smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1nc(C(=O)N[C@](C)(C#N)CCc2ccccc2)ccc1C#N 78914561 JSKKOUCNKBGEJO-IBGZPJMESA-N 318.380 2.907 30 40 DFEB O=C(OCC#CC#CCOC(=O)c1ccccc1)c1ccccc1 1583103 JCZJRGIBGWSWTP-UHFFFAOYSA-N 318.328 2.707 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)C[C@@H]3C=CCC3)CC2)c(F)c1 58405089 MRJGPIHGEDUBFV-CQSZACIVSA-N 313.376 2.702 30 40 DFEB N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1cccnc1 13865146 KFUNOWFXBCSIGI-BQYQJAHWSA-N 301.733 2.612 30 40 DFEB O=C1/C(=C/c2cnc(N3CCCC3)nc2)Cc2c(O)cccc21 65585650 PLLKAKFQDJLQSU-MDWZMJQESA-N 307.353 2.605 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)COCc1ccccc1 68357653 BXTFZPOTJNPAQJ-INIZCTEOSA-N 310.353 2.593 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)[C@H]3CC=CCC3)CC2)c(F)c1 69434247 LUXKHPFXYWLVMB-HNNXBMFYSA-N 313.376 2.702 30 40 DFEB O=c1c2[nH]c3ccccc3c2nc(O)n1/N=C/c1ccccc1F 8739861 ALQRYCDHVBCHHD-DJKKODMXSA-N 322.299 2.605 30 40 DFEB N#Cc1ccc(CS(=O)(=O)N2CCCc3ccccc32)cc1 8777209 VVMPIMYFZIDKAW-UHFFFAOYSA-N 312.394 2.841 30 40 DFEB C[C@@H](C[C@H](O)c1cccs1)Nc1nccc(C#N)c1[N+](=O)[O-] 95973062 QWJAXQWQYKMHNA-ONGXEEELSA-N 318.358 2.847 30 40 DFEB CCCCCCCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408706650 BTHWPMQBBYPUSO-HNNXBMFYSA-N 304.434 2.993 30 40 DFEB N#Cc1cccc(CNC(=O)N[C@H]2CCO[C@@H]2c2ccccc2)c1 96446966 UKYVAHWJLQUPGR-ZWKOTPCHSA-N 321.380 2.888 30 40 DFEB COc1cc(C#N)ccc1OC[C@@H](O)c1c(F)cccc1F 95439036 WEAUQZBOEGYZCU-CYBMUJFWSA-N 305.280 2.957 30 40 DFEB Cc1nc(-c2noc3ccc(C(=O)NCCC#N)cc23)cs1 96037871 VVRZIZJJZALMKB-UHFFFAOYSA-N 312.354 2.903 30 40 DFEB C=CCn1c(C)cc(C2=NN=C(N[C@H](C)COC)SC2)c1C 9751255 FHRZCOZJDFHXHG-LLVKDONJSA-N 320.462 2.722 30 40 DFEB C=CCN1CCO[C@H]2CCN(Cc3cccc(OC)c3)CC[C@H]21 2055745881 LSXSTSKWZWMXSK-MOPGFXCFSA-N 316.445 2.546 30 40 DFEB C[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 100162039 WKUYPBGUPZBBBB-ZQPYQELRSA-N 324.315 2.800 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O 561110 QRZMXFQHRBJOSI-UXBLZVDNSA-N 313.140 2.778 30 40 DFEB Cn1ncc2c1CC/C(=C/c1cccc3c1OCCCO3)C2=O 53107641 SDZNUOGEMSHOAN-BENRWUELSA-N 310.353 2.794 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N(CC#N)c1ccccc1 23869835 HZDQFIMJMSKAEA-UHFFFAOYSA-N 321.336 2.502 30 40 DFEB COc1c(C)cnc(CNC(=O)/C=C/c2ccc(C#N)cc2)c1C 50449601 HVUPENXYGMSOTL-CMDGGOBGSA-N 321.380 2.908 30 40 DFEB COc1ccc(/C=N/CC[C@@]2(O)C[C@H](C)N(C)C[C@@H]2C)cc1 6576982 WOAIYBQMKKZABM-RQPJFFLJSA-N 304.434 2.595 30 40 DFEB N#CCCCOC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 36735170 GTZZWDBGVLRTST-UHFFFAOYSA-N 306.749 2.927 30 40 DFEB CC(=O)Nc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 100244514 CZZOUVLFNSNREW-UHFFFAOYSA-N 300.358 2.899 30 40 DFEB Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 104780908 RDLOLISDSQAURT-JIXVTDHBSA-N 319.364 2.617 30 40 DFEB C[C@@H]1CCCCN1CCCNC(=O)Nc1ccc(C#N)cc1 24571051 XWBAVFBEXLYHFK-CQSZACIVSA-N 300.406 2.944 30 40 DFEB COc1cc(/C=N/NC(C)(C)C)cc(Br)c1O 3227958 JJNSFCBTFPBUKO-VGOFMYFVSA-N 301.184 2.885 30 40 DFEB C=CCN(CC=C)[C@H](CNc1cnn(C)c(=O)c1Cl)C(C)C 48311752 CSWZWCMZCCXKPG-CQSZACIVSA-N 324.856 2.544 30 40 DFEB N#Cc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1 3526329 CCWWEFZBKHYDPZ-UHFFFAOYSA-N 305.293 2.965 30 40 DFEB Cc1cc(C)n([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 69510938 KUWNSGRFQJXUSG-KRWDZBQOSA-N 308.385 2.849 30 40 DFEB CCOC(=O)Nc1nnc(Sc2ccc(C#N)cn2)s1 69618290 RWDLKGYHMOTJTB-UHFFFAOYSA-N 307.360 2.524 30 40 DFEB C=CCN1C(=O)N[C@@H](c2ccc(F)cc2)C(C(=O)OC)=C1C 14112137 DPEBBGDEOHEWNU-AWEZNQCLSA-N 304.321 2.525 30 40 DFEB C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cn(C)nc1C 96291542 OTESUICUEGFWHG-LZYBPNLTSA-N 306.753 2.916 30 40 DFEB N#Cc1ccc(CC(=O)NCc2cccc(-n3ccnc3)c2)cc1 72285702 LOOSHNONHYUQJR-UHFFFAOYSA-N 316.364 2.603 30 40 DFEB O=c1c2cnc3c(-c4ccccc4)cnn3c2ccn1CCS 40387651 KUZZEUYTFVNTJU-UHFFFAOYSA-N 322.393 2.641 30 40 DFEB Cc1cccc(CNC(=O)CSCC#N)c1Br 191737028 SUEAKOWYWMYGKF-UHFFFAOYSA-N 313.220 2.631 30 40 DFEB CC1(C)OB(c2cnc3[nH]cc(C(F)(F)F)c3c2)OC1(C)C 223362940 DVKXPIRDGIGZHW-UHFFFAOYSA-N 312.100 2.881 30 40 DFEB N#Cc1cccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)c1 96184118 ORGGKFISOVBIEL-SJORKVTESA-N 323.421 3.000 30 40 DFEB C[C@@H](CC#N)N(C)Cc1cnc2ccc(Br)cn12 93090459 HZXBTXIBVMTHSY-JTQLQIEISA-N 307.195 2.831 30 40 DFEB C=C(C)C(=O)N1CC2(C[C@@H](Nc3ccc(OC)cc3)CS2)C1 2056224851 ZEYCJVMGSMZTMC-CQSZACIVSA-N 318.442 2.770 30 40 DFEB CC(C)C(=O)N1CCC(Nc2c(F)cc(C#N)cc2F)CC1 58009887 BUNRQKZHBXSPJF-UHFFFAOYSA-N 307.344 2.895 30 40 DFEB N#Cc1c(SCC(=O)O)nc2c(c1-c1ccco1)CCC2 3407369 KERLTYILSMGVNY-UHFFFAOYSA-N 300.339 2.879 30 40 DFEB Cc1ncc(CO)c(/C=N/Nc2ccc3ccccc3n2)c1O 4719135 MVVKIGZQNFCEEH-DJKKODMXSA-N 308.341 2.582 30 40 DFEB N#CCOC(=O)CCNc1ncc(C(F)(F)F)cc1Cl 71921961 FJFKSEHQECFCNG-UHFFFAOYSA-N 307.659 2.623 30 40 DFEB C#CCN(CC(F)(F)F)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 95978652 JGMDHGVWBRSHIQ-UHFFFAOYSA-N 320.654 2.886 30 40 DFEB CC(C)(C#N)C(=O)Nc1ccc(CN2CCOCC2)c(Cl)c1 182824159 LZAQHUPLJCEINS-UHFFFAOYSA-N 321.808 2.660 30 40 DFEB O=[N+]([O-])c1cccc(/C=N\N2CCN(Cc3ccccc3)CC2)c1 13633102 QWELUNSDRGPVIX-RGEXLXHISA-N 324.384 2.747 30 40 DFEB N/C(=N/N=C\c1ccc(Br)cc1)c1ccccn1 5906002 VPSLISSJJLEGAC-MFOYZWKCSA-N 303.163 2.584 30 40 DFEB Cc1cccc2c(=O)[nH]c(CS/C(N)=N\CCC(C)C)nc12 15456970 XXUZDLXMLSJLSH-UHFFFAOYSA-N 318.446 2.826 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(Oc2cccc(F)c2)cc1 100684213 UHWVJKCMDPKZAC-HNNXBMFYSA-N 312.300 2.686 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)c1cccc(C#N)c1 22532334 GZJIJZLDPCGEHO-UHFFFAOYSA-N 305.337 2.726 30 40 DFEB O=C(/C=C/c1cnc(N2CCCC2)nc1)c1cccc([N+](=O)[O-])c1 47880583 AYSOTLBISPYFQL-VOTSOKGWSA-N 324.340 2.881 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 2291802 CVRLXNUIZCVEBS-RKVPGOIHSA-N 312.474 2.857 30 40 DFEB CN(C)c1ccc([C@@H]2NC[C@@H](COc3ccccc3C#N)O2)cc1 34862933 XHMBJNIALLSSEK-PKOBYXMFSA-N 323.396 2.690 30 40 DFEB CCCNC(=O)[C@H](C#N)C(=O)c1cc(Br)ccc1C 102708157 NUCNKTMCCKGJDP-GFCCVEGCSA-N 323.190 2.606 30 40 DFEB CCOc1cc(OC)c(Cl)cc1C(=O)/C=C(\O)C(=O)OC 100027852 NSRFCYZEZZFWHH-WDZFZDKYSA-N 314.721 2.545 30 40 DFEB Cc1ncc(CO)c(/C=N/Nc2cc(C)c3ccccc3n2)c1O 5376707 NQJFHUPRKZMQIC-AWQFTUOYSA-N 322.368 2.891 30 40 DFEB Cc1c([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc(C#N)n1C 7088323 ZBIUSEDQMLXHKJ-QGZVFWFLSA-N 306.369 2.934 30 40 DFEB N#Cc1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)cc1 16049950 IEPSQPCXYPTBOD-UHFFFAOYSA-N 304.305 2.757 30 40 DFEB COc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1 18172984 JCODIOPPRDUNST-UHFFFAOYSA-N 304.733 2.826 30 40 DFEB Cc1cc(C)n(-c2ccc(Cn3ccc(C)c(C#N)c3=O)cc2)n1 97141189 OXQTWJVKCNCOCO-UHFFFAOYSA-N 318.380 2.879 30 40 DFEB N#Cc1ccc(N[C@@H]2CCO[C@]3(CCSC3)C2)c([N+](=O)[O-])c1 95971029 KOKUKIOKHZGTHX-IUODEOHRSA-N 319.386 2.933 30 40 DFEB CCCCCCCC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C(C)C 521394160 XTMPHBLUKXSBQB-CABCVRRESA-N 309.454 2.750 30 40 DFEB Cc1cc(F)cc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)c1 76841850 SKLLHUBAUOOIMW-CQSZACIVSA-N 312.348 2.942 30 40 DFEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C 225858914 HYLRPCMJDBMKIU-CYBMUJFWSA-N 302.422 2.541 30 40 DFEB N#CCCCS(=O)(=O)N1CCc2c1cccc2C(F)(F)F 97376256 HUTNDONDGPXJIP-UHFFFAOYSA-N 318.320 2.701 30 40 DFEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1cccc(F)c1 96510096 JHHYTXCMKKREAV-UHFFFAOYSA-N 322.386 2.842 30 40 DFEB Cc1cc(OCC2CCN(c3cc(C#N)ccn3)CC2)ccn1 1775995329 OIYLDKLMOYONHV-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB C=CCNC(=S)N1CCC(C(=O)c2ccc(OC)cc2)CC1 13471836 PBBXBCYFLZBTIC-UHFFFAOYSA-N 318.442 2.650 30 40 DFEB COc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(C)cc2)cc1 16739943 IWAZDGBPIHYNJY-LGMDPLHJSA-N 318.398 2.706 30 40 DFEB Cc1nn(C)c(C)c1C(=O)Nc1sc2c(c1C#N)CCC2 2778738 LPEQFRBKTDGZBG-UHFFFAOYSA-N 300.387 2.711 30 40 DFEB C#CCOC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 44152256 ATLMPQGMTVHGKF-UHFFFAOYSA-N 309.300 2.592 30 40 DFEB Cc1cc([C@H]2CCCN2CC(=O)Nc2cccc(C#N)c2)no1 27880821 JKZPLBALHJUVDO-MRXNPFEDSA-N 310.357 2.630 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)c2c(F)cccc2F)c1 3239085 UMYAZEHPBXINOD-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB Cc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)o1 5252508 LMKAHHZANWZGPL-AUWJEWJLSA-N 320.322 2.543 30 40 DFEB COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C 9156207 ZKPWZFDQAFQEGC-UHFFFAOYSA-N 312.325 2.552 30 40 DFEB N#Cc1ccsc1N1CC[C@H](N2C[C@H]3CC=CC[C@@H]3C2)C1=O 83211985 LRGYWHDCJAXVFG-KFWWJZLASA-N 313.426 2.623 30 40 DFEB COc1cccc([C@H](O)CNc2ccc([N+](=O)[O-])c(C#N)c2)c1 97144834 XOFPTODYJGAVDW-MRXNPFEDSA-N 313.313 2.621 30 40 DFEB COc1ccc(/C=C/C=Nn2c(O)nc3ccccc3c2=O)cc1 409365141 XOCQYORPAHXUNV-RWJNBJNUSA-N 321.336 2.658 30 40 DFEB N#Cc1ccc(CN[C@@H](Cn2cncn2)c2ccccc2)cc1 77404558 JZXCRVNGZYVIMK-SFHVURJKSA-N 303.369 2.681 30 40 DFEB N#Cc1cccc(Cl)c1N1CCC[C@H](N2CCCC2=O)C1 96429470 YTECVPYGARRTII-ZDUSSCGKSA-N 303.793 2.803 30 40 DFEB C=CCOCc1cncc2c1CCN(Cc1c(C)noc1C)C2 96059281 SQQXHFVEIDWVCK-UHFFFAOYSA-N 313.401 2.947 30 40 DFEB Clc1ccccc1CN1CCN(N=Cc2ccncc2)CC1 245231862 KXTYPELBHWVWFC-UHFFFAOYSA-N 314.820 2.887 30 40 DFEB N#Cc1cccc(C(=O)NCC[C@H](CCO)c2cccs2)c1 575603967 MXIYQQLUPGKFQJ-CQSZACIVSA-N 314.410 2.906 30 40 DFEB N#Cc1ccc(N[C@H]2CCN(C3CC3)C2=O)cc1C(F)(F)F 81160065 KTHQQMRHOXGFNY-ZDUSSCGKSA-N 309.291 2.752 30 40 DFEB C/C(=N/N=C(/C)c1ccc(O)cc1O)c1ccc(O)cc1O 100062110 FKKDSIYPIRBAAP-XFQWXJFMSA-N 300.314 2.742 30 40 DFEB C=CCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21 504007 QZTVVNCSIIXJEJ-UHFFFAOYSA-N 305.341 2.991 30 40 DFEB N#CCC(=O)Nc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1 3429246 RTYIDYOGNBHENN-UHFFFAOYSA-N 319.320 2.767 30 40 DFEB CCOc1ccc(N/C(S)=N\CCCN2CCOCC2)cc1 13571969 KAZMMFODFPTBGO-UHFFFAOYSA-N 323.462 2.505 30 40 DFEB Cc1ccc(S(=O)(=O)OC[C@H](C)O[C@H]2CCCCO2)cc1 14679789 CIRBILLHZJTIAZ-ZFWWWQNUSA-N 314.403 2.632 30 40 DFEB COc1ccc(-c2n[nH]cc2C(=O)[C@@H](C#N)c2ccccn2)cc1 97094594 NIKUHTFAPAOIQU-AWEZNQCLSA-N 318.336 2.970 30 40 DFEB Cn1cc([C@@](C)(O)CNc2ccc(C(F)(F)F)c(C#N)c2)cn1 97144944 PHIYGDCHQYWKRS-AWEZNQCLSA-N 324.306 2.630 30 40 DFEB CC(C)=C/C(O)=N/S(=O)(=O)c1cnn(Cc2ccccc2)c1 79014813 KHIOQHZYCFRNOP-UHFFFAOYSA-N 319.386 2.543 30 40 DFEB Cc1cc(Sc2nc(-c3ccncc3)n[nH]2)c(C#N)c(C)n1 95430782 VNHMFMBORLXZAK-UHFFFAOYSA-N 308.370 2.901 30 40 DFEB C=CCN(C[C@@H](C)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 253369476 CZCIUBSUYICZBK-CJNGLKHVSA-N 311.422 2.604 30 40 DFEB CCCn1cc(NC(=O)/C=C/c2ccc(C#N)cc2)ccc1=O 58244695 LPWGHEOWDKSBQO-VQHVLOKHSA-N 307.353 2.782 30 40 DFEB C=CCNc1nnc(SCC(=O)N2CCCC[C@H]2C)s1 5783545 MCEKYZCEFDMEIT-SNVBAGLBSA-N 312.464 2.629 30 40 DFEB CN(C)/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 255938 YRVKZWRIZUGYDA-GZTJUZNOSA-N 313.313 2.710 30 40 DFEB Clc1ccc(/C=N/NC2=Cn3c(nc4ccccc43)NN2)cc1 366875 ZBNZMSUGDPAPSB-GIJQJNRQSA-N 324.775 2.999 30 40 DFEB C=CCN(C)C1=NC(=O)/C(=C\c2ccc(N(C)C)cc2)S1 13618460 OIZQTTLVYBRAQT-SDNWHVSQSA-N 301.415 2.841 30 40 DFEB C=C(C)CN(CC)c1ncnc2c1c(Br)nn2C 71904076 DVNANOYJVPUAHR-UHFFFAOYSA-N 310.199 2.528 30 40 DFEB O=C(NCC#CCN1CCCCCC1)c1ccccc1Cl 75164811 LNYFTISKOYBGAJ-UHFFFAOYSA-N 304.821 2.949 30 40 DFEB N#C[C@H](C(=O)c1cnn(Cc2ccccc2)c1)c1ccc(F)cn1 78984888 IFJZFBMCNASQFV-INIZCTEOSA-N 320.327 2.956 30 40 DFEB Cc1noc(C)c1N(C)CC(=O)Nc1sc(C)c(C)c1C#N 89558740 LTXRYRGGJSOMCR-UHFFFAOYSA-N 318.402 2.916 30 40 DFEB N[C@H]1CCCCC[C@H]1COS(=O)(=O)CC1CCCCC1 95469486 GRFCMBRQFHCRLF-GJZGRUSLSA-N 303.468 2.821 30 40 DFEB CCC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)c(C#N)c2)C1 97145150 KPLCKIYBSFQUNO-GFCCVEGCSA-N 311.307 3.000 30 40 DFEB COc1ncnc2c1N(C)C1=C(S2)/C(=N/O)CC(C)(C)C1 100706165 KMMLMXWLDVFGDN-CAOOACKPSA-N 306.391 2.889 30 40 DFEB C#CCn1cc(CN(C)C(=O)c2ccc(C)cc2Cl)cn1 225422020 OBHWGMVEPKBLGH-UHFFFAOYSA-N 301.777 2.750 30 40 DFEB O=C1N[C@H](c2ccc(Cl)cc2)C(C(=O)c2ccco2)=C1O 808101 UWIKXXQODCLCGN-GFCCVEGCSA-N 303.701 2.799 30 40 DFEB N#CCCCSc1nnc(-c2ccc(C(N)=S)cc2)o1 4968325 FTGMBUYJXSGTMD-UHFFFAOYSA-N 304.400 2.767 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 102243428 SLWAPMIWRITPKF-GMXVVIOVSA-N 318.398 2.928 30 40 DFEB Cc1cc([C@H]2CCCN2CC(=O)Nc2ccccc2C#N)no1 13010462 LASMHYNEQNUKCV-MRXNPFEDSA-N 310.357 2.630 30 40 DFEB N#Cc1ccc(N[C@@H]2CCO[C@@]3(CCSC3)C2)c([N+](=O)[O-])c1 95971031 KOKUKIOKHZGTHX-DOMZBBRYSA-N 319.386 2.933 30 40 DFEB C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C 225844079 SJVYWEHRBDJIGL-VBKFSLOCSA-N 310.353 2.661 30 40 DFEB C=C(C)COC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 11430775 LSPMQQPJVZIBGA-HNNXBMFYSA-N 305.374 2.569 30 40 DFEB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C 7615853 ZYJOCJFTQQODRN-UHFFFAOYSA-N 309.369 2.592 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1ccc(-c2ccc(F)cc2)cc1F 100972154 XNMSLSDLWXFCSS-CQSZACIVSA-N 314.291 2.700 30 40 DFEB Cc1ccc(Cn2nc(C)c(/C=N/N3CCOCC3)c2C)cc1 6684011 GVTQJQVFNHDZNP-XDHOZWIPSA-N 312.417 2.523 30 40 DFEB CCc1nc(NC(=O)COc2ccc(C#N)cc2)sc1C 47424613 FPYZHJQVXUAGLD-UHFFFAOYSA-N 301.371 2.903 30 40 DFEB Cc1ccc2c(c1)CC[C@@H]2NS(=O)(=O)c1cccc(C#N)c1 57019677 FQDDADHMGPKFPT-KRWDZBQOSA-N 312.394 2.833 30 40 DFEB CCCNC(O)=C1C=CC(=NS(=O)(=O)c2cccs2)C=C1 409415992 RRUCYYCDOJUKIS-UHFFFAOYSA-N 324.427 2.773 30 40 DFEB COc1cccc(/C(O)=N/S(=O)(=O)Cc2ccccc2)c1 48594903 RMYQTWZYUUSSHG-UHFFFAOYSA-N 305.355 2.530 30 40 DFEB O=C1[C@H](/C=N\O)CCN1c1ncc(C(F)(F)F)cc1Cl 5248486 AEEJQYBELRFGBL-VEHQUHCSSA-N 307.659 2.567 30 40 DFEB Cc1cnn(C[C@H]2CCCCN2C(=O)c2sccc2C#N)c1 71866127 KPNLCVBWPCOCDS-CQSZACIVSA-N 314.414 2.820 30 40 DFEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(C)[nH]c1=O 75119575 ZVUGSVHDXSMTAB-UHFFFAOYSA-N 309.369 2.607 30 40 DFEB Cc1ccc([C@](C)(O)CNc2ccc([N+](=O)[O-])c(C#N)c2)o1 97144952 BEDFEEFFCMYAHB-OAHLLOKOSA-N 301.302 2.688 30 40 DFEB C=CCCC[C@H](C)NC(=O)N1CCOCC2(CCOCC2)C1 97108121 ISAZKKBXVSHBSF-HNNXBMFYSA-N 310.438 2.570 30 40 DFEB N#CC1(c2ccc(C(=O)N[C@@H](CO)c3ccccc3)cc2)CC1 97232966 PXSQKYJQZJKBIA-KRWDZBQOSA-N 306.365 2.705 30 40 DFEB C#C[C@@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)C1CCOCC1 583652134 ZFIJCWCKPZRLJK-MRXNPFEDSA-N 317.816 2.916 30 40 DFEB COc1ccc(/C=N/n2c(C)nnc(-c3ccccc3)c2=O)cc1 16740116 LNXZYEPMCZBPBU-XDHOZWIPSA-N 320.352 2.505 30 40 DFEB Oc1ccccc1/C=N\NC(=S)N[C@@H]1CCc2ccccc21 16919349 IRDJTJSJVKIYOP-JQFNYASXSA-N 311.410 2.878 30 40 DFEB C#Cc1cccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)c1 37238923 WGUBAGIJLRBDGS-UHFFFAOYSA-N 321.379 2.537 30 40 DFEB C=CCn1c(=O)c2ccccc2n2c(SCC(C)C)nnc12 3342234 GDGJUONRRRDANN-UHFFFAOYSA-N 314.414 2.978 30 40 DFEB C=CCCC(=O)N1CCC2(CC1)CC(Nc1ncccn1)C2 108534057 XUEILMJBFQZYET-UHFFFAOYSA-N 300.406 2.626 30 40 DFEB CC(=O)Nc1ccccc1C(=O)OC/C(=N\O)c1ccccc1 102519898 BTQXJYJBIHEPJZ-KNTRCKAVSA-N 312.325 2.680 30 40 DFEB CC[C@H](Oc1ccc(C#N)cc1OC)C(=O)Nc1cc(C)on1 12770127 WHHNSRMPFWZLAF-LBPRGKRZSA-N 315.329 2.659 30 40 DFEB N#Cc1cccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)c1 12992737 GRMSTBJGGRHYCZ-OAHLLOKOSA-N 317.352 2.578 30 40 DFEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]ncc3c2)c1O 4638376 CJTQTETYYZCXPF-FRKPEAEDSA-N 312.285 2.936 30 40 DFEB Cc1ccc(S(=O)(=O)OC[C@H](C)O[C@@H]2CCCCO2)cc1 14679786 CIRBILLHZJTIAZ-DZGCQCFKSA-N 314.403 2.632 30 40 DFEB COc1cc(C#N)ccc1O[C@@H](C(=O)N(C)C)c1ccccc1 6847356 XPBPCGQLHGUNDV-QGZVFWFLSA-N 310.353 2.775 30 40 DFEB CCOC(=O)Nc1ccc(NC2CCN(C)CC2)cc1C#N 97378082 ITFFXVPVHGHCDK-UHFFFAOYSA-N 302.378 2.633 30 40 DFEB N#CC1(NC(=O)c2ccn(C3CCCC3)n2)CCSCC1 95440109 BRPWGIAHRCTTMQ-UHFFFAOYSA-N 304.419 2.517 30 40 DFEB Cc1cc(C)nc(NS(=O)(=O)Cc2ccc(C#N)cc2)c1 95988776 JJVWRHHPXVHTSI-UHFFFAOYSA-N 301.371 2.512 30 40 DFEB CCCNc1ccc(C#N)cc1NC(=O)c1ccc2nncn2c1 78997192 SKNCVXBCHDUQMO-UHFFFAOYSA-N 320.356 2.675 30 40 DFEB C=CCN1C(=O)S/C(=C\Nc2ccc(C(=O)OC)cc2)C1=O 36636231 VHMSSBLBKWNVQX-XFXZXTDPSA-N 318.354 2.608 30 40 DFEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(F)cc1 44892939 NFUFDAJNAWHZQS-MRXNPFEDSA-N 308.316 2.916 30 40 DFEB COCCN(C(=O)Cc1cccc(F)c1)c1ccc(C#N)cc1 96423995 QKVIPCAOVIQNRH-UHFFFAOYSA-N 312.344 2.919 30 40 DFEB C[C@H](O)CC[C@@](CC#N)(c1ccc(Cl)cc1)n1cncn1 95869823 MORMJKWAZZZZLF-SWLSCSKDSA-N 304.781 2.750 30 40 DFEB Cc1ccn2cc(C(=O)OCCOc3ccc(C#N)cc3)nc2c1 17183614 MYAZDJKMBWOOJP-UHFFFAOYSA-N 321.336 2.750 30 40 DFEB CC1=CC(=O)/C(=C/NC(=S)Nc2cccc(C)c2C)C(=O)O1 17223605 GLPIBXOFGYZMGC-WQLSENKSSA-N 316.382 2.503 30 40 DFEB O=C1CS/C(=N\N=C\c2ccccc2O)N1[C@@H]1C=CCCC1 5897791 QECWKZRSMLVZKZ-YMIXRYHOSA-N 315.398 2.766 30 40 DFEB C[C@H](C#N)OC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 11111427 YHKVXYKUCUGXFM-HQJQHLMTSA-N 310.762 2.598 30 40 DFEB CCCOc1ccccc1[C@@H]1C(C(C)=O)=C(C)Nc2ncnn21 4424104 WNGXFEVGHKOZTM-MRXNPFEDSA-N 312.373 2.945 30 40 DFEB Cc1noc(C)c1CN1CCN(c2cccc(F)c2C#N)CC1 32913815 JXPPMMDJDQKPNW-UHFFFAOYSA-N 314.364 2.624 30 40 DFEB CCNC(=S)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 58822462 BYTIWOXZWXMZAF-CXUHLZMHSA-N 318.358 2.673 30 40 DFEB N#Cc1cccc(C(=O)NCCc2nc3c(s2)CCCC3)c1 58330016 XWMUVRCSWXCMFO-UHFFFAOYSA-N 311.410 2.866 30 40 DFEB CCSCC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459250 XKCFJVGXBUGQNG-UHFFFAOYSA-N 309.359 2.753 30 40 DFEB CC1(C)OB(c2cc(Cl)cnc2Br)OC1(C)C 306446735 VCCXYDOXOQYYKI-UHFFFAOYSA-N 318.407 2.797 30 40 DFEB N#Cc1c(NC(=O)CCN2CCCC2)sc2c1CCCC2 4747696 XCFFOWYRWJALDA-UHFFFAOYSA-N 303.431 2.923 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2OC(F)F)cc1 7409140 HIYSEJYNEKJUIW-UHFFFAOYSA-N 324.308 2.960 30 40 DFEB C#CC[C@H](OC(=O)c1csc(S(C)(=O)=O)c1)C(C)(C)C 97165989 ACJAQWIEVWJJGJ-NSHDSACASA-N 314.428 2.746 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)CC2 118933211 HGWZUTRDOWZPHX-QHZDLOFYSA-N 304.430 2.850 30 40 DFEB C[C@@H]1C[C@H](NC2CCC(Oc3ncccc3C#N)CC2)[C@@H](C)O1 562518067 GHJJJNAYOGOGED-WYEXVOONSA-N 315.417 2.799 30 40 DFEB N#Cc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)cc1 96446484 LWUSPOSXJHDECX-UHFFFAOYSA-N 312.291 2.742 30 40 DFEB C[C@@H](CC(=O)NC1(C#N)CCCCC1)NC(=O)c1ccccc1 58158433 KUUVLTOYKPEOKW-AWEZNQCLSA-N 313.401 2.538 30 40 DFEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC2CC2)n1 51095 HGVSQFGLYVSKKO-UHFFFAOYSA-N 315.320 2.651 30 40 DFEB O=C1N[C@@H](c2ccccc2Cl)C(C(=O)c2ccco2)=C1O 808102 AQEJYWUWXAIUAR-LBPRGKRZSA-N 303.701 2.799 30 40 DFEB CC[C@H]1CCCCN1/C(O)=N/S(=O)(=O)c1ccc(C)cc1 3257546 HFJSJZYFKPNXDU-ZDUSSCGKSA-N 310.419 2.862 30 40 DFEB COc1ccc(S(=O)(=O)/N=C(\O)CCc2ccco2)cc1C 58280610 QHXNGMXVMHVHKE-UHFFFAOYSA-N 323.370 2.875 30 40 DFEB O=C1N/C(=N\c2ccccc2)S/C1=C1\C(=O)Nc2ccccc21 3187699 WNNCNJPNFSCDBH-YPKPFQOOSA-N 321.361 2.901 30 40 DFEB C[C@@H](O)c1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1 13097390 XJEYFQMCINCFES-GFCCVEGCSA-N 320.352 2.600 30 40 DFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCc2ccccc21 13012400 BGQOIRQAUYOAIN-UHFFFAOYSA-N 322.412 2.936 30 40 DFEB COC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1 14022296 ZIXHWPZTMRYPNW-LBPRGKRZSA-N 324.336 2.751 30 40 DFEB Cc1ccc([C@H](C)NC(=O)COC(=O)c2cccc(C#N)c2)cc1 72333957 MOBLCDHQRNZOII-AWEZNQCLSA-N 322.364 2.901 30 40 DFEB CN(Cc1sccc1Br)c1nccnc1C#N 95407475 MSUJABHRKLMEKX-UHFFFAOYSA-N 309.192 2.809 30 40 DFEB CCC[C@@H](C)S(=O)(=O)/N=C(\O)c1c(C)nn(CCC)c1C 95414197 RUKHJNXHDUYUII-SNVBAGLBSA-N 315.439 2.733 30 40 DFEB CCCCCCCCNC(=O)C(=O)NCc1ccc(OC)cc1 408707042 IQGRAKCOYWUUBW-UHFFFAOYSA-N 320.433 2.788 30 40 DFEB C=CCN(C(=O)C1CC=CC1)c1nc(C(=O)OCC)cs1 77739115 NBDPOPATJULQAX-UHFFFAOYSA-N 306.387 2.805 30 40 DFEB CCOC1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCCC1 225829215 HXYYKDAGNHOJBF-UHFFFAOYSA-N 316.357 2.771 30 40 DFEB CC#CCNC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1 195570016 OQCXTLKRHGDWLT-UHFFFAOYSA-N 313.401 2.704 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1cc(Br)ccc1C 96442347 LOQKLZUQDJVVKI-UHFFFAOYSA-N 320.208 2.802 30 40 DFEB COCCOc1ccc(CNc2ncc(C#N)cc2Cl)cn1 62639920 UUYRVRDJUMTZMK-UHFFFAOYSA-N 318.764 2.639 30 40 DFEB CCCCN/C(=N/S(=O)(=O)c1ccccc1C)SC 6203143 PDKAYOYZXVLETE-UHFFFAOYSA-N 300.449 2.792 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@H]1CCCC[C@@H]1C 3435081 NIDZWHBRIYIDLK-JSGCOSHPSA-N 302.374 2.641 30 40 DFEB N#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccoc3)C2)c1 24841705 KKIGEGSZCSTMRQ-AWEZNQCLSA-N 323.352 2.642 30 40 DFEB N#Cc1ccsc1NC(=O)CCN1CCOc2ccccc21 30594423 IHBNJLLEGUBOND-UHFFFAOYSA-N 313.382 2.847 30 40 DFEB Cc1cc(S[C@@H](C)C(=O)O)[n+]2c([nH]c3ccccc32)c1C#N 6683327 CAUUPVQSWSYRID-JTQLQIEISA-O 312.374 2.652 30 40 DFEB CCCN(CC#N)C(=O)c1nc(C)n(-c2ccccc2Cl)n1 58258631 ZRLCFJUUAKTCQF-UHFFFAOYSA-N 317.780 2.605 30 40 DFEB N#Cc1ccc(COC(=O)c2ccc([N+](=O)[O-])cc2)c(F)c1 11298805 DSNPNZMKOOZZBZ-UHFFFAOYSA-N 300.245 2.963 30 40 DFEB N#Cc1ccncc1N1CCC(NCCOc2ccccc2)CC1 94162975 YIGYZEIDXYQVBT-UHFFFAOYSA-N 322.412 2.591 30 40 DFEB C[S@@](=O)C[C@@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 97109898 SNFIBAURTJIDHA-VGSWGCGISA-N 316.401 2.907 30 40 DFEB N#CC1(C#N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 218031814 IQXCEHXZYWRLHU-JKSUJKDBSA-N 308.362 2.660 30 40 DFEB C=C(C)CN1CCC(Nc2ccccc2S(=O)(=O)CC)CC1 225518389 RDAHPGFUZZHLEO-UHFFFAOYSA-N 322.474 2.933 30 40 DFEB N#Cc1cccc(CN2C(=O)C[C@@H](Cc3ccccc3)C2=O)c1 190743776 HCFFXBKFTKEEDA-QGZVFWFLSA-N 304.349 2.676 30 40 DFEB COc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C)cc2)c1 103503652 KTVLBRFPVXWTJG-INIZCTEOSA-N 308.337 2.965 30 40 DFEB COc1ccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)cc1 100364530 ONYURAQVODVJSU-HJWRWDBZSA-N 315.369 2.764 30 40 DFEB aggregator CCc1ccc(NC(=O)[C@H](C#N)C(=O)CC[C@H]2CCCO2)cc1 103504602 PCMKXNVCONVATC-HZPDHXFCSA-N 314.385 2.856 30 40 DFEB CC(C)(C)C(=O)N1CCC(=NNc2ccccc2C(=O)O)CC1 54872840 UIUSEQMEJPRIPS-UHFFFAOYSA-N 317.389 2.821 30 40 DFEB C=CCNC(=O)[C@H](C)Sc1nccn1-c1ccc(OC)cc1 7178387 HYCFUHUKXDHPOE-LBPRGKRZSA-N 317.414 2.664 30 40 DFEB CCc1ncc2c(n1)CN(Cc1cn3ccccc3c1C#N)CC2 69951237 OCCLCPGFSGQFSP-UHFFFAOYSA-N 317.396 2.722 30 40 DFEB CC(C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409402333 DVYLVQHIUAVVGH-NXNVCVFFSA-N 324.380 2.615 30 40 DFEB CSc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 3543731 KTVPNEFFBODWDC-PXTSUWAFSA-N 302.351 2.637 30 40 DFEB C#CCn1/c(=N\C(=O)c2cc(C)no2)sc2cc(C)ccc21 101135192 VDOXUFQBHZSJQO-WUKNDPDISA-N 311.366 2.682 30 40 DFEB Cc1ccc[n+]([C@H](C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1 4557224 CREFLBNPVMTLHX-CYBMUJFWSA-O 300.338 2.699 30 40 DFEB C=CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)C1CCCC1 57263312 MSQUNBBTIWWJME-UHFFFAOYSA-N 322.430 2.629 30 40 DFEB C[C@H]1[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccc(F)cc1)O2 102718320 LKQGWGJPAHASNU-VSCHMZEVSA-N 324.315 2.800 30 40 DFEB C[C@@H]1c2cccn2CCN1CCC(=O)Nc1sccc1C#N 21579376 CHYVGKHNNNBCJV-GFCCVEGCSA-N 314.414 2.827 30 40 DFEB CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N=c1cc[nH]cc1C#N 331290887 OZAQBVMPOLESQG-XPKDYRNWSA-N 301.390 2.688 30 40 DFEB CN(CCO)C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1 78801295 DNZHXMWOQDCLNI-UHFFFAOYSA-N 311.341 2.807 30 40 DFEB Cc1ccccc1NC(=S)/C(=N\NC(=N)N)c1ccccc1 13406995 TXUIRNMHNVRWDP-ZHZULCJRSA-N 311.414 2.622 30 40 DFEB Cc1cccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1C 48663 RNIWPPVYXZKKPX-GIJQJNRQSA-N 300.431 2.878 30 40 DFEB COc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1 101429287 VOIZQEJFNCFGNP-DHZHZOJOSA-N 306.317 2.973 30 40 DFEB N#Cc1cccc(NC(=O)CCNc2ncnc3ccccc23)c1 41504635 PJOGKEGNIJTEIQ-UHFFFAOYSA-N 317.352 2.942 30 40 DFEB CC#CCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600692 WACMCGWYAKQMOV-UHFFFAOYSA-N 306.274 2.853 30 40 DFEB N#Cc1ccc(NCc2ccc(N3CCC(CO)CC3)cc2)nc1 52446630 XGAJYLKJZCLSCU-UHFFFAOYSA-N 322.412 2.774 30 40 DFEB C[C@@H](CNC(=O)c1ccc(C#N)cc1)N1CCc2ccccc21 33055329 DFOHPJWGZVHCSU-AWEZNQCLSA-N 305.381 2.739 30 40 DFEB Cn1cc([C@@H]2CCCN2CCCOc2ccc(C#N)cc2)cn1 69740432 PVXUFLQMGSFZIH-SFHVURJKSA-N 310.401 2.898 30 40 DFEB CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(N)=O)n1 804064 YQJRZQOLWUQRES-UHFFFAOYSA-N 317.336 2.847 30 40 DFEB N#Cc1ccc(OC(=O)CCNc2ccccc2[N+](=O)[O-])cc1 12546035 DHBISIXXPFTPPP-UHFFFAOYSA-N 311.297 2.874 30 40 DFEB Cc1cc(NC(=O)COc2ccc(C)c(C)c2)n(CCC#N)n1 48333340 VNTKIMZERANBRG-UHFFFAOYSA-N 312.373 2.740 30 40 DFEB COc1ccc(/C(C)=N\Nc2nc(C)cc(C)n2)c(OC)c1 9122226 HDOCJSSHQVXZBU-UNOMPAQXSA-N 300.362 2.947 30 40 DFEB CN(CCC#N)C(=O)COc1ccc(Oc2ccccn2)cc1 71852188 CRVHRCYACULFMO-UHFFFAOYSA-N 311.341 2.625 30 40 DFEB CCn1cnnc1CN/C(=N\C)NCC1(CC(C)C)CCCC1 97021808 BVIRZBQHMPCXAO-UHFFFAOYSA-N 320.485 2.570 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)CCN(C)c1ccccc1 95398304 UKKNHUCUTGIIMI-QGZVFWFLSA-N 323.396 2.903 30 40 DFEB Clc1ccccc1CCN/C(=N/C1CCOCC1)NC1CC1 73034175 FQXDLQYDSGYMIL-UHFFFAOYSA-N 321.852 2.759 30 40 DFEB C[C@H](Oc1ccc(Oc2cccc(F)c2C#N)cc1)C(N)=O 78369056 PQXWEWZNCYWHJL-JTQLQIEISA-N 300.289 2.742 30 40 DFEB N#C[C@@H]1[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1 218604746 FHZRYRAFAURVRY-PMPSAXMXSA-N 301.342 2.905 30 40 DFEB C[C@H](c1ccco1)N(C)CCS(=O)(=O)c1ccc(C#N)cc1 96448405 HIHJRAUXGKXDOS-CYBMUJFWSA-N 318.398 2.618 30 40 DFEB CCOC(=O)[C@H](N[C@@H]1CCC[C@@H](C#N)C1)c1cccc(O)c1 248874607 IYKJFDMRWAUKCT-XNRPHZJLSA-N 302.374 2.668 30 40 DFEB C#CCN1C(=O)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O 15012725 KLCRMJWYJRTRHN-XGICHPGQSA-N 321.741 2.738 30 40 DFEB CC(C)(C)OC1=C[C@@H]2[C@@H]3C=C[C@@H]([C@H]12)C(C#N)(C#N)C3(C#N)C#N 104043454 JHOJRBWBQJIDGN-UKTARXLSSA-N 304.353 2.814 30 40 DFEB Cn1/c(=N/N=C/c2ccc(C(=O)O)cc2)sc2ccccc21 12570374 FLBNGXWKEYCWKM-IUMGADTDSA-N 311.366 2.873 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 6045211 VPRAHOUQZPMAKR-UHFFFAOYSA-N 307.353 2.647 30 40 DFEB C[C@@](C#N)(NC(=O)CN(Cc1cccs1)C1CC1)C1CC1 27108209 GPDHOUHSOUSGSD-INIZCTEOSA-N 303.431 2.521 30 40 DFEB CC(=O)c1cccc(S(=O)(=O)N[C@]2(C#N)CCC[C@H](C)C2)c1 130448477 JIYAPGFBEPBVKO-BLLLJJGKSA-N 320.414 2.640 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccccc2N2CCCCC2)nc1 97233369 YIGDYFMWPZXSAI-UHFFFAOYSA-N 320.396 2.874 30 40 DFEB Cc1cc(=O)[nH]c(NN=C2c3ccccc3-c3ccccc32)n1 13302364 BYXDHNGGUHKXBI-UHFFFAOYSA-N 302.337 2.923 30 40 DFEB C[C@H]1C/C(=N\OC(=O)COc2ccc(Cl)cc2)[C@H](C)CN1C 16608310 BHRGAIXACRWESQ-NMYYYKRWSA-N 324.808 2.978 30 40 DFEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(C)c(C)c1 6301149 BTLKKOWDDQCAPR-VUODPORTSA-N 305.447 2.671 30 40 DFEB CC1=CC(=O)/C(=C/n2c(=S)[nH]c3cc(C)ccc32)C(=O)O1 1636030 IAXHKLOGGUEKHW-YFHOEESVSA-N 300.339 2.878 30 40 DFEB CCN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n23)CC1 521116 CBHQTTUKYXAQEE-UHFFFAOYSA-N 319.412 2.810 30 40 DFEB CN(C)c1ccc([C@H](O)C2=CC(=O)c3ccccc3C2=O)cc1 2044387 SOHBBNNFCYTYIL-SFHVURJKSA-N 307.349 2.792 30 40 DFEB CN(C)C(=O)c1cn(CCC#N)nc1-c1ccc(Cl)cc1 4516913 RNENXZQJWHQKOD-UHFFFAOYSA-N 302.765 2.819 30 40 DFEB O=C1C=C(NCc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21 100349318 JKNOANAHEKZEBU-UHFFFAOYSA-N 308.293 2.648 30 40 DFEB N#Cc1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CCCC2 100564979 CNOGNNMMBHLQPU-CHPZLBCBSA-N 324.405 2.810 30 40 DFEB CS[C@@H]1CC[C@@H](N(C)CC(=O)Nc2cccc(C#N)c2)C1 110646151 TZZKZPRQFNZLGN-HUUCEWRRSA-N 303.431 2.713 30 40 DFEB CN1C(=O)N(C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O 3195099 TYKZAXCKZQTKNX-OAHLLOKOSA-N 315.329 2.640 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(O[C@@H](C)CC)cc2)C1=O 409128734 KTHXZIOLTFBCRD-YGRGUWMTSA-N 300.358 2.943 30 40 DFEB C=CCn1c(CCCC)nnc1SCC(=O)N(CC)CC 408560184 CSBIBMIQPWILCD-UHFFFAOYSA-N 310.467 2.767 30 40 DFEB COCCN/C(=N\C1CCCCC1)NCCc1cccs1 72271824 GOQNMAVLNBGUJS-UHFFFAOYSA-N 309.479 2.805 30 40 DFEB COc1ccc(C(=O)NCC#CCN(C(C)C)C(C)C)cc1 75164448 BZVSKEPQCUOMFJ-UHFFFAOYSA-N 302.418 2.547 30 40 DFEB C=C(C)[C@H]1CC=C(COC(=O)c2cn([C@H]3CCOC3)nn2)CC1 195580217 ZYWJYJZXSYRPBM-GJZGRUSLSA-N 317.389 2.699 30 40 DFEB C/C(=C\c1ccccc1)CN(C)S(=O)(=O)N(C)[C@H](C)CC#N 252503968 VHNXSPDVUYDPKQ-OKFGHLOFSA-N 321.446 2.500 30 40 DFEB CSc1ncccc1C(=O)OCCOc1ccc(C#N)cc1 47077002 AEOGVMFICCJEOH-UHFFFAOYSA-N 314.366 2.911 30 40 DFEB Cc1ccc(OCC2CCN(Cc3ccc(C#N)cc3)CC2)nn1 1775966314 XQLWJKKBAUCPMM-UHFFFAOYSA-N 322.412 2.948 30 40 DFEB N#C[C@@H](C(=O)c1cnn(Cc2ccccc2)c1)c1ccc(F)cn1 78984892 IFJZFBMCNASQFV-MRXNPFEDSA-N 320.327 2.956 30 40 DFEB COc1ccc(OC)c2c1[C@H]1[C@H]3C4C5[C@@]6(C[C@H]7O[C@@H]7C[C@@]516)[C@H]2[C@H]43 104289950 QYMUEUYHDQMJII-DLGVYJHASA-N 308.377 2.938 30 40 DFEB N#CCCN(CCC#N)C(=O)[C@H]1CCCN(Cc2ccccc2)C1 58391526 KGGJTXDTRUDUMP-SFHVURJKSA-N 324.428 2.555 30 40 DFEB O=C1N/C(=N\Nc2ccccc2)S/C1=C\c1ccc(O)cc1 4679933 UTDKWRMATXXXAE-UVTDQMKNSA-N 311.366 2.979 30 40 DFEB C=CCn1cnnc1SCc1nnc(-c2cccs2)o1 6607026 UMRZHDHMYSLWFF-UHFFFAOYSA-N 305.388 2.868 30 40 DFEB C[C@H]1CCC[C@@](C#N)(NC(=O)c2cc(Br)cn2C)C1 80334942 PCSKSFZHCSZSFZ-IINYFYTJSA-N 324.222 2.990 30 40 DFEB C=CCO[C@H](C)C(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1 72288007 JDPPXXDYVZJHNJ-NOZJJQNGSA-N 318.200 2.734 30 40 DFEB C#CCN1C(=O)S/C(=C/c2ccc(OC)c(OCC)c2)C1=O 408918070 FSNSZGJTRLXGHI-GXDHUFHOSA-N 317.366 2.763 30 40 DFEB CCCN(CCC)Cc1cc(C(=O)N[C@H](CC)CC#N)no1 521393936 GBNQQAODGJVLCZ-CYBMUJFWSA-N 306.410 2.719 30 40 DFEB N#CCCCS(=O)(=O)Cc1csc(Br)c1 190912067 GRIAINNAGPRLKQ-UHFFFAOYSA-N 308.222 2.729 30 40 DFEB Cc1nn(CCCOc2cccc(Cl)c2)c(=O)c(C#N)c1C 58294760 RGZNWEJQRXEJIC-UHFFFAOYSA-N 317.776 2.854 30 40 DFEB CCN(CC)c1ccc(/C=N/[C@@]2(C)CCS(=O)(=O)C2)cc1 5609446 YQSYBHMTCAROMZ-WLSWZUKCSA-N 308.447 2.529 30 40 DFEB COc1cc(O)c(/C=N\N=C\c2ccccc2O)c(OC)c1 5030498 SHAZDWIAYQQWJJ-XXGRXQMWSA-N 300.314 2.568 30 40 DFEB COCCOC(=O)c1ccc(/C(N)=N/C2CCCCC2)cc1 1704866 IWZQEJIWMCDMJA-UHFFFAOYSA-N 304.390 2.528 30 40 DFEB Fc1cnc(Cl)nc1Oc1cccc(/C=N/n2cnnc2)c1 2313619 RCWHYZPJOYRKJB-PTXOJBNSSA-N 318.699 2.535 30 40 DFEB C=C(Br)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 69879984 LZJWZYRBERYHCQ-UHFFFAOYSA-N 309.123 2.762 30 40 DFEB C=C(Br)CN(C[C@H]1CCCO1)C[C@H]1CCCO1 52441381 HVYKRPHAXAIGTP-CHWSQXEVSA-N 304.228 2.555 30 40 DFEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)c1cc(F)cc(F)c1 103503578 GLIHWXLCMMWWOX-HNNXBMFYSA-N 314.291 2.604 30 40 DFEB Cc1cc(C)n(CCCNC(=O)CCc2ccc(C#N)cc2)n1 23246807 IGBDRDQCICAEEM-UHFFFAOYSA-N 310.401 2.511 30 40 DFEB Cc1oc(C)c(/C(O)=N/S(=O)(=O)c2cccc(C#N)c2)c1C 48601001 ASHKMZUGFPPENA-UHFFFAOYSA-N 318.354 2.770 30 40 DFEB C=C(Cl)CN(C(=O)Cn1cncn1)[C@H]1CCc2ccccc21 69491118 WWNPZHCQIMRRAC-HNNXBMFYSA-N 316.792 2.547 30 40 DFEB COC(=O)c1ccc(C)c(NCC(=O)Nc2ccccc2C#N)c1 9468307 SFRAVZPCJOPQOM-UHFFFAOYSA-N 323.352 2.704 30 40 DFEB C=CCn1c(C)c([C@@H]2N[C@@H](C(=O)O)CS2)c2ccccc21 408810858 JWWOWBCULATBSH-IUODEOHRSA-N 302.399 2.924 30 40 DFEB CN(C)c1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)ccn1 97141469 QAUDQYVEGMNHMI-LBPRGKRZSA-N 305.341 2.514 30 40 DFEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 408725645 NCEDINSMCGPJHS-UHHILGELSA-N 306.365 2.526 30 40 DFEB O=C1C=C(c2ccccc2)O[C@@]1(c1ccccc1)N1CCOCC1 31772657 CSPRRYASADTUIN-HXUWFJFHSA-N 321.376 2.812 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 70033564 MHAUSLZDJLRROD-KXUCPTDWSA-N 311.168 2.552 30 40 DFEB CC(C)(C#N)C(=O)NCCc1ccccc1OC(F)(F)F 96462184 CQXSBUYXQQDRKH-UHFFFAOYSA-N 300.280 2.794 30 40 DFEB CC(C)Oc1cccc([C@@H](O)CNC(=O)c2cccc(C#N)c2)c1 72287005 LIAVWAJBXHOEIV-SFHVURJKSA-N 324.380 2.809 30 40 DFEB O=C1C=C(C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 3080766 QWYZAMKNTSAAPN-UHFFFAOYSA-N 314.296 2.998 30 40 DFEB in-vitro N/C(=N\O)c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1 4289222 MTJYUYAVQKFBSO-UHFFFAOYSA-N 309.228 2.760 30 40 DFEB Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C#N)cc1 3318556 HIZNSXJPFALLOA-UHFFFAOYSA-N 300.339 2.724 30 40 DFEB CCC[C@H]1O[C@]2(C)OC(=N)[C@](C#N)([C@H]2CCC)C1(C#N)C#N 100138058 OKFIEFGVLZHEAZ-DMEJVMROSA-N 300.362 2.869 30 40 DFEB CCOC(=O)[C@@]1(C(C)(C)C)C(=O)ON2Cc3ccccc3[C@@H]21 38337803 XXPJCTOCUJDBRS-CXAGYDPISA-N 303.358 2.611 30 40 DFEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc2c(c1)CCC2 8285705 TYMIAFVGYZCASZ-PUMYGXPMSA-N 317.458 2.542 30 40 DFEB N#Cc1ccc(Cn2cc(Br)ccc2=O)c(F)c1 10907500 MMKMVDYBVDYANR-UHFFFAOYSA-N 307.122 2.670 30 40 DFEB C=C(C)CNC(=S)N1CCN(c2ccccc2Cl)CC1 7528594 AFSQFCZESLDGDN-UHFFFAOYSA-N 309.866 2.913 30 40 DFEB C[C@H](CCNC(=O)CN(C)c1ccc(C#N)cn1)c1ccccc1 69493645 JHDQGPMIQAXXTH-OAHLLOKOSA-N 322.412 2.699 30 40 DFEB N#Cc1ccccc1Cn1cnc2sc3c(c2c1=O)CCC3 7005636 VBUPEQUEWSCYMA-UHFFFAOYSA-N 307.378 2.867 30 40 DFEB N#CCN1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 97002435 NUEUIGOZPPDSFW-UHFFFAOYSA-N 316.405 2.590 30 40 DFEB CC(C)(C#N)NC(=O)CCc1cc(F)ccc1Br 97371476 FOARDZAFIRSOPK-UHFFFAOYSA-N 313.170 2.939 30 40 DFEB CC12CN3CN(C1)CC(C)(C3)C2/N=C/c1ccc2[nH]ccc2c1 32073239 VHJJVRYLTDFZHR-ODCIPOBUSA-N 308.429 2.570 30 40 DFEB Cc1cc(C)c(C#N)c(SCCCNC(=O)C(F)(F)F)n1 96475778 DVVGGYHOKOFZMK-UHFFFAOYSA-N 317.336 2.731 30 40 DFEB C[C@@H](N[C@H]1COCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 95951577 KUOWAYJZVDEAPU-QMMLZNLJSA-N 321.420 2.909 30 40 DFEB CCOC(=O)[C@H](N[C@H]1CCC[C@@H](C#N)C1)c1cccc(O)c1 248874604 IYKJFDMRWAUKCT-IVMMDQJWSA-N 302.374 2.668 30 40 DFEB C=CCNC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CC 5411787 FFWXHONMCGANMV-RDJZCZTQSA-N 314.429 2.867 30 40 DFEB biogenic,in-vitro CO/N=C/[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1=O 5209487 QFGAOOYGVRMMCB-LFYDOSTRSA-N 321.686 2.739 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C)cc2C)cc1 64150 TVWQRILZMOYNRD-GZTJUZNOSA-N 302.399 2.924 30 40 DFEB C=CCn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S 59178209 ITSSVEJMGKEMPJ-UHFFFAOYSA-N 322.821 2.753 30 40 DFEB CCN(CCC#N)Cn1ncn(-c2ccccc2OC)c1=S 48289320 RPMFMJMKCHMSEM-UHFFFAOYSA-N 317.418 2.605 30 40 DFEB Cc1cc(=O)oc(C)c1C(=O)OCc1cn2ccccc2c1C#N 48300320 YFOBYMXDAXBKRW-UHFFFAOYSA-N 322.320 2.738 30 40 DFEB Cc1nc(CN2CCCN(Cc3ccc(C#N)cc3)CC2)oc1C 71824683 FETNMBBMDBAZTF-UHFFFAOYSA-N 324.428 2.871 30 40 DFEB C=CCn1c([C@H](C)NC(=O)c2ccccc2F)n[nH]c1=S 4520745 YVLTXKXBQOCUAS-VIFPVBQESA-N 306.366 2.757 30 40 DFEB C[C@@H]1CN(Cc2cccc(CNc3ncccc3C#N)c2)CCO1 71827968 GXLUJBICIOYPNV-OAHLLOKOSA-N 322.412 2.786 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12 14684844 VJFMSYZSFUWQPZ-MBZVMHRFSA-N 310.397 2.870 30 40 DFEB biogenic,in-vitro C=C(Br)Cn1cc([N+](=O)[O-])c(-c2ccncc2)n1 71922092 MNQNZWCWORBXMX-UHFFFAOYSA-N 309.123 2.762 30 40 DFEB COc1cc(C(=O)Nc2ccc(C#N)cc2)cc2c1OCCO2 15601517 LQVNIXJTVMQRHB-UHFFFAOYSA-N 310.309 2.590 30 40 DFEB N#Cc1ccc(OCCCN2CCC(c3cn[nH]c3)CC2)cc1 97203431 MTLUNMYZYBQCRZ-UHFFFAOYSA-N 310.401 2.930 30 40 DFEB Clc1ccccc1CN1CCN(/N=C\c2ccncc2)CC1 19349165 KXTYPELBHWVWFC-MOSHPQCFSA-N 314.820 2.887 30 40 DFEB Cc1ccc(CN(C)S(=O)(=O)c2ccc(C#N)c(Cl)c2)o1 40528020 IFPMHEUYUMGAHE-UHFFFAOYSA-N 324.789 2.934 30 40 DFEB O=C(/C=C/c1cnc(N2CCCC2)nc1)c1ccc2c(c1)OCO2 47880650 OCOFDTLEESGJEL-HWKANZROSA-N 323.352 2.702 30 40 DFEB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC#N)cc1 61927233 FMBWXWJAWGGINB-KURKYZTESA-N 300.402 2.887 30 40 DFEB O=C1C(=Cc2ccc(N3CCOCC3)cc2)C(=O)c2ccccc21 208111 UCJQBVPUNGLTLS-UHFFFAOYSA-N 319.360 2.986 30 40 DFEB CCOC(=O)C1=C(C)N=C(SCC#N)N[C@H]1c1cccs1 8040392 NIRRCWDHYJFJSF-LBPRGKRZSA-N 321.427 2.842 30 40 DFEB Cc1nc(C#N)c(NC[C@@H](c2ccc(N(C)C)cc2)N(C)C)o1 27991025 RYVJNJSERQXLGV-INIZCTEOSA-N 313.405 2.636 30 40 DFEB CCCCCNC(=N)N/N=C\c1c[nH]c2ccc(OC)cc12 11676968 IKBKZGMPCYNSLU-JAIQZWGSSA-N 301.394 2.815 30 40 DFEB in-vitro CC(=O)Nc1ccc(C(/N=N\c2ccccc2)=N\NC(=N)N)cc1 104094974 YPUCEUOBFCONLR-WSCIHEKCSA-N 323.360 2.574 30 40 DFEB CC(C)(C)[C@@H](C#N)NC(=O)c1cnn(-c2ccc(F)cc2F)c1 95441317 XUCMFGIFGROLQX-CQSZACIVSA-N 318.327 2.819 30 40 DFEB N#CCCCCN1C(=O)N[C@]2(CCCc3sccc32)C1=O 12983878 WLPSQFTVVOKEBE-HNNXBMFYSA-N 303.387 2.525 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(C3CC3)o2)n1 7288132 VFGAARWASQBBOY-VIFPVBQESA-N 320.399 2.681 30 40 DFEB COc1cc(C#N)ccc1CSc1nnc(N)n1C(C)C 97032259 IPXGCCKGKUMCNT-UHFFFAOYSA-N 303.391 2.614 30 40 DFEB C#CCOc1cccc(CNC(=O)c2ccncc2Cl)c1 95405217 BUDVNJSNIPPOPB-UHFFFAOYSA-N 300.745 2.677 30 40 DFEB CC(=O)c1ccc(S(=O)(=O)N2CCCC(C)(C)[C@H]2C#N)cc1 408403978 WMEYOTBFLDWZIA-OAHLLOKOSA-N 320.414 2.592 30 40 DFEB C[C@@H]1O[C@H](C)C[C@@H]1NC1CCC(Oc2ncccc2C#N)CC1 562518065 GHJJJNAYOGOGED-KTQJEEDSSA-N 315.417 2.799 30 40 DFEB CCOC(=O)[C@]1(C(C)C)CCN(C(=O)c2cc(C#N)cs2)C1 194309045 MFKKMFSKEZPRBU-MRXNPFEDSA-N 320.414 2.671 30 40 DFEB CC[C@H](CC#N)NCc1c(Cl)cccc1N1CCN(C)CC1 583651009 FDRGFQPRXRJJLW-CQSZACIVSA-N 320.868 2.874 30 40 DFEB CC(C)[C@@H](Sc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCO1 95425882 HBUUJXRLCARLNW-GDBMZVCRSA-N 318.442 2.970 30 40 DFEB CCCN(C)S(=O)(=O)/N=C(\O)CCc1ccc2[nH]ccc2c1 96493307 JFWPMUJXBRVSOF-UHFFFAOYSA-N 323.418 2.644 30 40 DFEB Cc1cnc(OC[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)nc1 1776000607 AQHIODURIAOWCT-GOSISDBHSA-N 322.412 2.948 30 40 DFEB Cc1cccc(OCCN(C)CC(=O)Nc2cccc(C#N)c2)c1 15100094 XSZLBZVMJFATJX-UHFFFAOYSA-N 323.396 2.816 30 40 DFEB C=CCOC1[C@H]2CCC[C@H]1CN(C(=O)Cc1ccc(F)cn1)C2 1565549419 WXWFVTCQUAXLPF-KBPBESRZSA-N 318.392 2.593 30 40 DFEB O=C(/C=C/c1ccc2c(c1)OCO2)C1C(=O)c2ccccc2C1=O 100937284 BVIXXTXWWWACNQ-FNORWQNLSA-N 320.300 2.693 30 40 DFEB C=C(Cl)COC(=O)/C=C/c1nnc2c3ccccc3cnn12 22988246 ADMPBSXFTPKLGY-VOTSOKGWSA-N 314.732 2.586 30 40 DFEB CC(=O)NC1=C(Oc2ccc(C)cc2)C(=O)c2ccccc2C1=O 1714197 OTVMIWCXVRQNMW-UHFFFAOYSA-N 321.332 2.801 30 40 DFEB CN(C/C(O)=N/c1nc(-c2ccccn2)n[nH]1)Cc1ccccc1 58323078 HRRRLMMUSAEQMB-UHFFFAOYSA-N 322.372 2.587 30 40 DFEB C[C@H](C(=O)NC1(C#N)CCCCC1)N1CCc2sccc2C1 95947108 UXPOTCFYAVSLTB-CYBMUJFWSA-N 317.458 2.837 30 40 DFEB C[C@@H](CCNC(=O)CN(C)c1ccc(C#N)cn1)c1ccccc1 69493643 JHDQGPMIQAXXTH-HNNXBMFYSA-N 322.412 2.699 30 40 DFEB Cc1ccc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)cc1 71965532 PEIYJMQIBNGGNK-UHFFFAOYSA-N 300.383 2.833 30 40 DFEB CC(C)(C)CN(CCC#N)C[C@@H](O)COc1ccc(C#N)cc1 69897524 BWRZBHWTYMEOBE-MRXNPFEDSA-N 315.417 2.560 30 40 DFEB C=CCNC(=O)CN1CCCCc2cc(Br)ccc21 95458272 IZIPNLFVSAXKMQ-UHFFFAOYSA-N 323.234 2.894 30 40 DFEB Cc1cc(C)c2nc(NCCNC(=O)C3CC3)c(C#N)cc2c1 35289001 RZCBKLRGNYUAKW-UHFFFAOYSA-N 308.385 2.661 30 40 DFEB CCNC(=S)N/N=C/c1cc(OC)c(OCC)cc1Cl 33708649 UXEDVQJACCDXAV-LZYBPNLTSA-N 315.826 2.565 30 40 DFEB CC(C)(Sc1ccc(Br)cc1)C(=O)NCC#N 71914412 HOSGDUOYLCAMHB-UHFFFAOYSA-N 313.220 2.960 30 40 DFEB Oc1ccc(/C=N\n2c(S)nnc2C2CCCCC2)cc1O 550811 JXNGUKOQXYTAHV-SXGWCWSVSA-N 318.402 2.908 30 40 DFEB COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164931 WMMWKTULSHBMIQ-BTDLBPIBSA-N 324.384 2.863 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1ccncc1 12321245 YFKMUVRDRYSDBS-ZDUSSCGKSA-N 311.345 2.687 30 40 DFEB CC[C@@](C)(C#N)NC(=O)c1cc(OC)ccc1Br 40357420 IPAFDJYCLQLLGU-ZDUSSCGKSA-N 311.179 2.880 30 40 DFEB C=CCn1c(C)nnc1S[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C 22082606 OTHSLVJQELNBCN-SCRDCRAPSA-N 322.478 2.948 30 40 DFEB CCCC/N=c1/scc(C)n1/N=C/c1ccc(O)c(O)c1O 103461436 JVRJHHPGVDSUKE-MTRCDDIXSA-N 321.402 2.558 30 40 DFEB Cc1csc(CCNC(=O)N[C@@H](C)c2ccc(C#N)cc2)n1 41320490 VPEAWWYFURJLDW-LBPRGKRZSA-N 314.414 2.926 30 40 DFEB CCCc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cc1 103332635 GOHPWIOORCDPBF-OAHLLOKOSA-N 307.353 2.995 30 40 DFEB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc1 61927232 FMBWXWJAWGGINB-BZSNNMDCSA-N 300.402 2.887 30 40 DFEB N#Cc1ccc(N2CCCN(C(=O)NCc3ccoc3)CC2)cc1 44971615 HSNTYCQLIATCIM-UHFFFAOYSA-N 324.384 2.573 30 40 DFEB Cc1cc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(C)o1 7746573 ALTLRAIGKFHAGQ-ZDUSSCGKSA-N 318.373 2.784 30 40 DFEB CC(C)N(CCC#N)C(=O)c1ccc(OCC(F)(F)F)nc1 69416681 CQYUMAPTEIRRSK-UHFFFAOYSA-N 315.295 2.787 30 40 DFEB CCCc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2 13777526 JWSBNLFCKMXVMU-UHFFFAOYSA-N 303.406 2.551 30 40 DFEB C=CCN(CC(C)(C)c1ccccc1)[C@H]1CCS(=O)(=O)C1 97033865 BROIPJYCMWGUCG-INIZCTEOSA-N 307.459 2.639 30 40 DFEB COc1ccc([N+](=O)[O-])c(C(=O)N[C@]2(C#N)CCC[C@H](C)C2)c1 95441871 IHGAYHNVEJGUMW-MEDUHNTESA-N 317.345 2.806 30 40 DFEB N#Cc1cccc(NC(=O)c2cn3c4c(cccc4c2=O)CC3)c1 225860695 APVRMEOPOMVNCJ-UHFFFAOYSA-N 315.332 2.682 30 40 DFEB N#Cc1ccc(NCc2ccccc2CN2CCC[C@H]2CO)nc1 97237791 ZNUADVIIJHQVDY-SFHVURJKSA-N 322.412 2.522 30 40 DFEB CCC(CC)NC(=O)CO/N=C/c1ccc(OC(F)F)cc1 12619890 MRCNBVAQGSRJDW-GIJQJNRQSA-N 314.332 2.943 30 40 DFEB C[C@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)C[C@H](C)O1 2217034 GKLUIRBWIOHSGW-UWVGGRQHSA-N 305.761 2.625 30 40 DFEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cccnc1 6824402 HDPFRWHJMWCKEN-HSHIVQNRSA-N 312.325 2.822 30 40 DFEB Cc1ccc(-n2nnc(C(=O)/C=C/c3csnn3)c2C)cc1 58192727 OOFANVHRKNIMRR-VMPITWQZSA-N 311.370 2.632 30 40 DFEB C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C#N)cc1F 8222089 BLNQVQIMUBSWSZ-IAQYHMDHSA-N 318.348 2.549 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C#N)cc1 100512842 LZOBSXUXVXYMGO-SILNSSARSA-N 303.325 2.749 30 40 DFEB CN(C[C@@H]1CCCN1C(=O)c1cc(C#N)cn1C)c1ccccc1 95409210 KXBZZUIKUXTBLQ-KRWDZBQOSA-N 322.412 2.638 30 40 DFEB C[C@@](C#N)(NC(=O)COc1cccc(Br)c1)C1CC1 12569474 YTRYNIHBDRZNBB-AWEZNQCLSA-N 323.190 2.636 30 40 DFEB CS(=O)(=O)c1ccccc1NCc1ccc(C#N)cc1F 95409118 ZGINMNIGYHBNQY-UHFFFAOYSA-N 304.346 2.713 30 40 DFEB CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC#N 6587630 QOOKTKUFSAZBRV-UHFFFAOYSA-N 301.371 2.957 30 40 DFEB C[C@@H]1O[C@H](C)C[C@H]1NC1CCC(Oc2ncccc2C#N)CC1 562518066 GHJJJNAYOGOGED-WICCELJUSA-N 315.417 2.799 30 40 DFEB N#Cc1cccc(C(=O)NCCCN2CCc3ccccc32)c1 31253727 APVWWIITALSRIY-UHFFFAOYSA-N 305.381 2.741 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 67456710 ICQYXOWBEDROJY-CHWSQXEVSA-N 314.341 2.562 30 40 DFEB C[C@@H](/C(O)=N/S(C)(=O)=O)c1ccc(Br)s1 96441797 IWMHDBQXURQPNS-RXMQYKEDSA-N 312.210 2.530 30 40 DFEB C=CCO[C@@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1ccccc1 96200087 UBPQQPBQCCXJNA-ZWKOTPCHSA-N 323.396 2.505 30 40 DFEB COc1ccc(/N=C(/N(C)C)P(=O)(N(C)C)N(C)C)cc1 13118355 QJUPLVLBPMHBIF-PFONDFGASA-N 312.354 2.561 30 40 DFEB CN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21 1677767 FPRDNGOSKVGXHA-UHFFFAOYSA-N 300.745 2.664 30 40 DFEB in-vitro Cc1ccc(OCCN2C(=O)/C(=N/O)c3cc(C)ccc32)cc1 100756123 KBHNDNKSNUTNTG-HTXNQAPBSA-N 310.353 2.907 30 40 DFEB Cc1nnc(N2CCC([C@H](O)c3ccccc3)CC2)c(C#N)c1C 24056056 XRXZLLFRPLRVCK-GOSISDBHSA-N 322.412 2.915 30 40 DFEB C[C@]12CN(NC(=O)Cc3ccccc3)[C@]3(C#N)C[C@H]1CC[C@@]23C 100920477 GXBYSUFJBLZVKZ-BVBHFADKSA-N 309.413 2.665 30 40 DFEB CCC[C@@H]1CN(C(=O)N[C@@H](C)c2cccc(C#N)c2)CCO1 95442738 ABNRJSYAFHZZML-XJKSGUPXSA-N 301.390 2.830 30 40 DFEB CC(=O)c1sc(NC(=O)CN2CCCCC2)c(C#N)c1C 409384458 CHEMVPLQDADFKI-UHFFFAOYSA-N 305.403 2.555 30 40 DFEB C#CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O 4704659 OGPNKIDWKRHUMV-ACCUITESSA-N 316.382 2.939 30 40 DFEB CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1cnnc(SC)n1 7043751 QMMNBQZZBIAZRS-BOPFTXTBSA-N 318.362 2.728 30 40 DFEB C=CCN1C(=O)N[C@@H](c2c(F)cccc2F)C(C(=O)OC)=C1C 7550954 VSYTYMHSUAYNGV-CQSZACIVSA-N 322.311 2.664 30 40 DFEB N#Cc1cccc(C(=O)N2CCC[C@@H]2c2noc(C3CC3)n2)c1 84364058 WENGGKCANIHJSJ-CQSZACIVSA-N 308.341 2.796 30 40 DFEB N#CCN1CCC[C@H]1c1ccccc1I 79305708 HJVUCBGPGGRXJV-LBPRGKRZSA-N 312.154 2.952 30 40 DFEB C[C@H](c1ccco1)N(C)C(=O)NCCOc1ccc(C#N)cc1 96440869 WAWJRWVTWVDLPJ-CYBMUJFWSA-N 313.357 2.933 30 40 DFEB N#Cc1ccc(N2CCCN(C[C@@H](O)c3ccccc3)CC2)cc1 46086217 HJKRKQAFKMYEHH-HXUWFJFHSA-N 321.424 2.804 30 40 DFEB COc1ccc(NC(=O)[C@@H](Cc2ccc(C#N)cc2)C(C)=O)cc1 2617486 ZOXGOGXFBWYTDS-SFHVURJKSA-N 322.364 2.953 30 40 DFEB c1ccc(C(c2ccccc2)N2CCN(C[C@@H]3CO3)CC2)cc1 26898650 PNBNIKKSFYNIFB-LJQANCHMSA-N 308.425 2.792 30 40 DFEB N#C[C@H](C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccccc1 16523796 YNOXVAVJDRETKC-CQSZACIVSA-N 323.743 2.806 30 40 DFEB C=CCc1cc(CNC(=O)c2ccc[nH]2)cc(OC)c1OC 65175258 MYKLYIDNQVMZGD-UHFFFAOYSA-N 300.358 2.690 30 40 DFEB CN1C(=O)/C(=N\OC(=O)c2ccccc2Cl)c2ccccc21 208819 LYDYYASATHDZAB-JXAWBTAJSA-N 314.728 2.878 30 40 DFEB COc1cc(NC=C2C(=O)CC(C)(C)CC2=O)cc(OC)c1 2782724 GIHIVAXDNPYWFA-UHFFFAOYSA-N 303.358 2.958 30 40 DFEB C=CCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O 1382271 ZWMRWPAQYCKGCU-UHFFFAOYSA-N 310.353 2.798 30 40 DFEB C=CCSCC(=O)N[C@H](c1ccc2c(c1)OCCO2)C1CC1 58178381 BCDHGNOXCNVHAW-KRWDZBQOSA-N 319.426 2.944 30 40 DFEB COc1ccccc1[C@H](C)N(C)CC(=O)N[C@@](C)(C#N)C(C)C 47886970 SGTBDEILZYSIGQ-KSSFIOAISA-N 317.433 2.742 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1Cl 12889910 BIBATPFGQPOGII-NEPJUHHUSA-N 304.733 2.817 30 40 DFEB C=CCN(CC(=O)N[C@@](C)(C#N)C(C)C)Cc1cccc(C#N)c1 68827235 QYXJIBZSZYJTEN-IBGZPJMESA-N 324.428 2.601 30 40 DFEB N#C[C@@H](NC(=O)c1cnn(-c2cccc(Cl)c2)c1)C1CC1 69896044 NEJVJCHGCZJKAW-CQSZACIVSA-N 300.749 2.558 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCC[C@H](C(=O)NC2CC2)C1 69621135 KKUCSVUUMIJFPC-NSHDSACASA-N 303.793 2.707 30 40 DFEB CCCC(=O)N1CCCC[C@@H]1/C(O)=N/c1nc(C(C)C)n[nH]1 71883332 HGRXUIAYZLJTAW-LLVKDONJSA-N 307.398 2.697 30 40 DFEB COc1ccccc1[C@H](Nc1ccc(C#N)cn1)c1nccn1C 9318965 OROCMCBFCRAMQN-KRWDZBQOSA-N 319.368 2.897 30 40 DFEB Cc1nnc(N2CCC[C@H]2c2c(C)nn(C)c2C)c(C#N)c1C 72276540 GIOBOSQXUFGVCX-HNNXBMFYSA-N 310.405 2.657 30 40 DFEB CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(C#N)cc1 84736308 SFILAWFLWSQWAJ-SJLPKXTDSA-N 311.429 2.685 30 40 DFEB CN(Cc1cccc(N(C)C)c1)C[C@H](O)c1ccc(C#N)cc1 89922533 QMMBGEXHCDJZSI-IBGZPJMESA-N 309.413 2.790 30 40 DFEB C=CCCC(=O)N(CC(=O)N1CCCCC1)c1ccccc1 78879592 YPPQQAJOWFJCDQ-UHFFFAOYSA-N 300.402 2.998 30 40 DFEB CS(=O)(=O)/N=C(\O)c1cc(-c2ccco2)nc2ccccc12 78556446 OKIZLLKHGRFGRN-UHFFFAOYSA-N 316.338 2.759 30 40 DFEB C=CCN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21 96198889 IXVYFXMPRMFEPF-UHFFFAOYSA-N 313.426 2.720 30 40 DFEB COc1cc(OC)cc([C@H](O)CNc2ccc(F)cc2C#N)c1 96429530 FGOFMPXJEIKYTL-QGZVFWFLSA-N 316.332 2.860 30 40 DFEB N#Cc1cc(F)ccc1N1CCN(C(=O)c2ccsc2)CC1 95403087 UEYSZSDCMGRKOB-UHFFFAOYSA-N 315.373 2.721 30 40 DFEB C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1 5601172 LGEKWBIMNDOARU-UHFFFAOYSA-N 306.460 2.631 30 40 DFEB Cc1cccc(-n2c(C)cc(/C=N\NC(N)=S)c2C)c1C 15224366 RNIWPPVYXZKKPX-NVMNQCDNSA-N 300.431 2.878 30 40 DFEB CN(CC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 16757465 ZCEOQXMMQAWZOS-OAHLLOKOSA-N 318.380 2.871 30 40 DFEB CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccccc3)c2CO1 19118139 JLCVIQISWJAOOJ-UHFFFAOYSA-N 323.396 2.876 30 40 DFEB Cc1cccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1 12374324 UKHWNEVMQNLLNJ-UHFFFAOYSA-N 318.380 2.598 30 40 DFEB N#Cc1ccc([C@H]2C=C(c3ccncc3)Nc3ncnn32)cc1 103546689 PSXMZMOGAXKNSQ-MRXNPFEDSA-N 300.325 2.601 30 40 DFEB C#CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 22609958 ASVNVNBOMAUKLC-UHFFFAOYSA-N 311.360 2.643 30 40 DFEB C/C(=C\C(=O)[C@@H](C#N)C(=O)NC(C)C)c1ccccc1Cl 104069339 PDGJTVBEWOVCLS-RUNBWSAHSA-N 304.777 2.977 30 40 DFEB C=CCN1C(=O)/C(=C2/SC[C@@H](C)N2CC)SC1=S 100500333 BSMWDQLLFDTJEQ-IDTVXWRCSA-N 300.474 2.659 30 40 DFEB N/C(=N/OCC(=O)N[C@@H]1CCCc2ccccc21)C1CCCC1 54211074 AEZSSZAHSBCRJH-MRXNPFEDSA-N 315.417 2.659 30 40 DFEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(=O)[nH]c1 37493537 FPVDDFBZSDKNSG-UHFFFAOYSA-N 308.790 2.918 30 40 DFEB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@@H](C)C#N 58412010 WWCHQZVFEYHEMR-ZDUSSCGKSA-N 310.401 2.650 30 40 DFEB COC(=O)C1(NC(=O)c2cccc(C#N)c2)CCCCCC1 12907935 SOTIEMAPLWWCCZ-UHFFFAOYSA-N 300.358 2.554 30 40 DFEB C#CC(C)(C)OC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCC(=C)Cl 4143720 FPSHTZYXFHJOHF-CRWXNKLISA-N 322.788 2.675 30 40 DFEB CC(C)=C[C@@H]1[C@@H](/C(O)=N/S(=O)(=O)N2CCCCC2)C1(C)C 71822569 WRXMTLKNSHEAPY-OLZOCXBDSA-N 314.451 2.912 30 40 DFEB Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 75130628 KRGZUYJJXPAQOM-QGZVFWFLSA-N 322.412 2.815 30 40 DFEB N#Cc1cccc(NC(=O)COc2cccc(-n3ccnc3)c2)c1 75147193 XGPSZTSDOQLNGS-UHFFFAOYSA-N 318.336 2.761 30 40 DFEB N/C(=N\Cc1cccc(CN2CCCC2)c1)NC1CCCC1 72283141 OGULXDIZLXZBJB-UHFFFAOYSA-N 300.450 2.629 30 40 DFEB N#Cc1c(NC[C@H](CCO)c2ccccc2)nc2ccccn12 97082532 UIXFHXHNQCUKII-HNNXBMFYSA-N 306.369 2.784 30 40 DFEB O=C1OC(c2ccccc2)=C/C1=N/c1ccc(C(=O)O)c(O)c1 78547354 FMIUVNRYHLOTMG-AQTBWJFISA-N 309.277 2.761 30 40 DFEB CCN(CC)CC#C[C@H](C)OC(=O)c1ccc(OC)cc1OC 84771181 WMIBMRGIAWGAGC-AWEZNQCLSA-N 319.401 2.594 30 40 DFEB C#CC[C@H](Nc1nc(-c2ccccc2)c2ccccc2n1)C(N)=O 89261486 CFRDSUUGUKKWEA-INIZCTEOSA-N 316.364 2.586 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(N2CCCC2)cc1 408961993 WQLPXEKDRSVNHK-DEDYPNTBSA-N 319.364 2.917 30 40 DFEB CCn1ccnc1S[C@@H]1CCN(c2sccc2C#N)C1=O 83091803 JBGYLUQCJFMUDP-LLVKDONJSA-N 318.427 2.734 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@@H]3CC[C@]21C 263597593 GYRPICHNIDQFOD-GPBSYSOESA-N 314.425 2.607 30 40 DFEB C=CCSc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12 2298095505 CBXACQZGSHSHPE-UHFFFAOYSA-N 312.398 2.775 30 40 DFEB COC(=O)C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C)cc1 31099811 LWKUHWVECDDNON-QGZVFWFLSA-N 322.364 2.901 30 40 DFEB C=CCSCC(=O)NCC1(c2cccc(F)c2)CCOCC1 55452233 MBFZMRHSNQOYSM-UHFFFAOYSA-N 323.433 2.909 30 40 DFEB CCOc1ccc(C#N)cc1NCC(=O)NCc1cccs1 58159160 FYLZVOYYIKASKD-UHFFFAOYSA-N 315.398 2.747 30 40 DFEB COc1cccc(N2CC[C@@H](CNc3ncccc3C#N)C2)c1 65614511 WRCWDUDFAJCFEA-AWEZNQCLSA-N 308.385 2.900 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1cc(C#N)ccc1F 69920243 MLJLQACAJZVTMC-ZWKOTPCHSA-N 315.392 2.673 30 40 DFEB N/C(=N/C[C@@H](c1ccco1)N1CCCC1)N1CCCCCC1 95966460 FPMMXNQAQSWMAD-HNNXBMFYSA-N 304.438 2.607 30 40 DFEB N#Cc1ccc(N[C@H]2CCc3nnc(-c4ccccc4)n3C2)nc1 95999427 PWBRVNFGTAVCJS-HNNXBMFYSA-N 316.368 2.639 30 40 DFEB N#Cc1cc(Cl)ccc1NC[C@@H](CO)Cc1ccccn1 79021824 XQTGZWODIJBULC-LBPRGKRZSA-N 301.777 2.870 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccnc3)c2C)C1=O 409137111 UBDRMZSZOLJMRG-MHWRWJLKSA-N 322.368 2.568 30 40 DFEB CNc1nc(C/N=C(/O)C(F)(F)c2ccccc2F)cs1 330032900 UFZSRPAPGOIDOS-UHFFFAOYSA-N 315.320 3.572 30 40 DFEB COC(=O)[C@H](Cc1ccc(F)cc1)Sc1cc(C#N)ccn1 390833145 CUKGUPXNGAZYMB-AWEZNQCLSA-N 316.357 2.969 30 40 DFEB C=CCN1CC[C@]2(CN(C(=O)[C@]3(C)CC=CCC3)C[C@H]2C)C1=O 1614934360 MFXREXLEHVBQOT-ATZDWAIDSA-N 316.445 2.616 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cccc(Cl)n1)C2 1565553522 BSQFZZGRKSNYAD-QGZVFWFLSA-N 319.836 2.992 30 40 DFEB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(C#N)cc1 7405411 HGXGFJZWVKTHMT-UHFFFAOYSA-N 321.380 2.886 30 40 DFEB O=C1C=C([C@@H](O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21 2044351 CRQBVGCQCVBNIZ-INIZCTEOSA-N 309.277 2.634 30 40 DFEB C=C(C)CN(CC)C(=O)COC(=O)c1cc2ccccc2[nH]1 11831104 JREULJIVNFOLCQ-UHFFFAOYSA-N 300.358 2.749 30 40 DFEB N#C[C@@H](C(=O)CCc1ccccc1Cl)C(=O)N1CCCC1 103502758 FQHZZQGONBMGLF-ZDUSSCGKSA-N 304.777 2.604 30 40 DFEB Cc1noc(CNc2ccc(OCC(F)(F)F)c(C#N)c2)n1 55849682 SJIBUUKKSPUUSJ-UHFFFAOYSA-N 312.251 2.803 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCCc2ccccc2)cc1 408707407 AHYBQHUAVQLALG-UHFFFAOYSA-N 324.380 2.549 30 40 DFEB CN(Cc1cccc(F)c1)S(=O)(=O)c1ccccc1C#N 6937270 YALNDSKLUUTUEU-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB C#Cc1cccc(N/C(N)=N\CCc2nc(CC)c(C)s2)c1 72272548 GQDFJAOYVGPIBQ-UHFFFAOYSA-N 312.442 2.965 30 40 DFEB C[C@@H](CCc1ccco1)Nc1ncnc2c1cnn2CCC#N 97200236 IEASIXWULYDJAX-LBPRGKRZSA-N 310.361 2.766 30 40 DFEB CC[C@@H]1CC[C@@H](C)N1C(=O)COc1ccc(C#N)cc1OC 95459197 YCMINSXLBYNNLQ-TZMCWYRMSA-N 302.374 2.735 30 40 DFEB C[C@](O)(CNC(=O)/C=C/c1cccc(C#N)c1)c1ccccc1 96455674 XWWHNQBMHVUXTN-VYENPZKTSA-N 306.365 2.595 30 40 DFEB N#Cc1cccc(C(=O)N(Cc2cccnc2)C[C@@H]2CCCO2)c1 55799067 DMLPNAPJVYVWQP-SFHVURJKSA-N 321.380 2.775 30 40 DFEB C#CCNC(=O)[C@@H](C)Sc1ccc(C#N)c(C(F)(F)F)c1 95997457 SOENBUXSOZBABR-SECBINFHSA-N 312.316 2.807 30 40 DFEB C=CCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S 5600998 CJRJHMDHAHWFSZ-UHFFFAOYSA-N 308.406 2.833 30 40 DFEB C[C@@]12CCC(=O)C=C1C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 4742459 FOXXEHXXDDNIKJ-KKVDJJNBSA-N 318.413 2.785 30 40 DFEB O=C[C@@]12[C@@H]3[C@H]4[C@H]([C@H]5CC=C[C@@H]53)[C@@]3(F)[C@@H]5[C@H]6[C@@H](CC[C@H]6O[C@@H]13)[C@@H]2[C@@H]45 104286822 LKMKWKSTOODVSM-MZEKHUGTSA-N 312.384 2.631 30 40 DFEB C#CCN1C(=O)[C@](O)(c2c(C)[nH]c3ccccc23)c2ccccc21 565272 UPKLTYRQNFQPDL-HXUWFJFHSA-N 316.360 2.692 30 40 DFEB Cc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)c1 409213154 SPNFONXIUUVGMF-UHFFFAOYSA-N 312.300 2.801 30 40 DFEB COc1ccccc1-n1nnnc1SCc1ccc(C#N)cc1 3337783 UCZLIQKXUSVOSR-UHFFFAOYSA-N 323.381 2.835 30 40 DFEB Cc1nc(SCC(=O)N[C@@](C)(C#N)C(C)C)nc(C)c1C 7252886 JPICJOMUQHXADG-HNNXBMFYSA-N 306.435 2.548 30 40 DFEB CCOc1cc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)ccn1 96410130 YLHKCTWANMBJON-CQSZACIVSA-N 317.295 2.753 30 40 DFEB CCSC1(CNc2nc3ccccn3c2C#N)CCOCC1 96007424 IUQAYLKMPHBZKU-UHFFFAOYSA-N 316.430 2.920 30 40 DFEB C[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)C(=O)NCc1ccccc1 97144576 JSKZXGBVPWKCGB-GFCCVEGCSA-N 324.340 2.583 30 40 DFEB COC(=O)c1cc2cc(NC(=O)c3cc(C#N)c[nH]3)ccc2o1 95407080 QAROKDUGWYEHBZ-UHFFFAOYSA-N 309.281 2.671 30 40 DFEB N/C(=N/OCCc1ccccc1)c1ccc(Br)o1 95982004 IJUXSIIZUMUHPV-UHFFFAOYSA-N 309.163 2.922 30 40 DFEB N#Cc1ccccc1CO/N=C/c1ccc(N2CCOCC2)o1 408595121 VRUUXAMVJYJPTK-XDHOZWIPSA-N 311.341 2.539 30 40 DFEB CC[C@@H](C)n1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225834004 HGKVSHIFMQQTMI-LLVKDONJSA-N 300.362 2.896 30 40 DFEB C/C(=N\NC(=S)N1CCCCC1)c1cnc2ccccc2n1 16137154 KWCOHQJIGLKLAT-XDHOZWIPSA-N 313.430 2.714 30 40 DFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118915429 YQDZGFAYWGWSJK-KHEZDBPNSA-N 304.430 2.850 30 40 DFEB N#Cc1cc(Br)ccc1NC[C@@H](O)c1ccncc1 96008536 SRKTYOGVTDRRQX-CQSZACIVSA-N 318.174 2.861 30 40 DFEB COc1cccc(C2=N/C(=C/c3cc(C#N)n(C)c3C)C(=O)O2)c1 6604103 DYSBIEWYRPRTOG-CXUHLZMHSA-N 321.336 2.558 30 40 DFEB N#Cc1c(N2CCN(Cc3cccs3)CC2)nc2ccccn12 97082351 KHOTYUUAQZLJSY-UHFFFAOYSA-N 323.425 2.590 30 40 DFEB N#CCN(CC#N)C(=O)c1cccc(COc2cccc(F)c2)c1 72572247 BLYNZVWAMZGZHR-UHFFFAOYSA-N 323.327 2.894 30 40 DFEB Cc1ccc(CS(=O)(=O)N(C)[C@@](C)(C#N)C2CC2)cc1F 194815792 AGPZWIZGZXJABC-HNNXBMFYSA-N 310.394 2.588 30 40 DFEB Cc1ccc(N(CCC#N)C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)cc1 69624001 JILHYAPSJVAOOA-SJORKVTESA-N 308.385 2.779 30 40 DFEB CC1CCC(NC(=O)Cn2cc(C#N)c(=O)c3ccccc32)CC1 69777633 WOLIHKHZYFJQTF-UHFFFAOYSA-N 323.396 2.568 30 40 DFEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccccc1F 96510095 LFBUPYWARDSKHV-UHFFFAOYSA-N 322.386 2.842 30 40 DFEB CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2c(Cl)cccc2C#N)C1 78301171 IBTMXSHWNWACCD-VXGBXAGGSA-N 312.822 2.979 30 40 DFEB C=CCNC(=S)OCC[C@@H]1CCC[C@@H](c2cccnc2)N1 5638997 QARRGBHCRYFBSK-GJZGRUSLSA-N 305.447 2.732 30 40 DFEB COc1ccc2c(c1)OC/C(=C/c1ccc([N+](=O)[O-])o1)C2=O 1715923 FEXKEGBPFNUTKI-TWGQIWQCSA-N 301.254 2.855 30 40 DFEB N#Cc1ccsc1NC(=O)c1ccc2c(c1)NC(=O)CS2 32988055 ARPXPANDWYDVGB-UHFFFAOYSA-N 315.379 2.916 30 40 DFEB CN(C)Cc1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1 24617058 JHGVACZOWBZVOF-UHFFFAOYSA-N 321.424 2.869 30 40 DFEB N#Cc1nccnc1N1CC[C@H](OCCCc2ccccc2)C1 79026554 AAYRJKTWETXLHN-INIZCTEOSA-N 308.385 2.576 30 40 DFEB C=CCOc1ccc(CN(C)[C@H](C(N)=O)c2ccccc2)cc1 26161279 WCSSDEAHRWKRJR-SFHVURJKSA-N 310.397 2.910 30 40 DFEB C#Cc1cccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)c1 58363067 SRAVYUZNAXGSPH-UHFFFAOYSA-N 323.377 2.654 30 40 DFEB C=CCNC(=S)Nc1c(C(=O)OCC)[nH]c2ccc(F)cc12 2359272 YQOVIJRKPWEKTQ-UHFFFAOYSA-N 321.377 2.956 30 40 DFEB C=CCNC(=O)Nc1ccc(CCN2CCSCC2)cc1 61792687 ADWNEIWIUJOEAT-UHFFFAOYSA-N 305.447 2.585 30 40 DFEB CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)[C@H]1CC=CCC1 48677071 ZKAXKBQYGWFGBN-AWEZNQCLSA-N 308.403 2.676 30 40 DFEB CCCCC(=O)OCc1c(C(=O)OCC)sc(N)c1C#N 5755989 JFAHYJFBQVSINQ-UHFFFAOYSA-N 310.375 2.612 30 40 DFEB Cn1c(=O)cc(N/N=C/c2cccc([N+](=O)[O-])c2)c2ccccc21 4822259 OZCUDIQEPJBTCV-WOJGMQOQSA-N 322.324 2.893 30 40 DFEB N#CC1(C(=O)NCC[S@](=O)Cc2ccccc2)CCCCC1 71896383 UANCWDFLRIYUSO-JOCHJYFZSA-N 318.442 2.526 30 40 DFEB C[C@H](C#N)CNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 71915489 OGHMUPMWHLQZPU-SNVBAGLBSA-N 322.290 2.781 30 40 DFEB COc1ccc(C)cc1NS(=O)(=O)c1ccccc1C#N 16130415 OKWDKFQZBREOEI-UHFFFAOYSA-N 302.355 2.676 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(O)c(OCC)c2)C1=O 409141972 KKQNVFGZLVFSKE-YRNVUSSQSA-N 322.748 2.523 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)Nc2cccc(COCC)c2)c1 120492482 UMNANQRJNDKVBO-UHFFFAOYSA-N 322.364 2.782 30 40 DFEB Cc1cccc(N(CCC#N)S(=O)(=O)C[C@H]2CCCCO2)c1 76937449 YBVLYUJCMKQUKE-MRXNPFEDSA-N 322.430 2.614 30 40 DFEB Nc1nc2ccc(/C(O)=N/C3CCC(C(=O)O)CC3)cc2s1 82136681 IHNQSYJHFPWNJP-UHFFFAOYSA-N 319.386 2.827 30 40 DFEB C=CCOc1c(I)cc(F)cc1C#N 225285941 RAUNRDSMAZIVEP-UHFFFAOYSA-N 303.074 2.867 30 40 DFEB CN(Cc1ccc(C#N)cc1)c1nnc(Br)s1 96418738 WAQLZTUZXNHZOS-UHFFFAOYSA-N 309.192 2.809 30 40 DFEB Cc1cc(NC(=O)N(CCC#N)CCCN(C)C)ccc1F 96461428 CYJOMSNSLLBYLC-UHFFFAOYSA-N 306.385 2.833 30 40 DFEB CC(=O)c1ccc(CNC(=O)Nc2cccc(C#N)c2)nc1C 95991228 CQOCGBAPOLXRHR-UHFFFAOYSA-N 308.341 2.786 30 40 DFEB N#Cc1ccc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)nc1 1888844012 NQBSDKNCEHGNED-INIZCTEOSA-N 319.368 2.515 30 40 DFEB CCCCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258631 HPKUTCBQAIPCID-OAHLLOKOSA-N 317.389 2.510 30 40 DFEB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccccc1CC#N 22872084 UZRRRMTUIJRPAY-ZIAGYGMSSA-N 314.385 2.699 30 40 DFEB C=CCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 28914232 WFKJLHVOQNIDLB-UHFFFAOYSA-N 318.354 2.976 30 40 DFEB C[C@H](CNC(=O)c1cccc(C#N)c1)N1CCc2ccccc21 33055678 QSFOBBVMAHQRKX-CQSZACIVSA-N 305.381 2.739 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)CC(C)(C)C 54488194 NWWVDWRGVKJKLR-UHFFFAOYSA-N 314.363 2.985 30 40 DFEB C[C@H](NC(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1 3509271 QYDHCIMSAYXVLD-ZDUSSCGKSA-N 308.337 2.592 30 40 DFEB CCCOC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2 4192857 HYMRIBBVXUJARO-UHFFFAOYSA-N 304.371 2.518 30 40 DFEB C=CCSc1nnc(NC(=O)c2c(CC)noc2C)s1 14022016 GXABUUNVTGYQBH-UHFFFAOYSA-N 310.404 2.927 30 40 DFEB COCCOc1ccccc1C(=O)[C@H](C#N)c1nc(C)cs1 66504301 AXWZNPPQJGGISF-ZDUSSCGKSA-N 316.382 2.967 30 40 DFEB CC(C)=NNc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3 8691070 MBYMYVJNLMCSPU-UHFFFAOYSA-N 306.391 2.644 30 40 DFEB Cc1cnc(S[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)nc1 97047703 FFLYZHDLVVFMCF-OAHLLOKOSA-N 324.409 2.944 30 40 DFEB CCCCc1noc(CSc2nnc(C)c(C)c2C#N)n1 97237208 IFLVJXMSJQKFQG-UHFFFAOYSA-N 303.391 2.983 30 40 DFEB O=C1/C(=N\O)c2ccc(Cl)cc2N1CCOc1ccccc1 46084663 GVTAQCDXEYMOKA-SDXDJHTJSA-N 316.744 2.944 30 40 DFEB CC[C@@]12Oc3cc(OC)c(O)c(C)c3[C@]1(C)C(=O)C(O)=C2C 1772591588 HIKNTYZFJJJXEV-SJORKVTESA-N 304.342 2.923 30 40 DFEB Cc1cc(C)c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(C)c1 7615865 JOHLDNIGPFJJDY-UHFFFAOYSA-N 323.396 2.901 30 40 DFEB N#Cc1ccc(N2CCC(Cn3cccn3)CC2)c([N+](=O)[O-])c1 105794569 PGXAHNNWSLKMFX-UHFFFAOYSA-N 311.345 2.580 30 40 DFEB COc1ccc(CCNC(=O)CCc2ccc(C#N)cc2)cc1 10753992 VITMLMCTUOSJBK-UHFFFAOYSA-N 308.381 2.858 30 40 DFEB N#Cc1cccc(OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 6508272 NEURLMGNYUIYIU-UHFFFAOYSA-N 315.260 2.623 30 40 DFEB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#N)cc1 6779635 XSMPFSIHOGPCFT-AWEZNQCLSA-N 315.373 2.896 30 40 DFEB Cc1cc(S(=O)(=O)N[C@]2(C#N)CCC[C@@H](C)C2)ccc1F 96013469 IPICZIZRELOTMO-IAQYHMDHSA-N 310.394 2.885 30 40 DFEB Cc1cc(-n2cncn2)ccc1C(=O)Nc1sccc1C#N 95406492 DHNSEEYXJCUNNV-UHFFFAOYSA-N 309.354 2.761 30 40 DFEB COc1ccc(Cl)cc1NC(=O)NCC#CCN1CCCC1 75164696 VXNRIWSIZWYHFX-UHFFFAOYSA-N 321.808 2.569 30 40 DFEB Cc1nnc(SCc2ncn(-c3ccccc3)n2)c(C#N)c1C 96500559 ZVKJEKRVWAZVGI-UHFFFAOYSA-N 322.397 2.838 30 40 DFEB CC(C)(CNc1c(C#N)cnc2ccc(Cl)cc12)C(N)=O 96429196 DGSYQCGLNWQEDP-UHFFFAOYSA-N 302.765 2.683 30 40 DFEB CSc1nc(SC)n(-c2ccc(C)cc2)c(=N)c1C#N 5614346 YXXOTZZHPRMGQC-UHFFFAOYSA-N 302.428 2.976 30 40 DFEB Cc1cc(C)n(C(=O)CSc2nc(C)c(C)cc2C#N)n1 113651 PLMMDRCWZHXGHC-UHFFFAOYSA-N 300.387 2.816 30 40 DFEB C=C(Cl)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1 489244 WRUCTDOSCINVKY-UHFFFAOYSA-N 322.744 2.948 30 40 DFEB Cc1ccc(C)c2c1NC(=O)/C2=N\Nc1nc2ccccc2n1C 43989888 IVDKXTSGTOKJPL-UHFFFAOYSA-N 319.368 2.958 30 40 DFEB CC(C)c1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1 3349140 KQDONWBNCSKRNU-BFERYNQYSA-N 305.447 2.787 30 40 DFEB C=CCSc1ccccc1NC(=O)N1CCN(C(C)=O)CC1 44935722 OREUCXDVPGZWAF-UHFFFAOYSA-N 319.430 2.661 30 40 DFEB C=CCN1C(=O)/C(=C/c2cn(CC)c3ccccc23)C(=O)N=C1O 13752053 LSVDMHFPLSUAHM-GXDHUFHOSA-N 323.352 2.513 30 40 DFEB C[C@H](C[C@@H](O)c1ccccc1)NC(=O)NCC#Cc1ccccc1 95412363 DEUVKOLJEUARLQ-VQIMIIECSA-N 322.408 2.850 30 40 DFEB COc1ccc([C@H](CN(C)C)NCc2ccc(C#N)cc2)cc1 284100980 SAKIHASZNZVGEW-IBGZPJMESA-N 309.413 2.959 30 40 DFEB N#Cc1cc(F)ccc1N[C@H]1CCC[C@@H](C(=O)NC2CC2)C1 78265076 LRWZOPYBBZMKIC-ABAIWWIYSA-N 301.365 2.947 30 40 DFEB Cc1cc(OC[C@H]2CCCN(c3cccnc3C#N)C2)ccn1 1776001165 BSAHUWOETFOJMH-HNNXBMFYSA-N 308.385 2.952 30 40 DFEB Cc1nnc(N/N=C/c2ccccc2)n1/N=C\c1ccccc1 17105086 ASFZTLPLTWOYOR-LOEKEGPCSA-N 304.357 2.915 30 40 DFEB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@@H](C)C#N 10814190 YOORANAZSISCLK-NSHDSACASA-N 322.368 2.887 30 40 DFEB Nc1nnnn1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 114996 VULMLFKSMVIYNL-OMCISZLKSA-N 323.143 2.704 30 40 DFEB C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1F 6909936 MXRILWUAYHKZPK-UHFFFAOYSA-N 306.366 2.642 30 40 DFEB N#Cc1c(CN2CCC(c3cc[nH]n3)CC2)cn2ccccc12 58265965 GCOCOKYYHYGZOP-UHFFFAOYSA-N 305.385 2.914 30 40 DFEB CC(=O)c1c(C)[nH]c(C(=O)N(CCC#N)Cc2cccnc2)c1C 58210764 KOJADQLLGXKLBH-UHFFFAOYSA-N 324.384 2.785 30 40 DFEB CCCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C(C)C)cc2)n1 13634040 YBFSZVKEYSOFPD-UHFFFAOYSA-N 313.405 2.904 30 40 DFEB C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NC1(C#N)CCCCC1 7168572 MZMDDMAXHCBERG-LBPRGKRZSA-N 317.345 2.705 30 40 DFEB COc1ccccc1[C@H](CNC(=O)c1ccc(C#N)cc1)N(C)C 15690660 IQAAZRAKSKCLRW-KRWDZBQOSA-N 323.396 2.600 30 40 DFEB COc1ccc(CCCC(=O)N[C@]2(C#N)CCSC2)cc1F 83953143 QWDFRTCZBNWOCS-INIZCTEOSA-N 322.405 2.672 30 40 DFEB N#C[C@H](C(=O)Nc1cccnc1)c1nccn1Cc1ccccc1 89841096 ZDJGAGLNJZOSRJ-INIZCTEOSA-N 317.352 2.572 30 40 DFEB C[C@H](NC[C@@H](C)O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 97034408 FLNJIZKAZHULBB-KGLIPLIRSA-N 323.396 2.842 30 40 DFEB N#C[C@@H]1CCCC[C@H]1OC(=O)c1cccc(C2OCCO2)c1 95452848 KIDGPYLNTASOTB-LSDHHAIUSA-N 301.342 2.971 30 40 DFEB C#CCOc1ccc(C(=O)N[C@H](C)CC[C@H]2CCCO2)cc1 95401300 PKONRZJOIWZVGD-GDBMZVCRSA-N 301.386 2.776 30 40 DFEB CN(C)c1ccccc1CNC(=O)/C=C/c1cccc(C#N)c1 79066484 BUTAXCYOWMHMMW-ZHACJKMWSA-N 305.381 2.954 30 40 DFEB CC1=CC(=O)/C(=C\Nc2ccc3nc(C4CC4)[nH]c3c2)C(=O)O1 1547200729 AIIIGQYSJAGBIW-XYOKQWHBSA-N 309.325 2.766 30 40 DFEB CCOc1cc(CCCNC(=O)C(C)(C)C#N)ccc1OC 96412220 LSEFVCOVFDIFSP-UHFFFAOYSA-N 304.390 2.692 30 40 DFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(Cl)cc1)[C@H]1C=C[C@H]2CC1 100175778 LSGLUWLJSWJOJE-YCJUXAPISA-N 314.772 2.871 30 40 DFEB COc1ccc(N/C=C(\C(C)=O)C(=O)Nc2ccccc2)cn1 100364432 VTWCEPXGENILAQ-RVDMUPIBSA-N 311.341 2.614 30 40 DFEB O=C1C(=C2C=CN(CCN3CCCC3)C=C2)C(=O)c2ccccc21 2024838 RKAKJXWLAISIOY-UHFFFAOYSA-N 320.392 2.801 30 40 DFEB CCN/C(S)=N\N=C\c1ccc(OC)c(Br)c1 7008391 LDFMYESPBCMCRS-VGOFMYFVSA-N 316.224 2.687 30 40 DFEB C#CCOc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1 96444534 MUOWDMDHMYEHMP-UHFFFAOYSA-N 320.299 2.804 30 40 DFEB Cn1c(C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)cc2ccccc21 103277199 KANUNYUUYYBWEK-CYBMUJFWSA-N 318.336 2.534 30 40 DFEB C#Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2C)c1 47194593 WTSNWINNWLEBLQ-UHFFFAOYSA-N 320.392 2.616 30 40 DFEB N#Cc1ccc(NC[C@H](O)c2ccc(OC(F)(F)F)cc2)nc1 57854972 GYCKQPKJEVOJIT-ZDUSSCGKSA-N 323.274 2.997 30 40 DFEB COc1ccc(-c2nn(C)c3c2/C(=N/O)C[C@@H](C)C3)cc1OC 5211813 UEWJFCSNOODCHT-MZOMIQGXSA-N 315.373 2.865 30 40 DFEB C[C@H](SCCC(=O)N(CC#N)CC#N)c1ccc(F)cc1 69811805 QPMDCQARTBXRBO-LBPRGKRZSA-N 305.378 2.886 30 40 DFEB CC(C)c1nc2n(n1)C[C@H](NCc1cc(C#N)ccc1F)CC2 71871807 YWYKRODXEQKKSH-CQSZACIVSA-N 313.380 2.517 30 40 DFEB CCOC(=O)c1csc([C@H](C#N)C(=O)Nc2ccccc2)n1 89984920 PFMDJRHUDIGQKD-LLVKDONJSA-N 315.354 2.566 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)CCc1cc(C)sc1C 95415946 WTOAMNVKFVTGKR-UHFFFAOYSA-N 318.464 2.841 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1ccc(-n2nc(C)cc2C)cc1 96416195 YIQFYVCWYCUVOY-UHFFFAOYSA-N 321.402 2.534 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1nnsc1Cl 96416368 NZZFFLVJHIBSOK-UHFFFAOYSA-N 316.777 2.678 30 40 DFEB C=C[C@]12c3c4ccc(OC)c3O[C@H]1C(OC)=CC[C@@H]2[C@H](NC)C4 5732944 PTKRZIVRJKUBBA-BLDHALOPSA-N 313.397 2.574 30 40 DFEB CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]21 100079201 IQRRMJBELVGXQL-BQGCOEIASA-N 304.349 2.816 30 40 DFEB CCOc1cc(OC)c(C(=O)/C=C(\O)C(=O)OC)cc1Cl 100027856 KEBFUZBUFDSOFW-WDZFZDKYSA-N 314.721 2.545 30 40 DFEB O=C1N[C@@H](c2ccc(Cl)cc2)C(C(=O)c2ccco2)=C1O 808099 UWIKXXQODCLCGN-LBPRGKRZSA-N 303.701 2.799 30 40 DFEB COc1cc(/C=N/c2cccc(Cl)c2)ccc1OCC(N)=O 100384111 XRSUMZPAXCMSAB-DJKKODMXSA-N 318.760 2.963 30 40 DFEB O=C1/C(=C\c2csnn2)COc2ccc(Br)cc21 58357641 FJHQAZFYUDXGIJ-CLTKARDFSA-N 323.171 2.959 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)Nc2cc(C)nn2CCC#N)c1 58304535 MLIZPTGHSYUTQC-UHFFFAOYSA-N 318.402 2.523 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCCOc1ccccc1 12918566 RHSJDIQDRFYDNA-HNNXBMFYSA-N 324.380 2.911 30 40 DFEB Cc1cnn([C@H]2CCCN(C(=O)c3sccc3C#N)C2)c1 69564478 XACDJQYENZGZBU-ZDUSSCGKSA-N 300.387 2.602 30 40 DFEB CCCc1n[nH]c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)n1 14076010 IFAAHUYKQBJWJJ-NSHDSACASA-N 321.450 2.580 30 40 DFEB Fc1ccc(F)c(N/N=C/Cc2nnnn2-c2ccccc2)c1 5604622 LUCDNTUXRRITRZ-GIJQJNRQSA-N 314.299 2.581 30 40 DFEB C[C@@H](Sc1nncn1C1CC1)C(=O)Nc1sccc1C#N 14903170 MUXNGTSBKFTLNZ-MRVPVSSYSA-N 319.415 2.665 30 40 DFEB C[C@H](CC(=O)NCC1CCN(CC#N)CC1)C1CCCCC1 76042135 SARZTFXDGDSGBX-OAHLLOKOSA-N 305.466 2.945 30 40 DFEB CN(C[C@@H](O)c1ccc(F)cc1)c1ncc(C#N)cc1Cl 78650347 IJIYDZRSYQQERS-CQSZACIVSA-N 305.740 2.916 30 40 DFEB CCNC(=S)N/N=C/c1ccc(N2CCCCC2)cc1F 33625031 JHRAZZBTUGAQCE-WOJGMQOQSA-N 308.426 2.634 30 40 DFEB O/C(=N/[C@H]1CCCOCC1)Nc1nccn1-c1ccccc1 328728670 DYWFJUHQBPANJH-ZDUSSCGKSA-N 300.362 2.767 30 40 DFEB N#Cc1cccnc1NCCNc1cncc(Br)c1 96453620 REQWTOVXPZPFAL-UHFFFAOYSA-N 318.178 2.635 30 40 DFEB C[C@@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccccc1Cl 97378999 BCNPYUUZFZSBRP-QGZVFWFLSA-N 314.772 2.849 30 40 DFEB CCCCCCCCc1ccc([C@@H](O)CC(N)(CO)CO)cc1 139981408 XMWPVJOPHSHKHP-SFHVURJKSA-N 323.477 2.695 30 40 DFEB in-vitro COc1ccc(S(=O)(=O)Nc2ccccc2/C(C)=N\O)cc1 5259897 NMSDSXFLMVTBNP-WJDWOHSUSA-N 320.370 2.694 30 40 DFEB C#CC[C@@H](OC(=O)c1sc(-c2nnc[nH]2)nc1C)C(C)(C)C 159808989 SPCXYOQKHUYLNY-SNVBAGLBSA-N 318.402 2.831 30 40 DFEB C=CCn1c(SCC(=O)OC(C)C)nnc1-c1ccccn1 530906 GVJUOHCCADATRE-UHFFFAOYSA-N 318.402 2.570 30 40 DFEB N#CCN(C(=O)c1ccnc(OCC(F)F)c1)c1ccccc1 89622015 SFNNMTBRWGNTDQ-UHFFFAOYSA-N 317.295 2.896 30 40 DFEB COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(C#N)cc1 25178367 GMTKNRZFYSBDRF-UHFFFAOYSA-N 306.321 2.548 30 40 DFEB Cc1cc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)n(CCC#N)n1 58289396 ITWFZULCYUKQPU-OAHLLOKOSA-N 323.356 2.561 30 40 DFEB C[C@H](NCc1ccc(C#N)cc1Br)[C@@H]1CCOC1 97163501 QPTNJUFPKKKXQG-GXFFZTMASA-N 309.207 2.835 30 40 DFEB C[C@H](Nc1cccc(Oc2ccc(C#N)cn2)c1)C(=O)NC1CC1 95406486 RSBQUUJVANVRAO-LBPRGKRZSA-N 322.368 2.825 30 40 DFEB CCCCCCCNC(=O)C(=O)NCc1ccc(CC)cc1 408707842 RHZDENGOZDOHTO-UHFFFAOYSA-N 304.434 2.952 30 40 DFEB C=CCOc1ccc(NC(=O)C2(C)COC(C)(C)OC2)cc1 225915255 IYZDBKHSNSGMGP-UHFFFAOYSA-N 305.374 2.979 30 40 DFEB CCN(CCC#N)C(=O)CNc1ccccc1Br 88522977 BTRNGSIJZPTIFE-UHFFFAOYSA-N 310.195 2.623 30 40 DFEB O=C(Nc1cccc(C#Cc2ccccn2)c1)N[C@H]1CCC[C@H]1O 96415995 HVHUJOOUETUPQI-ZWKOTPCHSA-N 321.380 2.516 30 40 DFEB N=C(N)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12 1697191 QSPWKPNZOVWQDW-UFFVCSGVSA-N 307.357 2.564 30 40 DFEB CC1(C)OB(c2ccc(Br)cc2C=O)OC1(C)C 498036641 QTUVCPKSEOPQQP-UHFFFAOYSA-N 310.984 2.561 30 40 DFEB CCOc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 808115 QGNVQBGHWIMPEN-CQSZACIVSA-N 313.309 2.544 30 40 DFEB N#Cc1ccsc1N1CC[C@H](Sc2ccncc2)C1=O 89884986 VQMYTWLDVMXXKY-LBPRGKRZSA-N 301.396 2.912 30 40 DFEB Cn1cc(C(=O)Nc2cc(C(C)(C)C)sc2C#N)ccc1=O 91208607 CCZVHBSZSRCKAD-UHFFFAOYSA-N 315.398 2.868 30 40 DFEB COCc1cc(C)nc(Sc2ccc([N+](=O)[O-])cn2)c1C#N 4935532 JIOMHCFTWQENSQ-UHFFFAOYSA-N 316.342 2.863 30 40 DFEB Cc1ccc(/N=C/N(C)C)cc1S(=O)(=O)N1CCCCCC1 7159934 QCZSVUGDWWVGKK-GHRIWEEISA-N 323.462 2.781 30 40 DFEB N#Cc1cccn(CCOc2ccccc2C(F)(F)F)c1=O 96007386 MJPBWADDBZWLKL-UHFFFAOYSA-N 308.259 2.818 30 40 DFEB C/N=C(/NCc1ccn(C(C)C)n1)NCc1ccccc1Cl 95405816 DTVOABJKBYWJQB-UHFFFAOYSA-N 319.840 2.983 30 40 DFEB Cc1cc(NC(=O)[C@@H](C#N)Cc2cn(C)c3ccccc23)no1 44920324 OUZADQYKOJPLPL-GFCCVEGCSA-N 308.341 2.796 30 40 DFEB CC[C@@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(C)(=O)=O 96524577 KSGRXTNRXDEJIK-AYDSOBSRSA-N 310.202 2.995 30 40 DFEB O=C(O)C(=O)/C(=C/c1cccnc1)c1ccc2ccccc2n1 57826001 OHHQTYVHJAJVII-GXDHUFHOSA-N 304.305 2.824 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18046613 PUVZCARIZYMCRY-BETUJISGSA-N 310.419 2.576 30 40 DFEB CC(C)OP(=O)(OC(C)C)[C@H](C(C)C)N(C)/C(N)=N/C#N 17259212 SSMBDQQPDWPTGO-GFCCVEGCSA-N 318.358 2.739 30 40 DFEB C=CCc1ccc(OCC(=O)Nc2nccs2)c(OC)c1 7654970 XFSOXMBIVISRLY-UHFFFAOYSA-N 304.371 2.898 30 40 DFEB N#Cc1ccc2ccn(CC(=O)NCCc3ccccc3)c2c1 382792 GMHMQLQVXLZMOJ-UHFFFAOYSA-N 303.365 2.872 30 40 DFEB N#CCCN(CCC#N)C(=O)Cc1ccccc1Br 69440360 CJYRHVBTDHXGFD-UHFFFAOYSA-N 320.190 2.648 30 40 DFEB CCCC1=[N+](CC(=O)c2ccc(OC)cc2)CCn2cccc21 1774220 YFKXHYYDFKNTMX-UHFFFAOYSA-N 311.405 2.995 30 40 DFEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135863 RDEGBJHKDIOWIQ-SSDOTTSWSA-N 321.196 2.535 30 40 DFEB N#Cc1ncn(-c2ncnc3scc(-c4ccc(F)cc4)c23)n1 14272170 KUAVBEOEICTWRA-UHFFFAOYSA-N 322.328 2.950 30 40 DFEB N#CCOc1ccc(NS(=O)(=O)c2ccccc2F)cc1 18895504 XJQAPBUBUOMGOD-UHFFFAOYSA-N 306.318 2.529 30 40 DFEB N#Cc1ccc(N2CCC(Nc3nc4ccccc4[nH]3)CC2)nc1 95977439 COXJRPUFJLOUPE-UHFFFAOYSA-N 318.384 2.910 30 40 DFEB CC(C)(C)[C@@](O)(Cn1cncn1)[C@@H]1O[C@H]1c1ccc(Cl)cc1 5229931 YVNIRBJLXROXNQ-SQWLQELKSA-N 321.808 2.849 30 40 DFEB Cc1cnc(OC2CCN(Cc3ccc(C#N)cc3)CC2)nc1 594020348 FMLWYBBFRCVZBI-UHFFFAOYSA-N 308.385 2.700 30 40 DFEB C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 100058015 VTLYEMHGPMGUOT-FXWNUWCSSA-N 306.409 2.936 30 40 DFEB biogenic C[N+]1(C)C/C(=C/c2ccncc2)C(=O)/C(=C\c2ccncc2)C1 8653680 NJMWYBNRGFFTAK-WHYMJUELSA-N 306.389 2.603 30 40 DFEB C#CCN(CC(=O)Nc1cc(C)no1)[C@H]1CCc2ccccc21 52845895 RCZCGMODTJKUIV-INIZCTEOSA-N 309.369 2.544 30 40 DFEB Cc1ccsc1C(=O)NCCNc1cccc(F)c1C#N 42104811 BFPPVAPLBMMGEI-UHFFFAOYSA-N 303.362 2.909 30 40 DFEB C/N=C1/S/C(=C/c2cn(CC#N)c3ccccc23)C(=O)N1C 103600283 LZIYTPGTXKIZPG-QNVRJZFTSA-N 310.382 2.697 30 40 DFEB CCCC(=O)N1CCCC[C@H]1/C(O)=N/c1nc(C(C)C)nn1C 78912815 SYLUKOSHMTUROE-LBPRGKRZSA-N 321.425 2.708 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)COc1ccc(CCC(C)=O)cc1 59405926 WCYPOSCKXOUFKT-AWEZNQCLSA-N 316.401 2.595 30 40 DFEB Fc1ccc(/C=N\Nc2nc3ccccc3n3cnnc23)cc1 33929815 MQRUUEATOMEFFC-NVMNQCDNSA-N 306.304 2.863 30 40 DFEB CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1 195983351 JHLYLEXOPWVWKK-UHFFFAOYSA-N 316.162 2.909 30 40 DFEB N#C[C@H](COC(=O)c1ccn2cncc2c1)Cc1cccs1 195550507 HQLUICADHRHOPM-GFCCVEGCSA-N 311.366 2.935 30 40 DFEB C[C@H](Nc1ccc(C#N)cn1)[C@@H]1CN(Cc2ccccc2)CCO1 95400752 OBTDJGRLGAWVAX-YJBOKZPZSA-N 322.412 2.655 30 40 DFEB COC(=O)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)F 103542229 RKVPUFNFLAKUAZ-UHFFFAOYSA-N 318.160 2.737 30 40 DFEB CO/N=C\C(/C=N/OC)=C(O)c1ccc(Br)cc1 20219298 OJDXSPTVZLXTJM-KSLLTTGCSA-N 313.151 2.983 30 40 DFEB O=C(/C=N/Nc1nncc(-c2ccccc2)n1)c1ccccc1 101002594 GNFMQGGNYIQXEF-XDHOZWIPSA-N 303.325 2.819 30 40 DFEB CCOc1ccc(/C=C/C(=O)C(C(N)=O)=C2SCS2)cc1 51329741 ARBFYHPSERABRG-VMPITWQZSA-N 321.423 2.802 30 40 DFEB CC(C)[C@H](C)NC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 69418735 HXCGJMDKNAHEOE-HNNXBMFYSA-N 313.445 2.931 30 40 DFEB CCOc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1 27788919 MTUUWCVCPIPOTB-FRKPEAEDSA-N 316.308 2.867 30 40 DFEB CCOc1ccc2cc(C(=O)N(CCC#N)CCC#N)[nH]c2c1 58290845 SYJNSONESWTSJI-UHFFFAOYSA-N 310.357 2.836 30 40 DFEB Cc1ccccc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 7793069 IKGVYOSNHCXMJA-UHFFFAOYSA-N 305.381 2.829 30 40 DFEB CN(C(=O)COc1ccccc1[N+](=O)[O-])C1(C#N)CCCCC1 5216491 SXDXEKUOYHLNGW-UHFFFAOYSA-N 317.345 2.658 30 40 DFEB CCCCS(=O)(=O)/N=C(O)/C=C/c1cnc2ccccc2n1 78777707 VLJFWYRGMJGODZ-CMDGGOBGSA-N 319.386 2.729 30 40 DFEB CC1=C(C)/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)C=CC1=O 33803858 DFMOMSIFUKRMBW-SSZFMOIBSA-N 300.270 2.583 30 40 DFEB C=CCNC(=S)Nc1ccc(Br)cc1C(=O)O 196524329 LQPCMMJPLPFQBB-UHFFFAOYSA-N 315.192 2.620 30 40 DFEB C#CCCCCNC(=O)N1CCN([C@@H](C)c2ccsc2)CC1 97143010 NYLIGGFIGIUFIB-HNNXBMFYSA-N 319.474 2.940 30 40 DFEB CCO[P@@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N\O 16958655 VWNKYRQEVGMBBB-CLEWGBKMSA-N 301.279 2.978 30 40 DFEB Cc1ccc(C#N)c(N2CCC(Oc3nccs3)CC2)n1 2086882994 OJCXBRJBCIFTKM-UHFFFAOYSA-N 300.387 2.766 30 40 DFEB C[C@H](CCOc1ccccc1)C(=O)N[C@@]1(C#N)CCSC1 73060593 QWWIPZMNYIOTKW-CZUORRHYSA-N 304.415 2.607 30 40 DFEB CC(C)(C)C1=C2OC[C@@H]3CO[C@@]2(O3)C(C(C)(C)C)=C(O)C1=O 103556215 BFIZDXBBWJZEDW-VVVCHXIZSA-N 308.374 2.869 30 40 DFEB CCc1nn(-c2cc(Oc3ccccc3)nc(C)n2)c(N)c1C#N 385127 RGFUUGIELATIMK-UHFFFAOYSA-N 320.356 2.779 30 40 DFEB N#Cc1ccc(NC(=O)COc2cccc3c2CCC[C@@H]3O)cc1 32691531 UOHKQPXBDDDDNY-KRWDZBQOSA-N 322.364 2.945 30 40 DFEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)CCc1ccccc1)CCO2 107720811 JCYFXZZRWMZHMR-ZHALLVOQSA-N 315.413 2.580 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@H]2O 118936742 JGXKJMMMNKXSBZ-IWDWWTERSA-N 302.414 2.868 30 40 DFEB C[C@@H]1CCCC[C@]12NC(=O)N(Cc1cc(C#N)ccc1F)C2=O 10537600 MPCSQODZLBAEIR-DIFFPNOSSA-N 315.348 2.698 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cc1 14083051 UOBXDNDOKSTXFQ-UHFFFAOYSA-N 305.381 2.516 30 40 DFEB O=S(=O)(N/N=C/c1ccc(F)cc1)c1ccc(Cl)cc1 5750209 HVNVXUMGFHKMIF-CXUHLZMHSA-N 312.753 2.792 30 40 DFEB COc1ccccc1CN/C(=N/C1CC1)NCCc1ccccn1 75583444 HBMAWDLUUUEFCI-UHFFFAOYSA-N 324.428 2.531 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CN[C@@H]1CCC[C@@H]1c1ccccc1 97103536 FURCEIDBIVWQCG-LMMKCTJWSA-N 313.445 2.967 30 40 DFEB CC1=NN(C(=O)CC#N)[C@](O)(c2ccc(Cl)cc2Cl)C1 408563302 KZQKSODNLFCQQY-CYBMUJFWSA-N 312.156 2.660 30 40 DFEB C#Cc1cccc(NC(=O)N2CCC[C@@H](c3nc(C)no3)C2)c1 69557533 IJDMWXPTQUFANO-CQSZACIVSA-N 310.357 2.771 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NCC1CCC2(CC1)OCCO2 96447885 HVFAMMUIGGAYSG-UHFFFAOYSA-N 317.345 2.812 30 40 DFEB CC1(C)OB(c2ccc3c(c2)[C@@H]2CCC[S@]2(=O)=N3)OC1(C)C 1503350593 ALQMZFGXDIZJJD-RCDICMHDSA-N 319.235 2.934 30 40 DFEB CC(=O)O[C@@H](C)CC#CCN1CCC[C@H](c2cccnc2)C1 4187409 MNPCGWBLPYYWKD-YJBOKZPZSA-N 300.402 2.606 30 40 DFEB N#Cc1cccc(NC(=O)Nc2ccn(Cc3ccncc3)n2)c1 58197733 WBWLTZQQGKHLJG-UHFFFAOYSA-N 318.340 2.842 30 40 DFEB C=CCOc1ccccc1C(=O)NCC1(N(C)C)CCCC1 48217453 CHSDVIXFMSRYLF-UHFFFAOYSA-N 302.418 2.856 30 40 DFEB Cc1cc(=O)oc(C)c1C(=O)OCc1cc(C#N)ccc1F 29906309 ANTYOKWEBQDOFF-UHFFFAOYSA-N 301.273 2.624 30 40 DFEB COC(=O)CC/C(=N/Nc1ccc(C)c(Cl)c1)C(=O)OC 6593463 BMOJZMWSKSFJHZ-ATVHPVEESA-N 312.753 2.543 30 40 DFEB Cc1nccn1CCCC(=O)N[C@H](C#N)c1ccc(F)cc1F 68402124 IYWSPNSKORBZNX-OAHLLOKOSA-N 318.327 2.631 30 40 DFEB CC(=O)c1ccc(C#N)c(N2CCC[C@@H](c3nc(C)no3)C2)c1 95997101 OYRRUCWRMVOSPZ-OAHLLOKOSA-N 310.357 2.836 30 40 DFEB N#Cc1cccc(C(=O)NCc2cncc(-c3cccnc3)c2)c1 675008354 UDKXLRFUHIJJHB-UHFFFAOYSA-N 314.348 2.945 30 40 DFEB CCOc1cc(/C=N/O)ccc1OCC(=O)Nc1ccccc1 13747196 UFFNFOOOKGPGFL-WOJGMQOQSA-N 314.341 2.911 30 40 DFEB N#CC1(NC(=O)c2cc(Br)cnc2Cl)CCC1 50045529 NTKONILPYBFAQS-UHFFFAOYSA-N 314.570 2.674 30 40 DFEB COc1ccccc1/C=N/OC(=O)c1ccc([N+](=O)[O-])cc1 2534560 WWECILJDTUOERZ-MHWRWJLKSA-N 300.270 2.794 30 40 DFEB Cc1ccc([C@@H]2O[C@@]3(C)OC(=N)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 101021120 RDDORIYLESTKBE-BSXOQXRQSA-N 320.352 2.970 30 40 DFEB C#CCN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C1CC1 45943640 QJHNISHDRAYLMY-UHFFFAOYSA-N 310.319 2.576 30 40 DFEB N#Cc1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1 21600043 NNIOCBYTMDUFPN-UHFFFAOYSA-N 305.337 2.937 30 40 DFEB N#Cc1cccnc1NCc1cccc(NC(=O)[C@@H]2CCCO2)c1 58441781 SIKAGVQQHYGQLQ-INIZCTEOSA-N 322.368 2.683 30 40 DFEB C[C@H]1CCCC[C@]12NC(=O)N(Cc1cc(C#N)ccc1F)C2=O 10537602 MPCSQODZLBAEIR-GTNSWQLSSA-N 315.348 2.698 30 40 DFEB O=S(=O)(/N=C(\O)C[C@H]1C=CCC1)c1cccc2nsnc12 48638287 HOVIENSBFOEGBD-VIFPVBQESA-N 323.399 2.693 30 40 DFEB CC/N=C1/S/C(=C/c2ccccc2OCC#N)C(=O)N1CC 408931292 JPFPIODSZAWVRQ-UUTLJITPSA-N 315.398 2.901 30 40 DFEB Cc1cc(C)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(C)c1 7032846 UZQPWGTYEDSGRC-GOSISDBHSA-N 316.401 2.823 30 40 DFEB C#Cc1cccc(N(Cc2ccco2)C(=O)Cc2ccn(C)n2)c1 97082362 XLUSGWFLFWZMRQ-UHFFFAOYSA-N 319.364 2.770 30 40 DFEB CC/N=C(/NCc1noc(C)n1)N[C@H](C)c1cccc(Cl)c1 88920878 MFKYVNMHAPTHGD-SNVBAGLBSA-N 321.812 2.848 30 40 DFEB C=C(C)[C@H](NC(=O)c1ccn(C)c(=O)c1)c1ccc(F)c(F)c1 186064667 FSAFEYROPPNJCJ-INIZCTEOSA-N 318.323 2.711 30 40 DFEB C#C[C@@H](NC(=O)Cc1c[nH]c2cccc(Cl)c12)[C@H]1CCCO1 521394284 YMBFFNILFZTNPR-UKRRQHHQSA-N 316.788 2.661 30 40 DFEB CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1 95074641 WWLBCHWFIFQXHJ-UHFFFAOYSA-N 316.405 2.789 30 40 DFEB C=C(C)CNC(=O)Nc1ccccc1CN1C[C@@H](C)O[C@H](C)C1 156583308 UWYUYTIUMGEJIO-HUUCEWRRSA-N 317.433 2.993 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(N(C)C)c(Cl)c1 154590459 VVCCWZZUPMRDHV-UHFFFAOYSA-N 323.824 2.769 30 40 DFEB CO/N=C1/c2ccccc2/C(=N/OC)c2nc3ccccc3nc21 78549615 PPYKIHSGHKJIHY-BMJUYKDLSA-N 318.336 2.741 30 40 DFEB N#Cc1ccc(CN[C@@H](CN2CCOCC2)c2ccccc2)cc1 52711615 KRNYMXPARPCNSN-FQEVSTJZSA-N 321.424 2.721 30 40 DFEB O=[N+]([O-])c1ccc([S@](=O)/N=C\c2ccccc2)c([N+](=O)[O-])c1 104194242 GVYBPVTVGBJHCR-VKVQTHCXSA-N 319.298 2.645 30 40 DFEB C[C@]12CN(NC(=O)c3ccccc3F)[C@]3(C#N)C[C@@H]1CC[C@@]23C 100920480 GGQVTTAQLILKDI-JUKXBJQTSA-N 313.376 2.875 30 40 DFEB C#Cc1cccc(NC(=O)CNC(=O)Nc2ccccc2F)c1 47326032 LOAKFUOUFUWUOO-UHFFFAOYSA-N 311.316 2.567 30 40 DFEB COc1ccc(S[C@H](C)C(=O)N(CCC#N)CCC#N)cc1 58342933 QEZZJHWWMXFVJN-CYBMUJFWSA-N 317.414 2.832 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)c1cnn(-c2ccc(Cl)cc2)c1 58407659 JUFWJVXGMYVINI-NSHDSACASA-N 302.765 2.757 30 40 DFEB CC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)c1 7224643 LISYFCSMNJIXOY-GFCCVEGCSA-N 322.368 2.956 30 40 DFEB C[C@H](NC[C@@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 97034832 FZIWSUFFXOKLIY-RDJZCZTQSA-N 321.428 2.915 30 40 DFEB CCc1ccccc1-n1c(C)cc(/C=N/NC(N)=S)c1C 408966158 KDNOSFXLLQTVJS-VCHYOVAHSA-N 300.431 2.824 30 40 DFEB N#Cc1cccc(NC(=O)NC[C@@H](CCO)c2ccccc2)c1 77508014 YFUCXQDPGMHVMC-MRXNPFEDSA-N 309.369 2.846 30 40 DFEB N#C[C@H](NC(=O)c1cnc2ccccc2n1)c1ccc(F)cc1 9460447 MFHPVCFPVQPWTC-HNNXBMFYSA-N 306.300 2.764 30 40 DFEB C=C(Br)CNC(=O)Cc1c(Cl)cccc1OC 97378804 USMBODFLNHJRHP-UHFFFAOYSA-N 318.598 2.916 30 40 DFEB Cc1nnc(N2C[C@H](c3ccsc3)O[C@H](C)C2)c(C#N)c1C 195539216 XXAUJLFZBYDVLU-MEBBXXQBSA-N 314.414 2.993 30 40 DFEB Cc1ccc(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 12783023 UVYLBFDETFRXNJ-IBGZPJMESA-N 319.364 2.834 30 40 DFEB CCOC(=O)/C(=N\Nc1ccc(Br)cc1)C(C)=N 5398430 VNHOCGMMTBSGRO-QCABXLJZSA-N 312.167 2.820 30 40 DFEB CN(C)CCNc1oc(COc2ccccc2Cl)nc1C#N 6637692 YUGFFQQWLVJCBX-UHFFFAOYSA-N 320.780 2.752 30 40 DFEB Cc1nc(-c2ccc(S(=O)(=O)N(C)[C@H](C)CC#N)cc2)co1 96409580 MMGIMDGQNWJDCQ-LLVKDONJSA-N 319.386 2.573 30 40 DFEB C=CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2ccccc21 8560246 NZPVRACHXOQUFE-UHFFFAOYSA-N 312.756 2.992 30 40 DFEB Cc1ccsc1C(=O)OCC(=O)Nc1sccc1C#N 3509763 ZKGYCJDXKYGUSU-UHFFFAOYSA-N 306.368 2.785 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CC[C@H](c2ccccc2)C1 69664256 SROABQGCSYRLFM-HHXXYDBFSA-N 313.445 2.919 30 40 DFEB C/N=C1\S/C(=C\c2ccc(N3CCCCC3)o2)C(=O)N1C 408847252 QHNWHCMECSLYFX-LYZHNOTLSA-N 305.403 2.802 30 40 DFEB Cc1csc(C2=C(N)N(Cc3ccc(Cl)cc3)CC2=O)n1 13691863 FRBPTBYZKPSJCU-UHFFFAOYSA-N 319.817 2.817 30 40 DFEB C=C(Br)CNC(=O)c1ccc(CN2CCCC2)cc1 69844399 JIJKCMOKPUYFGN-UHFFFAOYSA-N 323.234 2.921 30 40 DFEB Cc1nnc([C@@H](C)N2CCCN(c3ccccc3C#N)CC2)o1 71819446 SOAQVFDQWTUVRS-CYBMUJFWSA-N 311.389 2.523 30 40 DFEB Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)C(=O)NC(C)(C)C#N 97046920 YWGKDASXPUNJAX-MRVPVSSYSA-N 316.327 2.584 30 40 DFEB N#Cc1cc(N[C@H]2CCN(CC(F)(F)F)C2)ccc1[N+](=O)[O-] 97144709 BZAOWPFFKXPDTH-NSHDSACASA-N 314.267 2.515 30 40 DFEB C=CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 409404885 FFSXOVLBUZVYJS-LGMDPLHJSA-N 320.348 2.713 30 40 DFEB O=C(NO)c1ccc(-c2ccc(Br)cc2F)o1 226290307 RLMCLRQJGBHMDE-UHFFFAOYSA-N 300.083 2.967 30 40 DFEB N#Cc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2ccccc2)c1 96446967 UKYVAHWJLQUPGR-ROUUACIJSA-N 321.380 2.888 30 40 DFEB C=C(C)COCCNC(=O)Nc1cc(F)c(OC)c(F)c1 96474984 YBNKZFAVZHOQKE-UHFFFAOYSA-N 300.305 2.688 30 40 DFEB COc1cc(OC(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1 687815891 XIFTZFMRIYKASG-UHFFFAOYSA-N 318.100 2.893 30 40 DFEB C=C(C)CSc1nnc2n(CC)c(=O)c3ccccc3n12 6367725 BSFDVOFIZVOYGE-UHFFFAOYSA-N 300.387 2.732 30 40 DFEB C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21 2431185 BYXJBDXQEXTHAL-UHFFFAOYSA-N 310.357 2.920 30 40 DFEB COc1cccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)c1 28912714 DTSCHBRFZJPFLQ-UKTHLTGXSA-N 314.362 2.749 30 40 DFEB COc1ccc([C@H]2NC(=O)C(=O)/C2=C(/O)c2ccc(C)cc2)cc1 104092925 XYLKPHGJUYZGIV-IBOXJLQUSA-N 323.348 2.713 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccccc2Br)C1=O 409123366 