB C=CCOc1ccccc1NS(=O)(=O)c1ccc(C)cc1 2187155 ZEYKKDQXEAYYNV-UHFFFAOYSA-N 303.383 3.361 30 40 DGEB CCc1ccc(S(=O)(=O)Nc2ccccc2/C(C)=N\O)cc1 5260035 DITJMTMAGYLDJN-ATVHPVEESA-N 318.398 3.248 30 40 DGEB COc1cc2c(cc1OC)CN(Cc1cccc(C#N)c1)CC2 5324140 MTXBTVAVTLIONV-UHFFFAOYSA-N 308.381 3.134 30 40 DGEB Cc1cccc(C)c1NC(=S)N/N=C/c1cccc(O)c1O 6288240 KXNIMQFLTXNOIK-RQZCQDPDSA-N 315.398 3.035 30 40 DGEB N#C[C@@H](C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 12559981 JSIFENKJMKKAJU-LLVKDONJSA-N 324.723 3.331 30 40 DGEB COc1ccc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 12569734 BEBXUTPGKAKOLZ-LCYFTJDESA-N 309.277 3.066 30 40 DGEB C#Cc1cccc(NC(=O)NCCO[C@@H]2CCCC[C@@H]2C)c1 40105543 CJTKKNHNAHIUJE-WMLDXEAASA-N 300.402 3.385 30 40 DGEB COc1cccc(S(=O)(=O)/N=C(\O)CCC2CCCC2)c1 58186289 VOBCVPZGTPFRKA-UHFFFAOYSA-N 311.403 3.311 30 40 DGEB CC(=O)Nc1cc(F)c(F)cc1NCc1ccc(C#N)cc1 69538744 XAYURFOFJGEWCR-UHFFFAOYSA-N 301.296 3.407 30 40 DGEB N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1 76068425 RXBRJYYIRARJQU-BQYQJAHWSA-N 319.773 3.019 30 40 DGEB N#Cc1cccc(CNC[C@@H]2CCN(CCc3ccccc3)C2)c1 96403994 CKADLNIWGLDUCP-NRFANRHFSA-N 319.452 3.212 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(OC)c(OC)c2)C(=O)N1CC 101012769 OVOZWPPCFRSIBR-IAENUNMASA-N 320.414 3.016 30 40 DGEB CC(C)CCN1C(=O)/C(=N\Nc2ccccn2)c2ccccc21 102051476 ORBIDNHSEXKXBJ-FXBPSFAMSA-N 308.385 3.291 30 40 DGEB C=CCn1c(SCc2cccnc2)nnc1-c1ccncc1 1225105 ZGNXKXBLYXRAST-UHFFFAOYSA-N 309.398 3.213 30 40 DGEB CCOc1ccccc1[C@H](O)C1=CC(=O)c2ccccc2C1=O 2044390 ADSZMMXDLQQAOC-IBGZPJMESA-N 308.333 3.124 30 40 DGEB CN(C)/C=N/N(C)c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-] 4277481 GUGRDDCHMDDYFZ-OMCISZLKSA-N 324.690 3.208 30 40 DGEB Cc1nc2scc(C)n2c1/C=N/Nc1ccccc1C(=O)O 5072257 HCWJXNQUKNUQFE-FRKPEAEDSA-N 314.370 3.157 30 40 DGEB C=CCOC(=O)c1sc(N/N=C/c2ccccc2)nc1C 6418266 BNWDNPHSMHRLDJ-MHWRWJLKSA-N 301.371 3.240 30 40 DGEB Cc1sc2nc(COc3ccccc3C#N)nc(N)c2c1C 10394272 LMUCWTKOGKURBX-UHFFFAOYSA-N 310.382 3.341 30 40 DGEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)C(C)C)c2)c1 12758030 DFUGTRVISQDWMZ-UHFFFAOYSA-N 321.376 3.468 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cccc(OC)c1O 14094818 QYFUFWVNDFENBF-QGZVFWFLSA-N 310.353 3.153 30 40 DGEB N#Cc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1 28701281 QELQMRHSHIQJNX-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB CCNC(=S)N/N=C/c1cc(C(C)C)c(OCC)cc1C 33646066 KWHNVVRLMJUSSG-VCHYOVAHSA-N 307.463 3.335 30 40 DGEB CN(C(=O)CCc1ncc(-c2ccccc2)o1)C1(C#N)CCC1 58280075 COZJQFGCNLNWJM-UHFFFAOYSA-N 309.369 3.179 30 40 DGEB CCOc1ccc(C#N)cc1NCC(=O)N1CCCCCCC1 65607022 QLGHSRVAAGXEAQ-UHFFFAOYSA-N 315.417 3.162 30 40 DGEB Cc1cc(C)n(Cc2cccc(C(=O)N(C)C3(C#N)CCC3)c2)n1 69419024 KAVODTXFVBWFAG-UHFFFAOYSA-N 322.412 3.067 30 40 DGEB N#Cc1nccnc1Sc1nnc(-c2cc3ccccc3o2)o1 75094132 XEZRWBNTDKJOIP-UHFFFAOYSA-N 321.321 3.296 30 40 DGEB Cc1cc(NCCN(C)C2CC2)n2c(nc3ccccc32)c1C#N 84109986 ZRSSUTPGLOZWTH-UHFFFAOYSA-N 319.412 3.174 30 40 DGEB N#CCNC(=O)CNc1ccccc1Oc1ccccc1Cl 96450104 WOGUXZUOLFWTKQ-UHFFFAOYSA-N 315.760 3.184 30 40 DGEB CCCCOc1ccc(NC(=O)[C@](C)(CC)OC)c(C#N)c1 225791507 IYQZDYYYQPMMJP-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@@H]3CC[C@]21C 253629634 JYILPERKVHXLNF-GAZIBBPMSA-N 300.442 3.284 30 40 DGEB C=CCN(Cc1csc(-c2cnn(C)c2)n1)C1CCCC1 60479068 GVFULKPNSAHFNP-UHFFFAOYSA-N 302.447 3.474 30 40 DGEB Cc1ccc2c(c1)SC(=C1C=CC(=NS(C)(=O)=O)C=C1)N2 58158083 XFKZGUSNOCSIIG-UHFFFAOYSA-N 318.423 3.251 30 40 DGEB O=C(COc1ccc(/C=N/O)cc1)Nc1ccc(Cl)cc1 103608766 XSIOPQTVNHMBMB-RQZCQDPDSA-N 304.733 3.166 30 40 DGEB CCCc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1 5470290 QCACKIHYEGNZFJ-NBVRZTHBSA-N 316.426 3.342 30 40 DGEB C=CCCC(=O)N(Cc1ccccc1F)C1CCN(C)CC1 68113697 BMEZPHWYFWVRQZ-UHFFFAOYSA-N 304.409 3.215 30 40 DGEB CC(=O)Nc1cccc(/C(C)=N/Nc2cccc([N+](=O)[O-])c2)c1 7778917 YPZHQGUQCWQYPQ-WOJGMQOQSA-N 312.329 3.389 30 40 DGEB N#CCCN(C(=O)c1ccnc(Cl)c1)c1ccc(F)cc1 71893408 IOAXXRVLQOBDHD-UHFFFAOYSA-N 303.724 3.435 30 40 DGEB Cc1cc(S(=O)(=O)Nc2cccc(C#N)c2)cc(C)c1F 78234938 CIPALJDDKKLUET-UHFFFAOYSA-N 304.346 3.115 30 40 DGEB CCCC(=O)N[C@H](C#N)c1nnc(Nc2ccc(C)cc2)s1 35681780 LQCDFVNSYHLSJS-GFCCVEGCSA-N 315.402 3.071 30 40 DGEB C=CCn1nc(C)c(CCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1C 72242970 XVPLOHUDYAENSW-OKILXGFUSA-N 303.450 3.123 30 40 DGEB C=CCNC(=O)c1ccc(OC)c(COCc2ccccc2)c1 224457243 WFYCMYWYOWZHGU-UHFFFAOYSA-N 311.381 3.328 30 40 DGEB CCOC(=O)c1cn(Cc2ccccc2)c2c1/C(=N/O)CCC2 45796202 JQKCNNLBGLHCDY-XDJHFCHBSA-N 312.369 3.228 30 40 DGEB N#Cc1cccc(CNC[C@@H](c2ccco2)N2CCCCC2)c1 53095669 MRSBUUKJEJQGHR-SFHVURJKSA-N 309.413 3.468 30 40 DGEB C=CCNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl 4516974 AGMKEFQETOTDPD-UHFFFAOYSA-N 319.836 3.420 30 40 DGEB CN(C)/C=N\C(=S)Nc1ncc(C(F)(F)F)cc1Cl 100256525 PKITYZFUJSLINF-BNCCVWRVSA-N 310.732 3.041 30 40 DGEB CC(=O)Nc1cc[n+]([C@H](C)C(=O)c2ccc(Cl)cc2)cc1 2930613 SUKVUXFVBCHCRA-LLVKDONJSA-O 303.769 3.030 30 40 DGEB COc1ccc2c(c1C)O/C(=C\c1ccc3c(c1)OCO3)C2=O 6074090 RTZCFHLLJRGSOP-PXNMLYILSA-N 310.305 3.349 30 40 DGEB biogenic C=C(C)CN1C(=O)N[C@](C)(c2ccc(Cl)c(Cl)c2)C1=O 8526854 XAQVVNYREJQDPJ-CQSZACIVSA-N 313.184 3.337 30 40 DGEB Clc1cccc(/C=N\N2CCN(Cc3ccccc3)CC2)c1 13112081 KBUIURUSSHIMGT-ZHZULCJRSA-N 313.832 3.492 30 40 DGEB CN(C)CCN(C)CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1 19364931 KIFWJXZJCIYRCX-DHZHZOJOSA-N 322.880 3.442 30 40 DGEB C(#CCN1CCOCC1)COC(c1ccccc1)c1ccccc1 19369555 NCQXQTFNCIQXSK-UHFFFAOYSA-N 321.420 3.128 30 40 DGEB COCCSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 20573581 CBGUWHYFFXWYKB-UHFFFAOYSA-N 317.458 3.171 30 40 DGEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccccc1 40554980 FREYMPQDOPNHDX-UHFFFAOYSA-N 322.412 3.154 30 40 DGEB CC(C)(C#N)C(=O)NCc1ccnc(Oc2ccc(F)cc2)c1 58424129 VRNSNAXKHUBPHK-UHFFFAOYSA-N 313.332 3.179 30 40 DGEB N#Cc1cc(F)c(N[C@@H]2CCO[C@@]3(CCSC3)C2)c(F)c1 95971035 MGTYLCNVRSROAV-ABAIWWIYSA-N 310.369 3.303 30 40 DGEB COc1cccc(C=Nn2c(S)nnc2-c2ccc(C)cc2)c1 252429328 DFBVMZYDXSFUIN-UHFFFAOYSA-N 324.409 3.433 30 40 DGEB N#Cc1cc(N2CC(COc3cccnc3)C2)nc2ccccc12 1775973687 QMNDJRGMXZNFIW-UHFFFAOYSA-N 316.364 3.017 30 40 DGEB C=CCN(CC=C)C(=O)c1ccc(C(=O)N(CC=C)CC=C)cc1 29376 RXSSIIDGKXARIZ-UHFFFAOYSA-N 324.424 3.315 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(F)cc1 67033 MHCKXZPHLUVGDF-HNNXBMFYSA-N 312.348 3.075 30 40 DGEB CC1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C)C1=O 4275629 QPOLNCLDOZWETF-UHFFFAOYSA-N 321.380 3.032 30 40 DGEB CSc1nc2n(n1)[C@@H](c1ccccc1)C1=C(CCCC1=O)N2 4436042 FGWNSAWYOJQWAA-AWEZNQCLSA-N 312.398 3.022 30 40 DGEB N#Cc1cccc(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 8430141 JBCBOFNLGZREAA-UHFFFAOYSA-N 319.408 3.084 30 40 DGEB O=C1CS/C(=N\N=C\c2cccs2)N1Cc1ccccc1 8643119 SPONOQYHOANWPM-CEIRTLRLSA-N 315.423 3.214 30 40 DGEB CCCCCOc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1 12940795 PTYKVDAFYJLISA-LDADJPATSA-N 314.389 3.093 30 40 DGEB Cc1ccsc1CN(C)[C@@H](C)C(=O)Nc1sccc1C#N 14135382 KXARCOQMVAPPJJ-NSHDSACASA-N 319.455 3.449 30 40 DGEB N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 17368296 YPYSCYQLYMLSMC-BJMVGYQFSA-N 307.309 3.313 30 40 DGEB C/C(=N\NC(=S)Nc1cccnc1)c1ccc2c(c1)CCC2 45925196 ANNWMAPTNKWGAZ-UDWIEESQSA-N 310.426 3.281 30 40 DGEB COC(C)(C)C[C@@H](C)NC(=O)N[C@@H](C)c1ccc(C#N)cc1 76069683 DJSSABHOULKMHC-OLZOCXBDSA-N 303.406 3.122 30 40 DGEB CCC[C@H](C#N)NC(=O)c1cccc(COc2ccc(C)nc2)c1 79310118 VOKGHBHFCVFKJV-QGZVFWFLSA-N 323.396 3.391 30 40 DGEB N#Cc1ccnc(S[C@H]2CCCN(Cc3ccccc3)C2=O)c1 89683885 UFHIOBWUUPMJKO-INIZCTEOSA-N 323.421 3.237 30 40 DGEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OCC 96193676 AXODFWSBSNHTJN-WDZFZDKYSA-N 309.749 3.454 30 40 DGEB C=C(C)CN(CC)C(=O)CSc1nc2ncc(Cl)cc2[nH]1 6498329 JZZULWKJZPLGMG-UHFFFAOYSA-N 324.837 3.128 30 40 DGEB C=CCNC(=O)CSc1nc(C)nc2sc(C)c(C)c12 6879060 YSPXZSQZQVYOAA-UHFFFAOYSA-N 307.444 3.011 30 40 DGEB Cc1ccc(-n2c(SCCC#N)nnc2N2CCCC2)cc1 7256550 QWKZVRSMCRMPGF-UHFFFAOYSA-N 313.430 3.182 30 40 DGEB Fc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1 15923823 YZTCCYCTSVSZAJ-OVCLIPMQSA-N 304.375 3.317 30 40 DGEB N#Cc1cccc(/C=C/C(=O)c2ccc3c(c2)CCC(=O)N3)c1 69565477 OCXYXRPUOBPEKT-XBXARRHUSA-N 302.333 3.339 30 40 DGEB N#Cc1c(F)cccc1NCc1ccccc1CN1CCCC1=O 78393934 UBRDXHUYYPLABT-UHFFFAOYSA-N 323.371 3.432 30 40 DGEB CC(C)N(CC#CCNC(=O)Nc1c(F)cccc1F)C(C)C 75164523 ZWBCTHRCYNBHLP-UHFFFAOYSA-N 323.387 3.209 30 40 DGEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1 225859725 LGGLCOABGVCSND-UHFFFAOYSA-N 310.401 3.169 30 40 DGEB Cc1cc(C)n(/N=C/c2ccc3ccccc3c2)c(=O)c1C#N 116546 BBNWZROEVRXJEH-CIAFOILYSA-N 301.349 3.372 30 40 DGEB COc1ccc(OC)c(/C=N/OCc2cccc([N+](=O)[O-])c2)c1 15554373 KMHBBXNPZOXJIP-LICLKQGHSA-N 316.313 3.163 30 40 DGEB C=CCNc1nc(Nc2ccc(C)c(C)c2)c2cnn(C)c2n1 17052958 CDFQPWMRVYBNJW-UHFFFAOYSA-N 308.389 3.322 30 40 DGEB C#CCn1/c(=N/C(=O)c2ccco2)sc2cccc(Cl)c21 4478647 KZTFHVJDPZEMLW-ICFOKQHNSA-N 316.769 3.324 30 40 DGEB CCn1c(SCC#N)nnc1-c1ccc(OC(F)F)cc1 2791539 JGWBHXFJNKPPIG-UHFFFAOYSA-N 310.329 3.182 30 40 DGEB CCc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 23375011 LSRXLABQVYMXPM-UHFFFAOYSA-N 305.195 3.182 30 40 DGEB CCc1ccc(OCC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1 3263833 PJBWJSSFJVHFCU-HNNXBMFYSA-N 319.364 3.381 30 40 DGEB Cc1ccc([C@@H](CNC(=O)Nc2cccc(C#N)c2)N(C)C)cc1 58060477 ITGILJYWDMZVOA-GOSISDBHSA-N 322.412 3.291 30 40 DGEB COc1ccc(N/C=C(\C(C)=O)C(=O)Nc2ccccc2)cc1 100364428 DLHKSLGVTMSIIO-SFQUDFHCSA-N 310.353 3.219 30 40 DGEB Cn1c(SCc2cccc(C#N)c2)nc2sccc2c1=O 9503917 LRGWMMLBZYOTHE-UHFFFAOYSA-N 313.407 3.159 30 40 DGEB COc1ccc(/C=N/Nc2ncnc3ccccc23)c(OC)c1 4536760 AJKDRUZYDCKUHM-KEBDBYFISA-N 308.341 3.093 30 40 DGEB CN(Cc1ccc(Cl)s1)C(=O)COc1cccc(C#N)c1 14248769 FTOAKOQYMUZAPQ-UHFFFAOYSA-N 320.801 3.311 30 40 DGEB N#Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1 71825257 NVHFGZHQWXSFSV-UHFFFAOYSA-N 309.388 3.456 30 40 DGEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCCC1 8142315 DPCSMBJVXHCQMR-GFCCVEGCSA-N 317.458 3.311 30 40 DGEB Cc1cc(NC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)no1 72311219 QZAMHMHISLUPME-UHFFFAOYSA-N 323.274 3.175 30 40 DGEB COc1ccc(/N=C\c2ccc(N3CCOCC3)c(F)c2)cc1 409137029 SWZRLBCAKQFIOJ-MOSHPQCFSA-N 314.360 3.422 30 40 DGEB Cc1ccc(NC(=O)COc2ccccc2/C=N\O)cc1Cl 409266001 VPYWIYUIPNWNML-NVMNQCDNSA-N 318.760 3.474 30 40 DGEB CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1cc(C#N)ccn1 72203755 HUTUGZFDQXARRX-CQSZACIVSA-N 317.389 3.122 30 40 DGEB CCOC(=O)Nc1ccc(NCc2ccc(C)cn2)cc1C#N 195555842 XPCIKVWOIWBAKR-UHFFFAOYSA-N 310.357 3.442 30 40 DGEB N#Cc1cccc(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)c1 85491410 DSOBBXRDWIFJGE-GOSISDBHSA-N 318.376 3.436 30 40 DGEB C=C(C)CN(CC)C(=O)NC[C@@H]1CCO[C@@H]1c1ccccc1 74575283 TUCIGJFBSOWRCJ-DLBZAZTESA-N 302.418 3.372 30 40 DGEB C=CCN1C(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)SC1=S 32751905 PRTBBNGTFNBAGM-WQLSENKSSA-N 320.395 3.290 30 40 DGEB COc1ccc(/N=C2/C(=O)N3CCCc4cccc2c43)cc1OC 2235881 HNANOLSCHGWILW-LVZFUZTISA-N 322.364 3.117 30 40 DGEB C=CCOc1ccccc1NC(=O)c1cc(-c2ccccn2)n[nH]1 12147431 FVDGVESVYDVIQU-UHFFFAOYSA-N 320.352 3.289 30 40 DGEB Cc1csc(C2=C(N)N(C3CCCCCCC3)CC2=O)n1 13692905 UCKUFENFJKARBK-UHFFFAOYSA-N 305.447 3.076 30 40 DGEB CN(CCC/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 23425170 WLFCTQDREALENF-QGOAFFKASA-N 313.357 3.246 30 40 DGEB N#Cc1ccccc1CSCCNC(=O)c1cc(Cl)c[nH]1 32768796 JJABDFMCUYMESS-UHFFFAOYSA-N 319.817 3.203 30 40 DGEB Cc1nccn1-c1ccc(CNCc2cccc(C#N)c2)cc1F 58114079 QOOQNPPGWSBLMO-UHFFFAOYSA-N 320.371 3.481 30 40 DGEB N#Cc1cccnc1NC[C@@H](O)c1cccc(C(F)(F)F)c1 69893720 JVKPHIJEJMFMQK-CYBMUJFWSA-N 307.275 3.118 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)nc1 96432791 RXXVYYFJIOMYFB-UHFFFAOYSA-N 323.743 3.045 30 40 DGEB O=S(=O)(/N=C(\O)CCc1ccsc1)c1cccc(F)c1 96442701 OHLRGCKGFJLFLA-UHFFFAOYSA-N 313.375 3.165 30 40 DGEB O/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 104302958 UQVOYAXWHHOBQI-QGMBQPNBSA-N 301.186 3.111 30 40 DGEB O=C(/C=C(\Nc1cccc(O)c1)c1ccncc1)C(F)(F)F 408737652 FUSQPKFQTRCOMC-LCYFTJDESA-N 308.259 3.372 30 40 DGEB C#CCN1C(=O)S/C(=C\c2cc(C)n(C3CC3)c2C)C1=O 409134090 OSFVFTOWEHVXCW-ZROIWOOFSA-N 300.383 3.109 30 40 DGEB Cc1nccc([C@@H]2CCCN(c3nc(C#N)c(Cl)s3)C2)n1 585097937 CRDHHYZLFWNEAU-SNVBAGLBSA-N 319.821 3.151 30 40 DGEB CCOc1ccc(C#N)cc1NC(=O)N[C@H](C)c1cccnc1 56560851 CGPVLFQVOYQCMZ-GFCCVEGCSA-N 310.357 3.235 30 40 DGEB CCOC(=O)C1CCN(CC#C[C@@]2(C)CCCC(C)(C)O2)CC1 6668841 BRLJMXBCXSXEHS-LJQANCHMSA-N 321.461 3.003 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCCC3)o2)nc1 408749363 GDMNHTWBSNQQFC-BOPFTXTBSA-N 315.333 3.019 30 40 DGEB FC(F)(F)C(CCOC[C@H]1CO1)(C(F)(F)F)C(F)(F)F 1083807060 XGQTWEQHTQQYDY-YFKPBYRVSA-N 320.151 3.465 30 40 DGEB COCc1cc(C)nc2sc(N)c(N/C(C)=C/C(C)=O)c12 4708259 OVQHVGOZTBDDIN-VMPITWQZSA-N 305.403 3.238 30 40 DGEB COc1cccc(/N=C/c2cc(OC)cc([N+](=O)[O-])c2O)c1 60299 YUKUOMJGMZGDIO-CXUHLZMHSA-N 302.286 3.068 30 40 DGEB Cn1/c(=N/N=C/c2ccc([N+](=O)[O-])cc2)sc2ccccc21 101930439 SHUAXCLPZOVZGO-PDTIZXBLSA-N 312.354 3.083 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1OC 4367487 UTPDEDVSUZRNQN-RUDMXATFSA-N 314.337 3.314 30 40 DGEB biogenic CCc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3C)S2)cc1 5376785 FZQHVGHLCYXRFF-RVDMUPIBSA-N 311.410 3.479 30 40 DGEB COc1ccc(/C(C)=N/Nc2nncc3ccccc23)c(O)c1 7780267 NWHPSDMOWKENLQ-YBFXNURJSA-N 308.341 3.180 30 40 DGEB O=C(O)c1ccc(N/N=C/c2ccc(-n3ccnc3)cc2)cc1 7899948 YQUJCPXLJLEAIZ-YBFXNURJSA-N 306.325 3.017 30 40 DGEB CCOc1ccc(C(=O)c2c(N)c(C#N)c3ccccn23)cc1 9316402 BMKCOVQFKDFODN-UHFFFAOYSA-N 305.337 3.023 30 40 DGEB N#CC1(NC(=O)CNc2cc(Cl)cc(Cl)c2)CCCC1 15290832 MHOIVTCUHMVGCM-UHFFFAOYSA-N 312.200 3.358 30 40 DGEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1cccc(F)c1 28915627 CGWDHIPZXSZVFB-NVNXTCNLSA-N 307.390 3.358 30 40 DGEB COC(=O)CCC/C=C/CC1=C[C@@H](O[C@@H]2CCCCO2)CC1=O 39304225 VDKRCABVOSBFSK-CMQIENFKSA-N 322.401 3.087 30 40 DGEB C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 48664598 QGBWMNILLJRXFJ-IINYFYTJSA-N 312.822 3.069 30 40 DGEB N#Cc1cccc(SCCn2cnc3ccsc3c2=O)c1 89780781 UYOQVLJJIGAACM-UHFFFAOYSA-N 313.407 3.122 30 40 DGEB Cc1ccc(C)c2c1s/c(=N\C(=O)c1ccc(C#N)cc1)n2C 100908739 JZXASVZWPYWSSG-ZZEZOPTASA-N 321.405 3.469 30 40 DGEB C=CCOc1ccc(NC(=O)COc2cccc(OC)c2)cc1 222789529 XKPQGIQZSNVWOH-UHFFFAOYSA-N 313.353 3.278 30 40 DGEB CCOC(=O)c1sc(Cc2ccccc2F)c(C#N)c1N 225850276 HYICNYZHAMIZDF-UHFFFAOYSA-N 304.346 3.109 30 40 DGEB Cc1cccc([N+](=O)[O-])c1C(=O)N[C@H](C)c1cccc(C#N)c1 252508172 XFJCLECCWRXOSD-GFCCVEGCSA-N 309.325 3.266 30 40 DGEB NC(=O)Cn1cc(/C=N/c2ccc(F)cc2F)c2ccccc21 409384876 GKZSRLODLKHOAU-ODCIPOBUSA-N 313.307 3.155 30 40 DGEB CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(B2OC(C)(C)C(C)(C)O2)C1 725326801 XJMLPJYQVGTEDM-BZNIZROVSA-N 309.215 3.090 30 40 DGEB COc1ccc(N2C(=O)CC[C@@]2(C#N)c2ccc(OC)cc2)cc1 216874 CJSCCTSFRCHEDN-LJQANCHMSA-N 322.364 3.250 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1 6049457 XGFQJDUPRLVBRX-KRWDZBQOSA-N 317.348 3.069 30 40 DGEB Cc1cccc(/C(N)=N/OC(=O)c2ccc(C)c(Cl)c2)c1 12655288 LTHYFLYBRHPYOU-UHFFFAOYSA-N 302.761 3.434 30 40 DGEB CCN(CC(=O)Nc1sccc1C#N)c1ccc(F)cc1 57620797 AUJUNBSKZAMESG-UHFFFAOYSA-N 303.362 3.224 30 40 DGEB COc1ccccc1[C@H](C)N[C@@H](C)C(=O)Nc1ccccc1C#N 57679400 VLNSERAETLKFLW-KBPBESRZSA-N 323.396 3.245 30 40 DGEB C[C@@H](SCC(=O)N(CCC#N)CCC#N)c1ccc(F)cc1 58307719 IAZNVIDEHUXTAQ-CYBMUJFWSA-N 319.405 3.276 30 40 DGEB N#Cc1cccc(CNC[C@H]2CCN(c3ccc(F)cc3)C2)c1 71825401 ZKMHZOSQJALLLA-QGZVFWFLSA-N 309.388 3.313 30 40 DGEB Cc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c(C)c1 72331274 GNSVNHWMUIUWBD-UHFFFAOYSA-N 319.408 3.138 30 40 DGEB C#CCOC(=O)c1ccc(-c2ccc(N)cc2Br)o1 73640335 QEUYOVVCKZNPQK-UHFFFAOYSA-N 320.142 3.081 30 40 DGEB CC(C)(CO)CCCNC(=O)Nc1ccc(C(C)(C)C#N)cc1 96433983 CPLNPALYYJOKOH-UHFFFAOYSA-N 317.433 3.408 30 40 DGEB CCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@H]1c1ccccc1 34320 UFWCPPZHUZPDQI-WBVHZDCISA-N 316.364 3.226 30 40 DGEB N#CCCN(CCC#N)C(=O)Nc1cccc(C(F)(F)F)c1 4917131 ANVFMGAIVYPCSG-UHFFFAOYSA-N 310.279 3.367 30 40 DGEB CC(C)c1ccc(C(=O)CSc2ncc(C#N)c(N)n2)cc1 23106073 JYFBSKKAQVFJBD-UHFFFAOYSA-N 312.398 3.029 30 40 DGEB COc1cc(O)c(C(=O)/C=C\c2ccc(O)cc2)c(OC)c1 33767833 UXUFMIJZNYXWDX-YVMONPNESA-N 300.310 3.011 30 40 DGEB N/C(=N\OCc1coc(-c2cccs2)n1)c1ccsc1 40466408 LORHMYXBSKOXRN-UHFFFAOYSA-N 305.384 3.302 30 40 DGEB Cc1ccn2cc(CNc3snc(Cl)c3C#N)nc2c1 48706790 MSQJGHXKLLAVAQ-UHFFFAOYSA-N 303.778 3.236 30 40 DGEB C[C@H](/C(O)=N/S(=O)(=O)CC(C)(C)C)c1ccc(F)cc1F 78948304 IAAPQDZYZWZXJW-VIFPVBQESA-N 319.373 3.401 30 40 DGEB CC[C@@H](CNc1ncnc2c1cnn2CCC#N)c1ccccc1 97199666 PUYDYOQJXZXJEL-AWEZNQCLSA-N 320.400 3.346 30 40 DGEB CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]2C=O)cc1 242722746 XTUASSYGRGTCIO-RCCFBDPRSA-N 314.406 3.004 30 40 DGEB C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@@H]3C[C@H]12 9360590 VMSHHLDIVCLEKR-BMGDNIKJSA-N 303.446 3.396 30 40 DGEB C/N=C1/S/C(=C\c2cc(Br)cs2)C(=O)N1C 15227027 CBEKRPFORXIZIH-DIXMKNLJSA-N 317.233 3.043 30 40 DGEB CCCCNC(=S)N(C)/N=C/c1ccc(N2CCCC2)cc1 36843839 OREPVLOOKLDGJI-XMHGGMMESA-N 318.490 3.227 30 40 DGEB C#CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCC)cc1 54701995 SOOLMIPUCVYVHR-GOSISDBHSA-N 306.365 3.285 30 40 DGEB Cn1cc(/C=N/N2C(=O)C[C@H]2c2ccccc2)c2ccccc21 71280615 NZWJKGXYIPTIJK-TYJAPOHBSA-N 303.365 3.486 30 40 DGEB N#CCCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1 96009682 NEDYEWFORLFVSY-UHFFFAOYSA-N 320.352 3.166 30 40 DGEB CC(=O)Nc1cccc(CSc2nnc(C)c(C)c2C#N)c1 96500544 QOGVJVROQVGCBC-UHFFFAOYSA-N 312.398 3.216 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)CO2 96993436 ZLOWBJRSVFGQLM-WQLSENKSSA-N 311.293 3.262 30 40 DGEB COc1cc(C)c(/C=N/n2c(C)nnc2S)cc1C(C)C 408876652 MWUCWUCWWVOSJD-LZYBPNLTSA-N 304.419 3.198 30 40 DGEB CCc1ccccc1NC(=O)COc1cc(C)c(C#N)c(C)n1 585122850 BSPBVPBAIVIAAR-UHFFFAOYSA-N 309.369 3.150 30 40 DGEB Cc1cccc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)n1 9368949 PGKZQAQKISYMFY-GFCCVEGCSA-N 322.393 3.093 30 40 DGEB CCOCCCNc1oc(-c2ccc(OC)cc2)nc1C#N 27460163 VERDIWTWLYAAEE-UHFFFAOYSA-N 301.346 3.060 30 40 DGEB COc1cccc([C@H](CNc2ncccc2C#N)N2CCCC2)c1 40160637 MOZVJYGHVKFSKX-SFHVURJKSA-N 322.412 3.211 30 40 DGEB CCN(CC)c1ccc(NC(=O)Nc2cccc(C#N)c2)cn1 48354309 DDXOKDGLSFNHRH-UHFFFAOYSA-N 309.373 3.443 30 40 DGEB C[C@H](Sc1ncc(C#N)c(N)n1)c1ccc(OC(F)F)cc1 58170998 ICIFPFUXDYWVCV-QMMMGPOBSA-N 322.340 3.385 30 40 DGEB C=CCN(CC=C)C(=O)c1cc(OCC)n(-c2ccccc2)n1 72264732 FXXGDPYITMKLHE-UHFFFAOYSA-N 311.385 3.085 30 40 DGEB C=CCN(CC=C)C(=O)CCn1ncc2ccc(Cl)cc21 96181998 MCQHIVKRJVTIFA-UHFFFAOYSA-N 303.793 3.280 30 40 DGEB CC[C@@H](CC#N)NC(=O)Nc1cc(F)ccc1OC(F)F 97141437 COKUXEWZSZVZQF-VIFPVBQESA-N 301.268 3.241 30 40 DGEB CCOc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2C)cc1 100005503 YFDNLNQJZBGSQP-JZJYNLBNSA-N 322.368 3.276 30 40 DGEB N#Cc1ccccc1Cn1cccc1CNc1nnc(C2CC2)o1 187890915 CNFNLXTUYJBOGI-UHFFFAOYSA-N 319.368 3.281 30 40 DGEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)[C@H]3CC[C@H](C)CC3)[C@H]2C1 1565553637 GSMJRPZPHSTVEY-ATIWLJMLSA-N 321.461 3.021 30 40 DGEB N#CC1(c2ccccc2)CCN(c2cc(C3CC3)ncn2)CC1 1888904052 DMJNBFUCZKGIOF-UHFFFAOYSA-N 304.397 3.416 30 40 DGEB N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1 4685173 FEEOVHRXTFJXBV-UHFFFAOYSA-N 309.152 3.471 30 40 DGEB COc1ccc(/C(=N/O)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 5526803 FQBOLMUTDDLPMN-VVWDJWGFSA-N 311.337 3.406 30 40 DGEB CCc1nn2c(=O)c(CCC#N)c(C)[nH]c2c1-c1ccc(F)cc1 10338590 KEVJLZHZGKVESV-UHFFFAOYSA-N 324.359 3.156 30 40 DGEB C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1O 12649915 UNNYCIADIRNASM-BULSJCKZSA-N 315.423 3.396 30 40 DGEB COc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OC(C)C 20058635 PNIKFFGEDOIBEC-WZUFQYTHSA-N 309.749 3.452 30 40 DGEB COc1ccc(C)cc1NC(=O)Cn1cc(C#N)c2ccccc21 51319136 IHKJNUJHMWDSMY-UHFFFAOYSA-N 319.364 3.469 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CSc1cccc2cccnc12 57469192 XYHQLRIXFFFZBX-KRWDZBQOSA-N 313.426 3.381 30 40 DGEB CCOc1ccccc1NC(=O)[C@@H](C#N)Cc1ccccc1OC 57524863 BHYGMPIYTIVWKO-OAHLLOKOSA-N 324.380 3.415 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]1c1cccc(F)c1 69492919 VLWAZMWPVPSBJM-MSOLQXFVSA-N 323.371 3.267 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]1CC(=O)Nc2ccccc21 75094627 XRYKXRDKBCTTSP-GFCCVEGCSA-N 322.324 3.004 30 40 DGEB COc1ccc([C@@H](C#N)NC(=O)CC2=CCCCC2)c(OC)c1 78610131 YZMYMSURGDDZGF-MRXNPFEDSA-N 314.385 3.275 30 40 DGEB C[C@@H](C(=O)N[C@@H](C#N)c1ccccc1Cl)C1CCOCC1 95439533 PUTHOXOGEXOAGR-ABAIWWIYSA-N 306.793 3.084 30 40 DGEB C=CCOCc1cncc2c1CCN(Cc1ccsc1)C2 96189356 PRWMGBIMFVAKGC-UHFFFAOYSA-N 300.427 3.404 30 40 DGEB C/C(=N\O)c1sc(-c2nc(C)c(/C(C)=N/O)s2)nc1C 104292007 CGLXPXSSJZXUCA-BGPOSVGRSA-N 310.404 3.280 30 40 DGEB [N-]=[N+]=Nc1ccc(C(=O)Nc2cccc(-c3nnc[nH]3)c2)cn1 108516214 KVQXTJQZHMJLET-UHFFFAOYSA-N 306.289 3.061 30 40 DGEB COc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 225806563 AWUVJHONIYUQTN-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB C=CCN1C(=O)S/C(=C/c2ccc(O)c(OCC)c2)C1=O 409066399 ANZHEAHKPXFWFX-UKTHLTGXSA-N 305.355 3.013 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1(c2ccccc2)CCOCC1 620314527 KBFCDWFTBYXWKO-HDICACEKSA-N 311.425 3.444 30 40 DGEB NC(=O)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl 298158 YDQSRGKTWQZRBR-CAOOACKPSA-N 303.705 3.098 30 40 DGEB COC(=O)/C(=N/Nc1ccccc1)N1CCCc2ccccc21 552934 XAAHYCZXFPSKKT-JZJYNLBNSA-N 309.369 3.038 30 40 DGEB Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 566914 IXNMBHISYAXMQD-UHFFFAOYSA-N 312.394 3.434 30 40 DGEB COc1ccc(/C=C2/S/C(=N/Cc3ccccc3)NC2=O)cc1 2770241 SQIZTXJHAKRNIQ-LFIBNONCSA-N 324.405 3.455 30 40 DGEB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C 3448685 OFUZCDFCXCZGIJ-LRDDRELGSA-N 308.809 3.470 30 40 DGEB COc1cc(O)c(OC)c(O)c1C(=O)/C=C/c1ccccc1 4252559 BXMWIRIMYNWIGQ-CMDGGOBGSA-N 300.310 3.011 30 40 DGEB biogenic,in-vitro Clc1ccc(/C=N/Nc2nc3ccccc3n3cnnc23)cc1 4793505 JINRDAVHZLFNIB-GIJQJNRQSA-N 322.759 3.377 30 40 DGEB CN1C(=O)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1F 5879371 KVOSHKARVLMLDT-INIZCTEOSA-N 308.312 3.129 30 40 DGEB Cc1oc(NC(=O)CN2CCCc3ccccc32)c(C#N)c1C 11725780 SJNKNLHFMDDEKP-UHFFFAOYSA-N 309.369 3.159 30 40 DGEB C[C@H]1CCc2c(sc(NC(=O)CNC(C)(C)C)c2C#N)C1 16473687 FGROSWPDJWXFFN-JTQLQIEISA-N 305.447 3.071 30 40 DGEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Cl)c1 40284380 XLSYNTLMBHLARB-MRXNPFEDSA-N 324.771 3.430 30 40 DGEB C#CCN(Cc1ccco1)C(=O)C[C@H]1CCOc2ccccc21 71910385 KFMQSFYZTHPJSI-OAHLLOKOSA-N 309.365 3.198 30 40 DGEB CCC[C@H](C)/C(O)=N/S(=O)(=O)c1cccc2cnccc12 96441974 YRNFMTCSNNEUCL-NSHDSACASA-N 306.387 3.316 30 40 DGEB Cc1ccc(C(=O)[C@H](C#N)C(=O)N[C@H](C)c2ccccc2)s1 103503731 ARRXLDKGKZIMNN-OCCSQVGLSA-N 312.394 3.256 30 40 DGEB COc1ccc(CN/N=C(\C)c2ccc(C)cc2O)cc1OC 216058195 UOHGKTYTJRVJOT-DEDYPNTBSA-N 314.385 3.232 30 40 DGEB COc1cccc(CN(C)CC#N)c1OCc1ccccc1F 225775865 BSZLGPMKHAADLS-UHFFFAOYSA-N 314.360 3.369 30 40 DGEB Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1O 1332688 KLTMJRWRSBKVLG-UHFFFAOYSA-N 322.393 3.352 30 40 DGEB CCN(CC)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)OC 4481954 OOYPNSBGQJUTLT-VBKFSLOCSA-N 320.389 3.428 30 40 DGEB C=CCn1c(CC(=O)Nc2cccc(SC)c2)n[nH]c1=S 4736546 MTKSJFMNYLGIGE-UHFFFAOYSA-N 320.443 3.030 30 40 DGEB CN(C)/C=N/C(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 5024726 YDHGRKHSYRGHPQ-KBSHCFNASA-N 303.793 3.358 30 40 DGEB Cc1ccccc1CN(C)[C@H](C)C(=O)Nc1sccc1C#N 9496136 FEQOXPIEBGTSOX-CYBMUJFWSA-N 313.426 3.387 30 40 DGEB N#Cc1c(-c2ccco2)nc(SCc2ccccc2)[nH]c1=O 12568737 YKBAJHDWDYCIHU-UHFFFAOYSA-N 309.350 3.194 30 40 DGEB Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\O)c1O 18188627 XBDDCKSTOLCWJB-SILNSSARSA-N 308.337 3.375 30 40 DGEB C=CCN(CCc1ccccn1)CP(=O)(OCC)OCC 20069203 QNSYRWRISVCMSB-UHFFFAOYSA-N 312.350 3.336 30 40 DGEB N#Cc1ccccc1CSc1nnc(C2CCCCC2)n1N 22987668 ABXCHKHSJNFLDQ-UHFFFAOYSA-N 313.430 3.204 30 40 DGEB N#Cc1ccc(NC(=O)NC[C@@H](O)c2cccc(Cl)c2)cc1 31097525 DTTXXCUNOZTDBR-OAHLLOKOSA-N 315.760 3.067 30 40 DGEB COc1ccc(OCCN(C)Cc2cc(C#N)ccc2F)cc1 53899197 XPNYWMVLOIQVCG-UHFFFAOYSA-N 314.360 3.217 30 40 DGEB C=C(Cl)CN(C(=O)c1cnn(C)c1)[C@H]1CCc2ccccc21 69742073 BJVGYPSVCFWXCM-INIZCTEOSA-N 315.804 3.302 30 40 DGEB CC(=O)O/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 85346712 UHKXUATXCKODDZ-VIZOYTHASA-N 308.677 3.405 30 40 DGEB COc1ccc([C@H](/N=C(\O)[C@@H]2CCCN2C)C(F)(F)F)cc1 97080012 MNGOIBFUPTWNME-STQMWFEESA-N 316.323 3.349 30 40 DGEB C[C@@H](Oc1ccc(S(C)(=O)=O)cc1)c1cccc(C#N)c1 189805819 OGXKTUIQXMXVIA-GFCCVEGCSA-N 301.367 3.102 30 40 DGEB COc1cc(/C=N/c2ccc(O)cc2)ccc1O[C@H](C)C(=O)O 409014692 YBMYWVQDPGAYCR-VDCVXVNISA-N 315.325 3.003 30 40 DGEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccc(Cl)c2)c1 2631750 KYIQTUISSQVTDQ-LICLKQGHSA-N 322.817 3.269 30 40 DGEB N#Cc1c(NCCO)nnc(-c2ccccc2)c1-c1ccccc1 3126171 ZHLAIQVZJWNKEM-UHFFFAOYSA-N 316.364 3.086 30 40 DGEB COc1ccc([C@H]2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 3171977 LSJKYVWSRMPMMF-CQSZACIVSA-N 313.397 3.284 30 40 DGEB biogenic COC(=O)/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)C(C)=O 3206517 XCRKSDPBWCKEFS-OQLLNIDSSA-N 323.563 3.177 30 40 DGEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc(Cl)c1 4844032 KVWCOWUPIFEMLP-AWQFTUOYSA-N 322.755 3.413 30 40 DGEB Cc1sc(NC(=O)CCC(=O)O)c(C#N)c1-c1ccccc1 6184219 GQKVCYSSZJYGLT-UHFFFAOYSA-N 314.366 3.399 30 40 DGEB C=CCN1C(=O)/C(=C/c2ccc(OCC)cc2)SC1=S 13785187 OXYGUYZBFOFLOA-RAXLEYEMSA-N 305.424 3.473 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C/N1CCCc2ccccc21 33329169 AQEKYJQEWUHWKR-QINSGFPZSA-N 305.333 3.125 30 40 DGEB N#Cc1ccc(NC(=O)NCCCOCC2CC2)cc1Cl 58156117 DCWJBJKIWZMHMK-UHFFFAOYSA-N 307.781 3.150 30 40 DGEB N#Cc1ccc(NC(=O)c2nnsc2-c2ccccc2)cc1 72239965 VUPLULISZLJRGT-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB C(=N/N1CCN(c2ccccn2)CC1)\c1cccc2ccccc12 100575464 FJOQIFPIIVOWOU-CJLVFECKSA-N 316.408 3.391 30 40 DGEB O/N=C(\Cc1ccccc1)CC(O)(C(F)(F)F)C(F)(F)F 104147365 CSKPREQAWKWFCQ-DJKKODMXSA-N 315.213 3.305 30 40 DGEB O=C(COc1ccc(Cl)cc1/C=N\O)Nc1ccc(F)cc1 106353907 HXKBZGWYTMACAL-LSCVHKIXSA-N 322.723 3.305 30 40 DGEB C[C@H]1Cc2cc(-c3ccc(CNC(=O)CC#N)cc3)ccc2O1 185616488 GAGWRKDZZVYFON-ZDUSSCGKSA-N 306.365 3.207 30 40 DGEB O=C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 225666989 IWTFHVZSBBEJHM-HRCADAONSA-N 320.797 3.095 30 40 DGEB N#Cc1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 341714 QICXEHXXEQXQEM-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB C=CCc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2 1284722 UFRAVSBPTACJRX-UHFFFAOYSA-N 311.337 3.161 30 40 DGEB COc1ccc([C@H]2C=C(c3cccs3)NC(=O)[C@H]2C#N)cc1 1506302 VMRNHRZFIMVQOH-KGLIPLIRSA-N 310.378 3.151 30 40 DGEB CN(C(=O)CO/N=C/c1ccc(Cl)cc1)c1ccccc1 3314453 KUEIBQSTDLHXMH-WOJGMQOQSA-N 302.761 3.354 30 40 DGEB COc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1Cl 3378216 SJCMXDBERDEFQU-UHFFFAOYSA-N 315.760 3.271 30 40 DGEB O=[N+]([O-])c1ccc(N2CCOCC2)cc1NN=C1CCCCC1 4551107 VPAGGXCMUFNJEK-UHFFFAOYSA-N 318.377 3.163 30 40 DGEB CC(=O)[C@@H]1[C@@H](O)C[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 4758358 XKEBETFOZIMSAO-ONDWCAEFSA-N 316.441 3.304 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1CC 5520162 BBRBJXSOFOJXKS-SJKKTQPASA-N 303.431 3.065 30 40 DGEB Cc1ccc(-n2nnnc2SCc2ccccc2C#N)c(C)c1 6501641 SZQCFNZLNGKEBY-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB N#Cc1cn(CC(=O)Nc2cc(F)ccc2F)c2ccccc12 51319095 KGBHVCRQSISFTP-UHFFFAOYSA-N 311.291 3.430 30 40 DGEB COc1ccc(OCCN(C)Cc2ccc(C#N)cc2F)cc1 53906579 XNRWHOINBUKSPQ-UHFFFAOYSA-N 314.360 3.217 30 40 DGEB COc1cccc(C(=O)Nc2ncccc2OCCCC#N)c1 69453644 FRONRZPSNAWMFF-UHFFFAOYSA-N 311.341 3.025 30 40 DGEB C#CCOC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C 73505911 VZFXPLNBOKJVJG-UHFFFAOYSA-N 309.325 3.062 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)c2cccc(-c3noc(C)n3)c2)n1 76089971 BUCMUERTAZCFRM-ZDUSSCGKSA-N 324.365 3.300 30 40 DGEB N#Cc1cc(CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)ccc1F 89952657 SJKIBMATILFUHT-CVEARBPZSA-N 320.433 3.184 30 40 DGEB CCOc1cc([C@H](OC[C@@H]2CO2)C(F)(F)F)ccc1OC 95095989 INPQCAZGXJXNSW-GWCFXTLKSA-N 306.280 3.113 30 40 DGEB N#Cc1cc(NCc2ccccc2-n2ccnc2)ccc1[N+](=O)[O-] 195575644 HOSHEIHEMRKBDD-UHFFFAOYSA-N 319.324 3.264 30 40 DGEB CC(C)Oc1c(I)cc(F)cc1C#N 225285891 XRHZRDNMJQDSOA-UHFFFAOYSA-N 305.090 3.089 30 40 DGEB CC1(C)SC(=O)N(CCC#CCCc2ccccc2)C1=O 1589076 URSQTZAJJKXECC-UHFFFAOYSA-N 301.411 3.487 30 40 DGEB N#Cc1ccsc1N1CC[C@@H](Sc2ccccc2O)C1=O 83092109 NNCBAFKEMQYYKF-CYBMUJFWSA-N 316.407 3.223 30 40 DGEB CCN(CC)Cc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 7828440 FWABLIHOHIADAL-UHFFFAOYSA-N 321.424 3.330 30 40 DGEB CC(C)Cn1nc(OCc2ccccc2Cl)c(C#N)c1N 225834664 CLTGBHXXPWVHNI-UHFFFAOYSA-N 304.781 3.225 30 40 DGEB C=CCOCc1cncc2c1CCN(Cc1cccs1)C2 96059278 BWSKNNPAVWPUMG-UHFFFAOYSA-N 300.427 3.404 30 40 DGEB COc1ccc(Cl)cc1NC(=O)COc1ccc(C#N)cc1 5108948 RXIMRSUSNBQSCO-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB N#Cc1cccc(CNCCc2nccn2Cc2ccccc2)c1 30664517 XGHGZCCEQPIDMV-UHFFFAOYSA-N 316.408 3.135 30 40 DGEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCOCC1 135297 QZLNBKYXSNLNRV-UHFFFAOYSA-N 320.396 3.067 30 40 DGEB O=C1Nc2ccccc2/C1=N\N=C\c1c(O)ccc2ccccc12 521024 VUBDVZBNBOITRO-RGVLZGJSSA-N 315.332 3.321 30 40 DGEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OC(F)F 4167583 GPAJNNNZUHVCQR-QGMBQPNBSA-N 322.315 3.149 30 40 DGEB COc1ccccc1NC(=O)COc1ccc(C#N)cc1Cl 7856107 GAAVGKSGIQEEBH-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB C[C@H](NC(=O)C1(C#N)CCCC1)c1ccc(-c2cncnc2)cc1 73252074 IAGYCOQAJAGUFK-AWEZNQCLSA-N 320.396 3.405 30 40 DGEB N#Cc1cccnc1NCCC1CCN(CC(F)(F)F)CC1 75094124 JQYHKPMNDXPQEE-UHFFFAOYSA-N 312.339 3.030 30 40 DGEB CN(CCNC(=S)Nc1ccc(CC#N)cc1)c1ccccc1 225570672 QWNKYXFRWNRRLO-UHFFFAOYSA-N 324.453 3.175 30 40 DGEB Cc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1[N+](=O)[O-] 226361673 CNSLTIOQUBBDKA-UHFFFAOYSA-N 305.293 3.418 30 40 DGEB N#CC1(CCCNc2cc(CO)ccc2Cl)CCOCC1 252498885 ROVXKDQIWSSZIF-UHFFFAOYSA-N 308.809 3.345 30 40 DGEB Cn1ncc(C2CCC2)c1/C=C/C(=O)c1cnn2ccccc12 585136209 WFFLLIBCYUGQDO-CMDGGOBGSA-N 306.369 3.231 30 40 DGEB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CO/N=C/c2ccccc2)C1 4546280 DDURFEKSWQNSGA-BADMMEFNSA-N 314.429 3.464 30 40 DGEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1F 7421646 GKBXYWHCPSWGLO-ZDUSSCGKSA-N 311.360 3.156 30 40 DGEB Cc1ccccc1CN1C(=O)CS/C1=N\N=C\c1ccccc1 13582961 OWYZGMLWSIPPJQ-IVUIJMHVSA-N 323.421 3.461 30 40 DGEB COC[C@@H](C)/N=C(/S)NCCc1ccc(Cl)cc1Cl 13636377 LKSAYGICQRLOOE-SECBINFHSA-N 321.273 3.446 30 40 DGEB N#Cc1c(NC(=O)CCN2CCCC2)sc2c1CCCCC2 16445210 OCJLXGASUDQSBR-UHFFFAOYSA-N 317.458 3.313 30 40 DGEB N#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@@H]32)C1(C#N)C#N 45070578 NZLAZQYFEXGYBX-UBDQQSCGSA-N 308.344 3.199 30 40 DGEB CN(C)Cc1ccc(CN(C)C(=O)Nc2cccc(C#N)c2)cc1 58245049 MEZXFLQDHIBNKQ-UHFFFAOYSA-N 322.412 3.284 30 40 DGEB Cn1ncc2c1CC/C(=C/c1c[nH]nc1-c1ccc(F)cc1)C2=O 63278530 KHYDZVZYTZARCG-WQLSENKSSA-N 322.343 3.162 30 40 DGEB C#CCOc1cccc([C@@H](C)NC(=O)c2ncoc2C(C)C)c1 95394724 NONOIYRZPGCTHO-CYBMUJFWSA-N 312.369 3.301 30 40 DGEB CCOc1cc(C#N)ccc1OC[C@H](O)c1ccccc1F 95439040 BHQYFGWZQCKEHZ-HNNXBMFYSA-N 301.317 3.208 30 40 DGEB C=C(Br)CN1CCC(Nc2cccc(C)n2)CC1 96483346 HSPJORZTKDNQFO-UHFFFAOYSA-N 310.239 3.175 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(NC[C@@H](O)c2ccncc2)c1 127965691 ZEVBHYBXKMFRRH-CQSZACIVSA-N 307.275 3.118 30 40 DGEB N#Cc1cccc(C(=O)NCc2cncc(-c3ccoc3)c2)c1 575621335 VBROBVPLUNBZFO-UHFFFAOYSA-N 303.321 3.143 30 40 DGEB CCOC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N 412229 BYYMSNSDEHSOLO-UHFFFAOYSA-N 300.383 3.379 30 40 DGEB N=C(N)N/N=C(\N=N\c1ccccc1)c1ccc(Cl)cc1 5014610 JFIGKXRBONWCTJ-QVWAGBMLSA-N 300.753 3.269 30 40 DGEB CCC[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1 8390069 HKBBQJOSQSPICW-KRWDZBQOSA-N 314.410 3.378 30 40 DGEB C#CCOc1cc([C@H]2CC(=O)Nc3ccsc32)ccc1OC 12371388 AEUDTGYDWYFWOD-GFCCVEGCSA-N 313.378 3.243 30 40 DGEB CC(C)c1nc(C#N)c(NCCc2nc(-c3ccccc3)no2)o1 35671854 MBYXSKHCBQJZOF-UHFFFAOYSA-N 323.356 3.374 30 40 DGEB N#CCSCC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 36760448 GOJHVQHJPQZTGV-KRWDZBQOSA-N 310.422 3.343 30 40 DGEB N#Cc1cccc(NC(=O)Nc2cnn(Cc3ccccc3)c2)c1 48052708 YFOYCMZIPWPRHB-UHFFFAOYSA-N 317.352 3.447 30 40 DGEB C=CCn1c([C@H](NC(=O)c2cccs2)C(C)C)n[nH]c1=S 85400231 DCAYRXWLAMYYQU-LLVKDONJSA-N 322.459 3.315 30 40 DGEB CC1(C)CC(=O)Nc2ccc(NC(=O)c3cccc(C#N)c3)cc21 96182971 VHIKBTOGWCASBY-UHFFFAOYSA-N 319.364 3.430 30 40 DGEB CC/N=C1\S/C(=C/c2ccc(O)c(OCC)c2)C(=O)N1CC 103439039 UJVDURMVRHMNSR-CRPPYINASA-N 320.414 3.103 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2cc(F)cc(F)c2)c1 103504075 WSMPVEZALVSEBQ-HNNXBMFYSA-N 314.291 3.234 30 40 DGEB COC(=O)CCOC(F)(F)C(F)(F)C(F)(F)C(C)(F)F 103543261 HBGPRFCWQQZVDL-UHFFFAOYSA-N 318.160 3.085 30 40 DGEB Cc1cc(O)c(C(=O)/C=C/c2ccnc3ccccc23)c(=O)o1 104246839 QRCJPMFLWMKQPG-VOTSOKGWSA-N 307.305 3.098 30 40 DGEB CCc1ccc(-n2nc(C#N)c(N3CCCC[C@@H]3CC)n2)cc1 256047544 NATODFYPFKHIKY-HNNXBMFYSA-N 309.417 3.470 30 40 DGEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OC 408976633 BLBAEFAIGWSMAG-UHFFFAOYSA-N 323.396 3.489 30 40 DGEB C=CCn1c(SCC(=O)C(C)(C)C)nc2ccccc2c1=O 424979 SUJFCCYWLRJDAQ-UHFFFAOYSA-N 316.426 3.290 30 40 DGEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(Cl)cc2)c1 3392743 LHBLNVANGMHCMH-LICLKQGHSA-N 322.817 3.269 30 40 DGEB C[C@@H]1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O 4935800 MTQSZXLIZBMEJW-OZVLPLFASA-N 313.382 3.134 30 40 DGEB O=C1CCCC(Nc2ccccc2C(=O)O)=C1Br 5224340 JYWQWLQKSPFITQ-UHFFFAOYSA-N 310.147 3.156 30 40 DGEB O=[N+]([O-])[C@H]1Oc2ccccc2/C1=N\Nc1ccccc1Cl 5258482 WXCGYNAHQZHEDP-DLRWLJPMSA-N 303.705 3.151 30 40 DGEB C=CCNC(=O)[C@@H](C)Sc1nccn1-c1ccc(C)cc1C 21604655 MGCNOUNULIDPIW-CQSZACIVSA-N 315.442 3.272 30 40 DGEB Cc1nc(C#N)c(NC[C@H](c2cccs2)N2CCCC2)o1 27992906 SXULJHAVPPESCC-CYBMUJFWSA-N 302.403 3.165 30 40 DGEB CC(C)c1noc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)n1 41121981 UUVHCVOFTWOPRI-UHFFFAOYSA-N 324.384 3.084 30 40 DGEB N#CC1(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)CCCC1 42060421 ILPNNVJMLMSSOP-CQSZACIVSA-N 322.412 3.353 30 40 DGEB CCCCCCCNC(=O)/C(=C\c1ccccc1)NC(C)=O 100030893 KTWWMSYSBIGZQL-SAPNQHFASA-N 302.418 3.250 30 40 DGEB CC[C@H](Nc1ccc(Oc2ccccc2C#N)c(F)c1)C(N)=O 76084490 GXOUPXLAEJWUPA-AWEZNQCLSA-N 313.332 3.165 30 40 DGEB COc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C)c(F)c2)cc1 103503145 UWNLUHRSTNKKOK-OAHLLOKOSA-N 311.312 3.348 30 40 DGEB COc1ccc2nc(Cl)c(C=C(C(C)=O)C(C)=O)cc2c1 6303948 LWCABJMQALCGIF-UHFFFAOYSA-N 303.745 3.458 30 40 DGEB C#CCOc1ccc([C@@H]2CC(=O)Nc3ccsc32)cc1OC 12419221 HWGODMFQAQRUQK-LBPRGKRZSA-N 313.378 3.243 30 40 DGEB C[C@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 58314538 XIMUHVLUTQNFDZ-RVKKMQEKSA-N 311.429 3.036 30 40 DGEB O=C1/C(=C/c2ccc(-n3cncn3)cc2)COc2c(F)cccc21 71853623 NZVLWPIQVTZBMQ-MDWZMJQESA-N 321.311 3.065 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(C)ccc1C 26110545 PEAIAIWNDGHSHL-UHFFFAOYSA-N 308.381 3.472 30 40 DGEB C#CCOC(=O)c1ccc(OCc2ccc(C)cc2)c(OC)c1 216809252 XZHRCBQCOSADHA-UHFFFAOYSA-N 310.349 3.373 30 40 DGEB CCOCCOc1c(N)cc(C#N)n1Cc1ccccc1Cl 225876607 IDZSGNWQUKTATA-UHFFFAOYSA-N 319.792 3.059 30 40 DGEB C=CCOc1ccccc1CN1C(=O)C(=O)c2cc(C)ccc21 97142196 IFWJFKPIJNZVOG-UHFFFAOYSA-N 307.349 3.289 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)C[C@@H]2C=CCC2)cc1N(C)C 96475757 FCWFBQBJHOXHGT-CYBMUJFWSA-N 322.430 3.063 30 40 DGEB CS(=O)(=O)c1ccccc1SCc1cc(C#N)ccc1F 96410913 MFNBRDONFMYUGP-UHFFFAOYSA-N 321.398 3.393 30 40 DGEB Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\c1cccnc1 457641 CKHPKMFDMNCROV-MFOYZWKCSA-N 315.789 3.164 30 40 DGEB O=C(O)c1cccc(N/N=C/c2ccc(-n3ccnc3)cc2)c1 13077851 ZTFJOCPHRXHURP-YBFXNURJSA-N 306.325 3.017 30 40 DGEB O=S(=O)(/N=C(\O)C1CCCCC1)c1cccc2ncccc12 69950393 VRYSMDXCKNIUDA-UHFFFAOYSA-N 318.398 3.460 30 40 DGEB Cc1ccccc1/C=N/c1cn(C)nc1C(=O)NCc1ccco1 2798228 XBPJHROOUIMGJY-VXLYETTFSA-N 322.368 3.002 30 40 DGEB COc1cc(C#N)ccc1OCc1nc(-c2ccccc2)no1 817589 CPJOSGHWUKBMKD-UHFFFAOYSA-N 307.309 3.196 30 40 DGEB Cc1ccc2c(c1)N/C(=C/C(=O)/C=C/c1ccccc1)C(=O)O2 100820641 MYXYTCLIVYRUKR-ZPMYDZSXSA-N 305.333 3.492 30 40 DGEB C=CCn1c(COc2ccc(C)cc2OCC)n[nH]c1=S 5444466 OUKMTMVNDKUJHI-UHFFFAOYSA-N 305.403 3.413 30 40 DGEB COc1ccc(CN2CCC(C3CCOCC3)CC2)cc1C#N 95434329 ILMWIXUTBYTNFP-UHFFFAOYSA-N 314.429 3.205 30 40 DGEB COc1ccccc1NC(=O)c1ccc(N2CCCC2)c(C#N)c1 95959810 GKVKEJCLQLPFEV-UHFFFAOYSA-N 321.380 3.419 30 40 DGEB Cc1cc(C)cc(NC(=O)N(CCC#N)CCCN(C)C)c1 75105211 VJGDZDUXTGPVSA-UHFFFAOYSA-N 302.422 3.003 30 40 DGEB C=CC(=O)OC(C#N)(C(F)(Cl)Cl)C(F)(Cl)Cl 169797754 XVHMYUHMBOECLN-UHFFFAOYSA-N 312.914 3.180 30 40 DGEB Cc1cs/c(=N/N=C/c2ccc(O)cc2)n1Cc1ccco1 1466204 RTJXYOVVCJGXCS-APBNWAIRSA-N 313.382 3.140 30 40 DGEB COc1ccc(CC/N=C/c2cnc(Cl)s2)cc1OC 100308752 ZSDNLSXHZIRNNS-LZYBPNLTSA-N 310.806 3.475 30 40 DGEB CN(C)CCO/N=C(\c1ccc(Cl)cc1)c1cccnc1 3153381 MHGGJIQRTDFCBC-KNTRCKAVSA-N 303.793 3.066 30 40 DGEB N#Cc1c(Nc2nc3ccccc3[nH]c2=O)sc2c1CCCC2 3369669 LDFYAVOZZNXSOM-UHFFFAOYSA-N 322.393 3.479 30 40 DGEB N#Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 3435273 SQUYVAUIQIYBMT-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB COc1ccc(C)cc1N[C@H](C)C(=O)Nc1ccccc1C#N 7043089 RGHPBHXFXAYABF-CYBMUJFWSA-N 309.369 3.314 30 40 DGEB CCNc1nnc(SCc2cn3ccccc3c2C#N)s1 11763687 NYLXBOJVWFNQKI-UHFFFAOYSA-N 315.427 3.387 30 40 DGEB Cc1ccc(OCC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1 12575599 IESGNHGSSWCMRG-CQSZACIVSA-N 305.337 3.127 30 40 DGEB Cn1cc(C(=O)OCCOc2ccc(C#N)cc2)c2ccccc21 12645553 DXIJLNYRKRYALI-UHFFFAOYSA-N 320.348 3.286 30 40 DGEB Cc1cc(C)c(SCC(=O)N(CCC#N)CCC#N)c(C)c1 12782010 UYYVUTPCKJFLNT-UHFFFAOYSA-N 315.442 3.360 30 40 DGEB C=CCN/C(S)=N/N=C/c1ccc(-c2ccc(OC)cc2)o1 13555052 ULYGRPJTYCMTGK-WOJGMQOQSA-N 315.398 3.351 30 40 DGEB COc1ccc(F)cc1CSCC(=O)N[C@@](C)(C#N)C(C)C 71862859 WUIJLDOKAKDEAB-INIZCTEOSA-N 324.421 3.122 30 40 DGEB CC(C)(C)c1cnc(SCC(=O)N[C@@](C)(C#N)C2CC2)s1 89725216 BJGLPNRRJSBXSD-HNNXBMFYSA-N 323.487 3.341 30 40 DGEB COc1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@H]3C4)nc2c1 100965096 CAMKXDXQEMZMQQ-JAVWFPPBSA-N 303.387 3.292 30 40 DGEB Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2[nH]nc(O)c21 12348704 UMVGPTVLPDKRFP-LLVKDONJSA-N 301.371 3.050 30 40 DGEB O=S(=O)(/N=C(\O)CCCc1ccccc1)c1ccccc1 48406096 VOAGKSQUBZRSOW-UHFFFAOYSA-N 303.383 3.355 30 40 DGEB N#Cc1ccc(OCC(=O)NCCc2cccs2)c(Cl)c1 7857454 LNRGAZNUWKZSCJ-UHFFFAOYSA-N 320.801 3.011 30 40 DGEB C=CCOc1ccc(CNCCN(CC)CC)cc1OCC 22075905 ONMYHDYBMNRTBU-UHFFFAOYSA-N 306.450 3.082 30 40 DGEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)o1 18200443 JWCLHVSAXBAUHO-ZDUSSCGKSA-N 313.357 3.217 30 40 DGEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1cccc(-n2cccn2)c1 71909761 IFJBWSUHOIHOLK-AWEZNQCLSA-N 308.385 3.027 30 40 DGEB C=CCOc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1 32012510 SWWVXNAZRRYTSH-FOWTUZBSSA-N 305.333 3.470 30 40 DGEB C[C@@H](CCc1ccccc1)NC(=O)CO/N=C/c1ccccc1 5348529 MOXGAIKVTCRDRQ-RZKQZQCBSA-N 310.397 3.175 30 40 DGEB Cc1cc(C(=O)Nc2ccccc2C#N)nn1-c1ccccc1 41454040 HTYCFGGFCQPCHR-UHFFFAOYSA-N 302.337 3.305 30 40 DGEB COc1ncnc2c1N=C1C(=C(Cl)CC(C)(C)[C@@H]1C=O)S2 12390668 FKWGLRYQHOXROT-SSDOTTSWSA-N 323.805 3.359 30 40 DGEB O=C(COC(=O)c1cc2ccccc2o1)C1=C[C@H]2C=CC=C[C@@H]2O1 19626826 UALAGWRPJTYHGP-DOMZBBRYSA-N 322.316 3.184 30 40 DGEB C[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)C1 22197671 RLKZMMSVABUIKM-GFCCVEGCSA-N 317.458 3.169 30 40 DGEB Cc1nnc(NCc2ccccc2CN2CCCC2)c(C#N)c1C 24055020 SOTQCNMGHOMELV-UHFFFAOYSA-N 321.428 3.173 30 40 DGEB CC(=O)Nc1ccc(/C(C)=N/OCc2c(C)noc2C)cc1 25009206 HWAIOIWZNCYCBR-VCHYOVAHSA-N 301.346 3.191 30 40 DGEB O=[N+]([O-])c1cc(/C=N\Nc2nc3ccccc3s2)ccc1O 33247388 GPEVFWSTIKKLTH-NVNXTCNLSA-N 314.326 3.356 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc3ccccc3n2)c1 36290026 GBXZYECIRHNWJN-LICLKQGHSA-N 308.297 3.295 30 40 DGEB C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)ccc1O 59104557 CXDAMSQXJSSBSO-NPAMKKHASA-N 316.426 3.433 30 40 DGEB N#Cc1cccc(NC(=O)c2cccc(CN3CCCC3)c2)c1 60549974 BTLXEKZTVSGBBF-UHFFFAOYSA-N 305.381 3.406 30 40 DGEB O=C(/N=C1/NCCS1)[C@@H](Oc1ccccc1)c1ccccc1 77916384 NFTQXPBGFHGYMJ-HNNXBMFYSA-N 312.394 3.026 30 40 DGEB COCCn1ccc2ccc(NC(=O)N(C)[C@H](C)CC#N)cc21 92841275 QBJWVWOZRDSIGH-CYBMUJFWSA-N 314.389 3.054 30 40 DGEB Cc1cc(F)c(S(=O)(=O)/N=C(\O)[C@@H]2CC=CCC2)cc1F 96474042 PISQQMZWTNNPOR-SNVBAGLBSA-N 315.341 3.275 30 40 DGEB CC(C)c1nnc(CNc2cc(C#N)ccc2C(F)(F)F)n1C 97163673 ZMLVJACWPHYQKY-UHFFFAOYSA-N 323.322 3.441 30 40 DGEB Cc1ccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)cc1 198089947 MVUPNOJNIGAVTJ-UHFFFAOYSA-N 301.220 3.418 30 40 DGEB Cc1ccc(Cn2nc(OCc3ccccc3)c(C#N)c2N)cc1 225846065 GWVOUOJWJNTSRA-UHFFFAOYSA-N 318.380 3.273 30 40 DGEB CC(C)(C)c1ccc(/C=N/n2[nH]nnc2=Nc2ccccc2)cc1 408723704 BDPNLOPPKAJXCR-CPNJWEJPSA-N 320.400 3.018 30 40 DGEB O=C(C[n+]1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl 4866226 LTRXNNNQQNNYIO-UHFFFAOYSA-O 315.702 3.285 30 40 DGEB C=CCc1c(C)[nH]c2c(-c3ccc(OC)cc3)c(CC)nn2c1=O 9935359 BDTQIZPBPVCYTC-UHFFFAOYSA-N 323.396 3.298 30 40 DGEB COc1ccnc(N/N=C(\C)c2ccc3ccccc3c2O)n1 46097018 BWTUOJVZPGFOEY-RGVLZGJSSA-N 308.341 3.180 30 40 DGEB C[C@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 12998333 HWFQMJOZHOSZOS-UGSOOPFHSA-N 305.381 3.162 30 40 DGEB COc1ccc([C@@H]2/C(=N/O)Oc3c2c(=O)oc2ccccc32)cc1 4567192 HRLOOWLYWNKATE-STGLLQLASA-N 323.304 3.114 30 40 DGEB COc1ccc(O)c(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1 4925122 NXYZQWQENVXRDO-CAOOACKPSA-N 320.732 3.198 30 40 DGEB Cc1ccc2nc(CSCc3ccc(C#N)cc3)cc(=O)n2c1 7145699 GEWUQXHJIGFZSP-UHFFFAOYSA-N 321.405 3.308 30 40 DGEB C[C@@H](NC(=O)COc1ccc(C#N)cc1Cl)c1ccco1 7858071 DBPJBNQPULCKEU-SNVBAGLBSA-N 304.733 3.061 30 40 DGEB C=CCN[C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 19855928 MBODHYNYAFGECV-LBPRGKRZSA-N 321.635 3.197 30 40 DGEB NC(=O)COc1ccc(/C=N\c2ccc3ccccc3c2)cc1 18007186 CTTRDEVDFBQBHT-MTJSOVHGSA-N 304.349 3.455 30 40 DGEB C=CCN1CCC[C@]12CCCN(C(=O)c1cc(C)cs1)C2 1614934489 PQKQSLLFMLSAMF-KRWDZBQOSA-N 304.459 3.313 30 40 DGEB Cc1ccccc1NC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1 6491523 JZYJFABBUMCDRC-CQSZACIVSA-N 312.756 3.463 30 40 DGEB CC(=O)NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 3138050 VKDMNPVNBIGZKE-UHFFFAOYSA-N 318.192 3.195 30 40 DGEB Cc1cccn2c(=O)c(C#N)c(Nc3ccc(Cl)cc3)nc12 3236323 SAAHJGJXQBMAKQ-UHFFFAOYSA-N 310.744 3.272 30 40 DGEB O=C1/C(=C2/C=Cc3ccccc3N2)C(=O)c2c1cccc2[N+](=O)[O-] 100350868 OBSNJGPEOJLZIJ-DTQAZKPQSA-N 318.288 3.367 30 40 DGEB N#Cc1cccc(CN2CCC[C@@H](c3noc(C4CC4)n3)C2)c1 72299854 RKSMBNRLPNMIDT-MRXNPFEDSA-N 308.385 3.198 30 40 DGEB COc1ccc([C@H]2N=C(N)SC3=C2C(=O)CC(C)(C)C3)cc1 4502344 OAWIVOKLQFIVCK-OAHLLOKOSA-N 316.426 3.441 30 40 DGEB CCN(CC(=O)N(C1CCC(C)CC1)C1CC1)C[C@H](C)C#N 66424010 VAYSBHHEIZTNAQ-HWOWSKLDSA-N 305.466 3.038 30 40 DGEB N#CCSCCCN1CCC(Oc2ccc(C#N)cc2)CC1 74990305 OYTKBMLVAQPAOU-UHFFFAOYSA-N 315.442 3.048 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(CC)OCC)cc1C#N 225817108 FWAAWDVZJJGDOM-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccccc1 83504 LFMPJRXYSNSSJV-TYJAPOHBSA-N 306.365 3.371 30 40 DGEB in-vitro Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\c1ccccn1 1297083 AHSOXWLUVQLVMK-MFOYZWKCSA-N 315.789 3.164 30 40 DGEB C#CCNC(=O)c1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1 32808661 DJMAQLJXELIECG-UHFFFAOYSA-N 317.348 3.075 30 40 DGEB NC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 288285 FJVRMIXZEQOKER-VIZOYTHASA-N 309.188 3.360 30 40 DGEB CC[C@@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)C[C@@H](C#N)S3 553879 SPUIAHDRFXNERP-XIKOKIGWSA-N 323.421 3.132 30 40 DGEB Cc1cc(NC(=O)c2ccc(C#N)cc2)n(Cc2ccccc2)n1 13701324 FBZNVNPXZGFAGW-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc(F)c2)cc1 17014275 SUELXNMOIYAIAF-HNNXBMFYSA-N 311.312 3.000 30 40 DGEB COC(=O)CCC/C=C/CC1=C[C@H](O[C@H]2CCCCO2)CC1=O 39304226 VDKRCABVOSBFSK-GYOZFHMUSA-N 322.401 3.087 30 40 DGEB Cc1cc(C)n([C@@H]2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1 71870899 VOJWDXLQAQCWGL-GOSISDBHSA-N 322.412 3.043 30 40 DGEB N#Cc1ccc(COCC2CCN(Cc3cccnc3)CC2)cc1 75156600 SMAWOAVANVJIDD-UHFFFAOYSA-N 321.424 3.382 30 40 DGEB C[C@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cc2)C[C@@H](C)O1 95392655 WIMCPYJBHYZJTI-OKILXGFUSA-N 308.385 3.310 30 40 DGEB C[C@@H](/C(O)=N/S(=O)(=O)c1ccc(Cl)cn1)c1ccccc1 97098259 KVLRVYHAHGMALL-SNVBAGLBSA-N 324.789 3.184 30 40 DGEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N/O)[C@@H]2O 100136930 DHGQGHPAXZZPPP-RFZAXXHQSA-N 301.386 3.049 30 40 DGEB in-vitro N#C[C@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 225634717 IEIZTNIIQRYPAC-ARFHVFGLSA-N 317.797 3.419 30 40 DGEB CCCCCn1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225836588 ARBKIIPGIWYQCX-UHFFFAOYSA-N 314.389 3.115 30 40 DGEB CCN(Cc1ccccc1)c1nn(-c2ccc(C)cc2)nc1C#N 256049082 YBDLVBGRKCVCND-UHFFFAOYSA-N 317.396 3.474 30 40 DGEB N#C[C@H](C(=O)c1ccc(OC(F)(F)F)cc1)c1ccccn1 12531257 FRVCQXGWOMIMPJ-LBPRGKRZSA-N 306.243 3.470 30 40 DGEB CCOc1ccccc1N1CCN(Cc2ccccc2C#N)CC1 57861350 ILYMZCMLSJLFIN-UHFFFAOYSA-N 321.424 3.279 30 40 DGEB C=CCN/C(=N/C#N)SCc1cccc(Br)c1 2119325 UYKRCUHXXGVKJG-UHFFFAOYSA-N 310.220 3.295 30 40 DGEB C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc2c(c1)OCO2 15441004 ISOJCCFFKDPVTL-XDHOZWIPSA-N 310.353 3.003 30 40 DGEB N#C[C@@H](Cc1cccc2[nH]ccc12)C(=O)NCCc1ccccc1 44889718 BZCKVIBENRCWEG-QGZVFWFLSA-N 317.392 3.209 30 40 DGEB Cc1ccc(C[C@H](Nc2cc(C#N)ncn2)c2ccccn2)cc1 572679482 YPBMTFHTPXJNFX-SFHVURJKSA-N 315.380 3.448 30 40 DGEB CCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225800902 VJHCNJYKJUQZBP-KRWDZBQOSA-N 318.373 3.017 30 40 DGEB Cc1cc(F)ccc1N1CCC[C@H](Nc2cc(C#N)ccn2)C1 582922141 XKZRMVGVTSDEKE-INIZCTEOSA-N 310.376 3.482 30 40 DGEB C[C@@H]1CCN(C(=O)c2ccc(C#N)cn2)[C@@H]1c1cccc(F)c1 96445551 FMDVKICCDZBBPX-PXAZEXFGSA-N 309.344 3.316 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)OCc1ccc(Cl)nc1 31435550 FCSCPYLZUOAMSK-LLVKDONJSA-N 316.744 3.117 30 40 DGEB CC(=O)/C(=C1/NC(C)(C)CC12C=CC(=O)C=C2)c1ccccc1 102781236 BIJHUITXUJQVEI-ZCXUNETKSA-N 307.393 3.440 30 40 DGEB C[C@H]1CCCN1CC#CC(O)(c1ccccc1)c1ccccc1 1259791 LMEKONRXAOSIGP-SFHVURJKSA-N 305.421 3.410 30 40 DGEB Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1 4339492 WESDRBVZIXBMPS-YVLHZVERSA-N 309.365 3.378 30 40 DGEB N#Cc1ccc(COC(=O)COc2ccc(F)cc2Cl)cc1 8541147 BZKVGZGCJCGSQN-UHFFFAOYSA-N 319.719 3.473 30 40 DGEB COc1ccc(/C(C)=N/N=C(\S)NCc2ccco2)cc1 13111760 YAMVRZQHRYYQSF-GZTJUZNOSA-N 303.387 3.088 30 40 DGEB CCOC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCC2 13688552 OPLYKXYLHDXOGD-UHFFFAOYSA-N 322.364 3.051 30 40 DGEB C=CCNC(=O)C1=Cc2cc(Br)ccc2OC=C1 15838642 ZTEFLIBXLJCVST-UHFFFAOYSA-N 306.159 3.041 30 40 DGEB CC(C)(CC(=O)O)CC(=O)Nc1sc2c(c1C#N)CCCC2 16481954 MIQNPVBBBOQTOC-UHFFFAOYSA-N 320.414 3.328 30 40 DGEB CCc1ccc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637418 ZLWHYBFOLKBMHO-WMLDXEAASA-N 316.364 3.280 30 40 DGEB Cn1ncc2c1CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 84310360 MPOCNHJYVVGYBF-UXBLZVDNSA-N 317.732 3.194 30 40 DGEB C[C@@H](NCc1cccc(Cn2cncn2)c1)c1cccc(C#N)c1 97034426 KDSYCSRKWDFAIP-OAHLLOKOSA-N 317.396 3.049 30 40 DGEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccc(Cl)cc2)CC1 100964816 HAQZVLLLONTIBB-OGIFLSRRSA-N 319.836 3.091 30 40 DGEB CN(CCC#N)C(=O)N[C@H](c1c(F)cccc1F)C(F)(F)F 155620099 KSDCHUBOAGRPPO-LLVKDONJSA-N 321.249 3.123 30 40 DGEB CSc1nc2c(-c3ccc(Cl)cc3)cnn2c(N)c1C#N 215882149 ZUJAGZYWFRPVTK-UHFFFAOYSA-N 315.789 3.225 30 40 DGEB Cc1ccc(-c2nnc(S)n2N=Cc2cccc(O)c2)cc1 252429501 WAJMCSPJAZBCOK-UHFFFAOYSA-N 310.382 3.130 30 40 DGEB N#C[C@]1([N+](=O)[O-])C[C@@H](c2ccccc2)C(=O)[C@@H](c2ccccc2)C1 254800044 DEZVIMHNGUGBSE-IZZQQSIFSA-N 320.348 3.456 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(F)c(Cl)c1 8300008 OFVDMBHFQYILFM-SGMGOOAPSA-N 322.811 3.105 30 40 DGEB biogenic,in-vitro CN(CCC#N)c1ccc(/C=N\c2ccc(C(=O)O)cc2)cc1 59594858 JRJOWNWUIMPDHV-MOSHPQCFSA-N 307.353 3.485 30 40 DGEB CN(Cc1cn2ccccc2c1C#N)C1Cc2ccccc2C1 58355059 ILWZVNXSNLXULV-UHFFFAOYSA-N 301.393 3.410 30 40 DGEB Cc1ccc2c(c1)OC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)N2 101545708 QBHPLHWSCMBTPE-ZROIWOOFSA-N 324.292 3.001 30 40 DGEB CCOc1cc2c(cc1/C=N/c1cccc([N+](=O)[O-])c1)OCO2 409101965 XJFRRFMYLJTNAZ-RQZCQDPDSA-N 314.297 3.473 30 40 DGEB Cc1ccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637353 SBTPGZODRBPCBG-CZUORRHYSA-N 302.337 3.026 30 40 DGEB Cc1nn(-c2ccccc2)cc1/C=N/Nc1ccccc1C(=O)O 5525639 APGPQSTUGQQUPH-YBFXNURJSA-N 320.352 3.325 30 40 DGEB CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1 14738145 IQXSWNRXHPJRRJ-ZDUSSCGKSA-N 308.337 3.167 30 40 DGEB N#Cc1ccc(CS(=O)(=O)Cc2ccc(Cl)s2)cc1 69421010 RAPGWZZNURQFSA-UHFFFAOYSA-N 311.815 3.388 30 40 DGEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccs1 124478475 JOQVXWKQDKUEPR-UHFFFAOYSA-N 309.412 3.138 30 40 DGEB CCc1c(N)cc(C#N)n1Cc1ccc(Br)cc1 225855348 MAZQAWRXDCAHCR-UHFFFAOYSA-N 304.191 3.315 30 40 DGEB N#C[C@@H](C(=O)/C=C/c1ccc(Cl)cc1)C(=O)N1CCCCC1 103502429 BNXOBXNEALPQBS-PPYMECGQSA-N 316.788 3.075 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N/c3ccccc3)oc12 13115354 BUEUKNYYHRRURB-VZCXRCSSSA-N 304.349 3.493 30 40 DGEB Cc1ccc(CN2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)s1 1889091459 KMCBUERIRKGFCH-RDJZCZTQSA-N 324.453 3.034 30 40 DGEB C=CCSc1nc(N)c2c3c(sc2n1)CN(CCC)CC3 20828867 FKDXZLULOGAKSF-UHFFFAOYSA-N 320.487 3.320 30 40 DGEB O=C(O)C(=O)/C(=C/c1ccsc1)c1ccc2ccccc2n1 32642038 XEIOVMVRJOZNBF-UKTHLTGXSA-N 309.346 3.491 30 40 DGEB C[C@H](C#N)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3174539 XJHNGRNIXDCHHT-CYBMUJFWSA-N 303.365 3.030 30 40 DGEB C#CCOc1cccc([C@H]2CC(O)=Nc3nc(NC)sc32)c1 61719329 CJEJADSKDXFORA-GFCCVEGCSA-N 313.382 3.320 30 40 DGEB CCOc1ccccc1OC1CCN(c2ncccc2C#N)CC1 57140927 ZOPHNQBWAHHYHT-UHFFFAOYSA-N 323.396 3.400 30 40 DGEB C[C@H](SCC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1F 58305584 PCKOXIRVSRYSTD-MEDUHNTESA-N 306.406 3.428 30 40 DGEB N#Cc1ccc(NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)nc1 68999662 VKTIZIZOQNPHSQ-ZDUSSCGKSA-N 314.339 3.170 30 40 DGEB COc1ccc(Cl)cc1/C=N/Nc1ncccc1[N+](=O)[O-] 409068029 HBYMNJCHDBSPJY-LZYBPNLTSA-N 306.709 3.098 30 40 DGEB COc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225808960 MRGUZDVHLGDQJX-SJKOYZFVSA-N 302.374 3.101 30 40 DGEB Cc1ccc(NC(=O)Cn2c(C#N)cc(N)c2CC(C)C)cc1 225860474 SZTQBSMFRSWBQX-UHFFFAOYSA-N 310.401 3.088 30 40 DGEB O=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 96429989 LPMALURGKRATDC-GDNBJRDFSA-N 315.756 3.124 30 40 DGEB Cc1ccc([C@@H]2[C@@H]3CCCC=C3[C@H](C#N)[C@@H](N)C2(C#N)C#N)s1 247847409 TULYKGHQHPYCEF-YQFWSFKMSA-N 322.437 3.381 30 40 DGEB O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1 273586 HTMIPJFTUIHERD-WOJGMQOQSA-N 305.293 3.132 30 40 DGEB CN(C)C(=S)SN1CCC(C#N)(c2ccccc2)CC1 16163090 BPABOTHKCLHLIH-UHFFFAOYSA-N 305.472 3.038 30 40 DGEB O=C1/C(=C(\c2ccccc2)N2CCOCC2)Cc2ccccc21 16972993 YRFZUSRRVUUYIW-VHEBQXMUSA-N 305.377 3.169 30 40 DGEB CO/N=C(\C)c1cccc(S(=O)(=O)NC2CCCCCC2)c1 17696660 UCRPJAPDSZLLJS-GHRIWEEISA-N 324.446 3.058 30 40 DGEB COc1ccc(OC)c(/C=C2\Oc3cc(C)cc(O)c3C2=O)c1 11865208 JPGBJRRHDJENNF-SXGWCWSVSA-N 312.321 3.334 30 40 DGEB biogenic CC(=O)c1cccc2c1N/C(=C1/Nc3ccccc3C1=O)C2=O 100490298 WEEUEDBDJBMPDS-FOCLMDBBSA-N 304.305 3.017 30 40 DGEB CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 222567 IINZFOWWKCYDFS-OAHLLOKOSA-N 312.398 3.022 30 40 DGEB N#Cc1ccc(C(=O)c2cccc(CN3CCSCC3)c2)cc1 2515276 HQXUDMCIEVVXEU-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)COc1cc(Cl)cc(Cl)c1 6001174 XBTGDXMAFRDJIT-AWEZNQCLSA-N 315.200 3.427 30 40 DGEB CNC(=S)N/N=C/c1ccc(Sc2ccc(C)cc2)o1 6214776 RCCIORHRLLWRFY-CXUHLZMHSA-N 305.428 3.167 30 40 DGEB Cc1n[nH]c(C)c1NC(=O)CCCCOc1cccc(C#N)c1 71896007 MFYSLGBPEHQPAF-UHFFFAOYSA-N 312.373 3.086 30 40 DGEB N#C[C@@]1(NC(=O)C[C@H]2CCCc3ccccc32)CCSC1 72273259 SLHDCKWMSFRXIJ-PBHICJAKSA-N 300.427 3.012 30 40 DGEB O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1 75164605 LNVXTWGSMULZRY-UHFFFAOYSA-N 318.420 3.183 30 40 DGEB Cn1cc([C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C(C)(C)C)cn1 95409781 COFIYSWKVMNQSW-HNNXBMFYSA-N 313.361 3.399 30 40 DGEB C=CCN1CCC[C@]12CCCN(C(=O)Nc1ccccc1F)C2 96214781 HQIGEOIEKMYYES-SFHVURJKSA-N 317.408 3.474 30 40 DGEB CCNC(=O)COc1cccc(N[C@@H](C)c2ccc(C#N)cc2)c1 96436950 BWEDJCQQVZLJCD-AWEZNQCLSA-N 323.396 3.246 30 40 DGEB COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(C)c2O)cc1 106886788 OVJIHSNZSOFRQU-RMKNXTFCSA-N 314.337 3.320 30 40 DGEB biogenic CC1(C)CC(=O)C(=NNc2ccc(C(F)(F)F)cc2)C(=O)C1 107896739 LGSXAOFBCZDFDV-UHFFFAOYSA-N 312.291 3.432 30 40 DGEB CC1(C)OB(c2csc(-c3ccc(F)cc3)n2)OC1(C)C 198091734 YITDZUDTPGWIQV-UHFFFAOYSA-N 305.183 3.248 30 40 DGEB C=C(C)CN(CC)C(=O)C1CCN(Cc2cccc(O)c2)CC1 199426699 SUCPRBAKDZDQEI-UHFFFAOYSA-N 316.445 3.029 30 40 DGEB CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 477759 HNKWSLBZKLKTQL-UHFFFAOYSA-N 307.353 3.405 30 40 DGEB C=CCN1C(=O)/C(=C\c2cccc(OC)c2OC)SC1=S 1505796 KHZAXLMQQZKYFR-FMIVXFBMSA-N 321.423 3.091 30 40 DGEB C/C(=N/OC(=O)c1cccc(Br)c1)c1ccncc1 5685734 GXZQIUUPAFZRRQ-YVLHZVERSA-N 319.158 3.425 30 40 DGEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)NC1=O 5908717 ZPUMFJNNRZXLBT-GDNBJRDFSA-N 309.346 3.176 30 40 DGEB CC[C@@H]1c2ccsc2CCN1CC(=O)NC1(C#N)CCCC1 9450441 JTYQGZVLFACGBN-CQSZACIVSA-N 317.458 3.010 30 40 DGEB COc1cc(C#N)ccc1OCc1nc2ccccc2nc1C 16265402 JFVKJPRAVQTMFY-UHFFFAOYSA-N 305.337 3.398 30 40 DGEB CCOc1ccccc1/C=C/C(=O)c1ccccc(NC)c1=O 19909700 GLQSYFKQCINFOE-OUKQBFOZSA-N 309.365 3.383 30 40 DGEB C#Cc1cccc(NC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)c1 23043193 LSXHEMAKSHJIDE-UHFFFAOYSA-N 310.353 3.042 30 40 DGEB C=CCOc1ccc(C(=O)Nc2nnc(SC)s2)cc1 39989055 RJNAAHGGMUOGHT-UHFFFAOYSA-N 307.400 3.077 30 40 DGEB N/C(=N\OCc1ccc(Br)cc1)c1ccsc1 39992628 SLHVNBQVLYHKOD-UHFFFAOYSA-N 311.204 3.348 30 40 DGEB Cc1nc2ccccc2n1/N=C/c1cn(C)nc1-c1ccncc1 63381538 GLGLTCZXRGWQNU-RGVLZGJSSA-N 316.368 3.022 30 40 DGEB C=CCn1cc(C(=O)NC[C@H]2CCCN2CC)c2ccccc21 65538660 KSPLPFIFHSWSPJ-OAHLLOKOSA-N 311.429 3.041 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N[C@H]1CCCCC[C@@H]1CO 79093312 UWIFVLCWLPBMJA-NEPJUHHUSA-N 313.323 3.325 30 40 DGEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccc(C)o1)C2 96056888 XLTSYOUXUSIDMS-ZWKOTPCHSA-N 305.418 3.162 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)c2ccccc2-c2nc(C)no2)n1 97055626 DEKOGEAHVGCPQK-ZDUSSCGKSA-N 324.365 3.300 30 40 DGEB COc1cc(C(=O)N[C@@H](C#N)c2ccsc2)ccc1Cl 97229988 PNGUOQZSHMMMHV-LBPRGKRZSA-N 306.774 3.405 30 40 DGEB Cc1cc(O)ccc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 168793419 TWJBOOLUQKFGHR-UHFFFAOYSA-N 322.773 3.027 30 40 DGEB C[C@H](c1cccc(C#N)c1)N1CCN(c2ccc(O)cc2)CC1 189343680 BUNOAGSODVALKR-OAHLLOKOSA-N 307.397 3.147 30 40 DGEB N#Cc1ccc(CN2[C@H]3CC[C@H]2CC(n2cccn2)C3)c(F)c1 1776009539 HLRZCMJLPOZPQK-HOTGVXAUSA-N 310.376 3.262 30 40 DGEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(C)cc1 34863 HPBHKJZQIYRJMK-INIZCTEOSA-N 311.337 3.073 30 40 DGEB C#CCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1 4851249 ACINFHLMOLDNQG-UHFFFAOYSA-N 308.363 3.047 30 40 DGEB COc1cc(OC)c(/C=C\C(=O)c2ccccc2O)c(OC)c1 4896039 AMZBRMFEFBZSCE-HJWRWDBZSA-N 314.337 3.314 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 5539468 PCVFZLPONQXWCM-SFQUDFHCSA-N 322.817 3.351 30 40 DGEB C/C(=N\NC(=S)Nc1ccccc1Cl)c1ccccn1 5957180 DIAIPLSVPPGTLG-VCHYOVAHSA-N 304.806 3.446 30 40 DGEB CN(CCC#N)C(=O)c1ccc2noc(-c3ccccc3)c2c1 9303151 VFZJGJNTLYLIMZ-UHFFFAOYSA-N 305.337 3.480 30 40 DGEB C[C@@H]1CCc2c(sc3nc(SCCC#N)nc(N)c23)C1 12545089 FTGOUAAEMGAPPX-MRVPVSSYSA-N 304.444 3.404 30 40 DGEB Cc1nn(Cc2ccccc2)c(C)c1CNc1ccc(C#N)cn1 12861881 MEVMXYHOIJTEHH-UHFFFAOYSA-N 317.396 3.427 30 40 DGEB CC(C)c1ccc(CN2CCN(C[C@H](C#N)CCC#N)CC2)cc1 22930092 FLXRNOLJKJMZLT-IBGZPJMESA-N 324.472 3.371 30 40 DGEB C#CCNC(=O)N(C)[C@H](c1ccc(Cl)cc1)c1cccnc1 69375739 OSDFDBHSQABMMM-MRXNPFEDSA-N 313.788 3.099 30 40 DGEB C=C(Br)CSc1nccn1Cc1ccccn1 71903282 KIHYEYSFBVVIHE-UHFFFAOYSA-N 310.220 3.327 30 40 DGEB N#C[C@@H]1CCC[C@H]1Nc1ccc(Br)cc1[N+](=O)[O-] 78996754 AVFRTINFHUSBRX-WCBMZHEXSA-N 310.151 3.461 30 40 DGEB CC(C)n1c(SCc2cc(C#N)ccc2F)nnc1N(C)C 95947714 PBQJTLOOIGQBRH-UHFFFAOYSA-N 319.409 3.228 30 40 DGEB C=CCNC(=O)Nc1ccc(NC2CCN(C(C)C)CC2)cc1 97082124 VYIZSGLJEHAOOG-UHFFFAOYSA-N 316.449 3.279 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 4610342 DDAXDTFFFWBTPX-YOODTWQTSA-N 304.306 3.337 30 40 DGEB Clc1ccc(N/N=C/c2ccc(Br)cc2)nn1 4962881 WWIQGVOOBRKMRK-VGOFMYFVSA-N 311.570 3.339 30 40 DGEB CCCCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N 5010616 AVDUDHZBABOQAS-UHFFFAOYSA-N 315.442 3.389 30 40 DGEB Cc1nc(-c2ccccc2)cc(=O)n1Cc1ccc(C#N)cc1 5608785 RLYWCYAKUMNTIB-UHFFFAOYSA-N 301.349 3.139 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1O 6341209 WCFCUJHEHZOPLY-QPJJXVBHSA-N 314.337 3.314 30 40 DGEB C[C@@H](C#N)Sc1nc2sccc2c(=O)n1-c1ccccc1 6907502 XPBZYPHZGZICOM-JTQLQIEISA-N 313.407 3.451 30 40 DGEB N#Cc1ccccc1OCC(=O)N1CCC[C@@H]1c1ccccc1 9895320 JJTAOSDVWQLAIT-QGZVFWFLSA-N 306.365 3.301 30 40 DGEB C#CCN1C(=O)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O 13939670 CBAWZABBNYCXLT-QINSGFPZSA-N 314.410 3.202 30 40 DGEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2F)cc1 16973531 KBODLCNHJVQQQJ-HNNXBMFYSA-N 311.312 3.000 30 40 DGEB CCOc1ccccc1/C=N/NCc1ccc(OC)c(OC)c1 20195665 IYAJVPOLGBZTGT-DEDYPNTBSA-N 314.385 3.226 30 40 DGEB N#Cc1cccc(CSc2nnc(C3CCCCC3)n2N)c1 21465118 IKSQJGFHADQNEK-UHFFFAOYSA-N 313.430 3.204 30 40 DGEB Cc1sc(NC(=O)Cc2cn3cccc(C)c3n2)c(C#N)c1C 69655398 RPNMLVRRFLIEEB-UHFFFAOYSA-N 324.409 3.374 30 40 DGEB CCN1CCN(C(=O)c2cccc(CC#N)c2)c2ccccc21 78880230 QIBUQGMGNFVYBB-UHFFFAOYSA-N 305.381 3.239 30 40 DGEB CC(=O)Nc1c(C)cc(NC(=O)C#Cc2ccccc2)cc1C 79994410 CGSHPMGSOUGIQR-UHFFFAOYSA-N 306.365 3.252 30 40 DGEB C=CCN(c1ccc(Br)cc1Cl)S(C)(=O)=O 89484408 PQYUERIZBKFXJL-UHFFFAOYSA-N 324.627 3.055 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C/C(=O)c1ccccc1O 104238825 PXZLQGSXNZZHEY-MDWZMJQESA-N 314.728 3.176 30 40 DGEB N#Cc1ccc(CN2CCC[C@H](COc3ccncc3)C2)cc1 1776000997 SVMNWKSHXSBDJZ-SFHVURJKSA-N 307.397 3.244 30 40 DGEB CCCCCCCOc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1 2309517 FFHNDNYGFVSKNK-ZDUSSCGKSA-N 307.390 3.239 30 40 DGEB CCc1nnc(S)n1/N=C/c1ccc(N2CCCCC2)cc1 6407000 AKGRRCAUHMBZRP-SFQUDFHCSA-N 315.446 3.002 30 40 DGEB C[C@H](OCCCNC(=O)c1cccc(C#N)c1)c1ccccc1 32907532 SYHQRQNZUIFWOE-HNNXBMFYSA-N 308.381 3.456 30 40 DGEB Cc1ccc(C)c(OC2CCN(C(=O)C(C)(C)C#N)CC2)c1 55709702 GWTNVGNRDBFLQD-UHFFFAOYSA-N 300.402 3.223 30 40 DGEB N#CCCN(CCC#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 71884592 BOYPKNRMYAHGNQ-CABCVRRESA-N 301.777 3.099 30 40 DGEB COc1csc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c1 78974346 VMVURFCOWQOZCA-GFCCVEGCSA-N 308.309 3.030 30 40 DGEB C#CC[C@@H](CC(F)(F)F)NC(=O)c1cc(-c2ccccc2)no1 585087198 IVVBKLFQLWOHBV-LBPRGKRZSA-N 322.286 3.416 30 40 DGEB CCn1cc(C2CCN(CCOc3ccc(C#N)cc3)CC2)cn1 97202919 OGVQXIGIJOPEEE-UHFFFAOYSA-N 324.428 3.033 30 40 DGEB C[C@@H](Cc1ccccc1Cl)NC(=O)N1CCC(C#N)CC1 58283545 CRZAYQJORFITBW-LBPRGKRZSA-N 305.809 3.216 30 40 DGEB N#Cc1ccc(NCc2ccc(N3CCCCCC3)nc2)nc1 48374106 VSCKHGNQWCAIKI-UHFFFAOYSA-N 307.401 3.341 30 40 DGEB CCC/C(O)=N/S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 48513942 ZQHRSTJSZTUAKH-UHFFFAOYSA-N 320.292 3.022 30 40 DGEB N#Cc1ccc(C(=O)NCCc2nc3ccccc3s2)cc1 17370814 FNXQCFKYKFNSJJ-UHFFFAOYSA-N 307.378 3.140 30 40 DGEB Cc1ccc(CNc2ncccc2C#N)c(OC[C@H]2CCOC2)c1 89623832 CBZDBWBOLYRRSQ-HNNXBMFYSA-N 323.396 3.289 30 40 DGEB CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(Br)cc1 76236904 KJRSZJCFDMXATO-ZDUSSCGKSA-N 323.190 3.008 30 40 DGEB CCSc1nc(N)c(C#N)c(Cc2ccccc2Cl)n1 223665645 UBNDRJJXZUHEGF-UHFFFAOYSA-N 304.806 3.287 30 40 DGEB Cc1nc(N2CCC(c3cnn(C)c3)CC2)c(Cl)cc1C#N 292326212 AQAHUYLRTIBKNX-UHFFFAOYSA-N 315.808 3.033 30 40 DGEB O=c1c(Cl)c(N/N=C/c2ccccc2)cnn1-c1ccccc1 5772500 FMXRXTKXBULNFT-YBFXNURJSA-N 324.771 3.332 30 40 DGEB Cc1ccccc1[C@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2 2601648 QZTCKOHOSODJKQ-OAHLLOKOSA-N 300.427 3.157 30 40 DGEB Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c(C#N)c1C 7441415 LWHACEUJYXPZDF-UHFFFAOYSA-N 308.168 3.087 30 40 DGEB CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1ccccc1 7785378 LBCFKKLIXVOZND-UHFFFAOYSA-N 313.788 3.282 30 40 DGEB N#C[C@H](C(=O)Cc1noc2ccccc12)c1nc2ccccc2o1 58168315 REXLLZJXWUBIST-GFCCVEGCSA-N 317.304 3.388 30 40 DGEB C=CCc1ccccc1OCc1cc(=O)n2c(C)csc2n1 21368881 KLSPBIWEIXJNIG-UHFFFAOYSA-N 312.394 3.372 30 40 DGEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)OCc1ccccn1 71822557 UTTRIVDFKBBVRV-KRWDZBQOSA-N 310.353 3.100 30 40 DGEB N#Cc1ccc(N2CCC(n3cncn3)CC2)cc1C(F)(F)F 71899509 DWYKNKYDHLVQCY-UHFFFAOYSA-N 321.306 3.010 30 40 DGEB CC[C@](C)(CCCNC(=O)C1(C#N)CCCCC1)C1OCCO1 72306331 RIDCNICJPVYHGB-QGZVFWFLSA-N 322.449 3.146 30 40 DGEB C=CCc1ccccc1OC[C@@H](O)CN1C[C@H](C)C[C@@H](C)C1 37530337 SGJBLJQBDGOGHY-NUJGCVRESA-N 303.446 3.133 30 40 DGEB N/C(=N\c1ccc(Cl)cc1)NN1CCCc2ccccc21 31636773 WOAPVWCBVXIOPU-UHFFFAOYSA-N 300.793 3.244 30 40 DGEB C#Cc1cccc(NC(=O)N[C@@H](CCCO)c2ccccc2)c1 77673806 GVZBKDYZWBDPJW-SFHVURJKSA-N 308.381 3.303 30 40 DGEB Ic1ccc(/C=N\N=C\c2ccco2)cc1 5030365 CVWNSAVIRMTBTK-DJJIWSAGSA-N 324.121 3.337 30 40 DGEB CC(C)(C)C1=NN(CCC#N)C(=O)c2cc3ccccc3n2C1 13564667 CKAKOLPJGASDCY-UHFFFAOYSA-N 308.385 3.413 30 40 DGEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1cccc(O)c1 8229307 JLNHVQGYYOHALG-RGVLZGJSSA-N 316.316 3.176 30 40 DGEB CCOC(=O)/C(=C/NCc1cc(Cl)ccc1Cl)C(C)=O 68675330 WPJKVDFRWFTONB-XYOKQWHBSA-N 316.184 3.119 30 40 DGEB Cc1nc2c([nH]c3ccc(F)cc32)c(=O)n1/N=C/c1ccccc1 494834 RHJTVMHDZAXUPT-KEBDBYFISA-N 320.327 3.208 30 40 DGEB CN(C)/C=C/C(=O)c1ccc(-n2cnc(Cl)c2Cl)cc1 161096 LSSUOISHHWILRK-BQYQJAHWSA-N 310.184 3.437 30 40 DGEB COc1cccc(O)c1C(=O)/C=C/c1ccc2c(c1)OCCO2 5211021 DNOSMGCNPGXFKZ-FNORWQNLSA-N 312.321 3.068 30 40 DGEB C/C(=N\OCC(=O)NCc1ccco1)c1cc2ccccc2o1 6052083 ATNNXLXUTULJDT-XDHOZWIPSA-N 312.325 3.083 30 40 DGEB C=C(C)CNC(=S)N1CCS/C1=N\c1ccccc1OC 6508884 ZFASGPNQAAHVNY-ICFOKQHNSA-N 321.471 3.182 30 40 DGEB COc1ccc(/C(=N\O)OC(=O)/C=C/c2cccs2)cc1 14988644 FQFQEKOBOUGAQY-IZCPETMFSA-N 303.339 3.149 30 40 DGEB Cc1ccc(C(C)C)cc1OCC(=O)N[C@@](C)(C#N)C1CC1 32911065 WDMCOFCGOAUVRZ-SFHVURJKSA-N 300.402 3.306 30 40 DGEB N#Cc1cccc(CNCc2cccc(NC(=O)C3CC3)c2)c1 48355052 DUDZKWZCILNMPW-UHFFFAOYSA-N 305.381 3.197 30 40 DGEB N#CCOc1cccc(NC(=O)N2CCc3ccccc3C2)c1 48516460 XPPDXKKKRIMFRY-UHFFFAOYSA-N 307.353 3.179 30 40 DGEB C[C@@H](Sc1ccc(C#N)cc1Cl)C(=O)Nc1ncccn1 95437150 AHLLINWCIUQUKZ-SECBINFHSA-N 318.789 3.121 30 40 DGEB CC1(C)OB(c2ccc(OC(F)=C(F)F)cc2)OC1(C)C 197133900 PWXFQLDQOJAACD-UHFFFAOYSA-N 300.085 3.400 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N1CCCC[C@@H]1c1cc[nH]n1 288894872 HWJFYJLOTWXTIU-GFCCVEGCSA-N 321.306 3.427 30 40 DGEB C=C(C)C[C@H](C)C(=O)N1CCc2c(Br)ccnc2C1 585122577 CABIJXRZDUJTOG-NSHDSACASA-N 323.234 3.331 30 40 DGEB CCOc1ccc([C@H]2CCCCC[C@@H]2OS(C)(=O)=O)cc1 1725328 RNPDNIBETWPOQL-CVEARBPZSA-N 312.431 3.478 30 40 DGEB C/C(=N\n1c(S)nnc1-c1ccc(C)cc1)c1ccncc1 103729578 DXYZWYONQSNYMJ-UDWIEESQSA-N 309.398 3.210 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)CCc1ccccc1 6295782 RUTMTUBJCRVNHB-UHFFFAOYSA-N 308.381 3.174 30 40 DGEB COc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)C(=O)/C(=N\O)C[C@@H]12 8617567 MWWKXSPOWADTQW-OKDDDJPZSA-N 311.381 3.481 30 40 DGEB Cc1nc(SCCn2c(C)csc2=O)c(C#N)c(C)c1C 12533721 PFBXKNITWZVDMT-UHFFFAOYSA-N 319.455 3.202 30 40 DGEB CC(C)Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cc1 101873128 IILZQSIBESZFCB-UICBKRPASA-N 320.458 3.339 30 40 DGEB Cc1nc(C#N)c(NC[C@@H](c2cccs2)N2CCCC2)o1 27992911 SXULJHAVPPESCC-ZDUSSCGKSA-N 302.403 3.165 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(=O)c1ccnc2ccc(OC)cc12 3875576 SRFCUPVBYYAMIL-CKFHNAJUSA-N 322.408 3.323 30 40 DGEB biogenic,in-vitro N#Cc1ccc(N2CC[C@H](OCCCc3ccccc3)C2)nc1 80232819 MCTLYZJVKCUYTQ-SFHVURJKSA-N 307.397 3.181 30 40 DGEB C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 118917870 QUXYZFGFQTUFKB-UNRCXBRCSA-N 318.457 3.096 30 40 DGEB CC(=O)c1ccccc1NCc1nnc(-c2cccc(C#N)c2)o1 89368513 PBZLTWSNWWSKEY-UHFFFAOYSA-N 318.336 3.423 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@H]4C[C@@]21C 118917874 BJYNFFFDYZKDTE-RBZZARIASA-N 316.441 3.401 30 40 DGEB C=CCOc1cc(C(=O)NCc2ccccn2)cc2occc12 72240244 RBDHLUPSKZUTFI-UHFFFAOYSA-N 308.337 3.323 30 40 DGEB CCn1ccnc1[C@@H]1CCCCN1C(=O)Cc1ccc(C#N)cc1 281300531 ASYPYGKMFNQGRK-KRWDZBQOSA-N 322.412 3.071 30 40 DGEB COC(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1 5335292 PJOGYMFYZZIQCI-VAWYXSNFSA-N 311.337 3.290 30 40 DGEB C/C(=N\O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 100942312 JWEDEUVVSKCOOW-RGVLZGJSSA-N 306.321 3.260 30 40 DGEB CC[C@H](CO)Nc1nc(-c2ccco2)c2c(c1C#N)CCCC2 20573686 RLYYYBTURREZFT-GFCCVEGCSA-N 311.385 3.275 30 40 DGEB N#Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCC2 1514810 HOCBVAHCWXWPAZ-UHFFFAOYSA-N 313.338 3.269 30 40 DGEB COc1ccccc1-n1c(SCC#N)nc2ccccc2c1=O 2216352 DQDUXWICONOQCI-UHFFFAOYSA-N 323.377 3.010 30 40 DGEB N#Cc1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 2636590 JNUXQENGVKANOH-UHFFFAOYSA-N 311.728 3.101 30 40 DGEB CCCCC[C@H](C)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5020325 NCOAHELVOMRBQC-LBPRGKRZSA-N 312.417 3.044 30 40 DGEB C/N=C1\S/C(=C/c2cc(Br)cs2)C(=O)N1C 6312727 CBEKRPFORXIZIH-SGLRTJAWSA-N 317.233 3.043 30 40 DGEB C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccccc1Cl 7634118 XWRYDXYLJDRPIU-JTQLQIEISA-N 322.821 3.237 30 40 DGEB COc1cc(/C=N/Nc2cccc(C)c2)cc([N+](=O)[O-])c1O 34800084 INAPLNYGVANVAA-CXUHLZMHSA-N 301.302 3.063 30 40 DGEB C#Cc1cccc(NC(=O)N[C@H](C)c2ccc3c(c2)CC(=O)N3)c1 47154123 DZTVFUTZKHQCGG-GFCCVEGCSA-N 319.364 3.045 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NCC(=O)N1CCC[C@H](C)C1 58155128 PKUKCPBVLHEETE-AWEZNQCLSA-N 315.417 3.016 30 40 DGEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(F)cc1 68943321 RYVLTXPDVWOLPT-NVNXTCNLSA-N 307.390 3.358 30 40 DGEB COc1cccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1OC 97144522 BEEZEIMFGATLQB-UHFFFAOYSA-N 313.313 3.096 30 40 DGEB C/C(NC(=O)[C@@]1(C)CC1(Cl)Cl)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100746048 NMDNFFOFDGFGOO-AYBNHREXSA-N 316.228 3.206 30 40 DGEB biogenic Cc1ccccc1C1=NOC(=O)/C1=C\c1cccc([N+](=O)[O-])c1 101662677 ZBNHFIZRGRQHPT-GDNBJRDFSA-N 308.293 3.248 30 40 DGEB COC(=O)c1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1C 408905011 RXRDBOHBPBQAEC-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc([C@H]3CO3)cc2)c1 1772768817 IELJHNIVCXDKQD-QGZVFWFLSA-N 322.364 3.240 30 40 DGEB Cc1c(NC2(C#N)CCCCC2)c(=O)n(-c2ccccc2)n1C 272830 DSUYJTVZVLAGKF-UHFFFAOYSA-N 310.401 3.123 30 40 DGEB Cc1ccc(/C=N/n2c(C)nc3c([nH]c4ccccc43)c2=O)cc1 499406 HOQWKEHINRNHRG-RGVLZGJSSA-N 316.364 3.377 30 40 DGEB N#Cc1ccccc1CN1c2cccc3cccc(c23)S1(=O)=O 794847 PFLGBUBXYDRELZ-UHFFFAOYSA-N 320.373 3.420 30 40 DGEB NC1=C(c2nc3ccccc3s2)C(=O)CN1C1CCCCC1 2390397 ZKFARNQRVNQGBF-UHFFFAOYSA-N 313.426 3.141 30 40 DGEB C[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccccc1C#N 7242419 FZNUCTLRFJHOAZ-ZDUSSCGKSA-N 305.381 3.486 30 40 DGEB C=CCOc1ccc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)cc1 7963903 IQKDBYHHBSHLJD-UHFFFAOYSA-N 312.369 3.054 30 40 DGEB CCC(C)(C)NCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 12792535 ROQBKAWBSCFLJT-LLVKDONJSA-N 319.474 3.461 30 40 DGEB C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1 13113516 MCKJRILDSVIIPC-LICLKQGHSA-N 319.158 3.425 30 40 DGEB COC[C@H](C)/N=C(/N)SCc1ccc(Cl)c2cccnc12 55062107 QOUAMUQFIMOEJR-JTQLQIEISA-N 323.849 3.471 30 40 DGEB CCCc1noc([C@H](C)n2c(C)nnc2-c2cccc(C#N)c2)n1 72921071 BCKBPXMTFCUXGQ-NSHDSACASA-N 322.372 3.070 30 40 DGEB C[C@@H](c1ccc(Cl)cc1)N(C)CC(=O)NC1(C#N)CCCC1 74236044 NKKCPGAZOIWVAG-ZDUSSCGKSA-N 319.836 3.285 30 40 DGEB Cc1ocnc1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101978 PVUQQDZOAOXZHD-UHFFFAOYSA-N 313.401 3.308 30 40 DGEB O=C1C=C(Cl)[C@H]2C=CC3=C4C2=C1C=C[C@H]4C(Cl)=CC3=O 100809821 YBQUXRYDCWDOSA-OCAPTIKFSA-N 303.144 3.362 30 40 DGEB N#Cc1ccnc(NCc2nccn2CCCc2ccccc2)c1 330032583 PJPADSSXZRCFOS-UHFFFAOYSA-N 317.396 3.395 30 40 DGEB O=C(C[n+]1ccccc1CO)c1ccc(-c2ccccc2)cc1 1559955 DWCCFKRZQCDABW-UHFFFAOYSA-N 304.369 3.016 30 40 DGEB O[C@@H]1[C@@H]2O[C@@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O 2001189 DQEPMTIXHXSFOR-WCIQWLHISA-N 302.329 3.432 30 40 DGEB in-vitro N#CCSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1 5014701 UOMUJEYOMGZPPW-UHFFFAOYSA-N 308.366 3.256 30 40 DGEB N#Cc1cccnc1SCC(=O)Nc1ccc2c(c1)CCC2 7051977 DIDIWRNYWKSMBX-UHFFFAOYSA-N 309.394 3.173 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OCC)cc1 14012178 OQGLXTMXSXKRES-UHFFFAOYSA-N 324.380 3.253 30 40 DGEB Cc1ccc(NC(=O)CNc2oc(C(C)C)nc2C#N)cc1C 41154465 WIOFNJCOBBUIKS-UHFFFAOYSA-N 312.373 3.337 30 40 DGEB Cc1ccc(C)c(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 72331297 BLWNCCMZQVJKKU-UHFFFAOYSA-N 319.408 3.138 30 40 DGEB N#Cc1ccc(Oc2cccc(NC(=O)c3cccnc3)c2)nc1 78146356 FICPMBFEUFUUSU-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB N#Cc1c(F)cccc1OCc1nc2cc([N+](=O)[O-])ccc2o1 89768093 IXIBHIDVBFBHTA-UHFFFAOYSA-N 313.244 3.326 30 40 DGEB CC[C@@H](Cc1ccccc1Br)C(=O)N[C@H](C)C#N 89943683 IPVAYHOKKYVUIQ-MNOVXSKESA-N 309.207 3.046 30 40 DGEB Cc1ccc([C@@H](C)NCc2nnc(-c3ccc(C#N)cc3)o2)o1 97111282 YYUFMYLBYNPGDK-GFCCVEGCSA-N 308.341 3.361 30 40 DGEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccc(Cl)cc2)CC1 100964814 HAQZVLLLONTIBB-OKZSJMTASA-N 319.836 3.091 30 40 DGEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2cccc(Cl)c2)CC1 100986925 RRUBQFBWZLIJHL-YJCKEEKTSA-N 319.836 3.091 30 40 DGEB COc1ccc([C@H]2/C(=N/O)Oc3c2c(=O)oc2ccccc32)cc1 103684746 HRLOOWLYWNKATE-RMYFCYLKSA-N 323.304 3.114 30 40 DGEB CC(C)N1CC[C@H](NC(=O)CC#N)[C@H]1c1ccc(Cl)c(F)c1 248611668 XPFKBFBADCNOAA-GOEBONIOSA-N 323.799 3.033 30 40 DGEB C[C@@H]1CCc2c(sc(NC(=O)CCN3CCCC3)c2C#N)C1 54423518 SFQMFIJMPWQODA-GFCCVEGCSA-N 317.458 3.169 30 40 DGEB COc1ccc(CNc2nnc(S[C@@H](C)C#N)s2)cc1 14158717 JINWLLYANZWMAP-VIFPVBQESA-N 306.416 3.163 30 40 DGEB N#CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3S2)cc1 14490802 HRUAJCVMHPKXEW-MRXNPFEDSA-N 310.378 3.244 30 40 DGEB CCCN(CC#N)C(=O)c1ccc(CN(CC)C(C)C)cc1 69416957 MCXGJNDUXGHPHO-UHFFFAOYSA-N 301.434 3.293 30 40 DGEB Cc1cc(Cl)c(C)c(S(=O)(=O)N(C)CCC#N)c1Cl 8745246 MFCQJSXXSKIPNO-UHFFFAOYSA-N 321.229 3.144 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(NCc2ccc(C(N)=O)cc2)c1 97096733 DXUHUGMVTMYBMS-UHFFFAOYSA-N 319.286 3.288 30 40 DGEB CCn1c(N/N=C/c2ccccc2OCC#N)nc2ccccc21 408692908 YEWNBVVCMANWRH-DEDYPNTBSA-N 319.368 3.405 30 40 DGEB COc1ccc(OC)c(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1 38201173 WXGYOJJZAYJGIZ-YBEGLDIGSA-N 301.302 3.058 30 40 DGEB Cc1cccc(C[C@H]2S/C(=N\c3cccc(C)n3)NC2=O)c1 13284509 VPKAOIWFSMGTSH-CQSZACIVSA-N 311.410 3.160 30 40 DGEB N#Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2F)cc1 7387692 UHYVHRCKJQLBNV-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB CSc1ccc(O[C@@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 1725346 AKHMIBKOJGUATQ-KGLIPLIRSA-N 316.444 3.075 30 40 DGEB CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C2=C1CCCC2=O 5718761 OXYGRSMUULCLAW-CQSZACIVSA-N 324.302 3.409 30 40 DGEB O/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 5854459 UQVOYAXWHHOBQI-LSCVHKIXSA-N 301.186 3.111 30 40 DGEB C=CCSc1[nH]c(=O)cc(C)c1C(=O)Nc1ccccc1 6589236 ZNLMJHUESWFORX-UHFFFAOYSA-N 300.383 3.214 30 40 DGEB Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(C#N)cc3)ccc2o1 21794874 MPQOTLFTSFPBPI-NSHDSACASA-N 320.352 3.447 30 40 DGEB CN(C)[C@@H](CNc1oc(-c2ccco2)nc1C#N)c1ccco1 27740739 IEMURDOABCZMSG-LBPRGKRZSA-N 312.329 3.114 30 40 DGEB Cc1ccc(Cl)cc1-n1c(C)cc(/C=N/NC(N)=S)c1C 33719306 WQBZDDUCAYADJR-QGMBQPNBSA-N 320.849 3.223 30 40 DGEB COc1ccc(S[C@@H](C)C(=O)N[C@H](C#N)CC(C)C)cc1 69538233 FTADYXNDIRASCS-STQMWFEESA-N 306.431 3.230 30 40 DGEB CC(C)N(CC#CCNC(=O)c1cccc(Cl)c1)C(C)C 75164457 PZZUFRPVPIVQQX-UHFFFAOYSA-N 306.837 3.192 30 40 DGEB C/C(=N\c1cccc(O)c1)c1c(O)c2ccccc2n(C)c1=O 101161082 RIJHUXGFOQOVOZ-YBFXNURJSA-N 308.337 3.090 30 40 DGEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccc(F)cc1 253374820 NRPRCRHJOZGKPX-JQHSSLGASA-N 305.393 3.008 30 40 DGEB C=CCNCc1cc(Br)c(OC)c(OCC)c1 8253588 AOSAJISPJRPDPV-UHFFFAOYSA-N 300.196 3.132 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])s2)s1 3161925 ZXAIOMBRZBJFQR-YDWXAUTNSA-N 310.316 3.079 30 40 DGEB C=CCn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1321081 CKLDQFBHXVGKGV-SNVBAGLBSA-N 303.431 3.190 30 40 DGEB COC(=O)[C@@H](C)Oc1ccc(/C=C/c2ccc(C#N)cn2)cc1 176988757 KXHQSUGHFIQKRP-LPZVBRGNSA-N 308.337 3.064 30 40 DGEB CC(=O)[C@@H]1[C@@H](C(C)C)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 4450389 HKIHEEQDLLDBIF-KZNAEPCWSA-N 305.381 3.165 30 40 DGEB COc1ccc(-c2cc3ncn(CCC#N)c(=O)c3s2)cc1 5332911 KGXVOAXLGGYCES-UHFFFAOYSA-N 311.366 3.047 30 40 DGEB Cc1ccc(C)c2c(C)c(C(=O)N[C@@]3(C#N)CCSC3)oc12 69599774 TUZYCDQADXDQLJ-QGZVFWFLSA-N 314.410 3.487 30 40 DGEB Cc1nnc(N2CCC[C@H]2c2ccc3c(c2)OCO3)c(C#N)c1C 69534374 IENYTHORKGQWHG-HNNXBMFYSA-N 322.368 3.035 30 40 DGEB N#Cc1ccc(N2CC[C@@H](N3CCCc4ccccc43)C2=O)cc1 71817750 KLOJDWSSUDEPFL-LJQANCHMSA-N 317.392 3.116 30 40 DGEB CCCOC(C)(C)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225837798 JEBKCWSQSNXWFC-UHFFFAOYSA-N 304.390 3.489 30 40 DGEB C=CCO[C@@H]1CCN(C(=O)c2ccoc2)[C@H]1Cc1ccccc1 96200086 PMWJBRNPMUPYFJ-ZWKOTPCHSA-N 311.381 3.308 30 40 DGEB N#Cc1ccccc1NC(=S)NC(=O)/C=C/c1cccs1 266957 RNLXQZMFPBOLMZ-BQYQJAHWSA-N 313.407 3.146 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)s2)cc1 5179852 AAQSJGJWGLGAPB-ZSOIEALJSA-N 314.819 3.022 30 40 DGEB N#Cc1ccc(NC2CCC(Nc3ccc(C#N)cn3)CC2)nc1 40520182 XPRAKHUJHZDKSR-UHFFFAOYSA-N 318.384 3.055 30 40 DGEB CC(C)(C)[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1cccs1 52838491 HYCVJAXOYLFPFA-DOTOQJQBSA-N 319.474 3.233 30 40 DGEB CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1)c1ccc2c(c1)OCO2 544626 UCRMIQMNZGDSSZ-MAUKXSAKSA-N 323.348 3.250 30 40 DGEB COc1ccc(/C=C/C(=O)C(C(=O)O)=C2SCCS2)cc1 1086413 CIGHLURBFNHDGV-QPJJXVBHSA-N 322.407 3.054 30 40 DGEB Cc1cc(/C=N/N2CCOCC2)c(C)n1-c1ccc(Cl)cc1 3260087 OCLNORKBPXMGAJ-XDHOZWIPSA-N 317.820 3.414 30 40 DGEB N/N=C(/C(=O)c1ccc2c3c(cccc13)CC2)c1ccccc1 4701202 ZWVNJVYKXOPQHB-ZBJSNUHESA-N 300.361 3.484 30 40 DGEB CN1C(=O)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1F 5879370 KVOSHKARVLMLDT-MRXNPFEDSA-N 308.312 3.129 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1ccccc1 12408539 SHYPTVOAIGGIMG-AWEZNQCLSA-N 310.357 3.292 30 40 DGEB C#Cc1cccc(NC(=O)COc2ccc(F)cc2Cl)c1 12776892 FWJZALDXADSDFB-UHFFFAOYSA-N 303.720 3.478 30 40 DGEB NC1=N/C(=N\c2ccc(Br)cc2)c2ccccc21 13115128 ZVGLSKOOEGXKKZ-UHFFFAOYSA-N 300.159 3.246 30 40 DGEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/c1oc(C)c(C)c1C#N 14134483 NCTXHPLSVXLQPM-VXLYETTFSA-N 323.308 3.439 30 40 DGEB O=C(COC(=O)c1cc2ccccc2o1)C1=C[C@@H]2C=CC=C[C@H]2O1 19626829 UALAGWRPJTYHGP-SWLSCSKDSA-N 322.316 3.184 30 40 DGEB COc1ccc2c(C#N)cccc2c1I 34276265 DHMJKHNLPGQGDX-UHFFFAOYSA-N 309.106 3.325 30 40 DGEB CC(C)Oc1ccccc1CSc1nc(N)cc(N)c1C#N 54915126 SVIFCNCTNWPZEM-UHFFFAOYSA-N 314.414 3.197 30 40 DGEB CCOC(=O)c1ccc(C#Cc2ccc(C(=O)OCC)cc2)cc1 59171370 FEJKRXHSQAVDMJ-UHFFFAOYSA-N 322.360 3.440 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1OCC[C@H]1CNCC(C)(C)CCC#N 76042689 HMXAWNMUSPLGOI-DOTOQJQBSA-N 318.465 3.034 30 40 DGEB CSC[C@@H](CCO)Nc1c(C#N)cnc2ccc(Cl)cc12 76063220 ZFDPFWFKFNOECM-GFCCVEGCSA-N 321.833 3.286 30 40 DGEB Cc1noc(COc2ccc(OCc3ccccc3C#N)cc2)n1 96406567 DGPQUSJAAHBHJP-UHFFFAOYSA-N 321.336 3.408 30 40 DGEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)NC[C@@H](C)C#N 96417034 LZRMYNNWFGTSMH-JTQLQIEISA-N 312.291 3.160 30 40 DGEB CCOc1ccc2nc(NC(=O)c3c[nH]c(C#N)c3)sc2c1 97048260 VRSKYNMRMUJZGR-UHFFFAOYSA-N 312.354 3.147 30 40 DGEB COc1ccccc1[C@H]1C[C@@H](C)CCN1Cc1ncc(C#N)cn1 521844211 NORLQEYXHWUMDE-WMLDXEAASA-N 322.412 3.330 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1 536314 UOYHSLPKHFHISU-QGZVFWFLSA-N 307.349 3.484 30 40 DGEB C[C@@H]1CCCN1CC#CC(O)(c1ccccc1)c1ccccc1 1259792 LMEKONRXAOSIGP-GOSISDBHSA-N 305.421 3.410 30 40 DGEB CCOC(=O)c1ccc(/N=C\C(Cl)=C(\Cl)C(=O)O)cc1 5410721 RFKQBCRSEOQRNQ-QROVAJIDSA-N 316.140 3.339 30 40 DGEB Cc1nnc(N/N=C/c2c3ccccc3cc3ccccc23)n1N 8375238 WPGCUAQTJBQMHB-RGVLZGJSSA-N 316.368 3.053 30 40 DGEB COc1cc(C#N)ccc1OCCOc1ccccc1C(C)=O 12910189 ZQUXUROFZUKLJX-UHFFFAOYSA-N 311.337 3.227 30 40 DGEB CC(C)C[C@@H](C#N)NC(=O)Cc1ccc(Br)cc1 71186230 KJNPOQBEWHJSCX-ZDUSSCGKSA-N 309.207 3.046 30 40 DGEB Cc1ccc(C#N)cc1NC(=O)N1CCO[C@@H](c2ccccc2)C1 79317264 UBFHKBJQYGEGCI-GOSISDBHSA-N 321.380 3.472 30 40 DGEB O/C(Cn1c(C2CCCCC2)nc2ccccc21)=N\c1ncn[nH]1 90367658 SJRWIRCMBZCLBF-UHFFFAOYSA-N 324.388 3.490 30 40 DGEB CCCCCCCCCCOC(=O)CCN[C@H](C)C(=O)O 103007068 HYFUMNNWPYSRLY-CQSZACIVSA-N 301.427 3.123 30 40 DGEB CCOc1c(Br)cc(C#N)cc1Br 408538138 JRGGKYCEWQGQPN-UHFFFAOYSA-N 304.969 3.482 30 40 DGEB CN(C)c1ccc(/C=N/N=c2/sc3ccccc3n2C)cc1 307984 HEPIDYSGDJMWNR-WPQXUMJZSA-N 310.426 3.241 30 40 DGEB COc1ccccc1CC(=O)Nc1ccc(C#N)c(Cl)c1 5721201 NNNLWFSOLNRCRO-UHFFFAOYSA-N 300.745 3.401 30 40 DGEB C/C(=N\Nc1nncc2ccccc12)c1ccc2c(c1)OCO2 6287642 JXXAIORCKBWPHB-YBFXNURJSA-N 306.325 3.195 30 40 DGEB COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(C#N)c2)c1 8355609 SOZZWUKIAYOYSU-GFCCVEGCSA-N 310.353 3.066 30 40 DGEB CCCOc1ccccc1NCC(=O)Nc1ccccc1C#N 9220433 OXGUZHRBKISRJI-UHFFFAOYSA-N 309.369 3.398 30 40 DGEB C=CCn1c(SCC(=O)OC)nnc1-c1csc(C)c1C 17056647 YEYIWCAGCPQQAH-UHFFFAOYSA-N 323.443 3.075 30 40 DGEB COc1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1 17720944 RCTKGWCNMZIFQZ-ZCXUNETKSA-N 312.394 3.458 30 40 DGEB O=C1CCCC2=C1C(c1cccc(O)c1)C1=C(CCCC1=O)N2 19973817 YTZZQXFPQQZWNO-UHFFFAOYSA-N 309.365 3.093 30 40 DGEB Cc1ccc(C(=O)N(CCC#N)CCC(F)(F)F)c(F)c1 88219957 JQQZADZGEMUGEP-UHFFFAOYSA-N 302.271 3.442 30 40 DGEB C[C@H]1[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H](O)[C@]21C 118928988 RYEZPKROXBMJEA-FSXBRGHQSA-N 318.457 3.096 30 40 DGEB CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(CC)OC)c(C#N)c1 225791603 JABZITPBYUZXOC-SJCJKPOMSA-N 304.390 3.489 30 40 DGEB C/N=C1/S/C(=C\c2c(OC)ccc3ccccc23)C(=O)N1C 408930064 ROXSIFKBQUMSGG-VZYPWXMNSA-N 312.394 3.380 30 40 DGEB Cc1ccc(NCC(=O)NC2(C#N)CCCCC2)c(Cl)c1 15291123 OONKHVYCGPYVAJ-UHFFFAOYSA-N 305.809 3.403 30 40 DGEB O=C1c2ccccc2C(=O)N1/N=C/c1ccccc1C(F)(F)F 3320505 YACPOZQCTFFGLI-AWQFTUOYSA-N 318.254 3.336 30 40 DGEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)C2(C#N)C#N)cc1 4898781 ZXANCUNDXQIUDS-SJORKVTESA-N 302.333 3.325 30 40 DGEB C=CC[C@H]1CCC/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1 344514 VYJMBJUSAWBXPK-AQTLKONXSA-N 306.431 3.396 30 40 DGEB COc1ccc2cc(C#N)c(SCC(=O)OC(C)C)nc2c1 410673 LCAWCGBIQHTPNC-UHFFFAOYSA-N 316.382 3.159 30 40 DGEB Cc1nnc(C)n1/N=C/c1cccc(OC(F)(F)C(F)F)c1 2790857 YDMDZJQFPLHCHP-CNHKJKLMSA-N 316.258 3.014 30 40 DGEB CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 5145673 PIURUYXYLOYHFA-YBEGLDIGSA-N 309.321 3.363 30 40 DGEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(C)cc1)NCC2 5205005 YZIHUSGTZGSJAM-ATVHPVEESA-N 323.392 3.382 30 40 DGEB Cc1cccc2[nH]c3c(=O)n(/N=C/c4ccc(F)cc4)cnc3c12 5574658 RJWCNHLEXSKUTF-ZVBGSRNCSA-N 320.327 3.208 30 40 DGEB CC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccc1 6542347 XIMGWOPMLCTLIR-UHFFFAOYSA-N 308.445 3.412 30 40 DGEB N#Cc1c(COC(=O)c2ccc(F)c(F)c2)cn2ccccc12 14853864 CLAKIIYSUMFJQV-UHFFFAOYSA-N 312.275 3.446 30 40 DGEB Cc1nnc(N2CCC(c3ccc(O)cc3)CC2)c(C#N)c1C 29531014 VSRBUNSORPTISM-UHFFFAOYSA-N 308.385 3.055 30 40 DGEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1ccc(C)o1)C2 96056887 XLTSYOUXUSIDMS-QZTJIDSGSA-N 305.418 3.162 30 40 DGEB C[C@@H](NC[C@@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 97034622 LXSKBDCZOKHPTD-CJNGLKHVSA-N 305.381 3.335 30 40 DGEB C[C@@]12CC[C@@H]3[C@H](C(=O)C=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 253617402 KPRGOTLNGIBVFL-ZRYOEQAYSA-N 302.414 3.058 30 40 DGEB in-vitro C=CCOc1c(Br)cc(Br)cc1CO 308707603 XIQJBIVGMOKKAK-UHFFFAOYSA-N 321.996 3.269 30 40 DGEB Cc1ccc2nc(SCC(=O)OC(C)C)c(C#N)cc2c1 416646 VDCAVBKAHRVZEQ-UHFFFAOYSA-N 300.383 3.459 30 40 DGEB C=CCc1cc(C(=O)NCc2ccc(OC)cc2)ccc1OC 14396612 PVLFDUSSTIBJFY-UHFFFAOYSA-N 311.381 3.362 30 40 DGEB COc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1C#N 16101427 TWGCMVBZAAESNR-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB C=CCn1c(=N)n(CCOc2ccccc2C)c2ccccc21 19900371 JFOLPRZSIZNOMW-UHFFFAOYSA-N 307.397 3.496 30 40 DGEB N#CCOc1cccc(NC(=O)NCCc2cccs2)c1 48514472 XDXXLOMFPJVVFK-UHFFFAOYSA-N 301.371 3.015 30 40 DGEB CC(=O)c1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1 51319096 NMTFKCYPYKXCCQ-UHFFFAOYSA-N 317.348 3.354 30 40 DGEB C[C@H](SCC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1F 58305579 PCKOXIRVSRYSTD-ZBEGNZNMSA-N 306.406 3.428 30 40 DGEB CN1CCc2nc(Cl)c(C#N)c(-c3ccccc3F)c2C1 96511132 NQJGHEKHZHAEFI-UHFFFAOYSA-N 301.752 3.401 30 40 DGEB COc1ccc(/C(=N/O)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 100338132 FQBOLMUTDDLPMN-FXDIGPMBSA-N 311.337 3.406 30 40 DGEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(C)=O 223333311 WXWQCXKXUFUIQV-LJQANCHMSA-N 322.408 3.079 30 40 DGEB C[C@@H](CNc1ccccc1)/N=C(/O)c1[nH]nnc1-c1ccccc1 330031642 BRDFVYVFWPBJMZ-ZDUSSCGKSA-N 321.384 3.277 30 40 DGEB N#Cc1c2n(c(=S)n(-c3ccc(F)cc3)c1=O)CCCCC2 3231210 UCLFKFNZAXOUBC-UHFFFAOYSA-N 315.373 3.106 30 40 DGEB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC#N 4996715 GBFSOCCDCNZQOG-UHFFFAOYSA-N 321.837 3.488 30 40 DGEB COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 12362615 PQVQTWASAUAEGG-GZTJUZNOSA-N 315.329 3.448 30 40 DGEB N#CCSCC(=O)Nc1nnc(-c2ccccc2Cl)s1 48945357 NPRFXWIEQYAZIN-UHFFFAOYSA-N 324.818 3.054 30 40 DGEB CCCS(=O)(=O)CCSc1ccc(C#N)cc1Cl 96484241 RQOUBMPGPUVBIP-UHFFFAOYSA-N 303.836 3.129 30 40 DGEB C/C(O)=C1/C(=O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1 102436929 AMIIWJVGKMYHLB-NOCRFKNCSA-N 307.349 3.484 30 40 DGEB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC)cc1C#N 225819342 BAVPFVPZAQHYIV-QGZVFWFLSA-N 304.390 3.347 30 40 DGEB Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1Br 307442487 ASKNJJQBLNRYAR-UHFFFAOYSA-N 311.028 3.365 30 40 DGEB C[C@H](C(O)=Nc1ccc(C(C)(C)C)c([N+](=O)[O-])c1)n1cncn1 330031925 GABGFGKXHBWHDF-SNVBAGLBSA-N 317.349 3.333 30 40 DGEB COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1Cl 6328267 DLPNEXMXGSKQAG-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB COc1ccc(-c2nc(COc3ccc(C#N)cc3)no2)cc1 23947459 LKOPJDSLWQDQIT-UHFFFAOYSA-N 307.309 3.196 30 40 DGEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(C#N)cc1 34799311 LWXJHLRBSVPAEL-PVYFLZRGSA-N 306.394 3.436 30 40 DGEB Cc1ccc(CN(CC(=O)N[C@@](C)(C#N)C2CC2)C(C)C)s1 58147675 JLLIDUKNOBGNGS-KRWDZBQOSA-N 319.474 3.075 30 40 DGEB N#Cc1ccc(N/N=C2\SC(=N)N=C2c2ccccc2)cc1 111910092 DCEQONPXQBDQEA-VMMOMXEYSA-N 305.366 3.455 30 40 DGEB O=C(/N=C(/Nc1ccccc1)N1CCOCC1)Nc1ccccc1 13285716 JHSJBKOPQJXJGT-UHFFFAOYSA-N 324.384 3.019 30 40 DGEB C[C@H](O/N=C(/N)c1cccs1)C(=O)Nc1cccc(Cl)c1 67768936 FJDNMGOZBLZJFM-VIFPVBQESA-N 323.805 3.066 30 40 DGEB C=CCNC(=O)CC1(CC(=O)Nc2nccs2)CCCCC1 69665613 CFGXURZRLOMOQF-UHFFFAOYSA-N 321.446 3.115 30 40 DGEB CC[C@@H](C(=O)OC)N(C(=O)c1cccc(C#N)c1)c1ccccc1 69737060 KWPUDEJEOWXHEH-KRWDZBQOSA-N 322.364 3.157 30 40 DGEB Cc1cccc([C@@H]2C[C@H]2C(=O)Nc2ccn(CCCC#N)n2)c1 72287827 KJZHZTLWWMNGAB-JKSUJKDBSA-N 308.385 3.238 30 40 DGEB N#Cc1ccccc1Sc1ccc(C(=O)Nc2nc[nH]n2)cc1 75092959 URGOXXGYPYOJHW-UHFFFAOYSA-N 321.365 3.080 30 40 DGEB COc1cc(/C=N/c2ccc(F)cc2)ccc1O[C@H](C)C(=O)O 409020362 OMHYOHAELKDKMP-VURRPDKYSA-N 317.316 3.437 30 40 DGEB C=CCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1 224674265 LLEGDBAKMRVZAU-UHFFFAOYSA-N 309.337 3.346 30 40 DGEB O/N=C/c1ccc(Cl)c(I)c1Cl 83301854 LJWKJZNSQXMQPS-QDEBKDIKSA-N 315.925 3.406 30 40 DGEB Cc1cc(F)c(S(=O)(=O)/N=C(\O)[C@H]2CC=CCC2)cc1F 96474040 PISQQMZWTNNPOR-JTQLQIEISA-N 315.341 3.275 30 40 DGEB CCc1nc([C@H](C#N)C(=O)c2cc(C(C)=O)cn2C)sc1C 83817781 KPWAITZNOOELQA-GFCCVEGCSA-N 315.398 3.045 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\Cc2ccccc2)c([N+](=O)[O-])c1 17162439 QYBYRPHXHXLZGL-DHDCSXOGSA-N 300.274 3.143 30 40 DGEB N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccn1 3293037 CETOZKSKZYJFQU-UHFFFAOYSA-N 308.316 3.402 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(Oc3cnccn3)c2)c1 32817546 ULPFTEVJPKQDGB-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(C#N)cc2)c1C 3308970 NGPYMQQFWMSOLP-UHFFFAOYSA-N 322.364 3.202 30 40 DGEB CC/N=C1\S/C(=C\c2cn(C)c3ccccc23)C(=O)N1CC 6569622 DVAHDRBSNLHDOQ-YBKXKOAPSA-N 313.426 3.490 30 40 DGEB C=CCSc1nnc(CN2CCCC2)n1Cc1ccccc1 58186176 BKEIYPQDCCLKFG-UHFFFAOYSA-N 314.458 3.200 30 40 DGEB N#Cc1ccc(OC2CCC(N[C@@H]3CCCSC3)CC2)nc1 97370873 BTJPPBLTJCEAMV-HWOWSKLDSA-N 317.458 3.128 30 40 DGEB CC(C)COCC/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 48418192 NSZKNZRJGPJSIB-UHFFFAOYSA-N 319.810 3.048 30 40 DGEB Cc1csc(SCc2ccccc2C(=O)OCC#N)n1 5426742 PGTOUALUZQQJIE-UHFFFAOYSA-N 304.396 3.424 30 40 DGEB C=CCN(c1ccccc1F)S(=O)(=O)c1ccc(OC)cc1 224857355 IWVIIEDJJIJJQP-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB O=C(NCC#CCOc1cccc(C(F)(F)F)c1)C1CCC1 90610475 RFVMYWHWRTVIOO-UHFFFAOYSA-N 311.303 3.004 30 40 DGEB C=CCn1c(C)cc(C(=O)COc2ccc(C#N)cc2OC)c1C 3431864 MDDQLUASDNEBFW-UHFFFAOYSA-N 324.380 3.433 30 40 DGEB C=CCNc1nnc(SCCOC(=O)c2ccccc2)s1 5784152 OXWYMOWKAOSRIK-UHFFFAOYSA-N 321.427 3.085 30 40 DGEB C=CCSc1ccccc1NS(=O)(=O)c1c(C)noc1C 7709680 DJAYNOPWIMAZBM-UHFFFAOYSA-N 324.427 3.370 30 40 DGEB CCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21 8048376 IJCXNONTWUYMDZ-WOJGMQOQSA-N 304.357 3.379 30 40 DGEB CCOc1cc(/C=N/Nc2ccccc2)cc([N+](=O)[O-])c1O 16688280 AFINWZJCKUPLRN-MHWRWJLKSA-N 301.302 3.145 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)n1 68721780 LJAYWXCFXOBHDC-KOLCDFICSA-N 322.336 3.374 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](N)c1ccnc2ccc(OC)cc12 96179471 RIEKOKLABHBCGI-SMHQJORMSA-N 323.440 3.140 30 40 DGEB N#Cc1cc(F)ccc1N1CCC(OC[C@H]2CCCCO2)CC1 96455887 FFXBWGVXHYKZQE-QGZVFWFLSA-N 318.392 3.252 30 40 DGEB COc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cc1F 97144446 WXSXOANXYLBVHA-UHFFFAOYSA-N 301.277 3.226 30 40 DGEB N#CCC(=O)c1cc(Cl)cc(I)c1 97446554 OOVBETMKIVHHLS-UHFFFAOYSA-N 305.502 3.041 30 40 DGEB C=CCn1/c(=N/C(=O)C2CC2)sc2cc(OCC)ccc21 100875029 VGMYTQRVHARUEU-MSUUIHNZSA-N 302.399 3.125 30 40 DGEB O/N=C1/CCCCCC[C@H]1Sc1nnnn1-c1ccccc1 100965024 LDOMFXDYZIHYCJ-CPZHOGDASA-N 317.418 3.307 30 40 DGEB CN(C)c1ccc(C(C#N)(C#N)c2ccc(N(C)C)cc2)cc1 480971 RKKHWWJPPNBARQ-UHFFFAOYSA-N 304.397 3.152 30 40 DGEB CC1=C/C(=N/N=C2\N=C(O)[C@H](CC(=O)O)S2)CC(C)(C)C1 4482552 HTROGAJFRPSZMM-XBTXGSBDSA-N 309.391 3.011 30 40 DGEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1O 5463934 KBFMVJHKOBUUHQ-MHWRWJLKSA-N 301.302 3.145 30 40 DGEB C[C@@H](c1cccnc1)N1CCCN(c2ccc(C#N)cc2)CC1 71819444 NJEULTSOXGOMLD-INIZCTEOSA-N 306.413 3.227 30 40 DGEB C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2ccccc2)CC1 71879650 VTCHKNSAAVUVJX-HNNXBMFYSA-N 301.434 3.087 30 40 DGEB C[C@@H](C(=O)N[C@H](C#N)c1ccccc1Cl)C1CCOCC1 95439535 PUTHOXOGEXOAGR-IAQYHMDHSA-N 306.793 3.084 30 40 DGEB C#CCOC(=O)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1 73642063 ZIOUZENCOTVNGQ-UHFFFAOYSA-N 322.276 3.193 30 40 DGEB CC(C)OC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1 4516908 ZOKFTEVSGMRDSG-UHFFFAOYSA-N 301.321 3.168 30 40 DGEB CCCSc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1 101372441 AHAPAHYEVREGHS-HNNXBMFYSA-N 316.426 3.134 30 40 DGEB Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1-c1ccccc1 2767544 DBPFOGGYGPPACF-BQYQJAHWSA-N 312.350 3.175 30 40 DGEB N#Cc1ccc(NC(=O)CNc2cccc(F)c2)cc1Cl 3399472 SMJXSDROWDZLEC-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB CCCOc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1 4978478 WFNHMQSGFWEJMW-CXUHLZMHSA-N 306.753 3.070 30 40 DGEB COc1ccc(C2=C[C@H](c3ccccc3)[C@@H](C#N)C(N)=N2)cc1 5988136 UIEZZNHJFNGUSI-IAGOWNOFSA-N 303.365 3.330 30 40 DGEB CC(C)c1ccccc1NS(=O)(=O)c1ccccc1C#N 9314665 DQOZYYAWQAROAC-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB Cc1nc2sccc2c(=O)n1/N=C/C1=Cc2ccccc2OC1 54292775 WRHHTMFROCXBEF-GIJQJNRQSA-N 323.377 3.076 30 40 DGEB Cc1ccc(OC/C(O)=N/c2nc(-c3ccncc3)n[nH]2)c(C)c1 58179935 QEFVUGIFGPDHBB-UHFFFAOYSA-N 323.356 3.151 30 40 DGEB Cc1csc([C@H](C#N)C(=O)[C@H](C)Oc2ccc(F)c(F)c2)n1 68721791 LJAYWXCFXOBHDC-GXSJLCMTSA-N 322.336 3.374 30 40 DGEB CCCNc1ccc(C#N)cc1NC(=O)Cc1ccccc1O 81731588 WUQDBHRTDJGXHL-UHFFFAOYSA-N 309.369 3.267 30 40 DGEB Cc1ccc(C(=O)c2cn(O)c3cc(C#N)c(C#N)cc23)cc1 85408891 DTKVGLVADMIKLN-UHFFFAOYSA-N 301.305 3.161 30 40 DGEB COC(=O)c1sc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)c(C#N)c1C 102126296 HIXDZMAKARZQKM-MXWKQRLJSA-N 318.398 3.090 30 40 DGEB N#Cc1ccccc1CO/N=C/c1cc2c(cc1Cl)OCO2 408597096 VSEQSPDQJQBDRH-UFWORHAWSA-N 314.728 3.491 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2cccc(OC)c2)cc1 419742 MYNJMAVTKONYQO-CQSZACIVSA-N 310.353 3.025 30 40 DGEB N#Cc1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 494278 SNLXUOKQGCLKGP-UHFFFAOYSA-N 313.364 3.281 30 40 DGEB CN1C(=O)C(C)(C)c2cc(NC(=O)c3ccc(C#N)cc3)ccc21 57280474 QBNAPWMRDDTPCB-UHFFFAOYSA-N 319.364 3.065 30 40 DGEB C[C@H](C(=O)N[C@]1(C#N)CCSC1)c1cc2ccccc2o1 79013155 PYMSBTKPWJHAML-ZBEGNZNMSA-N 300.383 3.052 30 40 DGEB COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C)COc1ccccc1 89904076 FCPWILSJSWYAHH-WMLDXEAASA-N 324.380 3.091 30 40 DGEB C=CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100583967 WOIGUDSZTXBTFT-GPMSIDNRSA-N 324.485 3.023 30 40 DGEB C#CCn1/c(=N/C(=O)CCCC)sc2cccc(OCC)c21 100910315 ZIAYHYXIZLXPTQ-ZCXUNETKSA-N 316.426 3.352 30 40 DGEB CCCCNC(=O)ONC(=O)c1cc(Cl)ccc1Cl 255189477 QBVPSYRGUHOYIQ-UHFFFAOYSA-N 305.161 3.165 30 40 DGEB C=CCN1C(=O)N/C(=C/c2cc(C(C)C)c(OC)cc2C)C1=O 409141277 JEMXPWOIZBSNER-XNTDXEJSSA-N 314.385 3.206 30 40 DGEB CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 585662139 ILYNBDDQSQEGKJ-UHFFFAOYSA-N 322.185 3.080 30 40 DGEB C=CCOc1ccccc1C(=O)/C=C1/C(=O)Nc2ccccc21 32012522 XDXURRFDCNTOAK-NTCAYCPXSA-N 305.333 3.470 30 40 DGEB N#Cc1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1 32682310 PLRAXXJWIPHKLA-UHFFFAOYSA-N 301.305 3.040 30 40 DGEB COc1cccc(NC(=O)[C@H](C#N)Cc2ccccc2OC)c1 49922140 BIFUSNJYIKKLGA-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB C[C@@H](OCc1ccccc1)/C(O)=N/c1nc(-c2ccoc2)n[nH]1 50005767 BRUTWTISDZARPD-LLVKDONJSA-N 312.329 3.258 30 40 DGEB N#C[C@@H](C(=O)CCC(=O)c1cccs1)c1ccc(F)cn1 96446487 SOWZHCQFCIMKOR-LLVKDONJSA-N 302.330 3.122 30 40 DGEB CN1C(=O)/C(=N\Nc2nc3ccccc3s2)c2ccccc21 102976996 AGAGGLWPJTWXOL-JXAWBTAJSA-N 308.366 3.089 30 40 DGEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)N[C@H](C)c2ccccc2)s1 103503728 ARRXLDKGKZIMNN-TZMCWYRMSA-N 312.394 3.256 30 40 DGEB Cc1ccc(NC(=O)[C@H](C#N)C(=O)/C=C/c2ccccc2)cc1 103503777 CPGHLBQFUHBWHX-XLNAKTSKSA-N 304.349 3.356 30 40 DGEB N#CCC(=O)c1cc(Br)ccc1Br 106679596 KOWJLIPWCHAMMF-UHFFFAOYSA-N 302.953 3.308 30 40 DGEB N#Cc1cc(N)c(Oc2ccc(F)cc2)n1C[C@@H]1CCCO1 225882828 XHTDHSKHHJGMCU-AWEZNQCLSA-N 301.321 3.052 30 40 DGEB C#CCN[C@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1 248001957 OCLVGDHKPYKYSJ-SFTDATJTSA-N 304.437 3.268 30 40 DGEB O=C1N=C(N/N=C/c2ccc(F)cc2)S[C@H]1c1ccccc1 510182 MHEGOGVBBWAKKE-XKYMITNMSA-N 313.357 3.120 30 40 DGEB Cc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)n1N 531694 PARANKOJNSZQSI-UHFFFAOYSA-N 321.409 3.131 30 40 DGEB Cc1ccc(/C=C2\Oc3cc(O[C@@H](C)C(=O)O)ccc3C2=O)o1 4085048 MNGSGYQPYLOQMO-SOOGHKCXSA-N 314.293 3.056 30 40 DGEB biogenic Cc1nc(SCC(=O)NC2CCCC2)c(C#N)c(C)c1C 5089403 KNNIEELOBPMUJX-UHFFFAOYSA-N 303.431 3.029 30 40 DGEB COc1cc(C#N)ccc1OC(=O)COc1ccc2c(c1)CCC2 7066315 MAHIIVAZJLKWKV-UHFFFAOYSA-N 323.348 3.040 30 40 DGEB Cc1ccc(S(=O)(=O)n2ccc3ccc(CC#N)cc32)cc1 34404573 GIMYZUCHVRURDH-UHFFFAOYSA-N 310.378 3.253 30 40 DGEB N#Cc1ccccc1OCCSc1nnc(-c2ccc[nH]2)o1 58160328 XMTIPODJAWDNFV-UHFFFAOYSA-N 312.354 3.107 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1cc2ccc(OC)cc2nc1C 69416979 RBMOLBMAADRUBP-GFCCVEGCSA-N 311.385 3.174 30 40 DGEB N#Cc1cc(NC[C@@H]2CC=CCC2)ccc1N1CCC(O)CC1 95434061 WDQXFWREYPXRTA-OAHLLOKOSA-N 311.429 3.288 30 40 DGEB C=CCNC(=O)c1ccccc1/N=C/c1ccc(N(C)C)cc1 101557088 IJMWUXNQUVGAEU-KGENOOAVSA-N 307.397 3.419 30 40 DGEB O=[N+]([O-])[C@H]1/C(=N/Oc2cccc(Cl)c2)Nc2ccccc21 103438914 SMTVSXGOVQJJTH-CYBMUJFWSA-N 303.705 3.476 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(C)c(F)c2)c1 103504125 LBYNAJSWJNVVAL-OAHLLOKOSA-N 310.328 3.404 30 40 DGEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1OC)O2 429847 GCXKJXNIWQZXKK-YBEGLDIGSA-N 310.305 3.098 30 40 DGEB Cc1cc(N/N=C(\Cc2cccs2)C(F)(F)F)nc(N)n1 1408030 SYKXFQOTPFCVED-DJKKODMXSA-N 315.324 3.002 30 40 DGEB COC(=O)c1sc(NC(=O)c2cccc(C)c2)c(C#N)c1C 4537754 ROCVDGFPQPFKCD-UHFFFAOYSA-N 314.366 3.276 30 40 DGEB C#CCOc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O 5826398 RNRVPCXNIBTYBH-DTQAZKPQSA-N 303.317 3.043 30 40 DGEB Cc1c(Br)c(O)n2c(nc3ccccc32)c1C#N 6469937 DLBASMWDZKZKBQ-UHFFFAOYSA-N 302.131 3.136 30 40 DGEB CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 6719508 VHNLDJYDKDBUQE-UHFFFAOYSA-N 310.401 3.066 30 40 DGEB O=C(O)CC/C(=N/Nc1ccccc1[N+](=O)[O-])c1cccs1 13143321 TZHMCCRLYFCKON-WJDWOHSUSA-N 319.342 3.337 30 40 DGEB C[C@@H](c1ccc2ccccc2c1)N(CC(=O)NCCC#N)C1CC1 58201645 DTADWQIZDNUIAI-HNNXBMFYSA-N 321.424 3.395 30 40 DGEB C[C@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 58393606 QLWNQKXBVTWZEX-RVKKMQEKSA-N 311.429 3.036 30 40 DGEB CN(C(=O)[C@H]1C[C@@H]1c1ccco1)c1cc(C#N)c2ccccc2n1 75091853 CXEAEDTYXWONCP-GJZGRUSLSA-N 317.348 3.466 30 40 DGEB NC(=O)c1ccc(NCC#Cc2ccc(C(F)(F)F)cc2)cc1 85270041 LAJLDSVASOKTOK-UHFFFAOYSA-N 318.298 3.268 30 40 DGEB COc1ccc(CN[C@H](C)c2cccc(C#N)c2)cc1NC(C)=O 97034494 CZARBLSDJLINGH-CYBMUJFWSA-N 323.396 3.376 30 40 DGEB COC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCC1 225804277 NXYDSRQKQKHMLA-UHFFFAOYSA-N 316.401 3.491 30 40 DGEB CCCO[C@](C)(C(=O)Nc1ccc(OC)cc1C#N)C1CC1 225858451 IYXZHPDCQWVDDS-KRWDZBQOSA-N 302.374 3.101 30 40 DGEB C=CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 2361697 JKSZQYKGFJMMDN-UHFFFAOYSA-N 307.444 3.403 30 40 DGEB O=[N+]([O-])c1ccccc1/C=N/Nc1nc2c(s1)CCCC2 4042457 YKHGYSLIMUMDHE-OQLLNIDSSA-N 302.359 3.376 30 40 DGEB Cc1c([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cnn1C 6275650 ISKKZCLGRIRINV-GOSISDBHSA-N 308.385 3.314 30 40 DGEB CN1C(=O)/C(=N\Nc2ncc(Cl)cc2Cl)c2ccccc21 12549330 BHYBCYHWRTTXAL-PDGQHHTCSA-N 321.167 3.181 30 40 DGEB CCCc1noc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2)n1 40714496 FZJQHPLHOJHJNE-HNNXBMFYSA-N 324.384 3.261 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc(N3CCCC3)o2)c1 59138454 ATWNXDODMSKSMJ-MHWRWJLKSA-N 301.302 3.244 30 40 DGEB Cc1cc(S(C)(=O)=O)ccc1NCc1ccc(C#N)cc1F 71907748 WAOPPFNWYXYTCD-UHFFFAOYSA-N 318.373 3.021 30 40 DGEB N#CC1(C(=O)Nc2ccc(O[C@H]3CCOC3)cc2)CCCCC1 76018787 OPRNMPQWQOBALW-INIZCTEOSA-N 314.385 3.267 30 40 DGEB CCn1cc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cn1 78949662 WHGWEWULNBMFFV-UHFFFAOYSA-N 308.263 3.046 30 40 DGEB N#Cc1cc(C(F)(F)F)ccc1N1CC[C@@H](N2CC=CC2)C1 104263581 WJYRBOMUKAWSOE-CQSZACIVSA-N 307.319 3.028 30 40 DGEB COc1ccc(OC)c([C@H]2CCCN2C[C@@H](C#N)CCC#N)c1 106745228 OQMFPLIINGQLBW-RHSMWYFYSA-N 313.401 3.284 30 40 DGEB CCOc1cccc(/C=N/Nc2nc(O)c3ccccc3n2)c1 408729771 CSPKGKCLRVXZAM-WOJGMQOQSA-N 308.341 3.180 30 40 DGEB O=C(CCc1ccco1)NCC#Cc1cccc(C(F)(F)F)c1 24508091 PIIWYHYMYCYKGX-UHFFFAOYSA-N 321.298 3.399 30 40 DGEB CCOc1ccc(C#N)cc1NC(=O)N[C@@H](C)c1cccnc1 56560849 CGPVLFQVOYQCMZ-LBPRGKRZSA-N 310.357 3.235 30 40 DGEB Cc1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)c(C)s1 29972293 IYPVRBNCDALFTF-UHFFFAOYSA-N 306.412 3.232 30 40 DGEB CCNc1ccccc(C(=O)/C=C/c2ccc(OC)cc2)c1=O 4667372 BUHZMAFXKQVBDF-JLHYYAGUSA-N 309.365 3.383 30 40 DGEB CC(/C=N/n1c(-c2cc(C)[nH]n2)n[nH]c1=S)=C\c1ccco1 5625903 OLWVXNRQNKWEPT-IZMJIURFSA-N 314.374 3.170 30 40 DGEB C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc(C)c(F)c1 7634156 JZWBELHURHHRNC-LLVKDONJSA-N 320.393 3.031 30 40 DGEB C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 71795760 IFZPFFNIEIXNFA-MLGOLLRUSA-N 319.364 3.405 30 40 DGEB Cc1nnc(N[C@H](C)c2ccc3c(c2)OCCCO3)c(C#N)c1C 71824627 YQKBPXQOPCNTIU-CYBMUJFWSA-N 324.384 3.300 30 40 DGEB CCC(=O)N1CCC[C@H]1[C@H]1CCCN1c1cccc(F)c1C#N 69621412 WXFKXAVFDNPSSV-SJORKVTESA-N 315.392 3.067 30 40 DGEB CCCN(CCC)S(=O)(=O)Cc1ccc(Cl)cc1C#N 95993331 KDLDORQHIPXGCZ-UHFFFAOYSA-N 314.838 3.163 30 40 DGEB CC[C@@](C)(C#CCN1CCCC[C@@H]1c1cccnc1)OC(C)=O 55243827 ZENQODAVRHWOBM-MOPGFXCFSA-N 314.429 3.344 30 40 DGEB CCc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218563696 GKKDPBNEYMGFPU-KSZLIROESA-N 311.406 3.328 30 40 DGEB C(=N\Nc1ncnn1CCCc1ccccc1)\c1ccccc1 227149948 NMCQGLCDBRKWLG-ZHZULCJRSA-N 305.385 3.357 30 40 DGEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)C(C)C 222833414 PNEBSNCKZCMNEW-CYBMUJFWSA-N 322.836 3.015 30 40 DGEB C[C@H]1CCC[C@H](C)N1C(=O)c1ccn(-c2cccc(C#N)c2)n1 330683856 PJDXLOGRVYXMNM-KBPBESRZSA-N 308.385 3.147 30 40 DGEB CCC(=O)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 5950743 LZMPZCBKSDUUJS-LICLKQGHSA-N 313.313 3.400 30 40 DGEB CC(=O)/C(=C/NCc1ccccc1)C(=O)Nc1ccccc1C 20347227 JETSNPWZJRNAEV-LGMDPLHJSA-N 308.381 3.196 30 40 DGEB CC1(C)Cc2c(c(-c3ccc(Cl)cc3)[nH]c(=O)c2C#N)CO1 341109 SSJSXGNMJAIVRP-UHFFFAOYSA-N 314.772 3.418 30 40 DGEB N#Cc1ccc(NCC(=O)N2CCSc3ccccc32)cc1 9112279 SAGLVLNMSYVKKY-UHFFFAOYSA-N 309.394 3.109 30 40 DGEB C[C@H](SCC(=O)N(CCC#N)CCC#N)c1ccccc1F 58264296 HMXRYLHHWRKGLE-ZDUSSCGKSA-N 319.405 3.276 30 40 DGEB COc1cc(/C=C/C(=O)c2cccc(C#N)c2)cc(OC)c1O 59270227 FRRASZBFDRGEBM-VOTSOKGWSA-N 309.321 3.177 30 40 DGEB CCN(Cc1cc(=O)oc2cc3c(cc12)CCC3)C[C@H](C)C#N 64248849 HKAVBZDHWMVNER-CYBMUJFWSA-N 310.397 3.263 30 40 DGEB COC(=O)c1ccc(C(=O)N(CCC#N)c2ccccc2)cc1 78999894 GMGXPZIMJLAHDV-UHFFFAOYSA-N 308.337 3.034 30 40 DGEB C#CCOC1CCN(C(=O)[C@@H](Cc2ccccc2)C(C)C)CC1 96416465 AXMAKKFTWSARMW-IBGZPJMESA-N 313.441 3.142 30 40 DGEB Cc1[nH]c2ccccc2c1CCNC=C1C(=O)CC(C)(C)CC1=O 100130323 IAPBEOSBIUBSNM-UHFFFAOYSA-N 324.424 3.451 30 40 DGEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](C#N)[C@@H]2c2ccc(F)cc2)cc1 218598216 ZMOBMVJBZCQETI-IKGGRYGDSA-N 315.369 3.214 30 40 DGEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCC)c(C#N)c1 225839119 VDUOWWJJFFLLHA-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB CC(C)c1cc(N2CCC[C@](C#N)(c3ccccn3)C2)ncn1 585098874 MDLGTIUTSTVGHV-GOSISDBHSA-N 307.401 3.057 30 40 DGEB Cc1ccc(NC(=O)C(=O)[C@@H](C#N)c2ccccc2C)cc1C 1624656 GVZGQQVHTBXQPU-KRWDZBQOSA-N 306.365 3.427 30 40 DGEB O=C(O)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1 3084545 GQRVMVOAIWGGPA-FRKPEAEDSA-N 320.688 3.403 30 40 DGEB COc1cccc([C@@H](C#N)N2CCC(c3ccccc3)=N2)c1O 4599334 LGPFCFVZGUUHBL-MRXNPFEDSA-N 307.353 3.075 30 40 DGEB Cc1cc(C(=O)OCc2ccc(C#N)cc2F)ccc1[N+](=O)[O-] 11151679 QNMHLCSKMQQTHW-UHFFFAOYSA-N 314.272 3.271 30 40 DGEB N#Cc1ccc(COC(=O)c2cc(Br)c[nH]2)cc1 14199316 UIPXCTHWPPGBFZ-UHFFFAOYSA-N 305.131 3.006 30 40 DGEB CO/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 18066477 CDQBGOVGCXIUKQ-JQIJEIRASA-N 309.774 3.122 30 40 DGEB Fc1ccc(C/N=C2\Nc3ccccc3NC23CCNCC3)cc1 32918745 RWFIDHLHJQGQAC-UHFFFAOYSA-N 324.403 3.384 30 40 DGEB CCCC[C@H](CC)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496868 OCTXPMZLCONSGK-ZDUSSCGKSA-N 308.403 3.420 30 40 DGEB N#Cc1cccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)c1 55324520 LBIMZRLFVLCKOJ-UHFFFAOYSA-N 307.353 3.460 30 40 DGEB COc1ccccc1C1(CNc2ccc(C#N)cn2)CCOCC1 57150133 JVIOGRDHGGAYHW-UHFFFAOYSA-N 323.396 3.122 30 40 DGEB COc1ccc(CC[C@H](C)NC(=O)C2(C#N)CCCC2)cc1 58344771 LPMCUKYCQOSUAF-AWEZNQCLSA-N 300.402 3.216 30 40 DGEB Cc1ccc(CC(=O)Nc2ncccc2OCCCC#N)cc1 69486023 PUXCWLODRNJQOB-UHFFFAOYSA-N 309.369 3.254 30 40 DGEB CC(C)c1ocnc1C(=O)O[C@@H](C)COc1cccc(C#N)c1 72283432 MTGZISXITBVYAP-LBPRGKRZSA-N 314.341 3.294 30 40 DGEB CC(C)(C)n1cc(C#N)c(NC(=O)C2CCC(F)(F)CC2)n1 89998897 QJGBFWLAJRZELC-UHFFFAOYSA-N 310.348 3.274 30 40 DGEB CC(=O)Nc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cc1 195565336 PKPIPFKMWLGKFO-UHFFFAOYSA-N 310.313 3.037 30 40 DGEB C=C(Cl)CN1C(=O)CCc2cc(SCCCN)ccc21 218804905 PKYMSPWLWYBSRA-UHFFFAOYSA-N 310.850 3.159 30 40 DGEB C=CCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1 224663957 FLLWOGLGWVGRMC-UHFFFAOYSA-N 317.410 3.467 30 40 DGEB COc1cc(/C=N/c2oc(C)c(C)c2C#N)c(O)c([N+](=O)[O-])c1 408952402 KFXXDOLLEARANV-REZTVBANSA-N 315.285 3.141 30 40 DGEB FC(F)(F)c1ccccc1-c1ccc(/C=N\n2cnnc2)o1 409201702 NPKXISUCKXDLKM-SCDVKCJHSA-N 306.247 3.439 30 40 DGEB Cc1cc2ncnc(N3CCC(C#N)(c4ccccc4)CC3)c2[nH]1 1888930321 PAYYKHBAAWECAS-UHFFFAOYSA-N 317.396 3.328 30 40 DGEB Cc1cc(C)c(C#N)c(N2CCC(N(C)c3ccccn3)CC2)n1 1889108948 OLGNVRCFJMSLMO-UHFFFAOYSA-N 321.428 3.070 30 40 DGEB N#Cc1ccc(Cc2cnc(NC(=O)c3cccnc3)s2)cc1 24924560 DHLVBSGKWBYEHK-UHFFFAOYSA-N 320.377 3.253 30 40 DGEB Cc1ccc(O[C@H](C)/C(O)=N/c2nc(-c3ccco3)n[nH]2)cc1 12935478 LMCZUAPFTBXLOQ-LLVKDONJSA-N 312.329 3.429 30 40 DGEB Cc1cccc([C@@H]2C[C@@H]2C(=O)Nc2ccn(CCCC#N)n2)c1 72287825 KJZHZTLWWMNGAB-HOTGVXAUSA-N 308.385 3.238 30 40 DGEB CC(C)(CNCc1cc(C#N)cs1)NC(=O)OC(C)(C)C 83475293 AZCNZMWDGWLOIO-UHFFFAOYSA-N 309.435 3.013 30 40 DGEB COc1ccc2cccc(NC(=O)c3cccc(C#N)c3)c2n1 49027964 COEJVEASGJFFQN-UHFFFAOYSA-N 303.321 3.367 30 40 DGEB CC(C)c1nc(SCc2cccc(F)c2)nc(N)c1C#N 225892437 LHPIQKZOJIYMRY-UHFFFAOYSA-N 302.378 3.485 30 40 DGEB CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C=C2B1OC(C)(C)C(C)(C)O1 606303076 CBKJCKMFVWIEGK-NEPJUHHUSA-N 321.226 3.183 30 40 DGEB CCOc1c(Cl)cc(F)cc1B1OC(C)(C)C(C)(C)O1 675081954 PCUPVYHNQKXBJC-UHFFFAOYSA-N 300.566 3.177 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCC[C@@H]2c2ccccc2)cc1 9895296 BCCGPCBVWQKWHQ-GOSISDBHSA-N 306.365 3.301 30 40 DGEB CCOc1ccccc1NC(=O)CS/C(C(C)=O)=C(\C)O 101159658 IVZPDKGJNWAUOL-XNTDXEJSSA-N 309.387 3.136 30 40 DGEB C#CCN1C(=O)/C(=N/Nc2ccc(Cl)cc2)c2ccccc21 100322575 MOLWKTSFCXTVSA-CAPFRKAQSA-N 309.756 3.136 30 40 DGEB COc1cc(/C=N/c2ccccc2C#N)c([N+](=O)[O-])cc1OC 271304 IBCGABKCUHJMRJ-VCHYOVAHSA-N 311.297 3.234 30 40 DGEB CCN(CC)C(=O)CSc1nc2ccc(C)cc2cc1C#N 422238 YJOXKPMDECWXGI-UHFFFAOYSA-N 313.426 3.375 30 40 DGEB N#Cc1c(NC(=O)c2noc3c2CCCC3)sc2c1CCC2 426535 GQOOVLDOQVJXGH-UHFFFAOYSA-N 313.382 3.228 30 40 DGEB CC(C)(C)NC(=O)CON=C1c2ccccc2-c2ccccc21 6022822 QKJXAXKNUJCLHK-UHFFFAOYSA-N 308.381 3.351 30 40 DGEB COc1ccccc1NC(=O)O/N=C/c1ccc(N(C)C)cc1 6585827 LQHWHORRGNIKNH-LDADJPATSA-N 313.357 3.344 30 40 DGEB C[C@H](C#N)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12 8754661 BNXYHQGQUXSCRR-RXMQYKEDSA-N 306.700 3.406 30 40 DGEB Cc1nc(NCCc2ccccc2F)c(C#N)c(C)c1[N+](=O)[O-] 19315318 KKHUOFVHGUYCDB-UHFFFAOYSA-N 314.320 3.272 30 40 DGEB CC/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1 19850214 NPBAAEHDGBGKAA-MRCUWXFGSA-N 323.440 3.324 30 40 DGEB C[C@@H](OCC#CCN1CCOCC1)n1cccc1-c1ccccc1 20477472 GDLQSXUQBJDQFJ-GOSISDBHSA-N 324.424 3.026 30 40 DGEB N#CC1(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CCCCC1 57431247 AQQFOMQXRUOLKY-MRXNPFEDSA-N 316.376 3.200 30 40 DGEB N#C[C@@H](C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2[nH]1 65518730 MZQGPEWZJPSZEJ-AWEZNQCLSA-N 315.332 3.215 30 40 DGEB CC(C)C[C@H](C#N)NC(=O)c1cccc(OCc2cccnc2)c1 69563487 PUSOIVNNEZXJRJ-QGZVFWFLSA-N 323.396 3.329 30 40 DGEB CCC(CC)CC(=O)NC1CCN(c2ccc(C#N)cc2)CC1 89943139 JBCZUAQCDOMGES-UHFFFAOYSA-N 313.445 3.470 30 40 DGEB Cc1cc(C)c(C#N)c(NC[C@@H](C)N2CCc3ccccc3C2)n1 97205240 VTLYMFGPXVBYFK-MRXNPFEDSA-N 320.440 3.429 30 40 DGEB CCCSc1nc(N)c(C#N)c(COc2cccc(C)c2)n1 223684361 YQBBIDFOWVEPSA-UHFFFAOYSA-N 314.414 3.320 30 40 DGEB COc1cc2c(cc1OC)[C@H](C#N)N(C(=O)c1ccccc1)C=C2 44621 XKGZIADZUWYMKL-INIZCTEOSA-N 320.348 3.395 30 40 DGEB Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CCC3)cc1 333351 PGGYLKWKAYZWEL-UHFFFAOYSA-N 323.421 3.481 30 40 DGEB Clc1nc(Nc2ccccc2)sc1/C=N/N1CCOCC1 3251363 PAPIQGMPCFCSHA-MHWRWJLKSA-N 322.821 3.206 30 40 DGEB N#Cc1ccccc1COC(=O)c1cncc(Br)c1 3529665 FYEWFJCYYZHMET-UHFFFAOYSA-N 317.142 3.073 30 40 DGEB CSc1nc(SC)n(-c2ccc(Cl)cc2)c(=N)c1C#N 5611931 GDJNEGVPIKNZKL-UHFFFAOYSA-N 322.846 3.321 30 40 DGEB C=CCOc1ccccc1/C=C1\SC(N2CCCC2)=NC1=O 13768514 PYWJZKCKBZVXTD-QINSGFPZSA-N 314.410 3.318 30 40 DGEB CCOC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 22028723 TXQVMCRNOFZAQT-UHFFFAOYSA-N 311.337 3.193 30 40 DGEB N#Cc1cccnc1NCCNc1ccc([N+](=O)[O-])cc1Cl 47272478 XPRJVRCSZDMHBF-UHFFFAOYSA-N 317.736 3.039 30 40 DGEB C=CCNC(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1 57440789 ZVCLQKVZUGSQBA-AWEZNQCLSA-N 311.385 3.207 30 40 DGEB Cc1ccc(-c2nc(C)c(C(=O)N(CC#N)CC#N)s2)c(C)c1 60336155 IHEPIGHUZIOAGT-UHFFFAOYSA-N 324.409 3.225 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)[C@H](C)Oc2ccc(F)c(F)c2)n1 68721787 LJAYWXCFXOBHDC-ONGXEEELSA-N 322.336 3.374 30 40 DGEB COc1ccc(C#N)cc1COc1nnc(-c2ccccc2)o1 89457444 KOWZPJAQIMOKGK-UHFFFAOYSA-N 307.309 3.196 30 40 DGEB N#Cc1nccnc1NCc1cc(Oc2ccc(F)cc2)ccn1 95394176 UMXFYRPMVAUCDS-UHFFFAOYSA-N 321.315 3.287 30 40 DGEB N#C[C@@H](C(=O)NC1CC1)C(=O)c1cc2c(s1)CCCCCC2 102389329 AOGOKSRSVQDROP-CYBMUJFWSA-N 316.426 3.008 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)CCc2ccsc2)c1 103504108 YTUZOOFLXAWBFD-OAHLLOKOSA-N 312.394 3.337 30 40 DGEB COc1cc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)ccc1C 103504128 LJJOMDMMWUGYGK-INIZCTEOSA-N 322.364 3.273 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccc(C#N)s2)C1 154903087 YFVGZKRFYPAFRN-GFCCVEGCSA-N 321.446 3.109 30 40 DGEB COc1ccc(NC(=O)[C@](C)(C#N)c2ccc(Cl)cc2)cn1 225961247 ZZDMSHVVZDPQES-MRXNPFEDSA-N 315.760 3.164 30 40 DGEB CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1ccccc1Cl 4745808 OAVQYTZJLFPLFA-CQSZACIVSA-N 304.777 3.337 30 40 DGEB N#Cc1ccccc1COC(=O)COc1ccc2c(c1)CCC2 5227911 WGBSYJAIYZGAGV-UHFFFAOYSA-N 307.349 3.169 30 40 DGEB O=C1/C(=C\c2cccc(S(=O)(=O)O)c2)Sc2ccccc21 8306936 LVCWDHFQFVOEPW-NTEUORMPSA-N 318.375 3.263 30 40 DGEB COC(=O)c1sc(N/N=C/c2cccc(Cl)c2)nc1C 12127359 VKDGIKWOMUUIFS-VIZOYTHASA-N 309.778 3.338 30 40 DGEB C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(Cl)c1 14607495 ISGUIRKKSYLEQH-BJOHPYRUSA-N 314.776 3.200 30 40 DGEB Cl/C(=N\c1ccc(Br)cc1)N1CCOCC1 19958547 PSGVXWLLUCYCLV-SDNWHVSQSA-N 303.587 3.008 30 40 DGEB N#Cc1cccc(COC(=O)c2cc(Cl)c3c(c2)OCO3)c1 21461501 GRIKKLAOTKUNAN-UHFFFAOYSA-N 315.712 3.297 30 40 DGEB CCOc1cc(C#N)ccc1OC(=O)[C@]1(C)CC1(Cl)Cl 22191238 ZUCYQQLXZKPTDT-ZDUSSCGKSA-N 314.168 3.446 30 40 DGEB COc1ccc([C@@H]2CCCN2C[C@H](C#N)CCC#N)c(OC)c1 25301335 SGPLYMROVHBXTR-YOEHRIQHSA-N 313.401 3.284 30 40 DGEB Cc1nc(C#N)c(NC[C@H](c2ccccc2Cl)N(C)C)o1 27990692 UMZIXNSNHUPTEG-CQSZACIVSA-N 304.781 3.223 30 40 DGEB CN(Cc1cccs1)C(=O)COc1ccc(C#N)cc1Cl 44870473 VMSMIWJHTSLAOR-UHFFFAOYSA-N 320.801 3.311 30 40 DGEB Cc1ccc(NC(=S)NN=C2CCN(C(C)C)CC2)cc1 55095197 QQAQSIZEKNCNQE-UHFFFAOYSA-N 304.463 3.142 30 40 DGEB C[C@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccccn1 57991627 WRRPVCZENVMRAG-JTQLQIEISA-N 300.749 3.489 30 40 DGEB CCn1cc(C(=O)/C=C/c2cnc(-c3ccccc3)nc2)cn1 58244637 CGWKVIDPGLDDMT-CMDGGOBGSA-N 304.353 3.256 30 40 DGEB N#Cc1cccc(CNC(=O)N2CC[C@@H](c3ccccc3)C2)c1 58268236 QNWKRBFNWUVEMR-GOSISDBHSA-N 305.381 3.257 30 40 DGEB C[C@@H](NC(=O)N1CCC(C#N)CC1)c1ccc(OC(F)F)cc1 60977780 DHBDRWBFRZWHGW-LLVKDONJSA-N 323.343 3.294 30 40 DGEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1scnc1C 63914017 GIMWTIFKINPUDQ-AATRIKPKSA-N 319.382 3.373 30 40 DGEB N#Cc1cccc(NC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)c1 83063142 OIAKKXJJXOAOJU-DLBZAZTESA-N 307.353 3.210 30 40 DGEB CC(C)[C@@H](CCO)NC(=O)Nc1ccc(C(C)(C)C#N)cc1 96433989 APLGDRHCCDGRHK-OAHLLOKOSA-N 303.406 3.016 30 40 DGEB CO[C@](C)(C(=O)Nc1ccc(OC(C)C)c(C#N)c1)C1CC1 225812610 LBZBRVPJVRLQCY-KRWDZBQOSA-N 302.374 3.099 30 40 DGEB C=CCSc1nnc(NC(=O)COc2cccc(C)c2)s1 7594539 DAYWMOVQCXCIEF-UHFFFAOYSA-N 321.427 3.142 30 40 DGEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccc(C)o1)C2 107751852 XLTSYOUXUSIDMS-ROUUACIJSA-N 305.418 3.162 30 40 DGEB CCOc1c(Cl)cccc1NCC(=O)NC1(C#N)CCCC1 58201078 KRODZNXNBVCHEE-UHFFFAOYSA-N 321.808 3.103 30 40 DGEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C\c1cccc(F)c1 13757810 ZNRCKCGPSSGTKJ-ZROIWOOFSA-N 314.341 3.423 30 40 DGEB C(=N/Nc1cc(-c2ccccc2)nc2ncnn12)\c1ccccc1 5870540 SCFXCILMJDYCII-UDWIEESQSA-N 314.352 3.237 30 40 DGEB C=CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O 409135646 QAANIOUZIBXDOW-ATVHPVEESA-N 321.380 3.173 30 40 DGEB CC(C)c1nn(-c2ccccc2)cc1CNc1nccnc1C#N 96469444 YPSDZSFYCVXSIT-UHFFFAOYSA-N 318.384 3.269 30 40 DGEB Cc1ccc(CSc2nncn2/N=C/c2ccccc2O)cc1 147667 WEVGAEZVXBXVJE-VXLYETTFSA-N 324.409 3.467 30 40 DGEB Cc1cccc2cc(C#N)c(SCC(=O)NC(C)(C)C)nc12 410779 YLUIMJAHBWYODW-UHFFFAOYSA-N 313.426 3.422 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@]1(C)CC2=O 519113 KKOOAOKFFRJNEJ-HXUWFJFHSA-N 309.409 3.376 30 40 DGEB biogenic COc1ccc(-c2cc(C(F)F)n3ncc(C#N)c3n2)cc1 2766744 SGXYDNKTPZITOU-UHFFFAOYSA-N 300.268 3.214 30 40 DGEB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C#N)c1 3438586 QYBCAZAAHLKVJV-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB C[C@H]1CN(c2oc(/C=C/c3ccccc3)nc2C#N)C[C@H](C)O1 5179971 SEJIFITXMCGZKH-CFYKVZDHSA-N 309.369 3.330 30 40 DGEB C=CCn1nnnc1NCc1ccc(-c2ccc(Cl)cc2)o1 6856442 RLAKZQCMMQHEAD-UHFFFAOYSA-N 315.764 3.385 30 40 DGEB C#CCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1OC 15011363 RLMQHVJPVHIUIK-RVDMUPIBSA-N 305.333 3.200 30 40 DGEB CC1=C/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)C(C)=CC1=O 16719278 UBIDTHVOXVZXTG-CAPFRKAQSA-N 321.380 3.032 30 40 DGEB CC(C)c1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cc1 17031396 RZWNLZQSOUPGKL-QMFPKIHNSA-N 306.431 3.264 30 40 DGEB CC(C)(/C(O)=N/c1ncn[nH]1)c1ccc(Br)cc1 27578765 RDSOKTOBNXWBDB-UHFFFAOYSA-N 309.167 3.133 30 40 DGEB CN1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 28495388 LSYATWGDXKUPOE-VAQFQWRASA-N 321.376 3.079 30 40 DGEB CCc1nnc(/N=C(\O)C(=O)c2c(C)[nH]c3ccccc23)s1 31835365 PRMILXFMSJRIRT-UHFFFAOYSA-N 314.370 3.361 30 40 DGEB COc1ccc(CCNc2cccc(F)c2C#N)cc1OC 39978731 YRTWGMJLTMRMBB-UHFFFAOYSA-N 300.333 3.369 30 40 DGEB COc1ccc(C#N)cc1Cn1c([C@H](C)O)nc2ccccc21 97082424 KOZUDURJUGFDOP-LBPRGKRZSA-N 307.353 3.018 30 40 DGEB C[C@H](NC(=O)N1CCCC[C@@H]1c1cn[nH]c1)c1ccc(C#N)cc1 104378132 GQFVIJFREMZJJJ-SUMWQHHRSA-N 323.400 3.279 30 40 DGEB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OC)cc1C#N 225825480 HWWPKBVNVHHBAD-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB CCCCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N 225836431 SVLRAELNOZSZMO-UHFFFAOYSA-N 302.353 3.245 30 40 DGEB CSc1nc2n(n1)[C@H](c1ccccc1)C1=C(CCCC1=O)N2 4436040 FGWNSAWYOJQWAA-CQSZACIVSA-N 312.398 3.022 30 40 DGEB C/C(CCc1ccc2c(c1)OCO2)=N\Nc1nc(C)cc(C)n1 4918069 MWJDQSXUOLBPGV-RGVLZGJSSA-N 312.373 3.243 30 40 DGEB CCN(CC)Cc1ccccc1CNC(=O)c1cccc(C#N)c1 7946090 SIVLHGJTXJHBNL-UHFFFAOYSA-N 321.424 3.330 30 40 DGEB COc1ccc(OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 9142103 HQKZHMRTJLEYLX-UHFFFAOYSA-N 316.382 3.263 30 40 DGEB Cc1cccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)c1 10339521 NUQNVDVZLBSIHL-DIFFPNOSSA-N 308.385 3.163 30 40 DGEB C#CCN[C@@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1 12113176 OCLVGDHKPYKYSJ-NHCUHLMSSA-N 304.437 3.268 30 40 DGEB Cc1cccc2c1/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 13407761 CLPLTEGHNLFZRB-LGMDPLHJSA-N 312.285 3.184 30 40 DGEB CC(C)n1cc(C(=O)/C=C/c2cn(C)nc2-c2cccnc2)cn1 58465174 FOEPTDYVUQBUKK-VOTSOKGWSA-N 321.384 3.156 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cccn1C 72314796 VWNCFFXVDOVAPS-KSSFIOAISA-N 323.396 3.028 30 40 DGEB C=CCNc1ncc(C(=O)N(C)Cc2sccc2C)s1 95416183 HMNFKXSRDMFXJD-UHFFFAOYSA-N 307.444 3.383 30 40 DGEB COC1(CNc2cc(C#N)ccc2C(F)(F)F)CCOCC1 97163631 MTOOGSZGNVRDAH-UHFFFAOYSA-N 314.307 3.185 30 40 DGEB CCCCCCCCCCC[C@@H]1NC(=S)NC(=O)[C@@H]1C#N 104212286 BRBYBXAEVFZZFR-KGLIPLIRSA-N 309.479 3.420 30 40 DGEB N#Cc1ccc(Br)c(CSc2nncs2)c1 191621727 BFEHVBNIJDRFJQ-UHFFFAOYSA-N 312.217 3.465 30 40 DGEB O=Cc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1 408718898 UVQUJWCCWZKTBT-XNTDXEJSSA-N 308.362 3.391 30 40 DGEB Cc1c(/C=N\N2C(=O)c3ccccc3C2=O)c2ccccc2n1C 408845379 GLSGTKWXQVTDTP-JAIQZWGSSA-N 317.348 3.117 30 40 DGEB N#Cc1cccc(N2CCC(O)(c3ccc(Cl)cc3)CC2)n1 2086928191 CEGFZSMLDIOBDC-UHFFFAOYSA-N 313.788 3.095 30 40 DGEB N#Cc1cc(NC2CCN(CC(F)F)CC2)nc2ccccc12 78823886 LNPMPDAPVLRGFN-UHFFFAOYSA-N 316.355 3.248 30 40 DGEB CC(=O)c1c(C)[nH]c(C(=O)CNc2ccc(F)c(C#N)c2)c1C 79062179 ZQFJUEQXKUJBNV-UHFFFAOYSA-N 313.332 3.140 30 40 DGEB COc1cccc([C@H](C#N)N2CCC(c3ccccc3)=N2)c1O 4599335 LGPFCFVZGUUHBL-INIZCTEOSA-N 307.353 3.075 30 40 DGEB C=CCOc1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1 113955302 VPHJOULJVGRDIW-UHFFFAOYSA-N 311.337 3.290 30 40 DGEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(-c3ccccc3)cc2)n1 17719734 COWONIZWPLUPJK-XDHOZWIPSA-N 304.353 3.191 30 40 DGEB CCN(Cc1cccc(C#N)c1)C[C@@H]1COc2ccccc2O1 96403140 FYCWFFKJLDSNJQ-QGZVFWFLSA-N 308.381 3.220 30 40 DGEB CC(C)N1CC[C@@H](NC(=O)CC#N)[C@@H]1c1ccc(Cl)c(F)c1 97097494 XPFKBFBADCNOAA-ZBFHGGJFSA-N 323.799 3.033 30 40 DGEB C=CCNC(=O)NC(=O)CSc1c(Cl)cccc1Cl 10238785 UCGPHANVVDRKTG-UHFFFAOYSA-N 319.213 3.097 30 40 DGEB COc1cc(OC)c(OC)cc1/C=N\c1ccccc1C(=O)O 101208639 HAMVZDOFIVRQEQ-ZDLGFXPLSA-N 315.325 3.161 30 40 DGEB N#Cc1cc2ccccc2nc1N1CC(COc2cccnc2)C1 2298223830 FPFJUUUZSFELNE-UHFFFAOYSA-N 316.364 3.017 30 40 DGEB CO/N=C(/C[S@@](=O)c1ccc(C)cc1)c1ccc(OC)cc1 8781710 RRUOPQJJKBKNRM-ZDZITJCTSA-N 317.410 3.162 30 40 DGEB Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3ccco3)c12 9234984 ROOXPJNNEZPEEY-UHFFFAOYSA-N 316.320 3.154 30 40 DGEB Cc1ccc(OCC(=O)[C@H](C#N)c2nc3ccccc3n2C)cc1 12575617 GXILBFNDECHAGA-HNNXBMFYSA-N 319.364 3.137 30 40 DGEB CN1N=C(c2ccccc2)/C(=N\Nc2ccccc2Cl)C1=N 16949250 MOKGUAGRWNWJTO-ALKJHRAUSA-N 311.776 3.435 30 40 DGEB Cc1nc2n(n1)[C@@H](c1ccccc1C)C1=C(C[C@@H](C)CC1=O)N2 22608235 KRJDRJORGHUGGW-QGHHPUGFSA-N 308.385 3.163 30 40 DGEB C/N=C(\c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 25571436 SUZRQNSFZVNBOF-LYZPMASCSA-N 319.452 3.394 30 40 DGEB Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 31649343 KOMHUUXZDFABJZ-DHDCSXOGSA-N 300.274 3.257 30 40 DGEB Cc1ccccc1OCCN(C)C(=O)NCC#Cc1ccccc1 32802863 VFDYCJOEUHWMMY-UHFFFAOYSA-N 322.408 3.067 30 40 DGEB C=CCN1[C@H]2CCC[C@@H]1CC(NC(=O)NC1CCCCC1)C2 35289798 YQDIISZSEKGREV-ALOPSCKCSA-N 305.466 3.190 30 40 DGEB N#Cc1cccc(CNC[C@@H](c2ccccc2)N2CCCC2)c1 48333691 NLAWAGAXNATGME-FQEVSTJZSA-N 305.425 3.485 30 40 DGEB CCOc1ccc(NC(=O)[C@H](C#N)Cc2ccccc2OC)cc1 57524996 WLJUCPSTLVOEGJ-HNNXBMFYSA-N 324.380 3.415 30 40 DGEB COc1cc(/C=N/Nc2ccccc2)c([N+](=O)[O-])cc1OC 58625241 OQWZMSCPGTVBSS-MHWRWJLKSA-N 301.302 3.058 30 40 DGEB C#CCN(Cc1ccco1)C(=O)[C@H](C)Oc1cccc(Cl)c1 60183020 OBHSUPHLPQWIJY-ZDUSSCGKSA-N 317.772 3.362 30 40 DGEB N#CCCn1ncc2c(N[C@H]3CCCc4ccccc43)ncnc21 65542876 PVNFFUORYBBPFO-INIZCTEOSA-N 318.384 3.229 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)CCc1cc(F)ccc1F 69490604 JDHOURXPMRAGHZ-UHFFFAOYSA-N 318.323 3.433 30 40 DGEB Cc1nc(C2CCCC2)sc1C(=O)N[C@]1(C#N)CCSC1 79860937 KNKJNAUCWGGTCR-HNNXBMFYSA-N 321.471 3.238 30 40 DGEB CCOC(=O)c1sc(N(C)Cc2cccc(C#N)c2)nc1C 95430932 SHIHPQKXNYKNMK-UHFFFAOYSA-N 315.398 3.136 30 40 DGEB CC/N=C1\S/C(=C/c2ccc(OC)cc2OC)C(=O)N1CC 103039420 DCCYERGKGMXTKF-ZFCMMHTMSA-N 320.414 3.016 30 40 DGEB C=C(C)C[C@H](C)C(=O)N(CC)c1ccc(N2CCOCC2)cc1 585140732 KDFJWFJGZGTZHO-INIZCTEOSA-N 316.445 3.478 30 40 DGEB COc1ccc(CC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1F 47359240 BNIRONJKDUWMIS-GFCCVEGCSA-N 323.327 3.130 30 40 DGEB O=[N+]([O-])c1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@H]3C4)nc2c1 100965104 RSFUIKZZNBHTHD-NVQSJSBRSA-N 318.358 3.192 30 40 DGEB CCCOc1ccccc1NS(=O)(=O)c1cccc(C#N)c1 3398216 RQNBJHHCTQKTRG-UHFFFAOYSA-N 316.382 3.148 30 40 DGEB CCCCn1c(SCC#N)nc2sc(C)c(C)c2c1=O 4523999 KVRQIPKRJCYQTN-UHFFFAOYSA-N 307.444 3.491 30 40 DGEB C[C@H](NC(=O)C1(C#N)CCCC1)c1cccc(-n2cccn2)c1 73206295 ARRIRNSRDNOFNF-AWEZNQCLSA-N 308.385 3.133 30 40 DGEB CCOc1ccccc1NC(=O)[C@H](C#N)Cc1ccc(OC)cc1 5673841 OWTXSLQXOFOTBT-HNNXBMFYSA-N 324.380 3.415 30 40 DGEB Cn1c(SC[C@H](C#N)CCC#N)nnc1-c1ccccc1F 7200612 CJXYFOYDGMZVOU-NSHDSACASA-N 315.377 3.157 30 40 DGEB C=CCOc1ccc(C(=O)NCCc2cccs2)cc1OC 17909873 MXTVAMKFVWNYPL-UHFFFAOYSA-N 317.410 3.294 30 40 DGEB Cc1ncsc1C(=O)OC[C@@H](C#N)Cc1ccc(F)cc1 71913758 KPZQEWSEJHMXAB-GFCCVEGCSA-N 304.346 3.130 30 40 DGEB N#Cc1c(Cl)nsc1NCCCCNc1ccccn1 84613271 YYVNSAPJOREDNK-UHFFFAOYSA-N 307.810 3.367 30 40 DGEB O=[N+]([O-])c1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 408931851 RACOGWFVWGHKCJ-QGOAFFKASA-N 311.341 3.182 30 40 DGEB CSc1ccsc1C(=O)N(CCC#N)Cc1cccnc1 96425230 MMSSUVHHNHXTSM-UHFFFAOYSA-N 317.439 3.421 30 40 DGEB COc1cc2nc(C)sc2cc1NC(O)=Nc1cnn(C)c1 330031842 DWYRNQQPAHFXJR-UHFFFAOYSA-N 317.374 3.004 30 40 DGEB Cc1ccc(CN(C/C(O)=N/c2nncs2)C(C)C)s1 49001678 CWKFDEDUFAZSKC-UHFFFAOYSA-N 310.448 3.407 30 40 DGEB N#Cc1nc(COc2ccccc2)oc1NCc1cccnc1 200290 AFVAAXJKUMQRQI-UHFFFAOYSA-N 306.325 3.132 30 40 DGEB COc1ccc2c(c1)[C@]1(C)CCC[C@@](C)(C(=O)O)C1=CC2=O 1609708 YOSXOPHJNATZRK-ZWKOTPCHSA-N 300.354 3.350 30 40 DGEB CCCCCCCCNC(=O)C(=O)N[C@@H](C)c1ccccc1 105660249 UXBPLFXMKVYEBA-HNNXBMFYSA-N 304.434 3.341 30 40 DGEB COC(=O)c1cccc(C(=O)N(CCC#N)c2cccc(C)c2)c1 58166395 FXDOSKIRUDLJCG-UHFFFAOYSA-N 322.364 3.342 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1 14190797 ANSUOQMSIBQPSA-XBXARRHUSA-N 308.333 3.304 30 40 DGEB C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1F 7421648 GKBXYWHCPSWGLO-CYBMUJFWSA-N 311.360 3.156 30 40 DGEB C[C@H](SCC(=O)NCC#N)c1ccc(Cl)c(Cl)c1 96430227 PYAZFBUYPHBADW-QMMMGPOBSA-N 303.214 3.427 30 40 DGEB CN(c1ccc(C#N)cn1)C1CCN(c2ccc(F)cc2)CC1 69557630 DUVJGMPPPACIJM-UHFFFAOYSA-N 310.376 3.198 30 40 DGEB CCCNc1ccc(C#N)cc1NC(=O)[C@@H](C)Oc1cccnc1 97014586 YAOYXVUVJFYRAA-CYBMUJFWSA-N 324.384 3.181 30 40 DGEB N#Cc1ccc(CNC(=O)N2C[C@H]3CCCC[C@H]3C2)c(F)c1 95408907 GGHJIJRNWDVIAX-GASCZTMLSA-N 301.365 3.029 30 40 DGEB C[C@@H](C[C@@H](O)c1ccccc1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145102 BKFONQXTQSNHFB-YVEFUNNKSA-N 311.341 3.391 30 40 DGEB N#Cc1ncn(CCOc2c(Cl)cccc2Cl)c1C#N 126585088 LFTAKZZEMOGTKX-UHFFFAOYSA-N 307.140 3.012 30 40 DGEB N#Cc1nc(COc2ccccc2F)oc1NCc1ccco1 200324 HAPJEDKTXPLARC-UHFFFAOYSA-N 313.288 3.469 30 40 DGEB N#Cc1ccccc1OCC(=O)N1CCC[C@@H]1c1cccs1 21844318 ASSLVWHCVLGQPU-CQSZACIVSA-N 312.394 3.362 30 40 DGEB C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(-n2ccnc2)cc1 5071374 DORJWYSPAMNTIH-DEDYPNTBSA-N 320.352 3.407 30 40 DGEB Cc1nc(SCC(=O)N[C@@H](C)C(C)C)c(C#N)c(C)c1C 5089195 ZFFZNFPUEDSVTA-LBPRGKRZSA-N 305.447 3.131 30 40 DGEB C=CCSc1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1 7594513 MNBAZNQTCHBMOS-JTQLQIEISA-N 321.427 3.222 30 40 DGEB Cn1c(SC[C@H](C#N)CCC#N)nnc1-c1cccs1 8761995 OOYJEVDBFCRTGL-JTQLQIEISA-N 303.416 3.079 30 40 DGEB C=C(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 15085311 NQMGMSCTZKJRPE-UHFFFAOYSA-N 303.339 3.082 30 40 DGEB CCOC(=O)c1cc(C#N)c(SC[C@@H]2CCCCO2)nc1C 22132800 KDZFCADISUWRET-ZDUSSCGKSA-N 320.414 3.100 30 40 DGEB N#C[C@@H](C(=O)COCc1ccccc1Cl)c1ccccn1 49458254 UMCRJCCVKZBSIX-CYBMUJFWSA-N 300.745 3.128 30 40 DGEB N#CCN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21 63964054 CMAHMOBMIKJANK-UHFFFAOYSA-N 309.344 3.354 30 40 DGEB CC(C)OC(=O)c1ccccc1N(C)C(=O)c1cccc(C#N)c1 65566632 UEGGTZQIIUYTFP-UHFFFAOYSA-N 322.364 3.400 30 40 DGEB N#Cc1cccc(CNCc2cccnc2N2CCCCC2)c1 71832875 MMTKDEKEHQURRI-UHFFFAOYSA-N 306.413 3.233 30 40 DGEB C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1ccc(C#N)cn1 76469060 PVXRNWDBNVVGJA-LBPRGKRZSA-N 313.788 3.310 30 40 DGEB CC(C)c1ocnc1C(=O)N(C)c1cc(C#N)c2ccccc2n1 78985676 YTNOUOOIYBOHPK-UHFFFAOYSA-N 320.352 3.494 30 40 DGEB N#Cc1ccccc1C(=O)c1ccccc1CN1CCSCC1 85651634 OIKXSZIHOOSWDY-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB N#Cc1ccc(N(C(=O)C[C@H]2CSCCS2)C2CC2)cc1 89842818 YQTVOAVIMKNEDU-HNNXBMFYSA-N 318.467 3.292 30 40 DGEB N/C(=N/CCCn1cnc2ccccc21)NC1CCCCCC1 92276913 FJINERKMIKJEFG-UHFFFAOYSA-N 313.449 3.054 30 40 DGEB CC(=O)c1cn(C/C(O)=N/c2nc(C3CC3)n[nH]2)c2ccccc12 95473435 NJTKMDFAYKDPPP-UHFFFAOYSA-N 323.356 3.128 30 40 DGEB N#C[C@H]1[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 225661466 HUQBTTGQIROQLR-ARFHVFGLSA-N 317.797 3.419 30 40 DGEB CCOC(C)(C)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225815695 CRYOYRQLRVCLJQ-GFCCVEGCSA-N 304.390 3.489 30 40 DGEB CC(=O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]3CCC(=O)C=C3CC[C@@]12O 257345901 MTOXZVWSLUDZLD-VTYCOLDWSA-N 316.441 3.448 30 40 DGEB O=C(NCC#Cc1ccccc1)c1ccccc1Br 22356769 IFDLOEKSFPKURZ-UHFFFAOYSA-N 314.182 3.231 30 40 DGEB C[C@@H](NC(=O)CO/N=C/c1cccs1)[C@H]1C[C@H]2CC[C@H]1C2 107445644 IEAPLAHGKCBITI-JPHKEFANSA-N 306.431 3.040 30 40 DGEB COc1ccccc1Nc1c(C#N)c2c(c3nncn13)CCCC2 35323819 SCDOVGVVNOYTFB-UHFFFAOYSA-N 319.368 3.232 30 40 DGEB C#CCN(CC(=O)N(C)c1ccccc1)[C@@H]1CCc2ccccc21 59403833 AWSYVOREFVGTQL-HXUWFJFHSA-N 318.420 3.272 30 40 DGEB C#CCOc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408593334 PHIPVDZYEVCYIV-LDADJPATSA-N 310.309 3.158 30 40 DGEB CCOC(=O)Cc1csc(N/N=C\CCc2ccccc2)n1 5010210 NZXLLCWLHJIFEQ-YVLHZVERSA-N 317.414 3.279 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)Nc1cnc(C(C)(C)C)nc1 71186337 WAPIWRCHRRQIMF-UHFFFAOYSA-N 323.400 3.310 30 40 DGEB CN(C)c1ccc(CCC(=O)OCc2ccc(C#N)cc2)cc1 6586052 PGDNWHHELUKKHD-UHFFFAOYSA-N 308.381 3.300 30 40 DGEB Cc1cccc(/C(N)=N/OC(=O)CCCOc2ccccc2)c1 4685149 XNRDARPQHQIXKN-UHFFFAOYSA-N 312.369 3.018 30 40 DGEB O=C1C[C@H](c2ccsc2)C2=C(O1)C(=O)c1ccccc1C2=O 4751352 NVDOKTXCLSSXNX-GFCCVEGCSA-N 310.330 3.112 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(O)c(OC)c1)CO2 96993438 WSJFQROVZPLUNN-GHXNOFRVSA-N 312.321 3.068 30 40 DGEB CCS[C@@H]1CC[C@@H](N[C@H](C(=O)OC)c2cccc(C#N)c2)C1 95409274 JIYVQWYAKBIDFZ-OAGGEKHMSA-N 318.442 3.036 30 40 DGEB C[C@H](c1ccc(Cl)cc1)N(C)CC(=O)NC1(C#N)CCCC1 74236046 NKKCPGAZOIWVAG-CYBMUJFWSA-N 319.836 3.285 30 40 DGEB N#CCN1CCC2(CC[C@H](N3CCCC3)c3ccccc32)CC1 96079647 DKMIVRURBZDNDI-IBGZPJMESA-N 309.457 3.474 30 40 DGEB CC1(C)CC(=O)Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc21 96182956 OMMXTWTXCYTSSL-UHFFFAOYSA-N 319.364 3.430 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1CC 12438674 UJVDURMVRHMNSR-IAENUNMASA-N 320.414 3.103 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1 12965378 BJTUHSAPYJDEON-XHDPSFHLSA-N 317.458 3.357 30 40 DGEB COc1ccc(OC)c(C[C@H](C#N)C(=O)Nc2ccc(C)cc2)c1 57525248 BFRXETCMBAQHFZ-OAHLLOKOSA-N 324.380 3.333 30 40 DGEB Cc1cc(NC(=O)CCc2ccccc2Cl)n(CCC#N)n1 58195836 ZYWJQNSPTVOVHK-UHFFFAOYSA-N 316.792 3.330 30 40 DGEB Cc1cnc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cn1 72495558 HGIHXROXFFSNIJ-UHFFFAOYSA-N 312.398 3.239 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(OCC#N)cc2)cc1O 89459720 GENBFZYQZIEGAO-KRXBUXKQSA-N 309.321 3.199 30 40 DGEB N#CCCN(Cc1ccc(O)c(Cl)c1)Cc1ccccn1 93100431 KMWNEFQHGBHAHP-UHFFFAOYSA-N 301.777 3.356 30 40 DGEB COCCn1cc(/C=C2\C(=O)c3ccccc3S[C@@H]2C)cn1 96035257 BLRRNMPIHRVBLQ-CDCQXCROSA-N 314.410 3.290 30 40 DGEB CCOC(=O)c1sc(OCc2cccc(C)c2)c(C#N)c1N 225850405 MFVBEXLEKNZZIR-UHFFFAOYSA-N 316.382 3.266 30 40 DGEB C=CCNC(=S)N/N=C/c1ccc(-c2ccc(F)cc2F)o1 408602457 OEAYFXCEBVSQQX-DJKKODMXSA-N 321.352 3.209 30 40 DGEB COc1cccc(/C=N\c2ccccc2O)c1O[C@@H](C)C(=O)O 409243546 SHPPOAZQRLWRIW-TZQXVGBESA-N 315.325 3.003 30 40 DGEB CN(C)C(=O)c1cn(CCC#N)nc1-c1cccc2ccccc12 5000335 ACNCJEPAWCCWTM-UHFFFAOYSA-N 318.380 3.319 30 40 DGEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C/c1cccs1 18210689 PYLZXNLSGODOHS-XYOKQWHBSA-N 302.380 3.345 30 40 DGEB Cc1nc2cc(C(=O)N(CCC#N)CC(C)(C)C)ccc2n1C 69950861 KTZOEIFFSMVYSY-UHFFFAOYSA-N 312.417 3.284 30 40 DGEB CCCCCCCCCCC[C@@H]1NC(=S)NC(=O)[C@H]1C#N 104212276 BRBYBXAEVFZZFR-KBPBESRZSA-N 309.479 3.420 30 40 DGEB C=CCOc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 121613054 ZLBIJMGPCPGPEV-UHFFFAOYSA-N 303.383 3.077 30 40 DGEB Cc1ccccc1COc1nn(Cc2ccccc2)c(N)c1C#N 225838786 ZRUKLANQSOTRGJ-UHFFFAOYSA-N 318.380 3.273 30 40 DGEB CSC1=N[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N1C 408731089 KLJZCVYRINEVTJ-INIZCTEOSA-N 317.458 3.321 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)NCCC(=O)O 100951350 QHTDKEIAEQATJD-UHFFFAOYSA-N 321.483 3.301 30 40 DGEB O=[N+]([O-])c1ccc2nc(N/N=C\c3ccc(O)cc3)sc2c1 59391581 DWWMZADRQWXKFN-NVNXTCNLSA-N 314.326 3.356 30 40 DGEB Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCC2 2056155 GAIOCAVFGUSIOY-UHFFFAOYSA-N 312.394 3.434 30 40 DGEB N#Cc1cccnc1NCC1CCN(Cc2ccccc2)CC1 58441760 SVBBWPKUQMSRAT-UHFFFAOYSA-N 306.413 3.277 30 40 DGEB Cc1ccc(Nc2c(C#N)[nH]c(=O)n2-c2ccc(C)cc2)cc1 72238508 XWMWZSRRESDWFN-UHFFFAOYSA-N 304.353 3.398 30 40 DGEB COc1cc(C(=O)N(CCC#N)C(C)C)ccc1OC(C)C 71186237 XVSAHBDUPBFUPY-UHFFFAOYSA-N 304.390 3.247 30 40 DGEB C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc2[nH]cnc2c1 63341052 IWILUHQQVUGJTJ-UHFFFAOYSA-N 316.364 3.263 30 40 DGEB O=S(=O)(Cc1cc(Cl)ccc1F)/N=C(\O)CC1CCC1 84341449 FHBNUROROWRNLC-UHFFFAOYSA-N 319.785 3.456 30 40 DGEB C[C@@H](Nc1ncc(Br)cn1)c1ccc(C#N)cc1 67119817 VNROGBNXDKOUSL-SECBINFHSA-N 303.163 3.284 30 40 DGEB CCOC(=O)c1sc(OCc2ccccc2C)c(C#N)c1N 225850387 TYZXCLXYIOWVOI-UHFFFAOYSA-N 316.382 3.266 30 40 DGEB CCOc1ccc2ccccc2c1/C=N/n1c(C)nnc1S 5461272 PIGGTJSGMNLDMT-LICLKQGHSA-N 312.398 3.309 30 40 DGEB CCOP(=O)(/N=C(\S)NNc1ccccc1)OCC 5575777 WSBSLYQJMHQBAJ-UHFFFAOYSA-N 303.324 3.070 30 40 DGEB N#CCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1 2170033 FLIVICHXTJBXLR-UHFFFAOYSA-N 307.758 3.174 30 40 DGEB C=CCNC(=S)N/N=C/c1ccc(OCCC(C)C)cc1 3282692 STQOPDLCCFNEFQ-LDADJPATSA-N 305.447 3.096 30 40 DGEB COc1cc(/C=C/C(=O)c2cccc(O)c2)cc2c1OCCO2 12892465 XZGIIJBYNSBRMX-AATRIKPKSA-N 312.321 3.068 30 40 DGEB biogenic Cc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1C#N 16101586 DQSLDDOUYRJDEP-UHFFFAOYSA-N 306.774 3.321 30 40 DGEB Cc1nc2n(n1)[C@@H](c1ccccc1C)C1=C(C[C@H](C)CC1=O)N2 22608234 KRJDRJORGHUGGW-BTDLBPIBSA-N 308.385 3.163 30 40 DGEB Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(C(C)(C)C#N)cc1 25439513 NHTNFEFIPFGJHB-UHFFFAOYSA-N 324.428 3.409 30 40 DGEB C=CCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C 32863662 GPPRPJNNOLAQRP-UHFFFAOYSA-N 310.357 3.188 30 40 DGEB O=S(=O)(/N=C(\O)c1cccc(Cl)c1)c1ccccc1F 48519096 CJQRQQHFOVIHLZ-UHFFFAOYSA-N 313.737 3.173 30 40 DGEB Cc1nnc(N2CCC[C@@H]2c2ccc3c(c2)OCO3)c(C#N)c1C 69534370 IENYTHORKGQWHG-OAHLLOKOSA-N 322.368 3.035 30 40 DGEB N#Cc1cccnc1Oc1ccc(C(=O)Nc2cccnc2)cc1 75094329 WGCCBOQMDRKOCH-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB C[C@@H](C(=O)N[C@]1(C#N)CCSC1)c1cc2ccccc2o1 79013162 PYMSBTKPWJHAML-BZNIZROVSA-N 300.383 3.052 30 40 DGEB C=CCOc1ccc(C(=O)N[C@](C)(CO)C2CCCCC2)cc1 95942056 IAAFSOWFRXHBBO-LJQANCHMSA-N 317.429 3.313 30 40 DGEB Cc1nnc(-c2ccccc2C(=O)OCc2ccc(C#N)cc2)o1 97056039 XWWKCLYIKWROTL-UHFFFAOYSA-N 319.320 3.274 30 40 DGEB C[C@@H](C1CC1)N(C(=O)COc1c(C#N)oc2ccccc12)C1CC1 97105219 VZIZKXRBYLPWNY-LBPRGKRZSA-N 324.380 3.473 30 40 DGEB O=C(/C=C/c1ccc2c(c1)OCO2)/C=C/c1ccc2c(c1)OCO2 152470 UHDVKUQJNWLHLT-IJIVKGSJSA-N 322.316 3.440 30 40 DGEB biogenic,in-vitro COc1ccc(C2=NC(C)(C)CC23C=CC(=O)C=C3)cc1OC 4751376 WAHBSWUIANGVSO-UHFFFAOYSA-N 311.381 3.357 30 40 DGEB C#CCOc1ccc(C(=S)N2CCCCC2)cc1OCC 5980258 UHLSWKVZWRSXSE-UHFFFAOYSA-N 303.427 3.259 30 40 DGEB O=C1COc2ccc(C(=O)/C=C/c3ccc(F)c(F)c3)cc2N1 7333701 HBFLLFRYTNYRMC-GORDUTHDSA-N 315.275 3.192 30 40 DGEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)c(OC)c1 7489072 DWADQSJSYNENFD-GZTJUZNOSA-N 315.398 3.024 30 40 DGEB Cc1ccsc1Cn1nccc1NC(=O)c1cccc(C#N)c1 8429207 YWOQQBYWBFLREW-UHFFFAOYSA-N 322.393 3.425 30 40 DGEB Cc1ccc(C[C@@H](C#N)Sc2nnnn2C2CCCC2)cc1 12938191 LOGVWFRIKSEABB-HNNXBMFYSA-N 313.430 3.324 30 40 DGEB Cc1ccc([C@@H](C)NC(=O)CNc2ccc(C#N)cc2)cc1C 24216165 IHQOFRFRPVVODH-OAHLLOKOSA-N 307.397 3.464 30 40 DGEB C=CC(C)(C)C(=O)[C@@H](Oc1ccc(Cl)cc1)n1cnnc1 39415042 XGVPVUQEOVBIIX-CQSZACIVSA-N 305.765 3.290 30 40 DGEB COc1ccc(C(=O)/C=C/c2cccc3c2OCO3)c(OC)c1 40139507 XBRZOJCARRQEHI-RMKNXTFCSA-N 312.321 3.329 30 40 DGEB C=C(C)[C@@H](COC(C)=O)c1c(OC)ccc2ccc(=O)oc12 85945710 KJRYZFDEVYMOEY-CYBMUJFWSA-N 302.326 3.024 30 40 DGEB biogenic,in-vitro COc1cc(C#N)ccc1CSc1nnc(C)c(C)c1C#N 96500563 JTWBILISYLVMTF-UHFFFAOYSA-N 310.382 3.138 30 40 DGEB O=c1[nH]c2ccc(/N=C/c3ccc(Br)cc3)cc2[nH]1 100384199 WCLGJXVCGWVHIS-LZYBPNLTSA-N 316.158 3.369 30 40 DGEB CC[C@@H](C)Oc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 225813016 UFONKEPHGUHDPS-KZULUSFZSA-N 316.401 3.489 30 40 DGEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@]12O 253617582 XEYANIGWTWXVBC-PHAGKYIGSA-N 302.414 3.202 30 40 DGEB CCCN(CCC)c1nn(-c2ccccc2OCC)nc1C#N 256046395 FPIXVALACYZBKD-UHFFFAOYSA-N 313.405 3.164 30 40 DGEB O=C1CCCCC/C1=C\Nc1ccc(N2CCOCC2)cc1 408563136 IRKFLXCVIFCNOZ-CCEZHUSRSA-N 300.402 3.352 30 40 DGEB CCN(CC)C(=S)S[C@H](C)C(=O)Nc1cccc(C#N)c1 7704414 CRLMRACKGAISRD-LLVKDONJSA-N 321.471 3.245 30 40 DGEB N#Cc1ccc(C(=O)NCc2ccccc2OC(F)F)cc1 14127250 USTTVWKFACWIJU-UHFFFAOYSA-N 302.280 3.090 30 40 DGEB C[C@@H](CN1CCOCC1)C(C#N)(c1ccccc1)c1ccccc1 31614131 LKXCOEFQNUYUQQ-SFHVURJKSA-N 320.436 3.465 30 40 DGEB in-vitro CNC(=O)CCOc1ccc(N[C@H](C)c2ccc(C#N)cc2)cc1 96437058 BHQXMLYDYJSKDE-CQSZACIVSA-N 323.396 3.246 30 40 DGEB N#CCCn1ncc2c(N3CCC[C@@H]3c3cccs3)ncnc21 97199773 REZBAPOUVLXMAB-CYBMUJFWSA-N 324.413 3.143 30 40 DGEB CCCCOc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 225812954 CJRNDNDAOUPHFA-GOSISDBHSA-N 316.401 3.491 30 40 DGEB COc1c(B2OC(C)(C)C(C)(C)O2)ccc(Cl)c1Cl 306762553 HPGQYDNZCWBCOV-UHFFFAOYSA-N 302.994 3.301 30 40 DGEB CN(C)c1ccc(/C=C/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409064988 JWALGDXSTRFNHF-JSTAJLGJSA-N 311.345 3.167 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C\[C@H](C)c2ccccc2)cc1 5081172 FABLDYRFCHIOEM-VMOJBDSFSA-N 302.399 3.063 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 6340994 WBISECHCXFEJJW-XBXARRHUSA-N 309.321 3.270 30 40 DGEB C/N=C1/S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C 9262802 LTHLXPUWULTNID-KJCDSFJNSA-N 317.197 3.231 30 40 DGEB COc1ccc(/C=C2\Oc3cc(OC(C)=O)ccc3C2=O)cc1 12364647 SPRSMBIGWRQSGU-MFOYZWKCSA-N 310.305 3.237 30 40 DGEB biogenic,in-vitro N#Cc1cccc(NC(=O)COCc2ccccc2Cl)c1 19982523 JUCVVESJDRUJTK-UHFFFAOYSA-N 300.745 3.367 30 40 DGEB COc1ccc(-c2nc(Nc3ccccc3)[nH]c(=O)c2C#N)cc1 40544155 TUIKZFVKFYIXDZ-UHFFFAOYSA-N 318.336 3.061 30 40 DGEB N#Cc1ccc2[nH]c([C@H]3CCN(C(=O)c4ccccc4)C3)nc2c1 49168766 RWXBVPUOYISHGR-HNNXBMFYSA-N 316.364 3.064 30 40 DGEB biogenic,in-vitro COc1ccccc1N1CC[C@H](CNCc2ccc(C#N)cc2)C1 58213865 PAKIMCLHVLPWFY-GOSISDBHSA-N 321.424 3.183 30 40 DGEB O=C(OCCC#Cc1ccccc1)c1cccc(C2OCCO2)c1 95452851 XCHDTCCHZSCELM-UHFFFAOYSA-N 322.360 3.331 30 40 DGEB CCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809042 VGKDMKMZMGIPEV-FZKQIMNGSA-N 316.401 3.491 30 40 DGEB COc1ccccc1/C=N/Nc1ccc(Cl)c(C(=O)O)c1 4921867 CUXPJEISDBEEBI-RQZCQDPDSA-N 304.733 3.493 30 40 DGEB Cc1sc(NC(=O)COC(=O)c2ccccc2)c(C#N)c1C 8332632 GMXDTDCPGZNGDF-UHFFFAOYSA-N 314.366 3.032 30 40 DGEB Cn1c(SCc2ccc(C#N)cc2)nc2ccsc2c1=O 9048882 ZWKWYHBDGDVJBR-UHFFFAOYSA-N 313.407 3.159 30 40 DGEB C[C@@H]1CCCc2c1nc(N)c(C#N)c2-c1ccc2c(c1)OCO2 19496689 SFMXXNZQRUITMI-SNVBAGLBSA-N 307.353 3.371 30 40 DGEB COc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1 27663213 OYGHWCITIPVFDR-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB CN(Cc1cccc(C#N)c1)Cc1noc(-c2cccs2)n1 69776255 QPMQRVKLRHIIMY-UHFFFAOYSA-N 310.382 3.302 30 40 DGEB C[C@H]1C[C@@H](Nc2cccc(Oc3ccc(C#N)cc3)c2)C(=O)O1 79030705 FJISEVYAWWBIMQ-YVEFUNNKSA-N 308.337 3.466 30 40 DGEB N#CCCCOc1cccc(CN2CCN3CCCC[C@@H]3C2)c1 92616062 UITYPMATZUQFRV-GOSISDBHSA-N 313.445 3.039 30 40 DGEB N#C[C@@H](NC(=O)C[C@H]1CCOc2ccccc21)c1ccsc1 96410128 ZXZVXDMZVZSKFG-IUODEOHRSA-N 312.394 3.385 30 40 DGEB C/N=C1/S/C(=C/c2ccc(Br)s2)C(=O)N1C 408929640 LYNVMSSVLIFQNK-WRRYRWARSA-N 317.233 3.043 30 40 DGEB CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1)c1ccc2c(c1)OCO2 544625 UCRMIQMNZGDSSZ-QAPCUYQASA-N 323.348 3.250 30 40 DGEB CCCC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21 1403255 WVDFDCWLJYHWGV-ZPHPHTNESA-N 308.337 3.412 30 40 DGEB C=CCNc1nc(Nc2ccc(Cl)cc2)c2cnn(C)c2n1 4374908 DFYFYSPVCHGGMM-UHFFFAOYSA-N 314.780 3.358 30 40 DGEB CN(CCC#N)C(=O)CSC1=Nc2ccccc2CS1 5325154 UYZPYYJMGHKVQN-UHFFFAOYSA-N 305.428 3.026 30 40 DGEB C=CCN(C(=O)c1c(C)noc1C)c1nc2c(s1)CCCC2 15968838 CLOYPWYBJHBPKJ-UHFFFAOYSA-N 317.414 3.460 30 40 DGEB CC(C)c1nc(C#N)c(NC[C@H](c2cccs2)N(C)C)o1 27793394 OLTYSIXCPUWEJB-GFCCVEGCSA-N 304.419 3.446 30 40 DGEB N#Cc1cccnc1NCC1(c2ccc(F)cc2)CCOCC1 54981851 CDMHUPBLMLNORI-UHFFFAOYSA-N 311.360 3.253 30 40 DGEB Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)CC(C)(C)CC1=O 100244574 AGTIEGHTINRLGC-UHFFFAOYSA-N 302.330 3.157 30 40 DGEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1scnc1C)C2 107711778 UTMGNIZNOGDLJL-IRXDYDNUSA-N 322.474 3.025 30 40 DGEB COc1ccc(CN/N=C(\C)c2cc(C)ccc2O)cc1OC 216057967 HEPWACLENSACHO-DEDYPNTBSA-N 314.385 3.232 30 40 DGEB C/N=C1/S/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)N1C 408930525 YDVRMEWDRNDIDU-KQOXKNJESA-N 300.305 3.237 30 40 DGEB Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(Br)c1 642814527 KTNWLSMJWHGBNL-UHFFFAOYSA-N 314.991 3.196 30 40 DGEB N#CCCSc1nc2sccc2c(=O)n1-c1ccccc1 6907546 RIDFHCMIGMDBTM-UHFFFAOYSA-N 313.407 3.453 30 40 DGEB CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cccc(O)c2)c1C 8321394 FRXMOYQMRZAIKC-CMDGGOBGSA-N 313.353 3.410 30 40 DGEB C=CCNC(=O)c1ccccc1OCc1cn2cccc(C)c2n1 10367428 CEAFAULGTAUFDG-UHFFFAOYSA-N 321.380 3.138 30 40 DGEB CC/N=C1\S/C(=C\c2cc(OC)ccc2OC)C(=O)N1CC 12438665 HCANEQKDRALJDQ-IAENUNMASA-N 320.414 3.016 30 40 DGEB COc1ccc(/C=C2\Oc3cc(OCC(C)=O)ccc3C2=O)cc1 12877493 MIALRXAXGHESEN-NVMNQCDNSA-N 324.332 3.279 30 40 DGEB biogenic CC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)cc1 35189667 BDHDLTXDSDKFGX-RQZCQDPDSA-N 313.313 3.318 30 40 DGEB N#CCNC(=O)[C@@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1 72280796 DHHBRLCJAWCMDP-ZWKOTPCHSA-N 306.365 3.009 30 40 DGEB C[C@H](C#N)CNC(=O)c1cccc(COc2ccc(C#N)cc2)c1 79361828 BKYMMMCENAZQBJ-CQSZACIVSA-N 319.364 3.027 30 40 DGEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)ON=C1C 224118582 GYHANEZFAPUAPM-XYOKQWHBSA-N 322.158 3.330 30 40 DGEB CC[C@@H](CC#N)NC[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 583651177 IRFSMJVMAYNHSB-CABCVRRESA-N 309.454 3.305 30 40 DGEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C/C=C(\CO)[C@H](O)CO 1534684225 QJBFATPMWCHROY-FZADPONZSA-N 322.489 3.447 30 40 DGEB C=CC[C@H]1CCC/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 4127721 VYJMBJUSAWBXPK-MBUFOBGISA-N 306.431 3.396 30 40 DGEB COc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)c1 5129639 XKOSZJBUYMRWCM-BJMVGYQFSA-N 323.392 3.428 30 40 DGEB Cc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)c1 10339520 NUQNVDVZLBSIHL-PIGZYNQJSA-N 308.385 3.163 30 40 DGEB Cc1ccccc1CO/N=C(/N)c1ccc(N2CCCCC2)nc1 48375381 YHZYPOPBRRXBQZ-UHFFFAOYSA-N 324.428 3.217 30 40 DGEB N#Cc1c(F)cccc1N1CCN(Cc2ccccc2F)CC1 58169861 NVKROIDYIUCLOE-UHFFFAOYSA-N 313.351 3.159 30 40 DGEB CCC(=O)N(C)c1ccccc1C(=O)Nc1cccc(C#N)c1 72306846 OXFNNIBVFPLHDG-UHFFFAOYSA-N 307.353 3.183 30 40 DGEB N#Cc1ccc(C(=O)c2ccc(CN3CCSCC3)cc2)cc1 85651237 BZCYKQOMURKCTD-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB N#Cc1ccc(Cl)cc1N(CC1CC1)C(=O)[C@@H]1CCCO1 96403911 VMBBLBJMHSTCOI-HNNXBMFYSA-N 304.777 3.134 30 40 DGEB CN(Cc1ccc2c(c1)OCCO2)Cc1cc(C#N)cs1 97032548 GNFKYHMYUDZURV-UHFFFAOYSA-N 300.383 3.023 30 40 DGEB N#Cc1cccnc1NCCc1ccc(Br)cc1 172239438 ZJTNXSAIKHZTFK-UHFFFAOYSA-N 302.175 3.370 30 40 DGEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@]12O 253617581 XEYANIGWTWXVBC-CGHHPOIWSA-N 302.414 3.202 30 40 DGEB C#CCn1cc(/C=C2/SC(=O)N(CC)C2=O)c2ccccc21 409106655 OPYNTPAPTXTDCP-XNTDXEJSSA-N 310.378 3.331 30 40 DGEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccnc1 533544 YHWAEKYIHHVYAP-UHFFFAOYSA-N 316.430 3.233 30 40 DGEB CCOC(=O)Cc1csc(N/N=C\c2cccc(C)c2)n1 31850123 QSYBYIXGGBSKMH-SXGWCWSVSA-N 303.387 3.003 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)C1=NO[C@@H](c2ccccc2)C1 58193274 XQYZVJXVCKXMBA-QGZVFWFLSA-N 323.352 3.039 30 40 DGEB Cc1nn(-c2ccccc2)c(Cl)c1CN(CC#N)C1CC1 58429349 XNLLLZGTSRUSKJ-UHFFFAOYSA-N 300.793 3.322 30 40 DGEB C=C(C)CN(CC)C(=O)NC[C@H]1CCO[C@@H]1c1ccccc1 74575286 TUCIGJFBSOWRCJ-IAGOWNOFSA-N 302.418 3.372 30 40 DGEB N#Cc1ccc(F)c(CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)c1 95444981 LINYSSZDXIRISD-CVEARBPZSA-N 320.433 3.184 30 40 DGEB CCc1ccc([C@H](NS(=O)(=O)CC2(C#N)CC2)C(C)(C)C)o1 95944269 HMRWHSFCUZCMDZ-AWEZNQCLSA-N 324.446 3.152 30 40 DGEB Cc1cc(N2CCC(c3nncn3C(C)C)CC2)c(C#N)c(C)n1 95994773 CKLPKNCLFNSOOX-UHFFFAOYSA-N 324.432 3.127 30 40 DGEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CCC(=O)N2 98054875 QPOKAAYSPSBTHO-YBFXNURJSA-N 324.340 3.316 30 40 DGEB CC(C)N1c2ccc(/C=N/NC(N)=S)cc2[C@@H](C)CC1(C)C 223542544 PNVBQDXVKXIZNC-NJDFMEINSA-N 318.490 3.354 30 40 DGEB C[C@@H]1C=C(B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 1083817519 JXVCZWHPCYTOFH-LLVKDONJSA-N 309.215 3.183 30 40 DGEB COc1ccc(/C=N/Nc2ccccn2)cc1Br 4358619 BBFNBGRYHQINQT-CXUHLZMHSA-N 306.163 3.299 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc1 5129277 SHRUCFZLWVCFNY-DHZHZOJOSA-N 323.348 3.328 30 40 DGEB C=CCNc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 9154981 LCHUVCPPNHZYEU-UHFFFAOYSA-N 306.387 3.434 30 40 DGEB C=CCn1c(C)cc(C(=O)CNC(=O)Nc2ccccc2)c1C 12930315 BMMXURIAXINQEV-UHFFFAOYSA-N 311.385 3.295 30 40 DGEB CCNc1nc(CC)c(C(=O)N[C@H](C#N)c2cccs2)s1 38218368 NQRFDNJEBWAUBL-SNVBAGLBSA-N 320.443 3.193 30 40 DGEB in-vitro Cc1ccc(S(=O)(=O)/N=C(\O)c2cccc(F)c2)cc1C 40162372 XMWFONQPHOGTEW-UHFFFAOYSA-N 307.346 3.136 30 40 DGEB N#CC1(C(=O)NCCc2ccc(OC(F)F)cc2)CCCC1 52634192 RYVDUXSDJKHTKP-UHFFFAOYSA-N 308.328 3.031 30 40 DGEB C#CCN(C(=O)c1cncc(Br)c1)C1CCCCC1 65777758 MVMZVNLNYLGXSE-UHFFFAOYSA-N 321.218 3.252 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cncc(Br)c1 70488620 UROGZOHEZKZOFC-UHFFFAOYSA-N 320.102 3.416 30 40 DGEB CC(C)(C)/N=C(/N)SCc1ccc(C(=O)N2CCCC2)cc1 84139957 FQSVXIPRLJJNKN-UHFFFAOYSA-N 319.474 3.269 30 40 DGEB C=C(C)C[C@H](C)C(=O)N[C@H](C)c1cc(Br)no1 585128000 PAQFMYOPALJXRK-DTWKUNHWSA-N 301.184 3.217 30 40 DGEB Cn1c(-c2cccc(O)c2)cs/c1=N/N=C/c1ccccc1 352513 OTHKUIUSUCKUED-HIIRIOHQSA-N 309.394 3.394 30 40 DGEB COC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(C)=O 358566 JKKQVBDHYSROCQ-ZROIWOOFSA-N 315.281 3.000 30 40 DGEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(N(C)C)cc1)O2 429859 XOCPBICRQPQRCL-YVLHZVERSA-N 323.348 3.155 30 40 DGEB CCOC(=O)[C@H](/C=N/c1ccc(Cl)cc1Cl)C(C)=O 4323415 MPHCOFRJAPJNSL-JYMRLUDQSA-N 302.157 3.464 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccccc2Cn2cccn2)cc1 36392236 XGRLLJCGZFBQKC-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB O=S(=O)(/N=C(\O)CC[C@@H]1CCCO1)c1ccc(Cl)s1 48461398 NLCSQJBJJLEDIF-QMMMGPOBSA-N 323.823 3.006 30 40 DGEB N#Cc1c(Cl)nsc1NCc1ccc(-n2ccnc2)cc1 66372266 SMRNHGAHWQVAGH-UHFFFAOYSA-N 315.789 3.466 30 40 DGEB COC(=O)CCC/C=C\CC1=C[C@H](O[C@@H]2CCCCO2)CC1=O 82048915 VDKRCABVOSBFSK-HTYIOQIQSA-N 322.401 3.087 30 40 DGEB C[C@@H](/C(O)=N/S(=O)(=O)c1cncc(Cl)c1)c1ccccc1 97098278 CCICRVIHISYRNJ-SNVBAGLBSA-N 324.789 3.184 30 40 DGEB Cc1nc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)cs1 101811039 ZYISRQHQNGWFNW-UHFFFAOYSA-N 304.419 3.156 30 40 DGEB O=S(=O)(N/N=C\c1ccsc1)c1ccc2ccccc2c1 408995573 KBNVETAIARJPTM-YBEGLDIGSA-N 316.407 3.214 30 40 DGEB C=C(C)C[C@H](C)C(=O)N1CC2(CC(OC)(OC)C2)[C@@H]1C(C)C 585126981 MRBYUCIMEPHRLY-GJZGRUSLSA-N 309.450 3.225 30 40 DGEB N#CCCn1cc(C(=O)Nc2ccccn2)c(-c2ccccc2)n1 4459107 ZAYQIJNNVMZQCN-UHFFFAOYSA-N 317.352 3.111 30 40 DGEB CO/N=C(/CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 5719834 IKNJLNKZDJMVDY-HKWRFOASSA-N 320.751 3.260 30 40 DGEB N#Cc1ccc(F)c(COC(=O)c2ccc(Cl)c(N)c2)c1 11197635 DEFDLFYEFQEDJT-UHFFFAOYSA-N 304.708 3.290 30 40 DGEB CC(/C=C\c1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1 17127627 ILXDPISQYSFQJZ-SCADBAFBSA-N 314.410 3.363 30 40 DGEB Clc1ccccc1CN1CCN(/N=C\c2ccccc2)CC1 31841310 PEVBCLNZSODYJG-ZHZULCJRSA-N 313.832 3.492 30 40 DGEB CC(C)=CCN1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 69705387 QNQSVNDGEBGSHP-UHFFFAOYSA-N 312.417 3.110 30 40 DGEB CCCCCCCNC(=O)CCC(=O)NCc1cccs1 98045217 ZRULLXOCYGTFOS-UHFFFAOYSA-N 310.463 3.231 30 40 DGEB CCOC(=O)C1=C(C)/C(=N\Nc2ccc(Cl)cc2)N=C1C 100844428 NCIYALMKDYMOMI-XMHGGMMESA-N 305.765 3.420 30 40 DGEB C#CCOC(=O)c1ccc(OCc2ccccc2F)c(OC)c1 216778029 SLCNWQWANFXEDN-UHFFFAOYSA-N 314.312 3.203 30 40 DGEB O=C(/C=C/Nc1ccc(N2CCOCC2)cc1)c1ccccc1 408562816 DGUFKGLIXULSIG-ZHACJKMWSA-N 308.381 3.332 30 40 DGEB COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1C 408591824 KPTHRFKQNZTGPB-LICLKQGHSA-N 300.314 3.463 30 40 DGEB N#CCCN(C(=O)CSCc1ccco1)c1ccccc1 3257843 PYDANDJXWWAEKH-UHFFFAOYSA-N 300.383 3.460 30 40 DGEB CC1=CC(=O)[C@H](C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 5757623 NGQSHSNHDAUHIQ-QMMMGPOBSA-N 304.230 3.404 30 40 DGEB C/N=C(\O)C1CCN([C@H](C)C(=O)c2c[nH]c3ccccc23)CC1 29165093 JZOSGPPWTIBSTB-GFCCVEGCSA-N 313.401 3.037 30 40 DGEB O=[N+]([O-])c1cc(/C=N\Nc2ccccc2)ccc1SCCO 32124644 FDPNGORXJFGXTB-WJDWOHSUSA-N 317.370 3.125 30 40 DGEB NC(=O)N1CCC(=NN=C2c3ccccc3-c3ccccc32)CC1 32869072 FFNDNJCUYGTUBG-UHFFFAOYSA-N 318.380 3.035 30 40 DGEB COc1cccc(Nc2c(C#N)c3c(c4nncn24)CCCC3)c1 35323822 PMTJMEOTKKGNIM-UHFFFAOYSA-N 319.368 3.232 30 40 DGEB Cc1nnc(NCCc2coc(-c3ccccc3)n2)c(C#N)c1C 58329660 RVVCTZFBTSAGSD-UHFFFAOYSA-N 319.368 3.275 30 40 DGEB Cc1cc(C(=O)NC2(C#N)CCCC2)c(C)n1-c1cccnc1 69666418 CLGONARJNNOYOQ-UHFFFAOYSA-N 308.385 3.055 30 40 DGEB Cn1cc(C#N)cc1C(=O)O[C@@H]1CCCC[C@@H]1C(F)(F)F 95409363 YNJOSAALJMKFBB-CMPLNLGQSA-N 300.280 3.175 30 40 DGEB N#Cc1csc(CNc2ccc(-c3nnnn3C3CC3)cc2)c1 95428622 DWUYCEQLFFHQQQ-UHFFFAOYSA-N 322.397 3.220 30 40 DGEB N#Cc1cnccc1N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 551898799 BQLLYHFCMSHDPR-SNVBAGLBSA-N 321.306 3.079 30 40 DGEB Cc1cccc(C(=O)/C=C\Sc2nnnn2-c2ccccc2)c1 16349048 OYCUIFULTAFEAZ-KHPPLWFESA-N 322.393 3.459 30 40 DGEB C=CCNC(=O)c1sc(COc2ccc(C)cc2)nc1C 36107981 IBNSLGGHTPVYNG-UHFFFAOYSA-N 302.399 3.255 30 40 DGEB COc1ccc([C@H](C)Nc2nnc(C)c(C)c2C#N)c(OC)c1 42110891 WFSCMWXKUGRPGZ-LBPRGKRZSA-N 312.373 3.155 30 40 DGEB Cc1cc(NCc2cccc(C#N)c2)nc(-c2ccncc2)n1 57826681 BWHDTYQEYYVHBA-UHFFFAOYSA-N 301.353 3.331 30 40 DGEB CC[C@H](C)Oc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1 59104815 SYDWNOVYPZHEOQ-RFHFKLMPSA-N 304.415 3.396 30 40 DGEB C[C@@H](c1ccccc1F)S(=O)(=O)Cc1cccc(C#N)c1 84660644 HGSCRBFLYUAOJT-LBPRGKRZSA-N 303.358 3.373 30 40 DGEB C#Cc1cccc(NC(=O)N2CC[C@@H](CN3CCCCC3)C2)c1 97101086 XUBCJQUELVIHIN-KRWDZBQOSA-N 311.429 3.008 30 40 DGEB C=CCO[C@@H]1CCN(C(=O)c2ccc(F)c(Cl)c2F)C1 97107785 SBPHWDWSVJTTKK-SECBINFHSA-N 301.720 3.035 30 40 DGEB CCCCCCCNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1 97941831 CCLBDTCBUWBWSD-UHFFFAOYSA-N 322.361 3.082 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)COc2cccc(C)c2)c1 103504055 LUHSUNNODMPAKK-KRWDZBQOSA-N 322.364 3.030 30 40 DGEB CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C#N 225808551 ROGOGQWWKCXHRV-ACJLOTCBSA-N 316.401 3.491 30 40 DGEB Cc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)c2ccc(C)cc2)cc1 252516719 WBQKXRNESJCULQ-KZNAEPCWSA-N 314.406 3.058 30 40 DGEB Cc1cccc(-n2nc(C#N)c(N3CCc4ccccc4C3)n2)c1 256046242 DRZMMSGGOCVGQW-UHFFFAOYSA-N 315.380 3.010 30 40 DGEB CCc1ccc(-n2nc(C#N)c(N3CCCC[C@H]3CC)n2)cc1 256047545 NATODFYPFKHIKY-OAHLLOKOSA-N 309.417 3.470 30 40 DGEB CC(C)N1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O 409021589 ORONUXYYEFWNNA-UKTHLTGXSA-N 302.355 3.034 30 40 DGEB N#Cc1ccccc1Oc1ncnc2c1cnn2-c1ccccc1 14140625 LDCCENCIRLLWPQ-UHFFFAOYSA-N 313.320 3.479 30 40 DGEB O/C(=N\c1nc(-c2ccccn2)n[nH]1)C(F)(F)c1ccccc1 58110560 MLDSGGOCKHLQAD-UHFFFAOYSA-N 315.283 3.247 30 40 DGEB O=C1N/C(=N\N=C\c2ccccc2F)S[C@H]1c1ccccc1 59474395 OUEIYSRKFNGQOQ-XKYMITNMSA-N 313.357 3.120 30 40 DGEB CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1cccc(F)c1C#N 69621408 WXFKXAVFDNPSSV-IAGOWNOFSA-N 315.392 3.067 30 40 DGEB O=C1/C(=C/c2ccc(-n3cncn3)cc2)CCc2cc(O)ccc21 84383608 QONIBVBCKBGAFI-OQLLNIDSSA-N 317.348 3.185 30 40 DGEB O/C(CN(Cc1ccccc1)c1ccccc1)=N\c1ncn[nH]1 95441093 AVJGQOCMPIZSDI-UHFFFAOYSA-N 307.357 3.100 30 40 DGEB C#CCCCCC(=O)N1CCN([C@@H](C)c2ccsc2)CC1 97379132 RZUDXHMGVAAOGP-HNNXBMFYSA-N 304.459 3.147 30 40 DGEB N#Cc1cccc(OCCCn2ccc(=O)c3sccc32)c1 97016191 VUIZRQVHBXYMGQ-UHFFFAOYSA-N 310.378 3.404 30 40 DGEB Cc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1C 3455546 JFLBGOLCIPFAQK-UHFFFAOYSA-N 319.408 3.138 30 40 DGEB N#Cc1ccccc1NC(=O)COC(=O)CCC1CCCCC1 3309552 KYZWRVGMMXYNKI-UHFFFAOYSA-N 314.385 3.400 30 40 DGEB O=S(=O)(/N=C(\O)CCc1ccco1)c1ccc(Cl)s1 48460934 KSMJOJSSLNKMFB-UHFFFAOYSA-N 319.791 3.273 30 40 DGEB C[C@@H]1C(=O)N(Cc2ccc(C#N)cc2)C(=O)N1c1ccc(F)cc1 12971777 LQCOSEXLNBGRRV-GFCCVEGCSA-N 323.327 3.055 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(F)c1 6561125 XWHHNEKOEXIQAG-QHHAFSJGSA-N 300.285 3.459 30 40 DGEB C=CCNC(=O)/C(=C/c1ccc(C)cc1)NC(=O)c1ccccc1 6814230 HMPINHPTBSRHFE-JXAWBTAJSA-N 320.392 3.068 30 40 DGEB CCc1nnc(S)n1/N=C/c1ccc(-c2ccc(F)cc2)o1 408866548 GGIUDPHEMYIWKT-RQZCQDPDSA-N 316.361 3.411 30 40 DGEB COc1cccc2c(C[C@H](C#N)C(=O)Nc3ccccc3)c[nH]c12 44893906 SWWNHOAMYSGPBQ-CYBMUJFWSA-N 319.364 3.497 30 40 DGEB COc1cccc2c(C[C@@H](C#N)C(=O)Nc3ccccc3)c[nH]c12 44893904 SWWNHOAMYSGPBQ-ZDUSSCGKSA-N 319.364 3.497 30 40 DGEB COCCN(C(=O)c1ccc(C(C)=O)cc1)c1ccc(C#N)cc1 96425387 VPDJSMJWTQYLCA-UHFFFAOYSA-N 322.364 3.054 30 40 DGEB CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=N[C@H]2CCCC[C@H]2N1 253486616 YKZNHYZHWXQTTH-BMFZPTHFSA-N 324.424 3.468 30 40 DGEB CC(C)c1cc(C(=O)N[C@H](C#N)c2ccccc2Cl)n(C)n1 95405843 VEXMBIJMAPIARI-CQSZACIVSA-N 316.792 3.192 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C\C(=O)c1ccc(O)cc1 17142061 MUIGZWIJOQWJAX-ZSOIEALJSA-N 314.728 3.176 30 40 DGEB C=CCN(C)C(=O)Nc1ccc(C)cc1OC[C@H]1CCCO1 156862070 QVLPEGRDSHYCHY-CQSZACIVSA-N 304.390 3.203 30 40 DGEB COCOc1ccccc1C(=O)/C=C\c1ccc([N+](=O)[O-])cc1 33376651 FOUPFKLYHILZSF-FLIBITNWSA-N 313.309 3.474 30 40 DGEB CN(Cc1cccc(C#N)c1)C[C@@H](O)c1c(F)cccc1F 51322620 BCUAVSOLNGHVSU-MRXNPFEDSA-N 302.324 3.002 30 40 DGEB C=C(C)CNC(=S)N/N=C/c1cccc(C(F)(F)F)c1 3261758 ROOQECQCOMLQNV-QGMBQPNBSA-N 301.337 3.080 30 40 DGEB CO/N=C/C(/C=N/OC)c1ncc(C(F)(F)F)cc1Cl 4001951 SSERBWBZMURPTF-SYEOZYICSA-N 309.675 3.102 30 40 DGEB C[C@H](Sc1nccn1C)C(=O)Nc1ccc(C#N)c(Cl)c1 7061648 CMEPGVFPYMBMEU-VIFPVBQESA-N 320.805 3.064 30 40 DGEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccccc1 8221909 VBZQWQUXXCPNLE-QCJHYCHESA-N 311.337 3.427 30 40 DGEB COc1ccc(-c2cc(=O)n3c([nH]c4ccccc43)c2C#N)cc1 14163630 RAXIVHCZLCNBDE-UHFFFAOYSA-N 315.332 3.328 30 40 DGEB N#Cc1cccc(C(=O)N[C@H](CN2CCCC2)c2ccccc2)c1 29177797 QCEOGFNPGNFXIM-LJQANCHMSA-N 319.408 3.125 30 40 DGEB C(=N\NC1=NN=C(c2ccccc2)CS1)\c1cccs1 33320548 IXWIZRQTXSMNRH-DHDCSXOGSA-N 300.412 3.179 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1-n1cccn1 58413517 JLTKLEINCZVJCV-UHFFFAOYSA-N 319.324 3.264 30 40 DGEB CC(C)OC/C(N)=N/OCc1c(Cl)ccc2cccnc12 63460234 SWPCMDAFAVFTFH-UHFFFAOYSA-N 307.781 3.102 30 40 DGEB CCN(C)C(=O)c1cccc(OCc2ccc(OC)c(C#N)c2)c1 95442463 CJQLSOZWXCPRDA-UHFFFAOYSA-N 324.380 3.238 30 40 DGEB CC[C@@H](CC#N)NC(=O)Nc1ccc(NC(C)=O)cc1Cl 97163285 XZHINTADYJNVIG-JTQLQIEISA-N 308.769 3.112 30 40 DGEB CC(=O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083809139 LKYYJKANRDEWGT-UHFFFAOYSA-N 320.151 3.450 30 40 DGEB CC1=CC(=O)[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 1637012 NGQSHSNHDAUHIQ-MRVPVSSYSA-N 304.230 3.404 30 40 DGEB N#CCCN(C(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1 6471949 RGHPNFSHJCLMDE-UHFFFAOYSA-N 323.327 3.023 30 40 DGEB COc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1Cl 7428337 PVHHEOMNISYWNL-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C/c1ccccc1F 12375274 OTPWRMABXLRQQF-LCYFTJDESA-N 312.256 3.078 30 40 DGEB COc1cc(C#N)ccc1OC(=O)Cc1c[nH]c2ccccc12 15988503 SAKAGPYCJFMPFP-UHFFFAOYSA-N 306.321 3.196 30 40 DGEB C=C(C)c1nc(C#N)c(N/N=C/c2cccc(OC)c2OC)o1 27562310 JCKQQSRQUJKGKM-GIJQJNRQSA-N 312.329 3.043 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(Br)s1 40232144 XMTYOVHLSBTMOB-QMMMGPOBSA-N 301.209 3.132 30 40 DGEB CC(C)c1noc([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122532 CDKRNPOCZLYNGZ-OAHLLOKOSA-N 324.384 3.084 30 40 DGEB Cc1ncsc1C(=O)/C=C/c1ccc(-n2cncn2)c(F)c1 48332359 JHNPDDRCTNFVQU-HWKANZROSA-N 314.345 3.067 30 40 DGEB N#Cc1cc(F)c(NCc2ccc(-n3cccn3)nc2)c(F)c1 58331459 RSOHMECAZYNANL-UHFFFAOYSA-N 311.295 3.029 30 40 DGEB C=CCCO[C@H](C)C(=O)N1CCC[C@@H](c2nc(CC)cs2)C1 72282170 QWTYABZTYOQNHE-ZIAGYGMSSA-N 322.474 3.393 30 40 DGEB CN1CC[C@H](Nc2ccc(C#N)cn2)[C@@H]1c1ccc(F)c(F)c1 95978624 RCEHBDNKBSKLPO-RDJZCZTQSA-N 314.339 3.089 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/[C@@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 100508254 DDAXDTFFFWBTPX-IYGQACPYSA-N 304.306 3.337 30 40 DGEB C=CCOc1ccc(C(=O)NCCOCc2ccccc2)cc1 177057486 VANSSFUUAREUNJ-UHFFFAOYSA-N 311.381 3.198 30 40 DGEB COc1cc(C#N)cc(Cl)c1OCc1ccc(C(=O)O)cc1 408537598 GDQUQFPNVJJZOO-UHFFFAOYSA-N 317.728 3.497 30 40 DGEB Ic1cccc(/C=N/N=C/c2ccco2)c1 1709347 GCVOZYRRIGGIHX-VOMDNODZSA-N 324.121 3.337 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2s1 2627742 MJSWLDZXUXTKHB-OAHLLOKOSA-N 319.455 3.443 30 40 DGEB CC(/C=C\c1ccc(N(C)C)cc1)=N/NC(=S)NCC(C)C 8615709 MTQDXMTUELVTJC-YALQINERSA-N 318.490 3.262 30 40 DGEB O=C1C(O)=C/C(=N\NC(=S)Nc2ccccc2)c2ccccc21 16489792 KYTGENLHBJRVOJ-XMHGGMMESA-N 323.377 3.016 30 40 DGEB O=[N+]([O-])c1ccc(/C=N\OCc2cccc([N+](=O)[O-])c2)cc1 16932357 YAPIGDWFNPNBAO-DHDCSXOGSA-N 301.258 3.054 30 40 DGEB C[C@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(F)cc1F 24216197 CQOBOUDHSSVDPI-NSHDSACASA-N 315.323 3.126 30 40 DGEB C=CCNc1nnc(SCc2noc(C(C)(C)C)n2)s1 28008191 HRMGOVGLWOZMBD-UHFFFAOYSA-N 311.436 3.109 30 40 DGEB N#Cc1cccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)c1 36318100 OTBGKFFXQDKQOA-LJQANCHMSA-N 313.360 3.473 30 40 DGEB C/C(=N\OCC(=O)NC1CCCCCC1)c1sc(C)nc1C 42116135 RINNGJUIABDVCN-XDHOZWIPSA-N 323.462 3.340 30 40 DGEB COCCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 48332349 HDHKCQOHQRAOSV-UHFFFAOYSA-N 308.333 3.174 30 40 DGEB O/C(CCc1cc(F)ccc1F)=N\c1nc(C(F)(F)F)n[nH]1 53797304 IKGLMJAXNWZCLY-UHFFFAOYSA-N 320.221 3.323 30 40 DGEB C=C(C)COc1cccc(NC(=O)N[C@@H]2CCO[C@@H](C)C2)c1 95982990 NFBOQIPOMYVBDW-DZGCQCFKSA-N 304.390 3.331 30 40 DGEB C[C@H](CO)[C@H](C)NC(=O)c1ccccc1Oc1ccccc1C#N 97047398 IJBQLUDYUBJOEG-KGLIPLIRSA-N 324.380 3.097 30 40 DGEB Cn1nc(C(F)(F)F)c(/C=N/O)c1Sc1ccccc1 100271486 NFNCDCCKXBHXQE-FRKPEAEDSA-N 301.293 3.398 30 40 DGEB CC[C@H](C)Sc1nc(N)c(C#N)c(COc2ccccc2)n1 223680516 HJMMFJLBSJTXNY-NSHDSACASA-N 314.414 3.400 30 40 DGEB CN(Cc1ccccc1)C(=O)[C@H](C#N)C(=O)c1ccoc1C1CC1 252496777 PRPUJXWTQVATAC-MRXNPFEDSA-N 322.364 3.138 30 40 DGEB Cc1nn(-c2cc(Br)ccc2Cl)c(N)c1C#N 604941589 PFSQUWVPJSIPLQ-UHFFFAOYSA-N 311.570 3.051 30 40 DGEB COc1ccccc1/N=C/[C@@H]1C(=O)N(c2ccccc2)N=C1C 18251569 JMBLLVQEBSRMMP-UZUMKDMXSA-N 307.353 3.436 30 40 DGEB C[C@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 4887116 QUXYZFGFQTUFKB-YAYVIYLRSA-N 318.457 3.096 30 40 DGEB C=CCSc1nnc(NC(=O)Cc2ccc(F)cc2)s1 7594428 RXDNYYIFXKCRJS-UHFFFAOYSA-N 309.391 3.137 30 40 DGEB CCn1nc(C)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1C 58194802 YYXSKBFRGQVZKT-LICLKQGHSA-N 300.362 3.054 30 40 DGEB Cc1nn(C)cc1C(=O)/C=C/c1c[nH]nc1-c1ccc(F)cc1 58183366 DPMAONAVKIOZDL-VMPITWQZSA-N 310.332 3.154 30 40 DGEB N#C[C@H](C(=O)COc1ccc(C(F)(F)F)cc1)c1ccccn1 49457456 KXHVLLKVMZZASH-ZDUSSCGKSA-N 320.270 3.356 30 40 DGEB CCOc1ccc2c(c1)O/C(=C\c1ccc(C(=O)OC)cc1)C2=O 5906379 FDVDWQDDRZCUKI-YVLHZVERSA-N 324.332 3.488 30 40 DGEB biogenic O=C1Nc2ccc(-c3ccccc3)cc2/C1=N\N1CCCCC1 95350807 SUNQYORUTIXZFV-UHFFFAOYSA-N 305.381 3.496 30 40 DGEB Cn1cc(C#N)cc1C(=O)O[C@H]1CCCC[C@@H]1C(F)(F)F 95409364 YNJOSAALJMKFBB-JQWIXIFHSA-N 300.280 3.175 30 40 DGEB N#CCCN(Cn1ccc(-c2ccccc2)n1)CC(F)(F)F 72312359 HORRBVVSWMYJKN-UHFFFAOYSA-N 308.307 3.286 30 40 DGEB CC(C)(C)n1nc(OCc2ccc(Cl)cc2)c(C#N)c1N 225835485 AZQJLRHQVJYRCE-UHFFFAOYSA-N 304.781 3.324 30 40 DGEB N#Cc1ccc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)cc1 197838992 JPJQIOPANBEJER-UHFFFAOYSA-N 307.265 3.465 30 40 DGEB N#Cc1nn(-c2ccccc2)nc1N1CC[C@H](c2ccccc2)C1 256045858 BIWSDVDIPLQQMD-INIZCTEOSA-N 315.380 3.133 30 40 DGEB C[C@@H]1CN/C(=N/c2ccc(/N=C3/NC[C@@H](C)S3)cc2)S1 16609631 ZREQRVRTOGQDSB-NXEZZACHSA-N 306.460 3.111 30 40 DGEB Cc1ccsc1C(=O)/C=C1\NCCc2cc3c(cc21)OCO3 5353000 RMHFORDGUZAULD-JYRVWZFOSA-N 313.378 3.155 30 40 DGEB C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21 521599 AMLPRIYOXKCPCV-UHFFFAOYSA-N 324.384 3.166 30 40 DGEB S=C(NCc1ccccc1)N/N=C/c1ccc(Cl)cc1 3222670 UWVBEHPXTIIOKK-WOJGMQOQSA-N 303.818 3.338 30 40 DGEB Cc1cccc(C2=NOC(=O)/C2=C\c2ccc(N(C)C)cc2)c1 5659556 IJLVPBNOFILSIL-ATVHPVEESA-N 306.365 3.406 30 40 DGEB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(C#N)c1 6789773 ZWMPLYHJGNNPEP-UHFFFAOYSA-N 307.378 3.440 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(C(=O)O)cc1 8719320 RZUJSMXGUFBZAT-MRXNPFEDSA-N 308.337 3.137 30 40 DGEB Cc1sc(NC(=O)CC2(C(=O)O)CCCC2)c(C#N)c1C 16482432 RCSNTOWZEVUBEM-UHFFFAOYSA-N 306.387 3.210 30 40 DGEB C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 95869828 RRDCSHFAYROYMG-AWEZNQCLSA-N 305.374 3.199 30 40 DGEB CCC[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc2cnccc12 96441973 YRNFMTCSNNEUCL-LLVKDONJSA-N 306.387 3.316 30 40 DGEB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)CO/N=C/c2ccccc2)C1 100626566 DDURFEKSWQNSGA-HQXKPXELSA-N 314.429 3.464 30 40 DGEB Cc1c(C(=O)Nc2cccnc2)oc2c1/C(=N\O)CC(C)(C)C2 100931483 YKHSNDAFMYDBPO-NDENLUEZSA-N 313.357 3.386 30 40 DGEB CC1(C)OB(c2cc(Cl)c(C=O)c(Cl)c2)OC1(C)C 198044115 XAFTYKFVAAQMSD-UHFFFAOYSA-N 300.978 3.105 30 40 DGEB C=CCCCN(C)C(=O)NC1CCN(CC2CCCC2)CC1 76953658 CHHPUMDPVODJKK-UHFFFAOYSA-N 307.482 3.249 30 40 DGEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2O)c1C 3512582 SYQPNRXVAWNHCI-UHFFFAOYSA-N 313.353 3.036 30 40 DGEB Cc1cc(NC(=O)[C@H](C)SCc2cccc(C#N)c2)no1 12569042 RMMUTBHUVJXMCY-NSHDSACASA-N 301.371 3.115 30 40 DGEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Cl)c1 20637756 ZWXTXCGBMKTOIR-IUODEOHRSA-N 322.755 3.371 30 40 DGEB COC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1F 95417046 WCJOTKPWZQDYQD-UHFFFAOYSA-N 304.321 3.025 30 40 DGEB N#CCSc1ccccc1NC(=O)CNc1ccccc1F 12947084 OGHMIVHVVAPALT-UHFFFAOYSA-N 315.373 3.492 30 40 DGEB C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(N(C)C)cc1 4117250 ZNQJYLXCHYRDNX-XDHOZWIPSA-N 309.417 3.334 30 40 DGEB O=C(O)C(C(=O)[C@@H]1C[C@@H]1c1ccccc1)=C1SCCS1 6940036 ZHNGWBFWEMYEET-GHMZBOCLSA-N 306.408 3.135 30 40 DGEB CO/N=C/c1csc(N(C(C)=O)c2cccc(Cl)c2)n1 17696804 CUIKKEMGDHVFRS-VIZOYTHASA-N 309.778 3.461 30 40 DGEB COc1cc(C(=O)NC(C)(C)C#N)cc(Cl)c1OCC(C)C 75572682 KLHQZODOIZBZMA-UHFFFAOYSA-N 324.808 3.415 30 40 DGEB CN(CCC#N)C(=O)CCN1CCC[C@H]1c1cccc(Cl)c1 92794406 DEBJFVROIQBANX-INIZCTEOSA-N 319.836 3.239 30 40 DGEB N#CCSc1ccccc1C(=O)NCCc1ccccc1F 27379663 CSKORCNKCGGYDQ-UHFFFAOYSA-N 314.385 3.414 30 40 DGEB COC(C)(C)C[C@H](C)NC(=O)N[C@@H](C)c1ccc(C#N)cc1 76069682 DJSSABHOULKMHC-STQMWFEESA-N 303.406 3.122 30 40 DGEB Cc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1Cl 459575 LLKWPDAMBZZWGD-DJKKODMXSA-N 302.761 3.263 30 40 DGEB N#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2F)c1 6509566 CAPOOJOIXLFNLN-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1 20885909 WVVFLKJRWPQJCJ-SFHVURJKSA-N 322.364 3.368 30 40 DGEB CC1CCN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 544640 XRQCIWBPXJYKHI-UHFFFAOYSA-N 312.329 3.358 30 40 DGEB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccccc2C#N)c1 505920 AFWQRJVVODCCFN-UHFFFAOYSA-N 309.394 3.302 30 40 DGEB COc1ccc(S[C@@H]2CCCC[C@@H]2OS(C)(=O)=O)cc1 1725377 YWEAYMFJVHGMNQ-UONOGXRCSA-N 316.444 3.075 30 40 DGEB C#CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(C)C 12951892 PHMCCFMFCIVIGS-UHFFFAOYSA-N 301.777 3.012 30 40 DGEB CCN(Cc1noc(C(C)C)n1)Cc1ccc(C#N)cc1F 53609677 GBUFZNJYGTXFPB-UHFFFAOYSA-N 302.353 3.226 30 40 DGEB C#Cc1cccc(N[C@@H](C(=O)N2CCCC2)c2ccccc2)c1 57815769 XVBXGHAJCABGRV-LJQANCHMSA-N 304.393 3.444 30 40 DGEB CCCCCCCNC(=O)C(=O)Nc1ccccc1OCC 103752225 AJFBNFZZSXIVHN-UHFFFAOYSA-N 306.406 3.110 30 40 DGEB CCCOc1c(C)cc(I)cc1C#N 225287280 SXZSLEIPHWDQEI-UHFFFAOYSA-N 301.127 3.260 30 40 DGEB CC1=C2C(=O)C[C@H](c3ccccc3O)CC2=N[C@H]2CCCC[C@@H]2N1 227104569 YKZNHYZHWXQTTH-KBMXLJTQSA-N 324.424 3.468 30 40 DGEB N#Cc1ccc2c(c1)CCCN2C(=O)c1cc2c(s1)CCOC2 297886380 VMIDLHZFQUDHQJ-UHFFFAOYSA-N 324.405 3.285 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(C(F)(F)F)cc1 409102821 WDQGXKDPIXENLI-QGMBQPNBSA-N 310.235 3.455 30 40 DGEB COc1ccccc1C(=O)N1CCC[C@]1(C#N)c1ccccc1 285988 BCGIQAFZBGYUFU-IBGZPJMESA-N 306.365 3.350 30 40 DGEB C(#CCN1CCCCC1)COCCCOCc1ccccc1 2311161 DWCBATBWYXLYPH-UHFFFAOYSA-N 301.430 3.099 30 40 DGEB CCCCNC(=S)N(C)/N=C/c1ccc(OC(F)F)cc1 3311411 ZEXTWADWYKEVLY-VCHYOVAHSA-N 315.389 3.228 30 40 DGEB N#Cc1ccccc1OCC(=O)c1ccc(OC(F)F)cc1 3312164 NANYMNSNFVJGHE-UHFFFAOYSA-N 303.264 3.421 30 40 DGEB O=C1C(Br)=C(Br)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 4114108 YIZZTIIEXUPTQR-XZBKPIIZSA-N 303.981 3.009 30 40 DGEB O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])cc1 5944615 NLUHXAWUOSUWFX-FNORWQNLSA-N 304.283 3.461 30 40 DGEB C[C@H]1CN/C(=N/c2ccc(/N=C3/NC[C@@H](C)S3)cc2)S1 17241948 ZREQRVRTOGQDSB-AOOOYVTPSA-N 306.460 3.111 30 40 DGEB N#CCOc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 23150675 HQLQORWBJRGTEC-UHFFFAOYSA-N 300.745 3.424 30 40 DGEB COc1ccc(O)c(C(=O)/C=C\c2ccc3c(c2)OCCO3)c1 33374032 UMZBYPJNUUPJQM-DJWKRKHSSA-N 312.321 3.068 30 40 DGEB COc1ccc(NC(=O)CCN(C)Cc2cccc(C#N)c2)cc1 55901778 WPWGKCFGPANEOA-UHFFFAOYSA-N 323.396 3.027 30 40 DGEB N#C[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1ccc(F)cc1F 68419212 XGLLONLIRIOZNL-MRXNPFEDSA-N 311.291 3.441 30 40 DGEB CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)c(OCC)c1 408930319 VJBHYAQWJXWUDK-WNBKNDGGSA-N 320.414 3.016 30 40 DGEB C=CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C2=O 3141072 UFILLUVXBWDVGH-UHFFFAOYSA-N 321.332 3.138 30 40 DGEB S=C(N/N=C/c1ccccc1Cl)N[C@H]1C[C@H]2CC[C@@H]1C2 4365320 LLPFHMYRJNWXKX-QHDBROPISA-N 307.850 3.327 30 40 DGEB O/N=C(\C[C@H](c1ccccc1)N1CCOCC1)c1ccccc1 6575556 CLBRIJPWPBXYOT-LFVOPCPISA-N 310.397 3.329 30 40 DGEB C=CCn1c(S[C@@H]2CCCC2=O)nnc1-c1ccc(F)cc1 8345122 BWIJXEJTXXABIW-CQSZACIVSA-N 317.389 3.484 30 40 DGEB COc1ccc(C)cc1NC(=O)[C@@H](C)Oc1ccccc1C#N 8704347 OEGUAIHNENSWFN-CYBMUJFWSA-N 310.353 3.281 30 40 DGEB CC(C)(C#CCN1CCCC[C@@H]1c1cccnc1)OCCC#N 12342069 SFMQKOYHBQZMFL-GOSISDBHSA-N 311.429 3.321 30 40 DGEB biogenic C#Cc1cccc(NC(=O)N[C@@H](C)c2ccc3c(c2)CC(=O)N3)c1 47154122 DZTVFUTZKHQCGG-LBPRGKRZSA-N 319.364 3.045 30 40 DGEB Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1CCCC3)OCO2 53278222 DSDVOHQFVLVJDR-UHFFFAOYSA-N 307.353 3.118 30 40 DGEB Cc1cccc2nc(C(=O)[C@@H](C#N)c3nc4ccccc4o3)cn12 73977022 SYDGIHRTIYBFLL-GFCCVEGCSA-N 316.320 3.274 30 40 DGEB S=C(N/N=C/c1ccccc1Cl)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100212681 LLPFHMYRJNWXKX-MMWOWLSFSA-N 307.850 3.327 30 40 DGEB C[C@H](CC#N)Sc1ccccc1NC(=O)Nc1ccn(C)n1 160031112 AAAVOJPQYPRRMX-LLVKDONJSA-N 315.402 3.458 30 40 DGEB C#CCOC(=O)c1ccc2oc(-c3cccc(OC)c3)nc2c1 216794012 MKKKZMFXIWWJTP-UHFFFAOYSA-N 307.305 3.293 30 40 DGEB O=C(O)c1ccc(Cl)c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1 408962379 HWWMJJHNIUVHJT-FRKPEAEDSA-N 320.688 3.403 30 40 DGEB CC[C@H]1c2cc(F)c(F)cc2CCN1c1cc(C#N)ncn1 521396625 CVMLERNWVAJNCY-HNNXBMFYSA-N 300.312 3.140 30 40 DGEB CCCCCCCCCCCC1[C@H](C#N)C(=O)NC(=O)[C@H]1C#N 1573102 FGDADJYVAJLZLT-HOTGVXAUSA-N 317.433 3.459 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nc2sc(CC)cc2c1=O 3396113 FEMKGXRDOQESOZ-VIFPVBQESA-N 305.428 3.211 30 40 DGEB Ic1ccc(/C=N\N=C/c2ccco2)cc1 8637398 CVWNSAVIRMTBTK-SFGFDRCGSA-N 324.121 3.337 30 40 DGEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 9262149 MBVDVFVPZGCJRL-WFASDCNBSA-N 322.755 3.371 30 40 DGEB COC(=O)[C@@H](N[C@H]1CCc2c(F)cccc21)c1cccc(C#N)c1 83030740 XZSHZOAKVFDNAP-ROUUACIJSA-N 324.355 3.189 30 40 DGEB N#C[C@@H](C(=O)CCCc1cccs1)C(=O)Nc1ccccc1 103504260 UEVBHWWKXVEHMN-HNNXBMFYSA-N 312.394 3.418 30 40 DGEB CCCCCCCCCCCCC1C(=O)NC(=S)NC1=O 104101754 MDXQRMWWPYCMJE-UHFFFAOYSA-N 312.479 3.445 30 40 DGEB N#Cc1ccc(C2=CCN(C(=O)c3c(O)cccc3F)CC2)cc1 390835836 ZKEXIVZOGOLKEZ-UHFFFAOYSA-N 322.339 3.332 30 40 DGEB COC(=O)c1cc(CNc2cccc(F)c2C#N)ccc1OC 7906492 ULRBHQCNABWLFM-UHFFFAOYSA-N 314.316 3.105 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)COc1cc(Cl)ccc1Cl 8711825 KPCBYFXZTYZIOJ-AWEZNQCLSA-N 315.200 3.427 30 40 DGEB COc1ccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)cc1 13207071 RDMDYYFRMJXGLU-UHFFFAOYSA-N 302.337 3.273 30 40 DGEB Cc1cccc(CCNC(=O)N(C)Cc2cccc(C#N)c2)c1 65620556 ZZIYGLSNXOTJHH-UHFFFAOYSA-N 307.397 3.251 30 40 DGEB Cc1cc(N(C)[C@H](C)CC#N)n2c(nc3ccccc32)c1C#N 80760262 HULVDYUPRRNELN-CYBMUJFWSA-N 303.369 3.406 30 40 DGEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cccs1)C2 96056880 ITEMVUHEZLHWGI-IAGOWNOFSA-N 307.459 3.322 30 40 DGEB O=C1C(Cl)=C(NCc2ccccc2)C(=O)c2c(O)cccc21 100252705 FEBHGRPKEWHHBM-UHFFFAOYSA-N 313.740 3.011 30 40 DGEB N#C[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(F)(F)F)C1 953067566 BWFGULIBAJQCBN-QWHCGFSZSA-N 312.291 3.490 30 40 DGEB O=C(ON(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 1009714 IPQDIWVUZZCIAU-UHFFFAOYSA-N 318.129 3.008 30 40 DGEB COc1cc(OC)cc(C(=O)c2c(C)c(C#N)c3ccccn23)c1 3198077 SIEKTWDEQRHVBN-UHFFFAOYSA-N 320.348 3.368 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(F)cc2)c([N+](=O)[O-])c1 5513122 WELVTVZWNPRATB-OVCLIPMQSA-N 304.237 3.088 30 40 DGEB in-vitro COc1ccc(OC)c(/C=C2\Oc3cc(OC)ccc3C2=O)c1 12858183 GQYHZCFEOMREFE-MFOYZWKCSA-N 312.321 3.329 30 40 DGEB biogenic CC1=C(C)C[C@@H](C(=O)Nc2sccc2C#N)[C@H](C(=O)O)C1 17031056 POGWQBTURVPANA-VXGBXAGGSA-N 304.371 3.005 30 40 DGEB COc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1OC 45382570 HHHZGADFXAJJPG-GFCCVEGCSA-N 310.353 3.066 30 40 DGEB COC(=O)c1ccccc1NC(=O)N(C)Cc1ccc(C#N)cc1 46062299 MYSYIBIKFYDHOS-UHFFFAOYSA-N 323.352 3.009 30 40 DGEB Cc1ccccc1-n1ncc(C(=O)N(CCC#N)C(C)C)c1C 69416418 JHUHFKJIDZIVLZ-UHFFFAOYSA-N 310.401 3.253 30 40 DGEB CC[C@H](C(=O)OC)N(C(=O)c1ccc(C#N)cc1)c1ccccc1 69708910 UCWVRCFSFJBNJY-QGZVFWFLSA-N 322.364 3.157 30 40 DGEB N#CCCN(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O 81517693 XTGITCHHAWCTPP-UHFFFAOYSA-N 307.353 3.037 30 40 DGEB C[S@@](=O)Cc1cccc(NCc2ccc(F)c(C#N)c2)c1 95990861 RLFMHGRHBPRSOW-NRFANRHFSA-N 302.374 3.188 30 40 DGEB C#CCOc1ccc(NC(=O)NC[C@H](C)c2nccs2)cc1 97113262 JDXXCKPWSNXQHI-LBPRGKRZSA-N 315.398 3.080 30 40 DGEB C#CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1CC=C 408820413 VZPWNBQAMMNGPW-PTNGSMBKSA-N 313.378 3.093 30 40 DGEB O=C(O)c1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 409107927 YERNQKPSDZMAEN-FRKPEAEDSA-N 320.688 3.403 30 40 DGEB N#Cc1cccnc1N1CCC[C@@H](c2c[nH]c3ncccc23)C1 585132671 KMHHWTBWCLQNEL-CQSZACIVSA-N 303.369 3.214 30 40 DGEB N#Cc1ccc(Oc2ccc(I)cn2)cc1 685937263 FEOSSSGGUGXQQG-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB C=CCSc1nnc(NC(=O)[C@@H](C)Oc2ccccc2)s1 7594515 MNBAZNQTCHBMOS-SNVBAGLBSA-N 321.427 3.222 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1ccc(C#N)cc1F 11296315 QEXZPYJRHKZECN-LBPRGKRZSA-N 324.311 3.080 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc(F)ccc1F 12600466 PKYAMGUXMWYDKU-JTQLQIEISA-N 302.280 3.242 30 40 DGEB CN(C)c1ccc(C=C2/C(=N\O)c3ccccc3/C2=N\O)cc1 17024327 XBVIKXVKRQGMRM-KBIUFABHSA-N 307.353 3.206 30 40 DGEB CC(C)c1ccc(/C=N/Nc2nc(=O)c(C(C)(C)C)n[nH]2)cc1 27525671 ZCZHLUQHMRXSJN-VCHYOVAHSA-N 313.405 3.032 30 40 DGEB C=CCc1cc(/C=C/C(=O)c2cnn(CC)c2)cc(OC)c1O 57789388 CWQGGRMFGSRPLY-BQYQJAHWSA-N 312.369 3.242 30 40 DGEB C[C@@H](Oc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)C(=O)O 58232470 ONMHDMBCHOPUKG-LLVKDONJSA-N 322.316 3.001 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc3c(c2)CCC(=O)N3)ccc1O 65589755 KAXOODAZHKRQSR-FARCUNLSSA-N 323.348 3.182 30 40 DGEB CC(C)C[C@@H](C#N)NC(=O)c1cccc(OCc2cccnc2)c1 69563484 PUSOIVNNEZXJRJ-KRWDZBQOSA-N 323.396 3.329 30 40 DGEB Cc1cc(C)n(-c2ccc(C(=O)N(CCC#N)C(C)C)cc2)n1 71185230 MQIAHPCARJEIFD-UHFFFAOYSA-N 310.401 3.253 30 40 DGEB C=CCNc1nnc(SCc2noc(-c3ccoc3)n2)s1 71186115 IGSVKFMKQRZFDQ-UHFFFAOYSA-N 321.387 3.071 30 40 DGEB N#CC1(C(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)CCCC1 71821368 SHHXDSFUFSFMKM-HNNXBMFYSA-N 318.804 3.324 30 40 DGEB O=C(NCC#Cc1ccccn1)[C@@H]1C[C@@H]1c1ccccc1Cl 95971840 GWRMCJIJISERFD-HZPDHXFCSA-N 310.784 3.006 30 40 DGEB N#C[C@@H](C(=O)c1ccc(OC2CCOCC2)cc1)c1ccccn1 96441824 QWWCJFPZPXHEQS-QGZVFWFLSA-N 322.364 3.129 30 40 DGEB CC(C)C(=O)[C@H](C(=O)Nc1ccccc1)[C@H](C=O)c1ccccc1 114367556 PUVFTZPTKHFDCC-QZTJIDSGSA-N 323.392 3.449 30 40 DGEB C=CCN(C)C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1 156807202 MAKYCKYGZCEAHF-UHFFFAOYSA-N 315.417 3.208 30 40 DGEB N#C[C@H]1[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 218056842 IEIZTNIIQRYPAC-OWCLPIDISA-N 317.797 3.419 30 40 DGEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 226257632 ZOGHVABRLMWBSD-RMKNXTFCSA-N 311.293 3.353 30 40 DGEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(F)cc1 409237971 JPYQNCKVQHYCAV-DEDYPNTBSA-N 314.360 3.422 30 40 DGEB COc1cc(/C=N/N=C/c2ccco2)cc(Br)c1O 1709363 WGJYXHAHVQLZRV-BGPOSVGRSA-N 323.146 3.209 30 40 DGEB C=C1[C@@H]2C[C@@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C 3852081 CTPRTHUOQXVXOZ-CWRNSKLLSA-N 305.443 3.264 30 40 DGEB CC/C(=N/Nc1cccc(Cl)c1)c1cnnc(SC)n1 4649438 YPGZJLDDQRVHMW-WQRHYEAKSA-N 307.810 3.473 30 40 DGEB Cc1ccc(CN/C(=N\c2ccccc2)N2CCN(C)CC2)cc1 5541076 FHENVOUBMZMQCP-UHFFFAOYSA-N 322.456 3.020 30 40 DGEB N#Cc1cnc(SCc2ccccc2C(F)(F)F)nc1N 9119210 MOPSXISKSXFMRH-UHFFFAOYSA-N 310.304 3.242 30 40 DGEB Cc1ccc(/C=N\NC(=S)N/N=C/c2ccc(C)cc2)cc1 33653892 GEJMKYNOHKAKSB-VHVWWYSBSA-N 310.426 3.136 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Nc1cccc2c1CCCC2 40005446 VVPAIWVIXZNMPS-IFXJQAMLSA-N 313.445 3.420 30 40 DGEB CCc1ccsc1/C(O)=N/S(=O)(=O)C1CCCCC1 49513976 IQUMJGZZDDJPCB-UHFFFAOYSA-N 301.433 3.278 30 40 DGEB C[C@H](NC(=O)c1cccc(C#N)c1)c1nc(-c2ccccc2)c[nH]1 58218969 WLYDVEXVFRJHIT-ZDUSSCGKSA-N 316.364 3.439 30 40 DGEB Cc1nccn1CCCC(=O)N(CCC#N)c1ccc(F)cc1 75136863 MXAJBZWSUJVLMD-UHFFFAOYSA-N 314.364 3.058 30 40 DGEB CC1(C)OB(c2cccc(C(=O)Nc3ccccc3)c2)OC1(C)C 202509092 KANGHEZSXJSOCV-UHFFFAOYSA-N 323.201 3.238 30 40 DGEB COc1cc2c(cc1/C=N/c1cccc([N+](=O)[O-])c1)OCO2 409094229 CJEHGHZXGLGKIC-LZYBPNLTSA-N 300.270 3.083 30 40 DGEB CC1(C)Cc2c(c(N3CCOCC3)[nH]c(=S)c2C#N)CS1 55397 YNXHIKKBLQSDQN-UHFFFAOYSA-N 321.471 3.020 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccccc2F)[C@H]1c1ccccc1 1438425 VBKJDUHNKDSDJI-INIZCTEOSA-N 311.312 3.315 30 40 DGEB COc1ccc([C@H]2C=C(c3cccs3)NC(=O)[C@@H]2C#N)cc1 1506310 VMRNHRZFIMVQOH-ZIAGYGMSSA-N 310.378 3.151 30 40 DGEB CN1CCN(c2oc(-c3ccc(C(C)(C)C)cc3)nc2C#N)CC1 5163394 DKJNVJPWXKTMRK-UHFFFAOYSA-N 324.428 3.263 30 40 DGEB Cc1nnc(S)n1/N=C/c1ccccc1OCc1ccccc1 5410210 QEMCJWCBAZGMAS-WOJGMQOQSA-N 324.409 3.336 30 40 DGEB C=CCOc1ccccc1NC(=O)c1cccc(C(=O)OC)c1 10292093 VHTHMQTZPRNJTF-UHFFFAOYSA-N 311.337 3.290 30 40 DGEB O=C(/C=C\c1ccc2c(c1)OCO2)/C=C\c1ccc2c(c1)OCO2 13377961 UHDVKUQJNWLHLT-IOBHVTPZSA-N 322.316 3.440 30 40 DGEB COc1cc(OC)cc(C(=O)Sc2nc(C)ccc2C#N)c1 16768231 DESDEVNAGHANAJ-UHFFFAOYSA-N 314.366 3.211 30 40 DGEB C=CCn1nnnc1S[C@@H](C)c1ncc(-c2ccccc2)o1 69919719 KSIFWWRSNHOKER-NSHDSACASA-N 313.386 3.367 30 40 DGEB CC1CCC(Oc2cc(CNc3nccnc3C#N)ccn2)CC1 72945648 BJIATXZIOPMQPQ-UHFFFAOYSA-N 323.400 3.313 30 40 DGEB CC(C)c1nc([C@@H]2CCCN2c2ncc(C#N)cc2Cl)no1 75612664 ORDZUSUHYAAJCF-LBPRGKRZSA-N 317.780 3.455 30 40 DGEB CCOC(=O)N1CCC(Nc2ccc3cc(C#N)ccc3n2)CC1 92886077 KLPZLDHWYBNJTM-UHFFFAOYSA-N 324.384 3.139 30 40 DGEB C[C@H](Cc1ccc(O)cc1)N(C)C(=O)NCC#Cc1ccccc1 95436838 NCEQHBQQJHSENL-MRXNPFEDSA-N 322.408 3.016 30 40 DGEB C=CCn1/c(=N/C(=O)C(C)(C)C)sc2cccc(OC)c21 100909770 UOKQZOVWLKQPHU-ICFOKQHNSA-N 304.415 3.371 30 40 DGEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225822646 SRWKXYSAQCLYDI-QGZVFWFLSA-N 318.373 3.017 30 40 DGEB COc1ccc(/C=N/Oc2ncnc3ccccc23)cc1OC 38041 COEAGHWVEOCKAL-KEBDBYFISA-N 309.325 3.060 30 40 DGEB COC(=O)c1cnc([C@@H](C#N)c2cccn2C)c2ccccc12 1388458 QHLALUDMSJJJFY-AWEZNQCLSA-N 305.337 3.015 30 40 DGEB CC(=O)n1cc([C@H]2CC(=O)OC3=C2C(=O)CCC3)c2ccccc21 1730251 YBEIHFUCCQYORE-CYBMUJFWSA-N 323.348 3.339 30 40 DGEB COc1cccc(/C=C/C(=O)OCc2ccc(C#N)cc2)c1OC 3239722 MJGGFRYLYAMYDX-ZHACJKMWSA-N 323.348 3.332 30 40 DGEB Cc1ccc([C@H](C)NC(=O)COc2cccc(C#N)c2)cc1C 6400834 OQWDDUUVHJGEIB-HNNXBMFYSA-N 308.381 3.431 30 40 DGEB Cn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccc(F)cc1 7199417 MOFBMDXEVWHAOL-LLVKDONJSA-N 315.377 3.157 30 40 DGEB COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC#N 12469429 YVYBKFSFBHOVHK-UVTDQMKNSA-N 306.321 3.090 30 40 DGEB Cc1nc2cc(N[C@H](C)C(=O)Nc3ccccc3C#N)ccc2o1 12553023 ALSYMYYZPMOJDB-LLVKDONJSA-N 320.352 3.447 30 40 DGEB Cc1nc(-c2ccc(Oc3nnc(C)c(C)c3C#N)cc2)no1 32908942 BBBSZXVMWNYXJM-UHFFFAOYSA-N 307.313 3.116 30 40 DGEB N#Cc1cnn(-c2ccc(NC(=O)CC3CCCCC3)cc2)c1N 32922897 JRDLRQOYQYXPLI-UHFFFAOYSA-N 323.400 3.235 30 40 DGEB Cc1ccc(CN(C)C(=O)NCC#Cc2ccccc2)c(C)c1 40071267 PUAFSYYNXFNDLU-UHFFFAOYSA-N 306.409 3.497 30 40 DGEB CN(CC(=O)Nc1c(C#N)oc2ccccc12)Cc1ccccc1 44875120 HASWGOZJJYOQEG-UHFFFAOYSA-N 319.364 3.375 30 40 DGEB C=CCOC(=O)c1ccc(OCc2cccnc2)c(OCC)c1 73089676 PMHMUWLORZLKDT-UHFFFAOYSA-N 313.353 3.402 30 40 DGEB CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)N[C@]2(C#N)CCSC2)cc1 76984963 BJORRDNSKICRLQ-BQFCYCMXSA-N 314.454 3.429 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N\c3cccc(O)c3)oc12 101160225 WAOVDDALWOLVSW-XUTLUUPISA-N 320.348 3.198 30 40 DGEB O=C1Nc2ccccc2/C1=N\N=C1\C[C@@H](c2ccccc2)N=N1 102705602 HNZTTYJZAZQGLY-MYVXHDQYSA-N 303.325 3.339 30 40 DGEB C[C@]12CCC(=O)C[C@@H]1CC[C@]13O[C@]14CCC(=O)[C@@]4(C)CC[C@@H]23 253617194 BHQJFNUBWUVGTQ-ONCFNHABSA-N 302.414 3.443 30 40 DGEB C/N=C1\S/C(=C\c2ccc(N3CCCC3)cc2C)C(=O)N1C 408962567 ZFYBVOXZKAOCFE-NPAMKKHASA-N 315.442 3.127 30 40 DGEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl 409103605 AOQOLYCEOOKAOH-LZYBPNLTSA-N 306.709 3.098 30 40 DGEB Oc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1 409147081 MHMFTQWPLQRBIQ-XDHOZWIPSA-N 300.333 3.119 30 40 DGEB CCOC(=O)[C@H](C#N)c1cccc(Cl)c1Br 1776010786 KVSLDYXHOHYVKG-MRVPVSSYSA-N 302.555 3.273 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)cc1 45271 DPXSCASCDWIKEX-CBEXDCQMSA-N 320.458 3.476 30 40 DGEB CCN(CC)C(=O)c1sc(NC(=O)CC(C)C)c(C#N)c1C 6046263 SHPZRRZVYUKLAE-UHFFFAOYSA-N 321.446 3.395 30 40 DGEB COc1ccc2c(c1)C=C(C=C1C(=O)c3ccccc3C1=O)CO2 6647237 PYRJJQDBXOADKU-UHFFFAOYSA-N 318.328 3.477 30 40 DGEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccn1 8686806 FIXUWYIAHRZSKG-UHFFFAOYSA-N 305.422 3.277 30 40 DGEB N#Cc1ccc(CNc2ccccc2N2CCCC2=O)c(F)c1 11618346 LBJZENLKOLZDCR-UHFFFAOYSA-N 309.344 3.436 30 40 DGEB COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cccc(F)c1 13602222 QWCXLQXELPZPPC-XDJHFCHBSA-N 315.300 3.178 30 40 DGEB C=CCNS(=O)(=O)c1ccc(OCCCC)c(C(C)C)c1 36638829 IUIBJCWQNHZWMY-UHFFFAOYSA-N 311.447 3.453 30 40 DGEB N#Cc1cc2cc3ccccc3nc2n2c(=O)c3ccccc3nc12 37868920 DXEUAXXJWOWKAV-UHFFFAOYSA-N 322.327 3.421 30 40 DGEB CCn1nc(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])c(O)c2)c1C 71853621 NGMKCTMPBNVCCP-SOFGYWHQSA-N 315.329 3.030 30 40 DGEB C#CC[C@@H](CC)NC(=O)Nc1nc(-c2ccccc2)ns1 75491725 YPUVVLZZZUCZRG-GFCCVEGCSA-N 300.387 3.129 30 40 DGEB N#Cc1cccc(NC(=O)NCc2cccc(N3CC=CC3)c2)c1 101225363 VBJHETKLYYSYOX-UHFFFAOYSA-N 318.380 3.256 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc2ncccc12 105021970 LDSGSGYFAJYAPB-SDNWHVSQSA-N 316.316 3.333 30 40 DGEB C=CCOc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 225401154 GILXSAQWJMCESI-UHFFFAOYSA-N 311.337 3.275 30 40 DGEB COc1ccc(C[n+]2ccc3ccccc3c2C#N)cc1OC 1578100 IRFVDAJXNRVXKO-UHFFFAOYSA-N 305.357 3.064 30 40 DGEB CC[C@@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C#N)C1 2742249 QFSMZTFWDATMLH-SNVBAGLBSA-N 312.398 3.177 30 40 DGEB CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc(C)cc1 5000367 BOBPAEXHKRZGBU-UHFFFAOYSA-N 310.401 3.254 30 40 DGEB N#C[C@@H]1C[C@H](C(=O)c2ccccc2)N2N=Cc3ccccc3[C@@H]12 5120413 KSMJKRXSNQNEPZ-CGTJXYLNSA-N 301.349 3.172 30 40 DGEB CCC/C(=N/NC(=S)N1CCCCCC1)c1ccccn1 5781365 YKFJXGTVWCAWFZ-SDXDJHTJSA-N 304.463 3.336 30 40 DGEB C[C@H]1C[C@H](C)CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 13042169 FKKIZTIWKYSTHI-RYUDHWBXSA-N 305.809 3.128 30 40 DGEB C#CC(CC)(CC)NC(=S)Nc1sc(C)cc1C(=O)OC 17066513 ZGUKAZHEMBELBY-UHFFFAOYSA-N 324.471 3.322 30 40 DGEB O=C(O)C(=O)/C(=C/c1ccccc1)c1ccc2ccccc2n1 32642007 GVOXCUPVDMSYQW-NTCAYCPXSA-N 303.317 3.429 30 40 DGEB N#CC1(C#N)[C@@H]2C(c3ccccc3)=C[C@@H]3C=C[C@H]([C@H]23)C1(C#N)C#N 45070558 LROHCOGHINRPMC-DZOHQFGASA-N 308.344 3.199 30 40 DGEB C#Cc1cccc(NCc2nc(-c3cccc(OC)c3)no2)c1 65610394 HGCWLWMKAGKDBX-UHFFFAOYSA-N 305.337 3.339 30 40 DGEB N#Cc1cc(F)ccc1CN(Cc1nccn1C(F)F)C1CC1 69599883 BMUZOLGKKODQEX-UHFFFAOYSA-N 320.318 3.454 30 40 DGEB N#C[C@@H](NC(=O)CC1(O)CCCCC1)c1ccccc1Cl 73647776 OFJUSJIBFUHBSE-CQSZACIVSA-N 306.793 3.106 30 40 DGEB CCn1cc(C(=O)N[C@@H](C#N)c2cc(Cl)cc(Cl)c2)cn1 95397189 ACGJJUYHHSIEBN-ZDUSSCGKSA-N 323.183 3.204 30 40 DGEB Cn1ncc2c1CC/C(=C/c1cccc(OCCCC#N)c1)C2=O 96189875 OIZVJZJPOAUJCF-PTNGSMBKSA-N 321.380 3.315 30 40 DGEB CCc1nnc(S)n1/N=C(\C)c1ccc2ccccc2c1O 104682079 IOTMUVQUTGMFQU-VXLYETTFSA-N 312.398 3.260 30 40 DGEB N#CCc1ccc(I)c(Br)c1 141312160 LOKKPMLGXHPGSB-UHFFFAOYSA-N 321.943 3.120 30 40 DGEB N#C[C@@H](C(=O)c1cccn1Cc1cccs1)c1ccccn1 194172668 NWPJATKLLSGCQI-CQSZACIVSA-N 307.378 3.483 30 40 DGEB CCCCCCCNC(=O)/C(=C/c1ccccc1)NC(C)=O 3141705 KTWWMSYSBIGZQL-VKAVYKQESA-N 302.418 3.250 30 40 DGEB CCc1ccc(NC(=O)[C@@H](C#N)Cc2ccc(O)c(OC)c2)cc1 6225334 GWMKSBPFPZLRQB-OAHLLOKOSA-N 324.380 3.284 30 40 DGEB Cc1c(C(=O)/C=C/c2cc(Br)ccc2O)cnn1C 6921742 NLRCCVSZZRZKCJ-HWKANZROSA-N 321.174 3.093 30 40 DGEB CN1c2ccc([N+](=O)[O-])cc2CC(C#N)(C#N)C12CCCCC2 7737581 HZPVSXYEBWEVTA-UHFFFAOYSA-N 310.357 3.324 30 40 DGEB N#Cc1cccc(OCC(=O)N[C@H]2CCCc3ccccc32)c1 8519440 KXFNMNFHQRWFTL-SFHVURJKSA-N 306.365 3.131 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccsc1 12348671 CAHAKAMUZXKJFV-LLVKDONJSA-N 315.398 3.377 30 40 DGEB N#Cc1ccc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1 14309469 MTRRLHQNTBMOGM-AWEZNQCLSA-N 303.369 3.214 30 40 DGEB