GMPIDEWBAQRZEB-DHZHZOJOSA-N 307.147 2.528 30 40 DFEB C=C(Br)CNC(=O)c1cncn1-c1ccccc1 49297726 SYRYWPXCWNDWEF-UHFFFAOYSA-N 306.163 2.511 30 40 DFEB CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2 18241829 FBPQUBQBXNJHET-UHFFFAOYSA-N 308.385 2.589 30 40 DFEB C=CCOc1ccc(C(=O)NC[C@H](c2ccco2)N(C)C)cc1 8991304 VOEYDHVTZWDNBA-MRXNPFEDSA-N 314.385 2.877 30 40 DFEB CC(=O)N[C@H](C(=O)Nc1ccccc1SCCC#N)C(C)C 95944772 HBGIFXJRQJDNJW-HNNXBMFYSA-N 319.430 2.792 30 40 DFEB CC/N=C(/NCc1noc(C)n1)N[C@@H](C)c1ccc(Cl)cc1 88921234 PKZGIFCPXJJAOB-JTQLQIEISA-N 321.812 2.848 30 40 DFEB COc1ccc(OC(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1 309636750 OJOKFHNAZLXTJQ-UHFFFAOYSA-N 318.100 2.893 30 40 DFEB COc1ccc(/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 409385997 POIFHAIPFJSDCK-JMIUGGIZSA-N 307.353 2.886 30 40 DFEB C=CCN1CCN[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O 72352838 JLLZMQXBNSLLMF-IBGZPJMESA-N 306.409 2.883 30 40 DFEB N#Cc1ccc(N2CCC(NCCOc3ccccc3)CC2)nc1 96418712 OVBLMKIBRJTZSI-UHFFFAOYSA-N 322.412 2.591 30 40 DFEB C=CCN1CCC(NC(=O)N[C@H]2CCCC[C@H]2SC)CC1 95399914 QDTQSKMZUAPDIA-LSDHHAIUSA-N 311.495 2.610 30 40 DFEB C=CCOC[C@@H]1CN(Cc2ccsc2)Cc2nccn2C1 96187829 LBWZDPVAAGQWBH-OAHLLOKOSA-N 303.431 2.779 30 40 DFEB CC1(C)OB(c2cc(Cl)ncc2Br)OC1(C)C 257372363 CRSGLCXBJIRHFU-UHFFFAOYSA-N 318.407 2.797 30 40 DFEB N#CCCN(C(=O)COC(=O)/C=C/c1ccco1)c1ccccc1 3253725 UKZDWYDOOXCRNG-MDZDMXLPSA-N 324.336 2.783 30 40 DFEB CC(C)(C)C(=O)C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17422301 QIRNBUGDLRNFFZ-AUWJEWJLSA-N 308.294 2.906 30 40 DFEB COC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 5248406 QCFSMXATTZGSCP-CXUHLZMHSA-N 300.270 2.838 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)[C@@H](NC(=O)c1cccs1)C(C)C 69451933 DBAYEWLHXJUBCD-OCCSQVGLSA-N 321.446 2.511 30 40 DFEB N#Cc1ccc(CCC(=O)Nc2cccnc2-n2cccn2)cc1 31950974 UOYVUQZTFQBDKS-UHFFFAOYSA-N 317.352 2.710 30 40 DFEB CCOc1ccc(C(=O)C[N+]2=C(CC)c3cccn3CC2)cc1 4902888 HAYLFGKAJXVOEQ-UHFFFAOYSA-N 311.405 2.995 30 40 DFEB Cc1ccc([N+](=O)[O-])c(C(=O)Nc2nn(C(C)C)cc2C#N)c1 89611937 OVTUMRCDCNAWBT-UHFFFAOYSA-N 313.317 2.805 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)nc1 23990178 SXGUGUVMRXXYBH-UHFFFAOYSA-N 324.359 2.947 30 40 DFEB CCCCCCn1nc(C(=O)OCC#N)c2ccccc2c1=O 4286842 OSUYBRFEYIPCNZ-UHFFFAOYSA-N 313.357 2.657 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 4901032 PWKONNSCKXWMNF-CYBMUJFWSA-N 324.384 2.646 30 40 DFEB N#Cc1c(F)cccc1N1CCC(CC(=O)N2CCCC2)CC1 71811059 CCIMOARCPZIZDJ-UHFFFAOYSA-N 315.392 2.926 30 40 DFEB C=CCn1c(CCCC)nnc1SCC(=O)N1CCCCC1 408561184 YMVZVTYZDDKXEV-UHFFFAOYSA-N 322.478 2.911 30 40 DFEB COc1cc([C@H]2N=C(SC)N(C)C(C)=C2C(C)=O)ccc1O 408732536 WLSZBLPKOUZPEG-OAHLLOKOSA-N 320.414 2.969 30 40 DFEB CCOC(=O)c1ccc(Cn2c(C)cc(C)c(C#N)c2=O)cc1 408609183 ZCRWFMQYHCPXLP-UHFFFAOYSA-N 310.353 2.562 30 40 DFEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2ncccc2[N+](=O)[O-])c1 409104422 ZNRBNUNIVIYUGH-VIZOYTHASA-N 321.680 2.997 30 40 DFEB CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 408995455 ADQDGKYKCPEHEC-RIYZIHGNSA-N 319.277 2.608 30 40 DFEB Cc1cccc2c1[nH]c1nc(N/N=C/c3ccccn3)nnc12 6207764 DHTZRTRGDMTQNS-GIJQJNRQSA-N 303.329 2.656 30 40 DFEB CCSc1nc(N)c(C#N)c(COc2ccc(OC)cc2)n1 223694051 WYYVPYYGFBPYCU-UHFFFAOYSA-N 316.386 2.630 30 40 DFEB C=CC[C@@H](CC)NC(=O)N[C@H]1CC[C@@H](C(=O)N2CCCCC2)C1 252484206 FRKORUGFMQWRLL-OAGGEKHMSA-N 321.465 2.822 30 40 DFEB CC(C)(C)[C@@](O)(Cn1cncn1)[C@H]1O[C@@H]1c1ccc(Cl)cc1 13540316 YVNIRBJLXROXNQ-IJEWVQPXSA-N 321.808 2.849 30 40 DFEB CCOC(=O)[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 202237563 VYSXNHNLBWPXCZ-GFCCVEGCSA-N 304.195 2.652 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)CC1(OC)CCC1)C2 1614940455 MOICBLQGJZDUOZ-KRWDZBQOSA-N 306.450 2.589 30 40 DFEB CCCCCCCCNc1nc(Cl)nc(NCCO)n1 1901564 QGMLLFYMPXQXJR-UHFFFAOYSA-N 301.822 2.702 30 40 DFEB Cc1ccc([C@@H](NCC(=O)NCCC#N)c2ccccc2)cc1 27356305 ZRKMZTJIBGJEAD-IBGZPJMESA-N 307.397 2.704 30 40 DFEB C=CCN1C(=O)N[C@H](c2c(F)cccc2F)C(C(=O)OC)=C1C 7550955 VSYTYMHSUAYNGV-AWEZNQCLSA-N 322.311 2.664 30 40 DFEB CC1(C)CC(=O)C(=CNc2n[nH]cc2-c2ccccc2)C(=O)C1 408920698 KPDAOPWGVABPHP-UHFFFAOYSA-N 309.369 3.331 30 40 DFEB C=CCS/C(=N\n1cnc2ccccc2c1=O)N(CC)CC 3668098 JDUDSVPSWMPJND-VLGSPTGOSA-N 316.430 2.777 30 40 DFEB N#CCc1ccc(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cc1 69557705 NOIQGEPXIYVFKC-DLBZAZTESA-N 307.353 2.532 30 40 DFEB C[C@H](c1ccncc1)N1CCN(c2ccc(C#N)cc2F)CC1 69780103 FLIUMUHTXMAANT-CQSZACIVSA-N 310.376 2.976 30 40 DFEB C[C@H](Nc1ncccc1C#N)c1ccc(N2CCOCC2)cc1 71831029 XEAFSSWHUDOIAJ-AWEZNQCLSA-N 308.385 2.963 30 40 DFEB Cc1cnn(C[C@H]2CCCN2C(=O)C2(C#N)CCCCC2)c1 71869901 ORJQUGGMVISLDS-OAHLLOKOSA-N 300.406 2.657 30 40 DFEB C#Cc1cccc(N(C)S(=O)(=O)c2cccc(F)c2C#N)c1 71916107 SBFOHMCVQPCNRA-UHFFFAOYSA-N 314.341 2.504 30 40 DFEB N#Cc1ccccc1OS(=O)(=O)c1cccc2cccnc12 71909261 AZWBTRJCLBKSFI-UHFFFAOYSA-N 310.334 2.874 30 40 DFEB CC(C)(Cc1cccc(Cl)c1)C(=O)N1CCN(CC#N)CC1 84767647 RDRHNRVRCPXLSH-UHFFFAOYSA-N 319.836 2.576 30 40 DFEB C[C@@H](Nc1ccc2c(c1)n(C)c(=O)n2C)c1ccc(C#N)cc1 96437031 CCUTUNPQPRNSSL-GFCCVEGCSA-N 306.369 2.922 30 40 DFEB COCCOc1ccc(C#N)cc1NC(=O)c1ccoc1C 97372276 APZJZWNQCFXDGX-UHFFFAOYSA-N 300.314 2.737 30 40 DFEB CO/N=C/[C@H](c1ccc(Cl)nc1)S(=O)(=O)c1ccccc1 5914273 VLFSTQVOPVPJMF-VGSSETLESA-N 324.789 2.882 30 40 DFEB C#CCOc1ccccc1CNC[C@@H]1COc2ccccc2O1 25261870 OEMRXMWZSISQTB-MRXNPFEDSA-N 309.365 2.628 30 40 DFEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(C(C)(C)C)cc1 40116200 ZVWLCJNJAIBHEZ-UHFFFAOYSA-N 312.435 2.977 30 40 DFEB CN1CCN(/N=C/c2nc(-c3ccccc3)n3ccccc23)CC1 79320 TXVWKSXCWUWSAR-HMMYKYKNSA-N 319.412 2.583 30 40 DFEB Cc1nc2ccccc2nc1OCC(=O)Nc1cccc(C#N)c1 2652258 BRQSNZQETUBKFF-UHFFFAOYSA-N 318.336 2.827 30 40 DFEB N#Cc1ccc(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)cc1 32912068 RNZASARJAIRQBY-IBGZPJMESA-N 319.408 2.953 30 40 DFEB C[C@@H]1CCc2c(sc(NC(=O)CN3CCCC3)c2C#N)C1 3291352 MMQWBHXUIJQVMM-LLVKDONJSA-N 303.431 2.779 30 40 DFEB CN(CCC#N)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 48300783 ZQVDVRBWBKDDOP-KRWDZBQOSA-N 306.369 2.891 30 40 DFEB Cn1ccnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 6369574 LBLWZIOZJLYPOQ-UHFFFAOYSA-N 318.427 2.573 30 40 DFEB COc1cccc(/C=N/Nc2ccc(C(=O)O)cc2)c1OC 5352557 DFAUPNODZLUXMH-LICLKQGHSA-N 300.314 2.848 30 40 DFEB N#Cc1ncn(-c2nc(-c3ccsc3)nc3ccccc23)n1 14272369 YLNCJLACYIKYNN-UHFFFAOYSA-N 304.338 2.811 30 40 DFEB COc1cc(C(=O)O[C@H](C)C#N)cc(OC)c1Br 7269568 FJSHJSMJSPFVDV-SSDOTTSWSA-N 314.135 2.535 30 40 DFEB C[C@@H](C#N)CN(C)Cc1cc2c(cc1Br)OCO2 71824946 SBSSKKZHXAOFSL-VIFPVBQESA-N 311.179 2.769 30 40 DFEB Cc1cc(C)c(C#N)c(NCc2ccc(S(C)(=O)=O)cc2)n1 71953786 FRGQSZQQRZDNIQ-UHFFFAOYSA-N 315.398 2.586 30 40 DFEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Oc2cc(O)ccc21 96930346 PCCRZBGDTNKFIA-WQRHYEAKSA-N 323.348 2.845 30 40 DFEB N#Cc1ccc(N2CCN(C3CCCC3)CC2)c([N+](=O)[O-])c1 32779326 BLCUAXMEZPVZME-UHFFFAOYSA-N 300.362 2.531 30 40 DFEB Cn1ccnc1Cn1c(C#N)cc(N)c1Oc1ccc(F)cc1 225882857 GWZXQCQLPSCLQD-UHFFFAOYSA-N 311.320 2.655 30 40 DFEB CC(C)(C)OC(=O)N1CC[C@H](CNc2ccc(C#N)nc2)C1 195575651 VAUSFXHVNNNIIH-GFCCVEGCSA-N 302.378 2.622 30 40 DFEB C=C[C@@]12c3c4ccc(OC)c3O[C@H]1C(OC)=CC[C@@H]2[C@@H](NC)C4 5732947 PTKRZIVRJKUBBA-MTZMYHNQSA-N 313.397 2.574 30 40 DFEB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC#N)cc1 13768978 FMBWXWJAWGGINB-FGTMMUONSA-N 300.402 2.887 30 40 DFEB Cc1ccsc1CN(C)S(=O)(=O)c1cccc(C#N)c1 8512993 MLDHSGCTNUGZQP-UHFFFAOYSA-N 306.412 2.749 30 40 DFEB N#Cc1c(NC(=O)CSc2nncs2)sc2c1CCC2 7194499 ICIOUXHPLQJAAQ-UHFFFAOYSA-N 322.440 2.691 30 40 DFEB CSC(=S)N/N=C/c1cc(Br)ccc1O 5527648 OLBXCKDZGAFSHV-VZUCSPMQSA-N 305.222 2.726 30 40 DFEB CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)[C@@H]1c1ccccc1 19923243 RTEPCIZTWGBNLH-MRXNPFEDSA-N 317.385 2.786 30 40 DFEB OC1=Nc2cc3c(cc2/C1=N\OCc1ccccc1)OCCO3 10840814 BGRDFPBBSSJJKP-UHFFFAOYSA-N 310.309 2.980 30 40 DFEB O=C(/N=C(\S)Nc1ncn[nH]1)c1ccc(Cl)c(Cl)c1 6511302 NPCVGQLSGOYOGB-UHFFFAOYSA-N 316.173 2.650 30 40 DFEB CCC[C@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2C(C)C 102707912 AOXRGMXPEMMBEN-FIRUKDTASA-N 300.362 2.725 30 40 DFEB CCn1cc(/C=N/N2C(=O)CSC2=S)c2ccccc21 409330816 MXBIRITZMDKWJR-VIZOYTHASA-N 303.412 2.855 30 40 DFEB C=C(C)[C@H]1CC=C(COC(=O)c2cn([C@@H]3CCOC3)nn2)CC1 195580214 ZYWJYJZXSYRPBM-LSDHHAIUSA-N 317.389 2.699 30 40 DFEB CN(C[C@@H]1Cc2ccccc2CO1)C(=O)c1cccc(C#N)c1 225789136 VFRVUDSQUXTBRS-SFHVURJKSA-N 306.365 2.772 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1ccc(Br)s1 96416219 INNXATOJVZRUCX-UHFFFAOYSA-N 312.210 2.555 30 40 DFEB N#Cc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)c1 66797416 JKZINRLKEGIBIR-UHFFFAOYSA-N 306.325 2.554 30 40 DFEB C=C(C)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 72288524 LDKFDLCLQPECBT-UHFFFAOYSA-N 322.474 2.692 30 40 DFEB CC(=O)/C(=N\Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1 16292645 NMBIJMNKBRBXGU-FBMGVBCBSA-N 316.382 2.783 30 40 DFEB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]21 15188750 NZIYZMMELVLAPN-YALNPMBYSA-N 304.349 2.816 30 40 DFEB C=CCCC(=O)N[C@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 585305294 WMKYYAACAUCVLX-LBPRGKRZSA-N 313.323 2.762 30 40 DFEB CCN(Cc1ccc(C#N)cc1F)C(=O)Nc1cc(C)nn1C 47499201 PJOSPHGMPWQAQK-UHFFFAOYSA-N 315.352 2.793 30 40 DFEB N#Cc1ccccc1CN(C[C@@H]1CCCO1)C[C@H]1CCCO1 47774926 PQOIQHAXEKZFIW-HDICACEKSA-N 300.402 2.718 30 40 DFEB CC(C)(C)CC(=O)NCC(=O)[C@H](C#N)c1ccc2ccccc2n1 58218808 SERHRMZTHHLWQQ-CQSZACIVSA-N 323.396 2.963 30 40 DFEB Cc1nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc(C)c1C 9498319 PAKCWGLSDLIKTM-BBRMVZONSA-N 320.462 2.937 30 40 DFEB N#CCCCN1CCC(Cn2cc(Br)cn2)CC1 97084108 SEXNTPZMKZWRCT-UHFFFAOYSA-N 311.227 2.661 30 40 DFEB C#CCOc1ccc(C(=O)N[C@@H](C)CC[C@H]2CCCO2)cc1 95401299 PKONRZJOIWZVGD-GOEBONIOSA-N 301.386 2.776 30 40 DFEB C=CCn1c2c(ccc1=O)CCN(Cc1ccc(OC)cc1)CC2 96196666 AYBMRCGBOGBBNM-UHFFFAOYSA-N 324.424 2.644 30 40 DFEB COc1ccccc1OCC#CCNC(=O)NC1CCCCC1 90610413 DFXODXKATHENFT-UHFFFAOYSA-N 316.401 2.709 30 40 DFEB CC1(C)OB(c2cnc(C(C)(C)C(F)(F)F)nc2)OC1(C)C 606303232 QQMQUKWWIASFGO-UHFFFAOYSA-N 316.132 2.616 30 40 DFEB C=CCOc1ccc([C@H]2CC(=O)Nc3nc(N)sc32)cc1 12363610 GXPASVIGFFLSOV-LLVKDONJSA-N 301.371 2.764 30 40 DFEB COc1ccc(NC=C2C(=O)CC(CC(C)C)CC2=O)cn1 2549794 HMXIGCUKFNNUAJ-UHFFFAOYSA-N 302.374 2.980 30 40 DFEB CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2ccccn2)cc1 32575595 KRHQAFKJZAGHDE-PDGQHHTCSA-N 317.414 2.593 30 40 DFEB CCc1cccc2c(CNCCCc3n[nH]c(N)c3C#N)c[nH]c12 9834679 ZASQGIPOHMVOHZ-UHFFFAOYSA-N 322.416 2.630 30 40 DFEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)N(C)C)c2)c1 58015491 JEROUROWWKGNQP-UHFFFAOYSA-N 322.364 2.967 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 4551531 RVIIAYVBWLHSPT-AWEZNQCLSA-N 305.337 2.550 30 40 DFEB C[C@@](C#N)(NC(=O)CN1CCC[C@@H]1c1cccs1)C1CC1 7018843 PMQYIXWQZNNZNK-CJNGLKHVSA-N 303.431 2.693 30 40 DFEB CCCNC(=O)[C@@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 96412867 NBPBROCSGJVYHF-CQSZACIVSA-N 322.412 2.849 30 40 DFEB N#CCNC(=O)CN[C@@H](c1cccc(Cl)c1)C1CCCC1 96492194 CDKYPEVYNCBFNT-MRXNPFEDSA-N 305.809 2.801 30 40 DFEB N#Cc1ccnc(SC[C@@H](O)COc2ccc(F)cc2)c1 76492929 HOLKBCWGMHNKGF-ZDUSSCGKSA-N 304.346 2.624 30 40 DFEB Cc1cc(/C(O)=N/S(=O)(=O)c2sc(C)nc2C)c(C)o1 83150982 JBBJBUCZMREEGZ-UHFFFAOYSA-N 314.388 2.663 30 40 DFEB CC[C@H](C)n1nc(OCc2cccc(OC)c2)c(C#N)c1N 225833980 IRGQTSCAIYTLCI-NSHDSACASA-N 300.362 2.896 30 40 DFEB N#Cc1ccc(NC[C@@H]2COC3(CCOCC3)O2)cc1Cl 95464302 XQVXNRUZCTVMCR-CYBMUJFWSA-N 308.765 2.546 30 40 DFEB CN(c1cccc(/N=C/c2ccccc2F)c1)S(C)(=O)=O 19855645 KCPPBJGTGHKUPR-GZTJUZNOSA-N 306.362 2.972 30 40 DFEB N#Cc1cccc(NC(=O)CCNC(=O)/C=C/c2ccccc2)c1 8114905 KHRDXFOKBIXOCF-MDZDMXLPSA-N 319.364 2.716 30 40 DFEB Cc1ccc(-c2ccc(/C=N/Nc3nncn3N)o2)cc1Cl 4526092 OZNDODMZFLKYMU-REZTVBANSA-N 316.752 2.660 30 40 DFEB C[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccc(F)cc1)O2 101015568 LKQGWGJPAHASNU-ZQPYQELRSA-N 324.315 2.800 30 40 DFEB COC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2CCC#N 12396273 AEBXXVFFMLZFFM-UHFFFAOYSA-N 310.313 2.700 30 40 DFEB COc1ccc(CCC(=O)N(C)C2(C#N)CCC2)cc1OC 58393852 ROWAHCRMFINWPW-UHFFFAOYSA-N 302.374 2.541 30 40 DFEB CCOc1cc(C#N)ccc1OCC(=O)NCc1cccs1 6126598 LVVRSNZRWYLLTC-UHFFFAOYSA-N 316.382 2.714 30 40 DFEB CNC(=S)N/N=C(\C)c1ccc(N2CCCCCC2)cc1 5688435 NLLQVGCRRQKLAU-QGOAFFKASA-N 304.463 2.885 30 40 DFEB Cc1c(C(=O)N[C@H](C#N)CC(C)C)cnn1-c1ccc(F)cc1 69770262 BMAUUVAIEOJJSF-AWEZNQCLSA-N 314.364 2.988 30 40 DFEB N#Cc1c(F)cccc1N1CCC[C@H]1C(=O)NCc1ccco1 71904090 AHEHULOFYDCEJZ-INIZCTEOSA-N 313.332 2.576 30 40 DFEB N#CC1(CS(=O)(=O)N2CCC[C@@H]2CCc2ccccc2)CC1 97144296 IUBHIKHYYNOAIX-MRXNPFEDSA-N 318.442 2.717 30 40 DFEB N#Cc1cc(F)ccc1N[C@@H]1CCC[C@@H](C(=O)NC2CC2)C1 78265074 LRWZOPYBBZMKIC-IAQYHMDHSA-N 301.365 2.947 30 40 DFEB C=CCN(C)C(=O)NC1CCN(Cc2ccccc2F)CC1 195570611 RHTTYIVRWBGKIL-UHFFFAOYSA-N 305.397 2.618 30 40 DFEB CCCCc1nc(OCC(=O)O)c(C#N)c2c1COC(C)(C)C2 96114726 MZJIFPCJSLMSTL-UHFFFAOYSA-N 318.373 2.611 30 40 DFEB biogenic C#CCNC(=O)c1ccc(N[C@H](C)c2ccccn2)c([N+](=O)[O-])c1 52978424 QNKNDIVZKNRDBR-GFCCVEGCSA-N 324.340 2.526 30 40 DFEB CN/C(C)=C(\C(=O)OC)C(=O)c1ccc(Cl)cc1Cl 100298859 OTSDNXRQUNRWDO-XFFZJAGNSA-N 302.157 2.843 30 40 DFEB Cc1ccc(CCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c(C)c1 103717518 FQJFKXGUPULHNB-MRXNPFEDSA-N 321.380 2.979 30 40 DFEB CCCC1=C2/C(=N/OCC)CC(C)(C)[C@]2(C(=O)OC)C(=O)O1 4073265 DVRGVEDTRGDDLT-FCNRDGCESA-N 309.362 2.579 30 40 DFEB biogenic CCOc1ccccc1OCC(=O)N(C)Cc1cccc(C#N)c1 25100480 CRGMZHWZEUITHK-UHFFFAOYSA-N 324.380 2.994 30 40 DFEB CCN1CCc2nc(NC(=O)c3ccc(C#N)cc3)sc2C1 21295096 QEILLVPHVIWMGP-UHFFFAOYSA-N 312.398 2.645 30 40 DFEB Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 75130624 KRGZUYJJXPAQOM-KRWDZBQOSA-N 322.412 2.815 30 40 DFEB CCOc1c(OC)cc(C#N)cc1C(=O)NCc1ccccc1 408583010 QVMJCJNJDKJKIQ-UHFFFAOYSA-N 310.353 2.896 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CSC[C@@H](O)c1ccccc1 58264130 YXKJEMMJXQNMDK-GDBMZVCRSA-N 306.431 2.508 30 40 DFEB CN(Cc1cccc(C#N)c1)Cn1cc(Br)cn1 49320010 RZRGODRVYGDAKF-UHFFFAOYSA-N 305.179 2.607 30 40 DFEB C[C@H](C#N)OC(=O)CNC(=O)c1sc2ccccc2c1Cl 4288295 RQKLWHTWYBPCKL-MRVPVSSYSA-N 322.773 2.740 30 40 DFEB COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1 4793589 FXSWIMAFJTWDSW-VCHYOVAHSA-N 318.340 2.732 30 40 DFEB C#CCCCCC(=O)N1CCNC(=O)[C@@H]1c1ccccc1Cl 97107315 ONPKHHAPYBFRHS-INIZCTEOSA-N 318.804 2.533 30 40 DFEB C/N=C(\NCCOc1ccccc1)N[C@H]1CC[C@@H](SC)C1 72778354 LZLMWYILSNXJAB-DZGCQCFKSA-N 307.463 2.515 30 40 DFEB N#C[C@@H]1[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 218596666 LWNVZBBTPDYLKE-OAGGEKHMSA-N 301.342 2.905 30 40 DFEB C=CCN1CC[C@]2(CN(Cc3ccc(OC)cc3)C[C@H]2C)C1=O 96201674 WIUMEXOXGKLAIH-DNVCBOLYSA-N 314.429 2.552 30 40 DFEB CCOC(=O)C/C(=N\Nc1ccc(C)cc1[N+](=O)[O-])OCC 16681940 WCRQLCRWMINNIA-DTQAZKPQSA-N 309.322 2.618 30 40 DFEB N#Cc1ccncc1N1CC[C@@H](COc2ccc(C3CC3)nn2)C1 1888846832 YISGEWIPSYUCLX-CYBMUJFWSA-N 321.384 2.526 30 40 DFEB C[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@@]2(C)O[C@@H]2C1 100929372 BZWBYIYAILBAGK-FHLIZLRMSA-N 318.369 2.734 30 40 DFEB C=CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 12348341 PWBRGDNOOQBSIJ-KRWDZBQOSA-N 322.368 2.865 30 40 DFEB Cc1cccc(NC(=O)CO/N=C/c2ccc3c(c2)OCO3)c1 3579211 YIWNUCNIUSQNDB-GIJQJNRQSA-N 312.325 2.713 30 40 DFEB N#Cc1ccc(CN2CCCN(C(=O)c3ccccc3)CC2)cc1 14202128 XJANJRMLCKQYPU-UHFFFAOYSA-N 319.408 2.906 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCCN2Cc2ccccc2C#N)n1 69629487 MFGCNELWZZWLOA-SFHVURJKSA-N 309.417 2.821 30 40 DFEB CCC(=O)N1CC[C@H](Nc2ccc(C(F)(F)F)c(C#N)c2)C1 97145148 KPLCKIYBSFQUNO-LBPRGKRZSA-N 311.307 3.000 30 40 DFEB N#Cc1cnccc1NC(=O)[C@@H]1SCCc2sccc21 95962122 ZGMCNYRBSIEGSZ-CYBMUJFWSA-N 301.396 2.984 30 40 DFEB NC(=O)Cn1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c2ccccc21 409384453 CCZBXKACCLWNOQ-OCKHKDLRSA-N 322.324 2.785 30 40 DFEB C=CCOc1ccc(/C=C2\NC(=S)N(CCC)C2=O)cc1 409076921 BVUKMDPIVQWUTM-KAMYIIQDSA-N 302.399 2.719 30 40 DFEB CCN(C/C(O)=N/S(=O)(=O)c1cccs1)c1ccccc1 91436903 GETGQEBBSQBGNW-UHFFFAOYSA-N 324.427 2.920 30 40 DFEB C[C@H](O)[C@@H]1CCCN(c2ccc(Br)cc2C#N)C1 96008529 POUNLZZDPRVYQZ-WDEREUQCSA-N 309.207 2.918 30 40 DFEB C[C@H]1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1 2781426 WBXOMBPTUTYLIU-VIFPVBQESA-N 300.387 2.730 30 40 DFEB COc1ccc(OC)c(C(=O)/C=C2\C(=O)Nc3ccccc32)c1 547915 REVMWSIPRBTLBV-RAXLEYEMSA-N 309.321 2.922 30 40 DFEB Cc1ccc(NC(=O)CSCC#N)c(OC[C@H]2CCCO2)c1 56303498 OUUWRLLISFWXNX-CYBMUJFWSA-N 320.414 2.748 30 40 DFEB Cc1ccccc1-n1nc(C(=O)N(C)CCC#N)c2c1CCC2 58201608 KCNXLEVSYAOOAQ-UHFFFAOYSA-N 308.385 2.655 30 40 DFEB N#Cc1ccc(C(=O)CN2CCN(c3ccccc3)CC2)cc1 36384530 MJMXDNSRQCQKBY-UHFFFAOYSA-N 305.381 2.563 30 40 DFEB COc1cccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c1 5335744 DIZREQCWLAHBLH-FNORWQNLSA-N 309.321 2.922 30 40 DFEB COc1ccccc1/C=[N+](\[O-])[C@H]1SC(=S)N(C)C1(C)C 4785604 GKLJHXPJLOMUKR-PFSWGADMSA-N 310.444 2.693 30 40 DFEB N#Cc1cnn(C(=O)C[C@@H](c2ccccc2)C(F)(F)F)c1N 69564259 YLJJVMPZRDBRFL-NSHDSACASA-N 308.263 2.713 30 40 DFEB C=CCNC(=O)Nc1ccc(N[C@@H](C)c2nnc(C)o2)cc1 71902420 LBAMOXCNFRFPSE-JTQLQIEISA-N 301.350 2.859 30 40 DFEB Cn1ccc(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1=O 72498959 FZCIEGFEJSCLHR-UHFFFAOYSA-N 321.258 2.528 30 40 DFEB C[C@@H](NCC1(c2cccs2)CCCC1)C(=O)N(C)CCC#N 79030262 DFYCFVYQCVGRAL-CQSZACIVSA-N 319.474 2.910 30 40 DFEB Cc1ccc(C)c(OCCO/N=C(\N)Cc2csc(C)n2)c1 72037220 UJDFIOVEJMFNDQ-UHFFFAOYSA-N 319.430 2.979 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 9194257 LSGLUWLJSWJOJE-DRGSZDLRSA-N 314.772 2.871 30 40 DFEB COc1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1C 100512351 SFCPVHICGDDQCZ-MNDPQUGUSA-N 308.341 2.886 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(F)c1 3232587 LQZOWLNITJVQJQ-CMDGGOBGSA-N 324.311 2.892 30 40 DFEB Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1C 3474504 APUSWYQEOUMXLL-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB C=CCn1cnc2c(oc3nc4c(cc32)COC(C)(C)C4)c1=O 13217773 TURLDEMDSBEWAT-UHFFFAOYSA-N 311.341 2.575 30 40 DFEB N#Cc1ccc(NCC(=O)NCc2ccco2)cc1C(F)(F)F 69739375 WTQJMKKLNMXORD-UHFFFAOYSA-N 323.274 2.898 30 40 DFEB CCc1nc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)no1 72279331 NWEZLBXMBWNHPO-AWEZNQCLSA-N 300.337 2.980 30 40 DFEB N#CCCN(CN1C(=O)C[C@@H]1c1ccccc1)CC(F)(F)F 72312358 UFSFCECJCSTXFU-CYBMUJFWSA-N 311.307 2.695 30 40 DFEB CCNC(=O)c1cccc(CNc2cc(C#N)ccc2[N+](=O)[O-])c1 302206111 KFCLJVNFGRMPRF-UHFFFAOYSA-N 324.340 2.828 30 40 DFEB C=C(Cl)CS(=O)(=O)NCc1cnc(CC(C)C)s1 195578831 IFIVKXRZMNPEDG-UHFFFAOYSA-N 308.856 2.514 30 40 DFEB CC(C)N(CC#CCNC(=O)c1c(F)cccc1F)C(C)C 75164463 ZQNQGFCMAPTJLW-UHFFFAOYSA-N 308.372 2.817 30 40 DFEB OC(=Nc1ncc(C(F)(F)F)[nH]1)c1[nH]nnc1-c1ccccc1 330033225 XTYCSQYCACQQDL-UHFFFAOYSA-N 322.250 2.850 30 40 DFEB Cc1cc(Br)ccc1SCC(=O)N(C)CC#N 58434733 BLJXBRWFKOGZDS-UHFFFAOYSA-N 313.220 2.832 30 40 DFEB C=C(Br)CN(C)C1CCN(c2ccccn2)CC1 79760982 HCISKODCEZCQOB-UHFFFAOYSA-N 310.239 2.891 30 40 DFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 169683736 AXLRTSCFEIFQHV-OLMDQJNFSA-N 306.365 2.883 30 40 DFEB C=CCn1c(SCC(=O)O)nnc1-c1ccccc1Cl 19811338 PLTGRLYAAVIJNZ-UHFFFAOYSA-N 309.778 2.961 30 40 DFEB N#Cc1c(Br)nc(-c2ccc(F)cc2)c(N)c1C#N 78549533 PVCDYYKUJZZTLF-UHFFFAOYSA-N 317.121 2.976 30 40 DFEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCNCC1 3043149 OOQKOBOFTRVKTD-UHFFFAOYSA-N 302.193 2.671 30 40 DFEB CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@H]2c1ccsc1 527095 SNIJZFNUNDBLKA-NSHDSACASA-N 320.370 2.910 30 40 DFEB COc1ccc(CCN2C=C[C@@H](C#N)C(C(C)=O)=C2)cc1OC 1582022 JYXOACNEXGLRQU-HNNXBMFYSA-N 312.369 2.688 30 40 DFEB Nc1nonc1NC1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1 100903274 CVIKDKLVYIEJEA-SECBINFHSA-N 304.737 2.748 30 40 DFEB N#Cc1ccc(OCC(=O)N2CCO[C@H](c3ccccc3)C2)cc1 23896707 IAHHYQNZMUYFDG-SFHVURJKSA-N 322.364 2.537 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1Cl)C(=O)NCC(F)(F)F 57957150 JGCBZXGLLHYPOD-ZETCQYMHSA-N 306.671 2.657 30 40 DFEB Cc1nc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2o1 8110168 YXSQBWHYRGJTSY-UHFFFAOYSA-N 313.338 2.809 30 40 DFEB CC(=O)c1cccc(NS(=O)(=O)c2ccccc2C#N)c1 6623196 NKADFTYJDRIOIN-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc2c(c1)OCCO2 6673814 FCMCEXAPBDDXOH-WOJGMQOQSA-N 312.325 2.992 30 40 DFEB O=c1nc(N/N=C/c2ccc(OCc3ccccc3)cc2)cc[nH]1 4981742 HRVMIGUJPDFULX-UDWIEESQSA-N 320.352 2.795 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1nnc(C(C)(C)C)o1 89736179 SFQHIWVYCRZBCH-UHFFFAOYSA-N 322.372 2.854 30 40 DFEB N#Cc1c(NC[C@@H](CCO)c2ccccc2)nc2ccccn12 97082533 UIXFHXHNQCUKII-OAHLLOKOSA-N 306.369 2.784 30 40 DFEB Cc1cc(N2CCC[C@@H](Oc3ncccc3F)C2)c(C#N)cn1 565476314 OVBLYWGJZCZWMT-CQSZACIVSA-N 312.348 2.844 30 40 DFEB COc1cccc2c1ccn2C/C(O)=N/c1nc(C2CC2)n[nH]1 95478217 WVVDKXYFCKFVRS-UHFFFAOYSA-N 311.345 2.934 30 40 DFEB C[C@H](O[C@H]1CCC[C@@H](C)C1)/C(O)=N/c1nc2ncccn2n1 96407191 MJHBWQRLDHUUDJ-WOPDTQHZSA-N 303.366 2.696 30 40 DFEB CCC[C@@H](C#N)NC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1 96423641 IKNOSOUQRYNZST-HNNXBMFYSA-N 315.417 2.771 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ccc(F)cn2)c(Cl)c1 96004204 AUXNOQLAUIFWEL-UHFFFAOYSA-N 311.725 2.547 30 40 DFEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(F)cc1F 15672408 FMJCWTMXZWLIEP-SGMGOOAPSA-N 320.339 2.857 30 40 DFEB biogenic,in-vitro C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1Cc1ccncc1F 2086934980 UCMJVFQAPZNSFK-HNNXBMFYSA-N 324.403 2.799 30 40 DFEB N#CCSc1nc2ccsc2c(=O)n1Cc1ccco1 3059135 SUAFZTUKHSVSJU-UHFFFAOYSA-N 303.368 2.715 30 40 DFEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc3c(c2)OCCO3)c1 408593455 PPPUPSOSMAYUOW-LICLKQGHSA-N 314.297 2.917 30 40 DFEB COCCn1c(S[C@H](C)C#N)nc2cc(Cl)ccc2c1=O 3437477 NSCVYBWIUQWUCD-SECBINFHSA-N 323.805 2.700 30 40 DFEB N#Cc1c(F)cccc1NCc1cccc(Cn2cncn2)c1 65552078 SRSSCTAHOWCBQE-UHFFFAOYSA-N 307.332 2.949 30 40 DFEB O=S(=O)(NN=C1CCCC1)c1ccc(Br)cc1 5675331 VZNZGXWMYJMUDH-UHFFFAOYSA-N 317.208 2.657 30 40 DFEB O=S(=O)(/N=C(\O)c1nccc2ccccc12)c1cccs1 79101895 YCRPNFMRKNXWBD-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB N#CCCN(Cc1ccccn1)Cc1nc(N)c2ccccc2n1 96501494 QLOMNJIOTZEUFV-UHFFFAOYSA-N 318.384 2.523 30 40 DFEB N#Cc1ccc(CSc2nnnn2-c2cccc(F)c2)cc1 5219913 XATOIMDJNZUQSG-UHFFFAOYSA-N 311.345 2.965 30 40 DFEB C=CCNC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 24448967 VEXDYDXLHADKAN-UHFFFAOYSA-N 313.254 2.946 30 40 DFEB C[C@H]1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1 4275429 DMDYZEXWQXYNCF-VIFPVBQESA-N 304.371 2.571 30 40 DFEB COc1cccc2c1CCCCN2C(=O)c1ccc(C#N)cn1 96484073 QOFQBHSFWOJMOU-UHFFFAOYSA-N 307.353 2.945 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCC[C@H](C)C2)n1 422662 GYSOJQIORBRLAH-NSHDSACASA-N 303.431 2.921 30 40 DFEB COc1ccc(Cl)cc1NCC(=O)NC1(C#N)CCCC1 15289877 WPUAOFKQDHVLAC-UHFFFAOYSA-N 307.781 2.713 30 40 DFEB Cc1ccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1 12655577 GOMRIVXMJUKJHP-UHFFFAOYSA-N 313.313 2.575 30 40 DFEB N#CC1(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)CCOCC1 71908917 SGMUSRJKSZWBLK-UONOGXRCSA-N 304.777 2.632 30 40 DFEB C[C@H]1CN(Cc2cccc(CNc3ncccc3C#N)c2)CCO1 71827969 GXLUJBICIOYPNV-HNNXBMFYSA-N 322.412 2.786 30 40 DFEB N#Cc1ncn(Cc2cn3cc(Cl)cc(Cl)c3n2)c1C#N 97050371 ZPTVUDPUQQVUAA-UHFFFAOYSA-N 317.139 2.629 30 40 DFEB C=CCN1CCN[C@H](Cc2ccc(-c3cccs3)cc2)C1=O 72352853 CCLANEDBIIXTEI-MRXNPFEDSA-N 312.438 2.944 30 40 DFEB C=CCN(Cc1ccon1)S(=O)(=O)c1cccc(Cl)c1 77238548 QAODLVPOIYKGCP-UHFFFAOYSA-N 312.778 2.705 30 40 DFEB N#Cc1csc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCSC2)c1 96460067 QIJZAAWKDMXFSN-CHWSQXEVSA-N 322.455 2.746 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NC[C@@H]2CC(=O)N(C3CC3)C2)c1 97096778 NDTQDDIPMBWKBS-NSHDSACASA-N 323.318 3.000 30 40 DFEB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C#N)cc1 192612 URBVNFMOKFGQRA-GXSJLCMTSA-N 304.396 2.822 30 40 DFEB N#Cc1cccnc1SCC(=O)NCc1ccccc1F 7052705 BXMSEBLJRQYCIC-UHFFFAOYSA-N 301.346 2.501 30 40 DFEB COc1ccc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)cc1 103503983 ISQVATPCTFFQDF-INIZCTEOSA-N 308.337 2.965 30 40 DFEB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccccc1CC#N 22872093 UZRRRMTUIJRPAY-OKILXGFUSA-N 314.385 2.699 30 40 DFEB Cc1ccc(S(=O)(=O)c2oc(C(C)(C)C)nc2C#N)cc1 27755642 FAEMEBOMFDNULE-UHFFFAOYSA-N 304.371 2.985 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1Cl 14109445 HDJVBTXIBQPYNC-HNNXBMFYSA-N 314.728 2.990 30 40 DFEB COc1ccc(OC)c(C(=O)/C=C/c2c(C)nn(C)c2C)c1 6526084 AMTXVLBDWUNQBH-BQYQJAHWSA-N 300.358 2.950 30 40 DFEB N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1 5749937 TYBRMQFJMMFXCF-UHFFFAOYSA-N 300.343 2.689 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 5958434 QKFBWIPXOFEBPD-LLVKDONJSA-N 311.297 2.872 30 40 DFEB CC[C@H](Cc1ccc(C)cc1)NS(=O)(=O)CC1(C#N)CC1 97144474 OJMRUVKADWFOIQ-OAHLLOKOSA-N 306.431 2.539 30 40 DFEB Cc1nc(C#N)c(C#N)n1Cc1csc(-c2ccccn2)n1 97165540 COGXVUXZFYPJCL-UHFFFAOYSA-N 306.354 2.502 30 40 DFEB N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CCC2)CC1 95393348 HKLGBZQULFSRCN-UHFFFAOYSA-N 320.396 2.555 30 40 DFEB COc1cc2c(cc1OC)C(=O)/C(=C/c1cnn3cccnc13)C2 95472879 RNCLREZXHIORKT-KPKJPENVSA-N 321.336 2.569 30 40 DFEB CC(C)[C@H]1CN(C(=O)NCc2cccc(C#N)c2)CCS1 76084960 HWXFRCBWPMYPNW-OAHLLOKOSA-N 303.431 2.841 30 40 DFEB N#Cc1cc(C(F)(F)F)ccc1NCc1ccc(C(N)=O)o1 95965314 MRZQBCMOQIFYTJ-UHFFFAOYSA-N 309.247 2.881 30 40 DFEB Cc1ccnc(NC(=O)c2cncc(Br)c2)c1C#N 79055795 YSAZETIGVVIFJW-UHFFFAOYSA-N 317.146 2.672 30 40 DFEB NC(=S)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408889165 FHGNXSXTNYDTSQ-GIDUJCDVSA-N 324.749 2.675 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)C(=O)Nc1cccc2ccccc12 189109706 BUAHDTBSACBXDU-ZDUSSCGKSA-N 309.369 2.786 30 40 DFEB N#Cc1ccc(OC[C@H](O)COc2cccc(F)c2F)cc1 95439070 CQAWCIWUBPMYEX-LBPRGKRZSA-N 305.280 2.655 30 40 DFEB CC(C)(C)[C@@](O)(Cn1cncn1)[C@@H]1O[C@@H]1c1ccc(Cl)cc1 13540312 YVNIRBJLXROXNQ-IIAWOOMASA-N 321.808 2.849 30 40 DFEB Cc1ccc(OC/C(N)=N/OC(=O)c2ccnc(Cl)c2)cc1 4280817 WBCVDIKKIBYZBU-UHFFFAOYSA-N 319.748 2.551 30 40 DFEB N#Cc1ccncc1N1CC[C@H](COc2ccc(C3CC3)nn2)C1 1888846833 YISGEWIPSYUCLX-ZDUSSCGKSA-N 321.384 2.526 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1 495349 RJQBDHLIXYZTSF-UHFFFAOYSA-N 300.387 2.816 30 40 DFEB CCOc1cc(C(=O)N(C)CCC#N)cc(OCC)c1OCC 60617304 ZOWFKCPMTIVTQH-UHFFFAOYSA-N 320.389 2.868 30 40 DFEB C#CCOc1c(CC=C)cc(/C=C2\C(=O)ON=C2C)cc1OC 409078585 ILNOTIXRUKDRIB-GDNBJRDFSA-N 311.337 2.752 30 40 DFEB Cc1c(C)c2cc(C(=O)/C=C/N(C)C)c(O)c(C)c2oc1=O 12898688 ZWFCTGPTYBCYPB-VOTSOKGWSA-N 301.342 2.682 30 40 DFEB biogenic CCN(CC)C(=O)CSc1nnc(S[C@@H](C)C#N)s1 7777269 HGGQRZKFSQDERT-QMMMGPOBSA-N 316.477 2.503 30 40 DFEB CC1(C)C/C(=N/O)[C@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 13154401 RPUNRBFUGUBOBN-GJRBHXFNSA-N 321.377 2.625 30 40 DFEB CC(=O)/N=C(/N=C(/C)O)Nc1nc(C)c2cc(C)c(C)cc2n1 13536862 YMMNGMZUSWRTAQ-UHFFFAOYSA-N 313.361 2.846 30 40 DFEB CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1cccc(C#N)c1 4499187 PBRWFBWLDRAQJX-BOPFTXTBSA-N 305.337 2.674 30 40 DFEB COCCCN(Cc1ccncc1)C(=O)c1ccc(C#N)cc1 71882985 JNAWTBXLJASFEW-UHFFFAOYSA-N 309.369 2.632 30 40 DFEB CCCS(=O)(=O)/N=C(\O)Cc1csc(C(C)(C)C)n1 78868921 ZSBOTOCCPPMOEG-UHFFFAOYSA-N 304.437 2.679 30 40 DFEB C[C@H]1CN([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@H](C)S1 83213897 IMAJYGBGZGLDBA-GMXVVIOVSA-N 321.471 2.551 30 40 DFEB CCCCCCCc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 95686749 KFAOVNJKUSSKSR-UHFFFAOYSA-N 314.385 2.949 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1ccco1 12409820 YHUYNCCQJRQCJQ-GFCCVEGCSA-N 300.318 2.885 30 40 DFEB COc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)cc1 96316072 CPHWARAENVYTNF-UHFFFAOYSA-N 320.366 2.592 30 40 DFEB N#Cc1ccc(NC(=O)CCC(=O)Nc2ccc(C#N)cc2)cc1 142605 DZLQDPCWZMOVCV-UHFFFAOYSA-N 318.336 2.787 30 40 DFEB C/C(=N\O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 104248660 MRCWNYYSRXPLTO-XNTDXEJSSA-N 320.326 2.626 30 40 DFEB CN(C)[C@@H]1CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1 108526197 WSMBACUGVNHYGW-GOSISDBHSA-N 313.445 2.633 30 40 DFEB Cc1cc(C)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1 22115448 PZAONHLNBNXCGX-UHFFFAOYSA-N 316.405 2.627 30 40 DFEB Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@H](C)C#N 75109169 VLGBYECCTMLUGW-SNVBAGLBSA-N 300.362 2.625 30 40 DFEB C=C1[C@H](O)[C@]23C[C@H](O)[C@H]4C(C)(C)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@@H]1C3 100145206 OUDUFOYDAUOXPD-XPPXYVKCSA-N 320.473 2.888 30 40 DFEB C=C(Cl)COC(=O)c1ccc2c(c1)nc(C)c(=O)n2CC 21736927 YDFPPBFQYOGZJQ-UHFFFAOYSA-N 306.749 2.634 30 40 DFEB C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1 58160684 MOSKPSCMGVVJRE-UHFFFAOYSA-N 310.405 2.680 30 40 DFEB N#CCOc1ccccc1/C=N/N=C/c1ccccc1OCC#N 2101780 WOTNNVLJTUUQJG-JFMUQQRKSA-N 318.336 2.944 30 40 DFEB N#Cc1cc(C(=O)c2ccco2)c2nc3ccccc3n2c1N 6589184 RBYGYEPVPPCADF-UHFFFAOYSA-N 302.293 2.765 30 40 DFEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1ccc(C#N)cc1F 69929892 SSWIEYSFLHNZRF-MSOLQXFVSA-N 315.392 2.673 30 40 DFEB C=C(Cl)CNC(=O)Nc1ccc(CC(=O)NC(C)C)cc1 72290911 ORSYACVJLZOGEY-UHFFFAOYSA-N 309.797 2.628 30 40 DFEB COc1ccc(CN/N=C/c2cccc([N+](=O)[O-])c2)cc1OC 20195962 FDPUROZVXXMUCL-LICLKQGHSA-N 315.329 2.736 30 40 DFEB C#C[C@H](NC(=O)Cc1c[nH]c2cccc(Cl)c12)[C@@H]1CCCO1 521394285 YMBFFNILFZTNPR-ZFWWWQNUSA-N 316.788 2.661 30 40 DFEB COC(=O)[C@](C)(CN[C@H]1CCC[C@H](C#N)C1)c1ccccc1 194843753 SXJPNFLYRQIQCA-QILLFSRXSA-N 300.402 2.789 30 40 DFEB C[C@H](NC(=O)NCc1cn2ccccc2n1)c1ccc(C#N)cc1 48016821 OHDNSXYPRLKOEA-ZDUSSCGKSA-N 319.368 2.766 30 40 DFEB CCOc1cc(C#N)cc(I)c1OC 5953417 WMOHOZGKYALXMA-UHFFFAOYSA-N 303.099 2.570 30 40 DFEB CCOC(=O)C/C(=N/c1cc([N+](=O)[O-])ccc1Cl)OC 100817105 NYFNIJQXKPTJDP-KAMYIIQDSA-N 300.698 2.878 30 40 DFEB COc1cc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C#N)ccc1O 551100 XTIZMPCMQOYJEN-LDYMZIIASA-N 320.395 2.528 30 40 DFEB C#CCNC(=O)[C@H](C)Nc1ccc(Oc2ccccc2C#N)cc1 58183012 NOANGEZHOSXIMT-AWEZNQCLSA-N 319.364 2.900 30 40 DFEB C/N=C(/S)N(C)[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO 13545034 ODKJBJQHYBADBK-MLGOLLRUSA-N 316.426 2.729 30 40 DFEB COc1cc(SC)ccc1C(=O)N(CCC#N)CCC#N 4740442 APOFONDKBBKOHZ-UHFFFAOYSA-N 303.387 2.687 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](NCc3cccnc3)C2)c(F)c1 68991539 PFPZUXPVEBMGEV-MRXNPFEDSA-N 310.376 2.851 30 40 DFEB COc1ccc(Br)c(C(=O)OCCCC#N)c1N 71922221 XOVOSTLCINJUQQ-UHFFFAOYSA-N 313.151 2.500 30 40 DFEB N#Cc1cccnc1N[C@@H]1CCc2nnc(-c3ccccc3)n2C1 95999428 MCAREJPRLCIACB-OAHLLOKOSA-N 316.368 2.639 30 40 DFEB COc1ccc(NC(=O)COc2ccccc2/C=N\O)cc1 409379287 VSMFQOOOAXLWAM-YVLHZVERSA-N 300.314 2.521 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)C3[C@H]4CCCC[C@H]34)CC2)cc1 195532230 UTLYAVZTCASILB-ROUUACIJSA-N 323.440 2.639 30 40 DFEB C[C@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(C#N)cc1 97236995 WSPFUXFVJZEZPD-JTQLQIEISA-N 311.297 2.663 30 40 DFEB CCN(Cc1cccc2c1OCCO2)C(=O)c1ccccc1C#N 95408460 GSQJJZHVPIXYRT-UHFFFAOYSA-N 322.364 2.992 30 40 DFEB CCN(CCn1c(C)csc1=O)Cc1ccc(C#N)cc1F 47725137 HBPOISIOFKPBKO-UHFFFAOYSA-N 319.405 2.751 30 40 DFEB COc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1[N+](=O)[O-] 32217 YPXNHXBZTHCXMV-RAXLEYEMSA-N 324.292 2.948 30 40 DFEB [N-]=[N+]=Nc1ccc(C(N)=O)c(S(=O)(=O)Cc2ccccc2)c1 15240412 DHVFOQZNHXEHSZ-UHFFFAOYSA-N 316.342 2.701 30 40 DFEB N#CCOc1ccc(NC(=O)c2cc(Br)c[nH]2)cc1 26502253 XGHQBUBGKSCMLI-UHFFFAOYSA-N 320.146 2.932 30 40 DFEB C=CCn1c(C)cc(C(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C 4548852 UTQOMVIPAGXIDM-UHFFFAOYSA-N 316.361 2.895 30 40 DFEB CC(=O)N[C@H](CC(=O)Nc1ccc(C#N)cc1)c1ccccc1 6638038 JXKUZYQDFMNLIZ-QGZVFWFLSA-N 307.353 2.764 30 40 DFEB COc1ccc(CN/N=C(\C)c2cc(O)ccc2O)cc1OC 216059751 LOQMWSGJALAZDG-YBFXNURJSA-N 316.357 2.629 30 40 DFEB CCSc1nc(N)c(C#N)c(COc2ccc(C)cc2)n1 223686219 LAKWWOLFRPHMPJ-UHFFFAOYSA-N 300.387 2.930 30 40 DFEB C=CCO[C@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1ccccc1 96200423 UBPQQPBQCCXJNA-ROUUACIJSA-N 323.396 2.505 30 40 DFEB COc1ccccc1N1CCN(c2nc(C)cc(C)c2C#N)CC1 19117523 ILZJAHZTDQAWJP-UHFFFAOYSA-N 322.412 2.905 30 40 DFEB N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1 1140139901 GSIAXGRJCQYQBU-UHFFFAOYSA-N 323.371 2.542 30 40 DFEB N#Cc1ccccc1N/C=C\c1nnnn1-c1ccc(F)cc1 100662191 GZEJQZLAHNTKPD-KTKRTIGZSA-N 306.304 2.756 30 40 DFEB C#CCOc1ccc(NC(=O)N(C)C2CCC(CO)CC2)cc1 83855513 ZLRAKSDUNZYXEO-UHFFFAOYSA-N 316.401 2.713 30 40 DFEB N#CCCCCN1C(=O)N[C@@]2(CCCc3sccc32)C1=O 12983877 WLPSQFTVVOKEBE-OAHLLOKOSA-N 303.387 2.525 30 40 DFEB O=S(=O)(N/N=C/c1ccsc1)c1ccc(Cl)cc1 6333311 BROJJTDSVLFDDU-NTUHNPAUSA-N 300.792 2.714 30 40 DFEB N#C[C@@H](C(=O)Nc1ccccc1)c1nccn1CC(F)(F)F 89845642 SCLNLLQTEMSESR-LLVKDONJSA-N 308.263 2.691 30 40 DFEB CC(C)(C)[C@H](C#N)NC(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12 95443252 MQPJVZGVKWRWRO-AWEZNQCLSA-N 314.345 2.673 30 40 DFEB Cc1nn2cccnc2c1C(=O)OC[C@@H](C#N)Cc1ccccc1 79024051 KWNRECZBCIRTEZ-OAHLLOKOSA-N 320.352 2.577 30 40 DFEB CC#CC(=O)Nc1ccc(-n2nncc2-c2ccccc2)cc1 669385409 HQHAAOXARHDONM-UHFFFAOYSA-N 302.337 2.896 30 40 DFEB COC(=O)[C@@H](N[C@@H]1CC(C)(C)OC1(C)C)c1cccc(C#N)c1 132566635 JWUXAVWIFBYURY-CABCVRRESA-N 316.401 2.708 30 40 DFEB C=CCOC[C@H]1CCC[C@@]12CN(C(=O)c1ccoc1C)CCO2 96160886 SJWOFGZAPYHMKO-CRAIPNDOSA-N 319.401 2.802 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1ccc(Br)cc1C 96416209 DDHBBMLFJIQOKR-UHFFFAOYSA-N 320.208 2.802 30 40 DFEB COc1ccccc1[C@H]1C2=C(C[C@H](C)CC2=O)Nc2ncnn21 14607510 ZMNNMKTXTPZKLP-QFYYESIMSA-N 310.357 2.555 30 40 DFEB Cc1ccc(CNC(=O)[C@H](C#N)C(=O)CCc2ccco2)cc1 101162208 BIWGLSOWJGPJJT-MRXNPFEDSA-N 310.353 2.546 30 40 DFEB C(=N\CC/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 104120115 GJBNWJVYCBWNPK-KFSYKRRRSA-N 324.336 2.682 30 40 DFEB CN(Cc1ccc2c(c1)OCO2)c1ccc(C#N)cc1[N+](=O)[O-] 12522447 NXKYTXLIXJTHMU-UHFFFAOYSA-N 311.297 2.832 30 40 DFEB N#Cc1cccc(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)c1 24813400 OILZVDTXNRYZML-INIZCTEOSA-N 305.381 2.815 30 40 DFEB N#Cc1ccc(NC[C@H](O)COc2cccc3ccccc23)nc1 57265189 ZSTTYVZNCLMIJB-INIZCTEOSA-N 319.364 2.958 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3ccccc23)c1 36067578 WDWYLZBXOSYHBX-QGMBQPNBSA-N 309.285 2.690 30 40 DFEB Cc1nc(C2(NC(=O)c3cccc(C#N)c3)CCCCC2)no1 12741938 PCLJNSFWNPITJY-UHFFFAOYSA-N 310.357 2.839 30 40 DFEB CO/N=C/c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1 17696724 QMQIIWOFMRMTRN-RQZCQDPDSA-N 319.313 2.634 30 40 DFEB CCN(c1cccnc1)S(=O)(=O)c1cc(Cl)ccc1C#N 89977074 ACVIMKUXPWMEFK-UHFFFAOYSA-N 321.789 2.822 30 40 DFEB N#C[C@@H]1CCCC[C@@H]1OC(=O)c1csc(-c2cnccn2)n1 76020547 JCBJLYVQEHSKKL-GWCFXTLKSA-N 314.370 2.839 30 40 DFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)C[C@H]2O 118933249 KYGUQDTWUBBBSD-PPXQIISCSA-N 304.430 2.850 30 40 DFEB CN(C)/C(N)=N/CCc1cc(Cl)ccc1Br 151403352 ZUCOMNUABJAJMK-UHFFFAOYSA-N 304.619 2.521 30 40 DFEB N#Cc1ccc(OCN2C(=O)c3ccccc3C2=O)c(Cl)c1 18963596 FIFYSOYMMFUFRY-UHFFFAOYSA-N 312.712 2.844 30 40 DFEB Cc1cc(C)c(C#N)c(Sc2nnnn2-c2ccccc2)n1 109089 RSKBCKOKIWYWIR-UHFFFAOYSA-N 308.370 2.697 30 40 DFEB N#Cc1ccc(Cl)cc1NCc1cccc(OCC(N)=O)c1 91484848 RPPOZHMRDWASGN-UHFFFAOYSA-N 315.760 2.688 30 40 DFEB O=C1CSC(=S)N1/N=C/c1cc(Cl)c(O)c(Cl)c1 409329217 CHPFXPAFAVWVCN-QLKAYGNNSA-N 321.210 2.893 30 40 DFEB O=C(Nc1ccccc1C#Cc1ccccc1)N1CC[C@H](O)C1 96446067 TYMIGYKLUOLQNE-KRWDZBQOSA-N 306.365 2.685 30 40 DFEB Cc1ccc(NC(=O)CCNc2ncc(C#N)cc2Cl)nc1 71899541 YCKUVDBSONAEDT-UHFFFAOYSA-N 315.764 2.751 30 40 DFEB CCOc1cc2c(cc1/C=N/c1ccc(OC)nc1)OCO2 409100764 SBVVGXHPZPYYCH-CAOOACKPSA-N 300.314 2.968 30 40 DFEB Cn1c([C@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21 38146049 SCFIBXYDOUNGHB-CYBMUJFWSA-N 320.308 2.972 30 40 DFEB N#Cc1ccc(CN2CCN(Cc3cccc(O)c3)CC2)cc1 81010918 AOVMOJGIAFNHKT-UHFFFAOYSA-N 307.397 2.582 30 40 DFEB CC(C)[C@@H](CNc1c(F)cc(C#N)cc1F)N1CCN(C)CC1 96429129 GAZFHBISUZMVEH-MRXNPFEDSA-N 322.403 2.520 30 40 DFEB CC(C)(C)OC(=O)N1CCC(O)(C#Cc2ccccc2)CC1 95951367 IFHVXDKLOUPVSO-UHFFFAOYSA-N 301.386 2.800 30 40 DFEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@]21C 4991308 RDUNBMAAHIFRCA-UEDNIHKISA-N 312.409 2.583 30 40 DFEB COC(=O)c1sc(NC(=O)c2ccccc2)c(C#N)c1C 484417 YYPKRABQAFIMPY-UHFFFAOYSA-N 300.339 2.967 30 40 DFEB CC[C@@H]1S/C(=N/N=C\c2ccc(N(CC)CC)cc2)NC1=O 59488416 NAUUKMGUOSGZKF-FMNVXAMXSA-N 318.446 2.864 30 40 DFEB COc1ccc(OC)c(-c2c3c([nH]c(=O)c2C#N)CCCC3)c1 41545018 KUKSNZMKWDJSNX-UHFFFAOYSA-N 310.353 2.810 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1c(C)noc1C)C2 107711633 SCICPNYKZJMYTH-MSOLQXFVSA-N 320.433 2.865 30 40 DFEB N[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O 68591408 GFJMSKLXNWMAMV-REOHCLBHSA-N 323.567 2.526 30 40 DFEB CCN(CC#N)C(=O)c1cnc(SC)n1-c1ccccc1 58003402 HEPMISSCLXJWEU-UHFFFAOYSA-N 300.387 2.580 30 40 DFEB COc1ccccc1[C@H](C)NCC(=O)Nc1ccccc1C#N 58164022 JPWSWZORWTXQSL-ZDUSSCGKSA-N 309.369 2.856 30 40 DFEB COc1ccc(OC)c2c1CN(c1ccc(C#N)cc1)C[C@@H]2O 44891789 RGZKLXGVHHZJTC-HNNXBMFYSA-N 310.353 2.629 30 40 DFEB N#Cc1ccc(NC(=O)CCNC(=O)c2ccco2)cc1Cl 3339504 GCKGOJCBTXLZFQ-UHFFFAOYSA-N 317.732 2.563 30 40 DFEB C=CCn1c(N)nnc1SCC(=O)c1ccc2c(c1)CCC2 12986952 KDOUCXLYZVFZIH-UHFFFAOYSA-N 314.414 2.510 30 40 DFEB CCN1CCOC1=C1C(=O)CC(c2ccc(Cl)cc2)CC1=O 20800868 VUGCFPCDAKAWAU-UHFFFAOYSA-N 319.788 2.919 30 40 DFEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1cccc(F)c1 5354686 ZHDQCLVUHZGPNI-DHDCSXOGSA-N 311.312 2.924 30 40 DFEB C[C@@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1cccc(C#N)c1 89905156 RQEOPURDKFONIP-CYBMUJFWSA-N 318.332 2.516 30 40 DFEB C[C@H](O)CC(C)(C)CNC(=O)C(C)(C)c1cccc(C#N)c1 87423927 CRTAFIHFCSRUQA-ZDUSSCGKSA-N 302.418 2.749 30 40 DFEB C[C@@H](Oc1cc(Cl)cc(Cl)c1)/C(O)=N/S(C)(=O)=O 66229807 DVBDDVZNTQDXAY-ZCFIWIBFSA-N 312.174 2.677 30 40 DFEB CN(Cc1ccc(C#N)cc1Br)Cc1nccn1C 97233202 HOUSYQIHYSKHTP-UHFFFAOYSA-N 319.206 2.686 30 40 DFEB C[C@@H](NS(=O)(=O)N(C)C1CCCCC1)c1ccc(C#N)cc1 30360107 LOIRGELQYGLZGC-CYBMUJFWSA-N 321.446 2.718 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCc1cccc(F)c1 10101244 QQGIWSKMOLSOQO-CYBMUJFWSA-N 312.344 2.824 30 40 DFEB Fc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1F 3228931 IUFLSBNQWBMIGJ-VXLYETTFSA-N 305.353 2.963 30 40 DFEB Cc1noc(C)c1CN1CCN([C@H](C#N)c2ccccc2)CC1 80908230 ZNDDJUXKIDHDIC-GOSISDBHSA-N 310.401 2.674 30 40 DFEB CCOc1ccc(N/N=C2/C(=N)N(c3ccccc3)N=C2N)cc1 16948996 ZJJZWZFLKDNFNY-ZYJFRINYSA-N 322.372 2.623 30 40 DFEB Cc1ccsc1CN/C(=N/C1CC1)NCCc1ccccn1 75583468 NHNFEYZIAUIJRM-UHFFFAOYSA-N 314.458 2.892 30 40 DFEB CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)[C@H]1COc2ccccc21 71905094 DFZPXOVMLCCFDT-YPMHNXCESA-N 311.403 2.884 30 40 DFEB N#CCCn1ncc2c(Nc3ccc4c(c3)CCC4)ncnc21 97200062 VBCAZSAGAZLEPU-UHFFFAOYSA-N 304.357 2.972 30 40 DFEB CCOC(=O)[C@]1(C(C)(C)C)C(=O)ON2Cc3ccccc3[C@H]21 38337802 XXPJCTOCUJDBRS-GUYCJALGSA-N 303.358 2.611 30 40 DFEB Cc1c(-c2ccnc(N/N=C/c3ccc(F)s3)n2)cnn1C 225390760 WLHGGKGWUIZKCR-REZTVBANSA-N 316.365 2.832 30 40 DFEB CS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccc(Cl)cc1 95097897 BRHRZWMTGAERRL-UHFFFAOYSA-N 324.814 2.966 30 40 DFEB CC(=O)c1c[nH]c(C(=O)OCc2cn3ccccc3c2C#N)c1 89291822 LJTYWVVLCKVEKP-UHFFFAOYSA-N 307.309 2.699 30 40 DFEB C=CCNC(=S)OCCN1CCCC[C@@H]1c1cccnc1 5631258 NWCSVYHOADOQOS-OAHLLOKOSA-N 305.447 2.686 30 40 DFEB biogenic,in-vitro CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc1 12347206 UQUGGJVEBPSEMO-CQSZACIVSA-N 324.384 2.746 30 40 DFEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1O 5585848 GTXRHJCARPJGTL-LZYBPNLTSA-N 302.290 2.540 30 40 DFEB Cc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)cc1 96316071 BUIZSQRWHFKMKK-UHFFFAOYSA-N 304.367 2.892 30 40 DFEB CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@@H]2c1ccsc1 527094 SNIJZFNUNDBLKA-LLVKDONJSA-N 320.370 2.910 30 40 DFEB CCOC(=O)COc1cccc(NC(=O)c2ccc(C#N)cc2)c1 32034974 KZZNTDZXOIQRSD-UHFFFAOYSA-N 324.336 2.752 30 40 DFEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)OC)ccc21 8958784 AHSCUQXGPRMVRV-UHFFFAOYSA-N 304.346 2.803 30 40 DFEB COC(=O)c1ccc(C(=O)OC)c(/N=C\c2ccccc2O)c1 57412020 ICZQBRRHCOIHBN-ZDLGFXPLSA-N 313.309 2.716 30 40 DFEB CN(C)c1ccc(/C=N/CC[C@@]2(O)CCOC(C)(C)C2)cc1 18100657 QPHSRJBKKPFDLL-UIMCMNAESA-N 304.434 2.882 30 40 DFEB CC(C)(C#N)c1ccc(NS(=O)(=O)C[C@H]2CCCCO2)cc1 71920790 DHRKWHPQZIDFLE-OAHLLOKOSA-N 322.430 2.799 30 40 DFEB C[C@@H]1CCC[C@@](C#N)(NC(=O)c2cccc3c2OCCO3)C1 96408494 ZNAFPKHRTUQYFO-SJKOYZFVSA-N 300.358 2.660 30 40 DFEB CCOc1ccc2c(c1)C[C@@H](C(=O)[C@H](C#N)c1ccccn1)CO2 72270445 NQZMUWWUHDNKPP-GDBMZVCRSA-N 322.364 2.908 30 40 DFEB CN(C)c1ccc(/C=C2\SC(=O)N(CCC#N)C2=O)cc1 32597703 OQIUQIMBENVGML-RAXLEYEMSA-N 301.371 2.703 30 40 DFEB CN(Cc1ccccc1)c1nn(-c2ccc(F)cc2)nc1C#N 256049334 ZKTWONJKTSBQIN-UHFFFAOYSA-N 307.332 2.914 30 40 DFEB Cc1ccsc1[C@@H]1C2=C(C[C@@H](C)CC2=O)Nc2ncnn21 19959631 MBKAXXASJMJRBP-OQPBUACISA-N 300.387 2.916 30 40 DFEB Cc1cccc(OC[C@@H]2CCCN(c3cccnc3C#N)C2)n1 1775996017 QZUGCVJGNTZPTI-OAHLLOKOSA-N 308.385 2.952 30 40 DFEB C[C@@H]1CCc2c(sc(NC(=O)C3=COCCO3)c2C#N)C1 4275428 DMDYZEXWQXYNCF-SECBINFHSA-N 304.371 2.571 30 40 DFEB Cc1csc(C2=C(N)N(Cc3ccccc3Cl)CC2=O)n1 13733225 OLDQLWFTZGNBSQ-UHFFFAOYSA-N 319.817 2.817 30 40 DFEB C/C(Cn1nc(C)cc1C)=N\OCC(=O)Nc1cccc(C)c1 40554244 CXATVQPNDJCDHA-XSFVSMFZSA-N 314.389 2.840 30 40 DFEB CN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)C1(C#N)CCC1 66336186 YDEFKRGIMWMHAC-UHFFFAOYSA-N 314.345 2.687 30 40 DFEB Cc1nn(C)c(Cl)c1[C@@H]1CCCN1c1ncccc1C#N 72276543 XCPILBDXPSDCGP-LBPRGKRZSA-N 301.781 2.990 30 40 DFEB CN(C[C@H]1CCCN1c1ncccc1C#N)C(=O)OC(C)(C)C 78564095 CNJHVDKEUIJMPU-CQSZACIVSA-N 316.405 2.789 30 40 DFEB N#C[C@@H](COC(=O)c1ccn2cncc2c1)Cc1cccs1 195550503 HQLUICADHRHOPM-LBPRGKRZSA-N 311.366 2.935 30 40 DFEB C=CCN1CCN(Cc2csc(C)n2)Cc2cccnc21 96198879 YTPOUHFBYQKIHB-UHFFFAOYSA-N 300.431 2.855 30 40 DFEB CCn1ncc2c(C(=O)OCC#N)cc(-c3cccs3)nc21 11300978 FRQGXJVRCGOMJN-UHFFFAOYSA-N 312.354 2.860 30 40 DFEB COc1cc(/C=N\O)ccc1OCC(=O)Nc1ccc(F)cc1 106407230 RFIAGPTXMWKUOC-NVMNQCDNSA-N 318.304 2.660 30 40 DFEB C[C@](C#N)(NC(=O)COc1ccccc1C(F)(F)F)C1CC1 48290146 VGOOXQPCMRNUIB-CQSZACIVSA-N 312.291 2.893 30 40 DFEB Cc1cc(-c2nnc(S)n2/N=C/c2ccccc2Cl)[nH]n1 5625939 YTDITBLMMKSMJP-VIZOYTHASA-N 318.793 2.801 30 40 DFEB COc1ccc(NCC(=O)NC2(C#N)CCCC2)cc1Cl 15294121 CLWMNTLAYSSFPB-UHFFFAOYSA-N 307.781 2.713 30 40 DFEB COc1ccc(CN(CC2CC2)c2ccc(C#N)nn2)c(OC)c1 225703060 IZVJEVGSEXDZOV-UHFFFAOYSA-N 324.384 2.782 30 40 DFEB C#CCn1/c(=N\C(=O)c2cc(C)no2)sc2cccc(F)c21 101135186 XCVGFUSJVUNUSY-BMRADRMJSA-N 315.329 2.513 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(CO)CC[C@@H]12 4804539 XWGLOZHVEKQPQY-YLXRRXKZSA-N 304.430 2.852 30 40 DFEB Cc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(O)c([N+](=O)[O-])c1 6796528 COQUSXDBBNMLNC-FRKPEAEDSA-N 312.285 2.529 30 40 DFEB C#CCN1CCC(C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1 58290647 KMGMXSFSUYYXRW-OAHLLOKOSA-N 324.346 2.751 30 40 DFEB Cc1[nH]nc(O)c1[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H](C#N)CC#N 4730215 WPXAZVUQSAQXCY-RISCZKNCSA-N 311.301 2.517 30 40 DFEB COc1ccc(Nc2nccnc2C#N)cc1Br 75496551 WMZPGOZKDLAGKN-UHFFFAOYSA-N 305.135 2.863 30 40 DFEB Cc1nccn1[C@@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1 71870615 CMPSDMMXXYFFLK-OAHLLOKOSA-N 300.406 2.829 30 40 DFEB CCc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)o1 71804864 AYLOVAUURPSMFY-UHFFFAOYSA-N 323.396 2.672 30 40 DFEB CC(C)CN/C(=N/Cc1cccs1)NCCCn1ccnc1 73272038 CLTGIRWLYDJVQA-UHFFFAOYSA-N 319.478 2.726 30 40 DFEB COCC(=O)Nc1cccc(NCc2cc(C#N)ccc2F)c1 75094685 ZJMXSJRZXYXXLB-UHFFFAOYSA-N 313.332 2.894 30 40 DFEB CC(C)(NC(=O)c1ccc(C#N)cn1)c1ccc([N+](=O)[O-])cc1 79630556 OITBTGDMFXSSKU-UHFFFAOYSA-N 310.313 2.527 30 40 DFEB Cc1nc([C@@H]2CCCN2CCCOc2ccc(C#N)cc2)no1 75573032 BDGSKAIMJIHGPZ-INIZCTEOSA-N 312.373 2.856 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](C(=O)NC3CCCCC3)C2)nc1 58180067 QRNNELDFOADHOV-OAHLLOKOSA-N 312.417 2.619 30 40 DFEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccc(F)cc2)CC1 100965994 AAVITEKHCNORNJ-RGPURRJGSA-N 303.381 2.576 30 40 DFEB CCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 3474576 KCNFUTUJBJXIDO-UHFFFAOYSA-N 308.337 2.916 30 40 DFEB CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 6603703 LZWCONRIXNXLGA-JOYOIKCWSA-N 323.393 2.540 30 40 DFEB C[C@@H](O)CN[C@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 97034410 FLNJIZKAZHULBB-ZIAGYGMSSA-N 323.396 2.842 30 40 DFEB Cc1cnn([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)c1 71185968 BPOJBNDXLOUFKA-OAHLLOKOSA-N 300.406 2.829 30 40 DFEB CCN(Cc1ccc(C#N)cc1F)C(=O)CC1(O)CCCC1 72963039 IPJFXXMKRZHXJE-UHFFFAOYSA-N 304.365 2.741 30 40 DFEB NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 48436 XAKRMGNNFYSNMA-GIDUJCDVSA-N 324.749 2.675 30 40 DFEB N#Cc1nccnc1N1CCC[C@@H](c2nc3ccccc3o2)C1 301157911 GKTDIFBKMNHVNI-GFCCVEGCSA-N 305.341 2.873 30 40 DFEB COc1ccc(NC(=S)C(=O)Nc2ccccc2C#N)cc1 124421 XONHCNMUXOCGJS-UHFFFAOYSA-N 311.366 2.945 30 40 DFEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2ccc(F)cc2)C1=O 58290079 GBFBHTGGPJBEAN-GOSISDBHSA-N 323.327 2.665 30 40 DFEB Cc1ccc2occ(/C=N/c3cc(=O)[nH]c(=S)[nH]3)c(=O)c2c1 100964107 DXEZHBKNEDRYHY-OMCISZLKSA-N 313.338 2.598 30 40 DFEB C=CCCS(=O)(=O)N[C@@H](c1cccc(F)c1)c1ccccn1 95980119 TXAVSNBODBIFJT-INIZCTEOSA-N 320.389 2.806 30 40 DFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N(C(C)C)C1CC1 65532710 QGFHVPXSXPZUAU-UHFFFAOYSA-N 302.422 2.746 30 40 DFEB CC(C)Oc1cc(CN(c2ccc(C#N)nn2)C2CC2)ccn1 95945006 UUTQHIRLMUEQQN-UHFFFAOYSA-N 309.373 2.699 30 40 DFEB COc1ccc([C@@H](CNc2oc(C)nc2C#N)N(C)C)cc1 27792990 VTOKSVVRFNSIIS-OAHLLOKOSA-N 300.362 2.578 30 40 DFEB COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c(OC)c1 32016202 LNUNRFUIERJJGH-GXDHUFHOSA-N 309.321 2.922 30 40 DFEB N#C[C@@H](NC(=O)C1CCN(CC(F)F)CC1)C1CCCCC1 253418627 VWPNTPJZVCFSMU-CQSZACIVSA-N 313.392 2.552 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1CCO[C@H]1CCCCO1 194716997 VGTRGXRJJQSYKB-INIZCTEOSA-N 312.373 2.668 30 40 DFEB CSc1nc(NC[C@@H](C)O)c(C#N)c(-c2ccccc2)n1 19820766 KHYCIWXCGJJMLP-SNVBAGLBSA-N 300.387 2.530 30 40 DFEB O=CN1CCN([C@@H]2CCCCCCCCCC/C2=N/O)CC1 5621498 NFOHEQBJOGPBFR-FXBHHXAOSA-N 309.454 2.874 30 40 DFEB Cc1nc(C)c(C(=O)NCCNc2cccc(F)c2C#N)s1 53468710 GIVYGDZJSIMUFU-UHFFFAOYSA-N 318.377 2.613 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)COc2ccccc2[N+](=O)[O-])n1 7782518 SFKVAPIHVUSUBH-JTQLQIEISA-N 317.326 2.615 30 40 DFEB C/C(=N/NC(=S)Nc1ccc(N(C)C)cc1)c1ccccn1 8648877 JOANQZDYMSKTFC-UNOMPAQXSA-N 313.430 2.858 30 40 DFEB Cc1ncc(C/N=C/c2ccc(Br)cc2)c(N)n1 100183524 IHSFCEZLIKWORC-OMCISZLKSA-N 305.179 2.749 30 40 DFEB COc1cc(/C=C/C(=O)c2cnn(C)c2C)cc(OC)c1OC 6527524 WLTDWSQMVSNGSD-VOTSOKGWSA-N 316.357 2.650 30 40 DFEB C[C@H]1CCC[C@](C#N)(NC(=O)c2cccc3c2OCCO3)C1 96408497 ZNAFPKHRTUQYFO-SJCJKPOMSA-N 300.358 2.660 30 40 DFEB C[C@H](Oc1ccccc1Br)C(=O)N[C@H](C#N)C1CC1 95395713 FZDHLLCFXNBRSN-JOYOIKCWSA-N 323.190 2.635 30 40 DFEB CC/N=C(\NCC)NCc1ccc(N2CCCCCC2)nc1 66243479 OTTDWHZXIWCODX-UHFFFAOYSA-N 303.454 2.537 30 40 DFEB C=CCOc1c(I)cc(F)cc1C=O 225271583 WGFDCCMJKGVQEB-UHFFFAOYSA-N 306.074 2.808 30 40 DFEB N#C[C@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225665221 LWNVZBBTPDYLKE-ARFHVFGLSA-N 301.342 2.905 30 40 DFEB Cc1cc(Cl)ccc1S(=O)(=O)Nc1ccc(C#N)cn1 96433477 LIFVFVGDDZQTEA-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB N#Cc1cccc(N2C[C@]3(CCN(c4nccs4)C3)CC2=O)c1 96238874 OUUUTMFMVAJOJA-QGZVFWFLSA-N 324.409 2.648 30 40 DFEB C#CC[C@@H](CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 583651206 IZWILDFQLAPMHH-LBPRGKRZSA-N 315.373 2.631 30 40 DFEB COc1cccc([C@H](CNC(=O)c2cccc(C#N)c2)OC)c1 96389765 TUOZHONFKOBHRP-KRWDZBQOSA-N 310.353 2.684 30 40 DFEB N#Cc1ccc(NCCNC(=O)c2ccc(Cl)s2)nc1 40512301 ADKIUZIRIRXSLX-UHFFFAOYSA-N 306.778 2.510 30 40 DFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2O 4026294 YLTCTXBDDHSLCS-KOUJMVCDSA-N 304.430 2.852 30 40 DFEB endogenous,in-man Cc1nn(Cc2c(Cl)ccc3cccnc23)c(=O)c(C#N)c1C 42153784 DDRSGDGNFSIWHJ-UHFFFAOYSA-N 324.771 2.982 30 40 DFEB N#Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1 12973507 OEIUYGCEPSTIEC-UHFFFAOYSA-N 313.382 2.768 30 40 DFEB O=S(=O)(c1ccc(NN=C2CCCC2)nc1)N1CCCCC1 7780627 PSDNYXNMINHBQU-UHFFFAOYSA-N 322.434 2.598 30 40 DFEB CCn1c(SCC(=O)N(C)CCC#N)nc2ccccc21 4484463 QDAQIDIUEKNNNU-UHFFFAOYSA-N 302.403 2.520 30 40 DFEB N#Cc1cc(N/N=C/c2ccccc2F)c([N+](=O)[O-])cc1C#N 4524336 SQEQWUXUMAYDNH-DJKKODMXSA-N 309.260 2.923 30 40 DFEB Cc1[nH]nc(C(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c1C 75299880 UBSWFNOFSXYFMS-JKSUJKDBSA-N 308.385 2.939 30 40 DFEB Cc1nn(C)c(Cl)c1[C@H]1CCCN1C[C@H](C#N)CCC#N 75605464 YLHRFYKKXHLFTC-QWHCGFSZSA-N 305.813 2.962 30 40 DFEB N#C[C@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CCOC1 79545722 XIZYKTFUXYDRFT-KWQFWETISA-N 316.254 2.503 30 40 DFEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)O 22865846 SZUSTNHUKRYPBX-UHFFFAOYSA-N 314.322 2.526 30 40 DFEB CC(C)[C@H](NC(=O)CSCC#N)c1ccc2c(c1)OCCO2 36760322 LOWSPHYSHJSHSR-INIZCTEOSA-N 320.414 2.528 30 40 DFEB N#Cc1c(Cl)nsc1NCCCOC[C@H]1CCCO1 96429091 USQDQPJWJIQESN-SECBINFHSA-N 301.799 2.666 30 40 DFEB N#CCCN(CCC#N)C(=O)CNc1cc(F)ccc1Cl 96470235 HRFOKHPGUSKLME-UHFFFAOYSA-N 308.744 2.547 30 40 DFEB O=S(=O)(/N=C(\O)c1cc2cccc(F)c2o1)c1cccnc1 97103745 LTMINKNHDCMFEX-UHFFFAOYSA-N 320.301 2.660 30 40 DFEB CC(C)[C@@H](Sc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCO1 95425880 HBUUJXRLCARLNW-GOEBONIOSA-N 318.442 2.970 30 40 DFEB CCC[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2C(C)C 5904189 AOXRGMXPEMMBEN-GMZLATJGSA-N 300.362 2.725 30 40 DFEB C=C(C)C(=O)N1CC2(C[C@H](Nc3ccc(OC)cc3)CS2)C1 2056224850 ZEYCJVMGSMZTMC-AWEZNQCLSA-N 318.442 2.770 30 40 DFEB C=CCN1CCO[C@@H]2CCN(Cc3ccc(F)c(F)c3)CC[C@@H]21 2055745918 QADMGZUFWXAEQX-ZWKOTPCHSA-N 322.399 2.816 30 40 DFEB COCCOC(=O)CSc1nc2ccc(C)cc2cc1C#N 4125324 CDVNNCGUWYUBCB-UHFFFAOYSA-N 316.382 2.697 30 40 DFEB Cc1cc(Br)cn(Cc2cccc(C#N)c2)c1=O 57835803 PVDJLPIIJSVSJO-UHFFFAOYSA-N 303.159 2.839 30 40 DFEB COCCOc1ccc(CNc2snc(Cl)c2C#N)cn1 44976377 RVZFCBQDBLMZBF-UHFFFAOYSA-N 324.793 2.700 30 40 DFEB C=CCSCC(=O)NC[C@H]1CCN(c2ccccc2OC)C1 58369304 CVGUNQBJEVKTMT-CQSZACIVSA-N 320.458 2.557 30 40 DFEB COC(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1 48813204 CGRMMOQYVLRSEC-CYBMUJFWSA-N 319.320 2.840 30 40 DFEB N#CCN(CC(=O)Nc1ccc(Cl)cc1)Cc1cccnc1 69812379 MQDPPJBUUGFOGN-UHFFFAOYSA-N 314.776 2.699 30 40 DFEB Cc1nc([C@H]2CCCN2CCCOc2ccc(C#N)cc2)no1 75573033 BDGSKAIMJIHGPZ-MRXNPFEDSA-N 312.373 2.856 30 40 DFEB C=CCC/C(O)=N/S(=O)(=O)c1c(C)nn(CC(C)C)c1C 97107221 KSXAQFWWZVHDLJ-UHFFFAOYSA-N 313.423 2.767 30 40 DFEB Cc1ccc(S(=O)(=O)C[C@H](C)Nc2cccc(C#N)n2)cc1 131094017 WUKWPVKEMWHCHL-ZDUSSCGKSA-N 315.398 2.536 30 40 DFEB N#Cc1ccc([C@H](O)Cn2ccnc2[C@@H](O)c2ccccc2)cc1 195562204 YWQHYZZVRPUKLU-MSOLQXFVSA-N 319.364 2.570 30 40 DFEB N#Cc1ccc(CNC(=O)c2ncnc3ccsc23)s1 1585419220 MHOWZOQGZWMALN-UHFFFAOYSA-N 300.368 2.554 30 40 DFEB N#Cc1nccnc1Nc1ccc(NC[C@@H]2CCCO2)c(F)c1 96417339 DWYKZJUKDCDHKF-LBPRGKRZSA-N 313.336 2.822 30 40 DFEB COc1ccccc1[C@@H](CNC(=O)c1cccc(C#N)c1)OC 96384443 LPKBKXRTHBNFPA-QGZVFWFLSA-N 310.353 2.684 30 40 DFEB N#C/C(=N\Nc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1 5729135 WVAYDMXHOUHCIA-KGENOOAVSA-N 305.297 2.601 30 40 DFEB CCOCCOC(=O)c1ccc(/C(N)=N/C2CCCCC2)cc1 1704868 KHGWUGPNXJSQQZ-UHFFFAOYSA-N 318.417 2.918 30 40 DFEB COc1ccc(OC)c(NC(=O)CNc2cccc(C#N)c2)c1 4904597 XRYCJTOVDABZEZ-UHFFFAOYSA-N 311.341 2.626 30 40 DFEB COc1ccc(N/N=C(\C=O)C(=O)c2ccc(OC)cc2)cc1 100364243 KSFJYVVQRVCXRQ-KNTRCKAVSA-N 312.325 2.554 30 40 DFEB CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCC/C2=N\O)N1O 13098281 GZPXOZCSZNZVLW-XDPMZMSMSA-N 309.391 2.631 30 40 DFEB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1ccccc1C#N 65593261 LIOVZWFPGCJYLM-SUMWQHHRSA-N 305.381 2.926 30 40 DFEB CN(C)c1ccc(/C=N/N=C2/C(=O)N(C)c3ccccc32)cc1 5694618 GTXTYONVPNFJOE-PVYFLZRGSA-N 306.369 2.552 30 40 DFEB C/N=C(/NCCc1ccccn1)NC[C@@H](C)Cc1cccs1 80646520 MYLIVCCLNLTXNW-AWEZNQCLSA-N 316.474 2.729 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1Cc1ccc(C#N)cc1F 69929890 SSWIEYSFLHNZRF-QZTJIDSGSA-N 315.392 2.673 30 40 DFEB COc1ccccc1-c1c(C(C)C)nn2c(N)c(C#N)cnc12 20636045 DSQOKSKKFWOWOL-UHFFFAOYSA-N 307.357 2.982 30 40 DFEB COc1cc(Br)ccc1C(=O)N(C)C1(C#N)CCC1 96005832 YHADDUZPFHUUSX-UHFFFAOYSA-N 323.190 2.976 30 40 DFEB Cc1nc2c(c(=O)o1)[C@@H](c1ccccc1)C1=C(CCCC1=O)O2 35327042 FGKYJIZSHNMFRZ-AWEZNQCLSA-N 309.321 2.875 30 40 DFEB CCN(CC)[C@@H]1CS(=O)(=O)OC2=C1CCCc1ccccc12 31760534 DYNUARQSAVSHHB-MRXNPFEDSA-N 321.442 2.804 30 40 DFEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCC1 82051305 JQYDLNMBBDOHSZ-GJWPJNNNSA-N 319.445 2.609 30 40 DFEB biogenic Cc1cc(C)c(C(=O)OC[C@H](C#N)Cc2ccccc2)c(=O)[nH]1 195561545 XBRJKCBDJJAKMT-HNNXBMFYSA-N 310.353 2.531 30 40 DFEB CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)N=c1cc[nH]cc1C#N 331290880 OZAQBVMPOLESQG-INWMFGNUSA-N 301.390 2.688 30 40 DFEB COc1ccccc1OCC#CCNC(=O)Nc1cccs1 90730172 BBGNKLQZNLXLAB-UHFFFAOYSA-N 316.382 2.961 30 40 DFEB COc1ccc(Br)cc1/C=N/n1c(C)nnc1C 228389 KPQHCOZTSINBRV-VGOFMYFVSA-N 309.167 2.548 30 40 DFEB C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(N(C)C)cc1 14607474 JCLVRHCQOBGPPR-DIFFPNOSSA-N 323.400 2.612 30 40 DFEB COC(=O)c1ccoc1CO/N=C/c1cc(OC)ccc1OC 32899448 UGDRTOSBOXHLLY-RQZCQDPDSA-N 319.313 2.634 30 40 DFEB CN(Cc1ccc(C#N)cc1F)C[C@@H]1COc2ccccc2O1 53899165 BAVVBOUXBYEKBL-OAHLLOKOSA-N 312.344 2.969 30 40 DFEB N#Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 3282305 DGKTUPGEDIWWBA-UHFFFAOYSA-N 313.225 2.594 30 40 DFEB Cc1cc(NC(=O)c2ccc3ccccc3n2)n(CCC#N)n1 58193114 JBYYSEFFRJAAJP-UHFFFAOYSA-N 305.341 2.906 30 40 DFEB C[C@H](C#N)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 10886327 NZAQNFUXUKNYOV-LLVKDONJSA-N 313.332 2.959 30 40 DFEB COc1cccc(C[C@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])c1 95414932 MBSWUHDGISLHAW-NSHDSACASA-N 312.329 2.913 30 40 DFEB C#Cc1cccc(NCC(=O)NCc2ccccc2COCC)c1 95417943 GRDQGDXHSLQVIP-UHFFFAOYSA-N 322.408 2.933 30 40 DFEB C[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCC2 3583765 IAMMBXXZEGDFAN-LLVKDONJSA-N 303.431 2.921 30 40 DFEB Cc1noc2c1[C@H](c1ccc(O)c(O)c1)C1=C(CCCC1=O)N2 13692105 IIEDILMSNBTWKL-HNNXBMFYSA-N 312.325 2.959 30 40 DFEB C#CCCN1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1 95446705 UCRHWHAGOSLDSQ-UHFFFAOYSA-N 324.424 2.551 30 40 DFEB Cc1n[nH]c(C)c1/C=C/C(=O)c1cccc(N2CCOC2=O)c1 65562952 RDJJVKWFIDZJEX-VOTSOKGWSA-N 311.341 2.879 30 40 DFEB C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C#N)cc1 7986969 IVTMYPBCNWITBR-LLVKDONJSA-N 310.309 2.693 30 40 DFEB CN(C)c1nnc(Sc2cc(C#N)ccc2[N+](=O)[O-])s1 302226702 WFNXDXWDFUDSBX-UHFFFAOYSA-N 307.360 2.535 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)[C@@H]3[C@H]4CCCC[C@H]43)CC2)cc1 253370681 UTLYAVZTCASILB-BWTSREIZSA-N 323.440 2.639 30 40 DFEB N#Cc1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 16489144 SWMXNNMEEYDFFE-UHFFFAOYSA-N 308.341 2.793 30 40 DFEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc([N+](=O)[O-])o1)CO2 16929226 STSOJDQRBGNWNT-TWGQIWQCSA-N 301.254 2.855 30 40 DFEB N/C(=N/N=C\c1cccc(Br)c1)c1ccccn1 6244356 AANSEVHVCTXAKM-MFOYZWKCSA-N 303.163 2.584 30 40 DFEB C=CCOc1ccc(C(=O)NCCc2csc(C)n2)cc1 23098355 MVLATUUPKGUJSM-UHFFFAOYSA-N 302.399 2.989 30 40 DFEB N#Cc1cccnc1N1CCN(Cc2ccc(Cl)cc2)CC1 23674261 JLFAYVMLOZVQNF-UHFFFAOYSA-N 312.804 2.929 30 40 DFEB N#CCCn1cc(C(=O)O)c(-c2ccc(Br)cc2)n1 3356861 JVQOABMDVPBXPA-UHFFFAOYSA-N 320.146 2.924 30 40 DFEB N#Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 12775804 JCNYNKZRSIERQY-UHFFFAOYSA-N 319.364 2.933 30 40 DFEB COc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(C#N)cc2)cc1 13187388 BICGTLYMDRDAAT-MRXNPFEDSA-N 324.336 2.513 30 40 DFEB C=C(C)CN1C(=O)N[C@@](C)(c2ccccc2Br)C1=O 9690078 VPBKJIYJNFWNBK-AWEZNQCLSA-N 323.190 2.792 30 40 DFEB CC1(C)COCCN1C(=O)CCCCOc1cccc(C#N)c1 71894075 FBBNVIRHFRYSPM-UHFFFAOYSA-N 316.401 2.745 30 40 DFEB CC(C)N(CCO)C(=O)Nc1cccc(C#Cc2ccccn2)c1 97113267 QCJTXWQWEDDJOM-UHFFFAOYSA-N 323.396 2.716 30 40 DFEB C/N=C(/NCc1ccc(C)cc1OCc1ccco1)NC1CC1 195537539 LDDOJHDZFPRRCG-UHFFFAOYSA-N 313.401 2.994 30 40 DFEB CN(C)CCSc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 97104685 DRGQLKBITWWLDC-UHFFFAOYSA-N 302.359 2.668 30 40 DFEB COc1cc(C#N)cc(Cl)c1OC[C@H]1CCNC(=O)CC1 580421156 NNYOELOLJLEBQE-SNVBAGLBSA-N 308.765 2.515 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)C1=CCCC1)C2 96039722 AZJACQMXWPMDDE-WMZOPIPTSA-N 305.418 2.697 30 40 DFEB CN/C(=N/S(=O)(=O)c1cc(C)ccc1C)c1ccccc1 2476221 HMGXAOWLWBITNI-UHFFFAOYSA-N 302.399 2.658 30 40 DFEB CC(C)NC[C@@H](O)CON=C1c2ccccc2-c2ccccc21 5553932 OEGWPRNLYDDOKP-CQSZACIVSA-N 310.397 2.795 30 40 DFEB O=C1CN2C(=C1c1ccccc1)NC(=O)c1cc(Cl)ccc12 103526056 XSCKXUXSEBMHJD-UHFFFAOYSA-N 310.740 2.841 30 40 DFEB COCc1ccccc1CNC(=O)NCC#Cc1ccccc1 32802812 LSRRDWMEALVBLT-UHFFFAOYSA-N 308.381 2.684 30 40 DFEB Cn1/c(=N\C(=O)CNc2ccc(C#N)cc2)sc2ccccc21 102775904 HJQOAFBCKDERLX-LVZFUZTISA-N 322.393 2.651 30 40 DFEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)c1ccc(Cl)cc1 103503491 JOIGSYWYBXUDRF-OAHLLOKOSA-N 312.756 2.979 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 103100288 WRLLMOAUODYLER-KFWWJZLASA-N 312.369 2.866 30 40 DFEB Cc1nnc(N2CCCN(Cc3ccccc3)CC2)c(C#N)c1C 24055403 URTCDYKKANOPJR-UHFFFAOYSA-N 321.428 2.677 30 40 DFEB CCNC(=O)[C@@H]1CCCN([C@H](C#N)c2c(F)cccc2Cl)C1 106802507 HNUYJBCZYNDKAD-BXUZGUMPSA-N 323.799 2.892 30 40 DFEB N#Cc1cccnc1NC[C@H](O)c1ccc(OC(F)(F)F)cc1 57854947 XOHYYMLJXFCHJU-ZDUSSCGKSA-N 323.274 2.997 30 40 DFEB CC[C@]1(C)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O 3307801 JLWHGCXLCMAKID-DKFVHQPUSA-N 311.341 2.600 30 40 DFEB CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC 408929754 NNPFWCFSCYBXMR-YOXRYGNQSA-N 306.387 2.626 30 40 DFEB CC(C)=CC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 68533060 VAASAASMBHLCFX-CQSZACIVSA-N 301.365 2.749 30 40 DFEB N#Cc1ccc(NCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 65522901 PJRRAQYDJRREPN-LBPRGKRZSA-N 311.307 2.771 30 40 DFEB N/C(=N/C[C@H](c1cccs1)N1CCCC1)NCc1ccco1 72280329 ZOFNKYTXOISFSZ-CQSZACIVSA-N 318.446 2.583 30 40 DFEB CCn1ncc2c1CCC[C@@H]2NCc1ccc(OC)c(C#N)c1 72298386 LLSAMOYRSYNYOO-INIZCTEOSA-N 310.401 2.950 30 40 DFEB C#CCN(Cc1cccc(C)n1)C(=O)c1c(C)nn(CCC)c1C 89960620 UACOMOQNGDERNC-UHFFFAOYSA-N 324.428 2.889 30 40 DFEB C=CCN1C(=O)C2(CCCCC2)N[C@H]1c1cc(C#N)n(C)c1C 78784948 QTSAITDFXWHDLB-MRXNPFEDSA-N 312.417 2.525 30 40 DFEB N#CCN(Cc1ccccc1)Cc1ncn(-c2ccccc2)n1 95983391 UYMUXUORAXKZOY-UHFFFAOYSA-N 303.369 2.793 30 40 DFEB C=C(C)CN(CC)C(=O)NCc1ccc(S(C)(=O)=O)c(C)c1 95965796 AIIQHJFDMYIPAE-UHFFFAOYSA-N 324.446 2.506 30 40 DFEB CCc1sc([C@H](C)NS(=O)(=O)[C@@H](C#N)CC)cc1C 89280322 RFGMRZFRFVSBLM-WDEREUQCSA-N 300.449 2.902 30 40 DFEB CC1(C)OB(c2ccc(SC(F)(F)F)nc2)OC1(C)C 521399530 YFRGTXMBWRBOLL-UHFFFAOYSA-N 305.130 2.993 30 40 DFEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)N[C@H](C)CC)CC2 96217896 OYBJIVZAONTVKV-PBHICJAKSA-N 307.438 2.528 30 40 DFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCC[C@H]1C 43508651 FFCKCXVDQLPYAO-CYBMUJFWSA-N 302.422 2.747 30 40 DFEB Cc1nc(O)nc(SCCCOc2ccccc2)c1C#N 32754563 BUAZEHYVOHLMKH-UHFFFAOYSA-N 301.371 2.924 30 40 DFEB CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 32966729 USUPMAVPKQECEY-MRXNPFEDSA-N 322.364 2.860 30 40 DFEB N#Cc1cccc(C(=O)c2ccccc2CN2CCOCC2)c1 43211422 VMMLDWPGQWRSSM-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB Cc1cc(NC(=O)/C=C/c2ccc(C#N)cc2)n(CCC#N)n1 58191300 UIOXKUFYHYTBMZ-BQYQJAHWSA-N 305.341 2.629 30 40 DFEB N#Cc1ccc(CN2C(=O)N[C@H](CCc3ccccc3)C2=O)cc1 3480438 PCOMHMUXIAMGRL-QGZVFWFLSA-N 319.364 2.611 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1 3474531 OIRAZJNSMXNHQG-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB Cc1c(Cl)cc(S(=O)(=O)/N=C(\O)C(C)C)cc1[N+](=O)[O-] 48518801 VFLFNVDTDONGLG-UHFFFAOYSA-N 320.754 2.858 30 40 DFEB COc1ccc(CCCC(=O)N[C@@]2(C#N)CCSC2)cc1F 83953146 QWDFRTCZBNWOCS-MRXNPFEDSA-N 322.405 2.672 30 40 DFEB Cc1cc(C(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)cc(=O)[nH]1 97083026 PFOHSAKTGBQQAX-NSHDSACASA-N 321.258 2.587 30 40 DFEB Cc1cnn(-c2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2F)c1 78997128 SYHMTQRFPQAZKQ-UHFFFAOYSA-N 309.304 2.772 30 40 DFEB CC(C)(C)C(=O)N1CCC[C@H](C(=O)[C@@H](C#N)c2ccccn2)C1 78442056 LRSOLTMDPHFLEE-KBPBESRZSA-N 313.401 2.543 30 40 DFEB Cn1ccnc1Cn1c(C#N)cc(N)c1Sc1ccccc1 225887818 WHKQDJOMTWOBRX-UHFFFAOYSA-N 309.398 2.875 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cccc(C)n1)C2 96039612 BHSDCLDGXPDNRE-RTBURBONSA-N 316.445 2.964 30 40 DFEB N#Cc1c(F)cccc1NCc1ccc(COCCO)c(F)c1 95394303 CNAFUTZUNGREHF-UHFFFAOYSA-N 318.323 2.957 30 40 DFEB N#Cc1cccn(Cc2c(F)cccc2Br)c1=O 92893649 JDIKPXIRDRLSBR-UHFFFAOYSA-N 307.122 2.670 30 40 DFEB N#Cc1ccc(C(=O)N2CCC[C@H](COc3ccncc3)C2)cc1 1775970640 IPXNDVFYGDYPRH-INIZCTEOSA-N 321.380 2.884 30 40 DFEB N#Cc1cccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)c1 32912083 UAQLQHOFQQORMH-LJQANCHMSA-N 319.408 2.953 30 40 DFEB CO[C@@H](CNC(=O)NCc1ccc(C#N)cc1)c1ccccc1 45577727 ZJEDDKJGPSVNEY-KRWDZBQOSA-N 309.369 2.745 30 40 DFEB CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1CC 206357 DVECROSMSJDOOG-UHFFFAOYSA-N 315.398 2.922 30 40 DFEB C[C@H]1CN(Cc2ccccn2)CC[C@H]1Nc1ncccc1C#N 106930621 XGGQGEOVFNGGCF-WMLDXEAASA-N 307.401 2.671 30 40 DFEB C#CCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C 26260741 DVCZUFNZOJCGTR-UHFFFAOYSA-N 308.341 2.635 30 40 DFEB CCN(C[C@H](C)C#N)C[C@H](O)c1ccc(Br)cc1 69980096 QOXXMLNTYPTYPT-RISCZKNCSA-N 311.223 2.964 30 40 DFEB COC[C@H](NCc1ccc(C#N)cc1Br)C1CC1 97110070 WTXZITOIZGBDEV-AWEZNQCLSA-N 309.207 2.835 30 40 DFEB CCSCc1ccnc(NC(=O)c2cc(C#N)cn2C)c1 95445874 HKBTXYSHPRIHGF-UHFFFAOYSA-N 300.387 2.797 30 40 DFEB C=CCNC(=O)N(C)C1[C@@H](C)CN(Cc2ccccc2)C[C@@H]1C 84705619 YDCNHBMRRIPFMS-HOTGVXAUSA-N 315.461 2.970 30 40 DFEB N/C(=N/C[C@H](c1ccco1)N1CCCC1)N1CCCCCC1 95966459 FPMMXNQAQSWMAD-OAHLLOKOSA-N 304.438 2.607 30 40 DFEB C=CCOC[C@H]1C[C@H]2OCCN(Cc3ccc(OC)cc3)[C@@H]2C1 96250429 UBWIQQSATYOPCN-BHIYHBOVSA-N 317.429 2.877 30 40 DFEB CC(C)c1cc2cccnc2n1CCC(=N)NOC(=O)C1CC1 12327901 AOGWOUAQNHLYRZ-UHFFFAOYSA-N 314.389 2.985 30 40 DFEB N#Cc1ccc(N2CCN(c3nsc4ccccc34)CC2)nc1 1888903817 NJXXGYQPXLGMJT-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB N#Cc1ccc(N2CCCN(C[C@H](O)c3ccccc3)CC2)cc1 46086219 HJKRKQAFKMYEHH-FQEVSTJZSA-N 321.424 2.804 30 40 DFEB C[C@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1ncccc1C#N 75140124 XGGQGEOVFNGGCF-YOEHRIQHSA-N 307.401 2.671 30 40 DFEB CCOc1c(I)cc(C#N)cc1OC 370860 YKHYHBHUFJCQEY-UHFFFAOYSA-N 303.099 2.570 30 40 DFEB N#Cc1cn(CC(=O)NC2CC2)c2ccc(Br)cc12 555718 DQRCSAMKYCGQHI-UHFFFAOYSA-N 318.174 2.554 30 40 DFEB CCCCCCCCOC(=O)NCCCC[C@H](N)C(=O)O 104199716 ARYQWVKPOYFAII-ZDUSSCGKSA-N 302.415 2.655 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccn(Cc2ccccn2)n1 68905045 GWYRFAPOBQWSML-UHFFFAOYSA-N 320.312 2.850 30 40 DFEB N#Cc1cccc(CN2CCC[C@@H]2c2nnc3ccccn23)c1 44874296 RCDDXNJQNXBZJE-MRXNPFEDSA-N 303.369 2.938 30 40 DFEB Cc1ccc([C@@]2(C)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1 3362729 AQAIMRPPAONXOL-LJQANCHMSA-N 319.364 2.834 30 40 DFEB COc1ccc(C(=O)N[C@@H](C#N)CC(C)C)cc1OC(F)F 69538246 IMHVUWRBSJJYPV-LLVKDONJSA-N 312.316 2.965 30 40 DFEB CCc1nc([C@H]2CCCN2Cc2ccc(F)cc2C#N)no1 72255060 YUCRMZXQDLVFKP-CQSZACIVSA-N 300.337 2.980 30 40 DFEB Cc1ccc(CNc2ncn(Cc3ccc(C#N)cc3)n2)nc1 195573376 UTTUHEIGFPRJSF-UHFFFAOYSA-N 304.357 2.514 30 40 DFEB Cc1nn(C)c(C)c1CC(=O)Nc1cc(C#N)cn1C(C)(C)C 96404848 RQZKOTWLBLATIO-UHFFFAOYSA-N 313.405 2.646 30 40 DFEB COc1ccc(CN2CC[C@H]2CNc2ccc(C#N)nc2)cc1 528140131 PIMKXYWKMUDVRT-KRWDZBQOSA-N 308.385 2.648 30 40 DFEB COc1ccc(-c2nnc(S)n2/N=C\c2ccco2)cc1 4680124 RHKSYYKHPATWJK-DHDCSXOGSA-N 300.343 2.718 30 40 DFEB CCOc1ccccc1N[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C 40461255 ZLDCJACBKWCYTE-SUMWQHHRSA-N 303.406 2.940 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)c1cc(F)ccc1OC 4493971 AGZHJSDBMSAZIN-UHFFFAOYSA-N 315.300 2.976 30 40 DFEB C=CCN(C(=O)c1ccc(C)[nH]c1=O)[C@@H]1CCc2ccccc21 75122104 OPNKOMCWMVQBHF-QGZVFWFLSA-N 308.381 2.999 30 40 DFEB C#CCN1CCC(C(=O)NCCc2ccc3ccccc3c2)CC1 57170586 FLPGFVQRYFJDNX-UHFFFAOYSA-N 320.436 2.844 30 40 DFEB CCCCCSC(=N)N/N=C/c1cccc(C(=O)O)c1O 1781087 LBVWOXPHJTXADR-CXUHLZMHSA-N 309.391 2.872 30 40 DFEB C=CCNC(=O)COC(=O)C(c1ccccc1)c1ccccc1 3402208 VRLCLQVXWIDMIQ-UHFFFAOYSA-N 309.365 2.664 30 40 DFEB N#Cc1ccc(NC(=O)COc2ccc3nccnc3c2)cc1 13942996 RJNJYUYAAWWHGI-UHFFFAOYSA-N 304.309 2.519 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN2Cc2cc(C#N)ccc2F)n1 69629819 CSULIBXSDMJTPM-MRXNPFEDSA-N 313.380 2.570 30 40 DFEB Cc1cc(C)c(C=Nn2c(O)nc3ccccc3c2=O)c(C)c1 409353664 PGSQNWLMZHKXOO-UHFFFAOYSA-N 307.353 2.910 30 40 DFEB C=CCc1cc(/C=N/n2c(C)nnc2S)cc(OCC)c1O 408855902 AAHXNQAQVIISGD-CXUHLZMHSA-N 318.402 2.590 30 40 DFEB COCCOc1c(N)cc(C#N)n1Cc1ccccc1Cl 225876069 CZSNXOXDLAUABM-UHFFFAOYSA-N 305.765 2.669 30 40 DFEB CS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 52332785 GCEOQRPMPZAKLR-UHFFFAOYSA-N 318.310 2.662 30 40 DFEB N#Cc1ccc(NCCC(=O)N2CCCc3ccccc32)nc1 52385237 WAQZMRKNJAVHTN-UHFFFAOYSA-N 306.369 2.735 30 40 DFEB N#Cc1cccc(C(=O)N2CCN(Cc3cccs3)CC2)c1 23735295 KCTPLACHGFFILJ-UHFFFAOYSA-N 311.410 2.578 30 40 DFEB C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccc(O)cc1O 105501493 HRJUCKYDENABCP-GIJQJNRQSA-N 319.361 2.948 30 40 DFEB CC[C@](C)(C#N)NC(=O)Cc1c(C)nn(-c2ccccc2)c1C 69413872 OTCRWWIDWDBWHN-GOSISDBHSA-N 310.401 2.840 30 40 DFEB N#Cc1cccc(CNS(=O)(=O)Cc2ccccc2Cl)c1 65612749 IUWDCTBZSIJDSE-UHFFFAOYSA-N 320.801 2.831 30 40 DFEB N#CC1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 218031887 IQXCEHXZYWRLHU-HOTGVXAUSA-N 308.362 2.660 30 40 DFEB COc1cc(C#N)c(Br)c(Br)c1O 296142 LPVLXJJROPWYMZ-UHFFFAOYSA-N 306.941 2.797 30 40 DFEB Cn1nccc1C(=O)/C=C\c1cc(O)ccc1Br 6827515 HTPJRQWCARAAPJ-DJWKRKHSSA-N 307.147 2.784 30 40 DFEB N#Cc1cnn2c(O)cc(CSc3ccccc3F)nc12 32931570 PAASJMTVAZZXFW-UHFFFAOYSA-N 300.318 2.738 30 40 DFEB CCOc1ccc(C(=O)/C=C/Nc2ccc(C(N)=O)cc2)cc1 51318809 LPAAQBNWYKFZKO-VAWYXSNFSA-N 310.353 2.993 30 40 DFEB COC(=O)N(C)c1ccc(Nc2nnc(C)c(C)c2C#N)cc1 57149801 UFVCZVOLPKRKJT-UHFFFAOYSA-N 311.345 2.911 30 40 DFEB COc1cccc(CSCC(=O)NC2(C#N)CCCC2)c1 58244977 MTADNVZDJJZARD-UHFFFAOYSA-N 304.415 2.881 30 40 DFEB CC(C)COC1CCN(C(=O)CNc2ccc(C#N)cc2)CC1 58216787 NZTYIBHDAQZZIY-UHFFFAOYSA-N 315.417 2.634 30 40 DFEB C=CCOc1cccc(/C=C2/NC(C)=C(C(=O)OCC)C2=O)c1 4115544 BYSISVZPHLGUIZ-RVDMUPIBSA-N 313.353 2.602 30 40 DFEB CCCc1n[nH]c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)n1 14076012 IFAAHUYKQBJWJJ-LLVKDONJSA-N 321.450 2.580 30 40 DFEB COc1ccc(NC(=O)COc2cccc(C#N)c2)c(OC)c1 6602909 IAKZPIQWPFWXOJ-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB CC(=O)Nc1cccc(NC(=O)N(CCC#N)C2CC2)c1C 76069063 MOGYEOGEXKRYLI-UHFFFAOYSA-N 300.362 2.863 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCN(c2ccccn2)C1 95435644 KRLGWCKNYBEMFO-CYBMUJFWSA-N 309.329 2.552 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/C=C/c1ccccc1)C31CC1 4474990 XIHCHANVPWTXJU-PZXNUCEBSA-N 318.376 2.883 30 40 DFEB C[C@H]1CN(c2oc(COc3ccccc3)nc2C#N)C[C@H](C)O1 108608 IKBQLKKCSNSWFQ-STQMWFEESA-N 313.357 2.739 30 40 DFEB COc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)c([N+](=O)[O-])c1 100947138 GQHUXWTVPMUFEI-UHFFFAOYSA-N 318.329 2.857 30 40 DFEB COc1ccc(/C(C)=N\N2CCN(c3ccccn3)CC2)cc1 298528 LQOKEZDKDCQOCQ-HKWRFOASSA-N 310.401 2.636 30 40 DFEB N#Cc1cn(CC(=O)Nc2cccc(F)c2)c2ccccc2c1=O 57739642 ASPLDGATRWHUKM-UHFFFAOYSA-N 321.311 2.651 30 40 DFEB Cc1ccc(C2=N/C(=C\c3cc(C#N)n(C)c3C)C(=O)O2)s1 7777911 FEVFYVTZVCSBMJ-QPEQYQDCSA-N 311.366 2.920 30 40 DFEB Cc1ccc(C(=O)/C=C/c2cnc(N3CCOCC3)nc2)cc1C 59404756 CJTDGGQATHLEMJ-GQCTYLIASA-N 323.396 2.826 30 40 DFEB Cc1c(/C=N/N2C(=O)CSC2=S)c2ccccc2n1C 409339372 UPCMJEJXRPZAMB-VIZOYTHASA-N 303.412 2.681 30 40 DFEB CSC[C@](C)(O)CNc1c(C#N)cnc2c(C)cccc12 96453723 LEPHHRCNDPWMPJ-MRXNPFEDSA-N 301.415 2.941 30 40 DFEB C=C(C)CN1CCC(NC(=O)N[C@H](C)CC[C@@H]2CCCO2)CC1 71879850 BALMTMATRDLJJP-WBVHZDCISA-N 323.481 2.674 30 40 DFEB Cc1cc(NS(=O)(=O)c2cccc(Cl)c2C#N)ccn1 75611888 AOPSMVMNTFRNCH-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](OC)c1ccccc1 95453914 LEUHEBQUFOVDSL-WBVHZDCISA-N 310.353 2.764 30 40 DFEB CSC[C@H](CCO)Nc1ccc(C#N)cc1Br 95976210 YKGADHKFJWXMJU-JTQLQIEISA-N 315.236 2.847 30 40 DFEB C=CCOc1c(C)cc(I)cc1C=O 225272123 SPECCNFISOMJAC-UHFFFAOYSA-N 302.111 2.977 30 40 DFEB CCO[C@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1 225836874 MOSHTUHVBJPMAB-KRWDZBQOSA-N 316.357 2.627 30 40 DFEB Cc1ncnc(OCC2CCN(c3ccc(C#N)cn3)CC2)c1C 1565522011 HHNHDWXRNZCOAV-UHFFFAOYSA-N 323.400 2.656 30 40 DFEB COc1ccccc1/C=N/c1cccc(N(C)S(C)(=O)=O)c1 19855637 LDXRGNFYSPGZAI-SFQUDFHCSA-N 318.398 2.842 30 40 DFEB C#Cc1cccc(NCC(=O)NCC2(c3ccccc3)CC2)c1 50782840 APMSKFBDYSZFAS-UHFFFAOYSA-N 304.393 2.928 30 40 DFEB Cc1nn(Cc2ccc(Cl)c3cccnc23)c(=O)c(C#N)c1C 31653417 GJOWOTKLSKXEQT-UHFFFAOYSA-N 324.771 2.982 30 40 DFEB O/N=C(Sc1ccccn1)\C(=N/O)Sc1ccccn1 104232244 LWIGRSUVENCDQK-JOBJLJCHSA-N 306.372 2.936 30 40 DFEB N/C(=N\OC(=O)c1ccco1)c1ccc(Br)cc1 4170165 QARIOAFKWVRWIH-UHFFFAOYSA-N 309.119 2.519 30 40 DFEB C=CCSc1nnc(NC(=O)Cc2c(C)noc2C)s1 8776519 UXZRUKHAQGYDKX-UHFFFAOYSA-N 310.404 2.602 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)O 67456718 PGOGCDXBUOIXFJ-UHFFFAOYSA-N 304.346 2.786 30 40 DFEB N#CC1(NC(=O)CSc2ncnc3ccsc23)CCCC1 9052272 PZVXZAWFOXKYJQ-UHFFFAOYSA-N 318.427 2.736 30 40 DFEB CCCc1nn2c(N)c(C#N)nnc2c1-c1cccc(Cl)c1 20636125 ZAEPKIJLIHTRCZ-UHFFFAOYSA-N 312.764 2.851 30 40 DFEB Cc1c(C(=O)/C=C/c2ncc[nH]2)nnn1-c1ccc(Cl)cc1 78715194 CDOCLNFIVQTDEW-VOTSOKGWSA-N 313.748 2.848 30 40 DFEB N#CCSCC(=O)N1CCc2cc(Br)ccc21 49303702 GLIFQGOSDWMFDT-UHFFFAOYSA-N 311.204 2.595 30 40 DFEB N#CCCN(CCC#N)C(=O)CCSc1ccc(F)cc1 65576583 CMALQFGEEUWFFP-UHFFFAOYSA-N 305.378 2.964 30 40 DFEB N#CCCSc1nc2cc([N+](=O)[O-])ccc2n1CCC#N 5799568 NLEMTYKMUITQOM-UHFFFAOYSA-N 301.331 2.864 30 40 DFEB CN(CCC#N)c1ccc(/C=C2\SC(=S)NC2=O)cc1 1652385 GXPVEIYAGUQFEM-XFXZXTDPSA-N 303.412 2.525 30 40 DFEB COc1cc(/C=N/Nc2snc(SC)c2C#N)ccc1O 4524557 LKDQGZNNTKLSOR-VIZOYTHASA-N 320.399 2.897 30 40 DFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2CC1 100052272 AXLRTSCFEIFQHV-QNTNUPQZSA-N 306.365 2.883 30 40 DFEB Cc1nnc(NCc2ccc(N3CCCC3=O)cc2)c(C#N)c1C 40490472 AOFSFJWPJAREME-UHFFFAOYSA-N 321.384 2.704 30 40 DFEB CC(=O)c1cccc(NC(=O)CSc2ncccc2C#N)c1 7051352 LBVKTKAVQLSKDT-UHFFFAOYSA-N 311.366 2.887 30 40 DFEB CC(C)N(Cc1ccccn1)C(=O)CNc1ccc(C#N)cc1 69349133 RVHAXRSEBFWEAT-UHFFFAOYSA-N 308.385 2.802 30 40 DFEB Cc1cc(C)n(C[C@H]2CCCN2C(=O)c2cccc(C#N)c2)n1 71870025 AEXNAGPDQWMTGZ-QGZVFWFLSA-N 308.385 2.676 30 40 DFEB CN(C(=O)c1ccc(C#N)cc1)c1ncccc1Br 97086470 BEEGTGBNUIJSHH-UHFFFAOYSA-N 316.158 2.992 30 40 DFEB N#Cc1cn(S(=O)(=O)c2ccc(F)cc2)c2ccccc12 216942403 POAJDJMNVWFZAJ-UHFFFAOYSA-N 300.314 2.889 30 40 DFEB O=C[C@@H]1[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1 218660516 STXLHHSOJAUSAI-PMPSAXMXSA-N 304.342 2.581 30 40 DFEB C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1 96186683 IBXVVOKRZCYKLT-PVAVHDDUSA-N 306.406 2.616 30 40 DFEB C[C@H](NS(=O)(=O)CCCC#N)c1ncc(-c2ccccc2)o1 96417531 LZXKNHABWSWXLV-LBPRGKRZSA-N 319.386 2.626 30 40 DFEB CC(=O)N[C@H]1CCCN(CC#Cc2ccc(C(F)(F)F)cc2)C1 96449208 DECHNWAOXDNPEB-INIZCTEOSA-N 324.346 2.657 30 40 DFEB C=CCN1CCC(NC(=O)N[C@@H]2CCCC[C@@H]2SC)CC1 95399917 QDTQSKMZUAPDIA-CABCVRRESA-N 311.495 2.610 30 40 DFEB N#Cc1ccc(OCCCn2cnc3sccc3c2=O)cc1 40538816 ZUYGPUMAZLSFHN-UHFFFAOYSA-N 311.366 2.799 30 40 DFEB N#Cc1cccnc1NCc1ccc(OCC(F)(F)F)nc1 52103562 WTZDLRDKXFEYRA-UHFFFAOYSA-N 308.263 2.901 30 40 DFEB NC(=S)N/N=C(\C(=S)Nc1ccccc1)c1ccccc1 68572225 IOEQGRIEMGUTQX-AQTBWJFISA-N 314.439 2.663 30 40 DFEB CCOc1ccc(CCC(=O)N[C@]2(C#N)CCSC2)cc1 58393846 HJCKSDOMKFVYLS-INIZCTEOSA-N 304.415 2.533 30 40 DFEB CCN(CC)C(=S)SCC(=O)Nc1sccc1C#N 7704331 YDMCJIGEEUMSTG-UHFFFAOYSA-N 313.473 2.918 30 40 DFEB Cc1cccc(OCCN(C)C(=O)COc2ccc(C#N)cc2)c1 14188639 WXJBIWMADDQBCQ-UHFFFAOYSA-N 324.380 2.783 30 40 DFEB C/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1ccc(O)cc1 4707420 BBXJHONOZYHZKT-UHFFFAOYSA-N 304.371 2.920 30 40 DFEB C=CCN/C(=N\Cc1cccs1)NC[C@H]1CCN(C(C)C)C1 69617306 IFCJACCNCSCPSW-OAHLLOKOSA-N 320.506 2.700 30 40 DFEB COc1cccc(N/C(N)=N/Cc2ccc(OC)cc2OC)c1 69808954 PXLPIMXLWSYTET-UHFFFAOYSA-N 315.373 2.639 30 40 DFEB C=CCS[C@]1(Br)NC(C)(C)C[C@]2(C)OCCN21 19324886 JZPKUOUBECZBQU-NWDGAFQWSA-N 321.284 2.732 30 40 DFEB Cc1cccn2c(=O)cc(CN(CCC#N)CC3CCC3)nc12 72308439 XVTOFNSXFONQEU-UHFFFAOYSA-N 310.401 2.519 30 40 DFEB C[C@H](N[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1C)c1ccc(C#N)cc1 78896973 IRTYWSFLWHIOIS-SUNYJGFJSA-N 311.429 2.856 30 40 DFEB Cc1cccc(Oc2ccccc2CNS(=O)(=O)CC#N)c1 95439674 GNEGZDFUTPAYFB-UHFFFAOYSA-N 316.382 2.730 30 40 DFEB C=CCSc1nc(N)c(C#N)c(Cc2ccccc2F)n1 223675003 LXNCRKTUIQFENC-UHFFFAOYSA-N 300.362 2.938 30 40 DFEB C[C@H](/N=C(/O)N1CCCC[C@@H]1c1cn[nH]c1)C1=CCN(C)CC1 329324057 VJZVOZKUTPXFKL-XJKSGUPXSA-N 317.437 2.501 30 40 DFEB C/N=C(\NC)NCc1cccc(NC(=O)C2CCCCC2)c1 75581909 PXXLGALRMAYDAV-UHFFFAOYSA-N 302.422 2.500 30 40 DFEB O=C1CS/C(=N\N=C\c2ccco2)N1Cc1ccc(F)cc1 2327873 OGCLTCWIMMQQOA-FINFXUDSSA-N 317.345 2.884 30 40 DFEB N#Cc1ncn(CC(=O)c2ccc3c(c2)Cc2ccccc2-3)n1 48355365 KTFBLNCPGFRFRT-UHFFFAOYSA-N 300.321 2.604 30 40 DFEB COc1cccc(C(=O)Nc2ccc(OCC#N)cc2)c1OC 8189984 KQGFRFYTGNBUCD-UHFFFAOYSA-N 312.325 2.858 30 40 DFEB Cc1cc(C)n(C[C@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)n1 70014248 GKORVUZHLYMQNV-GOSISDBHSA-N 322.412 2.605 30 40 DFEB Cc1ccc(-c2c(C#N)c(N)nc(N3CCCC3)c2C#N)cc1 18221808 GAXBHJRLQDWEMD-UHFFFAOYSA-N 303.369 2.983 30 40 DFEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)C)n1 9157499 MUJHVLGMIOFCEZ-UHFFFAOYSA-N 317.336 2.897 30 40 DFEB Cc1sc(=O)n(CCC(=O)N[C@@H](C#N)C2CCCCC2)c1C 96451376 HQPDOVDQAWNJRR-AWEZNQCLSA-N 321.446 2.505 30 40 DFEB CC(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)CC1 72290345 GWUSYNJUXFRRGR-UHFFFAOYSA-N 322.412 2.847 30 40 DFEB C#CCN(Cc1cccc(C)n1)Cc1ncn(-c2ccccc2)n1 97032842 RWMKITDCUMCOME-UHFFFAOYSA-N 317.396 2.606 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1 23125242 SVORSMKNCTZSKV-CYBMUJFWSA-N 323.327 2.689 30 40 DFEB CN(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(C#N)cc1 523763253 GUKSMEHXPMGPAJ-UHFFFAOYSA-N 324.388 2.540 30 40 DFEB CC1=CCN(CC/N=C(/O)c2cc(F)c(F)c(O)c2F)CC1 330622309 NRARNKXHRLGQLJ-UHFFFAOYSA-N 314.307 2.766 30 40 DFEB Cc1cccc(O[C@@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1 238874887 NUINSJCCOUCFCQ-MRXNPFEDSA-N 307.353 2.555 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](C)Oc1ccc2c(c1)OCO2 952985929 CRIIEZGYISOGQZ-MELADBBJSA-N 315.369 2.892 30 40 DFEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc1 12347164 WPTPINAFVADAAT-CYBMUJFWSA-N 311.341 2.688 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)COc1cccc(C)c1 13995692 LBLQSLFKIPQWQV-UHFFFAOYSA-N 324.380 2.928 30 40 DFEB CCNC(=S)N/N=C/c1cc(C)n(-c2cc(C)ccn2)c1C 6418226 IDEFRWCAPWVPMJ-VXLYETTFSA-N 315.446 2.615 30 40 DFEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1 226306958 MTMMQABGNFSJPY-VIFPVBQESA-N 319.430 2.850 30 40 DFEB C=CCN1C(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])c2ccccc21 100494427 KNRWDMANHRCPQB-MNDPQUGUSA-N 322.324 2.944 30 40 DFEB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1 7375079 SXUMQPXPSUXPCD-AWEZNQCLSA-N 314.410 2.858 30 40 DFEB COc1ccc(OC)c(NC(=O)COc2cccc(C#N)c2)c1 32738707 JHGXATYZCFCBDQ-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB C[C@@H](C#N)Sc1nnc(N2CCCCC2)n1Cc1ccco1 29619253 QTTNSDHSTBXHOI-LBPRGKRZSA-N 317.418 2.914 30 40 DFEB CCCN(CC(F)F)S(=O)(=O)c1cccc(Cl)c1C#N 71905320 CRAGRTISTOMNGS-UHFFFAOYSA-N 322.764 2.877 30 40 DFEB C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 47538244 VYDMDSHUVKDZPF-SECBINFHSA-N 323.312 2.809 30 40 DFEB N#Cc1ccc(SCCNC(=O)OCC(F)(F)F)cc1 68051106 BGYFGDZKNXZMIH-UHFFFAOYSA-N 304.293 2.939 30 40 DFEB CC1([C@H]2CCCN(Cc3cc(F)ccc3C#N)C2)OCCO1 97106896 OJSDDZMJUCMCOZ-HNNXBMFYSA-N 304.365 2.672 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)C(=O)NC1=S 408903088 PBSWNDHPFLDGHN-GXDHUFHOSA-N 314.410 2.623 30 40 DFEB C#CCOc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1 409085467 ZIJHGVOEPZFWNT-LGMDPLHJSA-N 324.380 2.924 30 40 DFEB O=C[C@@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 225668703 STXLHHSOJAUSAI-BZUAXINKSA-N 304.342 2.581 30 40 DFEB Cc1c(N=C(O)N2CCC[C@H](C(=N)O)C2)cccc1N(C)C 330032480 NWSFFKHURFELDD-LBPRGKRZSA-N 304.394 2.854 30 40 DFEB C[C@H](CCc1cccn1C)NC(=O)NCc1cccc(C#N)c1 96439204 PHSJWGDLXOQZFX-CQSZACIVSA-N 310.401 2.717 30 40 DFEB CCCCCCCCc1ccc([C@H](O)CC(N)(CO)CO)cc1 139981290 XMWPVJOPHSHKHP-GOSISDBHSA-N 323.477 2.695 30 40 DFEB in-vitro CC/N=C1/S[C@@H](CC(=O)Nc2cccc(C)c2)C(=O)N1CC 13464708 YITOJYHEPSSXCQ-CMTMBAJVSA-N 319.430 2.663 30 40 DFEB CCN1C(=O)/C(=N\NC(=N)SCC(C)C)c2ccccc21 18143013 BHPNTILWXXYIQV-LGMDPLHJSA-N 304.419 2.671 30 40 DFEB CN(C)c1ccc(/C=N/N2C(=O)CSC2=S)c(Cl)c1 1714158 NTTLDTUPSVFOTB-MKMNVTDBSA-N 313.835 2.600 30 40 DFEB CC[C@@]1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1 119091 CDZTXDKEMUFKOE-SFHVURJKSA-N 309.369 2.533 30 40 DFEB COc1cccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)c1 2631767 JJJDDXGNYAEEMT-GZTJUZNOSA-N 318.398 2.624 30 40 DFEB CC(C)C(=O)NCCNc1c(C#N)cnc2c(F)cc(F)cc12 71900384 ZAPYZVNWUKVMTJ-UHFFFAOYSA-N 318.327 2.569 30 40 DFEB N#Cc1ccccc1OCC(=O)N(Cc1cccnc1)C1CC1 7909842 ZZQKYHLLQJEMCU-UHFFFAOYSA-N 307.353 2.523 30 40 DFEB Cc1ccc2nc(C3=C(N)N(c4cccc(F)c4)CC3=O)[nH]c2c1 5182838 PIGAHAJIGBFBTI-UHFFFAOYSA-N 322.343 2.727 30 40 DFEB N#Cc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1F 71140436 NLCNWKNLTFSVTJ-UHFFFAOYSA-N 308.378 2.866 30 40 DFEB CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCOC)C(C)=C1 95351675 WTCIBLAUGCNABD-UHFFFAOYSA-N 324.471 2.890 30 40 DFEB C=CCN1C(=O)C2(CCCCC2)N[C@@H]1c1cc(C#N)cs1 95406879 CXFYDPUATMPYRU-AWEZNQCLSA-N 301.415 2.939 30 40 DFEB COc1cc2c(cc1OC)CN(CCCSCC#N)CC2 74981313 FLQDKTXDQIWPAP-UHFFFAOYSA-N 306.431 2.709 30 40 DFEB C=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCOCC1 226278334 VVTLWARHAGCFPF-UHFFFAOYSA-N 312.369 2.657 30 40 DFEB Cc1cc(N2CCO[C@H](c3cccc(O)c3)C2)c(C#N)c(C)n1 89601911 NEWJAVFXUCXFIV-SFHVURJKSA-N 309.369 2.854 30 40 DFEB CC[C@H]1CCCCN1c1nn(-c2ccccc2OC)nc1C#N 256048964 XKKXLLNHYZEBBF-ZDUSSCGKSA-N 311.389 2.916 30 40 DFEB CCN(CC)c1ccc(/C=N/[C@]2(C)CCS(=O)(=O)C2)cc1 5609430 YQSYBHMTCAROMZ-QRYYFKOISA-N 308.447 2.529 30 40 DFEB CN(C)N1C[C@H](Cc2ccccc2)/C(=N/Nc2ccccc2)C1=O 6177307 NZNNOFOSCCIIGO-XMMQZVGTSA-N 322.412 2.632 30 40 DFEB Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1C#N 3218252 UIFZAWMCTUPAFW-UHFFFAOYSA-N 306.778 2.676 30 40 DFEB CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)C1(C#N)CCCCC1 69536479 HNGXHOJJHNKIRU-CVEARBPZSA-N 303.450 2.936 30 40 DFEB C=CCN/C(S)=N/N=C\c1cc(Br)ccc1O 16711704 GUTDAZJLDXFFDD-AUWJEWJLSA-N 314.208 2.550 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC1CCCC1 9613620 LRRACBKMSOVACB-GFCCVEGCSA-N 310.357 2.764 30 40 DFEB C[C@@H](NC(=O)N[C@H](CO)c1ccccc1)c1cccc(C#N)c1 74918182 UHOZECQOEDMEQU-CXAGYDPISA-N 309.369 2.652 30 40 DFEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc(O)nn1 32907498 OQYLNPXVBCCNSX-UHFFFAOYSA-N 321.361 2.896 30 40 DFEB N#C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)CCO1 78912036 GLPSJEQYMUINDK-MGPQQGTHSA-N 324.302 2.560 30 40 DFEB COc1ccc(CNc2cnn(CC(F)(F)F)c2)cc1C#N 92845607 FLANZEZOCLRXBI-UHFFFAOYSA-N 310.279 2.938 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1cccs1)C2 96050022 DNJVZENJAOLJHK-QGZVFWFLSA-N 318.442 2.921 30 40 DFEB COc1ccc(C[C@@H]2CCCCN2c2cc(C#N)ncn2)cc1 585140269 BJUOBDXDZCMYFG-INIZCTEOSA-N 308.385 2.958 30 40 DFEB N#Cc1cc(Br)ccc1NCCCN1CCCC1=O 96008383 SBDPTACFZDPQGV-UHFFFAOYSA-N 322.206 2.745 30 40 DFEB Cc1ccc(/C(CN2CCN(c3ccccc3)CC2)=N/O)cc1 17377671 GULZEOQHMYHUHT-FMQUCBEESA-N 309.413 2.996 30 40 DFEB C[C@@H](OC(=O)c1ccc(C#N)cc1)c1nc(-c2cccnc2)no1 32876070 TZDIHUFGYLFXJO-LLVKDONJSA-N 320.308 2.921 30 40 DFEB O=C1Nc2ccc(F)cc2/C1=N\Nc1ccc([N+](=O)[O-])cc1 101015457 DQMGNVCBHSPBAZ-UHFFFAOYSA-N 300.249 2.502 30 40 DFEB N#Cc1ccc(CN2CCCN(c3nc(C4CC4)no3)CC2)cc1 89787678 NWNWQEBYONYYJX-UHFFFAOYSA-N 323.400 2.531 30 40 DFEB CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 48423973 RHBAKFKLNNQIQX-ZETCQYMHSA-N 320.754 2.940 30 40 DFEB N#Cc1ccsc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 5485663 HMQKSECYBIKFLF-UHFFFAOYSA-N 324.365 2.741 30 40 DFEB C=CCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccnc1 4785854 ACWYNKZSXPIQRR-HJPCULJESA-N 307.444 2.635 30 40 DFEB COc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1 4897719 UMSYVUCKCOTQEL-VCHYOVAHSA-N 318.340 2.732 30 40 DFEB N#Cc1cc(NC[C@@H]2CC(=O)N(C3CC3)C2)ccc1C(F)(F)F 97145484 RQVNUYVNHUOSHJ-JTQLQIEISA-N 323.318 3.000 30 40 DFEB CC(C)(C)OC(=O)N1CC(CC(=O)Nc2cccc(C#N)c2)C1 72306849 GEXONDLFUMHTBH-UHFFFAOYSA-N 315.373 2.754 30 40 DFEB CC[C@H](C#N)S(=O)(=O)N1CCC[C@@H]1c1ccc(F)c(F)c1 95439692 NBXAJLXFHBETMT-BXUZGUMPSA-N 314.357 2.734 30 40 DFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C=C(C)CC2)nc1 38333303 OSRXNOPAWMVSBB-LGMDPLHJSA-N 322.434 2.620 30 40 DFEB N#CCC(=O)Nc1ccnn1Cc1ccc(OC(F)(F)F)cc1 97097723 WUADJQBSQNGFBO-UHFFFAOYSA-N 324.262 2.682 30 40 DFEB C[C@H](Nc1ccc(C#N)cc1F)c1cccc(S(N)(=O)=O)c1 96453256 FFEXKFOJJBZJMZ-JTQLQIEISA-N 319.361 2.518 30 40 DFEB N#Cc1cnc(SCc2ncc(-c3cccs3)o2)nc1N 67428764 XAXZDEOXYUFZGY-UHFFFAOYSA-N 315.383 2.939 30 40 DFEB CC(C)(C)n1cc(C#N)cc1NC(=O)CSc1nncs1 107906633 OADHCEFUJRYSPN-UHFFFAOYSA-N 321.431 2.697 30 40 DFEB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C)[C@H]2C=O)cc1 6930998 IUPMNHIVPZGHLG-FXAINCCUSA-N 321.423 2.886 30 40 DFEB CCOC(=O)CCN(C(=O)Nc1ccc(C#N)cc1)C1CC1 58014552 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C/C(=C\C(=O)[C@H](C#N)C(=O)N1CCCCC1)c1ccc(F)cc1 103682096 VVKOSQQWMHSXBZ-BYIUCRAPSA-N 314.360 2.950 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118916967 XSEGWEUVSZRCBC-HXEWTNOOSA-N 304.430 2.850 30 40 DFEB O=C(C[n+]1ccccc1Br)c1cccc([N+](=O)[O-])c1 1870650 JXWUUVODJCVEBC-UHFFFAOYSA-N 322.138 2.528 30 40 DFEB C#CCNC(=O)c1oc2ccccc2c1CSc1ncccn1 58216841 LOWBVUGAGZCFAA-UHFFFAOYSA-N 323.377 2.878 30 40 DFEB N#Cc1c(-c2ccncc2)c2c([nH]c1=O)-c1ccccc1OC2 13657823 GXUJILPZVBWOIY-UHFFFAOYSA-N 301.305 2.868 30 40 DFEB COc1ccc2cc([C@@]3(C)NC(=O)N(CCC#N)C3=O)ccc2c1 15234722 SIUXVKAOYQBTMW-GOSISDBHSA-N 323.352 2.529 30 40 DFEB N#CCC[C@@H](C#N)Cn1cnc2sc3c(c2c1=O)CCCC3 9113927 BYEBFOACUCFRSH-NSHDSACASA-N 312.398 2.780 30 40 DFEB Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2cccc(C#N)c2)n1 71870024 AEXNAGPDQWMTGZ-KRWDZBQOSA-N 308.385 2.676 30 40 DFEB CCCCCCN(CCN1CCOCC1)c1ncccc1C#N 72312218 XOBXEDNNCKAFIT-UHFFFAOYSA-N 316.449 2.672 30 40 DFEB C[C@@](O)(CNC(=O)c1cccc(CC#N)c1)C1CCCCC1 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Cc1nccn1CCCC(=O)N[C@@H](C#N)c1ccc(F)cc1F 68402121 IYWSPNSKORBZNX-HNNXBMFYSA-N 318.327 2.631 30 40 DFEB CCCC(C#N)(CCC)NC(=O)Cn1c(C)c(C)sc1=O 96475466 MMEMDLUKTPYTNI-UHFFFAOYSA-N 309.435 2.505 30 40 DFEB Cc1cccc(S(=O)(=O)/N=C(\O)c2cscn2)c1Cl 97039137 ONHSVPMDVWAIHY-UHFFFAOYSA-N 316.791 2.798 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)c2ccccc2Cn2cncn2)n1 76089783 AJKGEAUXSJGVLL-AWEZNQCLSA-N 323.381 2.581 30 40 DFEB CC(C)(C)c1ncc(/C=C/C(=O)N[C@@]2(C#N)CCSC2)s1 79861012 MGEKKNWVGFVWNR-MBVDDHJVSA-N 321.471 2.969 30 40 DFEB N#Cc1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1 43742511 JGAKZXQJPAAGQO-UHFFFAOYSA-N 302.337 2.674 30 40 DFEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(Cl)cc1Cl 96524538 SZBGHIBMNURVSR-ODFQPRPBSA-N 310.202 2.995 30 40 DFEB CN(Cc1cccc(C#N)c1)C[C@H](O)COc1ccc(F)cc1 26329556 VLYIZLWANWWIMU-KRWDZBQOSA-N 314.360 2.569 30 40 DFEB C=CCN1CCO[C@@H]2CCN(C(=O)CC3=CCCCC3)CC[C@H]21 2055745549 JDTDWNFLPBHTGI-QZTJIDSGSA-N 318.461 2.755 30 40 DFEB C=CCNC(=O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1 2744069 ASTAHLWPZZNJBH-UHFFFAOYSA-N 310.279 2.541 30 40 DFEB N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 14183204 UKXAROQMBVSLHA-SFHVURJKSA-N 323.371 2.848 30 40 DFEB C#CCN1CCC2(CC1)Nc1ccccc1C(=O)N2CC(C)C 69812219 UDFWOAJJVUPRCD-UHFFFAOYSA-N 311.429 2.636 30 40 DFEB N#C[C@@H](C(=O)Nc1cccnc1)c1nccn1Cc1ccccc1 89841094 ZDJGAGLNJZOSRJ-MRXNPFEDSA-N 317.352 2.572 30 40 DFEB N#Cc1cc(NCCNC(=O)C2CCCC2)nc2ccccc12 72290350 YUMFZRWMVSNNEH-UHFFFAOYSA-N 308.385 2.825 30 40 DFEB Cc1cnc(S[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)nc1 97047704 FFLYZHDLVVFMCF-HNNXBMFYSA-N 324.409 2.944 30 40 DFEB C[C@H](CCc1ccco1)Nc1ncnc2c1cnn2CCC#N 97200237 IEASIXWULYDJAX-GFCCVEGCSA-N 310.361 2.766 30 40 DFEB CC[C@@H](Oc1ccccc1Cl)C(=O)NC1(C#N)CCOCC1 95441859 MWQGDDITGJXCDE-CYBMUJFWSA-N 322.792 2.686 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(C)n(C(C)(C)C)c2C)C1=O 409134519 RYAVMKLWXWFQRL-GXDHUFHOSA-N 301.390 2.939 30 40 DFEB CCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225797552 NVUWLNCKRSNIBY-INIZCTEOSA-N 304.346 2.627 30 40 DFEB CCN(CCC#N)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1 96409577 JXGABHYGVPSVDG-UHFFFAOYSA-N 319.386 2.574 30 40 DFEB N#Cc1ccc(N2C[C@@H]3CN(Cc4ccccc4)C[C@H]3C2)nc1 705605309 PXZXXPCGZCTDKZ-ROUUACIJSA-N 304.397 2.521 30 40 DFEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(F)cc1 5120264 FADUVJPLVXXZKC-NSHDSACASA-N 304.346 2.737 30 40 DFEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)n1cc(Br)cn1 28224073 AUOQXGSRACXTDR-VIFPVBQESA-N 319.162 2.717 30 40 DFEB CCCCCCCNC(=O)c1c(O)c2ccccc2n(C)c1=O 100534627 NVMHTOOKVQECAI-UHFFFAOYSA-N 316.401 2.944 30 40 DFEB N#C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1cocn1 105757944 IXNRURFBDCJZKJ-MRVPVSSYSA-N 324.123 2.943 30 40 DFEB COc1ccccc1[C@@H](CNc1oc(C)nc1C#N)N(C)C 27562208 BNOQCIBBYMYQSV-CQSZACIVSA-N 300.362 2.578 30 40 DFEB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)C[C@H](C)C#N 58412013 WWCHQZVFEYHEMR-CYBMUJFWSA-N 310.401 2.650 30 40 DFEB CSc1ccc(C#N)cc1NC(=O)c1cccc(C(N)=O)c1 69454986 FWMYVWATIJGSNF-UHFFFAOYSA-N 311.366 2.631 30 40 DFEB Cc1ccc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c(C)c1 18227575 DGGMLQIPOZZZIW-UHFFFAOYSA-N 322.393 2.999 30 40 DFEB Cn1nccc1C(=O)/C=C/c1cc(Br)ccc1O 6827506 ZBMYKPIJILRJHY-DUXPYHPUSA-N 307.147 2.784 30 40 DFEB C#CCCCCCOC(=O)C[C@@H]1CCC(=O)[C@@H]1C 97372868 CRPFMNKIEDUEBO-MKVSYHDVSA-N 250.338 2.729 30 40 DFEB CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1 72265025 MWYNWWZIPFHYKX-HNNXBMFYSA-N 301.390 2.657 30 40 DFEB O=S(=O)(CCc1ccccc1)/N=C(\O)CCc1cscn1 73289609 CQVKJUURMCSXRJ-UHFFFAOYSA-N 324.427 2.605 30 40 DFEB C=CCn1c2c(ccc1=O)C[C@@H](NCc1cccc(C#N)c1)CC2 96189700 VIUKQIXPOISKIK-SFHVURJKSA-N 319.408 2.553 30 40 DFEB C=CCO[C@H]1CCN(C(=O)c2ccncc2)[C@H]1Cc1cccnc1 96200532 UJSCWTORBKGDDO-ROUUACIJSA-N 323.396 2.505 30 40 DFEB CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccco2)cc1 6196244 PHROCYSZAWVLLY-CQSZACIVSA-N 313.309 2.544 30 40 DFEB CCOC(=O)[C@H]1S/C(=N/c2ccc(OC)c(OC)c2)N=C1C 104284488 HPVMYCFHJLKQJK-SXXBIRCQSA-N 322.386 2.831 30 40 DFEB CC(C)c1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1C 69347368 GBFOXZZVJNRXCY-UHFFFAOYSA-N 303.347 2.870 30 40 DFEB C[C@@H]1c2ccc(F)cc2CCN1CC(=O)N[C@@](C)(C#N)C1CC1 96414952 HHLYDWUTAKLTLA-XIKOKIGWSA-N 315.392 2.553 30 40 DFEB Cc1nnnn1-c1cc(NCc2cccc(C#N)c2)ccc1F 96453537 CEERUTVADYIRFX-UHFFFAOYSA-N 308.320 2.594 30 40 DFEB C[C@H](NC[C@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 97034834 FZIWSUFFXOKLIY-DOTOQJQBSA-N 321.428 2.915 30 40 DFEB N#Cc1cc(CN[C@H](CC(N)=O)C2CCCCC2)ccc1F 97111061 YPAHZJUDCMLSNC-MRXNPFEDSA-N 303.381 2.611 30 40 DFEB N#CCCCS(=O)(=O)N[C@H]1CCCC[C@H]1Oc1ccccc1 95959212 HBFUMZQMKDNXCM-JKSUJKDBSA-N 322.430 2.600 30 40 DFEB C=C(C)CN1CCC(Nc2ccc(C(=O)OC)c(C)n2)CC1 95981564 DSSUINDPFJGBAU-UHFFFAOYSA-N 303.406 2.629 30 40 DFEB CC(C)[C@@H](NC(=O)CSCC#N)c1ccc2c(c1)OCCO2 36760323 LOWSPHYSHJSHSR-MRXNPFEDSA-N 320.414 2.528 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C\c2cc([N+](=O)[O-])ccc2Cl)nc1 33873909 YVOJHTGQRGDKIH-UUASQNMZSA-N 321.680 2.997 30 40 DFEB CCc1nn(Cc2ccc(Br)cc2)c(N)c1C#N 127796619 KAVAENNENYTUTN-UHFFFAOYSA-N 305.179 2.710 30 40 DFEB C=CCNc1nc(Nc2ccc(OC)cc2)nc(OCC)n1 4619750 UKEGNWYXQGPVSS-UHFFFAOYSA-N 301.350 2.620 30 40 DFEB C=CCN1CCO[C@H]2CCN(C(=O)CC3=CCCCC3)CC[C@@H]21 2055745550 JDTDWNFLPBHTGI-ROUUACIJSA-N 318.461 2.755 30 40 DFEB N#Cc1cccc(/C=C/C(=O)N2CCC(n3ccnc3)CC2)c1 101862888 VACKFLNGPYPVPO-SNAWJCMRSA-N 306.369 2.632 30 40 DFEB Cc1n[nH]c(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1 11708236 VWONSOPWCVAUEY-SSDOTTSWSA-N 321.793 2.758 30 40 DFEB CC/N=C1/S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1CC 27530327 YMKHDGKVRWIXGG-HFCGUZMISA-N 305.359 2.907 30 40 DFEB COCCN(Cc1cccnc1)C(=O)Nc1ccc(C#N)cc1 65592384 RKPJIERVYSORRI-UHFFFAOYSA-N 310.357 2.634 30 40 DFEB COc1ccc(C2(C(=O)N[C@@H](C)C#N)CCCC2)cc1OC 96494848 COXWRDZHMYUELO-LBPRGKRZSA-N 302.374 2.544 30 40 DFEB CN/C(=N/Cc1ccc(OC)c(OC2CCCC2)c1)NC1CC1 97001173 QWWQXIIHHGNUNV-UHFFFAOYSA-N 317.433 2.844 30 40 DFEB CC(C)C(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1 71195138 ACFIWGSIRIKAPY-NSHDSACASA-N 301.375 2.619 30 40 DFEB Cc1cnccc1NS(=O)(=O)c1ccc(Cl)c(C#N)c1 79029286 YTCYFZNRQGTKBY-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB C[C@@H](C#N)CNC(=O)Nc1ccc(CCN2CCCCC2)cc1 95410854 CTALFOVFSPANEB-HNNXBMFYSA-N 314.433 2.996 30 40 DFEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C[C@H](OC)O[C@H](OC)[C@]3(C)C[C@@H]12 5437345 UPIJOMSSTFKALE-JTBJTDCCSA-N 310.390 2.502 30 40 DFEB Cc1cccc(OCCNC(=O)CO/N=C/c2cccs2)c1 19296462 KGNWZOYNLFQTRA-WOJGMQOQSA-N 318.398 2.602 30 40 DFEB CC(C)(C)c1n[nH]c(SCC(=O)NC2(C#N)CCCCC2)n1 12257807 FKHXBMIKAUYDSN-UHFFFAOYSA-N 321.450 2.537 30 40 DFEB C=CCCC(=O)[C@@H](C#N)C(=O)Nc1ccc(OC)c(Cl)c1 101112071 SVDRRXZYMSFTNP-LLVKDONJSA-N 306.749 2.962 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cccc([N+](=O)[O-])c1 4611251 IMCRTGOSZDETDW-AWEZNQCLSA-N 315.329 2.592 30 40 DFEB N#Cc1ccccc1CO/N=C/c1ccc(N2CCOCC2)cc1 7813986 WTWHGQALTVFGGK-KGENOOAVSA-N 321.380 2.946 30 40 DFEB CC1(C)CC(=O)C([C@H]2CC(=O)N(c3ccccc3)C2=O)=C(O)C1 8020127 WHOLAVRGYNNUEK-GFCCVEGCSA-N 313.353 2.767 30 40 DFEB CCNC(=O)[C@H]1CCCN([C@H](C#N)c2c(F)cccc2Cl)C1 106802508 HNUYJBCZYNDKAD-SMDDNHRTSA-N 323.799 2.892 30 40 DFEB CC(C)CN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1 58473762 TZRZZBONJVEIGK-UHFFFAOYSA-N 320.336 2.767 30 40 DFEB N#CCNC(=O)CN[C@H](c1cccc(Cl)c1)C1CCCC1 96492195 CDKYPEVYNCBFNT-INIZCTEOSA-N 305.809 2.801 30 40 DFEB C[C@@](O)(CNC(=O)/C=C/c1cccc(C#N)c1)c1cccs1 80879557 RGKOUHZLZDAKSH-IWAYRVGRSA-N 312.394 2.657 30 40 DFEB C=CCN1CC[C@@]2(CCCN(Cc3ccc(F)cc3)C2)C1=O 96224159 PKDJXZYRYFUTNL-GOSISDBHSA-N 302.393 2.826 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)nc1 40024885 VAUFMPQHBHVXGY-OAHLLOKOSA-N 306.369 2.808 30 40 DFEB Cc1ccc2c(c1)/C(=N\O)C(=O)N2CCCOc1ccccc1 100756131 BBRBXDUXWOBPPC-HTXNQAPBSA-N 310.353 2.989 30 40 DFEB N/N=C(\c1ccccc1)c1c(O)cc(-c2ccccc2)oc1=O 6864564 GEHOGZSMRYNNMN-LVZFUZTISA-N 306.321 2.724 30 40 DFEB Cc1noc(C)c1COC(=O)[C@H](C)Oc1ccc(C#N)cc1 24809829 NRZCXGQKVCTFSC-LBPRGKRZSA-N 300.314 2.674 30 40 DFEB COc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1[N+](=O)[O-] 3116260 LVZMPARKTHSSLW-LZYBPNLTSA-N 312.285 2.524 30 40 DFEB CCN(CCC#N)Cn1ncn(-c2cccc(OC)c2)c1=S 58298088 JUSSWFBXIWLHPY-UHFFFAOYSA-N 317.418 2.605 30 40 DFEB N#Cc1cccc(C(=O)NCc2ncc(-c3ccccc3)[nH]2)c1 58223339 GCXZPNITBXSIKH-UHFFFAOYSA-N 302.337 2.878 30 40 DFEB CCCCCCCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 408709216 PXDCNYGWFTVTCL-UHFFFAOYSA-N 320.389 2.831 30 40 DFEB N#CC1(NC(=O)CN2CCSc3ccccc32)CCCC1 7493257 RDPSNKHJKNOVHR-UHFFFAOYSA-N 301.415 2.551 30 40 DFEB CCS[C@@H]1CCCC[C@H]1NCC(=O)N[C@@](C)(C#N)C(C)C 97165588 HWVRAEIZMFVBDQ-FMKPAKJESA-N 311.495 2.695 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1ccncc1)C2 96056895 LXJBNZITCVKFIJ-MSOLQXFVSA-N 302.418 2.655 30 40 DFEB COCC[C@@H]1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 96072977 YBGYWVMORMUWCG-INIZCTEOSA-N 300.402 2.970 30 40 DFEB C=CCN1C(=O)CCC12CCN(C(=O)c1ccsc1)CC2 96228092 FXOSYVDBALAQBW-UHFFFAOYSA-N 304.415 2.531 30 40 DFEB C#Cc1ccc([C@H]2C[C@@]2(NC(=O)OC(C)(C)C)C(=O)O)cc1 242390230 AFUVOYNXOJPAPC-DYVFJYSZSA-N 301.342 2.503 30 40 DFEB C=CCNC(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1ccccc1Cl 257340077 ZEJIRLFGHNWZFM-CJNGLKHVSA-N 320.820 2.942 30 40 DFEB CCOc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1 14164857 BVKPVLKFGDFSOI-DIFFPNOSSA-N 324.384 2.945 30 40 DFEB COc1ccc(O)c(/C=N\N=C\c2cc(OC)ccc2O)c1 5328997 OCTHCUGGNRXFMQ-BUOZRGFLSA-N 300.314 2.568 30 40 DFEB Cc1cccc(CN2CCC[C@@H](COc3cc(C#N)ccn3)C2)n1 1776007893 KROUACCIKNSNTK-QGZVFWFLSA-N 322.412 2.948 30 40 DFEB N#C[C@H](C(=O)/C=C/c1cccc(Cl)c1)C(=O)N1CCCC1 103502651 BYPOFPLFFQYSST-PSKZRQQASA-N 302.761 2.684 30 40 DFEB CCN1C(=O)/C(=N\Nc2nncc3ccccc23)c2ccccc21 103506063 STEAZYMOBAHVMV-SILNSSARSA-N 317.352 2.813 30 40 DFEB C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 104002935 IBKDBFFTYVJTSO-XMGGFPIQSA-N 318.413 2.785 30 40 DFEB CCN(CC)/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F 103365799 QSAMQDUMWLYXCF-WJDWOHSUSA-N 308.325 2.678 30 40 DFEB C=C(C)C(=O)Oc1ccccc1[C@@H]1NC(=O)c2ccccc2O1 2223783 BIOGCNCVVYZIKE-QGZVFWFLSA-N 309.321 2.989 30 40 DFEB Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(-n2cncn2)cc1 71853618 HFYTULMYHANDMM-RMKNXTFCSA-N 307.357 2.514 30 40 DFEB CN(CC#N)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl 97114274 LMJZMBDPFJCJTN-UHFFFAOYSA-N 312.700 2.503 30 40 DFEB N#Cc1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 55153247 FOOVUPGFANGIJW-UHFFFAOYSA-N 322.368 2.789 30 40 DFEB CC(=O)NC1=C(SC(C)(C)C)C(=O)c2ccccc2C1=O 66323549 DKWXWPUPUQMVFW-UHFFFAOYSA-N 303.383 2.945 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S 6185895 DTMBSZYFDTWAQO-FLIBITNWSA-N 306.368 2.982 30 40 DFEB N#Cc1ccc(N2CCN(c3nsc4ccccc34)CC2)cn1 2086864980 XOWDEXLVCKKWHU-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB CCn1c(COc2ccccc2OC)nnc1SCC#N 4169138 PLQLBXLWSXEVNQ-UHFFFAOYSA-N 304.375 2.501 30 40 DFEB N#Cc1ccccc1OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] 4846938 PCLVDCXTAFTRHM-UHFFFAOYSA-N 315.260 2.623 30 40 DFEB O=C(C#Cc1ccccc1)N(C[C@H]1CCCO1)[C@@H]1CCSC1 81685039 HOBLPMLIKMICBJ-IAGOWNOFSA-N 315.438 2.551 30 40 DFEB COc1cc(OC)c(/C=N/Nc2ccc(Cl)nn2)c(OC)c1 24036943 AGKGZOLSLOALTA-LZYBPNLTSA-N 322.752 2.602 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2ccco2)n1 23583238 HLZCWATZDMQKSK-UHFFFAOYSA-N 315.398 2.914 30 40 DFEB C=CCNC(=O)NCc1ccc(CN2CCC[C@H](C)C2)cc1 47605757 IXLBLVWOWBQOSM-HNNXBMFYSA-N 301.434 2.904 30 40 DFEB COc1ccc(/N=C(\N(C)C)P(=O)(N(C)C)N(C)C)cc1 101965932 QJUPLVLBPMHBIF-CCEZHUSRSA-N 312.354 2.561 30 40 DFEB C[C@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 13799901 GKLUIRBWIOHSGW-AOOOYVTPSA-N 305.761 2.625 30 40 DFEB COCCOc1cccc(/C=C/C(=O)c2c(C)nn(C)c2C)c1 64925851 WAOCBACAEUYTGD-CMDGGOBGSA-N 314.385 2.958 30 40 DFEB COc1ccc(F)cc1C(=O)COC(=O)c1ccc(C#N)cc1 5507035 AFSMKOPAAIAHSX-UHFFFAOYSA-N 313.284 2.746 30 40 DFEB C[C@H](C#N)NS(=O)(=O)c1csc2ccc(Cl)cc12 95439272 BHDKSUHGHNDJOQ-SSDOTTSWSA-N 300.792 2.745 30 40 DFEB C[C@@](C#N)(NC(=O)CNc1cccnc1-c1ccccc1)C1CC1 95437135 QNQZCSRMPGKXKO-IBGZPJMESA-N 320.396 2.969 30 40 DFEB CCCCCCCCN/C=C1/C(=O)NC(=O)N(CCCC)C1=O 2589097 DTZDMWSDGPQYOG-YPKPFQOOSA-N 323.437 2.699 30 40 DFEB C[C@@H]1CCCC[C@@H]1NC(=O)CO/N=C(\N)c1ccc(Cl)cc1 21585827 XBKYOLQCOVKIPI-RISCZKNCSA-N 323.824 2.672 30 40 DFEB CN1CC[C@H]2[C@@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 108119157 MTURRKJAQBYDCQ-STQMWFEESA-N 324.350 2.893 30 40 DFEB C=C(Br)CNC(=O)c1ccn(-c2ccccc2)n1 58291160 PQHYWTWUUPQLSV-UHFFFAOYSA-N 306.163 2.511 30 40 DFEB C#Cc1cccc(N(C)C(=O)C(=O)NCCC2=CCCCC2)c1 69535070 SRGCKGRQKXQDSK-UHFFFAOYSA-N 310.397 2.637 30 40 DFEB C[C@@H]1CCC[C@](C#N)(NC(=O)c2cc(Br)cn2C)C1 80334945 PCSKSFZHCSZSFZ-YGRLFVJLSA-N 324.222 2.990 30 40 DFEB N#Cc1ccc(SC[C@@H]2CNC(=O)O2)cc1C(F)(F)F 96007245 DFRGYXPEOXAZKV-QMMMGPOBSA-N 302.277 2.778 30 40 DFEB CSc1ccc(C#N)cc1NC(=O)N[C@H](C)c1cnn(C)c1 95403911 BVAQEBAIPSVWEG-SNVBAGLBSA-N 315.402 2.896 30 40 DFEB CC(C)(C)[C@@H]1CCN(C(=O)Nc2cccc(C#N)c2)C[C@H]1O 95467020 ROIUBDFHCAMXKV-HUUCEWRRSA-N 301.390 2.819 30 40 DFEB CN(CCOCc1ccccc1)C(=O)c1sccc1C#N 89346324 YIAMVKPGRCTQJP-UHFFFAOYSA-N 300.383 2.909 30 40 DFEB CC1CCC(NC(=O)CO/N=C(\N)c2ccc(Cl)cc2)CC1 22321371 GQFUKVMOGXHGLB-UHFFFAOYSA-N 323.824 2.672 30 40 DFEB CC(=O)N1CCC(=NOC(=O)C23CC4CC(CC(C4)C2)C3)CC1 408608039 MEONAMMMGQTTAM-UHFFFAOYSA-N 318.417 2.744 30 40 DFEB CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 408728610 PQUUPMGBRPCIAY-YPTWJOLKSA-N 324.380 2.616 30 40 DFEB COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1O 408932552 XJCCNKAILGVQSQ-CPNJWEJPSA-N 312.369 2.988 30 40 DFEB N#C[C@H](C(=O)Cn1ncc2ccccc21)c1nc2ccccc2[nH]1 78657737 FKZOEJDETYOSOX-CYBMUJFWSA-N 315.336 2.789 30 40 DFEB N#CC1(NC(=O)CCC(=O)c2ccccc2)CCSCC1 95975154 AEWXSCOFUOIJFZ-UHFFFAOYSA-N 302.399 2.555 30 40 DFEB Cc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2 19959714 BUADBQCKIXKPQU-JDNHERCYSA-N 310.357 2.560 30 40 DFEB C#CCOc1ccc2ccccc2c1/C=N/NC(=S)NCC 6438708 BDOPDDAXGCIHNB-XDHOZWIPSA-N 311.410 2.670 30 40 DFEB C[C@@H](SC1=CC(=O)c2c(Cl)ccc(O)c2C1=O)C(=O)O 6442679 HFVPFHIMWZJVRA-RXMQYKEDSA-N 312.730 2.515 30 40 DFEB CC1=NNC(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N 104815758 NYONHGJTTBHWMA-QWHCGFSZSA-N 321.167 2.862 30 40 DFEB C[C@H](C#N)CN(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1 58407650 QOFKCIIQEYIBAV-SECBINFHSA-N 306.309 2.576 30 40 DFEB N#CCCN(CCC#N)C(=O)Cc1ccc(C(F)(F)F)cc1 58290564 LTRVWHYMVXLWKU-UHFFFAOYSA-N 309.291 2.904 30 40 DFEB C=CCn1cc(CC(=O)OC)s/c1=N\c1ccc(C)cc1 28114177 QYVPGDWKKUEMRK-MSUUIHNZSA-N 302.399 2.992 30 40 DFEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCc2ccccc2C1 14199063 XRDUVGBXCAXFML-AWEZNQCLSA-N 306.365 2.910 30 40 DFEB C=CCn1c([C@@H](C)NC(=O)c2ccccc2F)n[nH]c1=S 4520746 YVLTXKXBQOCUAS-SECBINFHSA-N 306.366 2.757 30 40 DFEB C=CCOc1cccc([C@H]2NC(N)=Nc3nc4ccccc4n32)c1 7127667 HAIPXFMLMPNYSA-INIZCTEOSA-N 319.368 2.697 30 40 DFEB N#Cc1cc(O)c(-c2c(O)n[nH]c2-c2ccccc2)cc1C#N 96336951 VBLRILQMKBOGPH-UHFFFAOYSA-N 302.293 2.898 30 40 DFEB C[C@@H](C[C@@H](O)c1ccco1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145111 CEQAIKFYANBQCN-IINYFYTJSA-N 301.302 2.984 30 40 DFEB N#Cc1ccc([N+](=O)[O-])cc1Sc1nc(-c2ccncc2)n[nH]1 95407594 IKRMWZKVPIMBJR-UHFFFAOYSA-N 324.325 2.798 30 40 DFEB C[C@H](NC(=O)NCc1cccc(N(C)C)n1)c1cccc(C#N)c1 95437632 AEIPWNWIAWISIW-ZDUSSCGKSA-N 323.400 2.580 30 40 DFEB Cc1nc(C#N)c(C#N)n1Cc1nnc(-c2ccccc2)s1 135480694 LJUOHNZXBANZNH-UHFFFAOYSA-N 306.354 2.502 30 40 DFEB C=CCNC(=O)CCc1ncc(-c2ccc(OCC)cc2)o1 224855142 LVFNTSWSVBISQK-UHFFFAOYSA-N 300.358 2.975 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1nnc(C(C)C)o1 96467960 DEXIXSXGZATMKB-UHFFFAOYSA-N 308.345 2.680 30 40 DFEB CCOC1(/C(O)=N/[C@@H]2CCC[C@@H](C(=O)N(C)C)C2)CCCC1 330031920 FYDIYHDXTAFWES-ZIAGYGMSSA-N 310.438 2.939 30 40 DFEB N#CCCn1ncc2c(NCC3(c4ccccc4)CC3)ncnc21 97200392 INZOXSHCQSBRPT-UHFFFAOYSA-N 318.384 2.884 30 40 DFEB Cc1cccc(OC[C@H]2CCCN(c3cccnc3C#N)C2)n1 1775996016 QZUGCVJGNTZPTI-HNNXBMFYSA-N 308.385 2.952 30 40 DFEB CCOC(=O)c1c(NC(=O)CC)sc2c1CCC/C2=N\O 100087146 GRRCAZAOLAQAPI-CXUHLZMHSA-N 310.375 2.788 30 40 DFEB C=CCN[C@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O 4280186 OEKHKMMPXUDVNR-LLVKDONJSA-N 317.172 2.551 30 40 DFEB O=C1CS/C(=N\N=C\C2=C(c3ccccc3)[C@@H]3C=C[C@H]2C3)N1 4539597 BETQTFFAMORWKK-HETQGSOESA-N 309.394 2.851 30 40 DFEB CCN1C(=O)/C(=N/c2ccccc2C(=O)OC)c2ccccc21 6953775 OEOCWRQEBWOIIR-KNTRCKAVSA-N 308.337 2.961 30 40 DFEB C[C@](C#N)(NC(=O)CN(Cc1ccco1)C1CCCC1)C1CC1 52077042 JMSHGLCGTSMPMF-GOSISDBHSA-N 315.417 2.833 30 40 DFEB C=CCNC(=O)Cn1cccc2cc(-c3ccc(OC)cc3)nc1-2 100210746 AVVJEGVHKDFUOQ-UHFFFAOYSA-N 321.380 2.966 30 40 DFEB C/N=C(\NC)NCc1ccc(OCc2cccc(F)c2)cc1 61735276 LXBHQJRXZXWBKZ-UHFFFAOYSA-N 301.365 2.700 30 40 DFEB C#CCN(CC1CCN(C(C)=O)CC1)[C@H]1CCc2ccccc21 58343891 PFPONZFPTBBLCT-FQEVSTJZSA-N 310.441 2.868 30 40 DFEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=S)NC 12654275 YRLTXHGXCBLOSF-UHFFFAOYSA-N 322.821 2.882 30 40 DFEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N(CC)CC)C1(OC)OC 4029717 GINSEJHUHKRBSM-CYBMUJFWSA-N 322.232 2.904 30 40 DFEB biogenic C=CCn1c([C@@H](C)NC(=O)c2ccc(OC)cc2)n[nH]c1=S 4739076 LDDGSHVIYQAITN-SNVBAGLBSA-N 318.402 2.626 30 40 DFEB C[C@@H](NC(=O)NCc1cccc(N(C)C)n1)c1cccc(C#N)c1 95437633 AEIPWNWIAWISIW-CYBMUJFWSA-N 323.400 2.580 30 40 DFEB C[C@@](CO)(NC(=O)NCc1ccc(C#N)cc1)C1CCCCC1 88483024 UBRYCFCZZIZGGD-SFHVURJKSA-N 315.417 2.689 30 40 DFEB N#Cc1ccc(OCCN2C(=O)CC3(CCCCC3)C2=O)cc1 39992624 WLBACHIHMJYOGZ-UHFFFAOYSA-N 312.369 2.646 30 40 DFEB N#CC1(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCCCC1 80939180 BOXRVQAGTYFHOL-UHFFFAOYSA-N 314.364 2.835 30 40 DFEB COC(=O)/C(=C/C(=O)c1ccccc1)Nc1ccccc1C#N 100587682 WMNNEOZEYREMFR-WJDWOHSUSA-N 306.321 2.910 30 40 DFEB COC(=O)c1cccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1 408965713 XIAVIAUHJJHFFL-SXGWCWSVSA-N 300.270 2.838 30 40 DFEB Cc1ccccc1CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 8232322 UEYIPYYOJRIWSD-LJQANCHMSA-N 319.364 2.834 30 40 DFEB C=C(Br)CNC(=O)c1[nH]c(C)c(C(C)=O)c1CC 49280376 UHDMUXLIHIDOHK-UHFFFAOYSA-N 313.195 2.727 30 40 DFEB N#CCN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 61887007 MRISYLBZBSYKTO-JLSDUUJJSA-N 314.385 2.607 30 40 DFEB CC[C@@H](N[C@@H](C(=O)OC)c1cccc(C#N)c1)c1nccs1 89948055 CNMAEOULFGPGFB-ZIAGYGMSSA-N 315.398 2.970 30 40 DFEB COc1ccccc1S(=O)(=O)NC1(C#N)CCCCCC1 97143766 POBFYEUVNWRWPP-UHFFFAOYSA-N 308.403 2.590 30 40 DFEB C=CCN(CC1CC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1 96501223 ABMOBNNVZCWRTD-UHFFFAOYSA-N 320.336 2.687 30 40 DFEB C=CCN(CC=C)CC(=O)NC1CCC(C(F)(F)F)CC1 96406239 MHBQTYYTURLDRY-UHFFFAOYSA-N 304.356 2.898 30 40 DFEB COC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12 4269831 OGHHQXWLUDBDTB-UHFFFAOYSA-N 311.366 2.933 30 40 DFEB O=C(Nc1cccc(C#Cc2ccccn2)c1)N[C@@H]1CCC[C@@H]1O 96415992 HVHUJOOUETUPQI-MSOLQXFVSA-N 321.380 2.516 30 40 DFEB N#Cc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1 28912743 YESXAVUOWNTENB-NTEUORMPSA-N 309.346 2.612 30 40 DFEB Cc1ccc(C(=O)/C=C/c2cnc(N3CCOCC3)nc2)cc1 59404691 IBQQLFXKGYQBQV-QPJJXVBHSA-N 309.369 2.518 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/C=C/c1ccccc1[N+](=O)[O-] 2664331 XFJRBJQQOBRYAN-FJIBGIISSA-N 321.292 2.890 30 40 DFEB C=CCc1cc(C(=O)NCc2ccco2)cc(OC)c1OC 21897240 YAJKWEJAAROZFT-UHFFFAOYSA-N 301.342 2.955 30 40 DFEB CCCc1nn2c(N)c(C#N)nnc2c1-c1ccc(Cl)cc1 20636130 CKTMNUJRSDPIJH-UHFFFAOYSA-N 312.764 2.851 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1 54488416 CKVIXXUHHVVIIJ-LLVKDONJSA-N 324.358 2.905 30 40 DFEB O=C(Nc1ccc(Cl)cc1)/C(=C1\CCCCCN1)[N+](=O)[O-] 25316042 FZEFAOOSHVTIPV-SEYXRHQNSA-N 309.753 2.930 30 40 DFEB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C#N)c1)c1cccnc1 57991237 KHRATYJZCMGMJG-JTQLQIEISA-N 321.789 2.646 30 40 DFEB C=CCSc1nnc(CC(OC)OC)n1-c1ccccc1 3189649 LDVBDBQWZCIOLV-UHFFFAOYSA-N 305.403 2.707 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12 4097180 VJFMSYZSFUWQPZ-BIPCEHGGSA-N 310.397 2.870 30 40 DFEB biogenic,in-vitro N#C[C@H](C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccn1 49456632 KQAIKGRDGOFGLW-INIZCTEOSA-N 319.364 2.694 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 67456712 ICQYXOWBEDROJY-QWHCGFSZSA-N 314.341 2.562 30 40 DFEB CC[C@H](N[C@@H](C(=O)OC)c1cccc(C#N)c1)c1nccs1 89948054 CNMAEOULFGPGFB-UONOGXRCSA-N 315.398 2.970 30 40 DFEB Cc1cc(N2CCSCC2)ccc1NC(=O)NC[C@H](C)C#N 75109188 UOBKSRYUUHDZIW-GFCCVEGCSA-N 318.446 2.829 30 40 DFEB CCCC(=O)[C@H](CC)C(=O)/C(O)=N/c1nc([N+](=O)[O-])cs1 31817888 XBZWYXJQOCVSRE-ZETCQYMHSA-N 313.335 2.604 30 40 DFEB CC1(C)C[C@H](NC2CCC(Oc3ncccc3C#N)CC2)CO1 561186367 RMUBDDXCOFSCEL-PCKAHOCUSA-N 315.417 2.800 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cccc(F)c1F 96442341 RNSJOMAZGRQFHH-NXEZZACHSA-N 303.330 2.765 30 40 DFEB CC(C)c1ccc(/C(O)=N/C[C@@H](C)N2CCOCC2)c(O)c1 331229277 GHGANFJPJNXOFN-CYBMUJFWSA-N 306.406 2.541 30 40 DFEB CC(C)CCO[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(F)cc1 58419392 CTPZAIIYUARVCX-NSHDSACASA-N 317.382 2.922 30 40 DFEB CC(C)Oc1ccc(Br)cc1/C=N/n1cnnc1 5381413 GXOIUIQQMIJOOU-OMCISZLKSA-N 309.167 2.710 30 40 DFEB O=S(=O)(/N=C(\O)C1=Cc2ccccc2OC1)c1ccccc1 78768802 QZLDKCRITVPOPA-UHFFFAOYSA-N 315.350 2.808 30 40 DFEB COc1ccc(CN/N=C/c2ccc(N(C)C)cc2)cc1OC 20195974 WBNPLYBLCUGFJO-XDHOZWIPSA-N 313.401 2.894 30 40 DFEB N#CCC[C@@H](C#N)CN1CCN(Cc2cccc(Cl)c2)CC1 25230469 ZVUBVZUJQOYUTM-INIZCTEOSA-N 316.836 2.901 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1Cl)C(=O)NCC(F)(F)F 57957155 JGCBZXGLLHYPOD-SSDOTTSWSA-N 306.671 2.657 30 40 DFEB N#Cc1ccc(C(=O)NCc2cccnc2N2CCCCC2)cc1 58290596 RTXOWHSYXYNZMR-UHFFFAOYSA-N 320.396 2.874 30 40 DFEB N#CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1 12776054 VKLFHWISEFFDQN-HNNXBMFYSA-N 323.327 2.956 30 40 DFEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(-n2cncn2)cc1 6541043 BKLGQEGKGLCQBI-CYBMUJFWSA-N 317.352 2.630 30 40 DFEB C[C@@H]1CCCC[C@@H]1N1CNC(=Nc2nc3ccccc3o2)NC1 9111167 RJQPFGCISMWEKW-OCCSQVGLSA-N 313.405 2.804 30 40 DFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 36408833 AIMQYEDWNJBUHT-STQMWFEESA-N 324.384 2.646 30 40 DFEB CCc1ccc2nc(NCCNC(=O)C3CC3)c(C#N)cc2c1 35311096 JBLNGYVMPHDUQW-UHFFFAOYSA-N 308.385 2.607 30 40 DFEB N#Cc1cc(NC(=O)Nc2cnn(CC(F)F)c2)ccc1F 72945419 ACZXNPCDJXYCJW-UHFFFAOYSA-N 309.251 2.803 30 40 DFEB CS[C@H]1CCCC[C@@H]1NS(=O)(=O)Cc1cccc(C#N)c1 96417525 DATBSZSCRDHXOC-GJZGRUSLSA-N 324.471 2.652 30 40 DFEB C=CCNC(=O)[C@@H]1CC(=O)N(CC)[C@H]1c1ccccc1Cl 257323713 WLOMRNSJKYSYJQ-DOMZBBRYSA-N 306.793 2.552 30 40 DFEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](NC(=O)C(C)(C)C)C2)n1 2298174698 NWTCFXYUIFIYJF-CQSZACIVSA-N 314.433 2.701 30 40 DFEB C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccccc1 356653 UJOOHKMYPICBSF-UHFFFAOYSA-N 315.394 2.964 30 40 DFEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1Cl 12364051 FRTUPZJPWCAQMK-CQSZACIVSA-N 323.776 2.661 30 40 DFEB C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccnc1 44937245 LWCFHDPNUMWSLS-SNVBAGLBSA-N 321.789 2.646 30 40 DFEB CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1 4119299 MZVDBDZUJDCBSC-LICLKQGHSA-N 318.812 2.708 30 40 DFEB N#CCc1ccc(OCCNc2ncnc3ncccc23)cc1 95973318 LQIBAYAPHHFCRK-UHFFFAOYSA-N 305.341 2.582 30 40 DFEB COCc1nccc([C@@H]2CCCN(Cc3cccc(C#N)c3)C2)n1 89420463 XUWYMMVNNUCNCR-QGZVFWFLSA-N 322.412 2.874 30 40 DFEB C=CCOc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409356374 NAARSOQRWFHBIL-UHFFFAOYSA-N 321.336 2.549 30 40 DFEB CC[C@]1(c2ccc(C)cc2)CC(=O)N(C[C@H](C#N)CCC#N)C1=O 152410826 MVEVAJVWUIRBTI-HNAYVOBHSA-N 323.396 2.845 30 40 DFEB N/C(=N\c1ccc(Cl)c(F)c1)Nc1ccc([N+](=O)[O-])cn1 225236695 GLRVIYDWKNDBKE-UHFFFAOYSA-N 309.688 2.841 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)C[C@H]2C=CCC2)s1 83150761 VQXQKHCINOGADW-JTQLQIEISA-N 300.405 2.761 30 40 DFEB Cc1n[nH]cc1C(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1 330032465 NKBKXCLDDFWTNN-UHFFFAOYSA-N 310.235 2.741 30 40 DFEB Cn1cc(S(=O)(=O)/N=C(\O)CC/C=C/c2ccccc2)cn1 96416149 PKZWNMKGDWCLFW-WEVVVXLNSA-N 319.386 2.559 30 40 DFEB COc1cccc(OC)c1CC(=O)N[C@H](C)c1cccc(C#N)c1 96462029 HMARCUVUQHURTR-CYBMUJFWSA-N 324.380 2.995 30 40 DFEB C#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OCC 5128456 FATOHLACAWBODY-LCYFTJDESA-N 319.407 2.586 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)Oc3ccccc3)CC2)cc1 32986521 DELWYJVIHXIFJR-UHFFFAOYSA-N 321.380 2.875 30 40 DFEB O=C(n1ccnc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100297160 VLBWJYWEXRBYPB-UHFFFAOYSA-N 314.107 2.992 30 40 DFEB CC1=NNC(=O)[C@H]1[C@H](c1c(Cl)cccc1Cl)C(C#N)C#N 105488392 CIXAEPHPWAOFCO-VXGBXAGGSA-N 321.167 2.862 30 40 DFEB COC(=O)c1ccccc1C(=O)Oc1nc(C)cc(C)c1C#N 3051044 PNYIKDDPBFQRCY-UHFFFAOYSA-N 310.309 2.576 30 40 DFEB C/C(=N\c1ccc(N)cc1)c1c(O)c2ccccc2n(C)c1=O 100362623 KYABYTQPAQDVAC-RGVLZGJSSA-N 307.353 2.967 30 40 DFEB COc1ccccc1/C=N/Nc1nncc(-c2ccccc2)n1 4476783 FVRRYTMLWVOGCR-WOJGMQOQSA-N 305.341 2.993 30 40 DFEB CC(C)CO[C@@H]1CCN(C(=O)NCc2ccc(C#N)cc2F)C1 95965776 VOWYTFRMKFCLFU-OAHLLOKOSA-N 319.380 2.654 30 40 DFEB CC(C)(C#N)C(=O)NC[C@@H](O)c1c(Cl)cccc1Cl 96420024 WZEGWLZWIOZQOR-SNVBAGLBSA-N 301.173 2.693 30 40 DFEB CCS[C@@H](C)c1noc(CN(C)c2cccc(C#N)n2)n1 97228335 OAHKLGBODASIIX-JTQLQIEISA-N 303.391 2.787 30 40 DFEB C/C=C/[C@@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@@]12OC=CC2=O 1534685660 NLJDNGQKENUVRE-ILIUCWEBSA-N 314.337 2.813 30 40 DFEB N#Cc1nc(Oc2cncc(Br)c2)ccc1[N+](=O)[O-] 225618633 FYTFPLRLZCSKKH-UHFFFAOYSA-N 321.090 2.811 30 40 DFEB C=CCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2CC)C1 13566356 VRITWXOFRURIBP-AWEZNQCLSA-N 312.417 2.575 30 40 DFEB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C#N 35380055 SGMNUUYNNNVHNZ-SNVBAGLBSA-N 310.195 2.540 30 40 DFEB CCOC(=O)C1=C(SC)NC(=O)[C@](C)(C#N)C12CCCCC2 4278834 WSWGNKGCEJATMT-HNNXBMFYSA-N 322.430 2.734 30 40 DFEB C[C@H]1Oc2ccccc2O[C@H]1C(=O)OCc1ccccc1C#N 10956172 SRFIKDOKVOTMDB-SJKOYZFVSA-N 309.321 2.830 30 40 DFEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N[C@@H](C)C(C)C)cc1 22323082 LNSRVULGUAMQRC-JBBFIGJUSA-N 319.405 2.546 30 40 DFEB C=CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 4544862 UMTAZOIFNLKZQS-JBVUFVISSA-N 323.348 2.672 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)S(=O)(=O)c1ccc(F)cc1F 69601977 NVRFVMMYZOUKQE-JTQLQIEISA-N 314.357 2.668 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C2CCCC2)CC1 32779322 VYMGKQIYKYSTEA-UHFFFAOYSA-N 300.362 2.531 30 40 DFEB C[C@@H](Oc1ccc(Oc2cccc(F)c2C#N)cc1)C(N)=O 78369060 PQXWEWZNCYWHJL-SNVBAGLBSA-N 300.289 2.742 30 40 DFEB COc1ccc(C[C@@H]2CCCCN2c2ccnc(C#N)n2)cc1 585140413 DJMPAMNPHJBRFL-HNNXBMFYSA-N 308.385 2.958 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCCN3CCCC[C@@H]23)c1 17610768 LEVXMDULTLHBDO-LFGMUVATSA-N 317.389 2.984 30 40 DFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 169332314 AKFHCKXNAMBAKX-VQHUKCBGSA-N 319.364 2.699 30 40 DFEB N#CCN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2 40555773 HGSJSHMKYOCHFO-UHFFFAOYSA-N 308.337 2.624 30 40 DFEB C=CCn1c(N)c(C(=O)N[C@H](C)CC)c2nc3ccccc3nc21 530790 QWWKXTJRMLQPEQ-LLVKDONJSA-N 323.400 2.881 30 40 DFEB C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCC 222905804 DZYFCPPJLXASQL-ZDUSSCGKSA-N 306.381 2.645 30 40 DFEB C#CC[C@@H](OC(=O)c1oc(-c2cnn(C)c2)nc1C)C(C)(C)C 195572002 MVHUFDIKCGCREI-CYBMUJFWSA-N 315.373 2.978 30 40 DFEB N#CCC(=O)N(Cc1ccccc1)C[C@]1(O)CCc2ccccc21 97097770 UPFDPZRGFHLOKL-HXUWFJFHSA-N 320.392 2.763 30 40 DFEB CCOc1ccccc1-n1nc(C#N)c(N2CCC(C)CC2)n1 256046856 INNJFUHSEHGBIQ-UHFFFAOYSA-N 311.389 2.774 30 40 DFEB C[C@@H]1CN(C)[C@H](C)C/C1=N\OC(=O)COc1ccc(Cl)cc1 5124149 BHRGAIXACRWESQ-ZJJJRPFJSA-N 324.808 2.978 30 40 DFEB C=CCN(C(=O)Cn1ncc(=O)c2ccccc21)c1ccccc1 69451125 KADKGQMRFZTYRE-UHFFFAOYSA-N 319.364 2.616 30 40 DFEB CS(=O)(=O)c1ccc(F)c(NCc2ccccc2C#N)c1 26790092 RAGHDULVCAIEOA-UHFFFAOYSA-N 304.346 2.713 30 40 DFEB CCOc1ccc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)cc1 4354515 PCJSSZBUUCSJOA-WOJGMQOQSA-N 308.341 2.768 30 40 DFEB N#CCSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 8734694 HSZRBBAJZAXLBQ-SNVBAGLBSA-N 306.416 2.801 30 40 DFEB Cc1c(Cl)cccc1OCC(=O)N[C@@]1(C#N)CCSC1 96412368 WFUQOBAXVFLOEQ-CQSZACIVSA-N 310.806 2.543 30 40 DFEB O=S(=O)(Cc1ccon1)/N=C(\O)C1(c2ccccc2)CCC1 78976584 GDTPGWIRHKEQRB-UHFFFAOYSA-N 320.370 2.583 30 40 DFEB N#Cc1cnc(SCC(=O)c2ccc(Cl)cc2)nc1N 23105869 MEXSZPRIJCZIAJ-UHFFFAOYSA-N 304.762 2.559 30 40 DFEB CCC(CC)CS(=O)(=O)/N=C(\O)CCc1cscn1 79102111 LOVWHPNVAQUJBS-UHFFFAOYSA-N 304.437 2.798 30 40 DFEB C[C@H](O/N=C(/N)Cc1ccccc1)C(=O)N(C)c1ccccc1 79862198 ATLHQTHSDHXPFN-AWEZNQCLSA-N 311.385 2.569 30 40 DFEB N#Cc1ccc(N2CCC[C@@]3(CCC(=O)N3CC3CC3)CC2)nc1 96071946 RHZLLDUDTLUVCO-LJQANCHMSA-N 324.428 2.715 30 40 DFEB N#Cc1cccc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)c1 5885441 RYCZIBCGZQFZLF-UHFFFAOYSA-N 324.308 2.960 30 40 DFEB Cc1cnc(N(C)[C@@H]2CCCN(c3ccc(C#N)cc3)C2)nc1 2086865031 BVOZBKQLRADQQY-QGZVFWFLSA-N 307.401 2.762 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)cc2O)n1 11865317 YQTBWXQVPDVTMX-UHFFFAOYSA-N 314.366 2.956 30 40 DFEB biogenic N#Cc1ccc(OCC(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 40462051 IKXJLPUXPKPZAR-GFCCVEGCSA-N 312.291 2.738 30 40 DFEB C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O 4706361 ZHOLUHXKCIXGSR-GBHAUCNQSA-N 300.398 2.834 30 40 DFEB in-vitro Cc1ccc(C)c(N/N=C(\C#N)c2nc3ccccc3c(=O)[nH]2)c1 104824333 FSDOKOQYUPEBLV-XQNSMLJCSA-N 317.352 2.880 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccccc1F 22614199 WFLBBQNVMBIORB-UHFFFAOYSA-N 312.344 2.923 30 40 DFEB N#CCOc1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1 23150850 OMMAOKHZPFEMHH-UHFFFAOYSA-N 319.320 2.683 30 40 DFEB C[C@@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@@]2(C)O[C@@H]2C1 100929373 BZWBYIYAILBAGK-ZTFGCOKTSA-N 318.369 2.734 30 40 DFEB Cc1occc1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 23451080 WFFDSHDSJYNGRW-UHFFFAOYSA-N 323.396 2.808 30 40 DFEB Cc1nnc(N[C@H](C)c2ccc(-n3cncn3)cc2)c(C#N)c1C 24054504 IEZGVFPVOQNXOU-CYBMUJFWSA-N 319.372 2.719 30 40 DFEB C=CCSCC(=O)NC[C@@H]1CCN(c2ccccc2OC)C1 58369305 CVGUNQBJEVKTMT-AWEZNQCLSA-N 320.458 2.557 30 40 DFEB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1CC#N 13768437 IPFRZPYAANSJFD-CGTJXYLNSA-N 300.402 2.887 30 40 DFEB C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(O)cc1O 4519774 AMERUNISNDMTKE-RQZCQDPDSA-N 312.285 2.714 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(O)cc1 18190384 KAVJRZNIZKEJOB-HNNXBMFYSA-N 310.357 2.642 30 40 DFEB CN(C)CCN(Cc1ccco1)c1ccc(Cl)c(C#N)n1 95413858 SGMHIMZMKDAKPW-UHFFFAOYSA-N 304.781 2.768 30 40 DFEB N#CCCn1ccc(NC(=O)Nc2ccc(O)c(Cl)c2)n1 190964549 XNLRHBJJKQOMJN-UHFFFAOYSA-N 305.725 2.800 30 40 DFEB NC(=O)N=C(/C=C1\Nc2ccccc2NC1=O)c1ccccc1 254622597 AZKVBFWPHNMXGK-YKHMLZOBSA-N 306.325 2.503 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C/C2(c3ccccc3)CC2)cc1 1722427 KSVOLKCMXBHEGR-QGOAFFKASA-N 314.410 2.991 30 40 DFEB COc1ccc(C#N)cc1Cn1ccnc1[C@@H](O)c1ccccc1 154850799 VXWVRJGXXVETMC-SFHVURJKSA-N 319.364 2.893 30 40 DFEB COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 19848771 GRLAGQYJKREIPF-HMMYKYKNSA-N 309.413 2.847 30 40 DFEB C[C@H](OC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 5061931 YLNYNASHXGFVFA-NSHDSACASA-N 312.300 2.881 30 40 DFEB N#CCN(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 54246673 LHCWYRIDIHYNAB-UHFFFAOYSA-N 309.325 2.690 30 40 DFEB C[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 47538242 VYDMDSHUVKDZPF-VIFPVBQESA-N 323.312 2.809 30 40 DFEB Cc1ccc(C)n1-c1c(C(=O)Nc2cccc(C#N)c2)cnn1C 57192992 PKTYYNZSVIUQCO-UHFFFAOYSA-N 319.368 2.952 30 40 DFEB Cc1ccc(NC(=O)CO/N=C(\N)c2ccc(F)cc2)cc1F 29464514 IHISLQPMRGWZJZ-UHFFFAOYSA-N 319.311 2.549 30 40 DFEB N#Cc1ccc(OCCn2cc(C(F)(F)F)ccc2=O)cc1 12986779 LDZNIGLUGXDQHG-UHFFFAOYSA-N 308.259 2.818 30 40 DFEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2C(F)(F)F)C1=O 3528145 ROFIOFDXAXHOPK-NACCWKTGSA-N 313.279 2.760 30 40 DFEB N#CC1(C(=O)N[C@H]2CCCN(c3cccc(F)c3)C2)CCCC1 71909331 HMYDHYYZUPUIBF-HNNXBMFYSA-N 315.392 2.995 30 40 DFEB C=CCOc1c(I)cc(OC)cc1C#N 225288917 ZZOQERDHKJBWHE-UHFFFAOYSA-N 315.110 2.736 30 40 DFEB N#CC1(c2nc(-c3cccc(CN4CCOCC4)c3)no2)CCC1 96449316 YROFPVVHQWLWCR-UHFFFAOYSA-N 324.384 2.514 30 40 DFEB C[C@@H]1CC[C@H](CO)CN1Cc1ccc(C#N)cc1Br 96496430 IVZCBADXBDQNET-YPMHNXCESA-N 323.234 2.914 30 40 DFEB COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 5352249 APXIOBIHMSMFLO-OQLLNIDSSA-N 316.273 2.958 30 40 DFEB C[C@@H]1CN(Cc2ccc(C#N)cc2)CCN1Cc1ccncc1F 2086934981 UCMJVFQAPZNSFK-OAHLLOKOSA-N 324.403 2.799 30 40 DFEB Cc1sc2nc(C)n(/N=C/c3ccccc3O)c(=O)c2c1C 411678 LOWMBNGZXOQCLW-CAOOACKPSA-N 313.382 2.971 30 40 DFEB Cc1ccc(-c2nc(C#N)c(N3CCN(CCC#N)CC3)o2)cc1 27026734 LVNQLUMNBHRDQN-UHFFFAOYSA-N 321.384 2.557 30 40 DFEB C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccccc1C 8128841 IPGONOGHARXCPI-GFCCVEGCSA-N 302.403 2.892 30 40 DFEB N#Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1 53666626 PXTWDTRKTRWWER-UHFFFAOYSA-N 319.408 2.559 30 40 DFEB COc1ccc([C@]2(C#N)CC[C@H](OC(C)=O)CC2)cc1OC 100740069 CFCQFUDDZVGWAZ-KDYLLFBJSA-N 303.358 2.971 30 40 DFEB N#Cc1ccc(OC2CCN(Cc3noc(C4CC4)n3)CC2)cc1 69631616 HTPGZFRIGLFQDY-UHFFFAOYSA-N 324.384 2.862 30 40 DFEB CCN1C(=O)/C(=N\Nc2cccc(C(=O)O)c2)c2ccccc21 13337346 KKFJWTIASBQWRQ-CYVLTUHYSA-N 309.325 2.568 30 40 DFEB Cc1ccccc1N1CC(=O)C(c2nc3ccccc3n2C)=C1N 5214014 HAZUAXVFPZZDDN-UHFFFAOYSA-N 318.380 2.598 30 40 DFEB Cc1cccn(Cc2ccc(C#N)cc2Br)c1=O 97046843 DMDKGYQRFPWGRR-UHFFFAOYSA-N 303.159 2.839 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCc2cccc(C)c2)cc1 408707756 DQBHZFWLODFEQO-UHFFFAOYSA-N 324.380 2.815 30 40 DFEB C[C@@H](Nc1ccc(C#N)cn1)[C@@H]1CN(Cc2ccccc2)CCO1 95400753 OBTDJGRLGAWVAX-QAPCUYQASA-N 322.412 2.655 30 40 DFEB CSC[C@H](C)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N 96428092 QNCZJIRZYQCIEF-VIFPVBQESA-N 318.851 2.584 30 40 DFEB Nc1nnnn1N=Cc1ccc(-c2ccc(Cl)cc2Cl)o1 254439626 VULMLFKSMVIYNL-UHFFFAOYSA-N 323.143 2.704 30 40 DFEB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccccc1C#N 50886 NTUDUWWBNQVJKL-MRXNPFEDSA-N 310.309 2.857 30 40 DFEB CCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@@]2(C)CCC(=O)C=C2C1 1762779 GVNFKBBPEAGHCK-XIKOKIGWSA-N 322.401 2.825 30 40 DFEB COc1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1 16741882 HJLRNBTWELPVMY-UHFFFAOYSA-N 323.356 2.921 30 40 DFEB Cc1noc(C)c1CS/C(N)=N/c1ccc2c(c1)OCCO2 25864281 DJLXFVVNASPCHQ-UHFFFAOYSA-N 319.386 2.942 30 40 DFEB COc1ccc(N/N=C(\C#N)C(=O)c2ccc(OC)cc2)cc1 103743917 LWZVITCTUNBYOH-CAPFRKAQSA-N 309.325 2.878 30 40 DFEB O=[N+]([O-])c1ccccc1-c1nnc(/N=C(\O)C(F)(F)F)o1 20496250 JPOPORIVBMYACA-UHFFFAOYSA-N 302.168 2.795 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(F)cc2F)c1 3231732 YGUIFMGGFAPEFM-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C#N)cc1 3474513 GZCBYLJBCJVUBI-UHFFFAOYSA-N 324.336 2.671 30 40 DFEB C[C@@H](OC[C@H]1CCCO1)C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665276 IXXIGVVYKKZVGH-TZMCWYRMSA-N 319.405 2.637 30 40 DFEB N#C[C@@H]1[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 218596742 LWNVZBBTPDYLKE-PMPSAXMXSA-N 301.342 2.905 30 40 DFEB C=CCOC(=O)N1CCCC[C@H]1/C=N/[S@@](=O)C(C)(C)C 212414779 DWPGWDFDPRCYPN-PWLPGFSNSA-N 300.424 2.697 30 40 DFEB COCCCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N 35672232 YROZFWOSBMSBGG-UHFFFAOYSA-N 302.290 2.570 30 40 DFEB CCOCCOc1c(N)cc(C#N)n1Cc1cccc(F)c1 225876683 HMMZLLCCEDEQHT-UHFFFAOYSA-N 303.337 2.545 30 40 DFEB C=CCNC(=S)Nc1nc(C)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225925784 XBNJKBBHJPBBNW-RYUDHWBXSA-N 319.478 2.740 30 40 DFEB C#CC[C@H](OC(=O)c1ccc(-n2ccnc2)nc1)c1ccccn1 195576385 LSIYEQVJVBEHNV-INIZCTEOSA-N 318.336 2.584 30 40 DFEB Cc1ccc(C(=O)[C@H](C#N)C(=O)CCc2cnn(C)c2)c(C)c1 101374052 SMLZTOHAHWGMAS-MRXNPFEDSA-N 309.369 2.561 30 40 DFEB C=CCN1CCCC12CCN(C(=O)CC1(OC)CCC1)CC2 2055819440 VBTUTUSNIXOKNC-UHFFFAOYSA-N 306.450 2.589 30 40 DFEB O=C(O)c1ccc(/C=N\n2c(S)nnc2-c2ccccc2)cc1 4754997 GLZSDIMNGWESIQ-YVLHZVERSA-N 324.365 2.814 30 40 DFEB CC(C)(C)c1n[nH]c(SCC(=O)Nc2sccc2C#N)n1 12256027 WZCBRQZLCCQXLO-UHFFFAOYSA-N 321.431 2.766 30 40 DFEB CS(=O)(=O)c1cccc(OCc2ccc(C#N)cc2F)c1 36325617 BCJQXZKGQAHTCI-UHFFFAOYSA-N 305.330 2.680 30 40 DFEB Cc1cccc(NC(=O)[C@@H]2CCCN2Cc2ccccc2C#N)n1 69656948 GODLJTUVMLKSEG-KRWDZBQOSA-N 320.396 2.865 30 40 DFEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 4736963 OCZGEMWCPFMTFC-INIZCTEOSA-N 310.357 2.699 30 40 DFEB CC(C)n1cc(C(=O)c2cc(Cl)ccc2O)cc(C#N)c1=O 5860944 IOZQDYVKDHHCMU-UHFFFAOYSA-N 316.744 2.891 30 40 DFEB COc1nccc(N2Cc3cnc(C(C)(C)C)nc3C2)c1C#N 67713612 WILQVJGQJQIPGJ-UHFFFAOYSA-N 309.373 2.570 30 40 DFEB CCC1(CC)[C@@H](OC)C[C@H]1N(C)C(=O)c1cc(C#N)cn1C 89948112 BRLNYMISOSJCAA-CABCVRRESA-N 303.406 2.562 30 40 DFEB Cc1csc(SCCS(=O)(=O)c2ccc(C#N)cc2)n1 78999126 OOCCCLDTKLLHKD-UHFFFAOYSA-N 324.452 2.889 30 40 DFEB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)nc1 69674832 JUWLIWPBENZOCF-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB CCCC1(CCC)C(=O)NC(=Nc2ccc(OC)cc2)NC1=O 6493319 BWOLSYBYDXOPKY-UHFFFAOYSA-N 317.389 2.515 30 40 DFEB biogenic C/C(=N\Nc1nc2ccccc2c(=O)n1C)c1cc(C)oc1C 61466662 YEHGAUAEWFGDEF-YBFXNURJSA-N 310.357 2.979 30 40 DFEB C=CCOc1ccccc1CN1C(=O)/C(=N\O)c2ccccc21 46085074 HOHUXERHRNZHKI-ZPHPHTNESA-N 308.337 2.977 30 40 DFEB C[C@](O)(CNC(=O)/C=C/c1cccc(C#N)c1)c1cccs1 80879565 RGKOUHZLZDAKSH-OZSKJFCKSA-N 312.394 2.657 30 40 DFEB Cn1ccc(C(=O)Nc2cc(C(C)(C)C)sc2C#N)cc1=O 91208057 VHJCFYOFUGLBIC-UHFFFAOYSA-N 315.398 2.868 30 40 DFEB O=S(=O)(/N=C(\O)NC1CCCCC1)c1ccc2c(c1)CCC2 1515 NFRPNQDSKJJQGV-UHFFFAOYSA-N 322.430 2.700 30 40 DFEB in-man C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccc(OC)c1)CCO2 2055746053 FNCOLYKXAXAXLK-KURKYZTESA-N 303.402 2.630 30 40 DFEB CN(C(=O)[C@H]1CCCN(Cc2ccccc2)C1)C1(C#N)CCC1 69417105 VKJQZZLGMXAHNO-KRWDZBQOSA-N 311.429 2.803 30 40 DFEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccccc1 102880429 XEYHZVXLZFYBDU-ZROIWOOFSA-N 309.281 2.726 30 40 DFEB CN(Cc1ccccc1C#N)C[C@H](O)COCc1ccccc1 71907389 PZPZPHKTUOZURK-IBGZPJMESA-N 310.397 2.568 30 40 DFEB Cc1nnc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)s1 12801038 PZHQQBPEIOGPPD-UHFFFAOYSA-N 313.342 2.663 30 40 DFEB CN(C/C(O)=N/S(=O)(=O)c1ccc(F)cc1)c1ccccc1 91436931 FIIMAMXBPCKTFM-UHFFFAOYSA-N 322.361 2.607 30 40 DFEB C#CCOc1ccc(NC(=O)N2CCOC3(CCCC3)C2)cc1 96477809 JQJLTFQPDQESSP-UHFFFAOYSA-N 314.385 2.876 30 40 DFEB Cn1cnc2ccc(C(=O)N[C@@H](CCC#N)c3ccccc3)nc21 1566616175 SUKUZUQPUVPUNZ-AWEZNQCLSA-N 319.368 2.743 30 40 DFEB CCSc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 223688228 CTRIOGZAJSCTIA-UHFFFAOYSA-N 304.350 2.761 30 40 DFEB COC(=O)Cn1c(-c2ccc(C)cc2)cnc1SCC#N 44085288 CTDBHOUKMJXHEP-UHFFFAOYSA-N 301.371 2.647 30 40 DFEB C=CCOC[C@H]1CN(Cc2ccc(C)o2)Cc2ccnn2C1 96059224 SKUDMFHCWFFBBZ-HNNXBMFYSA-N 301.390 2.619 30 40 DFEB C[C@H]1[C@H](c2ccccc2)C[C@@H](C)N1S(=O)(=O)CCCC#N 96428315 NBZKVDXTUBEMOD-IJEWVQPXSA-N 306.431 2.886 30 40 DFEB N#Cc1ncn(Cc2ccc(Br)c(F)c2)c1C#N 126215150 WBDIQBAKTMEQJL-UHFFFAOYSA-N 305.110 2.576 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 4380195 AXLRTSCFEIFQHV-NXWUTFNCSA-N 306.365 2.883 30 40 DFEB N#Cc1c(N)c(C(=O)c2ccc3c(c2)CCCC3)n2c1CCC2 35326299 CXOXQRDXHZCLOC-UHFFFAOYSA-N 305.381 2.998 30 40 DFEB CC(C)(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 8555958 GYAJOQLLDSLLBG-UHFFFAOYSA-N 307.444 2.968 30 40 DFEB CC(C)(C#N)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1 57080940 YOHZAGARKSLHBS-UHFFFAOYSA-N 323.799 2.673 30 40 DFEB C[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1 3232900 OITRYJCQRBLPCV-CYBMUJFWSA-N 308.337 2.592 30 40 DFEB COC(=O)COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 6420190 KTNAWBWEGJVMOE-VCHYOVAHSA-N 324.340 2.561 30 40 DFEB CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccccc1 409071972 AAKSIYWKIJGBDU-LFIBNONCSA-N 321.354 2.661 30 40 DFEB N#Cc1ccc(OC[C@H](O)CNCCC2=CCCCC2)cc1 7063730 QYHAQZSDRZWBOP-QGZVFWFLSA-N 300.402 2.778 30 40 DFEB C=C(C)CN(C)S(=O)(=O)Cc1cc(-c2ccc(F)cc2)no1 96010040 FMJSBKOAKCYWPC-UHFFFAOYSA-N 324.377 2.818 30 40 DFEB Cc1ccc(CS(=O)(=O)N(C)[C@](C)(C#N)C2CC2)cc1F 194815808 AGPZWIZGZXJABC-OAHLLOKOSA-N 310.394 2.588 30 40 DFEB CCOc1ccc2c(c1)C[C@@H](C(=O)[C@@H](C#N)c1ccccn1)CO2 72270443 NQZMUWWUHDNKPP-ZBFHGGJFSA-N 322.364 2.908 30 40 DFEB CCOC(=O)C(C(=O)OCC)[C@@H]1CC[C@]2(C)CCC(=O)C=C2C1 5352448 GVNFKBBPEAGHCK-KZULUSFZSA-N 322.401 2.825 30 40 DFEB C=CC1CCN(C(=O)NCc2ncc(C)c(OC)c2C)CC1 89702207 YGLVIPVGOXRUNU-UHFFFAOYSA-N 303.406 2.815 30 40 DFEB CC(=O)Nc1ccccc1OCC(=O)Nc1cccc(C#N)c1 3346292 NUSWCGJRHWHMKH-UHFFFAOYSA-N 309.325 2.534 30 40 DFEB Cc1cccc(C(=O)NCCC(=O)Nc2sccc2C#N)c1 12767840 PWGDNNNIDPMMIC-UHFFFAOYSA-N 313.382 2.687 30 40 DFEB C=CCc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OC 13843879 MYCCKABECWQYHK-WQLSENKSSA-N 305.355 2.756 30 40 DFEB C=C(C)CN1CCC(NC(=O)N[C@H](C)CC[C@H]2CCCO2)CC1 71879852 BALMTMATRDLJJP-NVXWUHKLSA-N 323.481 2.674 30 40 DFEB CC[C@@H](Cc1ccc(C)cc1)NS(=O)(=O)CC1(C#N)CC1 97144472 OJMRUVKADWFOIQ-HNNXBMFYSA-N 306.431 2.539 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)c2ccnc(-n3ccnc3)c2)n1 97164001 WKLVEXZBVIHMHS-LBPRGKRZSA-N 309.354 2.522 30 40 DFEB C#CCOc1ccccc1CN(C)C(=O)c1cnc(C)nc1CC 95398486 YRUAQTQDKWQKGY-UHFFFAOYSA-N 323.396 2.632 30 40 DFEB N#Cc1ccc(COc2ccc3nc4n(c(=O)c3c2)CCC4)cc1 79474217 VVMJZNOITGESRK-UHFFFAOYSA-N 317.348 2.793 30 40 DFEB COc1cccc(C/N=C(/N)N(C)C2CC2)c1OC1CCCC1 195559365 DVVKLISVRSPPAS-UHFFFAOYSA-N 317.433 2.926 30 40 DFEB C=CCN1CCC(NC(=O)N[C@H]2CCCC[C@@H]2SC)CC1 95399915 QDTQSKMZUAPDIA-GJZGRUSLSA-N 311.495 2.610 30 40 DFEB N#Cc1cc(F)ccc1N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 91505085 NUPDLQBMOYXYOR-PXAZEXFGSA-N 313.376 2.677 30 40 DFEB Cc1ccc(-c2noc(CSc3ncc(C#N)c(N)n3)n2)cc1 12534102 UITXDRQJXGZJTI-UHFFFAOYSA-N 324.369 2.581 30 40 DFEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](C)S2)cc1 13576526 GUHXPWNDHCGMCN-YAFRSCOQSA-N 305.403 2.807 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(Cl)c1 4185185 BCVQTWWXLYPXMM-CYBMUJFWSA-N 322.817 2.862 30 40 DFEB Cc1csc([C@H](C#N)C(=O)c2ccc(N3CCCC3)nc2)n1 97164004 VTLMMYAROJNJTH-CYBMUJFWSA-N 312.398 2.937 30 40 DFEB COc1cc(C#N)cc(Cl)c1OC[C@H](O)CC(F)(F)F 189409761 KNVFDLNMZYSEMS-MRVPVSSYSA-N 309.671 2.912 30 40 DFEB CCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225817704 YPOLOBYGDHUYQJ-INIZCTEOSA-N 304.346 2.627 30 40 DFEB N#Cc1ccc2c(c1)CN(C(=O)c1cccnc1)[C@@H]2c1cnco1 96086964 KVPFUNVCXTXXCR-KRWDZBQOSA-N 316.320 2.687 30 40 DFEB C#CCn1/c(=N/C(=O)C(C)C)sc2cccc(OCC)c21 100910299 ARSLXYAVLWHRES-MSUUIHNZSA-N 302.399 2.818 30 40 DFEB N#Cc1ncn(Cc2csc(Cc3ccc(Cl)cc3)n2)n1 32329568 GHSKZXUKDUFJSH-UHFFFAOYSA-N 315.789 2.899 30 40 DFEB CC[C@H](C#N)NC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 69563563 YGLVXYXVSSIJKN-NXEZZACHSA-N 300.280 2.891 30 40 DFEB COc1cccc(C(=O)OCc2cc(C#N)ccc2F)c1O 8774393 OYRCOTUIUROUMH-UHFFFAOYSA-N 301.273 2.769 30 40 DFEB N#Cc1cccc(CN2CCC3(CC(Nc4ncccn4)C3)C2)c1 108527965 ACKXRIKMQWDXTK-UHFFFAOYSA-N 319.412 2.815 30 40 DFEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1 20637373 IESQYNQWYCWZTA-WFASDCNBSA-N 306.300 2.857 30 40 DFEB COCCOc1ccc(CNc2c(F)cc(C#N)cc2F)cn1 58269162 OFRBUPUWJMDIJE-UHFFFAOYSA-N 319.311 2.869 30 40 DFEB COCCn1nc(C)c(CNc2c(F)cc(C#N)cc2F)c1C 58227356 HAHAJSBUNPUAFU-UHFFFAOYSA-N 320.343 2.908 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCCC1 69347966 LUBCBXJALONHRA-UONOGXRCSA-N 320.462 2.686 30 40 DFEB N#Cc1ccnc(SCCCS(=O)(=O)c2ccccc2)c1 63537282 SNUOVDAMXHBMMS-UHFFFAOYSA-N 318.423 2.909 30 40 DFEB CC(=O)c1ccc(OC[C@H](O)CN(CCC#N)CC(C)C)cc1 6654393 LBHVEEBYTBLVKM-QGZVFWFLSA-N 318.417 2.501 30 40 DFEB Cc1nc(C(=O)N2CCC[C@@H]2c2c(C)nn(C)c2C)ccc1C#N 75130314 ANVPOCDTELDQTD-MRXNPFEDSA-N 323.400 2.589 30 40 DFEB C#CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1 73640191 GUDNWTPOOMZMIU-UHFFFAOYSA-N 301.254 2.653 30 40 DFEB CC(C)(C)OC(=O)N1CCC(COc2ncccc2C#N)CC1 72202850 UKOCUNIOKKLRMC-UHFFFAOYSA-N 317.389 2.979 30 40 DFEB Cc1cc(N2CCC[C@H](Oc3ncccc3F)C2)c(C#N)cn1 565476308 OVBLYWGJZCZWMT-AWEZNQCLSA-N 312.348 2.844 30 40 DFEB C=CCO[C@@H]1CCN(Cc2nccn2C)[C@H]1Cc1ccccc1 96200085 NFTWHPRCKOYYAN-ZWKOTPCHSA-N 311.429 2.808 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 100005545 ZUPWRAGGXBPJEB-OBGWFSINSA-N 323.312 2.785 30 40 DFEB COCc1cc(C)nc(N/N=C\c2ccc(N(C)C)cc2)c1C#N 31849049 SAACFBQVCMTCFG-JAIQZWGSSA-N 323.400 2.920 30 40 DFEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3[C@H](O)C[C@@]21C 4991314 RDUNBMAAHIFRCA-RKGSWTEASA-N 312.409 2.583 30 40 DFEB COc1cccc(NC(=O)[C@@H](C#N)C(=O)CCc2ccco2)c1 103503669 VOUFAKGLHFKVQI-HNNXBMFYSA-N 312.325 2.568 30 40 DFEB C=CCNc1nc(C(=O)OCc2nnsc2Cl)cs1 26598924 HECVEZCCUOKOFB-UHFFFAOYSA-N 316.795 2.603 30 40 DFEB C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1N 4313920 ODEPZEFCPRXSRM-ZCFIWIBFSA-N 314.201 2.970 30 40 DFEB N#Cc1c(N2CCNCC2)nc(-c2ccco2)c2c1CCCC2 4785376 NWGIJBRDVFIBHQ-UHFFFAOYSA-N 308.385 2.502 30 40 DFEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCOc2ccccc21 7215538 NBEWEMKLVHGEHN-OAHLLOKOSA-N 308.337 2.577 30 40 DFEB CCOc1ccc(Cn2ncnc2-c2cccc(C#N)c2)nc1 83597272 ZKQQPWZGPUCSAC-UHFFFAOYSA-N 305.341 2.659 30 40 DFEB COn1cc(C(=O)c2ccc(C)cc2)c2cc(C#N)c(C#N)cc21 96336558 JDYOUUYIPYZZKN-UHFFFAOYSA-N 315.332 2.982 30 40 DFEB C=C(Br)CNC(=O)NCc1cc(F)ccc1F 71856662 ILZFACPVYKVMEW-UHFFFAOYSA-N 305.122 2.673 30 40 DFEB C#CCCCCNC(=O)N1CCN([C@H](C)c2ccsc2)CC1 97143011 NYLIGGFIGIUFIB-OAHLLOKOSA-N 319.474 2.940 30 40 DFEB CC(=O)c1ccc(C#N)c(N2CCN(c3ccccc3O)CC2)c1 97109276 BXMVDPPHJDMKCJ-UHFFFAOYSA-N 321.380 2.793 30 40 DFEB CC(C)(C#N)C(=O)N1CCC[C@@H](c2cc(C(F)(F)F)[nH]n2)C1 76059792 HBMJQXFHAMJZNT-SECBINFHSA-N 314.311 2.684 30 40 DFEB CN1C[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1 95997037 MFPUIRHQZITFOL-NVXWUHKLSA-N 322.368 2.976 30 40 DFEB N/C(=N/C[C@H]1CCCN(Cc2cccs2)C1)N1CCCCC1 75127931 BOIGEZKTHNADOO-OAHLLOKOSA-N 320.506 2.761 30 40 DFEB CCOC(=O)c1sc(OCc2ccccc2)c(C#N)c1N 225850367 SAPAEWXQOUBEBH-UHFFFAOYSA-N 302.355 2.958 30 40 DFEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(C(=O)O)cc1 223732307 JFAKBPIFBPDHPQ-UHFFFAOYSA-N 309.325 2.716 30 40 DFEB CNC(=O)[C@H]1CCC[C@H]1Nc1cc(C#N)ccc1C(F)(F)F 390835356 LSJQKDCXCKWHRU-CMPLNLGQSA-N 311.307 2.904 30 40 DFEB Cc1cc(C)n([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 69510935 KUWNSGRFQJXUSG-QGZVFWFLSA-N 308.385 2.849 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(N2CCC[C@H](CC(N)=O)C2)c1 97096783 FDARJNNVFXGJQP-LLVKDONJSA-N 311.307 2.669 30 40 DFEB COc1cc(/C=N/Nc2nc(C)cs2)cc(OC)c1OC 5756454 ZYNQBLTYVKKOLY-VIZOYTHASA-N 307.375 2.923 30 40 DFEB CC(C)NC[C@H](O)CON=C1c2ccccc2-c2ccccc21 5553931 OEGWPRNLYDDOKP-AWEZNQCLSA-N 310.397 2.795 30 40 DFEB N#Cc1ccc(CC(=O)NCCCn2cnc3ccccc32)cc1 69508277 OONXQRAXCFWEQP-UHFFFAOYSA-N 318.380 2.657 30 40 DFEB O=C(O)CC1=C(c2ccccc2)[C@@](O)(c2ccccc2)CC1=O 1603084 CVXVASZAXUJKJP-IBGZPJMESA-N 308.333 2.776 30 40 DFEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc([N+](=O)[O-])c1 101557696 OQQJQYLIPBDOAU-UKTHLTGXSA-N 310.265 2.693 30 40 DFEB N#Cc1cccc(C(=O)NCCCc2nc3ccccc3[nH]2)c1 21527990 XGZNQKFDXOOVNP-UHFFFAOYSA-N 304.353 2.797 30 40 DFEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3cccc(C)n3)C2)C1 107228944 PMRPRJSQMBDGMP-MSOLQXFVSA-N 302.418 2.716 30 40 DFEB Cc1ccc(-n2nnnc2[C@@H](C#N)C(=O)c2ccc(F)cc2)cc1 16311432 TVPBWVHVIXFVBP-HNNXBMFYSA-N 321.315 2.600 30 40 DFEB CCc1nnc(S)n1/N=C/c1ccc(N2CCCCC2)o1 60689033 IXQJOQWFNATMKR-XNTDXEJSSA-N 305.407 2.595 30 40 DFEB C#CCN(Cc1ccc(C)cc1)C(=O)N[C@H](C)c1cnn(C)c1C 58393638 BRJCRPFJTRILRL-OAHLLOKOSA-N 324.428 2.943 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N[C@@H]1CCCc2ccccc21 3442070 HBQLEVICZNMFFE-MRXNPFEDSA-N 312.394 2.914 30 40 DFEB CCC(CC)/C(O)=N/S(=O)(=O)c1cc(OC)ccc1OC 48492961 ZFZFWNIRFLYMJW-UHFFFAOYSA-N 315.391 2.785 30 40 DFEB COc1ccccc1[C@H]1C[C@H]1NC(=O)NCc1cccc(C#N)c1 69704114 GNLHMVWANGXWTE-IAGOWNOFSA-N 321.380 2.922 30 40 DFEB C[C@@H](Nc1cccc(Oc2ccc(C#N)cn2)c1)C(=O)NC1CC1 95406487 RSBQUUJVANVRAO-GFCCVEGCSA-N 322.368 2.825 30 40 DFEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)ccc1OC 408850472 AQKVKGLXKFBYPR-XDAOMMTBSA-N 306.387 2.626 30 40 DFEB CCN(CC(=O)Nc1ccccc1OC)c1ccc(C)c(C#N)n1 225591907 FXJRPWPYEZAWFS-UHFFFAOYSA-N 324.384 2.735 30 40 DFEB N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1 85435972 CJODYNQBENBRMC-LJQANCHMSA-N 308.381 2.838 30 40 DFEB biogenic,in-vitro COc1ccc(C(=O)/C=C\[n+]2ccc(N3CCCC3)cc2)cc1 33374009 SPPKSMFAIKTBNO-GDNBJRDFSA-N 309.389 2.937 30 40 DFEB C=CCN1CCO[C@H]2CCN(Cc3ccc(F)c(F)c3)CC[C@H]21 2055745915 QADMGZUFWXAEQX-MSOLQXFVSA-N 322.399 2.816 30 40 DFEB CS(=O)(=O)[C@H]1CCC[C@@H](Nc2c(Cl)cccc2C#N)C1 78301174 IBTMXSHWNWACCD-NEPJUHHUSA-N 312.822 2.979 30 40 DFEB N#CCCN(CCC#N)C(=O)/C=C/c1ccnc2ccccc12 71910529 WUKCQXSDILMZOX-BQYQJAHWSA-N 304.353 2.904 30 40 DFEB CN(C)c1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1 11030924 HWUDIGHFPUQKBA-UHFFFAOYSA-N 310.353 2.860 30 40 DFEB C=CCNC(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 48538523 PYKWKBYQTFDQGA-VXGBXAGGSA-N 307.369 2.747 30 40 DFEB CCOc1ccccc1NS(=O)(=O)c1ccc(C#N)cc1 7057440 PQLTYUYDHIVIFZ-UHFFFAOYSA-N 302.355 2.758 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)CC1(C(=O)O)CCCC1 67456714 FMNWUIBQECRFQV-UHFFFAOYSA-N 316.357 2.931 30 40 DFEB CC[C@H](NC(=O)c1ccc(C#N)[nH]1)c1ccc2c(c1)OCCO2 95433568 JLMGZONZBQPUOQ-ZDUSSCGKSA-N 311.341 2.539 30 40 DFEB CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC 408750689 QIWPATLQUGIGGN-MFOYZWKCSA-N 316.317 2.843 30 40 DFEB N#Cc1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1F 187947943 MYWNEKYUSPDLCE-UHFFFAOYSA-N 323.287 2.912 30 40 DFEB COc1ccc(Br)cc1[S@@](=O)CCCC#N 123481305 VAXHOAAUCVWBMD-MRXNPFEDSA-N 302.193 2.869 30 40 DFEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1cccc(Cl)c1 96532092 MYRZLPRORXSHBK-UHFFFAOYSA-N 312.803 2.926 30 40 DFEB C[C@H](Nc1ccc2c(c1)n(C)c(=O)n2C)c1ccc(C#N)cc1 96437030 CCUTUNPQPRNSSL-LBPRGKRZSA-N 306.369 2.922 30 40 DFEB N#Cc1cc(N2CCC[C@@H](N3CCCC3=O)C2)nc2ccccc12 96412882 YWKQRDAVSYOKTH-OAHLLOKOSA-N 320.396 2.698 30 40 DFEB CCc1cc(N2CCC(NCc3cccc(C#N)c3)CC2)ncn1 96449358 JRNFIZVRHNEOGX-UHFFFAOYSA-N 321.428 2.669 30 40 DFEB N#Cc1ccccc1Cn1nc(-c2ccco2)n(C2CC2)c1=O 96119112 OYPJCPKFFGWEJL-UHFFFAOYSA-N 306.325 2.560 30 40 DFEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC2)n1 23105847 MKTYTQJHQLBLSJ-UHFFFAOYSA-N 315.320 2.605 30 40 DFEB C[C@H]1Cc2ccccc2N1S(=O)(=O)Cc1ccc(C#N)cc1 9365620 GNINDMFRWAEKDV-ZDUSSCGKSA-N 312.394 2.839 30 40 DFEB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C#N)cc1 54251294 SEAWFMXAUOBUMB-UHFFFAOYSA-N 304.346 2.664 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](CC)CO)[C@H]3C[C@@H]12 4084903 MYEOACLALNDWBH-FEFVAOQBSA-N 321.461 2.661 30 40 DFEB biogenic C=CCNC(=S)N(Cc1cc(=O)[nH]c2ccccc12)C(C)C 13735041 ZAMKZBMNGFZQEE-UHFFFAOYSA-N 315.442 2.799 30 40 DFEB CC/N=C1/S/C(=C/c2ccc(C(=O)OC)cc2)C(=O)N1CC 27530320 IXXAUMWPRYLRFP-VTRAWOOYSA-N 318.398 2.785 30 40 DFEB Cc1cc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)no1 7672462 ZXQMFDZILVQBRX-UHFFFAOYSA-N 311.297 2.904 30 40 DFEB C=CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1 9502547 XJDUWPGKMBTQBD-UHFFFAOYSA-N 321.383 2.797 30 40 DFEB CCN1CC[C@@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@H](C)C1 84780007 LWACFSUHZIFVMQ-RHSMWYFYSA-N 314.433 2.947 30 40 DFEB CCOC(=O)C[C@@H](C/C(=N/O)c1cccnc1)c1cccnc1 22059102 MINGRBTUTYVZIR-MPUISCFQSA-N 313.357 2.782 30 40 DFEB in-vitro N#CC1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218031742 IQXCEHXZYWRLHU-CVEARBPZSA-N 308.362 2.660 30 40 DFEB COc1ccc(C(=O)/C=C2/Nc3c(O)cccc3NC2=O)cc1 77024265 UIPTUZJLYJCVIY-UKTHLTGXSA-N 310.309 2.532 30 40 DFEB Cc1cc(F)c(S(=O)(=O)/N=C(\O)C2CC=CC2)cc1F 96474035 MOZPYVCRHDWJMH-UHFFFAOYSA-N 301.314 2.885 30 40 DFEB CC1=CC(=O)C(C(C)C)=C/C1=N/OS(=O)(=O)c1ccccc1 2287387 LUPHIZIYPWXHSF-ICFOKQHNSA-N 319.382 2.859 30 40 DFEB O=C1CSC(=S)N1/N=C/c1ccc(C(F)(F)F)cc1 2283366 NUVCOIHPQHLFHQ-PJQLUOCWSA-N 304.318 2.900 30 40 DFEB CCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 169428348 LPGYWNGKCLRDNO-BEQMOXJMSA-N 305.381 2.848 30 40 DFEB CC(C)c1ncc2c(n1)C[C@H]1CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565544197 FWXRLPMTRUJYGS-DZGCQCFKSA-N 324.428 2.782 30 40 DFEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2C(=O)Nc1ccccc1 8559658 DZVLWWGVJZSZSM-LBPRGKRZSA-N 313.353 2.831 30 40 DFEB C[C@@H](c1ccncc1)N1CCN(c2ccc(C#N)cc2F)CC1 69780101 FLIUMUHTXMAANT-AWEZNQCLSA-N 310.376 2.976 30 40 DFEB CC1=CC(=O)/C(=C/Nc2ccc(Br)cc2)C(=O)O1 100868812 YVIDVKNMECTBNW-XFFZJAGNSA-N 308.131 2.775 30 40 DFEB C=CCN1C(=O)S[C@H](CC(=O)Nc2ccc(C)cc2C)C1=O 4488321 DCTMEYMUDRZAON-CYBMUJFWSA-N 318.398 2.882 30 40 DFEB COC(=O)c1ccc(C(=O)N(CCC#N)[C@H](C)C2CC2)cc1 69596651 DMICIBLCNOMZBM-GFCCVEGCSA-N 300.358 2.628 30 40 DFEB N#CCOc1ccc(CNc2ncc(Br)cn2)cc1 67371700 YHQGNYXGFJJCFW-UHFFFAOYSA-N 319.162 2.754 30 40 DFEB Cc1ccc2nc(SCc3cccc(C#N)c3)n(N)c(=O)c2c1 71768869 FVHNIDHHDLAIRC-UHFFFAOYSA-N 322.393 2.583 30 40 DFEB CCCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC 20636034 HFAAIBYGDHOWSJ-UHFFFAOYSA-N 307.357 2.811 30 40 DFEB C#CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(OC)c1 216892730 HFGBHEIVLRWGSW-VQHVLOKHSA-N 323.348 2.859 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1c(C)noc1C)C2 96214741 CLFFQBMIZAAGCQ-QGZVFWFLSA-N 303.406 2.548 30 40 DFEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)C1CC=CC1)CC2 96071945 BWUKPUMXMALAIV-SFHVURJKSA-N 302.418 2.512 30 40 DFEB CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)CCc1ccco1 48677511 WLJNYXOZPFXTAV-UHFFFAOYSA-N 322.386 2.546 30 40 DFEB Cc1ccc(S(=O)(=O)OC[C@H]2Cc3ccccc3O2)cc1 4200702 JQUXYELOVDQVSW-CQSZACIVSA-N 304.367 2.704 30 40 DFEB in-vitro COc1ccc(C#N)cc1NC(=O)NCc1nc(C)cs1 50107645 HCGZPOIBSJWNOS-UHFFFAOYSA-N 302.359 2.654 30 40 DFEB CN(C)c1ccc(CCCNC(=O)c2cccc(C#N)c2)cc1 32818571 OAPVCVAKLLXKSJ-UHFFFAOYSA-N 307.397 2.987 30 40 DFEB CCn1ncc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)c1C 2766556 BDYOATBHTIBLAY-RYUDHWBXSA-N 324.310 2.940 30 40 DFEB O=C1CSC(=S)N1/N=C/C1=Cc2cc(Cl)ccc2OC1 51358030 UCXNIVDMGKXEDU-PJQLUOCWSA-N 324.814 2.962 30 40 DFEB C=CCSCC(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2)no1 58341902 FCGMPQSAAHRZFV-JTQLQIEISA-N 321.377 2.972 30 40 DFEB N#Cc1cc(NC[C@H](O)c2c(F)cccc2F)ccc1[N+](=O)[O-] 97144935 RKJLPLBLFZXMIL-AWEZNQCLSA-N 319.267 2.890 30 40 DFEB O=C(C[n+]1ccccc1Br)c1ccc([N+](=O)[O-])cc1 40163766 WHGJOHSTYUCTOY-UHFFFAOYSA-N 322.138 2.528 30 40 DFEB CC(C)[C@H](CNc1c(F)cc(C#N)cc1F)N1CCN(C)CC1 96429130 GAZFHBISUZMVEH-INIZCTEOSA-N 322.403 2.520 30 40 DFEB C#Cc1ccc([C@H]2C[C@@]2(NC(=O)OC(C)(C)C)C(=O)OC)cc1 242592369 ORPNCHFOKMFFCL-KDOFPFPSSA-N 315.369 2.592 30 40 DFEB CCOC(=O)C/C(C)=N/Nc1nc2ccccc2nc1S 255188446 JWPFYPCRFCOHMY-RQZCQDPDSA-N 304.375 2.660 30 40 DFEB C=CCNC(=O)COc1c(C(C)=O)ccc(Cl)c1Cl 67784548 AYFSKEOXTOAWKR-UHFFFAOYSA-N 302.157 2.877 30 40 DFEB CN(CC#N)S(=O)(=O)c1c(Cl)cccc1C(F)(F)F 97114271 ICWLWVIIUIVPSF-UHFFFAOYSA-N 312.700 2.503 30 40 DFEB Cc1c(C#N)c(=O)[nH]c2sc(C(=O)c3ccccc3)c(N)c12 16249537 RFXRMSRDXNJXKN-UHFFFAOYSA-N 309.350 2.583 30 40 DFEB N/C(=N\N=C/c1ccnc2ccccc12)NCc1ccccc1 17175136 KMODGCDBZYVAOD-XKZIYDEJSA-N 303.369 2.673 30 40 DFEB COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1 40267838 MXLXRPWQOJEGGZ-MRXNPFEDSA-N 323.352 2.692 30 40 DFEB CCn1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1 2766525 LDGBIGLMMYPUIA-VXGBXAGGSA-N 324.310 2.940 30 40 DFEB N#CCC(=O)Nc1nnc(SCc2ccccc2F)s1 16735417 COCZGVBTNRWNLC-UHFFFAOYSA-N 308.363 2.822 30 40 DFEB Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)c([N+](=O)[O-])cc1C 59272899 HZOSHQOJYHTLQP-FRKPEAEDSA-N 318.358 2.639 30 40 DFEB C=C(C)[C@@H](O)[C@H](OCC)c1c(OC)ccc2ccc(=O)oc12 1649876 GDLSTIJVZWVVPB-NVXWUHKLSA-N 304.342 2.816 30 40 DFEB biogenic,in-vitro C=CCn1nnnc1S[C@@H](C)C(=O)c1cc(F)ccc1F 69571222 AECHHFDCJRKABZ-QMMMGPOBSA-N 310.329 2.501 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccc(OC)c(C)c1 660066490 BRCLYSDWLGTVQS-OKILXGFUSA-N 307.415 2.875 30 40 DFEB Cc1ccn(Cc2ccc(C(=O)OC(C)C)cc2)c(=O)c1C#N 97094689 GEVUMHAUIIANRQ-UHFFFAOYSA-N 310.353 2.642 30 40 DFEB CSC[C@H](CCO)Nc1ccc(Br)cc1C#N 96501524 FYIQPIVXLPJPJU-NSHDSACASA-N 315.236 2.847 30 40 DFEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1O 5357245 QPSBVNNLLUHUKF-CXUHLZMHSA-N 317.301 2.764 30 40 DFEB C=CC[N+](C)(C)CCSc1nc(C)cc(COC)c1C#N 95233 WGJRAMZGASFXEN-UHFFFAOYSA-N 306.455 2.763 30 40 DFEB Cc1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1C 7615859 YILJWOWXOJVNJC-UHFFFAOYSA-N 309.369 2.592 30 40 DFEB C[C@@H](Cc1ccco1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40105618 MESZYPINWGGQOL-JTQLQIEISA-N 324.789 2.714 30 40 DFEB C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 104002926 IBKDBFFTYVJTSO-UYEMGMCASA-N 318.413 2.785 30 40 DFEB CN(C)C(=O)c1ccc(N/C=C/C(=O)c2ccccc2O)cc1 101635275 WLOLNETVSFBZCH-VAWYXSNFSA-N 310.353 2.903 30 40 DFEB CCOc1c(Cl)cc(C(=O)N(CC#N)C2CC2)cc1OC 58283002 CNDNLHGUNYMYOP-UHFFFAOYSA-N 308.765 2.875 30 40 DFEB Cc1nc(C#N)c(NC[C@H](c2ccc(N(C)C)cc2)N(C)C)o1 27991029 RYVJNJSERQXLGV-MRXNPFEDSA-N 313.405 2.636 30 40 DFEB COc1ccc(/C=N/Nc2nc3ccccc3n3cnnc23)cc1 4793045 XSBWKGXCOQJDMZ-VCHYOVAHSA-N 318.340 2.732 30 40 DFEB Cn1cc([C@@H]2CCCN2Cc2cn3ccccc3c2C#N)cn1 69972205 DEZYGGZHDZTIDN-KRWDZBQOSA-N 305.385 2.882 30 40 DFEB CC(C)c1csc([C@@H](C#N)C(=O)CNC(=O)C(C)(C)C)n1 76094861 OJFXEDIIDBRURH-JTQLQIEISA-N 307.419 2.605 30 40 DFEB N#Cc1ccccc1N1CCCN(Cc2nnc(C3CC3)o2)CC1 71824738 QPDUHCVLJUFSMB-UHFFFAOYSA-N 323.400 2.531 30 40 DFEB C/N=C(/NC[C@@H](O)c1ccco1)N[C@@H](C)c1ccccc1C 95397086 HGOVUYAKRWRIPM-DZGCQCFKSA-N 301.390 2.548 30 40 DFEB Cc1cnc(NC(=O)c2cc(C#N)cn2C)c(Br)c1 95973909 UKPHXXUMBDNNIS-UHFFFAOYSA-N 319.162 2.615 30 40 DFEB COc1ccccc1Oc1c(N)cc(C#N)n1Cc1nccn1C 225883349 UALOGIARNPDDTQ-UHFFFAOYSA-N 323.356 2.525 30 40 DFEB C=C(C)CNC(=O)Cc1ccc(I)cc1 192093118 HWYXFODQXXBYQT-UHFFFAOYSA-N 315.154 2.526 30 40 DFEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1 259866 LEWBNSYNYCHEOD-UBKPWBPPSA-N 317.692 2.982 30 40 DFEB CC(C)(C)[S@@](=O)N=C1CN(C(=O)OCc2ccccc2)C1 381912076 AUWWHOFGISURPM-OAQYLSRUSA-N 308.403 2.542 30 40 DFEB C[C@@H]1CN(c2oc(COc3ccccc3)nc2C#N)C[C@@H](C)O1 108602 IKBQLKKCSNSWFQ-CHWSQXEVSA-N 313.357 2.739 30 40 DFEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccc(F)cc2)CC1 100965986 AAVITEKHCNORNJ-QYGSMAHLSA-N 303.381 2.576 30 40 DFEB Cc1cc(C)n(-c2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)n1 7757090 JDVIJJNUXNUZAS-LZYBPNLTSA-N 316.365 2.765 30 40 DFEB COc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1Cl 16742624 JVHYDJFAIXLOEQ-DJKKODMXSA-N 318.760 2.963 30 40 DFEB CC(=O)n1cc(/C=N/NC(N)=S)c2c3ccccc3ccc21 4545571 AAQYYIQIDNQTNL-QGMBQPNBSA-N 310.382 2.622 30 40 DFEB O=C1/C(=N\O)c2ccccc2N1CCOc1ccccc1Cl 39853886 PWRMFFNKZFPUMO-SDXDJHTJSA-N 316.744 2.944 30 40 DFEB CCOC(=O)[C@H]1CCCN(c2cc(C(C)=O)ccc2C#N)C1 134858793 CZKZLTAZALAAKL-HNNXBMFYSA-N 300.358 2.540 30 40 DFEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 225858608 ROTNDGHSERIYNJ-AWEZNQCLSA-N 316.449 2.933 30 40 DFEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1 675081496 FJTRXEWDGWGDQR-UHFFFAOYSA-N 324.613 2.745 30 40 DFEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)c1cc(F)cc(F)c1 103503580 GLIHWXLCMMWWOX-OAHLLOKOSA-N 314.291 2.604 30 40 DFEB CCCN(C)S(=O)(=O)/N=C(\O)[C@@H](C)c1c(F)cccc1F 95450057 DLYIGYMCBLOYQM-VIFPVBQESA-N 320.361 2.611 30 40 DFEB N#C[C@H](NC(=O)Cc1cccc(O)c1)c1ccc(Cl)cc1 97059264 MROLGCCULQRASP-HNNXBMFYSA-N 300.745 2.969 30 40 DFEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 5483311 CUGVEYMDDRNOIF-AWEZNQCLSA-N 324.361 2.850 30 40 DFEB N#Cc1ccc(NC(=O)/C=C/c2cnn(-c3ccccc3)n2)cc1 31673598 MSQOTRLDJMGYIW-ZHACJKMWSA-N 315.336 2.791 30 40 DFEB CC(C)(C)c1nn(Cc2noc(C3CC3)n2)c(O)c1CCC#N 101811044 BFCQAGFJEWSVOK-UHFFFAOYSA-N 315.377 2.651 30 40 DFEB N#Cc1ccccc1O[C@@H](C(=O)N1CCOCC1)c1ccccc1 8395012 MUQBOQGARXQLLT-GOSISDBHSA-N 322.364 2.537 30 40 DFEB N#Cc1ccccc1COC(=O)c1cccnc1N1CCCC1 48252295 MMTDKIMODNLWAY-UHFFFAOYSA-N 307.353 2.910 30 40 DFEB CN(CC(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cn1 13001755 IGUQGLDOPLLUKH-UHFFFAOYSA-N 300.749 2.682 30 40 DFEB O=C(O/N=C/CCc1ccccc1)c1cc(O)c(O)c(O)c1 4412034 YNSSSLPFGQFUIT-CAOOACKPSA-N 301.298 2.579 30 40 DFEB CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 5327309 QNWXBECQDQQEGH-WEVVVXLNSA-N 322.364 2.980 30 40 DFEB C/C(Cc1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1 4963256 KVNJXDNMALNXQS-SAPNQHFASA-N 302.399 2.892 30 40 DFEB C#CC(CC)(CC)NC(=O)CSc1ccc([N+](=O)[O-])cc1 7778531 TYDNOMGMPNWVHI-UHFFFAOYSA-N 306.387 2.995 30 40 DFEB CC(C)[C@H](C)N/C(=N\Cc1ccccc1)NC[C@@H]1CCOC1 71804108 FOKXKDIDRACLLO-RDJZCZTQSA-N 303.450 2.803 30 40 DFEB CC#CCNC(=O)Nc1ccc(C)cc1OC[C@H]1CCCO1 97164674 KICFPPQYNRGLAV-CQSZACIVSA-N 302.374 2.698 30 40 DFEB C=CCOc1c(/C=C2/SC(=S)NC2=O)cccc1OC 408529656 IXKMHFVITQGANI-DHZHZOJOSA-N 307.396 2.749 30 40 DFEB N#Cc1c(SCCO)nc(N2CCCCC2)c2c1CCCC2 20573479 CMLBGYWKHUSQOJ-UHFFFAOYSA-N 317.458 2.907 30 40 DFEB CCCCCCCC(=O)N1CCCC[C@H]1CS(C)(=O)=O 521394743 XRQPHJKYKWXLOL-AWEZNQCLSA-N 303.468 2.773 30 40 DFEB Cc1c(/C=C2\Sc3ccccc3C2=O)c(O)n(C)c(=O)c1C#N 16249313 PXXLHJOPALLCGL-AUWJEWJLSA-N 324.361 2.601 30 40 DFEB CCCNC(=S)N/N=C/C(C)=N/Nc1ccc(Cl)cc1 18114012 CUGURAAQJLEXAZ-CZCYGEDCSA-N 311.842 2.988 30 40 DFEB CC/N=C1/S[C@H](CC(=O)O)C(=O)N1c1ccc(Cl)cc1 8236288 YNZCXRNZEXCJEH-NIZNLAEJSA-N 312.778 2.639 30 40 DFEB N#Cc1ccc(Nc2cnn(Cc3cn4ccccc4n3)c2)nc1 69419659 XBOSBJDKAHYORT-UHFFFAOYSA-N 315.340 2.589 30 40 DFEB O=C(C[n+]1ccn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1 4797399 GAZQHIWBNGLJCY-UHFFFAOYSA-N 308.317 2.556 30 40 DFEB C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccc(F)cc2)C1=O 20795368 NDVHSLTVCBBLFA-SFHVURJKSA-N 323.327 2.665 30 40 DFEB CCNC(=S)N/N=C/c1cccn1-c1ccc(Cl)cc1 6570036 IYDFTTSJVROHLM-LICLKQGHSA-N 306.822 2.949 30 40 DFEB N#Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1OCC(F)(F)F 32931169 DVYXXTXWJVCRSA-LBPRGKRZSA-N 314.263 2.617 30 40 DFEB C=C(C)CN(CC)C(=O)CS(=O)(=O)c1ccc(Cl)cc1 61184958 GQPSPXYYRDXSGF-UHFFFAOYSA-N 315.822 2.538 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)Cn1nc(-c2cccs2)oc1=O 69702096 WUVMCHBJNAGUMF-NSHDSACASA-N 318.402 2.536 30 40 DFEB N#Cc1ccccc1COC(=O)c1ccc(Cn2cncn2)cc1 10655960 KRELIWRJKZWQFP-UHFFFAOYSA-N 318.336 2.555 30 40 DFEB N#C[C@@]1(NC(=O)c2ccc(-n3cccc3)c(F)c2)CCSC1 69899797 PAVFWOPQMOBVNP-INIZCTEOSA-N 315.373 2.745 30 40 DFEB N#Cc1cc(F)c(N2CCN(c3nccs3)CC2)c(F)c1 63508374 WPIYMAIUTJBIKN-UHFFFAOYSA-N 306.341 2.620 30 40 DFEB N#Cc1cccc(NC(=O)CNc2ccc(F)c([N+](=O)[O-])c2)c1 6602103 BIOWBSHRIJOKMO-UHFFFAOYSA-N 314.276 2.656 30 40 DFEB C=CCn1c(CC(=O)Nc2ccccc2CC)n[nH]c1=S 4739117 DMKYXUOUQCLMGG-UHFFFAOYSA-N 302.403 2.870 30 40 DFEB C=CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1 72340212 IPHBOTWIMLHDTN-JTDSTZFVSA-N 313.397 2.728 30 40 DFEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(O)c(O)c1)C2 85876143 MYIRKKOWEWWNJD-XGICHPGQSA-N 312.321 2.937 30 40 DFEB biogenic C=CCNC(=S)Nc1nc(C)cc(N2CCCC[C@@H]2C)n1 225925732 LPTJPSQCJZVWNX-LBPRGKRZSA-N 305.451 2.636 30 40 DFEB C=CCOC[C@H]1CN(Cc2cccs2)Cc2ccnn2C1 96059219 JHMZRIKNPVSZEZ-AWEZNQCLSA-N 303.431 2.779 30 40 DFEB N#CC1(COC(=O)c2c[nH]nc2-c2ccccc2)CCOCC1 97380197 ZJXIEGSDPACZKJ-UHFFFAOYSA-N 311.341 2.554 30 40 DFEB N#Cc1cccnc1NC[C@@H]1CCN(CCc2ccccc2)C1 97200590 LSVFGUXAVDZMLU-KRWDZBQOSA-N 306.413 2.930 30 40 DFEB O=C(Nc1cccc(C#Cc2ccccn2)c1)N[C@@H]1CCC[C@H]1O 96415994 HVHUJOOUETUPQI-QZTJIDSGSA-N 321.380 2.516 30 40 DFEB C=C[C@H]1[C@H]2[C@@H]3C[C@H]4CO[C@@H]3C3=Nc5ccccc5[C@]31C[C@H]4N2C 584578925 WQHOFBRQGVNLNG-QCLOUUBSSA-N 306.409 2.934 30 40 DFEB COc1cccc2[nH]cc(CC(=O)Nc3cc(C#N)ccc3O)c12 97048444 NJMMBNJRXAIRQL-UHFFFAOYSA-N 321.336 2.935 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](c3ccsc3)C2)cc1 888107035 KDEYBILQRPXFLI-CYBMUJFWSA-N 318.423 2.798 30 40 DFEB O=C(O)/C(Cl)=C(Cl)/C=N/Nc1ccc([N+](=O)[O-])cc1 4276825 IPZTWAULIXCHDE-AFLFDFMDSA-N 304.089 2.766 30 40 DFEB Cc1cnc(N(C)[C@@H]2CCCN(Cc3cccc(C#N)c3)C2)nc1 1889116979 PVEPHKNNDJJQAB-GOSISDBHSA-N 321.428 2.758 30 40 DFEB COC(=O)c1ccc(NCC(=O)Nc2cccc(C#N)c2)c(C)c1 24266347 LBJVFPBGZKCQSO-UHFFFAOYSA-N 323.352 2.704 30 40 DFEB C=CCSCC(=O)NCc1cccc(N2CCCCC2=O)c1 55669761 JMSOEUQSINRDNU-UHFFFAOYSA-N 318.442 2.739 30 40 DFEB Cc1cc(NCC(=O)NC(C)C)n2c(nc3ccccc32)c1C#N 26137019 BVXAHRJNJWSFON-UHFFFAOYSA-N 321.384 2.604 30 40 DFEB Cc1ccc([C@H](NCC(=O)NCCC#N)c2ccccc2)cc1 27356309 ZRKMZTJIBGJEAD-LJQANCHMSA-N 307.397 2.704 30 40 DFEB Cc1cc(C)c(C#N)c(SCCC(=O)Nc2cc(C)on2)n1 14055590 ITPWRSMNUKDHON-UHFFFAOYSA-N 316.386 2.987 30 40 DFEB CCOC(=O)C1=C(C)N/C(=C/c2c(F)cccc2Cl)C1=O 4679385 GFWLHBUGDHMRCI-KPKJPENVSA-N 309.724 2.829 30 40 DFEB C[C@H]1C[C@@H](OC[C@H](S)CN2CCN(C)CC2)CC(C)(C)C1 22862466 GIYLELCMDHKFKH-ARFHVFGLSA-N 314.539 2.764 30 40 DFEB N#Cc1cc(NCc2cccc(-c3nc[nH]n3)c2)ccc1[N+](=O)[O-] 97144867 VPKMQCLURXDCKC-UHFFFAOYSA-N 320.312 2.864 30 40 DFEB C=C(C)CN(CC)C(=O)NC[C@@H]1CC(=O)Nc2ccccc21 95408221 VUDBRBBTSYFHKL-ZDUSSCGKSA-N 301.390 2.720 30 40 DFEB CN(C)c1ccc(/C=N\N2C(=O)CSC2=S)c(Cl)c1 16925857 NTTLDTUPSVFOTB-NSIKDUERSA-N 313.835 2.600 30 40 DFEB NC(=O)[C@]1(c2ccccn2)O[C@H]1c1ccc(C(F)(F)F)cc1 162541 JJCOKAXGWVWSDZ-GXTWGEPZSA-N 308.259 2.553 30 40 DFEB C=C1C[C@@]23CC[C@@H]4C(CO)(CO)C[C@@H](O)C[C@]4(C)[C@@H]2CC[C@H]1C3 253390121 MLSYHUFQDGSRNM-XREYTECCSA-N 320.473 2.891 30 40 DFEB biogenic,in-vitro COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 6072814 AAUGIJYOWKMARZ-IIBSKXHVSA-N 314.293 2.836 30 40 DFEB biogenic COc1ccc([C@H](O)CN(C)Cc2cccc(C#N)c2)cc1F 52827602 COVBNSYOGCKUKQ-QGZVFWFLSA-N 314.360 2.871 30 40 DFEB CCC[C@@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 58431241 JULOLUBUVPBVKR-OAHLLOKOSA-N 314.433 2.818 30 40 DFEB Cc1nn(-c2ccccc2)nc1C(=O)Nc1sccc1C#N 14626600 RGNYAIVCQPCLLL-UHFFFAOYSA-N 309.354 2.761 30 40 DFEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1 18249563 PFMJVRLAUTUOKZ-MRXNPFEDSA-N 324.384 2.945 30 40 DFEB C=CCc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(OC)c1O 408928834 FCBGDJDGFRKWEF-YDNXFKBOSA-N 318.398 2.661 30 40 DFEB CN(C[C@@H]1Cc2ccccc2CO1)C(=O)c1ccc(C#N)cc1 225789080 INIQGPCMBMZIMG-SFHVURJKSA-N 306.365 2.772 30 40 DFEB COc1ccc2nc(CS(=O)(=O)CCCC#N)sc2c1 190951778 MMWUQAPIGHNDPY-UHFFFAOYSA-N 310.400 2.523 30 40 DFEB N#CCCN(CCC(F)(F)F)C(=O)[C@@H]1COc2ccccc21 88220008 UKQJISDGJOCBRL-GFCCVEGCSA-N 312.291 2.857 30 40 DFEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1CC 90444877 HYPAPGJXRWUPFZ-CMTMBAJVSA-N 319.430 2.663 30 40 DFEB Cc1cc(C)n2c(S[C@H](C#N)Cc3ccccc3)nnc2n1 3222884 YRKFYSQUTOWVQX-AWEZNQCLSA-N 309.398 2.968 30 40 DFEB CCOC(=O)c1sc2nccc(N(C)C)c2c1N/C=N/OC 8579408 RXPUWBRLVMEGFO-UHFFFAOYSA-N 322.390 2.541 30 40 DFEB COc1cccc(NC(=O)[C@H](C#N)C(=O)CCc2ccco2)c1 103503674 VOUFAKGLHFKVQI-OAHLLOKOSA-N 312.325 2.568 30 40 DFEB C=CCN(CC=C)S(=O)(=O)c1cnc(Cl)c(Cl)c1 71915094 UFEZQVMBEICOPR-UHFFFAOYSA-N 307.202 2.751 30 40 DFEB COc1cccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1OC 12797186 SFZOADRIMVESLV-VQHVLOKHSA-N 324.336 2.770 30 40 DFEB O=S(=O)(/N=C(\O)C[C@@H]1CCCO1)c1ccc(Cl)s1 48461301 VJFMUUFRXJPTMG-ZETCQYMHSA-N 309.796 2.616 30 40 DFEB CCC(CC)/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519878 SCVUKYOENQERCZ-UHFFFAOYSA-N 313.404 2.773 30 40 DFEB CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1CC 13152708 HYPAPGJXRWUPFZ-WPCFGXOUSA-N 319.430 2.663 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(SC)cc1 4185129 NDYBERYASGAWBV-CQSZACIVSA-N 318.398 2.766 30 40 DFEB C=CCn1c(C)c([C@H]2N[C@H](C(=O)O)CS2)c2ccccc21 408810866 JWWOWBCULATBSH-WFASDCNBSA-N 302.399 2.924 30 40 DFEB CC/N=C1/S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CC 4593981 PQKGCBWYWSVVFC-AUIWOQIESA-N 304.371 2.727 30 40 DFEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 192660130 MSMSMOKSGDEIEA-UHFFFAOYSA-N 318.354 2.976 30 40 DFEB CS[C@@H]1CCCC[C@@H]1NS(=O)(=O)Cc1cccc(C#N)c1 96417524 DATBSZSCRDHXOC-LSDHHAIUSA-N 324.471 2.652 30 40 DFEB CCc1cccc(NC(=O)CO/N=C(\N)c2cccs2)c1 50512929 XVWDQZYXBNPENR-UHFFFAOYSA-N 303.387 2.586 30 40 DFEB Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3)c(=O)c2c1C 411676 WLULVCMRSKYBOA-CAOOACKPSA-N 313.382 2.971 30 40 DFEB CCOc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 535272 PFHRNYQDYVEXIC-XDHOZWIPSA-N 307.353 2.986 30 40 DFEB COc1ccccc1[C@H](C)N(C)CC(=O)N[C@](C)(C#N)C(C)C 47886968 SGTBDEILZYSIGQ-KBXCAEBGSA-N 317.433 2.742 30 40 DFEB Cc1oc(NC(=O)CN2CCc3ccccc3C2)c(C#N)c1C 12689554 SXRGKKFNVCTESH-UHFFFAOYSA-N 309.369 2.765 30 40 DFEB COc1ccc(OC)c([C@@H](O)CNc2ccc(C#N)cc2F)c1 58416980 QXBRLQDNMCOWFE-INIZCTEOSA-N 316.332 2.860 30 40 DFEB COc1cc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)ccc1C 12974228 OPPSBZBXHAMPGC-UHFFFAOYSA-N 300.240 2.777 30 40 DFEB C=CCNC(=O)c1c(Br)cnn1-c1ccc(C)cc1 5617975 FFLAXZVQLXTNCW-UHFFFAOYSA-N 320.190 2.859 30 40 DFEB N#Cc1cc(Br)ccc1NC[C@H](O)c1ccncc1 96008535 SRKTYOGVTDRRQX-AWEZNQCLSA-N 318.174 2.861 30 40 DFEB N#C[C@@H](NC(=O)Cc1cccc(O)c1)c1ccc(Cl)cc1 97059269 MROLGCCULQRASP-OAHLLOKOSA-N 300.745 2.969 30 40 DFEB N#Cc1cccc(Cl)c1NC[C@@H]1COC2(CCOCC2)O1 95464304 XMYMYPWMMIOIIY-GFCCVEGCSA-N 308.765 2.546 30 40 DFEB COc1cccc(OC)c1CC(=O)N[C@@H](C#N)c1ccsc1 95410554 HKSBQNIFTLELRC-ZDUSSCGKSA-N 316.382 2.689 30 40 DFEB N#Cc1nc(NC[C@H](O)COc2cccc(F)c2)ccc1Cl 95963863 QJWTWZZZMFOXJN-NSHDSACASA-N 321.739 2.598 30 40 DFEB N#Cc1ccc2ncc(CN[C@@H]3CCOc4ccc(F)cc43)n2c1 189584149 QMZSOINSJNAITR-MRXNPFEDSA-N 322.343 2.958 30 40 DFEB C[C@H](CCO)C1(CNC(=O)NCC2CCC(C#N)CC2)CCC1 225654182 YQNKWJNLZNZJCJ-QQFBHYJXSA-N 321.465 2.804 30 40 DFEB CCc1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)c([N+](=O)[O-])c1 75139491 ZPFWCLBEJSBAAF-INIZCTEOSA-N 319.361 2.590 30 40 DFEB Cc1c(C(=O)[C@H](C#N)c2ccc(F)cn2)cnn1-c1ccccn1 89545036 FLZAKQSLJUKQNT-CYBMUJFWSA-N 321.315 2.600 30 40 DFEB O=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@H]3C=C[C@H](C3)[C@@]12Cl 3127729 IMTVCXFZYLBGDJ-WXNWJBHASA-N 311.979 2.989 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc2c(c1)OCO2 7658704 POQYNMFZKSGDND-NSHDSACASA-N 311.293 2.660 30 40 DFEB N#CC1(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CCOCC1 71908918 SGMUSRJKSZWBLK-ZIAGYGMSSA-N 304.777 2.632 30 40 DFEB C=CCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C 10127501 KGZXDNDEPNFTML-UHFFFAOYSA-N 308.385 2.734 30 40 DFEB CCOC(=O)c1cc(NC(=O)[C@H]2C[C@H]2c2cccc(C#N)c2)c[nH]1 89984837 QUVBXXAJBNVAAJ-GJZGRUSLSA-N 323.352 2.805 30 40 DFEB COc1ccc(Br)cc1S(=O)(=O)CCCC#N 97164110 WWLZHMUQYGPPML-UHFFFAOYSA-N 318.192 2.535 30 40 DFEB N#Cc1cc(NCC(=O)Nc2ccc(Cl)cn2)ccc1F 96452714 VTLUXBGYCMWIGO-UHFFFAOYSA-N 304.712 2.796 30 40 DFEB CN(C)/C=C/C(=O)c1ccc(I)cc1 140185559 KQMCNRCAMHMEGK-BQYQJAHWSA-N 301.127 2.549 30 40 DFEB C=CCCC(=O)[C@H](C#N)C(=O)Nc1ccc(OC)c(Cl)c1 101112070 SVDRRXZYMSFTNP-NSHDSACASA-N 306.749 2.962 30 40 DFEB CC(=O)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1 3016560 UZHFMCLWCHAURR-UHFFFAOYSA-N 311.182 2.786 30 40 DFEB C[C@@]1(C(=O)Nc2cccc(C#N)c2)Cc2ccccc2C(=O)O1 10031130 WTTZGAVEWBOFKH-SFHVURJKSA-N 306.321 2.669 30 40 DFEB N#C[C@@H](C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccn1 41493706 OSABYYQQPYKEEJ-OAHLLOKOSA-N 305.337 2.920 30 40 DFEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1F 20637824 HRQPGNXTGGIGKW-IAQYHMDHSA-N 306.300 2.857 30 40 DFEB CC(C)c1cccc(N2C[C@H](/C(O)=N/c3ncn[nH]3)CC2=O)c1 26258197 CZLOURTVVMFLCF-GFCCVEGCSA-N 313.361 2.569 30 40 DFEB C=CCNC(=O)c1ccc(NC(=O)NCc2cccs2)cc1 48149265 VHZHORCIJVHQIN-UHFFFAOYSA-N 315.398 2.986 30 40 DFEB CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1CC 18227747 MBBTXMXYHNCPNY-CMTMBAJVSA-N 319.430 2.663 30 40 DFEB C/N=C(/NC[C@H](O)c1ccco1)N[C@@H](C)c1ccccc1C 95397084 HGOVUYAKRWRIPM-ZFWWWQNUSA-N 301.390 2.548 30 40 DFEB C[C@H](Sc1nnnn1C[C@@H]1CCCO1)c1cccc(C#N)c1 189818299 XGGIXCSKPGLQTR-FZMZJTMJSA-N 315.402 2.577 30 40 DFEB C#Cc1cccc(NC(=O)C[C@@H](C)NC(=O)OC(C)(C)C)c1 79403497 DOYNWZMFPZZFMD-GFCCVEGCSA-N 302.374 2.910 30 40 DFEB Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3C[C@H]3[C@@H]3C[C@@H]3C2)cc1 45071021 RPAKCUJELCKKTQ-NOXHYTERSA-N 304.415 2.695 30 40 DFEB COc1ccccc1[C@H]1C[C@@H]1NC(=O)NCc1cccc(C#N)c1 69704109 GNLHMVWANGXWTE-SJORKVTESA-N 321.380 2.922 30 40 DFEB C#CC[C@H](OC(=O)c1sc(-c2nnc[nH]2)nc1C)C(C)(C)C 159808893 SPCXYOQKHUYLNY-JTQLQIEISA-N 318.402 2.831 30 40 DFEB Cc1cccnc1OCC1CCN(c2cc(C#N)ccn2)CC1 1775996153 XPYMTQGEIZEBAU-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB Nc1nonc1NC1=CC(=O)C[C@@H](c2ccc(Cl)cc2)C1 100903276 CVIKDKLVYIEJEA-VIFPVBQESA-N 304.737 2.748 30 40 DFEB Cc1nc2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc2o1 12532557 RGZUTVMGKUFUDI-UHFFFAOYSA-N 313.338 2.809 30 40 DFEB Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C#N)cc1 9482036 AHYRPYACQJJOLU-UHFFFAOYSA-N 302.311 2.608 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)/C=C/c2cccs2)c1 3225040 KSOKYXYWTBVIEL-VOTSOKGWSA-N 312.350 2.815 30 40 DFEB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(CC#N)C1CC1 58378456 XXQWATVITVKMKX-UHFFFAOYSA-N 308.385 2.546 30 40 DFEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1O 408817689 WOKCWASSFVXUIP-WQLSENKSSA-N 305.355 2.795 30 40 DFEB CC(C)=C[C@@H]1[C@H](/C(O)=N/S(=O)(=O)N2CCCCC2)C1(C)C 64619976 WRXMTLKNSHEAPY-CHWSQXEVSA-N 314.451 2.912 30 40 DFEB COc1ccc(-c2nn(C)c3c2/C(=N/O)C[C@H](C)C3)cc1OC 5211519 UEWJFCSNOODCHT-XDTFECJCSA-N 315.373 2.865 30 40 DFEB COc1ccc(OCC(=O)Nc2oc(C)c(C)c2C#N)cc1 9047831 ODFXAYFAVFNSLC-UHFFFAOYSA-N 300.314 2.794 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)CSCc2ccncc2)n1 72271109 MNUABZRYECLUDI-CQSZACIVSA-N 312.398 2.598 30 40 DFEB CC/C=C(C)/C(O)=N/S(=O)(=O)c1ccsc1C(=O)OC 96404478 MIUYQDAGBBZEHD-VMPITWQZSA-N 317.388 2.536 30 40 DFEB COc1ccccc1[C@@H]1C2=C(C[C@@H](C)CC2=O)Nc2ncnn21 14607507 ZMNNMKTXTPZKLP-QLJPJBMISA-N 310.357 2.555 30 40 DFEB C=CCOc1ccccc1NC(=O)c1csc(NC(C)=O)n1 19022951 RNAPWNRJOIGQJU-UHFFFAOYSA-N 317.370 2.919 30 40 DFEB CCN(CC)CCn1c2ccccc2c2cnc(N)c(C#N)c21 20029402 YEVMYZBKILWGFV-UHFFFAOYSA-N 307.401 2.985 30 40 DFEB COc1c2c(cc3c1[C@@H](CC(=O)C=C(C)C)N(C)CC3)OCO2 20111941 JZPPXPNANAVQCK-CQSZACIVSA-N 317.385 2.878 30 40 DFEB biogenic C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\N=C(/N)S 8577791 BOHBMSDOSSIYSK-OMCISZLKSA-N 319.217 2.942 30 40 DFEB aggregator N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NC[C@H]1CCCO1 529041 GLBMNHPAJVGXRY-GFCCVEGCSA-N 314.301 2.712 30 40 DFEB CC/N=C(/N[C@@H]1C[C@@H]1C)N(C)Cc1csc([C@H](C)OC)n1 108460541 DSQMFQCEVTZCLS-GMXVVIOVSA-N 310.467 2.656 30 40 DFEB O=C1/C(=C/c2cnc(N3CCCC3)nc2)CCc2cc(O)ccc21 58391362 KJLSUJOMIUSUBV-OQLLNIDSSA-N 321.380 2.995 30 40 DFEB C=CCN1C(=O)S[C@H](CC(=O)Nc2ccc(C)cc2)C1=O 4488319 SUVJKFPJSRSTSD-GFCCVEGCSA-N 304.371 2.574 30 40 DFEB C#CCOc1cc(F)ccc1NC(=O)N1CC[C@H](COCC)C1 96448453 GJLWIFDKPRRUSF-ZDUSSCGKSA-N 320.364 2.728 30 40 DFEB CC1([C@H]2CCCN(Cc3ccc(F)c(C#N)c3)C2)OCCO1 97086604 BDYCBBNXWRJONZ-HNNXBMFYSA-N 304.365 2.672 30 40 DFEB Cc1ccc(CNS(=O)(=O)CC2(C#N)CC2)c(OC(C)C)c1 97144593 DDIGJGUPFMMOGU-UHFFFAOYSA-N 322.430 2.505 30 40 DFEB COc1ccc(C)nc1NC(=O)N(C)Cc1ccc(C#N)cc1 97378549 PZQWMMCSYZMGFI-UHFFFAOYSA-N 310.357 2.934 30 40 DFEB C#CCOc1ccc(NC(=O)NCc2csc(NC)n2)cc1 79062812 WBHRZMNRSLTCDN-UHFFFAOYSA-N 316.386 2.519 30 40 DFEB Cc1ccc([C@@H](C)NC(=O)COC(=O)c2cccc(C#N)c2)cc1 72333956 MOBLCDHQRNZOII-CQSZACIVSA-N 322.364 2.901 30 40 DFEB N#Cc1ccnc(S[C@@H]2CCN(c3ccccc3F)C2=O)c1 78995283 KYWVFEGVPSCOIV-CQSZACIVSA-N 313.357 2.990 30 40 DFEB CC[C@@H](C)CS(=O)(=O)/N=C(\O)c1cc(C(C)(C)C)on1 96442092 ISOZLIGYCLRFKV-SECBINFHSA-N 302.396 2.653 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cccc(F)c1F 96442343 RNSJOMAZGRQFHH-VHSXEESVSA-N 303.330 2.765 30 40 DFEB C=CCn1c2c(ccc1=O)C[C@@H](NCc1ccc(OC)cc1)CC2 96189697 MTQKMVFJGRUOPI-KRWDZBQOSA-N 324.424 2.690 30 40 DFEB COc1ccccc1CNC1CCN(c2ccc(C#N)cn2)CC1 67011087 PROBIBNGMCPOPA-UHFFFAOYSA-N 322.412 2.720 30 40 DFEB C=CCO[C@H]1CN(C(=O)c2cc(C)cs2)[C@@H]2CCCO[C@H]12 2055756386 KXCOKVIGEAYWQN-IPYPFGDCSA-N 307.415 2.631 30 40 DFEB O=C1C=CC(=O)[C@H]2[C@@H]1[C@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 4428756 UTEKTETVPDDQFA-BJPCUFFRSA-N 311.979 2.989 30 40 DFEB CCc1ccc(NC(=O)[C@H](C#N)C(=O)CC[C@@H]2CCCO2)cc1 103504596 PCMKXNVCONVATC-JKSUJKDBSA-N 314.385 2.856 30 40 DFEB COc1ccc(CCNc2nnc(C)c(C)c2C#N)cc1OC 24052862 KFBUKSVNUIEEHK-UHFFFAOYSA-N 312.373 2.637 30 40 DFEB C=CCN(C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1 58642130 RHZRZEIPLXCDFT-OAHLLOKOSA-N 324.380 2.847 30 40 DFEB N#CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3ccccc32)cc1 12973419 HDQQMLSXIOORFX-HNNXBMFYSA-N 305.337 2.817 30 40 DFEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(C)o1)NCC2 4085149 ZRORIDKSZVNSTC-UVTDQMKNSA-N 313.353 2.975 30 40 DFEB biogenic N#Cc1cc(N2CCc3ccccc3C2)c([N+](=O)[O-])cc1C#N 4106110 BYNBXNNMGICCFK-UHFFFAOYSA-N 304.309 2.901 30 40 DFEB CC[C@H]1CC[C@@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 95459148 ZXBRRZGFCMLIDO-HIFRSBDPSA-N 306.431 2.595 30 40 DFEB O/C(=N\c1nc2ncccn2n1)[C@H]1SCCc2ccccc21 74723614 SYWZZOHJSVEDKX-LBPRGKRZSA-N 311.370 2.743 30 40 DFEB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccc(C#N)cc2)C1 4241691 FXCGBFMJOLRFEI-UONOGXRCSA-N 316.357 2.593 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3[C@@H]4CC[C@@H]3C[C@H]24)cc1 104177281 WOLMIBMBHRRSSH-GJJBLEQWSA-N 304.415 2.695 30 40 DFEB CNS(=O)(=O)c1cccc(C(=O)/C=C/c2cccs2)c1 48355700 RYSZQRGCMGKURZ-BQYQJAHWSA-N 307.396 2.552 30 40 DFEB CC(=O)NCCCCCC(=O)N[C@@H](C#N)c1ccc(Cl)cc1 69455288 SSXXGVQYZOTEAY-HNNXBMFYSA-N 321.808 2.717 30 40 DFEB C[C@@H](c1cccc(F)c1)N1CCN(C[C@@H](C#N)CCC#N)CC1 91689750 QCKYKMDVCBTYFY-JKSUJKDBSA-N 314.408 2.948 30 40 DFEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCc1ccco1 6691218 DJYAHLISYZHDDJ-UHFFFAOYSA-N 319.277 2.631 30 40 DFEB C=CCN(CC=C)C(=O)Cn1nc(C(F)(F)F)cc1C1CC1 27936927 JPJKYYCIHLOROW-UHFFFAOYSA-N 313.323 2.980 30 40 DFEB Cc1cc(/C=C2/CCc3c(cnn3C)C2=O)ccc1-n1cncn1 96429862 GQPNIFDCZSIUTM-ZSOIEALJSA-N 319.368 2.522 30 40 DFEB COc1ccccc1OCC#CCNC(=O)Nc1ccccc1 90610414 PLQBOTRFWSWZGY-UHFFFAOYSA-N 310.353 2.899 30 40 DFEB C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(N(C)C)cc1 14607473 JCLVRHCQOBGPPR-GTNSWQLSSA-N 323.400 2.612 30 40 DFEB COC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N 33011204 VTDPYTZQMRKDCK-UHFFFAOYSA-N 314.366 2.894 30 40 DFEB C=CCOc1c(I)cc(C#N)cc1OC 2763029 CXDSNLUASWCZOA-UHFFFAOYSA-N 315.110 2.736 30 40 DFEB N#CC1(C#N)[C@@H](c2ccco2)O[C@]23CCCC[C@@H]2[C@]1(C#N)C(=N)O3 102714928 BVDKVZYFFOFXQL-KFZJALRRSA-N 322.324 2.788 30 40 DFEB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccccc1CC#N 22872105 UZRRRMTUIJRPAY-KBPBESRZSA-N 314.385 2.699 30 40 DFEB CCCCCCCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102330832 GEFQZXHANGGTQE-JONQDZQNSA-N 323.433 2.898 30 40 DFEB Cc1ccc(N2C(=O)N(C[C@@H](C#N)CCC#N)C(=O)[C@@H]2C)cc1 24087644 VFYIIUVCIWHRNX-UONOGXRCSA-N 310.357 2.596 30 40 DFEB CCC[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2CCC 100996696 WTSGIVCMTKMCOB-KLZCAUPSSA-N 300.362 2.869 30 40 DFEB N#CCOC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25309796 UHHMREZOUJYELG-HNNXBMFYSA-N 322.364 2.759 30 40 DFEB CC/N=C1/S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1CC 27530328 ZHIPAAILYUEISC-HFCGUZMISA-N 305.359 2.907 30 40 DFEB CS(=O)(=O)Cc1ccc(CNc2ccc(C#N)cc2F)cc1 69350682 MMFVKBOQXHKAGV-UHFFFAOYSA-N 318.373 2.854 30 40 DFEB Cc1c(C(=O)N[C@@H](C)CC#N)cnn1-c1cccc(Cl)c1 64318190 NFQKLTYYYMXKNT-JTQLQIEISA-N 302.765 2.866 30 40 DFEB N#Cc1ccc(N2CCN(c3ncccc3C#N)CC2)cc1Cl 71857334 KMKOAFYWPHCJOS-UHFFFAOYSA-N 323.787 2.805 30 40 DFEB Cn1cc(N2CCC[C@H](Nc3c(F)cc(C#N)cc3F)C2)cn1 78367602 KCDCUKUUTMJXGK-LBPRGKRZSA-N 317.343 2.651 30 40 DFEB C[C@@H]1CC[C@@H](/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)O1 97080778 VQRGTFZJJSQSSY-SKDRFNHKSA-N 304.325 2.690 30 40 DFEB Cc1ccc([C@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218609408 QLRRMMWKULGTIO-ULQDDVLXSA-N 300.379 2.750 30 40 DFEB N#Cc1cccc(C(=O)N2CCC[C@H](Oc3ccncc3)C2)c1 575606381 VPNQTPDDHNPXDR-KRWDZBQOSA-N 307.353 2.637 30 40 DFEB CN(C)c1ccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)cc1 1688848 SOHBBNNFCYTYIL-GOSISDBHSA-N 307.349 2.792 30 40 DFEB C#CCOc1c(Br)cc(Br)cc1CO 2093742 XMJGVAAYHNJZBP-UHFFFAOYSA-N 319.980 2.716 30 40 DFEB C[C@H]1CN(C(C)(C)CNCc2ccc(C#N)cc2)C[C@H](C)O1 48314401 FNILTKBVZXXQMC-GJZGRUSLSA-N 301.434 2.536 30 40 DFEB N#Cc1cccnc1NC1CCN(C(=O)C2CCCCC2)CC1 48300042 XTARHISZLJULHN-UHFFFAOYSA-N 312.417 2.936 30 40 DFEB N#Cc1ccccc1OCC(=O)Nc1ccc(F)c(F)c1F 3445491 GWALENRCUMJLBU-UHFFFAOYSA-N 306.243 2.993 30 40 DFEB O=S(=O)(Cc1ccccc1)/N=C(\O)Cc1ccccc1F 48594947 