CN(CCCOc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1 36397302 SYHMXZHTNYWPSH-UHFFFAOYSA-N 312.344 3.238 30 40 DGEB Cc1cccc(OCCN2C(=O)/C(=N\O)c3cc(C)cc(C)c32)c1 46084914 PIQRAVBRJQPYKP-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB CSCC(=O)Nc1ccc(OCc2ccccc2C#N)cc1 58005682 ASSYMPLADIQEMT-UHFFFAOYSA-N 312.394 3.439 30 40 DGEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1cnn(C)c1 58180201 QQOCAALMVGRQGE-CMDGGOBGSA-N 324.359 3.258 30 40 DGEB N#C[C@@H](C(=O)c1coc2ccccc12)c1nnc2n1CCCCC2 73089407 DLJQQAUEJOXLND-ZDUSSCGKSA-N 320.352 3.241 30 40 DGEB COc1ccccc1CC(=O)[C@H](C#N)/C(O)=N/Cc1ccccc1 82067961 DIDUJGHCPDGGAW-INIZCTEOSA-N 322.364 3.103 30 40 DGEB CCO/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1 101238747 DSVAWZOKMGKFSH-MSUUIHNZSA-N 303.383 3.167 30 40 DGEB COc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)C(=O)/C(=N/O)C[C@@H]12 102835163 MWWKXSPOWADTQW-UKHKQWEXSA-N 311.381 3.481 30 40 DGEB COc1ccc(/C=C2/Oc3cc(OC)cc(OC)c3C2=O)cc1 167792616 HOVVZRFSBDVBHE-LZYBPNLTSA-N 312.321 3.329 30 40 DGEB CCN(C(=O)C(F)(F)F)c1sc2c(c1C#N)CCCC2 226306941 QVPRKALJWMWUMI-UHFFFAOYSA-N 302.321 3.414 30 40 DGEB CC(C)(C)c1ccc(Br)c(CCC(=O)NO)c1 4962626 XYJIPRJVMNGSRL-UHFFFAOYSA-N 300.196 3.185 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCC[C@H]2c2ccc(O)cc2)cc1 58244776 BXWWMMXELSWOGQ-SFHVURJKSA-N 322.364 3.006 30 40 DGEB COc1ccc(Cl)cc1CN(C)C(=O)c1ccc(C#N)cc1 8051508 FQCRFRGGOSSQJT-UHFFFAOYSA-N 314.772 3.492 30 40 DGEB CC[C@](C)(C#CCN1CCCC[C@H]1c1cccnc1)OC(C)=O 61999476 ZENQODAVRHWOBM-RBUKOAKNSA-N 314.429 3.344 30 40 DGEB biogenic Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O[C@H](C)C#N)c1C 17133780 DZNNZIMUTOUGDT-MRVPVSSYSA-N 308.403 3.418 30 40 DGEB N#Cc1cccc(NC(=O)C[C@H]2CCN(Cc3ccccc3)C2)c1 72306844 JKGQNFKAVJDCBU-GOSISDBHSA-N 319.408 3.409 30 40 DGEB Cc1ccc(OCCCN2C(=O)/C(=N\O)c3cccc(C)c32)cc1 39853993 UZMWPSNODZHGJW-JZJYNLBNSA-N 324.380 3.297 30 40 DGEB Cc1ccc(OCc2cccc(C(=O)N(C)[C@H](C)CC#N)c2)cn1 79310160 IICDTNJYINRHJB-OAHLLOKOSA-N 323.396 3.343 30 40 DGEB CCOC(=O)c1ccccc1N/C(C)=C/C(=O)c1cccnc1 32100626 OAJXNRGUSAYWJZ-ACCUITESSA-N 310.353 3.457 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(CC)OCC)cc1C#N 225817126 FWAAWDVZJJGDOM-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB O=C(/C=C/c1ccc(-c2ccccc2Br)o1)NO 226290597 XMZAKOFIQHIFBF-SOFGYWHQSA-N 308.131 3.228 30 40 DGEB C=CCO[C@H]1CC2(CCN(CCOC)CC2)c2cc(F)ccc21 96241680 UYRVKIDIBJUSRJ-SFHVURJKSA-N 319.420 3.453 30 40 DGEB CC(=O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@@]12O 257345900 MTOXZVWSLUDZLD-DNDRQTMDSA-N 316.441 3.448 30 40 DGEB COc1ccc2c(CC(=O)N[C@@](C)(C#N)CC(C)C)coc2c1 95393525 ATJCGSBUKXXKRP-GOSISDBHSA-N 314.385 3.428 30 40 DGEB CC[C@@H](CC#N)NC[C@H](CC(F)(F)F)NC(=O)OC(C)(C)C 585086308 STDAPIFPOHXLSU-QWRGUYRKSA-N 323.359 3.114 30 40 DGEB N#CC1(NC(=O)c2cccc(Br)c2)CCCCC1 40215326 CKYZBQZWIJKDSS-UHFFFAOYSA-N 307.191 3.405 30 40 DGEB Cc1ccc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c(O)c1 4150643 VSTAGXCHCITGIZ-DJKKODMXSA-N 311.410 3.372 30 40 DGEB CCOC(=O)/N=C(\NC(=O)OCC)c1c(C)cc(C)cc1C 5717046 QYIVPGVFIQQUKX-UHFFFAOYSA-N 306.362 3.261 30 40 DGEB CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C#N 7704498 ZQUHDEWBAFYMMZ-LLVKDONJSA-N 321.471 3.245 30 40 DGEB CN1CC[C@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@@H]2C1 13407365 FSJFZMHXOCVSDB-SJLPKXTDSA-N 324.468 3.466 30 40 DGEB biogenic Cc1cccc(Cn2cc(NC(=O)c3ccc(C#N)cc3)cn2)c1 32610064 GGSOUJANTOATIR-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB CCOc1ccc(CNC(=O)c2cccc(CC#N)c2)cc1F 71879452 YIOXFPLBBKABSB-UHFFFAOYSA-N 312.344 3.220 30 40 DGEB Cc1cc(NC(=O)NC[C@@H](C)C#N)ccc1Oc1cccnc1 84093791 HMIKENSRKMDTLB-LBPRGKRZSA-N 310.357 3.464 30 40 DGEB CCCCOc1ccc(NC(=O)[C@](C)(OC)C2CC2)cc1C#N 225812658 UIRHBMBZHFZQSM-GOSISDBHSA-N 316.401 3.491 30 40 DGEB C=CCn1nc(OCc2cccc3ccccc23)c(C#N)c1N 225837504 QAFKTFWEDNBWEI-UHFFFAOYSA-N 304.353 3.255 30 40 DGEB CCCOC1(C(=O)Nc2ccc(OC)cc2C#N)CCCC1 225850692 UBRBXGNGDPXBKZ-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB Cc1c(/N=C/c2ccc(N3CCOCC3)cc2)cccc1C(=O)O 409098836 MEPMPHWVFOQPCG-DEDYPNTBSA-N 324.380 3.280 30 40 DGEB CN(CCC#N)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1 1745298 JRJOWNWUIMPDHV-DEDYPNTBSA-N 307.353 3.485 30 40 DGEB C=C(Cl)COc1ccc2nc3n(c(=O)c2c1)CCCCC3 13693380 QAUQRYNMFWTXML-UHFFFAOYSA-N 304.777 3.254 30 40 DGEB COc1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1OC 14360283 CCVAZORJSXVJGH-LICLKQGHSA-N 316.313 3.163 30 40 DGEB N#Cc1ccc(NCCCN2CCCCCC2=O)cc1Cl 72097131 XDRPYBMHYGFRIS-UHFFFAOYSA-N 305.809 3.416 30 40 DGEB CCOC(=O)CN(C(=O)c1ccc(C#N)c(Cl)c1)C(C)(C)C 225652768 IFBIRCQXNVMLLL-UHFFFAOYSA-N 322.792 3.015 30 40 DGEB N#C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 225661911 HXKLOWPCSSYPHX-OWCLPIDISA-N 317.797 3.419 30 40 DGEB CC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225791267 KGYHPLJOEJWDKW-KRWDZBQOSA-N 304.390 3.347 30 40 DGEB COc1ccc(/C=C/C(=O)Nc2ccccc2C#N)cc1OC 106282 DLHDOYXESNNJCE-CSKARUKUSA-N 308.337 3.227 30 40 DGEB Cc1cc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1C 207299 JZWQFUABGKEDEW-SFQUDFHCSA-N 323.801 3.003 30 40 DGEB N#CCN1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 65603657 HXUDIRGXHAROTD-LBPRGKRZSA-N 302.765 3.093 30 40 DGEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccccc1C 96510097 SFUAOUCATXUROU-UHFFFAOYSA-N 318.423 3.011 30 40 DGEB O=C(/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 104498199 NRPGFRHJXVINQF-VKAVYKQESA-N 303.705 3.442 30 40 DGEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Cl 5586668 PLZYSEWFCVCCCR-FRKPEAEDSA-N 306.709 3.098 30 40 DGEB Cc1ccc(OCCOc2ccc(/C=N/c3nnc[nH]3)cc2)cc1 6204871 GZVDHJBSDMODTE-XDHOZWIPSA-N 322.368 3.322 30 40 DGEB C[C@@H](C#N)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12 8754657 BNXYHQGQUXSCRR-YFKPBYRVSA-N 306.700 3.406 30 40 DGEB N#CCc1ccc(N[C@@H](C(=O)NC2CC2)c2ccccc2)cc1 12631869 NJGRAKDGCIOSIG-GOSISDBHSA-N 305.381 3.184 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C 13512448 BJYNFFFDYZKDTE-DSWGTCOTSA-N 316.441 3.401 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCC[C@H]2c2cccs2)cc1 14077307 OYBPFXROUUUIMP-HNNXBMFYSA-N 312.394 3.362 30 40 DGEB COc1cc(/C=N\N=C/c2ccco2)cc(Br)c1O 16919263 WGJYXHAHVQLZRV-DUGOVBPYSA-N 323.146 3.209 30 40 DGEB C#CCNC(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 22610022 AAXGBTQFEXSSDT-UHFFFAOYSA-N 324.327 3.121 30 40 DGEB COc1ccc(C2=CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 40539874 ZLWNCBVJNHMUIE-UHFFFAOYSA-N 318.376 3.496 30 40 DGEB C[C@@H](Sc1ccc(O)cc1)C(=O)NC1(C#N)CCCCC1 58277388 QWGYWQVPANEFLG-GFCCVEGCSA-N 304.415 3.215 30 40 DGEB Cc1ccc(CNC2CCN(c3ccc(C#N)cn3)CC2)c(C)c1 67011124 NPFIIZIJMUXKSH-UHFFFAOYSA-N 320.440 3.329 30 40 DGEB CC[C@@H](Cc1cccc(Br)c1)C(=O)NC[C@H](C)C#N 71910154 VYSJJIYUPZYPBJ-YPMHNXCESA-N 323.234 3.294 30 40 DGEB C#CCOC(=O)c1ccc(OC)c(OCc2ccc(C)cc2)c1 216803543 DQMWJNLWIXHRDK-UHFFFAOYSA-N 310.349 3.373 30 40 DGEB CCCO[C@](C)(C(=O)Nc1ccc(OCC)c(C#N)c1)C1CC1 225858218 PQROFIKHSVCULK-SFHVURJKSA-N 316.401 3.491 30 40 DGEB Cc1ccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)cc1C 256046702 HOJFBBXOYMEPDA-UHFFFAOYSA-N 317.396 3.392 30 40 DGEB CC(C)=CC(=O)C/C(C)=C/C[C@]12CC(=O)CC[C@@H]1OC(=O)C2 1772591290 RNQKBLDOWWXEBH-DWJLFMSNSA-N 304.386 3.303 30 40 DGEB COc1ccc2nc(NC(=O)c3cccc(C#N)c3)sc2c1 3395219 FWLOKQYBZVBRTJ-UHFFFAOYSA-N 309.350 3.429 30 40 DGEB C[C@H]1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O 4935798 MTQSZXLIZBMEJW-FWUNCDEUSA-N 313.382 3.134 30 40 DGEB CO/N=C/C(=N\Nc1ccc(C)cc1)C(=O)Nc1ccccc1 5217510 WADYDJJISLJVGY-FQMVYJDISA-N 310.357 3.034 30 40 DGEB Cc1nc(SCC(=O)Nc2cccc(C#N)c2)nc(C)c1C 6543573 ZCHQVVUZTRSPOB-UHFFFAOYSA-N 312.398 3.004 30 40 DGEB CC(=O)Nc1ccc(/C(C)=N/OCc2ccccc2C#N)cc1 14397741 OUMOKKRMGMRJBR-FYJGNVAPSA-N 307.353 3.457 30 40 DGEB CCCc1cc(=O)[nH]c(SCc2cn3ccccc3c2C#N)n1 58050407 WCEVUPDTPSBFDS-UHFFFAOYSA-N 324.409 3.139 30 40 DGEB Cc1ccc(C(=O)N(C)C)cc1NCc1ccc(C#N)cc1F 70036808 VZVKSEJKVLVLOX-UHFFFAOYSA-N 311.360 3.320 30 40 DGEB CC(C)c1nc(C#N)c(NC[C@H](c2ccsc2)N(C)C)o1 72427641 QXSNPTBPLBVAQH-CYBMUJFWSA-N 304.419 3.446 30 40 DGEB C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1ccc(C#N)cn1 76469065 PVXRNWDBNVVGJA-GFCCVEGCSA-N 313.788 3.310 30 40 DGEB Cc1cc(C)cc([C@@H]2CCCN2S(=O)(=O)CCCC#N)c1 79311849 SQXOETRJKCZUFH-INIZCTEOSA-N 306.431 3.074 30 40 DGEB CCS(=O)(=O)CCSc1ccc(C#N)c(C(F)(F)F)c1 95997479 HFOFYDRRAULJHM-UHFFFAOYSA-N 323.361 3.104 30 40 DGEB C#CCn1/c(=N/C(=O)c2ccccc2)sc2cccc(OC)c21 100909811 WDBWEBJAOHXIEP-HNENSFHCSA-N 322.389 3.086 30 40 DGEB N#Cc1cccc(C(=O)NCc2cccnc2-c2ccco2)c1 225659515 SNCAEUVKKLHBRL-UHFFFAOYSA-N 303.321 3.143 30 40 DGEB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCC)c(C#N)c1 225822074 MKJCIFPAGJFHOC-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB Cc1cc(N2CCOCC2)ccc1/C=N\c1ccc2c(c1)OCO2 409074091 XTUBTTXWTULIBU-NDENLUEZSA-N 324.380 3.311 30 40 DGEB COc1ccc(N(C=O)/C=C2/Sc3ccccc3C2=O)cc1 303243 JKUGQXOSVGWFFB-MHWRWJLKSA-N 311.362 3.488 30 40 DGEB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1 3263571 MBQUPBBFNOKUSR-ZDUSSCGKSA-N 322.364 3.305 30 40 DGEB C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NC1CC1 5406861 WKOHGRLFXSWLIN-ZDUSSCGKSA-N 306.365 3.271 30 40 DGEB C=CCOc1cccc(NC(=S)NC(=O)c2ccccc2)c1 8905038 SJANRUCZVMQRAY-UHFFFAOYSA-N 312.394 3.378 30 40 DGEB C=C(C)COC(=O)c1nccnc1-c1nc2ccccc2s1 11005825 ADWXVDWGXAWYOD-UHFFFAOYSA-N 311.366 3.486 30 40 DGEB C=CCNS(=O)(=O)c1ccc(OCCC)c2ccccc12 11566142 QTNIJMBKQSBWKQ-UHFFFAOYSA-N 305.399 3.093 30 40 DGEB C=C(Cl)CSCc1nc(N)nc(Nc2ccccc2)n1 12538315 KRPFKCZZXBZSFH-UHFFFAOYSA-N 307.810 3.183 30 40 DGEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/OC)c2C)cc1 17696440 UPQHVZAMGDUYRY-WOJGMQOQSA-N 300.358 3.251 30 40 DGEB O=C(O)c1nn(-c2ccccc2)cc1/C=N/Nc1ccccc1 72238883 NLISYLAMPGUXKW-WOJGMQOQSA-N 306.325 3.017 30 40 DGEB Cc1nc(CN(CCC#N)Cc2cccnc2)nc2ccccc12 89568325 NTSGFMSPNKPXIB-UHFFFAOYSA-N 317.396 3.249 30 40 DGEB N#Cc1ncn(CCCOc2ccc3ccccc3c2)c1C#N 97379960 GWSOBFDBLGHSTN-UHFFFAOYSA-N 302.337 3.249 30 40 DGEB Cc1ccoc1C(=O)[C@@H](C#N)C(=O)[C@H](C)Cc1ccccc1F 102740660 YUZHHSIXHGEMSV-OCCSQVGLSA-N 313.328 3.498 30 40 DGEB C=C(C)CNC(=O)NCc1ccc(Oc2cccnc2)c(F)c1 163230975 DGCIMEBEJIOBCZ-UHFFFAOYSA-N 315.348 3.388 30 40 DGEB CCOC(CNc1oc(-c2ccccc2)nc1C#N)OCC 585152252 GZVOKYCGLQDBCM-UHFFFAOYSA-N 301.346 3.024 30 40 DGEB O=C1C(Br)=C(Br)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]12 4114109 YIZZTIIEXUPTQR-BDVNFPICSA-N 303.981 3.009 30 40 DGEB C=CCNc1nnc(SCc2nnc(-c3ccco3)o2)s1 5782815 DDGNTYHLZCYCRG-UHFFFAOYSA-N 321.387 3.071 30 40 DGEB COc1ccccc1NC(=O)[C@@H](C#N)c1ccc2ccccc2n1 95453519 YSFQACKAGJSGRA-AWEZNQCLSA-N 317.348 3.489 30 40 DGEB COc1cc(C[C@@H](C#N)C(=O)Nc2cc(C)ccc2C)ccc1O 9553571 GYWJKMPHHUYRGC-HNNXBMFYSA-N 324.380 3.339 30 40 DGEB N#Cc1cc(C(=O)c2ccccc2)c(C(F)(F)F)nc1S 8516270 MEKKWKIKNNMTLL-UHFFFAOYSA-N 308.284 3.492 30 40 DGEB C=CCc1cc(C(=O)Nc2ccccc2O)cc(OC)c1OC 9691626 OFDCDIGAVFHQIE-UHFFFAOYSA-N 313.353 3.390 30 40 DGEB CO[C@H](C)c1nc(CSc2nnc(C)c(C)c2C#N)cs1 97080585 XXCIGAJSJWBNHK-SNVBAGLBSA-N 320.443 3.421 30 40 DGEB Cc1ccccc1N/C(N)=N\C[C@@H](C)N1CCc2ccccc2C1 95948334 IKUVYHNCFOWBLN-MRXNPFEDSA-N 322.456 3.168 30 40 DGEB COC(=O)CCCCCCC1=C[C@@H](O[C@H]2CCCCO2)CC1=O 39424819 RMSROFOPTSOXCN-QAPCUYQASA-N 324.417 3.311 30 40 DGEB COc1cc(C#N)ccc1OCCCC(=O)N(C)c1ccccc1 40107394 GRZGBZXQOFIAEG-UHFFFAOYSA-N 324.380 3.389 30 40 DGEB CCc1ccc(N/N=C2\C(=O)Nc3c(F)cc(F)cc32)cc1 223751841 XCQRLVSEPSIJPF-UHFFFAOYSA-N 301.296 3.296 30 40 DGEB O=C1Nc2c(F)cccc2/C1=N/Nc1nc2ccccc2s1 223760805 SLZDWWQMWPPMQY-UHFFFAOYSA-N 312.329 3.204 30 40 DGEB COCc1ccc(/C=C2\S/C(=N/C3CCCCC3)NC2=O)o1 584907959 QMTGJPNZRRTJAL-ZROIWOOFSA-N 320.414 3.319 30 40 DGEB C[C@@H](N[C@H](C)c1ccccc1F)C(=O)Nc1sccc1C#N 96923338 UYNYSGKTAYEWSR-GHMZBOCLSA-N 317.389 3.437 30 40 DGEB C/C(=N/Nc1ccccc1[N+](=O)[O-])C1C(=O)c2ccccc2C1=O 101156567 VJAJLPYDYOGCIY-ZDLGFXPLSA-N 323.308 3.078 30 40 DGEB C/C(O)=C1/C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccc1 102436924 AMIIWJVGKMYHLB-VZVUQDNOSA-N 307.349 3.484 30 40 DGEB C[C@H](NS(=O)(=O)CC1CCCCC1)c1ccc(C#N)cc1 72230518 GFGUUXNCDWGOBN-ZDUSSCGKSA-N 306.431 3.119 30 40 DGEB Cc1ccc(C(=O)/C=C/c2cccc(O[C@H](C)C(=O)O)c2)o1 58229826 LQIABUVNDRFFOU-ABZNLYFFSA-N 300.310 3.336 30 40 DGEB C[C@H]1C(=O)N(Cc2ccc(C#N)cc2)C(=O)N1c1ccc(F)cc1 12971775 LQCOSEXLNBGRRV-LBPRGKRZSA-N 323.327 3.055 30 40 DGEB O=C1/C(=C/c2ccncc2)Oc2cc(OC(=O)C3CC3)ccc21 5164034 OSPBTPPEIDQJCH-SXGWCWSVSA-N 307.305 3.013 30 40 DGEB N#Cc1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCC2 35183049 ORKDLUVVNUEUNL-CAOOACKPSA-N 313.338 3.473 30 40 DGEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C#N)[C@H]2c2ccc(F)cc2)cc1 242750340 ZMOBMVJBZCQETI-BRWVUGGUSA-N 315.369 3.214 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=S)Nc1ccccc1 14186221 CYGIBQLYAWDCFG-UHFFFAOYSA-N 311.410 3.411 30 40 DGEB Cc1ccc(CN2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)s1 1889091460 KMCBUERIRKGFCH-WBVHZDCISA-N 324.453 3.034 30 40 DGEB O=C(/C=C\c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 31430475 PREBVFJICNPEKM-JTAXDKCCSA-N 308.333 3.353 30 40 DGEB O=C(/C=C/C(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1 3245377 KMMWEEISIZYOAL-ZHACJKMWSA-N 311.293 3.077 30 40 DGEB N#CCCn1cc(C#N)c(-c2ccc(Br)cc2)n1 4076739 WAJZTWSFZZDHLY-UHFFFAOYSA-N 301.147 3.098 30 40 DGEB Cc1cc(O)c(C(=O)/C=C\c2ccnc3ccccc23)c(=O)o1 5488053 QRCJPMFLWMKQPG-SREVYHEPSA-N 307.305 3.098 30 40 DGEB Cc1nc2ccccc2c(=O)n1/N=C\c1ccc2c(c1)CCC2 5567228 UKSYIUZBLSLUMS-NDENLUEZSA-N 303.365 3.076 30 40 DGEB COc1ccc(/C=N/Nc2nncc3ccccc23)c(OC)c1 6049104 PGOFUKVCMMBRQA-YBFXNURJSA-N 308.341 3.093 30 40 DGEB COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)c1 8321917 BZUQCRZTLNCSEE-BJMVGYQFSA-N 312.321 3.055 30 40 DGEB COc1ccc(/C=C\C(C)=N/NC(=S)NCC(C)C)cc1 17314183 INOZONYZTGDEDZ-GGBHYLEASA-N 305.447 3.204 30 40 DGEB COc1ccc(Cl)cc1CN(C)c1nnc(C)c(C)c1C#N 26725423 UAHNHVVQKLCIKT-UHFFFAOYSA-N 316.792 3.264 30 40 DGEB O/C(=N\c1nnc2ccc(Cl)nn12)c1cccc(Cl)c1 32860461 ICFAEBKNCDPXEM-UHFFFAOYSA-N 308.128 3.067 30 40 DGEB COc1cc([C@@H](C)NC(=O)C(C)(C)C#N)ccc1OCC(C)C 55321747 SUYSZWBMJSIGFR-CYBMUJFWSA-N 318.417 3.457 30 40 DGEB C[C@H](CC(=O)[C@@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F 71915988 OZZJALQPVNBGEC-DGCLKSJQSA-N 322.343 3.467 30 40 DGEB N#C[C@H](C(=O)c1ccc(Br)o1)c1ccc(F)cn1 78984906 JBIGUFAJJOUYTB-QMMMGPOBSA-N 309.094 3.066 30 40 DGEB C=CCNC(=O)CCc1nc(-c2cccc3ccccc23)no1 225827033 POMSPMMYHJZHCV-UHFFFAOYSA-N 307.353 3.125 30 40 DGEB C=CCNC(=O)CSc1nc2c(C)c(C)ccc2cc1C#N 4849107 WGJNUFMMFDTVER-UHFFFAOYSA-N 311.410 3.118 30 40 DGEB N#C/C(=N\Nc1ccc(C(=O)O)cc1)c1nc2ccccc2s1 5605064 KRMVVXKZRPLGLY-DEDYPNTBSA-N 322.349 3.334 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(OC)c1OC 5607279 QCCNRRJVSUTKEE-RMKNXTFCSA-N 323.348 3.480 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cccc(C)c2)cc1 5929694 MBSWUVXOONKRTJ-UHFFFAOYSA-N 304.371 3.018 30 40 DGEB COc1cc(/C=N/N(C)c2ccccc2)cc(OC)c1OC 7350965 MNOWDQJJRDWRTK-LDADJPATSA-N 300.358 3.183 30 40 DGEB C/C(=N/NC(=S)N/N=C(\C)c1ccccc1)c1ccccc1 8579271 SZTKCVPMEZUKBC-HJGWPUIUSA-N 310.426 3.299 30 40 DGEB N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2cccs2)c1 16091564 DEPKKCSUDUOVPU-CQSZACIVSA-N 318.423 3.146 30 40 DGEB Cc1ccccc1[C@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 20637820 OCPFKVVRFDUEQW-BBRMVZONSA-N 302.337 3.026 30 40 DGEB C=CCOCc1cncc2c1CCN(Cc1ccc(F)cc1)C2 96059282 MABGVRPHFIDBBS-UHFFFAOYSA-N 312.388 3.482 30 40 DGEB Cc1cc(CNc2ccc(CC#N)cc2)ccc1-n1cncn1 97236759 XVCCUTCESAMRHQ-UHFFFAOYSA-N 303.369 3.254 30 40 DGEB O/N=C\c1ccc(OCc2cccnc2)c(Br)c1 216844474 SPBLXLXHATZEMJ-PXNMLYILSA-N 307.147 3.231 30 40 DGEB CSC1=N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(C)=O)=C(C)N1C 408732748 YHJOHTOKDUTXJR-AWEZNQCLSA-N 319.386 3.163 30 40 DGEB Cc1nc2cc(-c3ccc(C(C)(C)C)cc3)nn2c(N)c1C#N 408919723 BSWLOHZHFJSXHB-UHFFFAOYSA-N 305.385 3.456 30 40 DGEB Cc1ccc(Cl)cc1/N=C/c1ccc(OCC(N)=O)cc1 408963411 NWKRXTDGCWKCPX-DJKKODMXSA-N 302.761 3.263 30 40 DGEB C[C@H]1C=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 953002407 VWOORNLOHWFWDJ-LBPRGKRZSA-N 323.242 3.431 30 40 DGEB O=C(O)c1cc(/N=C/c2cccn2-c2ccc(O)cc2)ccc1O 4738905 JKASDMMHMBFKHN-YBFXNURJSA-N 322.320 3.337 30 40 DGEB C=C(C)CNC1=NN=C(c2ccc(NC(=O)CC)cc2)CS1 8935582 PAOKQORMZZMYNM-UHFFFAOYSA-N 316.430 3.008 30 40 DGEB N#CCCn1cc(/C=C2/SC(=S)NC2=O)c2ccccc21 15565970 BIFQGFSFZCXGFT-MDWZMJQESA-N 313.407 3.044 30 40 DGEB CCOc1cc(C#N)ccc1OCC(=O)OCc1ccccc1 17730237 SPHJJMSSNMZNGY-UHFFFAOYSA-N 311.337 3.079 30 40 DGEB CN(C)[C@H](CNC(=O)Nc1ccc(C#N)cc1)c1ccsc1 24741477 JMSNIOCEYUHNKU-OAHLLOKOSA-N 314.414 3.044 30 40 DGEB CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccccc2)N(C)C)o1 27990781 VEJGLVIOTABZET-INIZCTEOSA-N 312.417 3.460 30 40 DGEB C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl 29047963 OVRPUVGBRNDNAS-VIFPVBQESA-N 305.740 3.180 30 40 DGEB in-vitro CN(CC(=O)Nc1ccccc1C#N)[C@@H]1CCc2ccccc21 29482506 YFCRKKWEUXHNTL-GOSISDBHSA-N 305.381 3.116 30 40 DGEB O=C1ON=C(C2CCCCC2)/C1=C/c1cccc([N+](=O)[O-])c1O 35506778 SCFICYKTKXVCIS-XFXZXTDPSA-N 316.313 3.177 30 40 DGEB O=C1N/C(=N/C2CCCC2)S/C1=C\c1cc(F)ccc1F 44025166 MAXMMBWMGCJLHL-JYRVWZFOSA-N 308.353 3.467 30 40 DGEB CS/C(=N\C(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1 44841981 MQRPWILDODBQNP-UHFFFAOYSA-N 314.366 3.356 30 40 DGEB CCOc1c(Br)cc(Br)cc1/C=N/O 57324292 AGMOSTFZMJYTMG-LFYBBSHMSA-N 322.984 3.418 30 40 DGEB C=CCN1CCC(NC(=O)N(C)[C@H](C)c2ccccc2F)CC1 72270226 NLUVWPRICOFVIG-CQSZACIVSA-N 319.424 3.179 30 40 DGEB C[C@H](CC#N)N(C)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 78420757 WWBFHFVNIGLVGY-HONMWMINSA-N 321.218 3.313 30 40 DGEB CCC[C@@H]1C[C@@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)CCO1 108386111 BSMDQUDWEZHAKJ-NORZTCDRSA-N 322.355 3.241 30 40 DGEB CO[C@@](C)(C(=O)Nc1ccc(OC(C)C)cc1C#N)C1CC1 225812874 JCAMJBDBZMBQKH-QGZVFWFLSA-N 302.374 3.099 30 40 DGEB N#Cc1cc(C(=O)Nc2cccc(Cn3cccn3)c2)ccc1F 585737589 JSLWBSVDKVQDMN-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)C(C)C)ccc21 8958785 IVFXHSDHZCTHBF-UHFFFAOYSA-N 316.401 3.219 30 40 DGEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCC)cc21 8959537 KPPQIYWDCRYZFW-UHFFFAOYSA-N 316.401 3.363 30 40 DGEB N#Cc1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1 9603430 BANMIQGTOBGPRU-UHFFFAOYSA-N 306.350 3.329 30 40 DGEB N#Cc1cccnc1NC[C@H]1CCCN(Cc2cccs2)C1 58222788 SKQNHAWNUAFRRQ-CQSZACIVSA-N 312.442 3.339 30 40 DGEB C[C@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N 12797165 GBSSVCRAIKIJOR-UGSOOPFHSA-N 305.381 3.162 30 40 DGEB Cn1cccc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O 2442865 QROVLZMSGHFWKM-UKTHLTGXSA-N 301.346 3.056 30 40 DGEB C[C@H]1C[C@@H](C)CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 13042168 FKKIZTIWKYSTHI-TXEJJXNPSA-N 305.809 3.128 30 40 DGEB CCn1cc(/C(C)=N/Nc2ccc(Cl)c(C(=O)O)c2)cn1 65996969 FCEFCZWXKJYHJE-RQZCQDPDSA-N 306.753 3.091 30 40 DGEB COc1cccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)c1OC 6670403 TUFZTRNWJVRCFX-NVNXTCNLSA-N 312.321 3.334 30 40 DGEB biogenic Cc1nc(SCC(=O)Nc2ccc(C#N)cc2)nc(C)c1C 7253587 JJQKPUMDZVNTHX-UHFFFAOYSA-N 312.398 3.004 30 40 DGEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccnc2)C1=O 409173514 JDKAYTKHBZPDCL-OVCLIPMQSA-N 321.361 3.190 30 40 DGEB COc1cccc(/C=N/c2ccc(O)cc2)c1O[C@H](C)C(=O)O 409238262 WOPODBOJVZOGAI-VDCVXVNISA-N 315.325 3.003 30 40 DGEB O=C(NO)c1ccc(-c2ccc(Br)cc2Cl)o1 226290276 UDNAAGBJWMNEHQ-UHFFFAOYSA-N 316.538 3.482 30 40 DGEB CC(C)c1ccc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)cn1 131841252 GKFABRSSKJWXGZ-UHFFFAOYSA-N 311.389 3.280 30 40 DGEB C=C(C)COCCNC(=O)Nc1ccc(OC(F)F)cc1 96474968 CDPUKFZPBUWQQE-UHFFFAOYSA-N 300.305 3.002 30 40 DGEB CCC/C(=N\NC(=S)N1CCCCCC1)c1ccccn1 17128179 YKFJXGTVWCAWFZ-OBGWFSINSA-N 304.463 3.336 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(F)c(F)c1F 4846977 SIYBCYNVALXBLH-SECBINFHSA-N 320.270 3.382 30 40 DGEB C=CCS[C@H]1Nc2sc3c(c2C(=O)N1CC=C)CCC3 51353970 RVIFOFPYAMNZLL-HNNXBMFYSA-N 306.456 3.493 30 40 DGEB Cc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1 544252 DRQJLOQNEZTPQW-ZVBGSRNCSA-N 320.327 3.208 30 40 DGEB C=CCn1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1=O 1400206 OKCJXPRXFXNDSK-UHFFFAOYSA-N 302.761 3.248 30 40 DGEB Cc1ccsc1/C=N/n1cnc2sc(C)c(C)c2c1=O 3274773 JUTQLICAIRJKKZ-OMCISZLKSA-N 303.412 3.327 30 40 DGEB C=CCOc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1 4501870 PYZYYBCGIVFHKX-UHFFFAOYSA-N 314.337 3.005 30 40 DGEB Cc1csc(SCC(=O)N(CCC#N)Cc2ccco2)n1 8505486 RFBFFSUJQBHTOG-UHFFFAOYSA-N 321.427 3.079 30 40 DGEB N#C[C@H](C(=N/O)/C(=N\O)[C@H](C#N)c1ccccc1)c1ccccc1 16957358 QMGCWINKDOTCDD-DBQKBQSMSA-N 318.336 3.262 30 40 DGEB O=C(O)CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 44013003 WNZKGLOVHMNMTK-UHFFFAOYSA-N 322.316 3.003 30 40 DGEB COCCCC/C(=N\OCCN)c1ccc(C(F)F)cc1 44699423 IREIMYRIFHIJAG-XMHGGMMESA-N 300.349 3.120 30 40 DGEB in-vitro C#CCN(CC(=O)Nc1ccc(F)cc1)[C@@H]1CCc2ccccc21 59017964 BFJUQKGWJBCQGU-LJQANCHMSA-N 322.383 3.387 30 40 DGEB N#C[C@H](Cc1ccc(O)cc1)C(=O)Nc1cccc2ncccc12 61721066 CYIRXISVHGMFNH-AWEZNQCLSA-N 317.348 3.261 30 40 DGEB C=CCCO[C@H](C)C(=O)N[C@@H]1CCOc2c(Cl)cccc21 69358669 BDDPVQNNRBXTDY-BXUZGUMPSA-N 309.793 3.261 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)CCC(F)(F)F)c(C)c1 76758096 OSAJMULHSPZYNL-UHFFFAOYSA-N 309.309 3.291 30 40 DGEB Fc1ccc(F)c(C2=NN/C(=N\c3ccccn3)SC2)c1 89883879 CIRMVGHNMZWUFG-UHFFFAOYSA-N 304.325 3.088 30 40 DGEB OCC#CCN1CCC(c2ccccc2)(c2ccccc2)CC1 96194467 RPUAXDQBMCLDAY-UHFFFAOYSA-N 305.421 3.064 30 40 DGEB Cc1ccoc1C(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccccc1F 102740662 YUZHHSIXHGEMSV-TZMCWYRMSA-N 313.328 3.498 30 40 DGEB CCCCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 104082468 YDNJTHJSGIOUFG-UHFFFAOYSA-N 321.804 3.312 30 40 DGEB C=CCN(C)C(=O)Nc1cc(F)ccc1OCC(F)(F)F 156343317 SZRNWDYQKKDQNM-UHFFFAOYSA-N 306.259 3.417 30 40 DGEB COC(=O)[C@H](c1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1C 169801311 QPLOQRVWRPEAHK-MRXNPFEDSA-N 310.309 3.080 30 40 DGEB CC1(C)OB(c2csc(-c3ccccc3F)n2)OC1(C)C 198091978 NQQDMCPGMZREBW-UHFFFAOYSA-N 305.183 3.248 30 40 DGEB CCCCCCCNC(=O)C(=O)NCCc1ccc(Cl)cc1 408710294 WKDDMQIVPMNMLH-UHFFFAOYSA-N 324.852 3.085 30 40 DGEB Cc1nccc([C@H]2CCCN(c3nc(C#N)c(Cl)s3)C2)n1 585097930 CRDHHYZLFWNEAU-JTQLQIEISA-N 319.821 3.151 30 40 DGEB N#Cc1ccc(NC(=O)c2cc(Br)ccc2O)cc1 3159162 BQHRPEUBRUDANE-UHFFFAOYSA-N 317.142 3.279 30 40 DGEB COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1F 7275768 FHUWAFRTZWQVDT-VCHYOVAHSA-N 302.305 3.369 30 40 DGEB CCC(CC)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)N(C)C 12760414 IHROYLQGXXNQNU-INIZCTEOSA-N 304.394 3.245 30 40 DGEB Cc1sc(NC(=S)NC(=O)c2cccs2)c(C#N)c1C 14257835 YBTGMIHRIWGNDG-UHFFFAOYSA-N 321.452 3.425 30 40 DGEB N#CCCN(Cc1cccnc1)C(=O)c1ccnc2ccccc12 96425232 VQXJCPDRBAHXGK-UHFFFAOYSA-N 316.364 3.186 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)Cc1ccc(O)cc1Cl 97059178 WMHRLLRZFJLHLV-UHFFFAOYSA-N 318.760 3.124 30 40 DGEB C=CCOc1cccc(NC(=S)NCCCOC(C)C)c1 225376112 HGRNOBGGVRKZSD-UHFFFAOYSA-N 308.447 3.353 30 40 DGEB Cc1nccc([C@@H]2CCCN(c3ccc(Cl)c(C#N)n3)C2)n1 584907681 KYWQPKUCKYEQGU-GFCCVEGCSA-N 313.792 3.089 30 40 DGEB COC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C 2737075 WEUIHGDPXDZKAH-UHFFFAOYSA-N 314.366 3.276 30 40 DGEB C=CCn1ccc2c(OCC(=O)c3ccccc3)cccc2c1=O 4584258 ZPVJZUCHXYQPEC-UHFFFAOYSA-N 319.360 3.449 30 40 DGEB COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1OC 5560451 UUPPTPTUXFBZEN-WOJGMQOQSA-N 314.341 3.238 30 40 DGEB CN(C)c1cccc(/N=C2/C(O)=Nc3ccc([N+](=O)[O-])cc32)c1 6226701 MYRBMSHPXCKTEX-UHFFFAOYSA-N 310.313 3.383 30 40 DGEB Cc1cc(C)nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)n1 6672188 AUZQDUGKOFZFMS-RMOCHZDMSA-N 316.233 3.235 30 40 DGEB C=CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cccs1 14140078 SKGUJMMEZOXHMI-UHFFFAOYSA-N 311.410 3.173 30 40 DGEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCCc2ccccc21 15349945 PIITWGDCPIMUHM-AWEZNQCLSA-N 305.381 3.338 30 40 DGEB CC1(C)CC(=O)C(=Cc2coc3ccc(F)cc3c2=O)C(=O)C1 16577627 UFFLOSFKEMHTHS-UHFFFAOYSA-N 314.312 3.274 30 40 DGEB COc1ccc2c(c1)O[C@H](C)C/C2=N\OC(=O)c1ccco1 33570432 KASYXOYJAFJVGI-VFDYIDLISA-N 301.298 3.020 30 40 DGEB CN(Cc1ccccc1)C(=O)Cn1cc(C#N)c2ccccc21 51319010 MLXVAMLONYONFF-UHFFFAOYSA-N 303.365 3.172 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cnn(Cc2ccccc2)c1 52488588 ZEOMUDGAHGGXSZ-UHFFFAOYSA-N 319.324 3.455 30 40 DGEB CC(C)(C#N)C(=O)NCCCO[C@@H]1CCCc2ccccc21 71905200 MNMQGHWNTLEZQC-MRXNPFEDSA-N 300.402 3.137 30 40 DGEB C=CCOc1ccc(CN(C)S(=O)(=O)c2cccs2)cc1 78275498 PCWODKPBIYMCHP-UHFFFAOYSA-N 323.439 3.134 30 40 DGEB COc1cccc(SCC(=O)N[C@H](C#N)c2ccsc2)c1 95396483 JLMDWCGTPFXNOK-CQSZACIVSA-N 318.423 3.230 30 40 DGEB COC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 549265 IYUJTDNEMCNBBZ-UHFFFAOYSA-N 324.405 3.374 30 40 DGEB Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C#N)c1C 2748822 TWHNUWXFSRUUQG-QWRGUYRKSA-N 306.387 3.066 30 40 DGEB C[C@@H]1CCc2c(sc(NC(=O)CNC(C)(C)C)c2C#N)C1 16473685 FGROSWPDJWXFFN-SNVBAGLBSA-N 305.447 3.071 30 40 DGEB C#CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1C 17797457 KZAZSZWEWPEABE-UHFFFAOYSA-N 315.376 3.211 30 40 DGEB Cc1cccc[n+]1CC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32666063 SAXTWMMCBHDUBN-UYRXBGFRSA-N 307.417 3.163 30 40 DGEB O=C(/C=C/c1csnn1)c1ccc(F)c(Br)c1 58279712 GSKSVRHKKKIGER-DUXPYHPUSA-N 313.151 3.336 30 40 DGEB COc1ccccc1N1CC[C@@H](CNCc2cccc(C#N)c2)C1 71851724 HAQXBMJGVBDODM-SFHVURJKSA-N 321.424 3.183 30 40 DGEB N#Cc1nnc2ccccc2c1N[C@@H]1CCc2c(O)cccc21 72307621 CIOQQEZVKUHXSJ-CQSZACIVSA-N 302.337 3.306 30 40 DGEB N#Cc1nccnc1NCc1cc(Cl)ccc1OC(F)F 75066410 YMWXNWBSEUKLKQ-UHFFFAOYSA-N 310.691 3.215 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1cc(C#N)ccc1F 75132345 RDVQLCFJEHTYCP-KRWDZBQOSA-N 312.392 3.385 30 40 DGEB N#Cc1cccc(NC(=O)N[C@@H]2CCO[C@H]2c2ccccc2)c1 83063139 OIAKKXJJXOAOJU-SJORKVTESA-N 307.353 3.210 30 40 DGEB Cc1cc(C)n(CC2CCN(Cc3cc(C#N)cs3)CC2)n1 93273668 ZCWHVNSXWHBOAQ-UHFFFAOYSA-N 314.458 3.345 30 40 DGEB COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1/N=C/N(C)C 100917055 RIMHJWNZVJUABC-GQJAYTKNSA-N 317.414 3.321 30 40 DGEB S=C(N/N=C/c1ccccc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2 102923075 LLPFHMYRJNWXKX-WEYRDMRPSA-N 307.850 3.327 30 40 DGEB Cc1cccc(Cn2nc(OCc3ccccc3)c(C#N)c2N)c1 225845183 FKKHIKBAFXLIGM-UHFFFAOYSA-N 318.380 3.273 30 40 DGEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccc(C)s1 248121306 VLFOQSZKAHBOAN-UAGQMJEPSA-N 307.459 3.239 30 40 DGEB N#Cc1ccc(CN2CCC(c3ccc(C#N)cn3)CC2)cc1 585141541 CPRZKUUMEGYTIY-UHFFFAOYSA-N 302.381 3.205 30 40 DGEB COc1cc(C#N)c(Br)c(Br)c1OC 296144 BNNWKIXDOAZGTC-UHFFFAOYSA-N 320.968 3.100 30 40 DGEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2C(=O)O 3106501 PORLNLKSSGINMP-UHFFFAOYSA-N 318.369 3.004 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccs1 5895849 RFHGEKSZYGSBST-NTEUORMPSA-N 314.819 3.104 30 40 DGEB COc1cc(C(=O)/C=C/c2ccc3c(c2)OCCO3)ccc1O 6433137 CMYFZVCKTYIQER-GORDUTHDSA-N 312.321 3.068 30 40 DGEB CN1C(=S)S[C@@H](/[N+]([O-])=C\c2ccc(Cl)cc2)C1(C)C 6664407 FOHOZHAJQRYSFG-FNQVVVRFSA-N 314.863 3.337 30 40 DGEB C[C@@H]1c2ccsc2CCN1CC(=O)Nc1cccc(C#N)c1 9501015 UECCQPMXEXGRTA-GFCCVEGCSA-N 311.410 3.178 30 40 DGEB N#Cc1cccc(COC(=O)c2ccc3c(c2)OCCCO3)c1 15590147 NZCCBCOFNVDWFK-UHFFFAOYSA-N 309.321 3.077 30 40 DGEB CCn1c(C)cc(C(=O)OCc2ccc(C#N)cc2F)c1C 32860314 ZJFOVAYWVCNWIY-UHFFFAOYSA-N 300.333 3.493 30 40 DGEB CC[C@H]1CCc2ccccc2N1CC(=O)N[C@@](C)(C#N)C(C)C 72313281 LSEULYNICDPDBQ-LPHOPBHVSA-N 313.445 3.272 30 40 DGEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(F)cc1)CCO2 96051888 GAXSBKUILUHXBP-PKOBYXMFSA-N 319.420 3.399 30 40 DGEB C[C@@H](NC(=O)C(C)(C)C#N)c1ccc(OCC2CC2)c(F)c1 96468558 AYHBNFZWSXMVBX-LLVKDONJSA-N 304.365 3.341 30 40 DGEB COc1cc(-c2nc3cc(C#N)ccc3o2)cc(OC)c1OC 216792786 LXEACCHOEWXRQL-UHFFFAOYSA-N 310.309 3.392 30 40 DGEB N#C[C@@H]1[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218056907 IEIZTNIIQRYPAC-PMPSAXMXSA-N 317.797 3.419 30 40 DGEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc(F)c2)C1 225866240 PDKXDBOHXJKNFS-CYBMUJFWSA-N 312.392 3.366 30 40 DGEB C=C(C)C[C@@H](C)C(=O)N1CC2(CC(OC)(OC)C2)[C@H]1C(C)C 585126982 MRBYUCIMEPHRLY-HUUCEWRRSA-N 309.450 3.225 30 40 DGEB C=CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 3069948 HUVRQDRDGPSOJJ-UHFFFAOYSA-N 323.179 3.468 30 40 DGEB C/C(=N/NC(=S)Nc1cccc(Cl)c1)c1ccccn1 8665428 QJEQNMXYYQUOAY-ZDLGFXPLSA-N 304.806 3.446 30 40 DGEB Cc1cc(NC(=O)c2ccc(C#N)cc2)ccc1N1CCCC1=O 10956805 NBLCEVAKGHHQNW-UHFFFAOYSA-N 319.364 3.246 30 40 DGEB COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1 12466082 CJOFXWAVKWHTFT-ZHZULCJRSA-N 318.339 3.202 30 40 DGEB fda C=CCNc1nnc(Sc2ncnc3ccsc23)s1 14085899 PIUHSQXXVAGVGU-UHFFFAOYSA-N 307.429 3.292 30 40 DGEB Cc1cs/c(=N\N=C\c2ccc(O)cc2)n1Cc1ccco1 23211786 RTJXYOVVCJGXCS-RGJFUNKGSA-N 313.382 3.140 30 40 DGEB COCC(=O)[C@@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 41548713 XDBIBBGCPBOXLF-MRVPVSSYSA-N 314.288 3.138 30 40 DGEB C=C(C)COc1cccc(NC(=O)NC2CCC(O)CC2)c1 67319650 CSBQUKOJNTXLIG-UHFFFAOYSA-N 304.390 3.067 30 40 DGEB CC(C)Oc1cccc(-c2cc([C@@H]3CCOC3)c(C#N)c(N)n2)c1 67818662 VRSXMVOGLMYQNF-CQSZACIVSA-N 323.396 3.494 30 40 DGEB N#Cc1ccc(NC(=O)NCc2cccc(-c3ncc[nH]3)c2)cc1 96012654 ADKOHYUGDJFXDK-UHFFFAOYSA-N 317.352 3.270 30 40 DGEB CCC/C(O)=N/S(=O)(=O)Cc1ccc(Br)cc1 96442834 ZDCFRFSHHNLMCR-UHFFFAOYSA-N 320.208 3.036 30 40 DGEB CC(C)(C)OC1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 96503207 KJNZAXHGKLCMDU-UHFFFAOYSA-N 303.362 3.250 30 40 DGEB O/N=C(/c1ccccc1)c1ccc[n+](CCc2ccccc2)c1 104121422 MXQFWKRDLMEABS-MRCUWXFGSA-O 303.385 3.443 30 40 DGEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 124480660 FBQOIIKVIJTOCM-UHFFFAOYSA-N 303.383 3.077 30 40 DGEB COc1c(Br)cc(/C=N/O)cc1Br 306442376 PFEROKUUILQXQJ-NYYWCZLTSA-N 308.957 3.028 30 40 DGEB C=CCNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 408908209 VPHNROGHNJORDB-GHRIWEEISA-N 308.337 3.438 30 40 DGEB C=CCO[C@@H]1CCN(C(=O)c2cc[nH]c2)[C@H]1Cc1ccccc1 1565551756 RNLDIZVSVFHYOY-ZWKOTPCHSA-N 310.397 3.043 30 40 DGEB CC(=O)[C@H]1[C@@H](O)C[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C 4758359 XKEBETFOZIMSAO-IJMQKCTASA-N 316.441 3.304 30 40 DGEB CNc1ccc(/C=C2/COc3ccccc3C2=O)cc1[N+](=O)[O-] 35681529 GDASKSXFXUIWLJ-WQLSENKSSA-N 310.309 3.295 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)n[nH]1 12772325 ANWZVXIMHZAUGE-UHFFFAOYSA-N 323.337 3.403 30 40 DGEB CC(C)N(CCCOc1cccc(C#N)c1)C1CCOCC1 89869560 MHUSJBDHSWCMRJ-UHFFFAOYSA-N 302.418 3.217 30 40 DGEB CCn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21 409103204 FVOFQWVIWGAREU-VCHYOVAHSA-N 309.329 3.410 30 40 DGEB C=C(C)CN1C(=O)N[C@@](C)(c2ccc(Cl)c(Cl)c2)C1=O 8526856 XAQVVNYREJQDPJ-AWEZNQCLSA-N 313.184 3.337 30 40 DGEB N#Cc1ccccc1/C=C/C(=O)N1CC[C@H](Nc2ccccc2)C1 69870336 XLAOKRJFKFEAPS-VYENPZKTSA-N 317.392 3.284 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)cc1 38796762 BJHBZRDDQMLIRC-DOBMYMBBSA-N 318.442 3.085 30 40 DGEB COc1cc(OC)cc(C(=O)n2cc(C#N)c3ccccc32)c1 49916205 DSFUEGWNWILJJU-UHFFFAOYSA-N 306.321 3.219 30 40 DGEB Ic1cccc(/C=N\N=C\c2ccco2)c1 5030364 GCVOZYRRIGGIHX-DJJIWSAGSA-N 324.121 3.337 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1ccn(-c2ccccc2Cl)n1 50583607 VZMXYJQZBIFATA-LBPRGKRZSA-N 316.792 3.147 30 40 DGEB Cc1ccc2c(CC(=O)Nc3ccccc3C#N)cc(=O)oc2c1 9704904 KZEFRWULAOSFIA-UHFFFAOYSA-N 318.332 3.154 30 40 DGEB N#Cc1nc(-c2ccco2)oc1N1CCN(c2ccccc2)CC1 543657 FUOQFJMFJQPLEV-UHFFFAOYSA-N 320.352 3.133 30 40 DGEB C[C@@H]1CCC[C@@H](C)N1CCOc1cc([N+](=O)[O-])ccc1C#N 1661273 ABMTYDQDGFSNKM-CHWSQXEVSA-N 303.362 3.108 30 40 DGEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)C1CCCC1 4090556 RQNKEKBQNQLHBW-VBKFSLOCSA-N 313.397 3.094 30 40 DGEB biogenic COc1cc(C[C@H](C#N)C(=O)Nc2cccc(C)c2)ccc1O 4550478 NTDLBSZPRPLRHC-CQSZACIVSA-N 310.353 3.030 30 40 DGEB Cn1c(N/N=C/c2cc(Cl)ccc2O)nc2ccccc21 4679333 AQUFSMRXGLBAQK-RQZCQDPDSA-N 300.749 3.378 30 40 DGEB N#Cc1ccc(CONC(=O)C23CC4CC(CC(C4)C2)C3)cc1 6049182 XVNNWRHRZBVWFD-UHFFFAOYSA-N 310.397 3.322 30 40 DGEB Cc1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)nc1 8747520 RRCWYUWNHFHJSG-UHFFFAOYSA-N 306.325 3.206 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@H]1CCc2ccccc21 12999298 JHLDODOCTKUXNK-ACJLOTCBSA-N 306.365 3.129 30 40 DGEB C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)CO 13328951 QMKTXDWPIMLEBB-CXQPBAHBSA-N 318.457 3.408 30 40 DGEB biogenic,in-vitro C[C@H](Oc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1)C(=O)O 13361765 DBWFWCINTQLYLI-DJTWPOEFSA-N 312.321 3.140 30 40 DGEB Cc1cc(C(C)(C)C)cc(C)c1CO/N=C(/N)c1cnn(C)c1 84086085 JMTGQLNTQVFEGS-UHFFFAOYSA-N 314.433 3.172 30 40 DGEB Cn1cnc2cc(C(=O)N[C@@H](C#N)c3cccc(Cl)c3)ccc21 95435512 GUJZSTZXDBSCSY-HNNXBMFYSA-N 324.771 3.221 30 40 DGEB C[C@H](NC(=O)c1cccc(C#N)c1)c1cccc(-n2ccnc2)c1 96432116 LDYFTPNXLFBBKH-AWEZNQCLSA-N 316.364 3.235 30 40 DGEB Cc1cc(Br)c(B2OC(C)(C)C(C)(C)O2)cc1C 725326190 YLABSHTTWLRWMX-UHFFFAOYSA-N 311.028 3.365 30 40 DGEB N#Cc1cnc(N2CCc3nc4ncccc4cc3C2)c(Cl)c1 2087044171 ZQQUYVJGQXQYSD-UHFFFAOYSA-N 321.771 3.113 30 40 DGEB COc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1 1398232 ZFVJWIQVCUJUEO-UHFFFAOYSA-N 304.396 3.307 30 40 DGEB O=C1C(C2CCCCC2)=C2OC[C@@H]3CO[C@]2(O3)c2ccccc21 1589604 NYIVNVMZAMRWKZ-YJYMSZOUSA-N 312.365 3.316 30 40 DGEB C=C(C)C(=O)Nc1c(C)ccc2c1C(=O)c1ccccc1C2=O 3847595 UBYDNMKYCBKBCP-UHFFFAOYSA-N 305.333 3.285 30 40 DGEB biogenic C/N=C1/S/C(=C\c2ccc(N3CCCCC3)cc2)C(=O)N1C 4704997 AKJHMWJJALBNKF-RTEPIGOCSA-N 315.442 3.209 30 40 DGEB C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NC1CC1 5406864 WKOHGRLFXSWLIN-CYBMUJFWSA-N 306.365 3.271 30 40 DGEB Cc1cc(N/N=C/c2ccccn2)c2cc3c(cc2n1)OCO3 5552557 VSINJUDPTNWJLU-DJKKODMXSA-N 306.325 3.113 30 40 DGEB COCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N 19794119 GXAMXRAHVREFQF-UHFFFAOYSA-N 314.414 3.104 30 40 DGEB COc1ccc(OC)c([C@H]2CCCN2c2ccc(C#N)cn2)c1 40480175 WYYXXMPWNCNOSG-MRXNPFEDSA-N 309.369 3.312 30 40 DGEB N#CCOc1cccc(NC(=O)N2CCc3sccc3C2)c1 48516865 UIWGBGHUNJZHAT-UHFFFAOYSA-N 313.382 3.241 30 40 DGEB Cc1ccsc1CN(C/C(O)=N/c1nncs1)C(C)C 49001564 FALBUUAZYWUIGG-UHFFFAOYSA-N 310.448 3.407 30 40 DGEB N#CCN(C1CC1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 58356975 YITMSTQLYMGMLB-UHFFFAOYSA-N 318.442 3.411 30 40 DGEB COc1ccc2[nH]cc(CC(=O)O[C@@H]3CCCC[C@@H]3C#N)c2c1 78612020 NOKQEJIITUJFMU-SJKOYZFVSA-N 312.369 3.345 30 40 DGEB CC[C@@H](Cc1ccccc1)N(CC)C(=O)c1cc(C#N)cn1C 89943662 NTOSXCZFQCBQTQ-KRWDZBQOSA-N 309.413 3.380 30 40 DGEB Cc1cc(C)c(C/C(O)=N/S(=O)(=O)CC(F)(F)F)c(C)c1 97104033 ZFDJGDCLEBTXND-UHFFFAOYSA-N 323.336 3.003 30 40 DGEB CCCc1nc(SCc2cccc(F)c2)nc(N)c1C#N 225891984 VLVMMZQRGTXWLG-UHFFFAOYSA-N 302.378 3.314 30 40 DGEB C#CCn1cc(/C=C2/SC(=O)N(CC=C)C2=O)c2ccccc21 409074215 PKPRGYWBYHVFMI-LFIBNONCSA-N 322.389 3.497 30 40 DGEB CCOC(=O)[C@@]1(CF)CC=C(B2OC(C)(C)C(C)(C)O2)CC1 710676945 SIHGTAMOYNWLBE-INIZCTEOSA-N 312.190 3.247 30 40 DGEB N#CC1(c2ccccc2)CCN(c2ccc(C3CC3)nn2)CC1 1888901327 QVIXSMAQJLSALK-UHFFFAOYSA-N 304.397 3.416 30 40 DGEB CC[C@H]1CCc2c(sc(NC(=O)c3cnccn3)c2C#N)C1 2742248 QFSMZTFWDATMLH-JTQLQIEISA-N 312.398 3.177 30 40 DGEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1ccc(F)c(F)c1 4494053 XCWAFGPBMAQYIE-JTQLQIEISA-N 317.291 3.495 30 40 DGEB COC(=O)c1ccc(/C=C2\Oc3cc(OC)cc(C)c3C2=O)cc1 6624470 ONJRVJPNFHWLCZ-SXGWCWSVSA-N 324.332 3.406 30 40 DGEB biogenic N#Cc1ccc(CNc2ccccc2C(=O)NC2CC2)c(F)c1 10767038 LVUHYUMRWJAUGA-UHFFFAOYSA-N 309.344 3.202 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N/c3ccc(O)cc3)oc12 13115349 BQNVZFNZTCEEAT-VZCXRCSSSA-N 320.348 3.198 30 40 DGEB Cc1c(N[C@H](CCO)c2cccs2)cc(C#N)cc1[N+](=O)[O-] 71920876 MQGGCUMDZLQKFO-GFCCVEGCSA-N 317.370 3.372 30 40 DGEB Cc1cccc([C@H]2C[C@H]2C(=O)Nc2ccn(CCCC#N)n2)c1 72287828 KJZHZTLWWMNGAB-HZPDHXFCSA-N 308.385 3.238 30 40 DGEB C=C(C)COc1cccc(NC(=O)NCc2cnn(C)c2C)c1 90478769 NIZIISOTZBKCPL-UHFFFAOYSA-N 314.389 3.005 30 40 DGEB Cc1nc([C@H]2CCCCCN2C(=O)c2sccc2C#N)no1 96001148 NNDVEZOZLFKZHE-GFCCVEGCSA-N 316.386 3.069 30 40 DGEB CCc1ccc([C@@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218647845 XTUASSYGRGTCIO-KURKYZTESA-N 314.406 3.004 30 40 DGEB CCO[C@]1(C(=O)Nc2ccc(OC)c(C#N)c2)CCC[C@H](C)C1 225832211 VUOYIFDIXWOQMY-SCLBCKFNSA-N 316.401 3.491 30 40 DGEB COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2)c1 550982 PPHASTBVBXTKJM-QGZVFWFLSA-N 323.348 3.184 30 40 DGEB Cc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)C(=O)[C@@H]2C)cc1 3351406 XCLDHZMPFZEJHI-AWEZNQCLSA-N 319.364 3.224 30 40 DGEB CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=S)NCC(C)C 4707232 MTQDXMTUELVTJC-KUZBFYBWSA-N 318.490 3.262 30 40 DGEB CC1(C)Cc2c(C#N)c(N)n(Cc3ccco3)c(=S)c2CO1 13623770 BMKQXWYKBKSAKU-UHFFFAOYSA-N 315.398 3.164 30 40 DGEB N#Cc1ccsc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 15605496 HOMVWJFQNQRZNN-LBPRGKRZSA-N 304.758 3.215 30 40 DGEB N#CCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1 23150583 CAQOOJZYBSNMBB-UHFFFAOYSA-N 305.337 3.251 30 40 DGEB O=C1/C(=C/c2ccccc2)[C@@H](N2CCOCC2)c2ccccc21 31672991 DYAVLDWRFNTCKU-ZSFFSCSXSA-N 305.377 3.340 30 40 DGEB Cc1cc(C)cc(C(=O)C[n+]2cccc(Br)c2)c1 36381163 JFAOFUAYFDVNHO-UHFFFAOYSA-N 305.195 3.236 30 40 DGEB C=CCN1C(=O)N/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 39556404 HGMRYIXROKHEGM-XNTDXEJSSA-N 309.369 3.301 30 40 DGEB Cc1nn(-c2ccccc2)c(C)c1CNc1ccc(C#N)cn1 40480169 SPBDWFKRHGHRMD-UHFFFAOYSA-N 303.369 3.368 30 40 DGEB CCN(Cc1ccc(C#N)cc1F)C(=O)c1ccc(Cl)nc1 40553164 XTJJAIFMUVHEOF-UHFFFAOYSA-N 317.751 3.408 30 40 DGEB O=S(=O)(/N=C(\O)CCc1ccccc1)c1cncc(Cl)c1 96485119 ACWQZGYFRMRBLK-UHFFFAOYSA-N 324.789 3.013 30 40 DGEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c1OC 103736074 IOEJRUVWXPHCCZ-YBEGLDIGSA-N 301.302 3.058 30 40 DGEB C[C@H](NC(=O)CN(CCC#N)[C@H](C)C1CC1)c1ccc(F)cc1 106671049 RVKOFZSZVBQTHW-UONOGXRCSA-N 317.408 3.017 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936704 WKAFEMWJRKMDQQ-CSZNHDHVSA-N 314.469 3.364 30 40 DGEB Cc1noc(-c2ccsc2NC(=O)c2cccc(C#N)c2)n1 225659589 PVTJBDHJZYNUEQ-UHFFFAOYSA-N 310.338 3.231 30 40 DGEB C=CCSc1nnc2c3c4c(sc3ncn12)CCCC4 2320353 JOYRMOUVOPGHGH-UHFFFAOYSA-N 302.428 3.496 30 40 DGEB CC1(C)CC(=O)C(=CNc2c(Cl)ncnc2Cl)C(=O)C1 3172033 AXWOHQMBTRZJTK-UHFFFAOYSA-N 314.172 3.037 30 40 DGEB C=CCN1CCC(OC(=O)[C@](O)(/C=C\CC)C2CCCC2)CC1 5954656 XQKHEGYSDODBLT-RSSRPAAFSA-N 321.461 3.068 30 40 DGEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1 6831952 QHKRDZASKLCMKJ-AWNIVKPZSA-N 309.365 3.435 30 40 DGEB N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1 8429612 NGSQWWLXWCGBAZ-UHFFFAOYSA-N 300.701 3.162 30 40 DGEB N#Cc1ccc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1 14849235 AKJLZYGLLVWLQT-OAHLLOKOSA-N 319.364 3.088 30 40 DGEB COc1ccccc1CN/N=C/c1cc2c(cc1Cl)OCO2 20762276 IDLJSYMQUGYGIU-DJKKODMXSA-N 318.760 3.201 30 40 DGEB CN1Cc2c(c(C#N)c(N)n(-c3ccccc3)c2=S)CC1(C)C 24983628 UQCWFHGWKKOMLP-UHFFFAOYSA-N 324.453 3.427 30 40 DGEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1ccsc1)C2 96056883 FUPRJKLIKGQBKZ-SJORKVTESA-N 307.459 3.322 30 40 DGEB CC[C@@H](C#N)S(=O)(=O)N(C)Cc1cccc(Cl)c1Cl 96484871 VSXFMXRPIPMZDD-JTQLQIEISA-N 321.229 3.057 30 40 DGEB Cc1ccc(N/N=C(\C=N\N)C(=O)c2ccc(Cl)cc2)cc1 100142861 CIJTZPZEOVMALW-OYUXLBQNSA-N 314.776 3.244 30 40 DGEB CC(C)(C)c1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCCC2)cc1 103502402 VXXHXGUIPDZJHV-MRXNPFEDSA-N 312.413 3.319 30 40 DGEB COc1ccc(NC(=O)C2(OC)CCC(C)CC2)c(C#N)c1 225810989 MWZMBFGKZYGFST-UHFFFAOYSA-N 302.374 3.101 30 40 DGEB N#Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12 178340 JSBZKIYRGTWTCQ-UHFFFAOYSA-N 315.376 3.098 30 40 DGEB COc1ccc(S[C@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 1725374 YWEAYMFJVHGMNQ-KGLIPLIRSA-N 316.444 3.075 30 40 DGEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=N\O)[C@@H]2O 4994833 DHGQGHPAXZZPPP-VUKHKOLVSA-N 301.386 3.049 30 40 DGEB in-vitro C=C(Br)CNC(=O)[C@H]1C[C@H]1c1ccc(C)s1 84205357 XBHPXQUFEGEYSZ-ZJUUUORDSA-N 300.221 3.185 30 40 DGEB CC1CCN(c2ccc(C(=O)[C@H](C#N)c3ccccn3)cn2)CC1 97136900 QJEKLAVHHZTHKA-MRXNPFEDSA-N 320.396 3.203 30 40 DGEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1nc(-c2ccccc2)c[nH]1 58218988 BQPLGUGWXIFQOO-CYBMUJFWSA-N 316.364 3.439 30 40 DGEB CCCCCCCCCCC[C@H]1NC(=S)NC(=O)[C@H]1C#N 104212270 BRBYBXAEVFZZFR-UONOGXRCSA-N 309.479 3.420 30 40 DGEB C=CCNC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 29435818 ZZVQEVQEZYFWOW-GOSISDBHSA-N 305.381 3.296 30 40 DGEB COc1ccc(/C(=N/O)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 5526805 FQBOLMUTDDLPMN-PSEQUABUSA-N 311.337 3.406 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1Cl 5770834 WZJXSRJBYFYAMJ-UHFFFAOYSA-N 300.701 3.193 30 40 DGEB C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2cc(Cl)ccc2C#N)C1 7811460 OLBTZXFWULYLTM-VXGBXAGGSA-N 305.809 3.128 30 40 DGEB CCOC1CCN(Cc2ccc(C#N)cc2Br)CC1 181007616 RDGQTUOYAODEGG-UHFFFAOYSA-N 323.234 3.322 30 40 DGEB CO[C@@H](CNC(=O)c1cccc(C#N)c1)c1ccccc1Cl 121816630 PBXLFCDZFAEOFE-INIZCTEOSA-N 314.772 3.329 30 40 DGEB Cn1ncc2c1CC/C(=C\C=C\c1ccccc1[N+](=O)[O-])C2=O 96402728 LEOAANSTFWEFSQ-RYSUZZKOSA-N 309.325 3.097 30 40 DGEB C#CCN(C(=O)[C@@H](CC)OC1CCCCC1)c1nccs1 84718710 AAZZEZSYJUFNDG-CQSZACIVSA-N 306.431 3.237 30 40 DGEB Cc1ccc(/C=C2/CCS(=O)(=O)c3ccccc3C2=O)cc1 16958987 LCTSWQAHSZYQOF-QINSGFPZSA-N 312.390 3.439 30 40 DGEB O=C(/C=C/c1ccc2c(c1)OCO2)c1cc2ccccc2oc1=O 5518156 FOJLOACGYYXPBH-FNORWQNLSA-N 320.300 3.418 30 40 DGEB CSc1nsc(N/N=C/c2cccc([N+](=O)[O-])c2)c1C#N 4482122 MACWXGULUJNVRP-VGOFMYFVSA-N 319.371 3.091 30 40 DGEB N#Cc1ccc(C(=O)Nc2cccc(Cn3cccn3)c2)cc1 32466703 WXPRRNOPFQRYSR-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB COc1ccc(/C=N/OC(=O)Nc2ccccc2OC)cc1 49892 ROUDMAIZDDWQPK-GZTJUZNOSA-N 300.314 3.286 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C\c2c(O)ccc3ccccc23)nc1 4721869 HGHRJXYLWZISLR-ZDLGFXPLSA-N 308.297 3.295 30 40 DGEB N#Cc1nc(-c2cccs2)oc1NCCN1CCCCC1 8917325 RGLGDWHBGXJADG-UHFFFAOYSA-N 302.403 3.173 30 40 DGEB N#CC1(NC(=O)CNc2ccc(F)cc2Cl)CCCCC1 9691773 AWXQCXBAENYDIM-UHFFFAOYSA-N 309.772 3.234 30 40 DGEB Cc1ccc(/C=N/NC(=S)NCCc2cccs2)cc1 10950057 IMFYGNWTYWNELR-GZTJUZNOSA-N 303.456 3.097 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 13112003 MGWUGKMPOOYTSN-LFIBNONCSA-N 308.790 3.043 30 40 DGEB CC(=O)c1cccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)c1 39557360 LJDFBNXNFQJNDF-OTGIAGGSSA-N 311.337 3.492 30 40 DGEB COc1ccccc1C(=O)N[C@@H](C#N)c1ccccc1Cl 49906830 KTLMYHGNLUILKW-AWEZNQCLSA-N 300.745 3.343 30 40 DGEB N#C[C@]1(NC(=O)c2cccc(OC3CCCC3)c2)CCSC1 71889031 FPLKLJRTRKAHTR-QGZVFWFLSA-N 316.426 3.137 30 40 DGEB CC1(C)CN(C(=O)c2ccc(C#N)cn2)c2ccccc2S1 88240514 FEICFOLRANSWMV-UHFFFAOYSA-N 309.394 3.484 30 40 DGEB C[C@H]1CN(Cc2ccccc2)CC[C@@H]1N(C)Cc1ccc(C#N)o1 93318818 BBKRPTYKAMVLCT-JXFKEZNVSA-N 323.440 3.494 30 40 DGEB C[C@@H](C[C@H](O)c1ccccc1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145097 BKFONQXTQSNHFB-SJCJKPOMSA-N 311.341 3.391 30 40 DGEB CC(C)(C)NCCCNC=C1C(=O)CC2(CCCCC2)CC1=O 103840860 ILXZQUMWXHGICS-UHFFFAOYSA-N 320.477 3.121 30 40 DGEB CCNC(=S)N/N=C/c1ccc(O[C@H](C)CC)c(Cl)c1 107867263 UPQHMFJVEQNMBD-IYPWXLATSA-N 313.854 3.335 30 40 DGEB CN(C(=O)CCc1cncc(F)c1)c1cc(Cl)ccc1C#N 158181096 RROJPQZUOQGDSR-UHFFFAOYSA-N 317.751 3.341 30 40 DGEB Cc1c(Cl)cccc1/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225243576 ALBZYUZPJZTYMH-UHFFFAOYSA-N 305.725 3.010 30 40 DGEB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC)c(C#N)c1 225819057 SFDFLNHCFWPXDG-QGZVFWFLSA-N 304.390 3.347 30 40 DGEB CCOC(=O)c1sc(Cc2cccc(F)c2)c(C#N)c1N 225850294 DZNAZQROLBJOSP-UHFFFAOYSA-N 304.346 3.109 30 40 DGEB C=CCN1CCCC12CCN(C(=O)/C=C/c1cccs1)CC2 2055824355 FJJYMYKOZKZNRD-VOTSOKGWSA-N 316.470 3.404 30 40 DGEB N#Cc1cccc(NC(=O)COc2ccc(F)cc2Cl)c1 3404013 UTRKTLPDVAHWQK-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB CCN(C(=O)COc1ccc(C#N)cc1OC)C1CCCCC1 3428644 QAQUXTSXYLQVHN-UHFFFAOYSA-N 316.401 3.127 30 40 DGEB Cc1ccc(-c2nnc(NC(=O)c3ccc(C#N)cc3)o2)cc1C 5372015 FLQGDJCSEIYGLH-UHFFFAOYSA-N 318.336 3.477 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2 5788318 BZWQBXJTMUKYIG-GZTJUZNOSA-N 313.313 3.202 30 40 DGEB COc1cc(C(=O)/C=C/c2ccccc2)ccc1OCC(=O)O 8322834 OCYYRHUKSVNDJV-VQHVLOKHSA-N 312.321 3.055 30 40 DGEB N#Cc1ccc(C(=O)n2cccc/c2=N\C2CCCCC2)cc1 10814663 KUSZOBAOFBOQRM-DYTRJAOYSA-N 305.381 3.282 30 40 DGEB N#C[C@H](C(=O)c1oc2ccccc2c(=O)c1Cl)c1ccccn1 12559980 JSIFENKJMKKAJU-NSHDSACASA-N 324.723 3.331 30 40 DGEB N#Cc1cccc(C(=O)Nc2cc3c(cc2Cl)OCO3)c1 21865768 BHCHBKRCPFSRTQ-UHFFFAOYSA-N 300.701 3.193 30 40 DGEB CN(CC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCc2ccccc21 29483275 ASPZUNVGZIQDTH-GOSISDBHSA-N 305.381 3.116 30 40 DGEB COc1cccc(/C=C/C(=O)c2ccc(OC)c(OC)c2O)c1 48057110 OLJFRURUEAUPAA-VQHVLOKHSA-N 314.337 3.314 30 40 DGEB C=CCN(C(=O)c1ccc(F)c(NC(C)=O)c1)C1CCCC1 57263056 CGWIFWLEURHBTN-UHFFFAOYSA-N 304.365 3.355 30 40 DGEB C[C@@H](CC#N)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2 58421151 KOPJQQNPGBEICK-AWEZNQCLSA-N 322.412 3.173 30 40 DGEB CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cc(C#N)c[nH]1 89361193 TZYGSYAJGKXAJY-UHFFFAOYSA-N 323.274 3.057 30 40 DGEB COc1ccc(Cn2c([C@H](C)O)nc3ccccc32)cc1C#N 96007328 VAILKOLMKVCBRQ-LBPRGKRZSA-N 307.353 3.018 30 40 DGEB C/C(=N\Nc1ccccc1C(=O)O)c1cn(C(C)(C)C)nc1C 96032810 GJRSFZGUXNMSHA-WOJGMQOQSA-N 314.389 3.481 30 40 DGEB CN(C)CCNC(=O)Nc1ccc(Oc2ccccc2C#N)cc1 97051467 HMSRKKMGZNSREO-UHFFFAOYSA-N 324.384 3.034 30 40 DGEB Cc1nc(N)c(C#N)c(-c2ccc(O)cc2O)c1-c1ccccc1 408977808 FSIZZPRHFRUADZ-UHFFFAOYSA-N 317.348 3.589 30 40 DGEB CC(=O)c1cccc(NC(=O)CO/N=C/c2cccc(F)c2)c1 3428635 PMFSDEQQIJJWKH-VXLYETTFSA-N 314.316 3.018 30 40 DGEB CC(C)(C)OC(=O)NC1CCN(c2ccc(C#N)cc2)CC1 4287734 QQKMRJBIMLSKQL-UHFFFAOYSA-N 301.390 3.052 30 40 DGEB O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 6890409 WQXIDSLQGCDYSX-LICLKQGHSA-N 308.297 3.256 30 40 DGEB C#Cc1cccc(NCc2nc(-c3ccccc3OC)no2)c1 23901988 WJHLRZUXWQNUKU-UHFFFAOYSA-N 305.337 3.339 30 40 DGEB CCOC(=O)c1csc(-n2cc(C#N)c(-c3ccccc3)n2)n1 71195245 SZNKSGZCOPZLCA-UHFFFAOYSA-N 324.365 3.044 30 40 DGEB CC(C)(CCS(C)(=O)=O)CNc1c(Cl)cccc1C#N 78296057 ZULVPQUFNLHWAP-UHFFFAOYSA-N 314.838 3.084 30 40 DGEB N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2s1 89835027 RCVBTEHQRLWOJG-ZDUSSCGKSA-N 307.378 3.220 30 40 DGEB C[C@H](CC#N)NC(=O)c1cccc(Br)c1Cl 97235817 ZGPUXXPKXXXMQL-SSDOTTSWSA-N 301.571 3.134 30 40 DGEB C[C@]12C=CC(=O)C=C1C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118917968 BELMMVQURWCUAR-OWLVHUDESA-N 316.441 3.016 30 40 DGEB O=C(c1cc(F)c(F)c(F)c1F)N1CCC[C@@H]1C(F)(F)F 585127500 BSJYDUGHGMLZBL-SSDOTTSWSA-N 315.188 3.410 30 40 DGEB COc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1C(=O)O 100287201 GASVOYTWMORCOT-CXUHLZMHSA-N 300.270 3.052 30 40 DGEB Cc1ccc([C@H]2C3=C(NC(=O)N2C)c2ccccc2C3=O)cc1 1384109 OEHYTWAQJVALOQ-KRWDZBQOSA-N 304.349 3.299 30 40 DGEB C#Cc1cccc(NC(=O)COc2ccc(C(=O)CC)cc2)c1 12776883 RTTLDXRSOGIXEK-UHFFFAOYSA-N 307.349 3.278 30 40 DGEB N#Cc1cc(N)ccc1N1CCN(c2ccc(Cl)cc2)CC1 20135218 JBIPFSWATJGZGF-UHFFFAOYSA-N 312.804 3.120 30 40 DGEB C[C@H](NCc1ccc(C#N)cc1F)c1ccc([S@@](C)=O)cc1 95421991 OQTVSXZPNANJPU-YTEVENLXSA-N 316.401 3.286 30 40 DGEB C=CCNC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CC 4624664 RAELGNCLXOEJFB-UHFFFAOYSA-N 317.414 3.177 30 40 DGEB CCCn1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)cn1 71785025 XDMPMLRKVZEXLW-BQYQJAHWSA-N 308.337 3.296 30 40 DGEB C/C(=N\Nc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)CCCC2 18889527 HGNQQZVXPRHACO-VXLYETTFSA-N 316.792 3.138 30 40 DGEB COc1cc(C#N)ccc1OC[C@@H](O)c1ccccc1Cl 95974884 CJTBFDXITFJCDP-CQSZACIVSA-N 303.745 3.333 30 40 DGEB C#CCN(Cc1nnc(SC)s1)[C@H]1CCc2ccccc21 89496667 HXCHQLMBWXVKCE-AWEZNQCLSA-N 315.467 3.383 30 40 DGEB C[C@H]([C@H](O)c1ccccc1)N(C)[C@@H](C#N)c1ccc(N(C)C)cc1 20611749 RRPOCDAPMNTDOP-XPGWFJOJSA-N 323.440 3.371 30 40 DGEB biogenic CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc([N+](=O)[O-])c1 408740435 KPAMYXKFPGQYJD-YCPFAOKUSA-N 322.324 3.336 30 40 DGEB COC(=O)c1ccc(Oc2c(N)cc(C#N)n2CC(C)C)cc1 225887192 WBENQGDUYVMKIJ-UHFFFAOYSA-N 313.357 3.177 30 40 DGEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)cc1C#N 225822340 LEJAGAZTDHKPSN-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB C#CC[C@@H](OC(=O)c1nc(C2CC2)n(-c2ccccc2)n1)C1CC1 79205547 WGWGFPWTKRYATC-MRXNPFEDSA-N 321.380 3.103 30 40 DGEB CC(C)(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O 5713448 FMHHGGZNRDAEIY-GIDUJCDVSA-N 320.245 3.296 30 40 DGEB CCNC(=S)N/N=C/c1cn([C@@H](C)CC)c2ccccc12 6224770 NCNDQKHVDSOVES-NNLQFVHNSA-N 302.447 3.430 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](O)c4cc(O)ccc4[C@@H]3CC[C@@]21C 1569985098 XFBUZQAUNLRYCT-AFMPOKAISA-N 312.409 3.104 30 40 DGEB O=C1C[C@@H](c2cccc(F)c2)C2=C(O1)C(=O)c1ccccc1C2=O 4751344 DQMVOFRGANVPQM-AWEZNQCLSA-N 322.291 3.190 30 40 DGEB COc1cc(/C=C/C(=O)c2ccccc2)c(OC)c2c1OCO2 15106069 HMQNPENKFSRMJW-CMDGGOBGSA-N 312.321 3.329 30 40 DGEB COc1ccc2nc(C(=O)Oc3ccc(C#N)cc3)ccc2c1 40024619 GNUYOTVNDCWQLN-UHFFFAOYSA-N 304.305 3.334 30 40 DGEB O=c1c(Cl)c(NN=C2CCCC2)cnn1-c1ccccc1 62294 VYYNFHWIDZEDJM-UHFFFAOYSA-N 302.765 3.228 30 40 DGEB C=CCOc1ccc2c(=O)cc(C(=O)OCC)oc2c1CCC 2144830 KXEKOLSVKJVLPW-UHFFFAOYSA-N 316.353 3.487 30 40 DGEB CC(C)c1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 4901656 AVOGDQXAQXMETH-OAHLLOKOSA-N 311.337 3.269 30 40 DGEB CC(C)N1CCC(=NNc2ccc(Cl)c(C(=O)O)c2)CC1 4933441 OFXXSKUVDFKMNX-UHFFFAOYSA-N 309.797 3.310 30 40 DGEB COc1ccc(C(C)=O)cc1CC(=O)OCc1ccc(C#N)cc1 7439026 IRRCGXPZPGWOAV-UHFFFAOYSA-N 323.348 3.055 30 40 DGEB O=C1/C(=C\c2cc[n+](Cc3ccccc3)cc2)Cn2cccc21 9498934 HAEAJCLNZCALOK-AQTBWJFISA-N 301.369 3.104 30 40 DGEB CCS(=O)(=O)c1ccc(NCc2ccc(C#N)cc2F)cc1 11040071 QZJDRGHGWDRXTA-UHFFFAOYSA-N 318.373 3.103 30 40 DGEB c1ccc([C@H]2C/C(=N/N3CCOCC3)c3ccccc3O2)cc1 13132692 ZJDMLNNDJAWQMT-QGBVPWCLSA-N 308.381 3.247 30 40 DGEB Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1cccs1)O2 20573066 UGLOWBYPGUWQOP-ZSOIEALJSA-N 315.394 3.440 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=N\O)C2=O 38296441 OKXATFXGCKKLQI-MBJRGFJMSA-N 317.429 3.319 30 40 DGEB COc1ccccc1/N=C1\SCC(=O)N1Cc1ccco1 59603088 LGXWPJIRMLDRST-NXVVXOECSA-N 302.355 3.051 30 40 DGEB C=CCn1c(N)nnc1SCc1cc(Cl)ccc1OC 71855163 ILRZUOHRNDVDTN-UHFFFAOYSA-N 310.810 3.001 30 40 DGEB C[C@H](Sc1cc(C#N)ccn1)C(=O)N1CCCc2ccccc21 71918588 JSSCUAKNDBGSAP-ZDUSSCGKSA-N 323.421 3.413 30 40 DGEB C=CCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)nc1C 73635725 FEMBIULKSZSBAU-UHFFFAOYSA-N 312.156 3.225 30 40 DGEB COc1nc(C(=O)[C@@H](C#N)c2nc(C)cs2)cc2ccccc12 79350706 HWRFKWBIPKTCJU-CYBMUJFWSA-N 323.377 3.498 30 40 DGEB CCC[C@@H]1C[C@H](C(=O)N[C@@H](C#N)c2ccc(F)cc2F)CCO1 96002167 BSMDQUDWEZHAKJ-KFNAQCHYSA-N 322.355 3.241 30 40 DGEB CN1CCCN(C(=O)C2(C#N)CCCC2)c2cc(F)ccc21 96418822 MGTSOGNKZCWCTE-UHFFFAOYSA-N 301.365 3.083 30 40 DGEB C[C@H](c1ccsc1)N1CCN(Cc2ccc(C#N)o2)CC1 184974535 POEIMDCFXPHXSX-CYBMUJFWSA-N 301.415 3.092 30 40 DGEB CCOc1ccc(Cl)cc1/C=N/Nc1ncccc1[N+](=O)[O-] 409093878 BHKHWBDZDDQLAH-RQZCQDPDSA-N 320.736 3.488 30 40 DGEB C[Si](C)(C)C#CCCCN1CCC(OC[C@H]2CCOC2)CC1 585116935 MTIDYDSMFNABJZ-KRWDZBQOSA-N 323.553 3.165 30 40 DGEB CN1N=C(/C(O)=N/c2nc3cc(Cl)ccc3s2)CCC1=O 26283725 ORVOGJDMZRBDNS-UHFFFAOYSA-N 322.777 3.146 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118926609 NTXUQUJELIYORY-WMUQSPHGSA-N 318.457 3.240 30 40 DGEB COc1ccc(/N=C\c2cc(OC)c(OC)c(OC)c2)cc1 102915806 OLLQPFXQODPYCB-WQRHYEAKSA-N 301.342 3.472 30 40 DGEB N#Cc1cccc([C@H]2C[C@@H](c3ccccc3F)Nc3ncnn32)c1 48354368 ZCCYWXJGICPNJW-DLBZAZTESA-N 319.343 3.435 30 40 DGEB N#CCSCC(=O)N[C@H](Cc1ccccc1)c1ccccc1 36760449 GOJHVQHJPQZTGV-QGZVFWFLSA-N 310.422 3.343 30 40 DGEB CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 4545588 BJJHILYUWPCAML-UHFFFAOYSA-N 322.280 3.089 30 40 DGEB CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1ccc(Cl)cc1 5444580 SBSQPMYPFOYWPS-AWEZNQCLSA-N 304.777 3.337 30 40 DGEB Cc1cc(OC(=O)N(C)C)cc2c1C(=O)/C(=C/c1ccncc1)O2 6669420 HDPRTXPFLHRDMI-DHDCSXOGSA-N 324.336 3.067 30 40 DGEB CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 9531084 CNNTVZOXMFDTKN-YVLHZVERSA-N 324.332 3.245 30 40 DGEB biogenic N#CCCN(Cc1cccnc1)C(=O)CCCc1ccccc1 69381366 BPKYQECHRDQNSG-UHFFFAOYSA-N 307.397 3.347 30 40 DGEB Cc1cccc2c1[nH]c1nc(N/N=C\c3ccccc3)nnc12 33941758 GPJPAODGHHGKAV-ZDLGFXPLSA-N 302.341 3.261 30 40 DGEB CCCc1nc(SCc2ccc(F)cc2)nc(N)c1C#N 225892000 VNQNAWARHBQURT-UHFFFAOYSA-N 302.378 3.314 30 40 DGEB N#Cc1ccc(CNC[C@H]2CCN(CCc3ccccc3)C2)cc1 96403991 UMIVIWGDEFDJAB-OAQYLSRUSA-N 319.452 3.212 30 40 DGEB CN(Cc1cc(F)cc(F)c1)C(=O)c1ccc(F)c(C#N)c1 252488940 JCIIMYKTKQFWIT-UHFFFAOYSA-N 304.271 3.248 30 40 DGEB Cc1ccc(-n2nc(C#N)c(N3CCc4ccccc4C3)n2)cc1 256047835 OZQCORZPGVTYOP-UHFFFAOYSA-N 315.380 3.010 30 40 DGEB C[C@@H](Sc1ccc(C#N)cc1)C(=O)NCC(=O)c1ccccc1 71916389 DJLGMRGVFRIKDQ-CYBMUJFWSA-N 324.405 3.038 30 40 DGEB Cc1c(C=O)c2ccccc2n1CC(=O)Nc1ccc(C#N)cc1 6043927 PVQRRFGGKJTZNH-UHFFFAOYSA-N 317.348 3.273 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(CN3CCCC3)c2)c1 40086937 PQOQBTSASDSXRQ-UHFFFAOYSA-N 305.381 3.406 30 40 DGEB Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2[nH]1 31721911 XKJARMSDIAFNEF-UHFFFAOYSA-N 311.366 3.149 30 40 DGEB N#Cc1cnn2c1N=C1CCCC(O)=C1[C@@H]2c1cccc(O)c1 102835770 MIDDQFGMBZWWQX-INIZCTEOSA-N 306.325 3.132 30 40 DGEB CN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(Cl)cc1 70521 LTGCEMOOHHLWIT-OUZNOSRWSA-N 314.863 3.337 30 40 DGEB N#Cc1ccccc1NC(=S)NC(=O)/C=C/c1ccccc1 266968 VNGXXKLCABNSHY-ZHACJKMWSA-N 307.378 3.085 30 40 DGEB CC/N=C1\S/C(=C\c2cccc(OC)c2OC)C(=O)N1CC 2702181 YLAWWKNLHSLKCT-GULLIVQYSA-N 320.414 3.016 30 40 DGEB N#Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 8429907 MSVFMRTYQGCGPH-UHFFFAOYSA-N 319.408 3.084 30 40 DGEB C[C@@H]1c2ccsc2CCN1C(=O)COc1ccc(C#N)cc1 14198581 UUDVGRWUGLSDED-GFCCVEGCSA-N 312.394 3.144 30 40 DGEB COc1cccc(N2CCC(NCc3cccc(C#N)c3)CC2)c1 71841242 UNSNRBZLPWJHLA-UHFFFAOYSA-N 321.424 3.325 30 40 DGEB CO[C@@]1(C)C[C@@H](NC(=O)Nc2ccc(CC#N)cc2)C1(C)C 80604480 TWXNSIVANBXMOW-PBHICJAKSA-N 301.390 3.078 30 40 DGEB CCc1nnc(Oc2ccc3c(c2)CCC(=O)N3)c(C#N)c1CC 95411892 SIECKHXEGRJTAY-UHFFFAOYSA-N 322.368 3.150 30 40 DGEB Cc1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C 218928 YFMMIEKPZANGCF-UHFFFAOYSA-N 301.327 3.397 30 40 DGEB Clc1nc2sccn2c1/C=N/n1cnc2ccccc21 4005181 HPJLFSDWHCCGIL-FRKPEAEDSA-N 301.762 3.281 30 40 DGEB C(=N\N1CCN(c2ccccn2)CC1)\c1cccc2ccccc12 4480042 FJOQIFPIIVOWOU-JWGURIENSA-N 316.408 3.391 30 40 DGEB CCOc1ccc(/C=C2/S/C(=N\C)N(C)C2=O)cc1OCC 4544194 FXBJFTJDVTVOPL-CRPPYINASA-N 320.414 3.016 30 40 DGEB COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CCC#N 4931581 ARSBDXSSWXEZDE-UHFFFAOYSA-N 311.316 3.271 30 40 DGEB N#CCc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 8125746 QXEFDYRAFZVRPN-UHFFFAOYSA-N 304.305 3.111 30 40 DGEB COc1cccc(/C=N/NCc2ccc(Cl)cc2)c1OC 10118844 KXEBZZSHOPJIJH-YBFXNURJSA-N 304.777 3.481 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@H]2CCCC[C@H]2C)n1 12965390 BJTUHSAPYJDEON-ABAIWWIYSA-N 317.458 3.357 30 40 DGEB O=C(CCC(=O)[C@@H]1CCC/C1=N\O)Nc1ccc(Cl)cc1 17191908 RAOXRHLIHPVNKW-SLDGYZHNSA-N 308.765 3.258 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C\C(=O)c1ccccc1O 18255635 PXZLQGSXNZZHEY-JYRVWZFOSA-N 314.728 3.176 30 40 DGEB C=C(C)CN1CCN(Cc2cnn(C3CCCCC3)c2)CC1 22916124 LGJDRYIMECYPAW-UHFFFAOYSA-N 302.466 3.082 30 40 DGEB COC(=O)[C@@H](C)[C@@H](NCc1ccc(C#N)cc1)c1ccccc1 79937366 YJDAMBICRLPGQI-KBXCAEBGSA-N 308.381 3.198 30 40 DGEB NC1=N/C(=N\Nc2nc(-c3ccccc3)cs2)c2ccccc21 100492102 HMJJCWLNMOAXQK-UHFFFAOYSA-N 319.393 3.303 30 40 DGEB Cc1ccc(-c2nnc(S)n2N=Cc2ccccc2O)cc1 253616973 JKFQQKYUOPATSW-UHFFFAOYSA-N 310.382 3.130 30 40 DGEB C#CCOc1c(Cl)cc(/C=C2/N=C(C)OC2=O)cc1OCC 408812876 NOCSVVSAEOFVAD-MDWZMJQESA-N 319.744 3.067 30 40 DGEB CCOC(=O)[C@@H](C#N)[C@@H](c1ccccc1)c1ccc2c(c1)OCO2 544624 UCRMIQMNZGDSSZ-YJBOKZPZSA-N 323.348 3.250 30 40 DGEB COc1ccc(OC)c(/C=N/NCc2ccc(Cl)cc2)c1 10118848 HUGGWJIEEXURHH-YBFXNURJSA-N 304.777 3.481 30 40 DGEB COc1ccc([C@H](C#N)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1 20112752 CADUSFUEVSHDTL-CCKFTAQKSA-N 310.397 3.314 30 40 DGEB biogenic CN(C)C(=O)c1cccc(CCNc2cccc(F)c2C#N)c1 78340664 YLFPIFBUNJBHMV-UHFFFAOYSA-N 311.360 3.054 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)O[C@@H]2CCCC[C@@H]2C#N)cc1 78612040 VXIWUYPEQAYLJS-BQWPMLRZSA-N 312.369 3.284 30 40 DGEB C#CCOc1ccc(N(C)C(=O)c2sc(Cl)nc2C)cc1 79000566 FDVBPCFQNHHELV-UHFFFAOYSA-N 320.801 3.394 30 40 DGEB CC[C@H](c1ccc(F)cc1)N(C)CCCc1n[nH]c(N)c1C#N 89943776 BULKZKHSNBFMJY-MRXNPFEDSA-N 315.396 3.018 30 40 DGEB CCN(CC)C(=O)/C(=C\c1ccc(Br)cc1)C(C)=O 96941223 MLECAGQTEWRZBA-UVTDQMKNSA-N 324.218 3.290 30 40 DGEB O=C(O)C[C@@H]1S/C(=N/c2ccccc2)N(C2CCCC2)C1=O 102496406 NGQAXZVSNGQQJY-CMTMBAJVSA-N 318.398 3.035 30 40 DGEB Cc1ccccc1N1CCN(Cc2ccc(C#N)cc2F)CC1 122452106 YCVVXKNIHSHAII-UHFFFAOYSA-N 309.388 3.328 30 40 DGEB Cc1nsc(NC(=O)c2cccc3c2OCC3(C)C)c1C#N 298684154 QDMZHJYCLVTKQH-UHFFFAOYSA-N 313.382 3.246 30 40 DGEB COc1ccccc1NC(=O)CNc1ccc(Cl)c(C#N)c1 9387681 GYOFWNSXOPPNIB-UHFFFAOYSA-N 315.760 3.271 30 40 DGEB COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 19596591 UGPMSKGKYVDIRO-UHFFFAOYSA-N 323.392 3.396 30 40 DGEB CC1CCC(C)(NC(=O)[C@@H](C)Oc2cccc(C#N)c2)CC1 60338010 MFYMLLIZVRANLF-TXKKKEFDSA-N 300.402 3.411 30 40 DGEB N#Cc1ccc(F)c(CN2CC[C@H](CNc3ccccn3)C2)c1 65463783 FQJIOKGEPJVKFD-OAHLLOKOSA-N 310.376 3.026 30 40 DGEB C=C(Cl)CN(C(=O)c1cnns1)[C@@H]1CCc2ccccc21 71185066 YEAFJAFTGKEBIN-CYBMUJFWSA-N 319.817 3.420 30 40 DGEB Cc1nc(CC(C)C)c(C(=O)OCC2(C#N)CCOCC2)s1 97056591 ZCGOBZDHLZWYSR-UHFFFAOYSA-N 322.430 3.127 30 40 DGEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccccc2Cl)CC1 100950409 DVNIJBYEEQFPIB-KHELWOFDSA-N 319.836 3.091 30 40 DGEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ncccc1[N+](=O)[O-] 409100474 NTVUPGPMXBARJT-BOPDVPAVSA-N 313.273 3.009 30 40 DGEB CCc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1 1245180 LRRJSEPHXIRQGZ-YBFXNURJSA-N 316.368 3.286 30 40 DGEB COC(=O)c1ccc(COC(=O)CCc2ccc(C#N)cc2)cc1 25633713 BDFBKQFCOJTCRV-UHFFFAOYSA-N 323.348 3.021 30 40 DGEB C=C(C)Cn1nc(-c2ccc(Br)cc2)ccc1=O 44917803 HPKMGULXEMCQEP-UHFFFAOYSA-N 305.175 3.249 30 40 DGEB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cc(C#N)ccc1F 58424543 USIZLJSDFVSAEF-WBMJQRKESA-N 323.371 3.065 30 40 DGEB C#CCN(Cc1ccc(C)cc1)c1ccc(C#N)cc1[N+](=O)[O-] 62580506 BNDDOHVNZCLNMM-UHFFFAOYSA-N 305.337 3.415 30 40 DGEB C=CCCO[C@@H](C)C(=O)N[C@@H]1CCOc2c(Cl)cccc21 69358668 BDDPVQNNRBXTDY-SMDDNHRTSA-N 309.793 3.261 30 40 DGEB CC(C)Oc1ncc(C(=O)[C@H](C#N)c2ccccn2)cc1Cl 93244561 BSMADIFVIWXIEN-GFCCVEGCSA-N 315.760 3.407 30 40 DGEB N=C(N)/N=C(/C=C/c1ccccc1)C[C@H]1OC(=O)c2ccccc21 102917101 CWMNXFLZLZLNMY-GLJSMEESSA-N 319.364 3.336 30 40 DGEB C=CCN(C)C(=O)N[C@@H](C)c1ccc(-n2cc(C)cn2)c(F)c1 195570673 PURLTRPCXVVJSG-ZDUSSCGKSA-N 316.380 3.208 30 40 DGEB Cc1cccc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 257353152 PQBRXQUGVASQBU-UHFFFAOYSA-N 300.274 3.257 30 40 DGEB O=C(COc1cccc(/C=N\O)c1)Nc1ccccc1Cl 103608806 BBAGXHIMHRAELE-MFOYZWKCSA-N 304.733 3.166 30 40 DGEB CCOc1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1C 100512857 MKJWZAZXSNSARN-JZJYNLBNSA-N 322.368 3.276 30 40 DGEB C=CCNc1nc(C(=O)OCc2ccc(C#N)cc2F)cs1 11291101 OLVYWFNRHIQBNW-UHFFFAOYSA-N 317.345 3.109 30 40 DGEB O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 4416167 MAKLCKLUFVSVCF-DAFODLJHSA-N 310.305 3.083 30 40 DGEB biogenic,in-vitro C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@H](C)c1ccc(F)cc1 6401613 DXINPIHPOSGWMS-OLZOCXBDSA-N 312.344 3.342 30 40 DGEB Cc1ccc2c(c1)/C(=N/Nc1ccc3ccccc3n1)C(=O)N2 6614153 NDSYJJJLUYIQTE-UHFFFAOYSA-N 302.337 3.312 30 40 DGEB C[C@H]1CCC[C@@H](C)N1CC#CCN1C(=O)CCc2ccccc21 67319190 FUZKCGHDPOFQKV-CALCHBBNSA-N 310.441 3.232 30 40 DGEB COc1ccc(NCC(=O)Nc2cccc(C#N)c2)cc1Cl 7974568 GFRKEPVONISQJO-UHFFFAOYSA-N 315.760 3.271 30 40 DGEB Cc1coc2ccc(NC(=O)Nc3cc(C)n(CCC#N)n3)cc12 390835697 VGZZIRUGTIJZOF-UHFFFAOYSA-N 323.356 3.804 30 40 DGEB N#Cc1ccnc(N2CCN([C@H]3CCCc4ccccc43)CC2)c1 58014137 FFUAHIHCDKAKJH-IBGZPJMESA-N 318.424 3.153 30 40 DGEB CCOc1ccc(S(=O)(=O)Nc2ccccc2C)cc1C#N 16692168 WUQPFNDYXDIIRW-UHFFFAOYSA-N 316.382 3.066 30 40 DGEB N#Cc1cc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)nc2ccccc12 1889130293 UNYVXFIZPXWNJI-HUUCEWRRSA-N 318.424 3.027 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O 2049238359 KPRGOTLNGIBVFL-SWXRVVBXSA-N 302.414 3.058 30 40 DGEB CCOc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1 131734 COPGFZLAVGFJEM-UHFFFAOYSA-N 311.366 3.047 30 40 DGEB Cc1ccc(Cl)cc1NC(=O)C[n+]1cn(C)c2ccccc21 3301966 XZQOSCRGQDEXSK-UHFFFAOYSA-O 314.796 3.066 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 5764324 KYLCHXHHSBPYCB-GECNCUIPSA-N 316.441 3.448 30 40 DGEB biogenic,in-vitro COc1ccc(/C=N/NCc2ccccc2Cl)cc1[N+](=O)[O-] 8811497 UDDCUJVAAVRWBK-RQZCQDPDSA-N 319.748 3.381 30 40 DGEB COc1ccccc1-c1noc(CNc2ccc(C#N)cc2)n1 12549250 MIRFHUTWIDUIII-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB COc1cc(/C=C2\Oc3cc(O)ccc3C2=O)cc(Cl)c1O 16976108 GBMMNHQMBRNMPL-NSIKDUERSA-N 318.712 3.376 30 40 DGEB CCNC(=S)N/N=C/c1cc(Cl)c(OCC)c(Cl)c1 33659899 QIQNPTVEYIAKCG-FRKPEAEDSA-N 320.245 3.210 30 40 DGEB N#Cc1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1 42748863 YECJQIQGMIUOPI-UHFFFAOYSA-N 307.353 3.460 30 40 DGEB Cc1ncsc1C(=O)OC[C@H](C#N)Cc1ccc(F)cc1 71913757 KPZQEWSEJHMXAB-LBPRGKRZSA-N 304.346 3.130 30 40 DGEB CC(=O)O/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 85346697 WHZGFUNPMZFKQG-VIZOYTHASA-N 308.677 3.405 30 40 DGEB CC(=O)O/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 85346721 YEJUPUJUFRCMQU-VIZOYTHASA-N 308.677 3.405 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CC[C@@H]3CCC[C@@H]2O3)c([N+](=O)[O-])c1 104279004 GPDMNACHBQVVGQ-XMCBPAMNSA-N 320.305 3.002 30 40 DGEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C#N)[C@@H]2c2ccc(F)cc2)cc1 218598144 ZMOBMVJBZCQETI-IXDOHACOSA-N 315.369 3.214 30 40 DGEB Cc1ccc([C@@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218609825 WBQKXRNESJCULQ-KURKYZTESA-N 314.406 3.058 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cccc2cccnc12 660069032 WCCBHVXLSXCTIQ-GASCZTMLSA-N 314.410 3.107 30 40 DGEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 2063657 VFNZPQYRZCKLTJ-QGZVFWFLSA-N 315.369 3.201 30 40 DGEB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)c1 2758726 YPXVWZKAAGQUOJ-UHFFFAOYSA-N 318.258 3.295 30 40 DGEB Cc1ccc(NC(=O)C(=O)[C@H](C#N)c2ccccc2C)cc1C 6491564 GVZGQQVHTBXQPU-QGZVFWFLSA-N 306.365 3.427 30 40 DGEB C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OC)=C1C 8323748 JIJRDZNXJYDLNU-CQSZACIVSA-N 320.776 3.039 30 40 DGEB COc1c(Br)c(CC=O)c(OC)c2ccccc12 16697092 WCMLIWWASXNPFY-UHFFFAOYSA-N 309.159 3.361 30 40 DGEB CN(C)/C(=N/S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 17722383 VAMLEPOOHUGMBL-BMRADRMJSA-N 322.817 3.037 30 40 DGEB C=CCn1c(SCc2ccn(C)c(=O)c2)nc2ccccc21 53282999 LIBXOVRBJKOADR-UHFFFAOYSA-N 311.410 3.213 30 40 DGEB Cc1noc(C)c1NC(=O)CCCCOc1cccc(C#N)c1 71894103 UNEKTKXERMQZLC-UHFFFAOYSA-N 313.357 3.351 30 40 DGEB CCc1ccc(C/C(O)=N/S(=O)(=O)c2cc(C)oc2C)cc1 97377539 JPVMTFVVZIWQRQ-UHFFFAOYSA-N 321.398 3.347 30 40 DGEB BrC1(Br)[C@@]23CCC[C@]12C[C@@H]1O[C@H]1C3 104291099 PQOSPYSWBLXSDP-RBXMUDONSA-N 308.013 3.204 30 40 DGEB O=C[C@@H]1[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 218632237 YYFWHOWYBRBCND-PMPSAXMXSA-N 320.797 3.095 30 40 DGEB C=CCNC(=S)Nc1nc(C)cc(Nc2ccc(F)cc2)n1 225203200 SAUDMGHLSLYLKB-UHFFFAOYSA-N 317.393 3.140 30 40 DGEB CN(C(=O)C(F)(F)F)c1ccc(N2CCCCC2)c(C#N)c1 226280276 OCJSBKQOFJPMHD-UHFFFAOYSA-N 311.307 3.074 30 40 DGEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-] 409094618 DWGIRWGTKPNJON-NVNXTCNLSA-N 301.258 3.268 30 40 DGEB CCCCCCCCC(=O)c1c(OC)oc(/C=N/O)cc1=O 1559056 JMEQUZYFSTUQLR-GZTJUZNOSA-N 309.362 3.390 30 40 DGEB N#CCOC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 3563602 RTZMKFZYGUFGPA-UHFFFAOYSA-N 309.350 3.281 30 40 DGEB CN1/C(=C/C(=O)c2cccnc2)Sc2cc3c(cc21)OCO3 4750620 BMDWWVUTYIIADO-SOFYXZRVSA-N 312.350 3.077 30 40 DGEB COc1ccc(OC)c(/C=C2\Oc3cc(O)cc(C)c3C2=O)c1 6624214 QTAVRUWYTHFJBX-PXNMLYILSA-N 312.321 3.334 30 40 DGEB biogenic COc1cccc(O)c1C(=O)/C=C\c1ccc2c(c1)OCCO2 33376561 DNOSMGCNPGXFKZ-ALCCZGGFSA-N 312.321 3.068 30 40 DGEB Cc1ccc(OC/C(O)=N/c2nc(C(F)(F)F)n[nH]2)c(C)c1 36714139 ISANMTSUQPRJGK-UHFFFAOYSA-N 314.267 3.107 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CCC[C@@H]3CC[C@H]2O3)c([N+](=O)[O-])c1 43761605 YVCGQEGKXKZJAP-NDJXVFTJSA-N 320.305 3.002 30 40 DGEB C=CCNC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 48125403 PCTRQWMWFXKTHG-UHFFFAOYSA-N 320.352 3.118 30 40 DGEB C=CCN(Cc1cc([N+](=O)[O-])cc2c1OCOC2)C1CCCC1 53316513 CFAYVIBBUAQLOH-UHFFFAOYSA-N 318.373 3.392 30 40 DGEB COc1cc(C[C@H](C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1O 57523348 VHADBEWGJIYXFK-OAHLLOKOSA-N 324.380 3.339 30 40 DGEB C[C@H](Nc1snc(Cl)c1C#N)C(=O)Nc1ccccc1 71899593 IGDABBNEVUAMNT-QMMMGPOBSA-N 306.778 3.107 30 40 DGEB CC(C)(C)[C@@H](NS(=O)(=O)CCCC#N)c1cccc(F)c1 79020351 CNXZACSYUZFHQS-AWEZNQCLSA-N 312.410 3.136 30 40 DGEB COc1cc(F)c([C@@H](C)Nc2ccc(C#N)cn2)cc1OC 79311288 HOGNYYHQOCLQQI-SNVBAGLBSA-N 301.321 3.283 30 40 DGEB CN(C(=O)c1sccc1Br)c1ncccc1C#N 97085616 IBUKBQFLRAQHJW-UHFFFAOYSA-N 322.187 3.054 30 40 DGEB C#Cc1cccc(Oc2ccc(I)cn2)c1 685937528 JBHQOQYVUUNZIT-UHFFFAOYSA-N 321.117 3.460 30 40 DGEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(C)O 554 JYSKGJQTRZNVIX-MRGDDNICSA-N 316.441 3.016 30 40 DGEB N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2 514022 CGFYVZRWBJMHQR-UHFFFAOYSA-N 313.338 3.269 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1 546641 FYVLWKXURUOASA-INIZCTEOSA-N 311.312 3.315 30 40 DGEB COc1cc(Cl)cc(/C=N/Nc2ccc(C(=O)O)cc2)c1O 4647095 TYXSVEVXYYFHTJ-CAOOACKPSA-N 320.732 3.198 30 40 DGEB COc1ccccc1NC(=O)CO/N=C(\C)c1cccs1 4863447 UODKZDQIZCFXGF-GZTJUZNOSA-N 304.371 3.136 30 40 DGEB CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(O)cc2)c1C 8321375 TYZWEJIUZUISQH-JXMROGBWSA-N 313.353 3.410 30 40 DGEB C=CCNC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 46078373 WKURMBZCQSQLMM-UHFFFAOYSA-N 320.392 3.195 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CSc1cccc2cccnc12 57469190 XYHQLRIXFFFZBX-QGZVFWFLSA-N 313.426 3.381 30 40 DGEB COCc1c(C(=O)N(CC#N)C2CC2)sc2cccc(F)c12 68230992 LPSREBZYLWHZRS-UHFFFAOYSA-N 318.373 3.315 30 40 DGEB CN(CCC#N)C(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F 155619979 KSDCHUBOAGRPPO-NSHDSACASA-N 321.249 3.123 30 40 DGEB C=CCOc1ccc(NC(=O)C(=O)NCCCCCCC)cc1 408707691 CCSNQTQLBUCTHO-UHFFFAOYSA-N 318.417 3.277 30 40 DGEB Oc1cccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1 409030423 DDRIGZOPWKWFKM-DVZOWYKESA-N 304.165 3.106 30 40 DGEB C#CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 409082426 SNUQJVBHOXANON-LGMDPLHJSA-N 303.317 3.043 30 40 DGEB C=CCc1ccccc1OC[C@H](CN1CCCCC1)OC(C)=O 4015351 HNMXRGSFHXPKGG-SFHVURJKSA-N 317.429 3.212 30 40 DGEB O=[N+]([O-])c1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1 6866513 JRRHIAHKANMHRN-CNHKJKLMSA-N 310.235 3.455 30 40 DGEB COc1ccc2nc(C(=O)Nc3ccc(C#N)cc3)ccc2c1 12600374 KGYCXXXSHPGSFQ-UHFFFAOYSA-N 303.321 3.367 30 40 DGEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccccc1Cc1ccccc1 32774289 HODMOVOGIILYOM-OAHLLOKOSA-N 323.392 3.125 30 40 DGEB CC(C)C[C@@]1(C)CC(=O)N(Cc2ccc(C#N)cc2F)C1=O 77241169 ZXHSWDZKGVXTBC-KRWDZBQOSA-N 302.349 3.009 30 40 DGEB CN(C(=O)c1cc(C#N)c[nH]1)c1ccc(Oc2ccccn2)cc1 95407099 RYJXBINHEUANJV-UHFFFAOYSA-N 318.336 3.350 30 40 DGEB COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2F)c1C 4772771 IQXVSXSWELSBKG-CMDGGOBGSA-N 301.317 3.453 30 40 DGEB N#CCc1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)cc1 7919898 AOUINLGHNFSYKA-DLBZAZTESA-N 311.429 3.203 30 40 DGEB O=C1CCCC2=C1[C@H](c1ccccc1Cl)c1c(O)n[nH]c1N2 18195509 YGNPGVFFHYYLAQ-LBPRGKRZSA-N 315.760 3.333 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Nc1cccc2c1CCCC2 40005443 VVPAIWVIXZNMPS-AUUYWEPGSA-N 313.445 3.420 30 40 DGEB COc1ccc(OC)c(C[C@@H](C#N)C(=O)Nc2ccccc2)c1 49922151 XILNUNXPYFWTJJ-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB C[C@H](SCC(=O)N[C@@](C)(C#N)C1CC1)c1ccc(F)cc1 58244973 ZVXKBGZYOGBCDG-ZBEGNZNMSA-N 306.406 3.428 30 40 DGEB C=CCN(CC=C)C(=O)c1c(-c2ccccc2)noc1[C@H](C)O 225439342 OBAKSESRLLUGJT-ZDUSSCGKSA-N 312.369 3.209 30 40 DGEB biogenic,in-vitro Cc1nsc(NC(=O)c2cc(C)n([C@H](C)C3CC3)n2)c1C#N 333837258 MRNILXMCHLFRNL-SNVBAGLBSA-N 315.402 3.051 30 40 DGEB C=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O 409090941 RTQYGDPNLOXNBF-ACCUITESSA-N 318.398 3.492 30 40 DGEB CCCCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1 409327962 OGZHTBOIQGXWCF-OQLLNIDSSA-N 308.428 3.060 30 40 DGEB N#Cc1nc(COc2ccccc2Cl)oc1N1CCCC1 200337 GBIZYOMSKVEPEH-UHFFFAOYSA-N 303.749 3.379 30 40 DGEB C=CCc1ccccc1OC[C@@H](O)CN1[C@@H](C)CCC[C@@H]1C 3865295 WKGNRPVVXGGWCM-BQFCYCMXSA-N 303.446 3.418 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 12403571 IMTAQIPVTJOORO-XNTDXEJSSA-N 300.274 3.339 30 40 DGEB CC(C)NC(=O)Nc1ccc(CNCc2cccc(C#N)c2)cc1 48784971 SMIDEDMKOWLQOI-UHFFFAOYSA-N 322.412 3.378 30 40 DGEB C=CCn1c(SC[C@H]2CCCN(C)C2)nnc1-c1ccco1 70018450 WIOMYRCTZHQMFL-ZDUSSCGKSA-N 318.446 3.158 30 40 DGEB O=C1C[C@@H](c2ccccc2)C2=C(O1)C(=O)c1ccccc1C2=O 100790906 NPUBSAIVYMCWQP-AWEZNQCLSA-N 304.301 3.050 30 40 DGEB biogenic C=CCN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 224847621 UPQQJDZACXJPPY-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCC)cc1C#N 225822356 LEJAGAZTDHKPSN-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB CC(=O)C1=C(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)C[C@@H]2[C@H]1C2(C)C 4029127 QGQFDOSNUSNISV-ATNYBXOESA-N 309.409 3.425 30 40 DGEB biogenic Cc1cccc2c1C/C2=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4273493 GOSDXISNGAEMKJ-VKAVYKQESA-N 312.285 3.184 30 40 DGEB N#CCOc1ccc(NC(=O)c2cccc3cccnc23)cc1 19600211 SRAFCXBORQSFMO-UHFFFAOYSA-N 303.321 3.389 30 40 DGEB Cc1cccc2cc(C#N)c(NCCNC(=O)CC(C)(C)C)nc12 35312828 NEEJIDWZEPOYKZ-UHFFFAOYSA-N 324.428 3.379 30 40 DGEB CCNc1nc(CC)c(C(=O)N[C@@H](C#N)c2cccs2)s1 38218367 NQRFDNJEBWAUBL-JTQLQIEISA-N 320.443 3.193 30 40 DGEB in-vitro COc1ccc(OC)c(C(=O)N[C@@H](C#N)c2ccccc2C)c1 72285192 OZHXOQAZCWRCPJ-INIZCTEOSA-N 310.353 3.007 30 40 DGEB COc1cccc(C(=O)/C=C/c2ccc3nccnc3c2)c1O 95116821 LKJAHTQHWUEXLO-SOFGYWHQSA-N 306.321 3.240 30 40 DGEB Cn1c(=O)c(C(=O)/C=C/c2cccs2)c(O)c2ccccc21 100260809 ROJSRPRMUBBXPE-CMDGGOBGSA-N 311.362 3.202 30 40 DGEB CS(=O)(=O)Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1 100379639 AGCVHJHWPVFODF-MHWRWJLKSA-N 309.774 3.429 30 40 DGEB CC(=C/c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1 103442796 FDTHOQYEJBUJJE-LALPNIDTSA-N 306.413 3.293 30 40 DGEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)CCc2ccccc2)c1 103504000 IUWCOKRDYDDSAC-KRWDZBQOSA-N 306.365 3.275 30 40 DGEB N#C[C@@H]1[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 218056724 IEIZTNIIQRYPAC-HRCADAONSA-N 317.797 3.419 30 40 DGEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(N2CCCCC2)o1 409099707 SGWRHYRFKHEWTK-GZTJUZNOSA-N 315.333 3.019 30 40 DGEB C=C1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2[C@@H](O)[C@H]1CC3=O 1077996740 ONJRISGOJDDBNB-CJBWOVSKSA-N 316.441 3.304 30 40 DGEB biogenic N#Cc1ccc(CN2CCC(Oc3nccs3)CC2)c(F)c1 2087131596 PQDMCLIUTVXTMC-UHFFFAOYSA-N 317.389 3.197 30 40 DGEB CCc1cc[n+](CC(=O)Nc2ccc(Cl)cc2Cl)cc1 3338937 WQYMDWYSCOSPRP-UHFFFAOYSA-O 310.204 3.482 30 40 DGEB C=CCN1C(=O)/C(=C2/C(=S)Nc3ccccc32)SC1=S 4551687 PFQFINBPAVCQJM-KHPPLWFESA-N 318.448 3.197 30 40 DGEB N#Cc1ccc(F)c(COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c1 10868071 UJXKCPVUWJNTLJ-PBWFPOADSA-N 315.344 3.136 30 40 DGEB CC[C@H](O/N=C/c1ccccc1C)C(=O)Nc1cc(C)on1 16337967 MBJWUMPVSNMKNM-FBJMNJBLSA-N 301.346 3.059 30 40 DGEB CN(Cc1cnn(-c2ccccc2)c1)Cc1ccccc1C#N 16384161 KKKXQDLUFKJXAD-UHFFFAOYSA-N 302.381 3.376 30 40 DGEB C[C@@H]1C[C@@H]1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C 20751733 HGZBISYGOHEAKV-STYDFJLESA-N 313.397 3.066 30 40 DGEB CC/N=C1/S/C(=C/c2cccc(OC)c2OC)C(=O)N1CC 27530321 YLAWWKNLHSLKCT-VTRAWOOYSA-N 320.414 3.016 30 40 DGEB Cc1cccc(Cn2cc(NC(=O)c3cccc(C#N)c3)cn2)c1 32610069 DZPUZMZBOHJVAV-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB COc1ccc([C@@H](C)NC(=O)c2cccc(C#N)c2)cc1OC 45381341 VMCWNTYEDSDBGC-GFCCVEGCSA-N 310.353 3.066 30 40 DGEB COc1ccc(OCCCNc2ncc(C#N)cc2Cl)cc1 60372317 VZOUVBHDIFHZMX-UHFFFAOYSA-N 317.776 3.496 30 40 DGEB COc1cc(/C=C/C(=O)c2scnc2C)cc(OC)c1O 63941705 BIFPEDCFJPYEES-SNAWJCMRSA-N 305.355 3.070 30 40 DGEB C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1cccc(F)c1C#N 75140115 MWTRZQPDQLFVPO-KDOFPFPSSA-N 324.403 3.415 30 40 DGEB N#Cc1cc(F)ccc1CN1CCC[C@H]1c1noc(C2CC2)n1 76047632 HBGDVEYQRGCVJZ-HNNXBMFYSA-N 312.348 3.295 30 40 DGEB Cc1ccc([C@H]2OCCC[C@H]2CNc2nccnc2C#N)cc1 78677993 FORDXUGXDOYJIL-DOTOQJQBSA-N 308.385 3.237 30 40 DGEB C=CCN(C(=O)c1ccnc(O[C@@H]2CCOC2)c1)c1ccccc1 97109504 ALUZCJIJBBONPW-QGZVFWFLSA-N 324.380 3.082 30 40 DGEB CCOc1cc(OCC)c(C(=O)CC#N)cc1Br 106679538 OTIZHJQQZCUHSF-UHFFFAOYSA-N 312.163 3.343 30 40 DGEB CCOC(=O)c1sc(Cc2ccc(F)cc2)c(C#N)c1N 225850310 NKLQTTZWODZBNU-UHFFFAOYSA-N 304.346 3.109 30 40 DGEB CC/N=C1/S/C(=C/c2cc3c(cc2C)OCO3)C(=O)N1CC 408931625 ODMFGHSOIQRADC-NUALOOOOSA-N 318.398 3.036 30 40 DGEB CCOc1cc2c(cc1/C=N\c1ccc(C(=O)O)cc1)OCO2 409099879 MMJBMPXYKMEDHG-NVMNQCDNSA-N 313.309 3.263 30 40 DGEB C[C@@H](/N=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1COc2ccccc2O1 4309422 LUOMUELPGBIZEJ-BANARVHJSA-N 312.325 3.242 30 40 DGEB CNC(=N)N/N=C(/C)c1ccc2c(c1)Cc1cc(Cl)ccc1-2 5664489 OJVBAHXCEISAJN-FBHDLOMBSA-N 312.804 3.379 30 40 DGEB CCNC(=S)N/N=C/c1c(OCC)ccc2ccccc12 7008223 OKABQXAYRIOHLJ-WOJGMQOQSA-N 301.415 3.056 30 40 DGEB O=[N+]([O-])c1ccc(/C=N\Nc2cnnc(Cl)c2Cl)cc1 31658684 DDDGZOLZZFQTJM-RZNTYIFUSA-N 312.116 3.138 30 40 DGEB CC(=O)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 39557341 OTDYGJIWNZNURM-MDBUFAAASA-N 311.337 3.492 30 40 DGEB N#Cc1ccc(NCc2cccc(OC[C@H]3CCCO3)c2)nc1 52453431 NXAMXSOFVHEXLD-QGZVFWFLSA-N 309.369 3.123 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2ccccc2C)c(OC)c1 57524952 XRUSVRGBWXNOMB-OAHLLOKOSA-N 324.380 3.333 30 40 DGEB N#C[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-] 78996755 AVFRTINFHUSBRX-WPRPVWTQSA-N 310.151 3.461 30 40 DGEB CC(C)(C)OC(=O)N1CCC[C@](C=O)(Cc2ccccc2)C1 95919610 RYKZPBCSKYPTSO-SFHVURJKSA-N 303.402 3.445 30 40 DGEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1 102586403 JSZJUJDXKRRPLJ-BLEHOAAXSA-N 301.346 3.388 30 40 DGEB CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809062 VGKDMKMZMGIPEV-ACJLOTCBSA-N 316.401 3.491 30 40 DGEB C=CCn1c(C)csc1=Nc1ccc(C(=O)OCC)cc1 263632404 IQIXMAVKRCRVRE-UHFFFAOYSA-N 302.399 3.453 30 40 DGEB C[C@H](Oc1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1)C(=O)O 408856179 PMZFGCHKEMZYND-MTUBTWAWSA-N 314.297 3.197 30 40 DGEB CC1CCC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 575444425 BRCSUXNIJXCKTP-UHFFFAOYSA-N 304.243 3.009 30 40 DGEB CCC(=O)N(Cc1ccccc1)c1nc(C)cc(COC)c1C#N 1430866 MAXZJBAHQOAWEB-UHFFFAOYSA-N 323.396 3.351 30 40 DGEB CSc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 3448162 BMLZXVQSXSPWEF-UHFFFAOYSA-N 304.396 3.081 30 40 DGEB C#CCOc1c(Br)cc(Br)cc1C=O 4739235 ZRXDFPMUWRDHKB-UHFFFAOYSA-N 317.964 3.036 30 40 DGEB COc1cc(C#N)cc(Cl)c1OCC(=O)N1CCCCCC1 6126647 XTXSVBRSXPZRLS-UHFFFAOYSA-N 322.792 3.002 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)COc1cccc(Cl)c1 25101939 IMLZMPVWGZIQIE-UHFFFAOYSA-N 314.772 3.249 30 40 DGEB Cc1cc(/C=C2\N=C(c3cccs3)OC2=O)c(C)n1CC#N 58023252 RUSRENNKHVNQCT-LCYFTJDESA-N 311.366 3.035 30 40 DGEB COc1ccc(CC[C@@H](C)NC(=O)C2(C#N)CCCC2)cc1 58344772 LPMCUKYCQOSUAF-CQSZACIVSA-N 300.402 3.216 30 40 DGEB CCCc1ccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)cc1 64102240 ZOTQWXABNXFVPL-MRXNPFEDSA-N 322.412 3.447 30 40 DGEB O=C(/C=C/c1cn(-c2ccccc2)nc1C(=O)O)c1ccccc1 72238892 YNUSOEGTVJQPJA-VAWYXSNFSA-N 318.332 3.467 30 40 DGEB Cc1nc([C@@H]2CCCCCN2C(=O)c2cccc(C#N)c2)no1 96001177 SAQIKIMKASPMKV-HNNXBMFYSA-N 310.357 3.007 30 40 DGEB C#CC[C@@H](OC(=O)c1cnn(C2CCOCC2)c1C)C(C)(C)C 97103242 QQJRWYDGSFDBOD-MRXNPFEDSA-N 318.417 3.138 30 40 DGEB CCn1c(=O)c(/C=N/c2cccc(N)c2)c(O)c2ccccc21 103461949 ZUSIWHASIIITLC-RGVLZGJSSA-N 307.353 3.060 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CO1 118936541 GJTXTWKSFQDVKQ-UVUQPNECSA-N 318.457 3.290 30 40 DGEB COc1ccccc1-c1nc(B2OC(C)(C)C(C)(C)O2)cs1 198091847 BMFKMVBIJBUKSW-UHFFFAOYSA-N 317.219 3.118 30 40 DGEB CCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C#N 225808529 ROGOGQWWKCXHRV-FZKQIMNGSA-N 316.401 3.491 30 40 DGEB N#Cc1c(Cc2cccc(F)c2)nn(Cc2ccccc2)c1N 225838691 KOSQMAQOOATKPX-UHFFFAOYSA-N 306.344 3.115 30 40 DGEB C#CCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 1889056388 JRIRETIYVLFBNL-UHFFFAOYSA-N 319.335 3.313 30 40 DGEB COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2)c1 550981 PPHASTBVBXTKJM-KRWDZBQOSA-N 323.348 3.184 30 40 DGEB Cc1ccc(/C=N\n2c(S)nnc2-c2ccccc2)s1 1258288 VDISWKWPFNKYQH-DHDCSXOGSA-N 300.412 3.486 30 40 DGEB Cc1ccccc1[C@@H](C#N)C(=O)C(=O)Nc1cccc(Cl)c1 6491566 ICIFMZDRDVSQMW-OAHLLOKOSA-N 312.756 3.463 30 40 DGEB Cc1cc(C)nc(N/N=C/c2c(C)nn(-c3ccccc3)c2C)n1 7890888 FWCQITIBHBAGKN-YBFXNURJSA-N 320.400 3.342 30 40 DGEB O=C1N(O)c2cccnc2OC1(c1ccccc1)c1ccccc1 16477876 QXAKOPSEUMBEPN-UHFFFAOYSA-N 318.332 3.140 30 40 DGEB N#CCN(C(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1)C1CC1 65895124 CGUKXKDKLVXSIF-LZCJLJQNSA-N 314.772 3.187 30 40 DGEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1ccc(C)o1)C2 96050003 QHJXKBOTCFSNHB-GOSISDBHSA-N 302.418 3.121 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)N[C@@H]2C[C@H]2c2ccccc2)c1 96439476 ZVFISXPAOCVFBE-DOTOQJQBSA-N 309.344 3.053 30 40 DGEB Cc1cc(C(=O)O)ccc1/N=C/c1cc([N+](=O)[O-])ccc1O 409111765 BZEIXXPYIJBWCZ-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB Cc1cc(C)c(C#N)c(OC(=O)c2c(F)cc(F)cc2F)n1 1391653 MDKYUINBRBDVHT-UHFFFAOYSA-N 306.243 3.207 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccc(O[C@H]2CCOC2)cc1 95399957 FKKGHPWCSXAWPP-INIZCTEOSA-N 304.390 3.284 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2cc(Cl)ccc21 101101958 FFJWXDDUVNMVQX-SDXDJHTJSA-N 316.744 3.074 30 40 DGEB N#C[C@H](c1ccccc1)N1CCN([C@H](C#N)c2ccccc2)CC1 20265566 BQMAPKIOAZYROR-WOJBJXKFSA-N 316.408 3.134 30 40 DGEB N#Cc1nccnc1N[C@H]1CCCc2cn(C3CCCC3)nc21 96002498 XVYONEQEIBSFOR-AWEZNQCLSA-N 308.389 3.149 30 40 DGEB C=C(C)Cn1c(=S)[nH]c2ccc(Br)cc2c1=O 5817045 GUKWMILUKXTRIG-UHFFFAOYSA-N 311.204 3.398 30 40 DGEB Cc1nc([C@@H]2CCCN2c2nc(C(F)(F)F)ccc2C#N)no1 84281071 PMMNTMOUIRUCBB-JTQLQIEISA-N 323.278 3.005 30 40 DGEB C=CC(C)(C)C(=O)[C@H](Oc1ccc(Cl)cc1)n1cnnc1 39415041 XGVPVUQEOVBIIX-AWEZNQCLSA-N 305.765 3.290 30 40 DGEB CC1CCN(c2c(N)cc(C#N)n2Cc2ccc(F)cc2)CC1 225866868 XINZTEDPOFJFTH-UHFFFAOYSA-N 312.392 3.366 30 40 DGEB N#Cc1c(C(F)(F)F)nc2ccc(Br)cc2c1N 40448439 VBMKWVWUHPZGBC-UHFFFAOYSA-N 316.080 3.470 30 40 DGEB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC)c(C#N)c1 225842500 REOHMWAOSKOPCG-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(F)cc1 67030 MHCKXZPHLUVGDF-OAHLLOKOSA-N 312.348 3.075 30 40 DGEB CCN(Cc1ccccc1)c1nn(-c2ccccc2F)nc1C#N 256047987 PWQLSWCECJACRL-UHFFFAOYSA-N 321.359 3.305 30 40 DGEB Cc1ccc(S(=O)(=O)OCCCOCc2ccccc2)cc1 38304973 YGZXNDJSKZOMQS-UHFFFAOYSA-N 320.410 3.307 30 40 DGEB in-vitro COC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)=O 3066860 DGXOMGDXITXFAI-ZROIWOOFSA-N 315.281 3.000 30 40 DGEB CCCC/N=C(/N)SCCCCS/C(N)=N/CCCC 17299751 OKXAOYXEUPFXJV-UHFFFAOYSA-N 318.556 3.463 30 40 DGEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)on1 12422396 LKGPWTMGVGJCLT-QMMMGPOBSA-N 301.371 3.293 30 40 DGEB O=C1Nc2ccc(Br)cc2/C1=C/C(=O)c1ccco1 32646583 AFJQYAZOLPYPOT-YFHOEESVSA-N 318.126 3.261 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2ncccc2c1 102801963 FFNCISKEQZFEPB-RVDMUPIBSA-N 316.316 3.333 30 40 DGEB O=C1C=C([C@@H](O)c2cc(Cl)ccc2O)C(=O)c2ccccc21 1688853 PGEPVJBGYZTGLA-KRWDZBQOSA-N 314.724 3.085 30 40 DGEB CCN(CC)CCN(Cc1ccccc1)c1ncccc1C#N 79076459 VZNQEZSAHPREFC-UHFFFAOYSA-N 308.429 3.302 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\[C@@H]3CC[C@@H](C3)C2(C)C)cc1 4972829 JFPHEIPKRGLKAT-BLCHQYFCSA-N 306.431 3.085 30 40 DGEB COc1cccc(C2=NOC(=O)/C2=C\c2ccccc2OC)c1 101661015 XNNFLMYVZDJYIH-PTNGSMBKSA-N 309.321 3.048 30 40 DGEB C/C(=N/NC(=S)N/N=C(/C)c1ccccc1)c1ccccc1 4018015 SZTKCVPMEZUKBC-SXQSXHJWSA-N 310.426 3.299 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@@H](O)C4)[C@H]3CC[C@@]21C 83292008 XSQAQKNJHGGMRV-VWJUVAHCSA-N 300.442 3.428 30 40 DGEB COc1ccc(S(=O)(=O)OC23CC4CC(CC(C4)C2)C3)cc1 220790543 FYBHBKJHFPJVMH-UHFFFAOYSA-N 322.426 3.369 30 40 DGEB C[C@H](CC#N)N(C)C(=O)CCCC(=O)c1ccc(Cl)cc1 96408435 VLGHZNCXOISXGN-GFCCVEGCSA-N 306.793 3.454 30 40 DGEB COc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F 642814623 NPBDDFMWACDIOI-UHFFFAOYSA-N 320.091 3.152 30 40 DGEB C=CCc1ccccc1OC[C@H](O)CN1C[C@@H](C)C[C@@H](C)C1 12170080 SGJBLJQBDGOGHY-SOLBZPMBSA-N 303.446 3.133 30 40 DGEB C[C@H](Oc1ccc(C(=O)/C=C/c2ccsc2)cc1)C(=O)O 16390654 VMTNMAMKGVBLLH-FOKSMMDQSA-N 302.351 3.496 30 40 DGEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccn1 532816 SYOATIFUGLVKLS-UHFFFAOYSA-N 316.430 3.233 30 40 DGEB Cc1cc(C)nc(N/N=C/c2cc(Br)ccc2O)n1 5158008 OHGBRHOHCXGAIT-VIZOYTHASA-N 321.178 3.008 30 40 DGEB N#Cc1ccc(C(=O)Nc2cccc(Oc3ncccn3)c2)cc1 32027784 HFVNQEZXBVGUHU-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB O=[N+]([O-])c1cccc(/C=N/Nc2ccc3ccccc3n2)c1O 33849272 RLGCDBYMJUKHRX-LICLKQGHSA-N 308.297 3.295 30 40 DGEB in-vitro Cc1cc(NC(=O)c2ccc(OCC3CC3)cc2)n(CCC#N)n1 58190585 LDGPEUDWCSCSHV-UHFFFAOYSA-N 324.384 3.146 30 40 DGEB CC(C)(C)c1ccc([C@@H](C#N)NC(=O)C2CCOCC2)cc1 66397340 PDZHIKLBNHZHKP-MRXNPFEDSA-N 300.402 3.092 30 40 DGEB CCOC(=O)c1cnc2c(C#N)cccc2c1Br 85386451 IWZFYOKQALJOIQ-UHFFFAOYSA-N 305.131 3.046 30 40 DGEB COCCn1cc(/C=C2\C(=O)c3ccccc3S[C@H]2C)cn1 96035258 BLRRNMPIHRVBLQ-ZENNRRHLSA-N 314.410 3.290 30 40 DGEB CN(C)c1ccc(C=C2/C(=N/O)c3ccccc3/C2=N\O)cc1 104165699 XBVIKXVKRQGMRM-XPWSMXQVSA-N 307.353 3.206 30 40 DGEB CC[C@H](C)Oc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 225812997 UFONKEPHGUHDPS-SGTLLEGYSA-N 316.401 3.489 30 40 DGEB C=CC[C@@H](CC)NC(=O)Nc1cccc(N(C)C(=O)NCC)c1 390835621 SRHGUVUNIONRCH-CYBMUJFWSA-N 318.421 3.329 30 40 DGEB Cc1ccc(-c2cc(NC=C3C(=O)CC(C)(C)CC3=O)n[nH]2)cc1 408919964 FURRSSKUUUCPLW-UHFFFAOYSA-N 323.396 3.639 30 40 DGEB COC(=O)c1ccc(NC(=S)NN=C2CCCCC2)cc1 136298 ONAIFVCVEFUNHQ-UHFFFAOYSA-N 305.403 3.080 30 40 DGEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3C[C@@H]12 4087970 VMSHHLDIVCLEKR-OGJJZOIMSA-N 303.446 3.396 30 40 DGEB biogenic C[C@H]1C[C@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1 5523576 RZTCWGHNFVZSEU-AFWDEOAXSA-N 314.145 3.332 30 40 DGEB N#C[C@@H](NCCCN[C@@H](C#N)c1ccccc1)c1ccccc1 17354127 XAFKUFBCHDDUNT-KDURUIRLSA-N 304.397 3.085 30 40 DGEB N#Cc1ccsc1NC(=O)CC1(CC(=O)O)CCCCC1 24151211 MIYSHYGBYAAGKE-UHFFFAOYSA-N 306.387 3.374 30 40 DGEB CCc1cccc(OCC(=O)N(C)Cc2cccc(C#N)c2)c1 25101148 MUWXONFWCDWPPC-UHFFFAOYSA-N 308.381 3.158 30 40 DGEB COc1cc(C(=O)/C=C/c2ccc3nccnc3c2)ccc1O 32912331 IACKYNGEGNVMIK-ZZXKWVIFSA-N 306.321 3.240 30 40 DGEB C=CCNC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)N1 49171365 LKTRERPULPOFRY-IRXDYDNUSA-N 311.429 3.072 30 40 DGEB biogenic,in-vitro Cc1cc(NC(=O)/C=C/c2c(F)cccc2F)n(CCC#N)n1 58282626 QNSMBTMFLIVKAG-VOTSOKGWSA-N 316.311 3.035 30 40 DGEB Cc1ncc(CO)c(/C=N/c2ccccc2C(F)(F)F)c1O 67240528 JRRCKXWDRQJZSR-IFRROFPPSA-N 310.275 3.357 30 40 DGEB N#Cc1nccnc1N[C@H](c1cccc(F)c1)c1ccccn1 95980030 UGYOEWNCLAWVRC-MRXNPFEDSA-N 305.316 3.084 30 40 DGEB CCCSc1nc(N)c(C#N)c(Cc2ccccc2F)n1 223674542 JOAPAEOGKJZZHH-UHFFFAOYSA-N 302.378 3.162 30 40 DGEB Cc1ccc(C)c(NN=C(C(N)=O)c2nc3ccccc3s2)c1 254294217 YPZFKBZVVJAXNX-UHFFFAOYSA-N 324.409 3.215 30 40 DGEB N#CCC[C@H]1CC[C@H](N=c2c([N+](=O)[O-])c[nH]c3ccoc23)CC1 2362797554 DVEHMBUABXXVPX-HAQNSBGRSA-N 314.345 3.432 30 40 DGEB CN(CC(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 3582808 PSTSJCTYFQAZHU-UHFFFAOYSA-N 311.410 3.183 30 40 DGEB Cc1cccc(C)c1NC(=O)C(=O)CC(=O)/C=C/c1ccccc1 5398233 FQVCPZHNWQFZFA-VAWYXSNFSA-N 321.376 3.484 30 40 DGEB Cc1cc(N=[N+]=[N-])nc(NS(=O)(=O)c2ccccc2Cl)n1 13739429 SCFBILVGMDFHMG-UHFFFAOYSA-N 324.753 3.181 30 40 DGEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1cccc(OC)c1)O2 16742561 UJFDZVAYBDIVRZ-SXGWCWSVSA-N 310.305 3.098 30 40 DGEB biogenic C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(F)(F)F)cc1 20503777 QFFIVUOEHVSEFL-YQQAZPJKSA-N 322.374 3.139 30 40 DGEB biogenic,in-vitro C=CCS[C@@H]1Nc2sc3c(c2C(=O)N1CC=C)CCC3 51353969 RVIFOFPYAMNZLL-OAHLLOKOSA-N 306.456 3.493 30 40 DGEB CC(=O)N1CCCN(Cc2cc(C#N)ccc2F)c2ccccc21 81167698 GLCLYWTUJHJWMP-UHFFFAOYSA-N 323.371 3.461 30 40 DGEB COc1ccc2c(CC(=O)N[C@](C)(C#N)CC(C)C)coc2c1 95393524 ATJCGSBUKXXKRP-SFHVURJKSA-N 314.385 3.428 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)C)c(C)c1 102588521 SLLAUBGBUPWBPY-ISLYRVAYSA-N 316.426 3.001 30 40 DGEB N#C[C@H](C(=N/O)/C(=N/O)[C@H](C#N)c1ccccc1)c1ccccc1 104286007 QMGCWINKDOTCDD-DEPSCPTASA-N 318.336 3.262 30 40 DGEB C[C@H](NC(=O)CO/N=C/c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2 107445642 IEAPLAHGKCBITI-USIDETATSA-N 306.431 3.040 30 40 DGEB O/C(=N/Cc1ccc2c(c1)COC2)N[C@@H]1CCCC(F)(F)C1 330360330 XACCUNJCWHSACH-CQSZACIVSA-N 310.344 3.298 30 40 DGEB CCOc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1CC#N 13786391 OPIRVTSKGXCTKJ-QXAKKESOSA-N 314.429 3.277 30 40 DGEB CC(C)Cc1nc(C#N)c(N/N=C/c2cccc([N+](=O)[O-])c2)o1 15230889 FSRKQZDTJGLVOS-RQZCQDPDSA-N 313.317 3.099 30 40 DGEB COc1ccccc1N1CCN(c2cccc(F)c2C#N)CC1 7902630 BJNBUNWBNIDNMZ-UHFFFAOYSA-N 311.360 3.033 30 40 DGEB N#Cc1ccc(COC(=O)c2cc(Cl)c3c(c2)OCO3)cc1 8186181 YQYSFNULHAEDCE-UHFFFAOYSA-N 315.712 3.297 30 40 DGEB Cc1cc(C)c(C#N)c(NC2CCN(C(=O)CC(C)C)CC2)n1 89599250 PZMIGXXRLDYOOQ-UHFFFAOYSA-N 314.433 3.019 30 40 DGEB COc1cc(C)c(/C=N\c2ccc(O)c(C(=O)O)c2)cc1OC 408548399 HRHZNYNOXHIIBW-NVMNQCDNSA-N 315.325 3.167 30 40 DGEB C=CCn1c(CC(=O)OCC)cs/c1=N\c1ccc(C)cc1 27525962 VNMVHGGTMHPCJF-ZCXUNETKSA-N 316.426 3.382 30 40 DGEB C#CCOC(=O)c1ccc(OCc2cccnc2)c(Cl)c1 216845012 JATINNCSTNHUOL-UHFFFAOYSA-N 301.729 3.104 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 70030107 HDXMSXHYBPLBLF-HTQZYQBOSA-N 308.186 3.013 30 40 DGEB COCCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1 44027697 SLSNOVYMMNZMFL-IZZDOVSWSA-N 307.349 3.480 30 40 DGEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1ccc(Cl)cc1 223751152 LOHDJFYCPDAEBN-UHFFFAOYSA-N 307.687 3.387 30 40 DGEB C=CCOc1c(OCC)cc(Br)cc1C(=O)O 225281857 STPZYNNPJBTODQ-UHFFFAOYSA-N 301.136 3.111 30 40 DGEB O=C(/C=C/c1cc([N+](=O)[O-])ccc1OC(F)F)c1cccnc1 58191542 BTCRICBADZADQB-HWKANZROSA-N 320.251 3.487 30 40 DGEB CC(=O)c1cccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 5632309 UXUVPGKWOUSQDD-UHFFFAOYSA-N 307.265 3.333 30 40 DGEB N#Cc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 3459477 XJCWNPWVTMLLSH-KRWDZBQOSA-N 323.396 3.108 30 40 DGEB CCCOc1ccc(C(=O)O/N=C(\N)c2ccc(C)cc2)cc1 7668808 RMNNVHLMQQDBFQ-UHFFFAOYSA-N 312.369 3.261 30 40 DGEB CCC1CCC(NCCCCCc2n[nH]c(N)c2C#N)CC1 9378185 AABYHVYSCZDUDF-UHFFFAOYSA-N 303.454 3.135 30 40 DGEB Cn1/c(=N/N=C/c2ccc(F)c(F)c2)sc2ccccc21 12592228 NJCYMGFSRADLLX-DOSZSBMMSA-N 303.337 3.453 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1 22864859 FTKCWGYAULFYNS-UHFFFAOYSA-N 319.364 3.047 30 40 DGEB CC[C@](C)(C#CCN1CCCC[C@@H]1c1cccnc1)OC(C)=O 