IVKWEQLWKLWCET-UHFFFAOYSA-N 307.346 2.855 30 40 DFEB C#CCN1C(=O)S/C(=C\c2ccc(N3CCCCC3)o2)C1=O 4185462 OGPNKIDWKRHUMV-QBFSEMIESA-N 316.382 2.939 30 40 DFEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)cc1 14168216 KCTODXMFQJJOQU-HNNXBMFYSA-N 317.352 2.578 30 40 DFEB N#Cc1cccc(OCC(=O)c2ccc(N3CCCC3=O)cc2)c1 7765685 WQOSQMLEVZTXGO-UHFFFAOYSA-N 320.348 2.947 30 40 DFEB N#CCS(=O)(=O)N(Cc1c(F)cccc1F)C1CCCC1 95439670 IENUPQFEFYJWCK-UHFFFAOYSA-N 314.357 2.563 30 40 DFEB Cc1ncc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)CCC3)s1 78445768 UKOICPVOUZDEQE-UHFFFAOYSA-N 322.411 2.634 30 40 DFEB N#C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2cccc(C(F)(F)F)c2)CCO1 78912021 GLPSJEQYMUINDK-RDBSUJKOSA-N 324.302 2.560 30 40 DFEB C=CCN1CCN[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O 72352837 JLLZMQXBNSLLMF-LJQANCHMSA-N 306.409 2.883 30 40 DFEB N#Cc1ccncc1C(=O)N1CCC(OC2CCCCC2)CC1 332139094 QRWLXAMTYXGVGT-UHFFFAOYSA-N 313.401 2.907 30 40 DFEB N#CCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 17415029 ONGPSUABSMBOAG-LDADJPATSA-N 310.382 2.909 30 40 DFEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 222536 LEJFEFIOCWZDAR-MRXNPFEDSA-N 324.384 2.945 30 40 DFEB O=C1N/C(=N/N=C\c2ccco2)S[C@@H]1Cc1ccc(F)cc1 4866448 WGLAEYIBRKYEBZ-ZLYHGVDXSA-N 317.345 2.583 30 40 DFEB O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCC1 3330469 IHDINPZQFAOJIV-GIJQJNRQSA-N 312.316 2.697 30 40 DFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 2219555 AIMQYEDWNJBUHT-OLZOCXBDSA-N 324.384 2.646 30 40 DFEB CC[C@@H](/C(O)=N/S(=O)(=O)c1cccnc1)c1ccccc1 48531637 NYRMVRZVQNVSRE-CQSZACIVSA-N 304.371 2.921 30 40 DFEB N=C(N)N/N=C/c1ccccc1OCc1ccccc1Cl 6590480 FHFNQFCQKKPWKZ-DJKKODMXSA-N 302.765 2.736 30 40 DFEB C=CCNC(=O)COC(=O)CSc1ccc2ccccc2c1 6562634 PKUYITQLODJOMG-UHFFFAOYSA-N 315.394 2.777 30 40 DFEB C=CCn1c(C)c([C@@H]2N[C@H](C(=O)O)CS2)c2ccccc21 408810860 JWWOWBCULATBSH-SWLSCSKDSA-N 302.399 2.924 30 40 DFEB N#CCNC(=O)CNc1ccc(-c2cccc(F)c2)c(F)c1 97085451 DNNOKNKYNPHSAC-UHFFFAOYSA-N 301.296 2.683 30 40 DFEB CCCCCCCCNC(=O)C(=O)NCc1ccccc1OC 408706996 HKGKBIHFLNZEJM-UHFFFAOYSA-N 320.433 2.788 30 40 DFEB CCCCC(CCCC)=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1 4492343 ZXEBKQYDKVBXKM-LLVKDONJSA-N 313.423 2.785 30 40 DFEB Cc1cccc(NC(=S)N/N=C2/C(=O)Nc3ccccc32)c1 100004416 GRUNYWKNRJZXDZ-UHFFFAOYSA-N 310.382 2.638 30 40 DFEB N#CCOc1c(Br)cc(C=O)cc1Br 2766639 YYEKYDIOOMWFLN-UHFFFAOYSA-N 318.952 2.926 30 40 DFEB Cc1ccc(C2=[N+]([O-])[C@](C)(C(=O)c3ccccc3)N(O)[C@@H]2C)cc1 7813307 PSJLXYQWUHYODV-AUUYWEPGSA-N 324.380 2.987 30 40 DFEB COc1ccc2nc(/N=C(/N)NCc3ccccc3)nc(C)c2c1 58885981 WXYYEKIAIXXGHM-UHFFFAOYSA-N 321.384 2.683 30 40 DFEB CC(C)[C@H](C#N)NC(=O)c1cccc(OCc2cccnc2)c1 69627292 JBFMJMFSBWORSL-KRWDZBQOSA-N 309.369 2.939 30 40 DFEB C=CCN(CC=C)C(=O)[C@H](C)N1CCN(C2CCCCC2)CC1 22574981 NZEDRVNYWBESOQ-KRWDZBQOSA-N 319.493 2.526 30 40 DFEB C=CCN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O 5557882 CBCBQRMGNNEZOD-UHFFFAOYSA-N 312.369 2.531 30 40 DFEB C/C(=N\Nc1nc2ccccc2n2cnnc12)c1cccnc1 4793926 HCHKWIPWKBSIGX-RGVLZGJSSA-N 303.329 2.509 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(Br)cc2)C1=O 409148149 OTOIPFCWZJJFDM-DHZHZOJOSA-N 307.147 2.528 30 40 DFEB CC/N=C(/NCCC1=CCOCC1)NCc1sccc1C 95974290 HREJAKZRKFYMLX-UHFFFAOYSA-N 307.463 2.848 30 40 DFEB C=CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OCC)=C1C 32812670 JASNCQWWNAAEAH-HNNXBMFYSA-N 300.358 2.776 30 40 DFEB Cc1c(C(=O)OCC(=O)NCCC#N)oc2c(Cl)cccc12 11123349 ZLYCSXMBYFFFAU-UHFFFAOYSA-N 320.732 2.581 30 40 DFEB CCN(Cc1nc2ncc(Br)cc2[nH]1)C[C@H](C)C#N 71914546 ZLRCSQOZSJZJKR-SECBINFHSA-N 322.210 2.702 30 40 DFEB O=C1C=C(O)C=C(O)/C1=C/C=C\C=C/c1c(O)cc(O)cc1O 102312117 DVRDGJBDBGWKTN-VRKNDVPDSA-N 314.293 2.766 30 40 DFEB CCN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCCCC1 3233118 FQVCWNLBXPMREQ-UHFFFAOYSA-N 314.385 2.896 30 40 DFEB C[C@](C#N)(NC(=O)CSc1ncnc2sccc12)C1CC1 6115566 KHUYTMHRTPQYDS-CQSZACIVSA-N 318.427 2.592 30 40 DFEB CCNC(=S)N/N=C/c1c(C)nn(-c2ccccc2)c1Cl 4510719 FZCLOWMAOOFJGT-RQZCQDPDSA-N 321.837 2.652 30 40 DFEB N#Cc1ccc(NC(=O)c2sc(NC3CC3)c(C#N)c2N)cc1 215709867 XKSMHTBHEKLEKG-UHFFFAOYSA-N 323.381 2.900 30 40 DFEB COc1cccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)c1 225883957 HBKANIJYSMVKLY-UHFFFAOYSA-N 323.356 2.525 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1nccs1)C2 96039602 GCCCHZHBLSOKRI-HOCLYGCPSA-N 308.447 2.717 30 40 DFEB N#Cc1ccsc1C(=O)N1CCCC[C@@H]1Cn1cccn1 69969007 CBURRSQWZWSIDN-CYBMUJFWSA-N 300.387 2.511 30 40 DFEB C=C(Cl)Cn1nc(Br)nc1Br 96444620 WHMVWJLLAGKXJG-UHFFFAOYSA-N 301.369 2.556 30 40 DFEB NC(=S)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1 6132698 CIVDWIGXXFFUDH-GIJQJNRQSA-N 303.362 2.572 30 40 DFEB COc1cccc(-n2c(C)nc3ccc(OCC#N)cc3c2=O)c1 12406665 ZYVZMOMRUCUHED-UHFFFAOYSA-N 321.336 2.605 30 40 DFEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1ccccc1 17142004 XEYHZVXLZFYBDU-NTEUORMPSA-N 309.281 2.726 30 40 DFEB N#Cc1ccc(N2CCC(NC(=O)NC3CC=CC3)CC2)cc1 89780998 OGQWVONAFUWARK-UHFFFAOYSA-N 310.401 2.545 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 58328709 IFGDOGWWJWUJHQ-GOEBONIOSA-N 317.408 2.656 30 40 DFEB COc1c(C)cc(CN(C)CC(=O)N(C)C(C)(C)C#N)cc1C 65487847 IIGWPPGLPXOVPG-UHFFFAOYSA-N 317.433 2.504 30 40 DFEB N#Cc1ccc(NC(=O)CCNC(=O)/C=C/c2ccccc2)cc1 14161746 PVBKAKSHSPNKKV-DHZHZOJOSA-N 319.364 2.716 30 40 DFEB N#Cc1cccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)c1 5456490 ZLPWFAXKLJAARQ-UHFFFAOYSA-N 318.336 2.680 30 40 DFEB Cc1ccn(CC(=O)Nc2cccc3ccccc23)c(=O)c1C#N 97141202 FTFWDIPRJKAMOG-UHFFFAOYSA-N 317.348 2.820 30 40 DFEB C=CCNC(=O)C(C)(C)Oc1nn(-c2ccccc2)cc1Cl 227153161 RVBLSPGPBMMRKN-UHFFFAOYSA-N 319.792 2.985 30 40 DFEB Cc1cc(C#N)ccc1COC(=O)c1ccc(-n2ccnc2)nc1 195576406 UXGOZSPSATVADW-UHFFFAOYSA-N 318.336 2.804 30 40 DFEB C=CCOCc1cncc2c1CCN(Cc1nccs1)C2 96189358 FHCZREWPHPSIBL-UHFFFAOYSA-N 301.415 2.799 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CNC(C)(C)c1ccc(F)cc1 69841407 KHBQPTDZZGBJLR-KRWDZBQOSA-N 305.397 2.705 30 40 DFEB COC(=O)c1cccc(NC(=S)N/N=C/c2ccccc2)c1 136263 MYSHGFRSQMFHPB-GZTJUZNOSA-N 313.382 2.794 30 40 DFEB COc1ccc(N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(OC)c1 28795620 CDRWEUQXXKDXKA-PXAZEXFGSA-N 319.405 2.559 30 40 DFEB N#Cc1ccc(N2CCC(NC[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)nc1 101542841 TZMHWFYTDUXOTA-XIRDDKMYSA-N 308.429 2.724 30 40 DFEB CCCCOc1ccc(/C=N/Nc2ccc3nncn3n2)cc1 2685671 WPMQNZGDZLDWNZ-GZTJUZNOSA-N 310.361 2.749 30 40 DFEB Nc1nccnc1C(=O)Nc1cccc(C#Cc2cccs2)c1 26003937 IKPYTONMNWSYCE-UHFFFAOYSA-N 320.377 2.772 30 40 DFEB N#Cc1cccc(NC(=O)COc2ncnc3ccccc23)c1 3256367 CSHRAPJHLCSMAF-UHFFFAOYSA-N 304.309 2.519 30 40 DFEB CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1 24978407 PYADFINTOZFBDD-UHFFFAOYSA-N 318.373 2.908 30 40 DFEB C=CCNC(=O)c1ccc(NC(=O)N[C@H](C)c2ccccn2)cc1 48149447 RFRBBUNVOKBWSH-CYBMUJFWSA-N 324.384 2.880 30 40 DFEB C#Cc1cc(F)c(NC(=O)NCc2csc(NC)n2)c(F)c1 95977126 UVLAUVOLPRNFTO-UHFFFAOYSA-N 322.340 2.766 30 40 DFEB CCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)CC 218408483 NQKHZUWNYCLSEY-IXDOHACOSA-N 321.442 2.696 30 40 DFEB CC(C)(C#N)CNC(=O)N1CC2(CCC2)[C@H]1C1CCOCC1 575603919 XPFKVUXTZHRUKJ-CQSZACIVSA-N 305.422 2.527 30 40 DFEB CCn1nnnc1-c1cccc(NCc2cccc(C#N)c2)c1 96453630 LUCBINKSMDRQQB-UHFFFAOYSA-N 304.357 2.844 30 40 DFEB C[N+]1(C)C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 13220886 NJMWYBNRGFFTAK-MJZABRMRSA-N 306.389 2.603 30 40 DFEB C=CCN(C)C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1 2346014 XGJXMONWMSKJNQ-XFXZXTDPSA-N 303.343 2.683 30 40 DFEB Cc1cc(C#N)c(SCC(N)=O)nc1-c1ccc(F)cc1 377166 AIPCENYJMLKTTL-UHFFFAOYSA-N 301.346 2.645 30 40 DFEB CCCCCCCN/C=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100734046 NTUPMJQQVZZXDZ-LHNRBYRGSA-N 323.433 2.788 30 40 DFEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(C)n1 100556974 FGWKCXHLWPSNSU-KRWDZBQOSA-N 312.369 2.531 30 40 DFEB N#CCSc1nc2ccccc2c2nc(-c3ccncc3)nn12 8990319 BKJJXLCRIZHVKF-UHFFFAOYSA-N 318.365 2.955 30 40 DFEB C=CCOc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1 409034300 NMAMHUAMKKSRHO-KAMYIIQDSA-N 302.399 2.671 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(O)c1 18191055 UQLLGOFOFHUFOV-HNNXBMFYSA-N 310.357 2.642 30 40 DFEB CN1CC[C@@H](Sc2ccc(C#N)c(C(F)(F)F)c2)C1=O 97082327 CZPWGIHGDMYFHT-LLVKDONJSA-N 300.305 2.900 30 40 DFEB Cc1ccn(Cc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c1C#N 97114944 YGBKTALAWAYVDQ-UHFFFAOYSA-N 303.705 2.638 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CNC1(c2nccs2)CCCC1 78970506 LYKQPCWRRKNABK-HNNXBMFYSA-N 320.462 2.556 30 40 DFEB C=CCO[C@@H](C)C(=O)N[C@H](C)c1nc(-c2ccncc2)cs1 75136701 ZHKAVMUPOUBUCG-NEPJUHHUSA-N 317.414 2.973 30 40 DFEB CC(C)COc1ccc(/C=N\n2cnnc2)cc1Br 408601228 JFVSFRYVAUQPKD-FMQZQXMHSA-N 323.194 2.958 30 40 DFEB C[C@@H]1C[C@H](CC/N=C(/O)N2CCC(c3ncc[nH]3)CC2)CCO1 329680019 XQYDWMIPQGOAAC-ZIAGYGMSSA-N 320.437 2.708 30 40 DFEB CCC(CC)[C@H](O)CNC(=O)C(C)(C)c1cccc(C#N)c1 96475362 WKNBUQHYVAGLRA-MRXNPFEDSA-N 302.418 2.749 30 40 DFEB CO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cccnc1 96069824 JUFSQQPYAAVBST-RBUKOAKNSA-N 307.397 2.785 30 40 DFEB Cc1ccc(C#N)cc1NC(=O)NCC[S@](=O)C(C)(C)C 96434354 IGAMJNVXOSVXDC-OAQYLSRUSA-N 307.419 2.535 30 40 DFEB Cc1ccc(-n2nnnc2C/C=N/Nc2ccc(F)cc2)cc1 5746797 YQJCUYXKWOJRPG-WOJGMQOQSA-N 310.336 2.750 30 40 DFEB Cn1cc(C[C@H]2CCN(CCCOc3cccc(C#N)c3)C2)cn1 89755589 TVPZQLJDNSXRGU-QGZVFWFLSA-N 324.428 2.625 30 40 DFEB N#CCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1 12973417 HDQQMLSXIOORFX-OAHLLOKOSA-N 305.337 2.817 30 40 DFEB C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)n[nH]c1=S 4739116 PKUGGHSCYOGXAI-UHFFFAOYSA-N 318.402 2.707 30 40 DFEB C=C(Br)Cn1nc(-c2ccccc2F)ccc1=O 69895990 LNADIENOLRROSB-UHFFFAOYSA-N 309.138 2.958 30 40 DFEB N#Cc1cccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c1 7395559 GZIRESWTEDVQSF-UHFFFAOYSA-N 301.248 2.876 30 40 DFEB Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1N 7307234 DHODIAZHOOJEQZ-GFCCVEGCSA-N 323.352 2.633 30 40 DFEB CCOC(=O)c1csc([C@@H](C#N)C(=O)Nc2ccccc2)n1 89984919 PFMDJRHUDIGQKD-NSHDSACASA-N 315.354 2.566 30 40 DFEB Cc1cnccc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1 72281373 QKVZVIWJZDDXDQ-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB Cc1ccnc(NC[C@@H]2CCN(c3nnc(C)c(C)c3C#N)C2)c1 97200987 XEHJMFNHMOUIGX-HNNXBMFYSA-N 322.416 2.607 30 40 DFEB O=S(=O)(/N=C(\O)c1cncc2ccccc12)c1ccsc1 97370775 SVRPDQMZJHNECV-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB N#C[C@H]1COCCN1C(=O)CCc1cccc(Cl)c1Cl 76042345 SRLVVDFDIBXDKM-NSHDSACASA-N 313.184 2.677 30 40 DFEB C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cccs1 72238164 SHGCUKOPLUPYAU-CJNGLKHVSA-N 318.442 2.858 30 40 DFEB C=CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S 33650650 QHWYZTATEHVTHK-YRNVUSSQSA-N 322.367 2.688 30 40 DFEB COc1ccccc1COc1nn(CC(C)C)c(N)c1C#N 225834853 XJAOQOKVONTGFD-UHFFFAOYSA-N 300.362 2.581 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 225858022 ISPKCUGOYHRONU-UHFFFAOYSA-N 302.422 2.543 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)cc1 7646849 WRLLMOAUODYLER-ZNMIVQPWSA-N 312.369 2.866 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1 108858536 WRLLMOAUODYLER-SOUVJXGZSA-N 312.369 2.866 30 40 DFEB C/C(Nc1ccccc1)=C1/C(=O)N[C@H](Cc2cccc(F)c2)C1=O 100616595 ITILLAMCYIIFSI-WISAJEAXSA-N 324.355 2.822 30 40 DFEB Cc1cc(C)cc(C(=O)NC/C(O)=N/c2nc(C(C)C)n[nH]2)c1 63990994 XJIIKCLRNIEOMC-UHFFFAOYSA-N 315.377 2.563 30 40 DFEB COCC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1 69922358 RTRFZTFENLONNY-QGZVFWFLSA-N 310.353 2.593 30 40 DFEB COC(=O)c1sc(N/N=C/c2ccc(N(C)C)cc2)nc1C 6571330 BFGNLXSDCVRSDS-CXUHLZMHSA-N 318.402 2.750 30 40 DFEB CCS(=O)(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 14804630 YVTMFFCFZHGIMI-UHFFFAOYSA-N 314.366 2.604 30 40 DFEB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccccc2C#N)CC1=O 8217035 NJDJRFXPLVSNCQ-HNNXBMFYSA-N 319.364 2.858 30 40 DFEB COc1ccc(/C=N/n2c(=S)[nH]c3ccccc3c2=O)cc1 9482403 WFUGJHWNAVVKGT-LICLKQGHSA-N 311.366 2.950 30 40 DFEB CN(Cc1ccccc1C#N)C[C@@H](O)COCc1ccccc1 71907390 PZPZPHKTUOZURK-LJQANCHMSA-N 310.397 2.568 30 40 DFEB CCS[C@@H]1CCCC[C@@H]1NCC(=O)NC1(C#N)CCCCC1 97165598 WVTFAEPDFYUJPO-LSDHHAIUSA-N 323.506 2.983 30 40 DFEB COc1ccc2cc(/C=N/Nc3ncnc4[nH]cnc34)ccc2c1 44928574 QEBRCACGGVXHPJ-GZIVZEMBSA-N 318.340 2.961 30 40 DFEB C=CCn1nc(-c2ccc(Cl)cc2)cc(C(=O)OCC)c1=O 225965086 VNNCJLWINZSCFZ-UHFFFAOYSA-N 318.760 2.926 30 40 DFEB C[C@@]12CC[C@@H](O)[C@@H]1[C@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@@H]1CC2 254555727 HGWZUTRDOWZPHX-QTLKKLHUSA-N 304.430 2.850 30 40 DFEB COCC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 69922352 RTRFZTFENLONNY-KRWDZBQOSA-N 310.353 2.593 30 40 DFEB CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2C(F)(F)F)C1=O 3528143 ROFIOFDXAXHOPK-VFJJTOLMSA-N 313.279 2.760 30 40 DFEB CCN1C(=O)/C(=C/c2ccccc2OCC#N)SC1=S 208013825 VSWICACBZFNZCU-XFXZXTDPSA-N 304.396 2.810 30 40 DFEB O=C(C[N+]1(CCc2ccccc2)CCOCC1)c1ccccc1 1668050 HESRBADZCQZNRK-UHFFFAOYSA-N 310.417 2.959 30 40 DFEB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1 7375083 SXUMQPXPSUXPCD-CQSZACIVSA-N 314.410 2.858 30 40 DFEB CCCCN1C(=O)C(=O)/C(=C(/C)O)[C@H]1c1ccc(OC)cc1 101152729 SEYYQOZEWWNVCU-QKXCFHHRSA-N 303.358 2.780 30 40 DFEB N#Cc1c(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCCC2 101164896 CNOGNNMMBHLQPU-NBLIUIFLSA-N 324.405 2.810 30 40 DFEB CN(C)c1ccc(/C=[N+](\[O-])[C@H]2SC(=S)N(C)C2(C)C)cc1 2260561 RWYBCMBCDOFZJB-VQIMKDEXSA-N 323.487 2.750 30 40 DFEB CCC(CC)NC(=O)CO/N=C/c1ccccc1OC(F)F 3330832 CLEVMEYHVWRUNM-GIJQJNRQSA-N 314.332 2.943 30 40 DFEB Cc1nnc(NCc2ccccc2-n2ccnc2)c(C#N)c1C 91506260 VUBVZOOHUQOMAW-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB CC(=O)Nc1ccc(OC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1 14628009 QGBGGPQRICDNEM-GFCCVEGCSA-N 324.336 2.890 30 40 DFEB C=CCSc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 223676900 ANHINXKMGCEFCQ-UHFFFAOYSA-N 300.362 2.938 30 40 DFEB C=C(C)Cn1nc(SC)n2c(=O)c3cc(C)sc3nc12 40284512 QAHWVVHIDIOVAY-UHFFFAOYSA-N 306.416 2.712 30 40 DFEB C[C@H]1CCCCN1c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198088861 FAESJERPRDJGHV-ZDUSSCGKSA-N 302.227 2.760 30 40 DFEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(O)c(O)c1 5201238 LQHLUERGRBBCSN-NTEUORMPSA-N 312.350 2.989 30 40 DFEB CCOc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O 1573820 WVRGGFGFOACINC-YBFXNURJSA-N 323.352 2.691 30 40 DFEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccccn1 808050 IHCSWTWSXJNARW-MRXNPFEDSA-N 308.337 2.879 30 40 DFEB C=CCN1C(=O)[C@](O)([C@@H](C)C(=O)c2ccccc2)c2ccccc21 299869 MFFRQEYNZLPXIB-XOBRGWDASA-N 321.376 2.926 30 40 DFEB N/C(=N/OCC(=O)NC1CCCCCC1)c1ccc(Cl)cc1 29465201 XNRBXSWQENDRMC-UHFFFAOYSA-N 323.824 2.816 30 40 DFEB Cc1nnc(N2CCO[C@@H](c3ccc(F)cc3)C2)c(C#N)c1C 29528260 FTYHANDINKEMNW-MRXNPFEDSA-N 312.348 2.682 30 40 DFEB O=C1C(Cl)=C(N2CCCC[C@@H]2CCO)C(=O)c2ccccc21 510403 GDXNVVNZMLVTIJ-LLVKDONJSA-N 319.788 2.753 30 40 DFEB CC(C)(C)n1cc(C#N)c2cc(CNCCn3ccnc3)cnc21 48353675 RNRNMBFQPQOONJ-UHFFFAOYSA-N 322.416 2.649 30 40 DFEB CCOc1ccc(S(=O)(=O)/N=C(\O)CCSCC)cc1 48452758 VMPRXXYQJSSLPM-UHFFFAOYSA-N 317.432 2.874 30 40 DFEB CCOCCC/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 48418187 CZISNMUPZTUBPT-UHFFFAOYSA-N 305.783 2.802 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1[C@@H]2c1ccsc1 18199812 FAHOQKRUZUHDMY-GFCCVEGCSA-N 315.402 2.580 30 40 DFEB N#Cc1cccc(S(=O)(=O)Oc2cccc3cccnc23)c1 16089169 FULHHSXEJHEFLX-UHFFFAOYSA-N 310.334 2.874 30 40 DFEB Cc1ccccc1[C@@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1ccccn1 97002726 OPHHSAKQFGBISK-KBPBESRZSA-N 316.382 2.839 30 40 DFEB Cc1c[nH]/c(=N/C(=O)/C=C/c2cn(CCC#N)c3ccccc23)[nH]1 95448159 ZNVFLYDBXFQSSQ-BQYQJAHWSA-N 319.368 2.660 30 40 DFEB N#CCCCS(=O)(=O)N[C@@H]1CCCC[C@@H]1Oc1ccccc1 95959215 HBFUMZQMKDNXCM-CVEARBPZSA-N 322.430 2.600 30 40 DFEB C[C@H](O)C(=O)Nc1ccccc1COc1ccc(CC#N)cc1 95979911 BRMGICDIYXKKDF-ZDUSSCGKSA-N 310.353 2.651 30 40 DFEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c(C#N)cnn21 40282888 KMYPZKKXVWWNBF-KRWDZBQOSA-N 320.352 2.785 30 40 DFEB CN(CC1(c2ccccc2)CC1)C(=O)Nc1ccn(CCC#N)n1 190200338 IITCPNLZXBUDJT-UHFFFAOYSA-N 323.400 2.992 30 40 DFEB N#Cc1ccccc1NC(=O)c1ccc(OC2CCOCC2)nc1 225711406 ZQZPHNDECLZLBE-UHFFFAOYSA-N 323.352 2.763 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@H]2c2ccccc2)cc1 242723013 YBCNNWKCHORVCA-BRWVUGGUSA-N 300.379 2.750 30 40 DFEB CCN(CC)c1nn(-c2ccc(Br)cc2)nc1C#N 256047903 PGKRRDABRMWVAU-UHFFFAOYSA-N 320.194 2.748 30 40 DFEB COc1c([C@H]2CCCN2C(=O)c2ccc(C#N)cc2)c(C)nn1C 72234242 BLTSTWNBGKEUIG-OAHLLOKOSA-N 324.384 2.586 30 40 DFEB C[C@@H]1CC(=O)O[C@@]1(N=[N+]=[N-])c1ccc(NN=C(C#N)C#N)cc1 34032112 KWFMPQFMZALWEW-YMTOWFKASA-N 309.289 2.548 30 40 DFEB in-vitro C/N=C1\S/C(=C/c2cn(CC#N)c3ccccc23)C(=O)N1C 15229399 LZIYTPGTXKIZPG-WZMAMLOKSA-N 310.382 2.697 30 40 DFEB O=C(/C=C\NCC(=O)c1ccccc1)c1ccc2c(c1)OCO2 4905367 WXDSJLQXUWSRAP-HJWRWDBZSA-N 309.321 2.584 30 40 DFEB CC[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100816021 NCFDOXWUWRWZFU-CXHZTBPHSA-N 320.352 2.846 30 40 DFEB Cc1ccc(CCC(=O)[C@H](C#N)C(=O)Nc2ccccn2)c(C)c1 103717520 FQJFKXGUPULHNB-INIZCTEOSA-N 321.380 2.979 30 40 DFEB C#CCNC(=O)c1cc(-c2cccs2)nc2c1cnn2CC 22609946 YQNISDFMXVXBGQ-UHFFFAOYSA-N 310.382 2.543 30 40 DFEB C=CCc1ccccc1OC[C@@H](S)CN1CCN(CC)CC1 22863956 XQLVRGJOSIDRFC-KRWDZBQOSA-N 320.502 2.730 30 40 DFEB Cc1ncc(/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)s1 71803797 YVYOXGXDWDTUOU-BQYQJAHWSA-N 308.384 2.757 30 40 DFEB Cc1cc(NC(=O)c2cccc(C#N)c2)n(-c2ccncc2)n1 72303444 IIISSLJICJCJBW-UHFFFAOYSA-N 303.325 2.700 30 40 DFEB N#C[C@@H](C(=O)c1ccnc(OCC(F)(F)F)c1)c1ccccn1 76824462 IXEJDMLUGZDOIS-LLVKDONJSA-N 321.258 2.908 30 40 DFEB C/N=C1/S/C(=C/c2ccccc2Br)C(=O)N1C 408929970 QGRVLYHDEQPELB-ZZZNDOSKSA-N 311.204 2.981 30 40 DFEB N#Cc1ncn(Cc2csc(Nc3ccccc3)n2)c1C#N 97235250 AMSFCAASLZVILK-UHFFFAOYSA-N 306.354 2.875 30 40 DFEB CCN(CC)Cc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2 96197182 MOWNDIUHXRRSAQ-UHFFFAOYSA-N 323.444 2.612 30 40 DFEB C#CCNC(=O)[C@H](C)Nc1ccc(N(C)Cc2ccccc2)cc1 56205342 PAYMXMCNNRFOOR-INIZCTEOSA-N 321.424 2.873 30 40 DFEB C[C@H](NS(=O)(=O)CC#N)c1ccccc1Oc1ccccc1 95439649 MRXXSHURWMCNFH-ZDUSSCGKSA-N 316.382 2.983 30 40 DFEB C=C1C[C@@]23CC[C@H]4C(CO)(CO)C[C@@H](O)C[C@]4(C)[C@@H]2CC[C@H]1C3 253390120 MLSYHUFQDGSRNM-LOXVXLSQSA-N 320.473 2.891 30 40 DFEB biogenic,in-vitro COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 20073100 GDOAMMDUKUEWKX-UHFFFAOYSA-N 307.353 2.868 30 40 DFEB COC(=O)c1ccoc1CO/N=C/c1ccccc1[N+](=O)[O-] 32899387 MEOPDLVXPUDJJV-OVCLIPMQSA-N 304.258 2.525 30 40 DFEB C=CCn1c(NN)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 492572 YTKPVMDGQDUCJA-UHFFFAOYSA-N 322.412 2.750 30 40 DFEB COc1ccccc1[C@H]1C2=C(C[C@H](C)CC2=O)Nc2nc(C)nn21 10339531 IVDBZRYUAOQELW-BTDLBPIBSA-N 324.384 2.863 30 40 DFEB C[C@@H](C#N)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N 3338282 IPZMWTNTJXGFHL-JTQLQIEISA-N 301.419 2.961 30 40 DFEB Cc1cc(N2CCC(O)CC2)n2c(nc3ccccc32)c1C#N 12794506 RXIAGZIVDXSKOF-UHFFFAOYSA-N 306.369 2.629 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2F)C1=O 409139497 BCCYACUBCTWGDF-XNTDXEJSSA-N 315.348 2.505 30 40 DFEB C=CCNC(=O)N1CCC[C@@H](c2n[nH]c(-c3ccccc3)n2)C1 96009428 SWJQIPJANYJTCR-CQSZACIVSA-N 311.389 2.547 30 40 DFEB CC(C)c1nc2n(n1)C[C@H](NCc1ccc(C#N)cc1F)CC2 71871803 QDZRQQQVOAKLGN-CQSZACIVSA-N 313.380 2.517 30 40 DFEB C=CCO[C@H](C)C(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1 72288005 JDPPXXDYVZJHNJ-RNCFNFMXSA-N 318.200 2.734 30 40 DFEB C/N=C1/S/C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)N1C 408928364 AKTKEVLWUPYUCT-DWKAYOAFSA-N 301.415 2.841 30 40 DFEB O=S(=O)(/N=C(\O)Cc1cccc(F)c1F)c1ccsc1 95460283 HDYLYRKZOQCMSD-UHFFFAOYSA-N 317.338 2.914 30 40 DFEB CC(C)[C@@H]1OCC[C@@H]1CNC(=O)NCc1cc(C#N)ccc1F 96455144 XKGBUDFVSXICOQ-CJNGLKHVSA-N 319.380 2.558 30 40 DFEB C[C@H](Oc1ccc(OCc2ccc(C#N)cc2F)cc1)C(N)=O 96429010 UEFZIHJTWHTQJF-NSHDSACASA-N 314.316 2.529 30 40 DFEB C[C@@H](SCCC(=O)N(CC#N)CC#N)c1ccccc1F 69774716 YPXVARLPUWXSQJ-GFCCVEGCSA-N 305.378 2.886 30 40 DFEB O=C1CS/C(=N\N=C\c2ccccc2O)N1[C@H]1C=CCCC1 5897787 QECWKZRSMLVZKZ-AQZCQDQHSA-N 315.398 2.766 30 40 DFEB CN/C(=N/S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 17201425 YDXHZCONEJINPU-UHFFFAOYSA-N 308.790 2.695 30 40 DFEB CN1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3 344000 QSAYUFLRSCGDQM-YJJYDOSJSA-N 314.385 2.990 30 40 DFEB biogenic N#Cc1csc(/C(O)=N/S(=O)(=O)CC2CCCCC2)c1 83939964 UPFGRRMQRUQBLJ-UHFFFAOYSA-N 312.416 2.834 30 40 DFEB Cc1cccc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1C 22111780 MAYCELCINZZMIU-KDOFPFPSSA-N 316.401 2.903 30 40 DFEB N#CCCN(Cc1ccco1)C(=O)c1ccc(NC2CC2)nc1 69445220 RMJUFDJMBOLVHN-UHFFFAOYSA-N 310.357 2.805 30 40 DFEB C=CCN(CC=C)C(=O)COC(=O)c1csc2c1CCCC2 7782795 CGIGVTAIEMSXPW-UHFFFAOYSA-N 319.426 2.984 30 40 DFEB Cc1nnc(N2C[C@H](C)O[C@H](c3ccsc3)C2)c(C#N)c1C 95413861 XXAUJLFZBYDVLU-BONVTDFDSA-N 314.414 2.993 30 40 DFEB C[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H](c2ccsc2)O1 96469297 ZTAAPIXGOXEXCC-QMTHXVAHSA-N 301.371 2.550 30 40 DFEB Oc1ccc(/C=N/c2ccccc2-c2nnc(S)nc2O)cc1 5594920 MQFGUKHKQTUPPV-RQZCQDPDSA-N 324.365 2.989 30 40 DFEB C#CCOc1ccccc1CNCc1ccc2c(c1)OCCO2 25262564 YIMSBAWNNDFGRJ-UHFFFAOYSA-N 309.365 2.760 30 40 DFEB COc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(C#N)cc2)cc1 13187391 BICGTLYMDRDAAT-INIZCTEOSA-N 324.336 2.513 30 40 DFEB CCOC(=O)c1sc2nccc(OC)c2c1/N=C/N(C)C 18061433 MFSVYDYRFRBRLC-LZYBPNLTSA-N 307.375 2.703 30 40 DFEB C#CCOc1ccc(F)cc1NC(=O)c1ccnc(N(C)C)c1 96423521 VAJCNLLIDIHPGM-UHFFFAOYSA-N 313.332 2.551 30 40 DFEB Cc1nc2n(n1)C[C@H](Nc1ccc(C(F)(F)F)c(C#N)c1)CC2 95944306 FTEQHPHACYHDPM-GFCCVEGCSA-N 321.306 2.904 30 40 DFEB C=CCOc1cccc(NC(=S)NC2CCN(C)CC2)c1 63172848 MVFOLDHRPTVWLC-UHFFFAOYSA-N 305.447 2.632 30 40 DFEB C/N=C(/NCCc1ncc(C)s1)N[C@H](C)c1ccc(C)o1 89018400 JSKNLFKBVCSHAO-GFCCVEGCSA-N 306.435 2.822 30 40 DFEB Cc1nnc(S[C@H]2CCN(c3sccc3C#N)C2=O)s1 83090742 BCXDPRDVKBMNEM-VIFPVBQESA-N 322.440 2.677 30 40 DFEB C=CC[C@@]1(C(=O)O)CCCN(Cc2nc(C)n3ccccc23)C1 91872647 PASSCAFDPTUFNZ-GOSISDBHSA-N 313.401 2.886 30 40 DFEB O=C(/C=C/c1ccc(Cl)cc1Cl)ON1C(=O)CCC1=O 97940160 TXFPTBYWGAUOHR-QHHAFSJGSA-N 314.124 2.614 30 40 DFEB Cn1cc(N2CCC[C@@H](Sc3ccc(C#N)cc3)C2=O)cn1 96424879 VFGWHOQXVIDFQN-OAHLLOKOSA-N 312.398 2.579 30 40 DFEB N#Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)nc2)cc1 24014412 OIKHKPLVUZIERK-UHFFFAOYSA-N 322.368 2.571 30 40 DFEB Cc1noc(C)c1COC(=O)[C@@H](C)Oc1ccc(C#N)cc1 24809826 NRZCXGQKVCTFSC-GFCCVEGCSA-N 300.314 2.674 30 40 DFEB COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1 26440514 ZLTKPHGURTUDEZ-UHFFFAOYSA-N 322.412 2.905 30 40 DFEB C=CCNC(=O)Cn1c(Cc2ccccc2)nc2ccccc21 12535668 BDTVJFFLRXQFCR-UHFFFAOYSA-N 305.381 2.929 30 40 DFEB N/C(=N\OC(=O)c1c(Cl)cccc1Cl)c1ccncc1 12655443 YASZCBAOJRMIGH-UHFFFAOYSA-N 310.140 2.866 30 40 DFEB CC[C@@]1(C)NC(=O)N(/N=C/c2c(O)ccc3ccccc23)C1=O 3307804 JLWHGCXLCMAKID-HJSBDDGSSA-N 311.341 2.600 30 40 DFEB N#Cc1cccnc1N1CCC(C(=O)Nc2ccccc2O)CC1 14236147 XVQZLBFJUKUHEC-UHFFFAOYSA-N 322.368 2.514 30 40 DFEB C=C(C)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O 8938647 GTCVSWDRFIKDTL-HNNXBMFYSA-N 310.300 2.631 30 40 DFEB Cc1cnn(C[C@@H]2CCCCN2C(=O)c2sccc2C#N)c1 71866126 KPNLCVBWPCOCDS-AWEZNQCLSA-N 314.414 2.820 30 40 DFEB COC(=O)[C@H](NC(=O)c1cccc(CC#N)c1)c1ccc(C)cc1 84148630 OQXVPXZBJITLAG-QGZVFWFLSA-N 322.364 2.705 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)[C@H](C)c1ccc(F)cc1F 95404940 OVGUPUWFFLXVPA-SECBINFHSA-N 320.361 2.611 30 40 DFEB N#Cc1cc(NC(=O)c2ccccc2)ccc1N1CCC(O)CC1 75180828 GNAHMBLGLAXBKK-UHFFFAOYSA-N 321.380 2.772 30 40 DFEB N#CCn1cc(-c2ccc(I)cc2)cn1 85390791 AALXPNWMZZMEAJ-UHFFFAOYSA-N 309.110 2.678 30 40 DFEB CC1=CC(C)(C)N(C)c2cc(C)c(/C=N/NC(N)=S)cc21 208457293 TVGKRWPJYZGKHL-GIJQJNRQSA-N 302.447 2.794 30 40 DFEB CCOC(=O)/C(Cl)=N/Nc1ccc(Br)cc1 100009685 CEERDXLTOMBNPH-ZROIWOOFSA-N 305.559 2.976 30 40 DFEB CC[C@@]1(c2ccc(C)cc2)CC(=O)N(C[C@H](C#N)CCC#N)C1=O 152410895 MVEVAJVWUIRBTI-KXBFYZLASA-N 323.396 2.845 30 40 DFEB Cc1ccccc1C1CC(=O)C(=C2N[C@H]3CCCC[C@H]3N2)C(=O)C1 9287897 GRBRDJVXLXXLFJ-VHRNVKJDSA-N 324.424 2.726 30 40 DFEB CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC)CC 3149812 AXGUECQWFGHHHG-GFCCVEGCSA-N 312.373 2.646 30 40 DFEB COc1cccc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)c1 20637719 CFIYVERWIVAXLJ-XJKSGUPXSA-N 318.336 2.726 30 40 DFEB COc1cc(C(=O)/C=C/c2ccccc2)ccc1S(C)(=O)=O 57809995 SYOCTDLQXZYQDN-CSKARUKUSA-N 316.378 2.995 30 40 DFEB Cc1ccsc1[C@@H]1C2=C(CC(C)(C)CC2=O)N=C2N=CNN21 13132184 IGIZMOMXCYQAAX-ZDUSSCGKSA-N 314.414 2.959 30 40 DFEB C[C@H](C#N)CNC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 96013020 JOMVLBFIXLZVEB-SSDOTTSWSA-N 316.239 2.895 30 40 DFEB COc1ccccc1CNC(=O)[C@@H](C)Oc1ccccc1C#N 15801004 ONXDQWRAYHCCML-CYBMUJFWSA-N 310.353 2.651 30 40 DFEB N#C[C@H](C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cn1 97098253 RWNSNTJDYPXECJ-AWEZNQCLSA-N 310.332 2.706 30 40 DFEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2cccn2C)S1 5376787 IACYAHDWEWYVJW-GXDHUFHOSA-N 313.382 2.925 30 40 DFEB CC(C)=C[C@@H]1[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C1(C)C 11265699 UHEUVRNZPNPYJI-UKRRQHHQSA-N 318.417 2.721 30 40 DFEB CCOC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1 916763 UMOYZBHUFCDNLZ-UHFFFAOYSA-N 311.744 2.629 30 40 DFEB CN([C@H]1CCc2ccccc21)S(=O)(=O)c1ccc(C#N)cc1 29391198 KOQQMGFPZGIAJA-KRWDZBQOSA-N 312.394 2.866 30 40 DFEB N#Cc1cccc(CN[C@@H]2CCc3nc(NC4CC4)ncc3C2)c1 306125736 DAEAVFPWJIDGKU-QGZVFWFLSA-N 319.412 2.570 30 40 DFEB NC(=S)N/N=C/c1cccc(OCc2ccc(F)cc2)c1 6132543 PEFQJIYQHGNTPR-GIJQJNRQSA-N 303.362 2.572 30 40 DFEB O=C(O)[C@@H]1CS[C@@H](c2ccc(C#Cc3ccccc3)cc2)N1 13839799 FMMCEXVCWYTNEH-IRXDYDNUSA-N 309.390 2.875 30 40 DFEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1 14158407 WVPFAXDFINRYRY-GOSISDBHSA-N 323.371 2.848 30 40 DFEB C#Cc1cccc(NCC(=O)Nc2cccc3nsnc23)c1 19079516 QYLDUTDCTPDORG-UHFFFAOYSA-N 308.366 2.723 30 40 DFEB N#CCN(CC#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 68767562 RXTYMVKHAVCFIX-MNOVXSKESA-N 308.168 2.973 30 40 DFEB Cc1nn2cccnc2c1C(=O)OC[C@H](C#N)Cc1ccccc1 79024044 KWNRECZBCIRTEZ-HNNXBMFYSA-N 320.352 2.577 30 40 DFEB C[C@@H]1CCSCCN1C(=O)NCc1cc(C#N)ccc1F 189337728 FJMUJVDCDHJOPP-LLVKDONJSA-N 307.394 2.734 30 40 DFEB C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12 896241 VJFMSYZSFUWQPZ-JSVGYJQLSA-N 310.397 2.870 30 40 DFEB biogenic C[C@@H](CCO)C1(CNC(=O)NCC2CCC(C#N)CC2)CCC1 225654168 YQNKWJNLZNZJCJ-FHERZECASA-N 321.465 2.804 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccs1 13132460 LUTSGHPMAOLNII-ZDUSSCGKSA-N 300.387 2.998 30 40 DFEB Clc1ccccc1CN1CCN(/N=C/c2cccnc2)CC1 19419384 MZASMPSWHWZVJY-DEDYPNTBSA-N 314.820 2.887 30 40 DFEB C=CCn1c(C)cc(C(=O)Cn2cnc3ccccc3c2=O)c1C 6086848 FTPJWTMETRTHMM-UHFFFAOYSA-N 321.380 2.884 30 40 DFEB N#Cc1cnc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)c(Cl)c1 1889070219 CNMAVIYLMXCDMC-BETUJISGSA-N 302.809 2.527 30 40 DFEB Cc1nn(Cc2ccccc2C(F)(F)F)c(=O)c(C#N)c1C 7780476 YTQVUGFQMKGWTH-UHFFFAOYSA-N 307.275 2.799 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccc(F)c2)c1 2631821 NYETVVNNPFAFAU-LICLKQGHSA-N 306.362 2.755 30 40 DFEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(O)cc2)c1C 107920983 RFLDSBYXOKSFGS-VCHYOVAHSA-N 316.430 2.618 30 40 DFEB Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3C[C@H]4[C@H]5CC[C@@H]3[C@@H]5[C@H]24)cc1 104291430 ZAKGZFLBUUMGST-UQOGGWKOSA-N 304.411 2.991 30 40 DFEB CCn1cc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)cn1 58243988 FTVUKSYQZGNOMU-VMPITWQZSA-N 311.385 2.636 30 40 DFEB COc1cc(O)ccc1[C@@H]1N=C(O)NC2=C1C(=O)CC(C)(C)C2 28294018 ZOGZLRRPIZTYMP-HNNXBMFYSA-N 316.357 2.602 30 40 DFEB Cc1cc(C)cc(Oc2cc(-n3nc(C)c(C#N)c3N)ncn2)c1 8715061 CCAYYFLMJQMQAG-UHFFFAOYSA-N 320.356 2.834 30 40 DFEB Cc1ccc(/C(N)=N/OCc2ccc3c(c2)OCCO3)cc1F 65947884 ZMJXOIWJHKPHPZ-UHFFFAOYSA-N 316.332 2.742 30 40 DFEB CN(Cc1ccccc1)C(=O)CCNCc1cccc(C#N)c1 71792614 RQRQGFDZFGURPD-UHFFFAOYSA-N 307.397 2.697 30 40 DFEB N#CCCCn1cnc2c(F)cc(Br)cc2c1=O 95427893 GXWBDGJIGDEYJJ-UHFFFAOYSA-N 310.126 2.602 30 40 DFEB CCN(CC)c1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4059878 BTLOXQODNPHDHB-ZVBGSRNCSA-N 309.377 2.645 30 40 DFEB Cc1ccc(-n2nc(C)c(/C=N/CCCn3ccnc3)c2O)cc1 6187921 DFWLPKGVWAHDJZ-XDHOZWIPSA-N 323.400 2.900 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2Cl)cc1 4456154 JNNYWTAJBSBBAQ-YBEGLDIGSA-N 308.790 2.961 30 40 DFEB Cn1c(C2CC2)nc2c1CCN(CCOc1ccccc1C#N)C2 89745593 ZJQAQJVLFLHKIF-UHFFFAOYSA-N 322.412 2.606 30 40 DFEB CC1=NNC(=O)[C@@H]1[C@@H](c1c(Cl)cccc1Cl)C(C#N)C#N 105488380 CIXAEPHPWAOFCO-RYUDHWBXSA-N 321.167 2.862 30 40 DFEB O/C(CCc1nccs1)=N\c1nc(-c2ccccn2)n[nH]1 55280322 OODZKHIVNNJDSU-UHFFFAOYSA-N 300.347 2.544 30 40 DFEB COc1ccc(N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(OC)c1 28795622 CDRWEUQXXKDXKA-SJKOYZFVSA-N 319.405 2.559 30 40 DFEB Nc1nnnn1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 6240792 RIFXAUOSFROGKS-OMCISZLKSA-N 323.143 2.704 30 40 DFEB Cc1n[nH]c(/N=C(\O)Cc2ccc(OCC(F)(F)F)cc2)n1 97238588 FAFWTZDHVDUPLB-UHFFFAOYSA-N 314.267 2.885 30 40 DFEB N#Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2F)cc1C#N 76019045 UYTFFSMHBCVGBI-UHFFFAOYSA-N 310.244 2.730 30 40 DFEB CC/N=C(\NCc1cccc(COC)c1)NCc1ccco1 78751747 ONLQGHNKPTXBRU-UHFFFAOYSA-N 301.390 2.681 30 40 DFEB N#Cc1ccc(S(=O)(=O)CCN2CC[C@@H]3CCCC[C@@H]32)cc1 78993076 KBFJRHJROKBAMP-RDJZCZTQSA-N 318.442 2.596 30 40 DFEB C=CCN1C(=O)S/C(=C\Nc2cccc([N+](=O)[O-])c2)C1=O 36636233 OWRXZEJGSQRVNG-FLIBITNWSA-N 305.315 2.730 30 40 DFEB C=CCn1c2c(ccc1=O)C[C@H](NCc1ccc(OC)cc1)CC2 96189696 MTQKMVFJGRUOPI-QGZVFWFLSA-N 324.424 2.690 30 40 DFEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1c(C)noc1C)CCO2 96159892 DPIPHUIGISSPRP-FUHWJXTLSA-N 320.433 2.865 30 40 DFEB N#CC1(NC(=O)c2cncc(Br)c2)CCCCC1 40215348 XUMGUFPUBFAGKI-UHFFFAOYSA-N 308.179 2.800 30 40 DFEB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@H]2C#N)cc1 192608 URBVNFMOKFGQRA-KOLCDFICSA-N 304.396 2.822 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 4023686 FVHSYISIKIICPU-LLVKDONJSA-N 313.353 2.662 30 40 DFEB biogenic Cc1c(C(=O)Nc2cccc(C#N)c2)nnn1-c1ccccc1 54865152 KXHPDGYHDVNJJK-UHFFFAOYSA-N 303.325 2.700 30 40 DFEB N#Cc1c(F)cccc1NCCNc1ncccc1[N+](=O)[O-] 47330938 YVHMKLWBMLJYKR-UHFFFAOYSA-N 301.281 2.525 30 40 DFEB N#Cc1ccc(OCCOC(=O)c2cnc3ccccc3n2)cc1 24866449 CAARQDUCWSGSDY-UHFFFAOYSA-N 319.320 2.737 30 40 DFEB N#Cc1ccc(-c2ccc(COCCC[C@@H](O)CO)cc2)cc1 2049121 QOWHEYALBXHNMF-LJQANCHMSA-N 311.381 2.875 30 40 DFEB CN(C(=O)Cc1ccccc1[N+](=O)[O-])C1(C#N)CCCCC1 58130973 DZLMWRSJEWDZAH-UHFFFAOYSA-N 301.346 2.822 30 40 DFEB N#Cc1ccccc1CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 47774925 PQOIQHAXEKZFIW-ROUUACIJSA-N 300.402 2.718 30 40 DFEB C=C1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1 58432265 HGCJSJMMUMENEU-CQSZACIVSA-N 302.399 2.668 30 40 DFEB COc1ccc(OC)c(NC(=O)COc2ccccc2C#N)c1 3445395 UFOLRLDGGANKRZ-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB Cc1ccc(OC/C(O)=N/S(=O)(=O)Cc2ccccc2)cc1 48595095 MYMWOZYGRSENHY-UHFFFAOYSA-N 319.382 2.860 30 40 DFEB O=C(C[n+]1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 4740709 KHCVEVXDRYZGHH-UHFFFAOYSA-N 322.138 2.528 30 40 DFEB COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc1 18219409 USPRONXNKAVDKM-QFYYESIMSA-N 310.357 2.555 30 40 DFEB CC(C)(C)OC(=O)N1CCC[C@H]1CNc1cc(C#N)ccn1 72203354 IHHPAYFQZSGMAR-ZDUSSCGKSA-N 302.378 2.765 30 40 DFEB C=C(C)CN(CC)C[C@@H](O)COc1cccc(C(=O)OCC)c1 46444514 LYJFMPYJRCJVPP-MRXNPFEDSA-N 321.417 2.501 30 40 DFEB CN(CC#CCNC(=O)NC1CCCCC1)Cc1ccccc1 75165162 MUUCQYNFYFKRBK-UHFFFAOYSA-N 313.445 2.754 30 40 DFEB C#CCNC(=O)c1ccc(Br)cc1C(F)(F)F 95989068 HEROTPQGPUBBMM-UHFFFAOYSA-N 306.081 2.831 30 40 DFEB C/N=C1/S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C 16575887 XRGILYWAXWZGRO-CMTMBAJVSA-N 319.430 2.698 30 40 DFEB COc1ccccc1OCCOS(=O)(=O)c1ccc(C)cc1 26893932 JJYACKVCWURYDT-UHFFFAOYSA-N 322.382 2.788 30 40 DFEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2cccc(F)c2)C1=O 58202735 HMCGULNUSRXCAR-GOSISDBHSA-N 323.327 2.665 30 40 DFEB Cc1ccc(-n2nnc(C(=O)/C=C/c3ccnn3C)c2C)cc1 44979904 UFJKBIKFFHUWGC-CMDGGOBGSA-N 307.357 2.514 30 40 DFEB COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2)cc1 16976099 OSGBBEZNOCWETC-OAHLLOKOSA-N 309.321 2.561 30 40 DFEB Cc1ccc2nc(C3=C(N)N(C4CCCCC4)CC3=O)[nH]c2c1 7995057 LTBWYRIPESKIGU-UHFFFAOYSA-N 310.401 2.716 30 40 DFEB N#CCCN(CCC#N)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F 71903828 ZPIASDUTGNWLMA-UONOGXRCSA-N 303.312 2.724 30 40 DFEB N#Cc1cccc(NC(=O)Nc2cnn(-c3ccccn3)c2)c1 72292534 PNNKCUQTTMPZTK-UHFFFAOYSA-N 304.313 2.783 30 40 DFEB C=CCN1CCN(c2oc(-c3cccs3)nc2C#N)CC1 72238631 VBRTUYNRIGFQJJ-UHFFFAOYSA-N 300.387 2.583 30 40 DFEB Cc1cc(OC/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)no1 78775175 JGCAMFAJDJPBGB-UHFFFAOYSA-N 317.280 2.574 30 40 DFEB CC(C)CCS(=O)(=O)/N=C(\O)c1ncoc1-c1ccco1 79350758 YAULXUSAEUHXOL-UHFFFAOYSA-N 312.347 2.615 30 40 DFEB Cc1ccc(S(=O)(=O)NC(=O)ON=C2CCCCC2)cc1 16310273 MLZQVBGRNAYWFQ-UHFFFAOYSA-N 310.375 2.730 30 40 DFEB Cc1nc(Oc2ccccc2)cc(-n2nc(C)c(C#N)c2N)n1 385126 XGRLQHMSRDHNEB-UHFFFAOYSA-N 306.329 2.525 30 40 DFEB Cc1sc(NC(=O)NCCC(=O)OC(C)C)c(C#N)c1C 32796792 HLJYPKGSQNIKKL-UHFFFAOYSA-N 309.391 2.700 30 40 DFEB Cc1nn(C)c2ncc(C(=O)OCc3ccc(C#N)cc3F)cc12 24200260 YIODYLFSGUENGN-UHFFFAOYSA-N 324.315 2.645 30 40 DFEB C=C(C)[C@H](O)[C@H](OCC)c1c(OC)ccc2ccc(=O)oc12 1649878 GDLSTIJVZWVVPB-DOTOQJQBSA-N 304.342 2.816 30 40 DFEB biogenic,in-vitro COc1ccc(OC)c2c1CN(Cc1ccccc1C#N)C[C@@H]2O 26156142 AZDAFHMOYIBMNW-INIZCTEOSA-N 324.380 2.625 30 40 DFEB Cc1cc(N2CCC[C@H](CO)C2)n2c(nc3ccccc32)c1C#N 12629779 PMZDFJRSPVQQED-AWEZNQCLSA-N 320.396 2.876 30 40 DFEB C[C@@H](C#N)OC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 11111424 YHKVXYKUCUGXFM-WRWORJQWSA-N 310.762 2.598 30 40 DFEB C[C@H](C#N)CN(C)C(=O)NC[C@H](c1cccs1)N1CCCC1 69347962 LUBCBXJALONHRA-ZIAGYGMSSA-N 320.462 2.686 30 40 DFEB N#C[C@H]1CN(C(=O)[C@H]2CC=CCC2)CCN1Cc1ccccc1 74682190 FXPHLHYMMHKBHF-ROUUACIJSA-N 309.413 2.579 30 40 DFEB NC(=O)COc1ccc(/C=N\c2ccc(Cl)cc2O)cc1 408962846 KDQDHRDTBLRBET-LSCVHKIXSA-N 304.733 2.660 30 40 DFEB C=CCNC(=O)[C@H](C)Nc1ccc(OCC2CCOCC2)cc1 76859407 AJCGKLLYKFJXME-AWEZNQCLSA-N 318.417 2.595 30 40 DFEB CC(=O)O[C@@H]1c2occ(C)c2[C@@H]2C=C(CC[C@@H]3O[C@]31C)C(=O)O2 71404291 YLGLAOLTWCNDOX-ZILJWTLNSA-N 318.325 2.668 30 40 DFEB biogenic,in-vitro CCCc1noc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 41122429 RQPQKUAPAJHCLC-OAHLLOKOSA-N 324.384 2.914 30 40 DFEB COc1cccc(/C=C\C(=O)c2ccccc(=O)c2O)c1OC 5518696 SSQCKVWGIDUFSC-KHPPLWFESA-N 312.321 2.666 30 40 DFEB N#Cc1cccnc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 1888843100 VACSTTWHWQSQJC-UHFFFAOYSA-N 320.274 2.635 30 40 DFEB COc1ccc(N[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(OC)c1 28795621 CDRWEUQXXKDXKA-YVEFUNNKSA-N 319.405 2.559 30 40 DFEB Cc1cc(CN2CCC[C@H](COc3cc(C#N)ccn3)C2)on1 1776001222 GBYXDVBRYIOYFI-HNNXBMFYSA-N 312.373 2.541 30 40 DFEB Cc1ccc(CN(C)S(=O)(=O)c2ccccc2C#N)c(C)c1 20000611 WJQZYLWMARPTDC-UHFFFAOYSA-N 314.410 2.996 30 40 DFEB CSc1nc(COc2ccccc2Cl)nc(N)c1C#N 124502 AWEXDSUAEBIMSD-UHFFFAOYSA-N 306.778 2.885 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1[C@H]1CCCN(C(C)C)C1=O 89736146 YWYKFLWZORNARM-INIZCTEOSA-N 323.400 2.697 30 40 DFEB CC/N=C1\S/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1CC 102944377 YMKHDGKVRWIXGG-GQDMKGGVSA-N 305.359 2.907 30 40 DFEB C=CCN1C(=O)N/C(=C\c2cc(Cl)ccc2OCC)C1=O 409139041 LQFYDULITFRZIY-XFXZXTDPSA-N 306.749 2.817 30 40 DFEB Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1sccc1C#N 9429014 FEMPRRNKCMRLMW-AWEZNQCLSA-N 314.414 2.734 30 40 DFEB CC(C)(C#N)NC(=O)CSCC(=O)c1ccc(Cl)cc1 97010998 OYJSABJTNCUVJF-UHFFFAOYSA-N 310.806 2.674 30 40 DFEB C#CCOc1ccccc1CN(C)c1nccc(C#N)c1[N+](=O)[O-] 95414921 FTTZIMIWZLIINC-UHFFFAOYSA-N 322.324 2.510 30 40 DFEB COCc1nccc([C@H]2CCCN(Cc3cccc(C#N)c3)C2)n1 89420464 XUWYMMVNNUCNCR-KRWDZBQOSA-N 322.412 2.874 30 40 DFEB CCc1nsc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)n1 75110346 PKJKWJDCUMEGKJ-JTQLQIEISA-N 324.475 2.924 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1cccnc1)C2 96056893 YIYACUZVEXCEDM-ROUUACIJSA-N 302.418 2.655 30 40 DFEB N#CCCN(CC1CC1)S(=O)(=O)c1ccc(F)cc1Cl 69326531 URCZUFXVMUKHQC-UHFFFAOYSA-N 316.785 2.793 30 40 DFEB N#Cc1ccc(CN2C(=O)N[C@@H](CCc3ccccc3)C2=O)cc1 3480435 PCOMHMUXIAMGRL-KRWDZBQOSA-N 319.364 2.611 30 40 DFEB C#CCn1/c(=N/C(=O)CCCC)sc2cccc(OC)c21 100910310 BCTQGXCICIXLSG-MSUUIHNZSA-N 302.399 2.962 30 40 DFEB N#CCN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2 2407091 MRISYLBZBSYKTO-ZTFGCOKTSA-N 314.385 2.607 30 40 DFEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C/c1cccc(O)c1 17016594 CAPZXRDSWFVEET-NTEUORMPSA-N 312.350 2.989 30 40 DFEB Cc1cccc(NC[C@H]2CCN(c3nnc(C)c(C)c3C#N)C2)n1 97201010 JQZGJXLWKBZMHS-OAHLLOKOSA-N 322.416 2.607 30 40 DFEB COc1cccc(/C=C2/SC(=O)NC2=O)c1OCCCC#N 98086301 CECBCDWUDSCWDH-FMIVXFBMSA-N 318.354 2.702 30 40 DFEB N#Cc1c(F)cccc1OCc1noc(C2CCOCC2)n1 96484694 ACNCFIWUFYCDRI-UHFFFAOYSA-N 303.293 2.553 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 169683735 AXLRTSCFEIFQHV-FEHBJWTQSA-N 306.365 2.883 30 40 DFEB CCOC(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C 134068 SNCOIASUCJGGBI-UHFFFAOYSA-N 306.265 2.606 30 40 DFEB Cc1c(/N=C/c2ccc(O)c(O)c2)c(=O)n(-c2ccccc2)n1C 242782 WQLJNMMVTZYNSO-YBFXNURJSA-N 323.352 2.646 30 40 DFEB COc1ccc(CSc2nc(/N=C(/C)O)nn2C(C)=O)cc1 59475073 WCVAOJSQNOVZIU-UHFFFAOYSA-N 320.374 2.847 30 40 DFEB Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 67197856 JQJVHGGFTHBEFA-CQSZACIVSA-N 322.364 2.901 30 40 DFEB C[C@@H](Oc1ccccc1Br)C(=O)N[C@H](C#N)C1CC1 95395714 FZDHLLCFXNBRSN-BXKDBHETSA-N 323.190 2.635 30 40 DFEB CCOc1ccc(Cl)cc1/C=N\N1C(=O)CSC1=S 409328459 VSKKBWCNTAELLL-NSIKDUERSA-N 314.819 2.933 30 40 DFEB Cc1ccc2c(c1)/C(=N/Nc1cccnc1)C(=O)N2C1CSC1 223722152 NZXMURBJOHPRRC-SILNSSARSA-N 324.409 2.668 30 40 DFEB C=CCOCc1nn(C)c2c1CN(Cc1cccs1)CC2 96084900 FCADGLXPNKAPOB-UHFFFAOYSA-N 303.431 2.743 30 40 DFEB COc1ccccc1[C@H](CNC(=O)c1cccc(C#N)c1)OC 96384444 LPKBKXRTHBNFPA-KRWDZBQOSA-N 310.353 2.684 30 40 DFEB N#Cc1ccc(CN2CCCN(c3ccc(C#N)cn3)CC2)cc1 40480203 SXOFEZHZVJZYHV-UHFFFAOYSA-N 317.396 2.537 30 40 DFEB N#CCCN(C[C@@H]1CCOC1)Cn1ccc(-c2ccsc2)n1 68619239 MSGWOFGUKQKMGX-AWEZNQCLSA-N 316.430 2.821 30 40 DFEB CCOC(=O)[C@H]1Cc2ccc(OC)cc2C2=CC(=O)CC[C@H]21 1622448 JOUAJBUSYADLLM-PBHICJAKSA-N 300.354 2.793 30 40 DFEB C=C1C[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1 104680450 XEWMVDIWGBDNPG-VXGBXAGGSA-N 306.159 2.905 30 40 DFEB COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(C#N)c1 3525054 MWJPSRZKBVIYJR-UHFFFAOYSA-N 309.325 2.778 30 40 DFEB C=CCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccnc1 4785853 ACWYNKZSXPIQRR-NJPLLEPOSA-N 307.444 2.635 30 40 DFEB CC(=O)Nc1ccc(SCC(=O)NC2(C#N)CCCC2)cc1 7028387 UCPKQWXWCGXGPD-UHFFFAOYSA-N 317.414 2.690 30 40 DFEB C[C@H](C(=O)Nc1ccccc1C#N)N1CCc2ccccc2C1 7378623 MAZZUGRBUFSBGZ-CQSZACIVSA-N 305.381 2.944 30 40 DFEB C#Cc1cccc(N(C)Cc2ccc(OCC(=O)NCC)cc2)c1 95940873 YXXZTHZUNQYVHQ-UHFFFAOYSA-N 322.408 2.819 30 40 DFEB CCOc1cc(CCCNc2nccnc2C#N)ccc1OC 96412907 ZPWCICFMPRYVBE-UHFFFAOYSA-N 312.373 2.800 30 40 DFEB C=CCNc1nn(-c2cccc(C(F)(F)F)c2)nc1C(=O)O 256048494 UAJCNWPCLYMKOJ-UHFFFAOYSA-N 312.251 2.582 30 40 DFEB Cc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(C[C@@H](C)CC1=O)N2 14164916 VZBRUYHJTOBBSD-ABKXIKBNSA-N 312.348 2.994 30 40 DFEB C(=N/n1cnnc1)\c1ccc(Sc2nc3ccccc3[nH]2)o1 4739768 IRKKUGPTUMTUBK-REZTVBANSA-N 310.342 2.781 30 40 DFEB N/C(=N\OC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1 102441310 KDRVGJUEPSRKHC-RAIGVLPGSA-N 317.345 2.585 30 40 DFEB CC(=O)O[C@@H]1/C=C(\C)CC[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C3(CC3)[C@H]12 103936390 QGABUGZBJHCGRG-VOZKMFQVSA-N 320.385 2.528 30 40 DFEB N#C[C@@H](C(=O)NCc1ccco1)C(=O)c1ccc(Cl)cc1 103502284 RGHPXWTUCSQANE-CYBMUJFWSA-N 302.717 2.572 30 40 DFEB COc1cccc(C(=O)N(C)C)c1OCc1ccccc1C#N 47256148 WQICMVAPLWHSME-UHFFFAOYSA-N 310.353 2.848 30 40 DFEB Cc1ccc(OCCN(C)C(=O)COc2ccccc2C#N)cc1 12754113 UIDVAGXZSWUCDI-UHFFFAOYSA-N 324.380 2.783 30 40 DFEB CN1[C@H]2CC[C@@H]1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1 8654465 JMGRVFAALAEULJ-KZQVZDKTSA-N 317.392 2.989 30 40 DFEB CCc1nc([C@@H]2CCCN2c2ncc(C#N)cc2Cl)no1 72285218 OMDANUKDQMTCEM-NSHDSACASA-N 303.753 2.894 30 40 DFEB Cc1noc(C2CCN(c3ccc([N+](=O)[O-])c(C#N)c3)CC2)n1 97144542 ZUSZTLYCUBVIFI-UHFFFAOYSA-N 313.317 2.542 30 40 DFEB Cc1nnc(NCCCN2Cc3ccccc3C2)c(C#N)c1C 95349220 BKWHBKXELXRASO-UHFFFAOYSA-N 307.401 2.783 30 40 DFEB C[C@H]1CCCCN1CCCNC(=O)Nc1ccc(C#N)cc1 24571053 XWBAVFBEXLYHFK-AWEZNQCLSA-N 300.406 2.944 30 40 DFEB C=CCn1c(C)c([C@H]2N[C@@H](C(=O)O)CS2)c2ccccc21 408810851 JWWOWBCULATBSH-DOMZBBRYSA-N 302.399 2.924 30 40 DFEB N#CC1(C#N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 218031655 IQXCEHXZYWRLHU-HZPDHXFCSA-N 308.362 2.660 30 40 DFEB N#Cc1nccnc1Nc1ccc(NC[C@H]2CCCO2)c(F)c1 96417340 DWYKZJUKDCDHKF-GFCCVEGCSA-N 313.336 2.822 30 40 DFEB CC[C@@H]1CCCCN1c1nn(-c2ccc(OC)cc2)nc1C#N 256049142 YJXAYZJUQHNMPZ-CYBMUJFWSA-N 311.389 2.916 30 40 DFEB C[C@H](OC(=O)COc1ccccc1)C(=O)Nc1cccc(C#N)c1 5458469 QRJZMRFHUMBJIS-ZDUSSCGKSA-N 324.336 2.507 30 40 DFEB Cc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1[N+](=O)[O-] 409094899 GQJNAZPKMZODES-OVCLIPMQSA-N 301.262 2.652 30 40 DFEB COc1ccc2cc([C@]3(C)NC(=O)N(CCC#N)C3=O)ccc2c1 15234723 SIUXVKAOYQBTMW-SFHVURJKSA-N 323.352 2.529 30 40 DFEB C[C@@H](NC[C@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 97034835 FZIWSUFFXOKLIY-NVXWUHKLSA-N 321.428 2.915 30 40 DFEB C#CCN(CC#C)C(=O)CCCOc1ccc(Cl)c(C)c1 89587700 BIQUBUWLZLYECL-UHFFFAOYSA-N 303.789 2.902 30 40 DFEB COc1ccccc1N1CCN(c2ccc(C)c(C#N)n2)CC1 302712585 LXIROEVDPCAIBQ-UHFFFAOYSA-N 308.385 2.597 30 40 DFEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2c(C#N)cnn21 40282886 KMYPZKKXVWWNBF-QGZVFWFLSA-N 320.352 2.785 30 40 DFEB O=C1C(=Cc2ccc(N3CCNCC3)cc2)C(=O)c2ccccc21 227149314 VXXYFXKUPSBZHS-UHFFFAOYSA-N 318.376 2.559 30 40 DFEB CCC[C@H](C)S(=O)(=O)/N=C(\O)c1ccc(-n2ccnc2)cc1 96493306 AJHDYQZQBMYRLW-LBPRGKRZSA-N 321.402 2.695 30 40 DFEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)N[C@@H](C)CC)CC2 96217899 OYBJIVZAONTVKV-YOEHRIQHSA-N 307.438 2.528 30 40 DFEB N#CCCn1ncc2c(N3CC[C@H]4CCCC[C@@H]4C3)ncnc21 97200307 CHSMGJCIERRNLS-ZIAGYGMSSA-N 310.405 2.756 30 40 DFEB CC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(C#N)c1 97371509 KBEUKMRIGGXMMQ-UHFFFAOYSA-N 318.329 2.701 30 40 DFEB COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164920 WMMWKTULSHBMIQ-BMLIUANNSA-N 324.384 2.863 30 40 DFEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2cc(C)ccc21 31811039 NIGWYANNIOEKQZ-KRWDZBQOSA-N 308.341 2.529 30 40 DFEB CC1(C)CC(=O)C(=CNc2cc([N+](=O)[O-])ccc2O)C(=O)C1 3172035 WVFKEOYEPWUOJL-UHFFFAOYSA-N 304.302 2.554 30 40 DFEB N#Cc1ccc(CNCc2ccccc2CN2CCOCC2)cc1 53132876 XPAXRMQDQMPJFX-UHFFFAOYSA-N 321.424 2.680 30 40 DFEB CN1CCC[C@@H](CNc2nccnc2C#N)[C@H]1c1ccccc1 108079699 JSCGZYBYJPYEGO-DOTOQJQBSA-N 307.401 2.843 30 40 DFEB CCCn1c(O)nnc1SCc1cn2ccccc2c1C#N 10124560 VYHMIPCJWVCEFD-UHFFFAOYSA-N 313.386 2.810 30 40 DFEB CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)CCO 2287259 HYBMZZFBUHWONT-UHFFFAOYSA-N 321.420 2.611 30 40 DFEB C[C@H](NC(=O)C[n+]1cccc(Br)c1)c1ccccc1 3301967 HFKFPIBGRHYAPC-LBPRGKRZSA-O 320.210 2.614 30 40 DFEB N#Cc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1 48279106 LYLLSQMVOJDHQJ-UHFFFAOYSA-N 302.337 2.674 30 40 DFEB C(=N/Nc1nncc2ccccc12)\c1ccc2c(c1)OCCO2 5119685 WDEUGQIBWMHLMV-VCHYOVAHSA-N 306.325 2.847 30 40 DFEB C=CCOc1ccc(CN(C)C(=O)c2ccc3[nH]nnc3c2)cc1 8424610 NNJXMJGKKXJRAB-UHFFFAOYSA-N 322.368 2.795 30 40 DFEB CC(C)Oc1cccc(C/N=C(/N)NCCc2ccccn2)c1 71847228 PLJXFGWRQQIIID-UHFFFAOYSA-N 312.417 2.516 30 40 DFEB N#CCNC(=O)Cc1csc(COc2ccc(Cl)cc2)n1 71850971 IWKRLGBJHNKYNR-UHFFFAOYSA-N 321.789 2.558 30 40 DFEB C#CCOc1ccc(CCNC(=O)CC2CCSCC2)cc1 95416849 UGMYROHUDRBUOT-UHFFFAOYSA-N 317.454 2.891 30 40 DFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc3ccccc13)[C@H]1C=C[C@H]2C1 408720173 YOWUQFGAGOCNJZ-FPHLNOBYSA-N 316.360 2.981 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 226693842 LSGLUWLJSWJOJE-NHAMYYISSA-N 314.772 2.871 30 40 DFEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC[C@@H](O)C1 96346509 UDFSQMPOKGAGID-GFCCVEGCSA-N 303.749 2.828 30 40 DFEB N#CC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 57930830 VGUAMYKSMKWQIU-UHFFFAOYSA-N 319.213 2.918 30 40 DFEB Cc1cc(C)c(C#N)c(SC[C@@H](O)COCc2ccco2)n1 32751071 OFANNVARSWFRGE-ZDUSSCGKSA-N 318.398 2.833 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 103100291 WRLLMOAUODYLER-RBSFLKMASA-N 312.369 2.866 30 40 DFEB C=CCSc1nnc(NC(=O)[C@@H]2CCOC(C)(C)C2)s1 27912381 MFBFGFZVHQIYET-SECBINFHSA-N 313.448 2.960 30 40 DFEB O=C(CON=C1CCC2(CC1)OCCO2)NC1CCCCCC1 47538902 DNNVMQZAFKKZFS-UHFFFAOYSA-N 324.421 2.515 30 40 DFEB COc1ccc(O[C@H](C)C(=O)N(C)Cc2cccc(C#N)c2)cc1 25104254 LPVAPVPLUHYFNT-CQSZACIVSA-N 324.380 2.993 30 40 DFEB COc1ccc(O)c(/C=N/N=C/c2cc(OC)ccc2O)c1 1738678 OCTHCUGGNRXFMQ-BEQMOXJMSA-N 300.314 2.568 30 40 DFEB C=CCc1ccccc1OC[C@H](S)CN1CCN(CC)CC1 22863963 XQLVRGJOSIDRFC-QGZVFWFLSA-N 320.502 2.730 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@H]1CCCC[C@H]1C 3435083 NIDZWHBRIYIDLK-OCCSQVGLSA-N 302.374 2.641 30 40 DFEB C[C@H](C[C@H](O)c1cccs1)Nc1nccc(C#N)c1[N+](=O)[O-] 95973063 QWJAXQWQYKMHNA-KOLCDFICSA-N 318.358 2.847 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)C2(C#N)C#N)cc1 218043150 CFOBCAVQQYPPIS-IRXDYDNUSA-N 322.389 2.968 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(O)/C=C/c2ccco2)s1 83150919 SMYLWNOZVRMMNB-AATRIKPKSA-N 312.372 2.712 30 40 DFEB C=CCOCc1cncc2c1CCN(C(=O)c1ccoc1C)C2 96059289 ZXXQOSPQGFPTLF-UHFFFAOYSA-N 312.369 2.884 30 40 DFEB Cc1cc(S(=O)(=O)Nc2cc(N(C)C)ccc2C#N)c(C)o1 95463581 RWZCSFBKKHDZRS-UHFFFAOYSA-N 319.386 2.635 30 40 DFEB CSc1c(C#N)c(N)nc2c(/N=N/c3ccccc3)c(N)nn12 6182755 YMGFYUIYOSQOBD-FMQUCBEESA-N 324.373 2.903 30 40 DFEB CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21 257352 QBIWXBIFXGLHSQ-CVTTXWKISA-N 307.349 2.523 30 40 DFEB biogenic Cc1ccc(N(C[C@@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1 380635 UTMULNNHXORQRG-MRXNPFEDSA-N 317.410 2.898 30 40 DFEB C[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C#N 7221234 MOSPIJBEYPZYFL-NSHDSACASA-N 309.325 2.726 30 40 DFEB N#C[C@H](C(=O)NCc1cccnc1)c1ccc2ccccc2n1 89873133 CMWJTDNJFXBCRS-HNNXBMFYSA-N 302.337 2.553 30 40 DFEB N#Cc1c[nH]c(C(=O)NCCc2csc(-c3ccccc3)n2)c1 89851354 JGYMNCYAGCARID-UHFFFAOYSA-N 322.393 2.982 30 40 DFEB N#CC1(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)CCCC1 24440381 YEBCQBNIDSPFSG-UHFFFAOYSA-N 312.373 2.993 30 40 DFEB CC/N=C1\S/C(=C/c2ccc(O)c(OC)c2)C(=O)N1CC 102944390 BUZBTKMGTPBZBQ-CKILHFAHSA-N 306.387 2.713 30 40 DFEB CCN1CC[C@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@@H](C)C1 107364651 LWACFSUHZIFVMQ-YOEHRIQHSA-N 314.433 2.947 30 40 DFEB Cc1nnc(SCC(=O)Nc2cccc(C#N)c2)n1C1CC1 7617270 LUJUELFANHHXBT-UHFFFAOYSA-N 313.386 2.524 30 40 DFEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OC 409109208 ZNZOKWRVTNHTCG-LICLKQGHSA-N 316.317 2.843 30 40 DFEB N/C(=N/C[C@@H]1CCCO1)SCc1ccc(-n2cccn2)cc1 44793062 FMRRYBWCLOYSJK-HNNXBMFYSA-N 316.430 2.599 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 169332312 AKFHCKXNAMBAKX-MGRLSVNRSA-N 319.364 2.699 30 40 DFEB C=CCCN1CCC(Oc2nccc(C(F)(F)F)n2)CC1 1888834177 XXKWSCGIBKDKTN-UHFFFAOYSA-N 301.312 2.915 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2c(OC)n(C)nc2c1 1776001915 SBJCJSAVKZYIPE-OKILXGFUSA-N 311.385 2.905 30 40 DFEB C=CCNC(=O)CSCc1nc(-c2ccc(C)cc2)no1 45821320 OFLXNQFEIVIMGO-UHFFFAOYSA-N 303.387 2.580 30 40 DFEB O=C1N[C@@H](c2ccc(F)cc2)C(C(=O)c2cccs2)=C1O 1443346 VIFVMQKEGMVZOB-LBPRGKRZSA-N 303.314 2.753 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)CCOc2ccccc2)cc1 3284440 MGFCZPHRVZRTQD-UHFFFAOYSA-N 324.336 2.509 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCCO3)c1 553209 ANWHFOMRVRAHSU-CXUHLZMHSA-N 300.270 2.822 30 40 DFEB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)c1ccc(C#N)cn1 44908357 UOOMMYTZDCZQNS-LBPRGKRZSA-N 315.398 2.554 30 40 DFEB CC(=O)c1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1 4932213 CJOVBPQZCUJHNH-GDNBJRDFSA-N 307.305 2.987 30 40 DFEB CN(C(=O)c1cc(Cl)cc([N+](=O)[O-])c1)c1ncccc1C#N 97085627 LLPPGWYWXMMFDR-UHFFFAOYSA-N 316.704 2.791 30 40 DFEB N#Cc1cccc(C(=O)NCCCSc2nccs2)c1 74136131 HUBAAVIXQXUDPJ-UHFFFAOYSA-N 303.412 2.927 30 40 DFEB Cc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(C)s1 6589554 WNIVMOFVJFNTMR-OAHLLOKOSA-N 308.403 2.576 30 40 DFEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2ccc(-n3cccc3)nc2)n1 84692614 HABQAZYOCNDZKZ-HNNXBMFYSA-N 317.352 2.769 30 40 DFEB N#Cc1ccc(C(=O)NCCc2nc3ccc(F)cc3[nH]2)cc1 76092463 UCAYZKPOYIIMRM-UHFFFAOYSA-N 308.316 2.546 30 40 DFEB CCc1n[nH]c(=S)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 5717814 FZEIVAWJDQKACZ-AWNIVKPZSA-N 311.754 2.947 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1 29273982 QFEGASXEHHJKOU-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB CCCOc1ccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1 4070653 NEUABINOTDXVKV-INIZCTEOSA-N 312.373 2.945 30 40 DFEB N#Cc1cccnc1N1CCC(=C2C(=O)Nc3ccccc32)CC1 65512865 WHLGCTQENSLABH-UHFFFAOYSA-N 316.364 2.959 30 40 DFEB N#Cc1ncn(Cc2csc(-c3ccccc3F)n2)c1C#N 97146212 ZUBSOUSFBKAKTE-UHFFFAOYSA-N 309.329 2.937 30 40 DFEB COCc1nccc([C@H]2CCCN(Cc3ccc(C#N)cc3)C2)n1 89420458 JCOCQTPXDQPQMH-KRWDZBQOSA-N 322.412 2.874 30 40 DFEB CS[C@H]1CCCC[C@H]1NS(=O)(=O)Cc1cccc(C#N)c1 96417527 DATBSZSCRDHXOC-CABCVRRESA-N 324.471 2.652 30 40 DFEB Cc1cc(/C=N\O)cc(C)c1OS(=O)(=O)c1ccccc1 256052982 PNMJIUATOJJNHH-YBEGLDIGSA-N 305.355 2.879 30 40 DFEB N#Cc1ccc(CNC[C@@H]2CN(Cc3ccccc3)CCO2)cc1 52897314 LRVCUGVYSIHTDF-HXUWFJFHSA-N 321.424 2.549 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)Cc1ccc(C#N)cc1)C2 1614934438 JZZGNABZRNMJRU-FQEVSTJZSA-N 323.440 2.744 30 40 DFEB N#Cc1ccc(N2CCC[C@H](c3nnc4n3CCCCC4)C2)nc1 22977898 IZORLQQDUXAOSP-HNNXBMFYSA-N 322.416 2.655 30 40 DFEB CCN1CCc2c(C#N)c(Cl)nc(N3CCCCC3)c2C1 20841277 XSVJINUGAXWGCI-UHFFFAOYSA-N 304.825 2.975 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(Cl)c1 105644758 OISCOFOGJPTHLH-SWBGEZJRSA-N 314.772 2.871 30 40 DFEB CCOc1ccc(C(=O)[C@H](C#N)C(=O)NC2CCCCC2)cc1 103503866 FSHGAMWEERVGJV-INIZCTEOSA-N 314.385 2.857 30 40 DFEB N/C(=N/OCC(=O)N[C@H]1CCCc2ccccc21)C1CCCC1 54211068 AEZSSZAHSBCRJH-INIZCTEOSA-N 315.417 2.659 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(F)cc1 26437385 GXVYVFVXVCHCNZ-UHFFFAOYSA-N 312.344 2.923 30 40 DFEB N#CC1(NC(=O)COC(=O)CCCc2cccs2)CCCC1 6396869 QCAHIFKEDHSTLO-UHFFFAOYSA-N 320.414 2.567 30 40 DFEB C=CCCC(=O)Nc1ccc(I)cn1 59520236 HQDLWPWZPAFMFV-UHFFFAOYSA-N 302.115 2.591 30 40 DFEB Cc1cc(C#N)ccc1S(=O)(=O)Nc1cc(CC(C)C)[nH]n1 79108504 GGCKQIDHQVWGRN-UHFFFAOYSA-N 318.402 2.589 30 40 DFEB C=CCN(C(=O)c1ccc(C)[nH]c1=O)[C@H]1CCc2ccccc21 75122111 OPNKOMCWMVQBHF-KRWDZBQOSA-N 308.381 2.999 30 40 DFEB CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OCC)cc1 36619627 BUWOIRRLQUFGOR-HNNXBMFYSA-N 303.358 2.780 30 40 DFEB C=CCN[C@@H](C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 130703219 XCNCTRSOGBECIS-AWEZNQCLSA-N 308.447 2.698 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)c2ccoc2C)cc1N(C)C 84185467 GVCMWNWBLVRGMO-UHFFFAOYSA-N 322.386 2.656 30 40 DFEB COc1ccc(OC)c(/C=N\NC(=S)NC2CCCCC2)c1 15660019 KCZJROJNKZSULH-BOPFTXTBSA-N 321.446 2.835 30 40 DFEB C=C(C)CN(CC)C(=O)c1cc(F)ccc1N1CCN(C)CC1 69666071 VLLCFUDAEFSWRL-UHFFFAOYSA-N 319.424 2.616 30 40 DFEB N#CC[C@H]1C[C@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]3C3C5[C@H]4[C@H]4O[C@@H]4[C@@H]5[C@@H]1[C@@H]32 104293294 MRCSKTQHXVZKJE-FZJQRJCGSA-N 306.409 2.837 30 40 DFEB N#Cc1ccc(CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1 23249152 XKWXJMFMSDXTNV-UHFFFAOYSA-N 316.408 2.748 30 40 DFEB CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1 44894829 HUZARSBKJIGOOX-BJMVGYQFSA-N 311.362 2.858 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1 12915955 BFFIUSFQPUPANE-UHFFFAOYSA-N 305.337 2.703 30 40 DFEB O=S(=O)(/N=C(\O)[C@@H]1CC=CCC1)c1cccc2nsnc12 48638012 KNYWMJDXNPJODC-SECBINFHSA-N 323.399 2.693 30 40 DFEB COc1ccccc1/C=N/Nc1nn2cnnc2c2ccccc12 17180346 UQBATTPEWSTBQE-VCHYOVAHSA-N 318.340 2.732 30 40 DFEB O=C1CCCC2=C1[C@H](c1c[nH]c3ccccc13)n1ncnc1N2 18195743 FWIRQDLMIJWGSI-INIZCTEOSA-N 305.341 2.781 30 40 DFEB N#Cc1ccc(NC[C@H](O)COCC2CC2)c(C(F)(F)F)c1 78839017 HSDXSQJNARNBBY-LBPRGKRZSA-N 314.307 2.776 30 40 DFEB C=C(Br)CN1CCC[C@H](CNC(=O)C(C)(C)C)C1 71903254 KQUBJYSXLHXDEN-GFCCVEGCSA-N 317.271 2.769 30 40 DFEB CC(C)OCCN1CCC(Nc2ccc(C#N)cc2F)CC1 78988857 GPQUPBQLOLMDKX-UHFFFAOYSA-N 305.397 2.999 30 40 DFEB Cn1cc(C#N)cc1C(=O)Nc1ccc(-c2ccccn2)cn1 95447572 KREAIFMFGOEUOY-UHFFFAOYSA-N 303.325 2.606 30 40 DFEB CCOC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCC1 225829236 GYGKBDYKRRUCNR-UHFFFAOYSA-N 316.357 2.771 30 40 DFEB C#CCCCCC(=O)N1CCN(Cc2ccc(Cl)cn2)CC1 97372541 XCOMVDXRMWZNDZ-UHFFFAOYSA-N 319.836 2.573 30 40 DFEB CCN1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 5182217 RKLLQLQRLGYKFA-CMDGGOBGSA-N 308.385 2.859 30 40 DFEB COc1ccc(OC)c2c1CN(Cc1cccc(C#N)c1)C[C@@H]2O 53147235 AWUIGCBQRSOPKH-INIZCTEOSA-N 324.380 2.625 30 40 DFEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N[C@H](C)C(C)C)cc1 22323080 LNSRVULGUAMQRC-UNDKWDADSA-N 319.405 2.546 30 40 DFEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3cccc(C)n3)C2)C1 107228935 PMRPRJSQMBDGMP-QZTJIDSGSA-N 302.418 2.716 30 40 DFEB Cc1cc(N2CCCN(C)CC2)n2c(nc3ccccc32)c1C#N 24986919 QWUOJUGIWYTFDT-UHFFFAOYSA-N 319.412 2.810 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)c1ccc(COc2ccccc2C#N)o1 58248206 LTTQZNGKGQBIDC-ZDUSSCGKSA-N 323.352 2.962 30 40 DFEB C=C(C)CNC(=S)NCc1ccc(-n2ccnc2C)c(F)c1 63176460 MHKBMSUAHPQRTP-UHFFFAOYSA-N 318.421 2.860 30 40 DFEB C[C@@H]1C(=O)N(Cc2cccc(C#N)c2)C(=O)N1c1ccccc1 14171661 DOEOLFCASGBNJQ-CYBMUJFWSA-N 305.337 2.916 30 40 DFEB CCc1cccc2c(/C=N/N3C(=O)CSC3=S)c[nH]c12 409340239 SRQOXTBNLOUGNK-FRKPEAEDSA-N 303.412 2.925 30 40 DFEB CC1CCN(c2ccc(C(=O)NC3(C#N)CCCC3)cn2)CC1 96403579 GCSXXLQEYBPQHK-UHFFFAOYSA-N 312.417 2.884 30 40 DFEB CCOCCC/N=C(/NCc1csc(C)n1)N[C@H](C)CC 71804075 APSGCZCFGKWBFB-GFCCVEGCSA-N 312.483 2.712 30 40 DFEB CN(CCOc1ccccc1Cl)C(=O)c1cc(C#N)c[nH]1 95406885 PVSFUPQBDYMBQX-UHFFFAOYSA-N 303.749 2.691 30 40 DFEB C=C(Br)CNC(C)(C)C(=O)NCC1CCCC1 95981801 GTRHWPZIKJTETA-UHFFFAOYSA-N 303.244 2.570 30 40 DFEB C=CCN1CC[C@]2(CCCN(Cc3ccc(OC)cc3)C2)C1=O 96224162 OXFZKFFVCCXFGC-IBGZPJMESA-N 314.429 2.696 30 40 DFEB C[C@@H](O)CC[C@](CC#N)(c1ccc(Cl)cc1)n1cncn1 95869825 MORMJKWAZZZZLF-DOMZBBRYSA-N 304.781 2.750 30 40 DFEB Cc1ccc(/C=N\Nc2cnnc(O)c2Br)cc1 31858802 RFOBODQSKRZACI-NSIKDUERSA-N 307.151 2.699 30 40 DFEB CCN(CC)C(=O)[C@@H](C#N)C(=O)/C=C(\C)c1ccc(F)cc1 103682109 FQSLJYFXWFWJTA-PABFRNLHSA-N 302.349 2.806 30 40 DFEB COc1ccc(C(=O)/C=C(\N)C(Cl)(Cl)Cl)c(O)c1 6621609 FHQBXNNOHMHTAB-YHYXMXQVSA-N 310.564 2.796 30 40 DFEB C[C@H]1CCCC[C@H]1NCC(=O)N(C)Cc1cc(C#N)ccc1F 97096394 OVCPNVNXXJFBIZ-SUMWQHHRSA-N 317.408 2.824 30 40 DFEB N#CCN(CC#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl 89768367 XHCYFHYVRJTEPD-NEPJUHHUSA-N 308.168 2.973 30 40 DFEB Cc1nn(C2CCOCC2)cc1NC(=O)c1cc(C#N)oc1C 1548789253 HXSUDWUPBBVYJQ-UHFFFAOYSA-N 314.345 2.568 30 40 DFEB COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1O 85616556 KFEMFCMBGOWSRW-CPNJWEJPSA-N 312.369 2.988 30 40 DFEB CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)Cc1ccn(C(C)C)n1 83769347 MTZIGIVRUFLCMA-GFCCVEGCSA-N 315.439 2.727 30 40 DFEB CC(C)(C)OC(=O)CCC(=O)N[C@@H](C#N)c1ccc(F)cc1 225496267 HRLIHSIFMJGCKI-ZDUSSCGKSA-N 306.337 2.628 30 40 DFEB COCc1ccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)cc1 41509602 TWMFNLGUEZKKQV-OAHLLOKOSA-N 324.384 2.641 30 40 DFEB COCCOc1cccc(/C=C2\CCc3c(cnn3C)C2=O)c1 53107638 AULGJPBCJLBDRY-GXDHUFHOSA-N 312.369 2.658 30 40 DFEB CC(C)(C#N)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1 42127732 DBLJMCQYXQIGRF-UHFFFAOYSA-N 305.809 2.534 30 40 DFEB Cc1cccc(OCCN2C(=O)/C(=N\O)c3cccc(C)c32)c1 101101753 BGUMSKXCACYFEX-MNDPQUGUSA-N 310.353 2.907 30 40 DFEB CCOc1cccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)c1 10339498 DLEHIFQYWUMPEI-APPDUMDISA-N 324.384 2.945 30 40 DFEB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(C#N)cc1 7645235 LQZJGBCHUNDMPQ-UHFFFAOYSA-N 322.364 2.992 30 40 DFEB N#Cc1c(F)cccc1OC[C@@H](O)COCc1ccccc1F 95439075 UAAPVXXKXMWZCW-ZDUSSCGKSA-N 319.307 2.793 30 40 DFEB COc1ccc(NC(=O)[C@@H](C#N)Cc2c[nH]c3ncccc23)cc1 61718586 JDMKNQUIWVYMBG-GFCCVEGCSA-N 320.352 2.892 30 40 DFEB N#C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)CCO1 78912032 GLPSJEQYMUINDK-HZSPNIEDSA-N 324.302 2.560 30 40 DFEB Cc1ccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)cc1 225880562 DQYBFAUAHURCMN-UHFFFAOYSA-N 307.357 2.825 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)c1c[nH]nc1-c1ccc(OC)cc1 96427145 VPYXOPHGZWXUNS-LBPRGKRZSA-N 312.373 2.707 30 40 DFEB O=C(/C=C\N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(F)cc1 16478681 YMQPPHFURZMQQE-SNGWPZLWSA-N 313.328 2.808 30 40 DFEB COc1ccc(/C=C\C(=O)c2ccccc(=O)c2O)cc1OC 5518698 AHRWGLYIEPGSTD-CLFYSBASSA-N 312.321 2.666 30 40 DFEB C=C(C)C(=O)N1C[C@H]2CCN(Cc3csc(C)n3)CC[C@H]2C1 2056223346 GYGQLXLDFFENIX-GASCZTMLSA-N 319.474 2.698 30 40 DFEB C=CCc1cc(CNC(=O)c2ccco2)cc(OC)c1OC 50527632 JTHALDLCRPKTFO-UHFFFAOYSA-N 301.342 2.955 30 40 DFEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 3814366 YQDZGFAYWGWSJK-SLMGBJJTSA-N 304.430 2.850 30 40 DFEB endogenous,in-man Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(C#N)cc2)CC1=O 21347438 AAAMIFHLTWHYPA-OAHLLOKOSA-N 319.364 2.858 30 40 DFEB Cc1c(NCCCOc2ccc(C#N)cc2)cccc1C(N)=O 55839057 XDNYJHMXSPDUQD-UHFFFAOYSA-N 309.369 2.847 30 40 DFEB O=C1N/C(=N\N=C\c2ccccc2O)S/C1=C\c1ccccc1 59488907 COZGVKSSVJSRTP-ODXRKRKHSA-N 323.377 2.986 30 40 DFEB CNC(=O)c1ccc(Oc2ccc(C#N)cc2C)c([N+](=O)[O-])c1 58264248 QHSDUAZLXUKDPV-UHFFFAOYSA-N 311.297 2.927 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)OCc1ccccc1C#N 7415034 CDQGMOMXXSAIOQ-ZDUSSCGKSA-N 306.321 2.941 30 40 DFEB CCN(CC)C(=O)CSc1nnc(S[C@H](C)C#N)s1 7777270 HGGQRZKFSQDERT-MRVPVSSYSA-N 316.477 2.503 30 40 DFEB O=[N+]([O-])c1cccnc1N/N=C/c1cccn1-c1ccc(O)cc1 409097367 MHGMNWSWBKCHKT-WOJGMQOQSA-N 323.312 2.932 30 40 DFEB CC(C)n1cncc1CN1CCC[C@]2(CCCCO2)[C@H]1C#N 521396121 UXHIMWPQXHTPLI-IAGOWNOFSA-N 302.422 2.891 30 40 DFEB COc1ccc(C(=O)/C=C/NCc2ccc3c(c2)OCO3)cc1 33793285 GNGRXGHQNFTWPV-CMDGGOBGSA-N 311.337 2.910 30 40 DFEB CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H](N)Cc3ccc(O)cc3)O[C@@H]1C2 265540737 QMNDMTMMDXIXRN-IJCAJFLPSA-N 315.222 2.530 30 40 DFEB C/C(=N\N=C1\NC(=O)CS1)c1ccc2c3c(cccc13)CC2 5005362 XLOVDUHMSHDMFA-VXLYETTFSA-N 309.394 2.881 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2)c([N+](=O)[O-])c1 5428541 NFICGVFXASYDJR-RIYZIHGNSA-N 302.246 2.655 30 40 DFEB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C#N 35380054 SGMNUUYNNNVHNZ-JTQLQIEISA-N 310.195 2.540 30 40 DFEB CCCOc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1 4070652 NEUABINOTDXVKV-MRXNPFEDSA-N 312.373 2.945 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 973984 WUDVJGGATKWBGB-GHXNOFRVSA-N 305.380 2.803 30 40 DFEB C[C@@H](/N=C(/NCC1CC1)NC[C@@H]1CCCO1)c1cccs1 75611759 HCXVHXLJFWTZGH-OCCSQVGLSA-N 307.463 2.933 30 40 DFEB N#Cc1ccc(CNC(=O)NCCc2ccc([N+](=O)[O-])cc2)cc1 54647360 XVZNKOOWISUDAK-UHFFFAOYSA-N 324.340 2.508 30 40 DFEB C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 2339084 BKHLWOCEYFKOSA-CYBMUJFWSA-N 322.368 2.566 30 40 DFEB N#Cc1ccccc1OCC(=O)NCCSc1ccccc1 5281661 UMVJTKQAGAITBX-UHFFFAOYSA-N 312.394 2.846 30 40 DFEB C#CC(CC)(CC)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] 7982622 KKCQRWTYDCXVLE-UHFFFAOYSA-N 320.345 2.534 30 40 DFEB N#Cc1cccc(CS(=O)(=O)N2CC3(CC3)c3ccccc32)c1 71916261 SDLLHFWUVYAISF-UHFFFAOYSA-N 324.405 2.940 30 40 DFEB COc1ccc(/N=C(/N)NCc2ccc(SC)cc2)cn1 72272522 GMKZBGPBYJVUNC-UHFFFAOYSA-N 302.403 2.548 30 40 DFEB N#Cc1cc(NC(=O)[C@@H]2CCCO2)ccc1OC(F)(F)F 282304464 ZIPJEMIJXOYNMI-NSHDSACASA-N 300.236 2.574 30 40 DFEB Cc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2 19959718 BUADBQCKIXKPQU-FVMDXXJSSA-N 310.357 2.560 30 40 DFEB O=C1N[C@@H](c2ccccc2F)C(C(=O)c2cccs2)=C1O 4901773 MSYRPMQDWKLQOZ-LBPRGKRZSA-N 303.314 2.753 30 40 DFEB CC(=N\CCO)/C(=N\Nc1ccccc1)C(=O)c1ccccc1 27137062 LUYFDRXFXUQJCA-VWMFOTTQSA-N 309.369 2.791 30 40 DFEB C#CCN1CCC(C(=O)N[C@@H](c2ccccc2)C(F)(F)F)CC1 58290644 KMGMXSFSUYYXRW-HNNXBMFYSA-N 324.346 2.751 30 40 DFEB N#CCSCCCN1CCC[C@@H](C(=O)N2CCCCCC2)C1 95405397 YIRVCGGDEZTNOG-MRXNPFEDSA-N 323.506 2.748 30 40 DFEB Cc1cc(C)n(-c2cncc(NCc3ccc(C#N)cc3)n2)n1 78979707 BKNHGIDQSNODJK-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB Cc1nc(I)c(C#N)cc1Br 238540631 XXCZYMQAVWXMBA-UHFFFAOYSA-N 322.931 2.629 30 40 DFEB N#C[C@@H](C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cn1 97098255 RWNSNTJDYPXECJ-CQSZACIVSA-N 310.332 2.706 30 40 DFEB O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccc(OC(F)F)cc2)N1 5257596 SDWXJVAZKRQTAY-CYBMUJFWSA-N 308.284 2.649 30 40 DFEB CC/N=C1\S/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1CC 4291604 RWARGZJESBVWHC-UXIXBDGISA-N 305.359 2.907 30 40 DFEB CN1N=C(/C(O)=N/c2nnc(C3CCCCC3)s2)CCC1=O 29185783 MUIYTYCFJTYGQV-UHFFFAOYSA-N 321.406 2.782 30 40 DFEB CCCCCCCCCN(C)Cc1nc2c(cnn2C)c(=O)[nH]1 103008380 OJGHPQVHOLDEFM-UHFFFAOYSA-N 319.453 2.839 30 40 DFEB CCc1[nH]c(C(=O)Nc2cccc(C#N)c2)c(C)c1C(=O)OC 9255839 IJMPBZKMGBEBQY-UHFFFAOYSA-N 311.341 2.796 30 40 DFEB N#C[C@H](NC(=O)c1ccc2ccc(Cl)cc2n1)[C@@H]1CCOC1 84189113 JRHQLQNUSACMDI-ABAIWWIYSA-N 315.760 2.547 30 40 DFEB N#Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)c(F)c1 95424559 UVJGOPTVKMBVII-UHFFFAOYSA-N 317.364 2.552 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CNC1(c2nccs2)CCCC1 78970503 LYKQPCWRRKNABK-OAHLLOKOSA-N 320.462 2.556 30 40 DFEB C=CCSCC(=O)Nc1ccc(-c2nnc3n2CCC3)cc1 78971326 QTRDJJKYJYJCJF-UHFFFAOYSA-N 314.414 2.749 30 40 DFEB CC(C)N(C(=O)CO/N=C(\N)c1cccs1)c1ccccc1 39992600 QJLBNJGZTABFTD-UHFFFAOYSA-N 317.414 2.827 30 40 DFEB N/C(=N\Cc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cn1 225233602 VDGXAINDVLAWOO-UHFFFAOYSA-N 305.725 2.570 30 40 DFEB Cc1ccn(CC(=O)c2cccc(C(F)(F)F)c2)c(=O)c1C#N 97094690 UAMGSNZTCINPHQ-UHFFFAOYSA-N 320.270 2.930 30 40 DFEB N#Cc1ccc(N2CCN(Cc3ccccn3)CC2)cc1Cl 96453271 LITAMSQLNQVSEY-UHFFFAOYSA-N 312.804 2.929 30 40 DFEB CC1(CC(F)(F)F)CN(S(=O)(=O)CC2(C#N)CCCC2)C1 333090714 OEFKJDPGPLWALF-UHFFFAOYSA-N 324.368 2.674 30 40 DFEB CC1(C)OB(c2cccc(F)c2Br)OC1(C)C 694975706 DGWCKYQMEKAXPA-UHFFFAOYSA-N 300.964 2.887 30 40 DFEB C#Cc1cccc(NCc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 13086665 YGQTZHNQGWRNKT-UHFFFAOYSA-N 318.332 2.850 30 40 DFEB N#CCc1ccc(NC(=O)COC2Cc3ccccc3C2)cc1 17031317 YQIQEIWSKFTXAT-UHFFFAOYSA-N 306.365 2.875 30 40 DFEB Oc1ccccc1/C=N\NC(=S)Nc1ccc2c[nH]nc2c1 56678513 JPCWNKAZRZJWOG-MFOYZWKCSA-N 311.370 2.589 30 40 DFEB N#CC1(NC(=O)CN2CCc3ccccc3C2)CCCCCC1 22841385 YNAMHNHHTCAMGO-UHFFFAOYSA-N 311.429 2.777 30 40 DFEB Oc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c(O)c1 51376734 MVSQTHLGAZOAJC-SXGWCWSVSA-N 312.354 2.901 30 40 DFEB CN(C[C@H]1COc2ccccc2O1)c1snc(Cl)c1C#N 47405313 BCLDGYHBMVLOHO-VIFPVBQESA-N 321.789 2.944 30 40 DFEB N#Cc1cccc(CN(C[C@@H]2CCCO2)C[C@H]2CCCO2)c1 47774870 CZYWILRSUADAOU-HDICACEKSA-N 300.402 2.718 30 40 DFEB CC(=O)N1CCN(Cc2ccc(-c3ccccc3C#N)cc2)CC1 12747623 ZLNHQGKFMJWHTO-UHFFFAOYSA-N 319.408 2.889 30 40 DFEB Cc1c(C(=O)N[C@H](C)CC#N)cnn1-c1cccc(Cl)c1 69841805 NFQKLTYYYMXKNT-SNVBAGLBSA-N 302.765 2.866 30 40 DFEB COC(=O)c1cc(/N=C\c2ccccc2O)cc(C(=O)OC)c1 5287605 LOZQXOFTASEBSI-ZDLGFXPLSA-N 313.309 2.716 30 40 DFEB N#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 5725590 NJMKBXYBPXZXPL-QWRGUYRKSA-N 318.398 2.938 30 40 DFEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2cc(C)on2)n1 7188157 ZQKPQBWANNTKIT-NSHDSACASA-N 316.386 2.986 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)[C@@H](C)N1CCCCCC1 96427203 IETVSVJQLYNXKJ-GDBMZVCRSA-N 315.417 2.641 30 40 DFEB C#CCOc1ccc(NC(=O)N(C)[C@@H]2CCN(C)[C@@H](C)C2)cc1 96434749 IKTLSZDSUUJPLZ-GOEBONIOSA-N 315.417 2.645 30 40 DFEB CC(C)COC[C@H](C)NC(=O)NCc1cc(C#N)ccc1F 78941025 ZZBZLXOIXAIZBC-LBPRGKRZSA-N 307.369 2.558 30 40 DFEB CC(C)c1nnc(CO/N=C/C(=O)Nc2ccc(F)cc2F)o1 84631267 LNAWWWAQBPOJNU-UBKPWBPPSA-N 324.287 2.612 30 40 DFEB O/C(=N\c1nc2ncccn2n1)[C@@H]1SCCc2ccccc21 74723617 SYWZZOHJSVEDKX-GFCCVEGCSA-N 311.370 2.743 30 40 DFEB COc1ccc(Nc2ncccc2C#N)cc1N1CCCC1=O 75094327 XYULAINEOUAHGC-UHFFFAOYSA-N 308.341 2.832 30 40 DFEB N#Cc1ccc(O)c(NC(=O)c2cccc(-n3cccn3)c2)c1 75093054 AWDWROUCDZYGFJ-UHFFFAOYSA-N 304.309 2.702 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)c(F)c1 409211895 PBRSYRGFIXZORL-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB N#Cc1ccc(N[C@H]2CCN(C(=O)CCc3ccccc3)C2)cn1 195538070 ISPKCTTUWIQUAM-SFHVURJKSA-N 320.396 2.599 30 40 DFEB CCCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N 225832455 FJYWPGBZXWVSIX-UHFFFAOYSA-N 300.362 2.725 30 40 DFEB COc1ccc([C@H](O)CNc2snc(Cl)c2C#N)cc1 48559093 KZJOGZCKHUXRGU-LLVKDONJSA-N 309.778 2.822 30 40 DFEB [N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 16958871 NRKBNUPCFKRPMR-UHFFFAOYSA-N 305.297 2.930 30 40 DFEB CC1(C)C/C(=N/O)[C@@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 100097932 RPUNRBFUGUBOBN-RAKLLCQZSA-N 321.377 2.625 30 40 DFEB CC/N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccc(Cl)cc1 27460215 YNZCXRNZEXCJEH-QMLLPTRZSA-N 312.778 2.639 30 40 DFEB C=CCNC(=O)[C@@H](C)SCc1nc(-c2ccccc2C)no1 45025205 SVXZWTVUAKEHMN-GFCCVEGCSA-N 317.414 2.969 30 40 DFEB COc1ccc(OC)c([C@H](O)CNc2ccc(C#N)cc2F)c1 58416978 QXBRLQDNMCOWFE-MRXNPFEDSA-N 316.332 2.860 30 40 DFEB Cc1nnc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)s1 7193010 YMBKEJBSROXGGO-SECBINFHSA-N 310.448 2.670 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)c1cc(F)ccc1F 68357342 UOBSRCZPFBFFNQ-CQSZACIVSA-N 302.280 2.968 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1ccncc1)C2 96056896 LXJBNZITCVKFIJ-QZTJIDSGSA-N 302.418 2.655 30 40 DFEB C/C(Nc1ccccc1)=C1/C(=O)N[C@@H](Cc2cccc(F)c2)C1=O 5498551 ITILLAMCYIIFSI-BQGMYUGNSA-N 324.355 2.822 30 40 DFEB CC(=O)c1ccc(OCC(=O)N(C)C2(C#N)CCCCC2)cc1 7164377 HJACZKJIRIVUES-UHFFFAOYSA-N 314.385 2.953 30 40 DFEB N#Cc1ccc(CN2C[C@H]3CN(c4ncccc4F)C[C@@H]3C2)cc1 2086861428 NJKYIJNIKQHHTN-IRXDYDNUSA-N 322.387 2.661 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C#N)cc1 100005564 LZOBSXUXVXYMGO-CAPFRKAQSA-N 303.325 2.749 30 40 DFEB COc1cc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC 6545708 ROZATVOMAWFQJP-CAOOACKPSA-N 316.317 2.761 30 40 DFEB COC(=O)/C(=C/c1cc(C)n(CC(F)(F)F)c1C)C(C)=O 3192995 BRQNPCMYVMEMJG-WUXMJOGZSA-N 303.280 2.813 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)NC2CCCCCCC2)cc1 3233085 FWZRFFXMKDPBMG-UHFFFAOYSA-N 314.385 2.944 30 40 DFEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCCN 3318481 MBJPNNKRMSHJDE-UHFFFAOYSA-N 324.837 2.747 30 40 DFEB CCC[C@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 58431243 JULOLUBUVPBVKR-HNNXBMFYSA-N 314.433 2.818 30 40 DFEB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 11267170 PYDOOXANNOCUBU-IBGZPJMESA-N 319.364 2.916 30 40 DFEB CC(=O)c1ccccc1NS(=O)(=O)c1ccc(C#N)cc1 7505232 UJPYEPMZISRJDQ-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB N#CCN(C1CCCC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1 97002439 SBDCOWAXLDDISI-UHFFFAOYSA-N 323.805 2.669 30 40 DFEB N#Cc1cnc2c(Cl)cccc2c1N1CC[C@H](c2nc[nH]n2)C1 583081853 ZQUITRNREVFMSE-JTQLQIEISA-N 324.775 2.872 30 40 DFEB C[C@H](CC#N)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1 52110099 OCDGMXSLNIUPMP-LLVKDONJSA-N 309.772 2.539 30 40 DFEB C=CCn1nnnc1NCc1cc(Cl)c(OCC)c(OC)c1 7601921 XWGZVSWUMPLRAM-UHFFFAOYSA-N 323.784 2.532 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1 3263471 FYKSSXQZFBWFOE-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB C#CC[C@H](NC(=O)c1ccc(-c2cccc(C(C)C)c2)o1)C(N)=O 95988963 CLIDEJUIYHPYFI-HNNXBMFYSA-N 324.380 2.677 30 40 DFEB CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 408567364 MCCWQIWWQJBWNO-UQPDMNEYSA-N 324.380 2.616 30 40 DFEB N#Cc1cccc(CN2CCc3ncnc(C4CC4)c3CC2)c1 96255083 CQNQWEZXFMOWFL-UHFFFAOYSA-N 304.397 2.826 30 40 DFEB O=S(=O)(Cc1ccon1)/N=C(\O)CCCc1cccs1 96446463 JMUWMWNYTCITEY-UHFFFAOYSA-N 314.388 2.545 30 40 DFEB O=C1CCCc2cc(C3=NN/C(=N\C4CC4)SC3)ccc2N1 30446772 FEQMOPFMQWHWHJ-UHFFFAOYSA-N 314.414 2.520 30 40 DFEB Cc1cnc(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)s1 4129587 SPSANZVRQWIPCV-UHFFFAOYSA-O 324.429 2.969 30 40 DFEB COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C#N)cc1 9512478 XMZSIVMPEMQHTN-ZHACJKMWSA-N 306.321 2.997 30 40 DFEB CCCCCCN/C(C)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100172146 IRGJXWGMYYFBKG-ZQHYZAEZSA-N 323.433 2.788 30 40 DFEB N#Cc1c(Cl)nsc1NCc1ccc(-n2cccn2)nc1 44975188 NOPXLJSPMSJMAH-UHFFFAOYSA-N 316.777 2.861 30 40 DFEB C[C@]1(/C(O)=N/S(=O)(=O)c2ccccc2)CC1(Cl)Cl 48403761 SHCAREPLLBQQJM-SNVBAGLBSA-N 308.186 2.916 30 40 DFEB N#C[C@H](NC(=O)c1nn(-c2ccccc2F)c2c1CCC2)C1CC1 69894263 QTFRMYHGQLBLTC-AWEZNQCLSA-N 324.359 2.532 30 40 DFEB CCOC(=O)N1CCC(=NNc2nc3ccccc3[nH]2)CC1 4864202 CSZNGLXYYDEGGM-UHFFFAOYSA-N 301.350 2.583 30 40 DFEB C[C@@H](C(=O)Nc1ccccc1C#N)N1CCc2ccccc2C1 7378620 MAZZUGRBUFSBGZ-AWEZNQCLSA-N 305.381 2.944 30 40 DFEB COc1ccc(-c2c3sc(=O)nc-3sc(N)c2C#N)cc1 96319013 FCPTVKDPRIPNEJ-UHFFFAOYSA-N 315.379 2.799 30 40 DFEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)c1ccoc1)[C@H]2CC 96052461 DDWUEEGYETVRCS-YJBOKZPZSA-N 316.401 2.841 30 40 DFEB C[C@@H]1CCOCCN1Cc1ccc(C#N)cc1Br 97233214 BISBGIACTHLQGP-LLVKDONJSA-N 309.207 2.932 30 40 DFEB O=C1C=Cc2ccccc2/C1=N/Nc1ccc2c(c1)OCCO2 12625362 RKZNFBFBUXZMTG-ZZEZOPTASA-N 306.321 2.870 30 40 DFEB COc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1OC 17723056 SVEZBECVWLMTGK-RAXLEYEMSA-N 309.321 2.922 30 40 DFEB biogenic,in-vitro O=C(/C=C/c1ccccc1F)CN1C(=O)c2ccccc2C1=O 3313896 BMPIWJRAEIQTMS-MDZDMXLPSA-N 309.296 2.704 30 40 DFEB Cc1cc(C)c(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)n1 14202312 ODIDKTVRCGDCJL-UHFFFAOYSA-N 320.396 2.533 30 40 DFEB C/N=C(/NCCc1ccccn1)NC[C@H](C)Cc1cccs1 80646521 MYLIVCCLNLTXNW-CQSZACIVSA-N 316.474 2.729 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c3ccccc23)C1=O 409124152 HAHJLRXRKQDBQV-RVDMUPIBSA-N 308.337 2.927 30 40 DFEB C=C(C)CN(CC)C(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC 83752913 YBRGPNZVTQPNHA-LAPQFRIASA-N 300.468 2.674 30 40 DFEB C#C[C@H]1CCCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)C1 521396742 HUWQAQLKULILPN-ZDUSSCGKSA-N 322.412 2.640 30 40 DFEB Cc1nc2ccc(N=C(O)N3CCC(C(F)F)CC3)cn2n1 329771091 GPUOWDNHYMESTE-UHFFFAOYSA-N 309.320 2.560 30 40 DFEB Oc1ccccc1/C=N\NC(=S)N[C@H]1CCc2ccccc21 5030395 IRDJTJSJVKIYOP-GZQZNAIASA-N 311.410 2.878 30 40 DFEB CN(CCC#N)c1ccc(/C=C2/SC(=S)NC2=O)cc1 5849794 GXPVEIYAGUQFEM-FMIVXFBMSA-N 303.412 2.525 30 40 DFEB N/C(=N\O)C1(NC(=O)c2ccc(Cl)cc2)CCCCCC1 12357191 ARZSTOMYNLXBSB-UHFFFAOYSA-N 309.797 2.909 30 40 DFEB Cc1ccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)co2)cc1 31756668 BPMJNDBVHKIUSZ-UHFFFAOYSA-N 320.352 2.744 30 40 DFEB C[C@@H](OC(=O)c1ccoc1)C(=O)Nc1ccc(C#N)c(Cl)c1 16159124 ATRHCFLTAOGXDM-SECBINFHSA-N 318.716 2.989 30 40 DFEB CC(C)(C)OC(=O)N1CCC(Oc2cc(C#N)ccn2)CC1 29753755 CAPIEMKXUGRYDW-UHFFFAOYSA-N 303.362 2.732 30 40 DFEB in-vitro O=C1C[N+]2(CC(=O)C34CC5CC(CC(C5)C3)C4)CCC1CC2 4476381 NBJUNMIXXQDUQZ-UHFFFAOYSA-N 302.438 2.581 30 40 DFEB COc1ccc2c(c1)O/C(=C/c1cnc3ccc(C#N)cn13)C2=O 104257438 DBWNFNPVYRZCSZ-OMCISZLKSA-N 317.304 2.831 30 40 DFEB CN1C(=O)N(C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O 3195097 TYKZAXCKZQTKNX-HNNXBMFYSA-N 315.329 2.640 30 40 DFEB CCN(CC(=O)NCCC#N)Cc1ccc(Cl)c(Cl)c1 48611031 YGVCKMBEVILMRG-UHFFFAOYSA-N 314.216 2.845 30 40 DFEB N#Cc1cc(F)ccc1Cn1cc(Br)ccc1=O 69539031 JVDLJPJGRMVNSD-UHFFFAOYSA-N 307.122 2.670 30 40 DFEB N/C(=N/OCc1noc(-c2ccccc2)n1)c1ccsc1 69816326 KKKMXKBZQDKUNI-UHFFFAOYSA-N 300.343 2.635 30 40 DFEB N#C[C@@H](NC(=O)Cc1cccc(O)c1)c1ccc(F)cc1F 96003815 GBTNZLLMHZKXLW-OAHLLOKOSA-N 302.280 2.594 30 40 DFEB C=CCO[C@@H](C)C(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1 72288004 JDPPXXDYVZJHNJ-ZANVPECISA-N 318.200 2.734 30 40 DFEB C[C@@]1(c2ccccc2)NC(=O)N(Cc2cc(C#N)ccc2F)C1=O 9498255 CNEVPCVYYXREQW-SFHVURJKSA-N 323.327 2.665 30 40 DFEB CCOC(=O)N[C@H]1CCCN(c2c(F)cc(C#N)cc2F)C1 84794386 XAAXQDXFVJEHPZ-NSHDSACASA-N 309.316 2.551 30 40 DFEB N#Cc1cc([N+](=O)[O-])cnc1NCCCSc1nccs1 79311283 KMRCCDZGGKBBEJ-UHFFFAOYSA-N 321.387 2.912 30 40 DFEB CCOc1ccc(N(CCC#N)C(=O)Cc2cccnc2)cc1 96410112 HKJFSKUNGBEOSZ-UHFFFAOYSA-N 309.369 2.970 30 40 DFEB C=CCNC(=S)Nc1ccc(C)c(NC(=S)NCC=C)c1 5553513 LJGSWUZYHQJHIW-UHFFFAOYSA-N 320.487 2.940 30 40 DFEB C=CCNC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N 12533272 GVKIMQZWTDSXCF-UHFFFAOYSA-N 315.320 2.675 30 40 DFEB N#Cc1ccsc1NC(=O)CN1CCc2sccc2C1 57452073 XJIGVAVOAOHTJH-UHFFFAOYSA-N 303.412 2.678 30 40 DFEB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(C#N)cc1 3225092 AOCDTAKVIMZSGZ-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB Cc1cc(C)n(C[C@@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)n1 70014243 GKORVUZHLYMQNV-SFHVURJKSA-N 322.412 2.605 30 40 DFEB CC(C)S(=O)(=O)/N=C(\O)c1ccc(F)c(Br)c1 76090162 PZEODBMLIDGLDM-UHFFFAOYSA-N 324.171 2.631 30 40 DFEB N#C[C@@H]1C(=S)N[C@]2(C(=O)Nc3ccccc32)C2=C1CCCC2 3852177 VUVKZDBJXNEBRR-APPDUMDISA-N 309.394 2.775 30 40 DFEB biogenic C[C@](O)(C#C[C@](O)(c1ccccc1)C(F)(F)F)C(F)(F)F 71791851 CVXQUYAMFLGBFJ-QWRGUYRKSA-N 312.209 2.753 30 40 DFEB C=CCO[C@@H](C)C(=O)N1CCC[C@@H](C(=O)c2ccc(F)cc2)C1 96414607 FXDYNMVVEZZXNU-DZGCQCFKSA-N 319.376 2.838 30 40 DFEB CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)c(C)c2)=[N+]1[O-] 7813382 HNOIJYHGCMSIKZ-OAHLLOKOSA-N 310.781 2.736 30 40 DFEB C/C(Nc1ccccc1)=C1\C(=O)N[C@H](Cc2cccc(F)c2)C1=O 104184533 ITILLAMCYIIFSI-QRYYFKOISA-N 324.355 2.822 30 40 DFEB COC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 59426302 AJPDUUFIRLSARN-CXUHLZMHSA-N 300.270 2.838 30 40 DFEB Cc1nnc(NCc2cnn(-c3ccccc3)c2)c(C#N)c1C 24055833 MEWYROCLTJSPSW-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB Cc1cccc[n+]1CC(=O)N1CCC(Cc2ccccc2)CC1 7712605 MGOFXXNJVFQADV-UHFFFAOYSA-N 309.433 2.764 30 40 DFEB COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 4024354 KHVPYAVJPGUANF-INIZCTEOSA-N 303.333 2.823 30 40 DFEB Cn1nc(-c2ccc3c(c2)OCO3)c2c1CC(C)(C)C/C2=N/O 5190996 ZCYJTLOSIMRJMR-ODLFYWEKSA-N 313.357 2.967 30 40 DFEB C=CCO[C@H](C)C(=O)N1CCC[C@@H](C(=O)c2ccc(F)cc2)C1 96414608 FXDYNMVVEZZXNU-UKRRQHHQSA-N 319.376 2.838 30 40 DFEB N#Cc1cc(N2CCC[C@H](N3CCCC3)C2)ccc1[N+](=O)[O-] 97379705 YZFMSRHJYYUXLU-HNNXBMFYSA-N 300.362 2.531 30 40 DFEB O=C1CS/C(=N\N=C\c2ccccc2)N1c1ccc(O)cc1 1207491 NUQYOLPTJCLNEQ-IUMGADTDSA-N 311.366 2.862 30 40 DFEB CCOC(=O)C1=C(SC)NC(=O)[C@@](C)(C#N)C12CCCCC2 4278833 WSWGNKGCEJATMT-OAHLLOKOSA-N 322.430 2.734 30 40 DFEB CCn1ncc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)c1C 2766557 BDYOATBHTIBLAY-VXGBXAGGSA-N 324.310 2.940 30 40 DFEB NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2Cl)cc1 100428194 PSSIYRQLATXBHQ-WOJGMQOQSA-N 322.817 2.649 30 40 DFEB CCN1CCOC1=C1C(=O)CC(/C=C/c2ccccc2)CC1=O 20800904 QDRCYWSPBXKGCW-KDSCCJEUSA-N 311.381 2.812 30 40 DFEB CCC[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@]1(C)O[C@@H]2CCC 102713409 WTSGIVCMTKMCOB-UNIGVISCSA-N 300.362 2.869 30 40 DFEB COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(C#N)cc1 25189942 DWSPTECLOUPLOY-UHFFFAOYSA-N 320.348 2.938 30 40 DFEB CC(=O)c1cccc(OCCCC(=O)N(C)C2(C#N)CCC2)c1 58853413 OYTVLQSWORLXQH-UHFFFAOYSA-N 314.385 2.953 30 40 DFEB Cc1nc2ccccc2c(C)c1CC(=O)NC1(C#N)CCOCC1 84068098 VEGJICQWCYCMRH-UHFFFAOYSA-N 323.396 2.583 30 40 DFEB CS(=O)(=O)CCSCC#Cc1ccc(C(F)(F)F)cc1 85251739 OAUKRZCWEFERND-UHFFFAOYSA-N 322.373 2.835 30 40 DFEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1cccc(C(F)(F)F)c1 5568855 DTDTXIFLXNJGQI-UHFFFAOYSA-N 324.184 2.521 30 40 DFEB Cc1cc(NC(=O)/C=C/c2csc(C)n2)n(CCC#N)n1 58179790 ZNJJCWPWQATUAB-SNAWJCMRSA-N 301.375 2.522 30 40 DFEB C#CCN1C(=O)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O 13939726 LSNBQBMFHRMVOK-LCYFTJDESA-N 317.366 2.682 30 40 DFEB OC1(C#CI)C2CC3CC(C2)CC1C3 4558153 TZRIWLZBELDJFR-UHFFFAOYSA-N 302.155 2.570 30 40 DFEB C=CCNC(=O)[C@H](C)OC(=O)c1cc2c(s1)CCCCC2 7132534 ZXCKGFBSGJVCCJ-NSHDSACASA-N 307.415 2.865 30 40 DFEB CSc1ccc(N(C)CC(=O)N[C@](C)(C#N)C2CC2)cc1 71903247 OVQUPLOUGCTELY-MRXNPFEDSA-N 303.431 2.653 30 40 DFEB Cc1cc(C)n(C[C@@H]2CCCN2C(=O)C2(C#N)CCCCC2)n1 72233979 MDNMTILRIPSUDE-INIZCTEOSA-N 314.433 2.965 30 40 DFEB CCCC/N=C(/NCCc1nccn1C(F)F)N[C@@H](C)CC 89949802 ZHUNIFRVJPRHFJ-LBPRGKRZSA-N 315.412 2.955 30 40 DFEB C[C@H](NC(=O)c1ncoc1[C@@H]1CCCO1)c1cccc(C#N)c1 72304543 MOCFQDNHNGOEKQ-FZMZJTMJSA-N 311.341 2.889 30 40 DFEB N#Cc1nccnc1Oc1ccc([N+](=O)[O-])cc1Br 77989448 ZDRYAJGIPOMYJO-UHFFFAOYSA-N 321.090 2.811 30 40 DFEB Cc1nc(Cc2nnc(Sc3ncccc3C#N)o2)cs1 78744282 HKKFPUXQZAKFBZ-UHFFFAOYSA-N 315.383 2.843 30 40 DFEB COc1ccc(Oc2c(N)cc(C#N)n2C[C@@H]2CCCO2)cc1 225884509 WRGGMHHDPSBMAC-HNNXBMFYSA-N 313.357 2.922 30 40 DFEB Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)CC#N)c1 97097823 OABVNMIRSRNZFD-GOSISDBHSA-N 308.381 2.971 30 40 DFEB C=CCNc1nc(N)c(C(=O)OCc2ccccc2)nc1Cl 2576670 ZKKUBRWDZPNISJ-UHFFFAOYSA-N 318.764 2.667 30 40 DFEB CCOc1ccc(C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)cc1 103503865 FSHGAMWEERVGJV-MRXNPFEDSA-N 314.385 2.857 30 40 DFEB COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1O 56668990 JWLFZGSWRRLBAH-YBEGLDIGSA-N 301.371 2.721 30 40 DFEB C[C@H](C#N)CN(C)C(=O)c1cccc(OCc2cccnc2)c1 58265027 OEPIJBQEFMIGRK-CQSZACIVSA-N 309.369 2.892 30 40 DFEB C[C@@]1(CNS(=O)(=O)CCCCC#N)CCCc2ccccc21 96490697 IWWFRMPNRQJINJ-KRWDZBQOSA-N 320.458 2.894 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccsc1 7017193 RZOSGVGXSJBFAE-UHFFFAOYSA-N 316.382 2.666 30 40 DFEB N#C[C@@H](NC(=O)c1cc(C2CC2)nc2ccccc12)[C@@H]1CCOC1 69562364 QIZPGIQNSSKKEO-FZKQIMNGSA-N 321.380 2.771 30 40 DFEB COC(=O)[C@H](Nc1cnn(C(C)(C)C)c1)c1cccc(C#N)c1 186266663 HDIFFHYXVXEUQQ-OAHLLOKOSA-N 312.373 2.836 30 40 DFEB N#Cc1cccc(CN2CCc3ncnc(NC4CC4)c3CC2)c1 96255469 UYIPQWUKTPETTN-UHFFFAOYSA-N 319.412 2.523 30 40 DFEB N#Cc1cccnc1N1CCCN(c2nc3ccccc3[nH]2)CC1 69581993 XQJHKSMCPNIKQP-UHFFFAOYSA-N 318.384 2.546 30 40 DFEB C/C=C/[C@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@]12OC=CC2=O 1534685658 NLJDNGQKENUVRE-GLLSUHBFSA-N 314.337 2.813 30 40 DFEB Cc1ccc(C)c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 7615856 FBFLMOKVUXCMRZ-UHFFFAOYSA-N 309.369 2.592 30 40 DFEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2ccccc2c1 8300587 YEHISLMRGVAGLN-ZAAXVRCTSA-N 318.420 2.913 30 40 DFEB biogenic,in-vitro COc1ccccc1NC(=O)COc1ccccc1/C=N\O 108095006 RJMRSNMZXRQFRB-YVLHZVERSA-N 300.314 2.521 30 40 DFEB O=S(=O)(OCC(F)(F)F)c1ccc(Br)cc1 3161339 BSTUYEDQTDHHDV-UHFFFAOYSA-N 319.098 2.717 30 40 DFEB C=CCNC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1 3317851 KBBAAPDPZLPYBW-UHFFFAOYSA-N 309.372 2.599 30 40 DFEB CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccnc1 4785777 PLQQRZCLRZWSHP-NJPLLEPOSA-N 309.460 2.859 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H](C)N1CCCCCC1 96427201 IETVSVJQLYNXKJ-ZBFHGGJFSA-N 315.417 2.641 30 40 DFEB C[C@@H]1CSC(SCC(=O)N(CC#N)c2ccccc2)=N1 89522208 NACAMIKFCAVPDW-LLVKDONJSA-N 305.428 2.768 30 40 DFEB Nc1nnc(-c2cccc(/N=C/c3ccc(O)c(O)c3)c2)s1 408718514 UBNLGUHBWBBXSY-CAOOACKPSA-N 312.354 2.949 30 40 DFEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1cccnc1)CCO2 96051891 QZTBTVZTFZXWSI-ZWKOTPCHSA-N 302.418 2.655 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccsc1)C2 96230000 SLOHDHMPWPPFJC-KRWDZBQOSA-N 318.442 2.921 30 40 DFEB N#CCN(CC#N)C(=O)CCSCc1cccc(Cl)c1 69842961 YGUHYOVNQDDAPW-UHFFFAOYSA-N 307.806 2.839 30 40 DFEB CCCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O 550112 RZBWKTOYFXPVCV-XDHOZWIPSA-N 307.353 2.937 30 40 DFEB C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OC)c1O 2119962 ROFGPQGVYHWMEQ-YRNVUSSQSA-N 307.396 2.618 30 40 DFEB Cc1c2c3ccccc3nc-2c2c(n1N)CC(C)(C)C/C2=N\N 5956600 SLEOZRWCPAUYMB-LPYMAVHISA-N 307.401 2.799 30 40 DFEB C#CC(C)(C)OC(=O)[C@@H]1[C@@H](C(=O)OCC(=C)Cl)[C@H]2C=C[C@H]1C2 100006762 FPSHTZYXFHJOHF-XUXIUFHCSA-N 322.788 2.675 30 40 DFEB COc1ccccc1[C@@H](C)NCC(=O)Nc1ccccc1C#N 58164024 JPWSWZORWTXQSL-CYBMUJFWSA-N 309.369 2.856 30 40 DFEB C=CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 8074651 GOYZZWWAOLMWKZ-UHFFFAOYSA-N 304.353 2.850 30 40 DFEB C[C@@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C#N)C1=O 3459731 RAETZAFQEREMNK-SFHVURJKSA-N 305.337 2.525 30 40 DFEB c1ccc(C(c2ccccc2)N2CCN(C[C@H]3CO3)CC2)cc1 26898654 PNBNIKKSFYNIFB-IBGZPJMESA-N 308.425 2.792 30 40 DFEB COC(=O)c1cccc(NC(=O)CCc2ccccc2C#N)c1 14110533 WCKFYXMXWMTHJL-UHFFFAOYSA-N 308.337 2.916 30 40 DFEB N#C[C@@H](NC(=O)c1nn(-c2ccccc2F)c2c1CCC2)C1CC1 69894265 QTFRMYHGQLBLTC-CQSZACIVSA-N 324.359 2.532 30 40 DFEB C=CCNc1nc(-c2c[nH]c(C(=O)N3CCCC3)c2)cs1 15453826 PHAUVYKOBHUENJ-UHFFFAOYSA-N 302.403 2.972 30 40 DFEB Cc1nn(C)c(C)c1C[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 97144959 NKMQUBWTSRKACE-JTQLQIEISA-N 313.361 2.860 30 40 DFEB Cc1cc(NC2CCCCC2)nc(N2CCN(C)CC2)c1C#N 71279634 SLQCNVSBXHQWHN-UHFFFAOYSA-N 313.449 2.758 30 40 DFEB N#C[C@H]1CCCC[C@H]1OC(=O)c1ccc(N2CCOC2=O)cc1 78611983 AKHHDMVABNYQNB-UKRRQHHQSA-N 314.341 2.882 30 40 DFEB C[C@H]1C[C@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)CCCC#N 195530989 NBZKVDXTUBEMOD-LZWOXQAQSA-N 306.431 2.886 30 40 DFEB CCO[C@](C)(C(=O)Nc1ccc(OC(C)=O)c(C#N)c1)C1CC1 225836915 XUQBLRZQWUFKOV-KRWDZBQOSA-N 316.357 2.627 30 40 DFEB CN(Cc1ccc(C#N)cc1Br)C[C@H](O)C1CC1 96496411 ZTGKDMDHJQOTGP-AWEZNQCLSA-N 309.207 2.523 