55243831 ZENQODAVRHWOBM-RTBURBONSA-N 314.429 3.344 30 40 DGEB CC(=O)Nc1cc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)ccc1F 78612138 YPZSXEPICKCXAV-IUODEOHRSA-N 304.321 3.023 30 40 DGEB CCOc1cc([C@H](OC[C@H]2CO2)C(F)(F)F)ccc1OC 95095991 INPQCAZGXJXNSW-MFKMUULPSA-N 306.280 3.113 30 40 DGEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cccs1)C2 96056879 ITEMVUHEZLHWGI-SJORKVTESA-N 307.459 3.322 30 40 DGEB COc1cc(/N=C2/C(=O)N3CCCc4cccc2c43)cc(OC)c1 100417567 LKFIXXRCZOPEIP-LVZFUZTISA-N 322.364 3.117 30 40 DGEB CCOC(=O)c1c(NC=C2C(=O)CCCC2=O)sc(C)c1C 101010327 NPGYHFICKXAQSA-UHFFFAOYSA-N 321.398 3.160 30 40 DGEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2ccccc2)C1 225867662 JIZYDKHLTJQHRG-GASCZTMLSA-N 308.429 3.473 30 40 DGEB COc1cc(/C=N/Nc2ccc(C)cc2C)cc(OC)c1O 4933130 CEBDXZGKGRILED-VCHYOVAHSA-N 300.358 3.472 30 40 DGEB C=CCn1c(S[C@H](C)C#N)nnc1-c1ccccc1OC 5131430 VMFGUKIAPGNHKI-LLVKDONJSA-N 300.387 3.144 30 40 DGEB O=C(O/N=C1\C(=O)N(c2ccccc2)c2ccccc21)C1CC1 5483720 KQJYRGUCGGJASS-MNDPQUGUSA-N 306.321 3.022 30 40 DGEB N#Cc1ccc(C(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1 6637592 OEENGKQQTIYECT-UHFFFAOYSA-N 305.333 3.087 30 40 DGEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc21 6820836 FZTLUMKCCYAFKC-UHFFFAOYSA-N 311.772 3.213 30 40 DGEB C=CCn1nnnc1NCc1ccc(OCc2ccccc2)cc1 6856411 FFECZBKASFBRHU-UHFFFAOYSA-N 321.384 3.050 30 40 DGEB C[C@H](NC(=O)COc1ccc(C#N)cc1Cl)c1ccco1 7858068 DBPJBNQPULCKEU-JTQLQIEISA-N 304.733 3.061 30 40 DGEB C=CCNc1nc(-c2ccc(CCNC(C)=O)cc2)c(C)s1 9533466 JCJBYRUBJLCMFA-UHFFFAOYSA-N 315.442 3.395 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)cc1 27916499 VXBNDBIIYUDVOQ-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB C=CCCOCC(=O)Nc1ccnn1Cc1ccc(Cl)cc1 58018572 VDXJTGTUVIXNQN-UHFFFAOYSA-N 319.792 3.116 30 40 DGEB Cc1ccc(C(=O)Cn2ncc3cc(C#N)c(C#N)cc32)cc1C 66088326 FHYTWKGAVFTDRO-UHFFFAOYSA-N 314.348 3.279 30 40 DGEB Cc1ccccc1[C@@H](C#N)NC(=O)CCn1ccnc1C(C)C 96444697 FLLQZQWVMPTVRW-MRXNPFEDSA-N 310.401 3.086 30 40 DGEB Cc1ccn(Cc2ccc(Cl)c3cccnc23)c(=O)c1C#N 97114933 WKCFKFTWKRDKPX-UHFFFAOYSA-N 309.756 3.278 30 40 DGEB C[C@@H](NC(=O)N1CCCC[C@H]1c1cn[nH]c1)c1ccc(C#N)cc1 104378141 GQFVIJFREMZJJJ-DYVFJYSZSA-N 323.400 3.279 30 40 DGEB CC(=O)N1CCC[C@H](c2nc(-c3cccc(C#N)c3)cs2)C1 158393275 KXVRGRQHFVPMGY-HNNXBMFYSA-N 311.410 3.408 30 40 DGEB COc1ccc(C=Nn2c(S)nnc2-c2ccc(C)cc2)cc1 253617012 VWVIYTHIOOHCDV-UHFFFAOYSA-N 324.409 3.433 30 40 DGEB C#CCOc1ccc2ccccc2c1/C=N/n1cnnc1SC 408808973 GCGVFPAUUXWOMG-YBFXNURJSA-N 322.393 3.047 30 40 DGEB COC(=O)c1ccc(C)c(/N=C/c2cccc([N+](=O)[O-])c2O)c1 409073120 OZNOEJBJPHRISL-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB COc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1 555424 GEAKAZYUPYUDMB-UHFFFAOYSA-N 305.337 3.160 30 40 DGEB O/N=C1\c2ccccc2-c2ccc(I)cc21 1042009 UPRXIRXLYQIHGY-FYWRMAATSA-N 321.117 3.498 30 40 DGEB C/C(=N\OC(=O)Nc1ccccc1C(=O)O)c1cccs1 5725427 VMGQCJGHABXDPG-CXUHLZMHSA-N 304.327 3.419 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)cc2)NC(=S)N1 13637237 CAMHXCWGYHRLFC-MRXNPFEDSA-N 324.405 3.068 30 40 DGEB Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccc2F)n1 48366981 ZCWCDCSDIIVJOD-UHFFFAOYSA-N 320.327 3.444 30 40 DGEB COc1ccccc1[C@@H](C)N[C@@H](C)C(=O)Nc1ccccc1C#N 57679403 VLNSERAETLKFLW-KGLIPLIRSA-N 323.396 3.245 30 40 DGEB C[C@H](Cc1ccc(O)cc1)N(C)C(=O)Nc1cccc(C#N)c1 79100274 XSJOVNQCFYNFHH-CYBMUJFWSA-N 309.369 3.359 30 40 DGEB C#CCOc1ccccc1OC(=O)c1ccc(-n2ccnc2)cc1 95393060 RHVAFYWYUGJUTH-UHFFFAOYSA-N 318.332 3.104 30 40 DGEB O=C1c2ccccc2C(=O)N1CCCC#Cc1cc(Cl)ccn1 98175339 RSDGBCIJSNQNIQ-UHFFFAOYSA-N 324.767 3.163 30 40 DGEB CCCSc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1 101372437 AHAPAHYEVREGHS-OAHLLOKOSA-N 316.426 3.134 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118913917 GJIBJVBLAWRXQL-BAUWWDCUSA-N 316.441 3.448 30 40 DGEB biogenic,in-vitro N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCCC1 794767 UTLVWJSMKNNXBA-UHFFFAOYSA-N 301.321 3.255 30 40 DGEB CN(C)c1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1 3141815 HHCGFOUSYZUBCR-UHFFFAOYSA-N 307.349 3.186 30 40 DGEB COc1ccccc1-c1cc(NC(=O)c2cccc(C#N)c2)[nH]n1 58323655 POPHGZTVLJMFPF-UHFFFAOYSA-N 318.336 3.209 30 40 DGEB CCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N 2736314 VMPUTSIOQBCSAQ-UHFFFAOYSA-N 307.419 3.149 30 40 DGEB COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC#N 5128134 XGWOCOPXCUBDKO-KRXBUXKQSA-N 309.321 3.199 30 40 DGEB COCC[C@H](NC(=O)c1sccc1C#N)c1ccc(C)o1 95465858 BGGKVWCQCMYNDA-LBPRGKRZSA-N 304.371 3.029 30 40 DGEB CC[C@@H](C(=O)OC)N(C(=O)c1ccc(C#N)cc1)c1ccccc1 69708909 UCWVRCFSFJBNJY-KRWDZBQOSA-N 322.364 3.157 30 40 DGEB Cc1cc(C)cc([C@H]2CCCN2S(=O)(=O)CCCC#N)c1 79311853 SQXOETRJKCZUFH-MRXNPFEDSA-N 306.431 3.074 30 40 DGEB C[C@H](CCc1cccn1C)NC(=O)Nc1ccc(CC#N)cc1 96433895 FHOMPTFSPZKLER-CQSZACIVSA-N 310.401 3.234 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)N[C@H]2C[C@@H]2c2ccccc2)c1 96439475 ZVFISXPAOCVFBE-WBVHZDCISA-N 309.344 3.053 30 40 DGEB C=C(C)C[C@H](C)C(=O)NCc1cccnc1N1CCCCC1 584908659 KOUUBBXWRDAZNC-HNNXBMFYSA-N 301.434 3.290 30 40 DGEB C#CCN[C@@H](C)[C@H]1COc2ccccc21 97374140 KPJRNWYNOMARPS-GXFFZTMASA-N 201.269 1.774 30 40 DGEB CC/C(O)=N/S(=O)(=O)c1ccc(/N=N/N(CC)CC)cc1 306353 HTXYFZXIWBPFJT-JQIJEIRASA-N 312.395 3.082 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1cccs1 12347842 JHEQPFRSJYHRMW-GFCCVEGCSA-N 315.398 3.377 30 40 DGEB N#Cc1cccnc1N1CCC(c2nc3ccccc3o2)CC1 24107118 GSKSRYBWUBQTAM-UHFFFAOYSA-N 304.353 3.478 30 40 DGEB CC[C@H](C)[C@@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1 55441865 DUVWMAZNZJLLQY-XHDPSFHLSA-N 316.430 3.023 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1C 10030003 CXCKXANJKHDWMT-ZZXKWVIFSA-N 323.348 3.231 30 40 DGEB Cc1cc(OCc2nnc(-c3cccs3)o2)c(C#N)c(C)n1 95433601 FAEARHLJJOIJDW-UHFFFAOYSA-N 312.354 3.261 30 40 DGEB Cc1nn(C)c(C)c1C(=O)/C=C/C=C/c1ccccc1[N+](=O)[O-] 79336416 JEZWRSGPAZIGMG-TWHYHQCRSA-N 311.341 3.397 30 40 DGEB CC(C)(O)CN(Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 95986868 ZUBPXVVNMUGLOM-UHFFFAOYSA-N 323.396 3.363 30 40 DGEB COC(=O)c1ccc(N=c2cc[nH]c3ccc(C#N)cc23)cc1 1740818986 NBXLBWWGPFTRAZ-UHFFFAOYSA-N 303.321 3.059 30 40 DGEB O=[N+]([O-])c1cc(/C=N/Nc2ccccn2)ccc1Br 13002228 ALLVZVHLMDMGPX-OVCLIPMQSA-N 321.134 3.198 30 40 DGEB Cc1nc(C#N)c(N/N=C/c2ccccc2Br)o1 4276498 AWLDPIMACFJUKH-VIZOYTHASA-N 305.135 3.063 30 40 DGEB C[C@H](/N=C/c1ccc([N+](=O)[O-])cc1)[C@H]1COc2ccccc2O1 4309423 LUOMUELPGBIZEJ-HIQWFDKSSA-N 312.325 3.242 30 40 DGEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@@H]2c2ccccc2)cc1 102802314 RVQWLRSCAVZACB-IBOXJLQUSA-N 307.349 3.047 30 40 DGEB Cc1ccc(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)cc1 4828655 NUJWSMHXVAYENU-KEBDBYFISA-N 302.337 3.068 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@]2(C)C3(C)C)cc1 4921494 DPXSCASCDWIKEX-AWHYQAJHSA-N 320.458 3.476 30 40 DGEB N#CCc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 8125766 XPHBRVIELYASON-XBXARRHUSA-N 306.321 3.133 30 40 DGEB C[C@@H](Oc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1)C(=O)O 13361763 DBWFWCINTQLYLI-SBKJXLNCSA-N 312.321 3.140 30 40 DGEB COc1cc(/C=N/Nc2ccc(C)cc2)cc([N+](=O)[O-])c1O 34800945 BLFSNGPESUHILW-CXUHLZMHSA-N 301.302 3.063 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N\Nc2nc3ccccc3s2)c1 36020448 NOFFSRRCQHABEJ-NVNXTCNLSA-N 314.326 3.356 30 40 DGEB C=CCOc1ccccc1CN1C(=O)/C(=N\O)c2cc(C)ccc21 46085163 IGPVVJRTNSAUHM-ZZEZOPTASA-N 322.364 3.285 30 40 DGEB COCC[C@@H](NC(=O)c1sccc1C#N)c1ccc(C)o1 95465857 BGGKVWCQCMYNDA-GFCCVEGCSA-N 304.371 3.029 30 40 DGEB C[C@H](C[C@H](O)c1cccs1)Nc1ccc([N+](=O)[O-])cc1C#N 96483632 WHEXPIXKMHVEAL-YGRLFVJLSA-N 317.370 3.452 30 40 DGEB C=CCSC1=N[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N1 100112864 AHHZEFFRIXWKGH-OAHLLOKOSA-N 316.426 3.443 30 40 DGEB O=C1CS/C(=N/N=C/c2cccs2)N1Cc1ccccc1 100887678 SPONOQYHOANWPM-HXWFAXSVSA-N 315.423 3.214 30 40 DGEB N#Cc1ccc(O[C@H](C(=O)N2CCCC2)c2ccccc2)cc1 8130516 UQCAIRYTDVASLE-SFHVURJKSA-N 306.365 3.301 30 40 DGEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@@H]3C[C@@H]12 9360586 VMSHHLDIVCLEKR-HTBDUDNFSA-N 303.446 3.396 30 40 DGEB Cc1cc(Cl)ccc1NCC(=O)NC1(C#N)CCCCC1 9501655 XJPPMKZNOAPJGW-UHFFFAOYSA-N 305.809 3.403 30 40 DGEB CN(CC(=O)Nc1cccc(C#N)c1)[C@@H]1CCc2ccccc21 29482712 UHQFARDEUURQOO-GOSISDBHSA-N 305.381 3.116 30 40 DGEB N#CCC[C@@H](C#N)CN1CCC[C@H]1c1ccc2c(c1)OCCO2 40475815 LZXNZORQDNAHDU-HOCLYGCPSA-N 311.385 3.038 30 40 DGEB C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 58314544 XIMUHVLUTQNFDZ-IIDMSEBBSA-N 311.429 3.036 30 40 DGEB Cc1nc(C(=O)Nc2cccc(COCC3CC3)c2)ccc1C#N 68433337 MPVVVWGWUFXQRJ-UHFFFAOYSA-N 321.380 3.441 30 40 DGEB Cc1cc(=O)oc2c(C(=O)/C=C/c3cccnc3)c(O)ccc12 68734579 GJNZHMUJLUSDCO-GQCTYLIASA-N 307.305 3.098 30 40 DGEB C=C(C)Cn1cnc2c(sc3nc4c(cc32)CCCC4)c1=O 71280328 XYOMKALCGKIJSU-UHFFFAOYSA-N 311.410 3.461 30 40 DGEB COCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 71795518 JUGAVZVYIGNPQS-JTQLQIEISA-N 306.431 3.356 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)c(O)c1 97165871 BJKHFIGVPSKPOK-XVNBXDOJSA-N 306.321 3.240 30 40 DGEB CCCCCCCOCCOCCOCCN1CCCCC1 100077096 XOSREJKGMKFFEN-UHFFFAOYSA-N 315.498 3.493 30 40 DGEB O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2c(O)ccc(O)c21 100249642 KSXRTLSRDXYLLE-UHFFFAOYSA-N 315.712 3.039 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccc(NC(=O)C2CC2)cc1 104988727 KTHQJCQLUPOUEA-UHFFFAOYSA-N 301.390 3.465 30 40 DGEB C#CCOC(=O)c1ccc(OCc2ccc(F)cc2)c(OC)c1 216809315 YKUCGNZXTMEHFE-UHFFFAOYSA-N 314.312 3.203 30 40 DGEB CCN(CC)c1ccc(/C=N/c2ccc(C(N)=O)cc2)c(O)c1 62410 JIEAKXSYSXRZTK-UDWIEESQSA-N 311.385 3.088 30 40 DGEB C#CCOc1c(Cl)cc(C(=S)N2CCCC2)cc1OC 5743714 MHOLZTWZMUPRKD-UHFFFAOYSA-N 309.818 3.132 30 40 DGEB CC(=O)Nc1c(C)cccc1C(=O)OCc1ccc(C#N)cc1 11810939 PNJKLZNJSCSXSK-UHFFFAOYSA-N 308.337 3.182 30 40 DGEB COc1ccc(/C=C2\S/C(=N\Cc3ccccc3)NC2=O)cc1 12437085 SQIZTXJHAKRNIQ-WJDWOHSUSA-N 324.405 3.455 30 40 DGEB Cc1nnc(NCc2cccc(OC(F)F)c2)c(C#N)c1C 50932254 NPXZZDGIPOHTCA-UHFFFAOYSA-N 304.300 3.179 30 40 DGEB Cc1cccc(CN2CCC(Nc3ncccc3C#N)CC2)c1 52314639 WFDCEHIKMUZKPS-UHFFFAOYSA-N 306.413 3.338 30 40 DGEB COc1cccc(CN2CCC(Nc3ncccc3C#N)CC2)c1 52486538 MRTWTTVGFXKCTF-UHFFFAOYSA-N 322.412 3.038 30 40 DGEB CC(C)c1cccc(NC(=O)CO/N=C(/N)c2cccs2)c1 54193544 SFXRITSQHZRYQL-UHFFFAOYSA-N 317.414 3.147 30 40 DGEB C=CCOC[C@@H]1CN(Cc2ccc(C)s2)Cc2ccnn2C1 96059225 SJVKJJGQENKNMD-OAHLLOKOSA-N 317.458 3.088 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)N[C@H]2C[C@H]2c2ccccc2)c1 96439474 ZVFISXPAOCVFBE-RDJZCZTQSA-N 309.344 3.053 30 40 DGEB COc1ccc(C#N)cc1Cn1c([C@@H](C)O)nc2ccccc21 97082425 KOZUDURJUGFDOP-GFCCVEGCSA-N 307.353 3.018 30 40 DGEB CCOC(=O)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)s1 79093533 UZUXURZLBDYWHV-ONEGZZNKSA-N 310.762 3.197 30 40 DGEB CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccs1 4540689 YIVCRZDNXMHPCZ-OAHLLOKOSA-N 313.378 3.233 30 40 DGEB COc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1390820 URYLFBRHPZSWSR-CYBMUJFWSA-N 300.354 3.369 30 40 DGEB biogenic Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc(C#N)cc2)c1 55675050 MVHPPXZQFZBYBU-UHFFFAOYSA-N 300.383 3.000 30 40 DGEB CCCC[C@@H](CC)CN1CC(=O)C(c2nc(C)c(C)s2)=C1N 13684650 DXELSVCFZFNXJV-CYBMUJFWSA-N 321.490 3.488 30 40 DGEB CN1C(=O)/C(=C\c2ccc(OCC#N)c(Cl)c2)SC1=S 9236606 DUQIIYAGDDNASI-YRNVUSSQSA-N 324.814 3.073 30 40 DGEB Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2cccc(C#N)c2)c1 16087810 RQMMJPZWWNLAHK-AWEZNQCLSA-N 314.410 3.215 30 40 DGEB COc1ccccc1[C@@H](C#N)NC(=O)c1ccc2cc[nH]c2c1 68358240 LEPLJQFVSHKCDT-MRXNPFEDSA-N 305.337 3.171 30 40 DGEB CCc1n[nH]c(/N=C(\O)Cn2ccc3ccc(Cl)cc32)n1 83830203 UANNXXMFMFPARI-UHFFFAOYSA-N 303.753 3.263 30 40 DGEB COC(=O)CCCCCCC1=C[C@@H](O[C@@H]2CCCCO2)CC1=O 39424817 RMSROFOPTSOXCN-CRAIPNDOSA-N 324.417 3.311 30 40 DGEB S=C(N/N=C\c1ccccc1)NC12CC3CC(CC(C3)C1)C2 33488827 BWRCFVJIJQGTIW-UNOMPAQXSA-N 313.470 3.453 30 40 DGEB COc1cccc(/C=N\c2ccccc2F)c1O[C@@H](C)C(=O)O 409244987 LRJFNMGIDPFKQG-ORPVNXHJSA-N 317.316 3.437 30 40 DGEB N#Cc1ccc(OC[C@H](O)COCc2cccs2)c(Cl)c1 95439047 ADUNVNOMLRAGSE-GFCCVEGCSA-N 323.801 3.230 30 40 DGEB CCN(Cc1ccccc1)c1nn(-c2ccc(F)cc2)nc1C#N 256047607 NIVNONNXNQPFJZ-UHFFFAOYSA-N 321.359 3.305 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2cc3c(cc2Cl)OCO3)cc1 6221634 YHXDFTSGDBPYJL-FRKPEAEDSA-N 319.704 3.423 30 40 DGEB C[C@@H](C#N)OC(=O)c1ccccc1C(=O)N(C)c1ccccc1 4789962 XXKMYVPEHUBGDR-ZDUSSCGKSA-N 308.337 3.032 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)cc1 5638195 IIPXHRRKGMSPET-UHFFFAOYSA-N 322.324 3.293 30 40 DGEB O=C1N[C@@H](c2ccccc2)C(C(=O)c2ccc(Cl)cc2)=C1O 5819259 HXEPWZNMUOOQGK-AWEZNQCLSA-N 313.740 3.206 30 40 DGEB CN(C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 6760069 ALRCOKZMWNPEMX-UHFFFAOYSA-N 320.440 3.473 30 40 DGEB C=CCn1c(SCc2ccccn2)nc2ccccc2c1=O 8779673 OHOPCJRIKYUFGK-UHFFFAOYSA-N 309.394 3.270 30 40 DGEB CC[C@H]1S/C(=N/N=C\c2ccc(C(C)(C)C)cc2)NC1=O 9189491 IUDKVGLPCOIFCH-OMJMQIJPSA-N 303.431 3.316 30 40 DGEB Cc1cccc2cc(/C=N/Nc3nc4ccccc4[nH]3)c(=O)[nH]c12 9308767 PDFTXTSOQGFJKV-VXLYETTFSA-N 317.352 3.159 30 40 DGEB C=CCn1c(S[C@H](C)C#N)nc2c(oc3ccccc32)c1=O 12961240 CTHAYOGELLHYRD-SNVBAGLBSA-N 311.366 3.333 30 40 DGEB N#Cc1ccc(CNc2ccc(-c3nnnn3C3CC3)cc2)cc1 40061491 QBKVKCDMNSCLSU-UHFFFAOYSA-N 316.368 3.159 30 40 DGEB CC(C)(C)c1ccc(CCNC(=O)N2CCC(C#N)CC2)cc1 41110551 AEQGDUHEUOLWRX-UHFFFAOYSA-N 313.445 3.472 30 40 DGEB CCCN(Cc1ccc(C#N)cc1)C(=O)Nc1nccs1 52460555 GATSDWQGZDVGBN-UHFFFAOYSA-N 300.387 3.459 30 40 DGEB N#Cc1nccnc1N[C@H]1CCc2c(Br)cccc21 68911279 ZISIBRPLANQDSK-LBPRGKRZSA-N 315.174 3.210 30 40 DGEB CN(C(=O)Nc1ccn(CCC#N)n1)C1CCCCCCC1 71912179 QCXFMHYFOOOLFB-UHFFFAOYSA-N 303.410 3.373 30 40 DGEB C#CCOC(=O)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 85346853 VDCAOIKUTURPSO-UHFFFAOYSA-N 305.673 3.298 30 40 DGEB Cc1nnc(CN(Cc2ccc(F)cc2C#N)C(C)(C)C)o1 89736337 MEOLWRYSVKJVHO-UHFFFAOYSA-N 302.353 3.190 30 40 DGEB CC(C)c1ocnc1C(=O)N[C@](C)(C#N)CCc1ccccc1 95418101 FYVJKIFOCLLAPF-SFHVURJKSA-N 311.385 3.443 30 40 DGEB C/C(=N/c1ccccc1)C1=C(O)[C@@H](Cc2ccccc2)NC1=O 100061730 IHXKJZIDPGITHW-FPXKJXHESA-N 306.365 3.332 30 40 DGEB COc1ccccc1/N=C/[C@H]1C(=O)N(c2ccccc2)N=C1C 100944384 JMBLLVQEBSRMMP-IYSPOMMRSA-N 307.353 3.436 30 40 DGEB N#C[C@@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccccc1 103504241 DKHBVUYXWWZNRV-KXKDPZRNSA-N 308.312 3.186 30 40 DGEB N#Cc1c(N)n(-c2ccc(F)cc2F)c2nc3ccccc3nc12 90134 KEZMRUSXNLVKHO-UHFFFAOYSA-N 321.290 3.306 30 40 DGEB C=CCOc1cc(Br)c(/C=N/O)cc1OCC 2101826 CLVIYPXWDSPMSH-RIYZIHGNSA-N 300.152 3.221 30 40 DGEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(O)n[nH]c1N2 18195432 DJLCQTUDURXTRL-GFCCVEGCSA-N 315.760 3.333 30 40 DGEB CCOc1cccc(/C=N/NCc2ccc(OC)c(OC)c2)c1 20196245 MZXWJJQEWCEUIR-XDHOZWIPSA-N 314.385 3.226 30 40 DGEB CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccsc2)cc1 65565342 DSIIXRUJMOMCML-FPYGCLRLSA-N 321.423 3.406 30 40 DGEB Cc1ccc(CNC2CCN(c3ccc(C#N)cn3)CC2)cc1C 67011113 JCNGKQMGNFDTMZ-UHFFFAOYSA-N 320.440 3.329 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1CCCN1Cc1ccc(C#N)cc1F 71876675 SKJUEWQTWLNOJC-KRWDZBQOSA-N 312.392 3.385 30 40 DGEB C=CCN(C)Cc1ccc(C(=O)NCc2cccc(OC)c2)cc1 72281963 FDGROMYXWPDIHL-UHFFFAOYSA-N 324.424 3.243 30 40 DGEB BrC1(Br)[C@@]23CCC[C@]12C[C@H]1O[C@H]1C3 104291094 PQOSPYSWBLXSDP-BZNPZCIMSA-N 308.013 3.204 30 40 DGEB CC/N=C1\S/C(=C\c2ccc(OC)cc2C)C(=O)N1CC 408853821 XRQMQLOPEOHLQK-IAENUNMASA-N 304.415 3.316 30 40 DGEB O=C(O)c1cc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)ccc1O 409112573 FBABZRLNECHOGE-APSNUPSMSA-N 320.688 3.403 30 40 DGEB O=C(O)COc1ccccc1/C=N/Nc1cccc2cccnc12 5344625 VCZKKMUVESJGRK-RGVLZGJSSA-N 321.336 3.144 30 40 DGEB CC(=O)/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 8718061 YOSVUSPPUPSWCQ-LFIBNONCSA-N 323.348 3.069 30 40 DGEB COC(=O)c1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 12861531 DGHZBFZYYKTHQT-SXGWCWSVSA-N 310.305 3.098 30 40 DGEB biogenic Cc1sc(NC(=O)COc2ccc(C#N)cc2)c(C#N)c1C 14109600 YYYZMSNTGKTYPO-UHFFFAOYSA-N 311.366 3.126 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N(C)C1(C#N)CCCCC1 14184172 GONWNCXPOCLZEI-AWEZNQCLSA-N 311.385 3.010 30 40 DGEB C=CCc1cc(Cl)ccc1OCCCCN1CCN(C)CC1 21669845 YENWMMHBFOTROG-UHFFFAOYSA-N 322.880 3.475 30 40 DGEB Cc1nnc(N2CCc3[nH]c4ccccc4c3C2)c(C#N)c1C 24055583 VTUNNSXABUPKJT-UHFFFAOYSA-N 303.369 3.009 30 40 DGEB C=CCNc1nnc(SCc2c(C)nn(C)c2Cl)s1 68043015 OKBSJCFQYAPHLZ-UHFFFAOYSA-N 315.855 3.124 30 40 DGEB C#CC[C@H](CC)NC(=O)Nc1nc(-c2ccccc2)ns1 75491722 YPUVVLZZZUCZRG-LBPRGKRZSA-N 300.387 3.129 30 40 DGEB Cc1cc(CC(=O)N(CCC#N)c2ccc(C)c(Cl)c2)no1 81418157 AXXQDRCUTCVWNU-UHFFFAOYSA-N 317.776 3.434 30 40 DGEB N#Cc1cccc(C(=O)c2ccccc2CN2CCSCC2)c1 85651636 FZZKVFZATKWJRR-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB CC(=O)Nc1c(Br)cc(Br)cc1C#N 90562871 QDUDNKJTBNQDMX-UHFFFAOYSA-N 317.968 3.042 30 40 DGEB CCCCCCCC(=O)NC(C)(C)c1nnc2n1CCCC2 521394742 CNVGQYUSCUHLTB-UHFFFAOYSA-N 306.454 3.326 30 40 DGEB CCCn1nnnc1/N=C(\O)COc1ccc([C@@H](C)CC)cc1 505736 KUVLOXSCMZOURJ-LBPRGKRZSA-N 317.393 3.264 30 40 DGEB COc1ccccc1C(=O)O/N=C(\N)Cc1ccc(Cl)cc1 4599934 GYEATNIFGHOAGY-UHFFFAOYSA-N 318.760 3.020 30 40 DGEB C=CCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1 7109546 NKQVWOQNNAEFIB-UHFFFAOYSA-N 323.443 3.088 30 40 DGEB Cc1ccc(C)c([C@H](C)NC(=O)COc2ccccc2C#N)c1 12978861 AIFMEXKXODPXIQ-HNNXBMFYSA-N 308.381 3.431 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1 14185092 FWELGPGYQYQJGS-XBXARRHUSA-N 307.349 3.476 30 40 DGEB N#C/C(=N/Nc1ccc2c(c1)OCO2)c1nc2ccccc2s1 16800973 UGWBXMJOJVBOIL-NDENLUEZSA-N 322.349 3.365 30 40 DGEB CC(=O)/C(=C\c1ccc(Cl)cc1Cl)C(=O)CCN(C)C 16941918 KGMXOOHBUPUEKL-MDWZMJQESA-N 314.212 3.487 30 40 DGEB N#Cc1c(N)c(C(=O)Nc2ccc(Cl)cc2)n2ccccc12 28047674 XYOICTVDZQSWSH-UHFFFAOYSA-N 310.744 3.299 30 40 DGEB COc1ccccc1CN1C(=O)/C(=N\O)c2cc(C)cc(C)c21 46084921 AWEZEONFLRPCTD-MNDPQUGUSA-N 310.353 3.037 30 40 DGEB CC(C)N(Cc1ccc(C#N)cc1)Cc1nnsc1Cl 58289300 ZJDUYEFRWVBDHE-UHFFFAOYSA-N 306.822 3.474 30 40 DGEB N#CCCCOC(=O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1 64094986 PABJDZVRVIGYGF-UHFFFAOYSA-N 320.352 3.328 30 40 DGEB N#Cc1cc(Cl)ccc1N1CCC(NC(=O)C2CCC2)CC1 69740651 KRPHPBUWFCHIBI-UHFFFAOYSA-N 317.820 3.097 30 40 DGEB C[C@H](Cc1ccccc1Br)NC(=O)C1(C#N)CCC1 96470684 HTPRDGDLDUJDCU-LLVKDONJSA-N 321.218 3.190 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3CC[C@@H](C3)C2(C)C)cc1 104125512 JFPHEIPKRGLKAT-TWWIOWFMSA-N 306.431 3.085 30 40 DGEB C#Cc1cccc(N(Cc2ccco2)C(=O)c2snnc2C)c1 191407020 SQPNKJGQYWDDLB-UHFFFAOYSA-N 323.377 3.268 30 40 DGEB O=C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 225666959 IWTFHVZSBBEJHM-OWCLPIDISA-N 320.797 3.095 30 40 DGEB CCOc1ccc(NC(=O)C(C)(C)Br)c(C#N)c1 225786819 TTXYZVGPFXUVMX-UHFFFAOYSA-N 311.179 3.069 30 40 DGEB Cc1cccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)c1 256046754 HVLJYRHYVNDIJI-UHFFFAOYSA-N 303.369 3.084 30 40 DGEB C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(C)cc1 2136615 MELBMOMKPQNPKC-ZHACJKMWSA-N 300.427 3.083 30 40 DGEB CCC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)C(C)C 4108694 ZDQXCDAGWOMZPJ-UHFFFAOYSA-N 305.761 3.163 30 40 DGEB C=CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 4973974 WOIGUDSZTXBTFT-MDZRGWNJSA-N 324.485 3.023 30 40 DGEB O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1ccccc1 13777417 XHZUPCFMKBQGCC-UHFFFAOYSA-N 321.375 3.411 30 40 DGEB COc1cc(OC)c(CNc2cccc(F)c2C#N)c(OC)c1 47495865 DKRSTLMBSCGXNG-UHFFFAOYSA-N 316.332 3.335 30 40 DGEB N#Cc1cccnc1NCc1ccc(OC[C@@H]2CCCO2)cc1 52163273 SVPOBFBRTQMHBM-KRWDZBQOSA-N 309.369 3.123 30 40 DGEB O=C1C=C(CCc2ccccc2)O[C@H](C[C@H]2CC=CC(=O)O2)C1 53295424 GLFJXECVUDGKBE-AEFFLSMTSA-N 312.365 3.123 30 40 DGEB biogenic C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)C(C(=O)OC)=C1C 59427957 UPYBUBAEXJXVHO-UVTDQMKNSA-N 317.772 3.199 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCCc1ccccc1 100997962 ZITDUXXYGDRINJ-UHFFFAOYSA-N 318.461 3.212 30 40 DGEB Cc1cccc(OCc2nc(SC(C)C)nc(N)c2C#N)c1 223684269 QZDDQGVRXZGRRS-UHFFFAOYSA-N 314.414 3.318 30 40 DGEB N#CCC(=O)N1CCC(c2ccc(Br)cc2)CC1 252483025 DSSACILLTYEPGP-UHFFFAOYSA-N 307.191 3.069 30 40 DGEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccccc1O 1332685 ZEGDXQMEAWPTFE-UHFFFAOYSA-N 322.393 3.352 30 40 DGEB COC(=O)c1sc(NC(=O)c2cccc(F)c2)c(C#N)c1C 6254268 RZDXSSWBCHHZLH-UHFFFAOYSA-N 318.329 3.106 30 40 DGEB COc1cccc(SCC(=O)N[C@@H](C#N)c2ccsc2)c1 95396482 JLMDWCGTPFXNOK-AWEZNQCLSA-N 318.423 3.230 30 40 DGEB C=CCc1ccccc1OCc1cc(=O)n2cc(C)sc2n1 21368803 BTRMPKFZMQGZAO-UHFFFAOYSA-N 312.394 3.372 30 40 DGEB C=CCOc1ccc(C(=O)NCCOc2cccc(C)c2)cc1 43733508 BPXPWLMWLFCICC-UHFFFAOYSA-N 311.381 3.369 30 40 DGEB CN(C)/C=N\c1c(CO)c(-c2ccccc2)nn1-c1ccccc1 16977438 LRAVNLMEPICHJE-ZHZULCJRSA-N 320.396 3.253 30 40 DGEB COc1cc(C(=O)/C=C/c2cnn(-c3ccccc3)c2)ccc1O 7909578 JPOOMAQNHWUBFI-VQHVLOKHSA-N 320.348 3.483 30 40 DGEB N#Cc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1 13002039 OTPNQMFGCRRUCL-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB Cc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C 13113572 RXDIGTFKVBTHBJ-VCHYOVAHSA-N 315.760 3.481 30 40 DGEB C=CC[n+]1c(C)csc1Nc1ccc(C(=O)OCC)cc1 28295605 IQIXMAVKRCRVRE-UHFFFAOYSA-O 303.407 3.450 30 40 DGEB COc1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])cc1OC 31829097 DZXGKMRSRZPWLV-YBEGLDIGSA-N 301.302 3.058 30 40 DGEB COc1ccccc1[C@@H](C)N[C@@H](C)C(=O)Nc1cccc(C#N)c1 57679369 DTWJPDQTCYPAQU-KGLIPLIRSA-N 323.396 3.245 30 40 DGEB Cc1c(C#N)c(SCc2nnc(C3CC3)o2)nc2c1CCC2 63533971 OEYPNBMSJBQVBX-UHFFFAOYSA-N 312.398 3.303 30 40 DGEB COCCn1ccc2ccc(NC(=O)N(C)[C@@H](C)CC#N)cc21 92841273 QBJWVWOZRDSIGH-ZDUSSCGKSA-N 314.389 3.054 30 40 DGEB CC(C)Oc1cc(Br)cc(C(=O)NC2(C#N)CC2)c1 96445298 HITINLVOLXQOAC-UHFFFAOYSA-N 323.190 3.022 30 40 DGEB Cc1sc(CCNc2nccnc2C#N)nc1-c1ccccc1 96461269 OEIYAWAMQCTXCY-UHFFFAOYSA-N 321.409 3.435 30 40 DGEB C=CCSCCNC(=O)c1cnc(C)c(Cl)c1Cl 97236569 CLORTGOBWDTIRM-UHFFFAOYSA-N 305.230 3.346 30 40 DGEB Cc1ccc(C)c(CC(=O)[C@H](C#N)C(=O)Nc2ccccc2F)c1 100790667 UIDRQFZSVSCTFA-HNNXBMFYSA-N 324.355 3.333 30 40 DGEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(C)=O 223333367 WXWQCXKXUFUIQV-IBGZPJMESA-N 322.408 3.079 30 40 DGEB N#Cc1c(C2CC2)nn(Cc2ccc(Br)cc2)c1N 225843243 NMGHEDQOJSKFIR-UHFFFAOYSA-N 317.190 3.025 30 40 DGEB CC(C)NC(=O)COc1ccc(/C=N\c2ccccc2F)cc1 408799753 KSCREYDXJIDELG-JAIQZWGSSA-N 314.360 3.480 30 40 DGEB CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1ccccc1Cl 4745804 OAVQYTZJLFPLFA-AWEZNQCLSA-N 304.777 3.337 30 40 DGEB C#CCOc1cccc(/C=C2/N=C(c3cccs3)OC2=O)c1 4997992 BQFSQKBDODQMNR-SDNWHVSQSA-N 309.346 3.105 30 40 DGEB COc1cccc2c(N/N=C/c3ccc(O)c(O)c3)cc(C)nc12 5007015 MSEPLPKJKLRKFB-VXLYETTFSA-N 323.352 3.409 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Oc1ccc(F)cc1Cl 6083639 BOUCARIRIVVKEC-BMIGLBTASA-N 312.772 3.301 30 40 DGEB C=CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1 6814357 BKTHIWAUCBHRPB-GOSISDBHSA-N 323.392 3.065 30 40 DGEB N#Cc1ccc(OCC(=O)N[C@H](c2ccccc2)C2CC2)cc1 11207653 CNXSJIRYAPFURA-LJQANCHMSA-N 306.365 3.205 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC1(c2ccccc2)CC1 11749829 OAKNZACYJXQGHQ-HNNXBMFYSA-N 320.392 3.174 30 40 DGEB N#Cc1ccc(Oc2ccc3ccc(=O)oc3c2)c([N+](=O)[O-])c1 18056249 HTKUGGZDOJOHGV-UHFFFAOYSA-N 308.249 3.365 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1CN(C)C 24812572 CEKMGCITFXZHEE-AWEZNQCLSA-N 323.396 3.026 30 40 DGEB N#Cc1c(O)c2c(-c3ccc(Cl)cc3)csc2[nH]c1=O 28819350 NALNYRPWFDFILV-UHFFFAOYSA-N 302.742 3.487 30 40 DGEB COc1ccc([C@@H]2CCCN2c2ccc(C#N)cn2)c(OC)c1 44893361 XJOFQHJGKKGXGA-INIZCTEOSA-N 309.369 3.312 30 40 DGEB COc1ccc(CNc2snc(Cl)c2C#N)cc1OC 44944554 ZCMHWBPODHBSPU-UHFFFAOYSA-N 309.778 3.297 30 40 DGEB O=C(O)CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 58264229 PMLNYKJLSJXTLT-UHFFFAOYSA-N 322.316 3.003 30 40 DGEB Cc1cc(C)n([C@@H](C)C(=O)Nc2cc(C#N)cn2C(C)(C)C)n1 78665249 YSBMJQKKCVQAHP-ZDUSSCGKSA-N 313.405 3.128 30 40 DGEB N#CCc1ccc(OCCNc2cc(CO)ccc2Cl)cc1 78988288 XSUHBDYPRQWJLN-UHFFFAOYSA-N 316.788 3.389 30 40 DGEB N#Cc1ccc(Cl)cc1NCc1nncn1-c1ccccc1 91430044 IDVWVYVCXLVCAO-UHFFFAOYSA-N 309.760 3.404 30 40 DGEB Cc1ccc(C#N)cc1NC(=O)N(CCO)C1CCCCC1 97049408 JDMZCIHOYHRWGT-UHFFFAOYSA-N 301.390 3.026 30 40 DGEB N#Cc1cc(NC[C@@H](O)c2ccccc2Cl)ccc1[N+](=O)[O-] 97144930 WKRGXGASYWANII-OAHLLOKOSA-N 317.732 3.265 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@H]2O 118920073 FNRMBSNOUHBOND-FFTHNLMFSA-N 304.430 3.090 30 40 DGEB COc1ccc(OCCn2c(C#N)cc(N)c2CC(C)C)cc1 225862377 NAKIYPATKBGTLD-UHFFFAOYSA-N 313.401 3.228 30 40 DGEB CCc1nc(SCc2ccccc2Cl)nc(N)c1C#N 225891469 WHLURSYFYXBHDM-UHFFFAOYSA-N 304.806 3.439 30 40 DGEB C=CCN[C@H](c1ccc(C(C)(C)C)cc1)N1CCN(C)CC1 255190253 VXNOGMDDBZXRBA-SFHVURJKSA-N 301.478 3.006 30 40 DGEB CCc1ccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)cc1 256048960 XJIWCOHIAZRZTK-UHFFFAOYSA-N 317.396 3.338 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)c1 27916645 DYOTXRDULCPVBH-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc(C#N)cc1 7066128 HMSYQXVYIQKSCT-LBPRGKRZSA-N 309.325 3.300 30 40 DGEB Cc1cn(C[C@H](C#N)CCC#N)c(=O)n1-c1ccc(Cl)cc1 95430266 BWLXOEHDSOBJMI-ZDUSSCGKSA-N 314.776 3.044 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1sccc1C#N 8776400 IREUZVRQTSWULI-UHFFFAOYSA-N 322.349 3.436 30 40 DGEB C[C@H](C(=O)Nc1ccccc1SCCC#N)n1cccn1 95953438 MCSPWZCEDQCZMH-GFCCVEGCSA-N 300.387 3.089 30 40 DGEB N#C[C@]1(NC(=O)[C@H]2C[C@@H]2c2ccc3ccccc3c2)CCSC1 107497745 ABFXOSUOBGRIGU-ZIFCJYIRSA-N 322.433 3.459 30 40 DGEB N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)c1 16091565 DEPKKCSUDUOVPU-AWEZNQCLSA-N 318.423 3.146 30 40 DGEB Cc1nc2ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc2s1 40162284 OSLKEPINACGFIM-MRXNPFEDSA-N 316.430 3.071 30 40 DGEB Cc1nc(Sc2nnnn2-c2ccccc2)c(C#N)c(C)c1C 108039 UZIFZOJYUHRJMD-UHFFFAOYSA-N 322.397 3.005 30 40 DGEB Cn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21 2231787 NTTJMJLPFNIAMA-RQZCQDPDSA-N 311.366 3.320 30 40 DGEB Cc1ccc(NCc2nnc(SCC#N)n2C)cc1Cl 4130251 PORRMGFIJWBCJR-UHFFFAOYSA-N 307.810 3.005 30 40 DGEB CC(C)=NN1C(=S)NC2(CCCCC2)[C@@H]2CCCC[C@@]21O 5377826 WOVKALGXZDOIAT-XJKSGUPXSA-N 309.479 3.154 30 40 DGEB CN(C)C(=O)[C@@H](Oc1ccc(C#N)cc1Cl)c1ccccc1 7857837 NLQBYZCQFSZIGL-INIZCTEOSA-N 314.772 3.420 30 40 DGEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Cl)c1 20637760 ZWXTXCGBMKTOIR-DOMZBBRYSA-N 322.755 3.371 30 40 DGEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC#N)CC2 26478270 XKCYWGQVVVFFSX-LJQANCHMSA-N 308.381 3.175 30 40 DGEB O=S1(=O)CC[C@H](/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1 27015464 YEYKLPKISFDOQT-YRUBURHZSA-N 323.801 3.206 30 40 DGEB Cc1nnc2n1N/C(=N/c1ccc(Cl)c(Cl)c1)CS2 27525567 SYDJUBURTOVBHG-UHFFFAOYSA-N 314.201 3.273 30 40 DGEB C=CCn1c(S[C@H]2CCN(C3CC3)C2=O)nc2ccccc21 75094017 NEDAQILGLUXZDC-HNNXBMFYSA-N 313.426 3.078 30 40 DGEB C[C@H](NC(=O)c1ccc(C#N)cn1)c1cccc(N2CCCC2)c1 88217702 AHGXLJLLTLEMGI-AWEZNQCLSA-N 320.396 3.044 30 40 DGEB C[C@@](O)(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 103541467 RSQDKLHYENFHKE-SCSAIBSYSA-N 324.114 3.092 30 40 DGEB CCNC(=S)N/N=C/c1ccc(O[C@@H](C)CC)c(Cl)c1 107867269 UPQHMFJVEQNMBD-VJCPFXPRSA-N 313.854 3.335 30 40 DGEB N=C1S/C(=C\c2ccccc2O)C(=O)[C@@H]1c1nccs1 108930713 XRNXVTIGQZCUOU-UBVPWQMRSA-N 302.380 3.267 30 40 DGEB C[C@@H]1[C@@H](O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H](O)[C@]21C 118928985 RYEZPKROXBMJEA-NXKLZYEOSA-N 318.457 3.096 30 40 DGEB O=C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 225666816 YYFWHOWYBRBCND-HRCADAONSA-N 320.797 3.095 30 40 DGEB N#Cc1ccc(N2CCC(n3cncn3)CC2)c(C(F)(F)F)c1 78839003 IFMGCINMNVAAOH-UHFFFAOYSA-N 321.306 3.010 30 40 DGEB Cc1nnc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1C 24052696 QZCIKVZPNQRTHZ-UHFFFAOYSA-N 321.428 3.042 30 40 DGEB N#Cc1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)cc1 12552095 IXUUGJJMGFYZHK-UHFFFAOYSA-N 312.394 3.238 30 40 DGEB C=CCOC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12 2196274 ZOINSQAIHMSGPJ-UHFFFAOYSA-N 324.384 3.310 30 40 DGEB C[C@H]1C2=CC(=O)CC[C@](C)(O2)[C@H]2CC[C@@]3(C)[C@@H](O)CC[C@H]3[C@H]21 104068662 XVUYQLZEPVZWCY-WOQHHHGVSA-N 304.430 3.462 30 40 DGEB N#Cc1ccc(C(=O)Nc2cnc(-c3ccccc3)nc2)cc1 12813532 DQIJFVQRNQBRJJ-UHFFFAOYSA-N 300.321 3.268 30 40 DGEB CCCN(CC#N)C(=O)c1ccc(C(=O)Nc2ccccc2)cc1 95442661 JXZVBVCBYCNTBW-UHFFFAOYSA-N 321.380 3.315 30 40 DGEB Cc1cc(O)nc(N/N=C/c2ccc(OCCC(C)C)cc2)n1 14083998 NVWOLOOOQBCASC-WOJGMQOQSA-N 314.389 3.362 30 40 DGEB C[C@H](C#N)CN(C)C(=O)c1cc(-c2cccc(Cl)c2)no1 69464069 JCDFDMMQJAORHU-SNVBAGLBSA-N 303.749 3.227 30 40 DGEB CO[C@](C)(C(=O)Nc1ccc(OCC(C)C)c(C#N)c1)C1CC1 225812705 XPYLWYOLLXYDEY-SFHVURJKSA-N 316.401 3.347 30 40 DGEB CCc1nc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2n1C 225895164 PFVHVVQXEBCAQP-UHFFFAOYSA-N 318.380 3.454 30 40 DGEB C=CCOc1cccc(NS(=O)(=O)c2ccc(F)c(C)c2)c1 225605973 CRZKUPKOSWJZDB-UHFFFAOYSA-N 321.373 3.500 30 40 DGEB CSc1nc(-c2cc(Cl)nc(Cl)c2)nc(N)c1C#N 163218 AKAJLMYSQAAWHE-UHFFFAOYSA-N 312.185 3.021 30 40 DGEB CCOC(=O)c1c(-n2cccc2C#N)sc2c1CCCC2 223743881 AEIUEQNBCUEMPZ-UHFFFAOYSA-N 300.383 3.466 30 40 DGEB Cc1ccc(CSc2nncn2/N=C/c2ccccn2)cc1 147683 KCIFBXFBNALWNL-VXLYETTFSA-N 309.398 3.156 30 40 DGEB C=CCN(C(=O)NCc1ccccc1)c1n[nH]c(=S)s1 4110143 RNRARDAMUUKDQV-UHFFFAOYSA-N 306.416 3.103 30 40 DGEB CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1 5477247 IJRDWWROQPXONO-NBVRZTHBSA-N 316.426 3.260 30 40 DGEB COc1cc(N)c(Cl)cc1C(=O)OCc1ccc(C#N)cc1 10550890 UMFCHAGIXKMCHG-UHFFFAOYSA-N 316.744 3.159 30 40 DGEB Cc1cc(C(=O)OCc2cc(C#N)ccc2F)ccc1[N+](=O)[O-] 11151683 RBQQRAKXNZMHRC-UHFFFAOYSA-N 314.272 3.271 30 40 DGEB O=C1CCCCC/C1=C\Nc1ccc(NN2CCOCC2)cc1 33655160 YIIJEWXGVHUDTI-CCEZHUSRSA-N 315.417 3.175 30 40 DGEB N#CCOc1cccc(NC(=O)NCCc2ccc(F)cc2)c1 48516920 JIVYGGMBJQKHDV-UHFFFAOYSA-N 313.332 3.092 30 40 DGEB COc1ccccc1-c1c(C#N)c(C)nc(/C=C/N(C)C)c1C#N 52530301 HHVZEFLPQPFJFG-MDZDMXLPSA-N 318.380 3.341 30 40 DGEB CC(=O)c1cccc(OCCCC(=O)N[C@H](C#N)CC(C)C)c1 69517038 GAENTPYJJJUYIE-INIZCTEOSA-N 316.401 3.103 30 40 DGEB C[C@@H](Nc1snc(Cl)c1C#N)C(=O)Nc1ccccc1 71899594 IGDABBNEVUAMNT-MRVPVSSYSA-N 306.778 3.107 30 40 DGEB CCCOc1cc(CNc2ccc([N+](=O)[O-])cc2C#N)ccn1 89960290 QOMTYOQRMBHCHR-UHFFFAOYSA-N 312.329 3.262 30 40 DGEB CCOc1ccccc1CN(C)Cc1cnc2ccc(C#N)cn12 95982490 CMMMQMNYKFYBNI-UHFFFAOYSA-N 320.396 3.237 30 40 DGEB N#Cc1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)o1 104208337 ZWNNBKOAAGRXKV-XCVCLJGOSA-N 315.672 3.206 30 40 DGEB N#Cc1ccc(/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1 408850701 CRILQRUSCNCHTJ-DJKKODMXSA-N 314.728 3.426 30 40 DGEB N#Cc1c(SCC(=O)O)nc2c(c1-c1ccco1)CCCC2 3152460 QTISFWVNCSCDDO-UHFFFAOYSA-N 314.366 3.269 30 40 DGEB N#Cc1ccc(NC(=O)CN2CCc3ccccc32)cc1Cl 6896827 CACOTYKWALKDBB-UHFFFAOYSA-N 311.772 3.213 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C/c1ccc2c(c1O)CCCC2 26770990 XKHIHSBWRSRUIB-WJDWOHSUSA-N 320.344 3.456 30 40 DGEB C=C(Cl)C[S@@](=O)Cc1ccc(-n2nc(C)cc2C)cc1 97115181 PGXQIHMIUXFIAU-FQEVSTJZSA-N 308.834 3.490 30 40 DGEB COc1ccc(NC(=O)O[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C[C@H]4O[C@@H]4[C@H]32)cc1 101019062 QZRAZJPLWWPGSQ-NDBPZKAXSA-N 315.369 3.056 30 40 DGEB Cc1ccc2cc(CN(CCC#N)C[C@H]3CCOC3)ccc2n1 225477336 NVDGZVXOIARRRW-QGZVFWFLSA-N 309.413 3.295 30 40 DGEB CCOC(=O)[C@H]1CCc2c(ccc3ccccc23)N1CCC#N 1740552 RELVLSDLYVEPNJ-GOSISDBHSA-N 308.381 3.438 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 4649466 SWUJZPBOVFEUQT-SMHQJORMSA-N 324.424 3.173 30 40 DGEB COc1cccc(/C=N\n2c(S)nnc2-c2ccc(C)cc2)c1 6032888 DFBVMZYDXSFUIN-WQRHYEAKSA-N 324.409 3.433 30 40 DGEB NC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 6220133 UFIRGPFMOCHBDM-OMCISZLKSA-N 314.197 3.421 30 40 DGEB COc1ccc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)cc1 7790630 GHIWHVUCBBNAAU-WBMJQRKESA-N 306.431 3.230 30 40 DGEB C=CCn1c(S[C@H](C)C#N)nnc1-c1ccc([N+](=O)[O-])cc1 32945154 PDZQHSXIVRAQHK-SNVBAGLBSA-N 315.358 3.043 30 40 DGEB C[C@H](SCC(=O)N(CCC#N)CCC#N)c1ccc(F)cc1 58307715 IAZNVIDEHUXTAQ-ZDUSSCGKSA-N 319.405 3.276 30 40 DGEB Cc1sc(NC(=O)c2ccc3nsnc3c2)c(C#N)c1C 59294620 CSRPSKXPOKOFEC-UHFFFAOYSA-N 314.395 3.494 30 40 DGEB C=CCSCC(=O)NCCc1coc(-c2ccc(F)cc2)n1 71792378 CEADXWVQVAWHKA-UHFFFAOYSA-N 320.389 3.059 30 40 DGEB C#CCCOC(=O)c1cc(C)nc2cc(Br)ccc12 95423253 AFWDMNYXGXLRSH-UHFFFAOYSA-N 318.170 3.486 30 40 DGEB CN(C)CCNC(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 97052076 KXRVFNWPLTYCFR-UHFFFAOYSA-N 324.384 3.034 30 40 DGEB O/N=C(\C[C@@H](c1ccccc1)N1CCOCC1)c1ccccc1 104226013 CLBRIJPWPBXYOT-WOOAAIBNSA-N 310.397 3.329 30 40 DGEB COc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1Cl 200828040 MOWKJYXBDNWOSY-UHFFFAOYSA-N 302.994 3.301 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCC#N 208842794 URWNGELIOLMYMI-GHRIWEEISA-N 317.348 3.395 30 40 DGEB CCCOc1ccc(NC(=O)C(C)(C)OCCC)cc1C#N 225837771 HXVSLXCJMOUUBU-UHFFFAOYSA-N 304.390 3.491 30 40 DGEB CN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(Cl)cc1 70528 LTGCEMOOHHLWIT-FSKGUYTJSA-N 314.863 3.337 30 40 DGEB CC[C@@H](C)NC(=O)CSc1nc2cc(C)ccc2cc1C#N 416726 FBFBMORXDRFVMQ-GFCCVEGCSA-N 313.426 3.422 30 40 DGEB N#Cc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1 1001394 TVZVXRIEHALNRA-UHFFFAOYSA-N 311.185 3.173 30 40 DGEB biogenic CCC[C@@H](C)OS(=O)(=O)c1ccc(Br)cc1 1737695 PMEUXPNYQIIORG-SECBINFHSA-N 307.209 3.343 30 40 DGEB N#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)cc1 3326465 MIQZEKMEMMNSOW-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB C=CCNc1nnc(SCC(=O)c2ccccc2OC)s1 5783030 YDELQEQKVOAAID-UHFFFAOYSA-N 321.427 3.120 30 40 DGEB Cc1cc(/C=N/n2c(S)nnc2-c2ccccc2C)c(C)[nH]1 7282986 ZZVNQKSFBVXXJI-RQZCQDPDSA-N 311.414 3.369 30 40 DGEB Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1 35682730 FVLHETRQHMULGC-YBFXNURJSA-N 324.771 3.149 30 40 DGEB CN(CCC#N)C(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1 58210929 BEISKBXJCBVPRC-UHFFFAOYSA-N 311.263 3.052 30 40 DGEB C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 71795758 IFZPFFNIEIXNFA-WBMJQRKESA-N 319.364 3.405 30 40 DGEB C=CCO[C@@H]1CC2(CCN(CCOC)CC2)c2cc(F)ccc21 96241681 UYRVKIDIBJUSRJ-GOSISDBHSA-N 319.420 3.453 30 40 DGEB NC(=O)COc1ccc(/C=N/c2ccc3ccccc3c2)cc1 100253488 CTTRDEVDFBQBHT-CIAFOILYSA-N 304.349 3.455 30 40 DGEB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(C#N)cc1 3223241 MYXZAMNXSUCTRU-HNNXBMFYSA-N 308.381 3.075 30 40 DGEB COc1ccc(CNC(=S)Nc2ccc(CC#N)cc2)cc1 7369115 MAFKFCCPTRXGOW-UHFFFAOYSA-N 311.410 3.248 30 40 DGEB CCOC(=O)c1c(C)[nH]c(/C=N/OCc2ccccc2)c1C 10841785 QBQHMVPNENUFGX-VCHYOVAHSA-N 300.358 3.359 30 40 DGEB C[C@H]1CCc2c(sc3nc(SCCC#N)nc(N)c23)C1 12545090 FTGOUAAEMGAPPX-QMMMGPOBSA-N 304.444 3.404 30 40 DGEB Cc1noc(C)c1CO/N=C/C(=O)Nc1ccccc1Cl 25825626 RIUPAZSQOLATKF-FRKPEAEDSA-N 307.737 3.086 30 40 DGEB N#Cc1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1 32604984 HTNDDEWWVLLZBK-UHFFFAOYSA-N 323.739 3.305 30 40 DGEB N#Cc1ccc(CNC(=O)CCCC(=O)c2ccc(F)cc2)cc1 56762437 SOOZOQVUYKFERO-UHFFFAOYSA-N 324.355 3.367 30 40 DGEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)CCc2ccccc2)s1 83150923 JOLQPJKIHUPVMA-UHFFFAOYSA-N 324.427 3.038 30 40 DGEB C#Cc1cc(F)c(NC(=O)[C@H](C)Oc2cccc(F)c2)c(F)c1 89518758 FNIGYBXCPMNVFN-JTQLQIEISA-N 319.282 3.491 30 40 DGEB C[C@@H](NCc1ccc(C#N)cc1F)c1ccc([S@](C)=O)cc1 95421990 OQTVSXZPNANJPU-VERVWZFWSA-N 316.401 3.286 30 40 DGEB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@H]2C=O)cc1 252516720 WBQKXRNESJCULQ-RCCFBDPRSA-N 314.406 3.058 30 40 DGEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1OC 298150886 WNPODXURDVMOHI-UHFFFAOYSA-N 306.406 3.110 30 40 DGEB O=C(O)COc1ccc(/C=N\OCc2ccccc2)cc1Cl 408811142 KKGXETGUBWXPHP-NVMNQCDNSA-N 319.744 3.354 30 40 DGEB CC1(C)Cc2c(C#N)c3nc(-c4ccccc4)cnn3c2CO1 55394 ODWGHGSTBLEDIA-UHFFFAOYSA-N 304.353 3.119 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCCC[C@H]2C)n1 422663 KSKAZFFMBRGJFA-CYBMUJFWSA-N 303.431 3.063 30 40 DGEB COc1ccc(/C=C/C(=O)Nc2sccc2C#N)cc1OC 6859538 HIYQUFXDDVWWHN-GQCTYLIASA-N 314.366 3.289 30 40 DGEB C=CCOc1ccc(CN(C)Cn2c(=O)oc3ccccc32)cc1 7100233 SAMORALEQGPJDY-UHFFFAOYSA-N 324.380 3.249 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1CC(=O)O 7353159 LMDQYJBPBSAHIN-XBXARRHUSA-N 314.312 3.358 30 40 DGEB Cc1ccc2[nH]c(=O)c(/C=N/Nc3nc4ccccc4[nH]3)cc2c1 9292472 XSEMUTZYOPCTMS-VXLYETTFSA-N 317.352 3.159 30 40 DGEB CCc1n[nH]c(SCc2c(C#N)c(C)nn2-c2ccccc2)n1 23503106 BSWPLKMTDZTGAI-UHFFFAOYSA-N 324.413 3.025 30 40 DGEB Cc1cc(CCCSCc2ccc(/C(N)=N/O)s2)on1 26422780 MAEGOZUKUYPEPV-UHFFFAOYSA-N 311.432 3.005 30 40 DGEB Clc1cc(Cl)c2c(c1)C=C(/C=N/N1CCOCC1)CO2 36843728 XCAYKILAJUEIBZ-CAOOACKPSA-N 313.184 3.087 30 40 DGEB Cc1ccc(OCCN2C(=O)/C(=N\O)c3ccc(C)c(C)c32)cc1 46084670 PBUBWRARZRYXSF-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB COc1ccc(NC(=O)[C@@H](C#N)Cc2cccc(OC)c2)cc1 49922143 ITGYJBJVMPBXLD-CQSZACIVSA-N 310.353 3.025 30 40 DGEB C=CCN1COc2c(Cl)cc3c4c(c(=O)oc3c2C1)CCC4 57405801 XXACJXPOAZALNA-UHFFFAOYSA-N 317.772 3.273 30 40 DGEB COc1cccc(C[C@@H](C#N)C(=O)Nc2ccccc2OC)c1 57524831 BYYMAJSTPONFRX-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB CCCN(C[C@H]1COc2ccccc2O1)c1ccc(C#N)cn1 58670398 JYMGQQRTWGNCIT-HNNXBMFYSA-N 309.369 3.010 30 40 DGEB N#Cc1cc(F)c(N[C@H]2CCO[C@@]3(CCSC3)C2)c(F)c1 95971036 MGTYLCNVRSROAV-NHYWBVRUSA-N 310.369 3.303 30 40 DGEB CCOC(=O)/C(=C/Nc1cc(Cl)cc(Cl)c1)C(C)=O 100094481 PVEWATBJUMIIKY-KPKJPENVSA-N 302.157 3.441 30 40 DGEB CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O 100642432 CYZKUXVEDYZLTN-QBFSEMIESA-N 309.321 3.183 30 40 DGEB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC)cc1C#N 225842714 YACBEKLWCUXCMK-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB O=C(OCCC(F)(F)C(F)(F)C(F)(F)F)n1ccnc1 1565680830 FMEOHELDSYRTFQ-UHFFFAOYSA-N 308.153 3.091 30 40 DGEB Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccnc1 523684 LMWXZAMCWSOVLR-UHFFFAOYSA-N 307.382 3.041 30 40 DGEB C[C@H]1CCC[C@H](C)N1CCOc1cc([N+](=O)[O-])ccc1C#N 1661274 ABMTYDQDGFSNKM-STQMWFEESA-N 303.362 3.108 30 40 DGEB C=CCSc1nnc(NC(=O)COc2ccccc2C)s1 2628529 DDDURZHGFNPRLR-UHFFFAOYSA-N 321.427 3.142 30 40 DGEB N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCC2 2730395 DIKGXPAFHCOVFG-UHFFFAOYSA-N 315.423 3.234 30 40 DGEB C=CCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1 7973895 RUJMNRSHZQIXRU-GIJQJNRQSA-N 301.337 3.080 30 40 DGEB N#Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1 16092082 JLJVGVOCIBFQEP-UHFFFAOYSA-N 309.346 3.479 30 40 DGEB COc1cc(C(=O)OCc2cccc(C#N)c2)cc(OC)c1C 24967114 VLJQSQJNNOGLAH-UHFFFAOYSA-N 311.337 3.241 30 40 DGEB Cc1nccn1-c1ccc(CNc2ncccc2C#N)cc1F 63254743 IJAFFBIRTBJNCN-UHFFFAOYSA-N 307.332 3.199 30 40 DGEB C/N=C(/NCc1ccccc1)NCc1nccc2ccccc12 72271868 OQEDSSQXSXKUCP-UHFFFAOYSA-N 304.397 3.100 30 40 DGEB CCCCCCCC(=O)Nn1cnc2sc(CC)cc2c1=O 102819465 CERWPADMCIVTPV-UHFFFAOYSA-N 321.446 3.451 30 40 DGEB Cc1ccccc1Cn1nc(Cc2ccccc2)c(C#N)c1N 225844142 ULZAMKAPSGLSMY-UHFFFAOYSA-N 302.381 3.285 30 40 DGEB CCOC(=O)c1sc(OCc2ccc(F)cc2)c(C#N)c1N 225850500 WZFYVEVQDFHKSQ-UHFFFAOYSA-N 320.345 3.097 30 40 DGEB CCCCCOc1ccccc1/C=N/Nc1ccc2nncn2n1 2685676 KUHGHTIMYWYHMM-LDADJPATSA-N 324.388 3.139 30 40 DGEB C=CCc1ccccc1OC[C@@H](CN1CCCCC1)OC(C)=O 4015352 HNMXRGSFHXPKGG-GOSISDBHSA-N 317.429 3.212 30 40 DGEB COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1)CC2 5244006 AZZKBDKGXLHLKF-UHFFFAOYSA-N 308.381 3.134 30 40 DGEB N#Cc1ccccc1O[C@H](C(=O)N1CCCC1)c1ccccc1 5466763 ZEKCUPSVVLMJBH-SFHVURJKSA-N 306.365 3.301 30 40 DGEB CO/N=C(/CNC(=O)c1cccs1)c1ccc(Cl)cc1 5719838 XHNLLPUETGJWPI-ATVHPVEESA-N 308.790 3.182 30 40 DGEB CC(C)N(Cc1ccccc1)C(=O)COc1cccc(C#N)c1 6401189 BXBGWUKDUNSLRP-UHFFFAOYSA-N 308.381 3.374 30 40 DGEB O=c1ccc2cc(/N=C/c3cccc([N+](=O)[O-])c3O)ccc2o1 6862845 CKPRWQHLYJUJNM-RQZCQDPDSA-N 310.265 3.157 30 40 DGEB Cc1nc(-c2ccccc2Cl)nc(SCC(=O)O)c1C#N 9530863 WAPWQSYVZNXNBG-UHFFFAOYSA-N 319.773 3.154 30 40 DGEB O=C(O)c1cc(/N=C\c2cccn2-c2ccc(O)cc2)ccc1O 15228820 JKASDMMHMBFKHN-ODLFYWEKSA-N 322.320 3.337 30 40 DGEB CNc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1[N+](=O)[O-] 22135250 TXCHXBSJQFLEDM-YRNVUSSQSA-N 310.309 3.165 30 40 DGEB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C#N)c1 22259031 VOLOHCUWIHDTGR-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB N#Cc1cccnc1Oc1ccc(I)cc1 36804240 BAAGBIPVKDJAJZ-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB CN(Cc1cccc(C#N)c1)C[C@H](O)c1cc(F)ccc1F 51322600 QSNOLPWVMXBVRQ-KRWDZBQOSA-N 302.324 3.002 30 40 DGEB Cn1c(Sc2cccc(F)c2C#N)nnc1-c1ccco1 58370201 KZOBRMVJVOFHOX-UHFFFAOYSA-N 300.318 3.237 30 40 DGEB C#CCN(CC(=O)Nc1ccc(F)cc1)[C@H]1CCc2ccccc21 59017965 BFJUQKGWJBCQGU-IBGZPJMESA-N 322.383 3.387 30 40 DGEB Cc1cc(/C(O)=N/c2nc(-c3cccc(Cl)c3)n[nH]2)no1 75127118 ZJTOMZMLNXYNOZ-UHFFFAOYSA-N 303.709 3.058 30 40 DGEB CO[C@H](c1ccc(Cl)cc1)[C@H](C)Nc1nccnc1C#N 96412902 LJABHAAWRRLEMT-HZMBPMFUSA-N 302.765 3.190 30 40 DGEB CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(C#N)c(Cl)c1 101739249 YFAFKZQKXXGPSF-CYBMUJFWSA-N 307.781 3.244 30 40 DGEB N#Cc1cccc(C(=O)NCC[C@@H](O)c2cccc(Cl)c2)c1 225607740 CSQLHNFINFKTQZ-MRXNPFEDSA-N 314.772 3.065 30 40 DGEB C[C@]12CC[C@@H]3[C@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 250854675 PJMNEPMSGCRSRC-RVJFBUOYSA-N 300.398 3.266 30 40 DGEB C[C@H]1Cc2ccccc2N1CCC(=O)Nc1sccc1C#N 23218032 FQLXXTLXQAZABN-LBPRGKRZSA-N 311.410 3.400 30 40 DGEB COc1cc(/C=C\C(=O)c2ccc(O)cc2)cc(OC)c1OC 4917697 UTPDEDVSUZRNQN-WTKPLQERSA-N 314.337 3.314 30 40 DGEB N#CCCSc1nnc(N2CCCCC2)n1-c1ccccc1 7071902 OXUJGESIGLPUPI-UHFFFAOYSA-N 313.430 3.263 30 40 DGEB C=CCSc1nnc(NC(=O)COc2ccc(C)cc2)s1 7594210 ZBABCPVTQMWUPQ-UHFFFAOYSA-N 321.427 3.142 30 40 DGEB CCc1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1 26779531 ZSKQEVBBPUVELZ-UHFFFAOYSA-N 316.792 3.089 30 40 DGEB CC(C)Oc1cccc([C@H](C)NC(=O)N2CCC(C#N)CC2)c1 58377632 OOVLIHWFZPRHNY-AWEZNQCLSA-N 315.417 3.480 30 40 DGEB CCN(C/C(O)=N/c1nncs1)Cc1ccccc1Cl 48367862 XSYCTSDFJGNCDQ-UHFFFAOYSA-N 310.810 3.302 30 40 DGEB Cn1cccc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O 5219219 QROVLZMSGHFWKM-LCYFTJDESA-N 301.346 3.056 30 40 DGEB Cc1cc(N/N=C/c2ccc(F)cc2)nc(-n2nc(C)cc2C)n1 4576062 YDSHZPPJZFHLGN-VXLYETTFSA-N 324.363 3.173 30 40 DGEB Cc1nc2ccccc2nc1N/N=C/c1cccc([N+](=O)[O-])c1 4762624 GKMLGLQNXGAGAE-LICLKQGHSA-N 307.313 3.292 30 40 DGEB O=C(/C=C/c1ccc(O)cc1)c1cccc(N2CCCC2=O)c1 7350071 HNKAKQFWSFRCDI-DHZHZOJOSA-N 307.349 3.415 30 40 DGEB Cc1cc(C(=O)NCCSCc2ccccc2C#N)c(C)o1 15826924 BYANINDVZLRFFW-UHFFFAOYSA-N 314.410 3.431 30 40 DGEB N#CCc1ccc(OCCNc2nccc(C(F)(F)F)n2)cc1 71907732 UDPJVFUDVKBUIU-UHFFFAOYSA-N 322.290 3.052 30 40 DGEB C[C@H](/C(O)=N/c1ncn[nH]1)c1ccc(C[C@@H]2CCCC2=O)cc1 95475007 YGLCOMCGODRKJI-FZMZJTMJSA-N 312.373 3.108 30 40 DGEB C/C=C(C)\C(O)=N\S(=O)(=O)c1ccc(-c2coc(C)n2)cc1 95445046 NKIJNOBKXBOQCV-WMZJFQQLSA-N 320.370 3.261 30 40 DGEB COc1ccc(-c2nnc(SC[C@H](C#N)CCC#N)o2)cc1 7200903 JOWQLOMBDXSRLF-NSHDSACASA-N 314.370 3.281 30 40 DGEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Cl)cc1 40268384 NRJYRDZJQJGWBG-MRXNPFEDSA-N 324.771 3.430 30 40 DGEB S=C(N/N=C1/CCCCc2ccccc21)Nc1cccnc1 103388786 QQGQORMKZLTUJP-SILNSSARSA-N 310.426 3.499 30 40 DGEB COc1ccc(-c2nc(SC(C)C)nc(O)c2C#N)cc1 54749244 IDRNSLYWNQQUBD-UHFFFAOYSA-N 301.371 3.230 30 40 DGEB COc1cccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c1OC 5782557 FNFFJLSPGNMTAK-MHWRWJLKSA-N 301.302 3.058 30 40 DGEB N#Cc1ccc(CNc2nc3ccccc3cc2CO)c(F)c1 81005704 OCQYKJHFKDTXKB-UHFFFAOYSA-N 307.328 3.350 30 40 DGEB N#Cc1cccc(NC(=O)N2CCC[C@H]2CN2CCCCC2)c1 69221121 PDPHBYWLPCRGLW-KRWDZBQOSA-N 312.417 3.040 30 40 DGEB C=CCc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1OC 408705381 DIBPLWRMCCFRFD-UHFFFAOYSA-N 311.337 3.405 30 40 DGEB CCC/N=C(\NCc1ccccn1)NCc1ccc(C)s1 89948066 RIJJSSBXWCOBPU-UHFFFAOYSA-N 302.447 3.097 30 40 DGEB C=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O 409141151 HAVQBJWOAPIZHJ-GXDHUFHOSA-N 312.300 3.164 30 40 DGEB C[C@@H](/C(O)=N/S(=O)(=O)c1cccnc1)c1cccc(Cl)c1 96441808 ZXHHMEPLXXUZAL-SNVBAGLBSA-N 324.789 3.184 30 40 DGEB Cc1cc(NC(=O)CCc2c[nH]c3ccccc23)n(CCC#N)n1 58193794 LEIJECKTVUKQEE-UHFFFAOYSA-N 321.384 3.158 30 40 DGEB Sc1nnc(-c2ccco2)n1/N=C/c1c[nH]c2ccccc12 32491 MHNRKOMTNDUDFM-RQZCQDPDSA-N 309.354 3.190 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\CCCc3ccccc32)cc1 16932903 KQNWJQOEQKMDHH-ISLYRVAYSA-N 314.410 3.014 30 40 DGEB N#CC1(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)CCCC1 42060423 ILPNNVJMLMSSOP-AWEZNQCLSA-N 322.412 3.353 30 40 DGEB CSc1ccc(/C=N/c2cccc3c(O)n[nH]c(=O)c23)cc1 47495 GQOXIGMPMSRGPP-RQZCQDPDSA-N 311.366 3.101 30 40 DGEB O=C(/C=C\Sc1nnnn1-c1ccccc1)c1ccccc1 6337811 UQWCUYTYCUMUJQ-QXMHVHEDSA-N 308.366 3.151 30 40 DGEB COc1ccc(OC)c(/C=N/NCc2ccccc2Cl)c1 8811516 OZEHEGPFBXNIGY-YBFXNURJSA-N 304.777 3.481 30 40 DGEB O/N=C1\c2ccccc2-c2cccc(I)c21 17819837 REBKSGBVQONPLB-FYWRMAATSA-N 321.117 3.498 30 40 DGEB CCOC(=O)c1ccc(C#N)c(SCc2c(C)noc2C)n1 25059599 BCWRGLYKCJWFKB-UHFFFAOYSA-N 317.370 3.027 30 40 DGEB O=S(=O)(/N=C(\O)Cn1ccc2ccccc21)C1CCCCC1 58080938 RHUFAQMSBQEBOQ-UHFFFAOYSA-N 320.414 3.260 30 40 DGEB C=CCN(CC(=O)N1CCc2ccccc21)Cc1ccccc1F 59834195 IGSYBZOGGPEMDB-UHFFFAOYSA-N 324.399 3.403 30 40 DGEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1sccc1C 368701 GECWXDJKSSXYDO-HNNXBMFYSA-N 317.410 3.197 30 40 DGEB O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCO3)ccc1Cl 4922435 YASVCSIUJMAYMV-REZTVBANSA-N 318.716 3.213 30 40 DGEB CN(/N=C/c1cccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6375492 HWPIJNKSDKAVKJ-MDWZMJQESA-N 306.303 3.035 30 40 DGEB Cc1ccc(OCc2cn3ccccc3c2C#N)c([N+](=O)[O-])n1 8720627 QBYBGVOZNXNVRH-UHFFFAOYSA-N 308.297 3.002 30 40 DGEB C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1 13042166 FKKIZTIWKYSTHI-VXGBXAGGSA-N 305.809 3.128 30 40 DGEB C[C@@H]1S/C(=N\N=C\c2ccco2)N(Cc2ccccc2)C1=O 13142428 MTQSZXLIZBMEJW-DNGMLAEQSA-N 313.382 3.134 30 40 DGEB Cc1ccc(CNC(=O)[C@@H](C)O/N=C/c2ccc(F)cc2)cc1 15392019 RNTOVJNMHARCHQ-STCDJXRXSA-N 314.360 3.190 30 40 DGEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2F)cc1 16973526 KBODLCNHJVQQQJ-OAHLLOKOSA-N 311.312 3.000 30 40 DGEB COc1ccccc1CN/N=C/c1ccc(Br)o1 20761687 NHSYMZKUMFDQEG-CXUHLZMHSA-N 309.163 3.174 30 40 DGEB CC(C)(C)/N=C1\NC(=O)N(Cc2ccccc2)[C@H]1NC(C)(C)C 22608773 ZDSPMDOJRXEZKJ-OAHLLOKOSA-N 316.449 3.123 30 40 DGEB Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)/C=C/c1ccccc1 34300880 JKWJQCCQYSQMAG-OUKQBFOZSA-N 304.349 3.370 30 40 DGEB COc1cccc([C@@H](CNc2ncccc2C#N)N2CCCC2)c1 40160636 MOZVJYGHVKFSKX-GOSISDBHSA-N 322.412 3.211 30 40 DGEB C=CCCO[C@@H](C)C(=O)N1CCC[C@@H]1c1ccc(OC)cc1 58245783 YIGTYWKJQGOIOC-WMLDXEAASA-N 303.402 3.340 30 40 DGEB Cc1noc(C)c1CNc1oc(-c2cccs2)nc1C#N 61997274 XFMBBTSUTIMZKV-UHFFFAOYSA-N 300.343 3.492 30 40 DGEB CN(C(=O)CSCC(=O)c1ccccc1)c1cccc(C#N)c1 69489113 ICWCHWAXEQDATQ-UHFFFAOYSA-N 324.405 3.137 30 40 DGEB Cc1cnc(C(=O)N(CCC#N)c2ccc(C)c(Cl)c2)cn1 72288704 WCSDJWLQPMHCGH-UHFFFAOYSA-N 314.776 3.307 30 40 DGEB C=CCO[C@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1)c1ccccn1 79360635 RVRFOEQGOMRESJ-APWZRJJASA-N 324.424 3.381 30 40 DGEB COC(=O)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931209 IMUPRHUKJNMEOL-XSFVSMFZSA-N 324.380 3.060 30 40 DGEB CC[C@H](CC#N)NCC(C)(C)C(=O)NCc1ccccc1Cl 583651865 UYAMOFVETPTBHY-CQSZACIVSA-N 321.852 3.264 30 40 DGEB CCOc1ccc(-c2nc(C#N)c(NCCCOC)o2)cc1 2363489 LMQRFPHETGXQAD-UHFFFAOYSA-N 301.346 3.060 30 40 DGEB N#CCCN(CCC#N)C(=O)CCCOc1ccccc1Cl 65590949 BCKFDUKFQHNSKE-UHFFFAOYSA-N 319.792 3.155 30 40 DGEB CC[C@@H]1CCCCN1C(=O)CSc1nc(C)cc(C)c1C#N 9313486 GIHPIYNPDOYHDZ-CQSZACIVSA-N 317.458 3.453 30 40 DGEB C[C@H](Nc1ncc(Br)cn1)c1ccc(C#N)cc1 67119816 VNROGBNXDKOUSL-VIFPVBQESA-N 303.163 3.284 30 40 DGEB CC[C@@H](O/N=C/c1ccc(Cl)cc1)C(=O)Nc1cc(C)on1 16340382 ZCHNENPGDHCPAO-LFMVTYOGSA-N 321.764 3.404 30 40 DGEB Cc1nc(C2(NCc3ccc(C#N)cc3F)CCCCC2)no1 71833200 OIMSCBFOVHLSCA-UHFFFAOYSA-N 314.364 3.338 30 40 DGEB C=CCC(CC=C)C(=O)Nc1nc(-c2cnn(C)c2)cs1 84318787 MWNVLAQJNUPNPA-UHFFFAOYSA-N 302.403 3.251 30 40 DGEB C=CCN(Cc1ccc(Cl)s1)C(=O)C[C@H](C)C(=O)OC 84636690 IHMCPSKMICOJPY-JTQLQIEISA-N 315.822 3.115 30 40 DGEB C#CCN1C(=O)S/C(=C/c2cn(CC)c3ccccc23)C1=O 408917705 AFJORUQDQBLURA-XNTDXEJSSA-N 310.378 3.331 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)COc1ccccc1C(F)(F)F 8980734 FNZWVNJZKZTYJE-AWEZNQCLSA-N 314.307 3.139 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)c(Cl)c1 96319390 XBCBMGUHFLRJEI-UHFFFAOYSA-N 300.701 3.193 30 40 DGEB COc1ccc(F)cc1CSCC(=O)NC1(C#N)CCCC1 71862843 FLCKQGJKIGZIHA-UHFFFAOYSA-N 322.405 3.020 30 40 DGEB C[C@H](N[C@@H](C)c1ccccc1F)C(=O)Nc1sccc1C#N 32797272 UYNYSGKTAYEWSR-QWRGUYRKSA-N 317.389 3.437 30 40 DGEB CCOC(=O)c1sc(=S)n(CC)c1/N=C(\O)C1CC1 545724 CTRMKXKXMPGFIV-UHFFFAOYSA-N 300.405 3.474 30 40 DGEB CC(=O)Nc1c(Br)cc(C#N)cc1Br 2243477 NBBOIBLVNBKLFI-UHFFFAOYSA-N 317.968 3.042 30 40 DGEB C[C@@H]1CN/C(=N/c2ccccc2/N=C2/NC[C@@H](C)S2)S1 5530259 UHGYHTYYXRURLK-NXEZZACHSA-N 306.460 3.111 30 40 DGEB C#CC[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16911511 GWRWQCXXBJFGRN-QRKKIEFCSA-N 316.317 3.484 30 40 DGEB COc1ccc(OC)c(C[C@@H](C#N)C(=O)Nc2ccccc2C)c1 57524915 LTYLBDSHODNTBX-HNNXBMFYSA-N 324.380 3.333 30 40 DGEB N#Cc1ccc(C(=O)N[C@H](c2ccc(F)cc2)C(F)(F)F)nc1 71911047 RWBUFOYHLLKNJO-CYBMUJFWSA-N 323.249 3.126 30 40 DGEB CC(C)CC(=O)N[C@H](C#N)c1nnc(Nc2ccccc2)s1 72238740 OINDQRITYQUSBW-GFCCVEGCSA-N 315.402 3.009 30 40 DGEB Cn1ccc([C@@H](Nc2ncccc2C#N)c2ccc(F)cc2)n1 239619617 BFUYYOGUHQOCTD-INIZCTEOSA-N 307.332 3.027 30 40 DGEB C#Cc1ccc(Oc2ccc(I)cn2)cc1 685937638 MVUVAXODUKKZHF-UHFFFAOYSA-N 321.117 3.460 30 40 DGEB NS(=O)(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 294306 TZBZWVWKSQXYNX-XDHOZWIPSA-N 310.378 3.238 30 40 DGEB C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21 1320634 FRDPPKPVGXPECQ-HXUWFJFHSA-N 321.376 3.070 30 40 DGEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccs1 3237404 BICUKHXYCGIXKA-UHFFFAOYSA-N 320.757 3.069 30 40 DGEB O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1 4016261 HFILHQJONNREKN-QGOAFFKASA-N 311.341 3.182 30 40 DGEB C=CCN1/C(=N/c2cccnc2)SC[C@]1(O)c1ccccc1 4138560 ZSXQXEVSZAXWPQ-DOMQTXCISA-N 311.410 3.149 30 40 DGEB C[C@H](C#N)Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 6946392 HKHFQVRNCMGZPB-MNOVXSKESA-N 320.443 3.190 30 40 DGEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CC3)c2)c1 12910916 JRIUQHSFJRODGW-UHFFFAOYSA-N 319.360 3.222 30 40 DGEB Cc1csc(C2=C(N)N([C@@H](C)CCCC(C)C)CC2=O)n1 13728938 AWSILQAVRCZEPZ-LBPRGKRZSA-N 307.463 3.178 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 25103930 ZSNGOVLQYHXIBN-QZTJIDSGSA-N 308.356 3.459 30 40 DGEB Cc1nn(Cc2ccc(SC(F)F)cc2)c(=O)c(C#N)c1C 58186016 ZIINVICHOYFVHF-UHFFFAOYSA-N 321.352 3.095 30 40 DGEB COc1ccc(/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC 58305552 GJUQFQKCQJFZHP-FNORWQNLSA-N 300.358 3.377 30 40 DGEB N#CCCN(Cc1cccnc1)C(=O)[C@H]1CCCc2ccccc21 58341200 HEJNHAKCOTWQBF-IBGZPJMESA-N 319.408 3.444 30 40 DGEB N#C[C@@H](Cc1cccc2[nH]ccc12)C(=O)Nc1ccc(O)cc1 61718073 CRZBOTXWCUYTRK-CYBMUJFWSA-N 305.337 3.194 30 40 DGEB CN(C)/C=C/C(=O)c1ccc(OC(F)F)cc1OC(F)F 85397043 RQVXVUXHRZHBMP-AATRIKPKSA-N 307.243 3.147 30 40 DGEB N#CCC(=O)N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2 185564458 PFJSWSHJDDNBCB-IBGZPJMESA-N 306.365 3.131 30 40 DGEB CN(Cc1ccccc1)c1ncc(Br)cc1C#N 217262038 XBPRILHWCMCPEJ-UHFFFAOYSA-N 302.175 3.352 30 40 DGEB C[C@H]1CCCCN1c1ccc(NC(=O)C(F)(F)F)cc1C#N 226280241 NHILDEUIEXDNAN-JTQLQIEISA-N 311.307 3.438 30 40 DGEB Cc1c(Cl)cccc1/N=C/c1ccc(OCC(N)=O)cc1 408904816 PBELHVZPGXEWNF-DJKKODMXSA-N 302.761 3.263 30 40 DGEB C=CCN1C(=O)N/C(=C/c2ccc(OCC)c3ccccc23)C1=O 409139530 AVPVDUZJRRAUSG-FOWTUZBSSA-N 322.364 3.317 30 40 DGEB Cc1ccc(C(=O)NC(=S)Nc2ccccc2C#N)c(C)c1 570434 GKFQFQDXFZZMNP-UHFFFAOYSA-N 309.394 3.302 30 40 DGEB CCOc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12774376 LUTOVUFXDCSGDI-BJMVGYQFSA-N 308.337 3.151 30 40 DGEB C/C(=N\N=C(/C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 5788792 GEUBBAJDJQXRBE-AYKLPDECSA-N 324.336 3.377 30 40 DGEB Cc1csc(SCC(=O)[C@H](C#N)c2nc(C)cs2)n1 7834653 AQTMIKQLDHJNDK-VIFPVBQESA-N 309.441 3.185 30 40 DGEB C=CCCO[C@H](C)C(=O)N[C@H]1CCOc2c(Cl)cccc21 69358671 BDDPVQNNRBXTDY-RISCZKNCSA-N 309.793 3.261 30 40 DGEB COc1cc(CNc2cnc(C#N)cn2)ccc1OC1CCCC1 195567091 BVINIMPINUNCRM-UHFFFAOYSA-N 324.384 3.290 30 40 DGEB C=CCNC(=O)Nc1ccccc1NC(=O)c1ccccc1F 36709639 KUJZTPQUBPFLMK-UHFFFAOYSA-N 313.332 3.386 30 40 DGEB C=C(C)Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(C)sc21 32070139 USUMZYGBLHBDRM-UHFFFAOYSA-N 312.394 3.098 30 40 DGEB COc1ccccc1C[C@@H](C#N)C(=O)Nc1ccccc1OC 57525029 QNSXLZINGKPPQN-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB O/N=C/c1ccc(-c2ccc(I)cc2)o1 113861642 LSNVZQZOXPJGPU-NTUHNPAUSA-N 313.094 3.359 30 40 DGEB Cc1nc2cc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)ccc2o1 14169325 DVYZOXYAJMEYOC-LLVKDONJSA-N 321.336 3.414 30 40 DGEB Cc1cc(CCC(=O)NC(C)(C)C#N)ccc1Br 81734106 GOCRNBKZHCQQSM-UHFFFAOYSA-N 309.207 3.109 30 40 DGEB CC(C)c1ccc([C@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1 85697702 WLKBGQHDJBMBOW-CYBMUJFWSA-N 312.373 3.218 30 40 DGEB C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)ON=C1C 409086798 WYWSKVTXPNKMMX-WDZFZDKYSA-N 310.136 3.322 30 40 DGEB Cc1ccc(OCc2cccc(C(=O)N(C)[C@@H](C)CC#N)c2)cn1 79310159 IICDTNJYINRHJB-HNNXBMFYSA-N 323.396 3.343 30 40 DGEB COc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225808974 MRGUZDVHLGDQJX-PXAZEXFGSA-N 302.374 3.101 30 40 DGEB CCOc1ccc(NC(=O)C2(OCC)CCCC2)c(C#N)c1 225829029 CDXNCIJHXFSDLU-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N/N=C\c1ccco1 5665107 QKVSXVIETMDKAJ-SOFYXZRVSA-N 308.124 3.362 30 40 DGEB O/N=C1\CCC=CCC[C@H]1Sc1nnnn1-c1ccccc1 18090055 NVILFCLLLOCAMB-PLZUFLMQSA-N 315.402 3.083 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/[C@H]2C[C@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 4610343 DDAXDTFFFWBTPX-AJQVNLNXSA-N 304.306 3.337 30 40 DGEB N#Cc1ccccc1CN1CCCN(Cc2ccccc2)CC1 22807579 VATCWFLXBBOXSJ-UHFFFAOYSA-N 305.425 3.266 30 40 DGEB CCOc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)cc1OC 7779377 RVHUBLWRUHFJDB-UHFFFAOYSA-N 324.380 3.238 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(C)c(C)c1 10009794 KUZLQTFSMMLQRF-UHFFFAOYSA-N 322.408 3.400 30 40 DGEB C/N=C(\O)C1CCN([C@@H](C)C(=O)c2c[nH]c3ccccc23)CC1 29165087 JZOSGPPWTIBSTB-LBPRGKRZSA-N 313.401 3.037 30 40 DGEB Cc1ccc(CNC2CCN(c3ccc(C#N)cn3)CC2)cc1F 67121400 DGRFPNHHLBWZDG-UHFFFAOYSA-N 324.403 3.159 30 40 DGEB N#Cc1cccc(NC(=O)N2CCC[C@@H]2CN2CCCCC2)c1 69221120 PDPHBYWLPCRGLW-QGZVFWFLSA-N 312.417 3.040 30 40 DGEB C=CCCO[C@H](C)C(=O)N1CCC[C@H](c2nc(CC)cs2)C1 72282171 QWTYABZTYOQNHE-KGLIPLIRSA-N 322.474 3.393 30 40 DGEB C[C@@H](Sc1ccc(C#N)c(C(F)(F)F)c1)C(=O)NC1CC1 95997464 YLMCRJCKFCBTGR-MRVPVSSYSA-N 314.332 3.336 30 40 DGEB Cc1ccc(Nc2nc(Cn3cnc(C#N)n3)cs2)cc1C 97134842 YDQLELBMYAISOE-UHFFFAOYSA-N 310.386 3.015 30 40 DGEB COc1ccc(N/C=C2/C(=O)c3ccccc3N2C(C)=O)cc1 100485863 FGTHWBHTJLHRAX-BOPFTXTBSA-N 308.337 3.198 30 40 DGEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1 102802312 RVQWLRSCAVZACB-UYTDBDHRSA-N 307.349 3.047 30 40 DGEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1ccc(F)cc1Cl 103503898 BVIUIHVFWQXYFZ-CYBMUJFWSA-N 322.767 3.250 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](NCc2ccc(C#N)o2)C1 131368980 ZSJPYICUGGCOQJ-CHWSQXEVSA-N 319.405 3.077 30 40 DGEB CC(C)c1nc(SCc2ccccc2F)nc(N)c1C#N 225892418 WZHNEMHKGIXJCD-UHFFFAOYSA-N 302.378 3.485 30 40 DGEB Cn1cccc1/C=N\c1ccc(I)cc1 409099822 LURZRZWZTMZAQC-ZROIWOOFSA-N 310.138 3.380 30 40 DGEB Cc1nccc([C@H]2CCCN(c3ccc(Cl)c(C#N)n3)C2)n1 584907682 KYWQPKUCKYEQGU-LBPRGKRZSA-N 313.792 3.089 30 40 DGEB N#Cc1c(N)n(-c2ccc(F)cc2)c2nc3ccccc3nc12 500360 AXNMXHGGQNYCGC-UHFFFAOYSA-N 303.300 3.167 30 40 DGEB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C 3448692 OFUZCDFCXCZGIJ-MLGOLLRUSA-N 308.809 3.470 30 40 DGEB C[C@H](CCc1ccccc1)NC(=O)CO/N=C/c1ccccc1 5348532 MOXGAIKVTCRDRQ-ZGPWBKFBSA-N 310.397 3.175 30 40 DGEB N#Cc1ccc(OCC(=O)NCC2(c3ccccc3)CCC2)cc1 8728913 JJFKFMMKKZZWKQ-UHFFFAOYSA-N 320.392 3.175 30 40 DGEB CCOC(=O)c1cc[n+]([C@H](C)C(=O)c2cccc(Cl)c2)cc1 11566416 ROTMAULREYCWAO-GFCCVEGCSA-N 318.780 3.248 30 40 DGEB CC(C)Cc1ccc(S(=O)(=O)NN=C(C2CC2)C2CC2)cc1 17055446 BNTNARFGYOKOPJ-UHFFFAOYSA-N 320.458 3.339 30 40 DGEB N#Cc1ccc(OCc2ccc(C(=O)N3CCCC3)cc2)cc1 26852894 QBQNZKRGFYTUMN-UHFFFAOYSA-N 306.365 3.373 30 40 DGEB CN(CCCOc1ccc(F)cc1)C(=O)c1cccc(C#N)c1 40089578 GWVCJEJSJCGGHI-UHFFFAOYSA-N 312.344 3.238 30 40 DGEB COc1cc(C)c([C@H](C)NC(=O)c2ccc(C#N)cc2)cc1OC 40106642 AMQCDXRIAIGGBI-ZDUSSCGKSA-N 324.380 3.375 30 40 DGEB N#Cc1ccc(CNC[C@H]2CCN(c3ccc(F)cc3)C2)cc1 71825399 FVAQVZZFFIRFQT-QGZVFWFLSA-N 309.388 3.313 30 40 DGEB COC(C)(C)C[C@@H](C)NC(=O)N[C@H](C)c1ccc(C#N)cc1 76069686 DJSSABHOULKMHC-CHWSQXEVSA-N 303.406 3.122 30 40 DGEB Cn1c(COc2cccc(F)c2C#N)nnc1-c1ccccc1 95438585 AAHMNFWNONHJKL-UHFFFAOYSA-N 308.316 3.072 30 40 DGEB C[C@@]1(C(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)CCCO1 95982260 VYALIDTXRWPLPX-RISCZKNCSA-N 313.184 3.243 30 40 DGEB CCOC(=O)N(C)C1CCN([C@H](C)c2cccc(C#N)c2)CC1 225457355 GOUARIPQWNIDHF-CQSZACIVSA-N 315.417 3.172 30 40 DGEB Cc1c(Cl)cnc(N2CCc3ccccc3[C@@H]2CO)c1C#N 516087974 FQBGIFDGUYHOKC-INIZCTEOSA-N 313.788 3.011 30 40 DGEB N#Cc1ccc(CCC(=O)NCc2ccc(C3CC3)nc2)cc1 1565522618 LSVSTXGJWDRPGO-UHFFFAOYSA-N 305.381 3.080 30 40 DGEB C[C@H]1[C@H](c2ccccc2)C[C@@H](C)N1S(=O)(=O)CCCCC#N 78904028 VXPIUSYXSXHNQN-HLLBOEOZSA-N 320.458 3.277 30 40 DGEB COc1ccc(/C=C/C(=O)C(C(=O)O)=C2SCS2)cc1 6940008 OUOITKYNPPXIAK-QPJJXVBHSA-N 308.380 3.011 30 40 DGEB CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C#N)cc1 3323664 KJILMDSMHHNRDV-ZDUSSCGKSA-N 308.337 3.167 30 40 DGEB C=CCOC(=O)Nc1c(C(=O)OCC)[nH]c2ccc(OC)cc12 2313835 KNEKTYJMYJKMJS-UHFFFAOYSA-N 318.329 3.088 30 40 DGEB COc1cc([N+](=O)[O-])ccc1N/C(C)=C/C(=O)c1cccnc1 27835327 JIUXZLRFLQKOMR-DHZHZOJOSA-N 313.313 3.197 30 40 DGEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1O 4172038 SQXJTVVJDOFFPJ-FBCYGCLPSA-N 311.263 3.261 30 40 DGEB C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OC)=C1C 7550921 XQZZPECWDSRRML-CQSZACIVSA-N 320.776 3.039 30 40 DGEB N#Cc1cccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)c1 71832864 PEFLNOWRBSLYQL-MRXNPFEDSA-N 320.314 3.400 30 40 DGEB CCCC[C@@H](ON=C(C)C)C(=O)N1CCC(N2CCCC2)CC1 95468843 LRKOPKCRTRRWSL-QGZVFWFLSA-N 323.481 3.044 30 40 DGEB N#CCC(=O)NCCSCc1ccc(Cl)cc1Cl 195567793 CKTWBOCUCFSQKR-UHFFFAOYSA-N 303.214 3.256 30 40 DGEB Cc1oc(-c2cnn(C)c2)nc1/C(O)=N/[C@H]1CCCC(F)(F)C1 330186638 JWMBNGJJRGXANX-NSHDSACASA-N 324.331 3.266 30 40 DGEB N#Cc1ccc(Cl)cc1N(CC1CC1)C(=O)[C@H]1CCCO1 96403912 VMBBLBJMHSTCOI-OAHLLOKOSA-N 304.777 3.134 30 40 DGEB C#CCOc1ccc(F)cc1NC(=O)Nc1c(C)noc1C 96434386 RCYULMOAVZYFFS-UHFFFAOYSA-N 303.293 3.087 30 40 DGEB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@H](C)CC#N 58343368 HRYCIIIUKCVGHG-CYBMUJFWSA-N 308.447 3.181 30 40 DGEB N/C(S)=N/N=C/c1ccccc1OCc1cccc(Cl)c1 8665919 LXWXXNAEICBAJF-GIJQJNRQSA-N 319.817 3.497 30 40 DGEB N#Cc1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2 38730 HSUBIVXNBSPEOR-UHFFFAOYSA-N 312.350 3.059 30 40 DGEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N\N=C\c1ccco1 1574654 QKVSXVIETMDKAJ-OMCISZLKSA-N 308.124 3.362 30 40 DGEB CCc1ccc(CN(C)CC(=O)Nc2sccc2C#N)cc1 3447862 YUAVBMIBWKHFRG-UHFFFAOYSA-N 313.426 3.253 30 40 DGEB C=CCO[C@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccccc1O 6416775 YWOZZOMLBRTDAP-IFMUVIIVSA-N 323.348 3.492 30 40 DGEB COc1ccc(/C=N/NCc2ccccc2Cl)c(OC)c1 8811512 WCOZKOTUBODTPZ-YBFXNURJSA-N 304.777 3.481 30 40 DGEB COc1ccc(Cl)cc1NC(=O)COc1cccc(C#N)c1 13017097 IPLBVQIYVHGNPK-UHFFFAOYSA-N 316.744 3.238 30 40 DGEB COc1cccc(-c2cc(-c3cccnc3)nc(N)c2C#N)c1 20332244 FXLVPSJTDHPSJJ-UHFFFAOYSA-N 302.337 3.273 30 40 DGEB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N[C@@H](C)CC#N 58343367 HRYCIIIUKCVGHG-ZDUSSCGKSA-N 308.447 3.181 30 40 DGEB Cc1ncc(CN(C)C(=O)Nc2cc(C#N)cc(F)c2C)s1 71808658 ZQMHISYNZZRBRY-UHFFFAOYSA-N 318.377 3.435 30 40 DGEB CCOc1cccc(/C=N/c2cc([N+](=O)[O-])cc(C)c2O)c1O 95482073 XKGCOBRMJVDQKR-RQZCQDPDSA-N 316.313 3.464 30 40 DGEB N#Cc1ccc(NCCC2CCN(CC(F)(F)F)CC2)nc1 96452684 MWNSDJMTSFXFNA-UHFFFAOYSA-N 312.339 3.030 30 40 DGEB COc1ccc(/C=C/C(=O)/C=C(\N)C(Cl)(Cl)Cl)cc1 101464808 GCLKTCDGODUPFG-FDURECBRSA-N 320.603 3.490 30 40 DGEB Cc1cccc(-c2ncc(B3OC(C)(C)C(C)(C)O3)s2)c1 169906775 IVMAFKGDRLPSKI-UHFFFAOYSA-N 301.220 3.418 30 40 DGEB N#Cc1nn(-c2ccccc2Cl)nc1N1CCCCCC1 256047086 KGPXCZLHPYSLLG-UHFFFAOYSA-N 301.781 3.173 30 40 DGEB COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC 58801 OUYHLFIDNQNDIU-CXUHLZMHSA-N 302.286 3.068 30 40 DGEB N#Cc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 486821 MSNMJQBBLBHUGO-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB CCOC(=O)c1cc2c(ccn2C)n1Cc1ccc(C#N)cc1 1353675 NZJSBRPZDVQERY-UHFFFAOYSA-N 307.353 3.076 30 40 DGEB COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1OC 5163333 WZQDNFBUWQZOFB-WOJGMQOQSA-N 314.341 3.238 30 40 DGEB N#CCSc1ccccc1NC(=O)CN1CCc2ccccc21 5638220 HVIYHGSYGPKHMW-UHFFFAOYSA-N 323.421 3.303 30 40 DGEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc(F)cc1 13759163 UXOLQSRZFCHONO-UHFFFAOYSA-N 321.375 3.411 30 40 DGEB C#C[C@@H]1CN(Cc2ccccc2)C[C@@H](C#C)N1Cc1ccccc1 19690813 ZTFOEIQRDUQSCM-FGZHOGPDSA-N 314.432 3.008 30 40 DGEB COC[C@@H](C)/N=C(/N)SCc1ccc(Cl)c2cccnc12 55062108 QOUAMUQFIMOEJR-SNVBAGLBSA-N 323.849 3.471 30 40 DGEB Cc1ccc([C@H](CNC(=O)Nc2cccc(C#N)c2)N(C)C)cc1 58060482 ITGILJYWDMZVOA-SFHVURJKSA-N 322.412 3.291 30 40 DGEB C=C(C)CNC1=NN=C(c2ccc(Br)cc2)CS1 71927878 ZMSLZZMMEXAKQJ-UHFFFAOYSA-N 324.247 3.422 30 40 DGEB CN(C)CCN(CCOc1ccc(C#N)cc1)c1ccccc1 89314278 FBBCICMGQWAOLZ-UHFFFAOYSA-N 309.413 3.005 30 40 DGEB COc1ncccc1CNc1c(C#N)cnc2c(C)cccc12 89689026 RWEZNQXMAGZENI-UHFFFAOYSA-N 304.353 3.431 30 40 DGEB CC1(C)OB(c2cc(F)c(C(F)(F)F)c(F)c2)OC1(C)C 203642155 HJRPDUSMHNOSPO-UHFFFAOYSA-N 308.055 3.283 30 40 DGEB O=C(O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 5119811 FCHRLPPUNQKKMO-FBCYGCLPSA-N 309.247 3.245 30 40 DGEB COc1ccccc1[C@H](C)N[C@@H](C)C(=O)Nc1cccc(C#N)c1 57679365 DTWJPDQTCYPAQU-KBPBESRZSA-N 323.396 3.245 30 40 DGEB N#CCc1cccc(C(=O)Oc2cncc(Br)c2)c1 96407095 GDNPEKKTHKVHEY-UHFFFAOYSA-N 317.142 3.129 30 40 DGEB O=c1[nH]c2ccc(/N=C/C=C/c3ccc([N+](=O)[O-])cc3)cc2[nH]1 3001687 MOCFWVQRFKWXTG-UIZJRPAISA-N 308.297 3.180 30 40 DGEB N#Cc1ccc(COC(=O)CCC(=O)c2ccc(F)cc2)cc1 3300954 UKNFFQCOJVFPHK-UHFFFAOYSA-N 311.312 3.404 30 40 DGEB Cn1c(CNc2ccc(C(=O)O)cc2)c(C#N)c2ccccc21 3903945 OHXJOSAFLOHFOY-UHFFFAOYSA-N 305.337 3.360 30 40 DGEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccccc1)NCC2 4090352 FCOPMRBNESHYJK-VBKFSLOCSA-N 309.365 3.073 30 40 DGEB biogenic CCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 5950731 PWBBEIUHUSIWCB-LICLKQGHSA-N 313.313 3.400 30 40 DGEB CSC1=N[C@H](c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1C 6634398 CKMROGNGYZPCOV-CQSZACIVSA-N 319.386 3.163 30 40 DGEB C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C)cc1 6814354 BKTHIWAUCBHRPB-SFHVURJKSA-N 323.392 3.065 30 40 DGEB Cc1sc(NC(=O)COc2ccccc2F)c(C#N)c1C 14109609 QSYBIFOCEIUGPV-UHFFFAOYSA-N 304.346 3.393 30 40 DGEB C=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 15085325 ZFAMUADVFHGUPX-UHFFFAOYSA-N 303.339 3.082 30 40 DGEB CCCc1c(C)nc(N)c(C#N)c1-c1ccc(OC)c(OC)c1 19848280 HJUJHTKRYKDPCT-UHFFFAOYSA-N 311.385 3.481 30 40 DGEB CCOC(=O)c1cc[n+](CC(=O)c2cccc3ccccc23)cc1 36627578 ZOINNEBCPNAYLQ-UHFFFAOYSA-N 320.368 3.187 30 40 DGEB C[C@@](C#N)(NC(=O)CSc1c(F)cc(F)cc1F)C1CC1 54476428 VTEOZMRXCPGSQH-AWEZNQCLSA-N 314.332 3.004 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)c1ccn(-c2ccccc2)n1 58225042 PDWNAHWHRLSPMA-UHFFFAOYSA-N 320.352 3.021 30 40 DGEB N#CCCN(Cc1cccnc1)C(=O)c1ccc2c(c1)CCC2 69516001 QIZPZQMCPVHZNF-UHFFFAOYSA-N 305.381 3.126 30 40 DGEB COc1ccsc1C(=O)N[C@H](C#N)c1ccc(F)cc1F 71908127 PQSDRRWIVXDRRK-LLVKDONJSA-N 308.309 3.030 30 40 DGEB CN(C(=O)c1c(F)ccc(OC(F)F)c1F)C1(C#N)CCC1 96500835 OSRQGWFIJMZUBH-UHFFFAOYSA-N 316.254 3.084 30 40 DGEB C=CCOc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1 121613419 JTCOGDXSZFFQBW-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCC)cc1C#N 225839400 AUDSPSYLJVWHCX-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB CCOCCOc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225876626 IQEFEXISJFGQKB-UHFFFAOYSA-N 319.792 3.059 30 40 DGEB Cc1ccc(N2C(=O)CS/C2=N\C(=O)c2ccccc2)cc1 4832305 ZVNLBMBNQMWFRY-ZCXUNETKSA-N 310.378 3.271 30 40 DGEB COc1ccccc1/C(C)=N/NC(=S)NCc1ccccc1 5445403 ZMYLPJFGIDIKKI-CPNJWEJPSA-N 313.426 3.084 30 40 DGEB CCCCc1nc(NCCN(C)C)c(C#N)c2c1CCCC2 6760667 PKMWQXPHJFHHMN-UHFFFAOYSA-N 300.450 3.148 30 40 DGEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 9262147 MBVDVFVPZGCJRL-SWLSCSKDSA-N 322.755 3.371 30 40 DGEB C[C@H](NCCC(=O)Nc1ccc(C#N)cc1)c1ccccc1F 12824398 SPZIUHCMULMVKE-ZDUSSCGKSA-N 311.360 3.377 30 40 DGEB Cc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164900 NAKCCKCKXMRSNG-GTNSWQLSSA-N 308.385 3.163 30 40 DGEB CCc1ccc(C(=O)/C=C\N[C@H](Cc2ccccc2)C(=O)O)cc1 16161439 MZFFSYONLLYBMM-MENFKHAKSA-N 323.392 3.231 30 40 DGEB COc1cc(C(=O)/C=C/c2ccccc2O)cc(OC)c1OC 40938601 RKKOGMRFEQAADP-CMDGGOBGSA-N 314.337 3.314 30 40 DGEB C=CCOc1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1 52411076 CMRCWKVDLYSJDC-KRWDZBQOSA-N 311.337 3.030 30 40 DGEB CCOc1ccc(Cl)c(C(=O)N(CC#N)c2ccccc2)n1 58227153 LDJZMMSWKIPYKG-UHFFFAOYSA-N 315.760 3.304 30 40 DGEB N#Cc1cccc(Cl)c1NCCc1n[nH]c(-c2ccco2)n1 89768075 WVXZXLCODCVIPJ-UHFFFAOYSA-N 313.748 3.244 30 40 DGEB CCN(C(=O)c1ccc(C#N)cn1)c1ccc(C#N)c(Cl)c1 91206908 RIUUOVAEIBDDQH-UHFFFAOYSA-N 310.744 3.145 30 40 DGEB CO[C@H](c1ccc(Cl)cc1)[C@@H](C)Nc1nccnc1C#N 96412903 LJABHAAWRRLEMT-YGRLFVJLSA-N 302.765 3.190 30 40 DGEB C[C@@H](CO)[C@@H](C)NC(=O)c1ccccc1Oc1ccccc1C#N 97047395 IJBQLUDYUBJOEG-UONOGXRCSA-N 324.380 3.097 30 40 DGEB COc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C#N 225808460 BHVHUQHCKUOKLV-PXAZEXFGSA-N 302.374 3.101 30 40 DGEB O=C(OCCC(F)(C(F)(F)F)C(F)(F)F)n1ccnc1 1083812515 MVHGALLDMZVQET-UHFFFAOYSA-N 308.153 3.091 30 40 DGEB Cc1c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(C#N)n1C 5688038 KTSANBLWCFHZOO-IFRROFPPSA-N 307.279 3.065 30 40 DGEB O=C1N/C(=N\C2CCCC2)S/C1=C\c1ccc(F)c(F)c1 21313856 YCACHPAWJOTBOD-JYRVWZFOSA-N 308.353 3.467 30 40 DGEB N#Cc1ccccc1NC(=O)CCN1CCCc2ccccc21 24831643 OCBBADPJGIHXTI-UHFFFAOYSA-N 305.381 3.340 30 40 DGEB O=C(/C=C/c1ccc2c(c1)OCCO2)OCC#Cc1ccccc1 47896030 VATMTUXQOPZHAX-PKNBQFBNSA-N 320.344 3.066 30 40 DGEB COc1ccc(OC)c(C[C@H](C#N)C(=O)Nc2ccccc2)c1 49922152 XILNUNXPYFWTJJ-CQSZACIVSA-N 310.353 3.025 30 40 DGEB C#CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCC)cc1 54701996 SOOLMIPUCVYVHR-SFHVURJKSA-N 306.365 3.285 30 40 DGEB N#Cc1cc(F)c(NC[C@@H]2CCN(CC(F)(F)F)C2)c(F)c1 89762085 FNYUJAPHPPOHHW-VIFPVBQESA-N 319.277 3.133 30 40 DGEB Cc1noc(C)c1[C@@H](C)CNc1ccc([N+](=O)[O-])cc1C#N 95433706 DGMYLFRGLLDKQE-VIFPVBQESA-N 300.318 3.287 30 40 DGEB N#CCN1CCC2(CC[C@@H](N3CCCC3)c3ccccc32)CC1 96079646 DKMIVRURBZDNDI-LJQANCHMSA-N 309.457 3.474 30 40 DGEB N#Cc1ncccc1N1CCC(c2ccc3cccnc3n2)CC1 594591026 JBGOZKKRNGGNSA-UHFFFAOYSA-N 315.380 3.280 30 40 DGEB CO/N=C(/C[S@](=O)c1ccc(C)cc1)c1ccc(OC)cc1 1382788 RRUOPQJJKBKNRM-WLBHNISZSA-N 317.410 3.162 30 40 DGEB CCCCCCCCCCCC1[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 1573100 FGDADJYVAJLZLT-MQVJKMGUSA-N 317.433 3.459 30 40 DGEB Cc1cc(Cl)ccc1OCC(=O)NC1(C#N)CCCCC1 3448049 ZXMOKCHXNWPOBT-UHFFFAOYSA-N 306.793 3.370 30 40 DGEB N#Cc1ccc(OCC(=O)Nc2sccc2C#N)c(Cl)c1 7856682 UXYGMCYJMSRPSI-UHFFFAOYSA-N 317.757 3.162 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(O)c1 8720512 HLWRGANCGHLVIB-QGZVFWFLSA-N 310.353 3.153 30 40 DGEB Cc1nc2c3c4c(sc3nc(N=[N+]=[N-])n2n1)COC(C)(C)C4 13940876 LQBBWZAFGLYBET-UHFFFAOYSA-N 315.362 3.441 30 40 DGEB Cc1cc(NC(=O)[C@H](C)O/N=C/c2ccc(C(C)C)cc2)no1 15394291 HJTKLFKDRSIKOJ-SGPNVBEDSA-N 315.373 3.484 30 40 DGEB CCN(C(C)=O)c1nc(/C=C/C(=O)c2ccc(O)cc2)cs1 28621263 RVDOMBWZGSORJZ-RMKNXTFCSA-N 316.382 3.118 30 40 DGEB Cc1cccc(OCCN(C)C(=O)NCC#Cc2ccccc2)c1 32802865 IKDQWYRTFWYVRG-UHFFFAOYSA-N 322.408 3.067 30 40 DGEB COc1ccc([C@H](C#N)N2CCO[C@H](c3ccccc3)C2)cc1O 41194261 OFORMKKGLOSJEU-LPHOPBHVSA-N 324.380 3.039 30 40 DGEB N#C[C@@]1(c2nc3ccccc3[nH]2)C[C@@H]1c1cccc2c1OCO2 51330254 XSXTYVCXMAOHLL-XIKOKIGWSA-N 303.321 3.240 30 40 DGEB CC(C)N(CC#CCNC(=O)c1ccc2ccccc2n1)C(C)C 75164418 HPBWKKWDIHIXHC-UHFFFAOYSA-N 323.440 3.087 30 40 DGEB Cc1nc2ccccc2n1CCNc1ncc(C#N)cc1Cl 75582459 XPBCEFXATQFFMW-UHFFFAOYSA-N 311.776 3.377 30 40 DGEB CC(C)(C)OC(=O)NC1CCN(c2ccc(C#N)cc2F)CC1 77192195 KGVHXVTVMIDFRV-UHFFFAOYSA-N 319.380 3.191 30 40 DGEB COc1cc(C)c(C=C2C(=O)c3ccccc3C2=O)cc1OC 78325984 BPGXKKLNSDZURQ-UHFFFAOYSA-N 308.333 3.475 30 40 DGEB CCCCCCCNC(=O)c1cn(-c2cccc(C)n2)cn1 100911220 WHYGQESDICAJDK-UHFFFAOYSA-N 300.406 3.276 30 40 DGEB O=C1C(Br)=C(Br)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]12 101051859 YIZZTIIEXUPTQR-DBRKOABJSA-N 303.981 3.009 30 40 DGEB CC1=CC(=O)/C(=C(\C)Nc2cccc(C(F)(F)F)c2)C(=O)O1 104164406 YHYNCYVWROAEQW-LCYFTJDESA-N 311.259 3.421 30 40 DGEB N#CCC[C@H](C#N)CN1CCC[C@H](c2nc3ccccc3[nH]2)C1 110691699 FZIBGVJAPDFWHU-CABCVRRESA-N 307.401 3.186 30 40 DGEB C[C@@H](C#N)CSc1ccccc1NC(=O)Nc1ccn(C)n1 159972234 KMJNTAJRQYTWMO-NSHDSACASA-N 315.402 3.316 30 40 DGEB CC(C)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 408749470 HDBCHXWFJRYDHJ-NVMNQCDNSA-N 314.345 3.471 30 40 DGEB O=S(=O)(/N=C1\CCCCCN1)c1ccc(Cl)cc1Cl 3193926 XMHXDMXSCXADJB-UHFFFAOYSA-N 321.229 3.244 30 40 DGEB Cc1ccc(C2=CC(=O)/C(=N\N=C\C(=O)c3ccccc3)O2)cc1 5540938 KKNHVDCBHCGKOO-IHBSRWQLSA-N 318.332 3.202 30 40 DGEB CC(=O)c1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 5685891 IDJVBIVIZNXEGC-CMDGGOBGSA-N 309.321 3.426 30 40 DGEB Cc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)o1 12462503 HGPCPDZFLVJYSG-PDGQHHTCSA-N 303.793 3.398 30 40 DGEB Cc1nn(-c2ccccc2)c(CSc2nncs2)c1C#N 18975430 OKZYVTPNQBHPOD-UHFFFAOYSA-N 313.411 3.196 30 40 DGEB Cc1nc2ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc2s1 40162283 OSLKEPINACGFIM-INIZCTEOSA-N 316.430 3.071 30 40 DGEB COC[C@H](C)/N=C(/N)SCc1c(Cl)ccc2cccnc12 55062111 FFWWLNZBLOXNLE-JTQLQIEISA-N 323.849 3.471 30 40 DGEB C[C@H]1CN(Cc2ccccc2)CC[C@H]1N(C)Cc1ccc(C#N)o1 108488390 BBKRPTYKAMVLCT-OXJNMPFZSA-N 323.440 3.494 30 40 DGEB CCCCCCCCNC(=O)C(=O)Nc1cccc(OC)c1 111500065 HVEXXWDASMUWBF-UHFFFAOYSA-N 306.406 3.110 30 40 DGEB C=CCNC(=O)c1ccc(OC)c(COc2ccccc2C)c1 224094797 VOKCPYHXUPVIAR-UHFFFAOYSA-N 311.381 3.498 30 40 DGEB CCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225797259 RQDLUZPHNZQQPV-KRWDZBQOSA-N 304.390 3.489 30 40 DGEB Cc1cc(=O)oc2c3c(ccc12)O/C(=N\Nc1ccccc1)C3=O 82103 VZGLGGZTUTWMFQ-ZZEZOPTASA-N 320.304 3.102 30 40 DGEB COC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 13691887 GVIKUUZLRARWCO-UHFFFAOYSA-N 322.364 3.051 30 40 DGEB Cc1cc(=O)[nH]c(SCc2cc(-c3ccco3)on2)c1C#N 14253474 LYEFJKDUMMQEQR-UHFFFAOYSA-N 313.338 3.095 30 40 DGEB C[C@H](NC(=O)CCSC(F)(F)F)c1ccc(C#N)cc1 31432417 OHCCBQURQZQMNJ-VIFPVBQESA-N 302.321 3.379 30 40 DGEB O=C(NCC#Cc1ccccc1)c1ccc(C(F)(F)F)cc1 32899019 XAFAFSQOJDYTBX-UHFFFAOYSA-N 303.283 3.487 30 40 DGEB C[C@@H](Sc1ccccc1Cl)C(=O)/N=C1/NCCS1 48222239 FWHSLWISBIQCAB-MRVPVSSYSA-N 300.836 3.040 30 40 DGEB C[C@@H](C#N)CNC(=O)[C@@H](C)Nc1ccc(Cl)cc1Cl 95396519 VTNWSSXEOQZIJL-DTWKUNHWSA-N 300.189 3.070 30 40 DGEB COc1cc([C@H](C)O)cc(OC)c1OCc1ccc(C#N)cc1 95444407 LTBXKBZSSWCQFN-LBPRGKRZSA-N 313.353 3.208 30 40 DGEB CCCCN1C(=O)[C@H]2C/C(=N\Nc3ccccc3)CC[C@H]2C1=O 108417911 NJHZDCMLNVLLBY-UOMLRGAOSA-N 313.401 3.040 30 40 DGEB CCCOc1ccc(NC(=O)[C@](C)(CCC)OC)c(C#N)c1 225797201 SRGOKVVIFYNEOM-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB CCOc1ccc(NC(=O)C2(OC)CCCCC2)c(C#N)c1 225805550 MHVLCMIVEJPWBK-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB CN(Cc1ccc(Br)cc1)c1ccc(C#N)cn1 42228784 YVBPWIPREBYJIT-UHFFFAOYSA-N 302.175 3.352 30 40 DGEB N#CCSc1nnc(COc2ccccc2)n1-c1ccccc1 4124901 DPCLCSVUTDYVOW-UHFFFAOYSA-N 322.393 3.462 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1C 27390655 AIWANWYCSQGZJE-UHFFFAOYSA-N 308.381 3.472 30 40 DGEB CCc1c(C)sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C#N 2748376 LQBNODLGZKGBHW-VXGBXAGGSA-N 318.398 3.096 30 40 DGEB N#Cc1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1 3403118 XCIHWPHVROCZPF-UHFFFAOYSA-N 300.358 3.010 30 40 DGEB C=CCN(CC(F)(F)F)C(=O)c1[nH]nc(C2CC2)c1Cl 88586165 DNEWHECAZWALBP-UHFFFAOYSA-N 307.703 3.131 30 40 DGEB C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2ccc(C)s2)CC1 89656299 HMJVNVZFLRRALT-AWEZNQCLSA-N 321.490 3.457 30 40 DGEB N#Cc1cccc(SCC(=O)NCc2ccccc2F)c1 89813945 HYNMOWSCNXXPMG-UHFFFAOYSA-N 300.358 3.106 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CCC[C@H]3CC[C@@H]2O3)c([N+](=O)[O-])c1 43761604 YVCGQEGKXKZJAP-XMCBPAMNSA-N 320.305 3.002 30 40 DGEB COc1ccc(SCCCC(=O)N2CCC(C#N)CC2)cc1 225438097 GAVLTAOIUHVTIB-UHFFFAOYSA-N 318.442 3.330 30 40 DGEB CCCc1nc(SCc2ccccc2F)nc(N)c1C#N 225891969 CRWPZIQDOSJTJV-UHFFFAOYSA-N 302.378 3.314 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)c1cc(Cl)ccc1F 69848204 JJZGAUJEVRKTDJ-UHFFFAOYSA-N 317.751 3.430 30 40 DGEB N=C(N)N/N=C(\N=N\c1ccccc1)c1cccc2cccnc12 17429908 TUDUDEOSTLBRDL-LNBOCMCBSA-N 317.356 3.163 30 40 DGEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)O[C@H]1c1ccccc1 4430456 BJHGFNLSROBBMY-DXRVJIQQSA-N 306.317 3.379 30 40 DGEB CCCc1nn(C)c(C(=O)Nc2cccc(C#N)c2)c1Cl 385499 LGCBQWRQKCYUNT-UHFFFAOYSA-N 302.765 3.150 30 40 DGEB COC(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 5144845 VSBZXUMDQCJHPQ-UHFFFAOYSA-N 314.366 3.276 30 40 DGEB C[C@@H](OC(=O)C1CCCCC1)C(=O)Nc1cccc(C#N)c1 6376848 ZBUQZUUBFFFDTD-GFCCVEGCSA-N 300.358 3.009 30 40 DGEB O=S(=O)(Cc1ccccc1)/N=C(\O)CCc1ccccc1 48594892 CFLVAUDXGHFNGA-UHFFFAOYSA-N 303.383 3.106 30 40 DGEB C[S@](=O)Cc1cccc(NCc2ccc(F)c(C#N)c2)c1 95990862 RLFMHGRHBPRSOW-OAQYLSRUSA-N 302.374 3.188 30 40 DGEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2)s1 100871578 KSHDOFKHFAVCBQ-LBPRGKRZSA-N 314.322 3.170 30 40 DGEB N=C1S/C(=C\c2cccc(O)c2)C(=O)[C@@H]1c1nccs1 107659753 ROHFSZUDRPZKDC-UBVPWQMRSA-N 302.380 3.267 30 40 DGEB N#Cc1c(Cc2ccc(F)cc2)nn(Cc2ccccc2)c1N 225838715 ZCLJKMZBLQHATE-UHFFFAOYSA-N 306.344 3.115 30 40 DGEB CCCCn1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1 225887176 KOCKSXFOISGUDA-UHFFFAOYSA-N 313.357 3.321 30 40 DGEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 408961099 ACSHXYNAMZETPM-OVCLIPMQSA-N 301.258 3.268 30 40 DGEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(C)c(C)c2)C1=O 409134635 WWUKMPGCKQCNCY-SFQUDFHCSA-N 321.380 3.173 30 40 DGEB C#CC[C@H](CC(F)(F)F)NC(=O)c1cc(-c2ccccc2)no1 585087197 IVVBKLFQLWOHBV-GFCCVEGCSA-N 322.286 3.416 30 40 DGEB NC(=S)Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1 569419 IMNXHLKJVOKUKG-CAOOACKPSA-N 305.790 3.452 30 40 DGEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(F)cc4)cnc3c2c1 4837273 BIVPJKCMMOLZPD-ZVBGSRNCSA-N 320.327 3.208 30 40 DGEB N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)cc1 7051569 HZTMJCBHFQGPGJ-UHFFFAOYSA-N 303.774 3.337 30 40 DGEB C=CCNc1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1 8296813 RZUGPDKMOTUQHL-UHFFFAOYSA-N 311.410 3.243 30 40 DGEB N#CC1(NC(=O)CN2CC=C(c3ccccc3)CC2)CCCCC1 14171650 VOWWOSPWODLHQM-UHFFFAOYSA-N 323.440 3.118 30 40 DGEB COc1ccc(OCC(=O)n2cc(C#N)c3ccccc32)cc1 49916206 CBKMMIJDHMGZKW-UHFFFAOYSA-N 306.321 3.241 30 40 DGEB CC1CCC(C)(NC(=O)[C@H](C)Oc2cccc(C#N)c2)CC1 60338011 MFYMLLIZVRANLF-FVRSWCFKSA-N 300.402 3.411 30 40 DGEB Cc1ncc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1cccc(C#N)c1 89534652 MOQSZSUJYXYJCZ-LLVKDONJSA-N 311.297 3.088 30 40 DGEB Cc1n[nH]c2cc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)ccc12 91836564 OYGWDYAVUAJGGZ-GFCCVEGCSA-N 320.352 3.149 30 40 DGEB N#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)Nc1ccccc1 103504244 DKHBVUYXWWZNRV-YCABEKBOSA-N 308.312 3.186 30 40 DGEB C=CCC[C@@H](C)Nc1cccc(C(=O)N2CCC[C@@H](O)C2)c1 195561768 QXIGVFZSCKGNHO-RHSMWYFYSA-N 302.418 3.050 30 40 DGEB Cc1ccc(Cn2nc(Cc3ccccc3F)c(C#N)c2N)cc1 225845962 LWPBESPYLLGELM-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB C#CCN1C(=O)S/C(=C/c2cccn2-c2ccccc2C)C1=O 409043637 SMLGLWZMQKCQCZ-FOWTUZBSSA-N 322.389 3.455 30 40 DGEB N#C[C@H]1CCN(Cc2ccc(-c3ccccn3)nc2)CC1(F)F 575603521 CKAUGLUFGCUGAD-CQSZACIVSA-N 314.339 3.124 30 40 DGEB C=CCN(C(C)=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 6562823 QDCBSQIJGYPJGB-UHFFFAOYSA-N 303.343 3.257 30 40 DGEB C#CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1 35315243 ZYYYCSSHGLORBX-UHFFFAOYSA-N 308.363 3.047 30 40 DGEB N#Cc1cccc(CNCc2cccc(Cn3cccn3)c2)c1 55172058 XBRPKXLJSBNXFN-UHFFFAOYSA-N 302.381 3.093 30 40 DGEB Cc1ccc(C#N)cc1NC(=O)c1cnn(-c2ccccn2)c1C 69177911 QUGBTEMTWKYYJY-UHFFFAOYSA-N 317.352 3.008 30 40 DGEB C=C(C)CN1CCC(NC(=O)N(C)Cc2ccc(C)s2)CC1 71879941 WJXVYMMWSDIKON-UHFFFAOYSA-N 321.490 3.238 30 40 DGEB N#Cc1nccnc1N[C@@H]1CCCc2cn(C3CCCC3)nc21 96002497 XVYONEQEIBSFOR-CQSZACIVSA-N 308.389 3.149 30 40 DGEB CN1CCc2nc(Cl)c(C#N)c(-c3ccc(F)cc3)c2C1 96511129 FDFFYKPSROKJPD-UHFFFAOYSA-N 301.752 3.401 30 40 DGEB CCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225817472 QNWSYVCXNMRBLY-QGZVFWFLSA-N 304.390 3.489 30 40 DGEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225822693 ZUICOEYSAQJQJQ-QGZVFWFLSA-N 318.373 3.017 30 40 DGEB C#CCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@H]1CCCC[C@@H]1C 226289581 LUSCCSDCSGCKDO-WFASDCNBSA-N 316.357 3.375 30 40 DGEB Cc1nc2cc(N/C(O)=N/CCc3ccc(O)cc3)ccc2o1 330032126 IRQKSZYTEQBWQD-UHFFFAOYSA-N 311.341 3.410 30 40 DGEB C=CCOc1c(/C=C2\SC(=O)N(CC)C2=O)cccc1OC 408526292 ANAWIGWEKCDVQM-RAXLEYEMSA-N 319.382 3.316 30 40 DGEB Cc1ccc(Cl)cc1N1CCN(c2cccnc2C#N)CC1 567975129 KZXYTUQDZYVMBI-UHFFFAOYSA-N 312.804 3.242 30 40 DGEB O=CC12c3ccccc3C(C=O)(c3ccccc31)c1ccccc12 575415281 HTLPGDCICALQIK-UHFFFAOYSA-N 310.352 3.380 30 40 DGEB CCOC(=O)c1cccc(NC=C2C(=O)c3ccccc3C2=O)c1 2380801 IDDGRSPZFRJAAO-UHFFFAOYSA-N 321.332 3.238 30 40 DGEB CCN1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1 4981033 QVGNSDDTQNQEPC-UHFFFAOYSA-N 316.792 3.009 30 40 DGEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)OCC)cc21 8959582 UMLQWZAZNKXIEB-UHFFFAOYSA-N 318.373 3.193 30 40 DGEB CN(C(=O)COc1ccccc1C#N)[C@H]1CCCc2ccccc21 9596529 GVFFDAZVRONSBA-SFHVURJKSA-N 320.392 3.473 30 40 DGEB CC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2 13126543 WMFPWFUGAKYJDY-XMHGGMMESA-N 312.369 3.010 30 40 DGEB Cc1ccc(SCC(=O)NC2(C#N)CCCCCC2)nc1 42174847 OGMHYDXECQOABO-UHFFFAOYSA-N 303.431 3.215 30 40 DGEB CC(C)(C)CCN1CCN(c2snc(Cl)c2C#N)CC1 48626180 BPMUEODMRRLGJN-UHFFFAOYSA-N 312.870 3.226 30 40 DGEB CCOc1ccc(NC(=O)[C@@H](C#N)Cc2ccc(OC)cc2)cc1 57525078 XQILGPUJGLPIBU-OAHLLOKOSA-N 324.380 3.415 30 40 DGEB CCNC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1 58087198 KMJRRHIWMRTCOV-UHFFFAOYSA-N 322.364 3.014 30 40 DGEB N/C(Cc1ccccc1)=N\OCc1ccc(F)c2cccnc12 60453836 YIFOXSVNNTUKNQ-UHFFFAOYSA-N 309.344 3.405 30 40 DGEB CC(C)Oc1cccc(-c2cc([C@H]3CCOC3)c(C#N)c(N)n2)c1 67818664 VRSXMVOGLMYQNF-AWEZNQCLSA-N 323.396 3.494 30 40 DGEB C=CCOCc1ncn2c1CN(Cc1ccsc1)CCC2 96058991 SALCRXFFOIFEMB-UHFFFAOYSA-N 303.431 3.053 30 40 DGEB C[C@H](c1ccco1)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N 96427836 WEOIHSOCLUCORF-SNVBAGLBSA-N 324.789 3.186 30 40 DGEB C[C@H](/C(O)=N/S(=O)(=O)c1cncc(Cl)c1)c1ccccc1 97098276 CCICRVIHISYRNJ-JTQLQIEISA-N 324.789 3.184 30 40 DGEB C=C1[C@H]2C[C@@H](C[C@H]2NS(=O)(=O)c2ccc(C)cc2)C1(C)C 100350600 CTPRTHUOQXVXOZ-NUEKZKHPSA-N 305.443 3.264 30 40 DGEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)N[C@@H](C)c2ccccc2)s1 103503722 ARRXLDKGKZIMNN-GXTWGEPZSA-N 312.394 3.256 30 40 DGEB CCCOc1c(/C=C2\Cn3ccnc3C2=O)cccc1OCC 585136108 QIZWFTHFCMGHIE-SDNWHVSQSA-N 312.369 3.351 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc2ccccc12 147759 HQDWQKPIZZYCII-QGZVFWFLSA-N 304.353 3.309 30 40 DGEB CC1(C)C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1 1278868 BCQYVFDKVZDNIE-UHFFFAOYSA-N 318.380 3.058 30 40 DGEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(C(=O)O)cc1 3030022 MGUIXVWIRPRQGP-UVTDQMKNSA-N 324.361 3.276 30 40 DGEB N#Cc1cccc(NC(=O)CNc2ccc(F)c(F)c2F)c1 11041112 GVWBCBWJXRIWQF-UHFFFAOYSA-N 305.259 3.026 30 40 DGEB CCOc1ccc(/N=C(/c2ccccc2)N2CCOCC2)cc1 13387794 ZANZZHWUICINKU-VXPUYCOJSA-N 310.397 3.496 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(Cl)cc1Cl 15290691 NOIRXQZASGISLP-AWEZNQCLSA-N 314.216 3.460 30 40 DGEB Cc1occc1C(=O)NCCSCc1ccccc1C#N 21557750 DHIIXCGXPZJCTJ-UHFFFAOYSA-N 300.383 3.123 30 40 DGEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(C)nc1OC 95464258 KTQHTYBMNHYIIQ-UHFFFAOYSA-N 323.396 3.323 30 40 DGEB CC(=O)Nc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 100070260 PWHAGQFZVKYCFX-XSFVSMFZSA-N 323.396 3.232 30 40 DGEB COCCCCC(=O)N(Cc1ccccc1)c1ccc(C#N)cn1 585125046 FCNDOQMXMAYVPU-UHFFFAOYSA-N 323.396 3.303 30 40 DGEB CC(C)(C)OC(=O)[C@@H](C#N)C(=O)c1ccc(Br)cc1 100181721 MURDLPDUSHMHJD-NSHDSACASA-N 324.174 3.113 30 40 DGEB C/N=C(/NC)NC[C@H]1CC2c3ccccc3C1c1ccccc12 58405055 RCXAGIFQRVXMEI-XYJCDUHRSA-N 305.425 3.079 30 40 DGEB O=C(COc1ccc(Cl)cc1/C=N\O)Nc1ccccc1F 110167184 VWPDONWABPWZLJ-LSCVHKIXSA-N 322.723 3.305 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)C3CC3)c2)c1 13017361 HDDBTJWHFPIRQU-UHFFFAOYSA-N 323.327 3.298 30 40 DGEB CN(C[C@H]1COc2ccccc2O1)/C(S)=N/C1CCCCC1 13684992 CSAQGIFZPAFMLU-AWEZNQCLSA-N 320.458 3.377 30 40 DGEB COc1cc(C#N)cc(Cl)c1OCC(=O)NC1CCCCC1 6126762 NGLXQKYAMNJECJ-UHFFFAOYSA-N 322.792 3.048 30 40 DGEB O=C1N/C(=N\c2cccc(O)c2)S/C1=C\c1cccc(F)c1 6926044 BYZGWGQKDWYQJE-ZSOIEALJSA-N 314.341 3.423 30 40 DGEB COc1ccccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409047392 UGCIDQGURQQERF-SWNXQHNESA-N 318.192 3.409 30 40 DGEB N#C[C@H](Cc1cccc2[nH]ccc12)C(=O)NCCc1ccccc1 44889715 BZCKVIBENRCWEG-KRWDZBQOSA-N 317.392 3.209 30 40 DGEB C=CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2C)cc1 225595883 BTWPJDHAXDMNKZ-UHFFFAOYSA-N 321.373 3.500 30 40 DGEB N#Cc1cncc(Oc2ccc(I)cc2)c1 685937841 WDWUVGHNQNBWIQ-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB COc1ccc2[nH]cc(CC(=O)O[C@@H]3CCCC[C@H]3C#N)c2c1 78612027 NOKQEJIITUJFMU-YVEFUNNKSA-N 312.369 3.345 30 40 DGEB CC(=O)Nc1ccc(/C=N\N=C/c2ccc(NC(C)=O)cc2)cc1 17024139 IJZPLXLJPCGXJX-YZLQMOBTSA-N 322.368 3.056 30 40 DGEB COc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(OC)c1OC 16407651 AYICHAKPDXZAMD-RMKNXTFCSA-N 314.337 3.314 30 40 DGEB CN(C)CC#CCOCCOC(c1ccccc1)c1ccccc1 4141082 ROWIVBBIUBAYSF-UHFFFAOYSA-N 323.436 3.374 30 40 DGEB Cc1nc(CC(=O)Nc2sc3c(c2C#N)CCCC3)cs1 6767563 QFYSLIAQSQCDBN-UHFFFAOYSA-N 317.439 3.445 30 40 DGEB C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccccc1Cl 7634119 XWRYDXYLJDRPIU-SNVBAGLBSA-N 322.821 3.237 30 40 DGEB C=CCOc1cccc(NC(=O)COc2ccc(OC)cc2)c1 14783746 QIJNYTJEUGPWRO-UHFFFAOYSA-N 313.353 3.278 30 40 DGEB N#Cc1ccc(N2CC=C(c3c[nH]c4ncccc34)CC2)nc1 32899461 XWQJFYCJYRVYOV-UHFFFAOYSA-N 301.353 3.123 30 40 DGEB C#CC[C@@H](OC(=O)Cc1ccc(C)c(OC)c1)c1ccccn1 68594890 ZBEADBWQJSBXHU-QGZVFWFLSA-N 309.365 3.249 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1 76758574 WSLVBTZQLFGVCY-VHSXEESVSA-N 308.186 3.013 30 40 DGEB C[C@H](CO)[C@@H](C)NC(=O)c1ccccc1Oc1ccccc1C#N 97047396 IJBQLUDYUBJOEG-ZIAGYGMSSA-N 324.380 3.097 30 40 DGEB CCn1c(=O)c(/C=N/c2ccc(O)cc2)c(O)c2ccccc21 103461964 FTYCFLLLPGQCJV-YBFXNURJSA-N 308.337 3.183 30 40 DGEB C=CCSc1nc(N)c(C#N)c(Cc2ccccc2Cl)n1 223666198 CSJVMQITYSOBHA-UHFFFAOYSA-N 316.817 3.453 30 40 DGEB CCO[C@]1(C(=O)Nc2ccc(OC)cc2C#N)CCC[C@H](C)C1 225832761 PLEJIOCTNCEWPD-SCLBCKFNSA-N 316.401 3.491 30 40 DGEB O=C1N/C(=N\C=N\c2ccc(F)cc2)S[C@H]1c1ccccc1 226820309 HMECQYPEKGDNTC-AWEZNQCLSA-N 313.357 3.446 30 40 DGEB Cc1ccc(C(=O)O)cc1/N=C\c1ccc(O)c([N+](=O)[O-])c1 408905540 YYVKSBYCCWYFMO-PXNMLYILSA-N 300.270 3.058 30 40 DGEB CCOc1ccccc1/N=C\c1cn(CC(N)=O)c2ccccc12 409385486 MIPSUZXYCZCJRB-NHDPSOOVSA-N 321.380 3.276 30 40 DGEB CCC[C@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 34319 UFWCPPZHUZPDQI-DOTOQJQBSA-N 316.364 3.226 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCCC[C@@H]2C)n1 422664 KSKAZFFMBRGJFA-ZDUSSCGKSA-N 303.431 3.063 30 40 DGEB Cc1cc(C)n(-c2nncn2/N=C/c2ccc3ccccc3c2)n1 6189298 OKFDSGVLRIOPCN-RGVLZGJSSA-N 316.368 3.116 30 40 DGEB CC(=O)Nc1cccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 7743952 IPCRTEHLCJQCPE-CMDGGOBGSA-N 310.309 3.449 30 40 DGEB Cc1ccc2nc(O)c(/C=N/Nc3ccc(C(=O)O)cc3)cc2c1 9345228 ZALWPFDUBNXRCM-VXLYETTFSA-N 321.336 3.393 30 40 DGEB COc1ccc2ccccc2c1/C=N\N1C(=O)CSC1=S 12489031 GGCQAYPCDSNIBC-PXNMLYILSA-N 316.407 3.043 30 40 DGEB CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1cccc(C)c1C 18101484 WYABXMGTTSCHJR-UHFFFAOYSA-N 311.389 3.137 30 40 DGEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)c1c(O)n[nH]c1N2 18195507 YGNPGVFFHYYLAQ-GFCCVEGCSA-N 315.760 3.333 30 40 DGEB C#C[C@H]1CN(Cc2ccccc2)C[C@@H](C#C)N1Cc1ccccc1 22942266 ZTFOEIQRDUQSCM-SZPZYZBQSA-N 314.432 3.008 30 40 DGEB N#Cc1ccc(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1 24032565 XDSGROCSVSJMTK-UHFFFAOYSA-N 301.349 3.238 30 40 DGEB CC/N=C1/S/C(=C/c2ccc(OC)cc2OC)C(=O)N1CC 27530306 DCCYERGKGMXTKF-WNBKNDGGSA-N 320.414 3.016 30 40 DGEB C=CCNC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 29435821 ZZVQEVQEZYFWOW-SFHVURJKSA-N 305.381 3.296 30 40 DGEB Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(C#N)cc1 29478304 SOTOQXUZJPSVJM-UHFFFAOYSA-N 310.401 3.209 30 40 DGEB C[C@H](CC#CCN1CCCC[C@@H]1c1cccnc1)OCCC#N 55214594 WUQNJBRYTZCEJM-IEBWSBKVSA-N 311.429 3.321 30 40 DGEB biogenic COc1ccc2[nH]cc(CCNC(=O)c3cccc(C#N)c3)c2c1 79051059 ZIIRMMYUWRWNPN-UHFFFAOYSA-N 319.364 3.021 30 40 DGEB CC(NCCc1ccc(F)cc1)=C1C(=O)c2ccccc2C1=O 100429811 SIDHKTAROIULPE-UHFFFAOYSA-N 309.340 3.311 30 40 DGEB N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103575540 BTJWLDDXZYWBNY-UHFFFAOYSA-N 312.082 3.026 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCc1ccccc1 103754062 ORKZPLNLBQJXIL-UHFFFAOYSA-N 304.434 3.170 30 40 DGEB COC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCCC1 225804514 VSFIRKIEPBATPU-UHFFFAOYSA-N 316.401 3.491 30 40 DGEB FC(F)(C[C@@H]1CO1)C(F)(F)C(F)(F)C(F)(F)C[C@@H]1CO1 2379380 KVSHGEMJMXSNTB-PHDIDXHHSA-N 314.172 3.105 30 40 DGEB in-vitro COc1ccc(OC)c(C(=O)/C=C/c2ccccc2C(=O)O)c1 4393386 WTBIPVCIGBECOP-VQHVLOKHSA-N 312.321 3.298 30 40 DGEB CCOc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1 4740710 NVOZYHNLUPZWFN-UHFFFAOYSA-N 321.194 3.018 30 40 DGEB CCC(CC)NC(=O)CSc1nc(C)c(C)c(C)c1C#N 5172401 STUYCSCZUFBKAN-UHFFFAOYSA-N 305.447 3.275 30 40 DGEB C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12 9419265 NMZCKAXEXHHLDH-UHFFFAOYSA-N 317.377 3.065 30 40 DGEB Cc1nn(CCC#N)c2nc(-c3cccs3)cc(C(=O)O)c12 32686242 BQMQXYBTKHLKCQ-UHFFFAOYSA-N 312.354 3.080 30 40 DGEB Cc1nn(C)c(C)c1NC(=O)Nc1sc(C)c(C)c1C#N 32796823 RSFDXOGRKYMHNT-UHFFFAOYSA-N 303.391 3.231 30 40 DGEB CSCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1 40151924 FNMHGCCCVHMICW-UHFFFAOYSA-N 317.389 3.406 30 40 DGEB C=CCn1cnnc1SCc1nc2cc(Cl)ccc2n1C 53574585 YYPSEECVJKDCII-UHFFFAOYSA-N 319.821 3.297 30 40 DGEB COc1ccccc1C[C@H](C#N)C(=O)Nc1ccccc1OC 57525037 QNSXLZINGKPPQN-CQSZACIVSA-N 310.353 3.025 30 40 DGEB CCOc1ccccc1CS(=O)(=O)Cc1ccc(C#N)cc1 69535476 VLBKUVPKIREBBD-UHFFFAOYSA-N 315.394 3.072 30 40 DGEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(-c2ccccc2)cc1 96524516 KSPPKDYGEIUIQW-XAGMJWQQSA-N 317.410 3.355 30 40 DGEB N#C[C@H](NC(=O)c1ncoc1-c1cccs1)c1ccsc1 95393265 IFLIOSXNHSLIIM-JTQLQIEISA-N 315.379 3.459 30 40 DGEB C=CCN(CC(=O)N(C(C)C)C(C)C)Cc1ccccc1F 56312413 COLZZIZTWFYLGF-UHFFFAOYSA-N 306.425 3.459 30 40 DGEB Cc1ccc(CNC(=O)Cn2cc(C#N)c3ccccc32)cc1 51319049 AMXBOCSTRFVOEG-UHFFFAOYSA-N 303.365 3.138 30 40 DGEB O=C(/C=C/Nc1ccc(C(=O)O)c(O)c1)c1ccc(F)cc1 2368889 IATSMMJQRUUCTP-BQYQJAHWSA-N 301.273 3.038 30 40 DGEB C#Cc1cccc(NCC(=O)N(CCC#N)c2ccccc2F)c1 95414048 XAIPQJHHNAZTBE-UHFFFAOYSA-N 321.355 3.166 30 40 DGEB CCCCNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1 7990790 QEBFBGGQIIZUHJ-VCHYOVAHSA-N 315.389 3.276 30 40 DGEB COc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1O 524729686 DQVILTBLSGVXCC-NSHDSACASA-N 316.353 3.075 30 40 DGEB biogenic C[C@@H](/N=C(/O)Nc1ncc(C(C)(C)C)s1)c1cnn(C)c1 331253746 SASDIWOBBAJZRV-SECBINFHSA-N 307.423 3.261 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N(C)Cc1ccccc1F 29757591 AOCFMAVDYQFYGM-ZDUSSCGKSA-N 312.344 3.123 30 40 DGEB Cc1ccc(/C=C\C(=O)c2sc(C(N)=S)nc2C)cc1 5808937 UFGYUVDPHVWSFR-FPLPWBNLSA-N 302.424 3.290 30 40 DGEB N#Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 16968905 DAZKYKVDOZVOGO-UHFFFAOYSA-N 320.392 3.036 30 40 DGEB COc1nc(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c1C#N 19862847 WTHRUZWFBGQTQE-UHFFFAOYSA-N 319.151 3.390 30 40 DGEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccccc2Cl)CC1 100950406 DVNIJBYEEQFPIB-YJCKEEKTSA-N 319.836 3.091 30 40 DGEB CSc1nnc(C)n1/N=C/c1cc(Br)cs1 36611523 KEHLIVVLTUFSHR-NYYWCZLTSA-N 317.237 3.015 30 40 DGEB Cc1ccccc1Cn1ccc(NC(=O)c2cccc(C#N)c2)n1 27916257 UORITQFLVRFGRK-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(O)cc1 5128117 RPLSXUHFLZEMSS-RMKNXTFCSA-N 314.337 3.314 30 40 DGEB CC(C)CCn1c(S[C@@H](C)C#N)nc2ccccc2c1=O 5491948 QVIKDEWFNORKMU-LBPRGKRZSA-N 301.415 3.447 30 40 DGEB Cc1ccc(N2C(=O)N(Cc3ccccc3C#N)C(=O)[C@H]2C)cc1 7317373 ABTJOYAVVSUDDY-CQSZACIVSA-N 319.364 3.224 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@H]1C[C@H]1c1ccccc1 69490541 PMMLFAFZFPAAHO-ROUUACIJSA-N 305.381 3.128 30 40 DGEB COC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCC1 225804218 OTBQFVNPKVKCHA-UHFFFAOYSA-N 302.374 3.243 30 40 DGEB O=C1N/C(=N\C=N\c2ccc(F)cc2)S[C@@H]1c1ccccc1 226820303 HMECQYPEKGDNTC-CQSZACIVSA-N 313.357 3.446 30 40 DGEB COc1ccc(NC(C)=O)cc1NCc1cc(C#N)ccc1F 96453218 SHLLXZHNCAVMBF-UHFFFAOYSA-N 313.332 3.276 30 40 DGEB O=C(O)c1ccc(C[C@](F)(N(F)F)C(F)(F)S)c(F)c1 98073381 OFUWDDGITNVVSI-VIFPVBQESA-N 319.226 3.326 30 40 DGEB C=CCN(Cc1csc(C(C)C)n1)S(=O)(=O)C(C)(C)C 90991441 CXNVLOAAFXUJBD-UHFFFAOYSA-N 316.492 3.383 30 40 DGEB CC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)CCN(C)C 1589115 GYPHYBSVOFRSNG-UVTDQMKNSA-N 313.319 3.199 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)NC(=S)N1 387118 BDBZXKWADBGAHN-INIZCTEOSA-N 308.406 3.362 30 40 DGEB Cc1cc(NC(=O)[C@@H](C)SCc2cccc(C#N)c2)no1 12569041 RMMUTBHUVJXMCY-LLVKDONJSA-N 301.371 3.115 30 40 DGEB N#Cc1ccc(C(=O)N(CCc2ccccc2)[C@H]2CCOC2)cc1 84528729 OEWLNXDKBKRCEU-IBGZPJMESA-N 320.392 3.032 30 40 DGEB CC/N=C1/S/C(=C/c2cn(C)c3ccccc23)C(=O)N1CC 109596671 DVAHDRBSNLHDOQ-JQJQOIMSSA-N 313.426 3.490 30 40 DGEB CCCOc1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1 5158087 XTFBICRGAPMMHQ-LICLKQGHSA-N 300.362 3.034 30 40 DGEB C[C@H](C1CC1)N(CCC#N)C(=O)C[C@H]1CCOc2ccccc21 71910560 NCDNSEDAWHKHHF-GDBMZVCRSA-N 312.413 3.484 30 40 DGEB N#C[C@@H](COC(=O)CCc1cscn1)Cc1cccs1 89799989 HQFBUVYTBVISPS-NSHDSACASA-N 306.412 3.063 30 40 DGEB C/C(=N\O[C@H](C)C(=O)N1CCCCCC1)c1sc(C)nc1C 75678042 HGVRFCZQSKFWJP-RNEAKCBISA-N 323.462 3.292 30 40 DGEB COc1ccc(C(=O)/C=C\c2ccc(OCC(=O)O)cc2)cc1 31870930 QAPTYDCXRZEIMB-WCIBSUBMSA-N 312.321 3.055 30 40 DGEB C=CCOC(=O)c1ccc(OC(=O)c2ccccc2)c(OC)c1 216776895 IKJVNROZGUPUCM-UHFFFAOYSA-N 312.321 3.257 30 40 DGEB C#Cc1cccc(NC(=O)NCc2ccc(C(=O)OCC)cc2)c1 56599020 MUCUOSJJJGVXCO-UHFFFAOYSA-N 322.364 3.166 30 40 DGEB N#Cc1ccc(O[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1 12257130 IAIHPZYYRJHTAY-QGZVFWFLSA-N 310.328 3.096 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ccccc1C(=O)O 16449390 DYVPRRZFIDLEAN-UHFFFAOYSA-N 300.295 3.316 30 40 DGEB CC(/C=C/c1ccc(N(C)C)cc1)=N/NC(=S)NCC(C)C 17314201 MTQDXMTUELVTJC-SUJSHMTESA-N 318.490 3.262 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cccc(Cl)c2)cc1 3154305 HGSGMOBRNKXSJY-UHFFFAOYSA-N 324.789 3.363 30 40 DGEB CN(C)c1oc(COc2ccc(Cl)cc2Cl)nc1C#N 537337 QTDQQYRPXGJOST-UHFFFAOYSA-N 312.156 3.498 30 40 DGEB C[S@](=O)c1ccc(NC(=O)c2ccccc2Cl)cc1C#N 3104738 FOWCJGFQJPZWFU-OAQYLSRUSA-N 318.785 3.201 30 40 DGEB N#Cc1ccc(N2CCCCC[C@@H]2C[C@H](O)c2ccco2)nc1 84429512 ZACCYULIGKKCSL-CVEARBPZSA-N 311.385 3.419 30 40 DGEB N#CCc1ccc(NC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)cc1 7919901 AOUINLGHNFSYKA-IAGOWNOFSA-N 311.429 3.203 30 40 DGEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1Cl 20637846 MOXLFOCOCUNNGM-XHDPSFHLSA-N 322.755 3.371 30 40 DGEB N#Cc1ccc(SCCN2CCCC2=O)cc1C(F)(F)F 95997475 QJMBOXDBXLPTSV-UHFFFAOYSA-N 314.332 3.292 30 40 DGEB CC(C)Sc1nc(N)c(C#N)c(Cc2ccc(F)cc2)n1 223678336 HFWAWBBLYGSCPP-UHFFFAOYSA-N 302.378 3.161 30 40 DGEB CC(C)(C#N)c1nc(Cc2ccc(F)c(Br)c2)no1 330910870 PXAWHJWFLSOYES-UHFFFAOYSA-N 324.153 3.363 30 40 DGEB Cc1cc(C)nc(N/N=C/c2ccccc2Br)n1 5158238 IIEXJPMQQDTIHK-OVCLIPMQSA-N 305.179 3.302 30 40 DGEB CCn1c(=O)c(/C=N/c2ccc(OC)cc2)c(O)c2ccccc21 16162811 LMCQEABLSTVUAG-UDWIEESQSA-N 322.364 3.486 30 40 DGEB CC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)CCN(C)C 1579760 LMQZRKZYACHPOV-WQLSENKSSA-N 314.212 3.487 30 40 DGEB C[C@H](Oc1cccc(C#N)c1)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 106925482 BMWSXRANLKYJBC-AYMQEEERSA-N 300.402 3.266 30 40 DGEB O=C1N[C@H](c2ccccc2Cl)C(C(=O)c2cccs2)=C1O 1443349 BUFCYRHQQFLKCU-GFCCVEGCSA-N 319.769 3.267 30 40 DGEB C/N=C(/NCCc1cc(Cl)cc(Cl)c1)N1CCCC1 95947707 ZWACOKQLDJEEJO-UHFFFAOYSA-N 300.233 3.207 30 40 DGEB N#Cc1ccc(COC(=O)c2cncc(Br)c2)cc1 3556022 BZHZGZZGWVJGAZ-UHFFFAOYSA-N 317.142 3.073 30 40 DGEB C=C(C)Cn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S 6761263 DAMAJUGBLXHCME-UHFFFAOYSA-N 321.402 3.210 30 40 DGEB C#CCN1CCC(C(=O)N2[C@@H](C)[C@H](c3ccccc3)C[C@H]2C)CC1 96423456 JBXSNUZRMWUHFQ-FUHIMQAGSA-N 324.468 3.125 30 40 DGEB N#Cc1ccccc1CO/N=C/c1ccc(Br)o1 408594671 UTCSNQYUAREKTL-LZYBPNLTSA-N 305.131 3.464 30 40 DGEB C=CCN1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1 96182740 BJFSMMQLOKYKAQ-UHFFFAOYSA-N 312.335 3.086 30 40 DGEB Cc1noc(C)c1CCC(=O)Nc1cc(C#N)cn1C(C)(C)C 77379848 HNWLDQUEEQGDBI-UHFFFAOYSA-N 314.389 3.291 30 40 DGEB Cc1sc(/N=C/c2ccc(N(C)C)cc2)c(C(N)=O)c1C 357992 IIJJZRHHQUCCCA-GIJQJNRQSA-N 301.415 3.280 30 40 DGEB CC(=O)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565660567 RMHISZTYLYEVPE-UHFFFAOYSA-N 302.161 3.153 30 40 DGEB COc1cc2c(cc1OC)/C(=C/C(=O)c1cccs1)NCC2 5246066 OMJIZEUNYRYJSB-RAXLEYEMSA-N 315.394 3.135 30 40 DGEB N#Cc1ccc(O[C@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1 12257137 IAIHPZYYRJHTAY-KRWDZBQOSA-N 310.328 3.096 30 40 DGEB N#Cc1ccc(C(=O)N2CCC(OCc3ccccc3)CC2)cc1 32850868 GTWNMOCVTGSPDM-UHFFFAOYSA-N 320.392 3.380 30 40 DGEB C=CCn1/c(=N/C(=O)C(C)C)sc2cccc(OCC)c21 100909758 XAOVAUZDZKCUHR-MSUUIHNZSA-N 304.415 3.371 30 40 DGEB CCc1nccn1CC1CN(c2nc3ccccc3cc2C#N)C1 2086889838 RXNGNFLATRMOJJ-UHFFFAOYSA-N 317.396 3.002 30 40 DGEB Cc1cccc2cc(C#N)c(SCC(=O)N3CCCC3)nc12 410780 XPQGAYIYUVUBNB-UHFFFAOYSA-N 311.410 3.129 30 40 DGEB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)CO/N=C/c2ccccc2)C1 2816903 DDURFEKSWQNSGA-AEPMIWHYSA-N 314.429 3.464 30 40 DGEB COCc1ccc(C(=O)N[C@@](C)(C#N)C2CCCCC2)cc1 71908445 DMBRLXHZJXONGB-SFHVURJKSA-N 300.402 3.425 30 40 DGEB COc1ccc([C@H](C#N)NC(=O)[C@@H](C)c2ccccc2)c(OC)c1 97097144 ZOYLGBRQXCVNHM-GUYCJALGSA-N 324.380 3.188 30 40 DGEB CCc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218563781 GKKDPBNEYMGFPU-BZSNNMDCSA-N 311.406 3.328 30 40 DGEB Cc1ccc(-c2nc(CC(=O)N(C)[C@H](C)CC#N)cs2)cc1 75582817 MVPMACXBUCPMHM-CYBMUJFWSA-N 313.426 3.422 30 40 DGEB C=CC[C@H]1S/C(=N/N=C/c2ccc(C(C)C)cc2)NC1=O 18209467 OQZWGPIJDFHVDN-NGWPFTMJSA-N 301.415 3.308 30 40 DGEB Cc1ccc(CN2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)s1 1889091458 KMCBUERIRKGFCH-NVXWUHKLSA-N 324.453 3.034 30 40 DGEB N#CCCSc1nc(N)c(C#N)c(C2CCCCC2)c1C#N 20494932 OQEDNMGNUYFSBL-UHFFFAOYSA-N 311.414 3.461 30 40 DGEB CC(=O)N1/C(=C\c2ccc(N(C)C)cc2)C(=O)c2ccccc21 209224 NTVQZYPWWWYRPV-PDGQHHTCSA-N 306.365 3.343 30 40 DGEB COc1ccc(/C(N)=N/OCc2cc(-c3ccccc3)no2)cc1 54230329 MLUIPMANSBXGSB-UHFFFAOYSA-N 323.352 3.187 30 40 DGEB CC/N=C1/Sc2nc3ccc(C)cc3cc2CN1CCCO 4858390 GRLBBKBRABKDQZ-ISLYRVAYSA-N 315.442 3.209 30 40 DGEB CN(C)c1ccc(C=C2/C(=N\O)c3ccccc3/C2=N/O)cc1 104165706 XBVIKXVKRQGMRM-CLFAGFIQSA-N 307.353 3.206 30 40 DGEB CCn1c(=O)c(/C=N/c2ccccc2O)c(O)c2ccccc21 103461979 KCAJRNUDPXGSHF-YBFXNURJSA-N 308.337 3.183 30 40 DGEB CCOc1cc(C#N)ccc1OCc1nnc(C(C)(C)C)o1 46084422 GXTZSMWKRFRYNT-UHFFFAOYSA-N 301.346 3.216 30 40 DGEB COc1ccc(OC)c(CCC(=O)Nc2ccccc2C#N)c1 12939206 OPOZIEAPGHCENP-UHFFFAOYSA-N 310.353 3.147 30 40 DGEB N#Cc1cc(F)c(NCCCN2CCCCCC2=O)c(F)c1 63508061 AGSZBYMPVVJJSX-UHFFFAOYSA-N 307.344 3.041 30 40 DGEB COc1cc(C[C@@H](C#N)C(=O)Nc2ccc(C)cc2)ccc1O 49922163 INDPMGNBMUOCPH-AWEZNQCLSA-N 310.353 3.030 30 40 DGEB Cc1cccn2c(=O)c(/C=N/Nc3ccccc3)c(Cl)nc12 16733318 UYUUYFFTTKITHP-VCHYOVAHSA-N 312.760 3.102 30 40 DGEB C[C@@H]1OCC[C@H]1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101930 GOHHQIOICOEOEH-USCDJENESA-N 316.445 3.122 30 40 DGEB N#Cc1cc(NCc2cccc(C(N)=O)c2)ccc1C(F)(F)F 97144444 OSYOUXMCJBMAFN-UHFFFAOYSA-N 319.286 3.288 30 40 DGEB Cc1nccn1C[C@H]1CCCN1c1c(F)cc(C#N)cc1F 225597614 DUCANLSVTHULPO-CYBMUJFWSA-N 302.328 3.010 30 40 DGEB C[C@@H]1CC(C)(C)C[C@H]1NC1CCN(c2ccc(C#N)cn2)CC1 252483475 FCFBLBROTPVUBS-RHSMWYFYSA-N 312.461 3.336 30 40 DGEB C[C@]12Oc3c(c(=O)oc4ccccc34)[C@H](c3ccccc3)[C@H]1O2 256080046 UWQGTFVNMFSCJN-POZUXBRTSA-N 306.317 3.432 30 40 DGEB in-vitro COc1ccc([C@@H](C)Nc2nnc(C)c(C)c2C#N)c(OC)c1 42110892 WFSCMWXKUGRPGZ-GFCCVEGCSA-N 312.373 3.155 30 40 DGEB N#Cc1c(NC(=O)CN2CCc3ccccc32)sc2c1CCC2 1036652 GXDLKWXBERLHPX-UHFFFAOYSA-N 323.421 3.110 30 40 DGEB N#Cc1cccc(NC(=O)CNc2ccc(F)c(Cl)c2)c1 3398429 MIQOBFGVCOJTIC-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB Cc1cccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(O)nc12 9291398 SXQPBLBDQKWFFO-VXLYETTFSA-N 321.336 3.393 30 40 DGEB Cc1cc(C)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 20029173 ZIPRQFAAHFNVBR-UHFFFAOYSA-N 310.376 3.036 30 40 DGEB CCCCN[C@@H]1[C@@H](CC)[C@H](CCC)C(C#N)(C#N)C1(C#N)C#N 36065933 GVWUVVGKPXKBNC-HRCADAONSA-N 311.433 3.268 30 40 DGEB CC(C)n1c(C(F)(F)F)nc2cc(C(=O)N(C)CC#N)ccc21 71908830 SAHPKSJPHMTGAD-UHFFFAOYSA-N 324.306 3.232 30 40 DGEB C[S@](=O)Cc1cc(NC(=O)C2(C#N)CCCC2)ccc1Cl 79361148 KCIANJZQRQZEFZ-OAQYLSRUSA-N 324.833 3.241 30 40 DGEB C=CCOC1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1 84638161 ADUFLZRBDQMSDN-SJORKVTESA-N 303.377 3.123 30 40 DGEB N#Cc1cc(N2CCc3cncnc3C2)nc2ccc(Cl)cc12 95398934 ZBRFJQDQRUEUSA-UHFFFAOYSA-N 321.771 3.113 30 40 DGEB N#CCC[C@@H](C#N)CN1CCC[C@H](c2nc3ccccc3[nH]2)C1 95431936 FZIBGVJAPDFWHU-GJZGRUSLSA-N 307.401 3.186 30 40 DGEB C[C@@]1(C(=O)N[C@@H](C#N)c2cccc(Cl)c2Cl)CCCO1 95982258 VYALIDTXRWPLPX-FZMZJTMJSA-N 313.184 3.243 30 40 DGEB N#Cc1ccc2c(c1)CN(C(=O)c1ccsc1)[C@H]2c1cnco1 96086970 BYGWGQMVLRULRF-MRXNPFEDSA-N 321.361 3.353 30 40 DGEB COc1ccc(Cl)cc1NC(=O)Nc1ccn(CCC#N)n1 97101111 ZMUPIQVCWXMSLJ-UHFFFAOYSA-N 319.752 3.103 30 40 DGEB CCOC1(C(=O)Nc2ccc(OC)c(C#N)c2)CCCCC1 225829842 OHPNBVRRISGOHA-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB COc1ccc(N2N=C(C#N)C(=O)C[C@@H]2c2ccccc2)cc1 39449 OCRNGSAZSBDMKW-QGZVFWFLSA-N 305.337 3.095 30 40 DGEB COc1ccc([C@H](C#N)NC(=O)[C@H](C)c2ccccc2)c(OC)c1 97097145 ZOYLGBRQXCVNHM-DYVFJYSZSA-N 324.380 3.188 30 40 DGEB CCn1c(=O)c(/C=N/c2ccc(N)cc2)c(O)c2ccccc21 103461962 MERSFRXWAIZURP-RGVLZGJSSA-N 307.353 3.060 30 40 DGEB N#CCSCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 47904726 KXYSDIUSXTVWBA-UHFFFAOYSA-N 318.398 3.313 30 40 DGEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 103723285 KSYSIYLYSHYVSA-YBEGLDIGSA-N 301.302 3.058 30 40 DGEB Cc1cc([C@H]2CCCN2Cc2cn3ccccc3c2C#N)on1 44975791 VEAXXVASODBDRD-QGZVFWFLSA-N 306.369 3.445 30 40 DGEB CCCCCCCC(=O)Oc1ccc(S(=O)(=O)O)cc1 100295218 KHNBMTJPINZOSC-UHFFFAOYSA-N 300.376 3.199 30 40 DGEB CCn1c(S[C@@H](C)C#N)nc2sc3c(c2c1=O)CCCC3 3411038 RNWUWZRMMCEOPZ-VIFPVBQESA-N 319.455 3.361 30 40 DGEB C=CCn1nnc(NCc2ccc(-c3ccccc3Cl)o2)n1 15356958 DSKOLMYULFFJBZ-UHFFFAOYSA-N 315.764 3.385 30 40 DGEB CCN(CCNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1 7965331 SEVZRMKMZKJXIA-UHFFFAOYSA-N 307.397 3.123 30 40 DGEB CC[C@@H]1C2=C(CCCC2=O)Nc2[nH]n(-c3ccccc3)c(=O)c21 18195866 ZPIITDXIKFNKKV-GFCCVEGCSA-N 309.369 3.092 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(NC(C)=O)cc1)CO2 96993434 BPJMIQWWFLQNOI-ZROIWOOFSA-N 323.348 3.312 30 40 DGEB N#CC[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1 38958429 NMFYHCYOYUZSSI-HXUWFJFHSA-N 305.425 3.287 30 40 DGEB COc1ccccc1OCc1nc(C#N)c(NCC(C)C)o1 32675186 UFWSWJWVGVPXFV-UHFFFAOYSA-N 301.346 3.202 30 40 DGEB Cc1cccc(N/N=C2\C(=O)N(C3CSC3)c3ccccc32)c1 223718186 YBZCREFIEHTBBQ-JZJYNLBNSA-N 323.421 3.273 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C 1570003479 KVMRIEZOPAIGOB-MRGDDNICSA-N 300.442 3.284 30 40 DGEB CCOC(=O)/C(=N\c1ccc(F)cc1)NNc1ccccc1 5979515 IFNDKRPVJQFYQI-UHFFFAOYSA-N 301.321 3.036 30 40 DGEB COCCCNc1oc(/C=C/c2cccc(OC)c2)nc1C#N 8378595 LTMYMJGVCRCXTD-BQYQJAHWSA-N 313.357 3.174 30 40 DGEB CCOc1ccc(/C=C2\Oc3ccc(C(=O)OC)cc3C2=O)cc1 12438609 NMTSULOXUBKLDC-YVLHZVERSA-N 324.332 3.488 30 40 DGEB CN1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 20229051 IBKOFEBLTIVRPC-UHFFFAOYSA-N 319.452 3.134 30 40 DGEB Cc1sc(NC(=O)NC[C@H](CC(C)C)N(C)C)c(C#N)c1C 24679933 QUBMYEIXVXWWLM-ZDUSSCGKSA-N 322.478 3.334 30 40 DGEB CC(C)N(Cc1ccc(C#N)cc1)Cc1ccc(C(N)=O)cc1 58293307 OSTIALXTYPKEDH-UHFFFAOYSA-N 307.397 3.068 30 40 DGEB C=CCOc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 52410986 GVKLAJXPRFNFHF-UHFFFAOYSA-N 303.383 3.361 30 40 DGEB CCc1nc([C@@H](C#N)C(=O)c2cc(C(C)=O)cn2C)sc1C 83817779 KPWAITZNOOELQA-LBPRGKRZSA-N 315.398 3.045 30 40 DGEB COCCN(CCC#N)Cc1ccc(Cl)c2cccnc12 72689322 ZXGPMUKFQHMMTQ-UHFFFAOYSA-N 303.793 3.250 30 40 DGEB COc1ccc(/C(=N/O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 100338129 FQBOLMUTDDLPMN-NOJWBWKLSA-N 311.337 3.406 30 40 DGEB C[C@@H](NC[C@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 97034624 LXSKBDCZOKHPTD-CZUORRHYSA-N 305.381 3.335 30 40 DGEB C=CCNc1nc(C(=O)OCCOc2ccc(F)cc2)cs1 10132489 QNUGMFYXCCFUIV-UHFFFAOYSA-N 322.361 3.116 30 40 DGEB CN(CCC#N)C(=O)Nc1ccc(-n2ncc3ccccc32)cc1 97107522 NRHKUGVGXHAAMO-UHFFFAOYSA-N 319.368 3.403 30 40 DGEB C=CCOc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 4712064 KQEZSLBCGXXBKR-SRZZPIQSSA-N 321.384 3.133 30 40 DGEB N#Cc1ccccc1COC(=O)c1cc(Cl)c2c(c1)OCO2 7469281 PDVLAFPKLSJXLY-UHFFFAOYSA-N 315.712 3.297 30 40 DGEB CN1CCN(Cc2cn3ccccc3c2C#N)Cc2ccccc21 83881721 MYAILPMHALGENR-UHFFFAOYSA-N 316.408 3.263 30 40 DGEB CC(C)=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 81217808 BNHOVSFKDVIJCX-UHFFFAOYSA-N 306.200 3.330 30 40 DGEB CCOc1cc(C#N)ccc1OC[C@@H](O)c1ccccc1F 95439041 BHQYFGWZQCKEHZ-OAHLLOKOSA-N 301.317 3.208 30 40 DGEB COc1ccc(Cl)c(Cl)c1B1OC(C)(C)C(C)(C)O1 1083800050 WHUAGAWIIHQZJK-UHFFFAOYSA-N 302.994 3.301 30 40 DGEB Cc1cccn2c(=O)c(C#N)c(SCc3ccccc3)nc12 390257 SYRSJZWLPIXCLZ-UHFFFAOYSA-N 307.378 3.167 30 40 DGEB O=[N+]([O-])c1cccc2ccc(N/N=C\c3ccccc3O)nc12 5010921 CRPZTTWVPREEJX-YVLHZVERSA-N 308.297 3.295 30 40 DGEB Cc1ccc(S(=O)(=O)O[C@@H]2C(=O)C(C)(C)CCC2(C)C)cc1 5201733 QUUYIFKBEJAEON-OAHLLOKOSA-N 324.442 3.484 30 40 DGEB CCc1c2c3ccccc3nc-2c2c(n1N)CC(C)(C)C/C2=N\N 5908479 BRBHHQGVFUFQEC-YDZHTSKRSA-N 321.428 3.053 30 40 DGEB NC(=O)c1c(/N=C/c2nc3ccccc3[nH]2)sc2c1CCCC2 12338756 MUTQDNVMXCEIKD-DJKKODMXSA-N 324.409 3.353 30 40 DGEB CCC(=O)c1ccc(OCC(=O)OCc2ccc(C#N)cc2)cc1 21279647 ICOVIHLEHIDUAA-UHFFFAOYSA-N 323.348 3.273 30 40 DGEB N#Cc1cccnc1N1CC=C(c2c[nH]c3ncccc23)CC1 22874622 AZHPOIRMFDEQIK-UHFFFAOYSA-N 301.353 3.123 30 40 DGEB C[C@H](c1ccco1)N(C(=O)COc1ccc(C#N)cc1)C1CC1 56181704 FDDIBIAKPRGXIA-CYBMUJFWSA-N 310.353 3.282 30 40 DGEB C=C(Br)CSc1nnnn1C1CCCCC1 72013873 WXNNICQKBBEZBV-UHFFFAOYSA-N 303.229 3.179 30 40 DGEB Cc1c(C(=O)NO)oc2c1-c1nc3ccccc3nc1C(C)(C)C2 217593945 NNARFQDRZPRVPX-UHFFFAOYSA-N 323.352 3.151 30 40 DGEB CCCCOc1c(I)cc(F)cc1C#N 225286042 RRLZKBHBAUSZLX-UHFFFAOYSA-N 319.117 3.481 30 40 DGEB COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(OC)c1 408588655 CDTJYGNEIHIUMD-LICLKQGHSA-N 316.313 3.163 30 40 DGEB C=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3)cc2)C1=O 409143103 MYBZEMHBTJAWRZ-GHRIWEEISA-N 304.349 3.432 30 40 DGEB O=C(c1ccc2c(c1)OCO2)C(F)(F)C(F)(F)C(F)(F)F 575358358 HZRNBHGIMLGOLZ-UHFFFAOYSA-N 318.144 3.431 30 40 DGEB N#Cc1cc2ccccc2nc1N1CC(Cn2cc(Cl)cn2)C1 1889149537 HAUJRKWSHXKVRZ-UHFFFAOYSA-N 323.787 3.093 30 40 DGEB N#CCc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 37207 ZMQMUTIJXDIACJ-UHFFFAOYSA-N 300.745 3.424 30 40 DGEB CC(=O)N(C(C)=O)C1=C(c2ccccc2)C(=O)c2ccccc21 1578992 ZIRFICHDRVZLRX-UHFFFAOYSA-N 305.333 3.146 30 40 DGEB O=C1Nc2ccc(Cl)cc2/C1=N\c1ccc(C(=O)O)cc1 3093637 AMVRQJIWLCFZEP-UHFFFAOYSA-N 300.701 3.111 30 40 DGEB N#Cc1cccc(NC(=O)CN2CCC[C@@H]2c2cccs2)c1 8320441 PJWJYJGTTPWPDS-OAHLLOKOSA-N 311.410 3.395 30 40 DGEB CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2C#N)CC1 52909141 LQQNMUUUYDAZEC-UHFFFAOYSA-N 315.417 3.047 30 40 DGEB COC(=O)c1ccc(C(=O)N(CCC#N)c2ccccc2)s1 78999946 PRGYAWFDEWLMQY-UHFFFAOYSA-N 314.366 3.095 30 40 DGEB N#Cc1nc(N)n(CCCSc2ccccc2Cl)c1C#N 95990823 MZKAOWCVSQIRIL-UHFFFAOYSA-N 317.805 3.044 30 40 DGEB CC[C@@H]1CCc2ccccc2N1CC(=O)N[C@](C)(C#N)C(C)C 106924520 LSEULYNICDPDBQ-VQIMIIECSA-N 313.445 3.272 30 40 DGEB C=CCN1CCCC12CCN(C(=O)[C@@]1(C)CC=CCC1)CC2 2055822681 BAWTYBJLCNHLDB-SFHVURJKSA-N 302.462 3.376 30 40 DGEB CCOC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N 421596 YBPMWJHOCCAOJC-UHFFFAOYSA-N 300.383 3.379 30 40 DGEB CCCC(=O)OC1=C(Br)C(=O)c2ccccc2C1=O 1717533 DORTYADTOYZBGA-UHFFFAOYSA-N 323.142 3.015 30 40 DGEB Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(C#N)cc1 3250777 WTDHOMIRHBZPEM-YBFXNURJSA-N 308.410 3.496 30 40 DGEB Cc1ccc(C[C@H](C#N)Sc2nc3nc(C)cc(C)n3n2)cc1 7426426 DHLZQKCDXOOZOD-OAHLLOKOSA-N 323.425 3.277 30 40 DGEB Cc1nc2ccc(NC(=O)COc3ccccc3C#N)cc2s1 7670338 NIRFWZRHSIVZPO-UHFFFAOYSA-N 323.377 3.494 30 40 DGEB Cc1nc2cc(N[C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2o1 21794702 GSFKNWZAVBIJDT-LLVKDONJSA-N 320.352 3.447 30 40 DGEB C=CCNC(=O)CN1CCCC[C@@H]1c1nc2ccccc2s1 29204106 GJOCOSVYDPWTRL-CQSZACIVSA-N 315.442 3.126 30 40 DGEB N#C[C@H](NC(=O)CC1(O)CCCCC1)c1ccccc1Cl 73647777 OFJUSJIBFUHBSE-AWEZNQCLSA-N 306.793 3.106 30 40 DGEB N#Cc1cccc(Cl)c1NC1CCN(c2ncccn2)CC1 95403076 FLJWDVKOFHVFQB-UHFFFAOYSA-N 313.792 3.083 30 40 DGEB C#Cc1cccc(NC(=O)c2cccc(Br)n2)c1 95450542 UOXABXSTOLSOBG-UHFFFAOYSA-N 301.143 3.078 30 40 DGEB N#Cc1cc(C(F)(F)F)ccc1NCc1cccc(C(N)=O)c1 95965271 MJIBJTYRCXSOHO-UHFFFAOYSA-N 319.286 3.288 30 40 DGEB CCCCCCCNC(=O)C(=O)Nc1ccc(OCC)cc1 100993536 IOWHXGAILCMZQI-UHFFFAOYSA-N 306.406 3.110 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936701 WKAFEMWJRKMDQQ-BBFACKHPSA-N 314.469 3.364 30 40 DGEB CC1(C)OB(c2ccc([C@H](O)c3ccccc3)cc2)OC1(C)C 169974895 KTGUGSQWEASZFS-QGZVFWFLSA-N 310.202 3.068 30 40 DGEB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OC)c(C#N)c1 225825168 CTGFVXNMIJLTFZ-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB COCCOc1c(N)cc(C#N)n1Cc1cccc2ccccc12 225876194 DCUQBVKPMJIERQ-UHFFFAOYSA-N 321.380 3.169 30 40 DGEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1ccccc1Cl 225877502 ANKSAYJUYMJKOK-NSHDSACASA-N 319.792 3.057 30 40 DGEB CCCCCCC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 1617006 OSRMOQHQZPPFAZ-SFHVURJKSA-N 302.418 3.304 30 40 DGEB in-vivo N#Cc1ccc(NC(=O)COc2cccc3cccnc23)cc1 2641300 RFQITEWIZLRONF-UHFFFAOYSA-N 303.321 3.124 30 40 DGEB COCCn1c(S[C@@H](C)C#N)nnc1-c1ccc(Cl)cc1 3494157 BSGSPTJCHGXYNU-JTQLQIEISA-N 322.821 3.249 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(F)cc1F 4384875 KPLAWKQOZPMNPF-FLIBITNWSA-N 301.248 3.063 30 40 DGEB CCc1n[nH]c(=S)n1/N=C/c1ccc(Br)cc1 6497106 UGHFOCRUSIUXMA-NTUHNPAUSA-N 311.208 3.148 30 40 DGEB Cc1nn(Cc2c(Cl)cccc2Cl)c(=O)c(C#N)c1C 7025148 YZRJPSBJWDFTGK-UHFFFAOYSA-N 308.168 3.087 30 40 DGEB O=C(C[n+]1ccc2ccccc2c1)N[C@@H]1CCCc2ccccc21 7714324 ZSUSUTMXQKZGHT-HXUWFJFHSA-O 317.412 3.321 30 40 DGEB C=CCNC(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 69367127 QJNGKQGAZUUXJE-AWEZNQCLSA-N 312.373 3.159 30 40 DGEB CC(C)(C)c1cnc(SCC(=O)N[C@](C)(C#N)C2CC2)s1 89725218 BJGLPNRRJSBXSD-OAHLLOKOSA-N 323.487 3.341 30 40 DGEB OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 97949845 NPOAVCPGPRUNOX-UHFFFAOYSA-N 314.094 3.472 30 40 DGEB CCOc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)cc1 100833700 YFDNLNQJZBGSQP-LVZFUZTISA-N 322.368 3.276 30 40 DGEB CC1=C[C@H]2OC(C(=O)c3ccc(Cl)cc3)=C(C)[C@H]2C(=O)O1 27526335 LBRXSYUTGWFFDB-CHWSQXEVSA-N 304.729 3.272 30 40 DGEB N#Cc1cccc(C(=O)/C=C/c2cccc(OCCC(=O)O)c2)c1 58464961 YEAYBDMQOZLFKY-BQYQJAHWSA-N 321.332 3.308 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)o1 4154802 IKWJBOHLOPMIKY-IJUHEHPCSA-N 321.161 3.329 30 40 DGEB C[C@H](C#N)Sc1nc2sccc2c(=O)n1-c1ccccc1 6907503 XPBZYPHZGZICOM-SNVBAGLBSA-N 313.407 3.451 30 40 DGEB CN(C(=O)COc1cccc(Cl)c1)C1(C#N)CCCCC1 8536679 PANXXBCLEANKCP-UHFFFAOYSA-N 306.793 3.404 30 40 DGEB Cc1cccc(N(CCC#N)S(=O)(=O)c2cccs2)c1 69814595 XMOXLIBPWMHEBQ-UHFFFAOYSA-N 306.412 3.166 30 40 DGEB C=CCn1nnnc1S[C@H](C)c1ncc(-c2ccccc2)o1 69919723 KSIFWWRSNHOKER-LLVKDONJSA-N 313.386 3.367 30 40 DGEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)o1 18200441 JWCLHVSAXBAUHO-CYBMUJFWSA-N 313.357 3.217 30 40 DGEB N#Cc1cc(F)c(NC[C@H]2CCN(CC(F)(F)F)C2)c(F)c1 89762086 FNYUJAPHPPOHHW-SECBINFHSA-N 319.277 3.133 30 40 DGEB C=CCOc1ccccc1/C=C1/SC(=S)N(CC)C1=O 408534423 SHJUGDQYJZKTLE-JLHYYAGUSA-N 305.424 3.473 30 40 DGEB CCCCCn1nc(OCc2ccccc2OC)c(C#N)c1N 225836545 DJETZTBRVXPRQL-UHFFFAOYSA-N 314.389 3.115 30 40 DGEB COc1ccc(/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1 8116445 BEUYOZUBBADBFL-CXUHLZMHSA-N 302.286 3.068 30 40 DGEB O=C(O)COc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1 8313359 INZKTZDXLSPCJW-KRXBUXKQSA-N 318.275 3.324 30 40 DGEB CC(C)c1nccn1CC1CN(c2ncc(C#N)cc2Cl)C1 2087122371 YKMFGVCZYXKPAL-UHFFFAOYSA-N 315.808 3.063 30 40 DGEB Cc1nc(C2=C(N)N([C@H](C)CCCC(C)C)CC2=O)sc1C 13733405 SSKAKGXDIKVCHL-LLVKDONJSA-N 321.490 3.487 30 40 DGEB COc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1NC(C)=O 40086404 HBRFASWVLBMHEA-UHFFFAOYSA-N 324.340 3.169 30 40 DGEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1 101231819 RGZUXFMWNFGHEO-HVESIFNPSA-N 319.360 3.294 30 40 DGEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)/C=C/c2ccccc2)c1 103503981 NNCOHBDHZMAGBP-SXSDINLZSA-N 304.349 3.356 30 40 DGEB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N 5017741 OICCSFYWVRRDNW-UHFFFAOYSA-N 307.810 3.179 30 40 DGEB C/N=C1\O[C@](O)(COc2ccc(Cl)cc2C)c2ccccc21 5540960 ISPILUQKOSGUGK-KAKMCVKYSA-N 317.772 3.279 30 40 DGEB Cc1nn(Cc2ccc(Cl)cc2Cl)c(=O)c(C#N)c1C 7441413 IICYUEJSPRXZBY-UHFFFAOYSA-N 308.168 3.087 30 40 DGEB N#Cc1cccc(NC(=O)CN2CCC[C@H]2c2cccs2)c1 8320442 PJWJYJGTTPWPDS-HNNXBMFYSA-N 311.410 3.395 30 40 DGEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cnc2ccccc2n1 16137181 HHDQWTGHVWKWIQ-YBFXNURJSA-N 307.313 3.374 30 40 DGEB Cc1cnc([C@H](C)NC(=O)N[C@H](C)c2cccc(C#N)c2)s1 78337252 KVPIEOVSMBCLSW-NEPJUHHUSA-N 314.414 3.445 30 40 DGEB COc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1F 409244098 XPWOJPUIEBFGAE-MOSHPQCFSA-N 314.360 3.422 30 40 DGEB CCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 570375 YGYXYMIZEAYGLE-SECBINFHSA-N 321.471 3.358 30 40 DGEB C=CCn1c(S[C@H](C)C#N)nc2sc(CC)cc2c1=O 3396116 FEMKGXRDOQESOZ-SECBINFHSA-N 305.428 3.211 30 40 DGEB CCC(CC)(CC(=O)Nc1sc2c(c1C#N)CCC2)C(=O)O 10168129 OEJMQKUYXDCZAB-UHFFFAOYSA-N 320.414 3.328 30 40 DGEB C[C@@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N 12797154 GBSSVCRAIKIJOR-FZKQIMNGSA-N 305.381 3.162 30 40 DGEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1ccccc1 13768783 LXISDUSHACBOPV-UHFFFAOYSA-O 318.400 3.028 30 40 DGEB Cc1nn(-c2ccccc2)c(CSc2ncccn2)c1C#N 18218993 DJTRPWPTBFBVTR-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB OC[C@H]1CCCC[C@@H]1NCC#Cc1ccc(C(F)(F)F)cc1 95941248 ZQPOFNFRYLCGAM-ZBFHGGJFSA-N 311.347 3.198 30 40 DGEB N#Cc1ccccc1Oc1ccc(C(=O)Nc2ccccc2)nn1 75138565 QAWQQJHYADIEOJ-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB Cc1ccc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637358 SBTPGZODRBPCBG-XJKSGUPXSA-N 302.337 3.026 30 40 DGEB CCOC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 409105105 JDXIXPKGYJUSME-YVLHZVERSA-N 314.297 3.228 30 40 DGEB Cc1ccc(OCCCN2C(=O)/C(=N\O)c3c(C)cccc32)cc1 46084964 PSIIVIRDYGOKEP-ZZEZOPTASA-N 324.380 3.297 30 40 DGEB CCCSc1nc(N)c(C#N)c(COc2ccccc2)n1 223680345 RODAZSUXRINZRO-UHFFFAOYSA-N 300.387 3.012 30 40 DGEB C[C@H]1CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C[C@H](C)O1 551200 IXPFAMKLLZWAFV-QWRGUYRKSA-N 317.776 3.480 30 40 DGEB CC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccccc2)cc1 3303953 BKBNOAGZFQYSQK-UHFFFAOYSA-N 322.364 3.215 30 40 DGEB CSc1nc(C2CC2)cc(C(=O)N[C@@H](C)C2CC2)c1C#N 25772504 LJHPUHNQFKOPMA-VIFPVBQESA-N 301.415 3.081 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1cccnc1SC(F)(F)F 69348341 ZCGWPLZQKXHOLM-VIFPVBQESA-N 317.336 3.315 30 40 DGEB COc1cccc(/C=N/c2ccc(F)cc2)c1O[C@H](C)C(=O)O 409247931 IQNHRSRRKWTZLK-VURRPDKYSA-N 317.316 3.437 30 40 DGEB C/C(CCc1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1 6788500 KVJSNDQIGSNSFX-OBGWFSINSA-N 316.426 3.282 30 40 DGEB COc1ccccc1[C@@H]1CC(=O)C2=CN[C@H]3CCCC[C@@H]3N=C2C1 17066461 VNHDAOAMUWRFGL-JQFCIGGWSA-N 324.424 3.381 30 40 DGEB N#CCC(=O)Nc1ccc(C(=O)OCCCc2ccccc2)cc1 25391518 MKRZQDSEMBILSA-UHFFFAOYSA-N 322.364 3.328 30 40 DGEB N#Cc1ccc(OC(=O)c2cccc(OC[C@@H]3CCCO3)c2)cc1 26237384 WCWAUHKTAREULE-SFHVURJKSA-N 323.348 3.335 30 40 DGEB CC/C(=N\Nc1ncccn1)c1cc(Br)ccc1O 44666193 ZOLUPKQUGHTVOK-GZTJUZNOSA-N 321.178 3.171 30 40 DGEB Cc1oc(-c2ccccc2)nc1CC(=O)N(C)C1(C#N)CCC1 58377990 GSLSTRLGZPKDEB-UHFFFAOYSA-N 309.369 3.097 30 40 DGEB CC(=O)Nc1ccc(F)c(C(=O)N(CCC#N)CC(C)(C)C)c1 69896609 DKXOXJHYTXZEHV-UHFFFAOYSA-N 319.380 3.186 30 40 DGEB Cc1ccccc1-n1ncc(C(=O)N[C@@H](C#N)CC(C)C)c1C 69897786 FZMRRUCTDWPZAQ-OAHLLOKOSA-N 310.401 3.157 30 40 DGEB Cc1cc(NCCOc2cccc(C#N)c2)ccc1C(=O)N(C)C 96427563 HRVNWWOPCYAJOQ-UHFFFAOYSA-N 323.396 3.059 30 40 DGEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1cccc(-n2ccnc2)c1 96432117 LDYFTPNXLFBBKH-CQSZACIVSA-N 316.364 3.235 30 40 DGEB Cc1cccc(Cn2nc(Cc3ccc(F)cc3)c(C#N)c2N)c1 225845111 PTKLIJGBLHPXOX-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CCn1c(=O)c(/C(C)=N/c2nccs2)c(O)c2ccccc21 101161018 HMVWCXVBGAJLEM-VCHYOVAHSA-N 313.382 3.324 30 40 DGEB CCOC(=O)C1=C(C)/C(=N\Nc2ccccc2Cl)N=C1C 102971242 BNPLSGMGSDMYHS-XMHGGMMESA-N 305.765 3.420 30 40 DGEB C=CCOC1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1 84638162 ADUFLZRBDQMSDN-DLBZAZTESA-N 303.377 3.123 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc([N+](=O)[O-])cc1 408740126 INKHLWXVOQJORZ-GYKGCMEESA-N 322.324 3.336 30 40 DGEB Cc1ccc(C#N)cc1NC1CCN(Cc2ccncc2)CC1 97082178 KMNVTOIEQJQNHK-UHFFFAOYSA-N 306.413 3.338 30 40 DGEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCC 408816326 JIOBRBOYVFBNJB-UVTDQMKNSA-N 303.383 3.480 30 40 DGEB C=CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1OCC 408816781 MEJPZWRHLPCGLT-UVTDQMKNSA-N 319.382 3.316 30 40 DGEB CO[C@H](C)c1nc(C)c(C(=O)OCc2cccc(C#N)c2)s1 78433007 ZFEGVUAQTIWADE-LLVKDONJSA-N 316.382 3.388 30 40 DGEB Cc1cccc2c1CC2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 245239220 GOSDXISNGAEMKJ-UHFFFAOYSA-N 312.285 3.184 30 40 DGEB CCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C(C)C 256054841 YABWUBFMSYVDIB-UHFFFAOYSA-N 314.238 3.479 30 40 DGEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(C)o3)S2)cc1 8413638 WTYKHIMTDJVPCD-NTEUORMPSA-N 314.366 3.488 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)COc1cccc(C(F)(F)F)c1 10860249 YUSARHYZYDOTAL-CQSZACIVSA-N 314.307 3.139 30 40 DGEB N#Cc1nc(COc2ccccc2F)oc1NCc1cccnc1 552823 SRRAGMRNEABCCP-UHFFFAOYSA-N 324.315 3.271 30 40 DGEB COc1ccc(C(=O)CSc2nc3c(cc2C#N)CCC3)cc1 587011 SMXVXTIPCZTNHN-UHFFFAOYSA-N 324.405 3.426 30 40 DGEB Cc1cc(Cl)ccc1O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C 3448687 OFUZCDFCXCZGIJ-WBMJQRKESA-N 308.809 3.470 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@](C)(C2)C3)cc1 5046425 POHABZIANCPEAU-GIGBYJKLSA-N 306.431 3.230 30 40 DGEB Clc1ccc(N/N=C/c2cccc(Br)c2)nn1 6566457 MHAFFOQKGVHRTJ-VGOFMYFVSA-N 311.570 3.339 30 40 DGEB O/N=C/c1ccccc1OCCCOc1ccccc1/C=N/O 9028141 WVXWPUKXKGVISQ-KLCVKJMQSA-N 314.341 3.151 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H](O)c1ccc(Cl)cc1 12539480 PFPCXUUNYIFKSR-OAHLLOKOSA-N 317.732 3.265 30 40 DGEB COc1ccc(-c2cc(-c3ccco3)[nH]c(=O)c2C#N)cc1OC 13687363 SHJLOGXYOPUEKP-UHFFFAOYSA-N 322.320 3.191 30 40 DGEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1csnn1 58244907 AGNRPICCVVVASL-CMDGGOBGSA-N 310.382 3.237 30 40 DGEB COc1ccc(F)cc1CSCC(=O)N[C@](C)(C#N)C(C)C 71862858 WUIJLDOKAKDEAB-MRXNPFEDSA-N 324.421 3.122 30 40 DGEB N#Cc1ccc([C@H](SCCCc2ccccc2)C(N)=O)cc1 79358912 MLVFLZHWWOIDFI-KRWDZBQOSA-N 310.422 3.451 30 40 DGEB N#C[C@@H](C(=O)CCc1ccccc1)/C(O)=N/Cc1ccccc1 82076677 BAHIKSYOERSVDJ-KRWDZBQOSA-N 306.365 3.485 30 40 DGEB COc1ccnc2c(NC(=O)c3ccc(C#N)cc3)cccc12 95453592 JDEATZCCMFWKDW-UHFFFAOYSA-N 303.321 3.367 30 40 DGEB C[C@H](COc1cccc(F)c1)NC(=O)c1ccc(CC#N)cc1 97230003 AKHLHUGLNPWUOY-CYBMUJFWSA-N 312.344 3.089 30 40 DGEB CO[C@@H](CNC(=O)c1cccc(C#N)c1)c1ccc(Cl)s1 225700409 UAQQWOVVUXPFTP-LBPRGKRZSA-N 320.801 3.391 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(CCC)OC)c(C#N)c1 225797184 SRGOKVVIFYNEOM-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB COc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)c(C#N)c1 225809014 MRGUZDVHLGDQJX-SJCJKPOMSA-N 302.374 3.101 30 40 DGEB O=C(/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)NO 226290481 KXUQPFUHNLTWID-ZZXKWVIFSA-N 308.677 3.027 30 40 DGEB Cc1cc2c(cc1/C=N/OCc1cccc([N+](=O)[O-])c1)OCO2 408593023 ODFXVBWALBQQSY-CAOOACKPSA-N 314.297 3.183 30 40 DGEB C=CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 408977021 CDFSTLIXQFLRRO-UHFFFAOYSA-N 305.381 3.646 30 40 DGEB COC(=O)[C@]12CCc3c(ccc4cc(OC)ccc34)C1=CC(=O)C2 5640469 JAGUGNSCILCSMX-FQEVSTJZSA-N 322.360 3.310 30 40 DGEB C=C[C@@H](CNCCCCC)OC(=O)c1ccc([N+](=O)[O-])cc1 5973224 OMQTVGQFINCLDA-HNNXBMFYSA-N 306.362 3.086 30 40 DGEB N#Cc1ccc(COC(=O)[C@@H]2Cc3cc(Cl)ccc3O2)cc1 6590233 BIJOMXHIZAIFQE-INIZCTEOSA-N 313.740 3.259 30 40 DGEB Cc1nc(-n2cnc(C#N)n2)c2c(-c3cccs3)csc2n1 14272261 DRSNJLXCURRKQI-UHFFFAOYSA-N 324.394 3.181 30 40 DGEB N#C[C@@H](C(=O)COC1CCCC1)c1nc2ccccc2s1 48823750 PFXBTRFJGHWQSM-LBPRGKRZSA-N 300.383 3.432 30 40 DGEB Cc1ccc(-c2noc([C@H](C)N(C)C[C@@H](C)C#N)n2)cc1F 71824938 HACHKHCBGACECZ-JQWIXIFHSA-N 302.353 3.337 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNCC(C)(C)CCC#N 76042691 HMXAWNMUSPLGOI-WBVHZDCISA-N 318.465 3.034 30 40 DGEB N#Cc1cccnc1N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1 78343426 CGCPMYBUMZRWHV-UHFFFAOYSA-N 321.306 3.079 30 40 DGEB C[C@H](C(=O)N[C@@]1(C#N)CCSC1)c1cc2ccccc2o1 79013164 PYMSBTKPWJHAML-MEDUHNTESA-N 300.383 3.052 30 40 DGEB C[C@@H](C#N)CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C 96430989 ORNWZCURHNEPBJ-VIFPVBQESA-N 309.291 3.087 30 40 DGEB C[C@@H](COc1cccc(F)c1)NC(=O)c1ccc(CC#N)cc1 97230001 AKHLHUGLNPWUOY-ZDUSSCGKSA-N 312.344 3.089 30 40 DGEB CCc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccc(F)cc2)cc1 103504523 YVIKEMVYZHQQOM-MRXNPFEDSA-N 310.328 3.349 30 40 DGEB CCCCCCCCCCNC(=O)C(=O)NCc1ccco1 408708282 XEVILDOEERCFAH-UHFFFAOYSA-N 308.422 3.153 30 40 DGEB CC[C@@H](CC#N)NC(=O)Cc1nc(-c2ccco2)c(C)s1 585141625 YBXVKKSIWGNBTB-NSHDSACASA-N 303.387 3.063 30 40 DGEB N#Cc1cccnc1N1CCC(N2CCc3sccc3C2)CC1 1776000595 ZOMJBTLCVBWERS-UHFFFAOYSA-N 324.453 3.042 30 40 DGEB CCc1cccc2c(C#N)cn(CC(=O)N3CCC(C)CC3)c12 807153 HQMDQUQDFZCJCB-UHFFFAOYSA-N 309.413 3.334 30 40 DGEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(-c3ccccc3)cc2)C1=O 3528243 QVSMKPFSFPBYBC-CVNFFVDQSA-N 321.380 3.408 30 40 DGEB CCOc1ccccc1NC(=O)CO/N=C(\C)c1ccccc1 5831807 FRGVDYAOOJWZNZ-XSFVSMFZSA-N 312.369 3.465 30 40 DGEB COC(=O)[C@@H]1CC/C(=N/C2c3ccccc3-c3ccccc32)N1 6384848 LRDRAJLWJFKTLX-INIZCTEOSA-N 306.365 3.080 30 40 DGEB CN(CCC#N)c1ccc([C@H]2Nc3ccccc3C(=O)N2C)cc1 15250103 OCFXRLWQWFYISF-SFHVURJKSA-N 320.396 3.233 30 40 DGEB CCOC(=O)c1cc[n+]([C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 36627576 URYQJUABHPOZCO-LBPRGKRZSA-N 318.780 3.248 30 40 DGEB C=CCNC(=O)Nc1ccc(C(=O)NCC(C)C)c(Cl)c1 48141193 DEGXESSAIAPSKG-UHFFFAOYSA-N 309.797 3.033 30 40 DGEB CCn1c(=O)c(/C=N/c2cccc(O)c2)c(O)c2ccccc21 103461953 HKUPGPZHACSYNJ-YBFXNURJSA-N 308.337 3.183 30 40 DGEB C[C@@H]1CN(C[C@H](C#N)CCC#N)C[C@@H](c2ccc(F)cc2)O1 110621577 XLJUMDFBDHMVMY-KEYYUXOJSA-N 301.365 3.031 30 40 DGEB CC1CCN(c2c(N)cc(C#N)n2Cc2cccc(F)c2)CC1 225866845 OXRJKLZSOQQVKH-UHFFFAOYSA-N 312.392 3.366 30 40 DGEB N#C[C@H]1CCN(C(=O)OCc2ccccc2)[C@H](C(F)(F)F)C1 953067567 BWFGULIBAJQCBN-STQMWFEESA-N 312.291 3.490 30 40 DGEB N#Cc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)C(F)(F)F)nc1 71911046 RWBUFOYHLLKNJO-ZDUSSCGKSA-N 323.249 3.126 30 40 DGEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 408963696 OOHLRHHCTWCBBG-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB C=CCOc1cccc(CN(C)S(=O)(=O)c2ccccc2)c1 223722763 WXMGKEAUYQYOFG-UHFFFAOYSA-N 317.410 3.072 30 40 DGEB COC(=O)c1ccccc1N/C=C(/C(C)=O)C(=O)c1ccccc1 100848799 AEAJBNRPEZZQGD-VBKFSLOCSA-N 323.348 3.241 30 40 DGEB Cc1c(C(=O)N[C@H](C)c2ccc(C#N)cc2)oc2c1C(=O)CCC2 40132950 JRDWPDYKWQMQPD-GFCCVEGCSA-N 322.364 3.470 30 40 DGEB Cc1ccc2nc(NCC(C)C)c(/C=N/CC(C)C)c(=O)n2c1 100896918 URYOAHFGYMMCTH-VXLYETTFSA-N 314.433 3.146 30 40 DGEB CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 222566 IINZFOWWKCYDFS-HNNXBMFYSA-N 312.398 3.022 30 40 DGEB O=C(NC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 2753439 WPJYQVXJOYKAHL-UHFFFAOYSA-N 319.579 3.003 30 40 DGEB Cc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)cc1 3498923 RNEJVJUQCWRPOD-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB CCOC(=O)c1sc(N/N=C/c2cccc(C)c2)nc1C 3961734 SLBIKVJTOIOCCT-CXUHLZMHSA-N 303.387 3.383 30 40 DGEB aggregator O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 5129725 HLJBECNDVDTPBZ-DAFODLJHSA-N 324.332 3.125 30 40 DGEB N#Cc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 9691768 RGGNWDZUQZVQRL-LJQANCHMSA-N 319.408 3.125 30 40 DGEB COc1cc(C)ccc1OCC(=O)N(C)C1(C#N)CCCCC1 14183851 SFQGOKYMJMACMD-UHFFFAOYSA-N 316.401 3.067 30 40 DGEB CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 17056331 WWAFKKCRPXQKEC-BMRADRMJSA-N 322.817 3.433 30 40 DGEB COc1ccc(C(=O)/C=C\c2ccc(O)cc2)c(O)c1OC 17352252 RURQJVCNVGERHF-UITAMQMPSA-N 300.310 3.011 30 40 DGEB CC(C)n1ncc2cc(NC(=O)c3cccc(C#N)c3)cnc21 22258482 CFDKYRVITFNCRU-UHFFFAOYSA-N 305.341 3.136 30 40 DGEB C[C@@H](SCC(=O)N[C@](C)(C#N)C1CC1)c1ccc(F)cc1 58244976 ZVXKBGZYOGBCDG-BDJLRTHQSA-N 306.406 3.428 30 40 DGEB C=CCCO[C@H](C)C(=O)N1CCC[C@@H]1c1ccc(OC)cc1 58245784 YIGTYWKJQGOIOC-RHSMWYFYSA-N 303.402 3.340 30 40 DGEB C[C@H](C#N)CNC(=O)c1cccc(COc2cccc(F)c2)c1 71907607 RBDQFNSKNMSFQB-CYBMUJFWSA-N 312.344 3.294 30 40 DGEB Cc1cn2c(CN(C)C(=O)C#Cc3ccccc3)c(C)nc2s1 92553623 UNYSXEZNADRWMN-UHFFFAOYSA-N 323.421 3.023 30 40 DGEB CC[C@@H](C(C)C)S(=O)(=O)/N=C(\O)CCc1ccc(C)o1 95406066 HPZTXZULWCKXLD-ZDUSSCGKSA-N 301.408 3.242 30 40 DGEB N#Cc1cc(NC[C@H](O)c2ccncc2)ccc1C(F)(F)F 97145257 OQUJEGIGTIFUSA-AWEZNQCLSA-N 307.275 3.118 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1cccc3c1OCO3)CO2 97152295 XSNWNOIYBUEDSC-GHXNOFRVSA-N 310.305 3.083 30 40 DGEB CCCCCCCNC(=O)C(=O)NCc1ccc(Cl)cc1 103768665 JMSYQWVHNYIZEW-UHFFFAOYSA-N 310.825 3.043 30 40 DGEB CCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C#N 225808580 ROGOGQWWKCXHRV-SCLBCKFNSA-N 316.401 3.491 30 40 DGEB C=CCN1C(=O)S/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O 409066193 MEJSGDDSZLMPHW-WWFUZLPXSA-N 316.338 3.373 30 40 DGEB O=C(COc1ccc(/C=N\O)cc1Cl)Nc1ccccc1F 409375686 NXUYJQBFIYUVOS-LSCVHKIXSA-N 322.723 3.305 30 40 DGEB Cc1cc(N2CCC[C@@H](c3ncc4n3CCCC4)C2)c(C#N)cn1 521395875 PYJMBXFOZYIOGN-OAHLLOKOSA-N 321.428 3.179 30 40 DGEB CC[C@@H](CC#N)NC[C@@H](CC(F)(F)F)NC(=O)OC(C)(C)C 585086309 STDAPIFPOHXLSU-WDEREUQCSA-N 323.359 3.114 30 40 DGEB CCCC[N+](CC#CCO)(CC#Cc1ccccc1)CCCC 1748588 OKMGNOVOYCVMEK-UHFFFAOYSA-N 312.477 3.451 30 40 DGEB C/C(=N/Nc1ccc2nncn2n1)c1cc(Cl)ccc1Cl 4311557 UATPDULAWVTFIS-IUXPMGMMSA-N 321.171 3.267 30 40 DGEB CN(/N=C\c1cccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5852702 HWPIJNKSDKAVKJ-JYRVWZFOSA-N 306.303 3.035 30 40 DGEB Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)C(=O)[C@H]2C)cc1 8638004 XHZLGNXUJWBRHF-CQSZACIVSA-N 319.364 3.224 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)cc2)NC(=S)N1 13637240 CAMHXCWGYHRLFC-INIZCTEOSA-N 324.405 3.068 30 40 DGEB COc1cc(/C=N/Nc2ccccc2C)cc([N+](=O)[O-])c1O 34800948 CGAIVBNLKCCNSY-CXUHLZMHSA-N 301.302 3.063 30 40 DGEB COc1ccc(OC)c(C(=O)N[C@H](C#N)c2ccccc2C)c1 72285191 OZHXOQAZCWRCPJ-MRXNPFEDSA-N 310.353 3.007 30 40 DGEB O=C(O)c1ccc(C[C@@](F)(N(F)F)C(F)(F)S)c(F)c1 98073382 OFUWDDGITNVVSI-SECBINFHSA-N 319.226 3.326 30 40 DGEB CC(=O)N1CCC[C@@H](c2nc(-c3cccc(C#N)c3)cs2)C1 158393427 KXVRGRQHFVPMGY-OAHLLOKOSA-N 311.410 3.408 30 40 DGEB COc1ccc(C(OC[C@H]2CO2)c2ccc(OC)cc2)cc1 3389579 CZLZYQVLFWUWKL-QGZVFWFLSA-N 300.354 3.209 30 40 DGEB CCN(CC)C(=O)Cn1cc(SCC#N)c2ccccc21 4272461 WMWRKJSXZZBSAD-UHFFFAOYSA-N 301.415 3.125 30 40 DGEB C=CCNC(=O)CSc1nc2ccccc2n1CCC(C)C 12544705 SILSCKBMIILKGM-UHFFFAOYSA-N 317.458 3.477 30 40 DGEB CCCOc1ccccc1NS(=O)(=O)c1ccccc1C#N 16100749 UULWFORLAYQGFN-UHFFFAOYSA-N 316.382 3.148 30 40 DGEB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC#N)CC2 26478262 XKCYWGQVVVFFSX-IBGZPJMESA-N 308.381 3.175 30 40 DGEB Cc1ccc(-c2n[nH]c(/N=C(\O)[C@H](C)OCC3CC3)n2)s1 57550062 HRHKPZZJMZAOAO-VIFPVBQESA-N 306.391 3.245 30 40 DGEB C[C@H](SCCC(=O)N(CC#N)CC#N)c1ccc(Cl)cc1 69770555 RLVMORVHFIGQGP-LBPRGKRZSA-N 321.833 3.400 30 40 DGEB N#Cc1ccc(SCC(=O)c2ccc(NC(N)=O)cc2)cc1 69772408 KWNWLUGGPFEUKG-UHFFFAOYSA-N 311.366 3.024 30 40 DGEB COC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1C 74113978 AYJIDRKEDJTGBT-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB Cc1ccc([N+](=O)[O-])c(C(=O)[C@H](C#N)c2nc(C)cs2)c1 76763331 YZPZPDQOJWPTHM-NSHDSACASA-N 301.327 3.158 30 40 DGEB N#Cc1ccc(Cl)c(NC(=O)c2cc(-n3cccn3)ccn2)c1 88227173 HINLIALQRGXSIC-UHFFFAOYSA-N 323.743 3.045 30 40 DGEB C[C@@H](NCc1ccc(C#N)cc1F)c1ccc([S@@](C)=O)cc1 95421992 OQTVSXZPNANJPU-IPQOISQHSA-N 316.401 3.286 30 40 DGEB C[C@H](C(=O)N[C@H](C#N)c1ccccc1Cl)C1CCOCC1 95439534 PUTHOXOGEXOAGR-XHDPSFHLSA-N 306.793 3.084 30 40 DGEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccnn1C(C)C)C2 95474101 TUUDNCCFQOFYCN-JYRVWZFOSA-N 312.369 3.304 30 40 DGEB COc1cccc(/C=N/c2ccc(F)cc2)c1O[C@@H](C)C(=O)O 409247930 IQNHRSRRKWTZLK-VSMYLPJWSA-N 317.316 3.437 30 40 DGEB C=CCOc1ccccc1C(=O)N1CCC(c2ncco2)CC1 585123775 JBDCEBNRYRCCLP-UHFFFAOYSA-N 312.369 3.259 30 40 DGEB Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2cccc(C#N)c2)s1 78337247 KVPIEOVSMBCLSW-RYUDHWBXSA-N 314.414 3.445 30 40 DGEB Cc1c([C@@H]2Nc3ccccc3C(=O)N2CC(C)C)cc(C#N)n1C 48324415 DFJOJEBOMOFZSJ-GOSISDBHSA-N 322.412 3.428 30 40 DGEB CCOC(=O)c1nnsc1/N=C/Nc1cccc(Cl)c1C 4477827 XRPJCQHXRVVDPU-UHFFFAOYSA-N 324.793 3.449 30 40 DGEB CC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225791652 IMGWETITBIPIOS-KRWDZBQOSA-N 304.390 3.347 30 40 DGEB C=CCSc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 223668238 ZKTUOGVXICMQFA-UHFFFAOYSA-N 316.817 3.453 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1c(C#N)cnn1[C@@H]2c1ccccc1 40285752 MPQAFTRFUBRPPF-QGZVFWFLSA-N 318.380 3.413 30 40 DGEB Cc1cc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)no1 97101937 YWJIOUGEIWNKRZ-UHFFFAOYSA-N 313.401 3.308 30 40 DGEB C[C@H](C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22795898 JWLACSPNZBHEMG-QGZVFWFLSA-N 305.425 3.306 30 40 DGEB N/C(=N/O)[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 12375050 MLHDNEHYFDEEHH-VIFPVBQESA-N 308.179 3.097 30 40 DGEB N#CCSc1nnc(-c2cccnc2)n1Cc1ccccc1 3330967 QHNPJOSXBLCHSL-UHFFFAOYSA-N 307.382 3.004 30 40 DGEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3ccc(C)s3)C2)C1 107730524 LRVZGSURESJMEM-WBVHZDCISA-N 307.459 3.383 30 40 DGEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)N2CCC(C)CC2)n1 9155060 YTYTWKBGVGMMSP-CQSZACIVSA-N 317.458 3.309 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)O 58214768 KTOBRMDPSPSWGT-UHFFFAOYSA-N 318.373 3.175 30 40 DGEB N#Cc1ccc(COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c(F)c1 10867977 MSXWHMCLFAUSAM-NNQSOWQGSA-N 315.344 3.136 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)N(C)C1(C#N)CCCCC1 14184171 GONWNCXPOCLZEI-CQSZACIVSA-N 311.385 3.010 30 40 DGEB Cc1cccc(CCNC(=O)N(C)Cc2ccc(C#N)cc2)c1 65620724 HWQSJQYMTYZWLZ-UHFFFAOYSA-N 307.397 3.251 30 40 DGEB COc1ccc(C)cc1N[C@@H](C)C(=O)Nc1cccc(C#N)c1 7043063 UWSLXESVRBSACP-ZDUSSCGKSA-N 309.369 3.314 30 40 DGEB C[C@@H]1C[C@@H](C(=O)[C@@H](C#N)c2nc3ccccc3s2)CCO1 95463815 UUYMCORNRFIJQZ-GRYCIOLGSA-N 300.383 3.288 30 40 DGEB CCCNc1ccc(C#N)cc1NC(=O)[C@H](C)Oc1cccnc1 97014588 YAOYXVUVJFYRAA-ZDUSSCGKSA-N 324.384 3.181 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cccc(Cl)c1Cl 78984534 DQIMKBACIZSZKR-HTQZYQBOSA-N 308.186 3.013 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)N[C@H](c1ccccc1)C(F)(F)F 133833829 RCKYYZDDSPIGFR-DGCLKSJQSA-N 313.323 3.481 30 40 DGEB C#CCOC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 226257528 YIYBHVGKZGFYPN-CSKARUKUSA-N 311.293 3.353 30 40 DGEB Cc1cc(C(=O)/C=C/c2cnc(C(C)(C)C)nc2)cc(O)c1O 585136197 VQOWHOCYDWQQLE-AATRIKPKSA-N 312.369 3.390 30 40 DGEB CCc1ccccc1-n1nc(C#N)c(N2CCCC[C@@H]2CC)n1 256046151 DBYOELXEEQMFRA-HNNXBMFYSA-N 309.417 3.470 30 40 DGEB CC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 16956549 OXSYDJXSODRJSX-UHFFFAOYSA-N 310.204 3.285 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@](C)(C2)C3)cc1 16999681 POHABZIANCPEAU-NFVCXPFZSA-N 306.431 3.230 30 40 DGEB CCCCCCCNC(=O)c1ccccc1S(=O)(=O)CC 102409405 GPYOTZBJJMFVDJ-UHFFFAOYSA-N 311.447 3.180 30 40 DGEB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C#N)cc2)C1 40145662 JSOZNXZOMAKGIW-HUUCEWRRSA-N 314.433 3.048 30 40 DGEB COc1ccc(/C=N/OC(=O)Nc2ccccc2)cc1[N+](=O)[O-] 484565 YHSICSXXRCJROM-MHWRWJLKSA-N 315.285 3.186 30 40 DGEB O=C1C(=Cc2coc3cc(F)ccc3c2=O)C(=O)c2ccccc21 2321179 YKBJTOHWHRLBMD-UHFFFAOYSA-N 320.275 3.395 30 40 DGEB COC(=O)CCC(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1 5669544 IUKIOKOUHRZABU-VIFPVBQESA-N 300.141 3.123 30 40 DGEB N#Cc1cccc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)c1 12610384 LKCKOVWWYHMAOG-BQYQJAHWSA-N 318.376 3.291 30 40 DGEB N#Cc1cccc(CNCc2ccccc2CN2CCCC2)c1 48367112 QNIPUZDRLDDMRU-UHFFFAOYSA-N 305.425 3.444 30 40 DGEB C#CCN(Cc1ccc(C)cc1)C(=O)c1c[nH]c2ncccc12 64867643 LXZSYXZSRYZXHW-UHFFFAOYSA-N 303.365 3.147 30 40 DGEB C[C@@H]1CCCC[C@@H]1/C=C(/C(=O)C(C)(CF)CF)n1cncn1 255188331 JKPJJBQQEUMOBS-HBMOZRESSA-N 311.376 3.460 30 40 DGEB N=c1ccn(/C=C/C(=O)c2ccc(Br)cc2)cc1 409415807 JSNRGKLOXKOTSC-JXMROGBWSA-N 303.159 3.084 30 40 DGEB N#Cc1cnc(SCC(=O)c2ccccc2)nc1C(F)(F)F 3048360 OOFKUKIRENNVGW-UHFFFAOYSA-N 323.299 3.342 30 40 DGEB C=CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 4973973 WOIGUDSZTXBTFT-FRQCXROJSA-N 324.485 3.023 30 40 DGEB Ic1cccc(/C=N\c2ccccn2)c1 100419347 MKJKVGJTCWBBHA-DHDCSXOGSA-N 308.122 3.437 30 40 DGEB COc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 1791357 KQQUOFALUUSDNN-UHFFFAOYSA-N 307.305 3.371 30 40 DGEB C=CCn1c([C@@H](C)NC(=O)c2ccccc2Cl)n[nH]c1=S 6556234 ZZGXTWSJPALZQN-SECBINFHSA-N 322.821 3.271 30 40 DGEB COc1cc(C(=O)Nc2ccc(C#N)cc2)cc(Cl)c1OC 6946903 JMZQDDCJUZNNEB-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB Cc1c(CN/C(N)=N/Cc2ccco2)oc2ccc(F)cc12 95939051 IOIVMVABTAIOSV-UHFFFAOYSA-N 301.321 3.078 30 40 DGEB C#CCC1(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 1535640445 KCMGSZLKKRVNKG-UHFFFAOYSA-N 323.433 3.369 30 40 DGEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3ccc(C)s3)C2)C1 96048205 LRVZGSURESJMEM-DOTOQJQBSA-N 307.459 3.383 30 40 DGEB O=C(OCC(F)(F)C(F)F)OCC(F)(F)C(F)(F)F 169795646 ZTYXGOSZEAEYIW-UHFFFAOYSA-N 308.096 3.238 30 40 DGEB C=CCn1/c(=N/C(=O)C2CC2)sc2cccc(OCC)c21 100909742 GIYQDJBAHIDRTL-MSUUIHNZSA-N 302.399 3.125 30 40 DGEB C=CCSC1=N[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N1 100112868 AHHZEFFRIXWKGH-HNNXBMFYSA-N 316.426 3.443 30 40 DGEB CCCCCCCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 1759494 SIXDYAGKZWQITH-UHFFFAOYSA-N 320.433 3.050 30 40 DGEB COCOc1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 5210158 FOUPFKLYHILZSF-DHZHZOJOSA-N 313.309 3.474 30 40 DGEB COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O 5960294 OUMOBJRRKBCLOK-SXGWCWSVSA-N 312.321 3.329 30 40 DGEB biogenic COc1ccccc1NC(=S)N/N=C/c1sccc1C 6257142 UKCJJYCGMYBNHU-OQLLNIDSSA-N 305.428 3.386 30 40 DGEB C=CCSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1 9206445 IZKSHTVBVQWNRM-UHFFFAOYSA-N 319.817 3.338 30 40 DGEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1 10032056 LSSRVDDBIYZJPN-FNORWQNLSA-N 323.348 3.312 30 40 DGEB Cc1cc(C)c(C#N)c(N(C)Cc2cnn(-c3ccccc3)c2)n1 12935321 MRXNKQVFMDQPQJ-UHFFFAOYSA-N 317.396 3.392 30 40 DGEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 13074706 TVKPKDSNWLWUAM-GZTJUZNOSA-N 313.313 3.202 30 40 DGEB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@H]2C=O)cc1 16713075 QGTOFYYWOQLNAR-WCQGTBRESA-N 305.424 3.186 30 40 DGEB CCN(CCO)c1nc(-c2ccccc2)c2c(c1C#N)CCCC2 20590857 LKSCXFITYFFLSW-UHFFFAOYSA-N 321.424 3.318 30 40 DGEB COC(=O)c1ccc(/C=N/OCc2ccc(OC)c(F)c2)cc1 20917681 KTMLIYRCKXBMHO-VXLYETTFSA-N 317.316 3.172 30 40 DGEB Cc1cc(NCc2ccc(C#N)cc2)nc(-c2ccncc2)n1 57827251 MHKCRZZQNWOXPU-UHFFFAOYSA-N 301.353 3.331 30 40 DGEB C[C@@H]1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 118917869 QUXYZFGFQTUFKB-IJKMQLRKSA-N 318.457 3.096 30 40 DGEB Cc1cccc2c1OC[C@H](/N=C(/O)[C@H]1CCC(=O)c3cccn31)C2 329591369 UCQKSCWPGLKXJV-GDBMZVCRSA-N 324.380 3.274 30 40 DGEB C/C(=N\N=C1\NC(=O)[C@@H](Cc2ccccc2)S1)c1ccccc1 5214245 NIQJHKBVUUABBF-RBYWHNRPSA-N 323.421 3.241 30 40 DGEB CCn1cc(C2CCN(Cc3cc(C#N)ccc3F)CC2)cn1 65466223 XEMVESQGPRYKNZ-UHFFFAOYSA-N 312.392 3.293 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1cnc2ccc(OC)cc2c1 4649465 SWUJZPBOVFEUQT-ILWKUFEGSA-N 324.424 3.173 30 40 DGEB C/C(=N/N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 4890958 GCFMQHIGQGENPQ-ZHZULCJRSA-N 314.820 3.281 30 40 DGEB C[C@@H]1CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C[C@@H](C)O1 96346263 KUPXCJDQBRVMBU-RRCSTGOVSA-N 323.396 3.431 30 40 DGEB COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1OC 16779460 VAXQEQZKZUQVAQ-UHFFFAOYSA-N 313.357 3.221 30 40 DGEB C[C@]1(C(=O)N[C@@H](C#N)c2cccc(Cl)c2Cl)CCCO1 95982257 VYALIDTXRWPLPX-SMDDNHRTSA-N 313.184 3.243 30 40 DGEB N#CCCCOc1cccc(CNC[C@H]2CCCn3ccnc32)c1 89780701 SYVZHVCACLHNFS-QGZVFWFLSA-N 324.428 3.233 30 40 DGEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2cccc(Cl)c2)CC1 35191319 RRUBQFBWZLIJHL-KLKZIWFGSA-N 319.836 3.091 30 40 DGEB CC(C)c1ccc2c(c1)[C@H](N/C(O)=N/[C@@H]1CCO[C@@H]1C)CC2 330208695 GYFRZDSGQWMATG-CSMYWGQOSA-N 302.418 3.478 30 40 DGEB CC[C@H](CC#N)NC[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1 583651184 IRFSMJVMAYNHSB-LSDHHAIUSA-N 309.454 3.305 30 40 DGEB CCN(C(=O)CSCC#N)c1ccc(C(F)(F)F)cc1 252483221 DXPQWYAFEHJSON-UHFFFAOYSA-N 302.321 3.315 30 40 DGEB Cc1cccc(N2CCN(Cc3cccc(C#N)c3)CC2)c1C 57289940 VPEQVXJNLCEPEW-UHFFFAOYSA-N 305.425 3.497 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1ccc(Br)s1 40232146 XMTYOVHLSBTMOB-MRVPVSSYSA-N 301.209 3.132 30 40 DGEB Cc1cccc(N(C)C(=O)Cn2cc(C#N)c3ccccc32)c1 51319129 YRWTUWRBDLZXQM-UHFFFAOYSA-N 303.365 3.484 30 40 DGEB C=CCNC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 101261550 DRLUWDLUYKGATJ-HGWMRPEMSA-N 312.251 3.413 30 40 DGEB O=C1C[C@H](c2ccccc2)C2=C(O1)C(=O)c1ccccc1C2=O 20761678 NPUBSAIVYMCWQP-CQSZACIVSA-N 304.301 3.050 30 40 DGEB biogenic S=C(N/N=C/c1ccccc1Cl)N[C@@H]1C[C@H]2CC[C@@H]1C2 172035 LLPFHMYRJNWXKX-PRRVCFHNSA-N 307.850 3.327 30 40 DGEB CCOc1ccccc1NC(=O)[C@H](C#N)Cc1cccs1 419769 RGQDHVKLVLSMGI-LBPRGKRZSA-N 300.383 3.468 30 40 DGEB C[C@H](/N=C/c1cccc([N+](=O)[O-])c1)[C@H]1COc2ccccc2O1 4311901 HAHZFCSYJIIQEB-HIQWFDKSSA-N 312.325 3.242 30 40 DGEB C=CCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O 5385147 TUMMFTBRTOFPNA-ZBFHGGJFSA-N 315.413 3.158 30 40 DGEB N#Cc1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1 5549371 ZTZURPZGKCTGOF-UHFFFAOYSA-N 320.377 3.253 30 40 DGEB N#Cc1ccsc1NC(=O)CN1CC=C(c2ccccc2)CC1 7651402 NGTNXYREOVTHRD-UHFFFAOYSA-N 323.421 3.348 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)c(F)c1 9316307 YCWHDONBDNKAJP-SNVBAGLBSA-N 302.280 3.242 30 40 DGEB Cn1c(SCc2ccccc2C#N)nc2ccsc2c1=O 26101711 AYTZPNDJIKYWRS-UHFFFAOYSA-N 313.407 3.159 30 40 DGEB C=CCN(CC=C)C(=O)c1ccc(Cn2cc(Cl)cn2)cc1 27969717 YKQGOCJEQTYMPF-UHFFFAOYSA-N 315.804 3.399 30 40 DGEB Cc1nc(C2CC2)nc2sc(C(=O)N[C@H](C)CC#N)c(C)c12 64318234 AMINWYRMYNEKQW-MRVPVSSYSA-N 314.414 3.218 30 40 DGEB N#CCCCCN1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 66831217 HCFKMLATVWJEJB-UHFFFAOYSA-N 309.417 3.345 30 40 DGEB CC(C)(C)OC(=O)N1CCC(NCc2ccc(C#N)cc2)CC1 67801097 NKVCRRZNDRSVDX-UHFFFAOYSA-N 315.417 3.047 30 40 DGEB N#CCCCOc1cccnc1NC(=O)c1cc(F)cc(F)c1 69518272 NSPDNIFMIIHIBQ-UHFFFAOYSA-N 317.295 3.295 30 40 DGEB N#Cc1cnc2sc(I)cc2c1Cl 83749829 MDKJXFBGCCSYKK-UHFFFAOYSA-N 320.542 3.426 30 40 DGEB Cn1cccc1[C@@H]1CCCN1C(=S)Nc1ccccc1C#N 89756738 DFCKRVVDLODCPI-INIZCTEOSA-N 310.426 3.431 30 40 DGEB CCO[C@H](C)c1nc(CN(CCC#N)C2CCOCC2)cs1 96421158 FSBDFORYEJUZOO-CYBMUJFWSA-N 323.462 3.135 30 40 DGEB C[C@H](CNC(=O)c1cc(C#N)cn1C)c1nc2ccccc2s1 96469191 AMQSMYADCXSTTN-LLVKDONJSA-N 324.409 3.040 30 40 DGEB Cc1nnc(SCCOc2ccccc2C#N)c(C#N)c1C 97237183 OVNYSORGXCYQOU-UHFFFAOYSA-N 310.382 3.008 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC)c(C)c1 223494948 SVDDOCCCPXHPCE-UHFFFAOYSA-N 324.380 3.172 30 40 DGEB C=CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 224668947 GOWXNRBXUXUNMP-UHFFFAOYSA-N 312.394 3.134 30 40 DGEB N#Cc1cnccc1Oc1ccc(I)cc1 399345218 BHZVCXBRGVAYHA-UHFFFAOYSA-N 322.105 3.350 30 40 DGEB Cc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] 408590740 HRYQPEUOUSSZHP-CXUHLZMHSA-N 315.285 3.362 30 40 DGEB N#Cc1cccc(C(=O)NCc2cncc(-c3ccco3)c2)c1 575414315 ADPUOGHQRNJZEO-UHFFFAOYSA-N 303.321 3.143 30 40 DGEB N#CCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 145077 KJTWULBGOCBPDR-UHFFFAOYSA-N 301.758 3.302 30 40 DGEB Cc1ccc(-c2nc(C#N)c(N/N=C/c3cccnc3)o2)cc1 4859825 IXYRRKBAOOAMKS-RGVLZGJSSA-N 303.325 3.363 30 40 DGEB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 7005012 XZJMXFASVPPNAM-JKSUJKDBSA-N 322.408 3.463 30 40 DGEB Cc1ccccc1CN(C)[C@H](C)C(=O)Nc1ccc(C#N)cc1 7420817 ZWZRIFSCDWRHTH-OAHLLOKOSA-N 307.397 3.326 30 40 DGEB CCOc1ccc(OCCS/C(N)=N/C2CCCC2)cc1 7665049 JSBRAKZTQDMOBL-UHFFFAOYSA-N 308.447 3.455 30 40 DGEB N#CC1(NC(=O)COc2cccc(C(F)(F)F)c2)CCCC1 15355086 PPSPPLCRJRMFGW-UHFFFAOYSA-N 312.291 3.037 30 40 DGEB Cc1ccc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637360 SBTPGZODRBPCBG-BBRMVZONSA-N 302.337 3.026 30 40 DGEB C=CCOC(=O)c1sc(NC(=O)c2ccc(C)cc2)nc1C 27024935 AVOZNROIHVKWAY-UHFFFAOYSA-N 316.382 3.355 30 40 DGEB Cc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)c(C)n1CC#N 30539256 AFFBFBRLAGQROL-GOSISDBHSA-N 320.396 3.357 30 40 DGEB C[C@H](CN1CCOCC1)C(C#N)(c1ccccc1)c1ccccc1 31614135 LKXCOEFQNUYUQQ-GOSISDBHSA-N 320.436 3.465 30 40 DGEB in-vitro CCN(CCC(F)(F)F)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 58264439 WYJCMCSVCFKKBY-LLVKDONJSA-N 314.307 3.126 30 40 DGEB COCCN(C(=O)CSC(C)(C)C)c1ccc(C#N)cc1 72295969 HLOKNEQZQAHULZ-UHFFFAOYSA-N 306.431 3.069 30 40 DGEB CS(=O)(=O)/N=C(\O)C1(c2ccc(Cl)c(Cl)c2)CCC1 83987448 ICEOKCATRHBASP-UHFFFAOYSA-N 322.213 3.331 30 40 DGEB CN(CCC#N)C(=O)CCN1CCC[C@@H]1c1cccc(Cl)c1 92794405 DEBJFVROIQBANX-MRXNPFEDSA-N 319.836 3.239 30 40 DGEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3ccc(F)cc3)C2)C1 96048209 OVIFTAOZQXQKED-ROUUACIJSA-N 305.393 3.152 30 40 DGEB O=C1/C(=C/c2ccc(-n3ccnc3)cc2)Oc2cc(O)ccc21 96930467 YATFMVDZWBNPCC-MFOYZWKCSA-N 304.305 3.194 30 40 DGEB CCC(CC)S(=O)(=O)/N=C(\O)c1cc(C)cc(Cl)c1 97016260 YOSYIMPQLGMUMZ-UHFFFAOYSA-N 303.811 3.471 30 40 DGEB N#CCC(=O)NCc1ccc(-c2cccc(C(F)(F)F)c2)o1 97163962 OCOMWTLADMDOOA-UHFFFAOYSA-N 308.259 3.495 30 40 DGEB N#C[C@H](C(=O)NC1CCCC1)C(=O)c1csc2c1CCCC2 102389027 BLYXLDKINCITAZ-ZDUSSCGKSA-N 316.426 3.008 30 40 DGEB C=CCNC(=S)Nc1nc(C)c(Cl)cc1Br 223918142 MORNTRCBZAVZSR-UHFFFAOYSA-N 320.643 3.278 30 40 DGEB CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1 225887223 RYBVKGNXZRDOJH-NSHDSACASA-N 313.357 3.492 30 40 DGEB C#CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1 409079883 GUFIEMWFPFJGMZ-SSZFMOIBSA-N 303.317 3.043 30 40 DGEB COc1ccc2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 191236 VJXVBZJYHHVYAR-UHFFFAOYSA-N 309.350 3.429 30 40 DGEB CCOC(=O)[C@@H]1CCc2c(ccc3ccccc23)N1CCC#N 5012010 RELVLSDLYVEPNJ-SFHVURJKSA-N 308.381 3.438 30 40 DGEB C#CC(CC)(CC)NC(=S)Nc1ccc(OC)c(OC)c1 17031386 UPTDBCKISCOPSP-UHFFFAOYSA-N 306.431 3.182 30 40 DGEB CCCc1nn2c(N)c(C#N)cnc2c1-c1cccc(Cl)c1 20636019 ORGGONYKFNOWES-UHFFFAOYSA-N 311.776 3.456 30 40 DGEB Cc1nc2n(n1)[C@H](c1ccccc1C)C1=C(C[C@@H](C)CC1=O)N2 22608232 KRJDRJORGHUGGW-BMLIUANNSA-N 308.385 3.163 30 40 DGEB Cc1noc(CN(CCc2ccco2)Cc2cccc(C#N)c2)n1 48331436 VSFOXPLXHVROFZ-UHFFFAOYSA-N 322.368 3.088 30 40 DGEB C#COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC 59461464 UDJYMNWTEDGBAS-UHFFFAOYSA-N 304.301 3.127 30 40 DGEB N#Cc1cccc(OCc2ccoc2C(=O)NCc2ccco2)c1 69486491 ZXICAGPSOQNEKM-UHFFFAOYSA-N 322.320 3.253 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C/C(=O)c1ccc(O)cc1 104238802 MUIGZWIJOQWJAX-RIYZIHGNSA-N 314.728 3.176 30 40 DGEB N#Cc1c(Cc2cccc(F)c2)nn(Cc2ccccc2F)c1N 225841112 QPENADKZCPDOHH-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB COC(=O)c1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C 514019 PRFQPKOGIZXROE-UHFFFAOYSA-N 318.329 3.106 30 40 DGEB C=C(C)CN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21 1320633 FRDPPKPVGXPECQ-FQEVSTJZSA-N 321.376 3.070 30 40 DGEB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1C#N 7377541 VNCXNGBWGGYOJT-UHFFFAOYSA-N 314.410 3.158 30 40 DGEB C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc(C)c(F)c1 7634157 JZWBELHURHHRNC-NSHDSACASA-N 320.393 3.031 30 40 DGEB COc1cc(/C=N/Nc2cccc(Cl)n2)cc(OC)c1OC 13943662 UTRYJHSDWMVXKK-RQZCQDPDSA-N 321.764 3.207 30 40 DGEB COc1ccc(F)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1 23609414 UHSGZVIDEVWLRB-XBXARRHUSA-N 300.285 3.429 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](CCCO)c1ccccc1 77238143 CADIGDGZIQZCRE-INIZCTEOSA-N 311.341 3.392 30 40 DGEB N#C[C@H]1CCC[C@H]1Nc1ccc(Br)cc1[N+](=O)[O-] 78996739 AVFRTINFHUSBRX-PSASIEDQSA-N 310.151 3.461 30 40 DGEB Cn1cc(/C=C/C(=O)Nc2ccccc2SCCC#N)cn1 95953419 ISZLXRQDCPLUDL-BQYQJAHWSA-N 312.398 3.078 30 40 DGEB C=C(C)CN(CC)C(=O)NCc1cn(C)nc1-c1ccccc1 96008159 IJJVLGZRFHTSMA-UHFFFAOYSA-N 312.417 3.195 30 40 DGEB CO[C@@H](/C(O)=N/c1nc(-c2ccc(C)o2)n[nH]1)c1ccccc1 97049101 VSYILJVOHZJKST-CYBMUJFWSA-N 312.329 3.349 30 40 DGEB C=CCNC(=S)Nc1ncc(Br)c(C)c1Cl 223918828 SEANXHBJIUZSSX-UHFFFAOYSA-N 320.643 3.278 30 40 DGEB Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C#N)cc1 409098358 QAGFNKBOOWSKJU-KGENOOAVSA-N 305.381 3.454 30 40 DGEB C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 575625589 WSCUHXPGYUMQEX-DNRBAQKOSA-N 302.414 3.058 30 40 DGEB biogenic N#Cc1ccc(N2CCN(c3cncc4ccccc34)CC2)cc1 581891433 FEVYIKWTVSFIHU-UHFFFAOYSA-N 314.392 3.433 30 40 DGEB N#Cc1ccc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1 2657942 YCBBRFALZYQOHL-UHFFFAOYSA-N 312.678 3.440 30 40 DGEB COC(=O)c1sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C 4156165 HIXDZMAKARZQKM-AXFHLTTASA-N 318.398 3.090 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4214005 JYSKGJQTRZNVIX-OWLVHUDESA-N 316.441 3.016 30 40 DGEB biogenic,in-vitro Cc1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)cc2)c1C#N 4599696 AGWKUIKQHITOPE-UHFFFAOYSA-N 318.785 3.183 30 40 DGEB CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc(F)cc1 5556276 BKNVTIBOFNJBNQ-CYVLTUHYSA-N 301.317 3.450 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3C[C@@H]2C3(C)C)cc1 8637515 JSDMTKDFMICRRX-ZELHOUEFSA-N 306.431 3.085 30 40 DGEB N#C[C@@H](C(=O)c1ccc2c(c1)COC2)c1nc2ccccc2o1 50206460 SDJOAUDTOQPCHR-AWEZNQCLSA-N 304.305 3.348 30 40 DGEB COc1ccc(/N=C2/SCC(=O)N2Cc2ccccc2)cc1 57301992 RCTKGWCNMZIFQZ-ISLYRVAYSA-N 312.394 3.458 30 40 DGEB N#C[C@@H](NC(=O)C[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1 68457138 YIGDTSRTOVUYMK-GXFFZTMASA-N 313.184 3.243 30 40 DGEB CCn1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)c(C)n1 71784828 IYHDRAFUIWAQKI-CMDGGOBGSA-N 308.337 3.214 30 40 DGEB N#CCN(C(=O)c1ccc2[nH]c(=S)oc2c1)C1CCCC1 74680193 PEANBZXAQJGKRI-UHFFFAOYSA-N 301.371 3.399 30 40 DGEB Cc1ccc(F)c(NC(=O)CSc2ncccc2C#N)c1 96234373 TZOKERGOVWTXMU-UHFFFAOYSA-N 301.346 3.132 30 40 DGEB Cn1cc(C#N)cc1C(=O)N(Cc1ccco1)c1ccccc1 97227428 BHZBQXXXXAOTNG-UHFFFAOYSA-N 305.337 3.337 30 40 DGEB [N-]=[N+]=Nc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cn1 108518018 JILRYKCRMBRPEZ-UHFFFAOYSA-N 306.329 3.477 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 118936702 WKAFEMWJRKMDQQ-RJJDZPMJSA-N 314.469 3.364 30 40 DGEB C=CCOc1ccc(C(=O)NCCOc2ccccc2C)cc1 224638433 BLAMSSSKRIQSAE-UHFFFAOYSA-N 311.381 3.369 30 40 DGEB Cc1cc(Cl)ccc1/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225236794 WYFKIVWCSQXCJM-UHFFFAOYSA-N 305.725 3.010 30 40 DGEB CN(C)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 1433887 MOQNWJSCPYWTQR-HMMYKYKNSA-N 309.413 3.340 30 40 DGEB CNC(=S)N/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 6179200 NXARTOLDLYKZOZ-REZTVBANSA-N 311.769 3.167 30 40 DGEB CCN(CC)c1ncc(/C=N/Nc2ccccc2[N+](=O)[O-])s1 7814105 ITGXHTMWYMPSSS-MHWRWJLKSA-N 319.390 3.344 30 40 DGEB Cc1ccc(C[C@@H](C#N)Sc2nnc3cc(C)nc(C)n23)cc1 33032683 NXUCXDABYRGYNC-HNNXBMFYSA-N 323.425 3.277 30 40 DGEB N#Cc1ccc(CSCC(=O)[C@@H](C#N)c2ccccn2)cc1 49457934 OAWDHTXIRLECQD-HNNXBMFYSA-N 307.378 3.063 30 40 DGEB C[C@@H](C#N)CN(C)C(=O)c1cc(-c2cccc(Cl)c2)no1 69464072 JCDFDMMQJAORHU-JTQLQIEISA-N 303.749 3.227 30 40 DGEB N#C[C@@H](NC(=O)c1c[nH]c2ncccc12)c1cccc(Cl)c1 69776502 UZCIWRMMPFCLCQ-CQSZACIVSA-N 310.744 3.211 30 40 DGEB COCc1ccc(C(=O)N[C@](C)(C#N)C2CCCCC2)cc1 71908444 DMBRLXHZJXONGB-GOSISDBHSA-N 300.402 3.425 30 40 DGEB N#Cc1ccc(CNC(=O)N2C[C@@H]3CCCC[C@H]3C2)c(F)c1 95408909 GGHJIJRNWDVIAX-GJZGRUSLSA-N 301.365 3.029 30 40 DGEB O=[N+]([O-])c1ccc(-c2nc(/C=N/N3CCCCC3)cs2)o1 1567539 QUWXPAMGCZPVGI-RIYZIHGNSA-N 306.347 3.131 30 40 DGEB Cc1sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1C 2746141 VBTROLXKCPBIDX-UHFFFAOYSA-N 315.354 3.326 30 40 DGEB CC[C@]1(C)C=C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CC1 4273491 HGRJQWPZENFSJD-WECAROLCSA-N 306.431 3.396 30 40 DGEB N#Cc1c(Nc2ccccc2F)sc2c(O)cc(=O)[nH]c12 4945740 PUXDFXRKVUHZOX-UHFFFAOYSA-N 301.302 3.050 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(OC)c1 5400086 ZGOJJBQEAOMRNO-BJMVGYQFSA-N 312.321 3.298 30 40 DGEB biogenic C=CCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2C1=O 7914453 BDWHSVVIXREUPJ-UHFFFAOYSA-N 320.348 3.029 30 40 DGEB C=CCN(CC=C)C(=O)COC(=O)c1ccc2ccccc2c1 7986137 DWGVITWRUYJJGF-UHFFFAOYSA-N 309.365 3.197 30 40 DGEB C=CCn1cc(CN(C)Cc2cc(O)nc3ccccc23)c(C)n1 12188418 SFGSTIDQIBWMAV-UHFFFAOYSA-N 322.412 3.263 30 40 DGEB C=CCSc1nc2cc(-c3ccccc3)sc2c(=O)n1N 19797130 JGXBLSBCDNEYCE-UHFFFAOYSA-N 315.423 3.117 30 40 DGEB C#Cc1cccc(NC(=O)/C=C/c2cc(OC)ccc2OC)c1 25613946 YWRQSHGAUWBUEC-DHZHZOJOSA-N 307.349 3.337 30 40 DGEB O=[N+]([O-])c1cccc(/C=N\NC(=S)Nc2ccc(F)cc2)c1 33899799 KBCNKUGNYSBTIM-SXGWCWSVSA-N 318.333 3.054 30 40 DGEB COc1ccc(CC(=O)[C@H](C#N)c2nc3ccccc3o2)cc1F 58201808 FLVIYWQXADVOFP-LBPRGKRZSA-N 324.311 3.394 30 40 DGEB Cc1c(Cl)cccc1NC(=O)CCNc1ccc(C#N)cn1 69537942 XXWRBGHAACSGQE-UHFFFAOYSA-N 314.776 3.356 30 40 DGEB CO[C@](C)(C(=O)N[C@H](C)c1ccc(C#N)cc1)c1ccccc1 69698867 INXQIMWEDWAFRD-KUHUBIRLSA-N 308.381 3.297 30 40 DGEB COc1cccc(N2CC[C@H](CNCc3ccc(C#N)cc3)C2)c1 71924590 DRUQHVHTJXSHEL-GOSISDBHSA-N 321.424 3.183 30 40 DGEB CSc1ccc(C#N)cc1NC(=O)N(C)Cc1nccs1 95405905 XUCJMJOSGALMGH-UHFFFAOYSA-N 318.427 3.401 30 40 DGEB C/C(=N\Nc1ccccc1[N+](=O)[O-])C1C(=O)c2ccccc2C1=O 100003575 VJAJLPYDYOGCIY-VCHYOVAHSA-N 323.308 3.078 30 40 DGEB COc1ccccc1C1(CNc2ncccc2C#N)CCOCC1 57150082 DUHUHUXSEAXDAB-UHFFFAOYSA-N 323.396 3.122 30 40 DGEB CCCCCCCOc1ccc(C(=O)N[C@H](C)C(=O)O)cc1 2309518 FFHNDNYGFVSKNK-CYBMUJFWSA-N 307.390 3.239 30 40 DGEB Cc1cc(C(F)(F)F)c(C#N)c(SCCn2ccnc2)n1 95973605 GYTNSVUPMSBZLK-UHFFFAOYSA-N 312.320 3.269 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccnc(Sc3ccccn3)c2)[nH]1 89883942 UBQPAOXPHQIDTF-UHFFFAOYSA-N 321.365 3.080 30 40 DGEB CCOC(=O)c1ccccc1N/C(C)=C/C(=O)c1ccncc1 408734112 JUPDHRFSSLVRFC-OUKQBFOZSA-N 310.353 3.457 30 40 DGEB C#CCOC(=O)c1ccc(N[C@H]2CCCC[C@H]2C)c([N+](=O)[O-])c1 226289473 AIYWNGILWJQGIT-OCCSQVGLSA-N 316.357 3.375 30 40 DGEB C#CCOC(=O)c1cc([N+](=O)[O-])ccc1N[C@@H]1CCCC[C@@H]1C 226289575 LUSCCSDCSGCKDO-SWLSCSKDSA-N 316.357 3.375 30 40 DGEB COc1ccc(-c2c(C#N)c(Cl)nc3c2COCC3)cc1 96511104 AFIFIQDTNQOAAQ-UHFFFAOYSA-N 300.745 3.355 30 40 DGEB NC(=S)N/N=C/c1cc(C2CCCCC2)cc(Cl)c1O 5749144 NURMQPKHAQYMAM-CAOOACKPSA-N 311.838 3.260 30 40 DGEB Cc1nc(N)c(C#N)c(-c2ccc(Cl)c([N+](=O)[O-])c2)c1C 20328551 JLHGEPYRJKCATH-UHFFFAOYSA-N 302.721 3.381 30 40 DGEB COc1ccccc1/C=N/n1cnnc1SCc1ccccc1 147633 RMGPGMQVLSBWHM-YBFXNURJSA-N 324.409 3.461 30 40 DGEB N#CCSc1cn(CC(=O)N2CCCCC2)c2ccccc12 4272473 BHEXAQGYUOISPV-UHFFFAOYSA-N 313.426 3.269 30 40 DGEB C=CCNC(=O)C[C@H](C)CC(=O)Nc1ccc(C(C)C)cc1 4699900 ZINKHBWEHKBYGX-AWEZNQCLSA-N 302.418 3.467 30 40 DGEB COc1cccc(/C=N/NC(=S)Nc2ccccc2F)c1 6298512 GJYJXSLCLHYTME-LICLKQGHSA-N 303.362 3.155 30 40 DGEB CCCCCC[C@]1(C)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 8327636 ZDFDLNHPUACDSQ-SFHVURJKSA-N 313.401 3.339 30 40 DGEB Cc1cc2cc(C#N)c(NCCCNC(=O)C3CC3)nc2cc1C 35315815 YQGPUDOCSXSIEY-UHFFFAOYSA-N 322.412 3.052 30 40 DGEB C=CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 40162234 YCIUHAWNUZOHSP-UHFFFAOYSA-N 305.731 3.062 30 40 DGEB N#Cc1ccc(CNC2CCN(Cc3ccc(F)cc3)CC2)cc1 48749519 TXVASMKYMNSQIA-UHFFFAOYSA-N 323.415 3.452 30 40 DGEB CCn1cc(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)cn1 58230271 SDBBGKWDVFLADV-CMDGGOBGSA-N 306.369 3.044 30 40 DGEB COc1ccc(OC)c(CCC(=O)N[C@](C)(C#N)CC(C)C)c1 69658063 DLBAGKFEUSKEIT-SFHVURJKSA-N 318.417 3.081 30 40 DGEB COc1ccc(N/N=C(/C(C)=O)N2CCCc3ccccc32)cc1 100947146 IIAOZJATFGPBRG-VZCXRCSSSA-N 323.396 3.462 30 40 DGEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C#N)[C@@H]2c2cccc(F)c2)cc1 218606119 MSVCCZCMFJYKCP-ULQDDVLXSA-N 315.369 3.214 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245228245 LJOGKLAHLJHLSA-JLHDYFKBSA-N 312.413 3.266 30 40 DGEB Cc1c([C@H](C)N[C@@H]2C[C@H]3CC[C@H]2O3)cnn1-c1ccc(C#N)cc1 253370447 QZVRJSITRAKZRD-ZLKDORHNSA-N 322.412 3.023 30 40 DGEB C=C(C)CN(CC)C(=O)[C@H](C)N(C)CCCOc1ccccc1 71844476 ANJGUQFXVWANDN-KRWDZBQOSA-N 318.461 3.200 30 40 DGEB OC[C@@H]1CCCC[C@@H]1NCC#Cc1ccc(C(F)(F)F)cc1 95941250 ZQPOFNFRYLCGAM-HOCLYGCPSA-N 311.347 3.198 30 40 DGEB C[C@H](O)CCN(C)C(=O)c1ccccc1Oc1ccccc1C#N 97233187 NXNPRKCPJYQYLV-AWEZNQCLSA-N 324.380 3.193 30 40 DGEB CCC(CC)C(=O)[C@@H](C#N)C(=O)c1ccc(OC)c(OC)c1 100684481 UPEOHIAYUJBVCV-CYBMUJFWSA-N 303.358 3.032 30 40 DGEB N#C[C@@H](C(=O)/C=C/c1cccc(Cl)c1)C(=O)N1CCCCC1 103502471 HNJMJXIFEQJYFL-KIUWMYQTSA-N 316.788 3.075 30 40 DGEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccco3)C2=O)s1 107870724 NBJCRTZWHJLDBK-WPMAYMIXSA-N 305.384 3.111 30 40 DGEB C=CCNC(=S)Nc1ccc(N2CCc3ccccc3C2)nc1 223920135 VFKRWGUZMJYPMI-UHFFFAOYSA-N 324.453 3.117 30 40 DGEB CC(C)c1noc(CN2CCC(C#N)(c3ccccc3)CC2)n1 1849545492 MQZVSNPPCRGHDE-UHFFFAOYSA-N 310.401 3.250 30 40 DGEB COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N 479905 FKHYAIKLIUUGMD-VQHVLOKHSA-N 309.321 3.244 30 40 DGEB COC(=O)CCC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1 1613787 IUKIOKOUHRZABU-SECBINFHSA-N 300.141 3.123 30 40 DGEB Cc1nn(C)c(C(=O)Nc2sc(C)c(C)c2C#N)c1Cl 2755685 WEQOGMZAKHFDPP-UHFFFAOYSA-N 308.794 3.184 30 40 DGEB C=CCn1nnnc1NCc1ccc(-c2cccc(Cl)c2)o1 6856448 HPRSHGAAUPKCAT-UHFFFAOYSA-N 315.764 3.385 30 40 DGEB N#Cc1cccc(NC(=O)c2cnn(Cc3ccccc3)c2)c1 14797738 RYOKHUANEABKJT-UHFFFAOYSA-N 302.337 3.055 30 40 DGEB O=[N+]([O-])c1ccc(Cl)cc1/C=N\N=C/c1ccccc1O 16919849 GAWDDXXURLKERJ-JCDHFMOQSA-N 303.705 3.407 30 40 DGEB CCCc1ccc(S(=O)(=O)N/N=C2\CCCC[C@@H]2C)cc1 17031848 FUWPITMIKCAKNB-CMTMBAJVSA-N 308.447 3.484 30 40 DGEB COc1cc(NC(=O)Nc2cccc(C#N)c2)ccc1NC(C)=O 48356310 FNQQHCBAXPZUGA-UHFFFAOYSA-N 324.340 3.169 30 40 DGEB Cc1ccccc1/C=C/C(=O)c1cccc(NS(C)(=O)=O)c1 58180660 ZYIWERXIUUAWLG-ZHACJKMWSA-N 315.394 3.263 30 40 DGEB C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3)oc12 73641982 BBQRTZMKVQLZRX-UHFFFAOYSA-N 322.276 3.193 30 40 DGEB C#CCCOc1ccc(CN2CCC(c3ccnn3C)CC2)cc1 92810456 XMMKDNRZIUFFPP-UHFFFAOYSA-N 323.440 3.202 30 40 DGEB N#Cc1cc(N2CC[C@](O)(C(F)(F)F)C2)ccc1C(F)(F)F 97379157 VZEKIWFIBRZYCN-LLVKDONJSA-N 324.224 3.081 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(CC)OCC)c(C#N)c1 225817400 QGZXDQLFFCARTD-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB N#Cc1c(OCc2ccccc2)nn(Cc2ccccc2F)c1N 225841208 NPEJTPWGDHNUBS-UHFFFAOYSA-N 322.343 3.103 30 40 DGEB N#Cc1ccc(N2CCC[C@H](c3c[nH]c4ncccc34)C2)nc1 585132727 PPTXZRZVGUTGOR-AWEZNQCLSA-N 303.369 3.214 30 40 DGEB CCOc1cccc(NC(=O)[C@H](C#N)Cc2cccs2)c1 419761 OVVWWKGZJSDZQH-LBPRGKRZSA-N 300.383 3.468 30 40 DGEB C=CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S 1505802 WCAVWFSEIUYUFQ-UKTHLTGXSA-N 321.423 3.091 30 40 DGEB C=CCOC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12 2194957 TZGXQQADULLSSK-UHFFFAOYSA-N 324.384 3.166 30 40 DGEB COc1cc(/C=N/NC(C)(C)C)ccc1OC(=O)c1ccco1 3255005 BUSIKBIHDSQTGA-WOJGMQOQSA-N 316.357 3.229 30 40 DGEB CC1=C2C=C[C@@]3(C)C[C@@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4759971 CHXMDDINELXENP-OFOBQULTSA-N 316.441 3.016 30 40 DGEB C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F 5119865 HRBNRYAYRGUGDR-VXLYETTFSA-N 311.401 3.486 30 40 DGEB O=C(/C=C/c1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1 7325141 UXZGSUFOJJBMLD-LFYBBSHMSA-N 307.349 3.415 30 40 DGEB N#CCCSc1nc2ccsc2c(=O)n1-c1ccccc1 8884434 GCRYIPSFBRWUNE-UHFFFAOYSA-N 313.407 3.453 30 40 DGEB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C#N)cc1 22259035 WLLYOMSQMWTXHK-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB C#CCN(Cc1ccc(C)cc1)C(=O)Nc1ccc2c(c1)OCO2 58145017 FEZZMSANONRRQG-UHFFFAOYSA-N 322.364 3.391 30 40 DGEB N/C(=N/OCCCOc1ccccc1)c1ccc(F)c(F)c1 65205476 WTPGVVZBGBAUEZ-UHFFFAOYSA-N 306.312 3.071 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1 76758568 WSLVBTZQLFGVCY-NXEZZACHSA-N 308.186 3.013 30 40 DGEB Cc1nc([C@H]2CCCCCN2C(=O)c2cccc(C#N)c2)no1 96001178 SAQIKIMKASPMKV-OAHLLOKOSA-N 310.357 3.007 30 40 DGEB N#Cc1ccc(C(F)(F)F)c(N2CCC[C@H](n3cncn3)C2)c1 124051961 YTYBIDJAIWYBEI-LBPRGKRZSA-N 321.306 3.010 30 40 DGEB Cc1cnn(-c2ccc(N/C(O)=N/CC(F)(F)F)cc2F)c1 330032282 LEJBFUGUKIMPTP-UHFFFAOYSA-N 316.258 3.208 30 40 DGEB Oc1ccccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409032550 JWLNWMRISZQZDL-DVZOWYKESA-N 304.165 3.106 30 40 DGEB CSC(=S)N/N=C(/Cc1ccccc1)c1ccccn1 6425099 WNHXHBIYTAKJSE-VKAVYKQESA-N 301.440 3.266 30 40 DGEB Cc1ccc(NC(=O)CSc2ncccc2C#N)c(F)c1 7051768 CZAJHDAMHMMOEG-UHFFFAOYSA-N 301.346 3.132 30 40 DGEB C=CCn1c(S[C@H]2CCCC2=O)nnc1-c1ccc(F)cc1 8345123 BWIJXEJTXXABIW-AWEZNQCLSA-N 317.389 3.484 30 40 DGEB C=CCN(CC(F)(F)F)C(=O)c1ccc2nc(C)c(C)nc2c1 58290165 DKBBPJHOIPDBOZ-UHFFFAOYSA-N 323.318 3.437 30 40 DGEB COc1cccc(-c2noc(CNc3cccc(C#N)c3)n2)c1 65594914 NTKJQXQDLYHOGQ-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB N#Cc1ccccc1CN1CCC[C@@H](c2noc(C3CC3)n2)C1 72299910 FAVCDOPRLGDZQD-MRXNPFEDSA-N 308.385 3.198 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)O[C@H]2CCCC[C@H]2C#N)cc1 78612049 VXIWUYPEQAYLJS-RBGUKISJSA-N 312.369 3.284 30 40 DGEB C=C(C)[C@H](COC(C)=O)c1c(OC)ccc2ccc(=O)oc12 85945712 KJRYZFDEVYMOEY-ZDUSSCGKSA-N 302.326 3.024 30 40 DGEB biogenic C=C(C)CN1CCC(N[C@H](C)Cc2ccccc2OC)CC1 95422050 BAYPAWVEHVFSGO-MRXNPFEDSA-N 302.462 3.256 30 40 DGEB N#Cc1c(-c2ccccc2)nc(N2CCCCC2)c(C#N)c1N 96336631 BHTQTYJKPMELHB-UHFFFAOYSA-N 303.369 3.064 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)C[C@H]2C=CCC2)cc1N(C)C 96475755 FCWFBQBJHOXHGT-ZDUSSCGKSA-N 322.430 3.063 30 40 DGEB COc1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1 252429316 BXIQSSYWDJBGQJ-UHFFFAOYSA-N 310.382 3.125 30 40 DGEB CCN(CC)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)o1 408913422 UIWNTBOBXUCMBJ-WJDWOHSUSA-N 302.334 3.480 30 40 DGEB CN(C)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 4363292 LYBPHTQUCSNMPR-UHFFFAOYSA-N 322.320 3.123 30 40 DGEB O=C(O)C(C(=O)[C@H]1C[C@H]1c1ccccc1)=C1SCCS1 6940026 ZHNGWBFWEMYEET-QWRGUYRKSA-N 306.408 3.135 30 40 DGEB O=C1C(=Cc2cnn(Cc3ccccc3)c2)C(=O)c2ccccc21 9762265 HWKAKMPXCNOSHL-UHFFFAOYSA-N 314.344 3.394 30 40 DGEB N#CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 14069412 NPVMAGMFGIEYHA-UHFFFAOYSA-N 323.950 3.420 30 40 DGEB C#Cc1cccc(NC(=O)c2cncc(Br)c2)c1 15554351 NDZFVGWSWPNUNF-UHFFFAOYSA-N 301.143 3.078 30 40 DGEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl 20637843 MOXLFOCOCUNNGM-ABAIWWIYSA-N 322.755 3.371 30 40 DGEB C=CCCC(=O)N(C)C1CCN(c2ncnc3ccccc23)CC1 69917937 ZNVBLPQOWHIJPY-UHFFFAOYSA-N 324.428 3.023 30 40 DGEB COc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)cc1OC 225960587 PMHSVZHMYDODNL-SFHVURJKSA-N 310.353 3.124 30 40 DGEB C=CCN(CCc1ccccc1)C(=O)c1snc(O)c1Cl 252498978 RSBRBHPNTLRLQU-UHFFFAOYSA-N 322.817 3.373 30 40 DGEB O=C(Oc1ccc(/C=N/O)cc1)c1ccccc1Br 318513 JEMUPBOCTJUVCJ-CXUHLZMHSA-N 320.142 3.476 30 40 DGEB CNc1ncc(C(=O)C/C=N/OCc2ccccc2F)s1 5353891 BXQGHEWXOLLFSS-CNHKJKLMSA-N 307.350 3.099 30 40 DGEB CC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 5419489 FGHNABQANVAGOI-IUXPMGMMSA-N 312.296 3.410 30 40 DGEB biogenic O=C1/C(=C/c2ccc(N3CCOCC3)cc2)COc2ccccc21 6831633 NINYVRHYEAQEFW-DTQAZKPQSA-N 321.376 3.182 30 40 DGEB Cc1ccc(C[C@H](C#N)Sc2nnc3cc(C)nc(C)n23)cc1 33032681 NXUCXDABYRGYNC-OAHLLOKOSA-N 323.425 3.277 30 40 DGEB N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)c1ccccc1 41154524 ZQNJLIAQBZRPJP-UHFFFAOYSA-N 310.334 3.046 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(OC)cc2)cc1 49922146 SMTXUHJWBIBRMN-AWEZNQCLSA-N 310.353 3.025 30 40 DGEB C=CCOc1cccc(NC(=O)COc2ccccc2F)c1 55723875 HPSJEZHRRKZTCO-UHFFFAOYSA-N 301.317 3.408 30 40 DGEB N#Cc1cccnc1N1CCC[C@H]1c1cccc2c1OCCO2 66818735 JUGKDEWXUZBCIV-HNNXBMFYSA-N 307.353 3.066 30 40 DGEB C#CCN(C(=O)Nc1cccnc1OC)[C@@H]1CCc2ccccc21 83915390 WJGYDGWHMJKDAJ-QGZVFWFLSA-N 321.380 3.245 30 40 DGEB COc1ccc([C@@H](C#N)NC(=O)[C@@H](C)c2ccccc2)c(OC)c1 97097146 ZOYLGBRQXCVNHM-SUMWQHHRSA-N 324.380 3.188 30 40 DGEB C[C@H]1CN(Cc2ccccn2)CC[C@H]1Nc1cccc(F)c1C#N 106930618 MWTRZQPDQLFVPO-KBXCAEBGSA-N 324.403 3.415 30 40 DGEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)cc1C 225885746 UJAPVAFWWWHYPJ-UHFFFAOYSA-N 321.384 3.133 30 40 DGEB CC(C)NC(=O)Nc1ccccc1NC(=O)c1ccc(C#N)cc1 47375344 OZJQIWQHUNIJCE-UHFFFAOYSA-N 322.368 3.340 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2)o1 3253390 YWUZBXSWVATQJY-VGOFMYFVSA-N 324.749 3.162 30 40 DGEB O=S(=O)(/N=C(\O)CC1=CCCCC1)c1cncc(Cl)c1 95440725 AXXXDCZRYACPDB-UHFFFAOYSA-N 314.794 3.271 30 40 DGEB CC(C)=CCOc1cccc(C(=O)N[C@@]2(C#N)CCSC2)c1 76041420 QZZZZDWQKYXNQK-QGZVFWFLSA-N 316.426 3.161 30 40 DGEB C[C@H]1CCN(C)c2ccccc2N1C(=O)c1cccc(C#N)c1 76023113 FVHQIOFGBXMWMB-AWEZNQCLSA-N 305.381 3.433 30 40 DGEB CCSc1nnc(C)n1/N=C/c1ccc(OC(F)F)cc1 36611474 LZWJYMBFBOBWQA-LZYBPNLTSA-N 312.345 3.182 30 40 DGEB N#Cc1ccc(OCc2cnn(-c3ccccc3)n2)c(Cl)c1 48340991 RQLYKDXMTJMYET-UHFFFAOYSA-N 310.744 3.371 30 40 DGEB CC(=O)Nc1ccc(F)c(NCc2cc(C#N)ccc2F)c1 96453310 YRINWRZEVCTDMC-UHFFFAOYSA-N 301.296 3.407 30 40 DGEB C=CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1 57263060 MFEHMYUICSHNDY-UHFFFAOYSA-N 304.365 3.355 30 40 DGEB O=C(NCc1ccccn1)c1ccc(C#Cc2ccccc2)cc1 11149000 SFLBVNSNIULKFI-UHFFFAOYSA-N 312.372 3.411 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)cc1OC 9322710 MWFGSZPBMOJLTQ-GOSISDBHSA-N 324.380 3.456 30 40 DGEB C[C@H](NC(=O)CSc1ncccc1C#N)c1ccc(F)cc1 8744742 JCADPKOUXMIJAC-NSHDSACASA-N 315.373 3.062 30 40 DGEB CO[C@@H](C)c1nc(CSc2nnc(C)c(C)c2C#N)cs1 97080586 XXCIGAJSJWBNHK-JTQLQIEISA-N 320.443 3.421 30 40 DGEB CCOCC(=O)OCC#Cc1ccc(Oc2ccccc2)cc1 95979717 OYROVILDXPMJEK-UHFFFAOYSA-N 310.349 3.410 30 40 DGEB N#Cc1ccc(N2CCC(c3nc(C(F)(F)F)c[nH]3)CC2)nc1 76064007 UQGBDYHHYSEGMV-UHFFFAOYSA-N 321.306 3.079 30 40 DGEB C=CCN(c1ccc(F)c(F)c1)S(=O)(=O)c1cccs1 225138139 GDBDOJRMKYVKEM-UHFFFAOYSA-N 315.366 3.408 30 40 DGEB Cc1cccc(Cn2nc(Cc3cccc(F)c3)c(C#N)c2N)c1 225845090 AHDGLBRVMRJYRI-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CCCCCCCNC(=O)CCC(=O)NCCc1ccccc1 98045235 ODPHUNMIQJFAQN-UHFFFAOYSA-N 318.461 3.212 30 40 DGEB Cc1c(C(=O)N[C@H]2c3ccccc3CC[C@H]2C)cnn1CCC#N 585131499 XMJDWUICGUDMDF-FZKQIMNGSA-N 322.412 3.159 30 40 DGEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccsc2)cc1 64307932 AKUXJPVHXGVBLN-FARCUNLSSA-N 307.396 3.016 30 40 DGEB N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCCC2 5725567 DBOFZEABJUMFSR-UHFFFAOYSA-N 320.414 3.472 30 40 DGEB COc1cc(/C=C/C(=O)c2cccs2)c(OC)c2c1OCO2 15106080 OCFOHMAZMDECES-AATRIKPKSA-N 318.350 3.390 30 40 DGEB CC/N=C1\S/C(=C/c2cn(C)c3ccccc23)C(=O)N1CC 5520157 DVAHDRBSNLHDOQ-RUCSPORFSA-N 313.426 3.490 30 40 DGEB C[C@]12CC[C@H](O)CC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2049238360 KPRGOTLNGIBVFL-XDSXXOEBSA-N 302.414 3.058 30 40 DGEB C=CCn1c([C@H]2CC(=O)N(Cc3ccco3)C2)nc2ccccc21 7543200 VPTGNVPCWHFVOL-AWEZNQCLSA-N 321.380 3.331 30 40 DGEB COc1cccc(/N=C/c2cc(OC)c(OC)c(OC)c2)c1 72509 OWNSQEXUMSVPCP-WOJGMQOQSA-N 301.342 3.472 30 40 DGEB COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1=CC2=O 1609707 YOSXOPHJNATZRK-QZTJIDSGSA-N 300.354 3.350 30 40 DGEB CCc1nc(NCCN(CC)CC)c(C#N)c2c1CCCC2 3628083 XUHWAPIHJSDBJK-UHFFFAOYSA-N 300.450 3.148 30 40 DGEB N#CCc1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 8127077 KCIVRWCTPFJUBG-UHFFFAOYSA-N 316.364 3.250 30 40 DGEB N#Cc1ccccc1OCC(=O)N1CCC[C@H]1c1ccccc1 9895319 JJTAOSDVWQLAIT-KRWDZBQOSA-N 306.365 3.301 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2/CCc3ccccc32)c([N+](=O)[O-])c1 17001904 NQCDWRIWARFUKB-SSZFMOIBSA-N 312.285 3.265 30 40 DGEB CCOc1ccc(-c2nnc(/N=C(\O)C(F)(F)F)o2)cc1 20496037 IHHLFJDKFXSWIE-UHFFFAOYSA-N 301.224 3.286 30 40 DGEB Cc1cc(C2=NN/C(=N\c3ccccc3F)SC2)c(C)[nH]1 23622515 JETVKLMTNAKHPN-UHFFFAOYSA-N 302.378 3.499 30 40 DGEB N#Cc1ccc(CC(=O)Nc2ccnn2C2CCCCC2)cc1 58392996 GEKBDCJWCWDNLX-UHFFFAOYSA-N 308.385 3.441 30 40 DGEB CCCS(=O)(=O)/N=C(O)/C=C/c1cnc(C(C)(C)C)s1 96442338 NQEAPTOFBLMIHE-VOTSOKGWSA-N 316.448 3.150 30 40 DGEB CN(C)c1cccc(C(=O)[C@@H](C#N)c2cnc3ccccc3n2)c1 330031774 DBRNUHDGHYQLIF-HNNXBMFYSA-N 316.364 3.186 30 40 DGEB CCCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC 408939397 MJPUKAYBVWVJEY-IZZDOVSWSA-N 309.749 3.454 30 40 DGEB C=CCc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(OC)c1O 409088964 MKIIQCIPMSSBMI-UKTHLTGXSA-N 319.382 3.186 30 40 DGEB C#C[C@@H]1CCCN(C(=O)Cc2c[nH]c3cccc(Cl)c23)C1 521396743 INMSDVCCINHZAJ-GFCCVEGCSA-N 300.789 3.236 30 40 DGEB CSc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)ccn1 97048954 JYXVBYBKLGJUKX-NSHDSACASA-N 308.366 3.170 30 40 DGEB COc1cc(C#N)ccc1Cn1c([C@@H](C)O)nc2ccccc21 97082419 ZVVDKNONIMPHLD-GFCCVEGCSA-N 307.353 3.018 30 40 DGEB COc1ccc(C(=O)/C=C\c2ccc(OC)c(OC)c2)c(O)c1 17376895 SKTAHPCCLORHHM-YWEYNIOJSA-N 314.337 3.314 30 40 DGEB O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(O)n[nH]c1N2 18195510 WVPMAQUETDNBPF-GFCCVEGCSA-N 315.760 3.333 30 40 DGEB N#Cc1ccc(COC(=O)Cc2noc3ccccc23)c(F)c1 29894476 LIPAYYALBHTXNV-UHFFFAOYSA-N 310.284 3.124 30 40 DGEB C#CCOC(=O)c1ccc2oc(-c3ccc(OC)cc3)nc2c1 216794569 KTXBANGUARPTLW-UHFFFAOYSA-N 307.305 3.293 30 40 DGEB CO[C@@H](c1ccc(Cl)cc1)[C@H](C)Nc1nccnc1C#N 96412904 LJABHAAWRRLEMT-IINYFYTJSA-N 302.765 3.190 30 40 DGEB C/C(=N/OC(=O)COc1ccc(Cl)cc1)c1ccncc1 12362223 HYXVECRBVUJDSQ-WQRHYEAKSA-N 304.733 3.081 30 40 DGEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O 19848184 LESHKYOXMGUUAJ-UHFFFAOYSA-N 309.369 3.186 30 40 DGEB S=C(NCCc1ccccc1)N/N=C/c1ccccc1Cl 72352 QUKYFVRLDWWACA-XDHOZWIPSA-N 317.845 3.381 30 40 DGEB O=C1N[C@@H](c2ccc(Cl)cc2)C(C(=O)c2cccs2)=C1O 1443344 CWNDWCZBHBFXNT-LBPRGKRZSA-N 319.769 3.267 30 40 DGEB COCCn1c(C)cc(/C=N/Nc2nc3ccccc3[nH]2)c1C 9885266 CJQNWEICUDLQSW-WOJGMQOQSA-N 311.389 3.074 30 40 DGEB CC(C)/N=c1/sc(-c2ccccc2)c(C#N)c(=O)n1C(C)C 17108297 VIAHYDZVPIIMSJ-HTXNQAPBSA-N 313.426 3.338 30 40 DGEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Cl)c(Cl)c2)S1 18255072 AMDLSARQEFZWIX-YHYXMXQVSA-N 315.181 3.100 30 40 DGEB Cc1csc([C@@H](C#N)C(=O)COCc2ccccc2Cl)n1 48788870 UQXWCWGDIVVYIH-LBPRGKRZSA-N 320.801 3.498 30 40 DGEB C[C@H](CC(=O)[C@H](C#N)c1nc2ncccc2[nH]1)c1ccccc1F 71915990 OZZJALQPVNBGEC-YPMHNXCESA-N 322.343 3.467 30 40 DGEB C#C[C@H](Cc1ccccc1)OC(=O)c1ccc(C)c([N+](=O)[O-])c1 95444243 QDQGGMBPZANHDL-MRXNPFEDSA-N 309.321 3.305 30 40 DGEB C[S@](=O)Cc1cccc(NCc2cc(F)ccc2C#N)c1 95990853 BOSLREHWHALVBH-OAQYLSRUSA-N 302.374 3.188 30 40 DGEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1csc(C)n1)C2 96039607 PVCLIQFSKOWKLJ-DLBZAZTESA-N 322.474 3.025 30 40 DGEB Cc1ccc(Cn2nc(Cc3ccccc3)c(C#N)c2N)cc1 225845844 QLZGGCDKYZILMV-UHFFFAOYSA-N 302.381 3.285 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cccc(C#N)c2)C1 228911144 GUGYNLAXZYFMOG-CQSZACIVSA-N 301.390 3.052 30 40 DGEB COc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)c(OC)c1 43602 ZGPRRHJQIBGDNF-XNTDXEJSSA-N 309.321 3.048 30 40 DGEB CCn1c(S[C@H](C)C#N)nc2sc3c(c2c1=O)CCCC3 3411041 RNWUWZRMMCEOPZ-SECBINFHSA-N 319.455 3.361 30 40 DGEB CN1C(=O)c2ccc(/N=C/c3cc(Cl)ccc3O)cc2C1=O 12975545 AVHCKNGKVNWMOT-QGMBQPNBSA-N 314.728 3.022 30 40 DGEB COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc1 14726226 YROJPKUFDFWHAO-VMPITWQZSA-N 300.310 3.011 30 40 DGEB biogenic,in-vitro CCc1cc2c(NCCNc3ncccc3C#N)ncnc2s1 52189524 KSYFUIVXHXILMB-UHFFFAOYSA-N 324.413 3.044 30 40 DGEB CCOc1ccc(C#N)cc1NC(=O)c1c(C)nn(CC)c1C 71882705 RRRDFQDMVMSJFH-UHFFFAOYSA-N 312.373 3.043 30 40 DGEB Cc1ccc([C@@H]2OCCC[C@@H]2CNc2nccnc2C#N)cc1 78678007 FORDXUGXDOYJIL-WBVHZDCISA-N 308.385 3.237 30 40 DGEB CCN(CCNc1nnc(C)c(C)c1C#N)c1ccccc1C 84774779 NKUSURJPELOBLY-UHFFFAOYSA-N 309.417 3.212 30 40 DGEB C=C(C)CN1C(=O)C[C@@](C)(c2ccc(Br)cc2)C1=O 89508423 BDXOBUKEDIAFSF-HNNXBMFYSA-N 322.202 3.042 30 40 DGEB CN(C)/C=C\C(=O)c1nc2ccccc2n1Cc1ccc(F)cc1 100258052 OXWQBTLDHXAUQX-QXMHVHEDSA-N 323.371 3.482 30 40 DGEB CCCCCCCNC(=O)CCC(=O)NCc1ccc(F)cc1 199422993 RWWYAQKIKSWORH-UHFFFAOYSA-N 322.424 3.309 30 40 DGEB CCOC(C)(C)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225815670 CRYOYRQLRVCLJQ-LBPRGKRZSA-N 304.390 3.489 30 40 DGEB CCCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N 225830676 KVCXDXFBYGEHDU-UHFFFAOYSA-N 319.206 3.100 30 40 DGEB CC1(C)OB(c2c(-c3ccccc3)nn3c2CCCC3)OC1(C)C 382739266 CJHDOCITULKGBM-UHFFFAOYSA-N 324.233 3.186 30 40 DGEB COc1cc2c(cc1/C=N/c1ccc(C)c([N+](=O)[O-])c1)OCO2 409098715 JKYCORYDBUXRCL-CAOOACKPSA-N 314.297 3.391 30 40 DGEB C=CCN(CC(F)(F)F)C(=O)c1ccc(OCC)c(OC)c1 58344117 VUEVYXFFXNUUMB-UHFFFAOYSA-N 317.307 3.284 30 40 DGEB N#CC1(NC(=O)c2cc(Br)ccc2Cl)CCC1 38068432 GVAPNVUTINQAOH-UHFFFAOYSA-N 313.582 3.279 30 40 DGEB CC1=NN(c2ccc(C)cc2)C(=O)/C1=N\Nc1ccccc1C#N 13941746 GXXCTPUYKMGQEF-FXBPSFAMSA-N 317.352 3.057 30 40 DGEB Cc1c(C#N)c(NC(=O)CN2CCCC2)n(-c2ccccc2)c1C 8728791 ZFIFYMGLMGNFFM-UHFFFAOYSA-N 322.412 3.000 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCc1cccc(C)c1 408707003 HNMFERWDCAYOJW-UHFFFAOYSA-N 318.461 3.478 30 40 DGEB C=CCN1C(=O)N/C(=C/c2cccn2-c2cccc(C)c2C)C1=O 409132770 LQPGXFZVDDAQMJ-FOWTUZBSSA-N 321.380 3.173 30 40 DGEB N#Cc1cc(N)c(N2CCCC2)n1Cc1ccc(Cl)cc1 225864820 IQDTUTOAWIFXLL-UHFFFAOYSA-N 300.793 3.244 30 40 DGEB N#Cc1c(Cc2ccccc2)nn(Cc2ccc(F)cc2)c1N 225842566 ZCKHFZLLMSJGPZ-UHFFFAOYSA-N 306.344 3.115 30 40 DGEB CCN(CC)[P+](C)(c1nc2ccccc2n1C)N(CC)CC 5072604 IATZFHVQCOGYGR-UHFFFAOYSA-N 321.429 3.360 30 40 DGEB CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2cc(C#N)cs2)C1 154907448 PLUVUWYHUURRKQ-CYBMUJFWSA-N 321.446 3.109 30 40 DGEB CCOC(=O)[C@@H](C)Sc1nc2ccc(OC)cc2cc1C#N 422033 XQTRTRQDYJEYHN-SNVBAGLBSA-N 316.382 3.159 30 40 DGEB Cc1nc(N(C)CCC#N)c2c3c(sc2n1)C[C@@H](C)CC3 3298886 QRLPQEYSYBQXJX-JTQLQIEISA-N 300.431 3.474 30 40 DGEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc3ccccc23)C(=O)O1 3543683 IDZYJCUSNBFVSQ-BBVFFXRHSA-N 306.317 3.068 30 40 DGEB C=CCSc1nnc(NC(=O)c2cccc(N(C)C)c2)s1 7594414 JPCLHCPKRYPWHO-UHFFFAOYSA-N 320.443 3.135 30 40 DGEB CCCc1cc(=O)[nH]c(SCc2cc(C#N)ccc2F)n1 11220197 LDIHVSKTYSGJDL-UHFFFAOYSA-N 303.362 3.025 30 40 DGEB N#Cc1ccc(NCC(=O)N[C@@H]2CCCc3ccccc32)cc1 12732223 GEDVPVWCDQZNCA-GOSISDBHSA-N 305.381 3.164 30 40 DGEB CC(C)c1nn2c(N)c(C#N)nnc2c1-c1cccc(Cl)c1 20636179 IMODBGNIDCLGSE-UHFFFAOYSA-N 312.764 3.022 30 40 DGEB CCCc1nc(C#N)c(NCCc2ccc(OC)c(OC)c2)o1 26779516 WPEPIVHHGJAJOH-UHFFFAOYSA-N 315.373 3.171 30 40 DGEB CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccco2)N(C)C)o1 27664465 HHIIDELHROYNGI-ZDUSSCGKSA-N 302.378 3.053 30 40 DGEB O=C1/C(=C\c2ccccc2)[C@H](N2CCOCC2)c2ccccc21 31672993 DYAVLDWRFNTCKU-GDLUXTLDSA-N 305.377 3.340 30 40 DGEB CC[C@H](C)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 46933505 YUUTXTLYPZNNLB-VIFPVBQESA-N 300.280 3.484 30 40 DGEB C=CCn1c(SCc2cnn(C)c2)nnc1-c1cccs1 95420976 OTBWLUVXKXQOGQ-UHFFFAOYSA-N 317.443 3.218 30 40 DGEB COCCC1(C(=O)N(C)Cc2ccc(C#N)cc2)CCCC1 96471746 QIQRSNCLHOKIGI-UHFFFAOYSA-N 300.402 3.114 30 40 DGEB CN(C)c1ncc(N=C(O)[C@]2(C)CCc3ccccc3C2)cn1 328658151 QNUIAECFWHLDIH-GOSISDBHSA-N 310.401 3.326 30 40 DGEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OC 408910881 LSUMBVYHSYRCHJ-BOPFTXTBSA-N 315.329 3.448 30 40 DGEB CCOc1cccc(/N=C\c2ccc(N3CCOCC3)o2)c1 409013916 OMCSQDNPFIAICV-AQTBWJFISA-N 300.358 3.266 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C/c2cccn2-c2ccccc2)nc1 4083817 AQMVXDKCKLFNEC-LDADJPATSA-N 307.313 3.227 30 40 DGEB C=CCn1c(-c2sc(NC(=O)C(C)C)nc2C)n[nH]c1=S 12982881 GFIHWZVEONUKOA-UHFFFAOYSA-N 323.447 3.153 30 40 DGEB Cc1nc(NCc2ccc(F)cc2)c(C#N)c(C)c1[N+](=O)[O-] 20792411 LDVQZUADKNOEIO-UHFFFAOYSA-N 300.293 3.230 30 40 DGEB COc1ccc(-c2cs/c(=N/N=C3CCCCC3)n2N)cc1 33702265 ZIVGKDNSJIGPNS-KNTRCKAVSA-N 316.430 3.160 30 40 DGEB COC(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3o2)c1 58267806 NGGBAJLSHMMUFZ-ZDUSSCGKSA-N 320.304 3.104 30 40 DGEB CC(C)C(=O)NC[C@H]1CCCN(c2ccc(Cl)cc2C#N)C1 69632605 XHKFIKXBCUEKAP-CYBMUJFWSA-N 319.836 3.200 30 40 DGEB CCn1ncc(/C=C/C(=O)c2cc3ccccc3oc2=O)c1C 71784835 RVFIEFTYIHYUDO-CMDGGOBGSA-N 308.337 3.214 30 40 DGEB N#Cc1ccc(S(=O)(=O)CCSc2cccs2)cc1 96450935 FUKKIMFYJQMCPM-UHFFFAOYSA-N 309.437 3.186 30 40 DGEB CCc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccc(OC)cc2)cc1 103504534 AHVDLUWKENYZDU-QGZVFWFLSA-N 322.364 3.219 30 40 DGEB C=CCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12 111871358 QSQAIDUOGGFKCR-UHFFFAOYSA-N 304.349 3.091 30 40 DGEB N#Cc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409083847 WDXLXVKXPPGGKE-OVCLIPMQSA-N 323.739 3.309 30 40 DGEB C#CCOc1ccc([N+](=O)[O-])cc1/C=C1\Cc2ccccc2C1=O 409373529 VHWOAPLIDYKPAG-RVDMUPIBSA-N 319.316 3.429 30 40 DGEB CCOc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)cc1 23864966 LNVQFFLTJCHACV-CYBMUJFWSA-N 309.369 3.396 30 40 DGEB N#Cc1cccc([C@@H]2C[C@@H](c3ccccc3F)Nc3ncnn32)c1 48354370 ZCCYWXJGICPNJW-IRXDYDNUSA-N 319.343 3.435 30 40 DGEB CCCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 4178005 DOWRHMCEZGRQNC-UHFFFAOYSA-N 308.337 3.326 30 40 DGEB C=CCN1/C(=N/c2cccnc2)SC[C@@]1(O)c1ccccc1 5151158 ZSXQXEVSZAXWPQ-KAKMCVKYSA-N 311.410 3.149 30 40 DGEB CCC[C@@H](C)S(=O)(=O)/N=C(\O)C[C@@H](C)c1c(C)noc1C 95436850 AFYNBDABEAJNGK-NXEZZACHSA-N 316.423 3.260 30 40 DGEB CN1C(=O)/C(=N\Nc2ccccc2C(F)(F)F)c2ccccc21 6639900 DYVPRIFYNIYPRB-STZFKDTASA-N 319.286 3.498 30 40 DGEB N#Cc1cccc(NC(=O)N2C[C@H](O)C[C@@H]2C2CCCCC2)c1 71908646 JJMSOPQCPRUXGO-IAGOWNOFSA-N 313.401 3.106 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@]45C[C@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CO1 118936542 GJTXTWKSFQDVKQ-REOZLEFCSA-N 318.457 3.290 30 40 DGEB CC(C)/N=C1\S/C(=C/c2ccc(O)cc2)C(=O)N1C(C)C 409216564 MGSNGAQRZOOXOF-ZFCMMHTMSA-N 304.415 3.481 30 40 DGEB Cc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 408962620 ILHMSUZALTVELB-NVNXTCNLSA-N 301.258 3.268 30 40 DGEB O=S(=O)(O)c1ccc(N/N=C\c2ccc(Cl)cc2)cc1 39944876 SNVRZMXYRZSEAX-DHDCSXOGSA-N 310.762 3.033 30 40 DGEB N#Cc1c(OCc2ccc(F)cc2)nn(Cc2ccccc2)c1N 225838930 KKEZKEHSCPKFAB-UHFFFAOYSA-N 322.343 3.103 30 40 DGEB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC)cc1C#N 225802736 KKFNBRVSFZJHGW-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB Cc1csc(CN(C)CCCOc2cccc(C#N)c2)n1 96476119 QHAZPCHHFWQBSC-UHFFFAOYSA-N 301.415 3.224 30 40 DGEB COc1ccc(/N=C2\C=C(O)C(=O)c3ccccc32)cc1OC 15228368 ZFJFMOHWGPPDSP-XMHGGMMESA-N 309.321 3.463 30 40 DGEB COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O 490942 NSUHPNHZOFXFCH-MFOYZWKCSA-N 324.332 3.163 30 40 DGEB biogenic C=CCSc1nc2ccc(N3C(=O)CCC3=O)cc2s1 1573712 ZOOURFLRGDZOCS-UHFFFAOYSA-N 304.396 3.228 30 40 DGEB COc1ccccc1-n1cnnc1SCc1cccc(C#N)c1 4894931 YDBNVAPFXHRBDP-UHFFFAOYSA-N 322.393 3.440 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3CC[C@@H](C3)C2(C)C)cc1 16952380 JFPHEIPKRGLKAT-OJVXUPTESA-N 306.431 3.085 30 40 DGEB N#CCOc1ccc(NC(=O)c2ccccc2OC(F)F)cc1 23149985 SFVXCDXBSGBXTA-UHFFFAOYSA-N 318.279 3.443 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(NC(C)=O)cc1 23715178 DOTPYDGVSOMSKX-SFHVURJKSA-N 321.380 3.398 30 40 DGEB CC(=O)Oc1cc2oc(=O)c(N=[N+]=[N-])cc2cc1Br 72219802 ZWCPRVXZIACVKK-UHFFFAOYSA-N 324.090 3.423 30 40 DGEB CSC[C@@H](CCO)Nc1c(C#N)cnc2c(C)cc(F)cc12 78301751 IVAREAIQSYHCIP-CYBMUJFWSA-N 319.405 3.080 30 40 DGEB Cc1nc(C(=O)N2C[C@H](C(C)C)Nc3ccccc32)ccc1C#N 81795067 JMNQFQXLAIDDHZ-QGZVFWFLSA-N 320.396 3.359 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(OC)c(O)c1)CO2 96993452 RZUHMQILPWNWGX-GHXNOFRVSA-N 312.321 3.068 30 40 DGEB CC(=O)Nc1ccc(/C=N\NC(=S)Cc2ccccc2)cc1 408722747 FZRWSPVTPBJBCN-PDGQHHTCSA-N 311.410 3.139 30 40 DGEB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C#N)c1 1537958143 UMPBCTDPXWRXSY-CYBMUJFWSA-N 301.390 3.004 30 40 DGEB CC/N=C(\NCC)NCc1ccc(Oc2cccnc2)c(F)c1 66244698 RSMDSNULUQPQKA-UHFFFAOYSA-N 316.380 3.088 30 40 DGEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2)cc1 3370167 OGNMYDGWGQEOGJ-UHFFFAOYSA-N 314.728 3.007 30 40 DGEB CCOc1ccc(C#N)cc1NC(=O)CC(CC)(CC)C(=O)O 67456723 QGJMAZYCSPGGNA-UHFFFAOYSA-N 318.373 3.177 30 40 DGEB COc1cc(/C=N\C2CCCCC2)ccc1O[C@H](C)C(=O)O 409014718 YGBTYNIVIUKIKI-OTWJJXBCSA-N 305.374 3.299 30 40 DGEB C[C@H](C#N)CN(C)C(=O)/C=C/c1ccc(Br)cc1 95955063 KIVAOWMRWUFDPY-AYLMVEPYSA-N 307.191 3.080 30 40 DGEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(C)[nH]c1=O 75118173 YZOZWYVRGYOKDV-UHFFFAOYSA-N 322.817 3.227 30 40 DGEB C/C(=N\O)c1sc(Cn2cnc(Cl)c2Cl)nc1C 161108 VOPOMBVUSCQNMU-GIDUJCDVSA-N 305.190 3.201 30 40 DGEB CCCN1CCC(=NNc2ccc(Cl)c(C(=O)O)c2)CC1 4933425 SGSYSAGDOTXISX-UHFFFAOYSA-N 309.797 3.312 30 40 DGEB C=CCn1c(SCC(=O)Nc2ccccc2)nnc1C1CC1 526983 QHHUCLMJFVJXNG-UHFFFAOYSA-N 314.414 3.072 30 40 DGEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)c1cccc(Cl)c1 103503814 GSLLVGKFUWUIAU-AWEZNQCLSA-N 304.777 3.111 30 40 DGEB C#CCN1C(=O)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O 13939704 LRGHVVVHFOWJHM-WQLSENKSSA-N 307.758 3.018 30 40 DGEB C=CCn1cc(C(=O)NC[C@@H]2CCCN2CC)c2ccccc21 65538663 KSPLPFIFHSWSPJ-HNNXBMFYSA-N 311.429 3.041 30 40 DGEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)c1ccc2ccccc2c1 6552764 AYZKMQFWPCCSIM-IBGZPJMESA-N 307.397 3.084 30 40 DGEB CC(=O)c1cccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)c1 39557359 LJDFBNXNFQJNDF-MDBUFAAASA-N 311.337 3.492 30 40 DGEB Cn1cc(/C=C2/SC(O)=N/C2=N\c2ccc(F)c(F)c2)cn1 95477113 AABRVBURSIILGR-UUILKARUSA-N 320.324 3.430 30 40 DGEB C[C@H](Sc1ncc(C#N)c(N)n1)c1ncc(-c2ccccc2)o1 78055935 OBIMRXHBQIIAPL-JTQLQIEISA-N 323.381 3.439 30 40 DGEB C=CCn1c(=N)n(C[C@@H](O)c2ccc(C)cc2)c2ccccc21 20058048 UJLIPSKFFYIKKS-GOSISDBHSA-N 307.397 3.150 30 40 DGEB Cn1ncc2c1CC/C(=C/c1ccccc1OC(F)F)C2=O 32933456 AUZSGTUZFNDDHT-FLIBITNWSA-N 304.296 3.234 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 303944 OAUDOCNRRUSCLP-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB CC(=O)C1=C(OC(=O)c2ccc(C)cc2)c2ccccc2C1=O 313015 CYQFSHWDBPUFOE-UHFFFAOYSA-N 306.317 3.348 30 40 DGEB Cc1ccc(/C=C/C(=O)C(C(=O)O)=C2SCCS2)cc1 1086411 JDCHJFGOGXEBJH-VOTSOKGWSA-N 306.408 3.354 30 40 DGEB Cc1nc(/C=N/n2c(S)nnc2-c2ccccc2C)cs1 8509824 QMXOSENNFPTSHR-VIZOYTHASA-N 315.427 3.189 30 40 DGEB COc1ccc(/N=C2/CCS(=O)(=O)c3sccc32)cc1 13571617 ASRFURQMFGGRPM-SQFISAMPSA-N 307.396 3.055 30 40 DGEB CN(C)[C@H](CNc1oc(C(C)(C)C)nc1C#N)c1ccco1 27664467 DQPIESNRAHYUSP-GFCCVEGCSA-N 302.378 3.152 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)N(C)Cc1ccccc1F 29757590 AOCFMAVDYQFYGM-CYBMUJFWSA-N 312.344 3.123 30 40 DGEB CC(C)(C)C(=O)NCC#CCOc1cccc(C(F)(F)F)c1 90610459 YQWVNIGVIQXIHV-UHFFFAOYSA-N 313.319 3.250 30 40 DGEB COc1cc([C@@H](C)O)cc(OC)c1OCc1ccc(C#N)cc1 95444408 LTBXKBZSSWCQFN-GFCCVEGCSA-N 313.353 3.208 30 40 DGEB CC(=O)/C=C1\NC(C(=O)c2ccccc2)=CN[C@@H]1c1ccccc1 104272960 WFPHMKZCSBAOBH-LYPXWFNGSA-N 318.376 3.118 30 40 DGEB CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F 390773568 LFSGJKSMSGVUON-UHFFFAOYSA-N 316.128 3.403 30 40 DGEB CCn1c(N/N=C(/C)c2ccc(O)cc2O)nc2ccccc21 408692462 NARQRPAMHVVZGJ-ODLFYWEKSA-N 310.357 3.304 30 40 DGEB C#CCOc1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1 409015642 CTQDEXMJWUAXRQ-GXDHUFHOSA-N 301.367 3.143 30 40 DGEB CC(C)=CC(=O)C/C(C)=C/C[C@@]12CC(=O)CC[C@H]1OC(=O)C2 1772591292 RNQKBLDOWWXEBH-ICBOOGSASA-N 304.386 3.303 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)COc2ccccc2C)cc1 352100 HYBMRYFWYKYGLW-UHFFFAOYSA-N 319.382 3.028 30 40 DGEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccccc1F 499798 JFVFUKFYBVBDRE-KEBDBYFISA-N 320.327 3.208 30 40 DGEB CSc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 3359774 PTLYSBHKCPLMNC-WOJGMQOQSA-N 309.394 3.309 30 40 DGEB C/C(=N/n1c(S)nnc1C(F)(F)F)c1ccc(C)cc1 6190005 FGSXWAQVSHPBSW-LSCVHKIXSA-N 300.309 3.166 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1 7666939 FVLMHTCDTMCYIQ-UHFFFAOYSA-N 305.337 3.180 30 40 DGEB COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2CCC#N 12396255 BFSWUFLBRBJHBN-UHFFFAOYSA-N 320.352 3.107 30 40 DGEB O=C1C=C/C(=N\c2cccc3c(/N=C4\C=CC(=O)O4)cccc23)O1 17747879 OOXMVNZKTMFECF-MXWIWYRXSA-N 318.288 3.126 30 40 DGEB in-vitro C=CCc1ccc(OCC(=O)NC2CCC(C)CC2)c(OC)c1 22319950 VGVDBSYXACFTSH-UHFFFAOYSA-N 317.429 3.497 30 40 DGEB N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)c1 36318098 OTBGKFFXQDKQOA-IBGZPJMESA-N 313.360 3.473 30 40 DGEB O=C(O)COc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1 40139713 BBBJMXAQQIENQX-FPYGCLRLSA-N 318.275 3.324 30 40 DGEB N#Cc1ccc(NCc2ccc(N3CCSCC3)cc2)nc1 52428591 FLYPPWUVPNOJLO-UHFFFAOYSA-N 310.426 3.119 30 40 DGEB COc1ccc(CNc2ncccc2C#N)cc1Br 58342638 DOMWWWKCADVVAL-UHFFFAOYSA-N 318.174 3.336 30 40 DGEB O=C1/C(=C/c2ccc(-n3cncn3)cc2)Cc2c(F)cccc21 72280600 QGLKHMGPJAILIQ-MDWZMJQESA-N 305.312 3.229 30 40 DGEB C=CCOC(=O)/C=C/c1ccc(Br)c([N+](=O)[O-])c1 216929396 PRAZKUWFPYGGSK-GQCTYLIASA-N 312.119 3.100 30 40 DGEB CC/N=C1\S/C(=C\c2cc(OCC)ccc2O)C(=O)N1CC 408847443 MIHSKKCCNBQOQD-IAENUNMASA-N 320.414 3.103 30 40 DGEB C=C(C)CSc1nnc(-c2cccc(OC(C)C)c2)n1N 531554 YCRMXOHPMPPEFM-UHFFFAOYSA-N 304.419 3.114 30 40 DGEB C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3 898293 JCDLLLXYAICSQV-INIZCTEOSA-N 314.381 3.331 30 40 DGEB biogenic,in-vivo N#Cc1ccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)N3C2CC2)cc1 1377504 JHJBZXQUIXRCFI-ROUUACIJSA-N 324.428 3.228 30 40 DGEB O=C(O)c1cc(N/N=C/c2ccc([N+](=O)[O-])cc2)ccc1Cl 4922447 FXAYSMQJVILZPX-LZYBPNLTSA-N 319.704 3.392 30 40 DGEB C=CC[C@H]1S/C(=N\N=C/c2ccc(C(C)C)cc2)NC1=O 5010279 OQZWGPIJDFHVDN-AYCSXLNKSA-N 301.415 3.308 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2F)NC(=O)N1 5870066 SMNFEJJKHUHPMX-MRXNPFEDSA-N 310.328 3.337 30 40 DGEB CCCCCCCCSc1nc(NC(C)=O)nn1C(C)=O 8440342 BGSBJEDXLKIVMV-UHFFFAOYSA-N 312.439 3.349 30 40 DGEB Cc1cccnc1-n1c(S[C@@H](C)C#N)nc2ccccc2c1=O 9157208 VJCIJKGRQYXWFI-LBPRGKRZSA-N 322.393 3.093 30 40 DGEB Cc1cc(NC(=O)[C@@H](C)[n+]2ccc(Cc3ccccc3)cc2)no1 15455848 IWHOAQUEYZZKKS-OAHLLOKOSA-O 322.388 3.061 30 40 DGEB COc1ccc(SCC(=O)NC2(C#N)CCCCC2)cc1 21117200 OIEILSCVGNVXPV-UHFFFAOYSA-N 304.415 3.130 30 40 DGEB N#Cc1cccnc1NCC1(c2cccc(F)c2)CCOCC1 54981733 HZJXMJKOWXNOSD-UHFFFAOYSA-N 311.360 3.253 30 40 DGEB Cc1nn(-c2ccccc2)c(C)c1NC(=O)C#Cc1ccccc1 80505240 JOMIWVMLESNCGA-UHFFFAOYSA-N 315.376 3.479 30 40 DGEB N#Cc1ccc(CNCCC2CCN(c3ccncc3)CC2)cc1 95999404 NNKVFUKQGMKVIZ-UHFFFAOYSA-N 320.440 3.350 30 40 DGEB C=C(Cl)CN(Cc1nc2ccccc2c(=O)[nH]1)[C@H](C)CC 96980498 SXCGZFGQPFBOKT-GFCCVEGCSA-N 305.809 3.276 30 40 DGEB O=C1C(C2CCCCC2)=C2OC[C@H]3CO[C@]2(O3)c2ccccc21 104242773 NYIVNVMZAMRWKZ-DJJJIMSYSA-N 312.365 3.316 30 40 DGEB S=C(N/N=C\c1ccc(N2CCCC2)o1)Nc1ccccc1 408851402 JVBNOHKZXSNIDU-ATVHPVEESA-N 314.414 3.200 30 40 DGEB O=C(O)c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 520328 IHTCRKMFCXCVRX-LICLKQGHSA-N 324.365 3.188 30 40 DGEB N#Cc1ccc[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 2570358 KKDGJEPNHRYKGB-UHFFFAOYSA-N 311.364 3.300 30 40 DGEB O=C1CCCC2=C1[C@H](c1ccccc1Cl)Nc1nonc1N2 12390408 MTXKWYPIZQCHLF-ZDUSSCGKSA-N 316.748 3.309 30 40 DGEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)on1 12422395 LKGPWTMGVGJCLT-MRVPVSSYSA-N 301.371 3.293 30 40 DGEB C/C(CCc1ccc2c(c1)OCO2)=N\Nc1ccc(Cl)nn1 15354209 MEDVMXMLWGVKJA-LICLKQGHSA-N 318.764 3.279 30 40 DGEB Cc1ccc(CNC(=O)[C@H](C)O/N=C/c2ccc(F)cc2)cc1 15392020 RNTOVJNMHARCHQ-OMBDHMDGSA-N 314.360 3.190 30 40 DGEB COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1 19857312 OYTOQEXVYWQHNT-UHFFFAOYSA-N 321.380 3.258 30 40 DGEB C=CCc1ccccc1OC[C@@H](O)CN1C[C@@H](C)C[C@H](C)C1 37530335 SGJBLJQBDGOGHY-BQFCYCMXSA-N 303.446 3.133 30 40 DGEB Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C=C[C@H]4C=C[C@H]2[C@@H]43)cc1 43761808 CZFWBMVFBGAHHM-HNWLLIRGSA-N 302.395 3.077 30 40 DGEB CC[C@H](C)[C@H](NC(=O)CSCC#N)c1nc2ccccc2[nH]1 55441863 DUVWMAZNZJLLQY-NHYWBVRUSA-N 316.430 3.023 30 40 DGEB C#CCNC(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1cccnc1 69375737 OSDFDBHSQABMMM-INIZCTEOSA-N 313.788 3.099 30 40 DGEB CN1CC[C@@H](Nc2ncccc2C#N)[C@@H]1c1ccc(F)c(F)c1 95978623 SZEADQNAHUXGNQ-CVEARBPZSA-N 314.339 3.089 30 40 DGEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccc(C)s1 107747214 VLFOQSZKAHBOAN-BHYGNILZSA-N 307.459 3.239 30 40 DGEB C=CCn1c(=S)sc2c(=O)n(CCCCCF)cnc21 225438926 FPRWYMBQPZHBTR-UHFFFAOYSA-N 313.423 3.315 30 40 DGEB C=CCNC(=O)CCCn1cc(-c2ccc(Cl)cc2)cn1 227154456 SDQKUJHWXIUJPA-UHFFFAOYSA-N 303.793 3.286 30 40 DGEB N#Cc1ccccc1-c1ccc(/C=C2\SC(=S)NC2=O)o1 409331542 OMBIVSATEBTWSB-QPEQYQDCSA-N 312.375 3.307 30 40 DGEB C[C@@H](Cc1ccccc1Br)Nc1cc(C#N)ncn1 565518155 MGCNXRCDQOHCPJ-JTQLQIEISA-N 317.190 3.154 30 40 DGEB COc1cc(/C=N/NC(=N)SCc2ccccc2)ccc1O 6004769 RNUUUAZYOOVNAH-VCHYOVAHSA-N 315.398 3.192 30 40 DGEB C=CCOc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1 13748676 RHHIOGOBSDJXOI-QINSGFPZSA-N 314.410 3.318 30 40 DGEB N#Cc1ccc(F)c(CSc2nnnn2C2CCCCC2)c1 14158786 RIHQEBWKCKMNNK-UHFFFAOYSA-N 317.393 3.481 30 40 DGEB N#Cc1ccc(Nc2nc(-c3cc(C(N)=O)co3)cs2)cc1 66106585 DKZXJPFDJHXSDT-UHFFFAOYSA-N 310.338 3.117 30 40 DGEB C=CCN(C)Cc1ccc(C(=O)N2CCn3cccc3[C@H]2C)cc1 75138201 KTCSDRLMLIZREA-MRXNPFEDSA-N 323.440 3.323 30 40 DGEB C=CC[C@@]1(C(=O)OC)CCCN(C(=O)OCc2ccccc2)C1 90735426 VMKUXWYEQITSOE-GOSISDBHSA-N 317.385 3.155 30 40 DGEB CSC(=N\N=C/c1c(F)cccc1Cl)/N=C/N(C)C 104244974 LDGWMPWHYWHBNU-QLUJTILYSA-N 300.790 3.122 30 40 DGEB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)NO 226290504 DXAJALYNMMYAJQ-ZZXKWVIFSA-N 308.677 3.027 30 40 DGEB COc1ccc(Cl)cc1/C=N\Nc1ccc([N+](=O)[O-])cn1 408750635 PRKCUYIUVHASSF-APSNUPSMSA-N 306.709 3.098 30 40 DGEB CCOC(=O)N1c2ccccc2C(c2ccccc2)=N[C@H]1C#N 1612170 KZICLYRDGCLCND-MRXNPFEDSA-N 305.337 3.350 30 40 DGEB C[C@@]1(/[N+]([O-])=C/c2ccc(Br)cc2)CCCCC1=O 1818265 GJGBNIYRWJKXID-KWZJRMENSA-N 310.191 3.280 30 40 DGEB COc1ccc(Cl)cc1NCC(=O)NC1(C#N)CCCCC1 15289892 VKKLZKNJKNJQMD-UHFFFAOYSA-N 321.808 3.103 30 40 DGEB Cc1nnc(N2CCC(OCc3ccccc3)CC2)c(C#N)c1C 44714174 BDXUSUYTSNWYKO-UHFFFAOYSA-N 322.412 3.151 30 40 DGEB COc1ccccc1[C@@H](C)N[C@H](C)C(=O)Nc1ccccc1C#N 57679409 VLNSERAETLKFLW-ZIAGYGMSSA-N 323.396 3.245 30 40 DGEB CCOC(=O)c1sc(NC(C)=O)c(C#N)c1-c1ccccc1 59607194 WBZXDDFWBMQKPK-UHFFFAOYSA-N 314.366 3.422 30 40 DGEB N#CCC[C@@H](C#N)CN1CCC(CCc2ccc(O)cc2)CC1 71902810 BOPHYHCRRVGCDH-SFHVURJKSA-N 311.429 3.480 30 40 DGEB Cc1cccc2nc(C(=O)[C@H](C#N)c3nc4ccccc4o3)cn12 73977024 SYDGIHRTIYBFLL-LBPRGKRZSA-N 316.320 3.274 30 40 DGEB C[C@@H](Sc1cc(C#N)ccn1)C(=O)NCCC1=CCCCC1 77907409 CLCRFSLTMIUBDS-CYBMUJFWSA-N 315.442 3.441 30 40 DGEB CSC[C@H](CCO)Nc1c(C#N)cnc2c(C)cc(F)cc12 78301747 IVAREAIQSYHCIP-ZDUSSCGKSA-N 319.405 3.080 30 40 DGEB N#Cc1cc(F)ccc1N1CCC[C@@H](c2nncn2C2CC2)C1 91627551 GDIBFAFSSKHLNQ-GFCCVEGCSA-N 311.364 3.008 30 40 DGEB OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681750 CEUQRWZHUUPZGD-UHFFFAOYSA-N 314.094 3.472 30 40 DGEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccc(F)cc1 96055242 NRPRCRHJOZGKPX-CGTJXYLNSA-N 305.393 3.008 30 40 DGEB Cc1ccc(C(=O)O)cc1/N=C/c1cc([N+](=O)[O-])ccc1O 409090419 QQJBPYZJTXBCKU-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB COc1ccc(/C=N\N2C(=O)CSC2=S)c2ccccc12 409331802 NYZBWMBDKPDTQU-PXNMLYILSA-N 316.407 3.043 30 40 DGEB Cc1c(C(=O)N[C@@H]2c3ccccc3CC[C@@H]2C)cnn1CCC#N 585131501 XMJDWUICGUDMDF-UGSOOPFHSA-N 322.412 3.159 30 40 DGEB Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccncc1 526871 PZRQUCYZFBDGLL-UHFFFAOYSA-N 307.382 3.041 30 40 DGEB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)Oc1ccccc1C#N 4959129 SOGOCXZPXALRNT-HOTGVXAUSA-N 322.408 3.463 30 40 DGEB C=CCc1ccccc1OC[C@H](O)CN1C[C@H](C)C[C@@H](C)C1 6007751 SGJBLJQBDGOGHY-JFIYKMOQSA-N 303.446 3.133 30 40 DGEB N#Cc1c(CSc2nnc(-c3ccc[nH]3)o2)cn2ccccc12 11120054 NQSHXXRDIFMNTF-UHFFFAOYSA-N 321.365 3.481 30 40 DGEB COC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1 12233569 AJLVWWUUCYJURZ-UHFFFAOYSA-N 302.333 3.059 30 40 DGEB CC1(C)Cc2c(sc3nc(N=[N+]=[N-])n4ncnc4c23)CO1 16955626 DNLJUOMMHAWPHD-UHFFFAOYSA-N 301.335 3.132 30 40 DGEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(F)c1 30290793 PBFWLRICHACMIO-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB N#Cc1ccc(NC(=O)NC[C@H](O)c2cccc(Cl)c2)cc1 31097523 DTTXXCUNOZTDBR-HNNXBMFYSA-N 315.760 3.067 30 40 DGEB C[C@H](SCC(=O)NCC#N)c1ccc(OC(F)(F)F)cc1 69777927 YUFYVBLQZQDQAQ-VIFPVBQESA-N 318.320 3.019 30 40 DGEB O=C1C(NCc2ccccc2)=C(Cl)C(=O)c2c(O)cccc21 100252701 DJAYGPIZAXJDMJ-UHFFFAOYSA-N 313.740 3.011 30 40 DGEB CCCCCc1nnc(NC(=O)c2cccc(C#N)c2)s1 6649758 XEKZMGJHQVFUEZ-UHFFFAOYSA-N 300.387 3.395 30 40 DGEB CN1C(=O)/C(=N/Nc2nc3ccccc3s2)c2ccccc21 12682331 AGAGGLWPJTWXOL-NBVRZTHBSA-N 308.366 3.089 30 40 DGEB CCc1ccc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637420 ZLWHYBFOLKBMHO-YOEHRIQHSA-N 316.364 3.280 30 40 DGEB C=CCNC(=O)Nc1ccc(CC(=O)N(C)c2ccccc2)cc1 48117370 KLRRAQGWNPVPAD-UHFFFAOYSA-N 323.396 3.200 30 40 DGEB C=CCn1c([C@@H](C)NC(=O)c2ccc(Cl)cc2)n[nH]c1=S 48512868 YXPRUUUVUNNOIN-SECBINFHSA-N 322.821 3.271 30 40 DGEB C[C@@H](C1CC1)N(CCC#N)C(=O)C[C@H]1CCOc2ccccc21 71910559 NCDNSEDAWHKHHF-GOEBONIOSA-N 312.413 3.484 30 40 DGEB COCCN(C(=O)c1cc(C)cc(F)c1)c1ccc(C#N)cc1 72497081 JGZDLSFUYCPMPZ-UHFFFAOYSA-N 312.344 3.299 30 40 DGEB CCC[C@@H](C)/C(O)=N/S(=O)(=O)c1cccc2cccnc12 96442313 SOOXMKQIRUNDMA-LLVKDONJSA-N 306.387 3.316 30 40 DGEB C=CCCC[C@@H](C)NC(=O)N1CCO[C@H](c2nc(C)cs2)C1 194348953 FNKHORWQFODZPA-OCCSQVGLSA-N 323.462 3.279 30 40 DGEB C=CCc1cc(C(=O)NCCOc2ccccc2)ccc1OC 224125726 NXMZNUBUPPLHHI-UHFFFAOYSA-N 311.381 3.233 30 40 DGEB CN(C)Cc1cccc(C(=O)/C=C/c2ncc(Cl)n2C)c1 585136262 YJKMVJFHHAFDKW-BQYQJAHWSA-N 303.793 3.031 30 40 DGEB C#Cc1ccccc1Oc1ccc(I)cn1 685937647 MYFLRVTXQUPAKB-UHFFFAOYSA-N 321.117 3.460 30 40 DGEB CCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1 687769089 TYMLUNBGNWVRSE-UHFFFAOYSA-N 316.128 3.403 30 40 DGEB Cc1cc2c(N3CCC(C#N)(c4ccccc4)CC3)nccn2n1 1888928846 FNELPJBDSQWMLM-UHFFFAOYSA-N 317.396 3.100 30 40 DGEB C=CCO[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 3184536 ZMOOSWBNZKGMHP-LLVKDONJSA-N 308.592 3.315 30 40 DGEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC[C@H]1CO1 103539894 CMVRDQOLJDTNPX-YFKPBYRVSA-N 320.151 3.260 30 40 DGEB N#Cc1ccc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc1 11334628 XAGPKSGNKMPGTC-CMDGGOBGSA-N 318.376 3.291 30 40 DGEB N#CCSc1nnc(-c2cccnc2)n1-c1ccccc1F 2619678 FTSUQTAIFZKMBP-UHFFFAOYSA-N 311.345 3.084 30 40 DGEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccc(C#N)cc1 111912534 OWZDBYGKADSYSK-RWGRRXIQSA-N 302.341 3.200 30 40 DGEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OCC 409088892 LAMWUSCXLVUQPC-ZROIWOOFSA-N 301.342 3.139 30 40 DGEB Clc1ccccc1/C=N\Nc1nc2ccccc2n2cnnc12 38195933 HNGMTAVPVNQMFE-NVMNQCDNSA-N 322.759 3.377 30 40 DGEB N#Cc1c(Cc2ccc(F)cc2)nn(Cc2ccccc2F)c1N 225841135 SVADAIQOCMAHAZ-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB CC(C)CSc1nc(N)c(C#N)c(Cc2ccccc2F)n1 223674875 OLFWAGFTYLYDPF-UHFFFAOYSA-N 316.405 3.408 30 40 DGEB Cn1c([C@H]2CCN(Cc3cccc(C#N)c3)C2)nc2ccccc21 49171160 KHFZOJXDLQQHIJ-KRWDZBQOSA-N 316.408 3.434 30 40 DGEB biogenic,in-vitro C[C@]12CCC(=O)C[C@@H]1CC[C@]13O[C@]14CCC(=O)[C@@]4(C)CC[C@H]23 253617192 BHQJFNUBWUVGTQ-IXIAWUIESA-N 302.414 3.443 30 40 DGEB C=CCOc1ccccc1NC(=O)c1cccc(-n2cnnc2)c1 12148662 BZONXKAGZKOAOA-UHFFFAOYSA-N 320.352 3.084 30 40 DGEB COCc1cc(C)nc(SCC(=O)c2ccccc2)c1C#N 59639564 QUQKKBVDZIOWFA-UHFFFAOYSA-N 312.394 3.383 30 40 DGEB O=[N+]([O-])c1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 100965098 RSFUIKZZNBHTHD-CCPCAJGUSA-N 318.358 3.192 30 40 DGEB COc1cccc(/C=N/c2cc([N+](=O)[O-])cc(C)c2O)c1O 95482072 WSLQCTIYCFHKSJ-LZYBPNLTSA-N 302.286 3.074 30 40 DGEB Cc1nc(-c2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2)oc1C 95406893 XRGIWHWCZZUHJW-UHFFFAOYSA-N 306.325 3.411 30 40 DGEB Cc1cc(OC(=O)N(C)C)cc2c1C(=O)/C(=C/c1cccnc1)O2 6668921 IRTKQNTZCLJSCR-NVNXTCNLSA-N 324.336 3.067 30 40 DGEB CCOc1cc(C#N)ccc1OCc1nc(C(C)(C)C)no1 71795951 WHGPBEHIZNCIOK-UHFFFAOYSA-N 301.346 3.216 30 40 DGEB C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)NC1(C#N)CCCCC1 8024166 REHFOBAAYHFQHJ-CQSZACIVSA-N 311.429 3.318 30 40 DGEB Cc1ccc(CNC(=O)Nc2cc(C)n(CCC#N)n2)c(C)c1 89613888 RXQHULJALAATCG-UHFFFAOYSA-N 311.389 3.044 30 40 DGEB N#Cc1cccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)c1 28303707 GVKJRZASUZHVGM-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cccn1C 72314795 VWNCFFXVDOVAPS-RDTXWAMCSA-N 323.396 3.028 30 40 DGEB C/C(=N\OCCC(C)(C)O)c1nc2ccccc2n1C(F)F 584907704 IYCBLFVRHAMIHS-VXLYETTFSA-N 311.332 3.333 30 40 DGEB N#Cc1ccsc1C(=O)N1CCC[C@H]1CC(=O)c1ccccc1 95409716 OSXZDACTNSDDJG-HNNXBMFYSA-N 324.405 3.497 30 40 DGEB C/C(=N\NC(=S)NC1CCCCC1)c1ccc([N+](=O)[O-])cc1 5119864 UHJFFXWFQMNPKX-GZTJUZNOSA-N 320.418 3.116 30 40 DGEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2[nH]1 55246 ZDOCZGZZIMOIMZ-UHFFFAOYSA-N 308.366 3.165 30 40 DGEB C=CCn1c(-c2ccccc2)nn(CN2CCCC2)c1=S 1426063 KSGRXRRJGJMUID-UHFFFAOYSA-N 300.431 3.320 30 40 DGEB O=C1CCCC(O)=C1[C@@H]1c2ccccc2O[C@H]2CCCC(=O)[C@@H]21 104674512 FXSPXKAISVIGJI-LNLFQRSKSA-N 312.365 3.466 30 40 DGEB Cc1cc(C)n(-c2ccc(SCc3ccc(C#N)cc3)nn2)n1 11067542 KPGRLYXAFLLFNF-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB CC(C)c1n[nH]c(/N=C(\O)[C@@H]2CCN(C3CCCCC3)C2)n1 96452083 XJFZRCKFAQBIAM-GFCCVEGCSA-N 305.426 3.171 30 40 DGEB N#Cc1ccc(N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)nc1 71819394 RLTNWAKFWZITGA-GOSISDBHSA-N 307.353 3.288 30 40 DGEB O=C(O)C(C(=O)/C=C/c1cccs1)=C1SCCCS1 5677210 BFZKPGGUCSZKEI-SNAWJCMRSA-N 312.437 3.497 30 40 DGEB CC(=O)N1CCc2cc(Nc3ccc(C#N)cc3[N+](=O)[O-])ccc21 18056768 FJSPCGFZMZOHLF-UHFFFAOYSA-N 322.324 3.119 30 40 DGEB C=CCN1CCC[C@]12CCCN(Cc1cccc(OC)c1)C2 2055785515 YOUVMVYRAZCJCE-IBGZPJMESA-N 300.446 3.312 30 40 DGEB CCOc1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1C 100005591 MKJWZAZXSNSARN-LVZFUZTISA-N 322.368 3.276 30 40 DGEB CC[C@@H](CO)Nc1nc(-c2ccco2)c2c(c1C#N)CCCC2 20573685 RLYYYBTURREZFT-LBPRGKRZSA-N 311.385 3.275 30 40 DGEB Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12 296717 IDCZJPWZYLBBCY-JMIUGGIZSA-N 312.398 3.327 30 40 DGEB O=C(O)c1ccc(N/N=C2\C(O)=Nc3ccc(Cl)cc32)cc1 7890735 NKLKTDROUMLWEK-UHFFFAOYSA-N 315.716 3.456 30 40 DGEB COc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1OC 8125631 RNONEYAQFXMISG-UXBLZVDNSA-N 322.364 3.422 30 40 DGEB N#Cc1cccc(CNCC2(c3ccccc3)CCOCC2)c1 30912642 IMLVFHDYPHJNJX-UHFFFAOYSA-N 306.409 3.396 30 40 DGEB N#CCCCOc1cccc(NC(=O)NCc2ccccn2)c1 47734952 IJNBLNXJCWRGBP-UHFFFAOYSA-N 310.357 3.086 30 40 DGEB C[C@H](c1ccc2ccccc2c1)N(CC(=O)NCCC#N)C1CC1 58201646 DTADWQIZDNUIAI-OAHLLOKOSA-N 321.424 3.395 30 40 DGEB N#Cc1ccc(OC[C@@H](O)COCc2cccs2)c(Cl)c1 95439046 ADUNVNOMLRAGSE-LBPRGKRZSA-N 323.801 3.230 30 40 DGEB CN(C(=O)c1ccccc1Oc1ccccc1C#N)[C@@H]1CCOC1 97232438 ROCKMUAMHZHIKK-OAHLLOKOSA-N 322.364 3.211 30 40 DGEB C=CCOc1ccccc1CN1C(=O)/C(=N/O)c2cc(C)ccc21 100756115 IGPVVJRTNSAUHM-CZIZESTLSA-N 322.364 3.285 30 40 DGEB COc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12 102835165 MWWKXSPOWADTQW-TYIBJFSQSA-N 311.381 3.481 30 40 DGEB CC(C)N(CCC#N)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 69454561 BEAHVADFEVPGDW-QGZVFWFLSA-N 316.401 3.009 30 40 DGEB Cc1cc(C)nc(N/N=C/c2cccc(Br)c2)n1 4897767 QUTSARNDSXPHOA-OVCLIPMQSA-N 305.179 3.302 30 40 DGEB O=C(/C=C(\Nc1ccccc1O)c1ccncc1)C(F)(F)F 408737287 BHQZKLKYFHAFNC-XFXZXTDPSA-N 308.259 3.372 30 40 DGEB Cc1ccc(Cn2nc(Cc3cccc(F)c3)c(C#N)c2N)cc1 225845988 LHVIEXGRWRLVPO-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB C=C[C@@](C)(CC)C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1 134969778 XLXMPQRLHJKEOX-KRWDZBQOSA-N 310.438 3.058 30 40 DGEB N#Cc1c(Cc2cccc(F)c2)nn(Cc2ccc(F)cc2)c1N 225842685 RCEWGVAMBRFPLG-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB N/C(=N\OCc1coc(-c2ccccc2)n1)c1ccc(F)cc1 29464626 XPHVUKCPUACFOV-UHFFFAOYSA-N 311.316 3.318 30 40 DGEB COc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1[N+](=O)[O-] 10118835 BUMXNRPAJGTQAU-VCHYOVAHSA-N 319.748 3.381 30 40 DGEB COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)cc1)O2 429849 ZCBCTXMTRVPDRE-SXGWCWSVSA-N 310.305 3.098 30 40 DGEB Cc1ccc(/C=C2\Oc3cc(OC(=O)N(C)C)ccc3C2=O)o1 539274 IDTFCSBPYYFYIN-DHDCSXOGSA-N 313.309 3.265 30 40 DGEB O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1 2626169 RIQJRDLUIUGNFI-PCKQUGLBSA-N 311.297 3.404 30 40 DGEB Cc1cc(C(=O)[C@@H](C#N)c2ccccn2)c(C)n1-c1cccnc1 69952333 NSCHRKUNVZDGKS-KRWDZBQOSA-N 316.364 3.374 30 40 DGEB CC/N=C1/S/C(=C/c2cc(OC)ccc2OC)C(=O)N1CC 27530317 HCANEQKDRALJDQ-ZSSTZYNTSA-N 320.414 3.016 30 40 DGEB Cc1ccc(C#N)cc1NC(=O)N(Cc1ccccn1)C1CC1 58453386 YSSTVBKMHWEOHS-UHFFFAOYSA-N 306.369 3.458 30 40 DGEB C=CCNC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1 48149027 RQJVLOSOQLFZNK-UHFFFAOYSA-N 301.390 3.010 30 40 DGEB CCOc1ccc(N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 3347888 INFFFDUKGFCMQK-ZDUSSCGKSA-N 309.369 3.396 30 40 DGEB CC(C)(C)[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 3999809 IYKQTVFUXRFGAO-PKOBYXMFSA-N 300.446 3.409 30 40 DGEB biogenic C=CCCO[C@H](C)C(=O)N[C@H](c1ccccc1)c1ccccn1 69324403 BCDFKEBBRXERPK-CRAIPNDOSA-N 310.397 3.268 30 40 DGEB O=S(=O)(/N=C1/CCCCCN1)c1ccc2ccccc2c1 4948827 HFMTXFAHITYVDX-UHFFFAOYSA-N 302.399 3.091 30 40 DGEB N#CC1(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)CC1 84544641 FPJPOGDPHMUSQI-UHFFFAOYSA-N 315.376 3.476 30 40 DGEB COc1ccc(CCNc2oc(-c3cccnc3)nc2C#N)cc1 35672256 UCAINLAPOPJEOO-UHFFFAOYSA-N 320.352 3.271 30 40 DGEB C[C@]1(C(=O)Nc2cccc(C#N)c2)CC(c2ccccc2)=NO1 96192749 JFEMDEKWMMFAQU-GOSISDBHSA-N 305.337 3.080 30 40 DGEB O=C1CCCC(O)=C1[C@@H]1c2ccccc2O[C@@H]2CCCC(=O)[C@H]12 17466674 FXSPXKAISVIGJI-AOIWGVFYSA-N 312.365 3.466 30 40 DGEB C=CCOc1c(Cl)cc(CNCCCOCC)cc1OC 8253141 UEIQIUYVLXTOPG-UHFFFAOYSA-N 313.825 3.430 30 40 DGEB O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1ccccc1 3363436 PAOIZDCWRQWLCC-UHFFFAOYSA-O 303.385 3.204 30 40 DGEB C=CCNC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8271442 VXGCTRYVRXDIJM-KRWDZBQOSA-N 307.349 3.057 30 40 DGEB N#Cc1ccc(OCCOc2ccc3ccc(=O)oc3c2)cc1 9085290 JVJBIDFFPUUPRK-UHFFFAOYSA-N 307.305 3.122 30 40 DGEB C=C(Br)CSc1ccccc1S(C)(=O)=O 71910986 RFBAUDDJSRNMFW-UHFFFAOYSA-N 307.234 3.091 30 40 DGEB C(#Cc1ccc[nH]1)c1ccc2ccc(C#Cc3ccc[nH]3)nc2n1 22052442 GPOZRRMLVDLGAS-UHFFFAOYSA-N 308.344 3.086 30 40 DGEB in-vitro CCCNC(=O)[C@H](C)Nc1cccc(Oc2ccc(C#N)cn2)c1 95417570 FCENPDRCGXJVJZ-ZDUSSCGKSA-N 324.384 3.072 30 40 DGEB COc1cc(/C=N/Cc2ccccc2)ccc1O[C@H](C)C(=O)O 409020455 POLYIBMFNUJPNA-KZKLBEMASA-N 313.353 3.166 30 40 DGEB C[C@H](Cc1ccccc1Br)Nc1cc(C#N)ncn1 565518156 MGCNXRCDQOHCPJ-SNVBAGLBSA-N 317.190 3.154 30 40 DGEB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC)c(C#N)c1 225842482 REOHMWAOSKOPCG-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB Ic1ccc(/C=N/N=C/c2ccco2)cc1 16919241 CVWNSAVIRMTBTK-VOMDNODZSA-N 324.121 3.337 30 40 DGEB N#Cc1cccnc1NCc1ccc(OC[C@H]2CCCO2)cc1 52163274 SVPOBFBRTQMHBM-QGZVFWFLSA-N 309.369 3.123 30 40 DGEB Cc1nc2cc(N[C@H](C)C(=O)Nc3ccc(C#N)cc3)ccc2o1 21794870 MPQOTLFTSFPBPI-LLVKDONJSA-N 320.352 3.447 30 40 DGEB C=CCNc1ccc(-c2nc(-c3ccccn3)no2)cc1[N+](=O)[O-] 20898083 KRPQUIXFQLSTGP-UHFFFAOYSA-N 323.312 3.305 30 40 DGEB N#Cc1c(F)cccc1NCCNC(=O)CC1CCCCC1 47332774 RKTBWSOUOIEMEQ-UHFFFAOYSA-N 303.381 3.196 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(C)nc1C(C)C 54424784 QLXPQRCCHHESML-KRWDZBQOSA-N 310.401 3.296 30 40 DGEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1csc(C)n1)C2 107711646 PVCLIQFSKOWKLJ-IRXDYDNUSA-N 322.474 3.025 30 40 DGEB C#CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CCC3 2361473 WQYDQNYMZCLWFT-UHFFFAOYSA-N 316.451 3.248 30 40 DGEB C[C@H](/C=N/Nc1nnc(-c2ccccc2)c(O)n1)c1ccccc1 4158771 ZBJCAAFAJARFAV-KZKLBEMASA-N 319.368 3.446 30 40 DGEB COC(=O)CCC/C=C/CC1=C[C@@H](O[C@H]2CCCCO2)CC1=O 39304228 VDKRCABVOSBFSK-PQPFEFOTSA-N 322.401 3.087 30 40 DGEB C=CCN1CCC(NC(=O)N(C)[C@@H](C)c2ccccc2F)CC1 72270225 NLUVWPRICOFVIG-AWEZNQCLSA-N 319.424 3.179 30 40 DGEB COc1ccc(-c2nnc(NCc3ccc(C#N)cc3)o2)cc1 128847240 AIYUZKIEXVTHCZ-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB Oc1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCC3 12599846 PIMCDKVKGWGKFV-UFWORHAWSA-N 310.382 3.332 30 40 DGEB C[C@H]1CCc2c(sc(N(C)C(=O)C(F)(F)F)c2C#N)C1 226306973 YUQUSXNZIJZLKT-ZETCQYMHSA-N 302.321 3.270 30 40 DGEB COc1ccccc1C(=O)/C=C1\Nc2cc(C)ccc2OC1=O 101355523 KJFCWXDBEYSBQM-UVTDQMKNSA-N 309.321 3.101 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@]2(C)[C@@H]3C)cc1 4972831 KPRFTCRITSQKBM-UESBHGFSSA-N 306.431 3.085 30 40 DGEB N#Cc1cccc(NC(=O)c2cc(Br)ccc2O)c1 3159163 JUUZYMRCWYIJCO-UHFFFAOYSA-N 317.142 3.279 30 40 DGEB N#Cc1ccccc1CN1CCC[C@H](C(=O)Nc2ccccc2)C1 58169678 XWFIDFSQQVHNPY-SFHVURJKSA-N 319.408 3.409 30 40 DGEB Cc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1 3353068 HCTRCMCTFLMBMT-UHFFFAOYSA-N 322.364 3.099 30 40 DGEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1cc(C2CC2)[nH]n1 69009011 NIEJVERZCPICRX-UHFFFAOYSA-N 308.385 3.210 30 40 DGEB CC[C@@](C)(C#N)NC(=O)Cc1nc(-c2ccsc2)oc1C 69583552 OZVBBAGBCUAPDT-HNNXBMFYSA-N 303.387 3.063 30 40 DGEB CN1CCc2nc(Cl)c(C#N)c(-c3cccc(F)c3)c2C1 96511135 YQWDSEMMWZBIKO-UHFFFAOYSA-N 301.752 3.401 30 40 DGEB C=CCN1C(=O)CCC12CCN(Cc1ccc(C)s1)CC2 96228086 MNIGGYMFJWADDS-UHFFFAOYSA-N 304.459 3.200 30 40 DGEB C[C@@H](SCC(=O)NCC#N)c1ccc(OC(F)(F)F)cc1 69777929 YUFYVBLQZQDQAQ-SECBINFHSA-N 318.320 3.019 30 40 DGEB O=C1CCCC/C1=C(/Br)I 1636048 MCOGFXOCYOJSND-FNORWQNLSA-N 314.948 3.171 30 40 DGEB CS(=O)(=O)c1ccc(C(=O)/C=C/c2ccsc2)cc1F 78876746 GEDCMNYLIQOLFU-DUXPYHPUSA-N 310.371 3.187 30 40 DGEB C#CCOc1ccc(C[C@H]2SC(=O)N(CCCC)C2=O)cc1 6647737 VTDMFWMBHVPSHJ-OAHLLOKOSA-N 317.410 3.105 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccsc1 23957609 XUHRMJRGLLDGKY-LBPRGKRZSA-N 300.383 3.046 30 40 DGEB N#Cc1ccc(OC2CCN(C(=O)C3[C@H]4CCCC[C@H]34)CC2)cc1 102703125 PLZHFOMKFJMHPC-ROUUACIJSA-N 324.424 3.364 30 40 DGEB CCCCCCCCCCOC(=O)NCCSC(=N)N 104364905 PCFLTVSKUSGNGJ-UHFFFAOYSA-N 303.472 3.480 30 40 DGEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccc(Cl)cc2)CC1 100964811 HAQZVLLLONTIBB-QYGSMAHLSA-N 319.836 3.091 30 40 DGEB C[C@]12CC[C@H]3[C@@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118915700 HBNWWAPEFHXKKT-ADVLRGOMSA-N 318.457 3.240 30 40 DGEB in-vitro N#CC1(C(=O)NCCCOc2cccc3cccnc23)CCCC1 68391014 RTINABQMOCLWGE-UHFFFAOYSA-N 323.396 3.204 30 40 DGEB Cc1c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cccc1C(=O)O 408905271 WKNXUOOPQXPJAD-LZYBPNLTSA-N 300.270 3.058 30 40 DGEB C=CCN(c1cccc(OCC)c1)S(=O)(=O)c1ccccc1 224676635 TUGHNIJZEZQVJV-UHFFFAOYSA-N 317.410 3.467 30 40 DGEB Cc1cnn(Cc2ccc(NC(=O)N(CCC#N)C3CC3)cc2)c1 96434831 MQRSDRDTDIREEK-UHFFFAOYSA-N 323.400 3.150 30 40 DGEB CN(CC(=O)Nc1ccc(C#N)cc1)[C@H]1CCc2ccccc21 29483277 ASPZUNVGZIQDTH-SFHVURJKSA-N 305.381 3.116 30 40 DGEB N#Cc1cc(Cl)ccc1NCc1ccc(-n2ccnc2)nc1 69534108 LKHAVIMHNBIBEC-UHFFFAOYSA-N 309.760 3.404 30 40 DGEB N#Cc1ccccc1COC(=O)CCC(=O)c1ccc(F)cc1 5112349 INSOTPHVVNUWLN-UHFFFAOYSA-N 311.312 3.404 30 40 DGEB Ic1cccc(/C=N/c2ccccn2)c1 4529913 MKJKVGJTCWBBHA-OQLLNIDSSA-N 308.122 3.437 30 40 DGEB Cc1ccc(NC2=CC(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 100253619 QHNUPHNCVPCZAQ-UHFFFAOYSA-N 308.293 3.278 30 40 DGEB C=CCn1/c(=N/C(=O)COc2ccccc2)sc2ccccc21 100874272 MIVRAZKIRVHFFS-HNENSFHCSA-N 324.405 3.395 30 40 DGEB C#CCN[C@@H]1CCN(Cc2ccccc2)C[C@H]1c1ccccc1 248001956 OCLVGDHKPYKYSJ-LEWJYISDSA-N 304.437 3.268 30 40 DGEB COc1ccc(/C=N/C[C@@H]2OCCc3ccccc32)c(OC)c1 174647 YWIYTZMETRHFOP-GUBFPNNNSA-N 311.381 3.437 30 40 DGEB O[C@@](C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1 355776 CTPWWYHGDGXRIC-NRFANRHFSA-N 320.436 3.197 30 40 DGEB Cn1cccc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1 1241271 ZQAVVLNUBFZDDB-SXGWCWSVSA-N 317.805 3.108 30 40 DGEB C=C(C)CN(C)CC(=O)Nc1ccc(Br)cc1C 7680438 JUVQVKSMFCXAOO-UHFFFAOYSA-N 311.223 3.204 30 40 DGEB Cc1cc(NC(=O)Nc2cccc(OCCCC#N)c2)no1 56333662 QAOXQLUYDOHESD-UHFFFAOYSA-N 300.318 3.310 30 40 DGEB Cc1cc(NC(=O)/C=C/c2cccc(Cl)c2)n(CCC#N)n1 57996810 YZAWSWOVNIGFAD-VOTSOKGWSA-N 314.776 3.411 30 40 DGEB COc1cccc(N/C(N)=N/Cc2ccc3ccccc3n2)c1 69844829 DPXPWYKNJOJCQN-UHFFFAOYSA-N 306.369 3.170 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 78657821 BJTRSQNTXNMURA-NWDGAFQWSA-N 301.795 3.138 30 40 DGEB N#Cc1ccc(SCC(=O)NCC2CC2)cc1C(F)(F)F 96499903 LCVKOFHZFVNMBM-UHFFFAOYSA-N 314.332 3.195 30 40 DGEB O=C[C@H]1[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 225666757 YYFWHOWYBRBCND-ARFHVFGLSA-N 320.797 3.095 30 40 DGEB CCCCCCCCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408708315 XOIOTJZFJXYBNS-INIZCTEOSA-N 318.461 3.383 30 40 DGEB N#Cc1ccncc1C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 564160368 IKOYDLAWIYOALX-QZTJIDSGSA-N 315.376 3.414 30 40 DGEB CCn1c(=O)c(/C=N/c2cc(C)ccc2O)c(O)c2ccccc21 104835021 IYSQWUQRUDALEU-RGVLZGJSSA-N 322.364 3.492 30 40 DGEB N#CCc1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 8127038 DGGQADSRQPDUPO-UHFFFAOYSA-N 319.364 3.132 30 40 DGEB C=CCOc1cccc(NC(=O)COc2cccc(OC)c2)c1 55724358 LNMMUHDJLCLDAB-UHFFFAOYSA-N 313.353 3.278 30 40 DGEB Cc1nc(C#N)c(NC[C@@H](c2ccccc2Cl)N(C)C)o1 27990684 UMZIXNSNHUPTEG-AWEZNQCLSA-N 304.781 3.223 30 40 DGEB C=CC[C@H]1S/C(=N\N=C/c2ccc(C(C)(C)C)cc2)NC1=O 5010281 AJEFXFVPHQADEM-JVVDOCDTSA-N 315.442 3.482 30 40 DGEB COc1ccc(-n2cnnc2SCc2ccc(C#N)cc2)cc1 9336707 XIKRGSXGSPAWIQ-UHFFFAOYSA-N 322.393 3.440 30 40 DGEB COc1cc(C#N)ccc1Oc1ccc(N[C@@H]2CCOC2=O)cc1 71902659 BKWVWUCQJWYUNX-OAHLLOKOSA-N 324.336 3.087 30 40 DGEB C=CCNC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8271438 VXGCTRYVRXDIJM-QGZVFWFLSA-N 307.349 3.057 30 40 DGEB CC(C)/C(Cl)=N/OC(=O)Nc1nnc(C(F)(F)F)s1 8445356 UCHJWCDOSBDBSX-XRVIQIRUSA-N 316.692 3.314 30 40 DGEB Cc1cccc(NC(=O)COc2ccc(/C=N/O)cc2Cl)c1 409056666 NEWKSORQLQMZOZ-GIJQJNRQSA-N 318.760 3.474 30 40 DGEB CCCCN[C@H]1[C@H](CC)[C@H](CCC)C(C#N)(C#N)C1(C#N)C#N 34118456 GVWUVVGKPXKBNC-PMPSAXMXSA-N 311.433 3.268 30 40 DGEB CCOc1ccc(NC(=O)C2(OC)CCCCC2)cc1C#N 225805404 XAYVUGAQRDKPPM-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB C[Si](C)(C)c1cn[nH]c1/C=N\c1ccc(Br)cc1 225406032 AIWPNIXJUOKNSK-NVNXTCNLSA-N 322.282 3.468 30 40 DGEB CN(c1nccc(C#N)n1)[C@H]1C[C@@H](Oc2ccccc2)C1(C)C 575830934 HYCDWMNXZAVARX-JKSUJKDBSA-N 308.385 3.031 30 40 DGEB C[C@@H](CC#N)Sc1ccccc1NC(=O)Nc1ccn(C)n1 160030983 AAAVOJPQYPRRMX-NSHDSACASA-N 315.402 3.458 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C)cc2C)cc1 384273 OBARWVNFIATNPJ-UHFFFAOYSA-N 318.398 3.327 30 40 DGEB N#Cc1ccc(Oc2ccc(NC(=O)CCC(=O)O)cc2)cc1 271476 BOOQKWPAZAOIDV-UHFFFAOYSA-N 310.309 3.154 30 40 DGEB O=C1C[C@H](c2ccc(C(F)(F)F)cc2)C2=C(CCCC2=O)N1 1430761 ZUWZTXURWORWLZ-LLVKDONJSA-N 309.287 3.316 30 40 DGEB CCc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1 4453191 IQOUIGZAAFBTOB-AWEZNQCLSA-N 313.378 3.176 30 40 DGEB CCNC(=S)N/N=C/c1ccc(-c2cccc(Cl)c2)o1 6205757 IXMIIVSGYOGAPJ-RQZCQDPDSA-N 307.806 3.418 30 40 DGEB N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 7056129 KGYNYLKOZBPTNI-UHFFFAOYSA-N 312.394 3.238 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/C[C@@H]2CCCN3CCCC[C@@H]23)cc1 17610800 VCXCNOFLXXFITD-YQMBXKBSSA-N 301.390 3.278 30 40 DGEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(O)n[nH]c1N2 18195434 DJLCQTUDURXTRL-LBPRGKRZSA-N 315.760 3.333 30 40 DGEB Cc1ccccc1OCc1nc(C#N)c(NCc2ccncc2)o1 26580394 PEOHNYYZPKWKSS-UHFFFAOYSA-N 320.352 3.441 30 40 DGEB C=CCNC(=O)Nc1ccc(Oc2ccc(C)cc2OC)nc1 48240142 RTAFXDKGECPZNJ-UHFFFAOYSA-N 313.357 3.498 30 40 DGEB CCN(C[C@H]1CCCO1)C(=O)Nc1cc(C#N)cn1C(C)(C)C 171152714 TWEGDYPGGOMONE-CQSZACIVSA-N 318.421 3.148 30 40 DGEB C=CCCC[C@H](C)NC(=O)N1CCO[C@H](c2nc(C)cs2)C1 194348923 FNKHORWQFODZPA-JSGCOSHPSA-N 323.462 3.279 30 40 DGEB CC(C)CSc1nc(N)c(C#N)c(Cc2ccc(F)cc2)n1 223678727 KGQDWPAOIUUHGL-UHFFFAOYSA-N 316.405 3.408 30 40 DGEB C=CCSc1nc(N)c(C#N)c(COc2ccccc2C)n1 223682809 RWFVIRJRVOJZSU-UHFFFAOYSA-N 312.398 3.096 30 40 DGEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C 225859014 HDCHCWSUVRMKSP-AWEZNQCLSA-N 316.449 3.076 30 40 DGEB CCc1ccc(CC/C(O)=N/c2nc(CC(C)=O)ns2)o1 9014289 ULMCJPCKXMHGCI-UHFFFAOYSA-N 307.375 3.046 30 40 DGEB S=C(NCCc1ccccc1)N/N=C1/CCCc2ccccc21 33631315 PCTCEOODRZQDCP-UZYVYHOESA-N 323.465 3.434 30 40 DGEB N#CCCN(C(=S)Nc1cccnc1)c1ccccc1F 3333804 LOEFNJGTEVQXGK-UHFFFAOYSA-N 300.362 3.338 30 40 DGEB N#Cc1ccc(OCC(=O)N2CC=C(c3ccccc3)CC2)cc1 12981608 KWZOQLOZDJTKCB-UHFFFAOYSA-N 318.376 3.253 30 40 DGEB COC(=O)C[C@H](C#N)c1ccc(OC)c(OC2CCCC2)c1 4042444 BXPUWQRRZMYRCO-CYBMUJFWSA-N 303.358 3.187 30 40 DGEB C=C(C)CN1CCC(N[C@@H](C)Cc2ccccc2OC)CC1 95422049 BAYPAWVEHVFSGO-INIZCTEOSA-N 302.462 3.256 30 40 DGEB C/C(=N/Nc1ccc2nncn2n1)c1cc(Cl)cc(Cl)c1 4371145 IVDMBCRPCNBZMG-IUXPMGMMSA-N 321.171 3.267 30 40 DGEB C=CCn1c([C@H](C)NC(=O)c2ccccc2Cl)n[nH]c1=S 6556173 ZZGXTWSJPALZQN-VIFPVBQESA-N 322.821 3.271 30 40 DGEB CCn1nccc1C(=O)/C=C\c1cc(Br)ccc1O 6634708 PXVOOQLSCOTDMO-HYXAFXHYSA-N 321.174 3.267 30 40 DGEB Cc1ccc(CN(C)C(=O)COc2ccccc2C#N)c(C)c1 8097415 UGBGPHMXUFDNJB-UHFFFAOYSA-N 308.381 3.213 30 40 DGEB N#CCCN(C(=O)c1ccc2c(c1)CCCC2)C1CCOCC1 71889106 OAGAMPCOSHVLKE-UHFFFAOYSA-N 312.413 3.100 30 40 DGEB CC1(C#N)CCN(C(=O)N[C@@H](C2CCCC2)C(F)(F)F)CC1 408342535 XWUIFMWYERGGGB-LBPRGKRZSA-N 317.355 3.443 30 40 DGEB C=CCN(c1cccc(F)c1)S(=O)(=O)c1ccc(OC)cc1 224861710 IHAQOECBIDVSGV-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB N#CCC[C@H](C#N)COc1ccccc1C(=O)NC1CCCC1 95439101 HAIJHOLXOVVAPV-CQSZACIVSA-N 311.385 3.181 30 40 DGEB N#Cc1c(N)c(C#N)c(-c2ccccc2[N+](=O)[O-])c2c1CCCC2 5799744 ZXMFAYDJCDZSQK-UHFFFAOYSA-N 318.336 3.466 30 40 DGEB C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/NC(N)=S)cc21 208248735 NISAFVYNDNTGOW-ZBPACCJBSA-N 324.881 3.229 30 40 DGEB COc1ccc([C@@H](C#N)N(C)[C@H](C)[C@H](O)c2ccccc2)cc1 20112750 CADUSFUEVSHDTL-ZMYBRWDISA-N 310.397 3.314 30 40 DGEB biogenic N#Cc1ccc(Cn2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 40266311 VLKHHVVFXRDIPC-UHFFFAOYSA-N 321.767 3.484 30 40 DGEB COc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C 40934101 SEWZLIZAUPQMMM-RMKNXTFCSA-N 314.337 3.320 30 40 DGEB biogenic CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccc1 536313 UOYHSLPKHFHISU-KRWDZBQOSA-N 307.349 3.484 30 40 DGEB COC(=O)c1cnc([C@H](C#N)c2cccn2C)c2ccccc12 1388457 QHLALUDMSJJJFY-CQSZACIVSA-N 305.337 3.015 30 40 DGEB C[C@H]1CCCCN1CCCOc1cc([N+](=O)[O-])ccc1C#N 1661193 BIFOCDVXNPGDQP-ZDUSSCGKSA-N 303.362 3.110 30 40 DGEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=S 3186927 RCHAXXMRPYQUJW-QBFSEMIESA-N 320.464 3.444 30 40 DGEB C(=N/c1nnc[nH]1)\c1ccc(OCCOc2ccccc2)cc1 4510617 OCTWAKREODRTOE-LDADJPATSA-N 308.341 3.013 30 40 DGEB CCCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccnc1 4785809 PWDOPTJOMBQTSY-FHNWIRHTSA-N 323.487 3.249 30 40 DGEB COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1 5342770 QYPRBYLRUZASNE-WBAXXEDZSA-N 324.424 3.381 30 40 DGEB COc1cc(/C=C/C(=O)OCc2ccc(C#N)cc2)ccc1O 7565084 CEUFRCCKXDVSPD-VQHVLOKHSA-N 309.321 3.029 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(F)c(F)c1 9316305 YCWHDONBDNKAJP-JTQLQIEISA-N 302.280 3.242 30 40 DGEB C[C@H]1C[C@@H](C)CN(CC(=O)Nc2sc3c(c2C#N)CCC3)C1 12683867 LUSYUOQSMYBSMD-TXEJJXNPSA-N 317.458 3.025 30 40 DGEB C[C@H]1CCCc2c1nc(N)c(C#N)c2-c1ccc2c(c1)OCO2 19496690 SFMXXNZQRUITMI-JTQLQIEISA-N 307.353 3.371 30 40 DGEB CCOc1ccccc1/C=N/Nc1nc(C)c(C(C)=O)s1 33377259 LGVCGGMHLQKVPM-CXUHLZMHSA-N 303.387 3.499 30 40 DGEB Cc1ccc(/N=N/C(=N/Nc2nnn[nH]2)c2ccccc2)cc1 39502343 RJRORZLYYMQEIB-PVSZGKERSA-N 306.333 3.066 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)C1(c2ccc(F)cc2)CC1 45246375 BQDXSNRMHWKUSL-UHFFFAOYSA-N 308.356 3.388 30 40 DGEB CCCc1onc(C)c1/C(O)=N/S(=O)(=O)[C@@H](C)CC(C)C 95407453 RJRWPYFXFBHYOZ-JTQLQIEISA-N 316.423 3.005 30 40 DGEB Cc1ccc(C(=O)[C@H](C#N)C(=O)N[C@@H](C)c2ccccc2)s1 103503726 ARRXLDKGKZIMNN-JSGCOSHPSA-N 312.394 3.256 30 40 DGEB C#CCOC(=O)c1ccc(OCc2ccccc2C)c(OC)c1 216809025 KQLUABSKISUBRX-UHFFFAOYSA-N 310.349 3.373 30 40 DGEB CCO[C@@](C)(C(=O)Nc1ccc(OC(C)C)cc1C#N)C1CC1 225836607 NKZCIWQKVFGYFK-GOSISDBHSA-N 316.401 3.489 30 40 DGEB CCN(Cc1ccccc1)c1ccc(/C=N/n2cnnc2)cc1 3255066 QEILUOIKPLCTBD-CIAFOILYSA-N 305.385 3.187 30 40 DGEB C=CCOc1ccc(/C=C/C(=O)O[C@@H]2CCCCC2=O)cc1 7977295 CBEMWIGSKNGJFR-XLNAKTSKSA-N 300.354 3.320 30 40 DGEB N#Cc1ccc(NC(=O)COCc2ccccc2Cl)cc1 21502660 KYGRYIRUAMREBF-UHFFFAOYSA-N 300.745 3.367 30 40 DGEB CC(=O)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 23814210 ORTMJVVIOIMIKM-UHFFFAOYSA-N 319.408 3.083 30 40 DGEB Cc1ccccc1/C=N/O[C@@H](C)C(=O)NCC1CCCCC1 40159336 WXFKBGDTVZXJTI-NPRIEWAGSA-N 302.418 3.431 30 40 DGEB COc1ccc([C@H](C)Sc2ncc(C#N)c(N)n2)cc1Cl 69740101 SUWHRIRCAADRHP-QMMMGPOBSA-N 320.805 3.446 30 40 DGEB COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1NC(C)=O 71892678 BXINDKVCEIIVNK-SOFGYWHQSA-N 320.348 3.421 30 40 DGEB C[C@H](CC#N)N(C)C(=O)Nc1cc(F)cc(N2CCCC2)c1 86284943 DKBLHYJSWGWZCT-GFCCVEGCSA-N 304.369 3.192 30 40 DGEB C[S@@](=O)Cc1cccc(NCc2cc(F)ccc2C#N)c1 95990852 BOSLREHWHALVBH-NRFANRHFSA-N 302.374 3.188 30 40 DGEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2ccccc2n1 96041531 UNJNNEAMONPGBJ-XUVXKRRUSA-N 324.424 3.169 30 40 DGEB Cc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1C 100102445 KIGIMGJCAZILRU-FPLPWBNLSA-N 313.397 3.373 30 40 DGEB C[C@H](Oc1ccc(S(C)(=O)=O)cc1)c1cccc(C#N)c1 189805800 OGXKTUIQXMXVIA-LBPRGKRZSA-N 301.367 3.102 30 40 DGEB C=CCC[C@H](C)NC1CCN(C(=O)NC2CCCCC2)CC1 195561725 BBNDRVSUKDUUFC-HNNXBMFYSA-N 307.482 3.437 30 40 DGEB COCc1cc(C)n(Cc2ccc(F)cc2Cl)c(=O)c1C#N 408609347 ZSUOELKREIISTB-UHFFFAOYSA-N 320.751 3.016 30 40 DGEB C#C[C@H]1CCCN(C(=O)Cc2c[nH]c3cccc(Cl)c23)C1 521396744 INMSDVCCINHZAJ-LBPRGKRZSA-N 300.789 3.236 30 40 DGEB CC(C)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 3458873 SKBHGVOAYZQKJB-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 3474595 MIOJXKAVFIWGSS-UHFFFAOYSA-N 314.728 3.007 30 40 DGEB Cc1ccc(CN(C)CCC(=O)Nc2sccc2C#N)cc1 8943079 VDDCXDNCJBCEEW-UHFFFAOYSA-N 313.426 3.389 30 40 DGEB N#CCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 16741711 QGWVQQIVEBPNSL-UHFFFAOYSA-N 324.818 3.336 30 40 DGEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(C(=O)O)cc1)C2 49537251 QXHBIBDHMSLBHT-AUWJEWJLSA-N 324.332 3.224 30 40 DGEB biogenic Clc1ccc(CSc2nncn2/N=C/[C@H]2CCOC2)cc1 54292405 WUBZDHXCAJZZDN-KOSUEXCASA-N 322.821 3.094 30 40 DGEB N#C[C@H](NC(=O)C[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1 68457144 YIGDTSRTOVUYMK-MFKMUULPSA-N 313.184 3.243 30 40 DGEB CCOc1ccccc1Oc1ccccc1C(=O)N(C)CC#N 75093758 BWSMNNLXVOWJIC-UHFFFAOYSA-N 310.353 3.473 30 40 DGEB C=C(C)CN1C(=O)C[C@](C)(c2ccc(Br)cc2)C1=O 89508424 BDXOBUKEDIAFSF-OAHLLOKOSA-N 322.202 3.042 30 40 DGEB CC[C@H](CC#N)NC[C@@H](CC(F)(F)F)NC(=O)OC(C)(C)C 585086306 STDAPIFPOHXLSU-GHMZBOCLSA-N 323.359 3.114 30 40 DGEB Cc1ccc(C[C@H](C#N)Sc2nnnn2-c2ccccc2)cc1 12785948 RBJCNXDMLCGIEP-MRXNPFEDSA-N 321.409 3.198 30 40 DGEB CCOc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 19790539 VNUAROAVXUOXEL-PGMHBOJBSA-N 323.440 3.237 30 40 DGEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(SC)cc1 39560694 SGBWOGRCJGXWOP-YESZJQIVSA-N 302.487 3.395 30 40 DGEB biogenic,in-vitro N#Cc1ccc(CSCC(=O)[C@H](C#N)c2ccccn2)cc1 49457932 OAWDHTXIRLECQD-OAHLLOKOSA-N 307.378 3.063 30 40 DGEB N/C(Cc1ccccc1)=N\OCc1cc(-c2ccccc2)no1 58370845 BJJHUCCQEOCMIJ-UHFFFAOYSA-N 307.353 3.373 30 40 DGEB Cc1ccccc1-n1ncc(C(=O)N[C@H](C#N)CC(C)C)c1C 69897783 FZMRRUCTDWPZAQ-HNNXBMFYSA-N 310.401 3.157 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)cc1O 71916326 ZEWVSGNMCUMWMK-KRXBUXKQSA-N 320.348 3.483 30 40 DGEB COc1cccc(NC(=O)N(CCC#N)Cc2cccnc2)c1 72306104 FNOUWGQQASKUTK-UHFFFAOYSA-N 310.357 3.038 30 40 DGEB CC(C)S(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 78657814 BJTRSQNTXNMURA-VXGBXAGGSA-N 301.795 3.138 30 40 DGEB C[C@H](Sc1ncc(C#N)c(N)n1)c1ncc(C(C)(C)C)o1 84667925 LATDWXJNVWYDBG-QMMMGPOBSA-N 303.391 3.069 30 40 DGEB CN(c1nc(CN(CCC#N)CC2CCC2)cs1)C1CC1 95968216 OIUSKERVGSQRBK-UHFFFAOYSA-N 304.463 3.257 30 40 DGEB C[C@@H](C#N)NC(=O)c1ccc(Br)cc1C(F)(F)F 95988957 MTRBRBWRRPUGAA-LURJTMIESA-N 321.096 3.110 30 40 DGEB CCN(Cc1cccc(C#N)c1)C[C@H]1COc2ccccc2O1 96403141 FYCWFFKJLDSNJQ-KRWDZBQOSA-N 308.381 3.220 30 40 DGEB N#C[C@H](C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1 97113068 VQHRDLALXRVTGF-VIFPVBQESA-N 309.222 3.125 30 40 DGEB CC(=O)Oc1ccc2c(c1)Cc1cc(/N=C3/C=CC(=O)O3)ccc1-2 104261223 XTBYJCPDVCPHCP-ZZEZOPTASA-N 319.316 3.326 30 40 DGEB CS[C@@H]1CC[C@@H](N(C)CCC(=O)Nc2ccccc2C#N)C1 107145897 FALMGYAFFSLWQA-HUUCEWRRSA-N 317.458 3.103 30 40 DGEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cccc(O)c1 408871262 YZTAVWPBCTVXRD-ZROIWOOFSA-N 314.341 3.423 30 40 DGEB Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C 3448689 OFUZCDFCXCZGIJ-BLLLJJGKSA-N 308.809 3.470 30 40 DGEB N#Cc1c(NCc2ccc(C(=O)O)o2)sc2c1CCCC2 8729730 USSSQYNZTUYLIQ-UHFFFAOYSA-N 302.355 3.402 30 40 DGEB N#Cc1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1 12924657 ZBTTXKPEALRDNN-UHFFFAOYSA-N 324.365 3.241 30 40 DGEB C/N=C1\S/C(=C\c2ccc(OC)c3ccccc23)C(=O)N1C 13881651 SVKDZCHHUMTGHD-YBKXKOAPSA-N 312.394 3.380 30 40 DGEB CCCn1ccnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1 23138697 FLAAYVCGIABLPX-LLVKDONJSA-N 320.443 3.027 30 40 DGEB COc1ccc(CN2CCCN(c3ccccc3C#N)CC2)cc1 24990590 HBLBQZKTNOGZLR-UHFFFAOYSA-N 321.424 3.279 30 40 DGEB COc1ccc(C)cc1CO/N=C/c1ccccc1[N+](=O)[O-] 32741485 MHYUXNAAWXBKJQ-LICLKQGHSA-N 300.314 3.463 30 40 DGEB N#CCSc1ccccc1NC(=O)CSc1nccs1 48874601 NXLCRLLVXJCACP-UHFFFAOYSA-N 321.452 3.490 30 40 DGEB C#CC[C@H](OC(=O)Cc1ccc(C)c(OC)c1)c1ccccn1 68594888 ZBEADBWQJSBXHU-KRWDZBQOSA-N 309.365 3.249 30 40 DGEB CC(C)(C#N)CCC[S@](=O)c1ccc2c(c1)OCCCO2 78987504 OAWJLCWXRVNSKO-OAQYLSRUSA-N 307.415 3.285 30 40 DGEB CC(C)(C)OC(=O)N1CCC(Sc2cc(C#N)ccn2)CC1 85332970 LRVBXAOOMPLXTD-UHFFFAOYSA-N 319.430 3.445 30 40 DGEB O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2c(O)ccc(O)c21 100253829 TYEXJNWNPHKAAX-UHFFFAOYSA-N 316.696 3.006 30 40 DGEB COc1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@H]3C4)nc2c1 100965093 CAMKXDXQEMZMQQ-NKNAGSKWSA-N 303.387 3.292 30 40 DGEB CCCCCCCCCCNC(=O)CS[C@H](C)C(=O)O 100978093 ADYWYZHUPXOFEW-CYBMUJFWSA-N 303.468 3.450 30 40 DGEB N#Cc1cnc2c(Br)cccc2c1NCCCCO 225644556 FCCICFYZLOIPQR-UHFFFAOYSA-N 320.190 3.053 30 40 DGEB N#Cc1cnc(NC[C@@H](O)c2ccc(-c3ccccc3)cc2)cn1 302376805 HISYRAMJGLGWHK-GOSISDBHSA-N 316.364 3.161 30 40 DGEB C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1 1253279 RFFJDSXWABTUKD-UHFFFAOYSA-N 306.429 3.166 30 40 DGEB CSc1ccc(O[C@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 1725343 AKHMIBKOJGUATQ-UONOGXRCSA-N 316.444 3.075 30 40 DGEB CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccccc1 4785745 FNWSPVBNFUQUJK-MFVBVHDHSA-N 308.472 3.464 30 40 DGEB CC(=O)Nc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 5291485 VWDLGJCAGOFXAB-JXMROGBWSA-N 310.309 3.449 30 40 DGEB Cc1nc(SCC(=O)Nc2ccccc2C#N)nc(C)c1C 7253376 WQNVURTUEXZMPL-UHFFFAOYSA-N 312.398 3.004 30 40 DGEB N#Cc1cccc(C(=O)NCc2ccc(N3CCCC3)cc2)c1 28046832 YTNOXYOXEGZTGU-UHFFFAOYSA-N 305.381 3.088 30 40 DGEB Cc1c(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1C 38194875 CQDBEGKDODDPRN-ZDLGFXPLSA-N 309.329 3.236 30 40 DGEB N/C(=N\Cc1ccc(Cl)nc1)Nc1ccc2c(c1)CCC2 69529006 BROJBZOQTCKMIV-UHFFFAOYSA-N 300.793 3.151 30 40 DGEB COc1ccc2[nH]cc(CC(=O)O[C@H]3CCCC[C@@H]3C#N)c2c1 78612023 NOKQEJIITUJFMU-PXAZEXFGSA-N 312.369 3.345 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OCC#N)cc1 100201633 CQPULAURDLPZIY-QGOAFFKASA-N 317.348 3.395 30 40 DGEB COc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1OC 225960605 PMHSVZHMYDODNL-GOSISDBHSA-N 310.353 3.124 30 40 DGEB C[C@@H]1CC(C)(C)C[C@@H]1NC1CCN(c2ccc(C#N)cn2)CC1 252483474 FCFBLBROTPVUBS-PBHICJAKSA-N 312.461 3.336 30 40 DGEB CCn1nc(C)c(/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)c1C 408974261 DPVYXKBIQYZUHO-LICLKQGHSA-N 315.377 3.245 30 40 DGEB CC(C)OC(=O)COc1ccc(/C=N\c2cccc(O)c2)cc1 409189358 JZBWBRVZTLTFLL-ODLFYWEKSA-N 313.353 3.473 30 40 DGEB CCc1ccc2c(c1)/C(=N/NC(=S)Cc1ccccc1)C(=O)N2 3166163 ISYAYKVZACELSK-UHFFFAOYSA-N 323.421 3.065 30 40 DGEB CC(C)Cc1nc(NCCCN(C)C)c(C#N)c2c1CCCC2 6756525 VIDOVSHTNPNIOU-UHFFFAOYSA-N 314.477 3.394 30 40 DGEB N#Cc1ccc(CSCCN2C(=O)c3ccccc3C2=O)cc1 6881075 AWFYXXHSRXCHJN-UHFFFAOYSA-N 322.389 3.088 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(O)c1 8720513 HLWRGANCGHLVIB-KRWDZBQOSA-N 310.353 3.153 30 40 DGEB O=C(/C=C/Sc1nnnn1-c1ccccc1)c1ccccc1 19944783 UQWCUYTYCUMUJQ-VAWYXSNFSA-N 308.366 3.151 30 40 DGEB CCNC(=S)N/N=C\c1cc(C)n(-c2ccc(C)cc2)c1C 34840641 OHOMJTPFKPTECZ-ODLFYWEKSA-N 314.458 3.220 30 40 DGEB C=C(C)CN(CC)C(=O)CSc1nncc2ccccc12 40494197 CFLZLADTNINUKI-UHFFFAOYSA-N 301.415 3.147 30 40 DGEB CCN(Cc1ccccc1[N+](=O)[O-])C(=O)c1cccc(C#N)c1 40512623 WBYJNRYVIAUNGN-UHFFFAOYSA-N 309.325 3.129 30 40 DGEB N#CCCN(Cc1cccnc1)C(=O)[C@@H]1CCCc2ccccc21 58341201 HEJNHAKCOTWQBF-LJQANCHMSA-N 319.408 3.444 30 40 DGEB N#Cc1ccccc1N1CCCN(C(=O)C2[C@H]3CCCC[C@H]23)CC1 101401758 FFCXQJNTGFHQRG-IRXDYDNUSA-N 323.440 3.033 30 40 DGEB C#Cc1cccc(N(C)C(=O)c2ccncc2Br)c1 152323246 OGIZMFIHYXCUOV-UHFFFAOYSA-N 315.170 3.102 30 40 DGEB CSc1ccccc1C(=O)N(CCC#N)Cc1ccccn1 194351032 VXPAOMZCUQEQFD-UHFFFAOYSA-N 311.410 3.360 30 40 DGEB N#C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 225661513 HUQBTTGQIROQLR-HRCADAONSA-N 317.797 3.419 30 40 DGEB COc1ccc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)cc1 408732493 VUBJSNVNRUDJSU-HNNXBMFYSA-N 304.415 3.264 30 40 DGEB N#Cc1cc(F)c(C(=O)N2CCOCC23CCCCC3)c(F)c1 556805330 KCOBJORTSKSZJL-UHFFFAOYSA-N 320.339 3.012 30 40 DGEB COc1ccc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c1 28875287 SBCPCSMIKOJCKF-ZZXKWVIFSA-N 312.321 3.329 30 40 DGEB COC(=O)c1sccc1NC(=O)/C=C/c1ccc(C#N)cc1 8944070 UDGWAQIWRMHHPU-VOTSOKGWSA-N 312.350 3.058 30 40 DGEB COc1ccc(/N=C\c2cccn2-c2cccc(C(=O)O)c2)cn1 409106778 UHHVEBJLNPWILF-UNOMPAQXSA-N 321.336 3.330 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CC[C@H]3CCC[C@@H]2O3)c([N+](=O)[O-])c1 43761608 GPDMNACHBQVVGQ-CYAVNGHBSA-N 320.305 3.002 30 40 DGEB CC[C@@H](CC#N)NC(=O)c1ccc(Nc2nccs2)cc1F 585135371 FVHOCQAXYBOYPE-JTQLQIEISA-N 318.377 3.448 30 40 DGEB Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1ccccc1)O2 20573510 QDXUHNUSENKIPU-YBEGLDIGSA-N 309.365 3.378 30 40 DGEB C=C(CC/C=C(\C)CO)[C@H]1CC=C(CO)[C@@H](OC(=O)C(C)C)C1 2332241403 FQJGXTPECJIWBM-DOAMCODZSA-N 322.445 3.158 30 40 DGEB C#CCOc1ccc([C@@H]2CC(O)=Nc3nc(NC)sc32)cc1 61720642 QMGRTTLWGQGTLI-LBPRGKRZSA-N 313.382 3.320 30 40 DGEB CCCCCCCCCCSc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1 1574524 BATGFYRRVUTLOQ-UHFFFAOYSA-N 324.450 3.172 30 40 DGEB O=C1C(=O)[C@H](CCc2ccccc2)C(=O)/C1=C\c1ccccc1 104141513 RIIOFXCSIBZUIM-VAFHRPCXSA-N 304.345 3.040 30 40 DGEB CCCCN1C(=N)[C@]2(C#N)[C@@H](CCC)[C@@H](CC)[C@@H]1C2(C#N)C#N 100707533 UKTZBCUTMRGKSZ-FSZRXZPDSA-N 311.433 3.448 30 40 DGEB C[C@@H](Sc1ccc(C#N)c(C(F)(F)F)c1)C(=O)N(C)C 95997472 AQTQQDVPNKBFOM-MRVPVSSYSA-N 302.321 3.146 30 40 DGEB C#CCOC(=O)/C=C/c1cc(Cl)c(Cl)c([N+](=O)[O-])c1 216929302 LMIJYEICAARPJM-ONEGZZNKSA-N 300.097 3.091 30 40 DGEB CCOc1ccc(CNc2oc(CC)nc2C#N)cc1OC 80344529 VVODQCSLDIUQOQ-UHFFFAOYSA-N 301.346 3.128 30 40 DGEB CCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225796953 YBSPGSGYYSPTMI-KRWDZBQOSA-N 304.390 3.489 30 40 DGEB CCN(CC)/C(N)=N/Cc1cc(Oc2ccc(F)cc2)ccn1 195535121 YDUULTGPPBVSCU-UHFFFAOYSA-N 316.380 3.170 30 40 DGEB N#CCCN1CCO[C@@H](c2cc(F)c(Cl)cc2Cl)C1 69632289 UXVXKLOVKANXLI-CYBMUJFWSA-N 303.164 3.419 30 40 DGEB CC1(C)OB(c2ccc([C@@H](O)c3ccccc3)cc2)OC1(C)C 169974899 KTGUGSQWEASZFS-KRWDZBQOSA-N 310.202 3.068 30 40 DGEB N#CC1(c2ccccc2)CCN(c2nnc(C3CC3)s2)CC1 1888901134 YMLBMDPYXVOSOY-UHFFFAOYSA-N 310.426 3.477 30 40 DGEB CCCc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N 4038675 OCDMGUHTSHEJDJ-UHFFFAOYSA-N 301.353 3.497 30 40 DGEB Cc1ccc2c(c1)/C(=N/O)C(=O)N2Cc1ccc(Cl)cc1 5750919 RBHVZSZLURHBGN-SDXDJHTJSA-N 300.745 3.374 30 40 DGEB C=CCn1nnnc1NCc1cccc(OCc2ccccc2)c1 6856465 XZXROODVKKVIPY-UHFFFAOYSA-N 321.384 3.050 30 40 DGEB C[C@H]1Sc2ccc(C(=O)Oc3ccccc3C#N)cc2NC1=O 7780293 WBOAEVTXIKEQQU-SNVBAGLBSA-N 324.361 3.210 30 40 DGEB C#CCNC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1 8388795 MCNQASHKNUZGTH-UHFFFAOYSA-N 306.387 3.096 30 40 DGEB N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2ccccc2)c1 12921710 IWCKQNLMLJBOGY-QGZVFWFLSA-N 312.394 3.084 30 40 DGEB C=CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1F 58195198 FMNSTVRFGGWYOL-UHFFFAOYSA-N 323.371 3.250 30 40 DGEB O=C(O)COc1ccc(/C=N/Nc2ccccc2)cc1Cl 59248882 ZDQNBIQZJHVWIB-RQZCQDPDSA-N 304.733 3.249 30 40 DGEB N#Cc1ccccc1C(=O)c1ccc(CN2CCSCC2)cc1 85651234 UZMQNADVVBQFRH-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB CCn1cc(C(=O)N[C@H](C#N)c2cc(Cl)cc(Cl)c2)cn1 95397190 ACGJJUYHHSIEBN-CYBMUJFWSA-N 323.183 3.204 30 40 DGEB COC(=O)[C@@H](Sc1cc(C#N)ccn1)c1ccc(F)cc1 96409769 MLCAMHLGGSGPML-AWEZNQCLSA-N 302.330 3.099 30 40 DGEB CCOc1cccc(NC(=O)Nc2cc(C)n(CCC#N)n2)c1 275468749 AKQLVBSWVBDNGW-UHFFFAOYSA-N 313.361 3.148 30 40 DGEB N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccc2c(c1)OCO2 411785 ZEAADEUPLNSMLA-INIZCTEOSA-N 318.332 3.435 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1cccs1 4770191 PZDIBCCRARWWFI-GFCCVEGCSA-N 316.386 3.353 30 40 DGEB C[C@@H](OC(=O)CC1CCCCC1)C(=O)Nc1cccc(C#N)c1 24751299 IPVYVIGFQOMCBS-CYBMUJFWSA-N 314.385 3.399 30 40 DGEB Cc1cc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc2[nH]1 31721912 HXJXHCMSSJNUNA-UHFFFAOYSA-N 311.366 3.149 30 40 DGEB O/C(CCCOc1ccccc1)=N\c1nc(C(F)(F)F)n[nH]1 36744333 JDMHUWFVUZNKCP-UHFFFAOYSA-N 314.267 3.271 30 40 DGEB C[C@H](C1CC1)N(CCC#N)C(=O)c1cccc(-n2cccn2)c1 71909762 IFJBWSUHOIHOLK-CQSZACIVSA-N 308.385 3.027 30 40 DGEB OC[C@H]1CCCC[C@H]1NCC#Cc1ccc(C(F)(F)F)cc1 95941247 ZQPOFNFRYLCGAM-GDBMZVCRSA-N 311.347 3.198 30 40 DGEB CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC#N 96193290 URWNGELIOLMYMI-LGMDPLHJSA-N 317.348 3.395 30 40 DGEB Cc1ccc(Cn2nc(Cc3ccc(F)cc3)c(C#N)c2N)cc1 225846008 GSZJDDMTNJSMGS-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB CC(=O)[C@@H]1[C@H](O)C[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 4758356 XKEBETFOZIMSAO-XUBFPOGISA-N 316.441 3.304 30 40 DGEB CCCC[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4844252 XNJVUROAEYBHLY-KFZJALRRSA-N 312.373 3.013 30 40 DGEB CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(Cl)C1 1400579 RNGIHIDDRKFLNL-UHFFFAOYSA-N 312.818 3.342 30 40 DGEB CCn1c(=O)c(/C=N/c2ccccc2OC)c(O)c2ccccc21 103461982 NAWVSFHMSHIDSX-UDWIEESQSA-N 322.364 3.486 30 40 DGEB C=CCn1cc(C(=O)Nc2c3c(nn2C)CCC3)c2ccccc21 65893896 DORUEOSHTIIOCI-UHFFFAOYSA-N 320.396 3.302 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)cc1 8704157 UHZVODZTQZTMCK-UHFFFAOYSA-N 305.337 3.159 30 40 DGEB CC[C@@](C)(CCCNC(=O)C1(C#N)CCCCC1)C1OCCO1 72306330 RIDCNICJPVYHGB-KRWDZBQOSA-N 322.449 3.146 30 40 DGEB C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1 5706970 VJEYGFIUNKNUPI-UYRXBGFRSA-N 316.474 3.111 30 40 DGEB Cc1cccc(C)c1NC(=O)C(=O)CC(=O)/C=C\c1ccccc1 17216068 FQVCPZHNWQFZFA-QXMHVHEDSA-N 321.376 3.484 30 40 DGEB CCOC(=O)c1ccc(/N=C/C(Cl)=C(\Cl)C(=O)O)cc1 1556446 RFKQBCRSEOQRNQ-XVCWLYTKSA-N 316.140 3.339 30 40 DGEB C=CCNC(=O)Nc1ccccc1NC(=O)c1ccsc1 38490169 KGPXTMNFRXSLIL-UHFFFAOYSA-N 301.371 3.308 30 40 DGEB C=CCn1c(CCNC(=O)c2ccccc2)nc2ccccc21 201069 BIQPMRYYBUZBRV-UHFFFAOYSA-N 305.381 3.195 30 40 DGEB CCOC(=O)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O 353764 QFBYDPWTDQSJKQ-LICLKQGHSA-N 314.297 3.228 30 40 DGEB C/C(=N\Nc1ncnc2ccccc12)c1ccccc1C(=O)O 12492339 FWJXYANJYJXABT-RGVLZGJSSA-N 306.325 3.164 30 40 DGEB CN(C)c1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 3190018 JOGCLTLWRVEPKX-CQSZACIVSA-N 313.397 3.426 30 40 DGEB C[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 12521582 JSYGJIAGELUBRP-JTQLQIEISA-N 311.297 3.368 30 40 DGEB C=CCn1c(S[C@H](C)C#N)nc2ccc(Cl)cc2c1=O 3369994 XVXKSAWSTMNHRD-SECBINFHSA-N 305.790 3.240 30 40 DGEB Cc1noc(-c2ccc(C(=O)N(C)c3cccc(C#N)c3)cc2)n1 58098483 PKEZCAYSVIDRPZ-UHFFFAOYSA-N 318.336 3.193 30 40 DGEB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1ccc(O)cc1 110700996 OHJAGAAMBAWEFA-NTEUORMPSA-N 314.341 3.423 30 40 DGEB CCc1ccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637412 ZLWHYBFOLKBMHO-RHSMWYFYSA-N 316.364 3.280 30 40 DGEB Clc1cc2c(cc1/C=N/Nc1nc3ccccc3[nH]1)OCO2 5642724 FCILPBSLQXNLSD-REZTVBANSA-N 314.732 3.391 30 40 DGEB Cn1cc(C/C(O)=N/c2nc(C(F)(F)F)n[nH]2)c2ccccc21 68423405 WIZUZHCPMDTBDS-UHFFFAOYSA-N 323.278 3.146 30 40 DGEB COc1ccc(CN(C)Cc2cc(C#N)ccc2F)cc1OC 71881438 NIZLKNZLVULOJX-UHFFFAOYSA-N 314.360 3.347 30 40 DGEB C[C@@H](Sc1nccn1C1CC1)C(=O)Nc1ccccc1C#N 8710098 SYGLZYQPURQZPI-LLVKDONJSA-N 312.398 3.209 30 40 DGEB C=C(C)CN1CCC(N[C@@H](C)c2ccc(OC)cc2OC)CC1 95967764 BUUGWSYYZCXXRA-HNNXBMFYSA-N 318.461 3.395 30 40 DGEB CN(C(=O)[C@H]1C[C@H]1c1ccco1)c1cc(C#N)c2ccccc2n1 75091855 CXEAEDTYXWONCP-CABCVRRESA-N 317.348 3.466 30 40 DGEB COc1ccc(OC)c(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c1 35415729 RBGRANQXDHFLGL-RQZCQDPDSA-N 316.313 3.377 30 40 DGEB N#Cc1cccc(CNCc2cnn(Cc3ccccc3)c2)c1 30907650 WPHYEWDYFIDPSY-UHFFFAOYSA-N 302.381 3.093 30 40 DGEB CSc1ccc(O[C@@H](C)C(=O)[C@H](C#N)c2ccccn2)cc1 96420360 VHIOBPDQTUSHRJ-SWLSCSKDSA-N 312.394 3.447 30 40 DGEB Cc1nn(-c2ccccc2)c(O)c1/C=N/N(C)c1ccccc1 96900805 KLUSYUDNDRLVCA-CPNJWEJPSA-N 306.369 3.357 30 40 DGEB N#Cc1ccc(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc1 585141941 JKSZASXQZNOKKF-UHFFFAOYSA-N 322.368 3.241 30 40 DGEB N#Cc1ncccc1N1CCC(N2CCc3sccc3C2)CC1 1776000471 HLYCSYICYKIAMT-UHFFFAOYSA-N 324.453 3.042 30 40 DGEB Brc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 98652 VIFOGHWJDVISBD-REZTVBANSA-N 317.146 3.183 30 40 DGEB C[C@@H]1C[C@@H](C)CN(/C=C(\Br)C(=O)C(F)(F)F)C1 102606212 RZTCWGHNFVZSEU-UYBBYJHHSA-N 314.145 3.332 30 40 DGEB CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N 4301906 RAGRANDXUKZFKB-UHFFFAOYSA-N 304.781 3.230 30 40 DGEB CC(C)(C)[C@@H]1CC(C(F)(F)F)(C(F)(F)F)O[S@@](=O)O1 5022143 CWBMAFPHJLDATR-QJWWWBAISA-N 314.247 3.280 30 40 DGEB Cc1ccc2oc(/C=[N+](\[O-])c3ccc(N(C)C)cc3)cc(=O)c2c1 5394500 AYRFUXPKTFPXCA-MTJSOVHGSA-N 322.364 3.428 30 40 DGEB N#Cc1cccnc1SCC(=O)Nc1cccc(Cl)c1 7051382 XHELRXFRMXBPDU-UHFFFAOYSA-N 303.774 3.337 30 40 DGEB CCn1c(SCC#N)nc2scc(-c3ccco3)c2c1=O 8987804 KJTFMPBZLHKBHQ-UHFFFAOYSA-N 317.395 3.354 30 40 DGEB O=C(O)COc1ccccc1/C=C1\Sc2ccccc2C1=O 17167128 UQQZDCWZCKBBOR-DHDCSXOGSA-N 312.346 3.480 30 40 DGEB N=C(N)N/N=C\c1ccc(OCc2cccc3ccccc23)cc1 33362273 SKTPXAMCYVFMEG-UUYOSTAYSA-N 318.380 3.236 30 40 DGEB N/C(COc1ccccc1)=N\OCc1ccc(F)cc1Cl 58078703 YGCLTBXNDJOXGD-UHFFFAOYSA-N 308.740 3.347 30 40 DGEB N#Cc1ccc(OCC(=O)N2CCC[C@@H]2c2ccc(O)cc2)cc1 58244775 BXWWMMXELSWOGQ-GOSISDBHSA-N 322.364 3.006 30 40 DGEB CSC[C@H](CCO)Nc1c(C#N)cnc2ccc(Cl)cc12 76063226 ZFDPFWFKFNOECM-LBPRGKRZSA-N 321.833 3.286 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccc(O[C@@H]2CCOC2)cc1 95399956 FKKGHPWCSXAWPP-MRXNPFEDSA-N 304.390 3.284 30 40 DGEB C=CCOc1ccccc1/C=C1/SC(N2CCCC2)=NC1=O 2411000 PYWJZKCKBZVXTD-NTCAYCPXSA-N 314.410 3.318 30 40 DGEB C=CCC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O 5385149 TUMMFTBRTOFPNA-HOCLYGCPSA-N 315.413 3.158 30 40 DGEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2 5595308 YASSUQGNEXYLNC-DHDCSXOGSA-N 324.361 3.307 30 40 DGEB C[C@](C#N)(NC(=O)CSc1ccc2ccccc2n1)C1CC1 5627262 UGNGQSKNEMFBKL-QGZVFWFLSA-N 311.410 3.135 30 40 DGEB Cc1noc(C)c1CCC(=O)Nc1ccc(C#N)c(Cl)c1 6881648 DSVCLINBKUWFIJ-UHFFFAOYSA-N 303.749 3.388 30 40 DGEB Cc1c(Cl)cccc1NCC(=O)NC1(C#N)CCCCC1 15290616 PEGDNVFYLUSJRZ-UHFFFAOYSA-N 305.809 3.403 30 40 DGEB N#Cc1ccccc1S(=O)(=O)Nc1cccc(Cl)c1F 16100703 MKMUPSSMYKLDPW-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2CCCOc1ccccc1 46084937 AILIPDSEDGDRGP-JZJYNLBNSA-N 324.380 3.297 30 40 DGEB Cc1cc(C)c2ncc(C#N)c(N3C[C@@H]4CCC[C@H](C3)C4O)c2c1 78265328 BBLYIYHXBCYGAD-DBIVSCPCSA-N 321.424 3.321 30 40 DGEB CC[C@@H](NC(=O)Nc1nn(C(C)C)cc1C#N)c1ccncc1 89947975 WZQCTOOAWLKVHQ-CQSZACIVSA-N 312.377 3.003 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CCC[C@@H]3CC[C@@H]2O3)c([N+](=O)[O-])c1 104278939 YVCGQEGKXKZJAP-CYAVNGHBSA-N 320.305 3.002 30 40 DGEB COc1cccc(-c2coc(B3OC(C)(C)C(C)(C)O3)c2)c1 198094139 ODLRPUAZPDULLF-UHFFFAOYSA-N 300.163 3.254 30 40 DGEB N#CCN(CC#N)C(=O)[C@H](Sc1ccccc1)c1ccccc1 30430 IJCAHDXMVVKMNE-QGZVFWFLSA-N 321.405 3.396 30 40 DGEB O=C1C(C2CCCCC2)=C2OC[C@@H]3CO[C@@]2(O3)c2ccccc21 1589605 NYIVNVMZAMRWKZ-BFUOFWGJSA-N 312.365 3.316 30 40 DGEB O=C1CS/C(=N/N=C/c2ccccc2)N1Cc1ccccc1 2345606 HQQXYIAFKYCIRT-HIIRIOHQSA-N 309.394 3.152 30 40 DGEB CCc1ccc(-n2nnnc2C/C=N/Nc2ccc(F)cc2)cc1 5197374 UMVBEJKCRBHVLW-XDHOZWIPSA-N 324.363 3.004 30 40 DGEB N#CCN(C(=O)CSc1nc2ccccc2o1)c1ccccc1 5628577 JLMKBNCCQQJAAV-UHFFFAOYSA-N 323.377 3.477 30 40 DGEB Cn1c2ccccc2n2c(=N)c3cc4ccccc4nc3c(C#N)c12 6831709 DWQQIBNCJXTKRU-UHFFFAOYSA-N 323.359 3.484 30 40 DGEB CCOc1cc(/C=N/O)ccc1OC(=O)c1ccc(F)cc1 6960217 DRPOHWADWJRZAT-VCHYOVAHSA-N 303.289 3.252 30 40 DGEB COc1cccc(/C=N/Nc2nc3ccccc3n2C)c1OC 7343386 YIOCVHUGTNBXJT-WOJGMQOQSA-N 310.357 3.037 30 40 DGEB C[C@@H](c1ccc(F)cc1)N(C)C(=O)COc1ccccc1C#N 11432707 VPWGQURAGSRHLF-ZDUSSCGKSA-N 312.344 3.296 30 40 DGEB N#Cc1ccc(OCCOC(=O)c2ccc3c(c2)CCC3)cc1 25051577 UKCTXOLNUFCGSI-UHFFFAOYSA-N 307.349 3.283 30 40 DGEB COC(=O)c1ccc(OCc2cn3ccccc3c2C#N)cc1 32901428 YCNWWGRNJRUJMM-UHFFFAOYSA-N 306.321 3.177 30 40 DGEB N#CCN1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 65603655 HXUDIRGXHAROTD-GFCCVEGCSA-N 302.765 3.093 30 40 DGEB N#Cc1ccc(F)c(CNC(=O)C[C@H]2OCCc3ccccc32)c1 80776911 JBZUZJLRJOQNFA-GOSISDBHSA-N 324.355 3.018 30 40 DGEB COc1ccc(C(=O)/C=C2\Nc3ccc(C)cc3OC2=O)cc1 101545653 NUZMOOSELCBJIS-GDNBJRDFSA-N 309.321 3.101 30 40 DGEB CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccs1 225132085 XIRRIRMYDQPIQM-UHFFFAOYSA-N 306.412 3.029 30 40 DGEB Cn1cccc1/C=N\c1cccc(I)c1 409103226 FYQQDQJKHJDWMR-ZROIWOOFSA-N 310.138 3.380 30 40 DGEB N#Cc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1 409124157 HAKNNUDJIDPJHY-FYJGNVAPSA-N 309.344 3.285 30 40 DGEB N#Cc1ccc(N2CCC(Nc3cnn4ccccc34)CC2)cc1 585118576 UOODMOVYYDETMF-UHFFFAOYSA-N 317.396 3.287 30 40 DGEB N#Cc1nc2c(nc1C#N)-c1ccccc1/C2=N\Nc1ccccc1 4545602 XPEXYAWXPLCXHW-XIEYBQDHSA-N 322.331 3.065 30 40 DGEB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)s1 5975332 CHRAYDWUMRGLLL-NSHDSACASA-N 314.366 3.112 30 40 DGEB C=CCSC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13635218 UACZGXAQEPKXKH-UHFFFAOYSA-N 319.455 3.100 30 40 DGEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC[C@H]1CCCO1 20446645 FPXRXKUXAPEGOO-LHRNQBEKSA-N 313.332 3.447 30 40 DGEB CCOc1ccc(C#N)cc1NCc1nc(CC(C)C)no1 58151486 GGXPDDRWOXKCAB-UHFFFAOYSA-N 300.362 3.151 30 40 DGEB Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(CCC#N)n1 84104641 YMJRKVFGTVTXRU-UHFFFAOYSA-N 322.290 3.376 30 40 DGEB CC(C)(C)C[C@H](NC(=O)N1CCC(C#N)CC1)C(F)(F)F 96497074 GKNYCZMDRNDOPN-NSHDSACASA-N 305.344 3.299 30 40 DGEB N#Cc1cc2c(nc1SCc1noc(C3CC3)n1)CCCC2 133107570 ILRBZKKLTWIOAU-UHFFFAOYSA-N 312.398 3.385 30 40 DGEB CCCN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O 409353549 NAUUOZBZJYINSN-RAXLEYEMSA-N 302.355 3.035 30 40 DGEB CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(B2OC(C)(C)C(C)(C)O2)C1 725326800 XJMLPJYQVGTEDM-BDJLRTHQSA-N 309.215 3.090 30 40 DGEB COC(=O)/C=C/C[C@](C#N)(c1ccccc1)c1ccccc1C#N 3133344 WGFCOSMQTIBJGF-BESKYLIDSA-N 316.360 3.487 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1OC 4887087 RURQJVCNVGERHF-WEVVVXLNSA-N 300.310 3.011 30 40 DGEB endogenous,in-man C[N+](C)(CC#CCOc1ccccc1)CC#Cc1ccccc1 5008232 SBIQPPZMYDDHAI-UHFFFAOYSA-N 304.413 3.197 30 40 DGEB C=CCN(CC=C)C(=O)CSc1nc2ccc(C)cc2[nH]1 6908867 UFJNHCNKZUGBLI-UHFFFAOYSA-N 301.415 3.164 30 40 DGEB N#Cc1ccc(NC(=O)CNc2ccccc2F)cc1Cl 7972211 IANMLFJHIKNRHE-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB Cc1cc(SCC(=O)N(C)CCC#N)nc2c(C)cccc12 9544819 MOGOXUDUVFIBTO-UHFFFAOYSA-N 313.426 3.316 30 40 DGEB C#CCN[C@H]1CCN(Cc2ccccc2)C[C@@H]1c1ccccc1 12113177 OCLVGDHKPYKYSJ-RTWAWAEBSA-N 304.437 3.268 30 40 DGEB C[C@]12C=CC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 12496631 OBCJFTMGLMNCTJ-INIPNLRTSA-N 316.441 3.016 30 40 DGEB endogenous,in-man CC1=C(C)C[C@@H](C(=O)Nc2sccc2C#N)[C@@H](C(=O)O)C1 17031053 POGWQBTURVPANA-NEPJUHHUSA-N 304.371 3.005 30 40 DGEB N#Cc1ccc(C(=O)Nc2cccc(Oc3cnccn3)c2)cc1 32817561 UJYOCBFBHKJUJD-UHFFFAOYSA-N 316.320 3.393 30 40 DGEB C=CCSc1ccccc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 40073790 LPPIZEAVWFAHLE-CYBMUJFWSA-N 318.442 3.160 30 40 DGEB C=CCN(CCc1ccccc1)C(=O)c1cnc2onc(C)c2c1 58280121 FQHWKKZXPOMRQM-UHFFFAOYSA-N 321.380 3.402 30 40 DGEB CO[C@@]1(C)C[C@H](NC(=O)Nc2ccc(CC#N)cc2)C1(C)C 80604481 TWXNSIVANBXMOW-YOEHRIQHSA-N 301.390 3.078 30 40 DGEB COc1ccc(C2CC(=O)C(=CNC3CCCC3)C(=O)C2)cc1 100105546 KSXGXNLKNPFIOR-UHFFFAOYSA-N 313.397 3.127 30 40 DGEB CCCCCCCCCCN(CCOCCO)C(=O)N(C)C 100934526 CWOMTNWJKUVEJX-UHFFFAOYSA-N 316.486 3.120 30 40 DGEB COc1ccc(C2=C/C(=N/Nc3cccc(C)c3)C(=O)O2)cc1 408726131 PWPDARXQCDKPJI-SILNSSARSA-N 308.337 3.369 30 40 DGEB CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1C 6634381 CKMROGNGYZPCOV-AWEZNQCLSA-N 319.386 3.163 30 40 DGEB CC(C)c1ocnc1C(=O)O[C@H](C)COc1cccc(C#N)c1 72283433 MTGZISXITBVYAP-GFCCVEGCSA-N 314.341 3.294 30 40 DGEB Cn1cnnc1[C@@H]1CCCN1c1ccc(C(F)(F)F)c(C#N)c1 97145395 DJZUYDXHSLBFIT-ZDUSSCGKSA-N 321.306 3.047 30 40 DGEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccco1 19804832 NGAKXTHKHRUSJY-HNNXBMFYSA-N 321.332 3.021 30 40 DGEB C[C@]12C=CC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118917966 BELMMVQURWCUAR-QMNUTNMBSA-N 316.441 3.016 30 40 DGEB CC(C)(C)OC(=O)NC1(C#N)CCN(Cc2ccccc2)CC1 98179809 COYPYNWIADPWOZ-UHFFFAOYSA-N 315.417 3.069 30 40 DGEB COc1ccc(C2=C/C(=N/Nc3ccccc3C)C(=O)O2)cc1 408725611 LEVSGNNTNLTRKN-SILNSSARSA-N 308.337 3.369 30 40 DGEB N#Cc1ccsc1NC(=O)N[C@H](CCCO)c1ccccc1 585119822 VXMDNQNEKXTBHA-CQSZACIVSA-N 315.398 3.255 30 40 DGEB Cc1cc(N=[N+]=[N-])nc(NS(=O)(=O)c2ccc(Cl)cc2)n1 13635091 LBCGECDBRLHNIX-UHFFFAOYSA-N 324.753 3.181 30 40 DGEB Cc1ccc(Cn2nccc2NC(=O)c2ccc(C#N)cc2)cc1 16470771 OGSAGNBXPLMAMF-UHFFFAOYSA-N 316.364 3.364 30 40 DGEB CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1 23689417 HAROQGNKGIPQCZ-UHFFFAOYSA-N 321.380 3.293 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O 4024013 RPCXNBAEOGUYLZ-LRIRSYNWSA-N 304.430 3.090 30 40 DGEB biogenic Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1 804255 RCNOVWBXEHZLTH-MRXNPFEDSA-N 308.385 3.245 30 40 DGEB N#Cc1ccccc1CN1CCN(Cc2ccccc2F)CC1 23259859 WLQDTVHMGIJRKN-UHFFFAOYSA-N 309.388 3.015 30 40 DGEB CCOc1cc2c(cc1CNc1ccc(C#N)cn1)O[C@H](C)C2 54368782 LFWARVKHIUJDCQ-GFCCVEGCSA-N 309.369 3.287 30 40 DGEB C[C@]12C=CC(=O)C=C1[C@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 77313093 GFNJDRLFFJDJAC-JKAPWZSASA-N 312.409 3.242 30 40 DGEB in-vitro CCCCCCCCCCOC(=O)CCN[C@@H](C)C(=O)O 103007067 HYFUMNNWPYSRLY-AWEZNQCLSA-N 301.427 3.123 30 40 DGEB CC(C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 408750073 KFPIMIQCPPBOGB-MFOYZWKCSA-N 300.318 3.223 30 40 DGEB COc1cc(Br)cc(/C=N\Nc2ccccn2)c1O 408729427 FGORLRQFILZFIX-PXNMLYILSA-N 322.162 3.004 30 40 DGEB COC(=O)Nc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 8205412 YASXQTPORSRDTD-MHWRWJLKSA-N 314.301 3.219 30 40 DGEB CC(C)Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N 24990058 CJSLZUHWTGGNCH-UHFFFAOYSA-N 312.398 3.288 30 40 DGEB N#C[C@@H](c1ccccc1)N1CCCN([C@@H](C#N)c2ccccc2)C1 19325937 NFUHFXXKABJBBQ-PMACEKPBSA-N 316.408 3.481 30 40 DGEB Cc1ccccc1NC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1 1624655 JZYJFABBUMCDRC-AWEZNQCLSA-N 312.756 3.463 30 40 DGEB C/C(=N\Nc1nc2ccccc2n2cnnc12)c1ccc(C)cc1 4793680 GWAIIKWRLZBQFY-FYJGNVAPSA-N 316.368 3.422 30 40 DGEB C=CCSc1nnnn1-c1cc(OC)c(Cl)cc1Cl 5526558 QDDRWFQSIHSGJK-UHFFFAOYSA-N 317.201 3.256 30 40 DGEB CCC(=O)c1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1 6620110 RQIJQSCFYCQHIS-UHFFFAOYSA-N 308.337 3.168 30 40 DGEB C/C(=N\NC(=S)N/N=C(\C)c1ccccc1)c1ccccc1 8579270 SZTKCVPMEZUKBC-JIBZRZDWSA-N 310.426 3.299 30 40 DGEB CC(C)Oc1ccc(C#N)cc1NC(=O)c1ccnc(N(C)C)c1 56213680 ZSAFTIVYECTVFD-UHFFFAOYSA-N 324.384 3.059 30 40 DGEB Cc1cccc(C)c1OC[C@H](C)NC(=O)N1CCC(C#N)CC1 58313467 PQDRTYFILBFNSM-HNNXBMFYSA-N 315.417 3.016 30 40 DGEB Cc1nn(C)c(C)c1C(=O)/C=C/c1cnn(Cc2ccccc2)c1 64925965 GLJQQPVWHCDJHK-MDZDMXLPSA-N 320.396 3.178 30 40 DGEB CCOC(=O)C1CCN(c2c(C#N)cnc3ccc(C)cc23)CC1 67172678 GLZVSYSRDKJGJH-UHFFFAOYSA-N 323.396 3.194 30 40 DGEB COc1ccccc1N/C(N)=N/CCCOCc1ccccc1 69528936 NQCHTCLXHWFWBS-UHFFFAOYSA-N 313.401 3.029 30 40 DGEB Cc1c(C(=O)Oc2cccnc2)oc2c1/C(=N\O)CC(C)(C)C2 100931494 QIUSPPWOFXDNRL-UNOMPAQXSA-N 314.341 3.353 30 40 DGEB C=CCOc1ccc(NC(=S)NCCCN2CCCC2)cc1 225434672 FCWDLEQZQYQMBV-UHFFFAOYSA-N 319.474 3.024 30 40 DGEB CCOC(=O)c1cccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1 408905311 XAKSXDJKQIOPNN-YVLHZVERSA-N 314.297 3.228 30 40 DGEB Cc1ccc(CN2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)s1 1889091457 KMCBUERIRKGFCH-DOTOQJQBSA-N 324.453 3.034 30 40 DGEB C=CCNC(=S)N/N=C/c1ccc2c(c1)c1ccccc1n2C 2751996 KOJSBTZVDCQBKQ-UDWIEESQSA-N 322.437 3.316 30 40 DGEB C=C(C)CN(CC)C(=O)CSc1ncnc2sccc12 3318349 KYAONOOBUWRLDI-UHFFFAOYSA-N 307.444 3.208 30 40 DGEB O=C(C[n+]1ccccc1)c1ccc(Cl)c(Br)c1 4531854 ULHULQFFXRVPCW-UHFFFAOYSA-N 311.586 3.273 30 40 DGEB COc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)c([N+](=O)[O-])c1 4673007 XAXVLFRKFVQXCF-NTUHNPAUSA-N 307.287 3.324 30 40 DGEB COc1ccc(-c2nnc(SCCCC#N)o2)cc1OC 5019243 UVYYMSVZAPEVIN-UHFFFAOYSA-N 305.359 3.150 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C/NCc2ccc(Cl)cc2)cc1 6585486 CJYDWUJCNAZQNW-UHFFFAOYSA-N 322.817 3.155 30 40 DGEB C=CCNC(=O)[C@H](C)OC(=O)c1ccccc1Cc1ccccc1 32774290 HODMOVOGIILYOM-HNNXBMFYSA-N 323.392 3.125 30 40 DGEB C[C@@H](Nc1cccc(F)c1C#N)c1ccc(-n2cncn2)cc1 65564950 FPPHKPPDOKKWQQ-GFCCVEGCSA-N 307.332 3.451 30 40 DGEB CCCNc1ccc(C#N)cc1NC(=O)Cc1cccc(O)c1 78997199 KYPQHNKZEFWBHD-UHFFFAOYSA-N 309.369 3.267 30 40 DGEB COc1ccc(CSCCC(=O)N2CCCCC2)cc1C#N 96005552 AQUWUVJNJBYETI-UHFFFAOYSA-N 318.442 3.203 30 40 DGEB Cc1c(NS(=O)(=O)CCCC#N)cccc1OC1CCCC1 96411177 ALHOJTQYRZDAHU-UHFFFAOYSA-N 322.430 3.362 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@](C)(C2)C3)cc1 104146650 POHABZIANCPEAU-SQGGEIARSA-N 306.431 3.230 30 40 DGEB C/C(=N\c1ccc(O)cc1C)c1c(O)c2ccccc2n(C)c1=O 104826224 OTPHQDQEFPZLSM-UDWIEESQSA-N 322.364 3.399 30 40 DGEB Cc1nnc(N(Cc2ccco2)C(=O)c2cccc(C#N)c2)s1 1349038 CZPYPURPELCQAJ-UHFFFAOYSA-N 324.365 3.158 30 40 DGEB O=S(=O)(N/N=C/c1cccc2ccccc12)c1ccccc1 2807112 UZKNICNEHPYJJF-QGOAFFKASA-N 310.378 3.152 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)cc1OC 9322711 MWFGSZPBMOJLTQ-SFHVURJKSA-N 324.380 3.456 30 40 DGEB N#Cc1cccc(C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1 23041525 CQYMNDZOHOIMCV-UHFFFAOYSA-N 318.376 3.293 30 40 DGEB C=CCNc1nc(-c2cn(CC)nc2C)cc(C(F)(F)F)n1 36618650 MGYPZRIWPAYYKF-UHFFFAOYSA-N 311.311 3.285 30 40 DGEB CCN(C/C(O)=N/c1nncs1)Cc1cccc(Cl)c1 48576609 SZDSXTQTCOJMQO-UHFFFAOYSA-N 310.810 3.302 30 40 DGEB CN(C)C(=O)COc1cccc(C(=O)/C=C/c2ccsc2)c1 58179675 GXZWHFLXGVIJDX-VOTSOKGWSA-N 315.394 3.111 30 40 DGEB C[C@@H](c1ccccn1)N(C(=O)CNc1ccc(C#N)cc1)C1CC1 69519524 UOAPBWOBUBGBCV-AWEZNQCLSA-N 320.396 3.117 30 40 DGEB N#Cc1ccc(NC2CCN(c3ncccn3)CC2)cc1Cl 71894048 BRVQFRFCYKPPCT-UHFFFAOYSA-N 313.792 3.083 30 40 DGEB CN1CCN(/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)CC1 89382547 BZBXQENOAJQHNU-HWCXCKHPSA-N 321.424 3.162 30 40 DGEB N#C[C@H](C(=O)Nc1cccnc1)c1nc(-c2ccccc2)cs1 89851282 MEWJLLPACGHVCN-CQSZACIVSA-N 320.377 3.451 30 40 DGEB C#CC[C@@H](C)N[C@@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 95968751 REXSWMDYSIOPDZ-KGLIPLIRSA-N 306.837 3.078 30 40 DGEB C[C@H](OC(=O)c1ccc(-n2cnnc2)cc1)c1cccc(C#N)c1 96404499 XARVWDCXZRDPBK-ZDUSSCGKSA-N 318.336 3.057 30 40 DGEB C=CCN1[C@H](c2ccccc2)C[C@@]2(C)[C@@H]1CCCCc1nnnn12 218905252 VRIQMCSJBUQQMX-LNLFQRSKSA-N 323.444 3.116 30 40 DGEB Cc1cc(C)n(Cc2ccc(Br)cc2)c(=O)c1C#N 408603305 FRIKPSBUUVHNJI-UHFFFAOYSA-N 317.186 3.148 30 40 DGEB COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(F)cc1F 5162400 RBGGRBMEWWSDOU-DJKKODMXSA-N 322.311 3.437 30 40 DGEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(F)cc2)cc1 5687212 VSYPMYILOAYJDY-OAHLLOKOSA-N 311.312 3.000 30 40 DGEB N#Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCCC4)cc1 6087599 CEBCUATUJOZPPX-UHFFFAOYSA-N 321.405 3.257 30 40 DGEB C=CCSc1nnc(NC(=O)CCc2ccccc2)s1 6735978 SKUOJCDBRBRHNH-UHFFFAOYSA-N 305.428 3.388 30 40 DGEB CCCN(CC(=O)Nc1sccc1C#N)Cc1ccccc1 21918758 BUJIXOZWGZGXRA-UHFFFAOYSA-N 313.426 3.470 30 40 DGEB CC(C)CN(CCC#N)C(=O)c1csc(-c2ccco2)n1 58065977 MHSCLXADDFJDMG-UHFFFAOYSA-N 303.387 3.415 30 40 DGEB N/C(=N/OCc1ccc(F)c2cccnc12)c1cccs1 58356664 JARWNMOARMNWTM-UHFFFAOYSA-N 301.346 3.273 30 40 DGEB CC(C)N(CCC#N)S(=O)(=O)c1ccc(C(F)(F)F)cc1 58427942 GMXUZLWYQJYTSZ-UHFFFAOYSA-N 320.336 3.018 30 40 DGEB N#C[C@@H](NC(=O)c1cscn1)c1ccc(Cl)c(Cl)c1 68454133 KLNZNFSXSMAGNZ-SNVBAGLBSA-N 312.181 3.445 30 40 DGEB N#Cc1cc(Cl)ccc1NC1CCN(C(=O)C2CC2)CC1 69513582 JMUILNVPQHOSBS-UHFFFAOYSA-N 303.793 3.025 30 40 DGEB C#CCC(C#N)(C#N)c1nc(C(C)C)c2c(c1C#N)CCCC2 95117571 DYYFUGJLAXALMP-UHFFFAOYSA-N 302.381 3.264 30 40 DGEB N#Cc1ccccc1OC[C@@H](O)c1ccc(OC(F)F)cc1 95439004 IVBYIWAAQIDLOQ-CQSZACIVSA-N 305.280 3.272 30 40 DGEB CC(C)N1CC[C@H](NC(=O)CC#N)[C@@H]1c1ccc(Cl)c(F)c1 97097492 XPFKBFBADCNOAA-HOCLYGCPSA-N 323.799 3.033 30 40 DGEB CC(=O)N1CCC(=NOC(=O)c2ccc(C(C)(C)C)cc2)CC1 408612170 USGGZFFSAXWKKY-UHFFFAOYSA-N 316.401 3.139 30 40 DGEB Cc1cccc(NC(=O)N2CCc3c(sc(N)c3C#N)C2)c1 583650564 KJSSFPUEUCRXIL-UHFFFAOYSA-N 312.398 3.101 30 40 DGEB CCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 1867823 JMQKHABNBPLGRP-LICLKQGHSA-N 314.297 3.228 30 40 DGEB Cc1ccc(NC(=S)N/N=C/c2ccc(C(=O)O)cc2)cc1 6332001 SCCJDUZJEGAWHU-LICLKQGHSA-N 313.382 3.014 30 40 DGEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCCc2ccccc21 8984931 OXXYOKYWDOMLAH-CQSZACIVSA-N 306.365 3.305 30 40 DGEB COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1CC(=O)O 14179603 JMGGIIYHHGVBGY-FNORWQNLSA-N 321.332 3.090 30 40 DGEB N#CCCN(CCC(F)(F)F)C(=O)c1ccc(Cl)cn1 88219609 BESRNAMPWMEDHC-UHFFFAOYSA-N 305.687 3.043 30 40 DGEB O=C(COc1cccc2ccccc12)NCC#Cc1ccccc1 95947321 XXWREDIPQBMSBY-UHFFFAOYSA-N 315.372 3.387 30 40 DGEB COc1ccc(OCc2ccccc2C(C)(C)C#N)c(C(N)=O)c1 96480629 UYSRASXWIFAPLZ-UHFFFAOYSA-N 324.380 3.174 30 40 DGEB O=C/C(=N\Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 100417185 HKDRBBBOXNDUNX-XMHGGMMESA-N 304.708 3.329 30 40 DGEB C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(F)ccc21 100874419 LSWOZMKVNPXGBS-ICFOKQHNSA-N 302.330 3.362 30 40 DGEB C[C@@H]1Cc2cc(-c3ccc(CNC(=O)CC#N)cc3)ccc2O1 185616476 GAGWRKDZZVYFON-CYBMUJFWSA-N 306.365 3.207 30 40 DGEB Cc1cc(Cl)ccc1/N=C(\N)Nc1ncccc1[N+](=O)[O-] 225243634 HTOAUSSNLHJCSE-UHFFFAOYSA-N 305.725 3.010 30 40 DGEB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(C#N)cc1 3575690 OETJTHRTQXHATF-UHFFFAOYSA-N 309.321 3.126 30 40 DGEB CC(C)C(=O)Nc1cccc(CNC(=O)c2cccc(C#N)c2)c1 12946553 DJBBPVYBAFNCHD-UHFFFAOYSA-N 321.380 3.083 30 40 DGEB Cc1cc([C@H](C#N)C(=O)/C=C/c2ccc(N(C)C)cc2)nc(C)n1 49404918 GWZNHIIYJXLRHT-JEJOPICUSA-N 320.396 3.049 30 40 DGEB COc1cc(C[C@H](C#N)C(=O)Nc2cc(C)ccc2C)ccc1O 13896874 GYWJKMPHHUYRGC-OAHLLOKOSA-N 324.380 3.339 30 40 DGEB Cc1cc(NC(=O)[C@@H](C)O/N=C/c2ccc(C(C)C)cc2)no1 15394292 HJTKLFKDRSIKOJ-HVOBPNNYSA-N 315.373 3.484 30 40 DGEB C=CCn1c(S[C@@H](CCC)C(=O)OCC)nnc1C1CC1 71921904 OHIBCNMDQJFWPE-LBPRGKRZSA-N 309.435 3.165 30 40 DGEB COc1cc(/C=N\Nc2ccc(C(=O)O)cc2)cc(Cl)c1O 32679248 NAZOXEVPTSQOIB-IUXPMGMMSA-N 320.732 3.198 30 40 DGEB O=C[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225666895 IWTFHVZSBBEJHM-BZUAXINKSA-N 320.797 3.095 30 40 DGEB N#Cc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1 11035535 ISEORPMZOKFMOC-UHFFFAOYSA-N 305.425 3.312 30 40 DGEB N#C/C(=N\Nc1ccc(Cl)cc1)C(=N)N1CCCCCC1 67821 HIZSAVZDDKUQKB-SXXHWBMRSA-N 303.797 3.485 30 40 DGEB O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cccc(F)c1 553956 IXXRPVHXVGXERN-ODCIPOBUSA-N 324.290 3.038 30 40 DGEB Oc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)c(O)c1 1307728 FZOSBVTXMFUPRU-SXGWCWSVSA-N 318.402 3.282 30 40 DGEB N#Cc1ccsc1NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1 8268312 IZMZXISIJWRYSS-TZMCWYRMSA-N 303.431 3.070 30 40 DGEB C=CCN1C(=O)/C(=C/c2cc(OC)cc(OC)c2)SC1=S 14197651 GZUHGMCAIDPTBA-JYRVWZFOSA-N 321.423 3.091 30 40 DGEB N#CC1(NC(=O)CNc2ccc(C(F)(F)F)cc2)CCCC1 15291571 FNZBTTVCMJCHHQ-UHFFFAOYSA-N 311.307 3.070 30 40 DGEB Cc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 32152109 PQBRXQUGVASQBU-DHDCSXOGSA-N 300.274 3.257 30 40 DGEB N#Cc1c(Cn2cccc(C(F)(F)F)c2=O)cn2ccccc12 48366773 BXSAATZIOZETGP-UHFFFAOYSA-N 317.270 3.040 30 40 DGEB CO[C@](C)(C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1ccccc1 69698864 INXQIMWEDWAFRD-LIRRHRJNSA-N 308.381 3.297 30 40 DGEB C[C@H](c1cccnc1)N1CCCN(c2ccc(C#N)cc2)CC1 71819445 NJEULTSOXGOMLD-MRXNPFEDSA-N 306.413 3.227 30 40 DGEB C=CCOc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc2occc12 72240258 GHHHKLGGRHCWKL-CHWSQXEVSA-N 315.369 3.247 30 40 DGEB CCc1nc(CC(=O)N(C)c2cc(Cl)ccc2C#N)cs1 89289896 LYNICLNOUOGILR-UHFFFAOYSA-N 319.817 3.436 30 40 DGEB Cc1cc(S(=O)(=O)/N=C(\O)C2CCC(F)(F)CC2)c(C)o1 97035246 GSYFEMANYPQHJA-UHFFFAOYSA-N 321.345 3.367 30 40 DGEB CCCCOc1ccc(NC(=O)[C@@](C)(CC)OC)cc1C#N 225791191 AGWWDXSJRGHLTR-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 627281261 AYHZELRABRATAC-UHFFFAOYSA-N 308.552 3.287 30 40 DGEB N#Cc1nc(-c2cccc3ccccc23)oc1N1CCOCC1 534833 USHFCDCJUDHTMN-UHFFFAOYSA-N 305.337 3.203 30 40 DGEB COc1cccc(Oc2coc3cc(OCC#N)ccc3c2=O)c1 2434622 KYSXUMWPONAMLC-UHFFFAOYSA-N 323.304 3.496 30 40 DGEB biogenic Cc1cccc(-n2nnnc2SCc2ccccc2C#N)c1 2646871 BAGLNPPHVKVETR-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB N#Cc1cccc(COC(=O)c2cncc(Br)c2)c1 6916467 WOYOHJANCNMUKH-UHFFFAOYSA-N 317.142 3.073 30 40 DGEB COc1ccc(/C=C/C(=O)c2cccc(O)c2)c(OC)c1OC 8322402 CPBOUCVFPVSCJH-VQHVLOKHSA-N 314.337 3.314 30 40 DGEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccnc1)C2=O 20504074 IENZHOIPKYAEPJ-YVLHZVERSA-N 324.380 3.245 30 40 DGEB Cc1cc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c(C)n1CC#N 30539260 AFFBFBRLAGQROL-SFHVURJKSA-N 320.396 3.357 30 40 DGEB N#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@H]([C@@H]32)C1(C#N)C#N 45070575 NZLAZQYFEXGYBX-SPUZQDLCSA-N 308.344 3.199 30 40 DGEB CCN(CCC#N)Cn1ncn(-c2ccc(C)cc2C)c1=S 58265068 LFWDOBMRMZFKFO-UHFFFAOYSA-N 315.446 3.213 30 40 DGEB C[C@@H](NC(=O)NC[C@@]1(C)CCCS1)c1cccc(C#N)c1 84651813 TWAMKHSYBZGGOF-MLGOLLRUSA-N 303.431 3.204 30 40 DGEB N#CCCN(Cc1csc(-c2ccoc2)n1)C1CCOCC1 96421156 HGUFUXWSQVBHIE-UHFFFAOYSA-N 317.414 3.298 30 40 DGEB O=C1C=C/C(=N/c2cccc3c(/N=C4/C=CC(=O)O4)cccc23)O1 100133298 OOXMVNZKTMFECF-IKBKFCNISA-N 318.288 3.126 30 40 DGEB in-vitro CCOC1(C(=O)Nc2ccc(OC)c(C#N)c2)CCC(C)CC1 225834633 IEZPYZDWQJUYAG-UHFFFAOYSA-N 316.401 3.491 30 40 DGEB C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc(F)c2)C1 225866255 PDKXDBOHXJKNFS-ZDUSSCGKSA-N 312.392 3.366 30 40 DGEB C#CCn1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 408751003 VGMIALYWYBLSKS-GRSHGNNSSA-N 319.324 3.024 30 40 DGEB C[C@H](NC(=O)Nc1nnc(C2CC2)s1)c1ccc(C#N)cc1 43359169 MIUDJGPHUGYVLD-VIFPVBQESA-N 313.386 3.170 30 40 DGEB O/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1cccs1 102940591 ITGUSLGHWMHJRN-FZSIALSZSA-N 307.215 3.172 30 40 DGEB COc1ccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c(OC)c1 12875038 IAYCHLWZCYSNRX-PXNMLYILSA-N 312.321 3.334 30 40 DGEB biogenic C=CCN1C(=O)S/C(=C/c2ccc(Br)o2)C1=O 409105976 LWTJHUWNPCPVDX-SOFGYWHQSA-N 314.160 3.264 30 40 DGEB CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 19144407 ZOVIIMKAPSVQAV-UHFFFAOYSA-N 317.458 3.169 30 40 DGEB COc1ccc(/C(C)=N\Nc2nc3ccccc3n2C)cc1OC 408660526 QGRXVXMEEOKQLI-NDENLUEZSA-N 324.384 3.427 30 40 DGEB N#Cc1ccncc1C(=O)N1CC[C@@H](C(F)(F)F)C2(CCC2)C1 521394206 OLIAHGJNCAKGBJ-CYBMUJFWSA-N 323.318 3.148 30 40 DGEB C#CCOC(=O)c1ccc(OC)c(OCc2ccc(F)cc2)c1 216804293 JRAFOZRYRQSNTE-UHFFFAOYSA-N 314.312 3.203 30 40 DGEB CCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225796928 YBSPGSGYYSPTMI-QGZVFWFLSA-N 304.390 3.489 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccc(Cl)s1 660067218 NIFLHCAAKMIMFT-AOOOYVTPSA-N 303.836 3.273 30 40 DGEB CCN(CC)c1ccc(/C=N/S(=O)(=O)c2cccs2)cc1 66286 UFFPYIWSVJOVNT-FOWTUZBSSA-N 322.455 3.402 30 40 DGEB N#Cc1ccccc1COC(=O)c1cc(=O)c2ccccc2o1 3530061 LCSCCQQCJKILBW-UHFFFAOYSA-N 305.289 3.022 30 40 DGEB C=CCNC(=O)CCCc1nc(-c2ccccc2Cl)no1 4433548 HWIVJBQSHBSEJX-UHFFFAOYSA-N 305.765 3.015 30 40 DGEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccccc2Cl)CC1 5799725 DVNIJBYEEQFPIB-HGJHFYAPSA-N 319.836 3.091 30 40 DGEB O=S1(=O)CC[C@H](/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C1 13152343 AEJWUFJLTIIKGH-YRUBURHZSA-N 323.801 3.206 30 40 DGEB C/C(=N\N=C(/S)NCCc1ccccc1)c1ccc(C#N)cc1 13468748 LPHMWSRMODQYIJ-KGENOOAVSA-N 322.437 3.400 30 40 DGEB N#CCOc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 23149687 RTASQVOFYBOZTJ-UHFFFAOYSA-N 318.279 3.443 30 40 DGEB CC(C)N(C)C(=O)c1ccc(CNc2ccc(C#N)cn2)cc1 25567554 LLYWJSBPQVITNI-UHFFFAOYSA-N 308.385 3.046 30 40 DGEB CN(C)C1(CNC(=O)c2cccc(CC#N)c2)CCCCCC1 42397088 HYECLZIHMRWYPY-UHFFFAOYSA-N 313.445 3.137 30 40 DGEB N#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3)c2)cc1 58047873 MUPPNMUAHBFCSG-UHFFFAOYSA-N 303.325 3.388 30 40 DGEB C=CCCO[C@@H](C)C(=O)N1CCC[C@H]1c1ccc(OC)cc1 58245785 YIGTYWKJQGOIOC-YOEHRIQHSA-N 303.402 3.340 30 40 DGEB C=C(C)CNC(=S)N[C@@H]1CCCc2c1cnn2C(C)(C)C 84670830 YLBVWPSEDBXRBY-CYBMUJFWSA-N 306.479 3.056 30 40 DGEB CC1(C)OB(c2cnc(NCc3ccccc3)s2)OC1(C)C 206115674 JDTYYFSZUBJXKQ-UHFFFAOYSA-N 316.235 3.054 30 40 DGEB N#Cc1cc(N(C#N)Cc2ccc([N+](=O)[O-])c(F)c2)ccc1F 330032289 LLQHZKDTWXJZDZ-UHFFFAOYSA-N 314.251 3.232 30 40 DGEB O=C(c1cc(F)c(F)c(F)c1F)N1CCC[C@H]1C(F)(F)F 585127501 BSJYDUGHGMLZBL-ZETCQYMHSA-N 315.188 3.410 30 40 DGEB N#Cc1cc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)nc2ccccc12 1889130292 UNYVXFIZPXWNJI-GJZGRUSLSA-N 318.424 3.027 30 40 DGEB N#C[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)=N1 509384 BEEIZBGSHDWAAJ-KRWDZBQOSA-N 306.325 3.269 30 40 DGEB COc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 2701530 KUQICHUQTRQSQS-MRXNPFEDSA-N 314.385 3.035 30 40 DGEB COc1cc(/C=N\N=C\c2ccco2)cc(Br)c1O 5030372 WGJYXHAHVQLZRV-BSHIDLADSA-N 323.146 3.209 30 40 DGEB C=CCNc1nc(-c2ccc(CCNC(C)=O)cc2)cs1 8209021 INHOLQOBNBEHST-UHFFFAOYSA-N 301.415 3.087 30 40 DGEB O=C(/N=C1\SCCN1C(=O)c1cccs1)c1cccs1 48512784 SKHHKGYUFMRQCV-YPKPFQOOSA-N 322.436 3.195 30 40 DGEB C[C@H](C(=O)/N=C1/NCCS1)c1c(Cl)cccc1Cl 65522864 QTXCHKRTLMVXEP-ZETCQYMHSA-N 303.214 3.316 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@@H]1C[C@H]1c1ccccc1 69490544 PMMLFAFZFPAAHO-ZWKOTPCHSA-N 305.381 3.128 30 40 DGEB C#Cc1cccc(NC(=O)Nc2cn(C)nc2-c2ccncc2)c1 96004104 SXMJRKSRASHHPG-UHFFFAOYSA-N 317.352 3.107 30 40 DGEB CCC(CC)C(=O)[C@@H](C#N)C(=O)c1cc(OC)cc(OC)c1 100684486 INPMNQOKHQKLFR-OAHLLOKOSA-N 303.358 3.032 30 40 DGEB COc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C)c(OC)c2)cc1 103503149 SKSOAVXKBONNMF-MRXNPFEDSA-N 323.348 3.218 30 40 DGEB Cc1ccccc1NC(=O)Cn1c(C#N)cc(N)c1CCC(C)C 225860717 KYMDZIJMAYMJEO-UHFFFAOYSA-N 324.428 3.478 30 40 DGEB CCn1c(N/N=C/c2cc(OC)ccc2O)nc2ccccc21 408692925 YPQIXMLMGRVMAC-WOJGMQOQSA-N 310.357 3.216 30 40 DGEB C=CCN(Cc1cc(N)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C 1857780932 VTTUXVJBKPGLMN-UHFFFAOYSA-N 307.350 3.100 30 40 DGEB N#C/C(=N\Nc1cccc(C(=O)O)c1)c1nc2ccccc2s1 4292615 PBMQNHVSKWRHDP-DEDYPNTBSA-N 322.349 3.334 30 40 DGEB C=CCNc1nnc(SCCOc2ccc(F)cc2)s1 5782890 BGGMOBSOHAGXNW-UHFFFAOYSA-N 311.407 3.446 30 40 DGEB C[C@H](C#N)OC(=O)c1c(-n2cccc2)sc2c1CCCC2 7121922 MOHZRZXVOMLCAD-LLVKDONJSA-N 300.383 3.486 30 40 DGEB C/C(=N/Nc1nc2ccccc2n1C)c1ccc2c(c1)OCCO2 7343430 GXRHXOBHWFMWIF-NDENLUEZSA-N 322.368 3.181 30 40 DGEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(OCC#N)cc1 7890806 WNCOMKVRFVUKAG-XDHOZWIPSA-N 309.325 3.123 30 40 DGEB N#Cc1cccc(CNC[C@H](c2ccccc2)N2CCCC2)c1 48333690 NLAWAGAXNATGME-HXUWFJFHSA-N 305.425 3.485 30 40 DGEB C#CCOC[C@H]1CCCN(C(=O)c2ccccc2SCC)C1 49031696 IRBZTWPCRWOZRK-HNNXBMFYSA-N 317.454 3.301 30 40 DGEB CCSCc1ccc(C(=O)N[C@]2(C#N)CCSC2)cc1 58390909 PZZFEQZFLOFTHZ-HNNXBMFYSA-N 306.456 3.069 30 40 DGEB Cc1nn(C)c(C)c1[C@H]1CCCN1Cc1ccc(C#N)cc1F 71876676 SKJUEWQTWLNOJC-QGZVFWFLSA-N 312.392 3.385 30 40 DGEB N#Cc1ncn(CC/C=C/c2ccc(Br)cc2)n1 75140363 WEICPYLCPYZDIA-HNQUOIGGSA-N 303.163 3.016 30 40 DGEB N#C[C@@H](C(=O)OCC(F)(F)F)c1nc2ccccc2s1 89874991 SQHQWCYZTBCBAY-SSDOTTSWSA-N 300.261 3.009 30 40 DGEB CC(C)(C)c1cc(NC(=O)NCc2ccon2)c(C#N)s1 95446364 XDBOGJJFATTZCE-UHFFFAOYSA-N 304.375 3.227 30 40 DGEB O=c1[nH]c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2[nH]1 100370914 ACJGWMKUUGSVBL-VXLYETTFSA-N 303.321 3.466 30 40 DGEB CC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225791633 IMGWETITBIPIOS-QGZVFWFLSA-N 304.390 3.347 30 40 DGEB N#CCc1ccc(C(F)(F)F)c(I)c1 238570572 WEAKGXBRSYSWHJ-UHFFFAOYSA-N 311.044 3.376 30 40 DGEB C#CCN1C(=O)S/C(=C\c2cc(Cl)ccc2OCC)C1=O 409113137 GRSLHECGZBZXSC-LCYFTJDESA-N 321.785 3.408 30 40 DGEB COc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)[C@H]2C#N)cc1 31840 DQGRVONWERQDFW-IRXDYDNUSA-N 304.349 3.089 30 40 DGEB N#Cc1ccccc1OCC(=O)Nc1ccc(F)cc1Cl 3445437 RLZXPFLOAGSLDH-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB COc1ccc2c(COc3ccccc3C#N)cc(=O)oc2c1 5830220 UCGMNZVVAMWIMK-UHFFFAOYSA-N 307.305 3.252 30 40 DGEB O=S1(=O)CC[C@H](N(N=C2CCCCC2)c2ccccc2)C1 6575325 CUTBNHDDRVIOLM-INIZCTEOSA-N 306.431 3.000 30 40 DGEB COCCOc1cccc(/C=C2\COc3ccccc3C2=O)c1 53102467 FLACDBPNPIBEHT-RVDMUPIBSA-N 310.349 3.371 30 40 DGEB C[C@H](c1ccccn1)N(C(=O)CNc1ccc(C#N)cc1)C1CC1 69519526 UOAPBWOBUBGBCV-CQSZACIVSA-N 320.396 3.117 30 40 DGEB N#CCN(Cc1ccc(Cl)cc1)c1ccc2[nH]c(=O)[nH]c2c1 69973695 XPYVMJUBFGOZHW-UHFFFAOYSA-N 312.760 3.040 30 40 DGEB N#Cc1cccc(OCCSc2nnc(C3CC3)s2)c1 74796238 LCSYAERAMDKAEL-UHFFFAOYSA-N 303.412 3.458 30 40 DGEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 102801210 LKQJYXAEPZTHQH-IBOXJLQUSA-N 307.349 3.013 30 40 DGEB CCOC(=O)CSc1nc2c(C)cc(C)cc2cc1C#N 1354227 MXQPNNVMOINGDA-UHFFFAOYSA-N 300.383 3.379 30 40 DGEB CC(C)N(Cc1cc(=O)n2ccsc2n1)c1cccc(C#N)c1 58266534 RRAUYSNFWBPSND-UHFFFAOYSA-N 324.409 3.043 30 40 DGEB Cc1cc(C)n(-c2ccc(SCc3ccccc3C#N)nn2)n1 11141606 XWYFURCKRFORTL-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB N#Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cl 4506298 UYZHJCURDCSRRD-UHFFFAOYSA-N 301.689 3.372 30 40 DGEB O=[N+]([O-])c1cccc(/C=N/Nc2nc3ccccc3s2)c1O 15223159 OLWXICCVUSOLMJ-OVCLIPMQSA-N 314.326 3.356 30 40 DGEB Cc1ccc2nc(NCCCNC(=O)C3CCC3)c(C#N)cc2c1 35313098 BZVLJGBZDWYLBC-UHFFFAOYSA-N 322.412 3.133 30 40 DGEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]21C 253629636 JYILPERKVHXLNF-SCDLFQHWSA-N 300.442 3.284 30 40 DGEB N#Cc1cccc(COC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)c1 36393864 YVYNRUIOUFYGHG-UHFFFAOYSA-N 321.311 3.444 30 40 DGEB Cc1csc([C@H](C#N)C(=O)c2cccc(-c3noc(C)n3)c2)n1 76089973 BUCMUERTAZCFRM-CYBMUJFWSA-N 324.365 3.300 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 403582 LOUPRKONTZGTKE-SMHQJORMSA-N 324.424 3.173 30 40 DGEB in-man N#Cc1ccccc1OC1CCC(NC(=O)C2[C@H]3CCC[C@H]23)CC1 101465916 CMSQWKJEWRUREX-GQGLESIBSA-N 324.424 3.411 30 40 DGEB C#CCN1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1 32928758 KTUCNSFAVJXQOR-UHFFFAOYSA-N 314.429 3.305 30 40 DGEB Cc1ccc(C(=O)C2CCN(c3ncccc3C#N)CC2)cc1 54124129 RPHNIHIFRDASDH-UHFFFAOYSA-N 305.381 3.361 30 40 DGEB Cc1ccc([S@@](=O)c2ccc(NC(=O)C3CC3)cc2C#N)cc1 4084437 OFDQKXIWXDVRRQ-QHCPKHFHSA-N 324.405 3.382 30 40 DGEB O=C1Nc2cc(Cl)ccc2/C1=N/Nc1ncnc2ccccc12 4537013 TWVRUHJBMDAYGB-UHFFFAOYSA-N 323.743 3.052 30 40 DGEB Cc1ccc(-n2nnnc2SCc2ccccc2C#N)cc1 7585978 DDTLJSCVFRJDTK-UHFFFAOYSA-N 307.382 3.135 30 40 DGEB Cc1nn(CCC#N)c2nc(-c3ccc(F)cc3)cc(C(=O)O)c12 7777827 PNTQERITUDJXLY-UHFFFAOYSA-N 324.315 3.158 30 40 DGEB Cc1ccccc1/C=N/OCC(=O)N[C@H](C)c1ccc(F)cc1 23714503 OZUZBVIZHABWBE-XLTHYULKSA-N 314.360 3.362 30 40 DGEB C#CCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 58013844 AFOOEZWWAWQFFP-GOSISDBHSA-N 313.422 3.346 30 40 DGEB N#Cc1ccnc(N2CCN([C@@H]3CCCc4ccccc43)CC2)c1 58014138 FFUAHIHCDKAKJH-LJQANCHMSA-N 318.424 3.153 30 40 DGEB CCN(CCC(F)(F)F)C(=O)[C@H](C)Oc1ccc(C#N)cc1 58264440 WYJCMCSVCFKKBY-NSHDSACASA-N 314.307 3.126 30 40 DGEB C=CCCC(=O)N1CCC([C@H](C)NC(=O)OC(C)(C)C)CC1 71883544 TWDBKDMOBFWQBY-ZDUSSCGKSA-N 310.438 3.104 30 40 DGEB COc1csc(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)c1 78974341 VMVURFCOWQOZCA-LBPRGKRZSA-N 308.309 3.030 30 40 DGEB NC(=O)COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1 408800631 OBXCPULFIRWPLA-NKVSQWTQSA-N 322.286 3.320 30 40 DGEB COc1ccccc1/N=C/c1ccc(N2CCOCC2)c(F)c1 409145069 HPMQCMOTVJHLJP-DEDYPNTBSA-N 314.360 3.422 30 40 DGEB COC(=O)c1cnc([C@@H](C#N)c2ccccn2)c2ccccc12 1388455 VKAJXRRNMQBEFH-AWEZNQCLSA-N 303.321 3.072 30 40 DGEB COc1ccc(S[C@@H]2CCCC[C@H]2OS(C)(=O)=O)cc1 1725375 YWEAYMFJVHGMNQ-ZIAGYGMSSA-N 316.444 3.075 30 40 DGEB Cc1c(/C=C/c2ccccc2C(F)(F)F)n[nH]c(=O)c1C#N 7324755 VMAXAJCDEPPTKN-VOTSOKGWSA-N 305.259 3.139 30 40 DGEB Cc1ccc(-c2n[nH]cc2/C=N/Nc2ccc(C(=O)O)cc2)o1 10117145 YAGHKWDPNHNYDE-CAOOACKPSA-N 310.313 3.122 30 40 DGEB N#Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc1 14120121 PNOMXHXYMTVHAI-UHFFFAOYSA-N 305.381 3.406 30 40 DGEB N#Cc1cccc(C(=O)NCc2ccccc2CN2CCCC2)c1 24189324 QYRJGQAQQFJNRB-UHFFFAOYSA-N 319.408 3.084 30 40 DGEB CN(C)C1(CNc2ccc(C#N)cc2[N+](=O)[O-])CCCCC1 32717191 AWQJYCBJLIBVCP-UHFFFAOYSA-N 302.378 3.143 30 40 DGEB C=CCN(CCC(=O)Nc1cc(C)on1)Cc1cccs1 32738517 AWKBNMHAKYXEIM-UHFFFAOYSA-N 305.403 3.061 30 40 DGEB Cc1ccc2c(c1C)N(CCCOc1ccccc1)C(=O)/C2=N\O 46084685 WMYRUWIPFNHFNI-JZJYNLBNSA-N 324.380 3.297 30 40 DGEB Cc1ccc(F)c(C(=O)OCc2cn3ccccc3c2C#N)c1N 64184827 ICQLJFJACZBRMI-UHFFFAOYSA-N 323.327 3.198 30 40 DGEB CCSC1(CNc2ccc([N+](=O)[O-])c(C#N)c2)CCOCC1 96503204 JMWFYHGFJYOPPA-UHFFFAOYSA-N 321.402 3.181 30 40 DGEB O=C1/C(=C/c2ccc(-n3ccnc3)c(F)c2)Oc2cc(O)ccc21 96991248 DHTQWSBHSVOASL-IUXPMGMMSA-N 322.295 3.333 30 40 DGEB COc1ccc(C/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 408843277 FETZVYMIDYZIPZ-QXGSTRBFSA-N 313.353 3.166 30 40 DGEB C=CCO[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 3184535 ZMOOSWBNZKGMHP-NSHDSACASA-N 308.592 3.315 30 40 DGEB CC(=O)OC1=C(Sc2ccccc2[N+](=O)[O-])C(=O)CCC1 3205278 DDJPNGLVKZFRTA-UHFFFAOYSA-N 307.327 3.215 30 40 DGEB CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C#N)cc1 3323666 KJILMDSMHHNRDV-CYBMUJFWSA-N 308.337 3.167 30 40 DGEB N#CCCN(CCC#N)C(=O)CSc1ccccc1Cl 3337685 ILAONNVUAWQOQR-UHFFFAOYSA-N 307.806 3.088 30 40 DGEB CC1=C/C(=N\C(=O)c2ccc(Br)cc2)C=CC1=O 5232088 IQIXHXRZOQTUBV-VBKFSLOCSA-N 304.143 3.116 30 40 DGEB COc1cccc(/C=C2\Oc3cc(OC(C)=O)ccc3C2=O)c1 5825102 SAUOIZJABUPWPP-MFOYZWKCSA-N 310.305 3.237 30 40 DGEB biogenic C=CCN(CCc1ccncc1)CP(=O)(OCC)OCC 20029521 BQPOCPNOCLVBJQ-UHFFFAOYSA-N 312.350 3.336 30 40 DGEB C=CCOc1ccc(C(=O)NCCOc2ccc(C)cc2)cc1 30812429 QTHMCUGSOQWHCO-UHFFFAOYSA-N 311.381 3.369 30 40 DGEB OC(C#C[C@@H]1CC2CCN1CC2)(c1ccccc1)c1ccccc1 33882959 OJEGFDOUTKDUCF-OAQYLSRUSA-N 317.432 3.410 30 40 DGEB C#CCOC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 40462449 QVGCFMZZJHLYDQ-UHFFFAOYSA-N 319.769 3.444 30 40 DGEB N#Cc1cccc(NC(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)c1 71908649 JJMSOPQCPRUXGO-IRXDYDNUSA-N 313.401 3.106 30 40 DGEB N#Cc1ccc(N2CCC(OC3CCOCC3)CC2)cc1Cl 77227037 VMGFBBMYKWYYRB-UHFFFAOYSA-N 320.820 3.376 30 40 DGEB CCc1nc(CCNC(=O)c2ccc(Cl)c(C#N)c2)cs1 95993625 HDLMMDOAHXMUDK-UHFFFAOYSA-N 319.817 3.203 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)C[C@H](C)C(N)=O 97972995 PZABGTUXGKQMEZ-HNNXBMFYSA-N 319.511 3.444 30 40 DGEB C[C@@H]1CCCC[C@H]1/C=C(/C(=O)C(C)(CF)CF)n1cncn1 255188336 JKPJJBQQEUMOBS-PTRWATSXSA-N 311.376 3.460 30 40 DGEB Cc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=N\O 409253627 XMDILZMJNGLCPP-NVMNQCDNSA-N 318.760 3.474 30 40 DGEB CCOC(=O)[C@@H](/C=N/c1ccc(Cl)cc1Cl)C(C)=O 142530 MPHCOFRJAPJNSL-NPVNMOQSSA-N 302.157 3.464 30 40 DGEB Cc1cc(Cl)cc(C)c1OCC(=O)N[C@](C)(C#N)C1CC1 9515538 DSPGNYQKBPVBGN-MRXNPFEDSA-N 306.793 3.144 30 40 DGEB N#Cc1ccccc1O[C@H](C(=O)NC1CC1)c1ccc(F)cc1 12262421 WEFJAYXTIJSEEZ-KRWDZBQOSA-N 310.328 3.096 30 40 DGEB CN1CCc2nc(SCc3ccc(F)cc3)c(C#N)cc2C1 19852753 YDLOAXZDAMCJQB-UHFFFAOYSA-N 313.401 3.373 30 40 DGEB N#Cc1cccnc1Nc1cccc(I)c1 20305704 