30 40 DFEB CC/N=C(\NCC)NCc1cc(Cl)c(OCC)c(OC)c1 66243660 CCVFYQQNSORAQM-UHFFFAOYSA-N 313.829 2.822 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1 58819617 SARHLMHOTDDXFF-UHFFFAOYSA-N 322.368 2.789 30 40 DFEB COc1ccc(/C=N\S(=O)(=O)c2ccc(OC)cc2)cc1 104201212 ULXMCGWGENXYIB-WJDWOHSUSA-N 305.355 2.512 30 40 DFEB N#CCCN(Cc1cccnc1)C(=O)/C=C/c1ccc(C#N)cc1 58294195 NXZVBTYFOFOTOB-CMDGGOBGSA-N 316.364 2.909 30 40 DFEB N#Cc1cnn(-c2ccc(NC(=O)NC3CCCCC3)cc2)c1N 58393947 FZTMVRYPWAWAHN-UHFFFAOYSA-N 324.388 2.780 30 40 DFEB C[C@H](C#N)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N 3338283 IPZMWTNTJXGFHL-SNVBAGLBSA-N 301.419 2.961 30 40 DFEB CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1C 48621092 FKXQUJCJTFRULU-QMMMGPOBSA-N 300.336 2.595 30 40 DFEB C=CCn1nnnc1S[C@H](C)C(=O)c1cc(F)ccc1F 69571225 AECHHFDCJRKABZ-MRVPVSSYSA-N 310.329 2.501 30 40 DFEB CC/N=C(\NCC)NCc1ccc(OC)c(Br)c1 66246426 GTJFRRYBALFFSI-UHFFFAOYSA-N 314.227 2.533 30 40 DFEB CN(Cc1ccccc1F)S(=O)(=O)c1cccc(C#N)c1 7217518 CMIITHVSHGCAGG-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB N/C(=N\C(=O)/C=C/c1ccccc1)Nc1nc2ccccc2o1 15952914 APOYUMSGKFEBQN-ZHACJKMWSA-N 306.325 2.794 30 40 DFEB N#CCN(CC#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 68767557 RXTYMVKHAVCFIX-QWRGUYRKSA-N 308.168 2.973 30 40 DFEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(O)c(O)c1 16672991 LQHLUERGRBBCSN-ZROIWOOFSA-N 312.350 2.989 30 40 DFEB C=CCNC(=O)CN(Cc1ccco1)c1ccc(OC)c(F)c1 72292489 JWOWMBILSJIPQW-UHFFFAOYSA-N 318.348 2.736 30 40 DFEB Cc1nc(C)n([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n1 72235542 KCPOJTLAYSDIOY-OAHLLOKOSA-N 315.421 2.533 30 40 DFEB N#Cc1cccc(Cl)c1NC[C@H]1COC2(CCOCC2)O1 95464305 XMYMYPWMMIOIIY-LBPRGKRZSA-N 308.765 2.546 30 40 DFEB CN(Cc1nc2ccccc2n1C)C(=O)c1cccc(CC#N)c1 78917865 FICPRYFGEQIUPK-UHFFFAOYSA-N 318.380 2.912 30 40 DFEB CC(C)CCO[C@H](C)/C(O)=N/S(=O)(=O)c1cccs1 78442028 ROHIYVLVVQYAKG-SNVBAGLBSA-N 305.421 2.845 30 40 DFEB CCOc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1OCC 41214180 DUKNFVVKDHMVOV-OQLLNIDSSA-N 306.391 2.929 30 40 DFEB Cn1cc(Nc2cccc(NC(=O)c3ccc(C#N)cn3)c2)cn1 96449961 PYAXLCBTEJEVHC-UHFFFAOYSA-N 318.340 2.683 30 40 DFEB COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc1 18219408 USPRONXNKAVDKM-MGPLVRAMSA-N 310.357 2.555 30 40 DFEB CC(C)C[C@@H](C#N)NC(=O)c1cccc(NC(=O)NC(C)C)c1 69697027 KAGGPYCZEPLZDZ-HNNXBMFYSA-N 316.405 2.885 30 40 DFEB Cc1cc(C)n2c(SCC(=O)c3ccc(C#N)cc3)nnc2n1 3223383 QDVZPYFFBFOOSD-UHFFFAOYSA-N 323.381 2.588 30 40 DFEB C/N=c1\scc(-c2ccc(O)cc2O)n1N=C1CCCC1 12795579 NJYWZLILQODHGV-NXVVXOECSA-N 303.387 2.936 30 40 DFEB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C#N)cc2)o1 3407943 YBAGOWZXNREGCZ-CMDGGOBGSA-N 310.309 2.655 30 40 DFEB C=CCNC(=O)CSc1nnc(-c2ccco2)n1CC(C)C 7007815 RENMLJLIVPVVSM-UHFFFAOYSA-N 320.418 2.588 30 40 DFEB COCCN(C(=O)c1ccnc(Cl)c1)c1ccc(C#N)cc1 96423994 NCIXESNCSVJUSO-UHFFFAOYSA-N 315.760 2.900 30 40 DFEB Cc1ccc(C[C@@H](C)/C(O)=N/S(=O)(=O)CCCC#N)cc1 97049135 FYGPDIRUUJTLEC-CYBMUJFWSA-N 308.403 2.764 30 40 DFEB CC(C)[C@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1ccncc1 95416949 XBFZPLIHRGIFJZ-IBGZPJMESA-N 322.364 2.675 30 40 DFEB O=[N+]([O-])c1cc(/C=N\NC(=S)Nc2ccccc2)ccc1O 38163363 SNSHLQDBSPWTLH-DHDCSXOGSA-N 316.342 2.621 30 40 DFEB C=CCNC(=O)[C@H]1CCCN1C(=O)Nc1cccc(Cl)c1 35290032 BHWBODARAYDDKF-CYBMUJFWSA-N 307.781 2.639 30 40 DFEB CC(C)[C@@H](CNC(=O)C1(C#N)CCOCC1)Cc1ccccc1 188788238 DSFJGOMFHWJXPH-QGZVFWFLSA-N 314.429 2.938 30 40 DFEB CCc1nc(N)nc(Cc2ccc(Br)cc2)c1C#N 223699813 YCOCWFKTVWNAHW-UHFFFAOYSA-N 317.190 2.846 30 40 DFEB C/C(CCc1ccccc1)=N\NS(=O)(=O)c1ccccc1 44060379 PZQLTAJSPHGQKD-SAPNQHFASA-N 302.399 2.974 30 40 DFEB CN(C)C1CCN(c2c(Br)cccc2C#N)CC1 95081196 WADPRSJPDIXCMB-UHFFFAOYSA-N 308.223 2.851 30 40 DFEB Cc1[nH]nc2ncc(N=C(O)[C@@]3(O)CCc4ccccc4C3)cc12 330033396 ZWYFEPVEKMWZQF-GOSISDBHSA-N 322.368 2.774 30 40 DFEB CC/C(CCC(=O)OC)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16951908 IAKXCBPUUWCLPX-NTEUORMPSA-N 324.293 2.634 30 40 DFEB Cc1ccc(S(=O)(=O)O/N=C(/C#N)c2ccccc2)cc1 1743741 LMBCUZJGJVCPSD-ICFOKQHNSA-N 300.339 2.628 30 40 DFEB Cc1ccc(C)c(NC(=O)CO/N=C(\N)c2cccs2)c1 50512822 DCVULLITASXJBE-UHFFFAOYSA-N 303.387 2.641 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C)cc1 77968 HVBFDZUGSYNSOT-QGZVFWFLSA-N 322.364 2.875 30 40 DFEB N#CCCN(C(=O)COc1ccccc1C#N)c1ccccc1 3564734 MYKFYHHUNCABLM-UHFFFAOYSA-N 305.337 2.884 30 40 DFEB C#CCNC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 32719044 FZEIKBDTKIQXTH-KRWDZBQOSA-N 305.333 2.504 30 40 DFEB O/C(CN1CCOCC1)=N\c1nc(-c2ccc(F)cc2)cs1 22461013 KTMSRNOOFYKGMX-UHFFFAOYSA-N 321.377 2.869 30 40 DFEB O=C(NCC#Cc1ccccc1)c1ccc(Br)o1 24927814 ALVRETGMGANRLJ-UHFFFAOYSA-N 304.143 2.824 30 40 DFEB CC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1 1403913 QIIHVPCLWJLLFI-OAHLLOKOSA-N 316.313 2.503 30 40 DFEB Cc1ccc(/C(=N/Nc2ncnc3ccccc23)C(=O)O)cc1 8132980 CMJLDJSOQQQCDM-HKWRFOASSA-N 306.325 2.839 30 40 DFEB CC[C@]1(c2ccccc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 3450240 WEFXGNLEJPOLGX-LJQANCHMSA-N 319.364 2.916 30 40 DFEB CC(C)C/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135789 LKTNCGCMKYCLDK-UHFFFAOYSA-N 321.196 2.535 30 40 DFEB COc1ccc(C#N)cc1NC(=O)CC1(C(=O)O)CCCC1 64611666 ABHQXURXDXTHAZ-UHFFFAOYSA-N 302.330 2.540 30 40 DFEB N#Cc1ccc(OCC(=O)NCCCOC2CCCCC2)cc1 6988942 JQJSZHQQPGKZKB-UHFFFAOYSA-N 316.401 2.793 30 40 DFEB CC(=O)c1csc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)n1 15201110 NMBQLIANRMHHSA-JTQLQIEISA-N 315.354 2.623 30 40 DFEB C=CCN1C(=O)N[C@@H](c2ccc(F)cc2F)C(C(=O)OC)=C1C 7550939 CKPHLQZJYUZNRE-AWEZNQCLSA-N 322.311 2.664 30 40 DFEB C#CCN(CC#CC)CC(=O)Nc1ccc(Cl)c(Cl)c1 72305202 AVTPQJXOKUMJGU-UHFFFAOYSA-N 309.196 2.890 30 40 DFEB C=CCOCCCC(=O)N1C[C@@H]2CCCN2Cc2ccccc21 78949536 ZQXWHIUUZDPPQP-KRWDZBQOSA-N 314.429 2.980 30 40 DFEB C=CCO[C@H](C)C(=O)N[C@H](C)c1nc(-c2ccncc2)cs1 75136698 ZHKAVMUPOUBUCG-VXGBXAGGSA-N 317.414 2.973 30 40 DFEB C=C(C)CNC(=O)Nc1ccc(N2CCN(CC)CC2)cc1C 122409750 YHSBFPODQDSYPH-UHFFFAOYSA-N 316.449 2.835 30 40 DFEB CC1(C)OB(c2ccc(C(F)(F)F)cc2C=O)OC1(C)C 217764732 AGPQHPPDNCNRJQ-UHFFFAOYSA-N 300.085 2.817 30 40 DFEB CCSc1nc(N)c(C#N)c(COc2ccccc2C)n1 223682175 DPJQGEHKIUXECJ-UHFFFAOYSA-N 300.387 2.930 30 40 DFEB CCn1ncc(/C=N/Nc2snc(SC)c2C#N)c1F 252500333 SSLMEAMAWCLKRX-LHHJGKSTSA-N 310.383 2.538 30 40 DFEB CCN(CC)[P+](N)(c1nc2ccccc2n1C)N(CC)CC 5072603 APSMSBZMITULCQ-UHFFFAOYSA-N 322.417 2.604 30 40 DFEB N#Cc1ccc(N2CC[C@@H](N3CCc4sccc4C3)C2=O)cc1 21420084 AYBDNKAOQGVWAZ-MRXNPFEDSA-N 323.421 2.783 30 40 DFEB Cc1ncnc(OCC2CCN(c3cccc(C#N)n3)CC2)c1C 1565520745 LNPYHFNSZDOTHC-UHFFFAOYSA-N 323.400 2.656 30 40 DFEB CCS(=O)(=O)c1cccc(C(=O)Nc2sccc2C#N)c1 4585838 UQTZUVVQEGQSEY-UHFFFAOYSA-N 320.395 2.666 30 40 DFEB Cc1ccc(/C(CN2CCN(c3ccccc3)CC2)=N\O)cc1 4824234 GULZEOQHMYHUHT-VXPUYCOJSA-N 309.413 2.996 30 40 DFEB Cc1ccc(C2CC(=O)C(=C3N[C@H]4CCCC[C@H]4N3)C(=O)C2)cc1 9287786 MPLPZNSJZXPWQA-MQVJKMGUSA-N 324.424 2.726 30 40 DFEB O=C1ON=C(c2ccccc2)/C1=C/Nc1ccc(C(=O)O)cc1 100814783 FHMPPTDVQILERR-UVTDQMKNSA-N 308.293 2.642 30 40 DFEB N#Cc1cccc(C(=O)N2C[C@H]3C[C@H]2C[C@H]3Oc2cccnc2)c1 107261887 ADAQFJBEZGEIKE-SOLBZPMBSA-N 319.364 2.635 30 40 DFEB C[C@H](C#N)CN(C)C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 58328710 IFGDOGWWJWUJHQ-ZBFHGGJFSA-N 317.408 2.656 30 40 DFEB N#Cc1ccc(CNC[C@H](c2ccccc2)N2CCOCC2)cc1 48709362 TZCSGLPDQMTWKN-HXUWFJFHSA-N 321.424 2.721 30 40 DFEB N#Cc1cccc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)c1 14178949 RSXLNBLPDOZAFD-RUDMXATFSA-N 307.305 2.918 30 40 DFEB C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1C 5429408 XUBUPUOMNFZWJW-NSHDSACASA-N 306.431 2.683 30 40 DFEB C=CCNC(=O)c1cc(C(C)C)nc(N2CCCCCC2)n1 96192114 XOPPYAYKRJYBHN-UHFFFAOYSA-N 302.422 2.896 30 40 DFEB C#CCN(C(=O)NCCc1ccccn1)[C@H]1CCc2ccccc21 69420030 SPEQLLFAHOLXKL-IBGZPJMESA-N 319.408 2.956 30 40 DFEB C=CC/N=C(/N)SCCCCCS/C(N)=N/CC=C 17299330 HXLZIBCCCIQPMS-UHFFFAOYSA-N 300.497 2.625 30 40 DFEB N#Cc1ccc(COC(=O)c2cc3ccccc3c(=O)[nH]2)cc1 6652459 KUCZWKWIMYYXAL-UHFFFAOYSA-N 304.305 2.757 30 40 DFEB N#Cc1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1 17814097 UFFQGDURYDIEFT-UHFFFAOYSA-N 311.410 2.578 30 40 DFEB C[C@H](C#N)Sc1nc2ccccc2c(=O)n1-c1cccnc1 6107644 OPSUSLHULSUFEJ-LLVKDONJSA-N 308.366 2.785 30 40 DFEB N#Cc1ccccc1CSc1nnc(-c2cccs2)n1N 5228922 SGMFSULJPJPPKQ-UHFFFAOYSA-N 313.411 2.884 30 40 DFEB C=CCOc1cccc(-n2nc3cc(N)c(OCC)cc3n2)c1 216871112 BXRLZEZSWNGEMT-UHFFFAOYSA-N 310.357 2.966 30 40 DFEB N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCCC1 256048270 RVPKTKQGRVEJTR-UHFFFAOYSA-N 307.279 2.758 30 40 DFEB CCN(CC)c1ccc(/C=N/Nc2cn[nH]c(=O)c2Cl)cc1 13027625 RYIYTDPSDCTCBJ-RQZCQDPDSA-N 319.796 2.716 30 40 DFEB COc1cccc([C@H](O)C2=CC(=O)c3ccccc3C2=O)c1OC 2044348 OVDGJLVAQXABCV-SFHVURJKSA-N 324.332 2.743 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)COc1ccccc1C 8722770 KUNFQUNNOBTRND-UHFFFAOYSA-N 324.380 2.928 30 40 DFEB C[C@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 16454935 PQQBNWXWSAJTQD-GOSISDBHSA-N 323.327 2.665 30 40 DFEB C=CCNC(=O)c1ccc(N[C@@H]2CCO[C@@H]2c2ccccc2)nc1 84638145 ANDSMPAZQZUZSR-SJLPKXTDSA-N 323.396 2.940 30 40 DFEB C=CCN1C(=O)C2(CCCCC2)N[C@H]1c1cc(C#N)cs1 95406878 CXFYDPUATMPYRU-CQSZACIVSA-N 301.415 2.939 30 40 DFEB O=C1/C(=N\O)c2cccc(Cl)c2N1CCOc1ccccc1 46084727 UKYFUUCKNPRJTK-JXAWBTAJSA-N 316.744 2.944 30 40 DFEB CC(C)(C)CS(=O)(=O)/N=C(\O)Cc1c(F)cccc1F 88813880 NKPZQCLEGOQXAT-UHFFFAOYSA-N 305.346 2.840 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cccnc1)C2 96056892 YIYACUZVEXCEDM-QZTJIDSGSA-N 302.418 2.655 30 40 DFEB CC(C)(C)C/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519858 HUQUEGRIEYJUHO-UHFFFAOYSA-N 313.404 2.773 30 40 DFEB Cc1cnccc1O[C@H]1CCN(c2ncc(C#N)cc2Cl)C1 1889093048 PCLIVEOIXZTMIG-ZDUSSCGKSA-N 314.776 2.968 30 40 DFEB COc1ccc(/C(=N/N(C)C)C2C(=O)c3ccccc3C2=O)cc1 100338109 QTIKWFKEVBJXNT-JZJYNLBNSA-N 322.364 2.656 30 40 DFEB N#Cc1cccnc1N1CCC(C(=O)N2CCCCCC2)CC1 40468594 JLPHRBCKCFOGIR-UHFFFAOYSA-N 312.417 2.572 30 40 DFEB Cc1nn(-c2cc(Cl)nc(-c3ccccc3)n2)c(N)c1C#N 384925 UTRQWDCAFUOMAL-UHFFFAOYSA-N 310.748 2.745 30 40 DFEB COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1 10808013 MMIOKVDKXGJMAJ-GFCCVEGCSA-N 309.321 2.995 30 40 DFEB Cc1sc2ncn(/N=C/c3ccc(C#N)cc3)c(=O)c2c1C 3320270 NKUXJADRKZLQCL-UFWORHAWSA-N 308.366 2.829 30 40 DFEB C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1 4266990 OYTHDFVBFKVFLK-UHFFFAOYSA-N 316.424 2.937 30 40 DFEB C[C@@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cn2)C[C@@H](C)O1 71811078 IVOBQHRUGRFXDJ-CHWSQXEVSA-N 309.373 2.705 30 40 DFEB Cc1cccc(NC(=O)[C@H]2CCCN(c3cnccc3C#N)C2)n1 94139407 OLPQLEMGOOLCKV-HNNXBMFYSA-N 321.384 2.512 30 40 DFEB Cc1ccn(Cc2ccc(Br)s2)c(=O)c1C#N 97114929 HICBGQJYPFBLBG-UHFFFAOYSA-N 309.188 2.901 30 40 DFEB Cc1c(F)cc(C(N)=O)cc1NCCOc1ccc(C#N)cc1 95395009 SWVAYEJVYOSJED-UHFFFAOYSA-N 313.332 2.596 30 40 DFEB C[C@@H](CO)CNC(=O)c1ccccc1Oc1ccccc1C#N 95994378 LCCRGSQUZGXETI-CYBMUJFWSA-N 310.353 2.709 30 40 DFEB CCOC(=O)/C(=N\Nc1ccc(C)cc1C)C(=O)C(F)(F)F 13408121 DKFXAQYCWDVSFU-ODLFYWEKSA-N 316.279 2.766 30 40 DFEB N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21 129722 PZFLXZUSYPMQHT-UHFFFAOYSA-N 316.324 2.588 30 40 DFEB CCCC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 1640767 FJMAJRUJYYJVLU-IBGZPJMESA-N 321.461 2.739 30 40 DFEB N#CCCN(Cc1ccco1)C(=O)CN1CCCc2ccccc21 37117535 LHTOVNAIGYYPKG-UHFFFAOYSA-N 323.396 2.975 30 40 DFEB CN(C/C(O)=N/S(=O)(=O)c1ccsc1)Cc1ccccc1 89984087 BNVXHBOTQRSHLF-UHFFFAOYSA-N 324.427 2.525 30 40 DFEB COC(=O)c1cccc(-c2nc(CN(C)CC#N)cs2)c1 75711812 DRUQTLBYQRESBS-UHFFFAOYSA-N 301.371 2.552 30 40 DFEB C[C@@H]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)[C@H](c2ccco2)C1 76184253 PBNNKEIHMZKYJQ-XUWXXGDYSA-N 315.417 2.861 30 40 DFEB COc1ccccc1[C@H]1[C@H]2CCCC[C@]2(O)CCN1CC#N 61927088 IPFRZPYAANSJFD-NJAFHUGGSA-N 300.402 2.887 30 40 DFEB N#Cc1cnc(SCc2ccccc2OC(F)F)nc1N 12534345 RVMBUJMFPWOEBK-UHFFFAOYSA-N 308.313 2.824 30 40 DFEB CCOc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1OC 4978471 WRZRLHWZVPRJRL-CXUHLZMHSA-N 306.753 2.983 30 40 DFEB COc1ccccc1-c1nc(C#N)c(NCCCn2ccnc2)o1 5997175 AOZRCLXWQUJOQL-UHFFFAOYSA-N 323.356 2.921 30 40 DFEB C=CCOc1ccc(CN2CC[C@@]3(CCOC3)C2)cc1OC 93820406 QPPQTQVNIGMDRU-GOSISDBHSA-N 303.402 2.872 30 40 DFEB CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)c1cc(C(C)C)n(C)n1 95406065 FAPHGBGBLOTFHT-NSHDSACASA-N 315.439 2.613 30 40 DFEB Cc1[nH]c2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409408543 RDLOLISDSQAURT-MWDDYTRKSA-N 319.364 2.617 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)cc2)cc1 31769537 HAYVMYJAVSRNGS-YBEGLDIGSA-N 308.790 2.961 30 40 DFEB N#Cc1ccnc(NCC2([C@H](O)c3ccccc3)CC2)c1[N+](=O)[O-] 96483639 AHORVOTYSFJDRK-OAHLLOKOSA-N 324.340 2.787 30 40 DFEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccncc1 19314870 ALOGFTKWHCBMJA-MRXNPFEDSA-N 312.369 2.613 30 40 DFEB C[C@H]1CCCN(c2nc(B3OC(C)(C)C(C)(C)O3)cs2)C1 169794721 DURAMTWFPKXACZ-NSHDSACASA-N 308.256 2.679 30 40 DFEB COc1ccc(C(=O)/C=C2\NCCc3cc4c(cc32)OCO4)cc1 4090584 APWGJTJGQMBLKX-YBEGLDIGSA-N 323.348 2.793 30 40 DFEB biogenic N#Cc1ccc(OCCn2nc(-c3cccs3)oc2=O)cc1 15399075 BFLLLTFXGBHXQB-UHFFFAOYSA-N 313.338 2.515 30 40 DFEB N#C[C@H](C(=O)/C=C/c1ccc(Cl)cc1)C(=O)N1CCCC1 103502577 DKWQTKLRMCUKGF-LHRNQBEKSA-N 302.761 2.684 30 40 DFEB CC(=O)Nc1ccc(C(=O)OCc2ccccc2C#N)s1 10343955 KZUKQGOMRNYHLI-UHFFFAOYSA-N 300.339 2.935 30 40 DFEB COCCNc1ccc(CNC(=O)Nc2cccc(C#N)c2)cc1 58328983 HNRCPFCMVMMMPD-UHFFFAOYSA-N 324.384 2.938 30 40 DFEB O=C1/C(=C/c2ccncc2)Oc2c1ccc(O)c2CN1CCCC1 2330739 LIHPXQLNIWSFDH-BOPFTXTBSA-N 322.364 2.999 30 40 DFEB Cc1nccn1-c1ccc(CNCc2cccc(C#N)c2)cn1 48782505 GGOWFINFPLATBT-UHFFFAOYSA-N 303.369 2.737 30 40 DFEB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC#N)cc1 13768976 FMBWXWJAWGGINB-RCCFBDPRSA-N 300.402 2.887 30 40 DFEB N#CCOc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 18895478 NYPMQHSOIQEFQL-UHFFFAOYSA-N 306.318 2.529 30 40 DFEB N#Cc1cccc(OCC(=O)c2ccc3c(c2)CCC(=O)N3)c1 8332927 IUVHTBXBEWTRQZ-UHFFFAOYSA-N 306.321 2.705 30 40 DFEB Cc1cnn(C[C@@H]2CCCCN2C(=O)Cc2ccc(C#N)cc2)c1 71866138 HVJODZGFZGEBAA-SFHVURJKSA-N 322.412 2.687 30 40 DFEB CC(C)Cn1cnc(S(=O)(=O)/N=C(\O)C[C@@H]2C=CCC2)c1 97083173 USXPBVFJMIHEQZ-GFCCVEGCSA-N 311.407 2.541 30 40 DFEB CC[C@H](CC#N)NC(=O)Nc1ccc(N2CCCC2)nc1C 97163331 ALHDULOHEGHRBQ-CYBMUJFWSA-N 301.394 2.804 30 40 DFEB C=CC/N=C(\NCc1cccnc1)NCc1cccc(OC)c1 95397069 UXGYAIBRKGKAML-UHFFFAOYSA-N 310.401 2.512 30 40 DFEB Cc1nc(C(=O)N[C@@](C)(C#N)CCc2ccccc2)ccc1C#N 78914567 JSKKOUCNKBGEJO-LJQANCHMSA-N 318.380 2.907 30 40 DFEB C=CCOC(=O)CCN1C(=O)c2cccc3cccc(c23)C1=O 36644136 PNVHWWUUIOBCFH-UHFFFAOYSA-N 309.321 2.555 30 40 DFEB C[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@]2(C)O[C@H]2C1 221837806 BZWBYIYAILBAGK-WBAXXEDZSA-N 318.369 2.734 30 40 DFEB C=CCOC[C@@H]1c2c(ncn2C)CCN1Cc1cccs1 96187703 IAGDPMXGJDCPQN-OAHLLOKOSA-N 303.431 2.784 30 40 DFEB Cc1cc(C)n2ncc(-c3noc(C4(C#N)CCCC4)n3)c2n1 96449313 GKCOKBPNELFRQE-UHFFFAOYSA-N 308.345 2.732 30 40 DFEB N#Cc1ccc(-c2ccc(Oc3ccc4nnnn4n3)cc2)cc1 14092702 GSYQZHIDJHXWGF-UHFFFAOYSA-N 314.308 2.850 30 40 DFEB CCOC(=O)c1sc(N)c(C#N)c1CN(C)Cc1ccco1 23992929 IGYZPFXIBDGBHF-UHFFFAOYSA-N 319.386 2.604 30 40 DFEB COc1cc(F)ccc1NS(=O)(=O)c1cccc(C#N)c1 26546696 IQPKCFWCLPERJJ-UHFFFAOYSA-N 306.318 2.507 30 40 DFEB Cc1ccc(-n2nc(C(=O)NC3(C#N)CCC3)c3c2CCC3)cc1 63476891 ROTYSBGUSMZCPZ-UHFFFAOYSA-N 320.396 2.846 30 40 DFEB COc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12 4180760 NPBGITPJCTZHEM-VCHYOVAHSA-N 318.340 2.961 30 40 DFEB C=CCNC(=O)[C@H](C)Sc1nc(/C=C/c2cccs2)n[nH]1 14335308 SEPIWOLVMGFLNI-FGEFZZPRSA-N 320.443 2.819 30 40 DFEB Cc1nn(-c2ccccc2)c(CSc2cccc[n+]2[O-])c1C#N 8751586 AFRIZUOHEVMBES-UHFFFAOYSA-N 322.393 2.978 30 40 DFEB CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)[C@H]1COc2ccccc21 71905095 DFZPXOVMLCCFDT-AAEUAGOBSA-N 311.403 2.884 30 40 DFEB COC[C@](C)(C#N)NC(=O)c1ccc(C2SCCS2)cc1 84640317 QNLNQUZIDXJORG-HNNXBMFYSA-N 322.455 2.824 30 40 DFEB CC(C)(C)Oc1ccc(C(=O)N[C@@H](C#N)[C@H]2CCOC2)cc1 95408963 VKQKJKMHCPIUGQ-ZFWWWQNUSA-N 302.374 2.522 30 40 DFEB N#Cc1ccc(CNC(=O)c2scnc2C2CC2)c(F)c1 89799257 OEFWMNGUBAJPBF-UHFFFAOYSA-N 301.346 2.961 30 40 DFEB C=CCN1CCN[C@H](Cc2cccc(-c3ccccc3)c2)C1=O 72352881 PDAWISAPPISXSV-LJQANCHMSA-N 306.409 2.883 30 40 DFEB CC1(C)C[C@@H](NC2CCC(Oc3ncccc3C#N)CC2)CO1 561186364 RMUBDDXCOFSCEL-HWOWSKLDSA-N 315.417 2.800 30 40 DFEB CNC(=O)c1cccc(CCNc2ccc(Cl)c(C#N)n2)c1 77229346 DCWWAYZPYOEZLK-UHFFFAOYSA-N 314.776 2.621 30 40 DFEB CCNC(=S)N/N=C/c1c(OC)ccc2ccc(OC)cc12 33776068 BSIBEEPNYXFAIU-VCHYOVAHSA-N 317.414 2.675 30 40 DFEB N#CCSCCCN1CCN(c2cccc(Cl)n2)CC1 95405396 CXHJRLOTQDUBGT-UHFFFAOYSA-N 310.854 2.504 30 40 DFEB Cn1c(C(=O)[C@@H](C#N)C(=O)NC2CCCC2)cc2ccccc21 102385135 IVBXVEWQNSKLEH-CQSZACIVSA-N 309.369 2.560 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)N(CC)C[C@@H]1CCCO1 69037826 FUXZWSGDOYYJLJ-AWEZNQCLSA-N 317.389 2.990 30 40 DFEB COc1cccc(NC(=O)[C@H](C#N)C(=O)c2ccc(C)cc2)c1 103503648 KTVLBRFPVXWTJG-MRXNPFEDSA-N 308.337 2.965 30 40 DFEB O=S(=O)(/N=C(/NC1CCCC1)C(F)(F)F)c1ccccc1 1802915 CRHWWLGKAQRXFX-UHFFFAOYSA-N 320.336 2.868 30 40 DFEB C[C@H](Sc1nnc2ccccn12)C(=O)Nc1cccc(C#N)c1 6114936 BZLPPROBYOANBD-NSHDSACASA-N 323.381 2.720 30 40 DFEB COc1ccc(C#Cc2cc(OC)c3c(c2OC)OCO3)cc1 66055389 JGUVLMSKOXUQHD-UHFFFAOYSA-N 312.321 2.841 30 40 DFEB COc1cccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)c1 5617734 IVXVKQZBAQDSLF-GHRIWEEISA-N 318.398 2.706 30 40 DFEB Cc1cc(C)n(C[C@H]2CCCN2C(=O)C2(C#N)CCCCC2)n1 72233980 MDNMTILRIPSUDE-MRXNPFEDSA-N 314.433 2.965 30 40 DFEB CNC(=O)COc1ccccc1CNc1cc(C#N)ccc1C 97235403 KMUYEELCVLRDFN-UHFFFAOYSA-N 309.369 2.604 30 40 DFEB O=C1NC(O)=C(c2ccc(Br)c3ccccc23)C1=O 31659392 BENYDGHPDJVJAN-UHFFFAOYSA-N 318.126 2.528 30 40 DFEB N#Cc1ccc(NCCCNC(=O)c2cccc(O)c2)c(F)c1 72285224 NXTHHPQAGAGNGB-UHFFFAOYSA-N 313.332 2.635 30 40 DFEB C[C@H](CNS(=O)(=O)Cc1cccc(C#N)c1)c1ccsc1 74979408 UVKXDRUCYNRUJE-GFCCVEGCSA-N 320.439 2.843 30 40 DFEB O=S(=O)(Cc1cc(Cl)ccc1F)/N=C(\O)c1ccoc1 96474047 PXCXYWOQAUSQCO-UHFFFAOYSA-N 317.725 2.907 30 40 DFEB CC[C@@H](CC#N)NC(=O)Nc1cccc(C(=O)N2CCCC2)c1 97096714 KKGGSJJNXHLITM-AWEZNQCLSA-N 314.389 2.736 30 40 DFEB O=C(NCC#Cc1ccccc1)N[C@@H]1CCOc2ccccc21 45610971 KGELANWBVLXLKF-QGZVFWFLSA-N 306.365 2.861 30 40 DFEB C#CC[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)O 169748337 OPGULWPUYIHQRI-INIZCTEOSA-N 321.332 2.959 30 40 DFEB Cc1ccc(/C=C/C(=O)[C@H](C#N)C(=O)NC2CCCCC2)o1 103259826 BIRBEQDBRHBSDO-FEAKQIBJSA-N 300.358 2.759 30 40 DFEB O=c1[nH]c(N/N=C/c2ccco2)nc2sc3c(c12)CCCC3 57505465 LFPRRXNKEJPOSO-LZYBPNLTSA-N 314.370 2.902 30 40 DFEB COc1ccc(CCN(C)[C@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)cc1OC 100965710 DWESLDMVRSOQTP-QBWQRLHNSA-N 318.417 2.807 30 40 DFEB N#Cc1cccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c1 3493795 KXLVKUPGMUEBKZ-UHFFFAOYSA-N 320.304 2.682 30 40 DFEB N#Cc1cccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1 67206087 IRWZAUWIWIMKOP-UHFFFAOYSA-N 323.371 2.702 30 40 DFEB Cc1nccn1[C@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1 71870616 CMPSDMMXXYFFLK-HNNXBMFYSA-N 300.406 2.829 30 40 DFEB N#CCSCCCN1CCC[C@H](C(=O)N2CCCCCC2)C1 95405398 YIRVCGGDEZTNOG-INIZCTEOSA-N 323.506 2.748 30 40 DFEB CN(C)Cc1cncc2c1CCN(Cc1cccc(C#N)c1)C2 96189449 SLWHUXYUCYCTHR-UHFFFAOYSA-N 306.413 2.573 30 40 DFEB CCOC(=O)C1=C(C)/C(=N\Nc2cccc(OC)c2)N=C1C 12625489 CHUPAKKGELDVGR-XDJHFCHBSA-N 301.346 2.775 30 40 DFEB COC(=O)c1ccccc1/N=C\C(Cl)=C(/Cl)C(=O)O 17060302 ODIYBWWTIRBXNY-UYLAUCBISA-N 302.113 2.949 30 40 DFEB C=CCN1C(=O)[C@@](O)([C@H](C)C(=O)c2ccccc2)c2ccccc21 299867 MFFRQEYNZLPXIB-JLTOFOAXSA-N 321.376 2.926 30 40 DFEB CCOC(=O)[C@@H]1Cc2ccc(OC)cc2C2=CC(=O)CC[C@@H]21 1622451 JOUAJBUSYADLLM-WMLDXEAASA-N 300.354 2.793 30 40 DFEB CCOC(=O)C1=C(C)N=C(SCC#N)N[C@@H]1c1cccs1 8040390 NIRRCWDHYJFJSF-GFCCVEGCSA-N 321.427 2.842 30 40 DFEB C=CCn1c(S)nnc1-c1cc(Br)ccc1O 8569821 STXPBSMKBOLXOV-UHFFFAOYSA-N 312.192 2.888 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1 23675056 YPQGTKWPIKVNCS-UHFFFAOYSA-N 323.371 2.655 30 40 DFEB COC(=O)c1ccc(N/C=C2\C(=O)ON=C2c2ccccc2)cc1 101662249 CQRNBCHUFIPBNR-PTNGSMBKSA-N 322.320 2.730 30 40 DFEB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1 25104500 DEIKBEVNHMKYOP-UGSOOPFHSA-N 322.364 2.745 30 40 DFEB N/C(=N\OC(=O)c1c(Cl)cccc1Cl)c1ccccn1 12655598 MZYTVOSGVWRZFB-UHFFFAOYSA-N 310.140 2.866 30 40 DFEB C=CCOc1ccccc1C(=O)NC[C@H](c1ccco1)N(C)C 48094474 MHIOMDPRXBLTFN-OAHLLOKOSA-N 314.385 2.877 30 40 DFEB CCCCC/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519854 GRPCCZCWEKJERB-UHFFFAOYSA-N 313.404 2.917 30 40 DFEB COCc1cccc(CNC(=O)NCc2ccc(C#N)cc2)c1 48981591 MTZJJVLZBBHRNS-UHFFFAOYSA-N 309.369 2.704 30 40 DFEB COc1ccc(C(=O)/C=C2/Nc3ccc(F)cc3NC2=O)cc1 77024260 CFZYOPVWIVEXHH-OQLLNIDSSA-N 312.300 2.965 30 40 DFEB CCCC/N=C(/NCCOC)NCC1(c2ccccc2)CC1 72271828 XXXVJGCBQKUEGR-UHFFFAOYSA-N 303.450 2.700 30 40 DFEB Cc1nc(C/C(O)=N/S(=O)(=O)[C@@H](C)CC(C)C)cs1 73826525 CRQACQOXSXNTAS-VIFPVBQESA-N 304.437 2.715 30 40 DFEB CSC1=NC(C)=C(C(C)=O)[C@H](c2ccc([N+](=O)[O-])cc2)N1 408729563 CKERRKRENFTWOF-ZDUSSCGKSA-N 305.359 2.821 30 40 DFEB O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1 3289414 LGTLHOQDPTVIPZ-MHWRWJLKSA-N 305.403 2.516 30 40 DFEB O=C(O)COc1ccc2c(c1)O/C(=C/c1cccs1)C2=O 2330348 HHFRACDVWIASET-NTUHNPAUSA-N 302.307 2.828 30 40 DFEB COc1ccc(/C=N/c2nnc[nH]2)cc1COc1ccccn1 503634 KSEJDHJCCFFTPS-GIJQJNRQSA-N 309.329 2.538 30 40 DFEB CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccccc1Cl 33384441 IMVKMTYBUCQXOL-LZYBPNLTSA-N 306.753 2.994 30 40 DFEB Cc1cccc(C2CC(=O)C(=C3N[C@@H]4CCCC[C@H]4N3)C(=O)C2)c1 9287867 UZTZSRMELFDKNP-HZPDHXFCSA-N 324.424 2.726 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc2c(c1)CCCC2=O 58332619 BIZODJVEZISBAV-SFHVURJKSA-N 314.385 2.639 30 40 DFEB N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)O)CC1 22699138 KVJZBOJZKPJGHF-UHFFFAOYSA-N 303.343 2.576 30 40 DFEB COc1cccc([C@@H](O)CNc2ccc([N+](=O)[O-])c(C#N)c2)c1 97144836 XOFPTODYJGAVDW-INIZCTEOSA-N 313.313 2.621 30 40 DFEB C[C@H](CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1cccnc1 199422657 HECOPQFZMHJCJV-CYBMUJFWSA-N 322.368 2.947 30 40 DFEB COc1cccc(COc2nn(CC(C)C)c(N)c2C#N)c1 225834879 VYSOMHJOIWRPTE-UHFFFAOYSA-N 300.362 2.581 30 40 DFEB Cc1cc(NC(=O)[C@]2(C)CCc3ccccc3C2)nn1CCC#N 332175080 QUGKAVWEUIYPFY-LJQANCHMSA-N 322.412 3.239 30 40 DFEB CSc1nnc(C2CCCCC2)c(=O)n1/N=C/c1ccco1 255190596 YFQAKOXUWMNJRV-MHWRWJLKSA-N 318.402 2.883 30 40 DFEB CO[C@](C)(CNC(=O)c1cccc(C#N)c1)c1ccccc1F 96123445 WOWSGPNVASQWIM-GOSISDBHSA-N 312.344 2.989 30 40 DFEB CCc1nnc([C@H](C)n2c(C)nnc2-c2cccc(C#N)c2)o1 89296245 AOJRVIKBVNKNND-JTQLQIEISA-N 308.345 2.680 30 40 DFEB Cc1ccc(-c2nnc(/N=C(\O)C3=COCCO3)o2)c(C)c1 4479473 KKFMIZGLUNCXRW-UHFFFAOYSA-N 301.302 2.830 30 40 DFEB Cc1nn2c(C)c(C(=O)/C=C/N(C)C)nnc2c1-c1ccccc1 40385479 GWLGPBGPJCUBDC-ZHACJKMWSA-N 321.384 2.666 30 40 DFEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2)c2ccccc21 299838 FYIQUCIYYPFSHI-FQEVSTJZSA-N 321.376 2.988 30 40 DFEB C=CCNC(=O)c1csc(-c2ccc(OC)c(OC)c2)n1 7949510 XCJWIDAUIDSOFH-UHFFFAOYSA-N 304.371 2.743 30 40 DFEB N#CCCCN1CCN(CCOc2ccc(Cl)cc2)CC1 53100881 SRGVPKUSRQGJKO-UHFFFAOYSA-N 307.825 2.640 30 40 DFEB C=CCn1c(SCCO)nc2sc3c(c2c1=O)CCCC3 3176064 DWTGADJNPJUKPN-UHFFFAOYSA-N 322.455 2.607 30 40 DFEB CN(C)C(=O)[C@H]1CCC[C@@]12CCN(Cc1cccc(C#N)c1)C2 108531888 MPTBNYPQLYIIPM-MJGOQNOKSA-N 311.429 2.639 30 40 DFEB N#CCN1CCC(C(=O)Nc2ccc(Br)cc2)CC1 58244015 REYBXCLXLXGNAZ-UHFFFAOYSA-N 322.206 2.623 30 40 DFEB COC(=O)[C@@H](NCc1sccc1C)c1cccc(C#N)c1 83030849 QNUOQGPQWXZANG-HNNXBMFYSA-N 300.383 2.932 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)Nc1cccnc1Cl 5629645 DFQUFLAPDKRRBF-UHFFFAOYSA-N 317.732 2.633 30 40 DFEB COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 4864797 ODYODDICHYXZMB-KRWDZBQOSA-N 315.369 2.692 30 40 DFEB CCN(CC)S(=O)(=O)c1ccc(O)c(/N=C/c2ccc[nH]2)c1 4979547 ABGDJQSJEFFIBL-GZTJUZNOSA-N 321.402 2.501 30 40 DFEB COC(=O)c1c(C)cccc1NC(=O)COc1ccc(C#N)cc1 9466372 CYAMVUJKRDNIDF-UHFFFAOYSA-N 324.336 2.671 30 40 DFEB CC[C@@H](C#N)S(=O)(=O)N(CC)[C@@H](c1cccnc1)C(C)C 95439668 UILXXPUEJWTOOE-LSDHHAIUSA-N 309.435 2.733 30 40 DFEB COC[C@H](C)NC(=S)N/N=C(\C)[C@@H]1C[C@@H]1c1ccccc1 98055450 DIHCFUHSKAINKS-LTYPDRFQSA-N 305.447 2.665 30 40 DFEB CC(C)COC[C@@H](C)NC(=O)NCc1cc(C#N)ccc1F 78941018 ZZBZLXOIXAIZBC-GFCCVEGCSA-N 307.369 2.558 30 40 DFEB CN(CCC#N)C(=O)CCN1CCC[C@@H]1c1cccc(F)c1 89340310 YGSPKDLYMKTCNC-MRXNPFEDSA-N 303.381 2.725 30 40 DFEB CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(c2cc(C#N)ccn2)C1 72203338 MQVVJSMJSKVTKF-CQSZACIVSA-N 316.405 2.789 30 40 DFEB C=CCOCc1ncn2c1CN(C(=O)c1ccsc1)CCC2 96085059 FMOXLDJLNBBFDY-UHFFFAOYSA-N 317.414 2.693 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cc(F)ccc1F 96442351 CMVVBCHPDHLEJO-ONGXEEELSA-N 303.330 2.765 30 40 DFEB O=C(OCC#Cc1ccc(Cl)cc1)c1ccc2nncn2c1 96453078 WVHIDBGPZCXSFN-UHFFFAOYSA-N 311.728 2.591 30 40 DFEB C=CCNc1nn(-c2ccccc2C(F)(F)F)nc1C(=O)O 256045642 AGIJKODQBAPDDW-UHFFFAOYSA-N 312.251 2.582 30 40 DFEB Cc1noc(C)c1COc1ccccc1C(=O)NC[C@@H](C)C#N 69617033 VAWRXFKUQPJCRG-NSHDSACASA-N 313.357 2.760 30 40 DFEB CC(=O)NC1CC(C)(C)N(OC(=O)c2ccco2)C(C)(C)C1 36870 OYIZHXMJXCSMMB-UHFFFAOYSA-N 308.378 2.509 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100733686 CVRLXNUIZCVEBS-RVKKMQEKSA-N 312.474 2.857 30 40 DFEB CC1=NNC(=O)[C@@H]1[C@@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N 104815705 NHEDVEFKXMUOED-STQMWFEESA-N 320.274 2.574 30 40 DFEB C/C(Nc1ccccc1)=C1\C(=O)N[C@H](Cc2ccc(F)cc2)C1=O 104184524 BWXJAOXXDHGUEN-QRYYFKOISA-N 324.355 2.822 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccs1 102728629 FGBWBNDZYDGSHA-XKFJNSEWSA-N 312.354 2.723 30 40 DFEB CCN(CCC#N)Cn1nc(C)n(-c2ccccc2)c1=S 58298035 STJWZGGRNFPBAF-UHFFFAOYSA-N 301.419 2.905 30 40 DFEB CN(CC(=O)NC1(c2ccccc2)CCC1)c1ccc(C#N)cn1 58291954 BWLAGIXASBFGGI-UHFFFAOYSA-N 320.396 2.585 30 40 DFEB N#Cc1cccc(CNCC2(N3CCOCC3)CCCCC2)c1 48354766 KVZIPODNZGKJJC-UHFFFAOYSA-N 313.445 2.683 30 40 DFEB CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](C)S2)cc1 5233996 GUHXPWNDHCGMCN-HPUUJOOBSA-N 305.403 2.807 30 40 DFEB N#Cc1cccnc1SCC(=O)Nc1cc(F)ccc1F 7051747 UXIGISIBKGTXPB-UHFFFAOYSA-N 305.309 2.962 30 40 DFEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC[C@H](O)C1 96346508 UDFSQMPOKGAGID-LBPRGKRZSA-N 303.749 2.828 30 40 DFEB C[C@H](/N=C(/NCC1CC1)NC[C@H]1CCCO1)c1cccs1 75611763 HCXVHXLJFWTZGH-GXTWGEPZSA-N 307.463 2.933 30 40 DFEB COc1ccccc1[C@H](CNc1oc(C)nc1C#N)N(C)C 27562210 BNOQCIBBYMYQSV-AWEZNQCLSA-N 300.362 2.578 30 40 DFEB N#Cc1ccccc1OC[C@@H](O)COc1cccc2[nH]ccc12 95974864 VGGCKMILNLVDLD-CQSZACIVSA-N 308.337 2.858 30 40 DFEB CCCNc1ccc(C#N)cc1NC(=O)c1n[nH]c2c1CCC2 78997175 MSWDSKUPBCIYRL-UHFFFAOYSA-N 309.373 2.844 30 40 DFEB C=CCNC(=O)[C@@H](C)SCc1ccn(-c2ccccc2)n1 89478618 DNFWEFWYDOQBLV-CYBMUJFWSA-N 301.415 2.796 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)C2(C#N)C#N)cc1 218042898 CFOBCAVQQYPPIS-IAGOWNOFSA-N 322.389 2.968 30 40 DFEB C=CCOc1ccc(NC(=O)C2(C)COC(C(C)C)OC2)cn1 225914468 UQTWRSFYBORUBW-UHFFFAOYSA-N 320.389 2.620 30 40 DFEB COc1cc([C@H](OC[C@H]2CO2)C(F)(F)F)cc(OC)c1OC 95095963 ABYAUTICXUUGFO-RNCFNFMXSA-N 322.279 2.731 30 40 DFEB C[C@H](C#N)CNC(=O)Nc1ccc(CCN2CCCCC2)cc1 95410853 CTALFOVFSPANEB-OAHLLOKOSA-N 314.433 2.996 30 40 DFEB Cc1ccc(CC(=O)N(CCC#N)Cc2cccnc2)cc1O 97232799 NTNNGAYAELPXDG-UHFFFAOYSA-N 309.369 2.581 30 40 DFEB CC[C@H](C)NC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 11765171 TYJJGWCHMDTYMH-UWVGGRQHSA-N 302.765 2.805 30 40 DFEB C[C@H](OC(=O)c1ccc(C#N)cc1)c1nc(-c2cccnc2)no1 32876071 TZDIHUFGYLFXJO-NSHDSACASA-N 320.308 2.921 30 40 DFEB C[C@@H](c1cccnc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47265878 WMQCSZXTMZIONC-ZDUSSCGKSA-N 323.400 2.702 30 40 DFEB C=CCNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 27635658 WGAFIMVPBKGQSX-QGZVFWFLSA-N 308.381 2.850 30 40 DFEB COCCNc1nc(SC)nc(-c2ccccc2)c1C#N 7995251 AJAABHLOAHGLCU-UHFFFAOYSA-N 300.387 2.795 30 40 DFEB N#CCNC(=O)CCCSc1ccc(Br)cc1 71888269 QKRZAEWYSIGOBU-UHFFFAOYSA-N 313.220 2.961 30 40 DFEB C=CCNC(=O)Nc1ccc(N[C@H](C)c2nnc(C)o2)cc1 71902419 LBAMOXCNFRFPSE-SNVBAGLBSA-N 301.350 2.859 30 40 DFEB CCn1cc(S(=O)(=O)/N=C(\O)[C@H](C)c2ccccc2)nc1C 97098246 NYBBUDRBCAZYAA-LLVKDONJSA-N 321.402 2.660 30 40 DFEB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)C2(C#N)C#N)cc1 218332637 PGGQUHSUNRPEAX-IRXDYDNUSA-N 322.389 2.968 30 40 DFEB COc1cc(O)c(/C=N\N=C/c2ccccc2O)c(OC)c1 16919874 SHAZDWIAYQQWJJ-XFQWXJFMSA-N 300.314 2.568 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1cccc(C)n1)C2 107711658 BHSDCLDGXPDNRE-OALUTQOASA-N 316.445 2.964 30 40 DFEB CCCC/N=c1/scc(C)n1/N=C/c1ccc(O)cc1O 103457581 OCQSWGKEHSDTCL-DQTRSBNJSA-N 305.403 2.852 30 40 DFEB C[C@@](C#N)(NC(=O)CSc1ncnc2sccc12)C1CC1 6115567 KHUYTMHRTPQYDS-AWEZNQCLSA-N 318.427 2.592 30 40 DFEB CSC1=N/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)S1 5151582 DUYOZVOSQDBGHB-UQCOIBPSSA-N 324.339 2.657 30 40 DFEB N#Cc1cc(C(=O)c2ccccc2O)cn(C2CCCC2)c1=O 14166294 RDRRQXDAEAAKBZ-UHFFFAOYSA-N 308.337 2.772 30 40 DFEB Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2cccc(C)c2)c1 4685169 IDCIHSNROWXFHW-UHFFFAOYSA-N 312.369 2.854 30 40 DFEB Cc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2Cl)no1 8256829 OLBJMTZSOWXNIU-VIFPVBQESA-N 305.721 2.914 30 40 DFEB C=CCN(C(=O)c1ccnc(C)n1)c1nc2c(s1)CCCC2 79588581 YWOZNOKDMBVGLW-UHFFFAOYSA-N 314.414 2.953 30 40 DFEB CC/N=C(/NCc1noc(C)n1)N[C@@H](C)c1ccccc1Cl 88920784 ULMFOANLKHCAGM-JTQLQIEISA-N 321.812 2.848 30 40 DFEB C/N=C1/S/C(=C/c2ccc(Br)cc2)C(=O)N1C 408929517 KLRANVXTVNRHAN-ZZZNDOSKSA-N 311.204 2.981 30 40 DFEB N#C[C@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCCC2 3852178 VUVKZDBJXNEBRR-DIFFPNOSSA-N 309.394 2.775 30 40 DFEB biogenic C[C@@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CC[C@H]1O 573717340 FKMSGSJZVRTYFF-QMTHXVAHSA-N 301.777 2.967 30 40 DFEB Cc1cc([C@]2(C)NC(=O)N(Cc3cccc(C#N)c3)C2=O)c(C)o1 58193232 ADKYTRJFYLDSSO-SFHVURJKSA-N 323.352 2.735 30 40 DFEB CC(C)(C)C(=O)C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4990619 QIRNBUGDLRNFFZ-VGOFMYFVSA-N 308.294 2.906 30 40 DFEB N#CCN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 55378774 NRMLBKUKDDTRMR-UHFFFAOYSA-N 318.730 2.789 30 40 DFEB CO[C@@H](CNC(=O)[C@H](C)Oc1ccccc1C#N)c1ccccc1 56469241 TVHCSSAOBKKXAB-KSSFIOAISA-N 324.380 2.829 30 40 DFEB N/C(=N\Cc1nccs1)Nc1ccc(OC(F)(F)F)cc1 170907217 RITSCOREGICKPC-UHFFFAOYSA-N 316.308 2.969 30 40 DFEB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(C#N)cc1 3334235 ALKBRDPSVATTRC-UHFFFAOYSA-N 309.325 2.778 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCN(Cc3cccc(C#N)c3)C2)n1 69816869 BQQHSOVVAMAPNP-GOSISDBHSA-N 309.417 2.679 30 40 DFEB COc1cccc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)c1 8374229 DNTPXLDGAWDRAG-BQYQJAHWSA-N 312.373 2.699 30 40 DFEB aggregator Cc1cc(C)cc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 5012151 UPHYORBKUQPQMG-UHFFFAOYSA-N 318.380 2.896 30 40 DFEB Cn1cc([C@H]2CCCN2Cc2cn3ccccc3c2C#N)cn1 69972207 DEZYGGZHDZTIDN-QGZVFWFLSA-N 305.385 2.882 30 40 DFEB C=CCn1c(N)nnc1SCc1cc(Cl)c2c(c1)OCO2 71855168 BPTPJWLALYZYNQ-UHFFFAOYSA-N 324.793 2.721 30 40 DFEB Cc1ncc([N+](=O)[O-])n1Cc1ccc(C#N)cc1Br 97046758 PZTINCLTYAXFSF-UHFFFAOYSA-N 321.134 2.782 30 40 DFEB CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409233861 IDTZSANNZPICDX-NTEUORMPSA-N 307.309 2.731 30 40 DFEB C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1ncccc1C#N 75140119 XGGQGEOVFNGGCF-PBHICJAKSA-N 307.401 2.671 30 40 DFEB CC(C)COc1ccc(/C=N/N(CCC#N)C(N)=S)cc1 26505284 GQXZOIHKTQNKPW-VCHYOVAHSA-N 304.419 2.515 30 40 DFEB CCOC(=O)C(Cl)=NNc1ccc(Cl)cc1[N+](=O)[O-] 252478402 ALNGIPRGCSMJCK-UHFFFAOYSA-N 306.105 2.776 30 40 DFEB CCOC(=O)[C@]1(C#N)C(=O)CS/C1=N\c1ccccc1Cl 17023117 NIQUVYQDICZJFG-MTOJCTJASA-N 322.773 2.759 30 40 DFEB CCCCn1nnnc1CSc1nc(C)cc(C)c1C#N 12558011 JQNIDGIZIFURMT-UHFFFAOYSA-N 302.407 2.649 30 40 DFEB O/N=C1\C(c2ccccc2)=Nc2ncnn2[C@H]1c1ccccc1 4756438 NRSRWEZPLLUHSW-WASCAKKMSA-N 303.325 2.832 30 40 DFEB CN(CCC#N)C(=O)Cc1csc(Cc2ccc(F)cc2)n1 58282463 CHOCLDXEWDDEKE-UHFFFAOYSA-N 317.389 2.788 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1 36390362 NWTLPPHVKCEPOC-MBNYWOFBSA-N 319.371 2.704 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CNC(C)(C)c1ccc(F)cc1 69841405 KHBQPTDZZGBJLR-QGZVFWFLSA-N 305.397 2.705 30 40 DFEB N#C/C(=N\Nc1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1 4370067 XTXUIDQLMCGCSP-HYARGMPZSA-N 319.324 2.674 30 40 DFEB C[C@@H]1CCC[C@](C#N)(NC(=O)c2cccc3c2OCCO3)C1 96408496 ZNAFPKHRTUQYFO-PXAZEXFGSA-N 300.358 2.660 30 40 DFEB CCCCn1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225832482 MJJACCQWWWAVSB-UHFFFAOYSA-N 300.362 2.725 30 40 DFEB N#Cc1ccc2c(c1)CN(C(=O)c1ccncc1)[C@H]2c1cnco1 96086968 WWXNWUUSLIIJQF-QGZVFWFLSA-N 316.320 2.687 30 40 DFEB Cc1cccc(-c2c(S(C)(=O)=O)cnc(S)c2C#N)c1 95097906 CDZQXKSTOXUXSX-UHFFFAOYSA-N 304.396 2.621 30 40 DFEB C=CCOC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 16222535 KXWAQSRXSMKOFE-UHFFFAOYSA-N 323.348 2.945 30 40 DFEB N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1 1888944421 HPKGCTLWIRCGEW-UHFFFAOYSA-N 316.368 2.675 30 40 DFEB C=CCOC(=O)c1ccc(N2CCN(c3ccccc3)CC2)nc1 20404833 WRGLXGJSSCVYIK-UHFFFAOYSA-N 323.396 2.751 30 40 DFEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 48423972 RHBAKFKLNNQIQX-SSDOTTSWSA-N 320.754 2.940 30 40 DFEB COc1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cn1 17296777 PLDDDSUVGWCNPW-UHFFFAOYSA-N 322.324 2.906 30 40 DFEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)s1 6685475 HCHDVHLIBFWZQL-HVIDBACLSA-N 317.867 2.769 30 40 DFEB Cn1ccnc1S[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O 97047667 ROXWNUTWCHQOLF-CQSZACIVSA-N 312.398 2.579 30 40 DFEB CCOC(=O)Nc1ccc(NCc2cn(C)nc2C)cc1C#N 97051356 XWXQVYRVIHFLJW-UHFFFAOYSA-N 313.361 2.781 30 40 DFEB CC(C)Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409401260 AUNDKNLRHKIEQE-NXNVCVFFSA-N 324.380 2.615 30 40 DFEB FC(F)(F)Oc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 44928576 JKEQOFDVDGVIHD-IGCPIRJNSA-N 322.250 2.698 30 40 DFEB CCOC(=O)c1cnn(Cc2ncc(-c3ccccc3)o2)c1C#N 239351882 AAHVLTXOELCACB-UHFFFAOYSA-N 322.324 2.635 30 40 DFEB Cc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)c2ccccc2)cc1 252516181 QLRRMMWKULGTIO-BRWVUGGUSA-N 300.379 2.750 30 40 DFEB CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C 145475 IGKFXLWOEYMBOO-UHFFFAOYSA-N 315.354 2.752 30 40 DFEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2OC(F)F)C(=O)O1 2646930 FIDWZKBNRJKPJM-UZYOAWRESA-N 322.263 2.516 30 40 DFEB CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O 547971 HFDHOXWNDFGXLZ-YBFXNURJSA-N 323.352 2.642 30 40 DFEB CCC(=O)c1ccccc1OS(=O)(=O)c1cccc(C#N)c1 23743273 GTEFGRWRTSACDC-UHFFFAOYSA-N 315.350 2.919 30 40 DFEB CC(C)[C@@H](C)NC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 69418733 HXCGJMDKNAHEOE-OAHLLOKOSA-N 313.445 2.931 30 40 DFEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1F 69929888 SSWIEYSFLHNZRF-ROUUACIJSA-N 315.392 2.673 30 40 DFEB CCS[C@@H]1CC[C@@]1(O)CNc1nnc(CC)c(CC)c1C#N 95412128 ZVAPAKWRZFYCBA-GDBMZVCRSA-N 320.462 2.532 30 40 DFEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1cnc2ccccc2n1 89651368 NNIDNGNBBGBWIX-UHFFFAOYSA-N 324.365 2.611 30 40 DFEB C[C@@H]1CCC[C@@H](C)N1C1=NC(=O)[C@H](C#N)C2(CCCCC2)N1 37065720 DOGNENPWTOWWML-MCIONIFRSA-N 302.422 2.578 30 40 DFEB Cc1cccc(OCCN2C(=O)/C(=N\O)c3c(C)cccc32)c1 46085121 YYNROXKMXCYPIS-ZPHPHTNESA-N 310.353 2.907 30 40 DFEB COc1ccc(C2CCN(c3ccc(C#N)c(N)n3)CC2)cc1 582013172 CKTTVUFHRCMESC-UHFFFAOYSA-N 308.385 2.928 30 40 DFEB CC[C@H](C)Oc1c(Cl)cc(/C=N/n2cnnc2)cc1OC 6440712 AUINQUQJOUQKTP-DSSNYXJPSA-N 308.769 3.000 30 40 DFEB CC/N=C1/S[C@H](C(=O)Nc2cccc(C)c2)CC(=O)N1CC 100203545 KPTYMEWKWFMGDS-CMTMBAJVSA-N 319.430 2.663 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3[C@@H]4CC[C@@H]3C[C@H]24)cc1 102918176 WOLMIBMBHRRSSH-LSLCJTKZSA-N 304.415 2.695 30 40 DFEB N#Cc1ccc(NC[C@@H](O)c2ccc(OC(F)(F)F)cc2)nc1 57854968 GYCKQPKJEVOJIT-CYBMUJFWSA-N 323.274 2.997 30 40 DFEB CC(C)(C)n1nnnc1SCc1ccc(OCC#N)cc1 58429267 FBISQBLDFHLZPP-UHFFFAOYSA-N 303.391 2.623 30 40 DFEB C=CCOCCCC(=O)Nc1ccccc1N1CCC(O)CC1 76065519 ZVMYTSKDKBLKNP-UHFFFAOYSA-N 318.417 2.569 30 40 DFEB COc1ccc([C@@H](O)CNc2snc(Cl)c2C#N)cc1 48559097 KZJOGZCKHUXRGU-NSHDSACASA-N 309.778 2.822 30 40 DFEB CC[C@H](C)/C(O)=N/S(=O)(=O)c1cncc(Br)c1 49135864 RDEGBJHKDIOWIQ-ZETCQYMHSA-N 321.196 2.535 30 40 DFEB COc1ccc(-c2nnc([C@H](C)N(C)C[C@H](C)C#N)o2)cc1 65466493 HPZOVOYNDBUVSQ-NEPJUHHUSA-N 300.362 2.898 30 40 DFEB N#Cc1c(N)sc2c1CCN(c1ncnc3ccsc13)C2 8726601 KPLVEONCRHNXJZ-UHFFFAOYSA-N 313.411 2.769 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(F)c(F)c2)cc1 7946161 DLCMEUWLOKXAOS-RQZCQDPDSA-N 310.325 2.586 30 40 DFEB N#Cc1c(NC(=O)Cc2cccc(Cl)c2)nc2n1CCS2 72287813 OXMQWLUSADXGGF-UHFFFAOYSA-N 318.789 2.695 30 40 DFEB CCS[C@H]1CCCC[C@H]1NCC(=O)NC1(C#N)CCCCC1 97165601 WVTFAEPDFYUJPO-CABCVRRESA-N 323.506 2.983 30 40 DFEB N#CCN(CC#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl 89768366 XHCYFHYVRJTEPD-RYUDHWBXSA-N 308.168 2.973 30 40 DFEB CC(C)(C)OC(=O)c1ccc(Cn2cnc(C#N)c2C#N)cc1 97379984 GDWSBLCSQLRZER-UHFFFAOYSA-N 308.341 2.630 30 40 DFEB Cn1cc(N2CCC[C@H](Sc3ccc(C#N)cc3)C2=O)cn1 96424878 VFGWHOQXVIDFQN-HNNXBMFYSA-N 312.398 2.579 30 40 DFEB Cc1cccc(-c2n[nH]c(/N=C(\O)[C@H]3COc4ccccc43)n2)n1 96436111 HIRHSHVQZCSCHY-LBPRGKRZSA-N 321.340 2.939 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCCN3CCCC[C@H]23)c1 5923848 LEVXMDULTLHBDO-LIRJSKHBSA-N 317.389 2.984 30 40 DFEB O=C1c2ccccc2C(=O)C1/C(=N\c1nc[nH]n1)c1ccccc1 100937363 WGAUBJOXZRVWTR-QNGOZBTKSA-N 316.320 2.621 30 40 DFEB CCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 570379 BXQUKRIOMWGPFR-MRVPVSSYSA-N 307.444 2.968 30 40 DFEB CN1CC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O 32895928 YCHPCWYVABBGQJ-UHFFFAOYSA-N 305.337 2.619 30 40 DFEB CC1=CC(=O)C=C/C1=N/S(=O)(=O)c1c(C)cc(C)cc1C 102605776 FISWFONYIPHUFB-ICFOKQHNSA-N 303.383 2.827 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc2c(c1)OCO2 102967075 MELIVFHSVDOGAB-MNDPQUGUSA-N 322.324 2.606 30 40 DFEB CCCSCC(=O)[C@@H](C#N)C(=O)Nc1ccc(F)cc1F 103267443 TZMBPEUQWGMUBW-SNVBAGLBSA-N 312.341 2.755 30 40 DFEB CC1=NNC(=O)[C@@H]1[C@H](c1c(Cl)cccc1Cl)C(C#N)C#N 105488389 CIXAEPHPWAOFCO-NWDGAFQWSA-N 321.167 2.862 30 40 DFEB N#CCCN(Cc1cccnc1)C(=S)NC(=O)c1ccccc1 12651271 SQJNTWGLECEERY-UHFFFAOYSA-N 324.409 2.512 30 40 DFEB C=CCOC(=O)c1nnc2c(-c3ccccc3)c(C)nn2c1C 20633597 LEJGLVZCKDHIKJ-UHFFFAOYSA-N 308.341 2.751 30 40 DFEB N#Cc1ccc(CN(Cc2ccc(C(N)=O)cc2)C2CC2)c(F)c1 44595717 LREZPGDKKZIUKL-UHFFFAOYSA-N 323.371 2.961 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)c1cc(F)cc2[nH]cnc12 58272335 UCNYJSTTXBUPLF-UHFFFAOYSA-N 301.243 2.893 30 40 DFEB N#CCCN(CCC#N)C(=O)CNc1ccc(Cl)c(F)c1 95414052 QSPKNQHMHUNKDT-UHFFFAOYSA-N 308.744 2.547 30 40 DFEB CN(C)C(=NCC1(c2cccc(Br)c2)CC1)N(C)C 95964063 OIPIITDZFJKWQH-UHFFFAOYSA-N 324.266 2.960 30 40 DFEB Cc1noc(C)c1[C@H](C)CNc1nccc(C#N)c1[N+](=O)[O-] 95973077 OFTGFBCKALSEFX-MRVPVSSYSA-N 301.306 2.682 30 40 DFEB CCc1cc(NC(=O)CCSc2ccc(C#N)cc2)[nH]n1 89486549 DBHRJNHANJPTGK-UHFFFAOYSA-N 300.387 2.965 30 40 DFEB C=C(Br)COC(=O)c1cc2ccccc2[nH]c1=O 187646896 STJFDVPQWXEYBC-UHFFFAOYSA-N 308.131 2.594 30 40 DFEB CCCN(CCC)Cc1cc(C(=O)N[C@@H](CC)CC#N)no1 521393937 GBNQQAODGJVLCZ-ZDUSSCGKSA-N 306.410 2.719 30 40 DFEB N#Cc1c(F)cccc1NCCNC(=O)NCc1ccccc1 32934652 AYMDYYVCDHTZFO-UHFFFAOYSA-N 312.348 2.609 30 40 DFEB Cc1ccc(Nc2nnc([C@@H](C#N)NC(=O)C(C)C)s2)cc1 71195140 TWALYFYQXMVYFU-GFCCVEGCSA-N 315.402 2.927 30 40 DFEB C=CCOC[C@@H]1CN(Cc2ccsc2)Cc2ccnn2C1 96189007 QQLOIQWDAVLFCB-OAHLLOKOSA-N 303.431 2.779 30 40 DFEB CC(C)(C)CCCNC(=O)C(=O)Nc1ccc(CC#N)cc1 96418153 KCXRIEJWFPFDRK-UHFFFAOYSA-N 301.390 2.634 30 40 DFEB O/N=C(\c1ccccc1)c1nonc1/C(=N/O)c1ccccc1 4535791 KRWKSVJLWIAYIS-HBKJEHTGSA-N 308.297 2.523 30 40 DFEB Cc1cccc(C)c1NC(=O)CO/N=C(/N)c1ccc(F)cc1 29464271 LNFXAYRJTYJIQU-UHFFFAOYSA-N 315.348 2.718 30 40 DFEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1cc2cc(F)ccc2o1 102317526 QLNNVKFHWCXZOB-GFCCVEGCSA-N 323.283 2.928 30 40 DFEB COc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)cc1 103503986 ISQVATPCTFFQDF-MRXNPFEDSA-N 308.337 2.965 30 40 DFEB CCOC(=O)/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1Cl 100415149 AIKIUUOPOBDUPQ-ZROIWOOFSA-N 306.105 2.776 30 40 DFEB C=CCOC(=O)c1c(N)n(CC=C)c2nc3ccccc3nc12 2322073 DVMSVVNCQZLIMQ-UHFFFAOYSA-N 308.341 2.696 30 40 DFEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OCC#N 6210422 OXOLCLLZNUGVKQ-YBFXNURJSA-N 321.340 2.920 30 40 DFEB O/N=C/c1cccn1-c1ccc(I)cc1 15837336 RWESAIFFVZNMQY-MDWZMJQESA-N 312.110 2.890 30 40 DFEB C=C(Br)CN(C)[C@H](CO)c1ccc(OC)cc1 71904929 JMCNIAQMBQIRNU-CYBMUJFWSA-N 300.196 2.569 30 40 DFEB C[C@H]1c2cccn2CCN1CCC(=O)Nc1sccc1C#N 21579372 CHYVGKHNNNBCJV-LBPRGKRZSA-N 314.414 2.827 30 40 DFEB CCOc1ccc2c(c1)C[C@H](C(=O)[C@@H](C#N)c1ccccn1)CO2 72270442 NQZMUWWUHDNKPP-HOCLYGCPSA-N 322.364 2.908 30 40 DFEB Cc1cc(CC(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)no1 74220421 CLXQBSIXPFAPNI-IRXDYDNUSA-N 309.369 2.824 30 40 DFEB CC(=O)OC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 2362804419 ZPWBNIXWOCEYDB-UHFFFAOYSA-N 302.179 2.538 30 40 DFEB CCCN1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1 96403576 NWFFAWFKRNBBJH-UHFFFAOYSA-N 300.406 2.896 30 40 DFEB COc1cccc(C2=NO[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)c1 5029361 YHTFAKPZRJYQCT-QGZVFWFLSA-N 321.336 2.699 30 40 DFEB O=C(O)CC1=C(c2ccccc2)[C@](O)(c2ccccc2)CC1=O 5542505 CVXVASZAXUJKJP-LJQANCHMSA-N 308.333 2.776 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1 7646850 WRLLMOAUODYLER-RRFJBIMHSA-N 312.369 2.866 30 40 DFEB Cc1csc([C@H](C#N)C(=O)COc2ccccc2[N+](=O)[O-])n1 7782520 SFKVAPIHVUSUBH-SNVBAGLBSA-N 317.326 2.615 30 40 DFEB N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CC=CCC3)CC2)cc1 29985291 XZELZQVXCAMEMT-IBGZPJMESA-N 323.440 2.949 30 40 DFEB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1ccc(C#N)cc1 65519565 PDWXGLUUUCUKJP-DYVFJYSZSA-N 305.381 2.926 30 40 DFEB CN(c1ncnc2c1cnn2CCC#N)[C@@H]1CCc2ccccc21 65519952 INATVAMMVFMAMQ-MRXNPFEDSA-N 318.384 2.864 30 40 DFEB Cc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@H]3c1ccco1 5345990 XKOOKZDICHBCBE-CQSZACIVSA-N 322.324 2.557 30 40 DFEB N/C(=N/C[C@@H](c1cccs1)N1CCCC1)NCc1ccco1 72280328 ZOFNKYTXOISFSZ-AWEZNQCLSA-N 318.446 2.583 30 40 DFEB C=CCNC(=O)CSc1ccc(C#N)c(C(F)(F)F)c1 95997473 YOEGGKXVVVYYKW-UHFFFAOYSA-N 300.305 2.971 30 40 DFEB Cc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218609307 QLRRMMWKULGTIO-BBWFWOEESA-N 300.379 2.750 30 40 DFEB C=CCOC[C@H]1CN(Cc2ccc(F)cc2)Cc2ccnn2C1 96059227 AJHAWWNYKBDSSD-INIZCTEOSA-N 315.392 2.857 30 40 DFEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)C1CC=CC1)CC2 96071944 BWUKPUMXMALAIV-GOSISDBHSA-N 302.418 2.512 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccoc1C)C2 96056905 SOQHJAQSHHUIGW-AEFFLSMTSA-N 319.401 2.802 30 40 DFEB COc1cccc([C@@H](CNC(=O)c2cccc(C#N)c2)OC)c1 96389764 TUOZHONFKOBHRP-QGZVFWFLSA-N 310.353 2.684 30 40 DFEB N#Cc1cccc(C(=O)NCc2nccnc2-c2ccoc2)c1 575621568 ZCMLCKYKHNLGLJ-UHFFFAOYSA-N 304.309 2.538 30 40 DFEB O=C(NCC#Cc1ccccc1)N1CCCC[C@@H]1c1cn[nH]c1 104378081 RJNASDAJZOANRJ-QGZVFWFLSA-N 308.385 2.698 30 40 DFEB C#CCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600691 AWNBNWCDLIBJGU-UHFFFAOYSA-N 306.274 2.853 30 40 DFEB CN1CCN(Cc2cccc(C(=O)c3cccc(C#N)c3)c2)CC1 22027989 MBBDEYSQGHUTQW-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc2c(s1)CCC2 12888346 GHOWDBDHRYVUET-JTQLQIEISA-N 313.382 2.909 30 40 DFEB O=C(O)[C@H]1CS[C@@H](c2ccc(C#Cc3ccccc3)cc2)N1 13839802 FMMCEXVCWYTNEH-SJORKVTESA-N 309.390 2.875 30 40 DFEB Cc1nnc(C)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 6687180 QMQIBARSXXEQFJ-CXUHLZMHSA-N 311.301 2.945 30 40 DFEB CCOc1ccccc1/C=N/n1c(S)nnc1C(F)(F)F 6913692 HQRLQTQXUVEGMD-FRKPEAEDSA-N 316.308 2.867 30 40 DFEB CSc1nc(NC[C@H](C)O)c(C#N)c(-c2ccccc2)n1 19820768 KHYCIWXCGJJMLP-JTQLQIEISA-N 300.387 2.530 30 40 DFEB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)N[C@H](C)CC#N 97047253 OTNGSRNISWYNAM-BDAKNGLRSA-N 316.327 2.584 30 40 DFEB C=CCOCCCC(=O)N1C[C@H]2CCCN2Cc2ccccc21 78949537 ZQXWHIUUZDPPQP-QGZVFWFLSA-N 314.429 2.980 30 40 DFEB Cc1cc(OCc2ncn(-c3ccccc3)n2)c(C#N)c(C)n1 95983255 VGYUFXFUVOWKNW-UHFFFAOYSA-N 305.341 2.730 30 40 DFEB C[C@H](CC#N)Sc1ccccc1NC(=O)Cn1ccnc1 95953640 YYXFOXSENGQUCK-GFCCVEGCSA-N 300.387 2.916 30 40 DFEB COc1ccc(C#N)c(NS(=O)(=O)c2cc(C)oc2C)c1 95988612 RGNTYSYHXOCHFJ-UHFFFAOYSA-N 306.343 2.578 30 40 DFEB CC[C@](C)(O)CN(Cc1ccccc1)C(=O)c1cc(C#N)c[nH]1 190478830 AZYUZTXCOKKXHR-SFHVURJKSA-N 311.385 2.690 30 40 DFEB C#CC[C@H](OC(=O)c1oc(-c2cnn(C)c2)nc1C)C(C)(C)C 195572004 MVHUFDIKCGCREI-ZDUSSCGKSA-N 315.373 2.978 30 40 DFEB CC(C)(C)CS(=O)(=O)/N=C(\O)c1ccc(-n2ccnc2)cc1 96493300 YRSWGKKAGGGORG-UHFFFAOYSA-N 321.402 2.553 30 40 DFEB Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)C(=O)N[C@@H](C)CC#N 97047250 OTNGSRNISWYNAM-DTWKUNHWSA-N 316.327 2.584 30 40 DFEB N#Cc1c(F)cccc1NCc1ccnc(N2CCOCC2)c1 26717479 IUKUWPGWWIQBHD-UHFFFAOYSA-N 312.348 2.541 30 40 DFEB C[C@@]1(c2cccs2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 53863078 BLDJUBZSZPOSLT-INIZCTEOSA-N 311.366 2.587 30 40 DFEB CO[C@H](CNC(=O)[C@@H](C)Oc1ccccc1C#N)c1ccccc1 56469247 TVHCSSAOBKKXAB-RDTXWAMCSA-N 324.380 2.829 30 40 DFEB C#CCOc1ccc(CCNC(=O)CCc2ccccc2O)cc1 58264806 ZPBJDLRQTDBICU-UHFFFAOYSA-N 323.392 2.696 30 40 DFEB C=CCNC(=O)Nc1ccc(OC)c(OCCN(CC)CC)c1 58330791 ILUFEMOQFXXTRL-UHFFFAOYSA-N 321.421 2.723 30 40 DFEB Cc1ccc(-c2nc(CO/N=C(/N)c3cccs3)no2)cc1 58404369 LLYYOZADJRYCLQ-UHFFFAOYSA-N 314.370 2.944 30 40 DFEB C=CCN(CCN1C(=O)CCC1=O)Cc1ccc(Cl)s1 48308565 PFDNYHLXHRWOCE-UHFFFAOYSA-N 312.822 2.539 30 40 DFEB CN1CCN(Cc2ccc(C(=O)c3cccc(C#N)c3)cc2)CC1 22027880 YHFQOTBKKYQIRV-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB C/C(CC(C)C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 5446044 GJYFQHYDGYURPQ-SDNWHVSQSA-N 313.379 2.604 30 40 DFEB CC(C)N(CCNC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(C)C 8128649 XVZUKNPLUSCBGU-OAHLLOKOSA-N 317.433 2.561 30 40 DFEB O=C(/C=C/c1ccc2c(c1)OCCO2)NCC#Cc1ccccc1 71795995 RCNAJPTVJMBCCL-PKNBQFBNSA-N 319.360 2.639 30 40 DFEB CC/N=C(/NCCc1c(C)noc1C)N1CCc2ccccc21 97013717 QCXWMPCKWAIQOO-UHFFFAOYSA-N 312.417 2.862 30 40 DFEB Cc1c(CN[C@@H](C)C[C@@H](O)c2ccc(F)cc2)cc(C#N)n1C 95448895 JTNXHTWHGABWDX-KPZWWZAWSA-N 315.392 2.946 30 40 DFEB CSc1ccc(NS(=O)(=O)Cc2ccc(C#N)cc2)cn1 95447996 HPFOJMSTKSTNLT-UHFFFAOYSA-N 319.411 2.617 30 40 DFEB COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1C 32586429 IXQQDJKQCZKJFW-UHFFFAOYSA-N 302.355 2.676 30 40 DFEB Cc1ccnc(NS(=O)(=O)c2cccc(Cl)c2C#N)c1 73314124 DZYQQYMFWFNSCJ-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB COc1ccccc1O[C@H](C)CNC(=O)c1cccc(CC#N)c1 81098862 DCWGWRLDRBWUMA-CQSZACIVSA-N 324.380 2.959 30 40 DFEB Cn1cc(C#N)cc1C(=O)OCc1ccc(OC(F)F)cc1 96459746 FKRJBNTXGMJGBH-UHFFFAOYSA-N 306.268 2.855 30 40 DFEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2CCOCc1ccccc1 97953684 ZFUUYISCKWWXPC-FHWLQOOXSA-N 317.429 2.638 30 40 DFEB Cn1c(C(C#N)=NNc2ccccc2[N+](=O)[O-])nc2ccccc21 257346443 GHDPWUNXMMEQNC-UHFFFAOYSA-N 320.312 2.821 30 40 DFEB C=CCN(Cc1ccc(Cl)s1)C[C@H](O)Cn1cccn1 51232507 WEWFCXLWDVRBQA-LBPRGKRZSA-N 311.838 2.647 30 40 DFEB COc1cccc([C@@H](C#N)NC(=O)c2ccsc2)c1OC 69844567 RLWXWVCOLWRAIE-GFCCVEGCSA-N 302.355 2.760 30 40 DFEB C=C(C)CN(C)S(=O)(=O)c1ccccc1Br 92895413 TVUBYHBDGCZUIV-UHFFFAOYSA-N 304.209 2.646 30 40 DFEB COc1ccc2ccccc2c1/C=N/Nc1ccc2nncn2n1 2685649 MSNJQCUWGCQXMT-VCHYOVAHSA-N 318.340 2.732 30 40 DFEB Cc1c(C(=O)Nc2nn(C)cc2C#N)cccc1-c1ccccn1 95438229 ICXRIEMFSWIICZ-UHFFFAOYSA-N 317.352 2.915 30 40 DFEB CC1=C(C)C(=O)C(CC2=C(C)C(=O)C(C)=C(C)C2=O)=C(C)C1=O 1702413 VBWHDJGQNNCNPU-UHFFFAOYSA-N 312.365 2.986 30 40 DFEB C=CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2ccccc21 10338790 PFPNTDZIJBDTBV-UHFFFAOYSA-N 312.756 2.992 30 40 DFEB C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H]2CC[C@H](C2=C(C)C)[C@@H]1C(=O)O 102352641 ZICYFJFBRYHUNY-XOUADPBQSA-N 317.429 2.988 30 40 DFEB Cc1ccc(-n2nnc(C(=O)/C=C/c3cnn(C)c3)c2C)cc1 58217836 UZKZEDGCJOWVIG-RMKNXTFCSA-N 307.357 2.514 30 40 DFEB Cc1c(C(=O)NCc2ccc(C#N)cc2)oc2c1C(=O)CCC2 49654711 KVWWZSHQSLZVOV-UHFFFAOYSA-N 308.337 2.909 30 40 DFEB CC(C)(C)[C@](O)(Cn1cncn1)[C@H]1O[C@H]1c1ccc(Cl)cc1 5229954 YVNIRBJLXROXNQ-DZKIICNBSA-N 321.808 2.849 30 40 DFEB C=C(Cl)CNC(=O)N[C@H](C)c1ccc(-n2cccn2)cc1 72304207 QDTDRKFWDCTRRW-GFCCVEGCSA-N 304.781 2.985 30 40 DFEB CC(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(C#N)cn2)cc1 75127848 UCTAISDWGBHSAG-WEVVVXLNSA-N 306.325 2.564 30 40 DFEB C=C(C)CN(CC)C(=O)Cn1nc(C)c(Br)c1C 79708411 BPULAPHBWUEUQL-UHFFFAOYSA-N 314.227 2.687 30 40 DFEB N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@@H](CC(N)=O)C1 96466646 UUHZDSPSEQKXIK-JTQLQIEISA-N 311.307 2.669 30 40 DFEB N#Cc1ccc(N2CC[C@@H](Sc3nccs3)C2=O)cc1 64661481 CLGAECYPSGNBED-GFCCVEGCSA-N 301.396 2.912 30 40 DFEB C#CCN1CCC(C(=O)Nc2c(C(C)=O)oc3ccccc23)CC1 97103616 AVUDZNXHANSSTM-UHFFFAOYSA-N 324.380 2.919 30 40 DFEB C#CCN(CC(F)(F)F)C(=O)/C=C/c1ccccc1[N+](=O)[O-] 40555274 NHWXGKIURCSJRQ-BQYQJAHWSA-N 312.247 2.632 30 40 DFEB CCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 7605530 OUCMXZNBBWPMJN-UHFFFAOYSA-N 322.777 2.888 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1 17843186 AXOJUWRBWOTOLE-GOSISDBHSA-N 309.413 2.559 30 40 DFEB N#Cc1ccccc1N1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 46849232 NJTLXHYKGSNPJL-MRXNPFEDSA-N 309.413 2.953 30 40 DFEB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1cccc(C#N)c1 62639951 PKYMJRKCZJHNFM-CXAGYDPISA-N 305.381 2.926 30 40 DFEB CS(=O)(=O)c1ccc(F)c(NCc2ccc(C#N)cc2)c1 12947755 PMPSJOOTUVMZID-UHFFFAOYSA-N 304.346 2.713 30 40 DFEB CC1=NN=C(C)C1=NNc1ccc(Br)cc1C(=O)O 20102446 CLUHFKUVKJWDTM-UHFFFAOYSA-N 323.150 2.766 30 40 DFEB C[C@@H](CC#N)Sc1ccccc1NC(=O)Cn1ccnc1 95953639 YYXFOXSENGQUCK-LBPRGKRZSA-N 300.387 2.916 30 40 DFEB C=CC1CCN(C(=O)NCc2cccc(NC(C)=O)c2)CC1 89265559 KQZLYEVBFDBEHW-UHFFFAOYSA-N 301.390 2.753 30 40 DFEB CCCCCCCc1nnc(SCC(=O)NC2CC2)n1C 408560872 PZFSAFJMYJMIEP-UHFFFAOYSA-N 310.467 2.699 30 40 DFEB Cc1cccc(S(=O)(=O)/N=C(\O)CCc2cscn2)c1 73087060 LYJOOBBKYPFWEY-UHFFFAOYSA-N 310.400 2.730 30 40 DFEB C[C@@]1(/C(O)=N/S(=O)(=O)c2ccccc2)CC1(Cl)Cl 48403766 SHCAREPLLBQQJM-JTQLQIEISA-N 308.186 2.916 30 40 DFEB COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccs2)c1 5408858 PZXNEULCFZWPQP-CYBMUJFWSA-N 315.350 2.623 30 40 DFEB Cc1ccc(-c2ccc(/C=N\Nc3nncn3N)o2)cc1Cl 15944750 OZNDODMZFLKYMU-IDUWFGFVSA-N 316.752 2.660 30 40 DFEB N#Cc1c(N2CCOCC3(CCC3)C2)cccc1-n1cccn1 579128883 SYEGUGUBMOHENK-UHFFFAOYSA-N 308.385 2.751 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cc(C3CC3)on1)C2 1565555117 SLJGOYSXWAXZDP-GOSISDBHSA-N 315.417 2.809 30 40 DFEB C=CCNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 8782933 HHCGWIBDESNGET-UHFFFAOYSA-N 304.353 2.850 30 40 DFEB COc1cc(C(=O)Nc2ccc(C#N)cc2)cc(OC)c1OC 492229 GUOKYMGFPUHLAB-UHFFFAOYSA-N 312.325 2.836 30 40 DFEB N#Cc1[nH]c(=O)n(Cc2ccccc2)c1NCc1ccccc1 47843824 WTUGULJHOCUDMI-UHFFFAOYSA-N 304.353 2.708 30 40 DFEB in-vitro CC(C)c1nnc(SCC(=O)Nc2ccc(C#N)cc2)o1 20034569 TURLOKOSPJIBHT-UHFFFAOYSA-N 302.359 2.795 30 40 DFEB CCOC(=O)N1CCC(=NNc2nncc3ccccc23)CC1 7785943 HEDZCEKISQERKL-UHFFFAOYSA-N 313.361 2.650 30 40 DFEB CC(C)C(=O)NC1CCN(c2cccc(Cl)c2C#N)CC1 71811020 VXXDVTTWBKGQKP-UHFFFAOYSA-N 305.809 2.953 30 40 DFEB CC(C)c1nc2n(n1)C[C@@H](NCc1cc(C#N)ccc1F)CC2 71871808 YWYKRODXEQKKSH-AWEZNQCLSA-N 313.380 2.517 30 40 DFEB C=C(Cl)CN1CCC[C@H]([C@H](C)NC(=O)NC(C)(C)C)C1 71915925 BUHBIWCJLCVYGB-STQMWFEESA-N 301.862 2.937 30 40 DFEB Cc1cccc2c(NCCNC(=O)c3ccco3)c(C#N)cnc12 72296197 PZWPTXGXELAZTK-UHFFFAOYSA-N 320.352 2.850 30 40 DFEB Cc1ccc(-c2ncc(C(=O)n3ncc(C#N)c3N)s2)c(C)c1 61622769 YIPAXNROVOEKRX-UHFFFAOYSA-N 323.381 2.766 30 40 DFEB CC/N=C(/NCCc1ccccn1)N(C)Cc1cccs1 96406090 LBSVCMMNPCLAGZ-UHFFFAOYSA-N 302.447 2.783 30 40 DFEB COc1ccc(-n2nc(C#N)c(N(C)C3CCCCC3)n2)cc1 256048336 SHDNQQYMJVNHQK-UHFFFAOYSA-N 311.389 2.916 30 40 DFEB C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N(C)[C@@H](C)c1cccnc1 281705706 CYDLZUBMBBWMCZ-BPUTZDHNSA-N 303.406 2.765 30 40 DFEB CC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2c2ccccc2)[C@@]31C#N 6830070 KMIWLYIHGYEEEC-GPYXMWEOSA-N 320.352 2.735 30 40 DFEB COc1ccc([C@@H]2CCCCCN2CC(=O)NCCC#N)cc1 22011658 NYBYMDWIVVMZOJ-KRWDZBQOSA-N 315.417 2.642 30 40 DFEB C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(OC)cc1 2136599 GEPVKIMZGROPKJ-DHZHZOJOSA-N 316.426 2.784 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)CC[C@@H]2CCCO2)c(C)c1 48476846 ISKNYIIGFOGNJV-ZDUSSCGKSA-N 311.403 2.908 30 40 DFEB COC(=O)[C@@H](NC(=O)c1cccc(CC#N)c1)c1ccc(C)cc1 84148629 OQXVPXZBJITLAG-KRWDZBQOSA-N 322.364 2.705 30 40 DFEB Cc1cccc(C)c1C/C(O)=N/S(=O)(=O)c1cccnc1 97147441 HXPSFXHPFJBJIN-UHFFFAOYSA-N 304.371 2.586 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CNC1(c2cccc(Cl)c2)CC1 97230701 JTABGXABLMZPIM-MRXNPFEDSA-N 319.836 2.973 30 40 DFEB Cc1nc2scc(C)n2c1/C=N/Nc1cc(Cl)ncn1 95455286 IZZMGRZCTHNQMD-AYSLTRBKSA-N 306.782 2.902 30 40 DFEB CCN1CCN(C[C@@H](C)CNc2c(F)cc(C#N)cc2F)CC1 189447823 JBCDJKYPHXNRLC-ZDUSSCGKSA-N 322.403 2.522 30 40 DFEB C[C@@H](CCc1cccn1C)NC(=O)NCc1cccc(C#N)c1 96439203 PHSJWGDLXOQZFX-AWEZNQCLSA-N 310.401 2.717 30 40 DFEB N#Cc1ncn(Cc2coc(-c3c(F)cccc3F)n2)c1C#N 97146339 YXPUOQCTWMZATN-UHFFFAOYSA-N 311.251 2.608 30 40 DFEB Cc1cnc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cn1 31080859 FLZVRLSGAIWAHW-UHFFFAOYSA-N 314.348 2.832 30 40 DFEB N#CCCCSc1nnc(Cc2ccc3c(c2)OCO3)o1 4890651 JIIKUGGCQJTMRH-UHFFFAOYSA-N 303.343 2.785 30 40 DFEB Cc1nnc(NCCCN2CCc3ccccc32)c(C#N)c1C 26731064 CCYBJPHNLOSFDJ-UHFFFAOYSA-N 307.401 2.830 30 40 DFEB N#Cc1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1 3357761 DCLZCMRNHGKOTB-UHFFFAOYSA-N 305.337 2.703 30 40 DFEB N#Cc1cccc(COC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)c1 12944209 BKNTUVKKSBSOBN-HNNXBMFYSA-N 324.311 2.867 30 40 DFEB CC(=O)Nc1ccccc1OCC(=O)Nc1ccc(CC#N)cc1 5280977 VZEHIECLQZGHOL-UHFFFAOYSA-N 323.352 2.729 30 40 DFEB CC(C)(CC(=O)O)CC(=O)Nc1sc2c(c1C#N)CCC2 16482407 AFIFHSKIAGQJPZ-UHFFFAOYSA-N 306.387 2.938 30 40 DFEB Cc1ccc(C#N)cc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 72230599 HUGJUHZRCNRFHK-DLBZAZTESA-N 307.353 2.647 30 40 DFEB Cc1nc([C@H]2CCCN(c3ncc(C#N)cc3Cl)C2)no1 72285211 UJMFCOLLBWBWMX-NSHDSACASA-N 303.753 2.682 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)C1=CCCC1)C2 96039723 AZJACQMXWPMDDE-FUHWJXTLSA-N 305.418 2.697 30 40 DFEB N#Cc1ccc(NCCS(=O)(=O)c2ccccc2)c(F)c1 91460430 FENSVRRKJSEWSV-UHFFFAOYSA-N 304.346 2.583 30 40 DFEB CN(CC#CCNC(=O)CCc1ccccc1)Cc1ccccc1 85470617 KXOICOYRELXXTJ-UHFFFAOYSA-N 320.436 2.871 30 40 DFEB NS(=O)(=O)c1ccc(/N=C/c2ccc3c(c2)CCC3)cc1 6133708 JFROGSQZZNCYAX-WOJGMQOQSA-N 300.383 2.573 30 40 DFEB N#Cc1cccc(C(=O)N2CCC[C@@H](Oc3ccncc3)C2)c1 575606406 VPNQTPDDHNPXDR-QGZVFWFLSA-N 307.353 2.637 30 40 DFEB Cc1cc([N+](=O)[O-])cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1O 102417427 HHJZIOXTBGIFTQ-VIZOYTHASA-N 317.257 2.973 30 40 DFEB N#Cc1ccc(N2CCC[C@H](N3CCCC3)C2)c([N+](=O)[O-])c1 48275073 XJNBYUATWPFBOD-AWEZNQCLSA-N 300.362 2.531 30 40 DFEB N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 5025897 AQJMLUKDEGQQSR-UHFFFAOYSA-N 319.704 2.726 30 40 DFEB COC(=O)c1sc(N/N=C/c2ccc(OC)cc2)nc1C 4422500 LHAJXHMQKVFRGF-OVCLIPMQSA-N 305.359 2.693 30 40 DFEB CSCCC/N=C(/NCc1cc(C)on1)NC1CCCC1 73844275 FJOFMHBCODGYNT-UHFFFAOYSA-N 310.467 2.714 30 40 DFEB C#CCOc1ccc(NC(=O)N[C@@H]2CCC[C@@H]3OCC[C@@H]32)cc1 89261871 DJLJZZHBLAHHNG-ZACQAIPSSA-N 314.385 2.778 30 40 DFEB C[C@@]1(c2c(F)cccc2F)C[C@H]1NC(=O)c1cc(C#N)c[nH]1 95406951 FACZKWZMUYBJQX-CZUORRHYSA-N 301.296 2.625 30 40 DFEB C[Si](C)(C)CCOCn1nc(Br)cc1C#N 953069160 YTEFTBJVQRKIMM-UHFFFAOYSA-N 302.248 2.830 30 40 DFEB C=CCn1cc(C(=O)NC(C)(C)C(=O)OC)c2ccccc21 57432545 DELFMJSCLXLQFD-UHFFFAOYSA-N 300.358 2.509 30 40 DFEB C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CCC(=O)O2 8616829 HRUQCNZVKJAMRO-CDMOGMFXSA-N 316.397 2.561 30 40 DFEB biogenic C=CCN1C(=O)N/C(=C/c2ccc(Br)s2)C1=O 409125903 DEQIBAQVWUDNJL-SOFGYWHQSA-N 313.176 2.589 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCCN2Cc2ccccc2C#N)n1 69629489 MFGCNELWZZWLOA-GOSISDBHSA-N 309.417 2.821 30 40 DFEB COc1cc(/C=N/O)c(Br)c(Br)c1O 16194703 NKDRSPBSYKDMKZ-QDEBKDIKSA-N 324.956 2.734 30 40 DFEB CCN(CC(=O)NCc1cccs1)c1cccc(F)c1C#N 7902943 LSPZTXNWEJTBFN-UHFFFAOYSA-N 317.389 2.902 30 40 DFEB CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H]2c2cccc(C#N)c2)c[nH]1 89984834 QUVBXXAJBNVAAJ-HUUCEWRRSA-N 323.352 2.805 30 40 DFEB COc1ccccc1N1CC[C@@H](CNc2ncccc2C#N)C1 97198006 PFVKYELFWFGFBC-AWEZNQCLSA-N 308.385 2.900 30 40 DFEB N#C[C@@H](NC(=O)c1ccc(Oc2ccccc2)o1)[C@H]1CCOC1 95407183 JLORTKKCQFSUJN-GXTWGEPZSA-N 312.325 2.730 30 40 DFEB CSc1nnc(C)c(=O)n1/N=C/c1ccc(C(C)(C)C)cc1 41104841 KCTCNZUPJOYIKX-LICLKQGHSA-N 316.430 2.848 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc(F)cc1 96532131 UMFKXGVHTVFMNX-UHFFFAOYSA-N 310.375 2.802 30 40 DFEB C[C@]1(c2ccccc2F)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 58191054 NAPHKFAXPLWLHB-GOSISDBHSA-N 323.327 2.665 30 40 DFEB C/C(=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCN(c2ccccn2)CC1 2087257 FICVESBZWGMBSB-UIIKTZNJSA-N 311.429 2.723 30 40 DFEB biogenic COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ncnn21 222539 LEJFEFIOCWZDAR-INIZCTEOSA-N 324.384 2.945 30 40 DFEB N#Cc1ccc(CN2CC[C@@]3(CCOC3)C2)c(Br)c1 96496418 FXFYXZUWCUZDJF-OAHLLOKOSA-N 321.218 2.933 30 40 DFEB CC(C)/N=c1\ccccn1C(=O)[C@H](C)Oc1ccccc1C#N 30113082 OSCOUYDCNDOFCD-SHUBJWRZSA-N 309.369 2.777 30 40 DFEB Cc1nc(-c2cccc(C(=O)[C@@H](C#N)c3ccccn3)c2)no1 76089811 BHDOKFLJNXGUAT-AWEZNQCLSA-N 304.309 2.930 30 40 DFEB C[C@@H](C#N)CN(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1 58407651 QOFKCIIQEYIBAV-VIFPVBQESA-N 306.309 2.576 30 40 DFEB CN(C(=O)c1cccc(C#N)c1)C1CCN(c2ccccn2)CC1 58167727 LSEIGNGDXBQPDM-UHFFFAOYSA-N 320.396 2.694 30 40 DFEB N#Cc1ccc(OCC(=O)NCCc2ccc(Cl)cc2)cc1 3221693 XZXHQUPMJFTIMM-UHFFFAOYSA-N 314.772 2.949 30 40 DFEB N#CCC[C@H](C#N)CN1CCCN(Cc2ccc(F)cc2)CC1 36425602 MZGHVHOIGIEBBH-QGZVFWFLSA-N 314.408 2.777 30 40 DFEB COc1ccc(/C=N/c2sc(C)c(C)c2C(N)=O)cc1O 96570043 SVERXHVLHOKIQO-REZTVBANSA-N 304.371 2.929 30 40 DFEB CCc1sc([C@@H](C)NS(=O)(=O)[C@@H](C#N)CC)cc1C 89280318 RFGMRZFRFVSBLM-GHMZBOCLSA-N 300.449 2.902 30 40 DFEB CC/N=C(/NCC1CCN(Cc2cccs2)CC1)NC1CC1 75127828 OAYMGXJISXLMEY-UHFFFAOYSA-N 320.506 2.678 30 40 DFEB Cc1ccc(OCc2cccc(C(=O)NC[C@@H](C)C#N)c2)cn1 79310214 GFVUNQYRHDVGHU-ZDUSSCGKSA-N 309.369 2.859 30 40 DFEB N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCCC1 256047735 OGPSCKTYKKVBQQ-UHFFFAOYSA-N 318.178 2.502 30 40 DFEB CCCCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1C 226857633 ULXUQMKXOZLRPA-UHFFFAOYSA-N 313.419 2.942 30 40 DFEB COc1cc(/C=C/C(=O)c2ccc(C)o2)ccc1OCC(=O)O 12804836 VQPFNHFYLYNDGV-GQCTYLIASA-N 316.309 2.956 30 40 DFEB C=CCn1c(SCC(=O)NC)nnc1-c1ccc(Cl)cc1 6071298 LAVQTFLQEDUKGD-UHFFFAOYSA-N 322.821 2.623 30 40 DFEB COc1ccccc1S(=O)(=O)Nc1ccc(F)cc1C#N 95995700 CWMGBHPYCFKPIS-UHFFFAOYSA-N 306.318 2.507 30 40 DFEB COCCn1c(C)cc(/C=N/Nc2ncccc2[N+](=O)[O-])c1C 409102378 SIYDUUHHUQKFSC-LICLKQGHSA-N 317.349 2.501 30 40 DFEB COc1ccc(-c2ccc(/C=N/OC(C)=O)o2)cc1[N+](=O)[O-] 85346729 HJKWAVOATNQVFH-OVCLIPMQSA-N 304.258 2.760 30 40 DFEB COc1ccccc1-n1nc(C#N)c(N(C)Cc2ccccc2)n1 256047499 MTEBMLMAKSIGMQ-UHFFFAOYSA-N 319.368 2.784 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CSC[C@H](O)c1ccccc1 58264128 YXKJEMMJXQNMDK-GOEBONIOSA-N 306.431 2.508 30 40 DFEB C/C(=N/NC(N)=S)c1cc2c(ccc3ccccc32)oc1=O 495801 RVSBXXRKYHTGAZ-NVMNQCDNSA-N 311.366 2.503 30 40 DFEB CC/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccc(O)cc1 5399183 SAYDGLMIEUCXMB-XMHGGMMESA-N 324.340 2.566 30 40 DFEB C=CCc1cc(C)ccc1OC[C@@H](O)Cn1nnc2ccccc21 4194891 WCYHSBKRNDCOMH-INIZCTEOSA-N 323.396 2.908 30 40 DFEB Cc1ccc([C@H]2O[C@@]3(C)OC(=N)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1 101021119 RDDORIYLESTKBE-JDIZFGSQSA-N 320.352 2.970 30 40 DFEB O=C1C=C(N2CCN(c3ccccc3)CC2)c2ccccc2C1=O 1707060 CAZTUIUFMTZSFP-UHFFFAOYSA-N 318.376 2.615 30 40 DFEB Cn1cccc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 554703 PJMFMGCESWQMMX-QGOAFFKASA-N 302.809 2.835 30 40 DFEB CCN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1 3234552 SJMHNRHJMORJDN-UHFFFAOYSA-N 308.337 2.768 30 40 DFEB N#CC1(NC(=O)COC(=O)c2cccs2)CCCCCC1 12907275 POJLNXJRLSVXKK-UHFFFAOYSA-N 306.387 2.638 30 40 DFEB C=C(Br)CNC(=O)N1CCC[C@@H]1c1ccncc1 49285413 KPVJSMIBBOKGOO-GFCCVEGCSA-N 310.195 2.837 30 40 DFEB C=CCOc1ccc(C(=O)NC[C@@H](c2ccco2)N(C)C)cc1 8991303 VOEYDHVTZWDNBA-INIZCTEOSA-N 314.385 2.877 30 40 DFEB Cc1cnn(C[C@@H]2CCCN2C(=O)c2cccc(CC#N)c2)c1 71869842 NCYBHNQGLZSFIE-KRWDZBQOSA-N 308.385 2.562 30 40 DFEB Cc1nc(C)c(C#N)c(S[C@H](C)C(=O)N2CCCCCC2)n1 25247010 HTSFYIXHPYBZKO-GFCCVEGCSA-N 318.446 2.848 30 40 DFEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)C(C)C 222910751 XDNWADZMUZYYFJ-CYBMUJFWSA-N 306.381 2.501 30 40 DFEB Cc1nn(C)cc1C(=O)/C=C/c1cnn(Cc2ccccc2)c1 47380328 ZZKXMZWAPZWPEA-CMDGGOBGSA-N 306.369 2.869 30 40 DFEB CCOc1c(Cl)cccc1NCC(=O)N[C@@](C)(C#N)C1CC1 58137419 UBNRJYIWNFWZCU-INIZCTEOSA-N 321.808 2.959 30 40 DFEB Cc1cc(CN2CCC(COc3cc(C#N)ccn3)CC2)no1 1849721586 ZYYODTLTUKXJFE-UHFFFAOYSA-N 312.373 2.541 30 40 DFEB CC(C)(C#N)C(=O)NCc1ccc(OCC(F)(F)F)cc1 36392589 IHQAODSJISQMOR-UHFFFAOYSA-N 300.280 2.794 30 40 DFEB O=C1CS/C(=N\N=C\C2=C(c3ccccc3)[C@@H]3C=C[C@@H]2C3)N1 100088973 BETQTFFAMORWKK-ZDFMGPMUSA-N 309.394 2.851 30 40 DFEB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1N 9607436 ZZEVXTZYXBXDPK-LBPRGKRZSA-N 323.352 2.633 30 40 DFEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc2cc(OC)ccc2c1 27543403 XHHGQEGAVSIRLZ-CQSZACIVSA-N 312.413 2.971 30 40 DFEB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@H](C#N)CCC#N)C2=O 12761916 PIBNPNQMBCENBX-IGCXYCKISA-N 316.405 2.567 30 40 DFEB N#Cc1nccnc1Oc1ccc2c3c(c(=O)oc2c1)CCC3 69485109 QRSDIHQQVQOHHX-UHFFFAOYSA-N 305.293 2.736 30 40 DFEB C=CCOc1ccc(CN(C)c2cc(=O)n3ccccc3n2)cc1 14189330 FZHZSVHJOLWJHP-UHFFFAOYSA-N 321.380 2.896 30 40 DFEB COc1ccc(Cl)cc1C(=O)O/N=C(\N)c1ccccc1 4685125 WRFQAEPAQPCCCL-UHFFFAOYSA-N 304.733 2.826 30 40 DFEB CC[C@@H](C#N)S(=O)(=O)N1CCC[C@@H]1c1ccc(F)c(F)c1 95439691 NBXAJLXFHBETMT-SMDDNHRTSA-N 314.357 2.734 30 40 DFEB CC/N=C1\S/C(=C\c2ccc(OC)c(O)c2)C(=O)N1CC 408853578 PTXZLCLHUOCNKG-JWFVMAOISA-N 306.387 2.713 30 40 DFEB CC(C)(C)C(=O)NC1CCN(Cc2ccc(C#N)cc2F)CC1 1004020302 CCGOWUNUJNDSBI-UHFFFAOYSA-N 317.408 2.824 30 40 DFEB CS(=O)(=O)/N=C(O)/C=C/c1cccc(OC2CCCC2)c1 70030157 DWVHIQFGKDWQLX-MDZDMXLPSA-N 309.387 2.937 30 40 DFEB N#C[C@H](Cc1c[nH]c2ncccc12)C(=O)NCCc1ccccc1 40286612 XRQFPPJYNORNIR-HNNXBMFYSA-N 318.380 2.604 30 40 DFEB COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Br 203551862 BIZJYDBUTILINW-UHFFFAOYSA-N 313.000 2.757 30 40 DFEB COc1ccc(CNC(=O)Cn2cc(C#N)c3ccccc32)cc1 51319106 RDKZUSJVGFZILY-UHFFFAOYSA-N 319.364 2.838 30 40 DFEB C=CCN(C(=O)CCn1nc(C)c([N+](=O)[O-])c1C)C1CCCC1 69486953 LYTFAGQYSNJZNV-UHFFFAOYSA-N 320.393 2.755 30 40 DFEB CCn1cc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1 2766523 LDGBIGLMMYPUIA-NEPJUHHUSA-N 324.310 2.940 30 40 DFEB C[C@H](c1cccnc1)N(C)C(=O)NCCOc1ccc(C#N)cc1 76088665 QBTIRRIMTQTNPJ-CQSZACIVSA-N 324.384 2.735 30 40 DFEB CN(C)C(=O)CSc1nc(-c2cccs2)ccc1C#N 65098342 OSXABPTXOJOKMA-UHFFFAOYSA-N 303.412 2.862 30 40 DFEB CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 18286463 LBUHCSVNJBTURK-UHFFFAOYSA-N 303.431 2.781 30 40 DFEB C=CCNC(=O)[C@H](C)OC(=O)Cc1coc2cc(C)ccc12 16822599 MJZCPRXRYVONNZ-LBPRGKRZSA-N 301.342 2.518 30 40 DFEB N#CCC[C@H](C#N)CN1CCN(c2ccc(Cl)cc2)CC1 71832861 ACCXVTAJEVSGBO-CQSZACIVSA-N 302.809 2.906 30 40 DFEB C[C@@H](NC(=O)NCc1cccc(N(C)C)n1)c1ccc(C#N)cc1 95437526 MFDMUKHJYCTVJP-CYBMUJFWSA-N 323.400 2.580 30 40 DFEB N#Cc1ccsc1N1CC[C@@H](Sc2ccncc2)C1=O 89884985 VQMYTWLDVMXXKY-GFCCVEGCSA-N 301.396 2.912 30 40 DFEB CCc1nc([C@H](C)NC(=O)COc2ccccc2C#N)cs1 78881169 BYVFKGYGOLECDD-NSHDSACASA-N 315.398 2.833 30 40 DFEB C#CC1CCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)CC1 521396472 IIRTVUJTXPSJSJ-UHFFFAOYSA-N 322.412 2.640 30 40 DFEB C#CCNC(=O)[C@@H]1Cc2c[nH]c3cccc(c23)[C@H](CC(C)C)N1 49171420 QENZUNNBYANCMA-IRXDYDNUSA-N 309.413 2.519 30 40 DFEB biogenic,in-vitro COc1ccc(COc2nn(CC(C)C)c(N)c2C#N)cc1 225834906 RMIAIGSAGQAHFU-UHFFFAOYSA-N 300.362 2.581 30 40 DFEB O/C(Cn1ccc2ccccc21)=N\c1nc([C@H]2CCCO2)n[nH]1 95477626 PRAHSEMDGQGHCZ-CYBMUJFWSA-N 311.345 2.899 30 40 DFEB CCCCCCCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C 97961164 GQCBGZPQZIQKNI-UHFFFAOYSA-N 324.450 2.506 30 40 DFEB CC(=O)c1cnc(C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1 309860772 NGETXNJUJSENTL-UHFFFAOYSA-N 315.100 2.602 30 40 DFEB N#Cc1ncccc1N1CC[C@@H](COc2ccc(C3CC3)nn2)C1 1888846812 WEICICOHAUFWDJ-CYBMUJFWSA-N 321.384 2.526 30 40 DFEB CC1(C)OB(c2ccc3c(c2)[C@H]2CCC[S@]2(=O)=N3)OC1(C)C 1503350590 ALQMZFGXDIZJJD-JLCFBVMHSA-N 319.235 2.934 30 40 DFEB CN(C)c1ccc(/C=N/N=C(\S)NCc2ccco2)cc1 8684243 SEUJBLRENXKWQS-LICLKQGHSA-N 302.403 2.755 30 40 DFEB C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C#N)cc1F 8268376 BLNQVQIMUBSWSZ-NHYWBVRUSA-N 318.348 2.549 30 40 DFEB FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1 526826 MCQNXECYOHEZOU-DNTJNYDQSA-N 305.263 2.970 30 40 DFEB NCCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1 22056241 GCSLDHTZSDNYEC-CPNJWEJPSA-N 304.312 2.547 30 40 DFEB in-vitro Cc1ccc(C(=O)Nc2cccc(CN/C(N)=N/C3CC3)c2)cc1 58404646 WWRKBAKCODQGGC-UHFFFAOYSA-N 322.412 2.814 30 40 DFEB CC[C@@H](C)NC(=O)CCC(=O)N(CCC#N)c1ccccc1 65494639 XXBUHNJFOYNEJO-CQSZACIVSA-N 301.390 2.628 30 40 DFEB CCN(CCC#N)Cn1c(=O)oc2cc(Br)ccc21 71826796 OMHCXVSOXFQSOI-UHFFFAOYSA-N 324.178 2.550 30 40 DFEB COCCOC[C@H](OC(=O)c1ccc(C#N)cc1)C(C)(C)C 71920408 ZQSXVDXNQSZXPL-HNNXBMFYSA-N 305.374 2.793 30 40 DFEB CC1(C)OB(c2ccc(Br)c(C=O)c2)OC1(C)C 307007580 GHLAMZGDVNZKEY-UHFFFAOYSA-N 310.984 2.561 30 40 DFEB N#Cc1ccc(Oc2ccccc2NC(=O)/C=C\C(=O)O)cc1 30826581 XDCVWTKSORGPAD-KTKRTIGZSA-N 308.293 2.930 30 40 DFEB COc1ccc(CC(=O)O[C@@H]2CCCC[C@H]2C#N)cc1OC 78612013 ZNRHOOHULUVJAL-UONOGXRCSA-N 303.358 2.872 30 40 DFEB C=CCn1c(S[C@@H]2CCOC2=O)nnc1C1CCCCC1 48300101 ULTDKRJLYIEXGX-GFCCVEGCSA-N 307.419 2.919 30 40 DFEB N#Cc1cccc(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 5602645 VSFFLDYIMATWGB-UHFFFAOYSA-N 312.272 2.776 30 40 DFEB N#Cc1ccc(F)c(CS(=O)(=O)NCC2(C3CC3)CCC2)c1 165343310 GJJSKIHCXRAYOC-UHFFFAOYSA-N 322.405 2.697 30 40 DFEB COc1cc(OC)c(C(=O)/C=C\c2ccncc2)cc1C(=O)O 5389924 LNVCIUHRYWSXSO-ARJAWSKDSA-N 313.309 2.693 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3)CC2)nc1 32869642 PUCJCCDRJZAXAK-UHFFFAOYSA-N 306.369 2.808 30 40 DFEB COCCC/N=C1/SCC(c2c[nH]c3ccccc23)=NN1C 105785959 OZLQMMFRDVYPGT-WUKNDPDISA-N 316.430 2.943 30 40 DFEB N#Cc1c(N)nc2c(c1-c1ccc(O)c([N+](=O)[O-])c1)CCCC2 408980712 SOWUUYSDIXBLMX-UHFFFAOYSA-N 310.313 2.695 30 40 DFEB Cc1cc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)n[nH]1 5626150 PJCWBMDCWGHWDJ-AWNIVKPZSA-N 304.404 2.891 30 40 DFEB COC(=O)C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 16138639 RFUGWGUTRYZFMT-INIZCTEOSA-N 308.337 2.592 30 40 DFEB CCN(CCC#N)S(=O)(=O)Cc1ccccc1C(F)(F)F 71904713 BHFNDFHDGXRHMZ-UHFFFAOYSA-N 320.336 2.771 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O 409073667 RAGVHMREDDBMQY-YRNVUSSQSA-N 306.299 2.523 30 40 DFEB CC(C)(O)c1cc(-c2ccnn2-c2ccccc2)c(C#N)c(N)n1 67974330 BAEMRLUBSMCQGD-UHFFFAOYSA-N 319.368 2.616 30 40 DFEB C=CCNC(=S)N/N=C/c1cc(Cl)c(OC)c(Cl)c1 41077968 QIJSXBMGUXECOC-FRKPEAEDSA-N 318.229 2.986 30 40 DFEB Cc1ccc2nc(Sc3ccccc3)c(C=NO)c(=O)n2c1 257173516 PKTAYKSLWSNWAI-UHFFFAOYSA-N 311.366 2.962 30 40 DFEB CCOc1ccccc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2ncnn21 10339510 OXETXYRAJBGSFU-APPDUMDISA-N 324.384 2.945 30 40 DFEB O=C1C(O)=C([C@H](O)C(Cl)(Cl)Cl)C(=O)c2ccccc21 8619391 IMOLAKQAOWORIC-NSHDSACASA-N 321.543 2.609 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccc(F)cc1 102683054 NLOLBHQOIWEONU-KVQMYJSTSA-N 324.315 2.800 30 40 DFEB CN(Cc1ccccc1)S(=O)(=O)Cc1cccc(C#N)c1 58228227 WDVWSDGHBUUMRB-UHFFFAOYSA-N 300.383 2.520 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)Nc1cccc(F)c1 3374580 LKGFRCDOEKYMTQ-UHFFFAOYSA-N 300.289 2.723 30 40 DFEB C#CCN1CCC(C(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)CC1 98093047 ISOASUMFEPOLEE-KGLIPLIRSA-N 316.367 2.569 30 40 DFEB C=CCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 42646431 IDJCXKKCMXDGOM-UHFFFAOYSA-N 306.671 2.600 30 40 DFEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 225858043 YJCLKYVBRROMFH-UHFFFAOYSA-N 302.422 2.687 30 40 DFEB N#Cc1ccccc1CS(=O)(=O)/N=C(\O)CCc1ccco1 48505531 JBAQUECBZLWWBJ-UHFFFAOYSA-N 318.354 2.570 30 40 DFEB C#CC(C)(C)OC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OCC(=C)Cl 143292 FPSHTZYXFHJOHF-XJFOESAGSA-N 322.788 2.675 30 40 DFEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1 103726915 URGUIBOKPACGET-HZSPNIEDSA-N 304.777 2.677 30 40 DFEB Cc1nc(CN2CCCN(c3ccccc3C#N)CC2)oc1C 65553784 PROZSJBGGFTMTH-UHFFFAOYSA-N 310.401 2.875 30 40 DFEB COc1ccccc1/C=[N+](\[O-])[C@@H]1SC(=S)N(C)C1(C)C 4785603 GKLJHXPJLOMUKR-DZZSIBQASA-N 310.444 2.693 30 40 DFEB COc1ccc(C)cc1NCC(=O)NC1(C#N)CCCCC1 15292769 VLXBBCMHMNOQIT-UHFFFAOYSA-N 301.390 2.758 30 40 DFEB CSc1nc(NC[C@H](C)O)c(C#N)c(-c2ccc(C)cc2)n1 19820669 LAYQBGQGDXIWFS-NSHDSACASA-N 314.414 2.838 30 40 DFEB C=CCOc1cccc(/C=C2\C(=O)N(C)C(C)=C2C(=O)OC)c1 408727020 WZCIUUZRJDKXGK-PTNGSMBKSA-N 313.353 2.554 30 40 DFEB N#C[C@H](NC(=O)[C@H]1CC12CCOCC2)c1ccc(Cl)cc1 95407937 UXKCCEZIJUOQNN-KGLIPLIRSA-N 304.777 2.838 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409138790 HZCIZMYIZQGQKV-XNTDXEJSSA-N 319.320 2.897 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccncc1)C2 96056898 LXJBNZITCVKFIJ-ZWKOTPCHSA-N 302.418 2.655 30 40 DFEB CCOC(=O)c1sc2ncnc(N(C)C[C@@H](C)C#N)c2c1C 45802363 MVJBMAKREQREPU-VIFPVBQESA-N 318.402 2.772 30 40 DFEB N#Cc1cccc(NC(=O)N(CCCO)Cc2ccccc2)c1 95425717 CQPDHKIXTJPXGJ-UHFFFAOYSA-N 309.369 2.975 30 40 DFEB C/N=C1/S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C 16575888 XRGILYWAXWZGRO-PHODEOQFSA-N 319.430 2.698 30 40 DFEB N#Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)cn2)c1 253472043 ILZRRAJGIPAPNB-UHFFFAOYSA-N 316.364 2.852 30 40 DFEB N#Cc1ccc(Oc2ccc(NC(=O)/C=C\C(=O)O)cc2)cc1 30826582 GRBJDJVRFCFGOC-KTKRTIGZSA-N 308.293 2.930 30 40 DFEB COc1ccc([C@H]2CC(=O)C=C(NCCc3c[nH]cn3)C2)cc1 100238475 ROLRBKSKEUZVJS-CQSZACIVSA-N 311.385 2.581 30 40 DFEB CC(C)CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N 17721787 VLBYRSQJWPGZBR-UHFFFAOYSA-N 313.426 2.978 30 40 DFEB N#C[C@H](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1cnn(-c2ccccc2)c1 101901457 HAZSHLLUVWTMQD-ZZCKCESHSA-N 318.380 2.765 30 40 DFEB CC/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1CC 12438676 YMKHDGKVRWIXGG-UXIXBDGISA-N 305.359 2.907 30 40 DFEB O=c1nc(N/N=C/c2cccc(OCc3ccccc3)c2)cc[nH]1 1783375 SOKZAULFEYFQHO-UDWIEESQSA-N 320.352 2.795 30 40 DFEB COc1ccccc1N/N=C/c1ccc(N2CCOCC2)cc1 4117261 LFNTVPDUIGVNTR-XMHGGMMESA-N 311.385 2.978 30 40 DFEB C/C(=N\Nc1nc(=O)c(Cc2ccccc2)n[nH]1)c1ccccc1 5126315 PVIYFBBEWNNVFI-DEDYPNTBSA-N 319.368 2.592 30 40 DFEB C/N=C(\NCc1csc(-c2ccccc2)n1)N[C@H](C)COC 95397055 UTSZGPHMFFBVQF-GFCCVEGCSA-N 318.446 2.510 30 40 DFEB COc1cc([C@@H]2NC(SC)=NC(C)=C2C(C)=O)ccc1O 408730816 IVJCUOIZDHWJMS-AWEZNQCLSA-N 306.387 2.627 30 40 DFEB Sc1nncn1/N=C/c1ccc(COc2ccccc2)o1 36611383 FXVPCUBPRBDPNS-LZYBPNLTSA-N 300.343 2.621 30 40 DFEB Oc1ccc(C=Nn2c(S)nnc2C2CCCCC2)c(O)c1 253616954 FZOSBVTXMFUPRU-UHFFFAOYSA-N 318.402 2.908 30 40 DFEB CC(C)/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F 58304555 SJRLJALWLYBSCL-UHFFFAOYSA-N 320.292 2.878 30 40 DFEB N#Cc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)c1 11370571 GEUZLLJIVIYMFI-UHFFFAOYSA-N 309.350 2.855 30 40 DFEB CCOC(=O)c1cccc(C(=O)NC2=CC(=O)CC(C)(C)C2)c1 97273 QOCAUUYFORCPLA-UHFFFAOYSA-N 315.369 2.866 30 40 DFEB N#Cc1cccc(COC(=O)c2cc(=O)[nH]c3ccccc23)c1 4829302 HGOZZTLQRKIWMX-UHFFFAOYSA-N 304.305 2.757 30 40 DFEB COc1cc(C(=O)N(CCC#N)Cc2ccccn2)ccc1C 69951717 IFZJRHVYIKPVEW-UHFFFAOYSA-N 309.369 2.955 30 40 DFEB CNc1oc(COc2ccc(Br)cc2)nc1C#N 4333091 LPQQUFKPGBRMSO-UHFFFAOYSA-N 308.135 2.929 30 40 DFEB CN1C(=O)/C(=N\NC(=S)Cc2ccccc2)c2ccccc21 408723501 WRTYLBRAVNQILQ-MNDPQUGUSA-N 309.394 2.527 30 40 DFEB N#Cc1cccc(CNC(=O)N[C@@H]2CCO[C@H]2c2ccccc2)c1 96446965 UKYVAHWJLQUPGR-MSOLQXFVSA-N 321.380 2.888 30 40 DFEB C#CCOC(=O)c1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1 73640181 JKQXWHRMDIQFPM-UHFFFAOYSA-N 301.254 2.653 30 40 DFEB C#C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 219609768 YDYYJONIMPFXRE-QGZVFWFLSA-N 321.332 2.612 30 40 DFEB C=C(Cl)CN1C(=O)CCc2cc(OCCC(=O)O)ccc21 218787014 RHFXYTHAIBCFBH-UHFFFAOYSA-N 309.749 2.572 30 40 DFEB Cc1oc(-c2ccsc2)nc1CC(=O)NC1(C#N)CCC1 69452978 FSTYBXVTPRKJQL-UHFFFAOYSA-N 301.371 2.817 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1 12413016 ZUPWRAGGXBPJEB-SDXDJHTJSA-N 323.312 2.785 30 40 DFEB COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc1 12409367 QIPIRQPBCRQSQK-CQSZACIVSA-N 312.329 2.664 30 40 DFEB N#CCCN(C[C@@H]1CCOC1)Cn1ccc(-c2ccccc2)n1 71890227 LCFQTSXMPYHSSR-INIZCTEOSA-N 310.401 2.760 30 40 DFEB C#CCn1cc(CN(C)Cc2cn(C)nc2-c2ccccc2)cn1 97034021 MWLNQFMLIYTBFS-UHFFFAOYSA-N 319.412 2.549 30 40 DFEB N#CCC(=O)NCCc1cc(Cl)ccc1Br 185265457 DNQMVNHXFOOCFX-UHFFFAOYSA-N 301.571 2.675 30 40 DFEB COC(=O)Nc1ccccc1C(=O)NCC#Cc1ccccc1 79042993 KXFNXVULNMESEZ-UHFFFAOYSA-N 308.337 2.646 30 40 DFEB CCOC1(/C(O)=N/[C@@H]2CCC[C@H](C(=O)N(C)C)C2)CCCC1 330031919 FYDIYHDXTAFWES-UONOGXRCSA-N 310.438 2.939 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@H]2C=O)cc1 242723015 YBCNNWKCHORVCA-GVDBMIGSSA-N 300.379 2.750 30 40 DFEB COc1cccc(CSCC(=O)N(CCC#N)CCC#N)c1 64376254 ZAFJPEBWNLWSDC-UHFFFAOYSA-N 317.414 2.584 30 40 DFEB C#CCn1/c(=N/C(=O)CC)sc2cc(Br)ccc21 100875316 DGHXSFYNNODJEF-SQFISAMPSA-N 323.215 2.936 30 40 DFEB CC[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2c2ccccc2)[C@@]31C#N 6830117 KMIWLYIHGYEEEC-WTGZGRDKSA-N 320.352 2.735 30 40 DFEB O=C(CN1CC[C@@H](c2ccccc2)C1)NCC#Cc1ccccc1 69701470 GMZRDICVCGQQQK-HXUWFJFHSA-N 318.420 2.644 30 40 DFEB Cn1c(CCNc2nccnc2C#N)nc2cc(Cl)ccc21 75610247 YQIQQZWXSJHUBJ-UHFFFAOYSA-N 312.764 2.543 30 40 DFEB N#CC1(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CCCCC1 106520705 GVNJHUNPRFBJDM-SOUVJXGZSA-N 318.417 2.699 30 40 DFEB N#Cc1c2ccc([N+](=O)[O-])cc2c(=N)n2c1[nH]c1ccccc12 102941510 SPDVOWXMMFUADX-UHFFFAOYSA-N 303.281 2.833 30 40 DFEB N#CCCN(Cc1ccco1)C(=O)CN1CCc2ccccc2C1 44871068 JVTMPPUPLHXVKU-UHFFFAOYSA-N 323.396 2.580 30 40 DFEB N#C[C@H](NC(=O)c1cnn(-c2cccc(Cl)c2)c1)C1CC1 69896042 NEJVJCHGCZJKAW-AWEZNQCLSA-N 300.749 2.558 30 40 DFEB Cc1nnc(N2C[C@H](C)O[C@H](c3ccccc3)C2)c(C#N)c1C 71827997 BZHKXDSIMFBDMC-SJCJKPOMSA-N 308.385 2.932 30 40 DFEB C/N=C(\NCCOc1ccccc1)N[C@@H]1CC[C@@H](SC)C1 72778353 LZLMWYILSNXJAB-UKRRQHHQSA-N 307.463 2.515 30 40 DFEB Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-] 408751026 VOIAVHLCMRUYBQ-CHHVJCJISA-N 301.262 2.652 30 40 DFEB CN(C)C(=O)c1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1 32923510 JNCQXYNMAAEPRN-UHFFFAOYSA-N 311.297 2.961 30 40 DFEB C[C@H]1C[C@@H](C)CN(CCNC(=O)Nc2ccc(C#N)cc2)C1 40145648 UIBFOJBHGMADIF-OKILXGFUSA-N 300.406 2.658 30 40 DFEB COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Br 203642101 OTPKZQYVJORMOP-UHFFFAOYSA-N 313.000 2.757 30 40 DFEB O=C1CS/C(=N/N=C/c2ccco2)N1Cc1ccc(F)cc1 2327868 OGCLTCWIMMQQOA-FUMQFTAPSA-N 317.345 2.884 30 40 DFEB COc1ccc(C(=O)/C=C/NC2C[C@@H]3CC[C@@H](C2)N3C)cc1 102572753 RBTMWDGMXBNKRG-IGXNXKSNSA-N 300.402 2.606 30 40 DFEB O[C@@](C#CCN1CCOCC1)(c1ccccc1)C1CCCCC1 19707779 NMUFNYZXCOYLJS-FQEVSTJZSA-N 313.441 2.790 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)CC[C@H]2CCCO2)c(C)c1 48476849 ISKNYIIGFOGNJV-CYBMUJFWSA-N 311.403 2.908 30 40 DFEB COc1cc(C2(/C(O)=N/S(=O)(=O)C(C)C)CC2)ccc1C 69975763 CACGPAOWLHHPPI-UHFFFAOYSA-N 311.403 2.730 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(C#N)cc1 15083401 UMZOLLZSKXCMGG-MRXNPFEDSA-N 319.368 2.808 30 40 DFEB N#CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 408980902 UDECYDXZCWCSHR-UHFFFAOYSA-N 304.353 2.984 30 40 DFEB C=C(Cl)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O 9882601 SLQCEEPFISXPQE-MRXNPFEDSA-N 304.777 2.913 30 40 DFEB COCc1nccc([C@@H]2CCCN(Cc3ccccc3C#N)C2)n1 89420471 VWNNBMYYDPYEIF-QGZVFWFLSA-N 322.412 2.874 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)Nc2ccccc2OCC)c1 120549542 SKZBSJXLBSRVMC-UHFFFAOYSA-N 308.337 2.644 30 40 DFEB COc1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)c(OC)c1 41520067 YIPRSCHOYRHLAA-GFCCVEGCSA-N 302.355 2.959 30 40 DFEB Cc1cccc(/C=N\Nc2cnnc(O)c2Br)c1 31833892 ZDJQAQSAKCVDFR-NSIKDUERSA-N 307.151 2.699 30 40 DFEB CC(C)N(CC#CCNC(=O)NCc1ccccc1)C(C)C 75164525 SDDZXLDYPQYYKN-UHFFFAOYSA-N 301.434 2.608 30 40 DFEB CC(C)(C#N)CNC(=O)N1CC2(CCC2)[C@@H]1C1CCOCC1 575603918 XPFKVUXTZHRUKJ-AWEZNQCLSA-N 305.422 2.527 30 40 DFEB C[C@H](c1ccncc1)N(C)C(=O)NCCOc1ccc(C#N)cc1 78946976 CUTOSIAGPOQWQV-CQSZACIVSA-N 324.384 2.735 30 40 DFEB COc1ccccc1CN(C)C(=O)COc1ccc(C#N)cc1 5216455 DZOHILCBZUNBGX-UHFFFAOYSA-N 310.353 2.604 30 40 DFEB C=CCSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 4167873 RAOJNSUTRQQPDD-LBPRGKRZSA-N 302.399 2.854 30 40 DFEB N#C[C@H](C(=O)c1ccco1)c1nc2cc(Cl)ccc2c(=O)[nH]1 47373546 WYLFWQPQSCSRBB-SNVBAGLBSA-N 313.700 2.660 30 40 DFEB CSc1nc(NCC(=O)O)c(C#N)c(-c2ccc(C)cc2)n1 57750342 DCVVXDVFNXMTKU-UHFFFAOYSA-N 314.370 2.542 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)c2occc2C)cc1N(C)C 84185465 FZQUEABVXRQNHK-UHFFFAOYSA-N 322.386 2.656 30 40 DFEB CC(=O)Nc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 408915808 ZGJLJEJZIBRTCL-AWQFTUOYSA-N 322.372 2.526 30 40 DFEB COC(=O)c1cccc(/N=C\c2ccc(N3CCOCC3)o2)c1 409014525 QADANSSVQBZOHN-PDGQHHTCSA-N 314.341 2.653 30 40 DFEB Cc1ccccc1C(=O)NCC#CCN(C)Cc1ccccc1 75165116 WGWSPCDBLIHICS-UHFFFAOYSA-N 306.409 2.860 30 40 DFEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 225859470 HFGQMFPUCIILTH-UHFFFAOYSA-N 302.422 2.543 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCN(Cc2ccccn2)CC1 96453285 KUMHPVMSMVLANX-UHFFFAOYSA-N 312.804 2.929 30 40 DFEB N#Cc1ccc(F)c(CN2CCC(OC3CCOCC3)CC2)c1 96417436 FMUOJFOAOVUVDG-UHFFFAOYSA-N 318.392 2.857 30 40 DFEB CCc1c2c([nH]c3ccccc32)c2c([n+]1N)CC(C)(C)C/C2=N\N 13511136 BRBHHQGVFUFQEC-YDZHTSKRSA-O 322.436 2.520 30 40 DFEB C[C@@H](C(=O)NC1CCC(Oc2ncccc2C#N)CC1)C1CC1 527091689 XQCFAMFRXRSTKV-UWTIGNOOSA-N 313.401 2.806 30 40 DFEB COc1cc(O)ccc1[C@H]1N=C(O)NC2=C1C(=O)CC(C)(C)C2 28294020 ZOGZLRRPIZTYMP-OAHLLOKOSA-N 316.357 2.602 30 40 DFEB O=[N+]([O-])c1cccc(CON=C2CCC3(CC2)OCCO3)c1 54231337 HCZRGMUFALOTDH-UHFFFAOYSA-N 306.318 2.785 30 40 DFEB CN(CC(=O)NCCC#N)C(c1ccccc1)c1ccccc1 44875225 NFIMMXBEYJHWLY-UHFFFAOYSA-N 307.397 2.738 30 40 DFEB Cc1ccccc1CS(=O)(=O)Nc1nn(C(C)C)cc1C#N 97140316 FLRAZVYXNFYRJW-UHFFFAOYSA-N 318.402 2.586 30 40 DFEB CN(C)/C(N)=N/CC1(c2ccc(Br)cc2)CCC1 170909647 KZWJJVQORQHKQG-UHFFFAOYSA-N 310.239 2.747 30 40 DFEB C=CCOC[C@@H]1CN(Cc2cccs2)Cc2ccnn2C1 96059220 JHMZRIKNPVSZEZ-CQSZACIVSA-N 303.431 2.779 30 40 DFEB C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N(C)[C@H](C)c1cccnc1 281705702 CYDLZUBMBBWMCZ-BMFZPTHFSA-N 303.406 2.765 30 40 DFEB COC(=O)c1cccc(OCCN(CCC#N)CC2CCC2)c1 72308443 FWZVQGBMRJFDON-UHFFFAOYSA-N 316.401 2.868 30 40 DFEB CC[C@H]1CN(C(=O)c2c(C)oc(-n3cccc3)c2C#N)CCO1 30854884 OENLAMRTIBGYNV-ZDUSSCGKSA-N 313.357 2.501 30 40 DFEB CN1CCCC[C@@H]1C1CCN(C(=O)C2(C#N)CCCC2)CC1 1614935476 XGQAOMJCTLBDMO-MRXNPFEDSA-N 303.450 2.793 30 40 DFEB C=CCc1cc(/C=C2/SC(=O)NC2=O)cc(OC)c1OC 1012984 MYCCKABECWQYHK-XYOKQWHBSA-N 305.355 2.756 30 40 DFEB N#CCCN(CCC#N)C(=O)Cc1coc(-c2ccccc2)n1 58330854 WUKXSLIRACFPSN-UHFFFAOYSA-N 308.341 2.540 30 40 DFEB COC(=O)CCCC(=O)[C@H](C#N)c1nc2ccccc2s1 6938106 AFEWMFFDTMWRDX-JTQLQIEISA-N 302.355 2.816 30 40 DFEB N#CC1(C(=O)N[C@@H]2CCCN(c3cccc(F)c3)C2)CCCC1 71909332 HMYDHYYZUPUIBF-OAHLLOKOSA-N 315.392 2.995 30 40 DFEB CC(=O)c1cccc(OCC(=O)N[C@H](C#N)C2CCCCC2)c1 72313182 GIVUNFRLVDBPMF-QGZVFWFLSA-N 314.385 2.857 30 40 DFEB CCc1nc([C@H](C#N)C(=O)c2ccc(C(N)=O)cc2)sc1C 95367722 IUMZWLJXYSZWMI-GFCCVEGCSA-N 313.382 2.603 30 40 DFEB CCS[C@H]1CC[C@]1(O)CNc1nnc(CC)c(CC)c1C#N 95412127 ZVAPAKWRZFYCBA-HOCLYGCPSA-N 320.462 2.532 30 40 DFEB N#CC1(CS(=O)(=O)N[C@@H]2C[C@@H]3CCCc4cccc2c43)CC1 97379590 XSAKPNDKQSSMEJ-DZGCQCFKSA-N 316.426 2.774 30 40 DFEB Cc1cccc(OC/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1 47343401 KERLVTJVYMHOLQ-UHFFFAOYSA-N 309.329 2.842 30 40 DFEB C=CCNc1ncc(-c2cnccn2)c(-c2c(C)noc2C)n1 12155781 QVBUUJLHVWPDBD-UHFFFAOYSA-N 308.345 2.803 30 40 DFEB COc1ccc(C(=O)c2cn(O)c3cc(C#N)c(C#N)cc23)cc1 85408877 LUMVVCXCTSCVCA-UHFFFAOYSA-N 317.304 2.862 30 40 DFEB Cc1nnc(NCc2cccc(Cn3ccnc3)c2)c(C#N)c1C 29585230 ARCVMAATJUXADV-UHFFFAOYSA-N 318.384 2.822 30 40 DFEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2C(=O)Nc1ccccc1 8559657 DZVLWWGVJZSZSM-GFCCVEGCSA-N 313.353 2.831 30 40 DFEB CCn1ncc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)c1C 2766558 BDYOATBHTIBLAY-NWDGAFQWSA-N 324.310 2.940 30 40 DFEB Cc1ccc(C2CC(=O)C(=C3N[C@H]4CCCC[C@@H]4N3)C(=O)C2)cc1 9287790 MPLPZNSJZXPWQA-HOTGVXAUSA-N 324.424 2.726 30 40 DFEB COc1ccc(C(F)(F)F)c(-c2ccnc(/C(N)=N\O)c2)c1 117576830 ZFQVZBXNKVZARW-UHFFFAOYSA-N 311.263 2.871 30 40 DFEB CC1=CC(=O)C=C/C1=N\n1c(C)nc2sc(C)c(C)c2c1=O 3901870 DZMJASXRGZLROZ-QGOAFFKASA-N 313.382 2.673 30 40 DFEB N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 6785531 PDDUEIQNVDQOLW-UHFFFAOYSA-N 304.309 2.663 30 40 DFEB C=CCn1c(C)nnc1SCC(=O)Nc1cccc(OC)c1 6909835 LTCKKZOZLZUFCS-UHFFFAOYSA-N 318.402 2.512 30 40 DFEB CCOc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC 409108809 WEUSQDJBZKZTSK-LICLKQGHSA-N 316.317 2.843 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)Cc1ccc(NS(C)(=O)=O)cc1 71897156 QCJDFSUPPMMGFI-ZDUSSCGKSA-N 321.446 2.572 30 40 DFEB CN(C)C1=S=C/C(=C2\C=C(Br)C=CC2=O)S1 409415754 MBGQDRSAAWNSMM-NTMALXAHSA-N 316.245 2.589 30 40 DFEB N#Cc1cnn(CCNC(=O)c2ccc(Oc3ccccc3)o2)c1 95407197 KQXMTEDFJHYTTH-UHFFFAOYSA-N 322.324 2.570 30 40 DFEB CCc1nnc([C@@H](C)n2c(C)nnc2-c2cccc(C#N)c2)o1 89296242 AOJRVIKBVNKNND-SNVBAGLBSA-N 308.345 2.680 30 40 DFEB O=C1/C(=N\O)c2ccccc2N1CCOc1ccc(Cl)cc1 39853887 NFVQVNBSHCJQAL-SDXDJHTJSA-N 316.744 2.944 30 40 DFEB C[C@@H]1CN(S(=O)(=O)CCCC#N)CC[C@@H]1c1ccccc1 96428474 KDRIKDRSNHRBRV-ZBFHGGJFSA-N 306.431 2.746 30 40 DFEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2 96051885 PGTFNYWYSHUHOS-GOEBONIOSA-N 308.447 2.717 30 40 DFEB Cc1ccc(N/N=C/Cc2nnnn2-c2ccccc2)c(C)c1 4336847 BRDJSTZNYMDREY-WOJGMQOQSA-N 306.373 2.920 30 40 DFEB CCc1ccccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 7615863 BTTMFNOXOJVZQY-UHFFFAOYSA-N 309.369 2.538 30 40 DFEB C=C(C)CSc1nnc([C@@H]2COc3ccccc3O2)n1C 21184345 NJQDJZOBQFHGQY-ZDUSSCGKSA-N 303.387 2.996 30 40 DFEB N/N=C(\CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 6514060 MOLVZKURSYCJAE-UFWORHAWSA-N 300.202 2.595 30 40 DFEB C#CCNC(=O)[C@@H](Oc1ccccc1Br)C(C)C 44330457 PKBQGHQEBBOACN-ZDUSSCGKSA-N 310.191 2.602 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(O)cc1 58196620 GRAONSYITDRGLO-UHFFFAOYSA-N 321.336 2.886 30 40 DFEB C[C@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)N1CCCC1 69347958 LUBCBXJALONHRA-KGLIPLIRSA-N 320.462 2.686 30 40 DFEB C[C@H](CC#N)Sc1ccccc1NS(=O)(=O)c1cn[nH]c1 66813940 RNCOCWUPKMEQRU-SNVBAGLBSA-N 322.415 2.605 30 40 DFEB COC[C@](C)(C#N)NC(=O)c1ccc(-c2ccc(C)o2)s1 97081419 DZVHYEIUVSVSTH-HNNXBMFYSA-N 304.371 2.975 30 40 DFEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cc2c(s1)CCOC2 95429450 SAQHEXAHXSCTDT-CYBMUJFWSA-N 321.442 2.711 30 40 DFEB COc1cc2c(cc1OC)CCN(c1ncccc1C#N)CC2 57150215 PJQVNQCUUKNXQH-UHFFFAOYSA-N 309.369 2.576 30 40 DFEB COc1ccc(/C=N/c2cccc(N(C)S(C)(=O)=O)c2)cc1 19855757 UTQKXYUYCGPSFX-SFQUDFHCSA-N 318.398 2.842 30 40 DFEB C=CCNC(=O)CSCc1coc(-c2ccc(OC)cc2)n1 31424512 DAQANXSATXPYAX-UHFFFAOYSA-N 318.398 2.886 30 40 DFEB COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N/O)C(=O)N2 1857524193 MZKFILOLSANFFN-UULHFOEUSA-N 307.309 2.662 30 40 DFEB C=CCN1CCO[C@H]2CCN(Cc3cccc(OC)c3)CC[C@@H]21 2055745882 LSXSTSKWZWMXSK-OALUTQOASA-N 316.445 2.546 30 40 DFEB CC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2c1ccccc1 102687500 NCFDOXWUWRWZFU-KPEUIFRASA-N 320.352 2.846 30 40 DFEB COc1ccc(Nc2ccc(C#N)cn2)cc1N1CCCC1=O 40520183 COTDSZVHPXFDHD-UHFFFAOYSA-N 308.341 2.832 30 40 DFEB O=C(NC(=O)C(F)(F)C(F)(F)F)Nc1cc(F)ccc1F 1866117 SVCHDGILWOYKJS-UHFFFAOYSA-N 318.148 2.811 30 40 DFEB Cn1cc([C@H]2CCCN2CCCOc2ccc(C#N)cc2)cn1 69740433 PVXUFLQMGSFZIH-GOSISDBHSA-N 310.401 2.898 30 40 DFEB C#Cc1cccc(N(Cc2ccccc2)C(=O)[C@@H]2COCCO2)c1 69737961 UJYXTHNRDDPISX-IBGZPJMESA-N 321.376 2.617 30 40 DFEB N#Cc1ccc(OCCNc2ccc(-n3cncn3)cc2)cc1 46489559 JRIYVDZJOPJWDK-UHFFFAOYSA-N 305.341 2.630 30 40 DFEB C#CCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O 980036 ZRUUGHFTUNDCJY-XFFZJAGNSA-N 322.729 2.918 30 40 DFEB N#Cc1cccc(NC(=O)CCNC(=O)NC2CCCCC2)c1 24498830 FBACHFKEYUPQKN-UHFFFAOYSA-N 314.389 2.519 30 40 DFEB C=CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1 48538519 PYKWKBYQTFDQGA-TXEJJXNPSA-N 307.369 2.747 30 40 DFEB COc1cccc(/C=C/C(=O)c2ccccc(=O)c2O)c1OC 6424710 SSQCKVWGIDUFSC-ZHACJKMWSA-N 312.321 2.666 30 40 DFEB C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C#N)cc1 4979652 YVICKURUZXEDQJ-DEDYPNTBSA-N 308.410 2.947 30 40 DFEB C=C(Br)CN1CCC[C@@H](CNC(=O)C(C)(C)C)C1 71903253 KQUBJYSXLHXDEN-LBPRGKRZSA-N 317.271 2.769 30 40 DFEB Cc1nn(C)c(C)c1C[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 97144957 NKMQUBWTSRKACE-SNVBAGLBSA-N 313.361 2.860 30 40 DFEB CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1 67801176 MWYNWWZIPFHYKX-OAHLLOKOSA-N 301.390 2.657 30 40 DFEB C=C(Br)CN1CCN(CC(F)(F)F)CC1(C)C 95986113 WSQBBMIVSUUROH-UHFFFAOYSA-N 315.177 2.854 30 40 DFEB CCNC(=S)N/N=C/c1cc(C)n(Cc2ccccc2)c1C 33873511 UIBUDGYKBWSVTP-YBFXNURJSA-N 314.458 2.971 30 40 DFEB COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC(F)(F)F 221776882 NRRSYVAAGUUYII-UHFFFAOYSA-N 318.100 2.893 30 40 DFEB COc1cc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)cc(OC)c1 49456708 PSYFKKALUWVMCS-MOEXGYKKSA-N 308.337 2.988 30 40 DFEB C=CCNC(=S)Nc1ccc(NC(=S)NCC=C)cc1 3098233 AAZQCYZFGIONGU-UHFFFAOYSA-N 306.460 2.631 30 40 DFEB CCOC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCC2 13693245 QSPDHAXHIHTXLP-UHFFFAOYSA-N 302.374 2.582 30 40 DFEB N#Cc1c(NC(=O)CN2CCCC2)sc2c1CCCCC2 14193460 JQLYQKMVUCTRHU-UHFFFAOYSA-N 303.431 2.923 30 40 DFEB C[C@H](C#N)OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 7537605 TZFVPFVVNRBMQA-LLVKDONJSA-N 320.776 2.647 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)[C@H](OC)c1ccccc1 95453913 LEUHEBQUFOVDSL-DOTOQJQBSA-N 310.353 2.764 30 40 DFEB Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3)C2=O)cc1 408526610 FMHQRMREMAZBRD-HNNXBMFYSA-N 321.336 2.597 30 40 DFEB C=CCNC(=S)Nc1cc(OC)c(C(=O)O)cc1Cl 216930292 UCTAOSXVNLABLL-UHFFFAOYSA-N 300.767 2.519 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 70033560 MHAUSLZDJLRROD-BBBLOLIVSA-N 311.168 2.552 30 40 DFEB CCC1(CC)CN([C@@H](C)c2cccc(C#N)c2)CCS1(=O)=O 225502163 YTCAFAIZELVZBH-AWEZNQCLSA-N 320.458 2.908 30 40 DFEB CCCCN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)n2)CC1 225408506 QLIHOWUZLMGOAP-UHFFFAOYSA-N 303.366 2.538 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)C3[C@@H]4CCCC[C@@H]34)CC2)cc1 195532233 UTLYAVZTCASILB-QZTJIDSGSA-N 323.440 2.639 30 40 DFEB CC[C@H](/N=C(/O)Nc1ncn(C(C)(C)C)n1)c1nc(C)cs1 330800294 GIQWVOCAYFICCX-JTQLQIEISA-N 322.438 3.275 30 40 DFEB N#Cc1cccnc1NC[C@H](O)COc1cccc2ccccc12 58215153 COWQNGYUOJRAIG-INIZCTEOSA-N 319.364 2.958 30 40 DFEB CC(C)[C@H]1OCC[C@@H]1CNC(=O)N[C@@H](C)c1ccc(C#N)cc1 96455016 QUQSXOBMTQAGEC-IAOVAPTHSA-N 315.417 2.980 30 40 DFEB C=CCn1c(Cc2csc(NC(=O)C(C)C)n2)n[nH]c1=S 12973214 NWUMNWRUXLPIKI-UHFFFAOYSA-N 323.447 2.768 30 40 DFEB N#CCN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2 13142489 MRISYLBZBSYKTO-BMGDILEWSA-N 314.385 2.607 30 40 DFEB N#Cc1ccc(C(=O)NCC[C@@H](CCO)c2ccccc2)cc1 206624690 JGVBTLZMDBBLQN-KRWDZBQOSA-N 308.381 2.844 30 40 DFEB N#Cc1ccc(C(=O)NCC[C@H](CCO)c2ccccc2)cc1 206624731 JGVBTLZMDBBLQN-QGZVFWFLSA-N 308.381 2.844 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc2c(c1)OCO2 4023685 FVHSYISIKIICPU-NSHDSACASA-N 313.353 2.662 30 40 DFEB biogenic C[C@@H](Nc1ncc(C(N)=O)cc1Cl)c1ccc(C#N)cc1 54058405 PSJKZAINMYSSPX-SECBINFHSA-N 300.749 2.879 30 40 DFEB O=c1c2c3c(sc2ncn1/N=C/c1ccccn1)CCCC3 1465853 IMJMZRKCLDMJDY-DJKKODMXSA-N 310.382 2.614 30 40 DFEB CN(Cc1ccc(C#N)cc1)Cn1cc(Br)cn1 58325107 IOEOWMJWKTVREZ-UHFFFAOYSA-N 305.179 2.607 30 40 DFEB Cc1c(CNC[C@@H](c2cccs2)N(C)C)cc(C#N)n1C 48235998 XHLJTRSSBGDBPW-HNNXBMFYSA-N 302.447 2.659 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCN2Cc2ccc(F)cc2C#N)n1 69564502 SGROOZTXYBXTHI-KRWDZBQOSA-N 313.380 2.570 30 40 DFEB N#C[C@@H](c1ccccc1)N1CCN(C(=O)C2CCCCC2)CC1 14137786 BPETYSLFMWBPJD-SFHVURJKSA-N 311.429 2.976 30 40 DFEB N#Cc1ccc(F)c(CNc2cc(C(N)=O)c(F)cc2F)c1 79016830 GMGGFLLTOWYLPH-UHFFFAOYSA-N 305.259 2.687 30 40 DFEB CSc1ccccc1C(=O)ON=C1CCN(C(C)=O)CC1 408613721 ZRFJTSULGJXIJB-UHFFFAOYSA-N 306.387 2.564 30 40 DFEB Cc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1C 408739640 DNTLEFHGWLRITA-GIJQJNRQSA-N 300.431 2.878 30 40 DFEB Cc1nnc(N/N=C\c2ccccc2)n1/N=C/c1ccccc1 31750851 ASFZTLPLTWOYOR-MGYAYREDSA-N 304.357 2.915 30 40 DFEB C#CCN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1OC 2362803204 NCTXYKWIDNJANV-UHFFFAOYSA-N 319.357 2.857 30 40 DFEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC 222824583 ODNVIFIDLHFKKX-GFCCVEGCSA-N 308.809 2.769 30 40 DFEB C=CCn1c(SCCC(=O)O)nc2sc(C)c(C)c2c1=O 96305867 VLVRBGRLJDYEHE-UHFFFAOYSA-N 324.427 2.828 30 40 DFEB N#CC1(CS(=O)(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)CC1 97379591 XSAKPNDKQSSMEJ-ZFWWWQNUSA-N 316.426 2.774 30 40 DFEB N#C[C@H]1CN(C(=O)c2ccsc2)CCN1Cc1ccccc1 79310013 WFSLKUOQPLJMHQ-INIZCTEOSA-N 311.410 2.598 30 40 DFEB COc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 13112079 GRLAGQYJKREIPF-HKWRFOASSA-N 309.413 2.847 30 40 DFEB C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C 4195172 CPQXWBRAMROFKM-UHFFFAOYSA-N 322.364 2.770 30 40 DFEB N#Cc1ncn(CC(=O)c2ccc(Oc3ccccc3)cc2)n1 31620078 BBHNENCIWLUGQS-UHFFFAOYSA-N 304.309 2.825 30 40 DFEB Nc1cc2c(cc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1)OCO2 4548141 ZALANPDWQAPIPG-SNAWJCMRSA-N 312.281 2.802 30 40 DFEB COc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1 19771333 NNHGAOHCBSGGOY-HMMYKYKNSA-N 309.413 2.847 30 40 DFEB Cc1ccccc1CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 8232324 UEYIPYYOJRIWSD-IBGZPJMESA-N 319.364 2.834 30 40 DFEB C[C@H](c1nc(C2CC2)no1)N1CCN(c2ccccc2C#N)CC1 69328594 LTLWFMFLFWDLKL-CYBMUJFWSA-N 323.400 2.702 30 40 DFEB COCc1noc([C@H]2CCCCN2Cc2cccc(C#N)c2)n1 67350486 UXMVBJHQSJHASG-OAHLLOKOSA-N 312.373 2.815 30 40 DFEB COC(=O)CCSCCNc1c(F)cc(C#N)cc1F 71905266 MZCUQQUDRRVYEB-UHFFFAOYSA-N 300.330 2.545 30 40 DFEB C[C@H]1CCC[C@@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 72254842 VVQQNOANTMTFGN-NWDGAFQWSA-N 317.364 2.578 30 40 DFEB CC(C)(C)OC(=O)N1CC[C@]2(c3cccc([N+](=O)[O-])c3)O[C@H]2C1 146992493 GKZOGRFVJHSDBV-XJKSGUPXSA-N 320.345 2.830 30 40 DFEB Cc1cc(S(=O)(=O)Nc2ncccc2C#N)cc(C)c1F 97104537 VTZDRIGFEPMDKG-UHFFFAOYSA-N 305.334 2.510 30 40 DFEB C#CC[C@@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21 390822653 FUNWRPTWTVQACM-AWEZNQCLSA-N 321.376 2.909 30 40 DFEB Cc1cc(-n2ncc(C#N)c2/N=C/N(C)C)nc2ccccc12 4058884 VRADIGLSDAAZRL-YBFXNURJSA-N 304.357 2.822 30 40 DFEB Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)s1 5054144 DANXUMOPZLBPFS-QMMMGPOBSA-N 304.400 2.838 30 40 DFEB N#CCSc1nc(NC[C@@H]2CCCO2)c2ccccc2n1 6476509 KHOYIKZANKBKPI-NSHDSACASA-N 300.387 2.836 30 40 DFEB C#CCn1/c(=N/C(=O)c2ccco2)sc2cc(F)ccc21 100875382 XZMXIWJLYLAXOK-ICFOKQHNSA-N 300.314 2.809 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F 4744032 SWCGYQXTFNYYSV-HPLVRFQDSA-N 320.404 2.574 30 40 DFEB in-vitro C=CCN1C(=O)/C(=C\Nc2ccc3c(c2)OCO3)SC1=S 12062397 IBEKEBHVLMOHMJ-KPKJPENVSA-N 320.395 2.715 30 40 DFEB S=C(N/N=C/c1ccc2ncccc2c1)Nc1cccnc1 37868653 OFWOKNMDCBXJTJ-VXLYETTFSA-N 307.382 2.950 30 40 DFEB CCOc1ccccc1O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C 3349049 GQATXPSCABRYDK-GUYCJALGSA-N 304.390 2.907 30 40 DFEB CC(=O)c1ccc(OC[C@@H](O)CN(CCC#N)CC(C)C)cc1 6654392 LBHVEEBYTBLVKM-KRWDZBQOSA-N 318.417 2.501 30 40 DFEB C#CCOc1ccccc1CN[C@H](C)c1nnc2ccccn12 15594263 VVSFHVSBLWPREM-CQSZACIVSA-N 306.369 2.592 30 40 DFEB Cc1nnsc1C(=O)Nc1sc2c(c1C#N)CCCC2 9250872 QUIYSPQSVPRFKR-UHFFFAOYSA-N 304.400 2.911 30 40 DFEB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1sccc1C#N 9429020 FEMPRRNKCMRLMW-CQSZACIVSA-N 314.414 2.734 30 40 DFEB CC(C)C[C@@]1(C)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O 95348775 GLFPXCRCSJURQO-GOSISDBHSA-N 324.384 2.668 30 40 DFEB CCC(=O)N1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 77961655 ZVSYNLGYRORWGE-UHFFFAOYSA-N 311.307 2.636 30 40 DFEB CCOC(=O)c1sc2nc3c(c(C#N)c2c1N)CCCC3 35323593 MRIGTUAHXHKXMA-UHFFFAOYSA-N 301.371 2.806 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1 408709046 OLERJJQCHKZENB-XJKSGUPXSA-N 316.401 2.885 30 40 DFEB Cc1cccc(OCCCN2C(=O)/C(=N\O)c3ccccc32)c1 39853896 GPPFLZCSELWXHC-ZPHPHTNESA-N 310.353 2.989 30 40 DFEB N#Cc1cccc(C(=O)NCCCn2ncc3ccccc32)c1 72239460 RPBASUBKSDTHTK-UHFFFAOYSA-N 304.353 2.728 30 40 DFEB CCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225817778 MWQPJLJKYMEIRP-MRXNPFEDSA-N 304.346 2.627 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)c1nn(-c2ccccc2)cc1OC 58208758 BGSPCLLDNGSYTJ-CYBMUJFWSA-N 312.373 2.503 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)c2ccc(Br)o2)n1 75128396 COSBPYMZXOOUJL-SECBINFHSA-N 320.146 2.939 30 40 DFEB CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]12CO2 5350841 HRFFGOYSUMKFFX-QIIPPGSGSA-N 303.402 2.802 30 40 DFEB C=CCNC(=O)[C@H](C)N(C)Cc1ccccc1N1CCCCC1 29155325 ZLJPOYYDNNYJKB-INIZCTEOSA-N 315.461 2.799 30 40 DFEB Cc1cc(CCCC(=O)NC2(C#N)CCOCC2)c(C)s1 84081874 UYDGNHFSPCGYIJ-UHFFFAOYSA-N 306.431 2.877 30 40 DFEB N#Cc1ccc(CN2C(=O)CN(c3ccccc3)C2=O)c(F)c1 58003400 RMIIUXADJNTYOQ-UHFFFAOYSA-N 309.300 2.666 30 40 DFEB Cc1nc(-c2ccccc2Cl)nc(SCC(N)=O)c1C#N 9340999 TUHVSQOODWXDSI-UHFFFAOYSA-N 318.789 2.555 30 40 DFEB C=CCCO[C@H](C)C(=O)Nc1cnccc1N1CCCCC1 72281693 ODSNLGQCXIJLQS-CQSZACIVSA-N 303.406 2.992 30 40 DFEB N#Cc1cc(N2CCC[C@H](CC(N)=O)C2)ccc1C(F)(F)F 97144999 FYTLVGLISUOBKR-SNVBAGLBSA-N 311.307 2.669 30 40 DFEB O/N=C1\Cc2ccccc2[C@H]1N1CCN(Cc2ccccc2)CC1 35079671 PXYWFVJFERFPOJ-YDJIHCHBSA-N 321.424 2.932 30 40 DFEB CCC[C@@H](C)CS(=O)(=O)/N=C(\O)Cc1csc(C)n1 79029206 UZYAHGCIZUPTSE-SECBINFHSA-N 304.437 2.717 30 40 DFEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 225858591 ROTNDGHSERIYNJ-CQSZACIVSA-N 316.449 2.933 30 40 DFEB C=CCN1C(=O)CCC12CCC(NCc1nccs1)CC2 96228563 ZIHYUXQLUVYQCW-UHFFFAOYSA-N 305.447 2.723 30 40 DFEB CCOC(=O)/C(Br)=N\Nc1ccc(F)cc1F 16158827 DMRIDXGDMAOOMY-OQLLNIDSSA-N 307.094 2.648 30 40 DFEB Cn1cnnc1-c1cccc(NC(=O)c2cccc(C#N)c2)c1 32028797 SKJFIEIWAGSWHG-UHFFFAOYSA-N 303.325 2.606 30 40 DFEB CN(C)c1ccc(/C=N/OCC(=O)N(C)c2ccccc2)cc1 2627568 IJNUJORSQIAEGG-CPNJWEJPSA-N 311.385 2.766 30 40 DFEB N#Cc1ccc(CSc2nnnn2-c2ccccc2)c(F)c1 11297131 XYYTWBZSKLNQKT-UHFFFAOYSA-N 311.345 2.965 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)Nc3cccc(F)c3)CC2)nc1 14160757 ZECSZFAIJJTJFE-UHFFFAOYSA-N 324.359 2.947 30 40 DFEB C/N=C(/NCc1ccccc1)NCc1cccc(NC(C)=O)c1 95948114 SMSJLTDLDHUBRB-UHFFFAOYSA-N 310.401 2.510 30 40 DFEB Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)C2(C#N)C#N)cc1 218332796 PGGQUHSUNRPEAX-DLBZAZTESA-N 322.389 2.968 30 40 DFEB N#Cc1cc(C(F)(F)F)cc(I)c1N 43827635 HYSBOABQOSFNPT-UHFFFAOYSA-N 312.032 2.764 30 40 DFEB COc1cc(OC)cc([C@@H](O)CNc2ccc(F)cc2C#N)c1 96429531 FGOFMPXJEIKYTL-KRWDZBQOSA-N 316.332 2.860 30 40 DFEB CO/N=C(/C1=NOCCO1)c1ccccc1COC(C)(C)C 1857793100 JAKMPNOVKJNZPN-SAPNQHFASA-N 306.362 2.713 30 40 DFEB CC1=CC(=O)/C(=C(/C)Nc2cc(-c3ccccc3)n[nH]2)C(=O)O1 101406642 ASXSFHNMYSPEQT-LFIBNONCSA-N 309.325 2.792 30 40 DFEB N#CCc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1 7504704 MQVCTHVUQXGJSU-UHFFFAOYSA-N 321.380 2.842 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCC1CCCCC1 8300557 VNTSFGFOBBPENU-YESZJQIVSA-N 321.534 2.927 30 40 DFEB biogenic,in-vitro C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2ccccc2)C1=O 58184437 FUMDALRAYJPGFL-SFHVURJKSA-N 305.337 2.525 30 40 DFEB Cn1cc(C#N)cc1C(=O)N1CCSC2(CCCCC2)C1 81808898 TZRFJESAMSRFHY-UHFFFAOYSA-N 303.431 2.789 30 40 DFEB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1ccc(C#N)cc1 65519575 PDWXGLUUUCUKJP-SUMWQHHRSA-N 305.381 2.926 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NC2CCC(C)CC2)cc1 4702975 HGRHWCBNGHTPGX-UHFFFAOYSA-N 316.401 2.885 30 40 DFEB CC(=O)O/N=C(\C)c1ncc(C(F)(F)F)cc1N1CCCC1 8781853 DSLGZOHSQXQSPY-DJKKODMXSA-N 315.295 2.988 30 40 DFEB O=C1COc2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2N1 7333655 CWJDRKQYHGBSHT-FNORWQNLSA-N 324.292 2.822 30 40 DFEB C=CCO[C@@H](C)C(=O)NCc1ccc(OCC(F)(F)F)cc1 71831397 ILSPRSSJTZFCAB-NSHDSACASA-N 317.307 2.835 30 40 DFEB Cc1cc(NCC(C)(C)C(N)=O)n2c(nc3ccccc32)c1C#N 71955515 BGFKOPVZDMMLOW-UHFFFAOYSA-N 321.384 2.591 30 40 DFEB C[C@@H](c1ccco1)N(C)S(=O)(=O)c1cccc(F)c1C#N 72301956 PKGQFXOSQUQRJI-JTQLQIEISA-N 308.334 2.672 30 40 DFEB COc1ccc(NC(=O)COc2cccc(/C=N\O)c2)cc1 409375812 PLTNLFQGKRTERG-YVLHZVERSA-N 300.314 2.521 30 40 DFEB N#Cc1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c(F)c1 409213734 VBVGUEUSQYEKKL-UHFFFAOYSA-N 300.245 2.963 30 40 DFEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 408725642 NCEDINSMCGPJHS-FQLRNTDVSA-N 306.365 2.526 30 40 DFEB COc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218093923 HUAYICMMBVPYAJ-BBWFWOEESA-N 313.378 2.775 30 40 DFEB C=CCn1nc(-c2ccc(C)c(C)c2)cc(C(=O)OCC)c1=O 225965744 NNQLRVYTRNUBOE-UHFFFAOYSA-N 312.369 2.890 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)SC1=S 12567297 XPYQWSWXVUCWRN-WQLSENKSSA-N 307.396 2.788 30 40 DFEB CCOC(=O)/C(=C/Nc1nc2ccc(OC)cc2s1)C(C)=O 13640045 QJRVFFJBDFCYPN-DHZHZOJOSA-N 320.370 2.753 30 40 DFEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(Cl)cn1 100816057 BDQIQBDCNMEDFB-FLIBITNWSA-N 300.701 2.833 30 40 DFEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)OCCO2 7890719 NBWKRJVDSXJNSY-WOJGMQOQSA-N 312.325 2.992 30 40 DFEB NC(N)=N/N=C(\N=N/c1ccccc1)c1cccc2cccnc12 103916633 TUDUDEOSTLBRDL-YTEQCHQYSA-N 317.356 2.954 30 40 DFEB Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCCOc1ccccc1 39853943 BBRBXDUXWOBPPC-ZPHPHTNESA-N 310.353 2.989 30 40 DFEB N#Cc1ccc(NC(=O)CCC(=O)NCc2cccs2)cc1 4602504 BVBJTHHETXYZNA-UHFFFAOYSA-N 313.382 2.655 30 40 DFEB COc1ccc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc1 8521526 PFKXRZIBTMSWNM-WOJGMQOQSA-N 315.373 2.530 30 40 DFEB CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CC#N)cc2)c1 6602055 XIMLHBLZBJHQCJ-UHFFFAOYSA-N 321.336 2.994 30 40 DFEB C[C@]1(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@]1(C#N)C(N)=O 4751691 AULLVELPQDRFRM-IPELMVKDSA-N 304.349 2.668 30 40 DFEB CCC(=O)N1CC[C@H](Nc2ccc(Br)cc2C#N)C1 96008523 ARVYSNADSOKNNI-LBPRGKRZSA-N 322.206 2.744 30 40 DFEB C=C(C)CN(CC)CC(=O)Nc1ccc(N2CCCC2=O)cc1 9691872 WOGJHHOTFFZMQN-UHFFFAOYSA-N 315.417 2.650 30 40 DFEB C[C@H](C#N)CN(C)C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 58328707 IFGDOGWWJWUJHQ-GDBMZVCRSA-N 317.408 2.656 30 40 DFEB N#CCSc1nc(=O)n(-c2ccc(Cl)cc2)c2c1CCC2 15840477 BMLXBXGYRJNAPM-UHFFFAOYSA-N 317.801 2.990 30 40 DFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N[C@H]2c2cccc(F)c2)cc1 104127574 HXUQXPMWAVGNQW-IDTYTIONSA-N 311.312 2.843 30 40 DFEB N#Cc1ccccc1N1CCCN(Cc2noc(C3CC3)n2)CC1 53609504 VTJXOANALMENOQ-UHFFFAOYSA-N 323.400 2.531 30 40 DFEB Cc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccc2ccccc12 104016289 OAHLARPMJMZJKF-UHFFFAOYSA-N 300.325 2.537 30 40 DFEB CSC/C(O)=N/S(=O)(=O)c1cccc(C(F)(F)F)c1 48514542 UTOYDIIYXQRAPU-UHFFFAOYSA-N 313.322 2.714 30 40 DFEB CCOC(=O)/C(=N\O)C1=NC2(CCCC2)Cc2ccccc21 13532380 SGTGJCSTOIKLIM-CYVLTUHYSA-N 300.358 2.738 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc1 4739137 YVOJHTGQRGDKIH-GIDUJCDVSA-N 321.680 2.997 30 40 DFEB COC(=O)[C@H](N[C@H](C)c1csc(C)n1)c1cccc(C#N)c1 83031456 MGAFXBHMRFUVEG-MEBBXXQBSA-N 315.398 2.888 30 40 DFEB Cc1nc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc(C)c1C 9498328 PAKCWGLSDLIKTM-CZUORRHYSA-N 320.462 2.937 30 40 DFEB C=CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1OC 408820464 WGZVPMRAEDKAQV-LCYFTJDESA-N 305.355 2.926 30 40 DFEB N/C(=N\CCOc1ncc(Cl)cc1Cl)N1CCCCC1 95966465 GJRLJJDPSWTMHD-UHFFFAOYSA-N 317.220 2.568 30 40 DFEB C[C@@H]1CN(CCCCNc2ncc(C#N)cc2Cl)C[C@@H](C)O1 267966265 UVYQGKVPWLUSPU-CHWSQXEVSA-N 322.840 2.908 30 40 DFEB C#CCOc1ccc(CCNC(=O)Nc2nccs2)cc1 58014436 RNABRBCGBGUHDU-UHFFFAOYSA-N 301.371 2.519 30 40 DFEB N#Cc1nn(CC(=O)NCc2ccccc2)c2ccc(Cl)cc12 70014660 QUMRUPPBIIZSQI-UHFFFAOYSA-N 324.771 2.878 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc(OC)c3c(c2)OCO3)C1=O 16195894 CMZLONLOGPNKRQ-KPKJPENVSA-N 319.338 2.646 30 40 DFEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1 528082 DDDIBAPQQGVGOO-UHFFFAOYSA-N 317.418 2.628 30 40 DFEB CCc1c(OC)c(C#N)c2n(C)c3cc(C)c(C)cc3n2c1=O 1610101 BHYMZDGYWUNILH-UHFFFAOYSA-N 309.369 2.851 30 40 DFEB CC(=O)C1=C(O)CC(C#N)(C#N)C(C#N)(C#N)[C@H]1c1ccccc1 535192 HRAZPIVNLHMWBY-INIZCTEOSA-N 316.320 2.642 30 40 DFEB N#C[C@H](C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1 103259625 WIIFNMOHBHYPHC-SNVBAGLBSA-N 311.168 2.938 30 40 DFEB CCc1cc(C#N)c(NC(=O)c2csc(NC(C)=O)n2)s1 76040687 UCWIZTIAFHMUTM-UHFFFAOYSA-N 320.399 2.849 30 40 DFEB CCCOc1ccc2c(c1)C(=O)/C(=C\c1csnn1)CO2 58183378 DYSCHCUGDPZELP-POHAHGRESA-N 302.355 2.986 30 40 DFEB O=C1COc2ccc(C(=O)/C=C/c3cccc4c3OCO4)cc2N1 58195078 LBVXMBZYLOJNMW-GQCTYLIASA-N 323.304 2.642 30 40 DFEB COc1cc(/C=C/c2ccc(C#N)cn2)ccc1OCC(=O)O 48326881 JPJVJRHZWWGKRH-GORDUTHDSA-N 310.309 2.596 30 40 DFEB C=CCc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(OC)c1O 4302865 WBRLAXFWPNVSOY-VCHYOVAHSA-N 312.373 2.982 30 40 DFEB CN(Cc1ccc(F)cc1C#N)S(=O)(=O)Cc1ccccc1 71797097 QERHPXBIZTUUKV-UHFFFAOYSA-N 318.373 2.659 30 40 DFEB C=CCCS(=O)(=O)N[C@@H](C)c1ccc(NC(=O)C2CC2)cc1 79108386 UJAJUWIUEBRBCU-LBPRGKRZSA-N 322.430 2.592 30 40 DFEB CCCC(=O)Oc1ccc(/C=C2\C(=O)ON=C2C)cc1OC 96193650 VFOMHYDTLHDFDJ-WQLSENKSSA-N 303.314 2.717 30 40 DFEB C[C@H](SCc1ccccc1)C(=O)N(CCC#N)CCC#N 58312609 IFIRWIKZBRYEFX-AWEZNQCLSA-N 301.415 2.964 30 40 DFEB C=CCN1C(=O)NC(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C1=O 6262675 YSUDFRURILLBOP-KAMYIIQDSA-N 312.369 2.632 30 40 DFEB COc1cc(C#N)ccc1O[C@@H](C(=O)NC1CC1)c1ccccc1 7186805 BIXOHZJYJBAQCY-GOSISDBHSA-N 322.364 2.966 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1[N+](=O)[O-] 100005771 QRMNCEZIEKLMPK-SDXDJHTJSA-N 323.312 2.785 30 40 DFEB C#CCN1CCCC[C@H]1C(=O)Nc1ccc(OC(F)F)cc1 40134948 JUNRTUYJKFEPCP-AWEZNQCLSA-N 308.328 2.714 30 40 DFEB Cc1cnn([C@@H]2CCCN(C(=O)c3sccc3C#N)C2)c1 69564476 XACDJQYENZGZBU-CYBMUJFWSA-N 300.387 2.602 30 40 DFEB Cc1oc(NC(=O)CN(C)Cc2cccs2)c(C#N)c1C 65503943 LYUHUBQMHBBTIL-UHFFFAOYSA-N 303.387 2.900 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccc(Cn3cccn3)cc2)cc1 14240577 LTMNYYUCDOSRPK-UHFFFAOYSA-N 316.364 2.733 30 40 DFEB CCCN(C)S(=O)(=O)/N=C(\O)c1ccc2[nH]c(C)c(C)c2c1 89955544 IQZBDNFGJZRRJC-UHFFFAOYSA-N 323.418 2.676 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NC[C@]2(CCO)CCOC2)c1 97163614 GJPYCVXKIBXLFG-AWEZNQCLSA-N 314.307 2.778 30 40 DFEB CCc1cc(C#N)c(NC(=O)CCOC2CCOCC2)s1 84531377 UPQOMUYQNIMDRN-UHFFFAOYSA-N 308.403 2.706 30 40 DFEB COc1ccc(F)cc1S(=O)(=O)Nc1cccc(C#N)c1 74934638 IEUZQILZXYNHCC-UHFFFAOYSA-N 306.318 2.507 30 40 DFEB N#C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)CCO1 78912027 GLPSJEQYMUINDK-MCIONIFRSA-N 324.302 2.560 30 40 DFEB CC[C@@H](CC#N)NCc1c(Cl)cccc1N1CCN(C)CC1 583651006 FDRGFQPRXRJJLW-AWEZNQCLSA-N 320.868 2.874 30 40 DFEB N#Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 33869463 JZJGIGPIYJYNKV-UHFFFAOYSA-N 309.350 2.907 30 40 DFEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(N)cc2)cc1C 2089 LFAXYIHYMGEIHW-UHFFFAOYSA-N 304.371 2.579 30 40 DFEB in-man CCn1c(=O)c(/C=N/c2nnc(C)s2)c(O)c2ccccc21 100192914 ZAFHCBDLUNUQNR-LZYBPNLTSA-N 314.370 2.638 30 40 DFEB CCOC(=O)Cn1cc(C#N)c2cc(Br)ccc21 555399 JPZAFIRIKQOXGM-UHFFFAOYSA-N 307.147 2.839 30 40 DFEB O=S(=O)(Cc1ccccc1)/N=C(\O)Cc1cccc(F)c1 48595091 SQOSWGKOUNGVBP-UHFFFAOYSA-N 307.346 2.855 30 40 DFEB N#Cc1cccc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)c1 14176531 JKTLRIWEFHVYTN-AUWJEWJLSA-N 318.288 2.631 30 40 DFEB CCc1nc([C@@H]2CCCN2Cc2ccc(F)cc2C#N)no1 72255059 YUCRMZXQDLVFKP-AWEZNQCLSA-N 300.337 2.980 30 40 DFEB C#CCN(CC1CC1)c1nc(-c2ccncc2)nc2c1CCC2 95437074 FDBBQYCAYVMCBP-UHFFFAOYSA-N 304.397 2.877 30 40 DFEB C#CCOCCC(=O)Nc1cccc2oc(C(F)(F)F)nc12 95980683 NRVOFYAIWGYPJO-UHFFFAOYSA-N 312.247 2.825 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccncc1)C2 96056897 LXJBNZITCVKFIJ-ROUUACIJSA-N 302.418 2.655 30 40 DFEB Cc1cc(N2CCCN(c3ccc(C#N)cc3)CC2)nc(C)n1 52189396 AYPMWJAACPGFPC-UHFFFAOYSA-N 307.401 2.682 30 40 DFEB COc1ccc(C(=O)N(CC#N)C2CC2)cc1Br 58282944 JZDLUJKUFFPWGU-UHFFFAOYSA-N 309.163 2.586 30 40 DFEB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(C#N)cn1 69896675 RGVNEAFOWXXKEO-UHFFFAOYSA-N 310.309 2.521 30 40 DFEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 96031528 YQDZGFAYWGWSJK-GDWHUGQFSA-N 304.430 2.850 30 40 DFEB in-vitro C[C@H](O)[C@H]1CCCN(c2ccc(Br)cc2C#N)C1 96008531 POUNLZZDPRVYQZ-QWRGUYRKSA-N 309.207 2.918 30 40 DFEB Nc1nnnn1/N=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1 16430423 PUQIGQPZQLFMDJ-SOFYXZRVSA-N 323.143 2.704 30 40 DFEB COCc1cccc(C(=O)OCCOc2ccc(C#N)cc2)c1 17166247 RTHQTKQXVSORHV-UHFFFAOYSA-N 311.337 2.940 30 40 DFEB Cc1cc(OC[C@@H]2CCCN(c3cccc(C#N)n3)C2)ccn1 1776001494 WOOVWMHFEGZOMD-OAHLLOKOSA-N 308.385 2.952 30 40 DFEB C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cccc(OC)c21 100910318 FEAPQTXZLFUGCB-ICFOKQHNSA-N 302.399 2.818 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1 100512332 FURULAWSZQWQKN-SDXDJHTJSA-N 323.312 2.785 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1cc2c(s1)-c1ccccc1CC2 102389146 IHZZKCQZFOIHBH-ZDUSSCGKSA-N 310.378 2.582 30 40 DFEB CC/N=C1/S/C(=C/c2ccc(O)c(OC)c2)C(=O)N1CC 27530325 BUZBTKMGTPBZBQ-YOXRYGNQSA-N 306.387 2.713 30 40 DFEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1O 104388508 DGTCGNJDVGWKPJ-CPNJWEJPSA-N 312.369 2.988 30 40 DFEB COc1ccc(C(=O)NCCNc2cccc(F)c2C#N)cc1 47341156 WEGFVIFNOAJTAR-UHFFFAOYSA-N 313.332 2.548 30 40 DFEB C=CCCS(=O)(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1 95984240 KFOXIVKARGBLJM-KGLIPLIRSA-N 315.822 2.666 30 40 DFEB O=C(/N=C(\c1ccccc1)N1CCOCC1)c1ccccc1F 226753105 PYJHACGYPVALND-LVZFUZTISA-N 312.344 2.745 30 40 DFEB C=CCNC(=S)Nc1nc(Cl)cc(N2CCCCC2)n1 225926299 CMVJWDSASLMTRX-UHFFFAOYSA-N 311.842 2.593 30 40 DFEB Cc1cccc2c(C/C(O)=N/S(=O)(=O)CC3CC3)c[nH]c12 96422146 ITVVJNYFIOAXSR-UHFFFAOYSA-N 306.387 2.715 30 40 DFEB CC/N=C(/NCC)NCc1cnn(-c2ccc(Cl)cc2)c1 97212543 PDEUNYQAVVSAJQ-UHFFFAOYSA-N 305.813 2.601 30 40 DFEB C=CCNC(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1ccccc1C 257229702 FZEQANCPIGJAIS-WBVHZDCISA-N 300.402 2.597 30 40 DFEB CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 585163861 KDQCDFXIVFFOGD-UHFFFAOYSA-N 324.613 2.745 30 40 DFEB N#Cc1cc(F)c(N2CCN(C(=O)C3CCCC3)CC2)c(F)c1 58266916 SNUFMWFAZPPSDF-UHFFFAOYSA-N 319.355 2.675 30 40 DFEB C[C@H](Oc1ccccc1C#N)C(=O)N(CCC#N)CC1CCC1 72271066 IQTJFESUCXCNFY-AWEZNQCLSA-N 311.385 2.868 30 40 DFEB C=CCc1ccc(/C=N/Nc2ccc(-n3ccnc3)nn2)cc1 4135524 VUCYARNLHCNWDM-XDHOZWIPSA-N 304.357 2.837 30 40 DFEB N#Cc1cccc([C@@H](NCc2ccc(F)cc2)P(=O)(O)O)c1 12997476 WYGXMJPJYAAHET-HNNXBMFYSA-N 320.260 2.663 30 40 DFEB Cc1cccc(C(=O)NCCC(=O)Nc2cccc(C#N)c2)c1 15738838 ISZIKFRMAREBHQ-UHFFFAOYSA-N 307.353 2.625 30 40 DFEB Cc1ccc2c(C(=O)[C@@H](C#N)C(=O)c3cc(C)nn3C)c[nH]c2c1 100871448 MHRGDQXQQGPART-CYBMUJFWSA-N 320.352 2.724 30 40 DFEB NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1 378072 UPCUESMFMJVGBA-NDENLUEZSA-N 324.331 2.686 30 40 DFEB CC1=NNC(=O)[C@@H]1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N 104815716 NHEDVEFKXMUOED-QWHCGFSZSA-N 320.274 2.574 30 40 DFEB N#C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)c1cocn1 105758208 DJLMNNQHVTZVSI-JTQLQIEISA-N 324.123 2.943 30 40 DFEB Cc1nnc(NCc2ccc3c(c2)CCCN3C)c(C#N)c1C 58555570 RKLPDJRCSFXDHL-UHFFFAOYSA-N 307.401 2.960 30 40 DFEB COCc1noc([C@@H]2CCCCN2Cc2cccc(C#N)c2)n1 67350483 UXMVBJHQSJHASG-HNNXBMFYSA-N 312.373 2.815 30 40 DFEB C=CCNc1nnc(Sc2ccc3nccnc3n2)s1 95395422 VEGATGZPFFOXML-UHFFFAOYSA-N 302.388 2.625 30 40 DFEB CC(C)Oc1ccc(C#N)cc1NC(=O)N1CCCC[C@H]1CO 84621998 ALECYGLYDKHIDQ-AWEZNQCLSA-N 317.389 2.724 30 40 DFEB CCC[C@@H]1CN(C(=O)N[C@H](C)c2cccc(C#N)c2)CCO1 95442740 ABNRJSYAFHZZML-CZUORRHYSA-N 301.390 2.830 30 40 DFEB N#CCc1ccc(OCCNC(=O)N2CCC3(CCC3)C2)cc1 95412514 WWOMFFMIDYBYEZ-UHFFFAOYSA-N 313.401 2.717 30 40 DFEB COc1ccc(/N=C\c2ccc(N3CCOCC3)c(F)c2)cn1 409139785 OQDOEEOKLLHLMU-ODLFYWEKSA-N 315.348 2.817 30 40 DFEB Nc1nnnn1/N=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 35189328 QYDBWRRSSHMUFD-SOFYXZRVSA-N 323.143 2.704 30 40 DFEB C[C@H](NC(=O)OC(C)(C)C)[C@@H](C#N)N(O)Cc1ccccc1 3849360 RMXAIIKEGNPWLZ-GXTWGEPZSA-N 305.378 2.683 30 40 DFEB biogenic COc1ccc(CC(=O)O[C@H]2CCCC[C@@H]2C#N)cc1OC 78612009 ZNRHOOHULUVJAL-KGLIPLIRSA-N 303.358 2.872 30 40 DFEB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225793949 UNCBAFBJUWTVOJ-KRWDZBQOSA-N 318.373 2.873 30 40 DFEB COc1ccc(Cn2nnnc2S[C@H](C)CCC#N)cc1 225439350 MYZWPILMWBWWFH-LLVKDONJSA-N 303.391 2.514 30 40 DFEB CN(Cc1ccco1)C(=O)COc1ccc(C#N)c(Cl)c1 190259397 QZZMGZYULNQGSU-UHFFFAOYSA-N 304.733 2.842 30 40 DFEB C=CCn1ncc(CN2[C@H]3CC[C@H]2c2cnc(C)nc2C3)c1C 257335015 YIIJDCIJXMABSQ-YJBOKZPZSA-N 309.417 2.738 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N(C)Cc1cccs1 5629867 FOFTWGCFPPRVOO-UHFFFAOYSA-N 316.382 2.666 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1ccccn1 12324861 DTDXQKRGXGIRAA-ZDUSSCGKSA-N 311.345 2.687 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)N(CC)C[C@H]1CCCO1 69037828 FUXZWSGDOYYJLJ-CQSZACIVSA-N 317.389 2.990 30 40 DFEB CN(Cc1cccc(C#N)c1)C(=O)c1cnc2ccccc2n1 24996384 WBHGDNVYPHJZLG-UHFFFAOYSA-N 302.337 2.774 30 40 DFEB COc1ccc(CN(C)CC(=O)Nc2ccccc2C#N)cc1 3445155 NKQKQKRLFXPOCY-UHFFFAOYSA-N 309.369 2.637 30 40 DFEB C[C@@H](NC[C@@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 12979836 YFCHWKOTJRPCOQ-CXAGYDPISA-N 314.360 2.788 30 40 DFEB Cc1ccc(-n2c(N)c(C#N)c3c(c2=O)CO[C@@H](C(C)C)C3)cc1 6760336 YCUXHZJQNBDBRT-QGZVFWFLSA-N 323.396 2.697 30 40 DFEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)CC1CCCCC1 71892479 KPZSYQJWEBUPFQ-CYBMUJFWSA-N 303.424 2.812 30 40 DFEB COc1cccc([C@H](C#N)NC(=O)[C@H]2CC=CCC2)c1OC 71847779 RDMYCUMEWMVJPA-JSGCOSHPSA-N 300.358 2.741 30 40 DFEB N#Cc1ccccc1Oc1ccc(NC(=O)NCCCO)cc1 72025843 KZBJNIHFWVBGEL-UHFFFAOYSA-N 311.341 2.854 30 40 DFEB Cc1nc(CO/N=C/C(=O)Nc2ccc(F)cc2F)oc1C 89558522 FBKURVFGAOPHLK-UBKPWBPPSA-N 309.272 2.711 30 40 DFEB N#Cc1ccccc1OCCSCc1cccc(C(N)=O)c1 89809551 ZSKOQCZEPCZQSE-UHFFFAOYSA-N 312.394 2.969 30 40 DFEB CSC1=NC(C)=C(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1 408729556 CJMOPXQKRALJGG-CYBMUJFWSA-N 305.359 2.821 30 40 DFEB N#CCC1(O)C[C@@H]2CC[C@H](C1)N2C(=O)OCc1ccccc1 409432443 NXKCKHBOCBTHNL-FKEKPDDDSA-N 300.358 2.595 30 40 DFEB COc1ccc(COc2nn(C(C)(C)C)c(N)c2C#N)cc1 225835685 BVKAHUQSNKFKRP-UHFFFAOYSA-N 300.362 2.680 30 40 DFEB COc1cccc(/C=N/Nc2snc(SC)c2C#N)c1O 4491899 KLVAFTQITXBMCX-VIZOYTHASA-N 320.399 2.897 30 40 DFEB N#Cc1ccnc(N2CCN(Cc3ccc(Cl)s3)CC2)c1 44895701 MUCLLBHNPUEVFB-UHFFFAOYSA-N 318.833 2.990 30 40 DFEB C=C(C)C(=O)Oc1ccccc1[C@H]1NC(=O)c2ccccc2O1 2223781 BIOGCNCVVYZIKE-KRWDZBQOSA-N 309.321 2.989 30 40 DFEB CN(CCOc1ccccc1)CC(=O)Nc1cccc(C#N)c1 3428584 TYADSDLZWCLQEI-UHFFFAOYSA-N 309.369 2.508 30 40 DFEB N#CCOc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1 6909208 XELTXXDMHLDGIN-MDZDMXLPSA-N 303.321 2.996 30 40 DFEB CC(C)Cn1ncc(C(=O)N(C)C2(C#N)CCC2)c1C(F)F 96005837 SLAMPRDSKFPTQS-UHFFFAOYSA-N 310.348 2.995 30 40 DFEB C[C@@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 72254838 VVQQNOANTMTFGN-NEPJUHHUSA-N 317.364 2.578 30 40 DFEB C=CCOC1CCN(C(=O)[C@H]2C[C@H]2c2ccc(OC)cc2)CC1 83943801 DEEBPIWIFSHHEB-ROUUACIJSA-N 315.413 2.992 30 40 DFEB N#CCC(=O)c1ccc(I)c(F)c1F 98210943 UNFIILLJASACCW-UHFFFAOYSA-N 307.037 2.666 30 40 DFEB CN1C[C@H](c2ccccc2)[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 108173543 MFPUIRHQZITFOL-WBVHZDCISA-N 322.368 2.976 30 40 DFEB Cc1nn(CCCOc2ccc(Cl)cc2)c(=O)c(C#N)c1C 8251583 VOMDCQQEZNNNKX-UHFFFAOYSA-N 317.776 2.854 30 40 DFEB N#Cc1cccnc1N1CCC[C@H](COc2nccs2)C1 2298182292 FSTXZYKTRSOPJQ-LBPRGKRZSA-N 300.387 2.705 30 40 DFEB CCC[C@@H](C#N)NC(=O)CCCOc1cccc(C(C)=O)c1 69439154 SOXBCXPYCSGCKQ-HNNXBMFYSA-N 302.374 2.857 30 40 DFEB N#CCCN(C(=O)COC(=O)c1ccccc1)c1ccccc1 2637321 POOAAKNKDZWAKX-UHFFFAOYSA-N 308.337 2.790 30 40 DFEB CS(=O)(=O)c1cccc(NCc2cc(C#N)ccc2F)c1 96453179 KSXLMUQUOCCHIA-UHFFFAOYSA-N 304.346 2.713 30 40 DFEB N#Cc1cc(NCCc2cn3c(n2)CCCC3)ccc1[N+](=O)[O-] 97104439 DGNDOYHLCURSCU-UHFFFAOYSA-N 311.345 2.654 30 40 DFEB N#Cc1ccc(NC[C@@H](O)COc2ccc(F)c(F)c2)c(F)c1 78512383 ZCMIAUUHWDDTSY-LLVKDONJSA-N 322.286 2.827 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc3c(cc2OC)OCO3)C1=O 409063961 FJNHBPFZGMCJKD-AWNIVKPZSA-N 319.338 2.646 30 40 DFEB N#Cc1ccc(S(=O)(=O)NC(=O)C2=CCCCC2)cc1Cl 124085531 MAMKADLQUVZLKI-UHFFFAOYSA-N 324.789 2.517 30 40 DFEB Cc1cc(N2CC[C@@H](C(=O)N(C)c3ccccc3)C2)c(C#N)cn1 574805503 GLWQHODLVCNFAM-OAHLLOKOSA-N 320.396 2.751 30 40 DFEB CN(C(=O)c1cccc(C#N)c1)c1ncccc1Br 97372277 QKZDXZSPHZUWEP-UHFFFAOYSA-N 316.158 2.992 30 40 DFEB Cc1ccsc1[C@H]1C2=C(C[C@H](C)CC2=O)Nc2ncnn21 19959635 MBKAXXASJMJRBP-ISVAXAHUSA-N 300.387 2.916 30 40 DFEB O=C(/C(=N/O)c1nc2ccccc2s1)c1ccc(O)cc1O 32501379 GUTBTYKJHIVQMJ-LGMDPLHJSA-N 314.322 2.769 30 40 DFEB C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCCC3)C(=O)O[C@@H]1C2 4084435 JQYDLNMBBDOHSZ-ZUBXJJBOSA-N 319.445 2.609 30 40 DFEB N#Cc1ccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)cc1 502642 ZRAYBBDNEDFVQB-UHFFFAOYSA-N 310.320 2.899 30 40 DFEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccc(F)cc2)CC1 100965991 AAVITEKHCNORNJ-OGIFLSRRSA-N 303.381 2.576 30 40 DFEB N#Cc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1 24620849 GDZVKQBAGHSBED-UHFFFAOYSA-N 319.408 2.559 30 40 DFEB C#CCN(CC1CCN(C(C)=O)CC1)[C@@H]1CCc2ccccc21 58343890 PFPONZFPTBBLCT-HXUWFJFHSA-N 310.441 2.868 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1Cl 6307985 LDGAVAOUOBYRNJ-ZDUSSCGKSA-N 322.817 2.862 30 40 DFEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)CC(=O)N2 4944168 MRJMMSNMHHFEOQ-LLVKDONJSA-N 313.382 2.522 30 40 DFEB Cn1ccnc1C[C@@H]1CCCN(Cc2cc(F)ccc2C#N)C1 90004100 UVOSXNLLSUMADN-AWEZNQCLSA-N 312.392 2.886 30 40 DFEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CCOc1ccccc1 7419213 PLNBDMTZKKDEMU-OAHLLOKOSA-N 323.396 2.896 30 40 DFEB CC(C)[C@H](C)N/C(=N\Cc1ccccc1)NC[C@H]1CCOC1 71804110 FOKXKDIDRACLLO-DOTOQJQBSA-N 303.450 2.803 30 40 DFEB C[C@H](CC#N)NC(=O)CCc1cc(F)ccc1Br 97107242 ZQQIWEDEXWSZPR-SECBINFHSA-N 313.170 2.939 30 40 DFEB CCC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1 7506596 SYDVQZVENXZJBV-QGZVFWFLSA-N 302.374 2.713 30 40 DFEB C[C@H](N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1C[C@H]1C1CC1 527699636 JBOFNYOQMVOZJG-VKOGCVSHSA-N 323.440 2.683 30 40 DFEB N#Cc1ccsc1N1CC[C@@H](Sc2nccs2)C1=O 96459448 VWZAAQICVKODTJ-SECBINFHSA-N 307.425 2.974 30 40 DFEB Cn1ccnc(Sc2ccc(C#N)c(C(F)(F)F)c2)c1=O 96501154 KQBGKHUAIVTHGQ-UHFFFAOYSA-N 311.288 2.822 30 40 DFEB C#Cc1cccc(NCc2cc(=O)n3cc(Cl)ccc3n2)c1 46488047 XDDIZZGKTIBDHA-UHFFFAOYSA-N 309.756 2.941 30 40 DFEB CCOC(=O)C1=CNC2=C(C(=O)CCC2)[C@H]1c1cccs1 19932645 JXFZBPZZBHUASD-CQSZACIVSA-N 303.383 2.889 30 40 DFEB N#CCc1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1 40463189 IMYYNFUQMAQCKT-HNNXBMFYSA-N 307.353 2.542 30 40 DFEB CN(C[C@@H](O)c1ccc(F)cc1)c1ccc(C#N)cc1[N+](=O)[O-] 69737195 HBXYQQOVIYLURI-MRXNPFEDSA-N 315.304 2.775 30 40 DFEB CNC(=O)CSc1nc(-c2cccc(F)c2)ccc1C#N 125887 IPMHUCNIUPUJBN-UHFFFAOYSA-N 301.346 2.597 30 40 DFEB CCOc1ccccc1/N=C(\S)NCCCn1ccnc1 101921510 MGNWZPAIBLPCGQ-UHFFFAOYSA-N 304.419 2.879 30 40 DFEB C=CCN/C(S)=N/N=C\c1ccc(OC(C)C)c(OC)c1 5461246 GJULMMWZEDCLPA-YVLHZVERSA-N 307.419 2.878 30 40 DFEB C=CCO[C@@H](C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 72286046 GAUHIHDYIXROLI-JTQLQIEISA-N 321.764 2.597 30 40 DFEB Cn1cnc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)n1 97140549 JGQORPAIVCSJNT-UHFFFAOYSA-N 303.325 2.606 30 40 DFEB Cc1csc([C@H](C#N)C(=O)c2cccc(C3OCCO3)c2)n1 95452838 RQRMCQJVPDBIOG-CYBMUJFWSA-N 314.366 2.987 30 40 DFEB N#Cc1ccc(SCCCNc2ncccn2)c([N+](=O)[O-])c1 68772688 NDHYLSRCDWQOIA-UHFFFAOYSA-N 315.358 2.851 30 40 DFEB COc1ccc(-c2nnc(S)n2/N=C\c2cccnc2)cc1 5745016 KIBUUOISMMRHMX-YVLHZVERSA-N 311.370 2.520 30 40 DFEB NC(=S)N/N=C\c1cn(Cc2ccccc2)c2ccccc12 4458306 AUASIIKQAZWDMU-GRSHGNNSSA-N 308.410 2.857 30 40 DFEB N#Cc1cccnc1NCc1cccnc1OCC(F)(F)F 40511164 AICPMHZACRSXBV-UHFFFAOYSA-N 308.263 2.901 30 40 DFEB C[C@H]1S/C(=N/N=C/c2c(Cl)cccc2Cl)NC1=O 221366 CQQRMHQLMOLZBW-DXOCJUPFSA-N 302.186 2.935 30 40 DFEB COc1ccc2c(c1)S(=O)(=O)C(c1ccccc1)=CC2=O 1585651 PYZICGZEJCPPCZ-UHFFFAOYSA-N 300.335 2.706 30 40 DFEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCCC3)C(=O)O[C@@H]1C2 4084433 JQYDLNMBBDOHSZ-FLDBGCDGSA-N 319.445 2.609 30 40 DFEB CN(C(=O)COC(=O)c1ccc(C#N)cc1)C1CCCCC1 3233122 KGLLQQJEYLJBFM-UHFFFAOYSA-N 300.358 2.506 30 40 DFEB CSc1ccc(NS(=O)(=O)c2cc(C#N)ccc2C)nc1 116603525 SFXOVRPCHBXHNK-UHFFFAOYSA-N 319.411 2.784 30 40 DFEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1cnc(-c2ccsc2)s1 102758168 PKZSCJUYTNMWPZ-JTQLQIEISA-N 319.411 2.719 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)c1n[nH]c2ccccc12 69921690 OMFYKWZJOXKJGG-UHFFFAOYSA-N 305.341 2.514 30 40 DFEB N#C[C@@H](NC(=O)COCc1ccccc1)c1ccc(F)cc1F 68418137 PDSXRCUDNBZEHN-MRXNPFEDSA-N 316.307 2.862 30 40 DFEB N#Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)nc1 72303849 TWVPHPAKDGKZQN-UHFFFAOYSA-N 309.350 2.907 30 40 DFEB N#Cc1cccc(OC[C@@H](O)COc2cccc3[nH]ccc23)c1 95974880 WXUXGDBKIKVJGU-CQSZACIVSA-N 308.337 2.858 30 40 DFEB C#CCC(C)(C)COC(=O)c1cc(N2CCNC2=O)ccc1F 95997383 NMJDOKXGOPYICD-UHFFFAOYSA-N 318.348 2.562 30 40 DFEB C[C@H](N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1C[C@H]1C1CC1 527699642 JBOFNYOQMVOZJG-ZQEOTTOMSA-N 323.440 2.683 30 40 DFEB COc1ccc(CN/N=C(\C)c2ccc(O)cc2O)cc1OC 216055567 PZDUHSDRFVOXLP-YBFXNURJSA-N 316.357 2.629 30 40 DFEB COCCn1nc(OCc2cccc3ccccc23)c(C#N)c1N 225838347 JWPAMPAYJYATDV-UHFFFAOYSA-N 322.368 2.716 30 40 DFEB COc1ccccc1O[C@@H](C)CNC(=O)c1cccc(C#N)c1 96431683 UCQYDMYXASZLAI-ZDUSSCGKSA-N 310.353 2.764 30 40 DFEB N#C[C@@H]1CN(C(=O)c2ccsc2)CCN1Cc1ccccc1 79310015 WFSLKUOQPLJMHQ-MRXNPFEDSA-N 311.410 2.598 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1cc(Cl)ccc1OC 154719078 RMVZFCDAUIYUCI-UHFFFAOYSA-N 310.781 2.712 30 40 DFEB N#Cc1cccc(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)c1 32912084 UAQLQHOFQQORMH-IBGZPJMESA-N 319.408 2.953 30 40 DFEB C/C(=N\Nc1cc(-n2nc(C)cc2C)ncn1)c1ccc(N)cc1 4713137 VXEZVCFEBJCXHT-FYJGNVAPSA-N 321.388 2.697 30 40 DFEB CCc1nc(C#N)c(NC[C@@H](c2ccc(OC)cc2)N(C)C)o1 27792998 QPXPBRPQGQPNNB-HNNXBMFYSA-N 314.389 2.832 30 40 DFEB Cc1cc(C)c(C#N)c(NCc2ccc(-n3cccn3)nc2)n1 25006011 DFYPUNHUMSCXLP-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB CCO[P@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N/O 104309956 VWNKYRQEVGMBBB-AIGDTVQASA-N 301.279 2.978 30 40 DFEB CC1(C)CC(=O)C([C@@H]2CC(=O)N(c3ccccc3)C2=O)=C(O)C1 101418317 WHOLAVRGYNNUEK-LBPRGKRZSA-N 313.353 2.767 30 40 DFEB N#CC1(C(=O)NCc2ccc(N3CCCCC3)nc2)CCCC1 58208742 XUEWTQSQSFWYJC-UHFFFAOYSA-N 312.417 2.772 30 40 DFEB Cc1cc(C)cc(Oc2cc(-n3ncc(C#N)c3N)ncn2)c1 36470946 GUCRZJAYXJVUEM-UHFFFAOYSA-N 306.329 2.525 30 40 DFEB CC1(C)Cc2c(C#N)c(Nc3ccccc3)nc(NN)c2CO1 6662283 KQZGBIGQYXPARS-UHFFFAOYSA-N 309.373 2.834 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@H](C)C1 4889407 AIMQYEDWNJBUHT-QWHCGFSZSA-N 324.384 2.646 30 40 DFEB N#Cc1ccc(OCC(=O)c2ccc(N3CCCC3=O)cc2)cc1 7549285 QUAIRCHKFJWLOG-UHFFFAOYSA-N 320.348 2.947 30 40 DFEB N#CC1(NC(=O)CCn2ccc3ccccc32)CCSCC1 95440073 PAIASICAELJDPR-UHFFFAOYSA-N 313.426 2.937 30 40 DFEB CN(Cc1cc(Br)cn1C)C[C@H](C#N)CCC#N 89755053 SEJLLZBJCCVOJK-NSHDSACASA-N 309.211 2.663 30 40 DFEB C[C@H](Oc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1)C(=O)O 39557413 KWYYPLTVUJXZAW-HPAYWCODSA-N 313.309 2.987 30 40 DFEB N#C[C@@H]1[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1 218604669 FHZRYRAFAURVRY-OAGGEKHMSA-N 301.342 2.905 30 40 DFEB C=CCNC(=O)c1cn[nH]c1-c1cccc(Br)c1 72329031 LLYIVKBUFBOPPT-UHFFFAOYSA-N 306.163 2.755 30 40 DFEB COc1ccc(/C=N\OCC(=O)Nc2ccccc2)cc1OC 33731291 VGVCDOQBHMKIPX-WQRHYEAKSA-N 314.341 2.693 30 40 DFEB C=CCOC[C@@H]1CN(Cc2ccc(F)cc2)Cc2ccnn2C1 96059228 AJHAWWNYKBDSSD-MRXNPFEDSA-N 315.392 2.857 30 40 DFEB CC(C)=NN(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 575421383 PONGGSURHPGFDN-CYBMUJFWSA-N 314.838 2.725 30 40 DFEB C=CCCS(=O)(=O)NCc1ncc(-c2ccc(C)cc2)o1 95420585 DUFDFGDFBDAAJN-UHFFFAOYSA-N 306.387 2.646 30 40 DFEB Cc1cccc(C(=O)N[C@@H](C)C(=O)OCc2cccc(C#N)c2)c1 11779243 MQQMJPYJRMQSDL-AWEZNQCLSA-N 322.364 2.728 30 40 DFEB Cc1cc(OC[C@@H]2CCCN(c3ncccc3C#N)C2)ccn1 1776001505 WYDOKTVICXGNSU-OAHLLOKOSA-N 308.385 2.952 30 40 DFEB N#Cc1ccc(OCCN2CCc3c(ncn3C3CC3)C2)cc1 69444127 QSXVVZYIGQGBLQ-UHFFFAOYSA-N 308.385 2.527 30 40 DFEB N#CN/C(N)=N\P(=O)(Oc1ccccc1)Oc1ccccc1 6575477 FNFCLKQQSFYUEA-UHFFFAOYSA-N 316.257 2.638 30 40 DFEB CCCCCCCC[C@@H](CN1CCOCC1)N1CCOCC1 100923606 OJGROJJUYUUEIP-SFHVURJKSA-N 312.498 2.770 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)c1ccc(F)cc1F 3254369 JEILOJNMFMDTLS-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB N#Cc1ccc(C(=O)NCc2noc(-c3cccs3)n2)cc1 58229614 JOBDEWBTACBVKH-UHFFFAOYSA-N 310.338 2.600 30 40 DFEB Cc1nnc(NCc2ccnc(N3CCCCC3)c2)c(C#N)c1C 44976587 MSFWRDSPYUCSND-UHFFFAOYSA-N 322.416 2.963 30 40 DFEB C/C(=C\C(=O)C[C@]1(O)C(=O)Nc2ccccc21)c1ccccc1 96191628 WBCZOAGZIIMCAS-XSSIKURBSA-N 307.349 2.889 30 40 DFEB COc1c(C(=O)CC#N)ccc(I)c1F 98210944 SEPHCTZKEWDVOL-UHFFFAOYSA-N 319.073 2.535 30 40 DFEB CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)Nc2ccccn2)N1 4622832 KKHDLCVWTDQWON-PTNGSMBKSA-N 321.380 2.555 30 40 DFEB Sc1nnc(-c2ccccn2)n1/N=C/c1c[nH]c2ccccc12 2544538 BVMXNIFZZKJUDU-VXLYETTFSA-N 320.381 2.992 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(C)oc2C)n1 7986056 ASCRLFCPPILCBH-LBPRGKRZSA-N 318.354 2.695 30 40 DFEB OC1=Nc2c(Cl)cc(Cl)cc2/C1=N\N1CCOCC1 22356069 DHJBKNKBNSUFTA-UHFFFAOYSA-N 300.145 2.631 30 40 DFEB CC[C@H]1S/C(=N/N=C\c2ccc(N(CC)CC)cc2)NC1=O 59488415 NAUUKMGUOSGZKF-RQNDZEIBSA-N 318.446 2.864 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(F)cc2)c1 3377418 ITBCGXKWPUNQKR-LICLKQGHSA-N 306.362 2.755 30 40 DFEB N#Cc1ccc(NC(=O)NCc2nc(C3CC3)no2)cc1Cl 59337557 DSQZOYWUIGYTIE-UHFFFAOYSA-N 317.736 2.794 30 40 DFEB C=CCN1C(=O)N[C@@H](c2ccccc2F)C(C(=O)OC)=C1C 12946307 DWAINKJAHBKUKL-AWEZNQCLSA-N 304.321 2.525 30 40 DFEB O=C(O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 5243611 GWEQEBHRKPKIOK-UVTDQMKNSA-N 312.281 2.858 30 40 DFEB C/C(=N\OCC(=O)NCC(F)(F)F)c1cc2ccccc2o1 6513123 LWXQVAPQHBLYOX-DJKKODMXSA-N 314.263 2.852 30 40 DFEB N#Cc1ccc(N2CCC(NCc3ccccc3F)CC2)nc1 67011025 ZQPHORVTVCKODK-UHFFFAOYSA-N 310.376 2.851 30 40 DFEB C#CCOc1cccc(NC(=O)CCCNC(=O)C(C)(C)C)c1 84168976 PELUMPKAMJDSNX-UHFFFAOYSA-N 316.401 2.580 30 40 DFEB N#CC1(C(=O)N2CCCN(c3nccs3)CC2)CCCCC1 71830818 WRLXEQQWSAVOEK-UHFFFAOYSA-N 318.446 2.656 30 40 DFEB Cc1nn(C)c(C)c1S(=O)(=O)/N=C(\O)C1=CCCCCC1 97164000 ZCCHYEWTSZTHGQ-UHFFFAOYSA-N 311.407 2.573 30 40 DFEB N#CCN1CC[C@@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2 61887002 MRISYLBZBSYKTO-QGTPRVQTSA-N 314.385 2.607 30 40 DFEB COc1ccc(C)cc1CC(=O)N1CC(/N=C(/O)C2CCC2)C1 330126764 ITWQVVAWKKFLKO-UHFFFAOYSA-N 316.401 2.514 30 40 DFEB CCOc1cccc(CNC(=O)C(C)(C)C#N)c1OC(F)F 96462136 YNMDONZNKPOWJJ-UHFFFAOYSA-N 312.316 2.853 30 40 DFEB C=CCOC[C@H]1c2c(ncn2C)CCN1Cc1cccs1 96187702 IAGDPMXGJDCPQN-HNNXBMFYSA-N 303.431 2.784 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCc2sccc2C1 12215224 YGTCXCIOEJKFIC-LBPRGKRZSA-N 312.394 2.972 30 40 DFEB Cc1ccc(C(=O)NCCNc2cccc(F)c2C#N)s1 47341159 GYJHPEIGGUCVEZ-UHFFFAOYSA-N 303.362 2.909 30 40 DFEB Cc1cc(N(C)CCCc2n[nH]c(N)c2C#N)c2ccccc2n1 24831808 BLCYOCKTIZFOMB-UHFFFAOYSA-N 320.400 2.789 30 40 DFEB O=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@@H]3C=C[C@H](C3)[C@@]12Cl 101022185 IMTVCXFZYLBGDJ-YUGWGPBPSA-N 311.979 2.989 30 40 DFEB N#Cc1cnn(-c2nnc(-c3ccccc3)c3ccccc23)c1N 1465856 FINMQXHELMDEIW-UHFFFAOYSA-N 312.336 2.936 30 40 DFEB CC(C)c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1 27020610 YMPRIRCTAFRMAH-UHFFFAOYSA-N 310.401 2.992 30 40 DFEB COC(=O)c1ccc(CO/N=C/c2cccc([N+](=O)[O-])c2)cc1 3321240 UTWUFIZHBOSZIA-LICLKQGHSA-N 314.297 2.932 30 40 DFEB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C#N)cc3)CC2=O)c1 20372585 MIPFHFNHPWVTII-HNNXBMFYSA-N 319.364 2.858 30 40 DFEB N#C[C@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1 14183205 UKXAROQMBVSLHA-GOSISDBHSA-N 323.371 2.848 30 40 DFEB N#CCC(=O)Nc1ccc(C(=O)NCc2ccccc2F)cc1 7814195 OFOAPZBGERUPFO-UHFFFAOYSA-N 311.316 2.608 30 40 DFEB CC(C)(C#N)C(=O)N[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1 97047060 GQUDTTJMZQWKJE-SNVBAGLBSA-N 309.772 2.724 30 40 DFEB CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)[C@H]1c1ccccc1 19923240 RTEPCIZTWGBNLH-INIZCTEOSA-N 317.385 2.786 30 40 DFEB CC1=NOC(=O)/C1=C\c1cccc(I)c1 96193619 DKCVVRUSDSGHCO-POHAHGRESA-N 313.094 2.607 30 40 DFEB C[C@@]1(CO)CCCN(Cc2ccc(C#N)cc2Br)C1 97233237 IUPINMLBOHECKR-OAHLLOKOSA-N 323.234 2.915 30 40 DFEB CC/N=C1/S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CC 13425335 PQKGCBWYWSVVFC-IAASEGDQSA-N 304.371 2.727 30 40 DFEB N#Cc1ccccc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 82996 LHNSLUWASOYLJZ-OAHLLOKOSA-N 323.377 3.000 30 40 DFEB Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/N1CCOCC1 6684028 UGEDFMPWIGNDKQ-WOJGMQOQSA-N 318.808 2.559 30 40 DFEB N#Cc1ccc(NC(=O)NC[C@H](O)c2ccc(F)c(F)c2)cc1 32912560 ODHATVIFWXWTAT-HNNXBMFYSA-N 317.295 2.692 30 40 DFEB CC1(C)CC(=O)C2=C(C1)O[C@]1(N3CCOCC3)CCC[C@@H]2C1 100360474 LDCPMWHTGYIJTK-FZKQIMNGSA-N 305.418 2.879 30 40 DFEB CC[C@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1nccs1 89948052 CNMAEOULFGPGFB-KBPBESRZSA-N 315.398 2.970 30 40 DFEB Cc1nc2n(n1)[C@H](c1cccs1)C1=C(C[C@H](C)CC1=O)N2 10339542 LNOJZFNMSKNKFA-RMLUDKJBSA-N 300.387 2.916 30 40 DFEB C=CCn1c(SCCCO)nc2cc(Cl)ccc2c1=O 58085050 RIJFSSUUXUSJIP-UHFFFAOYSA-N 310.806 2.710 30 40 DFEB C=CCO[C@H](C)C(=O)NCc1ccnc(OC2CCCC2)c1 58140550 CIPKGQPYEPGPAW-CYBMUJFWSA-N 304.390 2.610 30 40 DFEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2OC(C)C)C(=O)O1 28605439 OJVKGRKGNXCYAF-IJDCCNJMSA-N 314.337 2.702 30 40 DFEB COCCCCN/C(=N/Cc1ccccc1)NCc1ccco1 83902487 VZBGHCUHLWPDJW-UHFFFAOYSA-N 315.417 2.942 30 40 DFEB O=C(NCC#CCN1CCCC1)c1ccccc1C(F)(F)F 75164599 FHKQQHNHPFLTLW-UHFFFAOYSA-N 310.319 2.534 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)C[C@@H]2C=CCC2)s1 83150762 VQXQKHCINOGADW-SNVBAGLBSA-N 300.405 2.761 30 40 DFEB C=CCNC(=S)Nc1nc(C)cc(N2CCCCCC2)n1 225925872 DKWQFTMGJNMBLD-UHFFFAOYSA-N 305.451 2.638 30 40 DFEB CC(C)[C@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)CCCO1 294255587 FQSZXMAELXMUCY-CQSZACIVSA-N 308.328 2.724 30 40 DFEB Cc1cc(C#N)nc(Sc2nnc(-c3cccs3)o2)n1 390835177 FYRAZHRMUWBYNK-UHFFFAOYSA-N 301.356 2.919 30 40 DFEB CCOc1cc(C#N)cc(I)c1OCC 5953433 CPIFCJZTDLJNJO-UHFFFAOYSA-N 317.126 2.960 30 40 DFEB CSC1=N[C@@H](c2ccc([N+](=O)[O-])o2)C(C(C)=O)=C(C)N1C 6591351 TXKHYZWXTITLDM-LBPRGKRZSA-N 309.347 2.756 30 40 DFEB N/C(=N\OC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1 6926204 KDRVGJUEPSRKHC-CYZMBNFOSA-N 317.345 2.585 30 40 DFEB COc1ccccc1[C@@H](O)CNc1c(F)cc(C#N)cc1F 58341767 RIQVLNIQFJJYCI-AWEZNQCLSA-N 304.296 2.991 30 40 DFEB CS/C(=N/S(=O)(=O)c1ccccc1)NNc1ccccc1 4322504 ZPBVVPSCEOFHKT-UHFFFAOYSA-N 321.427 2.711 30 40 DFEB COc1ccccc1/C=[N+](\[O-])[C@@H]1N(C)C(=S)SC1(C)C 4785521 GMTZKZUBYZDEDL-PFSWGADMSA-N 310.444 2.693 30 40 DFEB CCCCn1nnnc1CSc1nc(C)c(C)c(C)c1C#N 6830528 PORDGOJZXUEFHC-UHFFFAOYSA-N 316.434 2.957 30 40 DFEB CC(C)Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409352957 XSDAMNLRCDZCSH-UHFFFAOYSA-N 323.352 2.772 30 40 DFEB CC(C)=C[C@H]1[C@@H](/C(O)=N/S(=O)(=O)N2CCCCC2)C1(C)C 71822570 WRXMTLKNSHEAPY-STQMWFEESA-N 314.451 2.912 30 40 DFEB C=C(Br)CN(C)[C@@H](CO)c1ccc(OC)cc1 71904928 JMCNIAQMBQIRNU-ZDUSSCGKSA-N 300.196 2.569 30 40 DFEB N#CCCN(CCC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F 71903829 ZPIASDUTGNWLMA-ZIAGYGMSSA-N 303.312 2.724 30 40 DFEB Cc1nn(C)c(C)c1CCCNc1ccc([N+](=O)[O-])c(C#N)c1 97145464 ZCUVSFIGBYVKKC-UHFFFAOYSA-N 313.361 2.862 30 40 DFEB CC[C@@H]1CC[C@H](C)N1C(=O)COc1ccc(C#N)cc1OC 95459195 YCMINSXLBYNNLQ-GXTWGEPZSA-N 302.374 2.735 30 40 DFEB CC(C)(C#N)c1ccc(NC(=O)N2CCCC[C@H]2CO)cc1 89859459 VZFVFEBUARKQLQ-HNNXBMFYSA-N 301.390 2.866 30 40 DFEB C[C@H](O[C@@H]1CCC[C@@H](C)C1)/C(O)=N/c1nc2ncccn2n1 96407193 MJHBWQRLDHUUDJ-GRYCIOLGSA-N 303.366 2.696 30 40 DFEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 103726907 URGUIBOKPACGET-MGPQQGTHSA-N 304.777 2.677 30 40 DFEB CCOc1ccccc1/C=N/n1c(C)nc2ccccc2c1=O 3347090 GBGCQZUGBYYBHX-XDHOZWIPSA-N 307.353 2.986 30 40 DFEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O 13939692 YKFSOKZWZCTYFN-XFFZJAGNSA-N 323.757 2.724 30 40 DFEB C=CCNC(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1 14897791 SMEOLTSAPWEEPQ-VMPITWQZSA-N 318.377 2.509 30 40 DFEB C=CCCS(=O)(=O)N[C@H](c1cccc(F)c1)c1ccccn1 95980120 TXAVSNBODBIFJT-MRXNPFEDSA-N 320.389 2.806 30 40 DFEB C=CCN1C(=O)N/C(=C\c2c(OC)ccc3ccccc23)C1=O 409148121 YEDFQKYVGBVHMN-PTNGSMBKSA-N 308.337 2.927 30 40 DFEB CCCCCCCNC(=O)C(=O)Nc1ccc(N(C)C)cc1 408710180 RKXYEXGNFXFGJI-UHFFFAOYSA-N 305.422 2.778 30 40 DFEB CCOC(=O)/C(C)=C/CC1=C(O)C(=O)c2ccccc2C1=O 16951434 LWNJLSGIUADIHM-CSKARUKUSA-N 300.310 2.777 30 40 DFEB CN1CCCC[C@H]1C1CCN(C(=O)C2(C#N)CCCC2)CC1 1565552245 XGQAOMJCTLBDMO-INIZCTEOSA-N 303.450 2.793 30 40 DFEB O=C(NCC#Cc1ccccc1)N1CCCC[C@H]1c1cn[nH]c1 104378084 RJNASDAJZOANRJ-KRWDZBQOSA-N 308.385 2.698 30 40 DFEB N#Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12 51319112 ZPOJAZVABGMKQE-UHFFFAOYSA-N 319.320 2.880 30 40 DFEB Cc1cccc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1C 22111791 MAYCELCINZZMIU-KBXCAEBGSA-N 316.401 2.903 30 40 DFEB C#Cc1cccc(NC(=O)c2ccccc2OCCN(C)C)c1 47297688 YXDTWTIKMBNNJB-UHFFFAOYSA-N 308.381 2.861 30 40 DFEB CCCCCCCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)N=C1O 1826095 IWIVLBRRNYTFER-ACCUITESSA-N 303.362 2.651 30 40 DFEB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(C#N)cc1 3232844 SQIAVMFXNXYYTO-STQMWFEESA-N 300.358 2.505 30 40 DFEB Cc1cc(NC(=O)/C=C/c2ccc3c(c2)CCO3)n(CCC#N)n1 58289376 AEBQERQYYMYJTM-GQCTYLIASA-N 322.368 2.692 30 40 DFEB Cc1cc(C)c(C#N)c(SCCn2c(C)csc2=O)n1 8775868 IOMHWYUPEQZILW-UHFFFAOYSA-N 305.428 2.894 30 40 DFEB Cc1cc(C)cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 7615802 IHSAYNOFEWXRMC-UHFFFAOYSA-N 309.369 2.592 30 40 DFEB C#CCOc1ccccc1CN(C)C(=O)Cc1ccc(O)cc1 97227831 UQPZGLOKDLAPIA-UHFFFAOYSA-N 309.365 2.605 30 40 DFEB COc1ccc([N+](=O)[O-])c(C(=O)N[C@@]2(C#N)CCC[C@H](C)C2)c1 95441873 IHGAYHNVEJGUMW-ZBEGNZNMSA-N 317.345 2.806 30 40 DFEB N=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1cccs1 36646011 ULDDFQYGBLWEPC-HBFCWORPSA-N 320.381 2.645 30 40 DFEB CS(=O)(=O)c1cnc(S)c(C#N)c1-c1cccc(Cl)c1 95097894 COSQDRQJAKNAFT-UHFFFAOYSA-N 324.814 2.966 30 40 DFEB Cc1ccc(OCCCC(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1C 96445774 VWMLMLQERSMSFB-UHFFFAOYSA-N 323.356 2.568 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H](CC)CO)[C@H]3C[C@H]12 12882823 MYEOACLALNDWBH-MBBONTPASA-N 321.461 2.661 30 40 DFEB COc1cc(C(=O)OCC#N)ccc1OCc1c(C)noc1C 2623918 WHLYGROZSKRWTA-UHFFFAOYSA-N 316.313 2.559 30 40 DFEB C[C@H](C#N)Sc1nnc(N2CCCCC2)n1Cc1ccco1 29619251 QTTNSDHSTBXHOI-GFCCVEGCSA-N 317.418 2.914 30 40 DFEB Clc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1 100573063 GZWWFMWOMCUHPY-CPNJWEJPSA-N 300.793 2.891 30 40 DFEB O=C(/C=C1/NCCc2cc3c(cc21)OCCCO3)c1ccncc1 101037243 OTCXDUQJHNSLCF-FOWTUZBSSA-N 322.364 2.612 30 40 DFEB CC1=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C=C(C)C1=O 3471589 WPMCTJLIYTZMOQ-UHFFFAOYSA-N 309.774 2.945 30 40 DFEB N#Cc1cccc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1 80366160 UJGJUXSTBFFAHC-UHFFFAOYSA-N 318.336 2.581 30 40 DFEB N#C[C@H](C(=O)CCc1ccccc1Cl)C(=O)N1CCCC1 103502755 FQHZZQGONBMGLF-CYBMUJFWSA-N 304.777 2.604 30 40 DFEB C=CCN(CC=C)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1457095 QRERSQDFWPAXJK-CMDGGOBGSA-N 317.385 2.926 30 40 DFEB CCOc1ccc(C(=O)C[N+]2=C(C)c3ccc(C)n3CC2)cc1 1775262 LPDFKYPRTFGTIT-UHFFFAOYSA-N 311.405 2.913 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1Cl 12889888 BIBATPFGQPOGII-NWDGAFQWSA-N 304.733 2.817 30 40 DFEB CCC/C(O)=N/S(=O)(=O)c1ccc(OCC)c(OCC)c1 48493739 ITXJOAYMDMRHOI-UHFFFAOYSA-N 315.391 2.929 30 40 DFEB COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(C)s2)cc1 6216278 KXCVDQMYCBKJNF-RVDMUPIBSA-N 324.427 2.768 30 40 DFEB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1ccc(C#N)cc1 65519571 PDWXGLUUUCUKJP-CXAGYDPISA-N 305.381 2.926 30 40 DFEB N/C(Cc1ccc(Cl)cc1)=N\OC(=O)Cc1ccccc1 4526045 YXGRUMJSYIFEKM-UHFFFAOYSA-N 302.761 2.941 30 40 DFEB N#Cc1cnc(NCc2ccccc2Cn2cncn2)c(Cl)c1 69520112 VGBSUDICAMQECZ-UHFFFAOYSA-N 324.775 2.859 30 40 DFEB C=CCN(CC(C)(C)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 97033864 BROIPJYCMWGUCG-MRXNPFEDSA-N 307.459 2.639 30 40 DFEB N#Cc1cc(C(=O)NC[C@@H](O)c2c(Cl)cccc2Cl)c[nH]1 95464352 HKMWWTDHPQWRTB-GFCCVEGCSA-N 324.167 2.657 30 40 DFEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)cc1 35325291 UHXPEZRFMUNYBC-OAHLLOKOSA-N 316.382 2.544 30 40 DFEB N/C(=N\c1cccc2c(O)cccc12)Nc1ccc([N+](=O)[O-])cn1 225237020 KFUGZBGOELOFMV-UHFFFAOYSA-N 323.312 2.907 30 40 DFEB COc1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)c(OC)c1OC 95095956 CCUNHRNQFJPZPO-AMIZOPFISA-N 322.279 2.731 30 40 DFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@@H]1C=C[C@@H]2C12CC2 100058675 XIHCHANVPWTXJU-VQHJQFPXSA-N 318.376 2.883 30 40 DFEB Cc1cc(O)c(CN2CCN(c3cc(C#N)ccn3)CC2)cc1C 24629757 ZFZASLYNQLDXDG-UHFFFAOYSA-N 322.412 2.598 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/C[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 2066011 GKJPQYJXPCIVIY-WNLSXJKCSA-N 315.285 2.656 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)[C@H]3CC=CCC3)CC2)cc1 17843185 AXOJUWRBWOTOLE-SFHVURJKSA-N 309.413 2.559 30 40 DFEB C[C@@H](OC(=O)c1cccs1)C(=O)Nc1ccc(C#N)cc1 12789131 DBYLZLOJPVQSGD-SNVBAGLBSA-N 300.339 2.804 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)s1 4242532 VYPAUSOUVPMYKU-ZDUSSCGKSA-N 314.794 2.613 30 40 DFEB CN1CCN(c2oc(-c3cccc(Cl)c3)nc2C#N)CC1 5162187 APFDRTYGKAYEMG-UHFFFAOYSA-N 302.765 2.618 30 40 DFEB COc1cccc(/C=N/c2ccc(NC(N)=S)cc2)c1O 4663334 COALMSNNQAVLIX-RQZCQDPDSA-N 301.371 2.807 30 40 DFEB CCc1nc([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)no1 72232039 XEBFFZFFAUKCMG-ZDUSSCGKSA-N 316.405 2.812 30 40 DFEB N#Cc1ccncc1N[C@H]1CCN(C(=O)CCc2ccccc2)C1 95990006 PPNSGUJUTKWOLS-KRWDZBQOSA-N 320.396 2.599 30 40 DFEB CC[C@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(C#N)cn1 88200412 UVAPHIINGZGUKX-INIZCTEOSA-N 320.396 2.824 30 40 DFEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)/C=C/c1cccs1 96042051 NQJGMXDLZGTQJD-XSNQYFIYSA-N 319.426 2.722 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccc(C)o1)C2 96056922 GBSOWVSSDYYGBR-WMZOPIPTSA-N 319.401 2.802 30 40 DFEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C[C@H](OC)O[C@H](OC)[C@]3(C)C[C@@H]12 5437344 UPIJOMSSTFKALE-YJPMWPRNSA-N 310.390 2.502 30 40 DFEB C=CCN1CNC(=S)N(c2cccc(C(F)(F)F)c2)C1 12363530 XANCJJXCYRVZTA-UHFFFAOYSA-N 301.337 2.803 30 40 DFEB Cc1ccc(C)c(N/C(S)=N\CCCN2CCOCC2)c1 13496916 CSMVAMKYTHIOAU-UHFFFAOYSA-N 307.463 2.723 30 40 DFEB N#Cc1cccnc1NCCNC(=O)N1CC[C@H]1c1ccccc1 47114653 PCQJQALUFUTQJY-INIZCTEOSA-N 321.384 2.522 30 40 DFEB CCOC(=O)C/C(=N\c1cc([N+](=O)[O-])ccc1Cl)OC 104265507 NYFNIJQXKPTJDP-SDNWHVSQSA-N 300.698 2.878 30 40 DFEB N#Cc1cccc(NC(=O)c2ccc(-c3ccncc3)[nH]c2=O)c1 48365940 JRMWKJGKCJGYDU-UHFFFAOYSA-N 316.320 2.561 30 40 DFEB C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1-c1cccnc1 6107641 OPSUSLHULSUFEJ-NSHDSACASA-N 308.366 2.785 30 40 DFEB COc1cc(NC(=O)C[n+]2ccc3ccccc3c2)cc(OC)c1 5262207 MANBLZMYFLRLLB-UHFFFAOYSA-O 323.372 2.783 30 40 DFEB N#Cc1cnn(-c2ccccc2)c1NC(=O)COc1ccccc1 5948153 ASYLJQWDJJQNIJ-UHFFFAOYSA-N 318.336 2.761 30 40 DFEB CCc1nc([C@@H](C#N)C(=O)c2ccc(C(N)=O)cc2)sc1C 95367721 IUMZWLJXYSZWMI-LBPRGKRZSA-N 313.382 2.603 30 40 DFEB C=CCCO[C@H](C)C(=O)N[C@@H](C)c1ccc(OC)cc1OC 58009777 HIUUYUQLVBTCJQ-QWHCGFSZSA-N 307.390 2.862 30 40 DFEB COC(=O)/C(C#N)=N/C=C/C=C1\N(C)c2ccccc2C1(C)C 17108581 HHSCTOKDQDLBBP-QHJOXMDXSA-N 309.369 2.949 30 40 DFEB COCCCNC(=S)N/N=C(\C)c1nc2ccccc2s1 21919618 YKMYOZBXNUGHIF-LICLKQGHSA-N 322.459 2.521 30 40 DFEB O=C1C=CC(=NS(=O)(=O)c2cc(Cl)ccc2Cl)C=C1 443475 FDSPOTLUIRQSSI-UHFFFAOYSA-N 316.165 2.818 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(=C2CC2)C3)cc1 1775973199 BLZHEKQLJUOCQI-HOTGVXAUSA-N 314.410 2.964 30 40 DFEB CC(=O)C(=NNc1cccc(C(=O)Nc2ccccc2)c1)C(C)=O 3127331 UJCLXUBCJHFWRK-UHFFFAOYSA-N 323.352 2.885 30 40 DFEB C[C@]12CN(NC(=O)c3ccccc3F)[C@]3(C#N)C[C@H]1CC[C@@]23C 100920483 GGQVTTAQLILKDI-IEGACIPQSA-N 313.376 2.875 30 40 DFEB N#Cc1ccc(CCC(=O)NCCc2ccc3c(c2)OCO3)cc1 24617223 SJSICYFICRHGBV-UHFFFAOYSA-N 322.364 2.578 30 40 DFEB N#CCN1CC[C@@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2 61887005 MRISYLBZBSYKTO-OLMNPRSZSA-N 314.385 2.607 30 40 DFEB CC(C)c1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1 3349142 KQDONWBNCSKRNU-ZNBBLSJYSA-N 305.447 2.787 30 40 DFEB COc1ccc(Cl)cc1NCCC(=O)N(CC#N)C1CC1 58391014 RAZZVJLHUPBPMC-UHFFFAOYSA-N 307.781 2.665 30 40 DFEB CSc1nncn1/N=C/c1cc(Br)cs1 36611493 GFWBENCUUOTUQV-QDEBKDIKSA-N 303.210 2.706 30 40 DFEB C[C@H](CC#N)NC(=O)c1cc2ccc(Br)cc2[nH]1 69841715 KLASLEQTNFFBJA-MRVPVSSYSA-N 306.163 2.962 30 40 DFEB COc1ccc(Cl)cc1NCC(=O)N[C@@](C)(C#N)C(C)C 15289862 DOIREZIKKWMRJT-HNNXBMFYSA-N 309.797 2.815 30 40 DFEB COc1ccc(CN2CCC[C@@H](Cc3nccn3C)C2)cc1C#N 90004154 LOXIEPHXYJGHBC-HNNXBMFYSA-N 324.428 2.755 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1nc2ccccc2[nH]1 7128697 FNWPQNKBJSGRKU-UHFFFAOYSA-N 307.313 2.997 30 40 DFEB CC1([C@@H]2CCCN(Cc3ccc(F)c(C#N)c3)C2)OCCO1 97086603 BDYCBBNXWRJONZ-OAHLLOKOSA-N 304.365 2.672 30 40 DFEB N#Cc1ccc(NCC2(O)CCOCC2)cc1C(F)(F)F 71920847 GBIIEWJGQPHXOV-UHFFFAOYSA-N 300.280 2.530 30 40 DFEB N#CCN(C(=O)Cn1sc2ccccc2c1=O)c1ccccc1 84549094 SOWCKIMZOOPHKH-UHFFFAOYSA-N 323.377 2.620 30 40 DFEB Cn1cc(CN2CCC[C@H](CCO)C2)c(-c2ccc(C#N)cc2)n1 95995505 OMABYVKMPGEQAZ-MRXNPFEDSA-N 324.428 2.553 30 40 DFEB C#CCN(C(=O)Cc1ccc(OCC#N)cc1)C1CCCCC1 89261588 ZYMWZIZOMDNVFV-UHFFFAOYSA-N 310.397 2.926 30 40 DFEB N#C[C@H]1CCCC[C@@H]1OC(=O)c1ccc(N2CCOC2=O)cc1 78611985 AKHHDMVABNYQNB-HIFRSBDPSA-N 314.341 2.882 30 40 DFEB C=CCOC(=O)N1CCCC[C@@H]1/C=N/[S@](=O)C(C)(C)C 212414847 DWPGWDFDPRCYPN-FYVYZJCNSA-N 300.424 2.697 30 40 DFEB C[C@@H](NC(=O)N[C@H](CO)Cc1ccccc1)c1cccc(C#N)c1 74918413 UODNXYXBLGGXFC-KDOFPFPSSA-N 323.396 2.522 30 40 DFEB Cc1ccn(Cc2ccc(C#N)cc2Br)c(=O)c1 97232554 YYIVGYHAMKFFQL-UHFFFAOYSA-N 303.159 2.839 30 40 DFEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1O 491677 VAFMLBCDPJEIKE-MHWRWJLKSA-N 301.371 2.721 30 40 DFEB COCc1cc(C)nc(N/N=C/c2ccc3c(c2)OCO3)c1C#N 5336722 GCTUQEVSOYUHIJ-UFWORHAWSA-N 324.340 2.583 30 40 DFEB COc1cc(C#N)cc(Cl)c1OCC(=O)NC1CCCC1 6126724 AURSPMNTFXYHMC-UHFFFAOYSA-N 308.765 2.658 30 40 DFEB COc1ccccc1[C@@H]1C2=C(C[C@@H](C)CC2=O)Nc2nc(C)nn21 10339532 IVDBZRYUAOQELW-BMLIUANNSA-N 324.384 2.863 30 40 DFEB CCCN1CCCN(CCCOc2cccc(C#N)c2)CC1 89959070 LMNHSAMUBZGLIG-UHFFFAOYSA-N 301.434 2.745 30 40 DFEB Cc1nn(C)c2ncc(C(=O)OCc3ccccc3C#N)cc12 24148803 VICCVJPCCPOBQV-UHFFFAOYSA-N 306.325 2.505 30 40 DFEB Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1F 3474194 OBTBWFGEBWBGNP-UHFFFAOYSA-N 312.300 2.801 30 40 DFEB CC(=O)NC1CCC(=N/N=c2/sc3ccccc3n2C)CC1 70036875 OXXVWLSDAVDGIY-BDXRLBMMSA-N 316.430 2.575 30 40 DFEB C[C@H]1CCc2sc(C(=O)NC3(C#N)CCN(C)CC3)cc2C1 65548019 VWLJMWVWLROUQC-LBPRGKRZSA-N 317.458 2.591 30 40 DFEB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1 14254949 YUYDWCRTKYPQIS-CYBMUJFWSA-N 323.352 2.812 30 40 DFEB Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)s2)n[nH]1 5626025 BEWBQJJGUXRXEE-AWNIVKPZSA-N 304.404 2.891 30 40 DFEB CCCNC(=O)C1(NC(=O)c2ccc(C#N)cc2)CCCCC1 71185652 ZNKIYVXTWCQMFR-UHFFFAOYSA-N 313.401 2.517 30 40 DFEB Cn1cc(CN2CCC[C@@H](CCO)C2)c(-c2ccc(C#N)cc2)n1 95995506 OMABYVKMPGEQAZ-INIZCTEOSA-N 324.428 2.553 30 40 DFEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc(F)c(F)c1 96041527 FAXSTWCMOADWOW-ARFHVFGLSA-N 323.339 2.539 30 40 DFEB O=C(C[C@@H]1CCCO1)Nc1cccc(C#Cc2ccccn2)c1 44942751 QNJFIEKLJDKQOH-SFHVURJKSA-N 306.365 2.989 30 40 DFEB COc1ccc(-c2[nH]c(=O)c(C#N)cc2Br)cc1 169216391 ZUKYSIJAJUSONC-UHFFFAOYSA-N 305.131 2.685 30 40 DFEB CCOC(=O)c1sc(NC(=O)c2cc(C)no2)c(C#N)c1C 12422449 KCUGVYUUUOTXRR-UHFFFAOYSA-N 319.342 2.654 30 40 DFEB CC(C)C(=O)N1CCC(Nc2snc(Cl)c2C#N)CC1 51827932 GLVVXJSVYJTZII-UHFFFAOYSA-N 312.826 2.727 30 40 DFEB CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c1ccc(Cl)cc1 3471638 GDBRIZLNYOQVGL-UHFFFAOYSA-N 309.774 2.945 30 40 DFEB CCCNC(=S)N/N=C/C(C)=N\Nc1ccc(Cl)cc1 104192031 CUGURAAQJLEXAZ-IPPJXQLGSA-N 311.842 2.988 30 40 DFEB C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1csc(N)n1 54278611 QCTFCOOHXTVTQU-OMCISZLKSA-N 310.766 2.913 30 40 DFEB N#Cc1ccc(CN2CCCN(C(=O)C[C@H]3C=CCC3)CC2)cc1 23451082 AZZSLVVQJJMEFN-KRWDZBQOSA-N 323.440 2.949 30 40 DFEB COC(=O)c1ccc(C(=O)Oc2nc(C)cc(C)c2C#N)cc1 3051048 FDUJKZPPMVBBKY-UHFFFAOYSA-N 310.309 2.576 30 40 DFEB O=C1Nc2ccc(-c3ccccc3)cc2/C1=N\Nc1ncccn1 43955943 UKLKNBDWCSAPJZ-UHFFFAOYSA-N 315.336 2.912 30 40 DFEB COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(C#N)c2)cc1 8394747 VBCZBZHGHVKLRJ-GFCCVEGCSA-N 309.321 2.995 30 40 DFEB CCN(CC(=O)Nc1nc2ccc(F)cc2s1)C[C@H](C)C#N 69413816 NJWJNDIREFUAHE-SNVBAGLBSA-N 320.393 2.855 30 40 DFEB Cc1c(O)c(C(=O)/C=C/N(C)C)cc2c3c(c(=O)oc12)CCC3 13690911 MYCJCNUDEFYYGK-BQYQJAHWSA-N 313.353 2.554 30 40 DFEB COc1cccc(/C=N/n2c(S)nnc2-c2ccncc2)c1 5911343 CQGJVRGZCFBIFJ-LICLKQGHSA-N 311.370 2.520 30 40 DFEB Cc1ccn(Cc2csc(Br)c2)c(=O)c1C#N 97114919 PITVECJBENUMSO-UHFFFAOYSA-N 309.188 2.901 30 40 DFEB C=CCN(C[C@H](C)c1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1 253369475 CZCIUBSUYICZBK-BBRMVZONSA-N 311.422 2.604 30 40 DFEB C#CCN(CC(=O)Nc1cc(C)on1)[C@H]1CCc2ccccc21 47406001 WGPFPCIBFMDZCI-INIZCTEOSA-N 309.369 2.544 30 40 DFEB N#Cc1cnc2cccc3nc(C(Cl)(Cl)Cl)nc1-n-2-3 16941232 MOHZQCNWWKCUKT-UHFFFAOYSA-N 312.547 2.903 30 40 DFEB O=c1c2c3c(sc2nc2n1CCCCC2)C/C(=N/O)CC3 58772 PQRLJTURHNEMEE-RQZCQDPDSA-N 303.387 2.503 30 40 DFEB N#Cc1ccc(C(=O)NCC2CCN(Cc3ccco3)CC2)cc1 23128027 CCSUQTFVUHPXOV-UHFFFAOYSA-N 323.396 2.793 30 40 DFEB N#CCCN(Cc1cccnc1)C(=O)COC1CCCCC1 69413892 YESJEIOQQRKGGY-UHFFFAOYSA-N 301.390 2.673 30 40 DFEB Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CN(C)CCC#N 32682354 XREYDJOHUHWOGA-MRXNPFEDSA-N 304.434 2.878 30 40 DFEB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C#N 7221237 MOSPIJBEYPZYFL-LLVKDONJSA-N 309.325 2.726 30 40 DFEB N#Cc1ccc(CN2CCCN(Cc3ccccn3)CC2)cc1 46503953 PGLMFEAMSKWHSL-UHFFFAOYSA-N 306.413 2.661 30 40 DFEB CCOc1ccc(/N=N/c2c(N)nn3c(N)c(C#N)cnc23)cc1 4666069 LRKIOSUZJJDVMF-QZQOTICOSA-N 322.332 2.579 30 40 DFEB C=CCOc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O 32109835 KWJXAZSDGWVNFI-SSZFMOIBSA-N 320.348 2.713 30 40 DFEB CC(C)Oc1cccc([C@H](O)CNC(=O)c2cccc(C#N)c2)c1 72287004 LIAVWAJBXHOEIV-GOSISDBHSA-N 324.380 2.809 30 40 DFEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1cccnc1 5583053 ROLMDYRONIFHHD-RGVLZGJSSA-N 301.305 2.865 30 40 DFEB COc1cc(/C=N/Nc2cccc([N+](=O)[O-])c2)cc(OC)c1O 4926107 ZDABZUPKTBCALJ-CXUHLZMHSA-N 317.301 2.764 30 40 DFEB O=[N+]([O-])c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4099265 RQEIOIQNXNGPRJ-VIZOYTHASA-N 315.241 2.982 30 40 DFEB CCCCCCCNCc1ccc(OCC(N)=O)c(OC)c1 102568278 SZDKVTAFFSDGOV-UHFFFAOYSA-N 308.422 2.619 30 40 DFEB C[C@@H](Sc1ncc(C#N)c(N)n1)c1nnc(-c2ccccc2)o1 12542717 VMVUZKPSNDNPQH-SECBINFHSA-N 324.369 2.834 30 40 DFEB N#Cc1cccc(OCC(=O)N2CCC(c3ccccc3)=N2)c1 44894255 MVFWMPZIZUROBT-UHFFFAOYSA-N 305.337 2.574 30 40 DFEB Cc1cc(/C(O)=N/S(=O)(=O)CCc2ccccc2)c(C)o1 71849869 AXKIHMCAXNMGDZ-UHFFFAOYSA-N 307.371 2.774 30 40 DFEB C[C@]1(c2ccccc2)NC(=O)N(Cc2cc(C#N)ccc2F)C1=O 9498259 CNEVPCVYYXREQW-GOSISDBHSA-N 323.327 2.665 30 40 DFEB C=CCO[C@H](C)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 72286047 GAUHIHDYIXROLI-SNVBAGLBSA-N 321.764 2.597 30 40 DFEB O=C[C@@H]1[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 218657883 IUWALDZCOLQEAC-PMPSAXMXSA-N 304.342 2.581 30 40 DFEB C=CCc1cc(/C=C2/SC(=S)NC2=O)cc(OC)c1OC 409343753 GGDUSEAFQICWMC-XYOKQWHBSA-N 321.423 2.921 30 40 DFEB CS(=O)(=O)c1ccc(CCNc2ccc(C#N)cc2F)cc1 78380790 CMIHIMMNLVHVEU-UHFFFAOYSA-N 318.373 2.755 30 40 DFEB O=[N+]([O-])c1ccc(-c2cnc(N/N=C\c3cccnc3)nc2)cc1 33706147 XAHRKHRZWOHOLV-UKWGHVSLSA-N 320.312 2.893 30 40 DFEB CCO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)c(C#N)c1)C1CC1 225836896 XUQBLRZQWUFKOV-QGZVFWFLSA-N 316.357 2.627 30 40 DFEB C=CCN1CCC2(CCN(Cc3ccc(OC)cc3)CC2)C1=O 96157783 ORIPDPDSSLBTMN-UHFFFAOYSA-N 314.429 2.696 30 40 DFEB Cc1cccc(NC[C@@H]2CCN(c3nnc(C)c(C)c3C#N)C2)n1 97201009 JQZGJXLWKBZMHS-HNNXBMFYSA-N 322.416 2.607 30 40 DFEB N#Cc1ccnc(OC[C@@H]2CCCN(c3cccnc3C#N)C2)c1 1776007762 CXGDXMQYOXDMBA-OAHLLOKOSA-N 319.368 2.515 30 40 DFEB C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)NC(=O)C[C@H]12 6415633 GPOVAOHLINYWJX-KDQHYCTGSA-N 315.413 2.771 30 40 DFEB Cc1nnc(N(C)CCOc2ccccc2F)c(C#N)c1C 24055073 NLQUQJYNGNGLDJ-UHFFFAOYSA-N 300.337 2.619 30 40 DFEB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C#N 3307364 JHSXWROZVJCVMI-JTQLQIEISA-N 303.749 2.962 30 40 DFEB COC(=O)[C@H](c1cccc(C#N)c1)N(C)Cc1ccc(C#N)cc1 83168409 POVIKZBZQCFALW-SFHVURJKSA-N 319.364 2.776 30 40 DFEB C=CCc1cc(C=O)cc(Br)c1OCC(=O)OC 408844138 BGINHOCOFDWWMT-UHFFFAOYSA-N 313.147 2.542 30 40 DFEB N#Cc1ccc(C(=O)OCCOc2cccnc2)cc1Cl 124794937 KHEHIRZGVBXMIE-UHFFFAOYSA-N 302.717 2.842 30 40 DFEB Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)C2(C#N)C#N)cc1 218332722 PGGQUHSUNRPEAX-IAGOWNOFSA-N 322.389 2.968 30 40 DFEB N#Cc1ccnc(SC[C@H](O)COc2ccc(F)cc2)c1 76492935 HOLKBCWGMHNKGF-CYBMUJFWSA-N 304.346 2.624 30 40 DFEB N#Cc1cc(Br)c2ncc(Br)n2c1 43827610 XHYHJZWIYPCQEE-UHFFFAOYSA-N 300.941 2.731 30 40 DFEB CN/C(=N/Cc1c(F)c(F)cc(F)c1F)NCc1ccco1 97227435 GRDAHPJCIKSTLK-UHFFFAOYSA-N 315.270 2.701 30 40 DFEB Cn1cc([C@@](C)(O)CNc2cc(C#N)ccc2C(F)(F)F)cn1 97096799 WEAUHKRZGYKCIM-AWEZNQCLSA-N 324.306 2.630 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)nc1 1888844013 NQBSDKNCEHGNED-MRXNPFEDSA-N 319.368 2.515 30 40 DFEB N#Cc1nccnc1N1CCC[C@H](c2nc3ccccc3o2)C1 301157912 GKTDIFBKMNHVNI-LBPRGKRZSA-N 305.341 2.873 30 40 DFEB C#CCn1/c(=N\C(=O)c2cc(C)no2)sc2cc(F)ccc21 101135200 WQMVKQUDCWGZOP-BMRADRMJSA-N 315.329 2.513 30 40 DFEB C=C(C)CN1C(=O)C2(OCCO2)c2cc(Br)ccc21 62108 UQWJPWFCSFVFKR-UHFFFAOYSA-N 324.174 2.571 30 40 DFEB C[C@@H](CNC(=O)C1(C#N)CCCC1)CN(C)C(=O)OC(C)(C)C 71894447 WHCNCBJYSQVHSY-ZDUSSCGKSA-N 323.437 2.690 30 40 DFEB CCOC(=O)Cn1c(-c2ccc(Cl)cc2)ccc(C#N)c1=O 1402962 GXXWOIAVQFSUMU-UHFFFAOYSA-N 316.744 2.603 30 40 DFEB COc1ccc(Cl)c(NCC(=O)N[C@@](C)(C#N)C2CC2)c1 58311485 XFAHXKQXGNPYJN-HNNXBMFYSA-N 307.781 2.569 30 40 DFEB Cc1cc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)ccc1F 96013468 IPICZIZRELOTMO-NHYWBVRUSA-N 310.394 2.885 30 40 DFEB CCc1ccc(CC)c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7384823 JJOXGTFXIDGXNT-UHFFFAOYSA-N 323.396 2.740 30 40 DFEB N#Cc1cccnc1N1CCCN(Cc2cccc(F)c2)CC1 71824879 IDTJJBKEMHJRFK-UHFFFAOYSA-N 310.376 2.805 30 40 DFEB C[C@@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H](C)Oc1ccccc1F 97011627 DBRQWXWFGWWWHR-GHMZBOCLSA-N 301.321 2.611 30 40 DFEB N#Cc1cccc(C(=O)N2CCC[C@H]2c2noc(C3CC3)n2)c1 84364062 WENGGKCANIHJSJ-AWEZNQCLSA-N 308.341 2.796 30 40 DFEB COC(=O)[C@@H](c1cccc(C#N)c1)N1C[C@H](C)S[C@H](C)C1 110670799 DOEUMPVGHDAKIG-TYNCELHUSA-N 304.415 2.598 30 40 DFEB N#Cc1nnc2ccccc2c1N[C@@H](C1CC1)[C@@H](CO)C1CC1 577033605 NZRPZFNYFPAIJI-YOEHRIQHSA-N 308.385 2.710 30 40 DFEB CC(C)[C@H](Sc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCO1 95425881 HBUUJXRLCARLNW-ZBFHGGJFSA-N 318.442 2.970 30 40 DFEB N#Cc1cnn(-c2ncnc3sc(-c4ccccc4)cc23)c1N 91535 OVPIKLLDBBCKHS-UHFFFAOYSA-N 318.365 2.998 30 40 DFEB aggregator C(=N/CCN1CCNCC1)\c1ccc(-c2cccs2)s1 101273971 VLKQSITVYHDORV-SFQUDFHCSA-N 305.472 2.801 30 40 DFEB COc1ccc(OC)c2c1[C@@H]1[C@@H]3C4C5[C@@]16C[C@H]1O[C@@H]1C[C@]56[C@H]2[C@@H]43 104289945 QYMUEUYHDQMJII-PUFMATOTSA-N 308.377 2.938 30 40 DFEB N#Cc1cccnc1NCc1cccc(NC(=O)[C@H]2CCCO2)c1 58441783 SIKAGVQQHYGQLQ-MRXNPFEDSA-N 322.368 2.683 30 40 DFEB C=CCNC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 3444833 ZEESMSQQAZMAEE-UHFFFAOYSA-N 313.328 2.738 30 40 DFEB CCN1C(=O)/C(=N\Nc2ccccc2C(=O)O)c2ccccc21 13458883 BSDXCJOVKVAOMK-CYVLTUHYSA-N 309.325 2.568 30 40 DFEB CC(=O)N[C@@H](CC(=O)Nc1ccc(C#N)cc1)c1ccccc1 6638035 JXKUZYQDFMNLIZ-KRWDZBQOSA-N 307.353 2.764 30 40 DFEB CCOC(=O)C/C(=N/Nc1nc2ccccc2[nH]1)C(F)(F)F 96190191 SDKGAUCGNNHMQJ-GRSHGNNSSA-N 314.267 2.846 30 40 DFEB CCN(Cc1ccoc1)[C@@H]1CCN(c2sccc2C#N)C1=O 95430648 DISJIMHOEFDSDS-CQSZACIVSA-N 315.398 2.840 30 40 DFEB C#CCOc1ccc([C@@H](C)NCc2cccc(C(=O)NC)c2)cc1 95420969 NSBBZAVSFXPFJP-OAHLLOKOSA-N 322.408 2.909 30 40 DFEB N#C[C@@H]1CCCC[C@@H]1OC(=O)c1ccc(N2CCOC2=O)cc1 78611991 AKHHDMVABNYQNB-ZFWWWQNUSA-N 314.341 2.882 30 40 DFEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(F)c1 225877669 SQUWOUOGZRLILZ-NSHDSACASA-N 303.337 2.543 30 40 DFEB C[C@@H](/C(=N/O)c1ccc(-c2ccccc2)cc1)S(C)(=O)=O 96524477 BERNTJSWEZOXIG-ICDILTBESA-N 303.383 2.965 30 40 DFEB CC[C@H](C#N)NC(=O)[C@H](C)Oc1ccccc1C(F)(F)F 69563568 YGLVXYXVSSIJKN-VHSXEESVSA-N 300.280 2.891 30 40 DFEB CC(C)=CC(=O)C/C(C)=C/C[C@@]1(CC(=O)O)CC(=O)CC[C@H]1O 1772591153 JKEZDMONZRHNLR-ICBOOGSASA-N 322.401 2.823 30 40 DFEB CCc1nc2ccccc2c(=O)n1/N=C/c1cc(OC)ccc1O 530852 WKYYMBCZNRZXFW-YBFXNURJSA-N 323.352 2.555 30 40 DFEB C/C(=N\O[C@@H](C)C(=O)Nc1cc(C)on1)c1sc(C)nc1C 42115431 NZAFSKIQQHILQJ-VJCPFXPRSA-N 322.390 2.824 30 40 DFEB N#Cc1ccc(Nc2cnn(C[C@H]3CCCO3)c2)c([N+](=O)[O-])c1 43272476 MMAYWUPBIJJOOR-CYBMUJFWSA-N 313.317 2.586 30 40 DFEB CN(Cc1cccc(C#N)c1)C(=O)c1cc2ccccc2c(=O)[nH]1 25103483 LYZBSPXIBFEQOL-UHFFFAOYSA-N 317.348 2.672 30 40 DFEB CC[C@H]1CCCCN1C(=O)COC(=O)c1ccc(C#N)cc1 3232888 QQEBORXACCXOQY-HNNXBMFYSA-N 300.358 2.506 30 40 DFEB N#Cc1ccc(NCc2cc(=O)n3cc(Cl)ccc3n2)cc1 25600489 SNUQAULAYZSZDI-UHFFFAOYSA-N 310.744 2.832 30 40 DFEB Cc1ccc(NC(=O)[C@@]23C[C@H]2/C(=N\O)c2ccccc2O3)cc1 101382078 VKCTUZKPBYSTDW-YYXUXFIQSA-N 308.337 2.963 30 40 DFEB in-vitro CNC(=O)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 13004839 MTMUINUKYLNLNU-NYYWCZLTSA-N 310.309 2.851 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 14185153 OOHGCUCOMSXLMQ-MRXNPFEDSA-N 319.364 2.545 30 40 DFEB Cc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 6915055 YMGRKPHYSMPFAA-AWEZNQCLSA-N 314.385 2.883 30 40 DFEB CC(=O)O[C@@H]1c2occ(C)c2[C@@H]2C=C(CC[C@H]3O[C@@]13C)C(=O)O2 71404289 YLGLAOLTWCNDOX-SAUZDDAKSA-N 318.325 2.668 30 40 DFEB biogenic,in-vitro CCOc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc1 14164860 BVKPVLKFGDFSOI-APPDUMDISA-N 324.384 2.945 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 102243424 SLWAPMIWRITPKF-GVXVVHGQSA-N 318.398 2.928 30 40 DFEB Cc1nc2n(n1)[C@@H](c1cccs1)C1=C(C[C@H](C)CC1=O)N2 10339543 LNOJZFNMSKNKFA-RTHLEPHNSA-N 300.387 2.916 30 40 DFEB Cc1nnc(NCc2cccc(NC(=O)C3CC3)c2)c(C#N)c1C 24055510 VBPHIBOOEISKDQ-UHFFFAOYSA-N 321.384 2.926 30 40 DFEB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(C#N)c2)C1 4241686 ZHFKFVXDOBTIEP-UONOGXRCSA-N 316.357 2.593 30 40 DFEB NC(=O)COc1ccc(/C=N/c2ccc3ncccc3c2)cc1 4676128 GWROXPTUDZMLFG-SRZZPIQSSA-N 305.337 2.850 30 40 DFEB C=CCNC(=S)Nc1c(C(=O)OC)[nH]c2ccc(C)cc12 4902148 INLARMMJBFRMTD-UHFFFAOYSA-N 303.387 2.735 30 40 DFEB COc1ccc(/N=C(\N)SCc2cc(OC)ccn2)cc1 96234767 RUELSDCNHKVGLQ-UHFFFAOYSA-N 303.387 2.978 30 40 DFEB COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)c1cccc(CC#N)c1 89396566 FJKMLDOMUXOFKY-HOTGVXAUSA-N 314.385 2.604 30 40 DFEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(O)cc1 408583431 UMYNDVOXQXZPFU-UHFFFAOYSA-N 312.325 2.923 30 40 DFEB Cc1nc(SCCS(=O)(=O)c2ccc(C#N)cc2)oc1C 96450931 YGKPLXWDHKXMNK-UHFFFAOYSA-N 322.411 2.729 30 40 DFEB C=CCN1C(=O)/C(=C\c2cccc(F)c2)C(C(=O)OC)=C1C 573255 MTCJKYWKBDZFLH-UVTDQMKNSA-N 301.317 2.684 30 40 DFEB CCOC(=O)[C@@H]1S/C(=N\c2ccc(OC)c(OC)c2)N=C1C 16957295 HPVMYCFHJLKQJK-WKSPDDFDSA-N 322.386 2.831 30 40 DFEB N#Cc1ccnc(OC[C@H]2CCCN(C[C@@H]3CCCCO3)C2)c1 1888834681 DEJMIRTTXHMIOM-IRXDYDNUSA-N 315.417 2.613 30 40 DFEB CCCNc1nc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(N)c1C#N 96336600 WEMDDIJQZIHZGY-UHFFFAOYSA-N 322.328 2.804 30 40 DFEB N#Cc1c(SCc2ccncc2)sc2c(O)cc(=O)[nH]c12 4945406 MOJIFMJBQRLZID-UHFFFAOYSA-N 315.379 2.854 30 40 DFEB Cc1cc(CNC(=O)NCc2cc(C#N)ccc2F)c(C)o1 76087512 MGXGZDNFDICUIW-UHFFFAOYSA-N 301.321 2.907 30 40 DFEB Cc1cccc(O[C@@H](C)c2ccnc3nc(/N=C/N(C)C)nn23)c1 100912172 MPRLVLNLKOWRER-MDBUFAAASA-N 324.388 2.794 30 40 DFEB CCCCCCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 1829100 YVNAEHZIFJBVEG-UHFFFAOYSA-N 306.406 2.660 30 40 DFEB CC(C)Oc1ccc(C(=O)N(CCC#N)Cc2ccccn2)cn1 69536852 ZMPDFYVZOAHWAS-UHFFFAOYSA-N 324.384 2.820 30 40 DFEB CC(=O)c1c(C)[nH]c(C(=O)N(CCC#N)Cc2ccco2)c1C 65613898 ZGHVDZWHIYJAGY-UHFFFAOYSA-N 313.357 2.983 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)c1cc(F)ccc1F 68357343 UOBSRCZPFBFFNQ-AWEZNQCLSA-N 302.280 2.968 30 40 DFEB CCS[C@@H]1CC[C@@]1(O)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944333 LYOAUEHDSPEVSP-ZIAGYGMSSA-N 307.375 2.525 30 40 DFEB N#Cc1ccc(O)c(NC(=O)c2ccc(N3CCCC3)nc2)c1 75093113 IAQTXVVRGICZRJ-UHFFFAOYSA-N 308.341 2.511 30 40 DFEB N#CC1(NC(=O)CN2CCC[C@@H]2c2cccs2)CCCC1 8320287 TXPAJMULKGLQBH-CYBMUJFWSA-N 303.431 2.838 30 40 DFEB COC(=O)C1(c2ccccc2)CCN(c2ncccc2C#N)CC1 95433662 PETKPOBESHLVET-UHFFFAOYSA-N 321.380 2.664 30 40 DFEB CC1(C)CC(=O)N(Cc2ccc(C#N)cc2Br)C1=O 96496127 BEYUUZOTYQFHAH-UHFFFAOYSA-N 321.174 2.606 30 40 DFEB C/C(NCc1ccccc1)=C1/C(=O)O[C@H](c2ccccc2)C1=O 101153679 MDMOMUAQULNEQK-BBLCHGJFSA-N 307.349 2.917 30 40 DFEB COC(=O)c1ccc(NCC2=CC(=O)c3ccccc3C2=O)cc1 1857875 JJDSELOYDNQKKK-UHFFFAOYSA-N 321.332 2.891 30 40 DFEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccc(F)cc1 100110547 NLOLBHQOIWEONU-JAOHYVKRSA-N 324.315 2.800 30 40 DFEB COc1ccc(/C=C/C(=O)c2cn(C)nc2C)c(OC)c1OC 54806553 ZBUSBDNOQRKCOM-SOFGYWHQSA-N 316.357 2.650 30 40 DFEB Cn1c2ccccc2n2c(=N)c3cc([N+](=O)[O-])ccc3c(C#N)c12 5571509 HPGJVGABHGCKMJ-UHFFFAOYSA-N 317.308 2.844 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1c1cccnc1 71890173 QEBNWRXCUUBQDT-OAGGEKHMSA-N 307.353 2.575 30 40 DFEB C#CCOc1ccccc1CN(C)C(=O)[C@H]1CCCc2[nH]ncc21 95411678 FYIXNUZGGXHMEO-HNNXBMFYSA-N 323.396 2.500 30 40 DFEB C#CC[C@@H](NC(=O)c1ccc(-c2cccc(C(C)C)c2)o1)C(N)=O 95988964 CLIDEJUIYHPYFI-OAHLLOKOSA-N 324.380 2.677 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C=O)[C@@H]2c2ccccc2)cc1 218054175 YBCNNWKCHORVCA-YESZJQIVSA-N 300.379 2.750 30 40 DFEB COC(=O)c1sccc1Cn1ncnc1-c1cccc(C#N)c1 95411468 GLGRFWBTBVWSHK-UHFFFAOYSA-N 324.365 2.713 30 40 DFEB C#CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O 1069141 VOTGQBNILCBKCV-QINSGFPZSA-N 312.394 2.956 30 40 DFEB CCC#CCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600693 FSSKGMPMYLMFIM-UHFFFAOYSA-N 306.274 2.853 30 40 DFEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccncc1 103441162 ZYIQUIJPDXRGRI-RELWKKBWSA-N 314.348 2.966 30 40 DFEB N#Cc1c(NC(=O)CN2CCCCCC2)sc2c1CCC2 1811749 ANYXNLFLZUGPAX-UHFFFAOYSA-N 303.431 2.923 30 40 DFEB CCS[C@@H]1CCCC[C@@H]1NCC(=O)N[C@](C)(C#N)C(C)C 108480684 HWVRAEIZMFVBDQ-SQWLQELKSA-N 311.495 2.695 30 40 DFEB N#Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 27500345 OXBIWOGYIKMIFD-UHFFFAOYSA-N 309.344 2.660 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)[C@H]1CCCO1 27894493 ZVOPYGIVOAONQT-SMDDNHRTSA-N 313.357 2.548 30 40 DFEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(N(CC)CC)C1(OC)OC 4029718 GINSEJHUHKRBSM-ZDUSSCGKSA-N 322.232 2.904 30 40 DFEB biogenic CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1O 409104829 FUNWPMGSMHFRPC-CXUHLZMHSA-N 302.290 2.540 30 40 DFEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc2c(s1)CCCCC2 7132537 ZXCKGFBSGJVCCJ-LLVKDONJSA-N 307.415 2.865 30 40 DFEB N#Cc1ccc(S(=O)(=O)CCSc2nccs2)cc1 75093565 GJZJACUIHLYYDU-UHFFFAOYSA-N 310.425 2.581 30 40 DFEB CC(=O)c1sc(NC(=O)CN2CCC(C)CC2)c(C#N)c1C 409384828 DZRCEHVNTMURKG-UHFFFAOYSA-N 319.430 2.801 30 40 DFEB CSC1=N[C@H](c2ccc3c(c2)OCO3)C(C(C)=O)=C(C)N1C 408732286 TWEPOGDSTUWGKE-OAHLLOKOSA-N 318.398 2.984 30 40 DFEB CCN(CC)/C(N)=N/Cc1cccc(Br)c1OC 83977110 UGMJINAXHMZKNB-UHFFFAOYSA-N 314.227 2.614 30 40 DFEB CCn1cc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cn1 58297254 VMFDDVSCQWZMOK-SOFGYWHQSA-N 316.357 2.825 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)CCc1c(C)nc(SC)nc1C 56409928 HNSMTOGSODWRBI-NSHDSACASA-N 320.462 2.756 30 40 DFEB N#Cc1csc([C@@H]2NC3(CCCC3)C(=O)N2CC2CC2)c1 95408380 SAOWAKPEUXYFTN-CQSZACIVSA-N 301.415 2.773 30 40 DFEB C#CCn1c([C@H]2CC(=O)N(Cc3ccco3)C2)nc2ccccc21 7543127 UAOAPZRJRLSELV-AWEZNQCLSA-N 319.364 2.779 30 40 DFEB Cc1ccc(S(=O)(=O)Nc2ccc(C#N)cn2)c(Cl)c1 76068423 ZQZQCWNXMUWHCU-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB N#CCC[C@H](C#N)CN1CCN(C/C=C/c2ccccc2)CC1 22777194 RYHUDKLKYGMZES-NTPDMAOXSA-N 308.429 2.761 30 40 DFEB CS(=O)(=O)c1ccc(CNc2c(F)cc(C#N)cc2F)cc1 58003861 RQUXRSGPCPVITF-UHFFFAOYSA-N 322.336 2.852 30 40 DFEB N#Cc1ccccc1CSc1nnc(N2CCOCC2)s1 58159478 GRWDNBSSHWRRDR-UHFFFAOYSA-N 318.427 2.539 30 40 DFEB Fc1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1 4897877 BVEPQKXLGYTNRD-GIJQJNRQSA-N 306.304 2.863 30 40 DFEB C[C@@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)N(C)C 7107443 FILQRXSDHMTRAO-CYBMUJFWSA-N 322.364 2.859 30 40 DFEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)[C@@H](O)c1ccc(F)cc1 78806267 PDNYURDZSLJXPG-MEDUHNTESA-N 313.332 2.941 30 40 DFEB N#Cc1ccc(OC[C@H](O)Cn2cc(-c3ccccc3)cn2)cc1 95974704 XZVBXQAWUFOKNS-GOSISDBHSA-N 319.364 2.862 30 40 DFEB Cc1csc(N(C(=O)CNc2ccc(C#N)cc2)C2CC2)n1 89705698 YBCNPDJLQNVMTG-UHFFFAOYSA-N 312.398 2.931 30 40 DFEB Cc1nnc(N/N=C\c2cccc(Oc3ccccc3)c2)n1N 31939408 LUGQOALUQAEHLK-WQRHYEAKSA-N 308.345 2.539 30 40 DFEB N#CC1(C(=O)NCc2nc3ccc(F)cc3[nH]2)CCCCC1 80871779 SJFRGFJSHGTZAL-UHFFFAOYSA-N 300.337 2.792 30 40 DFEB N#Cc1ccc(N2C[C@H]3CN(Cc4ccccc4)C[C@@H]3C2)nc1 705605308 PXZXXPCGZCTDKZ-QZTJIDSGSA-N 304.397 2.521 30 40 DFEB N#Cc1ccc(Cl)cc1NC(=O)CSc1ncccn1 3238510 ZUJZZYJFNPELDF-UHFFFAOYSA-N 304.762 2.732 30 40 DFEB N#Cc1c(NC(=O)CCn2ccnc2)sc2c1CCCC2 9415054 ZJYZCCLZWBMOSR-UHFFFAOYSA-N 300.387 2.724 30 40 DFEB CC(C)(C)/N=C1\NN=C(c2ccc3c(c2)CCC(=O)N3)CS1 24982424 JNLHXIJYZGWLPP-UHFFFAOYSA-N 316.430 2.766 30 40 DFEB N#Cc1ccccc1COc1cccc(CNC[C@@H](O)C2CC2)c1 69895864 GNOKTSJGSQQLOM-HXUWFJFHSA-N 322.408 2.998 30 40 DFEB Cc1ccc(OCc2cccc(C(=O)NC3(C#N)CC3)c2)cn1 96414460 AFQGOZPSCOGRFX-UHFFFAOYSA-N 307.353 2.755 30 40 DFEB C#CCOc1c(Br)cc(/C=C/C(=O)O)cc1OC 35160096 KKLMWAAISTWMIF-SNAWJCMRSA-N 311.131 2.568 30 40 DFEB C[C@@H](Nc1ccc(N2CCCC2)c(F)c1)C(=O)N(C)CCC#N 71902530 RRQSJHRKOSFTMF-CYBMUJFWSA-N 318.396 2.598 30 40 DFEB CN(C)C(=NCc1cccc(NC(=O)C2CCCC2)c1)N(C)C 97001309 QWJOVTGLCWZAQK-UHFFFAOYSA-N 316.449 2.795 30 40 DFEB CCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N 350675 FXWKYGYAPHXYIH-UHFFFAOYSA-N 305.403 2.903 30 40 DFEB N#CCCCOc1cccc([C@H]2NC(=O)c3cccnc3N2)c1 69486645 UHGHXPPKDXHESJ-OAHLLOKOSA-N 308.341 2.618 30 40 DFEB COc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cc1Cl 102925985 JVHYDJFAIXLOEQ-OCKHKDLRSA-N 318.760 2.963 30 40 DFEB O/N=C(Sc1ccccn1)/C(=N/O)Sc1ccccn1 104232249 LWIGRSUVENCDQK-NFLUSIDLSA-N 306.372 2.936 30 40 DFEB CC(=O)O[C@H]1/C=C(\C)CC[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C3(CC3)[C@H]12 103936385 QGABUGZBJHCGRG-YMLAKHTDSA-N 320.385 2.528 30 40 DFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1Cl)[C@H]1C=C[C@H]2CC1 105651885 BYAQIAYXGUDUJZ-YFCUTBAOSA-N 314.772 2.871 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)CCCc1ccccc1 36395406 STZGZOMLPLBDSN-GOSISDBHSA-N 301.434 2.605 30 40 DFEB Cc1oc(NC(=O)CN(C)Cc2ccccc2F)c(C#N)c1C 48253692 MYEJDGAUCFJEIB-UHFFFAOYSA-N 315.348 2.978 30 40 DFEB Cc1cc(=O)[nH]c(N/N=C/c2cc(C)n(-c3ccccc3)c2C)n1 18045452 GEPJGKKELCVHTF-YBFXNURJSA-N 321.384 2.932 30 40 DFEB Cc1csc(C2=C(N)N(c3ccc(Cl)cc3)CC2=O)n1 13733527 SDFQCHHAKNKFKX-UHFFFAOYSA-N 305.790 2.822 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)cc1 6375767 KELIUHHJFIWKAE-UHFFFAOYSA-N 308.337 2.673 30 40 DFEB Cc1cnc2c(S(=O)(=O)OCC(F)(F)F)cccc2c1 71834132 KCNRYCDZJODGQA-UHFFFAOYSA-N 305.277 2.811 30 40 DFEB Cc1cc([C@@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)n[nH]1 84110465 OTKLPXMWPAATQY-QGZVFWFLSA-N 322.412 2.929 30 40 DFEB CN1CCCC12CCN(C(=O)/C=C/c1cccc(C#N)c1)CC2 95993429 NDPIPZRWAIUUHT-VOTSOKGWSA-N 309.413 2.658 30 40 DFEB C[C@H]1CCC[C@@H](C)N1C1=NC(=O)[C@H](C#N)C2(CCCCC2)N1 37065716 DOGNENPWTOWWML-MJBXVCDLSA-N 302.422 2.578 30 40 DFEB C=CCOC(=O)N[C@H](CC(=O)OCC)c1cccc([N+](=O)[O-])c1 142666945 UFOVZTITHZYSFZ-CYBMUJFWSA-N 322.317 2.501 30 40 DFEB C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2csc(C)n2)O1 96064768 RVHCOYNYGATNPD-PMPSAXMXSA-N 308.447 2.776 30 40 DFEB C[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](c2ccsc2)O1 96469303 ZTAAPIXGOXEXCC-YGRLFVJLSA-N 301.371 2.550 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3cccc(F)c3)[C@@H]2C=O)cc1 242538650 JABDGURWDUUWSY-GVDBMIGSSA-N 318.369 2.889 30 40 DFEB C#CCN(Cc1ccc(C)cc1)C(=O)NC[C@H]1CCCOC1 58203047 FBVLIPVRDJXMHF-QGZVFWFLSA-N 300.402 2.566 30 40 DFEB CC1(C)OB(c2ccnc(Cl)c2Br)OC1(C)C 169969368 QQJUXZLEAZFHEU-UHFFFAOYSA-N 318.407 2.797 30 40 DFEB in-vitro O/N=C1\C(c2ccccc2)=Nc2ncnn2[C@@H]1c1ccccc1 5666100 NRSRWEZPLLUHSW-GXPOEHQZSA-N 303.325 2.832 30 40 DFEB COc1ccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)cc1 25436458 IEUFUFILUIKEBN-UHFFFAOYSA-N 322.412 2.905 30 40 DFEB O=C1CS/C(=N\N=C\C2=C(c3ccccc3)[C@H]3C=C[C@H]2C3)N1 100088968 BETQTFFAMORWKK-ZASVFINYSA-N 309.394 2.851 30 40 DFEB CCCCCCCCCCCCN(CCO)C[C@H](O)CO 100310839 NXWRADQGCVGQIY-KRWDZBQOSA-N 303.487 2.555 30 40 DFEB CC(=O)OC[C@@H]1CCCC2=C(C)C(=O)CC[C@]21COC(C)=O 343222 CYTFCQKMUVKECJ-WMLDXEAASA-N 308.374 2.579 30 40 DFEB CCCNC(=O)[C@@H](C#N)C(=O)c1cc2ccc(C)cc2nc1C 102017655 KSORVRLCFLTWMO-HNNXBMFYSA-N 309.369 2.700 30 40 DFEB O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(O)cc1 524555 PDELOYVTFHCNOQ-DNTJNYDQSA-N 322.299 2.605 30 40 DFEB N#C[C@@H](C(=O)c1ccco1)c1nc2cc(Cl)ccc2c(=O)[nH]1 47373548 WYLFWQPQSCSRBB-JTQLQIEISA-N 313.700 2.660 30 40 DFEB CN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccc(C#N)cc1 24441206 CFQPLPNGXFXVBB-UHFFFAOYSA-N 322.336 2.657 30 40 DFEB COc1ccc(-c2n[nH]c(SCCCC#N)n2)c(OC)c1 58289867 NVGPRUGRJZITRN-UHFFFAOYSA-N 304.375 2.885 30 40 DFEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc(C(F)(F)F)c2)C(=O)O1 3543701 KVAASMIHSKWFIU-VBROQKIQSA-N 324.254 2.934 30 40 DFEB Cc1nnc(SCC(=O)Nc2sccc2C#N)n1C(C)C 17055848 WFCUJLBFVUCARC-UHFFFAOYSA-N 321.431 2.831 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1cccs1 5629698 DXFGIYTVJLVALN-NSHDSACASA-N 316.382 2.885 30 40 DFEB N#Cc1c(Cn2cnc3ccsc3c2=O)cn2ccccc12 14903119 