ZBGWKSYCIKJUOR-UHFFFAOYSA-N 321.121 3.301 30 40 DGEB O=C(NCC#Cc1ccccc1)c1cccc(OC(F)F)c1 25071749 MFRYRLGHXAWBFF-UHFFFAOYSA-N 301.292 3.070 30 40 DGEB CCN(CC)[C@@H](CNc1nnc(C)c(C)c1C#N)CC(C)C 29523548 FBPWMRYUSPOAOB-OAHLLOKOSA-N 303.454 3.134 30 40 DGEB CSCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1 40151925 YLNKUAWBXUUJHZ-UHFFFAOYSA-N 317.389 3.406 30 40 DGEB CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1cccc(F)c1C#N 69621405 WXFKXAVFDNPSSV-IRXDYDNUSA-N 315.392 3.067 30 40 DGEB C[C@H](C(=O)N[C@@H](C#N)c1ccccc1Cl)C1CCOCC1 95439532 PUTHOXOGEXOAGR-NHYWBVRUSA-N 306.793 3.084 30 40 DGEB O=C(NCC#Cc1ccccn1)[C@@H]1C[C@H]1c1ccccc1Cl 95971839 GWRMCJIJISERFD-JKSUJKDBSA-N 310.784 3.006 30 40 DGEB Cc1ccccc1NC(=O)Cn1c(C#N)cc(N)c1CC(C)C 225860678 RJAUTPPZYSVSKI-UHFFFAOYSA-N 310.401 3.088 30 40 DGEB OC(=Nc1ccc(OCC(F)(F)F)c(F)c1)Nc1cn[nH]c1 330032297 LVPIQITYFMFQAU-UHFFFAOYSA-N 318.230 3.148 30 40 DGEB Cc1nc(N(C)CCC#N)c2c3c(sc2n1)C[C@H](C)CC3 3298888 QRLPQEYSYBQXJX-SNVBAGLBSA-N 300.431 3.474 30 40 DGEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCCc2ccccc21 3312454 VRBDKPKPWOQVLX-QGZVFWFLSA-N 306.365 3.131 30 40 DGEB N#Cc1ccc(OC2CCN(C(=O)[C@@H]3[C@H]4CCCC[C@H]43)CC2)cc1 245338943 PLZHFOMKFJMHPC-BWTSREIZSA-N 324.424 3.364 30 40 DGEB Cc1cccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)c1 10339518 NUQNVDVZLBSIHL-APPDUMDISA-N 308.385 3.163 30 40 DGEB N=C(N)N/N=C(/c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1 16929488 FBGUSGCVXYLMEC-LPYMAVHISA-N 324.281 3.080 30 40 DGEB N#CCOc1ccc(NC(=O)c2cccc3ncccc23)cc1 21439450 DGUWKDVBTYZOFV-UHFFFAOYSA-N 303.321 3.389 30 40 DGEB COc1cccc(N2CC[C@@H](CNCc3ccc(C#N)cc3)C2)c1 71924591 DRUQHVHTJXSHEL-SFHVURJKSA-N 321.424 3.183 30 40 DGEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/Nc1ccccc1 82251821 IGOHJJJEUNACOP-MHWRWJLKSA-N 301.302 3.058 30 40 DGEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1cccs1)C2 96049995 YHSAMDDHIOPAGC-KRWDZBQOSA-N 304.459 3.281 30 40 DGEB N#Cc1ncn(Cc2ccc(Oc3ccccc3F)c(F)c2)n1 96411899 WRZSKPXMDDCSHX-UHFFFAOYSA-N 312.279 3.269 30 40 DGEB CN(C1(C#N)CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 96502828 FDVGJTDQARIFEZ-UHFFFAOYSA-N 319.213 3.060 30 40 DGEB COC(=O)[C@H](NCc1ccc(C#N)o1)c1ccc2ccccc2c1 97102489 YIUNCEMDHAZJBV-GOSISDBHSA-N 320.348 3.308 30 40 DGEB CC[C@@H]1c2cc(F)c(F)cc2CCN1c1cncc(C#N)n1 585140994 NJLLYPQAWUVWNE-OAHLLOKOSA-N 300.312 3.140 30 40 DGEB C[C@H]1CC[C@@H](C)N1[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 106515579 QLWNQKXBVTWZEX-DAYGRLMNSA-N 311.429 3.036 30 40 DGEB CCCCCCCCCNC(=O)C(=O)NCc1ccc(C)cc1 105581206 RENVHADSORREHM-UHFFFAOYSA-N 318.461 3.478 30 40 DGEB CN(C)CCCNc1oc(-c2ccccc2Cl)nc1C#N 2368311 NGMLECOTUAHFOL-UHFFFAOYSA-N 304.781 3.230 30 40 DGEB N#Cc1cccc(-c2c[nH]c(CNc3ccccc3[N+](=O)[O-])n2)c1 95456952 IWQQGQBVNSGSMM-UHFFFAOYSA-N 319.324 3.469 30 40 DGEB C=CCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S 13547588 WCAVWFSEIUYUFQ-LCYFTJDESA-N 321.423 3.091 30 40 DGEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1 409108374 WZCWILGFNRETDZ-AQTBWJFISA-N 311.341 3.182 30 40 DGEB CC[C@@H]1c2cc(F)c(F)cc2CCN1c1cc(C#N)ncn1 521396626 CVMLERNWVAJNCY-OAHLLOKOSA-N 300.312 3.140 30 40 DGEB C=C(C)CN(C)C(=O)NCc1c(F)cccc1OC(F)F 97048246 DYXTYRMTVQSMCD-UHFFFAOYSA-N 302.296 3.145 30 40 DGEB Cc1sc(NC(=O)NC[C@@H](CC(C)C)N(C)C)c(C#N)c1C 24679937 QUBMYEIXVXWWLM-CYBMUJFWSA-N 322.478 3.334 30 40 DGEB CCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(OC)cc2)cc1 103504530 AHVDLUWKENYZDU-KRWDZBQOSA-N 322.364 3.219 30 40 DGEB CCOC(=O)c1sc(NC(=O)c2ccccc2)c(C#N)c1C 75921 RMCPWRCUOHIFIU-UHFFFAOYSA-N 314.366 3.357 30 40 DGEB C[C@@H]1CN(c2oc(-c3ccccc3Cl)nc2C#N)C[C@@H](C)O1 552656 OSOOGEBEFMAUFB-GHMZBOCLSA-N 317.776 3.480 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nnc1-c1ccccc1OC 5131429 VMFGUKIAPGNHKI-NSHDSACASA-N 300.387 3.144 30 40 DGEB C#CCOc1ccc(C(=S)N2CCC(C)CC2)cc1OC 6634559 VTHMLKLEQFWLHN-UHFFFAOYSA-N 303.427 3.115 30 40 DGEB N#Cc1ccc(OCCOc2ccc(-c3nnco3)cc2)cc1 14117131 JITKNLMDKXYTGG-UHFFFAOYSA-N 307.309 3.066 30 40 DGEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OC 20761589 FEDWJOQEQCSCRL-XDHOZWIPSA-N 314.385 3.226 30 40 DGEB C/C(=N/N(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 31689736 SHTWWIFIEBJAFC-VKAVYKQESA-N 302.399 3.040 30 40 DGEB C[C@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cc2)C[C@H](C)O1 64550289 WIMCPYJBHYZJTI-KBPBESRZSA-N 308.385 3.310 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@H]1c1cccn1C 72314797 VWNCFFXVDOVAPS-KDOFPFPSSA-N 323.396 3.028 30 40 DGEB CC/N=C(/NCc1nc(C)c(C)s1)N1C[C@H]2CCCC[C@H]2C1 95974946 IAVJSKRPOLYDHH-GASCZTMLSA-N 320.506 3.347 30 40 DGEB N#Cc1ccc(CNC(=O)C[C@H]2CCOc3ccccc32)c(F)c1 96409877 VASUKTVSMCXZDS-CQSZACIVSA-N 324.355 3.270 30 40 DGEB C/C(NC(=O)[C@]1(C)CC1(Cl)Cl)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100746046 NMDNFFOFDGFGOO-FNCCLWNBSA-N 316.228 3.206 30 40 DGEB biogenic C#CCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21 100875365 LJURXJXIQMQJBJ-ICFOKQHNSA-N 316.382 3.278 30 40 DGEB O=[N+]([O-])c1ccc(N/N=C2\CCc3ccccc32)c([N+](=O)[O-])c1 102946723 NQCDWRIWARFUKB-DTQAZKPQSA-N 312.285 3.265 30 40 DGEB Cc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1Cl 107756945 DAGLRISUSQMDDL-QGMBQPNBSA-N 320.849 3.223 30 40 DGEB C=CCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O 217811866 RKELZHZXXKBFPG-ZDUSSCGKSA-N 300.232 3.008 30 40 DGEB CCc1cc(C#N)c(NC(=O)Cc2ccc3c(c2)COC3)s1 541610673 ATQZRHYUEYYPBG-UHFFFAOYSA-N 312.394 3.394 30 40 DGEB CC(=O)N(C1=CC(=O)c2ccccc2C1=O)c1ccc(C)cc1 1717351 NVCAELROYZXJAP-UHFFFAOYSA-N 305.333 3.311 30 40 DGEB COc1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1 4535921 QVAOYGKHWDLBJZ-UHFFFAOYSA-N 318.760 3.020 30 40 DGEB C#Cc1cccc(NC(=O)c2ccc(-n3nccc3C)cc2)c1 12783250 KGMCNEHWMRWUKK-UHFFFAOYSA-N 301.349 3.414 30 40 DGEB N#Cc1ccc(NC(=O)COc2ccc(F)c(Cl)c2)cc1 15281006 RBTJLBXLVPDVHC-UHFFFAOYSA-N 304.708 3.368 30 40 DGEB C#CCNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 17797375 NXMNGHFCRZRKEQ-UHFFFAOYSA-N 317.344 3.131 30 40 DGEB Cc1ccc(/C=N/c2cccc(N(C)S(C)(=O)=O)c2)cc1 19855715 CFEQZCFOMFGFID-SFQUDFHCSA-N 302.399 3.141 30 40 DGEB Cc1cc[n+](CC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 35606855 LBVUZKDSIIYPMP-UYRXBGFRSA-N 307.417 3.163 30 40 DGEB C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 48664595 QGBWMNILLJRXFJ-YGRLFVJLSA-N 312.822 3.069 30 40 DGEB C[C@H](OCc1ccccc1)/C(O)=N/c1nc(-c2ccccn2)n[nH]1 53527313 DVDZKJFPDZCHBT-LBPRGKRZSA-N 323.356 3.060 30 40 DGEB C=C(C)COc1ccc(C(=O)N[C@H](CCC)CC(=O)O)cc1 55200415 HUXLGGJBPSDFEM-CQSZACIVSA-N 305.374 3.015 30 40 DGEB Cc1ccc(-c2nc(CO/N=C(/N)Cc3ccccc3)no2)cc1 58342536 FVNJQDCCCFSQDA-UHFFFAOYSA-N 322.368 3.077 30 40 DGEB COc1ccc2cc(NC(=O)N(CCC#N)CC3CC3)ccc2n1 78546212 SNLVCMUWWRJKJE-UHFFFAOYSA-N 324.384 3.401 30 40 DGEB CCN(Cc1ccoc1)S(=O)(=O)c1ccc(C#N)cc1Cl 96001957 WMSXPYXAUMPIRG-UHFFFAOYSA-N 324.789 3.015 30 40 DGEB Cc1nc(-c2ccc(CC/N=C(\N)N(C)C3CC3)s2)cs1 181461263 SOTCKGIJOUJIKY-UHFFFAOYSA-N 320.487 3.131 30 40 DGEB CCCCCCCc1nnc(SCC(=O)NC2CC2)n1CC 408561012 UWOPTPAIIKROSQ-UHFFFAOYSA-N 324.494 3.182 30 40 DGEB Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C#N)c1C 2748821 TWHNUWXFSRUUQG-GHMZBOCLSA-N 306.387 3.066 30 40 DGEB CCCC[C@@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N 4127220 LKSXXTHOGBYUMN-WRFANHODSA-N 312.373 3.013 30 40 DGEB COCC/N=C(/S)NN(c1ccccc1)c1ccccc1 13684246 ZTUBIIWVFNNHTK-UHFFFAOYSA-N 301.415 3.262 30 40 DGEB C=CCN1C(=O)N/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O 13841695 RKANYQJXEIQJBR-GXDHUFHOSA-N 312.300 3.164 30 40 DGEB C=C(C)CN(CC)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 21007230 PINXIWWQKAKMAI-LLVKDONJSA-N 304.415 3.158 30 40 DGEB C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 33375183 GYYPUDSYOWXIKT-GDNBJRDFSA-N 300.274 3.339 30 40 DGEB COc1cc(/C=C2\Cc3ccccc3C2=O)cc([N+](=O)[O-])c1O 35600433 LJEZUBXUAWJQDS-WUXMJOGZSA-N 311.293 3.131 30 40 DGEB CCc1cccc(OCC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1 40461115 HLSOINKXQDEGNJ-OAHLLOKOSA-N 319.364 3.381 30 40 DGEB CCNC(=O)COc1ccc(/C=C/C(=O)c2cccs2)cc1 58356783 HNSKDJMPEJEUHX-JXMROGBWSA-N 315.394 3.159 30 40 DGEB C[C@@H](C1CC1)N(CCC#N)C(=O)C[C@@H]1CCOc2ccccc21 71910557 NCDNSEDAWHKHHF-HOCLYGCPSA-N 312.413 3.484 30 40 DGEB Cc1ccc(C)c(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 72331275 XWANAMWKHSQCRO-UHFFFAOYSA-N 319.408 3.138 30 40 DGEB COC(=O)[C@H](NCc1cc2ccccc2[nH]1)c1cccc(C#N)c1 83030974 VXBMGGJSZPYUGV-GOSISDBHSA-N 319.364 3.043 30 40 DGEB O=C1Nc2ccc(Br)cc2/C1=N/Nc1ccccc1 90459270 PIOCKUWLSXRGEE-UHFFFAOYSA-N 316.158 3.217 30 40 DGEB C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 224908581 BCMZQTKVJTWZMX-UHFFFAOYSA-N 321.373 3.216 30 40 DGEB C#CC1(O)CCN(C(=O)c2ccccc2Oc2ccccc2)CC1 585131584 ZRIGREGZSVPIEH-UHFFFAOYSA-N 321.376 3.079 30 40 DGEB Cc1ccc(OC(=O)CCC(=O)Nc2cccc(C#N)c2)cc1 142160 ZXPKWZHUKYBYBG-UHFFFAOYSA-N 308.337 3.191 30 40 DGEB COc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)c1ccccc1 6046515 NOUDOZVBTQWIAT-KRWDZBQOSA-N 322.364 3.206 30 40 DGEB CCOc1ccc(O)c(/C=N/Cc2ccc(OC)c(OC)c2)c1 6508357 XRSRMRMEHYIBHF-XDHOZWIPSA-N 315.369 3.427 30 40 DGEB Cc1ccccc1C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 14183575 ZQEWSDSEHYWFDV-LJQANCHMSA-N 319.408 3.018 30 40 DGEB C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)N(C)C3 20840828 NDDUBLGQKFFMCH-UHFFFAOYSA-N 321.471 3.073 30 40 DGEB C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccc(C#N)cc1 58245164 GKIPWEDKTVPSOZ-UHFFFAOYSA-N 321.355 3.042 30 40 DGEB COc1cccc(/C=C/C(=O)c2cnn(C(C)C)c2)c1OC 58297252 SMIXWRVUHXLNEU-CMDGGOBGSA-N 300.358 3.377 30 40 DGEB COc1ccccc1[C@H](C#N)NC(=O)c1ccc2cc[nH]c2c1 68358241 LEPLJQFVSHKCDT-INIZCTEOSA-N 305.337 3.171 30 40 DGEB C=CCN(CC=C)Cc1cc(-c2ccc(F)cc2)cn2nnnc12 72392337 PEGBICCBMMFGDK-UHFFFAOYSA-N 323.375 3.104 30 40 DGEB CCn1nc(C)c(C(=O)/C=C/c2cnc3cccc(C)n23)c1C 79014628 NBMTUJWNLDWFRV-MDZDMXLPSA-N 308.385 3.372 30 40 DGEB COc1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 100965091 CAMKXDXQEMZMQQ-SZOSJPDRSA-N 303.387 3.292 30 40 DGEB CCc1ccc(C(=O)/C=C/NCc2ccc3c(c2)OCO3)cc1 109662334 AOSWPNISXCEMHR-MDZDMXLPSA-N 309.365 3.464 30 40 DGEB N#CCC(=O)N1CCC(c2ccccc2Br)CC1 189579222 KSLPJONGIARNNN-UHFFFAOYSA-N 307.191 3.069 30 40 DGEB C=CCOc1ccc(NC(=S)NCCCOC(C)C)cc1 225376066 VUUCUJBNOFOVDG-UHFFFAOYSA-N 308.447 3.353 30 40 DGEB CC1(C)OB(c2c(F)cc(F)cc2Br)OC1(C)C 642814258 ASAQCQPVCFSRQX-UHFFFAOYSA-N 318.954 3.027 30 40 DGEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)[C@H]3CC[C@H](C)CC3)[C@@H]2C1 1565553641 GSMJRPZPHSTVEY-TXTZMMAHSA-N 321.461 3.021 30 40 DGEB COc1ccc(CN(C)C(=O)/C=C/c2ccccc2C#N)cc1 48263578 YDBRXWLNNMIDSP-FMIVXFBMSA-N 306.365 3.239 30 40 DGEB C#CC[C@@H](OC(=O)c1ccc2c(c1)nc(C)n2C)c1ccccn1 97374876 OXNDBVYVJIGAFK-GOSISDBHSA-N 319.364 3.198 30 40 DGEB N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 3474570 JPMBGWAENMXQDG-UHFFFAOYSA-N 314.728 3.007 30 40 DGEB COC(=O)c1cc(NC(=O)c2cccc(C#N)c2)ccc1Cl 13012750 YMGFMSKNTBGCQC-UHFFFAOYSA-N 314.728 3.251 30 40 DGEB Cc1nc(C2CC2)nc2sc(C(=O)N[C@@H](C)CC#N)c(C)c12 65522755 AMINWYRMYNEKQW-QMMMGPOBSA-N 314.414 3.218 30 40 DGEB C=CCNC(=O)c1cnn(-c2ccccc2)c1-c1ccccc1 5725796 HADFDVUXFFWWMI-UHFFFAOYSA-N 303.365 3.455 30 40 DGEB C=CCCO[C@H](C)C(=O)N[C@@H](c1ccccc1)c1ccccn1 69324392 BCDFKEBBRXERPK-QAPCUYQASA-N 310.397 3.268 30 40 DGEB C/C(Cc1ccccc1)=N\NS(=O)(=O)c1ccc(Cl)cc1 17056335 ODWZNNKHPIHXHG-SFQUDFHCSA-N 322.817 3.237 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1CCCN1CCOc1cccc(C#N)c1 72253581 CIKYHMLYWZLCFF-SFHVURJKSA-N 324.428 3.125 30 40 DGEB N#Cc1cccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CC2)c1 225989860 LAEBZDKDXWQCIU-UHFFFAOYSA-N 307.309 3.137 30 40 DGEB C=CCOc1ccccc1CN1C(=O)/C(=N\O)c2cccc(C)c21 46084791 QMMUGXJFICJCCA-JZJYNLBNSA-N 322.364 3.285 30 40 DGEB Cc1nc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2n1C 225893033 SZFKIKBDLJUBRG-UHFFFAOYSA-N 304.353 3.200 30 40 DGEB CCCn1c(C)nc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 256051630 JYIMPAUGBZUCEA-UHFFFAOYSA-N 300.211 3.054 30 40 DGEB CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 13958892 SEPSPNISEZJNDI-ISLYRVAYSA-N 316.426 3.396 30 40 DGEB COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 20926929 SMKBGYBYOIPMKA-GZTJUZNOSA-N 315.329 3.448 30 40 DGEB C=CCOC(=O)Nc1c(C(=O)OC)[nH]c2ccc(Cl)cc12 2313885 BLUDVKCHSYVVEB-UHFFFAOYSA-N 308.721 3.342 30 40 DGEB COC(=O)c1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 5693906 HOMRZSXXRBCADU-XDHOZWIPSA-N 305.337 3.467 30 40 DGEB N#CC1(NC(=O)CSc2ccc3ccccc3n2)CCCC1 5627518 NFTJBYYLBZYZBQ-UHFFFAOYSA-N 311.410 3.279 30 40 DGEB COc1cc2c(cc1/C=N/c1ccc([N+](=O)[O-])cc1)OCO2 409068611 UFGCJXOUBGEVLP-LZYBPNLTSA-N 300.270 3.083 30 40 DGEB N#Cc1ccc(NC(=O)NOCc2ccccc2)cc1Cl 69563855 VSPGKJOHTRTNQJ-UHFFFAOYSA-N 301.733 3.465 30 40 DGEB Cc1ccc(C)c(CC(=O)[C@@H](C#N)C(=O)Nc2ccccc2F)c1 100790664 UIDRQFZSVSCTFA-OAHLLOKOSA-N 324.355 3.333 30 40 DGEB CN(C)Cc1c(O)ccc2c1O/C(=C\c1ccccc1F)C2=O 20624773 MZHZRYHDVWMOQT-SXGWCWSVSA-N 313.328 3.209 30 40 DGEB CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br 94726 QPFBSBAKWFUQIV-UXBLZVDNSA-N 310.147 3.164 30 40 DGEB CCCn1c(SCC#N)nc2sc3c(c2c1=O)CCCC3 3362874 WLPUPNYHLYATES-UHFFFAOYSA-N 319.455 3.362 30 40 DGEB Fc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)c(F)c1 5161936 WUNJROQRQGUTAD-UDWIEESQSA-N 317.339 3.247 30 40 DGEB C=C(C)COc1ccc(C(=O)N[C@@H](CCC)CC(=O)O)cc1 55200408 HUXLGGJBPSDFEM-AWEZNQCLSA-N 305.374 3.015 30 40 DGEB C/N=C(/NC)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 58405053 RCXAGIFQRVXMEI-MDAWKPQNSA-N 305.425 3.079 30 40 DGEB CC(C)(C)c1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)o1 69628786 IYLFKVXXJLZPMA-UHFFFAOYSA-N 304.331 3.298 30 40 DGEB Cc1noc2ncc(NC(=O)N(C)Cc3ccc(C#N)cc3)cc12 75146042 ROJCKWRYCWXWTM-UHFFFAOYSA-N 321.340 3.067 30 40 DGEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CC[C@H](O)C4)[C@H]3CC[C@@]21C 83292006 XSQAQKNJHGGMRV-OYPWXNEASA-N 300.442 3.428 30 40 DGEB CC(=O)Nc1nnc(SCC#Cc2ccc(Cl)cc2)s1 85251703 AUCBRZSEXOOQGL-UHFFFAOYSA-N 323.830 3.294 30 40 DGEB C#CCOc1cc(F)ccc1NCc1ccc([S@@](C)=O)cc1 85329318 PNSWCMMFCRNTHP-QFIPXVFZSA-N 317.385 3.187 30 40 DGEB C=C(C)COc1cccc(NC(=O)N[C@@H]2CCO[C@H](C)C2)c1 95982989 NFBOQIPOMYVBDW-UKRRQHHQSA-N 304.390 3.331 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1nc(-c2ccccc2)no1 1328844719 UQXSHQOJTILAPY-IYBDPMFKSA-N 323.396 3.379 30 40 DGEB Cc1nc2ccccc2n1C1CN(Cc2ccc(C#N)cc2F)C1 1775973801 FXBCCLVLBCCAIB-UHFFFAOYSA-N 320.371 3.412 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C(C)(C)C)cc1 147725 BEEKCAHRNQNEIG-MRXNPFEDSA-N 310.401 3.454 30 40 DGEB Cc1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1 5542292 TYKVNINCXNXBLL-CAOOACKPSA-N 313.313 3.386 30 40 DGEB CN(C)C(=O)[C@H](Oc1ccc(C#N)cc1Cl)c1ccccc1 7857833 NLQBYZCQFSZIGL-MRXNPFEDSA-N 314.772 3.420 30 40 DGEB C/C(O)=N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(F)cc1F 15979660 PQODLJDZJMJONR-UHFFFAOYSA-N 319.315 3.448 30 40 DGEB N#Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1 29266567 QDNNISPMWMWUBL-UHFFFAOYSA-N 319.364 3.047 30 40 DGEB N#Cc1cccnc1NCc1cccc(OC[C@H]2CCCO2)c1 52453323 ZBWITIZUZHJWBZ-QGZVFWFLSA-N 309.369 3.123 30 40 DGEB N#Cc1nn(CC(=O)Nc2ccccc2)c2ccc(Cl)cc12 71882410 VKTDJIPGFAFGFF-UHFFFAOYSA-N 310.744 3.200 30 40 DGEB COc1cc(CN(C)CC#N)ccc1OCc1cccc(C#N)c1 95398044 YALGTRNEIAAUHS-UHFFFAOYSA-N 321.380 3.101 30 40 DGEB Cc1cc([C@H](C)NS(=O)(=O)CCCCC#N)c(C)s1 96405209 ZLBSBKKXRASFSY-NSHDSACASA-N 300.449 3.039 30 40 DGEB N#Cc1cc(NCc2ccn(C3CCCC3)n2)ccc1[N+](=O)[O-] 97145214 ANHDSUYDFYHQSC-UHFFFAOYSA-N 311.345 3.390 30 40 DGEB O=C1C[C@H](c2cccc(F)c2)C2=C(O1)C(=O)c1ccccc1C2=O 100207486 DQMVOFRGANVPQM-CQSZACIVSA-N 322.291 3.190 30 40 DGEB COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1ccccc1C#N 107924215 FESZTRNHSUVJQX-CMDGGOBGSA-N 310.309 3.393 30 40 DGEB CCc1cc(C#N)c(NC(=O)CSC[C@@H]2CCCCO2)s1 170763369 GIYCUVOJAJTKDA-LBPRGKRZSA-N 324.471 3.423 30 40 DGEB COc1ccccc1C=Nn1c(S)nnc1-c1ccc(C)cc1 253616960 GZISAVIYTQVALT-UHFFFAOYSA-N 324.409 3.433 30 40 DGEB COc1cccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1 409043386 FCMRAIOLSIDXMC-SWNXQHNESA-N 318.192 3.409 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C\N1CCCc2ccccc21 577007 AQEKYJQEWUHWKR-NTCAYCPXSA-N 305.333 3.125 30 40 DGEB C=CCSc1nc2sc(-c3ccccc3)cc2c(=O)n1N 2181061 UDYJIEQTJRPTOM-UHFFFAOYSA-N 315.423 3.117 30 40 DGEB CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 4696233 JGUWYXYEORLYAC-UHFFFAOYSA-N 307.353 3.405 30 40 DGEB C/C(=N\NC(=S)Nc1cccc(Cl)c1)c1ccccn1 5957182 QJEQNMXYYQUOAY-VCHYOVAHSA-N 304.806 3.446 30 40 DGEB C=CCOc1ccc(/C=C/C(=O)O[C@H]2CCCCC2=O)cc1 7977298 CBEMWIGSKNGJFR-KQPPXVQYSA-N 300.354 3.320 30 40 DGEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S 12563655 TTWRKCHHYRZIMM-LCYFTJDESA-N 321.423 3.091 30 40 DGEB Cc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637355 SBTPGZODRBPCBG-CJNGLKHVSA-N 302.337 3.026 30 40 DGEB C=CCOC(=O)c1nnc2c(-c3ccccc3)c(CC)nn2c1C 20797695 IJUKVTKZVIKVPY-UHFFFAOYSA-N 322.368 3.005 30 40 DGEB C=CCSc1nc2ccc(NC(=O)/C=C\C(=O)O)cc2s1 31769036 SKAXQXINMWLJQQ-WAYWQWQTSA-N 320.395 3.154 30 40 DGEB C=CCNc1nc(-c2cnn(CC)c2C)cc(C(F)(F)F)n1 36614006 ABYJIMKRGOBDKR-UHFFFAOYSA-N 311.311 3.285 30 40 DGEB CC(=O)Nc1ccc2c(c1)Cc1cc(/N=C3/C=CC(=O)O3)ccc1-2 104261255 CTUSNCAJZNGQST-UZYVYHOESA-N 318.332 3.359 30 40 DGEB CCCCOc1ccc(NC(=O)[C@](C)(CC)OC)cc1C#N 225791215 AGWWDXSJRGHLTR-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB CCOC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 408905330 XIZVLNHWUNXOHY-LICLKQGHSA-N 314.297 3.228 30 40 DGEB C=CCNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 3565756 NNNHLGGKPPSKPB-UHFFFAOYSA-N 303.365 3.455 30 40 DGEB CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1F 4320956 DUNZWBGJYFFKQH-CYVLTUHYSA-N 301.317 3.450 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/Nc2nc3c(s2)CCCC3)cc1 4419806 AOFLEPMBCRGDDI-OQLLNIDSSA-N 302.359 3.376 30 40 DGEB COc1ccc([C@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)cc1 5342764 QYPRBYLRUZASNE-FHLIZLRMSA-N 324.424 3.381 30 40 DGEB C[C@H](OCC#CCN1CCOCC1)n1cccc1-c1ccccc1 20477475 GDLQSXUQBJDQFJ-SFHVURJKSA-N 324.424 3.026 30 40 DGEB O=C(O)CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1 47202722 VLOGDVMGMVHPGF-KAMYIIQDSA-N 324.332 3.199 30 40 DGEB N/C(=N\c1ccccc1)NC[C@H](c1cccs1)N1CCCC1 69350348 JDNHCIWILRRGDT-OAHLLOKOSA-N 314.458 3.121 30 40 DGEB N#Cc1cccnc1NCc1nccn1CCCc1ccccc1 81033200 KBERPVWRMZGUNK-UHFFFAOYSA-N 317.396 3.395 30 40 DGEB N#Cc1ccccc1OC[C@H](O)c1ccc(OC(F)F)cc1 95439003 IVBYIWAAQIDLOQ-AWEZNQCLSA-N 305.280 3.272 30 40 DGEB COc1c(I)cc(C(C)(C)C)cc1C#N 225292768 MTECZBKKZNSIJJ-UHFFFAOYSA-N 315.154 3.469 30 40 DGEB CN(c1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C#N)o1 286481222 CHNMTVYJTYRGAC-UHFFFAOYSA-N 318.398 3.274 30 40 DGEB N#Cc1cccc(NC(=O)CSc2ncnc3ccccc23)c1 3254343 UXRLUNPSOIGWDJ-UHFFFAOYSA-N 320.377 3.232 30 40 DGEB CC(=O)Nc1ccc(/C=N\N=C\c2ccc(NC(C)=O)cc2)cc1 5329460 IJZPLXLJPCGXJX-UHWBUFEVSA-N 322.368 3.056 30 40 DGEB Clc1nc2ccccn2c1/C=N/Nc1nc2ccccc2[nH]1 5588850 BZZJVURYHWSJGV-RQZCQDPDSA-N 310.748 3.310 30 40 DGEB N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(=O)O 5589180 BCIGITMPKJQGJB-UHFFFAOYSA-N 304.758 3.450 30 40 DGEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c1 7743964 UEOVLGASMGNQGA-MDZDMXLPSA-N 310.309 3.449 30 40 DGEB Cc1cccc2sc(NC(=O)COc3ccc(C#N)cc3)nc12 7747438 IIAHOJZJHLHDTB-UHFFFAOYSA-N 323.377 3.494 30 40 DGEB COc1c(F)c(F)c(C(=O)Nc2ccccc2C#N)c(F)c1F 9141790 JJWXESWLNRIJMU-UHFFFAOYSA-N 324.233 3.376 30 40 DGEB COc1cccc(-c2noc(CNc3ccc(C#N)cc3)n2)c1 12550155 AZARPGOQXZXDFW-UHFFFAOYSA-N 306.325 3.229 30 40 DGEB N#Cc1ccc(CCC(=O)OCC(=O)c2ccc(F)cc2)cc1 12953349 FOAYAXCZDXRALI-UHFFFAOYSA-N 311.312 3.056 30 40 DGEB CN1C(=O)/C(=N\N=C2\C[C@@H](c3ccccc3)N=N2)c2ccccc21 13940421 YHJTWYYAQSNZSV-RQEJHHBPSA-N 317.352 3.363 30 40 DGEB O=C(O)c1ccccc1-c1ccc(/C=N\Nc2ccccn2)o1 33786603 BTUHMNBOWMMVBQ-ODLFYWEKSA-N 307.309 3.486 30 40 DGEB Cc1ccc(C)c(N2CCN(Cc3ccccc3C#N)CC2)c1 57711345 QCTSBCRAIZMQKH-UHFFFAOYSA-N 305.425 3.497 30 40 DGEB N#Cc1cccc(OCc2ccoc2C(=O)N2CCCCC2)c1 69463962 JQFNJOZCOZURMX-UHFFFAOYSA-N 310.353 3.356 30 40 DGEB Cc1cc(C(=O)[C@H](C#N)c2ccccn2)c(C)n1-c1cccnc1 69952334 NSCHRKUNVZDGKS-QGZVFWFLSA-N 316.364 3.374 30 40 DGEB CC[C@H]1CS/C(=N\c2ccccc2)N1C(=O)c1cnccn1 96295724 HARPLZBKDAVDTP-LAVFMPCWSA-N 312.398 3.132 30 40 DGEB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OC)cc1C#N 225802714 KKFNBRVSFZJHGW-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB N#Cc1cccc(C(=O)N[C@H]2CC[C@H](Oc3ccccn3)CC2)c1 245053401 OSKBVTVGYMSVSV-QAQDUYKDSA-N 321.380 3.073 30 40 DGEB O=C(O)c1cc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O 409067591 FTVFJKAPLHQEKU-APSNUPSMSA-N 320.688 3.403 30 40 DGEB O=C(O)C[C@@H](n1nc(C(F)F)cc1C(F)F)C(F)(F)F 685936508 CERSQNCSENZOMV-RXMQYKEDSA-N 308.153 3.336 30 40 DGEB COc1cccc(C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1 694942507 XXJIXLMPMHUGMU-UHFFFAOYSA-N 302.101 3.013 30 40 DGEB CC[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2772319 OPOUFVDEDCYCJL-SCSAIBSYSA-N 319.167 3.369 30 40 DGEB C[S@@](=O)c1ccc(NC(=O)c2ccccc2Cl)cc1C#N 4060102 FOWCJGFQJPZWFU-NRFANRHFSA-N 318.785 3.201 30 40 DGEB CCC[C@H](C(=O)OCC)/C(C)=N/Nc1ccccc1[N+](=O)[O-] 4616938 WTHDKHSPTSJGRN-JASJWYONSA-N 307.350 3.362 30 40 DGEB CN(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccco2)cc1 5810228 XBMWKXRKSLXOAO-MHWRWJLKSA-N 313.386 3.149 30 40 DGEB Cc1cc(OC(=O)C2CC2)cc2c1C(=O)/C(=C/c1cccnc1)O2 6671662 WKOGRECDSBHDEF-PXNMLYILSA-N 321.332 3.322 30 40 DGEB COc1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1OC 8126206 KKYBLPPJRFZQSJ-UHFFFAOYSA-N 324.380 3.341 30 40 DGEB Cc1ccc(-n2c(C)nnc2SC[C@H](C#N)CCC#N)cc1 12550122 HASAPNBMLOVDNL-AWEZNQCLSA-N 311.414 3.420 30 40 DGEB C[C@H]1C(=O)N(Cc2cccc(C#N)c2)C(=O)N1c1ccc(F)cc1 14196428 SMWXKGDXSDTVQB-LBPRGKRZSA-N 323.327 3.055 30 40 DGEB COc1ccc(/C=N/Nc2nc(C)c(C(C)=O)s2)c(OC)c1 27021206 LHUMZRUUOCMZFI-LZYBPNLTSA-N 319.386 3.117 30 40 DGEB CC(=O)c1cccc(NCC(=O)Nc2ccc(CC#N)cc2)c1 30289289 YWBQKYYQSBFRJA-UHFFFAOYSA-N 307.353 3.006 30 40 DGEB CCN(C(=O)NCc1ccccn1)[C@@H](C)c1ccc(C#N)cc1 69440443 BAKJFYDFFJUPHP-AWEZNQCLSA-N 308.385 3.246 30 40 DGEB Nc1cc(C(=O)OCC#Cc2ccccc2Cl)cnc1Cl 95452623 PVDODTCHCVNPFX-UHFFFAOYSA-N 321.163 3.179 30 40 DGEB C[C@@H](NCC(=O)NC1(C#N)CCCC1)c1ccc(F)c(Cl)c1 95984585 LWLXCKYPOKKULS-LLVKDONJSA-N 323.799 3.082 30 40 DGEB C[C@@H](OC(=O)c1cccc(Nc2cnccn2)c1)C(C)(C)C#N 97034359 IYJLVRIJJMBMCY-GFCCVEGCSA-N 310.357 3.315 30 40 DGEB Cc1noc(C)c1CCCNc1ccc([N+](=O)[O-])c(C#N)c1 97145068 KSKXERURVRYPPU-UHFFFAOYSA-N 300.318 3.116 30 40 DGEB C[C@H](C[C@@H](O)c1ccccc1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145105 BKFONQXTQSNHFB-SJKOYZFVSA-N 311.341 3.391 30 40 DGEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1csc(C)n1)C2 107711640 PVCLIQFSKOWKLJ-SJORKVTESA-N 322.474 3.025 30 40 DGEB C[C@@H]1CN(C[C@@H](C#N)CCC#N)C[C@@H](c2ccc(F)cc2)O1 110621581 XLJUMDFBDHMVMY-CPUCHLNUSA-N 301.365 3.031 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O 118935501 FNRMBSNOUHBOND-IUZULKJOSA-N 304.430 3.090 30 40 DGEB in-vitro CCOCCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 225882040 UARFLNXFHGHXGG-UHFFFAOYSA-N 305.765 3.424 30 40 DGEB Cc1ccsc1/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O 2439684 FCPXYZIXJQYMOE-ZSOIEALJSA-N 315.394 3.440 30 40 DGEB COc1ccc(/C(C)=N/Nc2nc3ccccc3[nH]2)c(OC)c1 6210384 PKAOIYPZUUSFBB-RGVLZGJSSA-N 310.357 3.416 30 40 DGEB Cn1cnnc1S/C=C\C(=O)c1cccc(Br)c1 16382656 WVBAIBOCWYJWMT-WAYWQWQTSA-N 324.203 3.066 30 40 DGEB O=C1C[C@H](c2cccs2)CC2=N[C@H]3CCCC[C@@H]3NC=C12 17025033 IWJDCNMNLSHXAS-XBFCOCLRSA-N 300.427 3.434 30 40 DGEB N#Cc1ccc(NC(=O)NCc2ccc(N3CCCC3)cc2)cc1 31091107 QXXIYEPFOAIRGO-UHFFFAOYSA-N 320.396 3.480 30 40 DGEB Cc1cc([C@@H](C#N)C(=O)c2csc(-c3ccco3)n2)nc(C)n1 41560634 BTKNEVNBUJNXDL-LLVKDONJSA-N 324.365 3.300 30 40 DGEB Cc1ccsc1CN(C)CC(=O)Nc1oc(C)c(C)c1C#N 48277016 KANBKPLXFZWLPW-UHFFFAOYSA-N 317.414 3.209 30 40 DGEB C[C@H](Nc1cccc(F)c1C#N)c1ccc(-n2cncn2)cc1 65564948 FPPHKPPDOKKWQQ-LBPRGKRZSA-N 307.332 3.451 30 40 DGEB C=C(Br)CNC(=S)Nc1ccc(C(C)=O)cc1 66012542 DJCJDUJTFRKZAY-UHFFFAOYSA-N 313.220 3.084 30 40 DGEB N#Cc1ccc(CN2CCC[C@@H]2c2noc(C3CC3)n2)c(F)c1 72300077 KKEPOWUPYFHGNX-OAHLLOKOSA-N 312.348 3.295 30 40 DGEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1O 95936572 KBFMVJHKOBUUHQ-YBEGLDIGSA-N 301.302 3.145 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)N[C@H](C)C(=O)O 100922013 VMJWGDJXDFPKEM-CQSZACIVSA-N 321.483 3.300 30 40 DGEB N#CCc1ccc(Oc2ccc(NC(=O)C3(O)CCC3)cc2)cc1 195567267 TYHDBQYEEXJYDE-UHFFFAOYSA-N 322.364 3.398 30 40 DGEB Cc1ccc(NC(=O)Cn2c(C#N)cc(N)c2CCC(C)C)cc1 225860513 JHDVZELVELCYNZ-UHFFFAOYSA-N 324.428 3.478 30 40 DGEB N#Cc1cc(Cl)ccc1NC[C@H]1CCC2(CCOCC2)[C@H]1O 253392996 MILQXOMHSBNIEE-WBMJQRKESA-N 320.820 3.191 30 40 DGEB C=C(C)CN(Cc1ccccc1)C(=O)c1cnn(CCC#N)c1C 585128777 NFOXRCFWVRFAQL-UHFFFAOYSA-N 322.412 3.324 30 40 DGEB CC(C)(C)[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 489586 IYKQTVFUXRFGAO-MJGOQNOKSA-N 300.446 3.409 30 40 DGEB biogenic COC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 3148065 NQTMOYIHCDAZAM-RQZCQDPDSA-N 314.297 3.146 30 40 DGEB CC1(C)CC(=O)C(=NNc2ccccc2Br)C(=O)C1 3156452 CIOSUICPVBVRDB-UHFFFAOYSA-N 323.190 3.175 30 40 DGEB N#Cc1ccccc1NC(=O)CN[C@H]1CCCc2ccccc21 3288708 ZUJUDADZZWDIQN-SFHVURJKSA-N 305.381 3.164 30 40 DGEB [N-]=[N+]=Nc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F 13799635 DAPPSIOYEKAAFQ-UHFFFAOYSA-N 306.228 3.255 30 40 DGEB COc1ccc(/C=C\C(=O)c2c(O)cc(OC)cc2OC)cc1 17300278 CGIBCVBDFUTMPT-TWGQIWQCSA-N 314.337 3.314 30 40 DGEB biogenic,in-vitro C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc(C2CC2)cs1 30112543 DTEDQACGUKUNMS-SNVBAGLBSA-N 313.382 3.298 30 40 DGEB CCN(Cc1ccccc1[N+](=O)[O-])C(=O)c1ccc(C#N)cc1 40512617 ANMSKULTKWOZBI-UHFFFAOYSA-N 309.325 3.129 30 40 DGEB COc1cc(C(=O)/C=C/c2cccs2)ccc1S(C)(=O)=O 57809989 RCUYJNAXXPOPSK-VOTSOKGWSA-N 322.407 3.056 30 40 DGEB C=CCN1CCC[C@@]12CCCN(C(=O)CCc1ccccc1)C2 96214752 DQPFKLYSKUJRRE-HXUWFJFHSA-N 312.457 3.262 30 40 DGEB COc1cc(C#N)ccc1CN[C@H](C)c1cccc([N+](=O)[O-])c1 180426198 FTGGSJYOZOWUBB-GFCCVEGCSA-N 311.341 3.326 30 40 DGEB CC(C)(C)c1ccc(N=C(O)CN2CCCC2=O)cc1[N+](=O)[O-] 330032496 OCTXAZVQRKEJCZ-UHFFFAOYSA-N 319.361 3.103 30 40 DGEB CC(C)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409097775 NMHZRBJAMRGRAR-VCHYOVAHSA-N 314.345 3.471 30 40 DGEB CCN(CC)c1ccc(-c2nnc(SCC#N)n2CC)cc1 6986248 XQRLGPIRDSBEPS-UHFFFAOYSA-N 315.446 3.427 30 40 DGEB COCCC/N=C(/S)Nc1ccc(N2CCCCC2)cc1 13636270 TXYKRLIDXKTMGP-UHFFFAOYSA-N 307.463 3.411 30 40 DGEB C[C@H](C#N)CNC(=O)[C@@H](C)Nc1ccc(Cl)cc1Cl 95396518 VTNWSSXEOQZIJL-RKDXNWHRSA-N 300.189 3.070 30 40 DGEB CCOc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1C 32586427 NNKFFIULHUEHRI-UHFFFAOYSA-N 316.382 3.066 30 40 DGEB N#Cc1cccnc1Sc1nnc(NCc2ccco2)s1 78744511 FOBNNJZERVYNOW-UHFFFAOYSA-N 315.383 3.161 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cccc(Cl)c1Cl 78984555 DQIMKBACIZSZKR-YUMQZZPRSA-N 308.186 3.013 30 40 DGEB OCC/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 72238895 MLVMVWPHHLTKNM-UDWIEESQSA-N 309.344 3.090 30 40 DGEB O=[N+]([O-])c1cc(Br)ccc1-c1ccc(/C=N/O)o1 73640479 YOMOZTWLLKQRLV-AWNIVKPZSA-N 311.091 3.425 30 40 DGEB COc1cccnc1N=C(O)[C@@H](C)Cn1ncc2ccccc21 330032455 NHWQEBWEAMBRLP-LBPRGKRZSA-N 310.357 3.364 30 40 DGEB CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2C#N)cc1 52858215 RRYMDTBFDPUFOA-UHFFFAOYSA-N 320.801 3.227 30 40 DGEB C=CCc1cc(C(=O)NCCCN2CCCCC2)ccc1OC 13647262 VRGXGEAKANARPE-UHFFFAOYSA-N 316.445 3.030 30 40 DGEB N#Cc1c(F)ccc(NC(=O)c2ccccc2N[N+]#N)c1F 16158803 SRWCIEHQRSKTCT-UHFFFAOYSA-O 300.248 3.269 30 40 DGEB C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(OC)ccc21 100874971 BVUAGXDBCFKFNI-MSUUIHNZSA-N 314.366 3.232 30 40 DGEB N#Cc1ccc(C(=O)NCc2cc(-c3cccs3)on2)cc1 38753946 WKQPANLGVMASLM-UHFFFAOYSA-N 309.350 3.205 30 40 DGEB CC[C@](CNC(=O)c1cccc(C#N)c1)(OC)c1ccccc1 96123691 BJXMMPMLGYEKLT-LJQANCHMSA-N 308.381 3.240 30 40 DGEB NC(=O)c1cccc(/N=C/c2ccc(Br)s2)c1 297655 WZFSGNNLVUZQRY-VIZOYTHASA-N 309.188 3.360 30 40 DGEB NC(=S)N/N=C/c1ccc(OCc2ccccc2)c(Cl)c1 565977 ORLHKCDIWWDUGB-GIJQJNRQSA-N 319.817 3.086 30 40 DGEB CCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1 3357489 SGPNPGGJQRUFEI-ZDUSSCGKSA-N 323.348 3.385 30 40 DGEB CC(=O)n1cc([C@@H]2CC(=O)OC3=C2C(=O)CCC3)c2ccccc21 5202170 YBEIHFUCCQYORE-ZDUSSCGKSA-N 323.348 3.339 30 40 DGEB O=C1C=C/C(=N/c2ccc(O)c3ncccc23)c2cccnc21 8580022 BKMFKTWEULWQIS-STZFKDTASA-N 301.305 3.209 30 40 DGEB Cc1cccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1 8747519 SJHWGCUBVFZDEV-UHFFFAOYSA-N 306.325 3.206 30 40 DGEB N#Cc1ccc(NC(=O)CC2(C(=O)O)CCCCCC2)cc1 13253220 KSGPWTOAPXQNJT-UHFFFAOYSA-N 300.358 3.312 30 40 DGEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)O[C@H]1c1ccccc1 31623936 BJHGFNLSROBBMY-JYBLJSLWSA-N 306.317 3.379 30 40 DGEB COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1O 32502214 UIIRAVUHYWVSML-JXMROGBWSA-N 311.337 3.255 30 40 DGEB O=C(O)CCOc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1 58344398 UMHBLXQTPXTXLV-RUDMXATFSA-N 312.321 3.142 30 40 DGEB N#CCCCCS(=O)(=O)N1CC2(CCCC2)c2ccccc21 79047997 RHQOBQKVMSQYDQ-UHFFFAOYSA-N 318.442 3.342 30 40 DGEB COc1cccc([C@@H](C)Sc2nc(N)c(C#N)cc2C#N)c1 83595496 NJFHDBNAPGBKLK-SNVBAGLBSA-N 310.382 3.269 30 40 DGEB COC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCC1 225804393 YJMDBAOHXSQGOH-UHFFFAOYSA-N 302.374 3.243 30 40 DGEB CCN(CCC#N)Cn1nc(C)n(-c2ccccc2C)c1=S 58244182 OSOCFQULPKOKNZ-UHFFFAOYSA-N 315.446 3.213 30 40 DGEB CC(=O)c1ccc(Oc2ccc(C(=O)N(C)CC#N)cc2)cc1 90039989 BNGGWMQAWKHKFK-UHFFFAOYSA-N 308.337 3.277 30 40 DGEB Cc1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1C 409384444 CADJREMIRULXAP-UFFVCSGVSA-N 305.381 3.494 30 40 DGEB N#C[C@@H](NC(=O)CCCc1ccccn1)c1ccc(Cl)cc1 75138205 WABVCKLOIMNWPS-MRXNPFEDSA-N 313.788 3.439 30 40 DGEB CCSc1ccccc1C(=O)NCC#CCN1CCCCC1 75164776 YUNICCMGCUAPSG-UHFFFAOYSA-N 316.470 3.018 30 40 DGEB C=CCOC[C@@H]1c2c(ncn2C)CCN1Cc1ccc(C)s1 96066779 KKIZTDTYZREYFJ-MRXNPFEDSA-N 317.458 3.092 30 40 DGEB N#CCOc1cccc(CNC(=O)N2CCC[C@@H]3CCC[C@H]32)c1 96440245 GNFALJUZYHKHRI-DOTOQJQBSA-N 313.401 3.063 30 40 DGEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1 96048206 OVIFTAOZQXQKED-QZTJIDSGSA-N 305.393 3.152 30 40 DGEB CC1(C)OB(c2ccc(Br)c(Cl)c2)OC1(C)C 694973359 ZQWBLKHLGWZXNW-UHFFFAOYSA-N 317.419 3.402 30 40 DGEB COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCC2 5629659 JWWIFUSSAZMIAF-UHFFFAOYSA-N 307.349 3.317 30 40 DGEB N#CCc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1 5270152 HWELMXYIGKUQHD-UHFFFAOYSA-N 322.393 3.360 30 40 DGEB C=CCC1(CC=C)CCN1C(=O)c1cc(-c2ccccn2)n[nH]1 12143829 NDRPFZDVCJJCRW-UHFFFAOYSA-N 308.385 3.209 30 40 DGEB CCOc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1OC 7343332 OGCYUVIEFNXHCE-XDHOZWIPSA-N 324.384 3.427 30 40 DGEB CCOc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OC 27962 BMWFVFJFXMSAOL-VCHYOVAHSA-N 311.341 3.014 30 40 DGEB C=CCc1cccc2cc(C(=O)Nc3cccc(O)c3)c(=O)oc12 313559 JBGXXDWXEVGUIX-UHFFFAOYSA-N 321.332 3.479 30 40 DGEB CC(=O)/C(=C/c1c(Cl)cccc1Cl)C(=O)CCN(C)C 1589113 DNOIVQPFOASITQ-LUAWRHEFSA-N 314.212 3.487 30 40 DGEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccccc2Cl)c1 2631891 KSHBXBKONFOYGC-LICLKQGHSA-N 322.817 3.269 30 40 DGEB C=CCC1(CC=C)CCN1C(=O)COc1ncnc2ccccc12 12290577 RMAPGZJDPYFBAH-UHFFFAOYSA-N 323.396 3.132 30 40 DGEB C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(OCC#N)cc1 13341503 RSWXDFJDLBRAFC-XDHOZWIPSA-N 309.325 3.123 30 40 DGEB N#C[C@@H](c1ccccc1)N1CCN([C@@H](C#N)c2ccccc2)CC1 20265562 BQMAPKIOAZYROR-PMACEKPBSA-N 316.408 3.134 30 40 DGEB C=CCN1C(=O)S/C(=C2\Sc3ccccc3N2C)C1=O 33338901 ZKQQWZBNGKFTGV-QBFSEMIESA-N 304.396 3.279 30 40 DGEB CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC 35168711 MLTUCFWREDIJJJ-UHFFFAOYSA-N 323.396 3.489 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2ccccc2)c(OC)c1 49922156 DIKPLLUMFPPZPH-CQSZACIVSA-N 310.353 3.025 30 40 DGEB CC(=O)n1nc(/N=C(/C)O)nc1SCc1ccc(C)cc1 59475072 FWTCSKVPVUPVKT-UHFFFAOYSA-N 304.375 3.147 30 40 DGEB CCSc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cn1 70031137 OAJCIPDABRWWEV-NSHDSACASA-N 303.412 3.449 30 40 DGEB C#CC[C@H](C)N[C@H](C)CC(=O)N(C)Cc1cccc(Cl)c1 95968752 REXSWMDYSIOPDZ-UONOGXRCSA-N 306.837 3.078 30 40 DGEB CS(=O)(=O)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 100037435 FDSJFLKUWMQQEE-CXUHLZMHSA-N 309.774 3.200 30 40 DGEB C/C(NC(=O)[C@@H]1C[C@@H]1c1ccccc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100745865 NRQFGONWCDQRKG-QOIJJEPHSA-N 309.409 3.425 30 40 DGEB biogenic COc1c(B2OC(C)(C)C(C)(C)O2)ccc(C(F)F)c1F 575629262 NTWKDVRXGXRFQV-UHFFFAOYSA-N 302.101 3.071 30 40 DGEB COc1ccc(OC)c(CNc2ccc([N+](=O)[O-])cc2C#N)c1 24211905 LDIDDZVFWIQQRL-UHFFFAOYSA-N 313.313 3.096 30 40 DGEB C#CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2015332 SMKRKQBMYOFFMU-PVAVHDDUSA-N 300.398 3.449 30 40 DGEB Cc1cc([C@@H](C#N)C(=O)/C=C/c2ccc(N(C)C)cc2)nc(C)n1 49404915 GWZNHIIYJXLRHT-PYUISTEWSA-N 320.396 3.049 30 40 DGEB Cc1cc(NCc2cc(C#N)ccc2F)ccc1C(=O)N(C)C 84089938 YOYPXCZKFAXAJV-UHFFFAOYSA-N 311.360 3.320 30 40 DGEB N#C[C@H]1CCC[C@H]1NC(=O)c1c(F)cccc1Br 95408030 UYLXCIYIWSVKRC-LDYMZIIASA-N 311.154 3.010 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc([N+](=O)[O-])c1 408740434 KPAMYXKFPGQYJD-GYKGCMEESA-N 322.324 3.336 30 40 DGEB COc1cc(C(=O)OC[C@@H]2CCCc3cccnc32)ccc1C#N 1518405497 PNMSWLNFEBLASY-INIZCTEOSA-N 322.364 3.239 30 40 DGEB CC1(C)OB(c2csc(-c3cccc(F)c3)n2)OC1(C)C 198091711 CZVILKITZSUNBI-UHFFFAOYSA-N 305.183 3.248 30 40 DGEB COc1ccc(-c2c(C#N)c(Cl)nc3c2CN(C)CC3)cc1 96511136 HNCYVQUMIQFKSE-UHFFFAOYSA-N 313.788 3.270 30 40 DGEB CC[C@H](/C(=N/O)c1ccc(-c2ccccc2)cc1)S(C)(=O)=O 96524556 DHJRVNUNIYPAQL-JHHGQVAESA-N 317.410 3.355 30 40 DGEB CSc1nc(N)nc(SC/C=C/c2ccccc2)c1C#N 3169373 VGPUETBOBGPAEL-VMPITWQZSA-N 314.439 3.458 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3nsnc23)c1 3154069 BKVPBEAVQRQFCS-VGOFMYFVSA-N 300.299 3.056 30 40 DGEB CCc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc1 14607482 UWAQWHDWXJPRCG-GTNSWQLSSA-N 308.385 3.109 30 40 DGEB O=C1Nc2cc(Cl)ccc2N/C1=C/C(=O)c1cccc(O)c1 17142027 NKSMEGYPDUSHRP-RIYZIHGNSA-N 314.728 3.176 30 40 DGEB NC(=S)N/N=C\c1ccc(-c2ccccc2C(F)(F)F)o1 208800308 KJNRZCBZMBXMGL-WSVATBPTSA-N 313.304 3.133 30 40 DGEB N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1sc1ccccc12 1652636 SCGDLBXJDMTNLP-UHFFFAOYSA-N 321.317 3.447 30 40 DGEB CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](NCc2ccc(C#N)o2)C1 131369176 ZSJPYICUGGCOQJ-OLZOCXBDSA-N 319.405 3.077 30 40 DGEB C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@H]2O 6500192 FNRMBSNOUHBOND-VUNIDFEISA-N 304.430 3.090 30 40 DGEB biogenic,in-vitro COc1cc(Cl)c(C)cc1NCC(=O)NC1(C#N)CCCC1 30290864 VMTHXKBZTMKSCX-UHFFFAOYSA-N 321.808 3.022 30 40 DGEB N#CC1(NC(=O)c2ccccc2Br)CCCCC1 40216380 JCAJAOJPINICFT-UHFFFAOYSA-N 307.191 3.405 30 40 DGEB CN(Cc1ccccc1C#N)[C@H]1CCCN(c2ccccc2)C1=O 78736500 ASHKFAUYAFUWPD-IBGZPJMESA-N 319.408 3.186 30 40 DGEB Cc1cc2ccccc2c[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 1595198 JFTZVLXQNXTHBF-UHFFFAOYSA-N 307.329 3.227 30 40 DGEB CCN(C(=O)c1cccc(C#N)c1)c1ccccc1C(=O)OC 72288092 CYGGGWRHNJHWOO-UHFFFAOYSA-N 308.337 3.012 30 40 DGEB COc1cccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1OC 26461501 AEQAGIIKLSNFJO-DHDCSXOGSA-N 312.321 3.334 30 40 DGEB COc1ccc([C@H](C)NC(=O)c2ccc(C#N)cc2)cc1OC 45382566 HHHZGADFXAJJPG-LBPRGKRZSA-N 310.353 3.066 30 40 DGEB CCOc1cc(CNCC#N)ccc1OCc1cccs1 22076377 XHPSDSFYXMAKOG-UHFFFAOYSA-N 302.399 3.339 30 40 DGEB Cc1ccc(C#N)c(SCC(=O)N2CCCc3ccccc32)n1 5570801 MKNVATZOMIMDIJ-UHFFFAOYSA-N 323.421 3.333 30 40 DGEB CC/N=C(\NCC)NCc1cccnc1Oc1cccc(F)c1 66243059 UMBCOUHMQXDNOR-UHFFFAOYSA-N 316.380 3.088 30 40 DGEB CN(C(=O)c1c(Cl)c2ccccc2n1C)C1(C#N)CCC1 67683057 AFXAJZZIGYNJHO-UHFFFAOYSA-N 301.777 3.350 30 40 DGEB N#Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 8011675 CYNTZSYJLOXUJU-UHFFFAOYSA-N 319.408 3.084 30 40 DGEB CC(C)[C@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1O 72003508 SNFLGJBNKCPEGT-KRWDZBQOSA-N 310.353 3.306 30 40 DGEB COc1ccccc1NC1CCN(c2ccc(C#N)nc2)CC1 84488822 BJPWWVVIMCRDAC-UHFFFAOYSA-N 308.385 3.043 30 40 DGEB N#CC1(CN=c2nc(-c3cccs3)[nH]c3ccccc23)CC1 581919550 HUZGGJWQUUCIMV-UHFFFAOYSA-N 306.394 3.496 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2[C@H]1CC=CCC1 12323232 OTCFMFVWAFQUKJ-HZMBPMFUSA-N 314.389 3.275 30 40 DGEB CCCCCCCCNC(=O)N[C@H](C(=O)OC)[C@H](C)CC 101170075 DYQHSHJOGHGIPC-KGLIPLIRSA-N 300.443 3.234 30 40 DGEB O/C(Cc1ccc(Cl)cc1)=N\c1nc(-c2ccccn2)n[nH]1 53524606 IHFQAGJEEYAVSG-UHFFFAOYSA-N 313.748 3.351 30 40 DGEB C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1-c1ccccc1 45741 GNOWWALHSBJIPT-LBPRGKRZSA-N 307.378 3.390 30 40 DGEB COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cccc(C)c1 208748 MWQXMJXRHRCXKZ-KNTRCKAVSA-N 311.337 3.347 30 40 DGEB C/C(=N\NC(N)=S)c1cccc(OCc2ccccc2C)c1 241465 FTQJCITXBSBABA-CPNJWEJPSA-N 313.426 3.131 30 40 DGEB Cc1ccc2nc(SCC(=O)N3CCCC3)c(C#N)cc2c1 422239 CZSQJVHKEDWJIN-UHFFFAOYSA-N 311.410 3.129 30 40 DGEB COC(=O)c1cnc([C@H](C#N)c2ccccn2)c2ccccc12 1388456 VKAJXRRNMQBEFH-CQSZACIVSA-N 303.321 3.072 30 40 DGEB CCn1nc(C)c(C(=O)Nc2sc3c(c2C#N)CCC3)c1C 2780245 JNLNBBLOTLZGHL-UHFFFAOYSA-N 314.414 3.194 30 40 DGEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc3c(c1)OCO3)C2 4867044 OCHBBYWDBVERID-LIRRHRJNSA-N 313.397 3.414 30 40 DGEB N#CC1(NC(=O)COc2ccc(Cl)c(Cl)c2)CCCC1 5215693 QVVGRZXMYAJEPI-UHFFFAOYSA-N 313.184 3.325 30 40 DGEB N#Cc1ccc(OCCOC(=O)c2c(F)cccc2F)cc1 11128228 CYMBDOJINSFFQA-UHFFFAOYSA-N 303.264 3.072 30 40 DGEB COc1cc(C#N)ccc1OCc1cc(F)cc2c1OCOC2 15393524 QOBQYZPCJDVLGV-UHFFFAOYSA-N 315.300 3.151 30 40 DGEB CN(Cc1cccc(C#N)c1)C(=O)CCC(=O)c1ccccc1 25101123 HWVWXUHMLSYURE-UHFFFAOYSA-N 306.365 3.180 30 40 DGEB COCC(=O)[C@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 41548715 XDBIBBGCPBOXLF-QMMMGPOBSA-N 314.288 3.138 30 40 DGEB C[C@@H](c1ccc(F)cc1)S(=O)(=O)Cc1ccc(C#N)cc1 46152171 AJBUWOIUWHSUDB-LBPRGKRZSA-N 303.358 3.373 30 40 DGEB N#Cc1c(CSC(=S)N2CCCC2)cn2ccccc12 48286358 PWTQVXRYRWPPRW-UHFFFAOYSA-N 301.440 3.425 30 40 DGEB C=CCCO[C@@H](C)C(=O)N[C@H]1CCOc2c(Cl)cccc21 69358670 BDDPVQNNRBXTDY-FZMZJTMJSA-N 309.793 3.261 30 40 DGEB COc1ccccc1C(C)(C)NC(=O)NCc1cccc(C#N)c1 71799626 AEYURHPAUPZLRE-UHFFFAOYSA-N 323.396 3.301 30 40 DGEB N#CCNC(=O)[C@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1 72280794 DHHBRLCJAWCMDP-ROUUACIJSA-N 306.365 3.009 30 40 DGEB C[C@@H](NC(=O)c1ccc(C#N)cn1)c1cccc(N2CCCC2)c1 88217703 AHGXLJLLTLEMGI-CQSZACIVSA-N 320.396 3.044 30 40 DGEB CCC(CC)C(=O)[C@H](C#N)C(=O)c1cc(OC)cc(OC)c1 100684488 INPMNQOKHQKLFR-HNNXBMFYSA-N 303.358 3.032 30 40 DGEB COc1cccc(-c2ncc(B3OC(C)(C)C(C)(C)O3)s2)c1 169906787 VXGORPXBJLBGKS-UHFFFAOYSA-N 317.219 3.118 30 40 DGEB Cc1csc(NC(=O)CSc2nc(C)cc(C)c2C#N)n1 614469 QYBXDRDSELVCHO-UHFFFAOYSA-N 318.427 3.066 30 40 DGEB Cc1ccc(C#N)c(SCC(=O)Nc2ccc(F)cc2)n1 1471222 PGRYYDUNSNSNRT-UHFFFAOYSA-N 301.346 3.132 30 40 DGEB Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C#N)c1C 2748823 TWHNUWXFSRUUQG-MNOVXSKESA-N 306.387 3.066 30 40 DGEB N#Cc1ccccc1COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 3503908 FYJYOKJRJOMRCQ-UHFFFAOYSA-N 316.700 3.477 30 40 DGEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(F)ccc1O 4247138 OHWZIIALEMARKC-DAFODLJHSA-N 300.285 3.199 30 40 DGEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1 4740027 WTQPHRDWSSOULC-UHFFFAOYSA-N 321.409 3.228 30 40 DGEB O=C(O)COc1ccccc1/C=N/Nc1ccc(Cl)cc1 5294470 RADKZCMXADYVTH-RQZCQDPDSA-N 304.733 3.249 30 40 DGEB CC(C)c1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 7056924 WXPCOUBJCQZULG-UHFFFAOYSA-N 300.383 3.482 30 40 DGEB CCOc1ccc(/N=C\c2cn(C)c(=O)c3cnccc23)cc1 36624736 TWQYTOOAOMTEDA-JMIUGGIZSA-N 307.353 3.083 30 40 DGEB CC(C)(C)OC(=O)NC1CCN(Cc2cccc(C#N)c2)CC1 47539835 QGPCGFCNBCEORN-UHFFFAOYSA-N 315.417 3.047 30 40 DGEB C[C@H](NCc1ccccc1Cl)C(=O)Nc1ccc(C#N)cc1 58161415 AVTORZDIURWEKS-LBPRGKRZSA-N 313.788 3.328 30 40 DGEB N#C[C@H](NC(=O)C[C@@H]1CCCO1)c1ccc(Cl)c(Cl)c1 68457140 YIGDTSRTOVUYMK-GWCFXTLKSA-N 313.184 3.243 30 40 DGEB N#Cc1cccc(CNCc2ccnc(N3CCCCC3)c2)c1 69711139 ZXTFVRIDNFMIBS-UHFFFAOYSA-N 306.413 3.233 30 40 DGEB COc1cc(C#N)ccc1Oc1ccc(N[C@H]2CCOC2=O)cc1 71902660 BKWVWUCQJWYUNX-HNNXBMFYSA-N 324.336 3.087 30 40 DGEB C[C@@H](Cc1ccccc1Br)NC(=O)C1(C#N)CCC1 96470679 HTPRDGDLDUJDCU-NSHDSACASA-N 321.218 3.190 30 40 DGEB Cc1sc(NC(=O)c2ccccc2)c(/C=N/CCCO)c1C 101870104 UFNKLFFVYPHGBH-WOJGMQOQSA-N 316.426 3.419 30 40 DGEB NC(=O)COc1ccc(/C=N/c2cccc3ccccc23)cc1 197710036 VEEFNTIMBYUTEW-CIAFOILYSA-N 304.349 3.455 30 40 DGEB C=C(C)CN1C(=O)CCc2cc(SCCC(=O)O)ccc21 218813140 BXUALBQRSJJWPM-UHFFFAOYSA-N 305.399 3.109 30 40 DGEB Cc1c([C@@H](C)N[C@H]2C[C@H]3CC[C@H]2O3)cnn1-c1ccc(C#N)cc1 253370445 QZVRJSITRAKZRD-PSVFENSKSA-N 322.412 3.023 30 40 DGEB N#C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(F)(F)F)C1 953067564 BWFGULIBAJQCBN-CHWSQXEVSA-N 312.291 3.490 30 40 DGEB Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C 529643 AQVHLVIDHRPCCN-IFRROFPPSA-N 324.413 3.118 30 40 DGEB CCCCCCCCS(=O)(=O)Nc1ccc(C(=O)O)cc1 1561884 FWENUNVQGCQXJZ-UHFFFAOYSA-N 313.419 3.487 30 40 DGEB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC#N 2310447 HBOBLVHNTLADRA-UHFFFAOYSA-N 310.140 3.210 30 40 DGEB Cc1ccc(C#N)c(SCCCn2c(=O)[nH]c3ccccc32)n1 2344941 RSFQABPBMULFMY-UHFFFAOYSA-N 324.409 3.087 30 40 DGEB COc1ccc(Cl)cc1/N=C/c1c(CO)cnc(C)c1O 5110544 BMRUOLJMCUAPPD-CNHKJKLMSA-N 306.749 3.001 30 40 DGEB N#Cc1c(COC(=O)Cc2ccc(F)cc2)cn2ccccc12 14852142 JPZRYVSDMYWGGM-UHFFFAOYSA-N 308.312 3.236 30 40 DGEB O=c1[nH]c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3Cl)cc2[nH]1 18060816 GFPBBQQYKYQNFA-FRKPEAEDSA-N 316.704 3.168 30 40 DGEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccsc1 23957607 XUHRMJRGLLDGKY-GFCCVEGCSA-N 300.383 3.046 30 40 DGEB Cn1cc(C#N)cc1C(=O)N[C@H](c1cccs1)C(C)(C)C 75106968 CXTRLTLHYUQOEP-CQSZACIVSA-N 301.415 3.475 30 40 DGEB Cc1ncsc1/C=C/C(=O)c1ccc(N2CCOCC2)cc1 78692184 RJAOAAPBNZAPOT-VOTSOKGWSA-N 314.410 3.184 30 40 DGEB CC(C)(C)[C@@]1(C)NC(=O)N(Cc2ccc(Cl)cc2C#N)C1=O 193748742 DJOIFUVZXNJDAE-INIZCTEOSA-N 319.792 3.068 30 40 DGEB Cc1ccccc1[C@H](C#N)C(=O)C(=O)Nc1cccc(Cl)c1 1624657 ICIFMZDRDVSQMW-HNNXBMFYSA-N 312.756 3.463 30 40 DGEB Cc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1C 3311166 OVDXQONVFFKACY-UHFFFAOYSA-N 319.408 3.138 30 40 DGEB N#Cc1ccccc1NC(=O)CO/N=C/c1ccc(Cl)cc1 3422632 CMUSZVDIBXDZFB-VXLYETTFSA-N 313.744 3.201 30 40 DGEB CC[C@H](C)COc1ccc(/C(C)=N/N=C2/NC(=O)CS2)cc1 6791380 COQCZDNAMYQPIG-MSXRGENMSA-N 319.430 3.055 30 40 DGEB C=CCn1c([C@@H]2CC(=O)N(Cc3ccco3)C2)nc2ccccc21 7543188 VPTGNVPCWHFVOL-CQSZACIVSA-N 321.380 3.331 30 40 DGEB CC(=O)Nc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1 9156510 MJQAKEAQQWZLLE-UHFFFAOYSA-N 312.300 3.013 30 40 DGEB N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)cc1Cl 16129589 GQPPCVAPXZPZEQ-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB C=C(C)[C@H]1CC=C([C@@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)CC1 20086382 QWWZUQYUMMHBNI-NHYWBVRUSA-N 311.385 3.341 30 40 DGEB COc1ccc(/C(C)=N/NCc2ccccc2OC)c(OC)c1 20762358 JFJHDLDQARYZNU-DEDYPNTBSA-N 314.385 3.226 30 40 DGEB N#Cc1ccc(OC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 21892102 NNNKJASASHSYFJ-UHFFFAOYSA-N 322.242 3.114 30 40 DGEB N#Cc1c(N)nc(Nc2cccc3ccccc23)c(C#N)c1C#N 31853684 GZXYOLIIVIQMEV-UHFFFAOYSA-N 310.320 3.176 30 40 DGEB CS(=O)(=O)c1ccc(/N=C\c2cc(Cl)ccc2O)cc1 40477031 FDSJFLKUWMQQEE-SXGWCWSVSA-N 309.774 3.200 30 40 DGEB CN(C(=O)[C@@H]1C[C@@H]1c1ccco1)c1cc(C#N)c2ccccc2n1 75091852 CXEAEDTYXWONCP-LSDHHAIUSA-N 317.348 3.466 30 40 DGEB COc1cc(C#N)ccc1OCCSCc1cc(C)on1 77411560 FLRZFYRRNDMENH-UHFFFAOYSA-N 304.371 3.176 30 40 DGEB CCN(C(=O)Cn1nc(C)cc1C)c1ccc(C#N)c(Cl)c1 91206230 QQRFNJYQECRACN-UHFFFAOYSA-N 316.792 3.078 30 40 DGEB CCCOc1ccc(Cl)cc1C(=O)Nc1cnn(CC#N)c1 95407893 IWNUDQREGGJDID-UHFFFAOYSA-N 318.764 3.101 30 40 DGEB N#CCC(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1 95942151 XTESPDOUDNHDPZ-MRXNPFEDSA-N 300.308 3.278 30 40 DGEB CCCCCC/C=C/CCCC(=O)CC(=O)N[C@H]1CCOC1=O 100165428 MGGGOCSKDLGISA-WAVCKPEOSA-N 323.433 3.074 30 40 DGEB N#Cc1ccc(CNC(=O)c2cc(Cl)c(N)c(Cl)c2)cc1 119057502 PITODEZAEITQKX-UHFFFAOYSA-N 320.179 3.377 30 40 DGEB Cc1cc(C#N)cc(N(C(=O)c2ccc(Cl)o2)C2CC2)n1 585125411 RNOCIKBAFZEEFH-UHFFFAOYSA-N 301.733 3.317 30 40 DGEB C[C@@H](C#N)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3174537 XJHNGRNIXDCHHT-ZDUSSCGKSA-N 303.365 3.030 30 40 DGEB C/C(=N\c1ccccc1)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O 102850291 CDSZPMMTWNONAM-DORSJAEJSA-N 322.364 3.038 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCC[C@H]1[C@H](c1ccccc1)C2=O 4623718 SVZNCMYWUAHIEA-YOEHRIQHSA-N 309.409 3.461 30 40 DGEB C#CCN(Cc1nnc(SC)s1)[C@@H]1CCc2ccccc21 89496665 HXCHQLMBWXVKCE-CQSZACIVSA-N 315.467 3.383 30 40 DGEB C[C@@H]1C[C@H](Nc2cccc(Oc3ccc(C#N)cc3)c2)C(=O)O1 79030685 FJISEVYAWWBIMQ-PXAZEXFGSA-N 308.337 3.466 30 40 DGEB C=CCC[C@@H](C)NC1CCN(C(=O)NC2CCCCC2)CC1 195561724 BBNDRVSUKDUUFC-OAHLLOKOSA-N 307.482 3.437 30 40 DGEB C#CCCCCC(=O)N1CCN([C@H](C)c2ccsc2)CC1 97379133 RZUDXHMGVAAOGP-OAHLLOKOSA-N 304.459 3.147 30 40 DGEB CCOC(=O)C(C(=O)c1ccccc1)=C1Nc2ccccc2N1 255187756 GNVAWYYKLYSHLG-UHFFFAOYSA-N 308.337 3.182 30 40 DGEB COC(=O)/C(=C/C(=O)c1ccccc1)Nc1ccc(OC)cc1 100121380 IBUDLKNNFYJYFA-VBKFSLOCSA-N 311.337 3.047 30 40 DGEB CC(NCc1ccc(F)cc1F)=C1C(=O)c2ccccc2C1=O 100937178 HOTQFBSATRFAJX-UHFFFAOYSA-N 313.303 3.408 30 40 DGEB Cc1c(NCc2ccc3c(c2)OCO3)cc(C#N)cc1[N+](=O)[O-] 42109293 FXKZFOYXQVEJCU-UHFFFAOYSA-N 311.297 3.116 30 40 DGEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3ccc(C)s3)C2)C1 107730519 LRVZGSURESJMEM-NVXWUHKLSA-N 307.459 3.383 30 40 DGEB N#C[C@@H](C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1 89866465 CDSKGAKABWZWSL-AWEZNQCLSA-N 304.353 3.157 30 40 DGEB COc1ccc(/N=C(\C)c2c(O)c3ccccc3n(C)c2=O)cc1 101161153 MQCBQDJTTYOQOO-UDWIEESQSA-N 322.364 3.393 30 40 DGEB C[C@@H](c1ccco1)N(C(=O)CNc1ccc(C#N)cc1)C1CC1 69770780 PSDLIIDPDRHINB-ZDUSSCGKSA-N 309.369 3.315 30 40 DGEB N#CCCn1ccc(NC(=O)Nc2ccc(OC(F)F)cc2)n1 186526600 VVDVDRODIKBRKR-UHFFFAOYSA-N 321.287 3.042 30 40 DGEB COc1ccc([C@H](CNc2cccc(F)c2C#N)N(C)C)cc1 39978732 OAOUMXNJFOZHAZ-SFHVURJKSA-N 313.376 3.421 30 40 DGEB Cc1cccc(COc2nn(Cc3ccccc3)c(N)c2C#N)c1 225838812 RJTOIKNDDUADNQ-UHFFFAOYSA-N 318.380 3.273 30 40 DGEB CC(C)=NN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@]21O 5377823 WOVKALGXZDOIAT-CJNGLKHVSA-N 309.479 3.154 30 40 DGEB Cc1nc2ccccc2nc1C1=C(O)c2ccccc2CC1=O 5503825 GCUYFABAKBIZTP-UHFFFAOYSA-N 302.333 3.490 30 40 DGEB N#Cc1cccc(NC(=O)CNc2ccccc2OC(F)F)c1 15124593 BFVHBIPIUSYCDU-UHFFFAOYSA-N 317.295 3.210 30 40 DGEB N#Cc1ccccc1N1CCCN(c2nc3ccccc3o2)CC1 52189466 PKVGECVDAJWUMH-UHFFFAOYSA-N 318.380 3.416 30 40 DGEB C#CCOc1ccc([C@H]2CC(O)=Nc3nc(NC)sc32)cc1 61720643 QMGRTTLWGQGTLI-GFCCVEGCSA-N 313.382 3.320 30 40 DGEB C=C(C)CN(CC)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 95987645 KLWSXVXNHCZEPJ-CVEARBPZSA-N 324.371 3.402 30 40 DGEB CCn1c(=O)c(/C(C)=N/c2cccnc2)c(O)c2ccccc21 100357561 OZZNNLWPXVOPBM-UDWIEESQSA-N 307.353 3.263 30 40 DGEB N#C[C@H](C(=N\O)/C(=N/O)[C@H](C#N)c1ccccc1)c1ccccc1 104286014 QMGCWINKDOTCDD-BWALQORKSA-N 318.336 3.262 30 40 DGEB N#C[C@H](C(=O)[C@@H]1CSCCS1)c1nc2ccccc2s1 95455065 LXSOAYPVOOIFLP-SKDRFNHKSA-N 320.464 3.321 30 40 DGEB Cc1cc(N/N=C/c2cccnc2)nc(NCc2ccccc2)n1 4837175 YIRPVJBEIMIHLY-FYJGNVAPSA-N 318.384 3.238 30 40 DGEB N=C1N=C(c2ccccc2)/C(=N/Nc2ccc3c(c2)OCO3)S1 6923389 HDQHKNGLMLJOGH-ODQBTOOBSA-N 324.365 3.312 30 40 DGEB CCOC(C#Cc1cnccc1NC(=O)OC(C)(C)C)OCC 72206952 LBWOCKVASBNVNY-UHFFFAOYSA-N 320.389 3.179 30 40 DGEB CCc1nn(Cc2c(C)cc(C)cc2C)c(=O)c(C#N)c1CC 78610719 MVGNBWZWOYTVTF-UHFFFAOYSA-N 309.413 3.213 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)O)cc2)cc1 5822606 QAPTYDCXRZEIMB-NYYWCZLTSA-N 312.321 3.055 30 40 DGEB N#Cc1cccc(N2CC(n3c(C4CC4)nc4ccccc43)C2)n1 1775972628 OEOQFPXAVOJNDR-UHFFFAOYSA-N 315.380 3.242 30 40 DGEB C=CCNC(=S)N/N=C/c1ccc(-c2ccc(F)cc2)o1 2327556 UKYTYHMSOXHRFN-VCHYOVAHSA-N 303.362 3.070 30 40 DGEB Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(F)c(C#N)c1 102855216 AJGVEJBXAXJWJL-UHFFFAOYSA-N 320.327 3.444 30 40 DGEB CN1CC[C@@H](Nc2ccc(C#N)cn2)[C@H]1c1ccc(F)c(F)c1 108365278 RCEHBDNKBSKLPO-NVXWUHKLSA-N 314.339 3.089 30 40 DGEB N#C[C@H](C(=O)c1cccc2c1OCCO2)c1nc2ccccc2o1 65652493 POZCCMLIZMXUJG-GFCCVEGCSA-N 320.304 3.089 30 40 DGEB C=CCN1C(=O)/C(=N/N=C/c2ccc(C)s2)c2ccccc21 3341173 JCBIJCQMKYXFBE-ZZWQWEKISA-N 309.394 3.412 30 40 DGEB Cc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)nc1 6107145 JBQHVTLCUNUJAQ-LBPRGKRZSA-N 322.393 3.093 30 40 DGEB C#CCN1C(=O)S/C(=C\c2c[nH]c3c(CC)cccc23)C1=O 409144963 PRPXGIZVKNNRIQ-ZROIWOOFSA-N 310.378 3.400 30 40 DGEB CCOC(=O)c1c(-c2cccnc2)oc2cc(C#N)c(C#N)cc12 96336869 CGSOGWZRAOIZSV-UHFFFAOYSA-N 317.304 3.415 30 40 DGEB N#CCCN1CCO[C@H](c2cc(F)c(Cl)cc2Cl)C1 69632287 UXVXKLOVKANXLI-ZDUSSCGKSA-N 303.164 3.419 30 40 DGEB O/C(=N\c1nc(-c2ccco2)n[nH]1)c1cc(-c2ccccc2)[nH]n1 73974157 QQXLYYDCZCHMBT-UHFFFAOYSA-N 320.312 3.091 30 40 DGEB CCCO[C@@](C)(C(=O)Nc1ccc(OCC)c(C#N)c1)C1CC1 225858197 PQROFIKHSVCULK-GOSISDBHSA-N 316.401 3.491 30 40 DGEB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C1(C#N)CC1 225991981 QIDUHLIBCVHOJB-VIFPVBQESA-N 305.175 3.030 30 40 DGEB C[C@@H](CC#N)N(C)C(=O)CCCC(=O)c1ccc(Cl)cc1 96408434 VLGHZNCXOISXGN-LBPRGKRZSA-N 306.793 3.454 30 40 DGEB CCn1c(=O)c(/C=N/c2ccc(O)cc2C)c(O)c2ccccc21 5674684 DXCMJQFNEPMOCM-RGVLZGJSSA-N 322.364 3.492 30 40 DGEB CC1=C/C(=N\C(=O)c2ccccc2)C(C)=C(Br)C1=O 16807752 AAGYFMINJMEMGJ-SFQUDFHCSA-N 318.170 3.466 30 40 DGEB O=C1c2ccccc2-c2ccc(/N=C(\NO)C(F)(F)F)cc21 17421952 JMLUTKJOCBCVLH-UHFFFAOYSA-N 306.243 3.469 30 40 DGEB N#Cc1ccnc(N2[C@H]3CC[C@H]2CC(n2cc(Cl)cn2)C3)c1 1888842696 USQHQDQLZLCYSQ-KBPBESRZSA-N 313.792 3.176 30 40 DGEB N#Cc1c(F)cccc1NCCC(=O)N1CCCc2ccccc21 52385203 LOEISZOOKPRTBU-UHFFFAOYSA-N 323.371 3.479 30 40 DGEB C=CCSc1nnc2c3cc(OCC)ccc3n(C)c2n1 4856466 SZVUOYVTBRQHKU-UHFFFAOYSA-N 300.387 3.193 30 40 DGEB COc1cc(/C=N\c2ccc3c(c2)OCO3)cc(OC)c1OC 104265313 LMCCUEZRSJXOHE-NVMNQCDNSA-N 315.325 3.192 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1ccc(Br)cc1F 37845794 YWORGOLZBQXITK-SECBINFHSA-N 313.170 3.210 30 40 DGEB N#Cc1nc(O)c(Oc2ccc(-c3ccccc3)cc2)nc1C#N 12741228 QSXSNCRODSOHIK-UHFFFAOYSA-N 314.304 3.385 30 40 DGEB Oc1cccc(/C=N/n2cc(-c3ccccc3)nc2S)c1O 6211037 VNQZEXCFCKAYJW-RQZCQDPDSA-N 311.366 3.132 30 40 DGEB COc1ccc(OC)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1 5560446 KGFDFYFXZGMXLF-WOJGMQOQSA-N 314.341 3.238 30 40 DGEB Cn1c(SCc2ccccc2C#N)nnc1-c1cccnc1 6607591 FXJJJFICIYFUAH-UHFFFAOYSA-N 307.382 3.041 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 69492917 VLWAZMWPVPSBJM-QZTJIDSGSA-N 323.371 3.267 30 40 DGEB Cc1cc(C)n(-c2ccc(C(=O)N[C@H](C#N)CC(C)C)cc2)n1 69415009 PNOFMIUVLPBIDG-INIZCTEOSA-N 310.401 3.157 30 40 DGEB CCCCOc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 225812932 CJRNDNDAOUPHFA-SFHVURJKSA-N 316.401 3.491 30 40 DGEB N#Cc1cc(F)ccc1NC(=O)N1CCCC[C@H]1c1ncc[nH]1 88393242 ZKWPCGFTCZBBHC-AWEZNQCLSA-N 313.336 3.180 30 40 DGEB N#CC1(NC(=O)CNc2cccc(C(F)(F)F)c2)CCCC1 30286401 KDGYGQUUQNBHRU-UHFFFAOYSA-N 311.307 3.070 30 40 DGEB N#C[C@@H](C(=O)COc1ccc(C(F)(F)F)cc1)c1ccccn1 49457455 KXHVLLKVMZZASH-CYBMUJFWSA-N 320.270 3.356 30 40 DGEB C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)[C@@H](O)CO 1534684228 QJBFATPMWCHROY-MJDSQGLOSA-N 322.489 3.447 30 40 DGEB O=C1/C(=C/c2cccnc2)Oc2cc(OC(=O)C3CC3)ccc21 542589 DMGKPBGPKSNYPD-PXNMLYILSA-N 307.305 3.013 30 40 DGEB C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2)S1)c1ccccc1 5214244 NIQJHKBVUUABBF-UOEVCUDDSA-N 323.421 3.241 30 40 DGEB CCOc1ccccc1NC(=O)CSc1ncccc1C#N 7051482 WRPJCPSDCJKMPJ-UHFFFAOYSA-N 313.382 3.083 30 40 DGEB Cc1ccc(/C=N\N(C)CN(C)/N=C/c2ccc(C)cc2)cc1 8616286 PHQNESMLWZPDRL-IWXNDQKYSA-N 308.429 3.493 30 40 DGEB C=CCc1cc(C(=O)Nc2ncc(C)s2)cc(OC)c1OC 10626997 BBUQRHBJSYFVLS-UHFFFAOYSA-N 318.398 3.450 30 40 DGEB CCOC(=O)Nc1cccc(C(=O)OCc2ccccc2C#N)c1 10700208 KSIJBPBBHFCVHN-UHFFFAOYSA-N 324.336 3.484 30 40 DGEB O=C1C=C/C(=N\Nc2ccc3ncsc3c2)c2cccnc21 12625341 MTHOWIXYWFXIKT-UDWIEESQSA-N 306.350 3.260 30 40 DGEB COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2C[C@H](C)CC3)cc1 20501949 SOBHUJZKQJHYPI-LLVKDONJSA-N 321.380 3.114 30 40 DGEB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(C#N)cc1 24190879 WYKSAXBBTRNEIC-UHFFFAOYSA-N 319.408 3.431 30 40 DGEB N#Cc1cc(F)c(NC[C@H]2CC(=O)Nc3ccccc32)c(F)c1 75094617 BAQJUCCPFZWXSG-LLVKDONJSA-N 313.307 3.374 30 40 DGEB C#Cc1cccc(NC(=O)N[C@H](CCCO)c2ccccc2)c1 77673810 GVZBKDYZWBDPJW-GOSISDBHSA-N 308.381 3.303 30 40 DGEB N#Cc1ccc(/N=C(\O)CN2CCC(C(=N)O)CC2)cc1Cl 82055588 CGQNVVYRQRABRU-UHFFFAOYSA-N 320.780 3.047 30 40 DGEB CN(Cc1ccc(C#N)cc1)C(=O)CCc1cccc([N+](=O)[O-])c1 87068493 OEKUZXWQRHQQRO-UHFFFAOYSA-N 323.352 3.058 30 40 DGEB N#C[C@H](C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1 89866466 CDSKGAKABWZWSL-CQSZACIVSA-N 304.353 3.157 30 40 DGEB C[C@@H](CNC(=O)c1cc(C#N)cn1C)c1nc2ccccc2s1 96469187 AMQSMYADCXSTTN-NSHDSACASA-N 324.409 3.040 30 40 DGEB Cc1ccc([C@H]2CCN(C(O)=Nc3ccnnc3C)C2)c(C)c1 329928804 YEJDBMCPBAMAIZ-HNNXBMFYSA-N 310.401 3.437 30 40 DGEB Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C 160163 HPXGRJSGVYZSBD-UHFFFAOYSA-N 311.410 3.238 30 40 DGEB C[C@@]1(C(=O)/C(Br)=C/c2ccc(Cl)cc2)CO1 501055 ABPZIWWSSONFNL-GYGFLDJKSA-N 301.567 3.434 30 40 DGEB COc1ccc([C@@H]2N=C(N)SC3=C2C(=O)CC(C)(C)C3)cc1 4502343 OAWIVOKLQFIVCK-HNNXBMFYSA-N 316.426 3.441 30 40 DGEB Cc1ccc(-c2nn(CCC#N)cc2C(=O)N2CCCCC2)cc1 5000366 NGSOOYWXOSLPNC-UHFFFAOYSA-N 322.412 3.398 30 40 DGEB COc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 6145605 WVAYYXKNHQCHMT-UHFFFAOYSA-N 315.241 3.176 30 40 DGEB C#CCOc1cc([C@@H]2CC(=O)Nc3ccsc32)ccc1OC 12371387 AEUDTGYDWYFWOD-LBPRGKRZSA-N 313.378 3.243 30 40 DGEB Cc1ccccc1-c1nnc(-c2ccc(C(=O)OCC#N)cc2)o1 12915377 MZOROLJLJWWBAI-UHFFFAOYSA-N 319.320 3.392 30 40 DGEB COc1cc(/C=N/C[C@@H]2OCCc3ccccc32)cc(OC)c1 13151841 IPTZVBJMDLXKST-GUBFPNNNSA-N 311.381 3.437 30 40 DGEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1 26461480 UNFIFVTWNHPZNK-SXGWCWSVSA-N 312.321 3.334 30 40 DGEB COc1ccccc1/C=N/n1c(S)nnc1-c1cccs1 28380091 NLWGBINMHHTZIQ-OQLLNIDSSA-N 316.411 3.186 30 40 DGEB Cc1cccc(C)c1OC[C@@H](C)NC(=O)N1CCC(C#N)CC1 58313464 PQDRTYFILBFNSM-OAHLLOKOSA-N 315.417 3.016 30 40 DGEB CC(C)CCc1nc(CS(=O)(=O)CCCCC#N)cs1 60375672 XDMOSRPJBYRRGR-UHFFFAOYSA-N 314.476 3.340 30 40 DGEB Cc1ccc(CCC(=O)N(CCC#N)C2CCOCC2)c(C)c1 65490703 JOYVEMPVKVWZBJ-UHFFFAOYSA-N 314.429 3.157 30 40 DGEB CC[C@H](Cc1cccc(Br)c1)C(=O)NC[C@H](C)C#N 71910155 VYSJJIYUPZYPBJ-DGCLKSJQSA-N 323.234 3.294 30 40 DGEB N#Cc1c(F)cccc1NCC1(N2CCCCC2)CCOCC1 72290788 CPLSAGIECFTKSP-UHFFFAOYSA-N 317.408 3.144 30 40 DGEB C#CCOc1cc(F)ccc1NC(=O)N(C)Cc1ccco1 96435289 FDNNENROBBAJSF-UHFFFAOYSA-N 302.305 3.095 30 40 DGEB COc1ccccc1/C(N)=N/OCCOc1cc(C)ccc1C 96956350 SHWWQUCWHZMESI-UHFFFAOYSA-N 314.385 3.028 30 40 DGEB CN(CC#N)Cc1ccc(OC(F)F)c(Br)c1 97033849 YMJBRHUYXDXMCS-UHFFFAOYSA-N 305.122 3.006 30 40 DGEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(CC)cc1 131948275 VGVPGFUEQZISCE-UHFFFAOYSA-N 322.408 3.346 30 40 DGEB Cc1ccc(CNc2ccc(C#N)nc2)c(OC[C@@H]2CCOC2)c1 195537921 GKVDHTKXLYBFPB-OAHLLOKOSA-N 323.396 3.289 30 40 DGEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C#N)[C@@H]2c2cccc(F)c2)cc1 218606029 MSVCCZCMFJYKCP-YESZJQIVSA-N 315.369 3.214 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2ccccc2)cc1OC 237137 WTUKVEDSWJLEBO-CQSZACIVSA-N 310.353 3.025 30 40 DGEB CCn1c(SCC#N)nnc1-c1ccccc1OC(F)F 2791868 DTBBUYYXRDGAIJ-UHFFFAOYSA-N 310.329 3.182 30 40 DGEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C1CCCCCCC1 5009540 SWRBUDLNJKNYFG-UHFFFAOYSA-N 324.428 3.188 30 40 DGEB CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1 7779525 WOGLZNZXBPFMNH-YBFXNURJSA-N 311.341 3.179 30 40 DGEB COc1ccccc1OCCC(=O)OCc1ccccc1C#N 12739730 YIBZSXJWCVQLKF-UHFFFAOYSA-N 311.337 3.079 30 40 DGEB N#Cc1cccc(NC(=O)CSc2nncc3ccccc23)c1 12923587 IMOUHSBOCPWMDX-UHFFFAOYSA-N 320.377 3.232 30 40 DGEB CC(=O)Nc1ccc(/C=N/OCCCOc2ccccc2)cc1 17479902 CTFSFVGUKUUDNS-XMHGGMMESA-N 312.369 3.465 30 40 DGEB O/C(Cn1ccc2ccccc21)=N\c1nc(-c2ccccn2)n[nH]1 58322910 KWINIKFNCUMMQP-UHFFFAOYSA-N 318.340 3.110 30 40 DGEB Cc1cc(C(=O)CCC(=O)N(CCC#N)C(C)C)c(C)s1 69586238 WECJNTAXWFJGGU-UHFFFAOYSA-N 306.431 3.479 30 40 DGEB N#Cc1c(F)cccc1NCCNC(=O)N1CCCCCCC1 84339096 UWAZSRFMGJHJLA-UHFFFAOYSA-N 318.396 3.085 30 40 DGEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccc([N+](=O)[O-])cc1 111912443 KEBQBRPZSGQPFQ-WBRBSAKNSA-N 322.328 3.236 30 40 DGEB CCN(CCCN1CCCC1)C(=O)Nc1cccc(C#N)c1C 189741095 CYGWPFQBTIUBEY-UHFFFAOYSA-N 314.433 3.206 30 40 DGEB CN(Cc1ccc(C#N)cc1)/C(O)=N/C1CCC(F)(F)CC1 330514629 UXPXHLYCOBNRER-UHFFFAOYSA-N 307.344 3.482 30 40 DGEB CCCCCCCCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408708316 XOIOTJZFJXYBNS-MRXNPFEDSA-N 318.461 3.383 30 40 DGEB CCCOc1ccccc1NC(=O)COc1ccc(C#N)cc1 3486723 SXOGCVZAOVMKOS-UHFFFAOYSA-N 310.353 3.365 30 40 DGEB CCCOc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1OC 4878415 UDQJTHFBXRXWJA-WOJGMQOQSA-N 314.389 3.337 30 40 DGEB C/C(=N/OC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1 5624686 LHGWSUFNKHKLAN-UKWGHVSLSA-N 309.247 3.076 30 40 DGEB Cn1c(SC[C@H](C#N)CCC#N)nnc1-c1ccc(F)cc1 7199413 MOFBMDXEVWHAOL-NSHDSACASA-N 315.377 3.157 30 40 DGEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c1 7744837 BHRSXNRAFSAMPK-QPJJXVBHSA-N 314.337 3.314 30 40 DGEB N=C(N)N/N=C(\N=N/c1ccccc1)c1ccc(Cl)cc1 17429912 JFIGKXRBONWCTJ-RYCMDIMXSA-N 300.753 3.269 30 40 DGEB COc1cc(/C=N/Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1O 34856322 YDPAAMREILQQOX-LZYBPNLTSA-N 321.720 3.408 30 40 DGEB Cc1ccc(NC(=O)CSCC#N)c(OCC(F)(F)F)c1 56313734 QRIVBVGCONUUQD-UHFFFAOYSA-N 318.320 3.131 30 40 DGEB N#Cc1ccc(CNCc2cc(Cl)c3c(c2)OCCO3)cc1 69566317 GCLKDXWOHVSGGG-UHFFFAOYSA-N 314.772 3.273 30 40 DGEB CC(C)[C@@H](Oc1ccccc1C#N)C(=O)OCc1ccccn1 71822558 UTTRIVDFKBBVRV-QGZVFWFLSA-N 310.353 3.100 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl 95393155 CQTFYATWNJXGEH-IUCAKERBSA-N 308.186 3.013 30 40 DGEB CC[C@@H](CC#N)NC(=O)Nc1cc(C)n(-c2cccc(F)c2)n1 97163434 OQVHGPXCRCXXAP-ZDUSSCGKSA-N 315.352 3.134 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1NCc1ccc2c(c1)CNC2 261629808 CVPBTHQTWPYIPH-UHFFFAOYSA-N 318.302 3.187 30 40 DGEB Cc1ccc(CSc2nncn2/N=C/c2ccncc2)cc1 147681 DGLFGAVTDQQBSL-VXLYETTFSA-N 309.398 3.156 30 40 DGEB CC/N=C1\NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1 5943730 DDNQJKAWFFVVKF-UHFFFAOYSA-N 316.430 3.163 30 40 DGEB aggregator CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1 16102445 JSZJUJDXKRRPLJ-BJENZHGXSA-N 301.346 3.388 30 40 DGEB C=C(C)CN1CCN(Cc2cnc(-c3ccccc3C)nc2)CC1 19237554 LUAVCIZIBOMJAB-UHFFFAOYSA-N 322.456 3.146 30 40 DGEB C#Cc1cccc(NC(=O)NCCO[C@H]2CCCC[C@H]2C)c1 40105540 CJTKKNHNAHIUJE-PBHICJAKSA-N 300.402 3.385 30 40 DGEB N#CCCCOc1cccc(NC(=O)c2cccc(C#N)c2)c1 55568071 DSPSYOFOHLBGKL-UHFFFAOYSA-N 305.337 3.493 30 40 DGEB O=C1/C(=C/c2ccc3c(c2)CCO3)COc2cc3c(cc21)OCO3 68981768 CUAITMDTEZBZRL-AWNIVKPZSA-N 322.316 3.009 30 40 DGEB N#Cc1ccc(N(Cc2ccccc2)C[C@@H](O)c2ccco2)nc1 95430802 KRBNQJRYAFHHBA-QGZVFWFLSA-N 319.364 3.286 30 40 DGEB CC(C)Oc1ccc(N=C(O)N2CCC[C@H](C(=N)O)C2)c(F)c1 330031923 FZTPKMZYCMQTLH-NSHDSACASA-N 323.368 3.406 30 40 DGEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(Cl)c1Cl 4318172 FOMFLYMOXYVOPF-ZDUSSCGKSA-N 323.183 3.463 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Oc1ccc(F)cc1Cl 6083636 BOUCARIRIVVKEC-MEBBXXQBSA-N 312.772 3.301 30 40 DGEB CSc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 6275412 VJVZEDGSVAUZPG-LFIBNONCSA-N 320.439 3.029 30 40 DGEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O)c(OC)c1 9607649 WIPDDKOCRCLJSO-QGZVFWFLSA-N 310.353 3.153 30 40 DGEB O=C1C(=Cc2cn3cc(Cl)ccc3n2)C(=O)c2ccccc21 64359834 BWKSJFHCTIHBHK-UHFFFAOYSA-N 308.724 3.450 30 40 DGEB O=C1Nc2ccccc2/C1=N/Nc1ccc(OC(F)(F)F)cc1 66073900 FJHJEALUHUNDPS-UHFFFAOYSA-N 321.258 3.354 30 40 DGEB Cc1cc(CO/N=C(/N)c2ccc(Oc3ccccc3)nc2)on1 68877632 GUOPXCCGHPFDQR-UHFFFAOYSA-N 324.340 3.007 30 40 DGEB CC(=O)N(CCc1nc(-c2cccc(C#N)c2)cs1)C(C)C 95439147 KXJLHSHRFXOFQM-UHFFFAOYSA-N 313.426 3.481 30 40 DGEB N#Cc1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1 258838197 VSVREHAVDYGFFY-UHFFFAOYSA-N 311.013 3.128 30 40 DGEB Cc1nsc(NC(=O)Cc2ccc3c(c2)CCCC3)c1C#N 283221297 ZVTBBUXOMUJYEG-UHFFFAOYSA-N 311.410 3.383 30 40 DGEB Cc1ccccc1NC(=O)C[n+]1ccc(-c2cccs2)nc1 4542263 VRZBPXWRHSUOLW-UHFFFAOYSA-O 310.402 3.045 30 40 DGEB C=CCNC(=O)C[C@@H](C)CC(=O)Nc1ccc(C(C)C)cc1 4699902 ZINKHBWEHKBYGX-CQSZACIVSA-N 302.418 3.467 30 40 DGEB C#CC(CC)(CC)NC(=O)CN(C)Cc1c(F)cccc1Cl 24211076 YRXBNBBMRMBXEU-UHFFFAOYSA-N 324.827 3.219 30 40 DGEB CCCCN[C@H]1[C@@H](CC)[C@H](CCC)C(C#N)(C#N)C1(C#N)C#N 36065934 GVWUVVGKPXKBNC-JYJNAYRXSA-N 311.433 3.268 30 40 DGEB COc1cc(C)c([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1OC 40106641 AMQCDXRIAIGGBI-CYBMUJFWSA-N 324.380 3.375 30 40 DGEB Cc1ccc(OCCN2C(=O)/C(=N\O)c3c(C)ccc(C)c32)cc1 46085242 POMFBUAODODSBZ-JZJYNLBNSA-N 324.380 3.216 30 40 DGEB N#Cc1cccc(OCCOc2cc(F)ccc2[N+](=O)[O-])c1 47346519 UPSCHHIXJPOGCK-UHFFFAOYSA-N 302.261 3.063 30 40 DGEB C[C@H](CC#N)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2 58421153 KOPJQQNPGBEICK-CQSZACIVSA-N 322.412 3.173 30 40 DGEB C=CCn1c(S[C@@H]2CCN(C3CC3)C2=O)nc2ccccc21 75094016 NEDAQILGLUXZDC-OAHLLOKOSA-N 313.426 3.078 30 40 DGEB C=CCN1C(=S)N[C@H]2C[C@@]1(C)Oc1c(OCC)cccc12 101243963 IYBWRIDGXYXIOH-BLLLJJGKSA-N 304.415 3.001 30 40 DGEB Cl/C(=N/c1ccccc1)c1cc(N2CCOCC2)ccn1 104211722 UTEJBPDECVEYMA-KNTRCKAVSA-N 301.777 3.235 30 40 DGEB CC(C)Oc1ccc(NC(=O)NCC(F)(F)F)cc1C#N 284692288 OSWXHWYABZXQKO-UHFFFAOYSA-N 301.268 3.029 30 40 DGEB COc1cccc(/C=N\c2ccccc2F)c1O[C@H](C)C(=O)O 409244988 LRJFNMGIDPFKQG-XEQXHXIFSA-N 317.316 3.437 30 40 DGEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(-c2ccccc2OC)[nH]n1 1776001476 VOGZPFLIORQDLR-OKILXGFUSA-N 323.396 3.409 30 40 DGEB C=CCNC(=O)[C@@H](C)SCc1csc(-c2ccco2)n1 45024318 MQUQNRUAPHSTCY-SNVBAGLBSA-N 308.428 3.327 30 40 DGEB CC1=CC(=O)/C(=C(/C)Nc2cccc(C(F)(F)F)c2)C(=O)O1 104164411 YHYNCYVWROAEQW-UKTHLTGXSA-N 311.259 3.421 30 40 DGEB CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103542708 WUXJRZYSKWYAEV-UHFFFAOYSA-N 306.124 3.408 30 40 DGEB Cc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1[N+](=O)[O-] 13159899 QMYQZBNOQUGOGM-UHFFFAOYSA-N 314.272 3.271 30 40 DGEB CCCC[C@H](CC)CN1CC(=O)C(c2nc(C)c(C)s2)=C1N 13684654 DXELSVCFZFNXJV-ZDUSSCGKSA-N 321.490 3.488 30 40 DGEB COc1ccccc1[C@H](C#N)NC(=O)c1cc2c(F)cccc2[nH]1 68357991 WJYCMJRDPXKPBA-INIZCTEOSA-N 323.327 3.310 30 40 DGEB COc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1O 524729685 DQVILTBLSGVXCC-LLVKDONJSA-N 316.353 3.075 30 40 DGEB biogenic COc1cc(OC)c(/N=C2\C(=O)Nc3ccccc32)cc1Cl 226762355 HZRAROKQLSAMHJ-UHFFFAOYSA-N 316.744 3.430 30 40 DGEB CC(C)c1noc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122534 CDKRNPOCZLYNGZ-HNNXBMFYSA-N 324.384 3.084 30 40 DGEB C=C(COC(=O)CC(C)C)[C@@H]1Cc2cc(C(C)=O)ccc2O1 67911608 QKDHVEHKHGYWMD-KRWDZBQOSA-N 302.370 3.338 30 40 DGEB biogenic,in-vitro COc1cc(/C=[N+](\C)[O-])ccc1OCc1ccccc1Cl 16739574 AFJIXXDIDCGYRA-VCHYOVAHSA-N 305.761 3.487 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2s1 2627743 MJSWLDZXUXTKHB-HNNXBMFYSA-N 319.455 3.443 30 40 DGEB CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C2=C1CCCC2=O 339497 OXLPRBMVUQVNJP-CQSZACIVSA-N 324.302 3.409 30 40 DGEB CCc1ccc(NC(=O)[C@@H](C#N)C(=O)Cc2ccccc2C)cc1 103504560 GQWGUWFYWPXKLS-SFHVURJKSA-N 320.392 3.448 30 40 DGEB N#Cc1ccc(CNC(=O)c2ccccc2OC(F)F)c(F)c1 103912277 DNFKLOMAPKNUTO-UHFFFAOYSA-N 320.270 3.229 30 40 DGEB COc1cc(NCc2cccc(OCC#N)c2)ccc1[N+](=O)[O-] 78258799 ZPUZHWYAQGOHID-UHFFFAOYSA-N 313.313 3.118 30 40 DGEB CC(C)(C#N)C(=O)NCCc1ccc(OCc2ccccc2)cc1 55401877 AJBINKFROXKBQD-UHFFFAOYSA-N 322.408 3.474 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCc3ccccc32)n1 12965907 VCJJHIUWRPLDOM-UHFFFAOYSA-N 323.421 3.252 30 40 DGEB CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 5031699 PDQCPVUXQAKGMQ-SNVBAGLBSA-N 303.749 3.090 30 40 DGEB CCOCCC1(CNC(=O)c2sccc2C#N)CCCC1 96473079 FXPDBOVIALRNJH-UHFFFAOYSA-N 306.431 3.337 30 40 DGEB CC(C)CN1Cc2cccc(NC(=O)c3cc(C#N)c[nH]3)c2C1 95979257 UZMNYLJJBDTZOA-UHFFFAOYSA-N 308.385 3.110 30 40 DGEB C=C(C)COCCNC(=O)Nc1ccc2nn(C(C)C)cc2c1 89894082 UNKFVDGGDWZVDZ-UHFFFAOYSA-N 316.405 3.331 30 40 DGEB COc1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)c(OC)c1 408726371 QZBVZINYWYZLLN-HKWRFOASSA-N 324.336 3.070 30 40 DGEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225839687 MYZUQGUJABZPNM-KRWDZBQOSA-N 318.373 3.017 30 40 DGEB C=CCOc1c(/C=C2/SC(=S)N(C)C2=O)cccc1OC 98087049 JWSHZFUTYNWEFT-FMIVXFBMSA-N 321.423 3.091 30 40 DGEB C=CCN1CCN(Cc2ccc(OC)cc2)Cc2cccnc21 96060953 SDYMKCFEYXHXAC-UHFFFAOYSA-N 309.413 3.098 30 40 DGEB CN(C)/C=C\C(=O)c1ccc(-n2cnc(Cl)c2Cl)cc1 33374262 LSSUOISHHWILRK-FPLPWBNLSA-N 310.184 3.437 30 40 DGEB CN(CCC#N)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 5586517 SUGAFTFTHYNPMS-CPNJWEJPSA-N 323.356 3.391 30 40 DGEB Cc1c([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cnn1C 6275652 ISKKZCLGRIRINV-SFHVURJKSA-N 308.385 3.314 30 40 DGEB C[C@]1(C(=O)/C(Br)=C/c2ccc(Cl)cc2)CO1 501057 ABPZIWWSSONFNL-XTOZHPGHSA-N 301.567 3.434 30 40 DGEB C[C@@H](C#N)OC(=O)c1c(-n2cccc2)sc2c1CCCC2 7121911 MOHZRZXVOMLCAD-NSHDSACASA-N 300.383 3.486 30 40 DGEB C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1ccc(C#N)cc1 7242480 YLKQPPRHSRCNRW-CYBMUJFWSA-N 305.381 3.486 30 40 DGEB CCCOc1ccccc1NC(=O)CNc1ccc(C#N)cc1 11155778 ADICXWAAJXHNIW-UHFFFAOYSA-N 309.369 3.398 30 40 DGEB Cc1ccc(/N=C(/N)SCc2ccc(C(N)=O)cc2)cc1C 11166880 KEDIWKHVBCIFLY-UHFFFAOYSA-N 313.426 3.282 30 40 DGEB Cc1csc(C2=C(N)N(c3ccc(C(C)C)cc3)CC2=O)n1 13725297 SUNXNCCJWKTQRS-UHFFFAOYSA-N 313.426 3.292 30 40 DGEB O=C1N/C(=N\C2CCCC2)S/C1=C\c1ccc([N+](=O)[O-])cc1 21313730 ZQGHLHIYOWIVRJ-LCYFTJDESA-N 317.370 3.097 30 40 DGEB CC(C)(C)[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1cccs1 52838489 HYCVJAXOYLFPFA-NVXWUHKLSA-N 319.474 3.233 30 40 DGEB C[C@@H](C#N)CN(C)Cc1nc(-c2cccc(C(F)(F)F)c2)no1 71824942 LHYDXQLNTBZQHV-JTQLQIEISA-N 324.306 3.347 30 40 DGEB N#Cc1ccc(NCc2cccc(COC3CCOCC3)c2)nc1 71894588 XHXYLLXWHQFYMK-UHFFFAOYSA-N 323.396 3.261 30 40 DGEB C#CC[C@H](NS(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1 95441214 JGJVXEVJYZMEJP-INIZCTEOSA-N 321.348 3.008 30 40 DGEB N#Cc1cccnc1N[C@H]1CCCc2cn(CC(F)(F)F)nc21 96002492 JBCOGMVLEWLHAL-LBPRGKRZSA-N 321.306 3.202 30 40 DGEB C[Si](C)(C)c1nn[nH]c1/C=N/c1cc(Cl)ccc1Cl 221821229 IMSVKNWUKONBKD-VIZOYTHASA-N 313.264 3.407 30 40 DGEB FC(F)(F)C(CCOC[C@@H]1CO1)(C(F)(F)F)C(F)(F)F 1083807059 XGQTWEQHTQQYDY-RXMQYKEDSA-N 320.151 3.465 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ncccc1Cl 11033901 MDSOMTHSFSBOSL-YGRLFVJLSA-N 311.838 3.270 30 40 DGEB Cc1cccc(/C=C/C(=O)c2ccccc2NS(C)(=O)=O)c1 89668987 YBYMRAONAMPDNH-ZHACJKMWSA-N 315.394 3.263 30 40 DGEB C=CCC[C@@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 95459867 RBXWSOMQIXSWBT-OAHLLOKOSA-N 320.864 3.381 30 40 DGEB Cn1c2ccccc2c2nnc(N/N=C/c3cccs3)nc21 4457687 POBDLMSSGCGKMP-CXUHLZMHSA-N 308.370 3.024 30 40 DGEB Cc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)c(C)c1 5414977 BAGDYPRDNYEKLA-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1cccc(Cl)c1 7305281 HMOOFPKSUXTSLI-LLVKDONJSA-N 320.801 3.251 30 40 DGEB CSC[C@@H](CCO)Nc1ccc(C#N)c(C(F)(F)F)c1 72293875 HAQKQDLCLFQSOG-LLVKDONJSA-N 304.337 3.103 30 40 DGEB COc1cc(/C=C2\Cc3ccccc3C2=O)c(O)c([N+](=O)[O-])c1 409370754 DRKQIXNYZKSXCV-YRNVUSSQSA-N 311.293 3.131 30 40 DGEB CCn1c(C)cc(/C=N\NC(=S)Nc2ccccc2)c1C 409108511 UUKQKKSMJMZMOP-BOPFTXTBSA-N 300.431 3.445 30 40 DGEB CCO[C@@](C)(C(=O)Nc1ccc(OC(C)C)c(C#N)c1)C1CC1 225836329 OJMYGPJWFBENNV-GOSISDBHSA-N 316.401 3.489 30 40 DGEB COC(=O)c1ccc(CN[C@@H](C)c2ccc(C#N)cc2)cc1F 330032230 JTJIRYRYVQIWIG-LBPRGKRZSA-N 312.344 3.335 30 40 DGEB Cc1ccc(C(=O)/C=C2/CC(=O)N(c3ccccc3)C2=O)cc1 575422197 HPRLFWNKLBDBMT-PTNGSMBKSA-N 305.333 3.068 30 40 DGEB CC(C)c1nc(OCCCN(C)C)c(C#N)c2c1CCCC2 13693108 XUAHRNAUZDKSRZ-UHFFFAOYSA-N 301.434 3.286 30 40 DGEB N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2F)c1 6316525 HEULNBNUUSXXMD-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB C=CCN1CCC[C@@]12CCCN(Cc1cccc(OC)c1)C2 2055785524 YOUVMVYRAZCJCE-LJQANCHMSA-N 300.446 3.312 30 40 DGEB O=C1C[C@@H](c2ccc(F)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 100207479 BQTGBFUDRPJUOL-AWEZNQCLSA-N 322.291 3.190 30 40 DGEB C=CCn1c(SC)nc2sc3c(c2c1=O)C[C@@H](C)CC3 496120 MLLLMXWBBRZQAC-VIFPVBQESA-N 306.456 3.491 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)NC(=S)N1 387117 BDBZXKWADBGAHN-MRXNPFEDSA-N 308.406 3.362 30 40 DGEB Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C 477639 ZTHSZRWHXPFGAR-UHFFFAOYSA-N 315.423 3.363 30 40 DGEB COc1cccc(/C=C/C(=O)Oc2ccc(C#N)cc2OC)c1 3621217 SBCNDSZJFSLUEN-VQHVLOKHSA-N 309.321 3.194 30 40 DGEB CCCC[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4844253 XNJVUROAEYBHLY-GFOFROLCSA-N 312.373 3.013 30 40 DGEB N#CCCN1CCS/C1=N\c1ccc(Br)cc1 5750257 SGLWLLAIQCDELZ-QINSGFPZSA-N 310.220 3.399 30 40 DGEB COc1ccc(CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 6127894 DRUZNGUDSNCGPA-UHFFFAOYSA-N 312.394 3.298 30 40 DGEB N#Cc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1 7987672 MASORKJSRGDTLR-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB COc1ccc(C[C@@H](C#N)C(=O)Nc2ccc(C)cc2)c(OC)c1 57525254 UZYDJTMDEVBQSJ-HNNXBMFYSA-N 324.380 3.333 30 40 DGEB C[C@H](C#N)CNC(=O)c1cccc(COc2cccc(C#N)c2)c1 79361822 NYHKNWXRBCLHEL-CQSZACIVSA-N 319.364 3.027 30 40 DGEB N#Cc1c(NC[C@H]2CCO[C@H]2c2ccccc2)nc2ccccn12 97082550 AOLDACFKSKHIFF-QAPCUYQASA-N 318.380 3.396 30 40 DGEB CC(=N\Nc1ccccc1C)/C(=N\O)C(=O)Nc1ccccc1 100688067 OTJSZWIHSXVXSB-CIBLBRIJSA-N 310.357 3.252 30 40 DGEB N#Cc1ccc(F)c(CN(C[C@@H]2CCCO2)[C@H]2CCSC2)c1 108072043 LINYSSZDXIRISD-HOTGVXAUSA-N 320.433 3.184 30 40 DGEB C=CCSc1nnc(NC(=O)Nc2cccc(OC)c2)s1 225765060 GPDZBKQZPJEXMC-UHFFFAOYSA-N 322.415 3.469 30 40 DGEB CNc1ncc(C(=O)C/C=N/OCc2ccc(F)cc2)s1 4091363 SECPQXJDMGNXNS-CNHKJKLMSA-N 307.350 3.099 30 40 DGEB NC(=S)N/N=C(/c1ccccc1)c1ccc2c(c1)CCCC2 5772241 PYLZJXUCZLRRKR-JZJYNLBNSA-N 309.438 3.151 30 40 DGEB CCCN(Cc1ccc(C#N)cc1)Cc1nnsc1Cl 47740339 YRZJEVYZZAQQKO-UHFFFAOYSA-N 306.822 3.475 30 40 DGEB N#C[C@@]1(c2nc3ccccc3[nH]2)C[C@H]1c1cccc2c1OCO2 51330258 XSXTYVCXMAOHLL-SGTLLEGYSA-N 303.321 3.240 30 40 DGEB CSc1n[nH]c(/N=C(\O)CSCc2ccc(C)cc2)n1 58202035 ROCJWCXJNYPNPF-UHFFFAOYSA-N 308.432 3.356 30 40 DGEB Cc1nnc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)o1 72292759 WGKUXMXCDBQPQX-UHFFFAOYSA-N 304.309 3.169 30 40 DGEB C[C@H](c1ccccc1F)S(=O)(=O)Cc1cccc(C#N)c1 84660648 HGSCRBFLYUAOJT-GFCCVEGCSA-N 303.358 3.373 30 40 DGEB CC(C)CO[C@@H]1CCN(C(=O)N[C@@H](C)c2ccc(C#N)cc2)C1 95413105 HRBHBLDGAVEFEB-WMLDXEAASA-N 315.417 3.076 30 40 DGEB COc1ccc(/C=C2/CC(=O)Nc3ccc(F)cc3C2=O)cc1 96010308 KGKJNZPSWIJORL-WQLSENKSSA-N 311.312 3.443 30 40 DGEB C/N=C1\S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C 100248851 LTHLXPUWULTNID-ASLBFJQJSA-N 317.197 3.231 30 40 DGEB CN(C)/C(N)=N/CC1(c2cc(C(F)(F)F)ccc2Cl)CC1 189055702 GTHJWAYLYSNFMT-UHFFFAOYSA-N 319.758 3.267 30 40 DGEB CC(C)Cn1cc(NC(=O)Nc2ccc(OCC#N)cc2)cn1 78938197 DHIYMHZLXNWXMH-UHFFFAOYSA-N 313.361 3.085 30 40 DGEB N#CC1([N+](=O)[O-])C[C@H](c2ccccc2)C(=O)[C@@H](c2ccccc2)C1 6829669 DEZVIMHNGUGBSE-IAGOWNOFSA-N 320.348 3.456 30 40 DGEB C=CCn1nnnc1NCc1ccccc1OCc1ccccc1 6856490 PFZWVNNGIARWRC-UHFFFAOYSA-N 321.384 3.050 30 40 DGEB Cn1cc(/C=N/N2C(=O)C[C@@H]2c2ccccc2)c2ccccc21 71280617 NZWJKGXYIPTIJK-BAOGCXAUSA-N 303.365 3.486 30 40 DGEB C[C@H](Oc1cccc(C=C2C(=O)c3ccccc3C2=O)c1)C(=O)O 58232467 ONMHDMBCHOPUKG-NSHDSACASA-N 322.316 3.001 30 40 DGEB COc1cc(C#N)ccc1OCc1noc(-c2cccs2)n1 28071941 AVIZGRFHVWPAFC-UHFFFAOYSA-N 313.338 3.257 30 40 DGEB C[C@@H](CC#N)NC(=O)c1cccc(Br)c1Cl 97235816 ZGPUXXPKXXXMQL-ZETCQYMHSA-N 301.571 3.134 30 40 DGEB Cc1c(CN[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc(C#N)n1C 97233611 FOGQRZRPHNDRHH-INIZCTEOSA-N 319.449 3.051 30 40 DGEB O=S(=O)(N/N=C/c1ccc2ccccc2c1)c1ccccc1 3574987 PUIRGFSNYMXSDA-QGOAFFKASA-N 310.378 3.152 30 40 DGEB Cc1ccc(C)c([C@@H](C)NC(=O)COc2ccccc2C#N)c1 12978859 AIFMEXKXODPXIQ-OAHLLOKOSA-N 308.381 3.431 30 40 DGEB COc1cc([N+](=O)[O-])cc(/C=N/Nc2ccccc2C)c1O 95117359 CJMIWFCEQOCDJO-CXUHLZMHSA-N 301.302 3.063 30 40 DGEB Cc1ccc(OCCn2cc(/C(N)=N/O)c3ccccc32)cc1C 4057462 YKQDHFNIQRMUPX-UHFFFAOYSA-N 323.396 3.432 30 40 DGEB aggregator COc1cc(/C=N/Cc2ccccc2)ccc1O[C@@H](C)C(=O)O 409020454 POLYIBMFNUJPNA-HCZVKUGISA-N 313.353 3.166 30 40 DGEB N#CCc1ccc(NCc2ccccc2N2CCOCC2)cc1 95940043 UYMLKABPJACVHD-UHFFFAOYSA-N 307.397 3.201 30 40 DGEB Cc1n[nH]c(C)c1NC(=O)Nc1ccc(OC(C)C)c(C#N)c1 89876265 FNEJQPQRGJGRRE-UHFFFAOYSA-N 313.361 3.329 30 40 DGEB C=C(C)C[C@@H](C)C(=O)N(CC)c1ccc(N2CCOCC2)cc1 585140733 KDFJWFJGZGTZHO-MRXNPFEDSA-N 316.445 3.478 30 40 DGEB CC[C@H](CC#N)NC(=O)c1c[nH]c2cc(Cl)c(OC)cc12 585089287 AWVGVAKPYSKVBJ-SECBINFHSA-N 305.765 3.252 30 40 DGEB Cc1ccc(C)c(S(=O)(=O)/N=C(/N)c2ccc(Cl)cc2)c1 4194863 FCCVBJVPVRSEAT-UHFFFAOYSA-N 322.817 3.051 30 40 DGEB CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C)cc1 369538 HUWWWZFPFNYKHP-WUKNDPDISA-N 302.399 3.088 30 40 DGEB CN(C)/C=N/c1ncc(Sc2ccccc2[N+](=O)[O-])s1 3252054 ZYIPFYKGHXMGRW-RIYZIHGNSA-N 308.388 3.424 30 40 DGEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCCO 4034003 VAYZUYQPTOMWOB-UHFFFAOYSA-N 322.412 3.414 30 40 DGEB Cc1cc(=O)oc2c(C(=O)/C=C/c3ccccn3)c(O)ccc12 4648793 RNTVADCZJPMQAA-FNORWQNLSA-N 307.305 3.098 30 40 DGEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(Cl)s1 17053021 NXLWBNICEADEGJ-NTEUORMPSA-N 314.819 3.104 30 40 DGEB O=[N+]([O-])c1cc(/C=N/NCc2ccccc2Cl)ccc1O 42646813 YIRPVAGYAYGJAN-LZYBPNLTSA-N 305.721 3.078 30 40 DGEB CC(C)(CNCc1cccc(C#N)c1)N1CCc2ccccc2C1 45822302 KJJDSAPJOTVWFZ-UHFFFAOYSA-N 319.452 3.485 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(OC(F)(F)F)cc1 58266557 GGDQXAGHRPJQLL-JTQLQIEISA-N 300.280 3.207 30 40 DGEB N#C[C@@H](NC(=O)C1CCCC1)c1cccc(Br)c1 69419029 VBENJPNZINRZCT-CYBMUJFWSA-N 307.191 3.320 30 40 DGEB N#CCCN(Cc1ccccn1)C(=O)CSc1ccccc1 69770251 JPKPVDDIOKHMMZ-UHFFFAOYSA-N 311.410 3.116 30 40 DGEB C/C(=C\C(O)=N\S(=O)(=O)Cc1ccc(C#N)cc1)C(C)(C)C 76759676 DOEWPCBGMXOVPD-FMIVXFBMSA-N 320.414 3.337 30 40 DGEB C#CCOc1ccc(N(C)C(=O)c2cc(OC)cs2)cc1 96446298 GGEVKYFAKCJXEQ-UHFFFAOYSA-N 301.367 3.045 30 40 DGEB C[C@]12CCC(=O)C[C@@H]1CC[C@@]13O[C@]14CCC(=O)[C@@]4(C)CC[C@H]23 118914811 BHQJFNUBWUVGTQ-DZWDCDQWSA-N 302.414 3.443 30 40 DGEB C=CCCC[C@H](C)NC(=O)N1CCOC[C@@H]1c1nc(C)cs1 190346204 KADSEVBNTLOREX-GXTWGEPZSA-N 323.462 3.279 30 40 DGEB CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(F)cc1 224914149 AYKPQGUUBAXJJN-UHFFFAOYSA-N 318.373 3.107 30 40 DGEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC)cc1C#N 225800482 IROUXKPURLKMQW-QGZVFWFLSA-N 304.390 3.491 30 40 DGEB CC(C)CC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 4657055 GXVDVOXDKCMRME-UHFFFAOYSA-N 321.471 3.358 30 40 DGEB COc1ccc(/C=C/C(=O)OCc2ccccc2C#N)cc1OC 7977141 JSZDVEGFBJGDRF-CSKARUKUSA-N 323.348 3.332 30 40 DGEB CCCc1cc(=O)oc2c(C)c(O)c(C(=O)/C=C/N(C)C)cc12 13683471 MDAVRGVGZOJUEM-BQYQJAHWSA-N 315.369 3.018 30 40 DGEB CSc1ccc(/C=N\n2nnnc2Nc2ccccc2)cc1 32116747 DTEZQXSMZPVDAJ-WJDWOHSUSA-N 310.386 3.021 30 40 DGEB O=S(=O)(/N=C(\O)c1cc2ccccc2o1)c1ccccc1 46708685 MVTWZEOCYYRBAQ-UHFFFAOYSA-N 301.323 3.126 30 40 DGEB Cc1nn(C)c(C)c1/C=C/C(=O)c1cc2ccccc2oc1=O 71785174 MWMWGADWOISMFS-CMDGGOBGSA-N 308.337 3.039 30 40 DGEB COCCN(CCC#N)C(=O)c1oc2c(C)ccc(C)c2c1C 75582708 HYIYFNLPQAUESH-UHFFFAOYSA-N 314.385 3.360 30 40 DGEB CCOc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2O)c1O 95482079 REFLYNKRCYJWOB-CXUHLZMHSA-N 302.286 3.155 30 40 DGEB FC(F)(C[C@H]1CO1)C(F)(F)C(F)(F)C(F)(F)C[C@H]1CO1 95708023 KVSHGEMJMXSNTB-WDSKDSINSA-N 314.172 3.105 30 40 DGEB in-vitro C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1scnc1C)C2 96039698 UTMGNIZNOGDLJL-IAGOWNOFSA-N 322.474 3.025 30 40 DGEB CCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1 103504521 YVIKEMVYZHQQOM-INIZCTEOSA-N 310.328 3.349 30 40 DGEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C#N)[C@@H]2c2cccc(F)c2)cc1 218606197 MSVCCZCMFJYKCP-IXDOHACOSA-N 315.369 3.214 30 40 DGEB CC(C)(C#N)NC(=O)c1cc(-c2ccccc2C(F)(F)F)on1 564503104 VFUMZIIQONSAJX-UHFFFAOYSA-N 323.274 3.392 30 40 DGEB CCN1CCN(c2ccc(/N=C/c3ccccc3O)cc2)CC1 353113 WLFWOPUZPHXQQU-HMMYKYKNSA-N 309.413 3.285 30 40 DGEB O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCCC2=O)cc1 7325152 KZKNZCRMLUATHC-IZZDOVSWSA-N 307.349 3.415 30 40 DGEB COc1ccc([C@H]2CCCN2C[C@H](C#N)CCC#N)c(OC)c1 25301338 SGPLYMROVHBXTR-WMLDXEAASA-N 313.401 3.284 30 40 DGEB C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)O 26461440 SZSUAFPHEHNWRD-UHFFFAOYSA-N 302.326 3.074 30 40 DGEB biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)CS/C(N)=N/C1CCCCC1 29493780 SGCTUYWJYKWPCZ-CHWSQXEVSA-N 311.495 3.157 30 40 DGEB C=CCNC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 35325932 BVLHQIHAMVZQGH-MRXNPFEDSA-N 318.467 3.059 30 40 DGEB C=CCN1C(=O)CC[C@]12CCCN(Cc1ccco1)[C@H]2CC 96038512 IURPUTGEQGHUJZ-WMZOPIPTSA-N 302.418 3.201 30 40 DGEB Cn1ncc(/N=C/c2ccccc2O)c1C(=O)Nc1ccccc1 100674829 JGNRSHYEPOEDQE-YBFXNURJSA-N 320.352 3.129 30 40 DGEB Cc1ccccc1OCCCN1C(=O)/C(=N\O)c2cccc(C)c21 101101784 GDDCFHYVQFXRPI-JZJYNLBNSA-N 324.380 3.297 30 40 DGEB C=CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 224698847 SQIJPCBMWYMISQ-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB C=CC[C@H](CO)NC(=O)c1cc(N[C@H](C)C(C)C)ccc1Cl 225625800 IEMCJFARPNPRSF-TZMCWYRMSA-N 324.852 3.463 30 40 DGEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc([N+](=O)[O-])cc1 408740127 INKHLWXVOQJORZ-YCPFAOKUSA-N 322.324 3.336 30 40 DGEB O=C(O)COc1ccc(/C=N/c2ccc(O)cc2)cc1Cl 408851032 USBAUHYZIFJEBQ-CAOOACKPSA-N 305.717 3.260 30 40 DGEB C=C(C)COc1nc2c3c4c(sc3ncn2n1)CCCC4 12407620 QFDMNHNYDGAXLH-UHFFFAOYSA-N 300.387 3.173 30 40 DGEB CCOc1cccc(NC(=O)[C@@H](C#N)Cc2cccs2)c1 419762 OVVWWKGZJSDZQH-GFCCVEGCSA-N 300.383 3.468 30 40 DGEB CCN(CC)CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 1585675 BGQIQQGEHUPAGH-UHFFFAOYSA-N 322.408 3.047 30 40 DGEB Cc1nnc(-c2cccc(C#N)c2)n1CCN(C)c1ccccc1 95431587 IUTROZKWUIWDKG-UHFFFAOYSA-N 317.396 3.262 30 40 DGEB CC(=O)/C(=C\c1c(Cl)cccc1Cl)C(=O)CCN(C)C 8655406 DNOIVQPFOASITQ-PKNBQFBNSA-N 314.212 3.487 30 40 DGEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N[C@H]2c2ccc(C)cc2)cc1 102801211 LKQJYXAEPZTHQH-UYTDBDHRSA-N 307.349 3.013 30 40 DGEB C#CCN(Cc1ccco1)C(=O)COc1ccc(Cl)c(C)c1 60182980 KSVBWGZSEKYZJZ-UHFFFAOYSA-N 317.772 3.282 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@]2(C)[C@@H]3C)cc1 104125544 KPRFTCRITSQKBM-HXHQZTDESA-N 306.431 3.085 30 40 DGEB CCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)C[C@@H](C)C#N 49982219 UATBWSDVGNMNOS-NSHDSACASA-N 313.323 3.125 30 40 DGEB Clc1ccc(-c2ccc(/C=N/Nc3nn[nH]n3)o2)cc1Cl 6862962 ATJPGHHPMMNTQP-GIDUJCDVSA-N 323.143 3.213 30 40 DGEB Cc1cc(NCc2ccc3c(c2)OCCCO3)c(C#N)c(C)n1 84076913 ICOBSYKYWFIJHY-UHFFFAOYSA-N 309.369 3.344 30 40 DGEB CCCc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1 20636024 YACBABMHRABMMQ-UHFFFAOYSA-N 311.776 3.456 30 40 DGEB Cc1ccc(C#N)cc1NC1CCN(Cc2cccnc2)CC1 97371117 IPVKGBCKRSYQLL-UHFFFAOYSA-N 306.413 3.338 30 40 DGEB N#Cc1cc2c(nc1NC(=O)C1Cc3ccccc3C1)CCCC2 333480494 SGPYBUDUURDTBW-UHFFFAOYSA-N 317.392 3.186 30 40 DGEB Cc1nc2nc(SCc3ccc(C#N)cc3)nn2c(C)c1C 40539726 PEPZATXEHSDULF-UHFFFAOYSA-N 309.398 3.214 30 40 DGEB COc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1 33378784 XMQLRMQKCIIQEY-CLTKARDFSA-N 312.321 3.329 30 40 DGEB biogenic,in-vitro CN(C)c1ccc(/C=N/c2ccccc2C(=O)O)cc1[N+](=O)[O-] 4004469 GFXURXBAQYEDSH-LICLKQGHSA-N 313.313 3.110 30 40 DGEB N#Cc1ccc(Oc2ccc(NC(=O)N3CCCC3)cn2)cc1 40540934 BNJSVIMVJWPBRW-UHFFFAOYSA-N 308.341 3.373 30 40 DGEB CC(C)(C)C(=O)[C@H](C#N)C(=O)c1ccc(Br)cc1 103502272 KVUUMUASRLOHIN-LLVKDONJSA-N 308.175 3.387 30 40 DGEB N#CCn1c(CNc2ccc(Cl)cc2)nc2ccccc2c1=O 24762936 DDPXVDJSCVLIRB-UHFFFAOYSA-N 324.771 3.186 30 40 DGEB C=CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2555147 OUJAXDQRZMGUOM-UHFFFAOYSA-N 304.108 3.184 30 40 DGEB CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 3553929 IUBLWDOATADWHT-UHFFFAOYSA-N 321.380 3.293 30 40 DGEB CC(C)N1C(=O)/C(=N\Nc2nc3ccccc3[nH]2)c2ccccc21 5070924 VNFPJQKHFRESPD-PGMHBOJBSA-N 319.368 3.134 30 40 DGEB C/N=C1/S/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)N1C 408929919 PQQOYUZTUYNCAO-OJWGMWDRSA-N 319.430 3.192 30 40 DGEB C=CCOc1ccc([C@H]2NC(=O)c3ccccc3N2C)cc1OC 8706780 ZJRJRWWCQAVWEH-SFHVURJKSA-N 324.380 3.138 30 40 DGEB O=C(/C=C(\Nc1ccc(O)cc1)c1ccncc1)C(F)(F)F 408739507 XDTGZJLAOXJMLZ-LCYFTJDESA-N 308.259 3.372 30 40 DGEB COc1ccc(/C(C)=N\Nc2nc3ccccc3n2C)c(OC)c1 408646221 AOLXQUGHFIOMJR-NDENLUEZSA-N 324.384 3.427 30 40 DGEB C=CCOc1cc(C(C)C)nc2cc(C3CCOCC3)nn12 19452446 IKXONVOHVVHHFE-UHFFFAOYSA-N 301.390 3.312 30 40 DGEB O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccccc2C(F)(F)F)N1 28629365 ZNMWOPMXJFJHHS-CYBMUJFWSA-N 310.275 3.066 30 40 DGEB CCN(CC)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 142829 LPQKCZLKPZYUGW-LLVKDONJSA-N 305.447 3.025 30 40 DGEB CC1=C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CC(C)(C)C1 5081683 PSIUMIWONPTHIX-SAPNQHFASA-N 306.431 3.396 30 40 DGEB N#Cc1cccc(S(=O)(=O)Nc2ccc(F)cc2Cl)c1 6316466 RUYHVCMCVNEHCJ-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB C[C@H](Nc1ccc2c(c1)CCC2)C(=O)NC1(C#N)CCCCC1 8024161 REHFOBAAYHFQHJ-AWEZNQCLSA-N 311.429 3.318 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)C2CC2)cc1 8628473 RVSIHZLARCXPMW-ZCXUNETKSA-N 314.410 3.088 30 40 DGEB COc1ccc(/C(C)=N/Nc2ccccc2C(=O)O)cc1F 13459580 DLIDZOHMSGNZMR-VCHYOVAHSA-N 302.305 3.369 30 40 DGEB CC(C)[C@@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1 13671719 LAMIXXKAWNLXOC-MRXNPFEDSA-N 312.369 3.184 30 40 DGEB in-vitro CC1=C[C@@H]2OC(C(=O)c3ccc(Cl)cc3)=C(C)[C@@H]2C(=O)O1 27526329 LBRXSYUTGWFFDB-STQMWFEESA-N 304.729 3.272 30 40 DGEB COc1cc(C[C@@H](C#N)C(=O)Nc2cc(C)cc(C)c2)ccc1O 57523394 RFOZBJRDBVWVHD-HNNXBMFYSA-N 324.380 3.339 30 40 DGEB CC(=O)c1cc(C#N)c(SCc2nc(C)c(C)o2)nc1C 58162447 GWZPKKFVJJTXFC-UHFFFAOYSA-N 301.371 3.361 30 40 DGEB CN(CCc1ccccc1)Cc1nnc(-c2ccc(C#N)cc2)o1 75640266 UMZCIZKTYZBOND-UHFFFAOYSA-N 318.380 3.283 30 40 DGEB O=C(NCC#Cc1ccccc1)N(CCC(F)(F)F)CC1CC1 84142124 XZGXREVRFWGISR-UHFFFAOYSA-N 324.346 3.412 30 40 DGEB CN(Cc1nccs1)Cc1ccc(C#N)cc1Br 97047144 RLFTVCXGPRZVGW-UHFFFAOYSA-N 322.231 3.409 30 40 DGEB CCN1C(=O)/C(=N\Nc2ccc3ccccc3n2)c2ccccc21 100561049 RGJHHKVAVIWZDU-PYCFMQQDSA-N 316.364 3.418 30 40 DGEB CCCCCCCCCCCCS(=O)(=O)N(C)CC(=O)O 100922023 MFSMQLQLQVDNNZ-UHFFFAOYSA-N 321.483 3.254 30 40 DGEB CCO[C@]1(C(=O)Nc2ccc(OC)c(C#N)c2)CCC[C@@H](C)C1 225832175 VUOYIFDIXWOQMY-FZKQIMNGSA-N 316.401 3.491 30 40 DGEB CCCOc1ccc(NC(=O)[C@@](C)(OCC)C2CC2)cc1C#N 225836290 HJXPLKWMBSFBMA-SFHVURJKSA-N 316.401 3.491 30 40 DGEB N#CC1(c2ccccc2)CCN(c2ncnc3c2CCCC3)CC1 2086865413 VEXUPAQXYQINMK-UHFFFAOYSA-N 318.424 3.417 30 40 DGEB C/C(=N/Nc1ccc2nncn2n1)c1ccc2ccccc2c1 4898627 XJXDGFCLYOEYND-UNOMPAQXSA-N 302.341 3.114 30 40 DGEB Cn1c(SCc2cccc(C#N)c2)nnc1-c1ccncc1 6138031 QSNGQPXETHRTJX-UHFFFAOYSA-N 307.382 3.041 30 40 DGEB N#CCn1nc(/C=C/c2ccccc2)nc1-c1ccccc1O 12375783 CLQUWNGBBVQNMJ-ZHACJKMWSA-N 302.337 3.345 30 40 DGEB COc1cc(C#N)ccc1OCc1cn2ccccc2c1C#N 48302092 HRRPUJOABLFPJR-UHFFFAOYSA-N 303.321 3.270 30 40 DGEB C[C@@H](SCC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1F 58305587 PCKOXIRVSRYSTD-BDJLRTHQSA-N 306.406 3.428 30 40 DGEB C/N=C1/S/C(=C\c2ccc(OCC(C)C)cc2)C(=O)N1C 59104817 ATKNLRDESIICRM-ASTXAYLFSA-N 304.415 3.253 30 40 DGEB O=S(=O)(OCC(F)(F)C(F)F)c1cc(F)ccc1Cl 69327136 CCXSEQAJCDWYLF-UHFFFAOYSA-N 324.654 3.085 30 40 DGEB C=C(Cl)CN1CCC(c2nc(-c3ccccn3)no2)CC1 69561791 PZAFVYTUNSDZRI-UHFFFAOYSA-N 304.781 3.064 30 40 DGEB N#Cc1cccc(CNC[C@@H]2CCN(c3ccc(F)cc3)C2)c1 71825400 ZKMHZOSQJALLLA-KRWDZBQOSA-N 309.388 3.313 30 40 DGEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1 96048207 OVIFTAOZQXQKED-ZWKOTPCHSA-N 305.393 3.152 30 40 DGEB N#Cc1c(NC[C@@H]2CCO[C@H]2c2ccccc2)nc2ccccn12 97082548 AOLDACFKSKHIFF-YJBOKZPZSA-N 318.380 3.396 30 40 DGEB CC[C@H](CC#N)NC(=O)Nc1ccccc1C(=O)NC(C)(C)C 97377733 NZNKTLKDPZPBSZ-GFCCVEGCSA-N 316.405 3.029 30 40 DGEB CCN(Cc1ccccc1)c1nn(-c2cccc(C)c2)nc1C#N 256046301 FCNGGHFRYICMCX-UHFFFAOYSA-N 317.396 3.474 30 40 DGEB N#Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccc12 1889149530 AUOZTXOTTTXQGK-UHFFFAOYSA-N 323.787 3.093 30 40 DGEB C=CCOc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1 55722496 UGGWZCPFUPYTDK-UHFFFAOYSA-N 311.337 3.275 30 40 DGEB COc1ccc(/C=N/Nc2ccc(F)cc2)c(OC)c1OC 5019388 FLMDZWYPTMQLLG-VCHYOVAHSA-N 304.321 3.298 30 40 DGEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 6484901 LOUPRKONTZGTKE-FOEVPDMQSA-N 324.424 3.173 30 40 DGEB in-man CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC)c(C#N)c1 225800186 KAFYGIOZTUOGOB-KRWDZBQOSA-N 304.390 3.491 30 40 DGEB COC(=O)COc1ccc(/C=N\c2cc(C)ccc2OC)cc1 408798408 IEDRUWSKVYFAST-ODLFYWEKSA-N 313.353 3.306 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)N[C@@H](c1ccccc1)C(F)(F)F 133833196 RCKYYZDDSPIGFR-AAEUAGOBSA-N 313.323 3.481 30 40 DGEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(-c2ccccc2)cc1 96524515 KSPPKDYGEIUIQW-FKEVTRRJSA-N 317.410 3.355 30 40 DGEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Nc1cccc2c1CCCC2 40005445 VVPAIWVIXZNMPS-KUHUBIRLSA-N 313.445 3.420 30 40 DGEB COC(=O)c1scc(-c2ccc(OC)cc2)c1/N=C/N(C)C 100025598 RQJPBKDUFDWIAU-LICLKQGHSA-N 318.398 3.432 30 40 DGEB C=CCn1c(SCCC#N)nnc1-c1ccc([N+](=O)[O-])cc1 32945158 PHWVCAAWXREFJM-UHFFFAOYSA-N 315.358 3.045 30 40 DGEB CC(C)=NN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 503755 SFISEUBKPHQAED-UHFFFAOYSA-N 320.389 3.412 30 40 DGEB CCOc1ccc(Br)cc1/C=C1/C(=O)ON=C1C 1098566 YRUWXFSZZVOTBV-YRNVUSSQSA-N 310.147 3.164 30 40 DGEB N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N 159654 ZBRUMEDEUDFVBX-UHFFFAOYSA-N 315.380 3.137 30 40 DGEB C=CCN(CC(F)(F)F)C(=O)c1cncc(Br)c1 58342959 JKPSJPMSWTWLER-UHFFFAOYSA-N 323.112 3.035 30 40 DGEB N#C[C@H](NC(=O)CCC1CCC1)c1cnn(-c2ccccc2)c1 95407923 FWCKVEOKCZRZNP-KRWDZBQOSA-N 308.385 3.133 30 40 DGEB CSc1nncn1/N=C/c1ccc(COc2ccccc2)o1 36611362 DMEGVMNENZQYDJ-RQZCQDPDSA-N 314.370 3.054 30 40 DGEB C/C(=N\c1ccc(O)cc1)c1c(O)c2ccccc2n(C)c1=O 100362643 ACNTWPWKWGLJMB-YBFXNURJSA-N 308.337 3.090 30 40 DGEB CC(C)CO[C@@H]1CCN(C(=O)N[C@H](C)c2ccc(C#N)cc2)C1 95413107 HRBHBLDGAVEFEB-RHSMWYFYSA-N 315.417 3.076 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H]1CCc2ccccc21 12999296 JHLDODOCTKUXNK-SCLBCKFNSA-N 306.365 3.129 30 40 DGEB N#Cc1ccc(F)c(CN2CC[C@@H](CNc3ccccn3)C2)c1 65463779 FQJIOKGEPJVKFD-HNNXBMFYSA-N 310.376 3.026 30 40 DGEB COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1O 6342321 MUBKZGZURLIYLP-GORDUTHDSA-N 312.321 3.068 30 40 DGEB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)Oc1ccccc1C#N 4959128 SOGOCXZPXALRNT-HZPDHXFCSA-N 322.408 3.463 30 40 DGEB COc1ccc(C2(C(=O)N(C)CCC#N)CCCCC2)cc1 69451890 ASIJLYQIFWHVMK-UHFFFAOYSA-N 300.402 3.269 30 40 DGEB CCN(C[C@@H](C)C#N)C(=O)c1cc2ccc(OC)cc2nc1C 69416978 RBMOLBMAADRUBP-LBPRGKRZSA-N 311.385 3.174 30 40 DGEB Cc1cc(C#N)ccc1OCC(=O)Nc1ccc(F)cc1F 171071358 NBIGZBXCBNMTJX-UHFFFAOYSA-N 302.280 3.162 30 40 DGEB O=C[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccccc1 218634112 IWTFHVZSBBEJHM-OAGGEKHMSA-N 320.797 3.095 30 40 DGEB CCCCCCCNC(=O)CCC(=O)NCc1ccc(C)o1 98045119 SIXQMQAYLXNBKT-UHFFFAOYSA-N 308.422 3.071 30 40 DGEB CC(C)(C)OC(=O)N1C[C@H](c2ccccc2Cl)[C@@H](C=O)C1 390823087 SBCKEUNZQLLEKZ-YPMHNXCESA-N 309.793 3.489 30 40 DGEB C=CCNC(=O)Nc1cccc(COC[C@H]2CCCCO2)c1 47626633 WQFRORBYBKPOHA-MRXNPFEDSA-N 304.390 3.080 30 40 DGEB CC[C@H](C)c1ccc(N/C(N)=N/CCCc2cnn(C)c2)cc1 72272572 DYTNYQQJBCYVNE-AWEZNQCLSA-N 313.449 3.293 30 40 DGEB C=CCOC1CCN(C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1 84638163 ADUFLZRBDQMSDN-IRXDYDNUSA-N 303.377 3.123 30 40 DGEB Cc1csc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)n1 7196010 ZHUCASYJMSFYEB-NSHDSACASA-N 309.460 3.275 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1 27916068 OBDCXDVGMGFTRX-UHFFFAOYSA-N 320.327 3.194 30 40 DGEB C#CCOC(=O)c1ccc(OC)c(OCc2cccc(F)c2)c1 216803882 LYAQMPJFVBHVNB-UHFFFAOYSA-N 314.312 3.203 30 40 DGEB COc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2OC)cc1 78546406 YXBGIKFAHUXXLE-UHFFFAOYSA-N 303.321 3.119 30 40 DGEB Cc1ccc2cc(CN(CCC#N)C[C@@H]3CCOC3)ccc2n1 225477380 NVDGZVXOIARRRW-KRWDZBQOSA-N 309.413 3.295 30 40 DGEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccccc1Cl 499919 MTQHNYILTDWHIS-AWQFTUOYSA-N 322.755 3.413 30 40 DGEB CC(=O)Nc1ccc(/N=C\c2ccc(N3CCOCC3)cc2)cc1 17969739 PWHAGQFZVKYCFX-ZHZULCJRSA-N 323.396 3.232 30 40 DGEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Cl)cc1 40268386 NRJYRDZJQJGWBG-INIZCTEOSA-N 324.771 3.430 30 40 DGEB CCOc1ccccc1NC(=O)[C@@H](C#N)Cc1ccc(OC)cc1 419764 OWTXSLQXOFOTBT-OAHLLOKOSA-N 324.380 3.415 30 40 DGEB C=C(C)C(=O)Nc1sc2c(c1C(=O)OCC)CC(C)(C)OC2 523016 FRXNPGZYPMYPNX-UHFFFAOYSA-N 323.414 3.291 30 40 DGEB CCc1ccc(C(=O)/C=C/[n+]2ccc(N3CCCC3)cc2)cc1 4276993 PZQONYGRVFDMLW-LFIBNONCSA-N 307.417 3.490 30 40 DGEB CCN(CC)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 13838372 AEPXATNFMPICLZ-XDHOZWIPSA-N 308.385 3.453 30 40 DGEB C=CCOc1ccccc1[C@@H]1SCC(O)=Nc2n[nH]cc21 20727005 KJFBCTQNXAGZDG-AWEZNQCLSA-N 301.371 3.399 30 40 DGEB N#Cc1ccsc1NC(=O)CN1CCCc2cc(F)ccc21 26623073 AVCMZBQFHBSISG-UHFFFAOYSA-N 315.373 3.150 30 40 DGEB CC(C)OCc1ccccc1CNC(=O)c1cccc(C#N)c1 32787387 RAUVXFPCBUWVPS-UHFFFAOYSA-N 308.381 3.413 30 40 DGEB C=CC[C@]1(C(=O)OC)CCCN(C(=O)OCc2ccccc2)C1 90735427 VMKUXWYEQITSOE-SFHVURJKSA-N 317.385 3.155 30 40 DGEB O=C1C=C(Cl)[C@@H]2C=CC3=C4C2=C1C=C[C@H]4C(Cl)=CC3=O 100809817 YBQUXRYDCWDOSA-YUMQZZPRSA-N 303.144 3.362 30 40 DGEB CN(C)c1ccc(C2=NOC(=O)/C2=C\c2ccccc2F)cc1 101662780 TXNXZWJVIKQXDZ-PTNGSMBKSA-N 310.328 3.236 30 40 DGEB Cc1cccc(Cc2nn(Cc3ccccc3F)c(N)c2C#N)c1 225841053 SPOILRFCKUTLCF-UHFFFAOYSA-N 320.371 3.424 30 40 DGEB N#Cc1cncc(N[C@H]2CCC[C@H]2Oc2cc(F)cc(F)c2)n1 565650842 KLKLAIRTDTUXRL-LSDHHAIUSA-N 316.311 3.038 30 40 DGEB Cc1ccsc1/C=N\n1c(S)nnc1-c1ccccc1 1308221 FCCYXZBUCJATNI-DHDCSXOGSA-N 300.412 3.486 30 40 DGEB O=[N+]([O-])[C@@H]1Oc2ccccc2/C1=N\Nc1ccccc1Cl 5258480 WXCGYNAHQZHEDP-INQVIGDZSA-N 303.705 3.151 30 40 DGEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1F 6541230 JAXVVLHSMFCJPA-UHFFFAOYSA-N 314.316 3.114 30 40 DGEB C/C(=N\NC(N)=S)c1ccc(Sc2ccccc2)cc1 13739412 UFCUVDCJHZJRGT-GZTJUZNOSA-N 301.440 3.395 30 40 DGEB CO/N=C/c1csc(N(C(C)=O)c2cccc(C)c2C)n1 17696802 CFLJQOSSUVEXTD-LZYBPNLTSA-N 303.387 3.425 30 40 DGEB CN(C)CCN(C)CC(C)(C)C(=O)/C=C\c1ccc(Cl)cc1 31961747 KIFWJXZJCIYRCX-FLIBITNWSA-N 322.880 3.442 30 40 DGEB C=CCOc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1 32011577 XVZSKDGGIITJRP-FOWTUZBSSA-N 305.333 3.470 30 40 DGEB C[C@@H]1CCN(C(=O)c2ccc(C#N)cn2)[C@H]1c1cccc(F)c1 96445553 FMDVKICCDZBBPX-SJKOYZFVSA-N 309.344 3.316 30 40 DGEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225877539 PHQZYMVTRHHSGD-NSHDSACASA-N 319.792 3.057 30 40 DGEB C=CCC(C)(C)C(=O)Nc1ccc(OCC(=O)OCC)cc1 225941759 YOKPFGXVJSBQOE-UHFFFAOYSA-N 305.374 3.169 30 40 DGEB O=C1Nc2ccc(Br)cc2/C1=N/c1cccc(O)c1 6756484 MCBNKBDNCSJXSJ-UHFFFAOYSA-N 317.142 3.228 30 40 DGEB Cn1ccnc1[C@@H](Nc1ccc(C#N)cn1)c1cccc(F)c1 9317653 VNKKUJZOSDMFAA-INIZCTEOSA-N 307.332 3.027 30 40 DGEB N#CC1(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CCCC1 24449348 FYVUWFJVRCWNCF-UHFFFAOYSA-N 320.314 3.257 30 40 DGEB COc1nc(C(=O)[C@H](C#N)c2nc(C)cs2)cc2ccccc12 79350699 HWRFKWBIPKTCJU-ZDUSSCGKSA-N 323.377 3.498 30 40 DGEB Cc1ccc(CNc2ccc(C#N)cn2)c(OC[C@H]2CCOC2)c1 89623838 RIXQONVUMAITMD-INIZCTEOSA-N 323.396 3.289 30 40 DGEB C#CCSc1nnc(NC(=O)c2cccc(Cl)c2)s1 255188531 KJWXWUQCTHVEMP-UHFFFAOYSA-N 309.803 3.169 30 40 DGEB C=CCN1C(=O)/C(=C\c2ccc(C)cc2)C(C(=O)OCC)=C1C 408731777 PTDPRIYBLGPILK-VBKFSLOCSA-N 311.381 3.244 30 40 DGEB C=C(CC/C=C(\C)CO)[C@@H]1CC=C(CO)[C@@H](OC(=O)C(C)C)C1 2332241402 FQJGXTPECJIWBM-AVIGNLCVSA-N 322.445 3.158 30 40 DGEB C=C(Cl)CNC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 72290912 XCRZENGANMCKBS-AWEZNQCLSA-N 310.781 3.118 30 40 DGEB C=CCc1cccc(/C=N/NC(=S)Nc2ccccc2)c1O 6293526 QREXVTFZBYCQDF-LDADJPATSA-N 311.410 3.441 30 40 DGEB CC(C)[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1 14185940 ZPSNXMDQGYIQNH-KRWDZBQOSA-N 314.410 3.234 30 40 DGEB Cc1ccccc1CN(C)[C@@H](C)C(=O)Nc1ccc(C#N)cc1 7420815 ZWZRIFSCDWRHTH-HNNXBMFYSA-N 307.397 3.326 30 40 DGEB O=S(=O)(/N=C(\O)CC1CCCC1)c1cccc2ncccc12 71803827 RMYFGPYZTGGBIH-UHFFFAOYSA-N 318.398 3.460 30 40 DGEB C=C(C)CN1CCC(NC(=O)N(C)Cc2ccccc2C)CC1 71879952 CAIXLYKEBRTORK-UHFFFAOYSA-N 315.461 3.177 30 40 DGEB CN(c1cccc(F)c1C#N)C1CCN(Cc2ccncc2)CC1 69518581 FRUDGBPZSWDXFQ-UHFFFAOYSA-N 324.403 3.193 30 40 DGEB CCCc1noc([C@@H](C)n2c(C)nnc2-c2cccc(C#N)c2)n1 72921070 BCKBPXMTFCUXGQ-LLVKDONJSA-N 322.372 3.070 30 40 DGEB Cc1ccccc1-n1nc(C#N)c(N2CCc3ccccc3C2)n1 256047047 JYNJSXMJUASUKB-UHFFFAOYSA-N 315.380 3.010 30 40 DGEB CCOC(=O)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1 5027195 GQTIMZCNUYIVKB-UHFFFAOYSA-N 320.368 3.187 30 40 DGEB COc1ccc(/C=C\C(C)=N\NC(=S)NCC(C)C)cc1 17314185 INOZONYZTGDEDZ-UBPBXLAISA-N 305.447 3.204 30 40 DGEB O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(O)cc1 5376334 OHJAGAAMBAWEFA-ZROIWOOFSA-N 314.341 3.423 30 40 DGEB CC(=O)N(/C=C1\Sc2ccccc2C1=O)N1CCCCC1 186046 UIFVRHFJJPRNII-PTNGSMBKSA-N 302.399 3.066 30 40 DGEB N#Cc1ccc(C(F)(F)F)n(Cc2ccc(Cl)cc2)c1=O 3134495 MMDGIICKVYYCBW-UHFFFAOYSA-N 312.678 3.440 30 40 DGEB C=CCNC(=O)NC(=O)CSc1cc(Cl)ccc1Cl 6594814 LZJPQWOQTLGVBW-UHFFFAOYSA-N 319.213 3.097 30 40 DGEB N#Cc1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 9154480 MZIRPDDMWLIPDP-UHFFFAOYSA-N 307.378 3.302 30 40 DGEB Cc1ccc(OCC(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1 12575600 IESGNHGSSWCMRG-AWEZNQCLSA-N 305.337 3.127 30 40 DGEB Cc1cccc(C[C@@H]2S/C(=N\c3cccc(C)n3)NC2=O)c1 13284510 VPKAOIWFSMGTSH-AWEZNQCLSA-N 311.410 3.160 30 40 DGEB N#CC1(C#N)[C@H]2C=C[C@@H]3C=C(c4ccccc4)[C@H]([C@H]32)C1(C#N)C#N 45070566 LROHCOGHINRPMC-BZZMCLGOSA-N 308.344 3.199 30 40 DGEB N#CCN(C(=O)/C=C/c1ccc(Br)s1)C1CC1 49425772 ROGWZIYIWYFCED-GQCTYLIASA-N 311.204 3.038 30 40 DGEB CCOc1ccccc1OC1CCN(C(=O)C(C)(C)C#N)CC1 55623486 CJTAAHAHEXNPPZ-UHFFFAOYSA-N 316.401 3.005 30 40 DGEB N#Cc1cccnc1NCc1cccc(N2CCCCC2=O)c1 57141927 MGZJHYBCXKTKDX-UHFFFAOYSA-N 306.369 3.082 30 40 DGEB N#Cc1c(-c2cccc(O)c2)cc(-c2cccc(O)c2)nc1N 67894092 QRFAZWZPRRKRSZ-UHFFFAOYSA-N 303.321 3.281 30 40 DGEB COc1cccc(N2CC[C@@H](CNCc3cccc(C#N)c3)C2)c1 71924593 XDHKLWKJACAHPO-SFHVURJKSA-N 321.424 3.183 30 40 DGEB C=CCOc1cc(C(=O)NCCN(CC)CC)cc2occc12 72240265 QINNCEPWEPJNMO-UHFFFAOYSA-N 316.401 3.069 30 40 DGEB C=CCOc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 78578215 SVRHGWSRAIGQLW-QGZVFWFLSA-N 311.337 3.030 30 40 DGEB C=CCCC[C@H](C)NC(=O)N1CCO[C@@H](c2nc(C)cs2)C1 194348937 FNKHORWQFODZPA-GXTWGEPZSA-N 323.462 3.279 30 40 DGEB COc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C#N 225810816 VVPBIOCHTZQRTP-UHFFFAOYSA-N 302.374 3.101 30 40 DGEB O=C(O)COc1ccc(/C=N\c2ccccc2O)cc1Cl 408844073 GUQMBNDSXQVTGD-IUXPMGMMSA-N 305.717 3.260 30 40 DGEB N#Cc1cccc(C(=O)Nc2ccc(-c3ccncc3)nc2)c1 575616372 LXTHKAQFBMAKTC-UHFFFAOYSA-N 300.321 3.268 30 40 DGEB N#Cc1ccsc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 127952 WAAKXTWVRTZBKU-UHFFFAOYSA-N 307.718 3.434 30 40 DGEB N=C1NN(c2ccccc2)C(=N)/C1=N/Nc1ccc(Cl)cc1 4477454 IEKTXGWCQVOMIC-PFLVAFOFSA-N 312.764 3.087 30 40 DGEB COc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1 13683761 HMOCRVWDLZAAHF-GIJQJNRQSA-N 321.352 3.294 30 40 DGEB N#Cc1ccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1 14849236 AKJLZYGLLVWLQT-HNNXBMFYSA-N 319.364 3.088 30 40 DGEB C#CCn1cc(/C=N/NCc2ccccc2OC)c2ccccc21 20762107 HNHURUVDQZGGGH-HYARGMPZSA-N 317.392 3.407 30 40 DGEB N#Cc1ccsc1NC(=O)CCN1CCCc2ccccc21 23218035 OYIKUNAFOFRREG-UHFFFAOYSA-N 311.410 3.401 30 40 DGEB COc1ccc([C@@H](C#N)N2CCO[C@H](c3ccccc3)C2)cc1O 41194258 OFORMKKGLOSJEU-APWZRJJASA-N 324.380 3.039 30 40 DGEB N#Cc1c(Cl)nsc1NCCNc1ccccc1[N+](=O)[O-] 47405277 VXQGYYSLERPJBA-UHFFFAOYSA-N 323.765 3.100 30 40 DGEB C=C(C)CNC(=S)N[C@H]1CCCc2c1cnn2C(C)(C)C 66008548 YLBVWPSEDBXRBY-ZDUSSCGKSA-N 306.479 3.056 30 40 DGEB N#Cc1ccc(CN2CCC[C@H]2c2noc(C3CC3)n2)c(F)c1 72300078 KKEPOWUPYFHGNX-HNNXBMFYSA-N 312.348 3.295 30 40 DGEB CC(C)(C)Oc1ccc(NCC(=O)N[C@@](C)(C#N)C2CC2)cc1 96427567 BIMDXDXCJICLDM-SFHVURJKSA-N 315.417 3.084 30 40 DGEB C=CCN1[C@@H]2CCC[C@@H]1CC(NC(=O)NC1CCCCC1)C2 100424507 YQDIISZSEKGREV-IAGOWNOFSA-N 305.466 3.190 30 40 DGEB COc1cc(-c2c(-c3ccccc3)cnc(N)c2C#N)ccc1O 408976440 AUPKNIWXHNYORP-UHFFFAOYSA-N 317.348 3.584 30 40 DGEB CCOc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Cl 642814563 LZOJQZBOSUXGIK-UHFFFAOYSA-N 300.566 3.177 30 40 DGEB CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(B2OC(C)(C)C(C)(C)O2)C1 725326802 XJMLPJYQVGTEDM-MEDUHNTESA-N 309.215 3.090 30 40 DGEB CC1(C)CC(=O)C=C(Nc2sc3c(c2C(N)=O)CCCC3)C1 127981 AMVJFZHEIKJOQR-UHFFFAOYSA-N 318.442 3.411 30 40 DGEB CCN(CC)C(=O)CSc1nc2cc(C)ccc2cc1C#N 422301 MHVLOTMGFXKOQC-UHFFFAOYSA-N 313.426 3.375 30 40 DGEB CCOc1ccc(NC(=O)[C@@H](C#N)Cc2cccs2)cc1 4169083 CBPNTXYQYQJWHI-GFCCVEGCSA-N 300.383 3.468 30 40 DGEB N#Cc1cc(C(F)(F)F)ccc1N1CC[C@H](N2CC=CC2)C1 104263572 WJYRBOMUKAWSOE-AWEZNQCLSA-N 307.319 3.028 30 40 DGEB CC(C)COCCCNC(=O)Nc1ccc(C#N)c(Cl)c1 58161992 MXXXAFHNJXLUHR-UHFFFAOYSA-N 309.797 3.396 30 40 DGEB COc1cccc(CC(=O)Nc2sc(C)c(C)c2C#N)c1 13012645 YBSPSQXRXIZPNP-UHFFFAOYSA-N 300.383 3.426 30 40 DGEB CC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O 5342510 QNAYLZBSUPZWLR-IUXPMGMMSA-N 312.296 3.410 30 40 DGEB biogenic N#CCCN(CCC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 71884593 BOYPKNRMYAHGNQ-LSDHHAIUSA-N 301.777 3.099 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1cccnc1SC(F)(F)F 69348343 ZCGWPLZQKXHOLM-SECBINFHSA-N 317.336 3.315 30 40 DGEB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC)c(C#N)c1 225819042 SFDFLNHCFWPXDG-KRWDZBQOSA-N 304.390 3.347 30 40 DGEB N#CC[C](C1CCCC1)n1cc(-c2nc[nH]c3nccc2-3)cn1 1560410224 PQRPGVVAAYCANF-UHFFFAOYSA-N 305.365 3.257 30 40 DGEB O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(F)cc1 553122 MWLFWXDQSYWEDN-ODCIPOBUSA-N 324.290 3.038 30 40 DGEB Cc1ccc(N2CCN(/N=C/c3ccc(N(C)C)cc3)CC2)cc1 1477068 NXSAIGLEHVNNDY-LTGZKZEYSA-N 322.456 3.217 30 40 DGEB C/C(=N\Nc1nnc2c3ccccc3n(C)c2n1)c1ccc(C)o1 3962404 CHHCFTPLTGREBD-YBFXNURJSA-N 320.356 3.254 30 40 DGEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O 4024016 RPCXNBAEOGUYLZ-MZUSMVRPSA-N 304.430 3.090 30 40 DGEB biogenic CN(CC(=O)Nc1cc(Cl)ccc1C#N)Cc1ccsc1 7926864 PLNHKPPGPRDCEA-UHFFFAOYSA-N 319.817 3.344 30 40 DGEB CC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 11024339 DYRFXOHKMDKCHF-CYBMUJFWSA-N 308.337 3.167 30 40 DGEB N#Cc1c(N)nc2c(c1-c1cccc([N+](=O)[O-])c1)CCCCC2 20517900 QVZKULVDOLDYTJ-UHFFFAOYSA-N 308.341 3.380 30 40 DGEB N#Cc1cccc(C(=O)NCc2ccc(Br)s2)c1 25470878 OXLUVCHHNBTDQX-UHFFFAOYSA-N 321.199 3.312 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)OCCC(C)C)s1 49302261 ODWYKKMHSOKWSD-LLVKDONJSA-N 319.448 3.153 30 40 DGEB N#CCCN(Cc1ccco1)C(=O)C1=NO[C@H](c2ccccc2)C1 58193273 XQYZVJXVCKXMBA-KRWDZBQOSA-N 323.352 3.039 30 40 DGEB COC(=O)c1cc(NCc2cccc(C#N)c2F)c(F)cc1F 95460363 BQZVDUWHQOETJC-UHFFFAOYSA-N 320.270 3.374 30 40 DGEB COC(=O)c1sc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(C#N)c1C 102065571 HIXDZMAKARZQKM-GARJFASQSA-N 318.398 3.090 30 40 DGEB N#C[C@@H]1[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccccc1 218526576 HUQBTTGQIROQLR-PMPSAXMXSA-N 317.797 3.419 30 40 DGEB CCOC1(C(=O)Nc2ccc(OC)cc2C#N)CCC(C)CC1 225834802 JJCMIQRHVDHKJX-UHFFFAOYSA-N 316.401 3.491 30 40 DGEB N#Cc1c(Cc2ccccc2F)nn(Cc2cccc(F)c2)c1N 225841919 UPCSAHDXVXEZDE-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB Fc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 3897897 RFIXAJNINOGPMR-GIJQJNRQSA-N 306.304 3.091 30 40 DGEB CCOC(C)(C)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225814116 SNYJZOGRMPMNSY-UHFFFAOYSA-N 304.390 3.347 30 40 DGEB Cc1ccc(CNc2ccc(C#N)nc2)c(OC[C@H]2CCOC2)c1 195537923 GKVDHTKXLYBFPB-HNNXBMFYSA-N 323.396 3.289 30 40 DGEB COc1ccccc1C(=O)N[C@H](C#N)c1ccccc1Cl 49906831 KTLMYHGNLUILKW-CQSZACIVSA-N 300.745 3.343 30 40 DGEB CCCc1nc2ccccc2c(=O)n1/N=C\c1ccc(OC)cc1 5329559 SBRVIRYLZIPPAI-MOSHPQCFSA-N 321.380 3.240 30 40 DGEB Cc1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)N2 5547758 IQLGAGREQKBHKE-ZROIWOOFSA-N 308.293 3.122 30 40 DGEB Cc1nc(N2CCOCC2)sc1C(=O)/C=C/c1cccs1 5212171 RRYIHNJBQLAGAP-SNAWJCMRSA-N 320.439 3.246 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/Nc2cnnc(Cl)c2Cl)cc1 4895907 DDDGZOLZZFQTJM-LHHJGKSTSA-N 312.116 3.138 30 40 DGEB C=CCn1c(C)nn(CNC(C)(C)c2ccccc2)c1=S 57995760 ROVAPKHYUKXSFH-UHFFFAOYSA-N 302.447 3.391 30 40 DGEB COc1ccccc1-c1cnnc(N/N=C/c2ccsc2)n1 4660095 YPQCLKJQCADCIF-LZYBPNLTSA-N 311.370 3.055 30 40 DGEB N#Cc1ccc(F)c(CN2CCC[C@@H]2c2noc(C3CC3)n2)c1 76047583 VCCJREQFVSYUCE-OAHLLOKOSA-N 312.348 3.295 30 40 DGEB C=CCOc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc2occc12 72240256 GHHHKLGGRHCWKL-BETUJISGSA-N 315.369 3.247 30 40 DGEB COc1ccccc1-c1coc(B2OC(C)(C)C(C)(C)O2)c1 198093735 RGSWCDMKJCILGI-UHFFFAOYSA-N 300.163 3.254 30 40 DGEB CCCCn1nc(OCc2cccc(Cl)c2)c(C#N)c1N 225832268 QKJVEXLKGUXSQR-UHFFFAOYSA-N 304.781 3.369 30 40 DGEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/NC(N)=S)cc21 223475268 LMMQYURMRIISJG-VXLYETTFSA-N 316.474 3.264 30 40 DGEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1Br 199593893 RUEGJZWJQZPOIK-UHFFFAOYSA-N 311.028 3.365 30 40 DGEB in-vitro CN(C)c1ccc(/C=C\C(=O)c2ccc(NC(N)=O)cc2)cc1 5488176 KTQZRTIIRXKOAG-XGICHPGQSA-N 309.369 3.139 30 40 DGEB Brc1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1 5568522 OWHVWYCOPKEGER-REZTVBANSA-N 317.146 3.183 30 40 DGEB Cc1nc(SCC(=O)NCCC(C)C)c(C#N)c(C)c1C 5172384 KWTMOLCOMLUEPS-UHFFFAOYSA-N 305.447 3.133 30 40 DGEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(C)cc1 34864 HPBHKJZQIYRJMK-MRXNPFEDSA-N 311.337 3.073 30 40 DGEB CN(C)/C=N/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1 51076914 DXIQUDRQJZAPDU-FXHHBWITSA-N 305.385 3.100 30 40 DGEB CN(Cc1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1C#N 32760710 FBRVNLWLXYZEPH-UHFFFAOYSA-N 303.268 3.381 30 40 DGEB N#Cc1ccc([C@@H]2N(c3ccccc3)C(=O)N3CCCN23)cc1 5306060 FAKOUUCPHLQDMS-KRWDZBQOSA-N 304.353 3.120 30 40 DGEB COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1cccc(C)c1 5629768 LNJXRTMXSFYORJ-CYBMUJFWSA-N 310.353 3.281 30 40 DGEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1Cl 7305153 VLZNGBLGALHRFL-LLVKDONJSA-N 320.801 3.251 30 40 DGEB O=C(NCC#Cc1ccccn1)[C@H]1C[C@H]1c1ccccc1Cl 95971837 GWRMCJIJISERFD-HOTGVXAUSA-N 310.784 3.006 30 40 DGEB CC(C)COc1ccc(/C=N\n2cnc3ccccc3c2=O)cc1 408601222 JDJHFYIVBZDNNJ-NHDPSOOVSA-N 321.380 3.314 30 40 DGEB C=C(Br)Cn1ccnc1[C@H](O)c1ccc(F)cc1 189535723 RHWSEVJUMDOEOW-GFCCVEGCSA-N 311.154 3.013 30 40 DGEB C#CCOC(=O)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1 73642011 UWCZWRWMLWYJPW-UHFFFAOYSA-N 322.276 3.193 30 40 DGEB CSC[C@H](CCO)Nc1ccc(C(F)(F)F)cc1C#N 96466423 XPKZORHWQKOIND-NSHDSACASA-N 304.337 3.103 30 40 DGEB N#Cc1ccc(COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 3259154 VCIKXWJGADSNNH-UHFFFAOYSA-N 316.700 3.477 30 40 DGEB COc1ccccc1NC(=O)CSc1nc(C)ccc1C#N 5587817 ZYEJLFKCEOQIAA-UHFFFAOYSA-N 313.382 3.001 30 40 DGEB C[C@@H](NC(=O)CSc1ncccc1C#N)c1ccc(F)cc1 8744743 JCADPKOUXMIJAC-LLVKDONJSA-N 315.373 3.062 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccsc1 12348681 CAHAKAMUZXKJFV-NSHDSACASA-N 315.398 3.377 30 40 DGEB CC(C)[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1 14185938 ZPSNXMDQGYIQNH-QGZVFWFLSA-N 314.410 3.234 30 40 DGEB N#Cc1cccc(NCC(=O)Nc2ccc(F)cc2Cl)c1 15123931 UQPWNDXSVRAZON-UHFFFAOYSA-N 303.724 3.401 30 40 DGEB CCOC1(NC(=O)c2ccccc2Cl)C(C)=CC(=O)C=C1C 16807548 FZPYQXKABWDCEV-UHFFFAOYSA-N 319.788 3.278 30 40 DGEB Cc1cccc(/C=N/c2cccc(N(C)S(C)(=O)=O)c2)c1 19855750 AUZUBCGBPMYSON-SFQUDFHCSA-N 302.399 3.141 30 40 DGEB COc1ccc(Cl)cc1/C=N/NCc1ccccc1OC 20762724 LLEMKFYNHMEQTI-YBFXNURJSA-N 304.777 3.481 30 40 DGEB CSc1nc(C2CC2)cc(C(=O)N[C@H](C)C2CC2)c1C#N 25772505 LJHPUHNQFKOPMA-SECBINFHSA-N 301.415 3.081 30 40 DGEB C=CCNC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1 29204111 GJOCOSVYDPWTRL-AWEZNQCLSA-N 315.442 3.126 30 40 DGEB C=CCc1cc(CNC(=O)c2ccoc2C)cc(OC)c1OC 50527104 RAVGMQDBXPXGQJ-UHFFFAOYSA-N 315.369 3.264 30 40 DGEB Cn1cc(C(=O)/C=C/c2cnn(-c3ccc(Cl)cc3)c2)cn1 58195325 FFXKHGUVBOHHFK-FARCUNLSSA-N 312.760 3.155 30 40 DGEB CCn1cc(C(=O)/C=C/c2c[nH]nc2-c2ccc(F)cc2)cn1 58281971 NBRLASPJONMELK-VMPITWQZSA-N 310.332 3.328 30 40 DGEB Cc1ccc(N2N=C(C#N)S(=O)(=O)c3cc(C)ccc32)cc1 67245733 MZAVPDPPORXQHD-UHFFFAOYSA-N 311.366 3.066 30 40 DGEB COC(=O)[C@H](N[C@H]1CCc2c(F)cccc21)c1cccc(C#N)c1 83030737 XZSHZOAKVFDNAP-ZWKOTPCHSA-N 324.355 3.189 30 40 DGEB N#Cc1cc(NC(=O)c2ccc(-c3cnccn3)cc2)ccc1F 95433637 GMPYJSBKVBQMLO-UHFFFAOYSA-N 318.311 3.407 30 40 DGEB C[C@@H]1CCCC[C@H]1NCC(=O)Nc1cc(Cl)ccc1C#N 95950747 KJCJMOQHMXRZRC-BXUZGUMPSA-N 305.809 3.318 30 40 DGEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2ccccc2n1 96042042 UNJNNEAMONPGBJ-SLFFLAALSA-N 324.424 3.169 30 40 DGEB CCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 196947167 PYPPGYIZUDZLAD-UHFFFAOYSA-N 304.133 3.331 30 40 DGEB Cc1ccc(COc2nn(Cc3ccccc3)c(N)c2C#N)cc1 225838832 WQDMZLDZSVURIJ-UHFFFAOYSA-N 318.380 3.273 30 40 DGEB CN(c1ccccn1)C1CCN(Cc2ccc(C#N)cc2)CC1 1889114245 KSWAHJIKOIOVFY-UHFFFAOYSA-N 306.413 3.054 30 40 DGEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(C(C)(C)C)cc2)C(=O)O1 3582109 IBBBPQZCYKTBEQ-JEJOPICUSA-N 312.365 3.212 30 40 DGEB C=CC[C@@H]1S/C(=N/N=C/c2ccc(C(C)C)cc2)NC1=O 16713111 OQZWGPIJDFHVDN-FBJMNJBLSA-N 301.415 3.308 30 40 DGEB Cc1cccc(NC(=O)CN(C)c2cccc(F)c2C#N)c1C 30684544 DADXOYQLKDGWSS-UHFFFAOYSA-N 311.360 3.389 30 40 DGEB COc1ccc(C/N=C/c2cccc(OC)c2O)c(OC)c1 44836077 CHDJCCINNFRTKN-WOJGMQOQSA-N 301.342 3.037 30 40 DGEB N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)O)CC1 70451501 RYNWLTNDBUUGKK-UHFFFAOYSA-N 315.760 3.061 30 40 DGEB Cc1cc(C)n([C@H](C)C(=O)Nc2cc(C#N)cn2C(C)(C)C)n1 78665254 YSBMJQKKCVQAHP-CYBMUJFWSA-N 313.405 3.128 30 40 DGEB C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 82092559 TVJLVPVXJZGLPJ-CCASCXMYSA-N 314.425 3.080 30 40 DGEB in-vitro COc1ccc(NCc2cc(C#N)ccc2F)c(OC)c1OC 96453654 KKWALACGDMBYTR-UHFFFAOYSA-N 316.332 3.335 30 40 DGEB O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=N/c2ccccc2)c([N+](=O)[O-])c1 100067537 RJMCNQDBCYWMAC-RIYZIHGNSA-N 316.229 3.162 30 40 DGEB CN(C(=O)[C@@H](C#N)C(=O)CCc1ccsc1)C1CCCCC1 101093430 VGYTVTFRKWTFEI-HNNXBMFYSA-N 318.442 3.181 30 40 DGEB C=CCN(c1cccc(OC)c1)S(=O)(=O)c1cccs1 225123887 HWYWKTUFGBQGJT-UHFFFAOYSA-N 309.412 3.138 30 40 DGEB CC[C@H](CC#N)/N=C(/O)c1nc(C)sc1Br 331359832 WZVRXCMMRJDBPL-SSDOTTSWSA-N 302.197 3.211 30 40 DGEB CC(C)Oc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cn1 408908415 CIJBIARMEWOFFN-MFOYZWKCSA-N 300.318 3.223 30 40 DGEB C[C@H](CNc1ccc(C#N)c(N)n1)c1ccc(C(F)(F)F)cc1 583391626 AJSRTDAIFNUHNU-SNVBAGLBSA-N 320.318 3.770 30 40 DGEB C=CCN(C(=O)C[C@@H]1C(=O)Nc2ccccc21)c1ccccc1 58265921 JBZSOEGMSROSSY-INIZCTEOSA-N 306.365 3.332 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ncccc1Cl 11033902 MDSOMTHSFSBOSL-IINYFYTJSA-N 311.838 3.270 30 40 DGEB C[C@H](c1ccc(F)cc1)N(C)C(=O)COc1ccccc1C#N 11432711 VPWGQURAGSRHLF-CYBMUJFWSA-N 312.344 3.296 30 40 DGEB Cc1ccc(S(=O)(=O)/N=C(\O)COc2ccccc2)c(C)c1 26920587 OUAUCZOAJVIFTL-UHFFFAOYSA-N 319.382 3.028 30 40 DGEB CC(=O)/N=C1\N=C/C(=N/Nc2cccc(C(F)(F)F)c2)S1 103446831 FUKSKHVEUPUQBM-MGTUUYADSA-N 314.292 3.151 30 40 DGEB CC[C@@H](CC#N)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 97096218 UMCFPIKJWXVDSR-JTQLQIEISA-N 310.279 3.391 30 40 DGEB CC(=O)CSCC(=O)N(CCC#N)c1ccc(Cl)c(C)c1 72307050 TZMRAQVKDSUEAK-UHFFFAOYSA-N 324.833 3.217 30 40 DGEB Cn1c(N/C=C/C(=O)c2ccc(Cl)cc2)nc2ccccc21 408734035 FCBDHOHGPDMRTR-ZHACJKMWSA-N 311.772 4.035 30 40 DGEB CCCOC1(C(=O)Nc2ccc(OC)c(C#N)c2)CCCC1 225849861 BBADBHGMJWXPRJ-UHFFFAOYSA-N 302.374 3.245 30 40 DGEB N#C[C@H]1C(=O)S[C@@H]2c3ccccc3C(=O)c3ccccc3[C@@H]12 5941134 IFEOEMPZFQACHC-HLLBOEOZSA-N 305.358 3.469 30 40 DGEB Cc1ccc(-c2cs/c(=N/N=C3CCCCC3)n2N)cc1 6205356 VLVBLNPAWVSMQF-KNTRCKAVSA-N 300.431 3.460 30 40 DGEB CCN1c2cc(C)c(/C=N/NC(N)=S)cc2[C@H](C)CC1(C)C 208320264 JOQHVWQLDSVGTO-AINDZBIGSA-N 318.490 3.274 30 40 DGEB COc1cccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)c1 4171318 KIXXRBVAOHCCES-UHFFFAOYSA-N 318.760 3.020 30 40 DGEB Cc1ccc(/C=N/N=C2/SCC(=O)N2Cc2ccccc2)cc1 2343369 RDVZBCVSKRFOAQ-DSTXHIGZSA-N 323.421 3.461 30 40 DGEB Cc1cccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)c1 531967 PPKAFCTZERXFBP-UHFFFAOYSA-N 321.409 3.131 30 40 DGEB Cc1ccccc1/C=N/OCC(=O)N[C@@H](C)c1ccc(F)cc1 23714506 OZUZBVIZHABWBE-HXJASHHUSA-N 314.360 3.362 30 40 DGEB COc1ccccc1/C=N\n1c(-c2ccccc2)n[nH]c1=S 1240468 KOCCIGOOMYPEDU-BOPFTXTBSA-N 310.382 3.498 30 40 DGEB C=CCn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1321080 CKLDQFBHXVGKGV-JTQLQIEISA-N 303.431 3.190 30 40 DGEB COc1cc(OC)c(C(=O)/C=C/Cc2ccco2)c(OC)c1 2510902 MYADXDSCPPEEPU-XBXARRHUSA-N 302.326 3.287 30 40 DGEB N#CCSc1nc2ccccc2c(=O)n1-c1ccccc1F 3572648 IWRYOXSBXWLLRP-UHFFFAOYSA-N 311.341 3.140 30 40 DGEB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C#N 5439251 PLIJAYXVZSWMJM-XPKDYRNWSA-N 300.402 3.173 30 40 DGEB COc1cc(N)c(Cl)cc1C(=O)OCc1ccccc1C#N 10551117 QYYRAFXZVPENBF-UHFFFAOYSA-N 316.744 3.159 30 40 DGEB COc1ccc(/C=N/NC(=S)Cc2ccccc2)cc1OC 16227158 GBXREMMQWWSLRD-LDADJPATSA-N 314.410 3.197 30 40 DGEB CC[C@H](O/N=C/c1ccc(Cl)cc1)C(=O)Nc1cc(C)on1 16340383 ZCHNENPGDHCPAO-YRUBURHZSA-N 321.764 3.404 30 40 DGEB N#CC1([N+](=O)[O-])C[C@@H](c2ccccc2)C(=O)[C@@H](c2ccccc2)C1 16478322 DEZVIMHNGUGBSE-JJTKIYQPSA-N 320.348 3.456 30 40 DGEB Oc1ccc(-c2csc(N/N=C/c3cccnc3)n2)c(O)c1 28465503 UNIIXYJOCOUGNB-CAOOACKPSA-N 312.354 3.062 30 40 DGEB COc1ccc(/N=C(\O)[C@@H](C)n2cccn2)cc1OC(F)F 32769321 BIVPERJYTJASQQ-SECBINFHSA-N 311.288 3.342 30 40 DGEB CCCCN1C(=N)[C@@]2(C#N)[C@H](CCC)[C@H](CC)[C@H]1C2(C#N)C#N 138864295 UKTZBCUTMRGKSZ-JTOWHCCKSA-N 311.433 3.448 30 40 DGEB C#CCOC(=O)c1ccc(OCc2ccccc2)c(OCC)c1 216820925 VDNHSOWCVOVHFG-UHFFFAOYSA-N 310.349 3.454 30 40 DGEB CCc1ccccc1-n1nc(C#N)c(N(C)Cc2ccccc2)n1 256047243 LJALZCGEXNKELU-UHFFFAOYSA-N 317.396 3.338 30 40 DGEB CCCn1c(C)cc(C(=O)COC(=O)c2ccc(C#N)cc2)c1C 3534126 YXXZQUVMMZFKDT-UHFFFAOYSA-N 324.380 3.426 30 40 DGEB COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)ON=C3C)o2)cc1 5667012 UWLFFDKRIMHQNS-NTEUORMPSA-N 311.293 3.049 30 40 DGEB N#CCc1ccc(NC(=O)c2cncc(Br)c2)cc1 8125696 ZTEHGDSMBXNNES-UHFFFAOYSA-N 316.158 3.162 30 40 DGEB CCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1OC 12966627 LHBWPGHGLBRBGY-WOJGMQOQSA-N 310.357 3.416 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)n2ncnc2N1 13571394 HWMIRFZBFYQYGS-KRWDZBQOSA-N 316.364 3.450 30 40 DGEB C[C@@H](Nc1cccc(F)c1C#N)c1ccc(S(C)(=O)=O)cc1 52720429 XZWSXBFEDISCIT-LLVKDONJSA-N 318.373 3.274 30 40 DGEB CCN(CCC#N)Cn1nc(C)n(-c2cccc(C)c2)c1=S 58244173 GTJCKMRJJDAEQG-UHFFFAOYSA-N 315.446 3.213 30 40 DGEB N#Cc1ccccc1CNc1cccc(S(=O)(=O)C(F)F)c1 66827203 VSXPTAAOWOGWHU-UHFFFAOYSA-N 322.336 3.167 30 40 DGEB C=CCCO[C@@H](C)C(=O)N[C@@H](c1ccccc1)c1ccccn1 69324384 BCDFKEBBRXERPK-YJBOKZPZSA-N 310.397 3.268 30 40 DGEB C#CCCNC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 72282523 HKQINJWSYVAUHZ-UHFFFAOYSA-N 300.358 3.263 30 40 DGEB N#CC1(NC(=O)c2ccnc(OC3CCCCC3)c2)CCCC1 93203106 HBEWQGCJCNKFFI-UHFFFAOYSA-N 313.401 3.359 30 40 DGEB C[C@H](C1CC1)N(CCC#N)C(=O)[C@H]1CSc2ccccc21 95398539 YDRKAUCBTRNPFG-DOMZBBRYSA-N 300.427 3.417 30 40 DGEB N#C[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H](C(F)(F)F)C1 953067565 BWFGULIBAJQCBN-OLZOCXBDSA-N 312.291 3.490 30 40 DGEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2Cl)cc1 3507415 NURPYBTXDQRJOU-UHFFFAOYSA-N 314.728 3.007 30 40 DGEB Cc1ccc(C)c(-n2nnnc2SCc2cccc(C#N)c2)c1 6098657 QMANAWLJFJHPEK-UHFFFAOYSA-N 321.409 3.443 30 40 DGEB C=CCNC(=S)N/N=C\c1c(OCC)ccc2ccccc12 6155922 IIWBRXGRCHJZNG-UNOMPAQXSA-N 313.426 3.223 30 40 DGEB Cn1c(SC[C@@H](C#N)CCC#N)nnc1-c1cccs1 8761997 OOYJEVDBFCRTGL-SNVBAGLBSA-N 303.416 3.079 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1 12965385 BJTUHSAPYJDEON-IAQYHMDHSA-N 317.458 3.357 30 40 DGEB CCCCS(=O)(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 27934027 OLGYCQRSHHLCIX-JTQLQIEISA-N 312.460 3.286 30 40 DGEB CCc1ccc(C(=O)/C=C\[n+]2ccc(N3CCCC3)cc2)cc1 33374008 PZQONYGRVFDMLW-WJDWOHSUSA-N 307.417 3.490 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(O)c1 36618041 KBUYAEXRUGYPDB-KRWDZBQOSA-N 323.348 3.190 30 40 DGEB C[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)CN1CCCCC1 40153870 UCGMZMUQMDJQMD-CYBMUJFWSA-N 302.378 3.000 30 40 DGEB COc1cc2ncnc(Nc3ccc(C#N)cc3)c2cc1OC 57524317 IFSBALSOWNIIIF-UHFFFAOYSA-N 306.325 3.262 30 40 DGEB C=C(Br)Cn1nc(-c2ccc(C)s2)ccc1=O 71799413 VCQQHFAOZCXERX-UHFFFAOYSA-N 311.204 3.189 30 40 DGEB CSc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1F 72296271 MKSDHAUMDBRZEQ-HNNXBMFYSA-N 309.410 3.014 30 40 DGEB N#CCc1cccc(C(=O)Oc2ccccc2-c2nnco2)c1 95439129 CUMHMWZACJKENN-UHFFFAOYSA-N 305.293 3.022 30 40 DGEB N#CCCN(C(=O)[C@@H]1CCCOC1)C12CC3CC(CC(C3)C1)C2 97101942 UGYCNFNIIWMLHJ-YMVOSSCXSA-N 316.445 3.124 30 40 DGEB Cc1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccccc32)cc1 223717512 YPJAQKBCSGIPIZ-JZJYNLBNSA-N 323.421 3.273 30 40 DGEB CC(C)c1nn(Cc2ccc(Br)cc2)c(N)c1C#N 225843167 ZZRUQTMWXSCQJB-UHFFFAOYSA-N 319.206 3.271 30 40 DGEB COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)c1 408594556 UARFDZXCTMZJEN-LICLKQGHSA-N 300.314 3.463 30 40 DGEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1C(C)C 409096185 KBIDUWOXQPWZPX-RQZCQDPDSA-N 301.350 3.435 30 40 DGEB C=CCOc1ccc(/C=C2/SC(=O)N(CC=C)C2=O)cc1 409106265 QRJNRBKOYZNCAQ-SDNWHVSQSA-N 301.367 3.474 30 40 DGEB C=C(C)C[C@@H](C)C(=O)NCc1cccnc1N1CCCCC1 584908660 KOUUBBXWRDAZNC-OAHLLOKOSA-N 301.434 3.290 30 40 DGEB Cc1ccc(C#N)c(N2CCC[C@H](COc3nccs3)C2)n1 2298183935 PKOMIRGEJOWMSK-ZDUSSCGKSA-N 314.414 3.014 30 40 DGEB Cc1noc(CNc2cccc(OCc3cccc(C#N)c3)c2)n1 55843711 TVQHVVYYDAYYOR-UHFFFAOYSA-N 320.352 3.441 30 40 DGEB COc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1 2701531 KUQICHUQTRQSQS-INIZCTEOSA-N 314.385 3.035 30 40 DGEB CCn1cc(C2CCN(Cc3ccc(C#N)cc3F)CC2)cn1 65467310 BUCNWUUUUSBIFT-UHFFFAOYSA-N 312.392 3.293 30 40 DGEB COc1ccccc1CC(=O)[C@@H](C#N)/C(O)=N/Cc1ccccc1 65480492 DIDUJGHCPDGGAW-MRXNPFEDSA-N 322.364 3.103 30 40 DGEB O=C1Nc2ccccc2/C1=N\Nc1ccccc1C(F)(F)F 6536106 VOFDGFFDVAWXAX-UHFFFAOYSA-N 305.259 3.474 30 40 DGEB CC(C)(C)N/C(=N\S(=O)(=O)c1cccs1)c1ccccc1 18140720 AFEPWZZPHIUPGH-UHFFFAOYSA-N 322.455 3.272 30 40 DGEB N#CCc1ccc(NC(=O)N[C@H](CCCO)c2ccccc2)cc1 77672573 GIYOWWWICZCSBP-GOSISDBHSA-N 323.396 3.388 30 40 DGEB N#CCC(=O)N[C@H](c1ccccc1)c1ccc2c(c1)CCCO2 185564480 PFJSWSHJDDNBCB-LJQANCHMSA-N 306.365 3.131 30 40 DGEB C=CCCC[C@@H](C)NC(=O)N1CCOC[C@H]1c1nc(C)cs1 190346219 KADSEVBNTLOREX-OCCSQVGLSA-N 323.462 3.279 30 40 DGEB Cc1nc(S[C@H]2CCN(c3sccc3C#N)C2=O)oc1C 83091819 DMYABLFIUBENAC-NSHDSACASA-N 319.411 3.122 30 40 DGEB Cn1ccc([C@H](Nc2ncccc2C#N)c2ccc(F)cc2)n1 239619618 BFUYYOGUHQOCTD-MRXNPFEDSA-N 307.332 3.027 30 40 DGEB COC(=O)[C@H](NCc1cccc(C#N)c1)c1ccccc1Cl 96410395 DDCZQHTZDVUWCV-MRXNPFEDSA-N 314.772 3.216 30 40 DGEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1scnc1C)C2 96039699 UTMGNIZNOGDLJL-DLBZAZTESA-N 322.474 3.025 30 40 DGEB C[C@@H](NC(=O)C1(C#N)CCCC1)c1cccc(-n2ccnc2)c1 96432081 IPPUQHRTDADJND-CQSZACIVSA-N 308.385 3.133 30 40 DGEB CC[C@H]1c2cc(F)c(F)cc2CCN1c1cncc(C#N)n1 585140992 NJLLYPQAWUVWNE-HNNXBMFYSA-N 300.312 3.140 30 40 DGEB CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1C/C2=N\O 4073558 FLBWMUIIUICDFG-AUQXIXNCSA-N 310.397 3.463 30 40 DGEB biogenic Cn1c(=O)n(C)c2cc(/C=C3\Sc4ccccc4C3=O)ccc21 16363875 RKALMJPAVOOQOG-YBEGLDIGSA-N 322.389 3.207 30 40 DGEB N#Cc1ccc(NCc2cccc(N3CCCCC3=O)c2)nc1 57141943 MGTPOXZPPLPYMN-UHFFFAOYSA-N 306.369 3.082 30 40 DGEB COc1ccc(C[C@H](C#N)C(=O)Nc2ccc(C)cc2)c(OC)c1 57525259 UZYDJTMDEVBQSJ-OAHLLOKOSA-N 324.380 3.333 30 40 DGEB N#C[C@@H](C(=O)Cc1noc2ccccc12)c1nc2ccccc2o1 58168316 REXLLZJXWUBIST-LBPRGKRZSA-N 317.304 3.388 30 40 DGEB C[C@H](Cc1ccccc1Cl)NC(=O)N1CCC(C#N)CC1 58283546 CRZAYQJORFITBW-GFCCVEGCSA-N 305.809 3.216 30 40 DGEB Cc1ccc(C2=NN(C)C(=N)/C2=N/Nc2ccccc2F)cc1 101389077 RXKCGUZCTAPQTP-RWGRRXIQSA-N 309.348 3.229 30 40 DGEB CCC[C@@H](C)S(=O)(=O)/N=C(\O)C[C@H](C)c1c(C)noc1C 95436852 AFYNBDABEAJNGK-VHSXEESVSA-N 316.423 3.260 30 40 DGEB N#C[C@@H](C(=O)c1cc(F)cc(Br)c1)c1ccccn1 48540510 XIBODGGETUXZJH-GFCCVEGCSA-N 319.133 3.473 30 40 DGEB COc1ccc([C@@H](CNc2cccc(F)c2C#N)N(C)C)cc1 39978733 OAOUMXNJFOZHAZ-GOSISDBHSA-N 313.376 3.421 30 40 DGEB O=C(/C=C/c1ccncc1)c1cc(Br)ccc1O 5338017 CDNSUFHGNAWKCK-HNQUOIGGSA-N 304.143 3.446 30 40 DGEB Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)s1 6649012 GJBNAVZGPFGCCL-UHFFFAOYSA-N 324.818 3.102 30 40 DGEB CC(=O)Nc1cc(F)c(F)cc1NCc1ccccc1C#N 69489177 UFTSDLJUIFTFKH-UHFFFAOYSA-N 301.296 3.407 30 40 DGEB C#CC[C@@H](NCc1cc(OC)c2c(c1)OCCO2)c1ccccc1 89426684 LISFMIXEAXWQAL-QGZVFWFLSA-N 323.392 3.321 30 40 DGEB COc1ccc(/C(N)=N/OCC#Cc2ccc(Cl)cc2)cc1 75105141 YHABNQZNDDVXFK-UHFFFAOYSA-N 314.772 3.037 30 40 DGEB Cc1ccc2nc(/C(C#N)=N/c3cc([N+](=O)[O-])ccc3O)[nH]c2c1 20001500 QOVHNSNXLCMPSJ-NBVRZTHBSA-N 321.296 3.130 30 40 DGEB Cc1cc(S(=O)(=O)/N=C(\O)CCc2ccccc2)c(C)o1 97231241 ZFIAEEHSNRIAJO-UHFFFAOYSA-N 307.371 3.174 30 40 DGEB O=C(O)CCOc1ccc(/C=C2/Cc3ccccc3C2=O)cc1 96130027 FZMCVRJQJMIRGA-PTNGSMBKSA-N 308.333 3.363 30 40 DGEB CC[C@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(=O)(=O)CC 96524618 QXLQTSAQZBIVOQ-UAKDJOGKSA-N 324.229 3.385 30 40 DGEB Cc1nc(NC(=O)C2(C#N)CCCC2)ccc1Br 74240191 YCCAUXIRFVDIRC-UHFFFAOYSA-N 308.179 3.175 30 40 DGEB C#CCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1Cl 76941702 FZQOSTINPYKESS-UHFFFAOYSA-N 308.765 3.050 30 40 DGEB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C)[C@H]2C=O)cc1 16713077 QGTOFYYWOQLNAR-JLLWLGSASA-N 305.424 3.186 30 40 DGEB COc1ccccc1/C=C/C(=O)c1cccc(N2CCOCC2)c1 11334612 GZSOLUGVEYDRIV-MDZDMXLPSA-N 323.392 3.428 30 40 DGEB N#Cc1ccccc1S(=O)(=O)Oc1ccc(F)c(Cl)c1 16092668 HOWUOFPPMBIDGO-UHFFFAOYSA-N 311.721 3.118 30 40 DGEB C/C(=N\O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 100948119 RGJKJBBJEZWOHG-YBFXNURJSA-N 300.358 3.139 30 40 DGEB CN(Cc1cccc(C#N)c1)C[C@@H](O)c1ccc(F)cc1F 51322598 OHQYIAXOOUMSBJ-QGZVFWFLSA-N 302.324 3.002 30 40 DGEB N#Cc1c(NC(=O)[C@H]2CCCO2)sc2c1CCCCCC2 483185 NPZVRSNKMFQWAA-CYBMUJFWSA-N 304.415 3.396 30 40 DGEB O=C(O)C(C(=O)[C@H]1C[C@@H]1c1ccccc1)=C1SCCS1 6940030 ZHNGWBFWEMYEET-MNOVXSKESA-N 306.408 3.135 30 40 DGEB Cc1c(/C=N/n2cc(-c3ccccc3)nc2S)cc(C#N)n1C 8045202 NOILVIJBHCLPEN-VXLYETTFSA-N 321.409 3.240 30 40 DGEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(C(F)(F)F)cc1 9157612 DHZVGKFVGVDZJA-CQSZACIVSA-N 313.323 3.172 30 40 DGEB C/N=C(\N)N/N=C(\C)c1ccc2c(c1)Cc1cc(Cl)ccc1-2 17125810 OJVBAHXCEISAJN-UFFVCSGVSA-N 312.804 3.169 30 40 DGEB Cc1nc(C)c(C#N)c(SCCOc2ccc(C#N)cc2)n1 25960847 FCCZIKNKACCQKK-UHFFFAOYSA-N 310.382 3.008 30 40 DGEB Cc1ccc([C@@H]2[C@@H]3CCCC=C3[C@H](C#N)[C@H](N)C2(C#N)C#N)s1 33281527 TULYKGHQHPYCEF-OHFALNGGSA-N 322.437 3.381 30 40 DGEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1cccc[n+]1[O-] 45079332 YBMCHBHCZVWQPG-UHFFFAOYSA-N 320.373 3.034 30 40 DGEB CC(=O)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1 51319113 WWPJQLMFULTXHQ-UHFFFAOYSA-N 317.348 3.354 30 40 DGEB COCCOc1ccccc1CNc1ncc(C#N)cc1Cl 65609694 FKSBOSUYEBFECO-UHFFFAOYSA-N 317.776 3.244 30 40 DGEB N/C(=N/CCCc1nc2ccccc2[nH]1)NC1CCCCCC1 92277512 XCZIIEVEVTVFIU-UHFFFAOYSA-N 313.449 3.123 30 40 DGEB Cc1ccc([C@H](C)NCc2nnc(-c3ccc(C#N)cc3)o2)o1 97111284 YYUFMYLBYNPGDK-LBPRGKRZSA-N 308.341 3.361 30 40 DGEB CC[C@@H](CC#N)NC(=O)Nc1ccccc1C(=O)NC(C)(C)C 97377732 NZNKTLKDPZPBSZ-LBPRGKRZSA-N 316.405 3.029 30 40 DGEB C=CCNC(=S)Nc1ccc2sc(C(=O)OC)cc2c1 225211843 QUKAVKJXKAWSKD-UHFFFAOYSA-N 306.412 3.160 30 40 DGEB N#Cc1c(F)cccc1N1CCN(CCCc2ccccc2)CC1 29859112 TZIGPBMRBSIEGW-UHFFFAOYSA-N 323.415 3.452 30 40 DGEB N#CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 2623251 UQQTXMOMMYGYIO-UHFFFAOYSA-N 303.321 3.220 30 40 DGEB CC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N 3450695 YJLUERHMQXMAEJ-UHFFFAOYSA-N 311.362 3.455 30 40 DGEB CCCCCc1nnc(NC(=O)c2ccc(C#N)cc2)s1 6273497 WPUNRBJXHCFKRH-UHFFFAOYSA-N 300.387 3.395 30 40 DGEB C=CCN(C(=O)CSc1nc(C(C)C)n[nH]1)c1ccccc1 14109501 IQEFRIOAQAHTSU-UHFFFAOYSA-N 316.430 3.239 30 40 DGEB N#Cc1cccnc1N1CCC(OCCc2ccccc2)CC1 71836869 XFQNZVOHTSMEGI-UHFFFAOYSA-N 307.397 3.181 30 40 DGEB C=CCn1c(SC[C@@H]2CCCN(C)C2)nnc1-c1ccco1 70018453 WIOMYRCTZHQMFL-CYBMUJFWSA-N 318.446 3.158 30 40 DGEB CC(C)c1nnc(/N=C(\O)c2cc(=O)[nH]c3ccccc23)s1 16965649 JIFMNQWFHPAUDN-UHFFFAOYSA-N 314.370 3.139 30 40 DGEB CC(C)(CCC#N)CNC[C@@H](c1cccs1)N1CCOCC1 76042600 BLKIZPRCTZDWCB-HNNXBMFYSA-N 321.490 3.041 30 40 DGEB CCOc1ccc(/C=N/n2c(C)nnc2S)c2ccccc12 408883696 VMCHAOFZOKSZMK-LICLKQGHSA-N 312.398 3.309 30 40 DGEB N#Cc1ccc(CN2CCC(c3c[nH]c4ncccc34)CC2)nc1 517582441 CQARGPCUWSHWOL-UHFFFAOYSA-N 317.396 3.209 30 40 DGEB N#Cc1c(F)cccc1N1CCC(c2nnc3ccccn23)CC1 26759911 DWEVMTCSHZCMLJ-UHFFFAOYSA-N 321.359 3.124 30 40 DGEB CCc1nc(SCc2ccc(Cl)cc2)nc(N)c1C#N 225891485 LWTXCVOMVSRURJ-UHFFFAOYSA-N 304.806 3.439 30 40 DGEB Cc1sc(NC(=O)c2ccccc2)c(/C=N/CCO)c1C 97797800 FUSYUITWNRTVLH-LICLKQGHSA-N 302.399 3.028 30 40 DGEB CC[C@@H](CC#N)NC[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1 583651182 IRFSMJVMAYNHSB-GJZGRUSLSA-N 309.454 3.305 30 40 DGEB Cc1ccc(S(=O)(=O)N/N=C/[C@H](C)c2ccccc2)cc1 13956155 FABLDYRFCHIOEM-IQGJIOQQSA-N 302.399 3.063 30 40 DGEB Cn1c2ccccc2c2nnc(N/N=C\c3cccs3)nc21 5487444 POBDLMSSGCGKMP-SXGWCWSVSA-N 308.370 3.024 30 40 DGEB C=CCn1c(SC)nc2sc3c(c2c1=O)CC(C)(C)OC3 50383 PSYJSTNOMJZCND-UHFFFAOYSA-N 322.455 3.217 30 40 DGEB COc1ccc([C@H](C#N)N2CCC(c3ccccc3)=N2)cc1OC 86457 OGMZXAXZDKRYNZ-KRWDZBQOSA-N 321.380 3.378 30 40 DGEB C[C@H]1C[C@@H](C)CN(CCCNC(=O)Nc2ccc(C#N)cc2)C1 40145660 JSOZNXZOMAKGIW-GASCZTMLSA-N 314.433 3.048 30 40 DGEB CC[C@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)C[C@@H](C#N)S3 553880 SPUIAHDRFXNERP-KZULUSFZSA-N 323.421 3.132 30 40 DGEB N#Cc1ccc(OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 3249813 PAPRENWADBKPJQ-UHFFFAOYSA-N 322.280 3.095 30 40 DGEB N#Cc1ccccc1NC(=O)CSc1ncnc2ccccc12 3263601 RXJKVUWDRNWINZ-UHFFFAOYSA-N 320.377 3.232 30 40 DGEB C=CCSc1nnc(NC(=O)c2ccccc2OC)s1 6837537 KBNXTPLMAOLUOE-UHFFFAOYSA-N 307.400 3.077 30 40 DGEB C=CCNC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 20720841 MMFTWFMPDHAZJT-UHFFFAOYSA-N 306.409 3.010 30 40 DGEB CC(=O)Nc1cccc(CNc2snc(Cl)c2C#N)c1 48560313 FEVZCALOHBNAKS-UHFFFAOYSA-N 306.778 3.239 30 40 DGEB CC(C)N(Cc1cccnc1)C(=O)/C=C/c1ccc(C#N)cc1 58198378 ZGACKPRXZDEKQH-MDZDMXLPSA-N 305.381 3.404 30 40 DGEB C=CCOc1ccc(Br)cc1/C=C1\C(=O)ON=C1C 96193633 GYHANEZFAPUAPM-WQLSENKSSA-N 322.158 3.330 30 40 DGEB C[C@H](NC(=O)[C@@H](C)Oc1ccccc1C#N)[C@H]1C[C@@H]2CC[C@@H]1C2 103053939 LJOGKLAHLJHLSA-ZAPJKBGESA-N 312.413 3.266 30 40 DGEB C=CCn1c(SCc2ccccn2)nc2sccc2c1=O 12542183 XPHKEOKEPXBSSV-UHFFFAOYSA-N 315.423 3.331 30 40 DGEB Cc1ccc(C)c(S(=O)(=O)N/N=C/C=C/c2ccccc2)c1 3526968 WTSFJTYUOYCEIZ-PXYULHTISA-N 314.410 3.281 30 40 DGEB C[C@H]1C[C@@H](C)CN(CC(=O)Nc2cc(Cl)ccc2C#N)C1 14016271 OLBTZXFWULYLTM-TXEJJXNPSA-N 305.809 3.128 30 40 DGEB N#Cc1ccsc1NC(=O)c1cncn1-c1ccc(F)cc1 6657857 HJAINBGVSOMBBL-UHFFFAOYSA-N 312.329 3.197 30 40 DGEB N#Cc1cccnc1SCC(=O)NCc1ccc(Cl)cc1 7051416 XJIGIHVCNYMHMV-UHFFFAOYSA-N 317.801 3.015 30 40 DGEB CCc1ccccc1CNC(=O)NCc1cccc(OCC#N)c1 77576482 MVROBDRTMWVCAH-UHFFFAOYSA-N 323.396 3.151 30 40 DGEB C(#CCN1CCOCC1)C=C(c1ccccc1)c1ccccc1 96194474 CPJYRNYDGNTOPW-UHFFFAOYSA-N 303.405 3.454 30 40 DGEB C[C@H](SCC(=O)N[C@](C)(C#N)C1CC1)c1ccc(F)cc1 58244975 ZVXKBGZYOGBCDG-MEDUHNTESA-N 306.406 3.428 30 40 DGEB C=CCc1c(C)nc2c(-c3ccccc3OC)c(C)nn2c1O 101328616 LZTGQQOJRAHXQE-UHFFFAOYSA-N 309.369 3.456 30 40 DGEB CCC(C)(C)NCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 12792531 ROQBKAWBSCFLJT-NSHDSACASA-N 319.474 3.461 30 40 DGEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1 13343410 BUWCTWYTCLVTEU-JXMROGBWSA-N 309.321 3.239 30 40 DGEB CCc1ccc(-c2ccc(C(=O)NC3(C#N)CCOCC3)o2)cc1 80315980 WFDKZWQTOBWAFS-UHFFFAOYSA-N 324.380 3.312 30 40 DGEB C/N=C1/S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C 18325104 LTHLXPUWULTNID-QGRDVHRESA-N 317.197 3.231 30 40 DGEB Cc1cc(C)n(C[C@H]2CCCN2Cc2ccc(F)cc2C#N)n1 70009796 IUZLBVWUTNEIRA-GOSISDBHSA-N 312.392 3.175 30 40 DGEB CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 41124557 SPUUAXNZHWBSPS-SNVBAGLBSA-N 303.749 3.234 30 40 DGEB N#Cc1c(N)nc(SCc2ccc(F)cc2)nc1C1CC1 225894029 NVQNBKGPIMSUAC-UHFFFAOYSA-N 300.362 3.239 30 40 DGEB C=CCNC(=S)Nc1ccc(N2C[C@H](C)C[C@@H](C)C2)nc1 223919919 GVMVSWLJWAPZJX-CHWSQXEVSA-N 304.463 3.036 30 40 DGEB CC(=O)/C(=C1\NC(C)(C)CC12C=CC(=O)C=C2)c1ccccc1 100151157 BIJHUITXUJQVEI-ISLYRVAYSA-N 307.393 3.440 30 40 DGEB CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C2=C1CCCC2=O 339501 OXLPRBMVUQVNJP-AWEZNQCLSA-N 324.302 3.409 30 40 DGEB N#Cc1c(CN2CCCCC2)cc(=O)n2c1sc1ccccc12 3300908 JOIKLAQABVHLAJ-UHFFFAOYSA-N 323.421 3.372 30 40 DGEB CCCCNC(=S)N(C)/N=C/c1ccccc1OC(F)F 3320418 SJQQGFHAJGKQBR-VCHYOVAHSA-N 315.389 3.228 30 40 DGEB CC(/C=C\c1ccccc1)=N/NS(=O)(=O)c1ccc(C)cc1 6487329 ILXDPISQYSFQJZ-KBMNNFSISA-N 314.410 3.363 30 40 DGEB C=CCNC(=S)NN=C(Cc1ccccc1)Cc1ccccc1 7011411 NKUJGNVBQXCTGH-UHFFFAOYSA-N 323.465 3.478 30 40 DGEB Cc1ccc(/C=N/N(C)CN(C)/N=C/c2ccc(C)cc2)cc1 8616288 PHQNESMLWZPDRL-KVVJQUGZSA-N 308.429 3.493 30 40 DGEB OCC#CCSc1nnc(-c2ccccc2)n1-c1ccccc1 8715421 ABAPGMZPGNADFK-UHFFFAOYSA-N 321.405 3.022 30 40 DGEB COc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 17971747 OLLQPFXQODPYCB-WOJGMQOQSA-N 301.342 3.472 30 40 DGEB Cc1ccsc1[C@@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 20638124 KZWGGXSIEGFBCX-MFKMUULPSA-N 308.366 3.088 30 40 DGEB N#Cc1ccc(NCC(=O)N2CC3C[C@H]4CC2C[C@@H](C3)C4)cc1 68467092 YYNFUGILADJBCL-SFYZZRBRSA-N 309.413 3.007 30 40 DGEB COc1cc([N+](=O)[O-])cc(/C=N/Nc2ccc(C)cc2)c1O 76261810 POWACBUZTCKAMB-CXUHLZMHSA-N 301.302 3.063 30 40 DGEB Cc1nc(NC(C)C)nc2c1CN(Cc1cccc(C#N)c1)CC2 96253907 KHQDNSFZOSVLHW-UHFFFAOYSA-N 321.428 3.035 30 40 DGEB Cc1ccn(Cc2nc(-c3cccs3)oc2C)c(=O)c1C#N 97114927 MVDBIQJEEXBDAE-UHFFFAOYSA-N 311.366 3.102 30 40 DGEB C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 224685272 VILAQUYOOPACFF-UHFFFAOYSA-N 317.410 3.385 30 40 DGEB CC(C)(C)n1nc(OCc2ccccc2Cl)c(C#N)c1N 225835435 HHFZGEIUTINVQZ-UHFFFAOYSA-N 304.781 3.324 30 40 DGEB COc1cc2c(c(OC)c1OC)C(=O)/C(=C/c1ccccc1)O2 1562290 OLZDHUMSPPMVTH-LCYFTJDESA-N 312.321 3.329 30 40 DGEB C=CCSc1nc2ccc(NC(=O)/C=C/C(=O)O)cc2s1 1573704 SKAXQXINMWLJQQ-AATRIKPKSA-N 320.395 3.154 30 40 DGEB CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccccc1)O2 5091207 DGIUXQKRNRYSEY-GLFJAGTFSA-N 320.352 3.051 30 40 DGEB CCOC(=O)Nc1cccc(C(=O)OCc2ccc(C#N)cc2)c1 6590228 ZKLKWRBGSGVCIH-UHFFFAOYSA-N 324.336 3.484 30 40 DGEB C=CCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)ccc1OC 14397903 MYDXWZRGYDDQKA-UHFFFAOYSA-N 311.337 3.374 30 40 DGEB O/C(=N\c1nnc(CCN2CCCCC2)s1)c1cccs1 28630468 QGBYVDVEFZJVES-UHFFFAOYSA-N 322.459 3.264 30 40 DGEB CC[C@H](Cc1ccccc1Br)C(=O)N[C@H](C)C#N 89943684 IPVAYHOKKYVUIQ-GHMZBOCLSA-N 309.207 3.046 30 40 DGEB C[C@@H](O/N=C(/N)c1ccsc1)c1nnc(-c2ccccc2)o1 95963312 BXBHYUJYVHRCFK-SNVBAGLBSA-N 314.370 3.196 30 40 DGEB N#Cc1ccc(N2CCC(n3ccc(C(F)(F)F)n3)CC2)nc1 95994811 IIQRPDLGEPDJOF-UHFFFAOYSA-N 321.306 3.010 30 40 DGEB CN(C)c1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225863651 HBLQLSJLFNEKRC-UHFFFAOYSA-N 309.200 3.363 30 40 DGEB C=CCc1cccc2cc(C(N)=O)/c(=N\Cc3ccccc3)oc12 100904230 WWFAQGBRUFIXQU-LSDHQDQOSA-N 318.376 3.361 30 40 DGEB COc1ccc(CCNc2oc(-c3ccco3)nc2C#N)cc1 4301975 QOWXNZLJCRNFBI-UHFFFAOYSA-N 309.325 3.469 30 40 DGEB CN1C(=S)S[C@H](/[N+]([O-])=C\c2ccc(Cl)cc2)C1(C)C 6664409 FOHOZHAJQRYSFG-AXLKIAQESA-N 314.863 3.337 30 40 DGEB N/C(=N\C(=O)c1cccc(Cl)c1)Nc1nc2ccccc2o1 15973608 IYGQNXHHNHZJHT-UHFFFAOYSA-N 314.732 3.048 30 40 DGEB CC(=O)/N=C1/NC(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S1 18283937 WBUVMTOAGJADPK-LCYFTJDESA-N 302.399 3.091 30 40 DGEB Cc1ccccc1CN1CCCN(CCCSCC#N)CC1 74981156 DFBRTAWLOXIWED-UHFFFAOYSA-N 317.502 3.150 30 40 DGEB C=CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1 73640194 LSLORMSRFAJFST-UHFFFAOYSA-N 303.270 3.206 30 40 DGEB N#Cc1nccnc1Sc1nnc(-c2ccc(Cl)s2)o1 78332602 SSVYORHPNKTUSQ-UHFFFAOYSA-N 321.774 3.264 30 40 DGEB CC(C)n1cnnc1SCCOc1ccc(CC#N)cc1 78986356 IKCCJPDXEAGNPV-UHFFFAOYSA-N 302.403 3.096 30 40 DGEB CC(C)c1noc([C@@H]2CCCCN2C(=O)c2cccc(C#N)c2)n1 40714547 DUFBAPPRPKPCJF-HNNXBMFYSA-N 324.384 3.432 30 40 DGEB N#Cc1nccnc1NCCc1csc(-c2ccccc2)n1 84935500 XBKFHNCCZUDKGC-UHFFFAOYSA-N 307.382 3.126 30 40 DGEB N#Cc1ccc(CSc2nc(-c3ccccn3)n[nH]2)c(F)c1 96409161 HEQKQZWBICGJIM-UHFFFAOYSA-N 311.345 3.170 30 40 DGEB COc1ccccc1[C@H](C)SCC(=O)N[C@](C)(C#N)C1CC1 79010608 HFRVUKHKDRHIST-YVEFUNNKSA-N 318.442 3.298 30 40 DGEB CC(C)(C)OC(=O)n1nc(Br)c2cc(C#N)ccc21 89157329 NSNATHNNRHFWDX-UHFFFAOYSA-N 322.162 3.454 30 40 DGEB CC(C)(C)N/C(CCN1CCOCC1)=N\c1ccccc1Cl 17123059 JRHSBKMUVWBKFD-UHFFFAOYSA-N 323.868 3.480 30 40 DGEB CCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2c1cc(C)c(C)c2C 1438320 UYTDAEAZAQQJHM-CAPFRKAQSA-N 316.401 3.129 30 40 DGEB CCOc1ccc(NC(=O)[C@H](C#N)Cc2cccs2)cc1 419759 CBPNTXYQYQJWHI-LBPRGKRZSA-N 300.383 3.468 30 40 DGEB COc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)c1ccccc1 6046517 NOUDOZVBTQWIAT-QGZVFWFLSA-N 322.364 3.206 30 40 DGEB Cc1c(/C=C/C(=O)c2cccc(Br)c2)cnn1C 6921741 OFXHERPZOAIQSA-VOTSOKGWSA-N 305.175 3.387 30 40 DGEB C=CCc1cc(OCC)ccc1OCC(=O)NCc1ccco1 7987504 OXSXXLCWNIGGTR-UHFFFAOYSA-N 315.369 3.102 30 40 DGEB Cc1ccc(-n2c(C)nnc2SC[C@@H](C#N)CCC#N)cc1 12550125 HASAPNBMLOVDNL-CQSZACIVSA-N 311.414 3.420 30 40 DGEB O=C(NCCS)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1 17053639 GNFRBZVJQXUKLX-UHFFFAOYSA-N 316.213 3.043 30 40 DGEB Cc1ccc(S(=O)(=O)c2oc(-c3ccccc3)nc2C#N)cc1 41154296 PPOWVFVZTYTUKG-UHFFFAOYSA-N 324.361 3.355 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 70030111 HDXMSXHYBPLBLF-SFYZADRCSA-N 308.186 3.013 30 40 DGEB C=C(Cl)CNC(=O)Nc1cccc(OC[C@H]2CCCO2)c1 72290913 XCRZENGANMCKBS-CQSZACIVSA-N 310.781 3.118 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1N1CC=C(c2ccc(O)cc2)CC1 73109439 OGTUOFGJVKCCLZ-UHFFFAOYSA-N 321.336 3.466 30 40 DGEB N#Cc1ccnc(NCc2cccc(Cl)c2F)c1[N+](=O)[O-] 97014932 XJDXAORMHLCYOB-UHFFFAOYSA-N 306.684 3.266 30 40 DGEB C[C@H](/C(O)=N/S(=O)(=O)c1ccc(Cl)cn1)c1ccccc1 97098257 KVLRVYHAHGMALL-JTQLQIEISA-N 324.789 3.184 30 40 DGEB N#C[C@@H](C(=O)c1ncccc1C(F)(F)F)c1ccc(F)cn1 97113069 VQHRDLALXRVTGF-SECBINFHSA-N 309.222 3.125 30 40 DGEB C/N=C1\S/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)N1C 100332583 IKMWBCQVYJRQSM-MNTGGVIJSA-N 315.373 3.148 30 40 DGEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2ccccc2F)C1 225866199 HXJRKFAAPGKVLM-CYBMUJFWSA-N 312.392 3.366 30 40 DGEB C[C@@H]1CCCCN1c1ccc(NC(=O)C(F)(F)F)cc1C#N 226280235 NHILDEUIEXDNAN-SNVBAGLBSA-N 311.307 3.438 30 40 DGEB CCOc1cc([C@@H]2NC(SC)=NC(C)=C2C(C)=O)ccc1O 408731463 MXSXMONXYJJGNM-HNNXBMFYSA-N 320.414 3.017 30 40 DGEB N#Cc1ccc(NCC(=O)N[C@H]2CCCc3ccccc32)cc1 12732226 GEDVPVWCDQZNCA-SFHVURJKSA-N 305.381 3.164 30 40 DGEB N#Cc1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)cc1 16405923 AKVQPGJDVFTAKE-BJMVGYQFSA-N 318.376 3.291 30 40 DGEB N#C[C@H](C(=O)/C=C/c1cnn(-c2ccccc2)c1)c1ccccn1 49456698 YVXXMLBJNMSVJV-FVNWOWOISA-N 314.348 3.157 30 40 DGEB CC(C)CC(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1 72238739 OINDQRITYQUSBW-LBPRGKRZSA-N 315.402 3.009 30 40 DGEB CSc1ccc(C#N)cc1NC(=O)[C@@H]1COc2ccccc21 78808669 AUEXXVOJHRMTGA-CYBMUJFWSA-N 310.378 3.395 30 40 DGEB C=CCN(Cc1ccc(OC)cc1)Cc1nccn1C(F)F 79483558 PHDKYANHABAUCQ-UHFFFAOYSA-N 307.344 3.475 30 40 DGEB N#Cc1ccc(N[C@@H]2CCCc3cn(C4CCCC4)nc32)nn1 96002495 DIWSKMOLIQRLEV-OAHLLOKOSA-N 308.389 3.149 30 40 DGEB O=C(OCCC(F)(F)C(F)(F)Br)C(F)(F)F 98210614 COCQIWBOJGUXNT-UHFFFAOYSA-N 320.986 3.105 30 40 DGEB N#CCc1cc(I)ccc1Br 98210858 AQDIWSKWPCISPD-UHFFFAOYSA-N 321.943 3.120 30 40 DGEB in-vitro N#CCC(=O)c1ccc(Br)c(Br)c1 106679593 XLXCHOUYVPULTE-UHFFFAOYSA-N 302.953 3.308 30 40 DGEB Cc1ccc([C@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218609909 WBQKXRNESJCULQ-SQNIBIBYSA-N 314.406 3.058 30 40 DGEB N#Cc1c(Cc2ccc(F)cc2)nn(Cc2ccc(F)cc2)c1N 225842716 YCJLNNSLZWDAJR-UHFFFAOYSA-N 324.334 3.254 30 40 DGEB Cc1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1 416732 UTFKYXLWXQMEDH-UHFFFAOYSA-N 313.426 3.422 30 40 DGEB Cc1cs/c(=N/N=C/c2ccccc2O)n1-c1ccccc1 1807321 GJFLTZZWHJKUBY-HIIRIOHQSA-N 309.394 3.488 30 40 DGEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(-c3ccccc3)cc2)C1=O 3528241 QVSMKPFSFPBYBC-XAJRUKRBSA-N 321.380 3.408 30 40 DGEB CC(=O)N(Cc1ccccc1CC#N)c1ccc([N+](=O)[O-])cc1 4160045 REDPKKVHDPYFTK-UHFFFAOYSA-N 309.325 3.214 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(N2CCOCC2)cc1 4905536 MEYNXEUAADGNEY-UHFFFAOYSA-N 324.340 3.047 30 40 DGEB COc1cccc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)c1 11334590 WBLWMNCYQIVYGZ-CMDGGOBGSA-N 323.392 3.428 30 40 DGEB CCOc1cc(C#N)ccc1OCC(=O)N(CC)C1=CCCC1 12807640 CRLZOPNMYIATAM-UHFFFAOYSA-N 314.385 3.252 30 40 DGEB CCCCCCC[C@H]1CC2=CC(=O)C(C(=O)O)=C(O)C2=CO1 14276781 PHKVCHUVTDZCMQ-LBPRGKRZSA-N 306.358 3.426 30 40 DGEB biogenic,in-vitro CC(=O)c1ccc(O[C@H](C)C(=O)OCc2ccccc2C#N)cc1 18977861 MVYPGRWDCRNQHT-CQSZACIVSA-N 323.348 3.272 30 40 DGEB CN(Cc1nc2ccccc2[nH]1)C(=O)Nc1ccc(C#N)cc1 27344421 ITMRJLJFHRTKMY-UHFFFAOYSA-N 305.341 3.098 30 40 DGEB N#Cc1cc([N+](=O)[O-])cnc1NCC12CC3CC(CC(C3)C1)C2 70790031 YHDITACESGOREI-UHFFFAOYSA-N 312.373 3.490 30 40 DGEB CCN(C)[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 77242422 GXXZOXXOTJLJCS-NSHDSACASA-N 305.447 3.167 30 40 DGEB O=C1/C(=C\c2cc(F)c(F)cc2F)CCc2[nH]c(=O)ccc21 93902281 JATCRWVGVNYFKW-YVMONPNESA-N 305.255 3.005 30 40 DGEB N#CC1(C(=O)NC[C@H](O)c2ccc3ccccc3c2)CCCC1 95417145 MBMQZIUPXGTFCO-KRWDZBQOSA-N 308.381 3.073 30 40 DGEB N#CC1(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)CCCC1 96456429 OBVCJBBTMJVAIU-CQSZACIVSA-N 317.820 3.119 30 40 DGEB N#CCC(=O)NCCOc1c(Cl)cc(Cl)cc1Cl 195567525 GHSZCVCLIGLPGM-UHFFFAOYSA-N 307.564 3.055 30 40 DGEB Cc1c(Cl)cccc1/N=C(\N)Nc1ccc([N+](=O)[O-])cn1 225236746 NPPQAJDGOZTOPO-UHFFFAOYSA-N 305.725 3.010 30 40 DGEB Cc1ccc(Cc2nn(Cc3ccccc3)c(N)c2C#N)cc1 225838647 BLTOMQTXJVUOKS-UHFFFAOYSA-N 302.381 3.285 30 40 DGEB COC(=O)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 409102202 VFUGRTPWZDKXSQ-XSFVSMFZSA-N 324.380 3.060 30 40 DGEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1cc[n+]([O-])cc1 42803890 VZFPPWYXWNFFEW-UHFFFAOYSA-N 320.373 3.034 30 40 DGEB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(C#N)cc1)n2C 100811997 FQOXTPUIHHLFGX-HTXNQAPBSA-N 307.378 3.161 30 40 DGEB C[C@@H]1CC[C@@H](C)N1[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 58393608 QLWNQKXBVTWZEX-IIDMSEBBSA-N 311.429 3.036 30 40 DGEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1ccc(C)o1)C2 107751849 XLTSYOUXUSIDMS-MSOLQXFVSA-N 305.418 3.162 30 40 DGEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccccc1Cl 7305152 VLZNGBLGALHRFL-NSHDSACASA-N 320.801 3.251 30 40 DGEB C[C@H]1C[C@H](C)CN(CC(=O)Nc2cc(Cl)ccc2C#N)C1 7811459 OLBTZXFWULYLTM-RYUDHWBXSA-N 305.809 3.128 30 40 DGEB C=C(C)COc1cccc(NC(=O)N[C@H]2CCO[C@H](C)C2)c1 95982991 NFBOQIPOMYVBDW-HIFRSBDPSA-N 304.390 3.331 30 40 DGEB COc1cccc(-c2c(-c3ccccc3)cnc(N)c2C#N)c1O 408981165 UZLKXKZGTXNNBM-UHFFFAOYSA-N 317.348 3.584 30 40 DGEB O=C(OCCCC(F)(F)C(F)(F)C(F)(F)F)n1ccnc1 1565680831 LJVJSMYJKIVKGB-UHFFFAOYSA-N 322.180 3.481 30 40 DGEB Cc1ccc(/C(=N\O)c2c(C)nn(-c3ccccc3)c2O)cc1 6204133 QVCDQDBZSLFSEY-LVZFUZTISA-N 307.353 3.421 30 40 DGEB O=C1C(=O)[C@H](CCc2ccccc2)C(=O)/C1=C/c1ccccc1 1610561 RIIOFXCSIBZUIM-UDLNKVAWSA-N 304.345 3.040 30 40 DGEB N#Cc1ccc(NC(=O)NCCCN2CCc3ccccc32)cc1 40067720 KYIATRFUKRSHAI-UHFFFAOYSA-N 320.396 3.133 30 40 DGEB C#CCN(CC(=O)Nc1cccc(F)c1)[C@H]1CCc2ccccc21 32935655 WILAOFACEONCPS-IBGZPJMESA-N 322.383 3.387 30 40 DGEB C#CCN1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 23717547 BBVUFAAPESADLL-HXUWFJFHSA-N 307.393 3.285 30 40 DGEB C#CC(CC)(CC)NC(=O)c1ccc(Br)s1 1055790 ODTSNMNLAYGUDX-UHFFFAOYSA-N 300.221 3.432 30 40 DGEB Cc1ccccc1/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O 2209874 PCQSBAQWHVMLIY-YVLHZVERSA-N 309.365 3.378 30 40 DGEB Cc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)C(=O)[C@H]2C)cc1 3351408 XCLDHZMPFZEJHI-CQSZACIVSA-N 319.364 3.224 30 40 DGEB Cc1ccccc1OCCn1cc(/C(N)=N/O)c2ccccc21 4140765 JGJMTWMOFCNTDD-UHFFFAOYSA-N 309.369 3.123 30 40 DGEB C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 4692046 JYSKGJQTRZNVIX-QMNUTNMBSA-N 316.441 3.016 30 40 DGEB in-vitro N#Cc1ccccc1NC(=O)CNC12CC3CC(CC(C3)C1)C2 5176195 WLOVIZXJWOAASB-UHFFFAOYSA-N 309.413 3.055 30 40 DGEB COc1ccc(CO/N=C/c2cccc(OC)c2OC)cc1F 5472337 ZHTQFCHJEXDYRF-VXLYETTFSA-N 319.332 3.402 30 40 DGEB COC(=O)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 6297277 GKTKCUHFAWTAMR-DNTJNYDQSA-N 323.274 3.333 30 40 DGEB Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C)[C@@H]2C=O)cc1 6477650 QGTOFYYWOQLNAR-USWWRNFRSA-N 305.424 3.186 30 40 DGEB COc1c2c(cc3c1[C@H](C#Cc1ccccc1)N(C)CC3)OCO2 20113255 RWIGMLXJVLJQAY-INIZCTEOSA-N 321.376 3.005 30 40 DGEB biogenic Cc1cc(C)nc(N/N=C2/C(O)=Nc3ccc(Cl)cc32)n1 20791254 AKYPDJZKIFIBMB-UHFFFAOYSA-N 301.737 3.165 30 40 DGEB N#Cc1ccc(NC(=O)COCc2nc3ccccc3s2)cc1 29473378 LCFCJINLOHFZIO-UHFFFAOYSA-N 323.377 3.323 30 40 DGEB C=CCCCN(C)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1 71914816 AGWNDQJZVUUVQS-MDWZMJQESA-N 312.413 3.017 30 40 DGEB COc1cccc([C@H](C)Sc2nc(N)c(C#N)cc2C#N)c1 83595494 NJFHDBNAPGBKLK-JTQLQIEISA-N 310.382 3.269 30 40 DGEB CN(C(=O)c1ccccc1Oc1ccccc1C#N)[C@H]1CCOC1 97232440 ROCKMUAMHZHIKK-HNNXBMFYSA-N 322.364 3.211 30 40 DGEB CCCc1ncc(C(=O)[C@@H](C#N)C(=O)c2occc2C)s1 102707947 XIEFMWTWNYTQOH-SNVBAGLBSA-N 302.355 3.202 30 40 DGEB CC(C)(C)NC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O 104213939 FMHHGGZNRDAEIY-UUASQNMZSA-N 320.245 3.296 30 40 DGEB C=CCN(c1ccccc1F)S(=O)(=O)c1ccc(F)cc1 224911847 OSJQYALHKMOBEN-UHFFFAOYSA-N 309.337 3.346 30 40 DGEB COc1ccc(/C=N/OCc2ccccc2C#N)c(OC)c1C 408597369 YPELKLIFOODZRC-RGVLZGJSSA-N 310.353 3.435 30 40 DGEB CC(=O)C1=C(O)C(=O)N(c2ccccc2F)[C@@H]1c1ccccc1 1438426 VBKJDUHNKDSDJI-MRXNPFEDSA-N 311.312 3.315 30 40 DGEB N#Cc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1 2622281 BIHBIPSBZFNLPN-UHFFFAOYSA-N 313.338 3.197 30 40 DGEB N#Cc1ccc(NC(=O)COC(=O)c2cccc(Cl)c2)cc1 3385929 MLKPIYNHHHOMLF-UHFFFAOYSA-N 314.728 3.007 30 40 DGEB CC1=C2C=C[C@@]3(C)C[C@H]4C[C@H](O)[C@H](O)C[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4759973 CHXMDDINELXENP-DVOSMIPWSA-N 316.441 3.016 30 40 DGEB Cc1cc(O)c(C(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)o1 6048023 OMXVKZQCZWNKOW-QPJJXVBHSA-N 322.263 3.151 30 40 DGEB CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C#N)c2)cc1 6400857 SRSWOTZNBFTJFR-CYBMUJFWSA-N 308.337 3.167 30 40 DGEB C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccccn1 6435339 FJXOEVZBHREBAZ-PGEGIIPBSA-N 312.373 3.163 30 40 DGEB CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1 12727685 ABYYMJRWMWVUQX-DONCZSHCSA-N 308.410 3.414 30 40 DGEB N#CCOc1ccc(NC(=O)c2cncn2-c2ccccc2)cc1 21783528 IOAOAVOICIUWSP-UHFFFAOYSA-N 318.336 3.027 30 40 DGEB CN(C)[C@H](CNc1oc(-c2ccco2)nc1C#N)c1ccco1 27740745 IEMURDOABCZMSG-GFCCVEGCSA-N 312.329 3.114 30 40 DGEB N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 32322106 RZBYWFXXLWHKTM-UHFFFAOYSA-N 320.348 3.095 30 40 DGEB C#CCN(Cc1ccco1)C(=O)c1nc(Cl)ccc1Cl 49465387 QRLYBXGVOHODEH-UHFFFAOYSA-N 309.152 3.257 30 40 DGEB Cc1cc([C@H]2CCCN2CCCOc2ccc(C#N)cc2)on1 52010716 QKVBIBSKUKHVTG-QGZVFWFLSA-N 311.385 3.461 30 40 DGEB N#Cc1ccc(NCc2ccc(OC[C@@H]3CCCO3)cc2)nc1 52163376 XFPWBSIUXDCGEJ-KRWDZBQOSA-N 309.369 3.123 30 40 DGEB C[C@@H](NC(=O)C1(C#N)CCCC1)c1cccc(-n2cccn2)c1 73206297 ARRIRNSRDNOFNF-CQSZACIVSA-N 308.385 3.133 30 40 DGEB O=S(=O)(/N=C(\O)C1=CCCC1)c1ccc2c(c1)CCCC2 96473890 CFOZRQZAIVJIQE-UHFFFAOYSA-N 305.399 3.321 30 40 DGEB N#Cc1cnn2c1ncc1c(/C=C\Nc3ccccc3)nccc12 100327875 YDNPEVOSAXJVSE-VURMDHGXSA-N 312.336 3.232 30 40 DGEB Cn1nnnc1S[C@H]1CCCCCCCCCC/C1=N/O 100965005 KCRBCEINLHNUAA-WIOAZZGGSA-N 311.455 3.416 30 40 DGEB Cc1ccccc1Cn1nc(OCc2ccccc2)c(C#N)c1N 225844380 MBXLDNFSCGZNQP-UHFFFAOYSA-N 318.380 3.273 30 40 DGEB COc1cc(C(=O)OC[C@H]2CCCc3cccnc32)ccc1C#N 1518405501 PNMSWLNFEBLASY-MRXNPFEDSA-N 322.364 3.239 30 40 DGEB N#Cc1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 4348379 SZRGQXZIZZETDH-UHFFFAOYSA-N 323.333 3.149 30 40 DGEB N#Cc1ccccc1S(=O)(=O)Nc1ccc(Cl)cc1F 6510002 YURHYOOMAIIFSB-UHFFFAOYSA-N 310.737 3.152 30 40 DGEB CCCSc1nnc(N/N=C(/C)c2cccc(OC)c2)[nH]1 7262855 RDZXNAHPODMLJE-YBEGLDIGSA-N 305.407 3.152 30 40 DGEB CC(=O)Nc1ccc(/N=C2/C(=O)Nc3ccccc32)cc1Cl 18194588 BTSVDAJCORIJBF-UHFFFAOYSA-N 313.744 3.371 30 40 DGEB CS(=O)(=O)Nc1ccccc1/N=C(\O)CCc1ccccc1 24881465 FWMJDFIEFMPCKM-UHFFFAOYSA-N 318.398 3.279 30 40 DGEB COc1c(C)cnc(CSc2nc(C)nc(C)c2C#N)c1C 71905490 HXJQBNKUTYSHDC-UHFFFAOYSA-N 314.414 3.278 30 40 DGEB N#Cc1c(N)nc2c(c1C1CC1)CN(c1ccc(F)cc1)CC2 72140507 XPFVIJOBTNWQOK-UHFFFAOYSA-N 308.360 3.115 30 40 DGEB N#Cc1cccc(COc2cccc(CNc3cc[nH]n3)c2)c1 84374577 BRKIPFCPSDMXHZ-UHFFFAOYSA-N 304.353 3.472 30 40 DGEB C=C(C)CN(CC)C(=O)Nc1ccccc1O[C@H]1CCOC1 95414291 QPOWXDMKEDWKOJ-AWEZNQCLSA-N 304.390 3.284 30 40 DGEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1ccsc1)C2 96049999 INJUQSJFUYMKOH-KRWDZBQOSA-N 304.459 3.281 30 40 DGEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc(F)c(F)c1 101502173 QHXFUBQXLZTECP-DHZHZOJOSA-N 301.248 3.063 30 40 DGEB CC(/C=N/NS(=O)(=O)c1ccc(C)cc1)=C\c1ccccc1 3095369 CEIBMUABTFINJC-PYEASBQRSA-N 314.410 3.363 30 40 DGEB Cc1cccc(C)c1NC(=O)CN(C)Cc1cccc(C#N)c1 9451573 RQILVAOCHGYUPF-UHFFFAOYSA-N 307.397 3.246 30 40 DGEB C[C@H](Sc1ccccc1Cl)C(=O)/N=C1/NCCS1 48222238 FWHSLWISBIQCAB-QMMMGPOBSA-N 300.836 3.040 30 40 DGEB CCc1cccc(C)c1NS(=O)(=O)c1cccc(C#N)c1 9319773 NDYPKJJXCXQZBM-UHFFFAOYSA-N 300.383 3.230 30 40 DGEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)C2=C(CCCC2=O)N1 19867300 QMOASCGNEAZHLK-QGZVFWFLSA-N 315.369 3.199 30 40 DGEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccc(F)cc1 7267428 BJFMBWAKSUFILE-ZDUSSCGKSA-N 311.360 3.156 30 40 DGEB COc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1Cl 16147641 GUFLLSLHDMYNTC-UHFFFAOYSA-N 322.773 3.021 30 40 DGEB CN(C(=O)COc1ccc(C#N)cc1)[C@@H]1CCCc2ccccc21 8448741 GSGUWPVMWLKYHA-LJQANCHMSA-N 320.392 3.473 30 40 DGEB CO[C@@](C)(C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1ccccc1 69698861 INXQIMWEDWAFRD-IFXJQAMLSA-N 308.381 3.297 30 40 DGEB CC(=O)Nc1cccc(OCCNc2ccc(C#N)cc2F)c1 69813599 UVSYCMOEHCCOFE-UHFFFAOYSA-N 313.332 3.147 30 40 DGEB COc1cc(-c2nc3cc(C)ccc3n2C)ccc1OCC#N 48879920 DKOQOJRFEXIKCQ-UHFFFAOYSA-N 307.353 3.460 30 40 DGEB COc1ccc(NC(=O)[C@@](C)(C#N)c2ccc(Cl)cc2)cn1 225961234 ZZDMSHVVZDPQES-INIZCTEOSA-N 315.760 3.164 30 40 DGEB C[C@@H](C#N)CNC(=O)c1cccc(COc2cccc(F)c2)c1 71907608 RBDQFNSKNMSFQB-ZDUSSCGKSA-N 312.344 3.294 30 40 DGEB CN(C(=O)OC(C)(C)C)c1cc(F)cc2c(C#N)c(N)[nH]c12 204626919 VARHTVWSJWDTKW-UHFFFAOYSA-N 304.325 3.132 30 40 DGEB N#Cc1cccnc1N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1888842657 LAEJNVVLPLQACZ-KBPBESRZSA-N 313.792 3.176 30 40 DGEB COc1ccc(/C=C/C(C)=N/NC(=S)NCC(C)C)cc1 4723055 INOZONYZTGDEDZ-INDLIBJRSA-N 305.447 3.204 30 40 DGEB C/C(=N\n1nnnc1Nc1ccccc1)c1ccccc1Cl 5382302 KRAKQPYZGWGXIC-YBFXNURJSA-N 312.764 3.342 30 40 DGEB CCc1cccc(C)c1NC(=O)C(=O)[C@@H](C#N)c1ccccc1 6371714 BTPHRMIOYDPOLV-INIZCTEOSA-N 306.365 3.372 30 40 DGEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(C)c([N+](=O)[O-])c1 7779522 GVPIFIZKRHKVTI-GZTJUZNOSA-N 313.313 3.438 30 40 DGEB COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)c(F)c1 8692858 LSAKQFWYEUULDK-XVNBXDOJSA-N 302.301 3.445 30 40 DGEB C#CCSc1nc2ccccc2c2nc(-c3ccco3)nn12 9940007 NHGNVGVWCDNDLJ-UHFFFAOYSA-N 306.350 3.263 30 40 DGEB N#Cc1ccc(OCc2noc(-c3ccco3)n2)c(Cl)c1 24047961 ZULXELULSJFJRE-UHFFFAOYSA-N 301.689 3.434 30 40 DGEB CN(Cc1ccc2c(c1)OCCO2)Cc1ccc(C#N)cc1F 53899170 IMMJBQFLRJSCEE-UHFFFAOYSA-N 312.344 3.101 30 40 DGEB CC(=O)c1cccc(OCCCC(=O)N[C@@H](C#N)CC(C)C)c1 69517042 GAENTPYJJJUYIE-MRXNPFEDSA-N 316.401 3.103 30 40 DGEB Cc1ccc(-c2nc(CC(=O)N(C)[C@@H](C)CC#N)cs2)cc1 75582816 MVPMACXBUCPMHM-ZDUSSCGKSA-N 313.426 3.422 30 40 DGEB CC(C)(NCCOc1ccc(CC#N)cc1)c1nccs1 78950057 KJDUXQFKSWUWMO-UHFFFAOYSA-N 301.415 3.113 30 40 DGEB CCCNc1ccc(C#N)cc1NC(=O)CC1CCOCC1 78997227 NXUNRJPNROKBLK-UHFFFAOYSA-N 301.390 3.135 30 40 DGEB N#Cc1ccc(N2CCC(c3c[nH]c4ncccc34)CC2)cn1 91456964 YGAVLQUVLOFIEE-UHFFFAOYSA-N 303.369 3.214 30 40 DGEB C=C(C)CNc1nc(CS(=O)(=O)c2ccccc2)cs1 96409620 KOVDXCHGVOLEFH-UHFFFAOYSA-N 308.428 3.105 30 40 DGEB CC(C)[C@H](Cc1ccccc1)/C(O)=N/S(=O)(=O)CC1CC1 96418165 DGOSTASZTLERFL-HNNXBMFYSA-N 309.431 3.198 30 40 DGEB N#CCc1ccc(NC2CCN(Cc3cccnc3)CC2)cc1 97139335 GRDPSSOXXYJQRM-UHFFFAOYSA-N 306.413 3.224 30 40 DGEB CCCCCCCCNC(=O)CSc1nnc(C)s1 100953431 VKQXHZWTEJMAGL-UHFFFAOYSA-N 301.481 3.415 30 40 DGEB CCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1C#N 225793228 UMORDTFFVMGYQB-QGZVFWFLSA-N 304.390 3.347 30 40 DGEB CCN(CC)c1c(N)cc(C#N)n1Cc1ccccc1Cl 225864186 ZQBWIHPFCSSCAW-UHFFFAOYSA-N 302.809 3.490 30 40 DGEB O=C(/C=C/c1cc2ccccc2[nH]c1=O)c1ccc2c(c1)OCO2 27542573 XAHWYXBRGXOTTQ-FNORWQNLSA-N 319.316 3.153 30 40 DGEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1 12965382 BJTUHSAPYJDEON-NHYWBVRUSA-N 317.458 3.357 30 40 DGEB CC(=O)c1ccc(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 4064582 NWXPYICGTQTGFD-UHFFFAOYSA-N 306.281 3.284 30 40 DGEB N#Cc1cccc(C(=O)n2cccc/c2=N\C2CCCCC2)c1 14903738 NRVCXKMMWDOXQT-DYTRJAOYSA-N 305.381 3.282 30 40 DGEB N#CC1(NC(=O)COc2cc(Cl)ccc2Cl)CCCC1 6850197 VKHOVPCAEJQHLU-UHFFFAOYSA-N 313.184 3.325 30 40 DGEB CCCN(CC#N)C(=O)c1ccc(OCc2ccccc2)nc1 69414229 UIMMEXQIQHTJEZ-UHFFFAOYSA-N 309.369 3.036 30 40 DGEB N#Cc1cccc(C(=O)c2ccc(CN3CCSCC3)cc2)c1 85651235 GTQDDVCJYXWRLY-UHFFFAOYSA-N 322.433 3.338 30 40 DGEB CN(C)C(=O)c1cccc(CCNc2ccc(C#N)cc2F)c1 76063530 NIMMPBHMLAGJMR-UHFFFAOYSA-N 311.360 3.054 30 40 DGEB COc1ccc(CNc2nnc(CC(C)(C)C)o2)cc1C#N 96494346 CIQYHKZSERWEGC-UHFFFAOYSA-N 300.362 3.151 30 40 DGEB O=[N+]([O-])c1ccc(O)c(/C=N/N=C(\S)Cc2ccccc2)c1 13589607 PDTFIAGWAGDHCW-MHWRWJLKSA-N 315.354 3.205 30 40 DGEB C=CCOc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1 2366215 RHHIOGOBSDJXOI-NTCAYCPXSA-N 314.410 3.318 30 40 DGEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2[C@@H]1CC=CCC1 12323233 OTCFMFVWAFQUKJ-QMTHXVAHSA-N 314.389 3.275 30 40 DGEB O=C(NCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 3156657 JGYHLDPCXQPJCA-UHFFFAOYSA-N 303.177 3.136 30 40 DGEB biogenic COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccco1 5559687 KASYXOYJAFJVGI-ZFUTULMCSA-N 301.298 3.020 30 40 DGEB Cc1ccnn1-c1ccc(C(=O)OCc2ccc(C#N)cc2)cc1 6550939 BBWINUDCIAVSAD-UHFFFAOYSA-N 317.348 3.409 30 40 DGEB CC1=C(C(=O)c2ccccc2)[C@@H](c2cc(C)ccc2O)NC(=O)N1 26780271 ZJNRNAAFGLRFRB-QGZVFWFLSA-N 322.364 3.211 30 40 DGEB CC(C)(C)c1ccc([C@H](C#N)NC(=O)C2CCOCC2)cc1 66397341 PDZHIKLBNHZHKP-INIZCTEOSA-N 300.402 3.092 30 40 DGEB COc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1 69569219 ZRTYEORLPFQVQK-UHFFFAOYSA-N 311.341 3.025 30 40 DGEB COc1c(C)cnc(CSc2nnc(C)c(C)c2C#N)c1C 96500555 LJDDBKGSBRYVCY-UHFFFAOYSA-N 314.414 3.278 30 40 DGEB N#Cc1cc(N2CC[C@@](O)(C(F)(F)F)C2)ccc1C(F)(F)F 97379158 VZEKIWFIBRZYCN-NSHDSACASA-N 324.224 3.081 30 40 DGEB CC(C)(C#N)c1ccc(C(=O)N2CCOCC23CCCC3)cc1 375647102 BPNVGJRHCGBIKR-UHFFFAOYSA-N 312.413 3.273 30 40 DGEB C#CCOc1c(Cl)cc(/C=C2\C(=O)ON=C2C)cc1Cl 409085090 YTJOYAKCHDFUBL-YHYXMXQVSA-N 310.136 3.322 30 40 DGEB CC[C@H](CC#N)NC(=O)c1ccc(Nc2nccs2)cc1F 585135372 FVHOCQAXYBOYPE-SNVBAGLBSA-N 318.377 3.448 30 40 DGEB N#Cc1ncccc1N1CC(n2c(C3CC3)nc3ccccc32)C1 1775972745 UFDCZEVODYPDGQ-UHFFFAOYSA-N 315.380 3.242 30 40 DGEB N#Cc1ccccc1Cn1cc(C(F)(F)F)cc(Cl)c1=O 3365780 XLMGJTBNVRJPQO-UHFFFAOYSA-N 312.678 3.440 30 40 DGEB CN1CC[C@@H]2C3=C(CC(C)(C)CC3=O)N(Cc3ccccc3)[C@H]2C1 4273420 FSJFZMHXOCVSDB-WMZOPIPTSA-N 324.468 3.466 30 40 DGEB biogenic COc1cccc(CCC(=O)Nc2cccc(C#N)c2)c1OC 8304273 PAJIFQPNDQXPNR-UHFFFAOYSA-N 310.353 3.147 30 40 DGEB N#Cc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1 20885912 WVVFLKJRWPQJCJ-GOSISDBHSA-N 322.364 3.368 30 40 DGEB N#CC1(N2CCN(C3(C#N)CCCCC3)CC2)CCCCC1 21548893 FFGZNMAPKLAKAS-UHFFFAOYSA-N 300.450 3.057 30 40 DGEB CN(C)[C@@H](CNC(=O)Nc1ccc(C#N)cc1)c1ccsc1 24741473 JMSNIOCEYUHNKU-HNNXBMFYSA-N 314.414 3.044 30 40 DGEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1nc(C2CC2)cs1 30112545 DTEDQACGUKUNMS-JTQLQIEISA-N 313.382 3.298 30 40 DGEB CSCCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 40107894 GOVARGDSWSHISB-UHFFFAOYSA-N 318.320 3.191 30 40 DGEB N#Cc1cccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c1 50027023 XFEVGKGAHCFCKX-GOSISDBHSA-N 319.408 3.409 30 40 DGEB CN(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2C#N)cc1F 58545650 QMTUMARDGLONHP-UHFFFAOYSA-N 314.320 3.284 30 40 DGEB N#Cc1ccc(N[C@H](c2ccc3c(c2)OCCO3)C2CC2)nc1 71819395 RLTNWAKFWZITGA-SFHVURJKSA-N 307.353 3.288 30 40 DGEB Cc1ccc(N(CCC#N)C(=O)c2ccc(C#N)c(C)n2)cc1C 79000268 IXEGPWHGPSIYEI-UHFFFAOYSA-N 318.380 3.439 30 40 DGEB N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1CCCCC[C@H]1CO 79093316 UWIFVLCWLPBMJA-NWDGAFQWSA-N 313.323 3.325 30 40 DGEB N#Cc1ccc(N2CCC(OCc3ccc(F)cc3)CC2)cn1 91668755 XBXGMCAADVFBMQ-UHFFFAOYSA-N 311.360 3.278 30 40 DGEB C=C(Cl)COc1ccc([C@@H](C)NCc2cnn(C)c2)cc1 95967414 VCVYQPCCEMOBRA-CYBMUJFWSA-N 305.809 3.402 30 40 DGEB N#Cc1c[nH]c(C(=O)Nc2cccc(OCc3ccncc3)c2)c1 97212827 DJFWKTJGFUKSAG-UHFFFAOYSA-N 318.336 3.113 30 40 DGEB C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 118929718 KYLCHXHHSBPYCB-QKHQRUOFSA-N 316.441 3.448 30 40 DGEB Oc1cccc(/N=C\c2ccc(N3CCOCC3)c(F)c2)c1 409123117 DWUMHJMJNCRGQS-UNOMPAQXSA-N 300.333 3.119 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)cc1 4713092 ZXDDYQONHUICLQ-KEBDBYFISA-N 319.324 3.498 30 40 DGEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc([N+](=O)[O-])ccc1O 2166194 UFZGUAJIDXQBGP-OVCLIPMQSA-N 301.258 3.268 30 40 DGEB N#C[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(O)c1 61718768 CRVLBOWKXHXSJY-LBPRGKRZSA-N 305.337 3.194 30 40 DGEB C=CCN/C(S)=N/N=C\c1ccc(OCCCC)c(OC)c1 5009746 USCOENYWYXHMPU-PDGQHHTCSA-N 321.446 3.269 30 40 DGEB N#Cc1cccc(C(=O)OCCOc2ccccc2Cl)c1 5012739 RSVKYONWVJTOIZ-UHFFFAOYSA-N 301.729 3.447 30 40 DGEB Cc1ccc([C@@H]2CCN(C(O)=Nc3ccnnc3C)C2)c(C)c1 329928805 YEJDBMCPBAMAIZ-OAHLLOKOSA-N 310.401 3.437 30 40 DGEB Cc1oc(-c2cnn(C)c2)nc1/C(O)=N/[C@@H]1CCCC(F)(F)C1 330186637 JWMBNGJJRGXANX-LLVKDONJSA-N 324.331 3.266 30 40 DGEB N#Cc1cc(Cl)ccc1NC[C@H]1CCC2(CCOCC2)[C@@H]1O 253392992 MILQXOMHSBNIEE-MLGOLLRUSA-N 320.820 3.191 30 40 DGEB CCOC(=O)N1c2ccccc2C(c2ccccc2)=N[C@@H]1C#N 5766562 KZICLYRDGCLCND-INIZCTEOSA-N 305.337 3.350 30 40 DGEB Cc1cccc(NC(=O)CN(C)Cc2ccc(C#N)cc2)c1C 8152901 XDOYYULHZPWGNR-UHFFFAOYSA-N 307.397 3.246 30 40 DGEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccccc1[N+](=O)[O-] 111912418 LKXKTNAYGOKPBW-WBRBSAKNSA-N 322.328 3.236 30 40 DGEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccc(O)cc1O 408976601 BAZGHTVVVWJSKW-UHFFFAOYSA-N 303.321 3.281 30 40 DGEB C=C(C)CN1CCC(N[C@@H](c2nc[nH]n2)C2CCCCC2)CC1 566832760 FJCMKYZBWMOYNN-QGZVFWFLSA-N 317.481 3.056 30 40 DGEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCC 222828585 IQGGXPORKJAHDN-CYBMUJFWSA-N 322.836 3.159 30 40 DGEB C=CCOC[C@@H]1C[C@H]2OCCN(Cc3ccc(C)s3)[C@@H]2C1 96082743 MXUCCCRSUMCQJF-USXIJHARSA-N 307.459 3.239 30 40 DGEB CC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 95671213 LZQJWAHHOLBOEV-UHFFFAOYSA-N 324.089 3.474 30 40 DGEB COc1cccc2c1ccn2C/C(O)=N/c1nc(C(C)C)n[nH]1 95473451 KONAHQSICWKUQY-UHFFFAOYSA-N 313.361 3.180 30 40 DGEB O=C1/C(=C\c2ccco2)SC(=S)N1/N=C/c1ccco1 2769238 PAJCXPDYVFQGFD-HPIZBCMHSA-N 304.352 3.108 30 40 DGEB O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)N1CCCC1 358281 GVSVOKFPCDFANF-NBVRZTHBSA-N 314.410 3.222 30 40 DGEB CC1(C)OC(=O)ON(C(c2ccccc2)c2ccccc2)C1=O 1612737 ZGHUZNHMWHTMNX-UHFFFAOYSA-N 311.337 3.465 30 40 DGEB COc1cc(OC)cc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 3334365 XQSLCBZYJFMEMM-UHFFFAOYSA-N 316.744 3.481 30 40 DGEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 5129730 VPBORPZFUQQATP-FNORWQNLSA-N 311.293 3.262 30 40 DGEB C[C@@](C#N)(NC(=O)CSc1ccc2ccccc2n1)C1CC1 5627264 UGNGQSKNEMFBKL-KRWDZBQOSA-N 311.410 3.135 30 40 DGEB C=CCN(CC=C)Cc1c(C)nc2ccc(N(C)C)cc2c1O 8717514 VQTKPBWCGVECIR-UHFFFAOYSA-N 311.429 3.489 30 40 DGEB N#CCc1ccc(N[C@H](C(=O)NC2CC2)c2ccc(F)cc2)cc1 10172781 FBMYLQJEUFIQCV-SFHVURJKSA-N 323.371 3.324 30 40 DGEB CC(=O)c1sc(N/N=C\c2ccccc2[N+](=O)[O-])nc1C 31854443 UUOCPXPMHHEHPE-AUWJEWJLSA-N 304.331 3.008 30 40 DGEB C=CCSCC(=O)Nc1ccccc1-c1nc(C(C)C)n[nH]1 58247664 HJPFXNKPYVVEDY-UHFFFAOYSA-N 316.430 3.453 30 40 DGEB CC[C@H](Cc1cccc(Br)c1)C(=O)NC[C@@H](C)C#N 71910153 VYSJJIYUPZYPBJ-WCQYABFASA-N 323.234 3.294 30 40 DGEB COc1cccc(N2CC[C@H](CNCc3cccc(C#N)c3)C2)c1 71924592 XDHKLWKJACAHPO-GOSISDBHSA-N 321.424 3.183 30 40 DGEB Cc1ccc(C(=O)Cc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 78546317 DKEQSAWEFUOXIA-UHFFFAOYSA-N 305.293 3.072 30 40 DGEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccsc1)C2 96056886 FUPRJKLIKGQBKZ-DLBZAZTESA-N 307.459 3.322 30 40 DGEB N#Cc1cc(N2CCC[C@@H](n3cncn3)C2)ccc1C(F)(F)F 166477708 YUVKSZIYGFTHIJ-CYBMUJFWSA-N 321.306 3.010 30 40 DGEB Cc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccc(C)cc2)cc1 218480457 TULJCPXNXQPGJJ-BZSNNMDCSA-N 311.406 3.383 30 40 DGEB CS/C(=N/S(=O)(=O)c1ccc(F)cc1)c1ccccc1 12591173 VQEUHLHQZRGYFS-JQIJEIRASA-N 309.387 3.324 30 40 DGEB COc1ccc(OCCCC(=O)Nc2sccc2C#N)cc1 14626629 JKLXOWODSOOZOS-UHFFFAOYSA-N 316.382 3.426 30 40 DGEB CCCCc1nc(NCCN)c(C#N)c2c1CSC(C)(C)C2 22862688 KWRVXQSMJWOJQK-UHFFFAOYSA-N 318.490 3.234 30 40 DGEB N#Cc1nc(COc2ccccc2)oc1NCc1ccncc1 26580393 HSVBELUUDHCXMZ-UHFFFAOYSA-N 306.325 3.132 30 40 DGEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cccc2ccccc12 33689846 BYWHTTVULNGKAV-RGVLZGJSSA-N 322.437 3.414 30 40 DGEB CCN(Cc1ccc(C#N)cc1F)C(=O)c1cc(Cl)ccn1 58166483 WUQALIGDOBCGOI-UHFFFAOYSA-N 317.751 3.408 30 40 DGEB CSCc1nnc(S[C@H](C#N)Cc2ccc(C)cc2)o1 58341299 GHVLKQXIGDIVRK-LBPRGKRZSA-N 305.428 3.468 30 40 DGEB N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1ccccc1 58575587 ZNQDXDRNOWMSCF-UHFFFAOYSA-N 303.369 3.064 30 40 DGEB CCN(CC)Cc1cccc(CNC(=O)C2(C#N)CCCC2)c1 69892456 NLMBTDPGKVJWML-UHFFFAOYSA-N 313.445 3.229 30 40 DGEB Cc1nn(C)c(C)c1[C@@H]1CCCN1CCOc1ccc(C#N)cc1 71876634 QEJVQSJKDGZVJQ-SFHVURJKSA-N 324.428 3.125 30 40 DGEB C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 77293506 MNBSDZVEXCMDRX-DAELLWKTSA-N 312.409 3.002 30 40 DGEB in-vitro CN(C[C@H](O)c1ccc(F)cc1)c1c(F)cc(C#N)cc1F 78650404 NGQHZMZJHNEFDY-HNNXBMFYSA-N 306.287 3.145 30 40 DGEB COc1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 100965087 CAMKXDXQEMZMQQ-QWNLACKOSA-N 303.387 3.292 30 40 DGEB CC(C)(C)OC(=O)N[C@H]1CCCN(c2cccc(C#N)c2)C1 228911157 GUGYNLAXZYFMOG-AWEZNQCLSA-N 301.390 3.052 30 40 DGEB C=CCOC[C@@H]1C[C@@H]2OCCN(Cc3ccc(F)cc3)[C@H]2C1 253371525 BOJGAKMHKLZJOQ-SZMVWBNQSA-N 305.393 3.008 30 40 DGEB Cc1cc(NC(=O)c2cc(C#N)ccc2F)n(C(C)(C)C)n1 585101692 ZCMUQVWXYWSJHQ-UHFFFAOYSA-N 300.337 3.210 30 40 DGEB COCC/N=C(/S)NN=C1CCC(c2ccccc2)CC1 13684625 DDXOULSPHPNOTE-UHFFFAOYSA-N 305.447 3.222 30 40 DGEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1 58357405 MNGTVWSJAYTTLR-DHZHZOJOSA-N 319.357 3.093 30 40 DGEB CC(C)(C)[C@H](NS(=O)(=O)CCCC#N)c1cccc(F)c1 79020348 CNXZACSYUZFHQS-CQSZACIVSA-N 312.410 3.136 30 40 DGEB CCOc1ncc(C(=O)N(CC#N)c2ccccc2)cc1Cl 84802862 CCOYMXXBXBHQBM-UHFFFAOYSA-N 315.760 3.304 30 40 DGEB CCc1cc(C#N)c(NC(=O)c2csc([N+](=O)[O-])c2)s1 79263958 FJNLDICADUJORR-UHFFFAOYSA-N 307.356 3.404 30 40 DGEB CC(C)c1nc(C#N)c(NC[C@@H](c2cccs2)N(C)C)o1 27793396 OLTYSIXCPUWEJB-LBPRGKRZSA-N 304.419 3.446 30 40 DGEB C/C(=N\c1ccccc1)C1=C(O)[C@@H](Cc2ccccc2)NC1=O 100061729 IHXKJZIDPGITHW-RBYWHNRPSA-N 306.365 3.332 30 40 DGEB C=CCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccs1 4802304 DENNSFYXNIEZBU-PDICVPPASA-N 312.485 3.302 30 40 DGEB CCn1nc(C)cc1C(=O)N(CCC#N)c1ccc(C)c(C)c1 71900172 DOHSVFYHTJRIIB-UHFFFAOYSA-N 310.401 3.389 30 40 DGEB Cc1cc(C)n(Cc2cccc(C(=O)N[C@H](C#N)CC(C)C)c2)n1 69569820 ALHXLNRVZYVWHV-SFHVURJKSA-N 324.428 3.216 30 40 DGEB CC(C)(C)OC(=O)N1CCC[C@@H]1CSc1ncccc1C#N 85333689 RLUUEXLVXGXIAL-CYBMUJFWSA-N 319.430 3.445 30 40 DGEB CCn1cnnc1[C@H]1CCCN(c2ccc(Cl)cc2C#N)C1 91627442 XPMMOTJLLQBBIF-LBPRGKRZSA-N 315.808 3.207 30 40 DGEB CC(C)[C@H]1CN(C(=O)c2cccc(C#CCO)c2)c2ccccc21 585129759 VBWPFWHWKGIKOK-LJQANCHMSA-N 319.404 3.430 30 40 DGEB COC[C@@H](C)/N=C(/N)SCc1c(Cl)ccc2cccnc12 55062112 FFWWLNZBLOXNLE-SNVBAGLBSA-N 323.849 3.471 30 40 DGEB COc1ccc(/C=N/OC(=S)NC2CCCCC2)cc1OC 6411666 LIFSYCZBLWANGL-GZTJUZNOSA-N 322.430 3.262 30 40 DGEB CCNC(=S)N/N=C/c1cc(C)n(-c2cccc(F)c2)c1C 6418232 BVSDDDAGKJOKDX-VXLYETTFSA-N 318.421 3.051 30 40 DGEB CCCCCCC[C@@H]1CC2=CC(=O)C(C(=O)O)=C(O)C2=CO1 14276778 PHKVCHUVTDZCMQ-GFCCVEGCSA-N 306.358 3.426 30 40 DGEB biogenic,in-vitro C=CCn1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccccc1 6790467 HQWAXJCLXQFGPB-UHFFFAOYSA-N 324.409 3.434 30 40 DGEB O=C1C=C/C(=N\c2ccc(O)c3ncccc23)c2cccnc21 1462746 BKMFKTWEULWQIS-KGENOOAVSA-N 301.305 3.209 30 40 DGEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc2ccc(=O)oc2c1 2625295 SQDIDYUVGVFHKX-UHFFFAOYSA-N 308.249 3.365 30 40 DGEB C#CC(CC)(CC)NC(=O)c1cc(Cl)c(OC)c(OC)c1 32994421 INXNXUFIZUUMKU-UHFFFAOYSA-N 309.793 3.279 30 40 DGEB CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 44842578 AXQWCJHRLNERTJ-CMDGGOBGSA-N 324.336 3.182 30 40 DGEB CCc1ccc(OC/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cc1 53524701 JNTHRJGIGBDOAF-UHFFFAOYSA-N 323.356 3.096 30 40 DGEB C[C@H]1COC2(CCN(Cc3ccccc3C(C)(C)C#N)CC2)O1 89941321 NRKIJDICGRWOQW-HNNXBMFYSA-N 314.429 3.215 30 40 DGEB Cc1cc(C)c(C#N)c(NCCCN2CCc3ccccc3C2)n1 97220630 ZPLWBIAAQXOGGR-UHFFFAOYSA-N 320.440 3.430 30 40 DGEB CCSc1cc(C(=O)[C@H](C#N)c2nc(C)cs2)ccn1 97374899 QRNNMITVONIIHY-NSHDSACASA-N 303.412 3.449 30 40 DGEB CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/n3cnnc3)cc21 208463537 GRRITFNYNQVHSC-DNTJNYDQSA-N 315.808 3.445 30 40 DGEB N#Cc1ccnc(N2CCC(OCCc3ccccc3)CC2)c1 330032341 LZWBNJUHTCKLHY-UHFFFAOYSA-N 307.397 3.181 30 40 DGEB N#Cc1ccc(N2CCN(c3cccc4sccc34)CC2)nc1 2298067715 UWKZVNFJYCNYNT-UHFFFAOYSA-N 320.421 3.495 30 40 DGEB COC(=O)c1cccc(NC(=S)Nc2ccccc2C#N)c1 37298 HXFMJAQBNAKGKS-UHFFFAOYSA-N 311.366 3.154 30 40 DGEB C(#Cc1ccccc1)CN1CCN(C/C=C/c2ccccc2)CC1 19363072 TXPQTYVWQWGYCL-NTUHNPAUSA-N 316.448 3.369 30 40 DGEB C[C@@H]1CCC[C@@H](C)N1CC#CCN1C(=O)CCc2ccccc21 67319197 FUZKCGHDPOFQKV-IAGOWNOFSA-N 310.441 3.232 30 40 DGEB COCCn1nc(C)c(CNc2ccc(Cl)cc2C#N)c1C 69893533 ZZPNYNIPKJLWFN-UHFFFAOYSA-N 318.808 3.284 30 40 DGEB CN1CCN(C(=O)C2(C#N)CCCC2)c2cc(Cl)ccc21 78971657 BIQRKSHIQRESTH-UHFFFAOYSA-N 303.793 3.207 30 40 DGEB Cc1nc([C@H]2CCCN2c2nc(C(F)(F)F)ccc2C#N)no1 84281073 PMMNTMOUIRUCBB-SNVBAGLBSA-N 323.278 3.005 30 40 DGEB N#Cc1ccsc1C(=O)N(CCC(F)(F)F)CC1CC1 84618131 PKIYBKSRONPPHM-UHFFFAOYSA-N 302.321 3.424 30 40 DGEB CC(C)(C)C[C@@H](NC(=O)N1CCC(C#N)CC1)C(F)(F)F 96497076 GKNYCZMDRNDOPN-LLVKDONJSA-N 305.344 3.299 30 40 DGEB C=CCN(c1cccc(F)c1)S(=O)(=O)c1ccc(F)cc1 224915843 RVCMUVWQCFERTF-UHFFFAOYSA-N 309.337 3.346 30 40 DGEB OC(=Nc1ncn(C2CCCCC2)n1)[C@@H]1CCc2cccnc21 329213107 IWGPZVSZHZVFFK-CQSZACIVSA-N 311.389 3.496 30 40 DGEB N#Cc1ccc(CCC(=O)NCc2cncc(C3CC3)c2)cc1 575606054 JKLUOHYHABDVQP-UHFFFAOYSA-N 305.381 3.080 30 40 DGEB C[C@H](C(=O)Nc1ccc(CC#N)cc1)N1CCc2ccccc2C1 25410375 BIVUSGNIUAJNQH-OAHLLOKOSA-N 319.408 3.138 30 40 DGEB C=CCN(CCc1ccccc1)C(=O)NCc1csc(C)n1 58264413 QLJMGNFXIXZAOI-UHFFFAOYSA-N 315.442 3.392 30 40 DGEB N#Cc1c(Cl)nsc1NCc1ccc2c(c1)OCCO2 44974491 PLHMXNFFJCGIEU-UHFFFAOYSA-N 307.762 3.051 30 40 DGEB COc1cccc(-n2c(SCC#N)nc3ccccc3c2=O)c1 3572661 QILAZGGYALSOSM-UHFFFAOYSA-N 323.377 3.010 30 40 DGEB CC(=O)Nc1ccc(/C=C2/COc3c(F)cccc3C2=O)cc1 96313717 DYKJJJRXCGVVFR-LCYFTJDESA-N 311.312 3.443 30 40 DGEB C=CCOc1ccc(Br)cc1/C=C1/N=C(C)OC1=O 408809035 GJFUVQRJQJWGDJ-XYOKQWHBSA-N 322.158 3.330 30 40 DGEB CN(Cc1ccccc1)c1nn(-c2cccc(Cl)c2)nc1C#N 256045774 AYDKAAJKKJXJJE-UHFFFAOYSA-N 323.787 3.429 30 40 DGEB C=C(Br)CNC(=O)[C@@H]1C[C@@H]1c1ccc(C)s1 84205366 XBHPXQUFEGEYSZ-VHSXEESVSA-N 300.221 3.185 30 40 DGEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccccc2Cl)CC1 5799723 DVNIJBYEEQFPIB-KLKZIWFGSA-N 319.836 3.091 30 40 DGEB C=CCNC(=S)N/N=C\c1nccc(-c2ccccc2)c1C 17062169 VVVZAAGTQZTHQB-NDENLUEZSA-N 310.426 3.041 30 40 DGEB CC(=O)c1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)cc1 100005537 HJASJUBTOOYZRO-LVZFUZTISA-N 320.352 3.080 30 40 DGEB N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(N)=O 586993 UNOCICUCCWDYNS-UHFFFAOYSA-N 309.394 3.075 30 40 DGEB CCC[C@H](C)OS(=O)(=O)c1ccc(Br)cc1 5785589 PMEUXPNYQIIORG-VIFPVBQESA-N 307.209 3.343 30 40 DGEB N#Cc1cccc(-c2nc3cnccn3c2NCc2ccco2)c1 13564798 PQXRGMJDYJVNSU-UHFFFAOYSA-N 315.336 3.473 30 40 DGEB CCCCOc1ccc(/C=N/N(CCC#N)C(=N)S)cc1 13655927 SOHDAXDHKJMWRH-LDADJPATSA-N 304.419 3.280 30 40 DGEB COc1ccc(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 14328427 ZSFPFZGCRMJDFB-UHFFFAOYSA-N 321.380 3.061 30 40 DGEB CC(/C=C\c1ccc(N(C)C)cc1)=N\NC(=S)NCC(C)C 17314198 MTQDXMTUELVTJC-OSCPKGOJSA-N 318.490 3.262 30 40 DGEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cccc(C(=O)O)c1 33291506 NNVAOVDCHOUXNN-UVTDQMKNSA-N 324.361 3.276 30 40 DGEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Cl)c1 40284382 XLSYNTLMBHLARB-INIZCTEOSA-N 324.771 3.430 30 40 DGEB COCc1c(C(=O)N(C)C[C@H](C)C#N)sc2cccc(F)c12 65519362 QZFUYBFBKVLXDS-SNVBAGLBSA-N 320.389 3.418 30 40 DGEB C[C@H]1CCC[C@H](C)N1CC#CCN1C(=O)CCc2ccccc21 67319194 FUZKCGHDPOFQKV-IRXDYDNUSA-N 310.441 3.232 30 40 DGEB C[C@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1cccc(F)c1C#N 75140117 MWTRZQPDQLFVPO-KSSFIOAISA-N 324.403 3.415 30 40 DGEB CC(C)CCS(=O)(=O)/N=C(\O)C1(c2ccccc2F)CC1 96413648 XPJVKUWEEUMSQB-UHFFFAOYSA-N 313.394 3.190 30 40 DGEB COC(=O)c1ccc(/N=N\N(C)COc2ccc(C#N)cc2)cc1 104307315 CYMNQFNTWQBCCZ-VXPUYCOJSA-N 324.340 3.312 30 40 DGEB C[C@H]1CCC[C@@H](C)N1C(=O)c1ccn(-c2cccc(C#N)c2)n1 282651876 PJDXLOGRVYXMNM-OKILXGFUSA-N 308.385 3.147 30 40 DGEB C=CCc1cc(/C=N/c2ccco2)cc(OC)c1OCC(=O)O 408844225 HIUCQLUKCDNJGC-VCHYOVAHSA-N 315.325 3.231 30 40 DGEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2O)cccc1[N+](=O)[O-] 3150717 XIPYVNWKLXTFRW-OVCLIPMQSA-N 301.258 3.268 30 40 DGEB C[C@H](NC[C@@H]1CC(=O)Nc2ccccc21)c1cccc(C#N)c1 97034621 LXSKBDCZOKHPTD-BBRMVZONSA-N 305.381 3.335 30 40 DGEB CC(C)/N=c1\sc(-c2ccccc2)c(C#N)c(=O)n1C(C)C 104202002 VIAHYDZVPIIMSJ-ZPHPHTNESA-N 313.426 3.338 30 40 DGEB COC(=O)/C(OC1=CC(=O)C[C@@H](c2cccs2)C1)=C(/C)O 112108170 DXZVDPQCERKQRZ-GMROUXNLSA-N 308.355 3.058 30 40 DGEB COc1ccc(OC)c(C[C@@H](C#N)C(=O)Nc2ccc(C)cc2)c1 57525243 BFRXETCMBAQHFZ-HNNXBMFYSA-N 324.380 3.333 30 40 DGEB Cn1cccc1C1=NN/C(=N\c2ccc(Cl)cc2)SC1 23622527 MGTORENFRKDUDT-UHFFFAOYSA-N 304.806 3.407 30 40 DGEB C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc(F)c(F)c1 13003407 NRDURUXJDUMQSP-JTQLQIEISA-N 302.280 3.242 30 40 DGEB Cc1sc2ncnc(N/N=C/c3ccc(O)cc3O)c2c1C 6507655 CEOJMPPLBDAZNL-NGYBGAFCSA-N 314.370 3.165 30 40 DGEB CN(C)[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)Cc1ccccc1 95972539 VMFJYZKYTWTFBA-QGZVFWFLSA-N 324.384 3.051 30 40 DGEB COc1ccc(NC(=S)c2c(N)c(C#N)c3ccccn23)cc1 28047678 LFRNVLVSTIVSAI-UHFFFAOYSA-N 322.393 3.189 30 40 DGEB CCCCn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870146 JPVWKMNPVRJZLE-UHFFFAOYSA-N 323.444 3.069 30 40 DGEB Cc1c(C(=O)N[C@H]2c3ccccc3CC[C@@H]2C)cnn1CCC#N 585131500 XMJDWUICGUDMDF-SCLBCKFNSA-N 322.412 3.159 30 40 DGEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\NC(=S)Nc1ccccc1 16102443 IIKJQZIAWLRDMS-GOSARRMJSA-N 315.442 3.354 30 40 DGEB N#Cc1cccc(CNCc2ccccc2Cn2ccnc2)c1 30651631 RCIZBJSJBSWAPF-UHFFFAOYSA-N 302.381 3.093 30 40 DGEB Cc1ccc(OCC(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)cc1 103504072 JIVBMQBSOSDGDD-KRWDZBQOSA-N 322.364 3.030 30 40 DGEB CC1CCC(=NNS(=O)(=O)c2ccc(Cl)cc2)CC1 374154 USPSQHLNKKHMCA-UHFFFAOYSA-N 300.811 3.184 30 40 DGEB CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC)cc1 1740171 SBRVIRYLZIPPAI-DEDYPNTBSA-N 321.380 3.240 30 40 DGEB C/C(=N\NC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1 17128176 VJEYGFIUNKNUPI-CPNJWEJPSA-N 316.474 3.111 30 40 DGEB COc1ccc(C(=O)/C=C/NC2CC(C)(C)NC(C)(C)C2)cc1 18042434 ZSBWMHREZSOVRB-ZHACJKMWSA-N 316.445 3.290 30 40 DGEB Cc1ccccc1CN1CCN(c2oc(C3CC3)nc2C#N)CC1 29227420 RUGSELYHHBYEFD-UHFFFAOYSA-N 322.412 3.054 30 40 DGEB CCSc1cc(C(=O)N(CCC#N)Cc2ccco2)ccn1 65626585 WGXWVBUHPPXRNA-UHFFFAOYSA-N 315.398 3.343 30 40 DGEB CC(C)(C)OC(=O)N1CCC(NCc2cccc(C#N)c2)CC1 67801096 LBQSJYVOAKLKQC-UHFFFAOYSA-N 315.417 3.047 30 40 DGEB N#CCCn1ncc2c(N3CCC[C@H]3c3ccccc3)ncnc21 97199995 ROOHAEGUEMTNQZ-INIZCTEOSA-N 318.384 3.081 30 40 DGEB CC1(C)[C@]2(C(=O)NCCc3ccccc3)CC[C@]1(C)/C(=N/O)C2 100867665 KQWQDXWTTJWMPS-RLPGOOFBSA-N 314.429 3.392 30 40 DGEB CC1(C)CC(=O)C(=C/C=C/C2C(=O)CC(C)(C)CC2=O)C(=O)C1 103458534 BHBQRXRJIHAITN-AATRIKPKSA-N 316.397 3.002 30 40 DGEB CCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C#N 225808600 ROGOGQWWKCXHRV-UGSOOPFHSA-N 316.401 3.491 30 40 DGEB CCNC(=NCc1sc(-c2ccccc2)nc1C)NCC 252484471 FXJHSPJDNVZZKH-UHFFFAOYSA-N 302.447 3.194 30 40 DGEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(C)=O 4257077 GOWKHZOCRPZFKY-UHFFFAOYSA-N 322.316 3.083 30 40 DGEB N#Cc1ccc(COC(=O)COc2ccc(Cl)cc2)cc1 3242775 MNQWXVSTHPREEQ-UHFFFAOYSA-N 301.729 3.334 30 40 DGEB CCCCOc1cc(Br)c(/C=N/O)cc1OC 2102046 ZTROBTMUOJNUOW-RIYZIHGNSA-N 302.168 3.445 30 40 DGEB N#Cc1ccccc1OCC(=O)Nc1nc2ccccc2s1 2653133 ZFAJKLIKDLIIJR-UHFFFAOYSA-N 309.350 3.185 30 40 DGEB CCOc1ncccc1C(=O)Nc1ccc(C#N)c(Cl)c1 3332425 CCZREHKCMIJUPZ-UHFFFAOYSA-N 301.733 3.258 30 40 DGEB N#Cc1ccccc1N/C=C\c1nnnn1-c1ccc(Cl)cc1 100662192 RIASBFADDXAFFC-KTKRTIGZSA-N 322.759 3.270 30 40 DGEB Cc1ccccc1-n1ncc(C(=O)[C@H](C#N)c2ccccn2)c1C 49457987 ONNFWURHKYZVKG-OAHLLOKOSA-N 316.364 3.374 30 40 DGEB C[C@H](C#N)OC(=O)CCNc1ncc(C(F)(F)F)cc1Cl 71921964 ZLAVZUMYKFNMTG-SSDOTTSWSA-N 321.686 3.011 30 40 DGEB C=C(C)CN(CC)C(=O)N[C@H]1CCO[C@H]1c1ccc(F)c(F)c1 95987646 KLWSXVXNHCZEPJ-HOTGVXAUSA-N 324.371 3.402 30 40 DGEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3c(c2)OCCO3)c1O 35189308 DJLDVGXNCRIAHI-RQZCQDPDSA-N 314.297 3.131 30 40 DGEB CCn1ccnc1[C@H]1CCCCN1C(=O)Cc1ccc(C#N)cc1 281300534 ASYPYGKMFNQGRK-QGZVFWFLSA-N 322.412 3.071 30 40 DGEB C#C[C@H]1CN(Cc2ccccc2)C[C@H](C#C)N1Cc1ccccc1 19690816 ZTFOEIQRDUQSCM-VXKWHMMOSA-N 314.432 3.008 30 40 DGEB COCCCNc1oc(/C=C/c2ccccc2OC)nc1C#N 8378598 VKAGNQJTBCZOHW-CMDGGOBGSA-N 313.357 3.174 30 40 DGEB N#Cc1cccnc1NCc1ccc(NC(=O)c2ccco2)cc1 22978058 SNKCGBVFRCEHKB-UHFFFAOYSA-N 318.336 3.411 30 40 DGEB CSc1nsc(N/N=C/c2ccc([N+](=O)[O-])cc2)c1C#N 4491442 FNEBIYDZOKBWIX-VGOFMYFVSA-N 319.371 3.091 30 40 DGEB C=CCn1c([C@H](C)NC(=O)c2cccc(Cl)c2)n[nH]c1=S 5912059 NEVKZHZTWQAPHT-VIFPVBQESA-N 322.821 3.271 30 40 DGEB CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 6257149 VATPVZNYYXYYPL-KRWDZBQOSA-N 308.385 3.424 30 40 DGEB COc1ccc(CN(C(=O)c2cccc(C#N)c2)C2CC2)cc1 8164353 FQOXXRYUFICMIW-UHFFFAOYSA-N 306.365 3.372 30 40 DGEB N#Cc1ccsc1NC(=O)c1cc(Cl)c2c(c1)OCO2 9460195 MUQIUURRAWOOQY-UHFFFAOYSA-N 306.730 3.254 30 40 DGEB Cc1ccc(/C=C/C(=O)C(C)(C)CN(C)CCN(C)C)cc1 19364933 QRGLURZOULPHCC-VAWYXSNFSA-N 302.462 3.097 30 40 DGEB COC(=O)CCCCCCC1=C[C@H](O[C@@H]2CCCCO2)CC1=O 39424816 RMSROFOPTSOXCN-MAUKXSAKSA-N 324.417 3.311 30 40 DGEB C=CCNC(=O)NCc1ccc(Cn2cnc3ccccc32)cc1 64240697 NNMYNWKSMBOACE-UHFFFAOYSA-N 320.396 3.070 30 40 DGEB N#Cc1ccc(NCc2ccc(N3CCCC3)nc2)c([N+](=O)[O-])c1 74271458 LJENPQBYZMFPHZ-UHFFFAOYSA-N 323.356 3.074 30 40 DGEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cccs1)C2 96056882 ITEMVUHEZLHWGI-DLBZAZTESA-N 307.459 3.322 30 40 DGEB N#CCOc1cccc(/C=C2\N=C(c3ccccc3F)OC2=O)c1 96307383 KQPUTWSJXMGEIU-WJDWOHSUSA-N 322.295 3.073 30 40 DGEB O=C1/C(=C\c2cccc3c2OCCCO3)Cc2c1ccc(O)c2O 584908300 VYXDMPXKAOGMBC-XFXZXTDPSA-N 324.332 3.082 30 40 DGEB C#CCCCC(=O)N1CCCC[C@@H]1CCC(=O)OC(C)(C)C 585087306 RSFLXYPYEYHEGI-OAHLLOKOSA-N 307.434 3.293 30 40 DGEB Clc1ccc(N/N=C/c2ccccc2Br)nn1 4979687 SRKPTKRXAGMOMP-VGOFMYFVSA-N 311.570 3.339 30 40 DGEB N#Cc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1 5129655 NSHHMHHBEFAHRZ-BJMVGYQFSA-N 318.376 3.291 30 40 DGEB C/N=C1/S/C(=C/c2cccc(OC)c2OC(C)C)C(=O)N1C 5463263 NRCVZKKFXOHMEU-YDNXFKBOSA-N 320.414 3.014 30 40 DGEB N#C[C@@H]1C(=O)S[C@@H]2c3ccccc3C(=O)c3ccccc3[C@H]21 5941132 IFEOEMPZFQACHC-YQQAZPJKSA-N 305.358 3.469 30 40 DGEB C=CCO[C@@H]1Oc2ccccc2C(=O)/C1=C/Nc1ccccc1O 6416777 YWOZZOMLBRTDAP-LUQQZNFBSA-N 323.348 3.492 30 40 DGEB CCOC(=O)Cc1csc(N/N=C\c2ccc(CC)cc2)n1 31850131 AWNYGMFJGAOODP-YVLHZVERSA-N 317.414 3.257 30 40 DGEB Cc1ccccc1-n1ncc(C(=O)[C@@H](C#N)c2ccccn2)c1C 49457985 ONNFWURHKYZVKG-HNNXBMFYSA-N 316.364 3.374 30 40 DGEB CCN(C[C@H](C)C#N)C(=O)c1ccc(OC(C)C)c(OC)c1 56409064 VZLVCLMDCZGYIE-CYBMUJFWSA-N 304.390 3.104 30 40 DGEB C#CCOc1ccc(CCNC(=O)c2ccc(C)c(F)c2)cc1 58014606 JSTBEMHCELZLIR-UHFFFAOYSA-N 311.356 3.119 30 40 DGEB CS(=O)(=O)Nc1cccc(C(=O)/C=C/c2cccc(F)c2)c1 65565358 RTCNOLCLIKCYPM-CMDGGOBGSA-N 319.357 3.093 30 40 DGEB CS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 70030113 HDXMSXHYBPLBLF-JGVFFNPUSA-N 308.186 3.013 30 40 DGEB CC1(C)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 73435416 ZKOJUMTYSLMBJZ-UHFFFAOYSA-N 319.364 3.056 30 40 DGEB COC(=O)[C@@H](NCc1cc2ccccc2[nH]1)c1cccc(C#N)c1 83030976 VXBMGGJSZPYUGV-SFHVURJKSA-N 319.364 3.043 30 40 DGEB CCOC(=O)/C(=N/O)C1=N[C@]2(C)CCCC[C@@H]2c2ccccc21 141474 BFADVJOJDVBMSX-PIRJUPAGSA-N 314.385 3.299 30 40 DGEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 1427431 LISDJFGTPKQELX-LBPRGKRZSA-N 315.325 3.269 30 40 DGEB O=C(C[n+]1ccccc1Cl)c1ccc(Br)cc1 1664818 LTLZLYBVHHUVAR-UHFFFAOYSA-N 311.586 3.273 30 40 DGEB CN1C(=O)N[C@@H](c2cccc(F)c2)C2=C1CC(C)(C)CC2=O 2481374 BYRMZCYXWCHGGB-HNNXBMFYSA-N 302.349 3.165 30 40 DGEB CCc1c(C)sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C#N 2748375 LQBNODLGZKGBHW-NWDGAFQWSA-N 318.398 3.096 30 40 DGEB COc1cc(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1O 3900553 QGRJFSLXRCKTGZ-LZYBPNLTSA-N 321.720 3.408 30 40 DGEB C=CCn1c(S[C@@H](C)C#N)nnc1-c1ccc(OC)cc1 6945796 IITPRIPIKLJBQZ-NSHDSACASA-N 300.387 3.144 30 40 DGEB O=[N+]([O-])c1ccc(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1 36507574 VCXCNOFLXXFITD-HOKSHQMQSA-N 301.390 3.278 30 40 DGEB C=CCN(C(=O)COC(=O)c1ccc(C)cc1)c1ccccc1 61265671 HXHPLMGJDDIOGN-UHFFFAOYSA-N 309.365 3.371 30 40 DGEB Cc1cc(C)n(Cc2cccc(C(=O)N[C@@H](C#N)CC(C)C)c2)n1 69569822 ALHXLNRVZYVWHV-GOSISDBHSA-N 324.428 3.216 30 40 DGEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1C[C@H]2CCC[C@H]2C1 84008252 XRBWGLATPITOMH-OKILXGFUSA-N 309.369 3.123 30 40 DGEB N#Cc1c(O)sc2c(O)cc(Nc3ccc(F)cc3)nc12 101302706 CIRHRINPGKDVKO-UHFFFAOYSA-N 301.302 3.462 30 40 DGEB C[C@H]1S/C(=N\N=C\c2ccco2)N(Cc2ccccc2)C1=O 2321881 MTQSZXLIZBMEJW-GAXXODKWSA-N 313.382 3.134 30 40 DGEB CCc1ccc(OCC(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1 3263830 PJBWJSSFJVHFCU-OAHLLOKOSA-N 319.364 3.381 30 40 DGEB C=CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21 5235814 UEJAWUIDJLEFKX-UHFFFAOYSA-N 309.369 3.178 30 40 DGEB CCNC(=S)N/N=C/c1cn([C@H](C)CC)c2ccccc12 6224289 NCNDQKHVDSOVES-SGEFVQMOSA-N 302.447 3.430 30 40 DGEB N#C[C@H](C(=O)c1cc(=O)c2cc(Cl)ccc2o1)c1ccccn1 12559986 SSEAELHQOBDILE-LBPRGKRZSA-N 324.723 3.331 30 40 DGEB C[C@]12C[C@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CCC2=O 17303423 RDZRMCWJXAYYAO-FEJCRTRBSA-N 300.398 3.219 30 40 DGEB CC(=O)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)cc1 39557342 OTDYGJIWNZNURM-OTGIAGGSSA-N 311.337 3.492 30 40 DGEB CCN(C(=O)Cc1c(C)noc1C)[C@H](C)c1ccc(C#N)cc1 45499963 AUEJDKSHQCECMK-CYBMUJFWSA-N 311.385 3.315 30 40 DGEB C=CCOc1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1 52411078 CMRCWKVDLYSJDC-QGZVFWFLSA-N 311.337 3.030 30 40 DGEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1c1cccn1C 72314794 VWNCFFXVDOVAPS-KBXCAEBGSA-N 323.396 3.028 30 40 DGEB CN1CC[C@@H](Nc2ncccc2C#N)[C@H]1c1ccc(F)c(F)c1 108365272 SZEADQNAHUXGNQ-HZPDHXFCSA-N 314.339 3.089 30 40 DGEB C[C@H](C#N)CSc1ccccc1NC(=O)Nc1ccn(C)n1 159972098 KMJNTAJRQYTWMO-LLVKDONJSA-N 315.402 3.316 30 40 DGEB COc1cc(C(=O)/C=C/c2cn(C)nc2C2CCCCC2)on1 585136120 REBFYCMDONGZJX-CMDGGOBGSA-N 315.373 3.361 30 40 DGEB C=CCO[C@@H]1CCN(C(=O)C2CC(C)C2)[C@H]1Cc1ccccc1 1565550539 BJBMQWPQVGDCRU-SOTJZCEJSA-N 313.441 3.447 30 40 DGEB COc1cccc(/C=N/n2cnnc2SCc2ccccc2)c1 147630 NGSSGVWINFTZSL-YBFXNURJSA-N 324.409 3.461 30 40 DGEB C=CCn1c(N)c(C(=O)OC(C)(C)C)c2nc3ccccc3nc21 521186 TVEBYNNKONSBSC-UHFFFAOYSA-N 324.384 3.308 30 40 DGEB CCc1cccc(C)c1-n1c(C)cc(/C=N/n2cnnc2)c1C 5569411 DGNRFVPPQBQGDA-UFFVCSGVSA-N 307.401 3.439 30 40 DGEB CN(Cc1ccsc1)C(=O)COc1ccc(C#N)cc1Cl 7857398 UMJNBIZRQHZKFF-UHFFFAOYSA-N 320.801 3.311 30 40 DGEB COc1cc(/C=C/C(=O)c2ccccc2F)cc([N+](=O)[O-])c1O 34860443 ICPOWOYYVANASZ-VOTSOKGWSA-N 317.272 3.344 30 40 DGEB Cc1cc(C)nc(N/N=C\c2ccc(Br)s2)n1 38364931 LLUFIYQFXRKXAR-MLPAPPSSSA-N 311.208 3.363 30 40 DGEB CN(C)C(=O)c1cc(NCc2cc(C#N)ccc2F)ccc1F 84495219 KFBHDTJZGKWQDH-UHFFFAOYSA-N 315.323 3.150 30 40 DGEB C#CCN1CCC(C(=O)N2[C@@H](C)[C@@H](c3ccccc3)C[C@H]2C)CC1 96423454 JBXSNUZRMWUHFQ-UWVAXJGDSA-N 324.468 3.125 30 40 DGEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(N(C)C)cc1)CO2 96993437 ATKBXIXGDAGEGJ-UVTDQMKNSA-N 309.365 3.420 30 40 DGEB Cc1c(/N=C\c2ccccc2F)c(=O)n(-c2ccccc2)n1C 100522139 WLRVCWPNIXYXEH-NDENLUEZSA-N 309.344 3.374 30 40 DGEB O=[N+]([O-])c1cccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1 1718068 RQZAENCTGVKDBU-OQLLNIDSSA-N 301.258 3.054 30 40 DGEB CCc1nnc(S)n1/N=C/c1c(OC)ccc2ccccc12 5547802 JFLSYZVLWGZPOZ-LICLKQGHSA-N 312.398 3.173 30 40 DGEB N#Cc1ccc(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 7658220 AFASBUMYEDNTGI-UHFFFAOYSA-N 302.673 3.339 30 40 DGEB CN(C)Cc1c(O)ccc2c1O/C(=C\c1cccs1)C2=O 20533441 YVHOBXVKWCUWAD-ZSOIEALJSA-N 301.367 3.132 30 40 DGEB N#C[C@H](c1ccccc1)N1CCN([C@@H](C#N)c2ccccc2)CC1 23471718 BQMAPKIOAZYROR-BGYRXZFFSA-N 316.408 3.134 30 40 DGEB Cc1cc(F)cc2c(NC[C@@H](O)c3ccco3)c(C#N)cnc12 76041912 FBARDVQVWCOIFT-CQSZACIVSA-N 311.316 3.293 30 40 DGEB C[C@H]1CCN(S(=O)(=O)CCCCC#N)[C@@H]1c1cccc(F)c1 80783969 IJIVXDSDVQTYKF-BBRMVZONSA-N 324.421 3.232 30 40 DGEB N#Cc1cccnc1Oc1ccc(Br)cc1[N+](=O)[O-] 88086405 IPGASEZZECJZOB-UHFFFAOYSA-N 320.102 3.416 30 40 DGEB N#CC1(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CCC1 91153426 ZGQYMVZNMRGLNP-KGLIPLIRSA-N 322.767 3.119 30 40 DGEB O=C1Nc2ccc(C(F)(F)F)cc2/C1=N/Nc1ccccc1 223745706 AZWOZNHKAXUULO-UHFFFAOYSA-N 305.259 3.474 30 40 DGEB CO/N=C(\C)c1ccc(OCc2noc(C3CC3)n2)c(C)c1 585079731 MJLWHAIRQBZOAS-WOJGMQOQSA-N 301.346 3.205 30 40 DGEB