WBIMURMIOGEVFQ-UHFFFAOYSA-N 306.350 2.631 30 40 DFEB C=CCn1c(SCc2csc(-c3ccoc3)n2)n[nH]c1=O 96469717 UVXKZSNNAPAGQP-UHFFFAOYSA-N 320.399 2.766 30 40 DFEB C=CCNC(=O)NCC1(c2ccccc2Cl)CCOCC1 71879649 ARUCTNITKZAUFA-UHFFFAOYSA-N 308.809 2.873 30 40 DFEB Cc1ccc2nc([C@H]3CCCN(c4nccnc4C#N)C3)[nH]c2c1 97081873 BYIBKUDJLXVPJI-ZDUSSCGKSA-N 318.384 2.917 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc(OC)cc1 96532143 FHKYAFZMRTZBIG-UHFFFAOYSA-N 322.411 2.671 30 40 DFEB N#Cc1cc(N2CCC[C@@H](N3CCCC3)C2)ccc1[N+](=O)[O-] 97379706 YZFMSRHJYYUXLU-OAHLLOKOSA-N 300.362 2.531 30 40 DFEB CN(Cc1ccccc1)S(=O)(=O)/N=C(\O)[C@@H]1CC=CCC1 48677072 ZKAXKBQYGWFGBN-CQSZACIVSA-N 308.403 2.676 30 40 DFEB C=CCNC(=S)OCCN1CCCC[C@H]1c1cccnc1 5631259 NWCSVYHOADOQOS-HNNXBMFYSA-N 305.447 2.686 30 40 DFEB biogenic,in-vitro N#Cc1c(NC(=O)C2=COCCO2)sc2c1CCCCC2 4275433 HTMSVAXRCZQHCO-UHFFFAOYSA-N 304.371 2.715 30 40 DFEB C=CCN(CCc1ccccc1)C(=O)c1ccc2[nH]nnc2c1 58195020 QTVPRPSQFJHMJE-UHFFFAOYSA-N 306.369 2.829 30 40 DFEB CCN(CCC#N)Cn1ncn(-c2ccccc2C)c1=S 58244180 BLIGAHLXLHVBMZ-UHFFFAOYSA-N 301.419 2.905 30 40 DFEB CC(C)(C)NC(=O)CS/C(=N/c1cccc(F)c1)NC#N 2119282 CHTZOOVHIIFSKZ-UHFFFAOYSA-N 308.382 2.532 30 40 DFEB Cc1ccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c(C)c1 3314253 IRAJKZZOCWBWHH-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB COC(=O)COc1nc(-c2ccccc2)c2c(c1C#N)CCC2 13690115 IYBNQDOJXDDWNO-UHFFFAOYSA-N 308.337 2.661 30 40 DFEB Cc1ccc(N(CCC#N)C(=O)c2ccc(C(N)=O)cc2)cc1C 72281070 LTYCFMNITABPLG-UHFFFAOYSA-N 321.380 2.963 30 40 DFEB N#Cc1cc(N2CCC[C@@H](CC(N)=O)C2)ccc1C(F)(F)F 97145001 FYTLVGLISUOBKR-JTQLQIEISA-N 311.307 2.669 30 40 DFEB CC/N=C(/NCc1noc(C)n1)N[C@H](C)c1ccc(Cl)cc1 88921236 PKZGIFCPXJJAOB-SNVBAGLBSA-N 321.812 2.848 30 40 DFEB CCNC(=S)N/N=C/c1ccc(-c2ccc(C(C)=O)cc2)o1 409374095 YNUKTLVAWANXRM-VCHYOVAHSA-N 315.398 2.967 30 40 DFEB CC(C)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409407448 UCSZVXGWPYSMTD-MGBSGCIJSA-N 324.380 2.615 30 40 DFEB COC[C@@H]1CN(c2cc(C#N)c3ccccc3n2)CC(C)(C)O1 577130692 RCUOSVMOEFRJMD-AWEZNQCLSA-N 311.385 2.737 30 40 DFEB N#Cc1c(CN2CCC(c3cn[nH]c3)CC2)cn2ccccc12 97200433 RHCAYLWVCYYLCX-UHFFFAOYSA-N 305.385 2.914 30 40 DFEB N#Cc1ccc([C@@H]2C=C(c3ccncc3)Nc3ncnn32)cc1 103546685 PSXMZMOGAXKNSQ-INIZCTEOSA-N 300.325 2.601 30 40 DFEB CSc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1 288488 OFSGYDNUMGIWBS-MHWRWJLKSA-N 306.412 2.807 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccncc1 18195880 IKGURNBFWJTJGQ-LBPRGKRZSA-N 310.357 2.711 30 40 DFEB COc1ccc(C#N)cc1Cn1ccnc1[C@H](O)c1ccccc1 154850691 VXWVRJGXXVETMC-GOSISDBHSA-N 319.364 2.893 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)C1(C#N)CCCC1)C2 1614940437 LZEQIYPYMMEHST-SFHVURJKSA-N 301.434 2.713 30 40 DFEB O=C(O)CCC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 13575332 IHZXSYYRRWTLDY-BQYQJAHWSA-N 313.309 2.979 30 40 DFEB CC(NCCc1c[nH]cn1)=C1C(=O)CC(c2ccccc2)CC1=O 100432875 AVVRDELYUKPURC-UHFFFAOYSA-N 323.396 2.532 30 40 DFEB Cn1ncc2c(SCc3cn4ccccc4c3C#N)ncnc21 11685929 RTNBWXMEUSFSMN-UHFFFAOYSA-N 320.381 2.780 30 40 DFEB N#C[C@@H]1C(=O)NC(S)=N[C@H]1c1ccc(Cl)c(Cl)c1 6525269 AJJZEXYYIDQKDR-RCOVLWMOSA-N 300.170 2.590 30 40 DFEB CCOC(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)cc1 57141261 MTPHLBFTJZSJNB-UHFFFAOYSA-N 310.357 2.754 30 40 DFEB COc1cn(-c2ccccc2)nc1C(=O)N(CCC#N)C(C)C 58162698 UNSLJGFSVWEPKF-UHFFFAOYSA-N 312.373 2.645 30 40 DFEB Cc1c(CN[C@H](C)c2ccc(-n3cncn3)cc2)cc(C#N)n1C 48354004 QKBPUDLRQALQSM-CYBMUJFWSA-N 320.400 2.637 30 40 DFEB Cc1cc(C)nc(SCC(=O)OCc2cccc(C#N)c2)n1 36874981 UZVYQAJZMWRJBE-UHFFFAOYSA-N 313.382 2.801 30 40 DFEB CN(CCC#N)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 48300782 ZQVDVRBWBKDDOP-QGZVFWFLSA-N 306.369 2.891 30 40 DFEB C=CCSC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459161 SRVDOOIFCNVQMJ-UHFFFAOYSA-N 307.343 2.529 30 40 DFEB N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 4577031 DDDBFKIFBREQMA-UHFFFAOYSA-N 319.704 2.726 30 40 DFEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(CC)cc1 4716237 AXYGLFTXIOIRFM-MRXNPFEDSA-N 324.384 2.859 30 40 DFEB CC(C)CCO[C@@H]1CCN(C(=O)NCc2cccc(C#N)c2)C1 83645788 ODUASLMGIGPGLU-QGZVFWFLSA-N 315.417 2.905 30 40 DFEB O=S(=O)(Oc1ccc(/C=N/O)cc1)c1ccc(Cl)cc1 409070465 YBACFLFQMZTGJJ-OQLLNIDSSA-N 311.746 2.916 30 40 DFEB C#Cc1ccc([C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)cc1 242390232 AFUVOYNXOJPAPC-SUMWQHHRSA-N 301.342 2.503 30 40 DFEB CCNC(=S)N/N=C/c1ccc(N2CCCCC2)c(F)c1 6026499 QZISWQAOADVDIO-WOJGMQOQSA-N 308.426 2.634 30 40 DFEB Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cccc(F)c21 100909260 DJPINUONGDXVBD-MNDPQUGUSA-N 311.341 2.992 30 40 DFEB CO/N=C\C(=N\Nc1ccc(OC)cc1)C(=O)c1ccccc1 100377641 LKNDICQRZVTUGV-XINTZDSYSA-N 311.341 2.978 30 40 DFEB CCOc1ccccc1[C@H]1C2=C(C[C@@H](C)CC2=O)Nc2ncnn21 10339513 OXETXYRAJBGSFU-DIFFPNOSSA-N 324.384 2.945 30 40 DFEB CC(C)(C#N)c1ccc(NC(=O)N[C@@H]2CCC[C@@H]2CO)cc1 76069561 MIRHCBMRQIQRIJ-IUODEOHRSA-N 301.390 2.770 30 40 DFEB N#Cc1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1 11373706 IYMGESXEMGABMM-UHFFFAOYSA-N 308.337 2.901 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccsc1 18196017 RIJABTRLKXSNDF-ZDUSSCGKSA-N 300.387 2.998 30 40 DFEB N#CC1(NC(=O)CSc2ncc3ccccn23)CCCCC1 8709379 RQEOXOQKNMFSKD-UHFFFAOYSA-N 314.414 2.769 30 40 DFEB COc1ccccc1N1CC[C@H](CNc2ccc(C#N)cn2)C1 97198007 IBWWLWJUUIGPCM-OAHLLOKOSA-N 308.385 2.900 30 40 DFEB O=S(=O)(/N=C(/O)Cc1ccc(Cl)s1)c1cccnc1 330031740 CNQFVHXXFGTHTD-UHFFFAOYSA-N 316.791 2.684 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)C[C@H]1C=CCC1)C2 96039727 SZCPCMANKABQED-JENIJYKNSA-N 319.445 2.943 30 40 DFEB N#Cc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1 7682473 JYEMUJUVESCOLN-UHFFFAOYSA-N 309.354 2.532 30 40 DFEB C=C1C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2C1 104680457 XEWMVDIWGBDNPG-RYUDHWBXSA-N 306.159 2.905 30 40 DFEB CS/N=C(/c1ccc(/C(=N/SC)N(C)C)cc1)N(C)C 104239531 FCQUUPHMDUBVRP-VMNXYWKNSA-N 310.492 2.859 30 40 DFEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CO/N=C/c1ccco1 3353022 SHUDVGQHJJZWDH-CAOOACKPSA-N 318.329 2.635 30 40 DFEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccnc(N(C)C)c1 58167893 AVPZMDFQFUMKET-UHFFFAOYSA-N 311.360 2.562 30 40 DFEB CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 69899320 ZZSVVAPLSOEUIW-MSOLQXFVSA-N 311.429 2.842 30 40 DFEB CC(=O)c1ccc(N2CCN(c3ncccc3C#N)CC2)c(F)c1 14094170 MIQYEYBXCDYTMX-UHFFFAOYSA-N 324.359 2.622 30 40 DFEB COc1ccc(CC(=O)OCc2ccccc2C#N)c(OC)c1 7567790 CVCIWLVAMFXVFM-UHFFFAOYSA-N 311.337 2.861 30 40 DFEB Cc1ccc(CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)cc1 8944897 QCCDHPWHYMXMTR-UHFFFAOYSA-N 314.410 2.829 30 40 DFEB N#C[C@@H](NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F 73426273 VYYDHASBPJLAMN-OAHLLOKOSA-N 319.286 2.897 30 40 DFEB COc1cc([C@H]2NC(SC)=NC(C)=C2C(C)=O)ccc1O 408730817 IVJCUOIZDHWJMS-CQSZACIVSA-N 306.387 2.627 30 40 DFEB Cc1ccc(C2=[N+]([O-])[C@@](C)(C(=O)c3ccccc3)N(O)[C@H]2C)cc1 245284014 PSJLXYQWUHYODV-LIRRHRJNSA-N 324.380 2.987 30 40 DFEB Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1 1889102342 WUNZXSIQNKKBEM-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB Cc1csc(C2=C(O)CN(/N=C/c3ccc(O)cc3)C2=N)n1 102732646 QTSIDRVLPBHGLJ-VRTSRPBXSA-N 314.370 2.753 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc2C1 3374797 KJAOKUYECABRGY-UHFFFAOYSA-N 322.364 2.531 30 40 DFEB C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1cccc(C#N)c1 6114938 BZLPPROBYOANBD-LLVKDONJSA-N 323.381 2.720 30 40 DFEB N#Cc1ncn(CC(=O)c2ccc3c(c2)-c2ccccc2C3)n1 14143248 IZPPGAMFCKPVSL-UHFFFAOYSA-N 300.321 2.604 30 40 DFEB COC(=O)c1cc(C#N)c(=O)n(Cc2csc3ccccc23)c1 69615393 MWPQTTWQAFRUKM-UHFFFAOYSA-N 324.361 2.770 30 40 DFEB C=CCn1nnnc1SCc1nc2cc(F)ccc2n1CC 66256593 LKLANKIEVOZYBU-UHFFFAOYSA-N 318.381 2.660 30 40 DFEB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N(C)CCC#N 69700607 NNHVBFXXMNRRCG-JTQLQIEISA-N 300.280 2.845 30 40 DFEB COCCOC[C@@H](OC(=O)c1ccc(C#N)cc1)C(C)(C)C 71920407 ZQSXVDXNQSZXPL-OAHLLOKOSA-N 305.374 2.793 30 40 DFEB COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cccc(CC#N)c1 89396561 FJKMLDOMUXOFKY-CVEARBPZSA-N 314.385 2.604 30 40 DFEB CN(Cc1cccc(N(C)C)c1)C[C@@H](O)c1ccc(C#N)cc1 89922534 QMMBGEXHCDJZSI-LJQANCHMSA-N 309.413 2.790 30 40 DFEB C#CCN(C)C(=O)c1onc(-c2ccc(Cl)cc2)c1[C@H](C)O 225436558 ZQKMXAABGIZMSU-JTQLQIEISA-N 318.760 2.754 30 40 DFEB biogenic,in-vitro C#CCCCCC(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 195556298 LMIBKZRTYVBRLP-CPUCHLNUSA-N 323.458 2.547 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccsc1)C2 96039623 ALUWLUWHRONKDQ-DOTOQJQBSA-N 321.442 2.962 30 40 DFEB CC(C)NC(=O)CN(C)c1c(C#N)cnc2ccc(Cl)cc12 96429239 RUQFVUPVKFHGHJ-UHFFFAOYSA-N 316.792 2.721 30 40 DFEB Cc1ccc([C@@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)o1 97379228 WBJOWADHOIPYLB-INIZCTEOSA-N 313.313 2.946 30 40 DFEB Cc1cc(N2CCc3c(sc(N)c3C#N)C2)nc(C2CC2)n1 95394635 HXKRROPSCFMBQX-UHFFFAOYSA-N 311.414 2.741 30 40 DFEB N#Cc1cccc(CNC2CCN(Cc3ccccn3)CC2)c1 48716783 ZBZGOQHJZNUWPO-UHFFFAOYSA-N 306.413 2.707 30 40 DFEB C=CCn1c([C@@H](C)NC(=O)c2ccccc2C)n[nH]c1=S 13151279 WUGYVZWSONIFTP-LLVKDONJSA-N 302.403 2.926 30 40 DFEB CCOc1ccc(/C=N/OCC(=O)NCc2cccs2)cc1 2647947 NQYWVGQZAZEETF-VCHYOVAHSA-N 318.398 2.814 30 40 DFEB COc1cccc(-n2c(SCC#N)nnc2-c2ccncc2)c1 4921913 AZKNZGOYNWXVSQ-UHFFFAOYSA-N 323.381 2.954 30 40 DFEB N#Cc1c(Cl)nsc1N1CCN(c2ccc(O)cc2)CC1 47405202 VOKJRCVPKPTRLK-UHFFFAOYSA-N 320.805 2.700 30 40 DFEB N#Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 22696534 SDBQGBUGGIMDKQ-UHFFFAOYSA-N 305.381 2.516 30 40 DFEB Cc1nc(-c2cccc(C(=O)[C@H](C#N)c3ccccn3)c2)no1 76089813 BHDOKFLJNXGUAT-CQSZACIVSA-N 304.309 2.930 30 40 DFEB N#Cc1cccnc1N1CCC[C@H]1c1nnc2n1CCCCC2 44978609 KZVFUVBBHWREJH-AWEZNQCLSA-N 308.389 2.613 30 40 DFEB COc1ccc(/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)cn1 408842737 AXHMLIDFUPWVMX-PKSBALPTSA-N 300.314 2.693 30 40 DFEB C#CCN/C=C1\C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21 3423270 HHSHHHYXTFBQLO-AQTBWJFISA-N 316.360 2.746 30 40 DFEB CNC(=O)c1ccc(CN(C)c2ncc(C#N)cc2Cl)cc1 65592633 QFITWLLMSWUACF-UHFFFAOYSA-N 314.776 2.603 30 40 DFEB N#Cc1ccc(C(=O)NCCc2ccc(-n3cccn3)cc2)cc1 14254066 SQGYNALJIZRVPT-UHFFFAOYSA-N 316.364 2.716 30 40 DFEB C=CCN(CC=C)c1nc2ccccc2nc1[C@@H](C#N)C(=O)OC 4898138 RDXSGELVNNNSDX-CYBMUJFWSA-N 322.368 2.588 30 40 DFEB CN(C)S(=O)(=O)c1ccc(Cl)c(/N=C/c2ccco2)c1 4964412 MUNBDAQJQMREJC-OQLLNIDSSA-N 312.778 2.934 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)COc1cccc(Cl)c1C#N 96430322 QAFZNNNTFHYZAS-OAHLLOKOSA-N 305.765 2.645 30 40 DFEB C=C(C)CN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 97144820 UKHMOYKAOPIOEQ-UHFFFAOYSA-N 300.362 2.919 30 40 DFEB COC(=O)[C@H](N[C@@H]1CC[C@H](SC)C1)c1cccc(C#N)c1 95409268 RJBDEJWICRXRQA-QLFBSQMISA-N 304.415 2.646 30 40 DFEB COC(=O)c1c(C)cccc1NCC(=O)Nc1ccccc1C#N 9913415 MEQYPVRGOZBZPW-UHFFFAOYSA-N 323.352 2.704 30 40 DFEB COc1cc2ccncc2cc1OC(=O)c1cc(C#N)cn1C 182325781 JYPCVWVFRTTWKA-UHFFFAOYSA-N 307.309 2.673 30 40 DFEB CN/C(=N/Cc1ccc(OC)c(Cl)c1)NCc1ccco1 130704448 DPQYXZODZFQQFI-UHFFFAOYSA-N 307.781 2.807 30 40 DFEB Cc1ccnc(NC[C@H]2CCN(c3nnc(C)c(C)c3C#N)C2)c1 97200988 XEHJMFNHMOUIGX-OAHLLOKOSA-N 322.416 2.607 30 40 DFEB N#Cc1ccc(N2C[C@]3(CCN(c4nccs4)C3)CC2=O)cc1 96077439 KPUYWVLDXCOIMA-QGZVFWFLSA-N 324.409 2.648 30 40 DFEB C=C(Br)CNC(=O)/C=C/c1nc2ccccc2o1 49281094 MYFFFNGKWZSJBG-VOTSOKGWSA-N 307.147 2.866 30 40 DFEB C[C@@H]1CCC[C@@H](C)N1C1=NC(=O)[C@@H](C#N)C2(CCCCC2)N1 14163068 DOGNENPWTOWWML-MGPQQGTHSA-N 302.422 2.578 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccc(F)cc1 100110553 NLOLBHQOIWEONU-YFQFEKICSA-N 324.315 2.800 30 40 DFEB C#CCN1C(=O)[C@@](O)(c2c(C)[nH]c3ccccc23)c2ccccc21 565271 UPKLTYRQNFQPDL-FQEVSTJZSA-N 316.360 2.692 30 40 DFEB CCN1C(=O)/C(=N/NC(=N)SCC(C)C)c2ccccc21 103837423 BHPNTILWXXYIQV-GHRIWEEISA-N 304.419 2.671 30 40 DFEB Cn1c(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc2ccccc21 103277204 KANUNYUUYYBWEK-ZDUSSCGKSA-N 318.336 2.534 30 40 DFEB O/C(Cc1ccc2c(c1)CCO2)=N\c1nc(-c2ccccn2)n[nH]1 53525844 FKPKAACZWFNRJH-UHFFFAOYSA-N 321.340 2.632 30 40 DFEB Cc1cc([C@@]2(C)NC(=O)N(Cc3cccc(C#N)c3)C2=O)c(C)o1 58193230 ADKYTRJFYLDSSO-GOSISDBHSA-N 323.352 2.735 30 40 DFEB C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224671718 JRIRLZLRTVXALX-UHFFFAOYSA-N 318.354 2.976 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccoc1C)C2 96229895 XDDLBPPBPNFKIJ-SFHVURJKSA-N 316.401 2.761 30 40 DFEB COc1ccc([C@@H](CN(C)C)NCc2ccc(C#N)cc2)cc1 284100990 SAKIHASZNZVGEW-LJQANCHMSA-N 309.413 2.959 30 40 DFEB N#Cc1cccc(OCCCS(=O)(=O)c2ccccc2)c1 48186667 KNSFNLILPQVPNC-UHFFFAOYSA-N 301.367 2.801 30 40 DFEB C=CCNc1nc(C(C)C)nc2c1nnn2Cc1ccccc1 5000227 MXCRQNNRYDWTSY-UHFFFAOYSA-N 308.389 2.991 30 40 DFEB CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1 13063615 FNAREECWNYTGOS-YPMHNXCESA-N 319.430 2.710 30 40 DFEB N#Cc1cccc(C(=O)NCC[C@@H](CCO)c2cccs2)c1 575603963 MXIYQQLUPGKFQJ-AWEZNQCLSA-N 314.410 2.906 30 40 DFEB CCCCCCCCSC(=O)n1cc(F)c(=O)[nH]c1=O 1612823 KTIAILQWAKDSLL-UHFFFAOYSA-N 302.371 2.738 30 40 DFEB C=C(C)C(=O)Oc1ccc(NC(=O)c2ccccc2)ccc1=O 1724153 BCOHGZMLUIZXRH-UHFFFAOYSA-N 309.321 2.781 30 40 DFEB CNC(=S)N/N=C\c1cc(C)n(-c2ccc(OC)cc2)c1C 6961837 YQCIUAWAGPITQM-ZDLGFXPLSA-N 316.430 2.531 30 40 DFEB COc1ccc(C2(C/N=C(\N)N(C)C)CCCCC2)cc1OC 178577170 YPVQQSPKNXRYML-UHFFFAOYSA-N 319.449 2.782 30 40 DFEB N#Cc1ccccc1CSCCNC(=O)c1ccccc1O 57746018 MFVLLHUHNJRXKO-UHFFFAOYSA-N 312.394 2.927 30 40 DFEB COc1cc(-c2nn(CCC#N)cc2C=O)ccc1OC(F)F 3395021 ZVFRDMXZVOOSAU-UHFFFAOYSA-N 321.283 2.886 30 40 DFEB COc1cccc(CN(C)CC(=O)Nc2cccc(C#N)c2)c1 3448515 PXCHDGLEWDSTHY-UHFFFAOYSA-N 309.369 2.637 30 40 DFEB Cn1cc(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3s2)cn1 48822627 VIERLNYTLAPYPL-SYTKJHMZSA-N 308.366 2.919 30 40 DFEB COc1cccc(N2CC[C@H](CNc3ccc(C#N)cn3)C2)c1 69488907 OOUPUJUUVXEDIB-OAHLLOKOSA-N 308.385 2.900 30 40 DFEB CCCCN/C(N)=N/CC1(c2cccc(F)c2)CCOCC1 71847253 FIRUKMCWMSJOHY-UHFFFAOYSA-N 307.413 2.578 30 40 DFEB N#Cc1cc(CNc2ccccc2CN2CCNC2=O)ccc1F 97114014 KPUODPPWTBPPDX-UHFFFAOYSA-N 324.359 2.835 30 40 DFEB N#C[C@H](NC(=O)CNc1cccc(F)c1)c1ccc(F)cc1F 73426267 VYYDHASBPJLAMN-HNNXBMFYSA-N 319.286 2.897 30 40 DFEB C[C@H]1CN(CCCCNc2cccc(F)c2C#N)C[C@@H](C)O1 75109711 QRTWPQJYRVFARR-OKILXGFUSA-N 305.397 2.999 30 40 DFEB CN1CCN(C(=O)c2cccc(C#N)c2)[C@@H](c2ccccc2)C1 30029337 MUMMSKUWRHICGT-GOSISDBHSA-N 305.381 2.687 30 40 DFEB N#C[C@@H](c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 20112797 CHCRRGYGPBNHFZ-LESCRADOSA-N 305.381 2.532 30 40 DFEB biogenic Cc1cc(O)nc(SCC(=O)Nc2ccccc2C#N)c1C#N 8685782 FSYWOQMBGSTWII-UHFFFAOYSA-N 324.365 2.570 30 40 DFEB Cc1cccc(NC(=O)CN(C)c2nnc(C)c(C)c2C#N)c1C 29525316 NIXHWFBADRIEOZ-UHFFFAOYSA-N 323.400 2.657 30 40 DFEB Cn1nnnc1S[C@@H]1CC/C=C/CC/C=C/CC/C1=N/O 100976963 YHIXGVBXPJDYAW-KXBIFEQHSA-N 307.423 2.968 30 40 DFEB CSc1ncc(-c2ccc[n+](CC(=O)C3CC3)c2)cc1C#N 1831947 KCEMECXMHWDGKW-UHFFFAOYSA-N 310.402 2.609 30 40 DFEB C[C@@]1(c2ccsc2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 58184449 NJEMWODVQJENEI-INIZCTEOSA-N 311.366 2.587 30 40 DFEB N#Cc1c(Cl)nsc1N[C@@H]1CCCN(c2ncccn2)C1 44976704 QYDMBCBJMXUNLE-SECBINFHSA-N 320.809 2.539 30 40 DFEB CCCCCCCNC(=O)c1c(O)n(C)c2ccccc2c1=O 2294812 OGRIBQPVNGJNJU-UHFFFAOYSA-N 316.401 2.944 30 40 DFEB N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1 2203777 XSTNPFLIBJIXMV-UHFFFAOYSA-N 323.356 2.824 30 40 DFEB CC1=CC(=O)/C(=C/Nc2[nH]nc(C)c2-c2ccccc2)C(=O)O1 18222735 OYTYELPXDYOJOS-LCYFTJDESA-N 309.325 2.711 30 40 DFEB Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC#Cc1ccccc1 66519535 WIEBWNBXTVQMBM-ZHACJKMWSA-N 314.772 2.990 30 40 DFEB Cc1cc(C)n(Cc2cccc(C(=O)N(C)C[C@@H](C)C#N)c2)n1 69453083 LWAJVLXHVQVMFT-ZDUSSCGKSA-N 310.401 2.780 30 40 DFEB Cc1nscc1C(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C 97138752 ILGIXBMEGIESNC-GFCCVEGCSA-N 323.381 2.737 30 40 DFEB N#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl 89768369 XHCYFHYVRJTEPD-VXGBXAGGSA-N 308.168 2.973 30 40 DFEB C=CCN1C(=O)/C(=C\c2ccccc2OC)C(C(=O)OC)=C1C 408895231 UJPDAZLAVFOHFM-KAMYIIQDSA-N 313.353 2.554 30 40 DFEB C[C@H]1CCCCN1[C@@H](C)CNC(=O)Nc1ccc(C#N)cc1 45956189 OWVLSYWOKFDDNO-KBPBESRZSA-N 300.406 2.943 30 40 DFEB Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=N/n2cnnc2)o1 50217 LZMBKVREDPXHJN-CNHKJKLMSA-N 311.301 2.945 30 40 DFEB C=CCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12 2291102 LACKAMSGSBTQRW-UHFFFAOYSA-N 323.400 2.739 30 40 DFEB Cc1cc(N2CCCN(c3ccccc3C#N)CC2)nc(C)n1 52189472 SBYVVBGHBVECSC-UHFFFAOYSA-N 307.401 2.682 30 40 DFEB COc1cc(C(=O)N[C@@](C)(C#N)C(C)C)ccc1OC(F)F 32735985 OGEBHFNKNKPHMN-HNNXBMFYSA-N 312.316 2.965 30 40 DFEB CCN(CCC#N)C(=O)NCc1ccc(NC(=O)C(C)C)cc1 58014803 RXPJKGBSDFFBKT-UHFFFAOYSA-N 316.405 2.726 30 40 DFEB Cc1cc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)on1 10273219 XSGIXPOKVHSHGE-UHFFFAOYSA-N 316.386 2.906 30 40 DFEB CCCCCCC(=O)N(O)[C@@H]1CC(=O)N(c2ccccc2)C1=O 18043361 UWHPFLBZUAKXBR-CQSZACIVSA-N 318.373 2.507 30 40 DFEB CCc1sc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1C 6432879 VWDRFBPFNZRQSC-UHFFFAOYSA-N 320.414 2.728 30 40 DFEB COc1ccc(O)c(/C=N/n2c(C)cs/c2=N\C(C)C)c1 5787517 XGSYSSBPJHDMAM-RJMSOGDHSA-N 305.403 2.764 30 40 DFEB Cc1cc(C)n([C@@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)n1 72235706 DUCOHOHJBMRQSS-MRXNPFEDSA-N 323.400 2.552 30 40 DFEB N#Cc1c[nH]c(C(=O)NCc2ccc(OC3CCCC3)nc2)c1 72312160 OFAXDHOECWGYLT-UHFFFAOYSA-N 310.357 2.533 30 40 DFEB N#Cc1cccc(Cl)c1N1CCN(Cc2ccccn2)CC1 84610044 RYFAULUFKYMWJX-UHFFFAOYSA-N 312.804 2.929 30 40 DFEB O=[N+]([O-])c1cccc(C2=NN/C(=N\c3ccccn3)SC2)c1 95425620 YCQVNIDHACFTDQ-UHFFFAOYSA-N 313.342 2.718 30 40 DFEB C#CCN(Cc1ccco1)C(=O)CCc1ccc(Cl)nc1 95452074 XNKDRHXNYZONOK-UHFFFAOYSA-N 302.761 2.923 30 40 DFEB C[C@@H](C#N)CNC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1 95451748 XMUCDMXAPOOJAP-ZDUSSCGKSA-N 323.437 2.690 30 40 DFEB O=C(NC1CC1)C1CCN(CC#Cc2ccc(Cl)cc2)CC1 89780982 WLYVUFOXVARHGM-UHFFFAOYSA-N 316.832 2.682 30 40 DFEB C[C@H](NC(=O)N(C)CCCn1ccnc1)c1cccc(C#N)c1 89905157 NFCYUBDHEUYKAB-AWEZNQCLSA-N 311.389 2.547 30 40 DFEB C=C[C@]12CC(=O)CC[C@@H]1[C@H](NC)Cc1ccc(OC)c(OC)c12 5732954 TVUQQPFSPXDGRX-CLCXKQKWSA-N 315.413 2.641 30 40 DFEB N#Cc1cccc(Cn2c(-c3nonc3N)nc3ccccc32)c1 53234 WRKDEQAWRMXNMF-UHFFFAOYSA-N 316.324 2.588 30 40 DFEB CC(=O)Nc1ccc([C@H]2OC(=O)C(O)=C2C(=O)C=C(C)C)cc1 4430450 CHKMQSVCGGPQPN-MRXNPFEDSA-N 315.325 2.590 30 40 DFEB CN(C)/C=C\C(=C\C(=O)C(F)(F)F)Nc1ccccc1O 100326584 XPAQFSQEBYBBHR-QRLRYFCNSA-N 300.280 2.895 30 40 DFEB N#Cc1cccc(OCC(=O)N(Cc2ccncc2)C2CC2)c1 58158515 GDIMLWYCKNOHNN-UHFFFAOYSA-N 307.353 2.523 30 40 DFEB Oc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(O)c1 409029427 AUONOTVXBXFVQE-LMXLVEHLSA-N 320.164 2.812 30 40 DFEB N#Cc1ccc(COc2ncnc3ccc([N+](=O)[O-])cc23)cc1 7985552 LGTJOXNXDBYNNR-UHFFFAOYSA-N 306.281 2.989 30 40 DFEB C#CCOc1ccc(N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 71888398 NAIAJYZZAFEELW-UHFFFAOYSA-N 319.364 2.572 30 40 DFEB Cc1cnn(C[C@H]2CCCN2C(=O)c2cccc(CC#N)c2)c1 71869843 NCYBHNQGLZSFIE-QGZVFWFLSA-N 308.385 2.562 30 40 DFEB N#C[C@@H](NC(=O)[C@H]1CC12CCOCC2)c1ccc(Cl)cc1 95407936 UXKCCEZIJUOQNN-ZIAGYGMSSA-N 304.777 2.838 30 40 DFEB CN(CCCSCC#N)[C@H]1CCCN(c2ccccc2)C1=O 74991040 ZFLDDLZLDBTNOZ-INIZCTEOSA-N 317.458 2.761 30 40 DFEB CCC(CC)CS(=O)(=O)/N=C(\O)COc1ccccc1C#N 79037177 YVIQSLRABYCCJP-UHFFFAOYSA-N 324.402 2.660 30 40 DFEB CC[C@@H]1CCCCCN1C(=O)c1cc(C#N)c(SC)[nH]c1=O 75503614 YGRDEIHZAXMYCN-GFCCVEGCSA-N 319.430 2.763 30 40 DFEB N#CCOc1ccccc1/C=N/NC(=S)Nc1ccccc1 2772681 LCVUKPMYEDTYOF-LDADJPATSA-N 310.382 2.909 30 40 DFEB Cc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 23437450 FPVCOUFAHAFAJF-UHFFFAOYSA-N 319.408 2.825 30 40 DFEB CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2C#N)C1 4241682 BHWWHVJMCKAYGA-UONOGXRCSA-N 316.357 2.593 30 40 DFEB C#CC(CC)(CC)NC(=O)COc1ccc(C(C)=O)cc1OC 8944630 CPJNWFWDWMIYGM-UHFFFAOYSA-N 317.385 2.585 30 40 DFEB N#Cc1c(NC(=O)COC(=O)C2CCC2)sc2c1CCCC2 6639240 HXYDJMHSHMLOCG-UHFFFAOYSA-N 318.398 2.780 30 40 DFEB C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)n[nH]c1=S 4739115 RAAWUECGJSPFPW-UHFFFAOYSA-N 302.403 2.925 30 40 DFEB C#CCSc1nnc(N2CCN(c3ccccc3)CC2)s1 23140039 XQLZMOCKUSXXJZ-UHFFFAOYSA-N 316.455 2.590 30 40 DFEB CC[C@@H](C#N)NC(=O)[C@H](C)Oc1ccccc1C(F)(F)F 69563565 YGLVXYXVSSIJKN-UWVGGRQHSA-N 300.280 2.891 30 40 DFEB Cc1ccnc([C@@H](NC(=O)Nc2ccc(C#N)cc2)C2CC2)n1 97114244 ONZBWYPTYXVQFT-HNNXBMFYSA-N 307.357 2.930 30 40 DFEB C#CCOc1ccc(NC(=O)N2CC[C@H](OCC(C)C)C2)cc1 89840270 HSWOIRARLIDZFB-KRWDZBQOSA-N 316.401 2.977 30 40 DFEB Cc1cc(NCc2ccccc2)nc(N2CCN(C)CC2)c1C#N 71282927 QHZWLHVNRFZCKZ-UHFFFAOYSA-N 321.428 2.626 30 40 DFEB N#Cc1cccc(C#N)c1N1CC[C@@H](c2nc(C3CC3)no2)C1 583617636 UGYFDTYCBHZOFD-CQSZACIVSA-N 305.341 2.684 30 40 DFEB COc1cccc([C@H](CO)Nc2c(F)cc(C#N)cc2F)c1 96429602 SCSWAQIJZDUAOT-HNNXBMFYSA-N 304.296 2.991 30 40 DFEB CC[C@H]1CN(CCC(=O)Nc2ccccc2C#N)CCS1 96443560 RCGDUORGMWVOIM-AWEZNQCLSA-N 303.431 2.714 30 40 DFEB N#Cc1ccc(N2CCCN(CCc3ccncc3)CC2)cc1 46086126 YDDPWMVSZTYYSZ-UHFFFAOYSA-N 306.413 2.708 30 40 DFEB C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1C 6275639 YUAWYRQOZZABFU-UHFFFAOYSA-N 320.487 2.940 30 40 DFEB Cc1noc([C@@H]2CCCN(CCOc3ccccc3C#N)C2)n1 52863735 ITSROAJLKCDHJM-OAHLLOKOSA-N 312.373 2.508 30 40 DFEB Cc1cc(C(=O)NC[C@H](C)C#N)ccc1NC(=O)CC(C)C 76041574 AMNXEHDXEGGINY-GFCCVEGCSA-N 301.390 2.869 30 40 DFEB COc1ccc(NC(=O)COc2ccccc2C#N)cc1OC 3445517 HUSHVTDTEJGPHN-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB C[C@@H](C#N)OC(=O)CNC(=O)c1sc2ccccc2c1Cl 4288293 RQKLWHTWYBPCKL-QMMMGPOBSA-N 322.773 2.740 30 40 DFEB N#Cc1c(CN2CCN(c3ccccn3)CC2)cn2ccccc12 8744641 OEBHPAZBRIXULV-UHFFFAOYSA-N 317.396 2.528 30 40 DFEB CCCN1CCC(CNC(=O)Nc2cccc(C#N)c2)CC1 65535538 TWLZDJMJHMSFQH-UHFFFAOYSA-N 300.406 2.802 30 40 DFEB C[C@H]1c2ccsc2CCN1c1ncnc2c1cnn2CCC#N 97200202 FRNFKRAIEHOIGR-NSHDSACASA-N 324.413 2.925 30 40 DFEB C/N=C(\NCCOc1ccccc1)N[C@H]1CC[C@H](SC)C1 72778352 LZLMWYILSNXJAB-ZFWWWQNUSA-N 307.463 2.515 30 40 DFEB CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(C#N)cc1 84736309 SFILAWFLWSQWAJ-FUHWJXTLSA-N 311.429 2.685 30 40 DFEB C[C@@H](CNS(=O)(=O)Cc1cccc(C#N)c1)c1ccsc1 74979406 UVKXDRUCYNRUJE-LBPRGKRZSA-N 320.439 2.843 30 40 DFEB CCCCCCCN(CCCCCCC)C(CO)(CO)CO 97941822 NUXAVGDXQUTYCB-UHFFFAOYSA-N 317.514 2.945 30 40 DFEB COc1cccc(C#CCOC(=O)/C=C/c2c(C)nn(C)c2C)c1 75146087 JSAKREBQMYTGBC-ZHACJKMWSA-N 324.380 2.654 30 40 DFEB N#Cc1ccc(S(=O)(=O)CCSc2ccncc2)cc1 95430755 FGYUEXRQNCCEPJ-UHFFFAOYSA-N 304.396 2.519 30 40 DFEB C=CCNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1 3469802 SISDMJXPSKZABB-UHFFFAOYSA-N 320.443 2.984 30 40 DFEB CC/C(=N/N1CCN(c2ccccn2)CC1)c1ccc(O)cc1 6493180 CGXJXJOGGPVYRM-JZJYNLBNSA-N 310.401 2.724 30 40 DFEB N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCC(N)=O 12250955 LZOWWOULPRTAIZ-UHFFFAOYSA-N 303.774 2.851 30 40 DFEB CCOc1cccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)c1 58281010 TZCJDOBVESDXMS-HNNXBMFYSA-N 324.384 2.893 30 40 DFEB N#Cc1cnc(SCCCc2nc3ccccc3o2)nc1N 58282304 ZGWKHFSYQYWABU-UHFFFAOYSA-N 311.370 2.797 30 40 DFEB COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1CC#N 2410633 IPFRZPYAANSJFD-KBAYOESNSA-N 300.402 2.887 30 40 DFEB O=C(C[C@H]1S/C(=N\C2CCCC2)NC1=O)Nc1ccccc1 7850512 TUIULOAFGSSSLV-CYBMUJFWSA-N 317.414 2.545 30 40 DFEB COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1 7890446 ZMESHUHSVJDNKX-LICLKQGHSA-N 300.314 2.848 30 40 DFEB Cc1c([C@@H]2CCCN2c2ccc([N+](=O)[O-])c(C#N)c2)cnn1C 97145377 HMOYQDMCGGOMOL-INIZCTEOSA-N 311.345 2.850 30 40 DFEB CC(C)Oc1ccc(C#N)cc1NC(=O)N1CCCC[C@@H]1CO 84621996 ALECYGLYDKHIDQ-CQSZACIVSA-N 317.389 2.724 30 40 DFEB C[C@@H](C[C@H](O)c1ccccc1)NC(=O)NCC#Cc1ccccc1 95412360 DEUVKOLJEUARLQ-LPHOPBHVSA-N 322.408 2.850 30 40 DFEB CC(C)(C#N)c1ccc(NC(=O)N2CCCC[C@@H]2CO)cc1 89859458 VZFVFEBUARKQLQ-OAHLLOKOSA-N 301.390 2.866 30 40 DFEB C=CCNC(=O)c1sc(=S)n2c1nc(O)c1sccc12 34860143 QNRHRQHLZGOVRZ-UHFFFAOYSA-N 323.424 2.961 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1cccc2ccccc12 189109730 BUAHDTBSACBXDU-CYBMUJFWSA-N 309.369 2.786 30 40 DFEB N#Cc1ccnc(SCCS(=O)(=O)c2ccc(F)cc2)c1 192663165 QVFJVGUDVBAUNK-UHFFFAOYSA-N 322.386 2.658 30 40 DFEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CC1=CCCCC1 96041351 SKJMNVRISJANJT-BQFCYCMXSA-N 305.418 2.838 30 40 DFEB CCC[C@H](C#N)NC(=O)Cc1ccc(OC(F)(F)F)cc1 69438420 HUUHIEUKEAGBJX-LLVKDONJSA-N 300.280 2.936 30 40 DFEB CCc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 5270127 OEQKANAULAXXFO-UHFFFAOYSA-N 323.396 2.997 30 40 DFEB Cc1ccc(N2C(=O)C[C@H](Nc3cccc(C#N)c3)C2=O)c(C)c1 6831545 GJQGSTXQZUEAOB-INIZCTEOSA-N 319.364 2.919 30 40 DFEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(OC(C)C)cc2)C(=O)O1 44013270 IQCGZCHTXXVORT-RCMYXZNBSA-N 314.337 2.702 30 40 DFEB N#Cc1cccnc1N1CCN(Cc2ccc(Cl)s2)CC1 12682871 DGLVETVIPNGCQV-UHFFFAOYSA-N 318.833 2.990 30 40 DFEB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(C#N)cc1 3315622 MPXXBVBFJYDTRL-ZDUSSCGKSA-N 320.348 2.693 30 40 DFEB C[C@]1(c2ccsc2)NC(=O)N(Cc2ccccc2C#N)C1=O 58181915 ISHJWHOFZYIYMA-MRXNPFEDSA-N 311.366 2.587 30 40 DFEB N#Cc1cccc(CNC[C@@H](c2ccccc2)N2CCOCC2)c1 44861969 ZZRYQXAHCHXMAX-FQEVSTJZSA-N 321.424 2.721 30 40 DFEB Cc1ccc[n+](CC(=O)N2CCC(Cc3ccccc3)CC2)c1 10277006 NARILKKKUQSZQZ-UHFFFAOYSA-N 309.433 2.764 30 40 DFEB C=CCN(Cc1ccc(C#N)cc1)C(=O)c1c(C)cc(C)[nH]c1=O 71795876 WTJKZZSDSZTUSJ-UHFFFAOYSA-N 321.380 2.692 30 40 DFEB COc1ccc([C@@H](C)NC(=O)c2cc(C#N)cn2C)cc1F 75106919 WFQWURHDETYYKV-SNVBAGLBSA-N 301.321 2.535 30 40 DFEB COc1ccccc1[C@@H](O)CNc1ccc([N+](=O)[O-])cc1C#N 42109615 OIXGDUGHOMQIHY-HNNXBMFYSA-N 313.313 2.621 30 40 DFEB Cc1ccc(OCCCN2C(=O)/C(=N\O)c3ccccc32)cc1 39853897 GJWWMRDHHLEGEP-ZPHPHTNESA-N 310.353 2.989 30 40 DFEB COc1cccc(C#N)c1OS(=O)(=O)c1ccc(C)cc1 216783037 UXMNERKWHFUDAV-UHFFFAOYSA-N 303.339 2.643 30 40 DFEB COC(=O)[C@H](N[C@@H]1CC(C)(C)OC1(C)C)c1cccc(C#N)c1 132567049 JWUXAVWIFBYURY-HUUCEWRRSA-N 316.401 2.708 30 40 DFEB CCN(C(=O)C#Cc1ccc2c(c1)OCO2)[C@@H](C)c1cccnc1 96475011 JEBPWMMWZKMKNR-AWEZNQCLSA-N 322.364 2.772 30 40 DFEB C=C(C)CN1CCC(N[C@@H](C)CC(=O)N2CCCCCC2)CC1 95422056 YFMJGBWYDPPDLL-KRWDZBQOSA-N 321.509 2.798 30 40 DFEB Cc1c(C#N)cccc1NC(=O)NC1CCC(C(=O)O)CC1 263081808 RHZLHCPHCVJWHE-UHFFFAOYSA-N 301.346 2.632 30 40 DFEB O=C1CSC(=S)N1/N=C/c1cc(Cl)cc(Cl)c1O 1711091 OQQGCUKLWVHEBC-QLKAYGNNSA-N 321.210 2.893 30 40 DFEB Cc1nnc(SCC#CCSc2nnc(C)s2)s1 6219057 ANEQBTXKSLKXHJ-UHFFFAOYSA-N 314.486 2.894 30 40 DFEB N#Cc1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 2633560 MZHRSLUYDAKVSV-UHFFFAOYSA-N 300.745 2.907 30 40 DFEB CCC[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@]1(C)O[C@@H]2CCC 102713411 WTSGIVCMTKMCOB-CQJJVWNLSA-N 300.362 2.869 30 40 DFEB Cc1cc(C)c(/C=N/NS(=O)(=O)c2ccccc2)c(C)c1 1617219 PGXZDRRNQRSPFM-GZTJUZNOSA-N 302.399 2.924 30 40 DFEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(F)cc1 20637363 IESQYNQWYCWZTA-IUODEOHRSA-N 306.300 2.857 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCC[C@@H](C(=O)NC2CC2)C1 69621138 KKUCSVUUMIJFPC-LLVKDONJSA-N 303.793 2.707 30 40 DFEB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1ccccc1C#N 65593257 LIOVZWFPGCJYLM-GUYCJALGSA-N 305.381 2.926 30 40 DFEB N#C[C@H]1COCCN1C(=O)c1cc2c(s1)CCCCCC2 96427002 JFJAGQBQXHSUHF-ZDUSSCGKSA-N 304.415 2.772 30 40 DFEB N#Cc1cccc(S[C@@H]2CCN(CC(F)(F)F)C2=O)c1 95965516 DKFHDGVNJOZHIB-LLVKDONJSA-N 300.305 2.814 30 40 DFEB C=CCc1cc(/C=N/n2c(CC)n[nH]c2=S)cc(OC)c1O 60799271 BJCDGMJLQTZRAH-CXUHLZMHSA-N 318.402 2.828 30 40 DFEB C=CCSc1ccccc1C(=O)N1CCC(C(=O)OC)CC1 219813565 PDNLCHCZTXIXMA-UHFFFAOYSA-N 319.426 2.990 30 40 DFEB N#Cc1c([C@@H]2CCOC2)cc(-c2cc3ccccn3c2)nc1N 71759802 KIHOZFGJAWOOKL-GFCCVEGCSA-N 304.353 2.959 30 40 DFEB C[C@H]1CC[C@H](CO)CN1Cc1ccc(C#N)cc1Br 96496432 IVZCBADXBDQNET-AAEUAGOBSA-N 323.234 2.914 30 40 DFEB COc1cc(OC)c([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1OC 95096113 HVUBWICOUQPBMU-SDBXPKJASA-N 322.279 2.731 30 40 DFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1Cl 253561269 BYAQIAYXGUDUJZ-KOJSNOSUSA-N 314.772 2.871 30 40 DFEB CC1(C)OB(c2ccc3c(c2)[C@H]2CCC[S@@]2(=O)=N3)OC1(C)C 1503350592 ALQMZFGXDIZJJD-PEBXRYMYSA-N 319.235 2.934 30 40 DFEB N#Cc1ccc(C(=O)N2CCc3nc4ncccc4cc3C2)cc1 1890027282 SNVOJIYBSLTDOJ-UHFFFAOYSA-N 314.348 2.700 30 40 DFEB CCCc1ccc(C(=O)[C@H](C#N)C(=O)Nc2ccccn2)cc1 103332638 GOHPWIOORCDPBF-HNNXBMFYSA-N 307.353 2.995 30 40 DFEB O=C(NCC#Cc1ccccc1)N1CCC[C@H]1c1ccncc1 45430874 KTGCVGWAWGJORN-SFHVURJKSA-N 305.381 2.980 30 40 DFEB N#Cc1ccc(NCc2ccnc(OCC(F)(F)F)c2)nc1 48367548 LJEJNPDBYNJPMI-UHFFFAOYSA-N 308.263 2.901 30 40 DFEB N#Cc1ccc(S(=O)(=O)NCCCOC2CCCCC2)cc1 14189010 NJBRXZNVCHDSBH-UHFFFAOYSA-N 322.430 2.576 30 40 DFEB Cc1nnc([C@H](C)N2CCCN(c3ccccc3C#N)CC2)o1 71819447 SOAQVFDQWTUVRS-ZDUSSCGKSA-N 311.389 2.523 30 40 DFEB O/C(Cc1cccnc1)=N\c1nc(Cc2cccc(F)c2)n[nH]1 97080797 DVTKGXWATJCZCN-UHFFFAOYSA-N 311.320 2.760 30 40 DFEB C[C@@H](NC[C@@H]1CCCN(c2ncccn2)C1)c1cccc(C#N)c1 97034833 FZIWSUFFXOKLIY-WBVHZDCISA-N 321.428 2.915 30 40 DFEB Cc1cccc(C)c1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 409411546 IXVCTHCXPRIJQF-UHFFFAOYSA-N 309.369 2.592 30 40 DFEB CCCc1noc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 41122431 RQPQKUAPAJHCLC-HNNXBMFYSA-N 324.384 2.914 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N(Cc1ccccc1)C1CC1 12999309 UALCMIWSDDBXMI-UHFFFAOYSA-N 312.394 2.912 30 40 DFEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1F)Nc1nonc1N2 20718871 KJCQRXHFHKZLEY-ZDUSSCGKSA-N 318.283 2.934 30 40 DFEB C=CCSc1nnc(NC(=O)COc2ccccc2)s1 2639435 MRFNWPVOEQBCKG-UHFFFAOYSA-N 307.400 2.834 30 40 DFEB CN(C)/C=N/n1cnc2scc(-c3ccc(F)cc3)c2c1=O 3169258 SLHALYNUGGSMGK-GIJQJNRQSA-N 316.361 2.617 30 40 DFEB CCOCCCNc1oc(COc2ccccc2)nc1C#N 1805378 YETZOXKOEGPXEU-UHFFFAOYSA-N 301.346 2.964 30 40 DFEB C=C(C)CN(CC)C(=O)CNc1cc(C(=O)N(C)C)ccc1C 69324917 SDSLYJIFOQDFOT-UHFFFAOYSA-N 317.433 2.533 30 40 DFEB N#Cc1ccc(OC[C@@H](O)CN2CC[C@H](c3ccccc3)C2)cc1 69519901 GFSBHAKNBLJFIT-OALUTQOASA-N 322.408 2.787 30 40 DFEB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N 7221920 DNBBVUURTGSGDR-GFCCVEGCSA-N 323.352 2.769 30 40 DFEB Cn1cc(C#N)c(NC(=O)c2ccnc(SC(C)(C)C)c2)n1 97049416 OYXNQYLYJBXNRA-UHFFFAOYSA-N 315.402 2.830 30 40 DFEB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2nn(C)cc2C#N)cc1 123411674 HXJGQKDQUXRJJZ-LLVKDONJSA-N 318.402 2.606 30 40 DFEB Cc1cc(C)c(OC(C)(C)C(=O)NO)c(Br)c1 226290830 NTAMTJWUCQBVHB-UHFFFAOYSA-N 302.168 2.729 30 40 DFEB CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1 118708 ITHQIFAGCVCJTC-UHFFFAOYSA-N 305.424 2.862 30 40 DFEB C[C@@H]1CN(c2oc(-c3ccc(F)cc3)nc2C#N)C[C@@H](C)O1 38098 SKXWAJUKZQNPOE-GHMZBOCLSA-N 301.321 2.966 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NN1[C@@H](C)CCC[C@@H]1C 102371618 AIRAOAWSVDDCEK-IHRRRGAJSA-N 301.390 2.620 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N1CCCc2cccc(F)c21 32906751 PIPHVDCINOZUEV-UHFFFAOYSA-N 316.357 2.839 30 40 DFEB CS(=O)(=O)[C@@H]1CCC[C@H](Nc2c(Cl)cccc2C#N)C1 78301165 IBTMXSHWNWACCD-NWDGAFQWSA-N 312.822 2.979 30 40 DFEB N#Cc1ccccc1CN1CCC(C(=O)NCc2ccco2)CC1 58293344 KEHDRGTWVSBTOP-UHFFFAOYSA-N 323.396 2.680 30 40 DFEB C=CCNC(=O)CN(C)CCCc1cc(-c2ccccc2)no1 58403623 ORNUIYOMCAIYSZ-UHFFFAOYSA-N 313.401 2.508 30 40 DFEB Cc1ccc(C(=O)Nc2cccc(/C=N/N3CCOCC3)c2)cc1 3576240 AFKKAUQWDDQYEF-XSFVSMFZSA-N 323.396 2.913 30 40 DFEB O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCC(O)CC1 3901503 FPDBSDNGFNDSSK-UHFFFAOYSA-N 305.377 2.683 30 40 DFEB in-vitro C#CCOc1ccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)cc1 96421950 PKOOIRDTVHJAEB-XHSDSOJGSA-N 314.385 2.634 30 40 DFEB C#CCOc1ccc(C(=O)N[C@@H](C)CC[C@@H]2CCCO2)cc1 95401297 PKONRZJOIWZVGD-HOCLYGCPSA-N 301.386 2.776 30 40 DFEB CC(C)(C)CN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1O 95979520 ZDZYVVRSHCGBSY-UHFFFAOYSA-N 305.334 2.702 30 40 DFEB C[C@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1cccc(C#N)c1 89905155 RQEOPURDKFONIP-ZDUSSCGKSA-N 318.332 2.516 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCCCC3)cc2)C1=O 409125143 JEROURFBKTXNMQ-DTQAZKPQSA-N 311.385 2.756 30 40 DFEB N#Cc1cccc(OCCNc2ccc(C(N)=O)c(Cl)c2)c1 96427422 HDBTYBYWGOVLSR-UHFFFAOYSA-N 315.760 2.801 30 40 DFEB C=CC[C@H](CC)NC(=O)N[C@H](c1cnn(C)c1)C(F)(F)F 281900273 IANKKVNEMNUHME-WDEREUQCSA-N 304.316 2.677 30 40 DFEB COc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 6411080 SGGIQLZOSWOTAA-VCHYOVAHSA-N 318.340 2.961 30 40 DFEB COc1ccc(OCCSCC(=O)N(C)C(C)(C)C#N)cc1 50249867 NCALCIKSECJCGH-UHFFFAOYSA-N 322.430 2.568 30 40 DFEB O=C(C#Cc1ccccc1)N(C[C@@H]1CCCO1)[C@H]1CCSC1 81685043 HOBLPMLIKMICBJ-IRXDYDNUSA-N 315.438 2.551 30 40 DFEB Cc1ccc(NC(=O)C(=NO)C(=O)Nc2ccc(C)cc2)cc1 1410197 NJIVKMWYODSMKA-UHFFFAOYSA-N 311.341 2.711 30 40 DFEB C[C@]1(c2ccsc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 58201710 XFOPEZIVYOYVFL-MRXNPFEDSA-N 311.366 2.587 30 40 DFEB C=CCn1c(N)c(C(=O)NCCCC)c2nc3ccccc3nc21 2336137 LALMLABMVXQIET-UHFFFAOYSA-N 323.400 2.883 30 40 DFEB N#Cc1cccnc1NC[C@H]1CCN(CCc2cccs2)C1 65512461 AABKWOFDJGKLMX-CQSZACIVSA-N 312.442 2.991 30 40 DFEB CN(C)C(=NCc1cccc(NC(=O)c2ccco2)c1)N(C)C 97001256 BRGHJLXUAKYQTR-UHFFFAOYSA-N 314.389 2.511 30 40 DFEB COc1ccc(/C(C)=C/C(=O)N[C@]2(C#N)CCSC2)cc1 79018240 AGKKWMNLANNMFP-YHVDPYDOSA-N 302.399 2.614 30 40 DFEB CCOC(=O)N(C)c1ccc(NC(=O)C2(C#N)CCC2)cc1 71914341 FZJQLVPEXUDEJD-UHFFFAOYSA-N 301.346 2.912 30 40 DFEB C[C@@H](NC(=O)c1cccc(-n2cncn2)c1)c1cccc(C#N)c1 72304548 MQUURNJBNUQNHE-CYBMUJFWSA-N 317.352 2.630 30 40 DFEB COc1ccc([C@H](C)NC(=O)c2cc(C#N)cn2C)cc1F 75106918 WFQWURHDETYYKV-JTQLQIEISA-N 301.321 2.535 30 40 DFEB C[C@H]1CCSCCN1C(=O)NCc1cc(C#N)ccc1F 189337750 FJMUJVDCDHJOPP-NSHDSACASA-N 307.394 2.734 30 40 DFEB Cc1cccnc1OCC1CCN(c2cccc(C#N)n2)CC1 1888844432 CKFIMPXLYCRJDI-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB N#Cc1cnc(N2CC(COc3cccnc3)C2)c(Cl)c1 2298183857 YIJZSYKAEYVPCF-UHFFFAOYSA-N 300.749 2.517 30 40 DFEB COc1ccc2cc(C(N)=O)/c(=N/c3ccc(C#N)cc3)oc2c1 191902 GUAOINFLOXNYCG-UZYVYHOESA-N 319.320 2.644 30 40 DFEB C[C@H](C(=O)O)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3209662 XAFFTECDEYKDQJ-LBPRGKRZSA-N 322.364 2.591 30 40 DFEB N#Cc1c(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)sc2c1CCCC2 4177504 CNOGNNMMBHLQPU-OWLDWWDNSA-N 324.405 2.810 30 40 DFEB COCc1ccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)cc1 41509606 TWMFNLGUEZKKQV-HNNXBMFYSA-N 324.384 2.641 30 40 DFEB COc1cccc(CNc2c(C#N)c(C(F)(F)F)nn2C)c1 3052739 BJJVFWQFTFTIRF-UHFFFAOYSA-N 310.279 2.931 30 40 DFEB CC(C)CCNC(=O)CO/N=C/c1ccc(OC(F)F)cc1 12619886 HQPMIOPQDVIFRF-DJKKODMXSA-N 314.332 2.801 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccsc1 18196015 RIJABTRLKXSNDF-CYBMUJFWSA-N 300.387 2.998 30 40 DFEB C=CCN1CCN(C(=O)[C@@H](C)Oc2cc(C)ccc2Cl)CC1 13324096 PVOFPUWVTGTSSN-CQSZACIVSA-N 322.836 2.746 30 40 DFEB CSc1nc(C)c(CCC(=O)N(CCC#N)C(C)C)c(C)n1 69452020 HBFYPMBRIWIPMP-UHFFFAOYSA-N 320.462 2.899 30 40 DFEB COc1ccc(CN/N=C(\C)c2ccc(O)cc2)cc1OC 216055613 PLENICPWQMYSEP-XDHOZWIPSA-N 300.358 2.923 30 40 DFEB Cc1ccccc1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 79310021 LAVUCHSNUQBXBI-SFHVURJKSA-N 319.408 2.845 30 40 DFEB COc1ccc2c(c1)OC/C(=C\c1ccc([N+](=O)[O-])o1)C2=O 5082307 FEXKEGBPFNUTKI-RMKNXTFCSA-N 301.254 2.855 30 40 DFEB CC(C)CNC(=S)N/N=C\C=C\c1ccc(N(C)C)cc1 17314190 RCXQIKIQXKCGLW-CJCPEHGCSA-N 304.463 2.872 30 40 DFEB Cc1ccc(NC(=O)C/C(N)=N/OCc2ccc(C#N)cc2)cc1 6046949 RNIOJCJQMKANJZ-UHFFFAOYSA-N 322.368 2.684 30 40 DFEB O=C(NCc1cccnc1)C(F)(F)C(F)(F)C(F)(F)F 2897840 IXYZKAMLEHNPAI-UHFFFAOYSA-N 304.165 2.531 30 40 DFEB Cc1cccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)c1 7995055 FGAMUWYRDKCOAT-UHFFFAOYSA-N 318.380 2.896 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N[C@H]1CCCc2ccccc21 3442073 HBQLEVICZNMFFE-INIZCTEOSA-N 312.394 2.914 30 40 DFEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NCc2ccco2)n1 5642700 PCPFQNVMNWAMMB-GFCCVEGCSA-N 315.398 2.960 30 40 DFEB Cc1ncnc(OCC2CCN(c3cccnc3C#N)CC2)c1C 1565520782 OTJMQMNMCNKCSB-UHFFFAOYSA-N 323.400 2.656 30 40 DFEB C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2=C(C)C)[C@@H]1C(=O)O 225787597 ZICYFJFBRYHUNY-CLWVCHIJSA-N 317.429 2.988 30 40 DFEB Nc1nnnn1/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1 5864717 PUQIGQPZQLFMDJ-OMCISZLKSA-N 323.143 2.704 30 40 DFEB CCCCC/C(C)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 16969773 WTFVUVDDKLXJLH-SDNWHVSQSA-N 313.379 2.829 30 40 DFEB C#C[C@](C)(CC)NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 4770935 JTKLKCJLOPRQRL-GDBMZVCRSA-N 304.777 2.751 30 40 DFEB CCOC(=O)N1CCN(CC#C[C@]2(C)CCCC(C)(C)O2)CC1 19626640 DKGRGAURYRGJSG-SFHVURJKSA-N 322.449 2.502 30 40 DFEB C=C1CCC(NC(=O)c2ccc(N3CCOCC3)cc2)CC1 618256270 FWDJXKRWHQDYSE-UHFFFAOYSA-N 300.402 2.752 30 40 DFEB N#CCCN/N=C(/C1=NCc2ccccc2N1)c1ccccc1 102595879 ARRZCONLCGDPNR-HAVVHWLPSA-N 303.369 2.918 30 40 DFEB COc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)c(OC)c1 41520065 YIPRSCHOYRHLAA-LBPRGKRZSA-N 302.355 2.959 30 40 DFEB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C#N)cc1 54251286 PSMMKIKNXBDUSO-UHFFFAOYSA-N 304.346 2.664 30 40 DFEB N#CC1(NC(=O)CSc2nccn2C2CC2)CCCCC1 12539269 VUCMRPUWUMDGSZ-UHFFFAOYSA-N 304.419 2.653 30 40 DFEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccc(F)cc2)CC1 100965988 AAVITEKHCNORNJ-OKZSJMTASA-N 303.381 2.576 30 40 DFEB Cc1nnc(S)n1/N=C/c1ccc(COc2ccccc2)o1 36611522 ASLKNXLAOQDKHB-CXUHLZMHSA-N 314.370 2.929 30 40 DFEB Cc1cc[n+](CC(=O)Nc2ccc(Br)c(C)c2)cc1 6834529 DRNMJTKKEJAPOC-UHFFFAOYSA-O 320.210 2.992 30 40 DFEB COc1ccc(C(=O)/C(=C\c2ccccc2)C(=O)C(=O)O)cc1 8345964 RBIMIPVZSKINTK-RVDMUPIBSA-N 310.305 2.615 30 40 DFEB CC(C)c1ncc(Cl)c(C(=O)N(C)c2ncccc2C#N)n1 97085619 SRCJLDNUOPQHOD-UHFFFAOYSA-N 315.764 2.797 30 40 DFEB N#CCS(=O)(=O)NCc1ccccc1Sc1ccccc1 95439675 LXABNGVYVBDRAJ-UHFFFAOYSA-N 318.423 2.781 30 40 DFEB C#CCOc1ccc(NC(=O)N2CC[C@@H](OCC(C)C)C2)cc1 89840269 HSWOIRARLIDZFB-QGZVFWFLSA-N 316.401 2.977 30 40 DFEB C=CCCS(=O)(=O)Nc1ccc(OCc2ccncc2)cc1 95428138 GEWILKWCERYZHW-UHFFFAOYSA-N 318.398 2.978 30 40 DFEB C[C@H]1CCOCCN1Cc1ccc(C#N)cc1Br 97233216 BISBGIACTHLQGP-NSHDSACASA-N 309.207 2.932 30 40 DFEB CC(C)=CC(=O)/C=C(/C)[C@H]1C[C@@]23CC(=O)O[C@H]2CC[C@@]1(O)C3 1772591076 DUORWLXYJWBWIM-BEDHEDPYSA-N 304.386 2.705 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)C1(C#N)CCCC1)C2 1565553872 LZEQIYPYMMEHST-GOSISDBHSA-N 301.434 2.713 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(C(=O)O)cc1 100005550 GLCXXXSRMOJDKZ-XDJHFCHBSA-N 322.324 2.575 30 40 DFEB N#Cc1ccc(Cl)cc1N1C(=O)c2ccccc2S1(=O)=O 811697 BNWDVSHQUXLYQC-UHFFFAOYSA-N 318.741 2.561 30 40 DFEB N#Cc1ccc(NCc2ccc(OCC(F)(F)F)nc2)nc1 52103670 QOMURSXQBJKZCO-UHFFFAOYSA-N 308.263 2.901 30 40 DFEB COc1ccc(C(=O)/C=C/NC2C[C@H]3CC[C@H](C2)N3C)cc1 102004077 RBTMWDGMXBNKRG-UETGSQEOSA-N 300.402 2.606 30 40 DFEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(F)cc1 20637370 IESQYNQWYCWZTA-SWLSCSKDSA-N 306.300 2.857 30 40 DFEB COc1ccc(CCN(C)[C@@H]2/C(=N\O)[C@H]3CC[C@@H]2C3)cc1OC 100965711 DWESLDMVRSOQTP-WFMCJUGISA-N 318.417 2.807 30 40 DFEB CCc1nc(C#N)c(NC[C@H](c2ccc(OC)cc2)N(C)C)o1 27792995 QPXPBRPQGQPNNB-OAHLLOKOSA-N 314.389 2.832 30 40 DFEB COC(=O)c1ccc(C(=O)N(CCC#N)[C@@H](C)C2CC2)cc1 69596645 DMICIBLCNOMZBM-LBPRGKRZSA-N 300.358 2.628 30 40 DFEB C=C(Br)CNC(=O)Cn1c(CC)nc2ccccc21 49281044 QGMUBWBQGBSIID-UHFFFAOYSA-N 322.206 2.624 30 40 DFEB C=CCn1cnnc1SCC(=O)Nc1ccc(C)c(F)c1 8723817 TWJZDXZIRRMLJH-UHFFFAOYSA-N 306.366 2.642 30 40 DFEB CCN1C(=O)/C(=N/[C@@H](C(C)=O)c2ccccc2)SC1=S 5257450 PGOHXMBAJPIWKD-HTEPKEGRSA-N 306.412 2.595 30 40 DFEB C/N=C(/NCc1cccs1)N[C@@H]1CCN(c2ccccc2)C1 80910798 KWUYJHCVCIORPL-CQSZACIVSA-N 314.458 2.692 30 40 DFEB C#CCN(Cc1ccco1)C(=O)C[C@H]1OCCc2ccccc21 71908511 PATJSDPBTDNURA-GOSISDBHSA-N 309.365 2.946 30 40 DFEB C[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1c(F)cccc1Cl 95985944 TXXPQTCFHHIQQT-MGPLVRAMSA-N 323.799 2.938 30 40 DFEB N#Cc1cccc(OCc2cccc(C(=O)N3CCOCC3)c2)c1 79361350 GDIJENQTOZKMQZ-UHFFFAOYSA-N 322.364 2.610 30 40 DFEB COc1ccc(Cn2nnnc2S[C@@H](C)CCC#N)cc1 225439307 MYZWPILMWBWWFH-NSHDSACASA-N 303.391 2.514 30 40 DFEB N#CCCn1ccc(NC(=O)Nc2cccc(C(F)(F)F)n2)n1 191629680 CLJVJVSVOQZQER-UHFFFAOYSA-N 324.266 2.855 30 40 DFEB C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 224667181 VFFRDNQIEDJIME-UHFFFAOYSA-N 317.366 2.797 30 40 DFEB CCCCOc1ncc(I)cc1C#N 43224384 XDPNTAPLDFIMIQ-UHFFFAOYSA-N 302.115 2.737 30 40 DFEB C#CC(CC)(CC)NC(=O)[C@H]1[C@@H]2CC[C@H](C2=C(C)C)[C@@H]1C(=O)O 102352644 ZICYFJFBRYHUNY-VDERGJSUSA-N 317.429 2.988 30 40 DFEB Cc1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c1C 3474502 OLHXIKQVMBYHQN-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB COc1ccc(OC)c(N/C(N)=N/CCc2ccccc2F)c1 69528682 PTCGMXHKZBVRGE-UHFFFAOYSA-N 317.364 2.812 30 40 DFEB N#Cc1c(N2CCNCC2)nc(-c2ccccc2)c2c1CCCC2 4785625 WBODHADKZJNENR-UHFFFAOYSA-N 318.424 2.909 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 67456707 ICQYXOWBEDROJY-OLZOCXBDSA-N 314.341 2.562 30 40 DFEB C[C@@H]1CN(c2c(C#N)cnc3ccc(OC(F)F)cc23)CCO1 71939133 SHTAVWAQFZGFBP-SNVBAGLBSA-N 319.311 2.933 30 40 DFEB Cc1cc(C)n(/N=C/c2cc(C)n(C3CC3)c2C)c(=O)c1C#N 23272991 AEUYXBAAVBIBBE-KEBDBYFISA-N 308.385 2.972 30 40 DFEB C=CCN(Cc1cccc(C#N)c1)Cc1ncnn1CC(C)C 95995300 GCOXDYCTWWUHEF-UHFFFAOYSA-N 309.417 2.994 30 40 DFEB COc1ccccc1CN/N=C(\C)c1ccc2c(c1)OCCO2 20762428 BNHUMTGVCHZTEX-DEDYPNTBSA-N 312.369 2.980 30 40 DFEB Cc1cc(Br)cc2c1NC(=O)/C2=N\OC1CCC1 42750257 AARBUJMYNSRJMH-UHFFFAOYSA-N 309.163 2.983 30 40 DFEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)c1ccsc1)CC2 96217880 JJGIFJDKCAPVPX-KRWDZBQOSA-N 318.442 2.921 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)CCc1c(C)nc(SC)nc1C 56409930 HNSMTOGSODWRBI-LLVKDONJSA-N 320.462 2.756 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)nc1 14211602 RNXMYPNPISCWOO-UHFFFAOYSA-N 324.359 2.947 30 40 DFEB C=CCN(Cc1cccs1)S(=O)(=O)c1cccc(C#N)c1 32724446 NDYDFIPSFNUQPD-UHFFFAOYSA-N 318.423 2.997 30 40 DFEB CCc1cnc(OC2CCN(Cc3cccc(C#N)c3)CC2)nc1 1776008525 JPQCCFSLGLIWIG-UHFFFAOYSA-N 322.412 2.954 30 40 DFEB N#Cc1ccc(NC(=O)NCCCN2CCCC2)cc1Cl 40103384 DKMNAEUGDRQLMU-UHFFFAOYSA-N 306.797 2.819 30 40 DFEB N#Cc1ccc(OCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 40462049 IKXJLPUXPKPZAR-LBPRGKRZSA-N 312.291 2.738 30 40 DFEB N#Cc1ccccc1OCC(=O)OCCOc1ccc(F)cc1 8142085 DMVMCPHDXOFTJN-UHFFFAOYSA-N 315.300 2.698 30 40 DFEB CN(C)c1ccc(/C=N/C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 509282 XPOUNXWMUDOAIZ-AUUUKSDWSA-N 313.357 2.813 30 40 DFEB CCOc1ccc(/C=N/OCC(=O)NCCC(C)C)cc1OC 12619875 PZXXPBYKQVEFAG-YBFXNURJSA-N 322.405 2.607 30 40 DFEB COc1ccc(C(=O)OCc2cn3ccccc3c2C#N)c(O)c1 48300169 WIYFUZJHPPIFKK-UHFFFAOYSA-N 322.320 2.882 30 40 DFEB N#Cc1ccc(OCCOC(=O)c2cccnc2Cl)cc1 49536234 RNWIRUHEQAVSEX-UHFFFAOYSA-N 302.717 2.842 30 40 DFEB CCOc1ccc(C(=O)CCC(=O)N[C@](C)(C#N)C2CC2)cc1 69707356 CIRQARVFZHMERB-GOSISDBHSA-N 314.385 2.857 30 40 DFEB COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(F)cc2)cc1 5282591 DVJMADRFUULEDG-GZTJUZNOSA-N 322.361 2.537 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc2ccccc2o1 7979017 FAWHFYAZKOXRET-KRWDZBQOSA-N 314.341 2.644 30 40 DFEB C=CCNC(=O)N1CCC[C@H](c2n[nH]c(-c3ccccc3)n2)C1 96009427 SWJQIPJANYJTCR-AWEZNQCLSA-N 311.389 2.547 30 40 DFEB N#C[C@H](OC(=O)c1ccc(Br)cc1)[C@H]1CCOC1 96013298 PZLFFNITBITHDN-JQWIXIFHSA-N 310.147 2.535 30 40 DFEB N#Cc1ccc(Sc2cncc(C(N)=O)n2)cc1C(F)(F)F 96007536 OZWMSUOHFIEOMO-UHFFFAOYSA-N 324.287 2.617 30 40 DFEB Cc1cnc(CN(C)[C@@H]2CCN(Cc3ccccc3C#N)C2)o1 84258968 LCNZEQVMAWGZLY-QGZVFWFLSA-N 310.401 2.561 30 40 DFEB N#CCCSc1ccccc1NC(=O)CN1CCSC1=O 95953572 AMGVKIMDWUKFHC-UHFFFAOYSA-N 321.427 2.800 30 40 DFEB C=CCOCCCC(=O)N1C[C@@H](C)C(=O)N(C)c2ccccc21 95962125 UUXCJANKMJXRDC-CQSZACIVSA-N 316.401 2.615 30 40 DFEB N#Cc1cccc(SCC(=O)N2CCO[C@H]3CCCC[C@H]32)c1 89780774 MDYOMTKBDFAVFY-CVEARBPZSA-N 316.426 2.820 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@@H](O)[C@H]2F 118930624 SWCGYQXTFNYYSV-RMCLQANOSA-N 320.404 2.574 30 40 DFEB Cc1cccc(N(C)S(=O)(=O)c2ccc(C#N)cc2Cl)n1 137275488 ZZNMOQSYCNQNKS-UHFFFAOYSA-N 321.789 2.740 30 40 DFEB C=CCCC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC 199515307 GJEDAZUFCSWHKI-CYBMUJFWSA-N 313.394 2.758 30 40 DFEB C[C@@H](OCC1CC1)/C(O)=N/S(=O)(=O)/C=C/c1ccccc1 58326041 PVGVAUGOXMGBOO-BZYZDCJZSA-N 309.387 2.759 30 40 DFEB C=C(C)C(=O)OCCN(CP(=O)(OC)OC)C(C)(C)C 38594917 CCEUYTRZXZFEGH-UHFFFAOYSA-N 307.327 2.650 30 40 DFEB CC(C)=CC(=O)/C=C(/C)[C@@H]1C[C@@]23CC(=O)O[C@@H]2CC[C@@]1(O)C3 1772591077 DUORWLXYJWBWIM-NTRYJBQMSA-N 304.386 2.705 30 40 DFEB C#CCOc1cccc(CN(C)Cc2n[nH]c3c2CCCC3)c1 12147149 CTEBFRCINSWDJK-UHFFFAOYSA-N 309.413 2.933 30 40 DFEB C#CCN1CCCC[C@@H]1C(=O)Nc1ccc(OC(F)F)cc1 40134947 JUNRTUYJKFEPCP-CQSZACIVSA-N 308.328 2.714 30 40 DFEB C(=N/N1CCOCC1)\c1nc(-c2ccccc2)n2ccccc12 79310 WZTHLFSSDQYQEH-XMHGGMMESA-N 306.369 2.667 30 40 DFEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nc2c(s1)CCC2 29860401 KPPUFYMOLKTAFG-SNVBAGLBSA-N 313.382 2.909 30 40 DFEB COc1ccccc1N(C)CC(=O)NC1(C#N)CCCCCC1 52190163 WWQUUTISVJAXEK-UHFFFAOYSA-N 315.417 2.864 30 40 DFEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3[C@@H](O)C[C@@]21C 4991311 RDUNBMAAHIFRCA-UPQMVPBKSA-N 312.409 2.583 30 40 DFEB N#Cc1ccc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 3523617 FMOHSMTXZIWWKO-UHFFFAOYSA-N 312.281 2.912 30 40 DFEB CCc1cc[n+](CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 13056572 UGMDRYCRLBNQHX-UHFFFAOYSA-O 320.756 2.737 30 40 DFEB COCCNC(=S)N/N=C(\C)c1ccc(C(C)(C)C)cc1 5119951 SIJSYXQFPYYZKM-LDADJPATSA-N 307.463 2.819 30 40 DFEB COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OC 5257270 ZNPHTRJESGYDMM-LICLKQGHSA-N 300.314 2.848 30 40 DFEB Cc1n[nH]c2ncc(NC(=O)c3c(F)cc(C#N)cc3F)cc12 90406959 RTHWNVYLSWJLOS-UHFFFAOYSA-N 313.267 2.669 30 40 DFEB COc1ccccc1/C(N)=N/O[C@H](C)c1nc(C(C)(C)C)no1 71913931 FDQZQAQPIRUAPR-SNVBAGLBSA-N 318.377 2.774 30 40 DFEB C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H](C)Oc1ccccc1F 97011623 DBRQWXWFGWWWHR-WDEREUQCSA-N 301.321 2.611 30 40 DFEB CCn1cc(C(=O)N[C@@H](C)CC#N)c(=O)c2cc(Cl)ccc21 97113927 KGGCECADBAVCPJ-JTQLQIEISA-N 317.776 2.707 30 40 DFEB N#CCCCOc1cccc(CN2CCCC3(C2)OCCO3)c1 97139038 USCOZJVJJPSNHB-UHFFFAOYSA-N 316.401 2.708 30 40 DFEB COC(=O)CN(C(=O)c1ccc(Cl)c(C#N)c1)C1CCCC1 95462484 VIFQYBKVEZQBFR-UHFFFAOYSA-N 320.776 2.769 30 40 DFEB O=S(=O)(/N=C(\O)c1cccc2ncccc12)c1cccs1 95463411 CBULJHINUKUDDU-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB COc1cc(C#N)cc(Cl)c1OC[C@@H](O)CC(F)(F)F 189409779 KNVFDLNMZYSEMS-QMMMGPOBSA-N 309.671 2.912 30 40 DFEB CCOC(=O)N[C@@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 96412849 NKLYWUGIHCHNLZ-CQSZACIVSA-N 324.384 2.821 30 40 DFEB CS(=O)(=O)[C@H]1CCC[C@@H](Nc2c(F)cc(C#N)cc2F)C1 96419477 TXIXGRYKHYCQRM-MNOVXSKESA-N 314.357 2.604 30 40 DFEB C=CCNC(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1 69738790 FNABXLRJNSYJPU-UHFFFAOYSA-N 311.267 2.594 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(C(=O)O)c1 100005548 CAPPTUWDNDBPSY-XDJHFCHBSA-N 322.324 2.575 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](C(F)(F)F)C1 23994295 IJGCBLJYMWFNLK-LLVKDONJSA-N 318.320 2.521 30 40 DFEB CCN(CCC#N)Cn1nc(-c2ccc(OC)cc2)[nH]c1=S 48290275 OEAQCRGIZMJUAR-UHFFFAOYSA-N 317.418 2.809 30 40 DFEB COCCn1c(Cc2ccccc2)nnc1S[C@H](C)C#N 8230474 RUGCHJIXVVRGMG-GFCCVEGCSA-N 302.403 2.519 30 40 DFEB Cc1cccc(N2CCN(CCCSCC#N)[C@H](C)C2)n1 74990993 PNHXYBTWFMLICC-OAHLLOKOSA-N 304.463 2.547 30 40 DFEB CSc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409408537 RCZYRHYPJNPADD-NZBPQXDJSA-N 312.394 2.550 30 40 DFEB C=CCN1CCCN(C(=O)c2ccccc2Br)CC1 72252677 KQCIWQHESBIOQK-UHFFFAOYSA-N 323.234 2.783 30 40 DFEB CC(C)CCO[C@@H](C)/C(O)=N/S(=O)(=O)c1cccs1 78442026 ROHIYVLVVQYAKG-JTQLQIEISA-N 305.421 2.845 30 40 DFEB N#Cc1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1 202489 FPTIQKWYQQLXET-SXGWCWSVSA-N 321.311 2.790 30 40 DFEB Cc1ccc2c(=O)c(/C=N/c3cc(=O)[nH]c(=S)[nH]3)coc2c1 100992034 ZDVSKYCWDLAMOY-OMCISZLKSA-N 313.338 2.598 30 40 DFEB C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2C)CC1 20352633 VZDOFIQZSCCPIR-AWEZNQCLSA-N 322.836 2.746 30 40 DFEB N#Cc1cnn2c(O)cc(CSc3ccc(F)cc3F)nc12 47222179 PIGAWMVPCMRTAY-UHFFFAOYSA-N 318.308 2.877 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccccn1 18195604 AXOLGWZPMIIUES-CYBMUJFWSA-N 310.357 2.711 30 40 DFEB Cc1cccc(CN(c2cccc(C#N)c2)S(C)(=O)=O)c1 24037461 ICTQZEGPUDDDLU-UHFFFAOYSA-N 300.383 2.833 30 40 DFEB C[C@H]1CC[C@@H](/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)O1 97080779 VQRGTFZJJSQSSY-CABZTGNLSA-N 304.325 2.690 30 40 DFEB CN(C(=O)c1cccs1)c1ccccc1C(=O)OCC#N 11490902 JXCJMXBEJKVQAC-UHFFFAOYSA-N 300.339 2.705 30 40 DFEB COCc1cc(C)nc(NN=Cc2ccccc2OC)c1C#N 408729928 KZZYRDOHJNLKNG-UHFFFAOYSA-N 310.357 2.863 30 40 DFEB CN(C)c1ccc(/C=N/OCC(=O)Nc2ccccc2C#N)cc1 3433934 SYGKLOQDPMMXOK-UDWIEESQSA-N 322.368 2.613 30 40 DFEB Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1 8334730 IMWDJGGIDCXUBB-UHFFFAOYSA-N 308.388 2.659 30 40 DFEB C#CCN(CC(F)(F)F)C(=O)c1ccc(-n2cccc2)nc1 96460680 PLNWDOBMKWGPDA-UHFFFAOYSA-N 307.275 2.510 30 40 DFEB N#Cc1nnc2ccccc2c1N1CCc2c(ncn2C2CC2)C1 95400227 DJQQEMBLAZGAQV-UHFFFAOYSA-N 316.368 2.596 30 40 DFEB N#Cc1ccc(F)cc1Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 95965673 KZRKDTCJAODTON-UHFFFAOYSA-N 313.244 2.562 30 40 DFEB CCc1nn(Cc2ccc(OC)c(C)c2)c(=O)c(C#N)c1CC 521394515 JOISWHIWMFUMNM-UHFFFAOYSA-N 311.385 2.605 30 40 DFEB C[Si](C)(C)C1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1=O 195819430 PLRYSSFLBUXGTR-OCCSQVGLSA-N 313.429 2.569 30 40 DFEB N/C(=N\Cc1ccccc1Cl)Nc1ccc([N+](=O)[O-])cn1 225233661 YCQAEWWVOYMLEG-UHFFFAOYSA-N 305.725 2.570 30 40 DFEB N#CCCN(C(=O)[C@@H]1CCCO1)C12CC3CC(CC(C3)C1)C2 133739245 RGCIOKIOPVDKNG-KUNBBXKYSA-N 302.418 2.876 30 40 DFEB CN(C)C1CCN(c2ccc(C#N)c(Br)c2)CC1 95081081 KIPHHBDWAYESFX-UHFFFAOYSA-N 308.223 2.851 30 40 DFEB CC(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H](C)c1ccc(C#N)cc1 96455017 QUQSXOBMTQAGEC-XKQJLSEDSA-N 315.417 2.980 30 40 DFEB CN(Cc1cc(Br)cn1C)C[C@@H](C#N)CCC#N 89755055 SEJLLZBJCCVOJK-LLVKDONJSA-N 309.211 2.663 30 40 DFEB CN(C(=O)CN1CCc2ccccc2C1)C1(C#N)CCCCC1 35270967 JNPFTKQDGXBBDO-UHFFFAOYSA-N 311.429 2.730 30 40 DFEB C=CCN1CCCC12CCN(C(=O)c1ccc(CC)nc1)CC2 1565555863 HXDFIQROHYWYFN-UHFFFAOYSA-N 313.445 2.901 30 40 DFEB C=CCN[C@@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O 2703196 LSWNMIVIKXMGJI-JTQLQIEISA-N 317.172 2.551 30 40 DFEB COc1cc(C(=O)N[C@](C)(C#N)C2CC2)ccc1OC(F)F 32736006 HPAJYNNNRSLUFN-OAHLLOKOSA-N 310.300 2.719 30 40 DFEB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)NC(C)(C)C#N 97046921 YWGKDASXPUNJAX-QMMMGPOBSA-N 316.327 2.584 30 40 DFEB CCCc1cc(=O)[nH]c(/N=C(/N)Nc2cccc(Cl)c2C)n1 20503601 RSCYYSLCXOUCHC-UHFFFAOYSA-N 319.796 2.743 30 40 DFEB N#CCN(C(=O)COc1cccc([N+](=O)[O-])c1)c1ccccc1 25394125 GYRJXNSGOLKPNB-UHFFFAOYSA-N 311.297 2.530 30 40 DFEB CCOC(=O)[C@@H]1S/C(=N/c2ccc(OC)c(OC)c2)N=C1C 104284495 HPVMYCFHJLKQJK-BVFVFODLSA-N 322.386 2.831 30 40 DFEB C=CCNC(=O)N(C)Cc1cnn(-c2cccc(Cl)c2)c1 58247825 SDGVFJQSUQGHBN-UHFFFAOYSA-N 304.781 2.853 30 40 DFEB C=CCOc1ccc([C@H]2NC(N)=Nc3nc4ccccc4n32)cc1 8704602 YLLWMGWHCTYUEZ-INIZCTEOSA-N 319.368 2.697 30 40 DFEB C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O 6653646 ICIXLOJXOVOBHD-UHFFFAOYSA-N 324.311 2.860 30 40 DFEB O=C1/C(=N/O)c2ccccc2N1CCOc1ccccc1Cl 96817300 PWRMFFNKZFPUMO-OBGWFSINSA-N 316.744 2.944 30 40 DFEB C=CCOc1ccc(CN(C)C(=O)c2cc(C#N)cn2C)cc1 97013095 XPMKRIOGCMDTIC-UHFFFAOYSA-N 309.369 2.734 30 40 DFEB Cc1cc(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)c1 409407550 MNYWDLBISRYRKB-NXNVCVFFSA-N 308.381 2.753 30 40 DFEB CCOC(=O)C(=O)c1sc(Nc2ccccc2)c(C#N)c1N 255186941 ADBYMWNQKXCXKQ-UHFFFAOYSA-N 315.354 2.691 30 40 DFEB Cc1nsc(NCc2nnc(C3CC3)n2C2CC2)c1C#N 289782759 XDMRLSRCUZQBNW-UHFFFAOYSA-N 300.391 2.739 30 40 DFEB CS(=O)(=O)O/N=c1/cc(-c2ccccc2)oc2ccccc12 2046707 BZZZSXLUUHIIHD-VKAVYKQESA-N 315.350 2.892 30 40 DFEB Cc1cc(=O)[nH]c(/N=C(\N)N(c2ccccc2)c2ccccc2)n1 17054914 JFTPSYTXJOFHFE-UHFFFAOYSA-N 319.368 2.863 30 40 DFEB CCOc1ccc(/C=N/N=C(\N)c2ccccn2)cc1OCC 6351519 YVHXCZXNWPMFGT-UDWIEESQSA-N 312.373 2.618 30 40 DFEB CCCC#C[C@](O)(C(=O)OC1CCN(C)CC1)C1CCCCC1 8665403 FJMAJRUJYYJVLU-LJQANCHMSA-N 321.461 2.739 30 40 DFEB C=CCN(C(=O)c1ccc2c(c1)NC(=O)CN2C)C1CCCC1 57263034 YNSBKZXTAYLLHS-UHFFFAOYSA-N 313.401 2.646 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@](C)(C#N)C(C)C)n1 10266986 PQJOQQKMPSILCG-MRXNPFEDSA-N 316.430 2.717 30 40 DFEB CN(CCCc1ccccc1)c1ncnc2c1cnn2CCC#N 97199860 AMVILNQTXJLMAA-UHFFFAOYSA-N 320.400 2.809 30 40 DFEB Cc1nnc(S)n1/N=C/c1cc(Br)cs1 36611428 SUYNOYIKCKLQLE-XCVCLJGOSA-N 303.210 2.581 30 40 DFEB C=CCSc1nnc(NS(=O)(=O)c2cccs2)s1 225661188 NAGYVLVQMAOQBM-UHFFFAOYSA-N 319.458 2.679 30 40 DFEB N#Cc1cncc(N2CCc3cccc(C(F)(F)F)c3C2)n1 528221523 SWRYCMNKTZVCCQ-UHFFFAOYSA-N 304.275 2.930 30 40 DFEB COc1cccc(C(C)=NN2CCN(c3ccccn3)CC2)c1 245242097 YXQMTKZVXVQEFA-UHFFFAOYSA-N 310.401 2.636 30 40 DFEB CCOC(=O)c1ccc(NC(=O)O/N=C/c2ccncc2)cc1 1567732 WHUGWQLCWUCLJC-WOJGMQOQSA-N 313.313 2.841 30 40 DFEB C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@H]2[C@H]3CO1 248091592 VTLYEMHGPMGUOT-OZFONEQGSA-N 306.409 2.936 30 40 DFEB biogenic N#Cc1ccnc(N2CCN(c3nsc4ccccc34)CC2)c1 1888903795 FGYJVJKHCQFTNI-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB CC1=NNC(=O)[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N 104815720 NHEDVEFKXMUOED-CHWSQXEVSA-N 320.274 2.574 30 40 DFEB C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S 1449253 JMSTVMZVXVQDAA-FLIBITNWSA-N 306.368 2.982 30 40 DFEB C=CCSCCNC(=O)c1sc2nc(C)nc(N)c2c1C 97060103 MABVNTLYJYHZIV-UHFFFAOYSA-N 322.459 2.539 30 40 DFEB C#CCN1CCC(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)CC1 57153843 JHFDFIOYXMGLRX-GOSISDBHSA-N 314.404 2.834 30 40 DFEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2ccccc2F)C1=O 58201589 BUDBZRQLRZKGJZ-GOSISDBHSA-N 323.327 2.665 30 40 DFEB Cc1ncsc1/C=C/C(=O)c1cccc(NS(C)(=O)=O)c1 78694297 AYDPOAZLVYDFFD-VOTSOKGWSA-N 322.411 2.719 30 40 DFEB COc1cc2c(cc1/C=N/OCc1ccccc1C#N)OCO2 408596137 PSYKTHDZYXXVBA-DJKKODMXSA-N 310.309 2.846 30 40 DFEB C=CC[C@H]1S/C(=N\N=C/c2ccc(OCCC)cc2)NC1=O 5010271 AVMRRVHGECEWQM-RQNDZEIBSA-N 317.414 2.973 30 40 DFEB Cc1ccc(C)c(/C=N/Nc2nc3ccccc3c(=O)n2O)c1 5443297 IUDQGBJMAKMHPJ-VCHYOVAHSA-N 308.341 2.697 30 40 DFEB Cc1ccc(N/N=C(\C#N)c2nnc3n2CCCCC3)c(C)c1 5446962 GMEMVBMSGJEFSX-HMMYKYKNSA-N 308.389 2.961 30 40 DFEB C[C@H]1CCC[C@](C#N)(NC(=O)c2cc(Br)cn2C)C1 80334950 PCSKSFZHCSZSFZ-HZMBPMFUSA-N 324.222 2.990 30 40 DFEB COC(=O)[C@H](N[C@H]1CC[C@H](SC)C1)c1cccc(C#N)c1 95409270 RJBDEJWICRXRQA-SOUVJXGZSA-N 304.415 2.646 30 40 DFEB C=CCn1c(S[C@H](C)c2nnnn2C)nc2ccccc21 188720094 HRENXAXWGRDJEU-SNVBAGLBSA-N 300.391 2.599 30 40 DFEB CCOCc1cncc2c1CCN(C(=O)c1cccc(C#N)c1)C2 96189318 XUBXEQFKYWCHBF-UHFFFAOYSA-N 321.380 2.688 30 40 DFEB COc1ccsc1S(=O)(=O)Nc1cccc(C)c1C#N 95987682 VOJCUGFWHYLSFH-UHFFFAOYSA-N 308.384 2.738 30 40 DFEB CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N 49876 VDOHHHMFBNIKOC-UHFFFAOYSA-N 316.411 2.627 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(OC(F)F)cc1 40461008 GSMWKTSCDZACNL-HNNXBMFYSA-N 311.332 2.754 30 40 DFEB Cc1ccc(NC(=O)CSc2[nH]c(C)cc(=O)c2C#N)cc1 102090369 NUSAONJUNBKRLV-UHFFFAOYSA-N 313.382 2.594 30 40 DFEB CN(C)CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 2024829 UBPFWYCQFZLKQE-UHFFFAOYSA-N 308.381 2.657 30 40 DFEB C[C@@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1C[C@H](O)C(=O)O2 4802078 ZYMOYLZUEJAWEJ-UPHDCGPKSA-N 316.397 2.561 30 40 DFEB CCCNC(=S)N/N=C\C(C)=N/Nc1ccc(Cl)cc1 104192025 CUGURAAQJLEXAZ-CQRYCMKKSA-N 311.842 2.988 30 40 DFEB N#C[C@H](C(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCC1 103259619 AGAAMNLYACXCTM-LLVKDONJSA-N 311.168 2.938 30 40 DFEB Cc1nn(CC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1N 103711404 QWQYGBHAXYIEDE-UHFFFAOYSA-N 311.176 2.945 30 40 DFEB C/C(=N/Nc1ncc(C)cc1Cl)c1c(O)cc(C)oc1=O 100920831 GOTZSYCPIOVFIK-MFOYZWKCSA-N 307.737 2.847 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccncc1 12542609 JODAIAFTBKQZMY-UHFFFAOYSA-N 306.325 2.575 30 40 DFEB COCCOc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 13721310 PEWHBQWTPNGCLV-UHFFFAOYSA-N 304.390 2.953 30 40 DFEB N#CCSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 8734693 HSZRBBAJZAXLBQ-JTQLQIEISA-N 306.416 2.801 30 40 DFEB Cc1cc(C)n([C@H]2CCCN(C(=O)Cc3ccc(C#N)cc3)C2)n1 69709473 PGZPUZMLLCTPDZ-SFHVURJKSA-N 322.412 2.778 30 40 DFEB C=CCNC(=O)CSc1ncnc2sc3c(c12)CCC3 6653639 HLFAYOAHIPGBFF-UHFFFAOYSA-N 305.428 2.574 30 40 DFEB Cc1nnc(N2C[C@@H](C)O[C@H](c3ccccc3)C2)c(C#N)c1C 71827998 BZHKXDSIMFBDMC-PXAZEXFGSA-N 308.385 2.932 30 40 DFEB N#CCCC(=O)c1cc(I)ccc1F 1772820793 KHSSVXLJXWLMPK-UHFFFAOYSA-N 303.074 2.917 30 40 DFEB Cc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(C[C@@H](C)CC1=O)N2 14164909 VZBRUYHJTOBBSD-JDNHERCYSA-N 312.348 2.994 30 40 DFEB CC(=O)O[C@@H]1/C=C(/C)CC[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C3(CC3)[C@H]12 5566244 QGABUGZBJHCGRG-KKVUQRTFSA-N 320.385 2.528 30 40 DFEB N#Cc1cccnc1N1CCC[C@@H](COc2nccs2)C1 2298182291 FSTXZYKTRSOPJQ-GFCCVEGCSA-N 300.387 2.705 30 40 DFEB COc1ccccc1[C@@H]1Nc2nonc2NC2=C1C(=O)CCC2 12389212 PBMHZGDGEPNUFP-AWEZNQCLSA-N 312.329 2.664 30 40 DFEB C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1C[C@H](O)C(=O)O2 4802079 ZYMOYLZUEJAWEJ-SCVNYCPESA-N 316.397 2.561 30 40 DFEB CCOc1ccccc1O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C 3349054 GQATXPSCABRYDK-CXAGYDPISA-N 304.390 2.907 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)N[C@@](C)(C#N)C(C)C)n1 10266985 PQJOQQKMPSILCG-INIZCTEOSA-N 316.430 2.717 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCCN2Cc2cccc(C#N)c2)n1 69596012 KFQKQJQAHRDFEJ-SFHVURJKSA-N 309.417 2.821 30 40 DFEB CC(C)c1nnc2n1CCN(Cc1cn3ccccc3c1C#N)C2 69921851 VGAWDWSHOIFEFP-UHFFFAOYSA-N 320.400 2.542 30 40 DFEB COc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1F 5198620 DTSYCPBLLNTHSC-UHFFFAOYSA-N 315.300 2.976 30 40 DFEB CCOC(=O)c1csc(N/N=C/c2ccc(OC)cc2)n1 4314305 PXNMIXIMKUJPKJ-OVCLIPMQSA-N 305.359 2.774 30 40 DFEB COc1ccccc1/C=[N+](\[O-])[C@H]1N(C)C(=S)SC1(C)C 4480512 GMTZKZUBYZDEDL-DZZSIBQASA-N 310.444 2.693 30 40 DFEB C=CCN1CCC(NC(=O)NCCc2ccc(F)cc2C)CC1 87116321 HQDNSRPYEWKOJB-UHFFFAOYSA-N 319.424 2.626 30 40 DFEB CC(C)CO[C@H]1CCN(C(=O)NCc2ccc(C#N)cc2F)C1 95965777 VOWYTFRMKFCLFU-HNNXBMFYSA-N 319.380 2.654 30 40 DFEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 31658623 ZWNHWIIWCRFOOW-DHDCSXOGSA-N 316.273 2.958 30 40 DFEB COc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218093835 HUAYICMMBVPYAJ-IKGGRYGDSA-N 313.378 2.775 30 40 DFEB CN(C(=O)C1CCN(c2ccc(C#N)nc2)CC1)c1ccccc1 97227397 ITFNCXRABGSMBV-UHFFFAOYSA-N 320.396 2.833 30 40 DFEB Cc1nn(C)c(F)c1/C=N/Nc1nc(C(F)F)cc(C2CC2)n1 252478444 AMMAVLNYRIEFIW-NGYBGAFCSA-N 324.310 2.919 30 40 DFEB CCC[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](CCC)O2 100138055 OKFIEFGVLZHEAZ-NCZKRNLISA-N 300.362 2.869 30 40 DFEB COC(=O)c1cc(C#N)c(NCc2ccc(OC)cc2)nc1C 19933838 UOSDTOAYSAKEQN-UHFFFAOYSA-N 311.341 2.669 30 40 DFEB CN1CCN(C(=O)c2cccc(C#N)c2)[C@H](c2ccccc2)C1 30029338 MUMMSKUWRHICGT-SFHVURJKSA-N 305.381 2.687 30 40 DFEB Cc1noc([C@H]2CCCN(CCOc3ccccc3C#N)C2)n1 52863736 ITSROAJLKCDHJM-HNNXBMFYSA-N 312.373 2.508 30 40 DFEB C=CCOc1ccc(/C=C2\C(=O)N(C)C(C)=C2C(=O)OC)cc1 59435428 JKGYECCYFDVICI-PTNGSMBKSA-N 313.353 2.554 30 40 DFEB N#C[C@@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)NC1CCCCC1 103503888 RLEMTBLZQFOFKN-KXKDPZRNSA-N 314.360 2.997 30 40 DFEB NC(=S)N/N=C/c1cn(Cc2ccccc2)c2ccccc12 1100191 AUASIIKQAZWDMU-VXLYETTFSA-N 308.410 2.857 30 40 DFEB N#CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25309790 UHHMREZOUJYELG-OAHLLOKOSA-N 322.364 2.759 30 40 DFEB C=CCn1cnn(CN(C)Cc2cccc([N+](=O)[O-])c2)c1=S 25491879 YTARUMXDRBFVGB-UHFFFAOYSA-N 319.390 2.598 30 40 DFEB C=CCn1c(SCC(=O)NC2CC2)nnc1C1CCCCC1 3485641 UUUNRCQAMKUHRR-UHFFFAOYSA-N 320.462 2.883 30 40 DFEB COc1ccc(-c2nc(N3CCC(C)CC3)nc(O)c2C#N)cc1 8671538 MARUODJKUDGCJJ-UHFFFAOYSA-N 324.384 2.966 30 40 DFEB C=CCN(Cc1ccc(OC)cc1)C(=O)CCCC(=O)OC 96003966 SEVWPAQPEHCPND-UHFFFAOYSA-N 305.374 2.553 30 40 DFEB C#CCN1CCC(C(=O)NC[C@H](C)Sc2ccccc2)CC1 81106955 HCTKUGZSVLDJET-HNNXBMFYSA-N 316.470 2.629 30 40 DFEB C[C@H](CNC(=O)C1(C#N)CCCC1)CN(C)C(=O)OC(C)(C)C 71894448 WHCNCBJYSQVHSY-CYBMUJFWSA-N 323.437 2.690 30 40 DFEB COc1ccc(F)cc1CSCC(=O)N[C@](C)(C#N)C1CC1 71862868 BWKXWPCXGVNHQM-MRXNPFEDSA-N 322.405 2.876 30 40 DFEB N#CC1(C(=O)NCC[S@@](=O)Cc2ccccc2)CCCCC1 71896384 UANCWDFLRIYUSO-QFIPXVFZSA-N 318.442 2.526 30 40 DFEB N#Cc1c(NC(=O)c2ccc3c(c2)CCCC3)nc2n1CCS2 72287812 NGZFVFVUDCIECN-UHFFFAOYSA-N 324.409 2.992 30 40 DFEB C=CCNC(=O)c1ccc(N[C@H]2CCO[C@@H]2c2ccccc2)nc1 84638146 ANDSMPAZQZUZSR-FUHWJXTLSA-N 323.396 2.940 30 40 DFEB C[C@H]1CN(c2cccc(Cl)c2)CCN1c1cc(C#N)ncn1 521398520 LQHYWUKVGDTLAU-LBPRGKRZSA-N 313.792 2.717 30 40 DFEB CCCc1c(N)cc(C#N)n1CC(=O)Nc1ccc(F)cc1 225860271 CQWAYFMRKOYGLI-UHFFFAOYSA-N 300.337 2.672 30 40 DFEB CN1C(=S)C(C)(C)[C@H](N2CCOCC2)/C1=N/C1CCCCC1 255187296 COMAZQBVHNASFL-QFVIEVDGSA-N 323.506 2.717 30 40 DFEB C[C@H]1CN(CCCCNc2ncc(C#N)cc2Cl)C[C@H](C)O1 267966267 UVYQGKVPWLUSPU-STQMWFEESA-N 322.840 2.908 30 40 DFEB C/C(=N\Nc1nn2cnnc2c2ccccc12)c1ccccc1O 13923894 DKSLRAZTISZLPP-YBFXNURJSA-N 318.340 2.819 30 40 DFEB N#Cc1ccc(N2CCC(NC[C@H]3C[C@H]4C=C[C@H]3C4)CC2)nc1 101542847 TZMHWFYTDUXOTA-BHYGNILZSA-N 308.429 2.724 30 40 DFEB CN1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2)CC1 7105745 ODBGDCHYBYCWET-UHFFFAOYSA-N 320.396 2.562 30 40 DFEB N#Cc1cc(N[C@H]2CCCCNC2=O)nc2ccc(Cl)cc12 69846710 NCYDHEDZGWHRHB-AWEZNQCLSA-N 314.776 2.840 30 40 DFEB N#CCNC(=O)[C@H](Oc1ccc(F)c(F)c1)c1ccccc1 71884652 FHSIIFIJVLBABM-OAHLLOKOSA-N 302.280 2.725 30 40 DFEB Cc1ccc([C@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218609225 QLRRMMWKULGTIO-IKGGRYGDSA-N 300.379 2.750 30 40 DFEB COc1ccc2c(c1)OC(C)(C)CN(c1ccnc(C#N)n1)C2 565227183 SRCUYKIPOIIWHV-UHFFFAOYSA-N 310.357 2.534 30 40 DFEB CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CC[C@H](S)C1 89221384 ZQWBMXVEMVZOQI-ZDUSSCGKSA-N 323.374 2.654 30 40 DFEB FC(F)(F)c1cccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)c1 5205870 HVNIQFZMNFPWEF-REZTVBANSA-N 322.250 2.925 30 40 DFEB COc1ccc(C[C@H](/C(N)=N/O)c2nc3ccccc3[nH]2)cc1 5988141 RBIASKMRMMONJK-CYBMUJFWSA-N 310.357 2.644 30 40 DFEB N#CCCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O 28920837 HARHXCBEOVJOAP-UHFFFAOYSA-N 302.337 2.886 30 40 DFEB CC(C)(C)n1cc(C#N)cc1NC(=O)CCOC[C@H]1CCCO1 75607147 HZMJCLXWNMRMLF-CQSZACIVSA-N 319.405 2.639 30 40 DFEB N#Cc1c(Cn2cnc3sccc3c2=O)cn2ccccc12 25182493 RMWJPUCJYHVHRP-UHFFFAOYSA-N 306.350 2.631 30 40 DFEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(OC(F)F)cc2)C(=O)O1 3326333 XFJTYXVVQLNYIB-BTKRWWFXSA-N 322.263 2.516 30 40 DFEB C#CC(CC)(CC)NC(=O)Cc1ccc(N2CCCC2=O)cc1 8771481 PRPGPHZDGNPACG-UHFFFAOYSA-N 312.413 2.664 30 40 DFEB Cc1ccc(-n2nc(C)c(/C=N/N3CCOCC3)c2Cl)cc1 6932142 MTHWXEJMDSNQAA-WOJGMQOQSA-N 318.808 2.809 30 40 DFEB CC(=O)NCc1ccc(C(=O)OCc2ccccc2C#N)cc1 19354086 ZXUMXMHDOXRCSK-UHFFFAOYSA-N 308.337 2.551 30 40 DFEB Cc1cccc(-n2c(SCC#N)nc3ccccc3c2=O)n1 5972676 AQEKTACTWYIAGM-UHFFFAOYSA-N 308.366 2.705 30 40 DFEB COC(=O)c1c(C)[nH]c(C(=O)Nc2sccc2C#N)c1C 7983130 QATHKKYKGGMNOH-UHFFFAOYSA-N 303.343 2.604 30 40 DFEB C#Cc1cccc(NCc2ccccc2OCC(=O)N(C)C)c1 97146801 LDQOYRLTBXVESD-UHFFFAOYSA-N 308.381 2.747 30 40 DFEB N#Cc1nccn1CCOc1cc(F)cc(Br)c1 188232111 IUJDZTCVGLSRLN-UHFFFAOYSA-N 310.126 2.735 30 40 DFEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21 299834 QAQBAPIQYPTZTH-LJQANCHMSA-N 307.349 2.680 30 40 DFEB N#Cc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1 6652075 HJNWQEIQJPSWHZ-UHFFFAOYSA-N 306.774 2.690 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(O)cc2)c([N+](=O)[O-])c1 103610696 GQIVASLYJABIKA-ZSOIEALJSA-N 302.246 2.655 30 40 DFEB COc1ccc(Cl)cc1/C=C/C(=O)[C@@H]1C(=O)C=C(C)OC1=O 102781568 XGQZAHUHPBXTRE-SJDLMVEWSA-N 320.728 2.577 30 40 DFEB Cc1noc([C@@H]2CCCN(CCOc3ccc(C#N)cc3)C2)n1 54677094 NYOOFMLVNJLPIX-OAHLLOKOSA-N 312.373 2.508 30 40 DFEB C/C(=N\OCC(=O)Nc1ccccc1C(=O)O)c1cccs1 12563390 JALSLBYAWNKONG-LICLKQGHSA-N 318.354 2.826 30 40 DFEB CCOC(=O)c1sc(N/N=C\c2ccccc2O)nc1C 59482999 ATCLBIWNPGMWSG-NVNXTCNLSA-N 305.359 2.780 30 40 DFEB Cc1ccc(N/C(N)=N/C[C@@](C)(O)c2ccsc2)cc1C 97012279 QWJSQWLRHKJJOK-MRXNPFEDSA-N 303.431 2.999 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)[C@H]1CCCO1 27894487 ZVOPYGIVOAONQT-BXUZGUMPSA-N 313.357 2.548 30 40 DFEB O=C(NCC#Cc1ccccc1)c1ccccc1-n1cccn1 45061656 HWBBANNGCMQYAG-UHFFFAOYSA-N 301.349 2.654 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C)C1 4889406 AIMQYEDWNJBUHT-CHWSQXEVSA-N 324.384 2.646 30 40 DFEB CN(/N=C/c1ccc(C#N)cc1)C(=S)NCc1ccccc1 7782699 WWACTDILFOBQAB-DEDYPNTBSA-N 308.410 2.899 30 40 DFEB CS(=O)(=O)/N=C(\O)COc1ccccc1Cc1ccccc1 69538497 DYDCSIJBYXCQCX-UHFFFAOYSA-N 319.382 2.572 30 40 DFEB N#C[C@@H](NC(=O)c1cnc2ccccc2n1)c1ccc(F)cc1 9460448 MFHPVCFPVQPWTC-OAHLLOKOSA-N 306.300 2.764 30 40 DFEB C=CCCC(=O)Nc1ccc(C(=O)NC2CCOCC2)cc1 84813776 HPLJEFHWTCMQBZ-UHFFFAOYSA-N 302.374 2.500 30 40 DFEB N#C[C@H](Sc1nnnn1C1CCOCC1)C1CCCCC1 79358910 SGCAVWHZXZNMDV-ZDUSSCGKSA-N 307.423 2.589 30 40 DFEB C=CCN[C@H](C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 130703372 XCNCTRSOGBECIS-CQSZACIVSA-N 308.447 2.698 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](C=O)[C@@H]2c2cccc(F)c2)cc1 225668941 JABDGURWDUUWSY-IKGGRYGDSA-N 318.369 2.889 30 40 DFEB N#Cc1ccc2ncc(CN3CCc4ccc(F)cc4C3)n2c1 93383746 ZPPDIIXUUNKDQM-UHFFFAOYSA-N 306.344 2.903 30 40 DFEB N/C(=N/CCCSc1ccc(F)cc1)NCC(F)(F)F 72270940 YYVBLTNKFDNGNS-UHFFFAOYSA-N 309.332 2.775 30 40 DFEB COC(=O)c1sc(NC(=O)Cc2cccs2)c(C#N)c1C 13327759 CTTURBJMSBIURZ-UHFFFAOYSA-N 320.395 2.958 30 40 DFEB N#Cc1ccc(N2CCC(COc3cc(C#N)ccn3)CC2)nc1 1888913873 DGMKSCMBXMYFLX-UHFFFAOYSA-N 319.368 2.515 30 40 DFEB CCN(CC)C(=O)c1sc(NC(=O)C2CC2)c(C#N)c1C 2741978 BYEWXMUCRPWPBA-UHFFFAOYSA-N 305.403 2.759 30 40 DFEB C#CC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)OCC(=C)Cl)[C@@H]2C=C[C@H]1C2 4837653 FPSHTZYXFHJOHF-ZOBORPQBSA-N 322.788 2.675 30 40 DFEB O=[N+]([O-])c1ccc([S@@](=O)/N=C\c2ccccc2)c([N+](=O)[O-])c1 104194245 GVYBPVTVGBJHCR-GUIXVQPWSA-N 319.298 2.645 30 40 DFEB C#Cc1cccc(N(Cc2ccncc2)C(=O)[C@@H]2CCCO2)c1 171633933 RPJXULQACXMDNL-SFHVURJKSA-N 306.365 2.775 30 40 DFEB COc1ccc(-c2nc3ccccc3n2OC(=O)N(C)C)cc1 1396579 SUKAYUHLTULKCS-UHFFFAOYSA-N 311.341 2.822 30 40 DFEB COC(=O)c1cccc2c1CCCN2C(=O)c1cccc(C#N)c1 25191237 WYZFUUINBMOSQC-UHFFFAOYSA-N 320.348 2.938 30 40 DFEB Cc1cccc(N(C)C(=O)COC(=O)c2ccc(C#N)cc2)c1 57471938 WQIACQBPWAWRFN-UHFFFAOYSA-N 308.337 2.687 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1 12801195 SJEQVEOHBIMANL-CQSZACIVSA-N 309.300 2.762 30 40 DFEB C#CCOc1ccc(C(=O)NCc2cccc(OCC#N)c2)cc1 96422363 VQKLVFHDQCVUHH-UHFFFAOYSA-N 320.348 2.531 30 40 DFEB C#CCN(CC#C)C(=O)c1cc(C)n(Cc2cccs2)c1C 72304664 FHPFIHSFYPPCEE-UHFFFAOYSA-N 310.422 2.923 30 40 DFEB N#CC1(NC(=O)c2ccc(-c3ccccc3)[nH]c2=O)CCCCC1 78937793 IUDXZDPKJPKUAC-UHFFFAOYSA-N 321.380 2.998 30 40 DFEB CC#CCCNC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C 95467876 PMXZAWGNNXHFSO-UHFFFAOYSA-N 320.755 2.511 30 40 DFEB CC(=O)Nc1cccc(OCCNCc2ccc(C#N)cc2)c1 78552577 GCEZWCOYDOZFLZ-UHFFFAOYSA-N 309.369 2.685 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@@]21C 256467857 WQNPFNJXCLHFCU-JSJNYSNDSA-N 310.393 2.736 30 40 DFEB N#Cc1c(N)nc(O)c(C#N)c1-c1cccc(Br)c1 12428637 ZICFKONHZHMJND-UHFFFAOYSA-N 315.130 2.542 30 40 DFEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(N)c1 17056768 ADCFWMLQJHFHKB-LICLKQGHSA-N 323.805 2.625 30 40 DFEB Oc1ccccc1/C=N/NC(=S)N[C@@H]1CCc2ccccc21 1709415 IRDJTJSJVKIYOP-CLXYIWAZSA-N 311.410 2.878 30 40 DFEB O/N=C1\Cc2ccccc2[C@@H]1N1CCN(c2ccccc2)CC1 6402908 ZPTRUTUJVLOFSU-WOOAAIBNSA-N 307.397 2.936 30 40 DFEB CNC(=O)O/N=C/C(C)(C)Sc1ccc(NC(C)=O)cc1 4655674 QOOWZSRAXAELLU-CXUHLZMHSA-N 309.391 2.858 30 40 DFEB CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@@H]1CC(=O)N2 519733 IFLSEAZALMBXDV-AWEZNQCLSA-N 310.397 2.706 30 40 DFEB biogenic CN1[C@H]2CC[C@H]1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C 100507608 MBGQGHRLHHVUQP-LWIAATASSA-N 321.424 2.876 30 40 DFEB C=CCOc1cccc(/C=C2/SC(=O)N(CCOC)C2=O)c1 409343004 CGIVUMGJIAHSMU-SDNWHVSQSA-N 319.382 2.934 30 40 DFEB O=C(O)[C@H]1CS[C@H](c2ccc(C#Cc3ccccc3)cc2)N1 13839805 FMMCEXVCWYTNEH-IAGOWNOFSA-N 309.390 2.875 30 40 DFEB COC(=O)CCn1nc(C)c(/C=C/C(=O)c2ccccc2)c1C 65606618 RPLOUWGSTFYYPO-MDZDMXLPSA-N 312.369 2.959 30 40 DFEB C[C@H](CC#N)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 65611964 PWLDGWYJMPQALD-LLVKDONJSA-N 309.772 2.539 30 40 DFEB Cc1cccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)n1 4619101 LECNZVAZHBNWOK-VCHYOVAHSA-N 317.356 2.666 30 40 DFEB C[C@@H](OC(=O)c1cccc(C#N)c1)C(=O)N(C)Cc1ccccc1 7395618 RJNIQKOTAJPXGQ-CQSZACIVSA-N 322.364 2.762 30 40 DFEB CCc1nnc(/N=C(\O)c2cc(=O)[nH]c3ccccc23)s1 15963514 ZHZXGYLVTXMZHE-UHFFFAOYSA-N 300.343 2.578 30 40 DFEB Cc1noc(C)c1CN1CCN([C@@H](C#N)c2ccccc2)CC1 80908224 ZNDDJUXKIDHDIC-SFHVURJKSA-N 310.401 2.674 30 40 DFEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCOCC3)o2)cc1 409010740 DKLYVRPJWPCPOW-WJDWOHSUSA-N 301.302 2.775 30 40 DFEB C/N=C1/S/C(=C/c2ccc(Br)o2)C(=O)N1C 408929215 IJPSIYAAVXJNST-WRRYRWARSA-N 301.165 2.574 30 40 DFEB Cc1ccc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 38168102 JKDYISLSSYOLAL-OVCLIPMQSA-N 316.273 2.963 30 40 DFEB CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 224668877 NHZBJYQXFCTWMB-UHFFFAOYSA-N 300.383 2.968 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1cc2ccc(C)cc2nc1C 96499660 ZFJAWWMJANIHRI-UHFFFAOYSA-N 306.387 2.896 30 40 DFEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1CC 90444880 HYPAPGJXRWUPFZ-PHODEOQFSA-N 319.430 2.663 30 40 DFEB N#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 68767565 RXTYMVKHAVCFIX-WDEREUQCSA-N 308.168 2.973 30 40 DFEB N#Cc1c(CN2CCC[C@H]2Cn2cccn2)cn2ccccc12 69740278 QGOMRVXIPYDAEA-INIZCTEOSA-N 305.385 2.672 30 40 DFEB CC1(C)OB(c2cnn([C](CC#N)C3CCCC3)c2)OC1(C)C 1560405343 IULVTSWFSMHEAK-UHFFFAOYSA-N 314.218 2.666 30 40 DFEB CN(C)c1cc(N2CCC(C#N)(c3ccccc3)CC2)ncn1 1888903999 JKCQLNOTANVFTK-UHFFFAOYSA-N 307.401 2.604 30 40 DFEB C[C@@H](C(=O)Nc1ccccc1C#N)n1cc(Br)cn1 28230428 ZLKSIKSDTOTQIW-VIFPVBQESA-N 319.162 2.717 30 40 DFEB C[C@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1ccc(F)cc1)O2 101015571 LKQGWGJPAHASNU-KVQMYJSTSA-N 324.315 2.800 30 40 DFEB C=C(C)CN(CC)C(=O)N[C@@H]1CCCC[C@H]1[S@@](=O)CC 83752915 YBRGPNZVTQPNHA-ARGWCVDVSA-N 300.468 2.674 30 40 DFEB C[C@H]1Oc2ccc(Nc3ccc(C#N)cc3[N+](=O)[O-])cc2NC1=O 32808499 LRTTXQRHSZGWBU-SECBINFHSA-N 324.296 2.929 30 40 DFEB CCNC(=S)N/N=C/c1ccc(N2CCCCC2)cc1OC 6570034 FBDJJOLUOVAHOQ-LDADJPATSA-N 320.462 2.503 30 40 DFEB COc1cccc([C@H]2NC(=O)C(=O)/C2=C(/O)c2ccc(C)cc2)c1 102598657 FCAASMMTAQVMPQ-IBOXJLQUSA-N 323.348 2.713 30 40 DFEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccc(O)cc1 500523 REWNEYMRVXIJAK-VXLYETTFSA-N 318.336 2.774 30 40 DFEB C#CCNC(=O)c1ccc(OCc2cn3cccc(C)c3n2)cc1 12770769 BRPCRDRBKRLUMN-UHFFFAOYSA-N 319.364 2.585 30 40 DFEB CCOc1ccc(S(=O)(=O)/N=C(\O)CCc2ccco2)cc1 48452019 REUSXCYVFXNNDH-UHFFFAOYSA-N 323.370 2.956 30 40 DFEB CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](C)S1 6051261 CIMHBJKPDUZQMA-HPUUJOOBSA-N 305.403 2.807 30 40 DFEB COc1ccc(/C=N/CC[C@]2(O)C[C@H](C)N(C)C[C@H]2C)cc1 4785939 WOAIYBQMKKZABM-UJYSXWEXSA-N 304.434 2.595 30 40 DFEB N#C[C@H](C(=O)Nc1ccccc1)c1nccn1CC(F)(F)F 89845641 SCLNLLQTEMSESR-NSHDSACASA-N 308.263 2.691 30 40 DFEB O/C(Cn1ccc2ccccc21)=N\c1nc([C@@H]2CCCO2)n[nH]1 95477625 PRAHSEMDGQGHCZ-ZDUSSCGKSA-N 311.345 2.899 30 40 DFEB C#Cc1ccc([C@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)cc1 242390229 AFUVOYNXOJPAPC-CXAGYDPISA-N 301.342 2.503 30 40 DFEB O=C(NCC#CCOc1ccc2c(c1)OCO2)Nc1ccccc1 90730924 XFKZSHFSLUSUJT-UHFFFAOYSA-N 324.336 2.619 30 40 DFEB CC(C)Oc1ccc(NCC(=O)NC2(C#N)CCCC2)c(F)c1 52109729 PONUHFVZGRXLDY-UHFFFAOYSA-N 319.380 2.977 30 40 DFEB Cc1nc2c(/N=N/c3ccccc3F)c(N)nn2c(N)c1C#N 101477150 HRFZSQDGLKUGKE-QZQOTICOSA-N 310.296 2.628 30 40 DFEB C=CCOc1ccc(C(=S)N2CCOCC2)cc1OCC 6595613 HEIMCICGPPLECL-UHFFFAOYSA-N 307.415 2.658 30 40 DFEB N#CCN[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 58311669 MANSMFJAGDQNRF-INIZCTEOSA-N 313.788 2.811 30 40 DFEB N#Cc1ccc(F)c(Cn2c(-c3cccs3)noc2=O)c1 58485355 GMKUKWDWSAAGDO-UHFFFAOYSA-N 301.302 2.624 30 40 DFEB CCCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)cc1 20636030 DYPNTCUOZYDZPF-UHFFFAOYSA-N 307.357 2.811 30 40 DFEB COCCCNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 6755962 VKFFSHSSDOESRF-UHFFFAOYSA-N 323.418 2.629 30 40 DFEB CNc1snc(C)c1C(=O)OCc1cc(C#N)ccc1F 9482883 FSPHPCAIKNOUGC-UHFFFAOYSA-N 305.334 2.861 30 40 DFEB C=CCNC(=O)Cn1c(NCc2ccccc2)nc2ccccc21 7989845 BPMXSUMERUZPAR-UHFFFAOYSA-N 320.396 2.951 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(F)(F)F)C1 23994296 IJGCBLJYMWFNLK-NSHDSACASA-N 318.320 2.521 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)cc1 408709041 OLERJJQCHKZENB-BBRMVZONSA-N 316.401 2.885 30 40 DFEB N#Cc1nn(-c2ccc(Cl)cc2)[n+](-c2ccc(Cl)cc2)n1 71255651 DPHFHGOMUDXIJW-UHFFFAOYSA-N 317.159 2.722 30 40 DFEB C=C(C)CN(CC)C[C@H](O)COc1cccc(C(=O)OCC)c1 46444511 LYJFMPYJRCJVPP-INIZCTEOSA-N 321.417 2.501 30 40 DFEB C=CCCC[C@H](C)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96502291 VNOBHOLXTFXNOY-GJZGRUSLSA-N 310.438 2.916 30 40 DFEB N#Cc1ccc(COC(=O)c2ccccc2[N+](=O)[O-])c(F)c1 29867305 VJMXLHCSJKQDKC-UHFFFAOYSA-N 300.245 2.963 30 40 DFEB N#Cc1ccc(NC(=O)NC[C@@H](O)c2ccc(F)c(F)c2)cc1 32912561 ODHATVIFWXWTAT-OAHLLOKOSA-N 317.295 2.692 30 40 DFEB Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\N)c1O 25140211 OEYGQMYNEWGXKZ-PGMHBOJBSA-N 307.353 2.860 30 40 DFEB CCc1sc(C(=O)[C@@H](C#N)C(=O)N2CCSCC2)cc1C 102759053 WZDOGGSHRCXORY-LLVKDONJSA-N 322.455 2.517 30 40 DFEB COc1cccc(CNC(=O)Cn2cc(C#N)c3ccccc32)c1 51319108 SYJHDNZPNKKPKG-UHFFFAOYSA-N 319.364 2.838 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2 58174933 MIXMZYCRGZUOIF-JTQLQIEISA-N 308.765 2.733 30 40 DFEB Cc1c(OS(C)(=O)=O)ccc2c1O/C(=C\c1ccco1)C2=O 5420367 RDWHBQYRPSVGEW-JYRVWZFOSA-N 320.322 2.543 30 40 DFEB C=CCOc1ccccc1CNc1c([N+](=O)[O-])c(C)nn1C 71894563 SIUGUSNAOADPHN-UHFFFAOYSA-N 302.334 2.814 30 40 DFEB C/N=C(\NCCOc1ccccc1)N[C@@H]1CC[C@H](SC)C1 72778351 LZLMWYILSNXJAB-HIFRSBDPSA-N 307.463 2.515 30 40 DFEB Cc1cc(NC(=O)C2CC2)sc1C(=O)NC1(C#N)CCC1 95393439 LSDIJHXNGRDDNS-UHFFFAOYSA-N 303.387 2.581 30 40 DFEB C#CCCCOC(=O)c1snnc1-c1ccc(OC)cc1 223837650 FBGRSSGBBDEBMW-UHFFFAOYSA-N 302.355 2.784 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccc(C)o1)C2 96229892 YFLVIOOYCMNUCS-GOSISDBHSA-N 316.401 2.761 30 40 DFEB C=C(Cl)CN1CCC(NC(=O)CCc2ccccc2)CC1 47894788 BOTKCGJKOWPBDS-UHFFFAOYSA-N 306.837 2.952 30 40 DFEB CCN(CC)C(=O)[C@@H](Nc1ccc(C#N)cn1)c1ccccc1 53581646 SEEBOPNMJLEFLX-KRWDZBQOSA-N 308.385 2.975 30 40 DFEB Cn1c(/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)nc2ccccc21 4235586 NYTVCHVULSLBHV-XSFVSMFZSA-N 320.312 2.821 30 40 DFEB CC(C)=CC(=O)C/C(C)=C/C[C@]1(CC(=O)O)CC(=O)CC[C@@H]1O 1772591151 JKEZDMONZRHNLR-DWJLFMSNSA-N 322.401 2.823 30 40 DFEB COc1cccc(CC(=O)OCCOc2ccc(C#N)cc2)c1 12354433 VKRSAIIOCJWMNU-UHFFFAOYSA-N 311.337 2.732 30 40 DFEB Cc1nc2n(n1)[C@H](c1ccccc1F)C1=C(C[C@@H](C)CC1=O)N2 14608154 JXLSHZHTNXJRQM-JDNHERCYSA-N 312.348 2.994 30 40 DFEB C[C@@H](C#N)CNC(=O)c1ccn(-c2cccc(C(F)(F)F)c2)n1 71915490 OGHMUPMWHLQZPU-JTQLQIEISA-N 322.290 2.781 30 40 DFEB CSC1=NC(C)=C(C(C)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N1 408729562 CKERRKRENFTWOF-CYBMUJFWSA-N 305.359 2.821 30 40 DFEB CC(=O)Nc1ccc(F)c(C(=O)[C@H](C#N)c2ccc(F)cn2)c1 78984867 IQOXNPGEQNQHTQ-CYBMUJFWSA-N 315.279 2.808 30 40 DFEB COc1cccc(C(=O)N(CCC#N)Cc2ccco2)c1OC 72621981 CIIGJQXMWDMWGG-UHFFFAOYSA-N 314.341 2.853 30 40 DFEB C=CCOCCCC(=O)N1C[C@H](C)C(=O)N(C)c2ccccc21 95962126 UUXCJANKMJXRDC-AWEZNQCLSA-N 316.401 2.615 30 40 DFEB N#Cc1ccc(F)c(CNC(=O)NC2Cc3ccccc3C2)c1 97377404 NLLMHYSJBCUQGS-UHFFFAOYSA-N 309.344 2.664 30 40 DFEB COc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 245231619 GRLAGQYJKREIPF-UHFFFAOYSA-N 309.413 2.847 30 40 DFEB N#CCN(CC#N)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1 69772844 YTDHLCFLSDPIOE-UHFFFAOYSA-N 316.320 2.840 30 40 DFEB Cn1c(/C(C#N)=N\Nc2ccccc2[N+](=O)[O-])nc2ccccc21 15773137 GHDPWUNXMMEQNC-MOSHPQCFSA-N 320.312 2.821 30 40 DFEB CC(=O)Nc1cccc(-n2c(C)nn(CCC#N)c2=S)c1 28919478 FQXCCXMTSZHRJZ-UHFFFAOYSA-N 301.375 2.584 30 40 DFEB CC(C)c1nnc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)o1 101811034 IAWMKZJZSRUGMV-UHFFFAOYSA-N 317.393 2.897 30 40 DFEB C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102422707 LPHFHWNPEPROBF-QCGYCXEESA-N 314.429 2.712 30 40 DFEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc1 12347175 WPTPINAFVADAAT-ZDUSSCGKSA-N 311.341 2.688 30 40 DFEB CS(=O)(=O)[C@H]1CCC[C@H](Nc2c(Cl)cccc2C#N)C1 78301166 IBTMXSHWNWACCD-RYUDHWBXSA-N 312.822 2.979 30 40 DFEB COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CCN1CC#N 61927085 IPFRZPYAANSJFD-SZMVWBNQSA-N 300.402 2.887 30 40 DFEB N#CCOC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 12785086 JKTZINYPYIIZAX-MRXNPFEDSA-N 307.305 2.821 30 40 DFEB COc1ccc(/C=C\c2ccnc3nc(/N=C/N(C)C)nn23)cc1 12861474 XVQVRIKHNXCNOZ-ACUJIFODSA-N 322.372 2.525 30 40 DFEB COc1ccc(/C(O)=N/S(=O)(=O)Cc2ccccc2)cc1 48594882 NANZTMXWJWJHQB-UHFFFAOYSA-N 305.355 2.530 30 40 DFEB CCOC(=O)c1nnsc1N/N=C/c1ccccc1Cl 4478134 KVGCXDACAVABFD-VGOFMYFVSA-N 310.766 2.814 30 40 DFEB N#C[C@@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CCO1 65548124 HTZVZBKEMQZQMO-CYBMUJFWSA-N 316.357 2.919 30 40 DFEB C/C=C/C=C/C(=O)N[C@H](C#N)c1cc(OC)c(OC)c(OC)c1 67701350 QJORBNJSJAXXLB-YGIFUYDNSA-N 316.357 2.526 30 40 DFEB N#C[C@H](NC(=O)c1ccnc(OCC(F)F)c1)c1ccsc1 95442826 PEDXIFQOAPSJQM-NSHDSACASA-N 323.324 2.782 30 40 DFEB N#Cc1ccc(Cn2cnc(NC(=O)NCCC3CCC3)n2)cc1 89787967 LNLVVLDJZCOXSF-UHFFFAOYSA-N 324.388 2.510 30 40 DFEB CCOC(=O)[C@@]1(C(C)C)CCN(C(=O)c2cc(C#N)cs2)C1 194309061 MFKKMFSKEZPRBU-INIZCTEOSA-N 320.414 2.671 30 40 DFEB N#Cc1csc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCSC2)c1 96460063 QIJZAAWKDMXFSN-OLZOCXBDSA-N 322.455 2.746 30 40 DFEB N#Cc1ccc(NCc2ccnc(N3CCOCC3)c2)c(F)c1 299353576 NUWOKTYPRYEFQF-UHFFFAOYSA-N 312.348 2.541 30 40 DFEB CC(C)n1c(C(F)(F)F)nc2cc(C(=O)NCC#N)ccc21 79361676 DKOZGMCUNMULPF-UHFFFAOYSA-N 310.279 2.889 30 40 DFEB C[C@]1(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@]1(C#N)C(N)=O 4751695 AULLVELPQDRFRM-LZQZEXGQSA-N 304.349 2.668 30 40 DFEB Cc1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1C 30936682 FPQPOLZBKYDVBW-UHFFFAOYSA-N 320.396 2.533 30 40 DFEB C/C(Nc1ccccc1)=C1\C(=O)N[C@@H](Cc2ccccc2)C1=O 3873947 KWSXUGYAGMSUTN-YKBBIGDRSA-N 306.365 2.683 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(CO)CC[C@@H]12 118924585 XWGLOZHVEKQPQY-BPCAWRKVSA-N 304.430 2.852 30 40 DFEB C[C@@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(C#N)cc1 12749989 JAQGMTYKHXNIGG-LLVKDONJSA-N 318.423 2.928 30 40 DFEB C[C@H](OC(=O)Cc1ccsc1)C(=O)Nc1ccccc1C#N 3472668 XJIZFRMPIZXLBF-NSHDSACASA-N 314.366 2.733 30 40 DFEB CCOc1ccccc1/C=N/N1C(=O)NC2(CCCCC2)C1=O 3527452 ZOPJGLUKKQRXGV-LDADJPATSA-N 315.373 2.674 30 40 DFEB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C#N)cc3)C2=O)c1 409232970 JHAXWGOKDWJRTK-LICLKQGHSA-N 317.348 2.960 30 40 DFEB CCCC/N=C(/NCc1cccc(NC(C)=O)c1)NC(C)C 72593210 OYORWSSNVAHPPZ-UHFFFAOYSA-N 304.438 2.889 30 40 DFEB C=CCCS(=O)(=O)N[C@H]1CCO[C@@H]1c1ccc(Cl)cc1 95984239 KFOXIVKARGBLJM-UONOGXRCSA-N 315.822 2.666 30 40 DFEB C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccs1 72238165 SHGCUKOPLUPYAU-CZUORRHYSA-N 318.442 2.858 30 40 DFEB Cc1noc([C@@H]2CCN(c3nc(C(F)(F)F)ccc3C#N)C2)n1 573868387 KXQCWBSMJQSSJN-SNVBAGLBSA-N 323.278 2.657 30 40 DFEB CSc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 3543730 KTVPNEFFBODWDC-SBJJXXPASA-N 302.351 2.637 30 40 DFEB Cc1cc(=O)n2nc(Oc3ccc(C#N)cc3Cl)sc2n1 36393350 NAKFJLGGGRXWPQ-UHFFFAOYSA-N 318.745 2.777 30 40 DFEB C[C@H](SCCC(=O)N(CC#N)CC#N)c1ccccc1F 69774713 YPXVARLPUWXSQJ-LBPRGKRZSA-N 305.378 2.886 30 40 DFEB O=c1[nH]ncc(N/N=C\C=C\c2ccccc2)c1Br 12374190 QDFQYONGISNNLP-GVEAZFNLSA-N 319.162 2.644 30 40 DFEB Cc1cccc(C2CC(=O)C(=C3N[C@H]4CCCC[C@@H]4N3)C(=O)C2)c1 9287863 UZTZSRMELFDKNP-HOTGVXAUSA-N 324.424 2.726 30 40 DFEB NS(=O)(=O)c1ccc(/N=C\c2ccc3c(c2)CCC3)cc1 104225600 JFROGSQZZNCYAX-WQRHYEAKSA-N 300.383 2.573 30 40 DFEB Cn1c(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cc2ccccc21 56810091 SYBDXVXPBJWURO-UHFFFAOYSA-N 318.340 2.995 30 40 DFEB C#CCOc1ccc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)cc1 76821074 IMNIYMKUABNZDF-MRXNPFEDSA-N 305.337 2.596 30 40 DFEB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1 4702946 IBSQYOATOHOAGO-HNNXBMFYSA-N 319.364 2.858 30 40 DFEB C#CCOc1ccc(Br)cc1/C=C1/N=C(C)OC1=O 408817625 LXKKVSJMZQSMMC-XYOKQWHBSA-N 320.142 2.777 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(c3ccccc3F)=NO2)cc1 6738411 NIZJLZHZDPMWCY-MRXNPFEDSA-N 309.300 2.829 30 40 DFEB N#CCCN(CCC#N)C(=O)c1ccc2[nH]c(=S)oc2c1 81284059 VTDJYEJNVIZVSR-UHFFFAOYSA-N 300.343 2.760 30 40 DFEB C=C(C)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 9501601 CMPODUOIFICAPD-AWEZNQCLSA-N 323.190 2.792 30 40 DFEB CC[C@@](C)(O)CN(Cc1ccccc1)C(=O)c1cc(C#N)c[nH]1 190478850 AZYUZTXCOKKXHR-GOSISDBHSA-N 311.385 2.690 30 40 DFEB C[C@@H](Oc1ccc(OCc2ccc(C#N)cc2F)cc1)C(N)=O 96429011 UEFZIHJTWHTQJF-LLVKDONJSA-N 314.316 2.529 30 40 DFEB CC(C)N(C)Cc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2 96197203 LLTHHLJBYDPXTB-UHFFFAOYSA-N 323.444 2.611 30 40 DFEB Cc1sc(NC(=O)CN(C)Cc2cscn2)c(C#N)c1C 96455897 RXRULEOUGLDHSC-UHFFFAOYSA-N 320.443 2.764 30 40 DFEB COc1n[nH]c(/N=C(\O)c2csc(-c3ccsc3)n2)n1 95456650 UMYNZTOCPGAGAC-UHFFFAOYSA-N 307.360 2.635 30 40 DFEB CC(C)(Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F 616569751 ZNWGHOWUHOPFFQ-UHFFFAOYSA-N 318.148 2.771 30 40 DFEB N/N=C(/CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 5854454 MOLVZKURSYCJAE-UWVJOHFNSA-N 300.202 2.595 30 40 DFEB C=CCN1CCO[C@@H]2CCN(Cc3cccc(OC)c3)CC[C@H]21 2055745884 LSXSTSKWZWMXSK-RTBURBONSA-N 316.445 2.546 30 40 DFEB C[C@@H]1S/C(=N/N=C/c2c(Cl)cccc2Cl)NC1=O 221360 CQQRMHQLMOLZBW-JHKKWMAKSA-N 302.186 2.935 30 40 DFEB CC/N=C(/NCCc1csc(C(C)C)n1)NC[C@@H]1CCCO1 75611771 JTNDOIJVUXREGT-AWEZNQCLSA-N 324.494 2.543 30 40 DFEB Cn1c(SCCCC#N)nnc1[C@H]1COc2ccccc2O1 22211087 XNSKUSGTNMLDKB-CYBMUJFWSA-N 316.386 2.723 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1ncc2ccccn12 26372539 XNENBSFICUEUGT-MLGOLLRUSA-N 316.430 2.869 30 40 DFEB CC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 6315625 KNETUOGOABMJER-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2)CC1 14158410 WVPFAXDFINRYRY-SFHVURJKSA-N 323.371 2.848 30 40 DFEB N#CCCN(CC1CCC1)S(=O)(=O)c1ccc(F)c(F)c1 65622337 CWBNEFMJULWAHW-UHFFFAOYSA-N 314.357 2.669 30 40 DFEB COc1ccc(CCN(C)C(=O)c2ccc(C#N)cc2)cc1OC 6542759 OFMTYDRXVVWIAW-UHFFFAOYSA-N 324.380 2.890 30 40 DFEB C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)N(C)Cc1ccccc1 7395617 RJNIQKOTAJPXGQ-AWEZNQCLSA-N 322.364 2.762 30 40 DFEB CC(=O)SCC(=O)[C@H](C#N)c1nc2cc(C)c(C)cc2[nH]1 9452504 BJKJFLMJPJPAEV-NSHDSACASA-N 301.371 2.636 30 40 DFEB N#Cc1cnc(SCC#Cc2ccc(Cl)cc2)nc1N 85249945 HVKOOWJVKLNDJI-UHFFFAOYSA-N 300.774 2.728 30 40 DFEB CCc1ccc(N/C(N)=N/C[C@@H](O)c2ccc(OC)cc2)cc1 75127911 GSHLOVQJLQWDND-QGZVFWFLSA-N 313.401 2.718 30 40 DFEB C=C(C)COC(=O)[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 32666460 LSPMQQPJVZIBGA-OAHLLOKOSA-N 305.374 2.569 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccoc1C)C2 96229894 XDDLBPPBPNFKIJ-GOSISDBHSA-N 316.401 2.761 30 40 DFEB C=CCn1c2c(ccc1=O)C[C@H](NCc1cccc(C#N)c1)CC2 96189701 VIUKQIXPOISKIK-GOSISDBHSA-N 319.408 2.553 30 40 DFEB CC1(C)OB(c2c(Br)ccc(O)c2F)OC1(C)C 1083800045 VIOCSENUFPVWID-UHFFFAOYSA-N 316.963 2.593 30 40 DFEB CC(=O)Nc1ccc(/C(C)=N/O[C@@H](C)c2nnc(C)o2)cc1 98055688 GMAQSMUNOUKMCU-XPAGJJBOSA-N 302.334 2.838 30 40 DFEB N#Cc1c(N)n(CCN2CCCCC2)c2nc3ccccc3nc12 16778299 MWVALINOHGQAKC-UHFFFAOYSA-N 320.400 2.524 30 40 DFEB Cc1cnc(C)c(OC2CCN(c3nc(C)ccc3C#N)CC2)n1 2087123185 NWYABXWFRKFHBN-UHFFFAOYSA-N 323.400 2.716 30 40 DFEB Cc1nc2n(n1)[C@@H](c1cccs1)C1=C(C[C@@H](C)CC1=O)N2 10339545 LNOJZFNMSKNKFA-CLAHSXSESA-N 300.387 2.916 30 40 DFEB C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccccc1 57355518 WVNTUOFMHAVZJP-AEFFLSMTSA-N 312.413 2.797 30 40 DFEB N#CCN(Cc1ccccc1)S(=O)(=O)Cc1ccccc1F 69420279 OQFIBCANRJQXQJ-UHFFFAOYSA-N 318.373 2.681 30 40 DFEB Cc1cc([C@H]2CCCN(CCOc3cccc(C#N)c3)C2)n[nH]1 78901025 WVZRJMKHLDKGLV-INIZCTEOSA-N 310.401 2.848 30 40 DFEB C#CCC1(COC(=O)C[C@@H](C)NC(=O)C2CCCC2)CCC1 95454240 VWRMITGCDUAUSP-CQSZACIVSA-N 305.418 2.808 30 40 DFEB O=C(/C=C1\C(=O)Nc2ccccc21)/C=C1/C(=O)Nc2ccccc21 31720321 VBCWZUFGYNWZTE-RRFADNKVSA-N 316.316 2.627 30 40 DFEB CC[C@@H](C)n1ncc(N=C(O)N2CC(/N=C(/O)C3CC3)C2)c1C 329141170 UCDAQFVKPFUROP-SNVBAGLBSA-N 319.409 2.759 30 40 DFEB COCC[C@H](C)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 96429359 BTMGEINCPPAXLH-JTQLQIEISA-N 300.318 2.852 30 40 DFEB Nc1nnnn1N=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 254441906 PUQIGQPZQLFMDJ-UHFFFAOYSA-N 323.143 2.704 30 40 DFEB CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1 13063614 FNAREECWNYTGOS-WCQYABFASA-N 319.430 2.710 30 40 DFEB Clc1ccccc1CN1CCN(/N=C/c2ccccn2)CC1 19771521 QQFRYNCSSQTHOT-DEDYPNTBSA-N 314.820 2.887 30 40 DFEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc[n+]([O-])cc1 60451336 DHXANVPWGROEFS-UHFFFAOYSA-N 308.790 2.863 30 40 DFEB CCNC(=S)N/N=C/c1cccn1-c1ccc(C)cc1C 107823120 GWAQKXWCXJHWRK-WOJGMQOQSA-N 300.431 2.912 30 40 DFEB CCOc1cc(/C=N\NC(=S)NC2CCCCC2)ccc1O 53943850 CWOMOQNROQZPFC-BOPFTXTBSA-N 321.446 2.922 30 40 DFEB N#Cc1cc(Br)ccc1N1CC[C@]2(CCOC2)C1 97083932 GBKQZULPRDSJEF-AWEZNQCLSA-N 307.191 2.938 30 40 DFEB C#CCOc1ccc(NC(=O)N2CC[C@H](CSC)C2)cc1 96418072 QZWNTHRFWUEFPH-ZDUSSCGKSA-N 304.415 2.915 30 40 DFEB CN1CCC[C@@H](CNc2nccnc2C#N)[C@@H]1c1cccs1 96429610 IPGBCWNIXGKCEN-SWLSCSKDSA-N 313.430 2.905 30 40 DFEB Cc1nc(COc2ccc(Nc3ncccc3C#N)cc2)no1 79015456 CQHFYIUHAMIMMR-UHFFFAOYSA-N 307.313 2.967 30 40 DFEB COc1ccc([C@@H](C#N)NC(=O)c2oc(C)cc2C)c(OC)c1 95407927 LLFJDMLBPKWYOH-CQSZACIVSA-N 314.341 2.908 30 40 DFEB Cc1cc([C@@H](C)NC(=O)Cc2noc(C)c2C#N)c(C)s1 330728420 GZYNWEMKUZBWJD-SECBINFHSA-N 303.387 2.953 30 40 DFEB COc1ccccc1OCC#CCNC(=O)c1cccs1 90610384 WVYOUSPRKJKIID-UHFFFAOYSA-N 301.367 2.569 30 40 DFEB C=CCn1cc(CN2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)c(C)n1 12186480 JTESQBAYSZCQJP-MAUKXSAKSA-N 309.417 2.738 30 40 DFEB CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCOC)cc1 12484622 NINOUWJMVQGNHE-MRXNPFEDSA-N 317.385 2.570 30 40 DFEB O/N=C1\CCCCCC[C@H]1N1CCN(c2ccccn2)CC1 5605183 XUNTZXLZCYEQPG-ORMOWBNMSA-N 302.422 2.757 30 40 DFEB COc1cc(CCC(=O)N[C@](C)(C#N)C(C)C)cc(OC)c1 32765248 FNCJUSHZLCRXCD-QGZVFWFLSA-N 304.390 2.691 30 40 DFEB C=CCN1CCO[C@@H]2CN(C(=O)[C@H]3CC[C@H](C)CC3)CC[C@H]2C1 1565552724 ULWAALRSUCMNAK-XLAORIBOSA-N 320.477 2.548 30 40 DFEB N#Cc1ccccc1N/C=C/c1nnnn1-c1ccc(F)cc1 100399875 GZEJQZLAHNTKPD-MDZDMXLPSA-N 306.304 2.756 30 40 DFEB Cc1ccc([C@H](C)NC(=O)NCCNc2ncccc2C#N)cc1 84148650 WQDFJKFDKOEJBV-AWEZNQCLSA-N 323.400 2.734 30 40 DFEB N#CCN(C(=O)CSC(=S)N1CCCC1)c1ccccc1 23869098 QWSLPZSBPBXGMI-UHFFFAOYSA-N 319.455 2.657 30 40 DFEB N#Cc1ccsc1NC(=O)CN1CCC[C@H](C(F)(F)F)C1 57347770 RKOUCHSWQZNZPQ-JTQLQIEISA-N 317.336 2.833 30 40 DFEB COc1ccc(N/C(N)=N/Cc2ccc(F)c(F)c2)cc1OC 72272435 MOKAFKDNHJVPPM-UHFFFAOYSA-N 321.327 2.909 30 40 DFEB O=C1/C(=C/c2ccsc2)CS(=O)(=O)c2ccc(F)cc21 8704645 CWLSMXWXACDLDJ-BJMVGYQFSA-N 308.355 2.941 30 40 DFEB CC(=O)c1ccccc1OCCOC(=O)c1cccc(C#N)c1 22153312 UOTUHDLAEGBXFB-UHFFFAOYSA-N 309.321 2.997 30 40 DFEB O=C(O)C(C(=O)/C=C/c1cccc(O)c1)=C1SCCS1 17111644 SIOPLGHUMGMGDQ-SNAWJCMRSA-N 308.380 2.751 30 40 DFEB C#CCOc1ccc(NC(=O)N[C@@H]2CCC[C@H]3OCC[C@H]23)cc1 89261865 DJLJZZHBLAHHNG-BRWVUGGUSA-N 314.385 2.778 30 40 DFEB Cc1cc2c(C#N)c3n(C)c4ccccc4n3c(=O)c2c(C)n1 3846996 KVUHSZQIDFALBC-UHFFFAOYSA-N 302.337 2.828 30 40 DFEB biogenic CC(C)(C#N)C(=O)Nc1ccc(NC(=O)c2ccccc2)nc1 72296875 YGDFBEOQTNJWRI-UHFFFAOYSA-N 308.341 2.822 30 40 DFEB COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C#N)cc1F 14258218 PTINGQBGCAMWFP-UHFFFAOYSA-N 315.260 2.866 30 40 DFEB Cc1csc(C2=C(N)N(c3ccccc3Cl)CC2=O)n1 12324543 HVMVMKBRKZYVQS-UHFFFAOYSA-N 305.790 2.822 30 40 DFEB N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1NC[C@@H]1CCCO1 529044 GLBMNHPAJVGXRY-LBPRGKRZSA-N 314.301 2.712 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S 1449251 DLCSHHLHAVJJHW-FLIBITNWSA-N 306.368 2.982 30 40 DFEB CCC(CC)(CC(=O)Nc1ccc(OCC#N)cc1)C(=O)O 11259927 IZLUXLYGUPJQJA-UHFFFAOYSA-N 304.346 2.809 30 40 DFEB COc1cccc(C(=O)COC(=O)CCc2ccc(C#N)cc2)c1 12954676 BYOSIFIKPPNBMX-UHFFFAOYSA-N 323.348 2.926 30 40 DFEB CSCc1nnc(SCCOc2ccccc2C#N)o1 48834334 LIUHPOAROTUZPB-UHFFFAOYSA-N 307.400 2.975 30 40 DFEB CCOC(=O)c1ccoc1COc1ccc(C#N)cc1OC 8980435 PYTDWEPJSUFKTN-UHFFFAOYSA-N 301.298 2.916 30 40 DFEB C=CCNC(=O)CN(C)C1CCN(c2ccc(Cl)cc2)CC1 72801591 IOEZHEWHVKOPDA-UHFFFAOYSA-N 321.852 2.543 30 40 DFEB COCCN(C(=O)c1ccc(OC)cc1)c1ccc(C#N)cc1 96425384 JZKIMUCJTKEMOH-UHFFFAOYSA-N 310.353 2.860 30 40 DFEB CN(C)C(=O)[C@H]1CCCN1c1ccc(C#N)c(C(F)(F)F)c1 96453290 PDKPWCIKZRYVTI-CYBMUJFWSA-N 311.307 2.634 30 40 DFEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CC1=CCCCC1 96041539 SKJMNVRISJANJT-LZLYRXPVSA-N 305.418 2.838 30 40 DFEB CC(C)c1nncn1CCNc1nc(C(F)(F)F)ccc1C#N 80229876 DKSLWMLONYHCKM-UHFFFAOYSA-N 324.310 2.799 30 40 DFEB C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O 5986 MMSNEKOTSJRTRI-LLVKDONJSA-N 318.373 2.988 30 40 DFEB investigational N#Cc1ccc(-c2ccc(COCCC[C@H](O)CO)cc2)cc1 2049120 QOWHEYALBXHNMF-IBGZPJMESA-N 311.381 2.875 30 40 DFEB C[C@H]1CC[C@H](/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)O1 97080777 VQRGTFZJJSQSSY-JOYOIKCWSA-N 304.325 2.690 30 40 DFEB CN(C)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1[N+](=O)[O-] 6831200 RUBAEMBXFPUVNW-UHFFFAOYSA-N 310.313 2.785 30 40 DFEB Cc1cc(C)c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C 7442072 YCVSELCKGFUQSB-UHFFFAOYSA-N 309.369 2.540 30 40 DFEB CCc1nc([C@H]2CCCN2c2ncc(C#N)cc2Cl)no1 72285219 OMDANUKDQMTCEM-LLVKDONJSA-N 303.753 2.894 30 40 DFEB Fc1cccc(CCN/C(=N/C2CC2)NCc2ccccn2)c1 78751901 LJFNKVPZMCEURL-UHFFFAOYSA-N 312.392 2.661 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)c1sccc1OC 79352403 PRDONVBJBKOEBG-NSHDSACASA-N 302.355 2.760 30 40 DFEB CCCN(C)S(=O)(=O)/N=C(\O)[C@H](C)c1c(F)cccc1F 95450058 DLYIGYMCBLOYQM-SECBINFHSA-N 320.361 2.611 30 40 DFEB N#Cc1ccc(OC2CN(C(=O)c3cc(Cl)ccn3)C2)cc1 95943074 LZZGODCRLOVQGP-UHFFFAOYSA-N 313.744 2.510 30 40 DFEB CCC1(CC)CN([C@H](C)c2cccc(C#N)c2)CCS1(=O)=O 225502130 YTCAFAIZELVZBH-CQSZACIVSA-N 320.458 2.908 30 40 DFEB CCn1cnnc1CN/C(=N/C)N[C@@H](C)CCC1CCCCC1 97229856 NJBVUJCRUQMZFB-AWEZNQCLSA-N 320.485 2.712 30 40 DFEB CN(Cc1ccc(C#N)cc1F)[C@H](CC(N)=O)c1ccccc1 390833889 ONEDFHQYUHMBQI-QGZVFWFLSA-N 311.360 2.746 30 40 DFEB O/N=C1\CCC=CCC[C@@H]1N1CCN(c2ccc(O)cc2)CC1 18155465 ZHIWDRZAKRHFHC-YUOCMKQHSA-N 315.417 2.843 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@H]3C[C@@H]12 20112924 YEGTXKOAAYOPAP-DIKXUDHVSA-N 319.445 2.633 30 40 DFEB biogenic CCn1ccnc1S[C@@H](C)C(=O)NC1(C#N)CCCCC1 11890269 JLZMMQKTKPUVGW-LBPRGKRZSA-N 306.435 2.726 30 40 DFEB Cn1ncc([C@@H](C#N)c2ccc3ccccc3n2)c(Cl)c1=O 6188889 XIZDPKCXOATMEH-LLVKDONJSA-N 310.744 2.637 30 40 DFEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OC(F)F)cc1 6849273 KFPMVBKMFRZJIR-CYBMUJFWSA-N 320.299 2.757 30 40 DFEB CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 523044 YWUWMXFQJIZJLM-ZDUSSCGKSA-N 324.384 2.789 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CC[C@H](c2ccccc2)C1 69664258 SROABQGCSYRLFM-AYBZRNKSSA-N 313.445 2.919 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)[C@@H]1CCCO1 27894481 ZVOPYGIVOAONQT-FZMZJTMJSA-N 313.357 2.548 30 40 DFEB Cn1ccnc1C(=O)c1ccc(NC(=O)C2(C#N)CCCC2)cc1 58304450 PYDJDFDGSNTWOK-UHFFFAOYSA-N 322.368 2.674 30 40 DFEB Cc1ccc(/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)cc1 12856112 OMGFSZOLNLQSLY-IZZDOVSWSA-N 301.367 2.539 30 40 DFEB C=CCNCc1cccc(Oc2nnnn2-c2ccccc2)c1 13717660 KKEGVAAXMLBZRE-UHFFFAOYSA-N 307.357 2.730 30 40 DFEB Cc1nc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc(C)c1C 9498322 PAKCWGLSDLIKTM-CJNGLKHVSA-N 320.462 2.937 30 40 DFEB CCOc1ccc2ccc(OCC)c(/C=N/NC(N)=S)c2c1 409007952 SKGWOJRERUNYBB-VCHYOVAHSA-N 317.414 2.804 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccccc2F)C1=O 409137273 WJPVPWGDHRUMQG-SDNWHVSQSA-N 311.316 2.695 30 40 DFEB C=C(C)COc1cccc(NC(=O)N2CC[C@@H](CCO)C2)c1 76023283 NRMWRRKIKXAJRC-AWEZNQCLSA-N 304.390 2.878 30 40 DFEB C/N=C(/NCc1ccc(Br)s1)NC1CC=CC1 95975820 VLYTZKDKKXNIAF-UHFFFAOYSA-N 314.252 2.894 30 40 DFEB C=C(C)CN(CC)C(=O)N[C@H](C)c1ccc(-n2ccnn2)cc1 95975384 NDFPNHNAYDVBFB-CQSZACIVSA-N 313.405 2.936 30 40 DFEB CCOC(=O)CCC#CCN1CCCC[C@H]1c1cccnc1 55243849 BIBIFLHHXCYPJK-KRWDZBQOSA-N 300.402 2.955 30 40 DFEB biogenic Cc1ccc(-c2c(S(C)(=O)=O)cnc(S)c2C#N)cc1 95097899 PWIDBIIUULIHFP-UHFFFAOYSA-N 304.396 2.621 30 40 DFEB C=CCOc1ccc(/C=C2/NC(C)=C(C(=O)OCC)C2=O)cc1 4094862 NBZKHZCJUMWSKS-RVDMUPIBSA-N 313.353 2.602 30 40 DFEB COc1cccc(/C=N\N=C\c2cccc(OC)c2O)c1O 5181163 AACLWARNDYMNGI-BUOZRGFLSA-N 300.314 2.568 30 40 DFEB O=[N+]([O-])c1ccc([S@@](=O)/N=C/c2ccccc2)c([N+](=O)[O-])c1 17064664 GVYBPVTVGBJHCR-UNJYKCMZSA-N 319.298 2.645 30 40 DFEB CCO[P@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N\O 17254043 VWNKYRQEVGMBBB-ODLZTCLXSA-N 301.279 2.978 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(N2CCOCC2)cc1 620312778 LWVVHBREQUGOMI-HDICACEKSA-N 312.413 2.846 30 40 DFEB C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Br 101123586 UHWYLOHCKOVBFW-YRNVUSSQSA-N 320.142 2.777 30 40 DFEB Cc1ccc(C[C@H](C)/C(O)=N/S(=O)(=O)Cc2ccon2)cc1 97049053 VJKUDJSEUHJBHF-LBPRGKRZSA-N 322.386 2.648 30 40 DFEB Cc1nscc1C(=O)N[C@@H](C#N)c1cnn(-c2ccccc2)c1 97080403 KDVWQVZYTLVPBZ-HNNXBMFYSA-N 323.381 2.632 30 40 DFEB C=CCN(C(=O)Cn1cnc2ccccc2c1=O)c1ccccc1 8152397 WRNABCKNZOKPEZ-UHFFFAOYSA-N 319.364 2.616 30 40 DFEB C[C@H]1CN(C(C)(C)CNCc2cccc(C#N)c2)C[C@H](C)O1 48355081 YLGHHAPXBNNILQ-GJZGRUSLSA-N 301.434 2.536 30 40 DFEB C[C@@]1(c2ccc(F)cc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 16454934 PQQBNWXWSAJTQD-SFHVURJKSA-N 323.327 2.665 30 40 DFEB Cc1noc(C)c1CC(=O)Nc1nc2c(cc1C#N)CCCC2 97164940 SSKBJUAZGCIVIN-UHFFFAOYSA-N 310.357 2.618 30 40 DFEB N#C[C@@H](C(=O)Cn1ncc2ccccc21)c1nc2ccccc2[nH]1 78657745 FKZOEJDETYOSOX-ZDUSSCGKSA-N 315.336 2.789 30 40 DFEB CCOc1cc(I)cc(C#N)c1OCC 225290875 KTHUHMQEUYJINU-UHFFFAOYSA-N 317.126 2.960 30 40 DFEB N#C[C@H](NC(=O)c1cc(C2CC2)nc2ccccc12)[C@H]1CCOC1 69562368 QIZPGIQNSSKKEO-UGSOOPFHSA-N 321.380 2.771 30 40 DFEB C=CCN1CCCC12CCN(C(=O)c1cc(C3CC3)on1)CC2 2055824457 YWOUVBYIZOWJLN-UHFFFAOYSA-N 315.417 2.809 30 40 DFEB CC/N=C1\S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1CC 12438678 ZHIPAAILYUEISC-UXIXBDGISA-N 305.359 2.907 30 40 DFEB O=S(=O)(NC1CC1)c1ccc(NN=C2CCCCCC2)nc1 46099231 XUUDNHFDHQUAKI-UHFFFAOYSA-N 322.434 2.644 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 8635461 OCWSOGOQEGKTAA-YQQAZPJKSA-N 310.401 2.576 30 40 DFEB biogenic,in-vitro N#Cc1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1 58282785 CCWABWNAPMHOEL-UHFFFAOYSA-N 310.338 2.600 30 40 DFEB N#Cc1ccccc1N1CCCN(c2ncccc2C#N)CC1 48356416 GBVUGKHJBIALFG-UHFFFAOYSA-N 303.369 2.542 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1Cl 6308063 LDGAVAOUOBYRNJ-CYBMUJFWSA-N 322.817 2.862 30 40 DFEB C=CCNC(=O)CSc1nc(NC2CC2)c2ccccc2n1 14094541 CUZKRNNJVHTYBQ-UHFFFAOYSA-N 314.414 2.598 30 40 DFEB N#Cc1cc(NC[C@@]2(CCO)CCOC2)ccc1C(F)(F)F 97145146 POYBMSLCCWBYGV-CQSZACIVSA-N 314.307 2.778 30 40 DFEB CC(C)[C@H](C#N)OC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1 72310643 ZUBLONWHBVKDDQ-DFBGVHRSSA-N 300.358 2.986 30 40 DFEB C=C(C)[C@@H]1CC=C(COC(=O)[C@H]2CCCN(C(N)=O)C2)CC1 80408124 CMRPDDDPJWJFKV-CABCVRRESA-N 306.406 2.623 30 40 DFEB Cc1cc(NC(=O)[C@@]2(C)CCc3ccccc3C2)nn1CCC#N 332175061 QUGKAVWEUIYPFY-IBGZPJMESA-N 322.412 3.239 30 40 DFEB CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2c(F)cc(C#N)cc2F)C1 96419476 TXIXGRYKHYCQRM-GHMZBOCLSA-N 314.357 2.604 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccsc1)C2 96039620 ALUWLUWHRONKDQ-WBVHZDCISA-N 321.442 2.962 30 40 DFEB Cn1ccnc1C(=O)[C@H](C#N)C(=O)c1cc2cc(F)ccc2o1 102317545 BMQQBMNLAZXWGI-LLVKDONJSA-N 311.272 2.511 30 40 DFEB CC(C)(C)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)n1cncn1 4342975 VKSOIYNNOFGGES-JYRVWZFOSA-N 300.318 2.800 30 40 DFEB in-vitro Cc1cc(-c2nnc(S)n2/N=C/c2cccc(Cl)c2)[nH]n1 5595750 MIIXPQPUVHXYQW-VIZOYTHASA-N 318.793 2.801 30 40 DFEB COc1cc(C#N)ccc1O[C@H](C(=O)N(C)C)c1ccccc1 6847359 XPBPCGQLHGUNDV-KRWDZBQOSA-N 310.353 2.775 30 40 DFEB CN(C)C(=O)Cc1ccccc1NCCOc1cccc(C#N)c1 72301924 PXSKOOFYEBUPTO-UHFFFAOYSA-N 323.396 2.680 30 40 DFEB N#Cc1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)nc1 97527165 BEWVYZZEYCWWMJ-UHFFFAOYSA-N 318.833 2.990 30 40 DFEB Cn1cc(CC(=O)Nc2cc(C(C)(C)C)sc2C#N)cn1 179552738 UNDQZGYPLCFIFY-UHFFFAOYSA-N 302.403 2.832 30 40 DFEB CC[C@H](C)c1ccc(S(=O)(=O)Nc2nn(C)cc2C#N)cc1 123411929 HXJGQKDQUXRJJZ-NSHDSACASA-N 318.402 2.606 30 40 DFEB COc1ncccc1NCc1cn(C)nc1-c1ccc(C#N)cc1 184885145 SYRYMWQGCUCAHN-UHFFFAOYSA-N 319.368 2.974 30 40 DFEB Cc1n[nH]c(=S)n1/N=C/c1ccc(O)c(Br)c1 45926739 BFNBHVCGGRYRID-LFYBBSHMSA-N 313.180 2.599 30 40 DFEB CC1(C)OB(c2ccc(NC(=O)c3ccccc3)nc2)OC1(C)C 204964818 YCUMVJXSFKYUAA-UHFFFAOYSA-N 324.189 2.633 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(Cl)cc1 4192750 JLCYMCKBZDAYBL-ZDUSSCGKSA-N 322.817 2.862 30 40 DFEB C=CCOc1ccc(CN(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2O3)cc1 108080358 QRBFPIYPTIVBIN-BRWVUGGUSA-N 301.386 2.777 30 40 DFEB N#CCCn1cc(C(=O)O)c(-c2cccc(Br)c2)n1 3410493 XOSCPOXWRVEGCB-UHFFFAOYSA-N 320.146 2.924 30 40 DFEB N#CC1(NC(=O)COC(=O)c2cc3ccccc3o2)CCCC1 4332592 VBEZMSHRHMSASG-UHFFFAOYSA-N 312.325 2.542 30 40 DFEB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCCC#N 6441292 TXBPKXSYAICECC-UKTHLTGXSA-N 318.354 2.702 30 40 DFEB O=c1c2ccccc2nc(N/N=C/c2ccccc2Cl)n1O 5443075 TYIUJXMQKUTAJB-RQZCQDPDSA-N 314.732 2.733 30 40 DFEB N#Cc1c(F)cccc1NCc1ccccc1Cn1cncn1 69351643 ZUPRHGAJUJIIJU-UHFFFAOYSA-N 307.332 2.949 30 40 DFEB Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)[nH]n1 17208303 SAGUFNOYZLINCE-ZCPHBQKFSA-N 310.386 2.813 30 40 DFEB N#Cc1cccc(SCC(=O)N2CCO[C@@H]3CCCC[C@H]32)c1 89780775 MDYOMTKBDFAVFY-HZPDHXFCSA-N 316.426 2.820 30 40 DFEB Cc1cccc(F)c1S(=O)(=O)N(CCC#N)CC(F)(F)F 195580463 BTHTZWSAUVXQQS-UHFFFAOYSA-N 324.299 2.601 30 40 DFEB C[C@@H]1C[C@@H](NC(=O)Cc2ccc(C#N)nc2)c2ccccc2O1 529448035 WBHLBNSLFXIZGA-MLGOLLRUSA-N 307.353 2.524 30 40 DFEB C=CCOCc1ncn2c1CN(Cc1csc(C)n1)CCC2 96259952 MTPYUSFTFFBCSG-UHFFFAOYSA-N 318.446 2.757 30 40 DFEB CCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96186049 CQAUMWHNDYXPBT-BZSNNMDCSA-N 300.402 2.717 30 40 DFEB N#Cc1cccnc1NC1CCN(C(=O)c2ccccc2F)CC1 48303371 NPYLFBXLVOKSSH-UHFFFAOYSA-N 324.359 2.809 30 40 DFEB C[C@@H](O)[C@H]1CCCN(c2ccc(Br)cc2C#N)C1 96008532 POUNLZZDPRVYQZ-MNOVXSKESA-N 309.207 2.918 30 40 DFEB N#Cc1c(Cl)c(Cl)nc(N2CCCNCC2)c1Cl 92777 HOPCRPJOSCCCFJ-UHFFFAOYSA-N 305.596 2.713 30 40 DFEB C=CCn1c(C)nnc1S[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 22082612 OTHSLVJQELNBCN-OUCADQQQSA-N 322.478 2.948 30 40 DFEB N#Cc1ccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c(F)c1 9236036 GNYLHMOHCMZULR-UHFFFAOYSA-N 300.245 2.963 30 40 DFEB CNC(=S)N/N=C1/CCCc2nc(-c3ccccc3)sc21 57778338 UAKNYWHPKYDNJK-PDGQHHTCSA-N 316.455 2.944 30 40 DFEB Cc1nc2ccccc2n1CC(=O)N(CCC#N)Cc1ccco1 58167732 SFOPUKAKICOBJS-UHFFFAOYSA-N 322.368 2.880 30 40 DFEB C#CCOc1cccc(NC(=O)c2ccc(CNC(C)=O)cc2)c1 71888142 AVEXPBWQYOSHLJ-UHFFFAOYSA-N 322.364 2.587 30 40 DFEB C[C@](C#N)(NC(=O)CN1CCSC2(CCCCC2)C1)C1CC1 96456393 PTJPFDICDHEPHL-MRXNPFEDSA-N 321.490 2.547 30 40 DFEB COCCN(Cc1ccsc1)C(=O)c1cccc(C#N)c1 42382150 QEBPPMRDKITHME-UHFFFAOYSA-N 300.383 2.909 30 40 DFEB COc1ccc(-c2ccc(/C=N/OC(C)=O)o2)c([N+](=O)[O-])c1 85346706 AVYQDNICQWWKNH-OVCLIPMQSA-N 304.258 2.760 30 40 DFEB CC1=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(C)=CC1=O 16807717 JVSAXGDHXOHVFU-DTQAZKPQSA-N 309.774 2.945 30 40 DFEB COc1ccc(/C=N/S(=O)(=O)c2ccc(OC)cc2)cc1 17107888 ULXMCGWGENXYIB-LFIBNONCSA-N 305.355 2.512 30 40 DFEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1cccs1 10326893 FOCRMUIWHBFGFQ-UHFFFAOYSA-N 319.773 2.528 30 40 DFEB Cc1cc(C(=O)NC2(C#N)CCCCC2)ccc1-n1cncn1 84101534 VDLVBASAZBXKIM-UHFFFAOYSA-N 309.373 2.532 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)cc1 4035665 TUYHAXDPQNIKOQ-INIZCTEOSA-N 309.300 2.829 30 40 DFEB C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](C)C2 9936443 QITDYENVKRWUSX-SNVBAGLBSA-N 311.389 2.642 30 40 DFEB CCCCCCCCNC(=O)CSc1nnc(N)s1 100953433 GARQALWBRPPTPD-UHFFFAOYSA-N 302.469 2.689 30 40 DFEB C#CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 12779104 GVHSUNOYDSGFQR-UHFFFAOYSA-N 301.349 2.902 30 40 DFEB COc1ccccc1NC(=S)N/N=C/C(=O)c1ccccc1 4460576 DYGUPXZDLKJXHM-GZTJUZNOSA-N 313.382 2.850 30 40 DFEB Cc1ccc(NC(=O)CNc2cccc(C#N)c2)c([N+](=O)[O-])c1 6785597 YPPPFFUDOVACBZ-UHFFFAOYSA-N 310.313 2.826 30 40 DFEB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1 7221950 SQXNAXLRBSPGHN-LBPRGKRZSA-N 323.352 2.769 30 40 DFEB CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 9419882 QXBFFNKSDRQRKO-DHDCSXOGSA-N 316.334 2.641 30 40 DFEB C[C@H](C#N)CNC(=O)c1ccc(-c2noc(C(F)F)n2)cc1 557045274 OBHCTDOIIBPJHJ-MRVPVSSYSA-N 306.272 2.564 30 40 DFEB C[C@H]1CC[C@@H](CO)CN1Cc1ccc(C#N)cc1Br 96496436 IVZCBADXBDQNET-WCQYABFASA-N 323.234 2.914 30 40 DFEB N#Cc1nn(-c2ccccc2F)nc1N1CCc2ccccc2C1 256046807 IEIWJCXMMDNIIY-UHFFFAOYSA-N 319.343 2.841 30 40 DFEB C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(N(C)C)cc1 14607472 JCLVRHCQOBGPPR-PIGZYNQJSA-N 323.400 2.612 30 40 DFEB COCc1nsc(N2CCC(C#N)(c3ccccc3)CC2)n1 1888903870 FPZOYQZVXZGTKI-UHFFFAOYSA-N 314.414 2.746 30 40 DFEB Cc1ncnc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)c1C 1776008067 WIEWWKPGXKSANH-MRXNPFEDSA-N 323.400 2.656 30 40 DFEB CCOC1(OCC)[C@@H](C(C)C)C(C#N)(C#N)C1(OCC)OCC 340809 MBIAQSTZPJECID-AWEZNQCLSA-N 324.421 2.844 30 40 DFEB Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccccc2C#N)c1 3401779 XASXPCCWUUXHSU-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB C=CCN[C@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O 6312939 FFKHMJLAYUEZQZ-LLVKDONJSA-N 317.172 2.551 30 40 DFEB CN(C)/C=C(\C(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O 103016387 ZDVZXGKOLIOHEW-FOWTUZBSSA-N 320.348 2.569 30 40 DFEB N#C[C@@H]1CCCC[C@H]1OC(=O)c1csc(-c2cnccn2)n1 76020543 JCBJLYVQEHSKKL-GXFFZTMASA-N 314.370 2.839 30 40 DFEB C=CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccoc1C 58227682 BLCFOEOECIVWNX-UHFFFAOYSA-N 312.369 2.533 30 40 DFEB COCCN(C(=O)/C=C/c1cscn1)c1ccc(C#N)cc1 72295971 GLZAZCRRQZIVBT-QPJJXVBHSA-N 313.382 2.708 30 40 DFEB CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 408590308 OTOWAWVKRRXCJV-YPTWJOLKSA-N 324.380 2.616 30 40 DFEB Cn1c(N/N=C/c2ccccc2)nc2sc3c(c2c1=O)CCC3 4793645 KRAXNCNXVYNIKJ-VCHYOVAHSA-N 324.409 2.930 30 40 DFEB C[C@@H](CC#N)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] 97107268 AQYOENVOSWHABE-QMMMGPOBSA-N 313.766 2.759 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C=O)[C@@H]2c2ccccc2)cc1 218054245 YBCNNWKCHORVCA-ULQDDVLXSA-N 300.379 2.750 30 40 DFEB COc1ccc2c(ccn2C/C(O)=N/c2nc(C3CC3)n[nH]2)c1 95480232 GEYVUZITBSUFQK-UHFFFAOYSA-N 311.345 2.934 30 40 DFEB C#Cc1ccc([C@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)OC)cc1 242592373 ORPNCHFOKMFFCL-RDTXWAMCSA-N 315.369 2.592 30 40 DFEB N#CCc1ccc(NC(=O)N2CCC(c3ncc[nH]3)CC2)cc1 72309822 GPRITQHGCYNSOK-UHFFFAOYSA-N 309.373 2.887 30 40 DFEB C=CCNC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1 48149052 VLSGAMZCNZBXLE-UHFFFAOYSA-N 309.369 2.924 30 40 DFEB CCn1cc(C(=O)/C=C/c2cccc(O[C@@H](C)C(=O)O)c2)cn1 58230417 LRERCFXEJQHKMH-GUOLPTJISA-N 314.341 2.651 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(F)c1 4657355 LSFWKRREDGLTLD-UHFFFAOYSA-N 303.224 2.997 30 40 DFEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(F)cc1F 7306634 KUMRKLIFGXAPOX-SNVBAGLBSA-N 322.336 2.876 30 40 DFEB COc1ccc(CN/N=C/c2ccc3c(c2)OCO3)cc1OC 20196102 OQODMBCWPGWNCB-VXLYETTFSA-N 314.341 2.556 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NC2CCCCC2)cc1 408709427 STZZASBLAGUQRZ-UHFFFAOYSA-N 302.374 2.639 30 40 DFEB O=C(NCC#CCN1CCc2ccccc2C1)c1cccc(F)c1 70641597 GAJCQFMCEWMZPP-UHFFFAOYSA-N 322.383 2.617 30 40 DFEB C=C(Cl)CNC(=O)N(C)C[C@@H]1CCN(Cc2ccccc2)C1 96440442 LCEZJAWOIGLYFJ-INIZCTEOSA-N 321.852 2.902 30 40 DFEB COc1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)c(OC)c1OC 95095954 CCUNHRNQFJPZPO-ISVAXAHUSA-N 322.279 2.731 30 40 DFEB CCC(=O)N1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 97096833 JICLHXGPBFMXMA-UHFFFAOYSA-N 311.307 2.636 30 40 DFEB ON=C1C(c2ccccc2)=Nc2ncnn2[C@@H]1c1ccccc1 252444379 NRSRWEZPLLUHSW-MRXNPFEDSA-N 303.325 2.832 30 40 DFEB C=CCn1c(SCC(=O)OCC)nnc1-c1ccccc1 14067765 SVTQXZPRXORBIW-UHFFFAOYSA-N 303.387 2.786 30 40 DFEB Cc1ccncc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4273439 XYMGEKZBLBKHIO-OVCLIPMQSA-N 301.262 2.652 30 40 DFEB N#Cc1ccc(CN2C[C@@H]3CN(c4ncccc4F)C[C@H]3C2)cc1 2086861427 NJKYIJNIKQHHTN-IAGOWNOFSA-N 322.387 2.661 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccc(F)c1 100103966 AWVORNMBFSSLOK-YFQFEKICSA-N 324.315 2.800 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CN1CCc2sccc2[C@H]1C 50276674 NJYQJORPMDOVNW-WBMJQRKESA-N 305.447 2.722 30 40 DFEB N#Cc1ncn(Cc2nc(-c3ccccc3)c3ccccc3n2)n1 32754562 NAOUXRUKUNIUSW-UHFFFAOYSA-N 312.336 2.808 30 40 DFEB N#Cc1c(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)sc2c1CCCC2 4177502 CNOGNNMMBHLQPU-LMHVJCSRSA-N 324.405 2.810 30 40 DFEB Cc1cccc(C2CC(=O)C(=C3N[C@H]4CCCC[C@H]4N3)C(=O)C2)c1 9287858 UZTZSRMELFDKNP-MQVJKMGUSA-N 324.424 2.726 30 40 DFEB CS(=O)(=O)/N=C(\O)c1cc2c(s1)-c1ccccc1CC2 42280331 CXRZEPIGJSAIPN-UHFFFAOYSA-N 307.396 2.778 30 40 DFEB CC(C)(C)C1=C2OC[C@H]3CO[C@]2(O3)C(C(C)(C)C)=C(O)C1=O 103556205 BFIZDXBBWJZEDW-XYZCENFISA-N 308.374 2.869 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2C(=O)O 20568354 XZVXEFPJOAAOGQ-UHFFFAOYSA-N 317.385 2.577 30 40 DFEB O=S(=O)(/N=C(\O)C1CCCC1)c1cccc2nsnc12 48519856 PVBCXGFSYGBCTA-UHFFFAOYSA-N 311.388 2.527 30 40 DFEB Cc1cccc(NC(=O)CCN[C@H](C)c2ccc(C#N)cc2)n1 97034464 JQWHAYLYCVKHEN-CQSZACIVSA-N 308.385 2.941 30 40 DFEB Cc1ccc(OCc2cccc(C(=O)NC[C@H](C)C#N)c2)cn1 79310216 GFVUNQYRHDVGHU-CYBMUJFWSA-N 309.369 2.859 30 40 DFEB COc1ccc2c(c1)c(-c1nc(N(C)C)ncc1C#N)cn2C 72390747 FEDITUKLORUNGM-UHFFFAOYSA-N 307.357 2.582 30 40 DFEB Cc1cc(S(C)(=O)=O)ccc1NCc1ccccc1C#N 79311346 CBGFDEFFKAJTKY-UHFFFAOYSA-N 300.383 2.882 30 40 DFEB O=C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(F)c1 225668796 STXLHHSOJAUSAI-HRCADAONSA-N 304.342 2.581 30 40 DFEB ON(C(F)(F)F)C(F)(F)C(F)(F)N(O)C(F)(F)F 95681877 NONRDSNPLHJJPO-UHFFFAOYSA-N 300.052 2.594 30 40 DFEB N#Cc1cccc(CNC(=O)N[C@@H]2CCO[C@@H]2c2ccccc2)c1 96446964 UKYVAHWJLQUPGR-QZTJIDSGSA-N 321.380 2.888 30 40 DFEB C=CCOC[C@H]1CCC[C@@]12CN(C(=O)c1ccc(C)o1)CCO2 247947284 WSSWQAXSYJZPMO-CRAIPNDOSA-N 319.401 2.802 30 40 DFEB CCN(CC)c1ccc(/N=C2/C=CC(=O)C=C2NC(C)=O)cc1 18155263 QEMWVIPKCBERGK-JZJYNLBNSA-N 311.385 2.764 30 40 DFEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1cc(C#N)ccc1F 69920246 MLJLQACAJZVTMC-ROUUACIJSA-N 315.392 2.673 30 40 DFEB COc1cccc(CN(C)C(=O)c2ccc(C#N)cc2)c1OC 5510226 FTLCFIVVALRJPK-UHFFFAOYSA-N 310.353 2.848 30 40 DFEB CCc1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1 6638532 IZRVTRUTSUSXCA-UHFFFAOYSA-N 308.337 2.916 30 40 DFEB C[C@H](Nc1cnn(C(C)(C)C)c1)C(=O)NC1(C#N)CCCCC1 97377255 VVLQWNMBEVJRNI-ZDUSSCGKSA-N 317.437 2.781 30 40 DFEB N#Cc1ccnc(NC[C@H]2CCc3ccccc3N2)c1[N+](=O)[O-] 95414911 XRYDTPQHNDVIKC-CYBMUJFWSA-N 309.329 2.700 30 40 DFEB C#Cc1cc(F)c(NC(=O)N(C)Cc2cc(C)on2)c(F)c1 95977127 VJJXJUQMYRUHOS-UHFFFAOYSA-N 305.284 2.906 30 40 DFEB C=CCN(CC=C)C(=O)c1cc(C)nc(N2CCCCC2)n1 72239838 IRAMUWBODKFODS-UHFFFAOYSA-N 300.406 2.590 30 40 DFEB CN(C)CCCN(CCC#N)C(=O)Nc1ccc2[nH]ccc2c1 86284906 SNDWULBJPQEZQH-UHFFFAOYSA-N 313.405 2.867 30 40 DFEB CCC(CC)n1nc(/C(O)=N/S(=O)(=O)CC(C)C)cc1C 96494219 VZCRCIDWZLPRSC-UHFFFAOYSA-N 315.439 2.843 30 40 DFEB Cc1nnn(/N=C(/OC(=O)c2ccccc2)c2ccccc2)c1C 17014227 MZBTYPBDLLSKQZ-LVZFUZTISA-N 320.352 2.962 30 40 DFEB Cc1ccc(NC(=O)CO/N=C(\N)c2cccs2)cc1Cl 50512716 AIZLLHBMBJGAMQ-UHFFFAOYSA-N 323.805 2.986 30 40 DFEB Cc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)on1 24507298 CEAMRZZWDUSTSX-UHFFFAOYSA-N 308.259 2.783 30 40 DFEB CN(CC(=O)N(C1CCCCC1)C1CC1)c1ccc(C#N)cn1 58299237 WXRMWIMPVCBRRD-UHFFFAOYSA-N 312.417 2.713 30 40 DFEB N#CCc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1 12800006 MERNLOCQCNJEJM-UHFFFAOYSA-N 313.382 2.573 30 40 DFEB CN(C[C@H](O)c1ccc(F)cc1)c1ccc(C#N)cc1[N+](=O)[O-] 69737194 HBXYQQOVIYLURI-INIZCTEOSA-N 315.304 2.775 30 40 DFEB COc1ccc(/C=C/C(=O)c2c(C)nn(C)c2C)c(OC)c1 64926324 HXSOFLSYZISFAN-VQHVLOKHSA-N 300.358 2.950 30 40 DFEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(Cl)s1 409341173 DCYYRGOOFVKWOG-UHFFFAOYSA-N 305.746 2.699 30 40 DFEB N#Cc1c(-c2ccco2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O 66088637 RKLKPVUMSFPCQI-UHFFFAOYSA-N 306.277 2.902 30 40 DFEB N#Cc1nnc2ccccc2c1NCCc1ccc(O)c(O)c1 72313920 PHEHKDMLWYKWOT-UHFFFAOYSA-N 306.325 2.567 30 40 DFEB C=CCCS(=O)(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1 95984238 KFOXIVKARGBLJM-ZIAGYGMSSA-N 315.822 2.666 30 40 DFEB Cn1cc(/C=C/C(O)=N/c2nc3ncccn3n2)c2ccccc21 74723525 YPRDIOYNTUWMEP-BQYQJAHWSA-N 318.340 2.917 30 40 DFEB Cc1cc(C)c(C#N)c(N2CCC(OC3CCOCC3)CC2)n1 77227051 NZPOSAYBUQQXFR-UHFFFAOYSA-N 315.417 2.735 30 40 DFEB COc1cc2c(cc1OC)/C(=N/Nc1ccccc1C)C(=O)N2 223736663 CNZFVQYNBZFFAL-UHFFFAOYSA-N 311.341 2.781 30 40 DFEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccnc1 808048 YBCYLXRCPDEWHS-MRXNPFEDSA-N 308.337 2.879 30 40 DFEB CCn1cc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1 2766524 LDGBIGLMMYPUIA-RYUDHWBXSA-N 324.310 2.940 30 40 DFEB CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCC/C2=N\O)N1O 13098282 GZPXOZCSZNZVLW-AYYGCFCKSA-N 309.391 2.631 30 40 DFEB C#CCNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 14245921 VGWCLRUGPRJDDY-UHFFFAOYSA-N 307.378 2.964 30 40 DFEB CC(C)(C)N1C[C@@H](C(=O)Nc2ccc(C#N)c(Cl)c2)CC1=O 8219193 MACQEFNAVFKFLT-NSHDSACASA-N 319.792 2.797 30 40 DFEB CC(=O)NC(C)(C)/C(N)=N/OCc1c(Cl)cccc1Cl 78670538 XMCYZOHUKSGOIC-UHFFFAOYSA-N 318.204 2.697 30 40 DFEB CSCCN(C)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 89346426 HLRDTNIRYSFFDD-UHFFFAOYSA-N 302.359 2.814 30 40 DFEB CCNC(=S)N/N=C\c1cc(C)n(-c2ccccc2)c1C 34877369 PGBQYCTZRLDSSP-WQRHYEAKSA-N 300.431 2.912 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](C=O)[C@@H]2c2ccccc2)cc1 218054403 YBCNNWKCHORVCA-IKGGRYGDSA-N 300.379 2.750 30 40 DFEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccc(Cl)cc1 225861102 RMNYUEVDEMPWNC-UHFFFAOYSA-N 302.765 2.796 30 40 DFEB Cc1cc([C@@]2(C)NC(=O)N(Cc3ccccc3C#N)C2=O)c(C)o1 58225427 CHQFDEDDRMHPBZ-GOSISDBHSA-N 323.352 2.735 30 40 DFEB CC(C)(CNc1cc(C#N)ncn1)c1ccc(F)cc1Cl 568712406 PQRYETYAIGMQJX-UHFFFAOYSA-N 304.756 3.530 30 40 DFEB CN(CC(=O)Nc1c(C#N)oc2ccccc12)Cc1ccco1 40473977 GMYIGGSYXQTEPX-UHFFFAOYSA-N 309.325 2.968 30 40 DFEB N#Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 7036942 NHOHQIAXYOZEDC-CXUHLZMHSA-N 321.311 2.790 30 40 DFEB COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(O)c1O 13068667 BWFGBEBTKQJSKY-AATRIKPKSA-N 315.281 2.911 30 40 DFEB Cc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(C[C@@H](C)CC1=O)N2 14608156 JXLSHZHTNXJRQM-ABKXIKBNSA-N 312.348 2.994 30 40 DFEB Cc1cccc(N/N=C/Cc2nnnn2-c2ccccc2)c1C 5419225 GQGODMGCLVYFHK-LDADJPATSA-N 306.373 2.920 30 40 DFEB C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccccn1 40527977 CGOSXHOSTZZYBG-JTQLQIEISA-N 321.789 2.646 30 40 DFEB N#Cc1c(OCC(=O)O)nc(C2CCCCC2)c2c1CCC2 32092922 GGDWDESEHYFLCZ-UHFFFAOYSA-N 300.358 2.953 30 40 DFEB Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCCC3 751874 OWVGVVOYIDEFFC-UHFFFAOYSA-N 310.386 2.518 30 40 DFEB N#CC[C@@H]1C[C@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]3C3C5[C@H]4[C@H]4O[C@@H]4[C@@H]5[C@@H]1[C@@H]32 104293300 MRCSKTQHXVZKJE-SNUKTAEOSA-N 306.409 2.837 30 40 DFEB Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)o1 3439876 VFSYZVLBNHJAIU-UHFFFAOYSA-N 318.716 2.909 30 40 DFEB CCOc1ccc(-c2nc(SCC)[nH]c(=O)c2C#N)cc1 27788742 RJBGLCGROHVDRW-UHFFFAOYSA-N 301.371 2.819 30 40 DFEB N#Cc1ccc(NC[C@@H](CO)Cc2ccccn2)cc1Cl 84609879 ZONUBWOGLJCHGV-LBPRGKRZSA-N 301.777 2.870 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCc2cccs2)cc1 408708673 KLLISHOVJXQKTG-UHFFFAOYSA-N 316.382 2.568 30 40 DFEB CCn1cc(/C(O)=N/S(=O)(=O)CCC(C)C)c(C(C)C)n1 77944213 LDOHAFJEFNDVFW-UHFFFAOYSA-N 315.439 2.707 30 40 DFEB CC(C)(C)[C@@H](O)CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 78253713 GGTSCOWUQJEMJW-AWEZNQCLSA-N 314.345 2.834 30 40 DFEB N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)Nc2ccccc2O3)cc1 225479764 CLNJGDYGFALOEM-RDJZCZTQSA-N 319.364 2.532 30 40 DFEB biogenic,in-vitro COc1ccccc1O[C@@H](C)CNC(=O)c1cccc(CC#N)c1 81098860 DCWGWRLDRBWUMA-AWEZNQCLSA-N 324.380 2.959 30 40 DFEB CCNC(=S)N/N=C(\C)c1ccccc1Br 5784307 ONGDSHGPZVFYAG-RIYZIHGNSA-N 300.225 2.657 30 40 DFEB CC/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(O)cc1 5640231 UKMGZQURHAAVTO-MSUUIHNZSA-N 318.398 2.793 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H](CC)CO)[C@H]3C[C@H]12 12882830 MYEOACLALNDWBH-JCIRTYSKSA-N 321.461 2.661 30 40 DFEB CCCCCCCCC(S(=O)(=O)CC)S(=O)(=O)CC 1703802 YMDPMKLXXSICCS-UHFFFAOYSA-N 312.497 2.933 30 40 DFEB COc1cccc(CN(C)CC(=O)Nc2ccc(C#N)cc2)c1 3584132 LIMYLPNIOCOQQR-UHFFFAOYSA-N 309.369 2.637 30 40 DFEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3C[C@H]4[C@H]5CC[C@@H]3[C@@H]5[C@@H]42)cc1 104291427 ZAKGZFLBUUMGST-ZQAIGRKTSA-N 304.411 2.991 30 40 DFEB O=C1N[C@@H](c2cccc(F)c2)C(C(=O)c2cccs2)=C1O 1443859 CHMGPXCGWLYTAE-LBPRGKRZSA-N 303.314 2.753 30 40 DFEB COP(=O)(OC)c1nc(C)oc1N/N=C/c1ccc(C)cc1 27025091 ZUKNMVAWRAACJA-OQLLNIDSSA-N 323.289 2.849 30 40 DFEB Cc1nc(C)n([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n1 72235543 KCPOJTLAYSDIOY-HNNXBMFYSA-N 315.421 2.533 30 40 DFEB O/C(Cc1ccc2c(c1)CCO2)=N\c1nc(C(F)(F)F)n[nH]1 45571853 WTRRNEXSOBGJGY-UHFFFAOYSA-N 312.251 2.589 30 40 DFEB Cc1ccc(C(=O)C2CCN(CCn3cc(C#N)cn3)CC2)cc1 71913992 MFVDVVRNGNFOJL-UHFFFAOYSA-N 322.412 2.658 30 40 DFEB COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2cccs2)c1 4453180 SQWLABPJHLMXKZ-ZDUSSCGKSA-N 315.350 2.623 30 40 DFEB C[C@H]1C(c2cccs2)=[N+]([O-])[C@@](C)(C(=O)c2cccs2)N1O 5477618 APRFEXFDNANUOU-XPTSAGLGSA-N 322.411 2.801 30 40 DFEB COCCOc1ccc(F)cc1NC(=O)c1ccc(C#N)cc1 66432496 QXLIFGIMTGJWIE-UHFFFAOYSA-N 314.316 2.975 30 40 DFEB CCCCCCCc1c(O)nc(SCCN(C)C)[nH]c1=O 17527442 OJTBXBHJBYZDIZ-UHFFFAOYSA-N 313.467 2.642 30 40 DFEB COc1ccccc1CN1CCN(c2nc(C)ccc2C#N)CC1 161159383 DAUCHPATIRGCFB-UHFFFAOYSA-N 322.412 2.593 30 40 DFEB CCOC(=O)C(C(=O)OCC)[C@H]1CC[C@@]2(C)CCC(=O)C=C2C1 1762777 GVNFKBBPEAGHCK-SGTLLEGYSA-N 322.401 2.825 30 40 DFEB CN(Cc1nccn1C)c1ccc(Br)cc1C#N 97083765 SVMIKUGXPVVOQC-UHFFFAOYSA-N 305.179 2.691 30 40 DFEB N#Cc1ccc(C(=O)c2ccc(CN3CCOCC3)cc2)cc1 43210828 RCNDPYZIALOUMJ-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB C#CCOc1cc(F)ccc1NC(=O)c1ccc2[nH]cnc2c1 76088050 DGKQSSYISSAIJN-UHFFFAOYSA-N 309.300 2.966 30 40 DFEB CCOc1ccc(CCC(=O)N[C@@]2(C#N)CCSC2)cc1 58393847 HJCKSDOMKFVYLS-MRXNPFEDSA-N 304.415 2.533 30 40 DFEB C=CCn1c(SCC(=O)NCCC)nnc1-c1ccccc1 3485258 GVOIAEGGSBOYCA-UHFFFAOYSA-N 316.430 2.749 30 40 DFEB C=CCn1c(SCc2ccno2)nc2sccc2c1=O 69809059 NSXBMYVVYSVJLI-UHFFFAOYSA-N 305.384 2.924 30 40 DFEB N#Cc1cccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)c1 15335624 JMKULGAHDQNZHX-UHFFFAOYSA-N 318.741 2.851 30 40 DFEB Cc1ccccc1CN(C)C(=O)C(=O)Nc1ccc(CC#N)cc1 80252811 CZMWSWNYNIDLEL-UHFFFAOYSA-N 321.380 2.658 30 40 DFEB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1N 9469761 CWDKHEHYDPWHRM-GFCCVEGCSA-N 323.352 2.633 30 40 DFEB C[C@@](C#N)(NC(=O)CN1CCSC2(CCCCC2)C1)C1CC1 96456394 PTJPFDICDHEPHL-INIZCTEOSA-N 321.490 2.547 30 40 DFEB N#Cc1csc([C@H]2NC3(CCCC3)C(=O)N2CC2CC2)c1 95408381 SAOWAKPEUXYFTN-AWEZNQCLSA-N 301.415 2.773 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OC)C1=O 409094790 GCAGUWBBRFMHQO-FMIVXFBMSA-N 305.355 2.926 30 40 DFEB COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cn2)cc1OC 408919490 AABOFHDDMSHUMK-BQYQJAHWSA-N 318.760 3.561 30 40 DFEB C[C@@H](c1ccco1)N(C)C(=O)NCCOc1ccc(C#N)cc1 96440868 WAWJRWVTWVDLPJ-ZDUSSCGKSA-N 313.357 2.933 30 40 DFEB COc1ccc(C[C@H]2CCCCN2c2ccnc(C#N)n2)cc1 585140414 DJMPAMNPHJBRFL-OAHLLOKOSA-N 308.385 2.958 30 40 DFEB C=CCOc1cccc(NC(=O)NCCCn2ccnc2)c1 55088742 LTOSUTHTYKNBSH-UHFFFAOYSA-N 300.362 2.660 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)Nc1cc(C(C)C)no1 23869833 XOAGCYWNRCGKEW-UHFFFAOYSA-N 315.329 2.696 30 40 DFEB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)c1 3555417 QCCWPZFYSFCBOS-UHFFFAOYSA-N 321.380 2.886 30 40 DFEB C=CCSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 4167875 RAOJNSUTRQQPDD-GFCCVEGCSA-N 302.399 2.854 30 40 DFEB CCOC(=O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 7891994 PJKUPEULXQQNEH-DJKKODMXSA-N 310.313 2.597 30 40 DFEB N#Cc1ccc(O[C@@H](C(N)=O)c2ccc(F)cc2)c(Cl)c1 11119804 LCMRMTWXYBHKEE-CQSZACIVSA-N 304.708 2.956 30 40 DFEB CC(C)Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2 13510364 IHWVPYTWCXZVCB-UHFFFAOYSA-N 317.433 2.797 30 40 DFEB CC(=O)c1cnn(-c2cc(Oc3ccc(C#N)cc3)ncn2)c1C 5345839 XNBYQPMLLYTWMN-UHFFFAOYSA-N 319.324 2.837 30 40 DFEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc(C)oc2C)n1 7986055 ASCRLFCPPILCBH-GFCCVEGCSA-N 318.354 2.695 30 40 DFEB CC(=O)c1ccc(OCC(=O)Nc2ccc(OCC#N)cc2)cc1 23149809 FWFURFPLYSEXNH-UHFFFAOYSA-N 324.336 2.809 30 40 DFEB COc1ccc(NC(=O)[C@H]2CCCN2c2ncccc2C#N)cc1 71904108 ZPQOMTYFXDBZLG-MRXNPFEDSA-N 322.368 2.569 30 40 DFEB C[C@H](OC[C@@H]1CCCO1)C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665262 IXXIGVVYKKZVGH-JSGCOSHPSA-N 319.405 2.637 30 40 DFEB N#CCCCS(=O)(=O)N[C@H]1CCCC[C@@H]1Oc1ccccc1 95959213 HBFUMZQMKDNXCM-HOTGVXAUSA-N 322.430 2.600 30 40 DFEB Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3)C2=O)c1 408526502 CMAYOCPDZZVYQT-OAHLLOKOSA-N 321.336 2.597 30 40 DFEB C=C[C@H](C/C(O)=N/S(=O)(=O)N1CCCC1)c1ccccc1 95443161 QETUTRBJKAFRDN-CYBMUJFWSA-N 308.403 2.643 30 40 DFEB COc1ccc(Br)cc1/C=N\Nc1ocnc1C#N 94992862 HYJPXYULSZIHND-SOFYXZRVSA-N 321.134 2.763 30 40 DFEB C/N=c1/scc(-c2ccccc2OC)n1/N=C/c1ccc[nH]1 103461417 XSWQXHCJZNNJMX-ZXCIZDMLSA-N 312.398 2.966 30 40 DFEB N#C[C@H](C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccccc1 16523800 DECNQQMGXULDEO-CQSZACIVSA-N 323.743 2.806 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)Cc1ccc(Br)cc1 42296353 LHZIKGRAOWTONU-NSHDSACASA-N 309.207 3.000 30 40 DFEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)/C=C/c1cccs1)CCO2 107720907 XBBVKASIBJRPOE-RIMOFGSCSA-N 319.426 2.722 30 40 DFEB C=CCNC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)n[nH]1 7456103 SKADQIQHFZQPFK-LLVKDONJSA-N 302.403 2.563 30 40 DFEB CCOc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O 409068819 ITLOCGKTJAKFSY-CXUHLZMHSA-N 302.290 2.540 30 40 DFEB C=CCN1CC[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1=O 96224158 PKDJXZYRYFUTNL-SFHVURJKSA-N 302.393 2.826 30 40 DFEB COCCN(C(=O)c1ccc(Cl)cn1)c1ccc(C#N)cc1 96425385 ZSUNFCDDUFZLGL-UHFFFAOYSA-N 315.760 2.900 30 40 DFEB CC(=O)Nc1ccc([C@@H]2OC(=O)C(O)=C2C(=O)C=C(C)C)cc1 5423670 CHKMQSVCGGPQPN-INIZCTEOSA-N 315.325 2.590 30 40 DFEB C[C@H]1CCC[C@@H](C)N1C1=NC2(CCCCC2)[C@H](C#N)C(=O)N1 14163075 DOGNENPWTOWWML-HZSPNIEDSA-N 302.422 2.578 30 40 DFEB C=CCOC(=O)/C(=C/c1ccc(O)cc1)NC(=O)c1ccccc1 16309615 OQDHWIJOQJREJX-LGMDPLHJSA-N 323.348 2.892 30 40 DFEB COC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C 17162582 LHIKRLBCLMJVIC-NTCAYCPXSA-N 310.310 2.963 30 40 DFEB C/C(=N\O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 5392732 SXJKWXXYWIRQAU-FOWTUZBSSA-N 304.371 2.994 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1csc(-c2ccccc2Cl)n1 100752491 HPXILOJXBHLVLC-VIFPVBQESA-N 319.773 2.532 30 40 DFEB CCOc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1 6935049 XQIUKPITFNVMKN-VCHYOVAHSA-N 316.430 2.660 30 40 DFEB Cc1cc(C)n([C@H]2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)n1 72235707 DUCOHOHJBMRQSS-INIZCTEOSA-N 323.400 2.552 30 40 DFEB C=CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21 100287848 IYJSNUYODUTUBS-PFONDFGASA-N 306.412 2.596 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2cc(C)on2)n1 12965120 JLHUOHDSUUJORF-UHFFFAOYSA-N 302.359 2.597 30 40 DFEB C=CCN(CC=C)S(=O)(=O)c1ccc(Br)s1 13939940 IOCDQZAVCVOPBU-UHFFFAOYSA-N 322.249 2.873 30 40 DFEB COc1cc(C#N)ccc1Oc1nc2ccccn2c1[N+](=O)[O-] 65593837 FTEXVUNKQDRHSL-UHFFFAOYSA-N 310.269 2.915 30 40 DFEB CCS[C@H]1CCCC[C@@H]1NCC(=O)NC1(C#N)CCCCC1 97165599 WVTFAEPDFYUJPO-GJZGRUSLSA-N 323.506 2.983 30 40 DFEB N#Cc1cc(CN[C@@H](CC(N)=O)C2CCCCC2)ccc1F 97111058 YPAHZJUDCMLSNC-INIZCTEOSA-N 303.381 2.611 30 40 DFEB CC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2C(F)(F)F)C1 89954664 TWPHDENVVWUTMQ-GFCCVEGCSA-N 311.307 2.682 30 40 DFEB COc1ccccc1Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 225883334 TYYARUTXOZIXKY-CYBMUJFWSA-N 313.357 2.922 30 40 DFEB O=C(/C=C/N1CCN(c2ccccc2)CC1)c1ccccc1O 96137226 QXSGJLSSEKEBCQ-ZHACJKMWSA-N 308.381 2.911 30 40 DFEB C=CCN1CCC(NCc2cnc(C)n2-c2ccccc2)CC1 96460025 SGYXCWHAYPFAHK-UHFFFAOYSA-N 310.445 2.921 30 40 DFEB CC1(C)C/C(=N/O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 1309641 RPUNRBFUGUBOBN-ALRNZDJHSA-N 321.377 2.625 30 40 DFEB CC#C[C@](O)(C(=O)O[C@@H]1C[C@H](C)N(C)C(C)(C)C1)C1CCCC1 5601250 BQMGCDFTZFMGQF-ZSZQSSIHSA-N 321.461 2.736 30 40 DFEB N#Cc1ccc(OCCOC(=O)c2ccc3c(c2)OCO3)cc1 22139984 AAMUFGSYFIGCBQ-UHFFFAOYSA-N 311.293 2.523 30 40 DFEB CCn1nnc2cc(C(=O)OCc3ccccc3C#N)ccc21 12214881 GVZRSWMBWHKJFL-UHFFFAOYSA-N 306.325 2.680 30 40 DFEB Cn1nccc1C1CCN(Cc2cn3ccccc3c2C#N)CC1 58331378 YAIMZJQKPSGZSP-UHFFFAOYSA-N 319.412 2.924 30 40 DFEB N#CCn1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 4739378 MBHMIJVUUFCCJN-DJKKODMXSA-N 320.312 2.914 30 40 DFEB CC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1 7051597 NAFZPULGKCPSMQ-UHFFFAOYSA-N 311.366 2.887 30 40 DFEB C#CCOc1ccc(CN2CCc3ccccc3[C@H]2CO)cc1 93455507 KQQHDZHGYYHBRZ-HXUWFJFHSA-N 307.393 2.790 30 40 DFEB CC(C)(CNCc1cccc(C#N)c1)NC(=O)OC(C)(C)C 83475285 FBNGWANZXUEFQY-UHFFFAOYSA-N 303.406 2.951 30 40 DFEB N#Cc1ccc(C(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)cc1 69350049 HYHIWAVPMWFWLJ-UHFFFAOYSA-N 321.384 2.574 30 40 DFEB C=CCN/C(=N\Cc1cccs1)NC[C@@H]1CCN(C(C)C)C1 69617310 IFCJACCNCSCPSW-HNNXBMFYSA-N 320.506 2.700 30 40 DFEB Cc1c[nH]cc1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 71808709 IJDYUVRPXGBFBG-UHFFFAOYSA-N 322.412 2.543 30 40 DFEB COCCOc1ccc(C#N)cc1NC(=O)c1occc1C 97106971 ATPOMKZWWPZNAK-UHFFFAOYSA-N 300.314 2.737 30 40 DFEB CCOP(=O)(OCC)c1cn(-c2ccccc2)c(C#N)c1N 35673075 LYNLUBHHDYNKBC-UHFFFAOYSA-N 319.301 2.823 30 40 DFEB COc1cccc2c1O[C@H](C)C(=O)N(c1cccc(C#N)c1)C2 75165520 UXCOOPWJCNPXGR-GFCCVEGCSA-N 308.337 2.881 30 40 DFEB CC/C=C(C)/C(O)=N/S(=O)(=O)c1cc(OC)ccc1OC 96404477 TYTQYCCVOPYAJO-UXBLZVDNSA-N 313.375 2.705 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 13572216 AKFHCKXNAMBAKX-WVEXTXKBSA-N 319.364 2.699 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1C(=O)O 100005532 BLZHUECAIOIEOD-XDJHFCHBSA-N 322.324 2.575 30 40 DFEB O=[N+]([O-])c1cccc(/C=N/S(=O)(=O)CCc2ccccc2)c1 66244 RSAKKXZEZKWZIA-FOWTUZBSSA-N 318.354 2.586 30 40 DFEB CN(C)C(=O)c1cccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1 32923607 CRHXDLHTUDXJPQ-UHFFFAOYSA-N 311.297 2.961 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCc2sccc2C1 12215226 YGTCXCIOEJKFIC-GFCCVEGCSA-N 312.394 2.972 30 40 DFEB CCN(CC)C(=O)[C@H](C#N)C(=O)/C=C(\C)c1ccc(F)cc1 103682117 FQSLJYFXWFWJTA-HBIYDYFMSA-N 302.349 2.806 30 40 DFEB CCCCCCCCOC(=O)NCCCC[C@@H](N)C(=O)O 104199720 ARYQWVKPOYFAII-CYBMUJFWSA-N 302.415 2.655 30 40 DFEB CCN(CC(=O)NCc1cccs1)Cc1cccc(C#N)c1 12793808 HSKSIKGHMKIYTC-UHFFFAOYSA-N 313.426 2.758 30 40 DFEB C=C(C)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 48398047 KDTRVKRLZVCVJY-UHFFFAOYSA-N 312.460 2.924 30 40 DFEB NC(N)=N/N=C/c1ccccc1OCc1ccc(Cl)cc1 4672479 QLZIJPLTRJOVDN-DJKKODMXSA-N 302.765 2.526 30 40 DFEB CN(C(=O)COC(=O)Cc1cccs1)C1(C#N)CCCCC1 9586774 QWPHNDMMJVIUFN-UHFFFAOYSA-N 320.414 2.519 30 40 DFEB N#Cc1ccc(NCCCC(=O)N2Cc3ccccc3C2)nc1 71902760 JUGCZNHZARKYCH-UHFFFAOYSA-N 306.369 2.688 30 40 DFEB N#CCCN(CCC#N)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F 71903827 ZPIASDUTGNWLMA-KGLIPLIRSA-N 303.312 2.724 30 40 DFEB COc1ccc(/C=N/O)c(OCC(=O)Nc2cccc(C)c2)c1 409059672 WOAXAAKHHSOPMC-VCHYOVAHSA-N 314.341 2.829 30 40 DFEB C#CCN1CCC(C(=O)Nc2cc(Cl)c(Cl)cn2)CC1 72530571 BOLGJVRTGJKLKF-UHFFFAOYSA-N 312.200 2.672 30 40 DFEB N#CCCCS(=O)(=O)N[C@@H]1CCCC[C@H]1Oc1ccccc1 95959214 HBFUMZQMKDNXCM-HZPDHXFCSA-N 322.430 2.600 30 40 DFEB C=CCNC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(C)cc1 32907390 PFVOAMSPHABGTG-INIZCTEOSA-N 317.433 2.511 30 40 DFEB CN(Cc1ccc(F)c(C#N)c1)[C@H](CC(N)=O)c1ccccc1 390834238 UZEFPKODUNSQKA-QGZVFWFLSA-N 311.360 2.746 30 40 DFEB Cc1nn(CC(=O)Nc2ccc(CC#N)cc2)c(C)c1Cl 112164 DWVHDWFEDCMOMI-UHFFFAOYSA-N 302.765 2.858 30 40 DFEB N#Cc1ccc(C(=O)O)nc1/C=C/c1ccc2c(c1)OCCO2 31732993 XFXJBBVNYGAXLF-DAFODLJHSA-N 308.293 2.593 30 40 DFEB N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C/c1ccco1 102727264 VEWZUEZPXOBCLG-UCTOFYTJSA-N 307.313 2.752 30 40 DFEB CN(c1cccc(C#N)c1)S(=O)(=O)c1cccc2ncccc12 58264303 YHNDROPNDKGLDX-UHFFFAOYSA-N 323.377 2.932 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN(c3cccc(F)c3C#N)C2)n1 69697945 VZQXMJBVRJFJII-AWEZNQCLSA-N 313.380 2.822 30 40 DFEB C=CCNC(=O)[C@@H](C)N1CCC(Nc2ccc(C)cc2)CC1 65594474 GALQHNDJIZPAPH-OAHLLOKOSA-N 301.434 2.562 30 40 DFEB N#Cc1c(F)cccc1N1CCCN(c2nccs2)CC1 71830475 NOQBIMTYKBXRFN-UHFFFAOYSA-N 302.378 2.871 30 40 DFEB Cc1cc(C)n(C/C(O)=N/c2nc(-c3ccccc3F)n[nH]2)n1 71890762 KGQZBPRUNNGBIZ-UHFFFAOYSA-N 314.324 2.712 30 40 DFEB CCCNc1ccc(C#N)cc1NC(=O)CCCC(=O)N(C)C 89960221 FCEQLZDQZMJYSL-UHFFFAOYSA-N 316.405 2.577 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1c(C)noc1C)C2 96039605 SCICPNYKZJMYTH-ZWKOTPCHSA-N 320.433 2.865 30 40 DFEB N#Cc1ccncc1N1CCN(c2nsc3ccccc23)CC1 1889166621 IRFHIBCMIOVOSY-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB N#Cc1ccc(N2CCN(c3ccc(F)cc3F)CC2)cn1 866216932 JALYMOFWVQBVFV-UHFFFAOYSA-N 300.312 2.558 30 40 DFEB N#Cc1c(N)sc2c1CCN(c1cnc3ccccc3n1)C2 40489123 TZOXKDZLRWRJMK-UHFFFAOYSA-N 307.382 2.708 30 40 DFEB CN(C)CCN(Cc1cccnc1)C(=O)Nc1cccc(C#N)c1 47338106 JCNICVPTGOSRST-UHFFFAOYSA-N 323.400 2.549 30 40 DFEB CN1CCN(/C=N/c2sc3c(c2C#N)CCCCC3)CC1 37868857 FCMGAQVDVZZVMS-LDADJPATSA-N 302.447 2.796 30 40 DFEB COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ccc(C#N)cc1 83168410 POVIKZBZQCFALW-GOSISDBHSA-N 319.364 2.776 30 40 DFEB C=CCOc1ccccc1[C@@H]1NC(N)=Nc2nc3ccccc3n21 7127376 YMKFCLSWIMJRHX-MRXNPFEDSA-N 319.368 2.697 30 40 DFEB COc1ccccc1[C@@H](Nc1ccc(C#N)cn1)c1nccn1C 9318963 OROCMCBFCRAMQN-QGZVFWFLSA-N 319.368 2.897 30 40 DFEB C#CCN(Cc1cccc(C)n1)C(=O)c1cccc([N+](=O)[O-])c1C 72303816 UTLKQVVLWQQUHY-UHFFFAOYSA-N 323.352 2.882 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)[C@@H](OC)c1ccccc1 95453915 LEUHEBQUFOVDSL-RDJZCZTQSA-N 310.353 2.764 30 40 DFEB CCOc1cc(Cl)ccc1C(=O)N[C@@]1(C#N)CCSC1 95995886 MSJMBHNXAPMQKZ-CQSZACIVSA-N 310.806 2.868 30 40 DFEB CCCN(C)S(=O)(=O)/N=C(\O)CCc1ccc(Cl)cc1 89955534 SDPXACQIKFAUAD-UHFFFAOYSA-N 318.826 2.816 30 40 DFEB COC(=O)[C@](C)(CN[C@@H]1CCC[C@H](C#N)C1)c1ccccc1 194843725 SXJPNFLYRQIQCA-YXJHDRRASA-N 300.402 2.789 30 40 DFEB N#Cc1c(OCc2ccccc2)nn(Cc2ccccc2)c1N 225838764 PZHSRDGNIBYCBW-UHFFFAOYSA-N 304.353 2.964 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1nccs1)C2 96050002 ZXLHCHFZPJXUKE-MRXNPFEDSA-N 305.447 2.676 30 40 DFEB N#CCc1cccc(C(=O)NCc2ccnc(OCC3CC3)c2)c1 67338302 MWQWOANUCFCIKA-UHFFFAOYSA-N 321.380 2.866 30 40 DFEB N#CC1(C(=O)Nc2ccc(I)cc2)CC1 156841022 CBWHDVDSVWTOLY-UHFFFAOYSA-N 312.110 2.533 30 40 DFEB COc1cc(O)c(/C=N/N=C/c2ccccc2O)c(OC)c1 1709524 SHAZDWIAYQQWJJ-BEQMOXJMSA-N 300.314 2.568 30 40 DFEB Cc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1 23450744 MCPLJUOMLIPKRC-UHFFFAOYSA-N 323.396 2.808 30 40 DFEB CN(Cc1cccc(C#N)c1)S(=O)(=O)c1ccccc1F 30522431 SLKKPSSAPRZYTO-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB CCOC(=O)c1oc2ccc(/C=N/CCO)c(Cl)c2c1C 2489697 NAFNOTDWXCEPFC-CAOOACKPSA-N 309.749 2.983 30 40 DFEB C[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(C)CC2)CC(C)(C)C1 26781453 GIYLELCMDHKFKH-PMPSAXMXSA-N 314.539 2.764 30 40 DFEB C=C(C)CN/C(N)=N/Cc1ccc(NC(=O)c2ccco2)cc1 72272417 GWIGXLNLSYDOQL-UHFFFAOYSA-N 312.373 2.512 30 40 DFEB C=CCNC(=S)N/N=C\c1cc(Cl)c(O)c(Cl)c1 35409481 KETFSPZZZXUMQB-UUASQNMZSA-N 304.202 2.683 30 40 DFEB Cn1cc(C2CCN(Cc3cn4ccccc4c3C#N)CC2)cn1 97200452 URYZMJTZTOWLQD-UHFFFAOYSA-N 319.412 2.924 30 40 DFEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1 260825888 LOXPAMLTVIZZEA-UMVBOHGHSA-N 302.422 2.603 30 40 DFEB C=C(C)CN(CC)C(=O)c1ccccc1NS(=O)(=O)CCC 71185155 VZQQBNFCPCIDOK-UHFFFAOYSA-N 324.446 2.877 30 40 DFEB CCCCOCCOCCOS(=O)(=O)c1ccc(C)cc1 1599134 UVHCZQYWUFAXOI-UHFFFAOYSA-N 316.419 2.534 30 40 DFEB N=C1NC(=O)/C(=C2/Nc3c(Cl)cc(Cl)cc3C2=O)S1 100980567 FGIKDUGGYNZAAJ-CLFYSBASSA-N 314.153 2.611 30 40 DFEB CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 6623199 QBDJZSCYFLIMCO-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB C=C(C)CN1CCN(C(=O)c2c(C)oc3ccc(O)cc23)CC1 57811662 FXPIEDKVUNXKBK-UHFFFAOYSA-N 314.385 2.781 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCOCC4)[C@H]3C[C@@H]12 20112922 YEGTXKOAAYOPAP-OGJJZOIMSA-N 319.445 2.633 30 40 DFEB biogenic Cc1nnc(SCC(=O)O)n1/N=C/c1ccc(C(C)C)cc1 27525665 LASQVZBCVULCNY-LZYBPNLTSA-N 318.402 2.769 30 40 DFEB C[C@H](Nc1ccc(C#N)cn1)c1ccc(S(C)(=O)=O)cc1 44893365 NNVDQXONWIENIS-NSHDSACASA-N 301.371 2.530 30 40 DFEB C#CCN1C(=O)S/C(=C/c2ccc(Br)o2)C1=O 408917911 CPNQOPAHSBUCAV-SOFGYWHQSA-N 312.144 2.712 30 40 DFEB N#Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 6987611 CVFDKRASHFYYLA-UHFFFAOYSA-N 305.337 2.937 30 40 DFEB COC1CCN(C(=O)[C@@H](Oc2ccccc2C#N)C(C)C)CC1 71819800 NVYMGFBQNDGDDY-KRWDZBQOSA-N 316.401 2.599 30 40 DFEB Cc1cc(C)n2cc(CN(CCC#N)Cc3ccco3)nc2n1 79014963 GEFOWJVZPIPYEE-UHFFFAOYSA-N 309.373 2.855 30 40 DFEB N#C[C@H](Cc1cccc2[nH]ccc12)C(=O)NCc1cccnc1 61719087 CHSFBBMTVURUEC-HNNXBMFYSA-N 304.353 2.562 30 40 DFEB COC(=O)[C@H](N[C@H]1CC(C)(C)OC1(C)C)c1cccc(C#N)c1 132566828 JWUXAVWIFBYURY-LSDHHAIUSA-N 316.401 2.708 30 40 DFEB O=C1/C(=N\Nc2ccccc2)c2ccccc2N1C1CSC1 223717433 FXIPSYGVEXCBMG-MNDPQUGUSA-N 309.394 2.965 30 40 DFEB N#Cc1cccc(NC(=O)COc2cccc3c2CCC[C@H]3O)c1 32691475 AKORVFHZXBYCJF-QGZVFWFLSA-N 322.364 2.945 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)CC(=O)OC(C)C)n1 6507095 OKMAODFZGKOCAH-UHFFFAOYSA-N 306.387 2.573 30 40 DFEB Cc1noc(C)c1CN1CCCN(c2ccccc2C#N)CC1 46087042 GUAVDTCVKBOHSG-UHFFFAOYSA-N 310.401 2.875 30 40 DFEB CC(C)(C)C1=C2OC[C@@H]3CO[C@]2(O3)C(C(C)(C)C)=C(O)C1=O 1287705 BFIZDXBBWJZEDW-XLFHBGCDSA-N 308.374 2.869 30 40 DFEB CCOc1ccc(Br)cc1C(=O)/C=C(\O)C(=O)O 102411962 HKRYXVJQMRBVIW-POHAHGRESA-N 315.119 2.557 30 40 DFEB C=CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1 4966937 VALLOZGSWIGTMY-UHFFFAOYSA-N 306.406 2.781 30 40 DFEB N#Cc1ccc(Cn2cnc3c([nH]c4ccccc43)c2=O)cc1 501190 FWSAKFJETOBPEM-UHFFFAOYSA-N 300.321 2.798 30 40 DFEB C=CCNC(=S)N(C1=NC[C@@H](C)S1)c1cc(C)ccn1 12463182 NNWZNCIRGYYGQY-LLVKDONJSA-N 306.460 2.748 30 40 DFEB C=CCSCC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1 58178379 BCDHGNOXCNVHAW-QGZVFWFLSA-N 319.426 2.944 30 40 DFEB C[C@](C#N)(NC(=O)CN(C1CC1)[C@@H]1CCc2ccccc21)C1CC1 58217906 DMKMPEMNQUVXEG-UYAOXDASSA-N 323.440 2.947 30 40 DFEB Cc1n[nH]c(C)c1CNC(=O)c1c(C)oc(-n2cccc2)c1C#N 58370214 PNBLXRPQQJALSJ-UHFFFAOYSA-N 323.356 2.520 30 40 DFEB N#Cc1ncn(-c2c(-c3ccccc3)c3ccccc3[nH]c2=O)n1 12739624 BDPSTTIXKRLVCS-UHFFFAOYSA-N 313.320 2.647 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O 16138351 ZWFISSUXTFPASB-JXMROGBWSA-N 306.299 2.523 30 40 DFEB CC(C)(CCC#N)CNc1cccc(C(=O)N2CCOCC2)c1 95428662 JLVADSKLVWMYTF-UHFFFAOYSA-N 315.417 2.901 30 40 DFEB CCc1nsc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)n1 75110348 PKJKWJDCUMEGKJ-SNVBAGLBSA-N 324.475 2.924 30 40 DFEB N#Cc1nccnc1N1CC(OCc2cccc3ccccc23)C1 89873237 WCQCVCBRYFHRHK-UHFFFAOYSA-N 316.364 2.907 30 40 DFEB N#Cc1cc(F)ccc1N[C@@H]1CCC[C@H](C(=O)NC2CC2)C1 78265070 LRWZOPYBBZMKIC-XHDPSFHLSA-N 301.365 2.947 30 40 DFEB Cc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(C[C@H](C)CC1=O)N2 14164912 VZBRUYHJTOBBSD-FVMDXXJSSA-N 312.348 2.994 30 40 DFEB CC(=O)Nc1ccc(C(/N=N\c2ccccc2)=N/NC(=N)N)cc1 17429932 YPUCEUOBFCONLR-RADJCLFJSA-N 323.360 2.574 30 40 DFEB CCOc1cccc(/C=N\n2c(C)nc3ccccc3c2=O)c1O 1573819 WVRGGFGFOACINC-ODLFYWEKSA-N 323.352 2.691 30 40 DFEB N#Cc1ccccc1Cn1nc(C2CC2)n(-c2ccccc2)c1=O 75165360 XITSXCACVLMZKU-UHFFFAOYSA-N 316.364 2.831 30 40 DFEB COc1ccc(CNCc2cccc(C#N)c2)c(OC)c1OC 48040622 XPYYDQNOJLOLKE-UHFFFAOYSA-N 312.369 2.874 30 40 DFEB N#Cc1ccc(CCC(=O)N2CCN(C3CCCC3)CC2)cc1 45085285 UWTGCBUJDNNCOM-UHFFFAOYSA-N 311.429 2.578 30 40 DFEB C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccccc1C#N 3505563 UIRUFKFMAMKFIX-LLVKDONJSA-N 323.381 2.720 30 40 DFEB Cn1cc(Br)cc1C(=O)N[C@@H](C#N)c1ccsc1 80045512 LAGPZRRETFREIE-JTQLQIEISA-N 324.203 2.844 30 40 DFEB COc1ccc([N+](=O)[O-])cc1/C=N/c1ccc2nc(O)[nH]c2c1 1505490117 RNKHFRSTBOOLAP-LZYBPNLTSA-N 312.285 2.936 30 40 DFEB CC/N=C(\NCC)NCc1ccc(Br)cc1OC 186009171 BCOCGKQYOLONCS-UHFFFAOYSA-N 314.227 2.533 30 40 DFEB C[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@@]2(C)O[C@H]2C1 221837746 BZWBYIYAILBAGK-JCGIZDLHSA-N 318.369 2.734 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)NC[C@H](C)c2cccs2)c1 96416096 VUPSDDSYQOEZSK-LBPRGKRZSA-N 312.394 2.588 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1ccc(F)cc1Br 96416204 SNOSPVLLHVBHRL-UHFFFAOYSA-N 324.171 2.633 30 40 DFEB Cc1ccc(C#N)cc1NC(=O)NCC[S@@](=O)C(C)(C)C 96434353 IGAMJNVXOSVXDC-NRFANRHFSA-N 307.419 2.535 30 40 DFEB CO[C@@](C)(CNC(=O)c1cccc(C#N)c1)c1ccccc1F 96123446 WOWSGPNVASQWIM-SFHVURJKSA-N 312.344 2.989 30 40 DFEB CCOc1ccc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)cc1 2601605 CDBPFQKHNORVQQ-HNNXBMFYSA-N 302.399 2.611 30 40 DFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N[C@H]2c2ccc(C)cc2)cc1 104141778 QNHVRTBTWVHWPQ-UYTDBDHRSA-N 323.348 2.713 30 40 DFEB Cc1ccc2c(C(=O)[C@H](C#N)C(=O)c3cc(C)nn3C)c[nH]c2c1 100871450 MHRGDQXQQGPART-ZDUSSCGKSA-N 320.352 2.724 30 40 DFEB CC(C)N1C(=O)/C(=N\Nc2ccc(Cl)nn2)c2ccccc21 102238867 LEOHFQBTJGZPKG-ZHZULCJRSA-N 315.764 2.701 30 40 DFEB COCCN(Cc1ccccc1)C(=O)CNc1ccc(C#N)cc1 42470333 RNVGCCMGKAZYIS-UHFFFAOYSA-N 323.396 2.645 30 40 DFEB Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCC#N 97083142 SAXAAFKMPXNGHZ-UHFFFAOYSA-N 309.247 2.922 30 40 DFEB Cc1cc(C)n(CC(=O)Nc2cccc(OCCCC#N)c2)n1 55569677 FBUACDMTEKPIFR-UHFFFAOYSA-N 312.373 2.821 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=C1\Nc2ccccc2C1=O 100593595 GRECQWAWKXUHPP-NXVVXOECSA-N 303.321 2.972 30 40 DFEB N#Cc1cccnc1N1CCCN(c2ccccc2[N+](=O)[O-])CC1 57147800 AUCKAFDESCJDEQ-UHFFFAOYSA-N 323.356 2.578 30 40 DFEB Cc1ccnc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1 72275622 DSKRBKARBVBARX-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB CC[C@@H](Oc1ccc(C#N)cc1OC)C(=O)Nc1cc(C)on1 12770123 WHHNSRMPFWZLAF-GFCCVEGCSA-N 315.329 2.659 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@H](C)c1ccccc1 3434353 IKGBTONOEKXOCE-CYBMUJFWSA-N 310.353 2.823 30 40 DFEB CC(C)NC(=S)N/N=C/c1c(F)c(F)c(F)c(F)c1F 5560720 PLAUONKVUMHTEI-IJUHEHPCSA-N 311.279 2.589 30 40 DFEB N/C(Cc1ccc(Cl)cc1)=N\OC(=O)COc1ccccc1 5604059 JXLDPQYDQDCNBT-UHFFFAOYSA-N 318.760 2.777 30 40 DFEB C=CCCO[C@H](C)C(=O)N1C[C@H](C)C(=O)N(C)c2ccccc21 72295549 HRCUJJKCVZQAPI-UONOGXRCSA-N 316.401 2.613 30 40 DFEB Cc1ccc(C)c(OCCCn2nc(C)c(C)c(C#N)c2=O)c1 31756623 DQFPULQCEHJQQW-UHFFFAOYSA-N 311.385 2.818 30 40 DFEB O=C1/C(=N\O)c2c(Cl)cccc2N1CCOc1ccccc1 46085237 XUQODAAXOMFHQK-SDXDJHTJSA-N 316.744 2.944 30 40 DFEB N#Cc1cc([N+](=O)[O-])cc(Cl)c1I 575447521 OVYWJVFAMVISPT-UHFFFAOYSA-N 308.462 2.724 30 40 DFEB C=CCNC(=O)Cn1c(-c2nnc(CC)o2)cc2ccccc21 15881418 ZXJUURRLWVNEMP-UHFFFAOYSA-N 310.357 2.556 30 40 DFEB Cc1ccc(-n2nc3c(c(C#N)c2=O)-c2ccccc2C3=O)cc1 1566346 NNDFOLZNWDOHHE-UHFFFAOYSA-N 313.316 2.624 30 40 DFEB C/N=C(\NC)NCC1(c2cccc(Br)c2)CCC1 58326825 SBEYHBGNKSWZBO-UHFFFAOYSA-N 310.239 2.666 30 40 DFEB CC(=O)Nc1cccc(NCC(=O)Nc2ccc(C#N)cc2)c1C 12813282 TZOKUKVKGVVCHA-UHFFFAOYSA-N 322.368 2.876 30 40 DFEB CCN(CC(=O)NCc1cccs1)Cc1ccc(C#N)cc1 12975343 YQWLCPKGMKDTCX-UHFFFAOYSA-N 313.426 2.758 30 40 DFEB Cc1ccc(NC(=O)COc2cccc(C#N)c2)c([N+](=O)[O-])c1 6560019 ZKZMOSCYKKYFRH-UHFFFAOYSA-N 311.297 2.792 30 40 DFEB COCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C#N 8230472 RUGCHJIXVVRGMG-LBPRGKRZSA-N 302.403 2.519 30 40 DFEB Cc1nn(C)c(C)c1CCNc1cc(C#N)cc([N+](=O)[O-])c1C 84028390 GUNDYKPRYMEXRZ-UHFFFAOYSA-N 313.361 2.780 30 40 DFEB C#CCOc1ccc(NC(=O)N2CCC[C@@H](COCC)C2)cc1 79306191 MUYUGMGPIVOGEU-OAHLLOKOSA-N 316.401 2.979 30 40 DFEB Cc1ccc2nc(NCCNC(=O)C(F)(F)F)c(C#N)cc2c1 35289210 DRODVXDOSWYZDC-UHFFFAOYSA-N 322.290 2.505 30 40 DFEB COc1ccc([C@@H](O)CN(C)Cc2cccc(C#N)c2)cc1F 52827601 COVBNSYOGCKUKQ-KRWDZBQOSA-N 314.360 2.871 30 40 DFEB COc1ccc(C(=O)N(CCC#N)Cc2ccco2)cc1OC 2381183 DMCLPGWMIFETJP-UHFFFAOYSA-N 314.341 2.853 30 40 DFEB C=CCOc1ccc(C(=O)N2C[C@H]3C[C@H]2C[C@@H]3OCC)cc1 1565552711 UBZYREURGZUYAN-VYDXJSESSA-N 301.386 2.891 30 40 DFEB C=CCN1CCCC12CCN(C(=O)c1csc(C)n1)CC2 2055822687 CJMPLCFMWYCHKK-UHFFFAOYSA-N 305.447 2.708 30 40 DFEB CCc1nn(-c2cc(Oc3ccccc3C)ncn2)c(N)c1C#N 385163 YKCKKCWBVBKKQE-UHFFFAOYSA-N 320.356 2.779 30 40 DFEB Cc1ccoc1C(=O)NCCCNc1cccc(F)c1C#N 77995143 VILALYYMVSNUJT-UHFFFAOYSA-N 301.321 2.831 30 40 DFEB C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C(\N)c1ccc(Cl)cc1 21585834 XBKYOLQCOVKIPI-BXUZGUMPSA-N 323.824 2.672 30 40 DFEB CC(C)(C)OC1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N 100660879 JHOJRBWBQJIDGN-OSFYFWSMSA-N 304.353 2.814 30 40 DFEB CN(C)C(=O)CNc1cccc(OCc2cccc(C#N)c2)c1 55843719 DPBMQIGZANHTFU-UHFFFAOYSA-N 309.369 2.637 30 40 DFEB CC(C)(C)C(=O)N1CCC(C(=O)Oc2ccc(C#N)cc2)CC1 25458034 NKQDOTNXXVXMMD-UHFFFAOYSA-N 314.385 2.748 30 40 DFEB N#Cc1cccc(NCc2cc(=O)n3cc(Cl)ccc3n2)c1 25603573 BYTMKJREDVASNU-UHFFFAOYSA-N 310.744 2.832 30 40 DFEB Cc1cccc(OCc2nc(C#N)c(NCCCN(C)C)o2)c1 1805407 ZQVAAADCGCVDLT-UHFFFAOYSA-N 314.389 2.797 30 40 DFEB Cc1csc(=O)n1CCCC(=O)OCc1ccc(C#N)cc1 7718899 FDJRYCLIOYYGOH-UHFFFAOYSA-N 316.382 2.614 30 40 DFEB Cn1c(C2CC2)nc2c1CCN(CCOc1ccc(C#N)cc1)C2 84310859 WOYLKHIXFCKYJD-UHFFFAOYSA-N 322.412 2.606 30 40 DFEB N#CC1(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)CCC1 95389733 CXNBEUWVJSKTOX-UHFFFAOYSA-N 317.352 2.572 30 40 DFEB O=C1O[C@H](C2=CC(=O)c3ccccc3C2=O)C(Cl)=C1Cl 5663614 AOMAXESZRJYRHC-CYBMUJFWSA-N 309.104 2.607 30 40 DFEB C/C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N/O 13116332 MUJBXBDSNZJSNY-UZNZLNSGSA-N 310.353 2.661 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C2\Nc3ccccc3[C@@H](C)N2)cc1 6276021 WLGODSZQJBTBIM-GFCCVEGCSA-N 315.398 2.816 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)CCc1ccc[nH]1)C2 2055785097 DPOFDQOANUQGGE-SFHVURJKSA-N 301.434 2.590 30 40 DFEB Cc1nc(-c2ccccc2)ccc1C(=O)[C@@H](C#N)C(=O)NC1CC1 102051068 GIXLBXLVIQLWOK-MRXNPFEDSA-N 319.364 2.658 30 40 DFEB COc1cc(/C=N/O)ccc1OCC(=O)Nc1ccccc1 2762707 BLUXPJOXPGMQGX-LICLKQGHSA-N 300.314 2.521 30 40 DFEB CC[C@@H](c1ccncc1)N(C)C(=O)C(=O)Nc1cccc(C#N)c1 97002485 WLOUHWVNBUPEIW-INIZCTEOSA-N 322.368 2.501 30 40 DFEB C[C@@]12CC[C@H](O)[C@H]1[C@@H]1C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@H]1CC2 118933217 HGWZUTRDOWZPHX-VXRXMCSFSA-N 304.430 2.850 30 40 DFEB C[C@H](CC(=O)NC1(C#N)CCCCC1)NC(=O)c1ccccc1 58158434 KUUVLTOYKPEOKW-CQSZACIVSA-N 313.401 2.538 30 40 DFEB CN(C)c1ccnc(/C(O)=N/c2cccnc2OCC(F)F)c1 97104093 INZJPZKOUJXNAK-UHFFFAOYSA-N 322.315 2.823 30 40 DFEB C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)Cc1ccco1 44874229 BYFMENUWOHGKCA-CQSZACIVSA-N 303.406 2.785 30 40 DFEB O=S(=O)(/N=C(\O)[C@H]1CC=CCC1)c1cccc2nsnc12 48638008 KNYWMJDXNPJODC-VIFPVBQESA-N 323.399 2.693 30 40 DFEB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(C#N)c1 3606357 PNSYOWLWBCWNFR-UHFFFAOYSA-N 324.336 2.787 30 40 DFEB CC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C#N)cc2)C1=O 4106949 NETRYQGGLSJJOC-UHFFFAOYSA-N 319.364 2.988 30 40 DFEB C#CCNC(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 65605272 UZUJRIRJLJKGEG-CQSZACIVSA-N 310.357 2.606 30 40 DFEB C=CCO[C@H](C)C(=O)N[C@@H](C)c1nc2ccccc2n1CC 65831792 WNESIWXCJUVWHJ-QWHCGFSZSA-N 301.390 2.825 30 40 DFEB C=C(C)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O 8938644 GTCVSWDRFIKDTL-OAHLLOKOSA-N 310.300 2.631 30 40 DFEB N#CCOc1ccccc1/C=C1/NC(=O)N(c2ccccc2)C1=O 409011430 HSXKKKZCLSNRLE-NTCAYCPXSA-N 319.320 2.686 30 40 DFEB CN(CCCSCC#N)[C@@H]1CCCN(c2ccccc2)C1=O 74991039 ZFLDDLZLDBTNOZ-MRXNPFEDSA-N 317.458 2.761 30 40 DFEB C[C@@H](c1ccco1)N(C)CCS(=O)(=O)c1ccc(C#N)cc1 96448404 HIHJRAUXGKXDOS-ZDUSSCGKSA-N 318.398 2.618 30 40 DFEB CC(C)c1cc(C(=O)Nc2ccc(C#N)cc2)nc(N(C)C)n1 96101146 RPNRITJCSPMEFX-UHFFFAOYSA-N 309.373 2.790 30 40 DFEB CCOC(=O)CC1CCN(Cc2ccc(F)c(C#N)c2)CC1 160767430 ITJSKTIYJBXYEM-UHFFFAOYSA-N 304.365 2.863 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 102148515 DIFRWNBJNFZOJI-YDHLFZDLSA-N 312.369 2.866 30 40 DFEB COc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1 101650018 NAMNIWFRIPQVAO-GIJQJNRQSA-N 324.340 2.563 30 40 DFEB N#CCCN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 28295037 ACGHQLNHCBXGBM-FLIBITNWSA-N 303.299 2.545 30 40 DFEB COc1cc(/C=N\O)ccc1OCC(=O)Nc1cccc(C)c1 409007940 SCWRQZWZCJKJQM-ZDLGFXPLSA-N 314.341 2.829 30 40 DFEB Cc1ccc(/C=C/C(=O)OCC(=O)Nc2sccc2C#N)o1 6503991 QSTRQILWHGAURS-SNAWJCMRSA-N 316.338 2.716 30 40 DFEB CCCC(=O)N1CCCC[C@H]1/C(O)=N/c1nc(C(C)C)n[nH]1 71883334 HGRXUIAYZLJTAW-NSHDSACASA-N 307.398 2.697 30 40 DFEB COc1cc([C@@H](OC[C@H]2CO2)C(F)(F)F)cc(OC)c1OC 95095964 ABYAUTICXUUGFO-NOZJJQNGSA-N 322.279 2.731 30 40 DFEB N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C/c1ccncc1 102722805 MNDQLSORONPOAV-ZMHJNSJFSA-N 318.340 2.554 30 40 DFEB N#Cc1ccc(Cl)cc1NC(=O)CSC1=NCCS1 3232502 YMRJZCASHRIBDM-UHFFFAOYSA-N 311.819 2.986 30 40 DFEB C#CCN1CCCC[C@@H]1C(=O)N1CC=C(c2cccs2)CC1 72287517 GJMDDDBZRUKGNR-MRXNPFEDSA-N 314.454 2.852 30 40 DFEB C[C@@H](C#N)CNC(=O)c1c[nH]nc1-c1cccc(OC(F)F)c1 96430991 FDMAOIFUEGPNBD-VIFPVBQESA-N 320.299 2.568 30 40 DFEB C=CCOc1ccc(C(=O)NCCC2CCN(C)CC2)cc1 121713250 CURMVBBZEVMWSB-UHFFFAOYSA-N 302.418 2.713 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 76261859 NNOLTLSUGKKKTN-RIYZIHGNSA-N 302.246 2.655 30 40 DFEB Cc1ccc(OCCN2C(=O)/C(=N\O)c3c(C)cccc32)cc1 46085122 VRTUOGJIWYHRKV-ZPHPHTNESA-N 310.353 2.907 30 40 DFEB N#Cc1ccc(Cn2cc(F)ccc2=O)c(Br)c1 190735366 IBQKRDJPQPNCOE-UHFFFAOYSA-N 307.122 2.670 30 40 DFEB COc1ccc(Cn2nc(Cc3ccccc3)c(C#N)c2N)cc1 225847750 LAFZTVCWSXYTSP-UHFFFAOYSA-N 318.380 2.985 30 40 DFEB C[C@@H](Nc1cnn(C(C)(C)C)c1)C(=O)Nc1cccc(C#N)c1 97377280 RIXJGZTWQUKDIG-GFCCVEGCSA-N 311.389 2.949 30 40 DFEB C=CCn1cc(CN2[C@H]3CC[C@H]2c2cnc(C)nc2C3)c(C)n1 257252005 JTESQBAYSZCQJP-YJBOKZPZSA-N 309.417 2.738 30 40 DFEB COC(=O)c1ccc(CN(C)C(=O)c2cccc(C#N)c2)cc1 30211950 PJYUKKWKXPSGFT-UHFFFAOYSA-N 308.337 2.617 30 40 DFEB O=C(O)COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O 5205029 FVRDOSBEKUYWHU-CHHVJCJISA-N 314.268 2.905 30 40 DFEB Cc1cc(NC(=O)C2CCN(Cc3cccc(C#N)c3)CC2)no1 26343010 QXNWZBKZCUGMPU-UHFFFAOYSA-N 324.384 2.705 30 40 DFEB COc1cc(/C=C/C(=O)c2cnn(C)c2)ccc1OC(F)F 6925513 JTGQUDKEWPNXTD-HWKANZROSA-N 308.284 2.926 30 40 DFEB CC(C)(C)Oc1ccc(C(=O)N[C@H](C#N)[C@@H]2CCOC2)cc1 95408962 VKQKJKMHCPIUGQ-UKRRQHHQSA-N 302.374 2.522 30 40 DFEB Cc1cnn(C/C(O)=N/c2nc(-c3cccc(Cl)c3)n[nH]2)c1 75127126 JMGASPJBBGBHDJ-UHFFFAOYSA-N 316.752 2.918 30 40 DFEB COc1ccccc1/C=N/NCc1ccc(OC)c(OC)c1 20195663 YBFOBNDDKNUXMJ-XDHOZWIPSA-N 300.358 2.836 30 40 DFEB CCN(CCC#N)C(=O)c1ccc(-c2nc(C3CC3)n[nH]2)cc1 84409372 FBOWLOGSZDTAEF-UHFFFAOYSA-N 309.373 2.725 30 40 DFEB CC[C@@H]1CCCCN1c1nn(-c2ccccc2OC)nc1C#N 256048963 XKKXLLNHYZEBBF-CYBMUJFWSA-N 311.389 2.916 30 40 DFEB C=CCn1c([C@H](C)NC(=O)c2ccccc2C)n[nH]c1=S 5520666 WUGYVZWSONIFTP-NSHDSACASA-N 302.403 2.926 30 40 DFEB Cc1ccc(S(=O)(=O)C2=CC(=O)c3ccccc3C2=O)cc1 1714192 UCFUGRHGHVYUOA-UHFFFAOYSA-N 312.346 2.732 30 40 DFEB in-vivo Cc1oc(NC(=O)CN(C)Cc2cccc(F)c2)c(C#N)c1C 25948699 CCPCOAJOFOHIQS-UHFFFAOYSA-N 315.348 2.978 30 40 DFEB C=CCc1cc(OC)ccc1OCC(=O)Nc1cc(C)on1 40460969 NVEYUAHZFLFPCH-UHFFFAOYSA-N 302.330 2.738 30 40 DFEB N#Cc1ccc(NCCNc2ccc(C(F)(F)F)cn2)nc1 46478986 NIMVBYIUZMEOPF-UHFFFAOYSA-N 307.279 2.891 30 40 DFEB COc1cc(OC)cc(C(=O)[C@@H](C#N)C(=O)c2cccs2)c1 103259748 DLXRMKPVORTLSG-CYBMUJFWSA-N 315.350 2.971 30 40 DFEB C#Cc1cccc(NCc2cccc(S(=O)(=O)N(C)C)c2)c1 44073586 LERNHTJXJHMZKI-UHFFFAOYSA-N 314.410 2.530 30 40 DFEB Cc1ccc(Br)cc1C(=O)[C@@H](C#N)C(=O)NC(C)C 102708218 XPMLOECADPPSLA-GFCCVEGCSA-N 323.190 2.605 30 40 DFEB COc1cccc(S(=O)(=O)/N=C(\O)Cc2ccccc2F)c1 58186491 GEQRASYIVILWOT-UHFFFAOYSA-N 323.345 2.722 30 40 DFEB Cc1nc(NC(=O)c2ccc(C#N)cc2)sc1-c1nccn1C 12741035 XLDHEIDWIKZVDW-UHFFFAOYSA-N 323.381 2.976 30 40 DFEB N#C[C@H](NC(=O)[C@@H](C1CC1)N1CCCC1)c1ccc(Cl)cc1 97135180 YVXFATJFMFVVSO-JKSUJKDBSA-N 317.820 2.895 30 40 DFEB C=CCOC(=O)N1CCCC[C@H]1/C=N/[S@](=O)C(C)(C)C 212414697 DWPGWDFDPRCYPN-LHRLGYECSA-N 300.424 2.697 30 40 DFEB C=CCO[C@H]1CN(C(=O)/C=C/c2cccs2)[C@@H]2CCCO[C@H]12 2055754631 LGDKPYGVCDEMHE-CNUGWZBCSA-N 319.426 2.722 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1 350989 UVNARLDHGWSKBJ-GZTJUZNOSA-N 314.370 2.593 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CCCCC1 8300521 IPHSNVYKFPAQMM-OFQRWUPVSA-N 307.507 2.680 30 40 DFEB biogenic,in-vitro C/C(Nc1ccccc1)=C1/C(=O)N[C@H](Cc2ccc(F)cc2)C1=O 104000902 BWXJAOXXDHGUEN-WISAJEAXSA-N 324.355 2.822 30 40 DFEB CCOc1ccc(C#N)cc1NCc1nnnn1-c1ccccc1 58147558 VDJSOLWLSSRARO-UHFFFAOYSA-N 320.356 2.545 30 40 DFEB N#Cc1ccc(S(=O)(=O)/N=C(\O)C2CC2)c(C(F)(F)F)c1 58168338 LNSBORBSVJOVHL-UHFFFAOYSA-N 318.276 2.632 30 40 DFEB COc1ccc(OC)c(CCC(=O)N(C)C2(C#N)CCC2)c1 58365149 MEYLQTMUDQJZOX-UHFFFAOYSA-N 302.374 2.541 30 40 DFEB COc1ccccc1/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2 7333667 PNAGQFIDCIFAFR-SOFGYWHQSA-N 309.321 2.922 30 40 DFEB Cc1ncsc1CCN(C)CCOc1cccc(C#N)c1 95399444 BEDRDJZUMNJDAT-UHFFFAOYSA-N 301.415 2.877 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Br)o1 408995839 NSEZNLOXZZZJKU-VIZOYTHASA-N 319.114 2.672 30 40 DFEB CCCC/N=C(/NCCc1nccn1C(F)F)N[C@H](C)CC 89949803 ZHUNIFRVJPRHFJ-GFCCVEGCSA-N 315.412 2.955 30 40 DFEB CC(C)(C)OC(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1 75582098 ZYVVYWLTXWCQDX-AWEZNQCLSA-N 315.417 2.905 30 40 DFEB O=C(/C=C1\C(=O)Nc2ccccc21)/C=C1\C(=O)Nc2ccccc21 13144646 VBCWZUFGYNWZTE-TYPNBTCFSA-N 316.316 2.627 30 40 DFEB Nn1cnnc1N/N=C/c1c2ccccc2cc2ccccc12 6243998 JLILVPDLCUGFQT-VXLYETTFSA-N 302.341 2.744 30 40 DFEB CN(C)C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccccc1 32779412 JUEXXSKKSORFLK-QGZVFWFLSA-N 308.385 2.983 30 40 DFEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1cccnc1 6763870 HDPFRWHJMWCKEN-QNPMFDGYSA-N 312.325 2.822 30 40 DFEB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@@H]2C=O)cc1 6932858 IUPMNHIVPZGHLG-UWJYBYFXSA-N 321.423 2.886 30 40 DFEB C#CCOc1cccc(/C=N/NCc2ccc(OC)c(OC)c2)c1 20196100 KCWBUPCGVCUEKM-DEDYPNTBSA-N 324.380 2.840 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCN(C(=O)C2CCC2)CC1 69740711 CZAUDJAJUJGAMZ-UHFFFAOYSA-N 303.793 2.660 30 40 DFEB C[C@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C#N)C1=O 3459727 RAETZAFQEREMNK-GOSISDBHSA-N 305.337 2.525 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CCCC[C@@H]1C 3435076 NIDZWHBRIYIDLK-GXTWGEPZSA-N 302.374 2.641 30 40 DFEB N#Cc1ccc(N2CCC3(CC2)OCCO3)cc1C(F)(F)F 65514673 YYWSRTWEXXZAAM-UHFFFAOYSA-N 312.291 2.920 30 40 DFEB Cc1nc2ccccc2n1CC(=O)OCc1ccc(C#N)cc1 15879614 YAJLVMOQLMXWPB-UHFFFAOYSA-N 305.337 2.960 30 40 DFEB N#Cc1cc(N)c(Cc2ccccc2)n1CC(=O)N1CCCCC1 225858066 LDAGTADDZQYNNI-UHFFFAOYSA-N 322.412 2.545 30 40 DFEB CN/C(=N/CCc1csc(C(C)(C)C)n1)NCc1ccco1 97230349 UHYVUMOJZAIIGJ-UHFFFAOYSA-N 320.462 2.941 30 40 DFEB N/C(=N/Cc1cccnc1)Nc1ccc(OC(F)(F)F)cc1 252492669 MRYFINCWUSAZPX-UHFFFAOYSA-N 310.279 2.907 30 40 DFEB COc1cccc([C@H]2CC(=O)C=C(NCCCN(C)C)C2)c1 100151358 HCAJVWAJRMSAJN-OAHLLOKOSA-N 302.418 2.567 30 40 DFEB C[C@H](c1ccccc1Cl)N(CC(=O)NCCC#N)C1CC1 47257538 UUPOKAHUXBIPSZ-GFCCVEGCSA-N 305.809 2.895 30 40 DFEB O=[N+]([O-])c1cccc(/C=N/c2ccc3c(c2)OCCO3)c1O 552758 FOIKMQBAYIXBQO-CXUHLZMHSA-N 300.270 2.822 30 40 DFEB N#Cc1c(F)cccc1NCCNc1ccc([N+](=O)[O-])cn1 47330935 ZDMMXNQVHHPQNM-UHFFFAOYSA-N 301.281 2.525 30 40 DFEB C[C@@H]1Cc2ccccc2N1S(=O)(=O)Cc1ccc(C#N)cc1 9365619 GNINDMFRWAEKDV-CYBMUJFWSA-N 312.394 2.839 30 40 DFEB COc1ccc(Cl)cc1/C=C/C(=O)[C@H]1C(=O)C=C(C)OC1=O 102781565 XGQZAHUHPBXTRE-UJAVWCLSSA-N 320.728 2.577 30 40 DFEB CN(Cc1ccc(C#N)cc1)CN1C(=O)C[C@@H]1c1ccccc1 54462093 NKAKEKGJKAHUER-GOSISDBHSA-N 305.381 2.921 30 40 DFEB COc1cc2c(cc1[N+](=O)[O-])-c1ccc([N+](=O)[O-])cc1/C2=N/O 103114060 OQBWOFIJTJSWDX-PFONDFGASA-N 315.241 2.719 30 40 DFEB C/C(=N\NC(=S)NC1CCCCC1)c1ccc2c(c1)OCO2 7013727 POEONATYKAXVDB-WOJGMQOQSA-N 319.430 2.936 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CNC1(c2cccc(Cl)c2)CC1 97230702 JTABGXABLMZPIM-INIZCTEOSA-N 319.836 2.973 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)[nH]1 95433540 FLDQTBTZRVNMNB-UHFFFAOYSA-N 323.274 2.757 30 40 DFEB N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@H](CC(N)=O)C1 96466644 UUHZDSPSEQKXIK-SNVBAGLBSA-N 311.307 2.669 30 40 DFEB C[C@H](c1cccc(F)c1)N1CCN(C[C@@H](C#N)CCC#N)CC1 91689751 QCKYKMDVCBTYFY-HZPDHXFCSA-N 314.408 2.948 30 40 DFEB COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OC 116695 ZIEGPSXUMGHGCC-GZTJUZNOSA-N 321.446 2.835 30 40 DFEB CCc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1)C(=O)N2 6026900 IDQYKCCPNFZGBT-UHFFFAOYSA-N 324.409 2.892 30 40 DFEB N#Cc1cccc(S(=O)(=O)Nc2cccc3cccnc23)c1 7709472 JVZPPSZOELJQNX-UHFFFAOYSA-N 309.350 2.907 30 40 DFEB CSCc1cc(C(=O)N[C@@]2(C#N)CCSC2)ccc1F 76093601 IQOXFYBTYOEXHZ-CQSZACIVSA-N 310.419 2.818 30 40 DFEB C/C(=N\Nc1[nH]c(=O)nnc1C)c1ccc(-c2ccccc2)cc1 3947147 BNDJSWQIPJUYBZ-UDWIEESQSA-N 319.368 2.976 30 40 DFEB C=CCn1c(SCC(=O)OC)nc2sc(C)c(C)c2c1=O 530398 YLCGDOJDNPSWSR-UHFFFAOYSA-N 324.427 2.526 30 40 DFEB CN(C)c1ccc(/C=N\S(=O)(=O)CCc2ccccc2)cc1 101124285 JDHMEAVDFGEQBV-JXAWBTAJSA-N 316.426 2.744 30 40 DFEB Cc1nc(CNC(=O)N[C@@H](C)c2ccc(C#N)cc2)cs1 45343641 IPYJDZXRHUWICB-JTQLQIEISA-N 300.387 2.884 30 40 DFEB N/C(=N/OCc1cn2cc(Cl)ccc2n1)c1cccs1 49065762 RIIUBAFIXIHCDV-UHFFFAOYSA-N 306.778 2.886 30 40 DFEB N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1ccncc1 4204898 RONHGXCUHXXJSB-AATRIKPKSA-N 301.733 2.612 30 40 DFEB N#Cc1ccsc1NC(=O)COc1ncnc2ccccc12 5506006 PKCMXRZPIPDGPH-UHFFFAOYSA-N 310.338 2.580 30 40 DFEB N#Cc1ccc(COC(=O)CCn2c(=O)oc3ccccc32)cc1 6940992 QZWXWPRNRPOZMZ-UHFFFAOYSA-N 322.320 2.600 30 40 DFEB CCn1cc(C(=O)N[C@H](C)CC#N)c(=O)c2cc(Cl)ccc21 97113928 KGGCECADBAVCPJ-SNVBAGLBSA-N 317.776 2.707 30 40 DFEB C=CCNC(=O)CSc1nnc(-c2cccs2)n1C1CC1 9502730 IWRMANBXOATBSB-UHFFFAOYSA-N 320.443 2.736 30 40 DFEB C#C[C@]1(O)C(=O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 65748360 ZJACPGCDLFVQMY-JOMPHRNESA-N 310.393 2.792 30 40 DFEB in-vitro O=C(/C=C1/C(=O)Nc2ccccc21)/C=C1/C(=O)Nc2ccccc21 31720319 VBCWZUFGYNWZTE-AOEKMSOUSA-N 316.316 2.627 30 40 DFEB N#Cc1cc(NCc2cccnc2-n2cccn2)ccc1[N+](=O)[O-] 97144462 BHJITUSVNJMRMH-UHFFFAOYSA-N 320.312 2.659 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\N=C1\C=CC=CC1=C(O)O 1570001174 BPXUORFDPOHLBM-DJTQBEGKSA-N 322.324 2.660 30 40 DFEB Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N=[N+]=[N-])n2)cc1 13635095 IOHSQDGDLIHCMG-UHFFFAOYSA-N 304.335 2.836 30 40 DFEB Cc1nn(Cc2ncc(-c3ccc(F)cc3)o2)c(=O)c(C#N)c1C 21493519 MUVSYDVEMMORKF-UHFFFAOYSA-N 324.315 2.574 30 40 DFEB O=C1N[C@H](c2ccc(F)cc2)C(C(=O)c2cccs2)=C1O 1443347 VIFVMQKEGMVZOB-GFCCVEGCSA-N 303.314 2.753 30 40 DFEB CC(C)(C)C1=CC(=O)C=C(N2CCN(c3ccccc3)CC2)C1=O 103528247 QHRWVVGOBTTWKZ-UHFFFAOYSA-N 324.424 2.817 30 40 DFEB C=CCNc1nc(C(=O)OCC(=O)Nc2ccccc2)cs1 3569576 IJGAHKHCAPOEBB-UHFFFAOYSA-N 317.370 2.537 30 40 DFEB N#Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1 12927582 GRDGMPAMGJHQDP-UHFFFAOYSA-N 308.337 2.901 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1 18175764 BBRXYKZFVXVMBK-UHFFFAOYSA-N 320.396 2.908 30 40 DFEB N#Cc1ncn(CC(=O)Nc2ccccc2Oc2ccccc2)n1 14142991 VYWCSHBMBJWBCX-UHFFFAOYSA-N 319.324 2.581 30 40 DFEB Cc1n[nH]c(=S)n1/N=C/c1c(F)c(F)c(F)c(F)c1F 19325930 OWPUXIWULHNMFH-APQPDGGLSA-N 308.235 2.827 30 40 DFEB Cc1cc(NCc2ccc(C#N)cc2F)c(C(N)=O)cc1F 72290810 FPDVADXYDUDPBE-UHFFFAOYSA-N 301.296 2.856 30 40 DFEB N#Cc1nccnc1Nc1ccc(OCC2CCOCC2)cc1 76689891 RZMKCZYKURSJED-UHFFFAOYSA-N 310.357 2.897 30 40 DFEB COc1ccccc1OCC#CCNC(=O)c1ccsc1 90610397 ANPNHYDOCBWRSY-UHFFFAOYSA-N 301.367 2.569 30 40 DFEB Oc1ccccc1/C=N/NC(=S)Nc1ccc(F)cc1F 3264630 WYLREGQMYQXORN-CAOOACKPSA-N 307.325 2.991 30 40 DFEB Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)s1 23106215 XVJYELRIDULIPB-UHFFFAOYSA-N 304.400 2.584 30 40 DFEB Cc1c(CNc2ccc(Br)cn2)cc(C#N)n1C 97045242 BTKGVZIDDCTSOG-UHFFFAOYSA-N 305.179 2.975 30 40 DFEB N#Cc1ccccc1C(=O)c1cccc(CN2CCOCC2)c1 43210983 BXSALFVOYDMJFY-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccncc1 44937133 MWBHZGCDMKEYFR-SNVBAGLBSA-N 321.789 2.646 30 40 DFEB Cc1cc(C)nc(N/N=C/c2c(C)nc3scc(C)n23)n1 5072246 JETUSMHEGNIFLA-GIDUJCDVSA-N 300.391 2.865 30 40 DFEB COc1ccc(-n2ccc(C(=O)N[C@@H](C#N)CC(C)C)n2)cc1 69534534 FLNKYDPEPWGEMD-CYBMUJFWSA-N 312.373 2.549 30 40 DFEB O=C1/C(=C/c2ccc(-n3ccnc3)nc2)Oc2cc(O)ccc21 84502983 PPEFDWYNUMYEHX-CHHVJCJISA-N 305.293 2.589 30 40 DFEB N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCC(O)CC1 71939125 CMXMTYQSRFYYTG-UHFFFAOYSA-N 319.311 2.669 30 40 DFEB C[C@@H](CCS(C)(=O)=O)Nc1ccc(C(F)(F)F)c(C#N)c1 95944348 JJPJCCDJWMCBHS-VIFPVBQESA-N 320.336 2.812 30 40 DFEB CN(C1(C#N)CCCC1)S(=O)(=O)c1cccc2ncccc12 95995652 YZXXDUJFOXYUMK-UHFFFAOYSA-N 315.398 2.692 30 40 DFEB COc1ccc(C(=O)Cc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 35324219 GPOGMEYDHRJAQR-UHFFFAOYSA-N 321.292 2.772 30 40 DFEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1F 49544531 VAZRRRJUVVQMHP-INIZCTEOSA-N 308.316 2.916 30 40 DFEB CC(=O)c1cccc(OCC(=O)OCc2ccc(C#N)cc2)c1 6163445 WRKVRUZGGLYRQS-UHFFFAOYSA-N 309.321 2.883 30 40 DFEB C=CCN1CC[C@]2(CN(C(=O)c3cc(C)cs3)C[C@H]2C)C1=O 1614932098 AAVBXFWFSGWUQT-CXAGYDPISA-N 318.442 2.553 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NN1[C@@H](C)CCC[C@H]1C 102371622 AIRAOAWSVDDCEK-MJBXVCDLSA-N 301.390 2.620 30 40 DFEB Cc1ccc(N2C(=O)C[C@@H](Nc3cccc(C#N)c3)C2=O)c(C)c1 102401235 GJQGSTXQZUEAOB-MRXNPFEDSA-N 319.364 2.919 30 40 DFEB C[C@@H]1C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1 467229 SPBBEFQUZYXOHN-LLVKDONJSA-N 304.353 2.668 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC1CCC1 42099931 OBIMYUDERQXMJJ-GFCCVEGCSA-N 310.357 2.622 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1cnc(-c2ccccc2Cl)s1 103732490 JGFDHPKMKCCUEF-SECBINFHSA-N 319.773 2.532 30 40 DFEB C=CCn1c(N)nnc1SCc1cccc([N+](=O)[O-])c1C 42156604 YSTRKFDRAKOXKC-UHFFFAOYSA-N 305.363 2.555 30 40 DFEB C=CCc1cc(C(=O)Nc2ncccc2O)cc(OC)c1OC 58376916 CZQOUFYZGWZZMS-UHFFFAOYSA-N 314.341 2.785 30 40 DFEB CC(C)[C@H](O)C(C)(C)CNC(=O)N[C@H](C)c1cccc(C#N)c1 95974070 KVOVGIVLFSNDKC-CJNGLKHVSA-N 317.433 2.962 30 40 DFEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(N2CCOCC2)o1 409009200 BZDAYUMRAQOKOT-WOJGMQOQSA-N 314.341 2.873 30 40 DFEB C=CCNC[C@@H](O)COCC(c1ccccc1)c1ccccc1 41690175 ASNMIUBNZIOBSZ-LJQANCHMSA-N 311.425 2.972 30 40 DFEB COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225877693 HFXUVTBNRYAZBO-LLVKDONJSA-N 303.337 2.543 30 40 DFEB Cc1ccc2cc(C(=O)[C@@H](C#N)C(=O)NC3CCCC3)ccc2n1 101813897 HEYKUPNQDRRQQZ-MRXNPFEDSA-N 321.380 2.925 30 40 DFEB N#Cc1c(-c2ccc(Cl)cc2)nc2n(c1=O)CCCS2 198004 KCNBYJLHYHDGMM-UHFFFAOYSA-N 303.774 2.931 30 40 DFEB O=C1SC(N2CCOCC2)=N/C1=C/c1ccc(Cl)cc1 4721010 XONFHHOEJMXNGL-FMIVXFBMSA-N 308.790 2.643 30 40 DFEB Cc1cc(Cl)c(C(=O)NCC2CCN(CC#N)CC2)cc1C 97080448 DRYNQETXAOBRDU-UHFFFAOYSA-N 319.836 2.922 30 40 DFEB COc1ccc(CC(=O)N(C)Cc2cccc(C#N)c2)cc1F 25102579 JZPCMWZUQUYEHC-UHFFFAOYSA-N 312.344 2.907 30 40 DFEB Cc1noc(C)c1CN(C)CCC(=O)Nc1ccc(C#N)cc1 58148080 VXBIAGAOKZYQKM-UHFFFAOYSA-N 312.373 2.624 30 40 DFEB N#CCc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1 12796381 GLFPITBXBHDQOO-UHFFFAOYSA-N 313.382 2.573 30 40 DFEB Cc1nc(CN(C)C(=O)NCc2ccc(C#N)cc2)cs1 62652857 RADMEONCHBECNF-UHFFFAOYSA-N 300.387 2.665 30 40 DFEB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2ccc(C#N)cc2)[C@@H]1C 5676904 AALCAMPHSVEVOY-XJKCOSOUSA-N 314.385 2.656 30 40 DFEB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCC#N 7253879 VBHMNUGTXCENEU-UHFFFAOYSA-N 308.337 2.639 30 40 DFEB N#CCCN(Cc1cccnc1)C(=O)C1=Cc2ccccc2OC1 69351597 WHJYHJITEZUFMU-UHFFFAOYSA-N 319.364 2.800 30 40 DFEB C#C[C@H](Cc1ccccc1)OC(=O)c1ccc(-n2cnnc2)cc1 95459583 JVMVIEBDQUEADF-GOSISDBHSA-N 317.348 2.669 30 40 DFEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccncc2)C1=O 408723764 KOVWLXYRXWMCCT-FOWTUZBSSA-N 320.348 2.959 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 226693848 LSGLUWLJSWJOJE-SEVWKBAHSA-N 314.772 2.871 30 40 DFEB CC[C@H](C)c1ccc(S(=O)(=O)Nc2c(C#N)cnn2C)cc1 195573237 YPJQSZKTPHJURJ-NSHDSACASA-N 318.402 2.606 30 40 DFEB C=CCNC(=S)OCC[C@H]1CCC[C@@H](c2cccnc2)N1 5638999 QARRGBHCRYFBSK-CABCVRRESA-N 305.447 2.732 30 40 DFEB C=CCn1c(N2CCC(C(=O)NC3CC3)CC2)nc2ccccc21 12219400 XVSYQDKOMPGCGD-UHFFFAOYSA-N 324.428 2.717 30 40 DFEB CN(C)/C(N)=N/Cc1ccc(Br)cc1C(F)(F)F 160769224 KBZVOMNIAYNYEM-UHFFFAOYSA-N 324.144 2.844 30 40 DFEB CC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100612998 NCFDOXWUWRWZFU-OAOQPFQOSA-N 320.352 2.846 30 40 DFEB COc1cccc(/C=N/O)c1OCc1ccc([N+](=O)[O-])cc1 103851689 NSEWWGAOFBQFFX-CXUHLZMHSA-N 302.286 2.991 30 40 DFEB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)o1 3441342 UMKNIKACHCXYOE-UHFFFAOYSA-N 318.716 2.909 30 40 DFEB Cc1csc(N2CCCN(Cc3ccc(C#N)o3)CC2)n1 92481735 BQZSJDDBDDHQFR-UHFFFAOYSA-N 302.403 2.629 30 40 DFEB Cc1nc(SCC(=O)NCc2ccco2)c(C#N)c(C)c1C 5172586 RFNGHRPNQAPULZ-UHFFFAOYSA-N 315.398 2.880 30 40 DFEB COc1cccc(/C=N/O)c1OCc1ccc(C(=O)O)cc1 4739719 ASSDOGWYUZXXPJ-RQZCQDPDSA-N 301.298 2.781 30 40 DFEB CC(C)(C)CS(=O)(=O)/N=C(\O)c1ccc(-n2cccc2)nc1 84694846 FZJHJRWKAGOZEH-UHFFFAOYSA-N 321.402 2.553 30 40 DFEB CC(C)(C)[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1O 95467019 ROIUBDFHCAMXKV-GJZGRUSLSA-N 301.390 2.819 30 40 DFEB CCc1ccc2nc(NCCNC(=O)C3CCC3)c(C#N)cc2c1 35311099 GQRDCJRBRSRGHK-UHFFFAOYSA-N 322.412 2.997 30 40 DFEB COc1cccc(COc2nn(C(C)(C)C)c(N)c2C#N)c1 225835660 JRIJJGIAVUFJIA-UHFFFAOYSA-N 300.362 2.680 30 40 DFEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)CCc1ccccc1 96042037 KVAOFCJXNSYUNY-JENIJYKNSA-N 315.413 2.580 30 40 DFEB Cc1ccc(S(=O)(=O)n2nc(C)c(CCC#N)c2C)cc1 2525588 SEOZKXDPWAUHNP-UHFFFAOYSA-N 303.387 2.502 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F 34884 JPINVBILMYHHMZ-HNNXBMFYSA-N 315.300 2.903 30 40 DFEB COc1cc(OC)cc(C(=O)[C@H](C#N)C(=O)c2cccs2)c1 103259751 DLXRMKPVORTLSG-ZDUSSCGKSA-N 315.350 2.971 30 40 DFEB CC[C@@H](C#N)NC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 97096077 MUVQUSOKGHQVIB-KRWDZBQOSA-N 321.380 2.502 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)CCc2ccccc2)c1 3216568 HDJQDTDWDZZBMK-UHFFFAOYSA-N 308.337 2.673 30 40 DFEB CCn1cc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)cn1 58230048 FQWIDNJBOKETRN-VOTSOKGWSA-N 316.357 2.825 30 40 DFEB COc1ccc(CC(=O)N[C@@](C)(C#N)CC(C)C)cc1OC 69463323 VRBCPKSMGVWULC-QGZVFWFLSA-N 304.390 2.691 30 40 DFEB Cc1ccc(S(C)(=O)=O)cc1NCc1ccccc1C#N 11037939 VXAWVGFVTVFSFZ-UHFFFAOYSA-N 300.383 2.882 30 40 DFEB Cc1noc(C)c1COc1ccccc1C(=O)NC[C@H](C)C#N 69617036 VAWRXFKUQPJCRG-LLVKDONJSA-N 313.357 2.760 30 40 DFEB COc1ccc(CNc2nccnc2C#N)c(C(F)(F)F)c1 301147225 BJNFWVMVRGOXON-UHFFFAOYSA-N 308.263 2.988 30 40 DFEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)cc4)cnc3c2c1 4828689 NHBUVICKAJYRKD-AWQFTUOYSA-N 318.336 2.774 30 40 DFEB N#CC1(NC(=O)CNc2ccc(Br)cc2)CCCC1 6821685 LMARKUFLDXRCAY-UHFFFAOYSA-N 322.206 2.814 30 40 DFEB COc1ccc([C@@H](CO)N(C)Cc2ccc(C#N)cc2F)cc1 71904370 NTYGZWYLTCOCJX-GOSISDBHSA-N 314.360 2.871 30 40 DFEB C=C[C@H](C)NC(=O)[C@H](C)c1c(C)nn(CC(F)(F)F)c1C 95993928 DYLSVOAYUDSKTO-DTWKUNHWSA-N 303.328 2.856 30 40 DFEB N#C[C@@H]1CN(C(=O)[C@H]2CC=CCC2)CCN1Cc1ccccc1 74682193 FXPHLHYMMHKBHF-ZWKOTPCHSA-N 309.413 2.579 30 40 DFEB C=CCOc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC 408856862 LQIDBANBHKDZAG-OJSJQURBSA-N 318.398 2.792 30 40 DFEB C=C(C)COCCNC[C@@H](O)Cc1ccc(C(F)(F)F)cc1 569686369 GLAVAIHBDZBTBG-HNNXBMFYSA-N 317.351 2.791 30 40 DFEB CCCc1noc(Cn2c(C)nnc2-c2cccc(C#N)c2)n1 96416371 HCKOYRPEHFZNDI-UHFFFAOYSA-N 308.345 2.509 30 40 DFEB C=CCN1C(=O)CC[C@]12CCCN(CC1CCOCC1)[C@H]2CC 96052468 PYGHQHXUIORUNW-HKUYNNGSSA-N 320.477 2.835 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1nccs1)C2 96039603 GCCCHZHBLSOKRI-GOEBONIOSA-N 308.447 2.717 30 40 DFEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2)cc1 5155899 OLSGFIWPENRBNJ-MDWZMJQESA-N 315.394 2.833 30 40 DFEB C=CCOc1ccccc1CNC(=O)N1CCC(OCC)CC1 78926237 LDWAVKQBGILPFK-UHFFFAOYSA-N 318.417 2.962 30 40 DFEB O=C(Cc1coc2cc3c(cc12)CCC3)/N=C1/NCCS1 44817073 IPAYQGLUXQKGOQ-UHFFFAOYSA-N 300.383 2.683 30 40 DFEB O=C1/C(=C/c2cnc(N3CCOCC3)nc2)CCc2ccccc21 59404728 CDXLATSKOUJJRY-LFIBNONCSA-N 321.380 2.526 30 40 DFEB C#CCn1cc(/C=C2/S/C(=N/C)N(C)C2=O)c2ccccc21 14008759 DIJOLEOFXLZTBO-JQJQOIMSSA-N 309.394 2.806 30 40 DFEB C=CCNc1nnc(SCC(=O)N(C(C)C)C(C)C)s1 5783577 OIKLMGFIVCZUKC-UHFFFAOYSA-N 314.480 2.874 30 40 DFEB CCC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 7506595 SYDVQZVENXZJBV-KRWDZBQOSA-N 302.374 2.713 30 40 DFEB N#CCC[C@H](C#N)CN1CCN(Cc2ccc(Cl)s2)CC1 89800310 QMCXKLQFFXUKDY-CYBMUJFWSA-N 322.865 2.963 30 40 DFEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCCC1 82051308 JQYDLNMBBDOHSZ-DGUWLTKGSA-N 319.445 2.609 30 40 DFEB biogenic N#CCCN(C(=O)CSCC#N)C12CC3CC(CC(C3)C1)C2 97101947 XMQNOWKEAADCOP-UHFFFAOYSA-N 317.458 2.954 30 40 DFEB C=C(C)CN(CC)C(=O)N[C@H](C)c1cn(-c2ccccc2)nn1 95416321 MLPOWBZXCJQXOK-CQSZACIVSA-N 313.405 2.936 30 40 DFEB Cc1cnccc1NS(=O)(=O)c1ccc(C#N)cc1Cl 96500775 QSSDSONCQOPSEX-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB COC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C 5539163 LHIKRLBCLMJVIC-QINSGFPZSA-N 310.310 2.963 30 40 DFEB CC(C)N1CCOc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc21 1776011347 ZIOWQJUDKFCRMO-UHFFFAOYSA-N 321.201 2.732 30 40 DFEB CCOc1cc(/C=N/n2c(C)nnc2C)ccc1OC(F)F 2790935 OEOINSMHJMKOCG-CAOOACKPSA-N 310.304 2.777 30 40 DFEB C=CCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C1CCCC1 55801460 QICJNJBCLCZNIQ-CQSZACIVSA-N 304.434 2.735 30 40 DFEB CCCCCOc1ccc(/C=N/NC(=S)NCCOC)cc1 23741465 QZKMLYXFRRHWOH-QGOAFFKASA-N 323.462 2.700 30 40 DFEB CC(C)(C#N)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 42106189 OWDAWYIGVKVKPG-UHFFFAOYSA-N 305.809 2.534 30 40 DFEB Cc1ccoc1C(=O)NC1CCN(Cc2ccccc2C#N)CC1 58341290 KDVGVDZMZWHORY-UHFFFAOYSA-N 323.396 2.854 30 40 DFEB Cc1cc[n+](CC(=O)Nc2ccc(C)cc2Br)cc1 13137542 HDRFKYMHWPDAJU-UHFFFAOYSA-O 320.210 2.992 30 40 DFEB CCCOC(=O)c1ccccc1/C=N/n1c(C)n[nH]c1=S 6073144 JWGVRHQKYVOYCY-OQLLNIDSSA-N 304.375 2.698 30 40 DFEB N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCOCC1 4268519 YQACWFJREXOPQW-UHFFFAOYSA-N 319.748 2.615 30 40 DFEB N/C(=N/OCC(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 5295465 NWUTUMWXCWKRGD-UHFFFAOYSA-N 321.739 2.755 30 40 DFEB N#Cc1c(F)cccc1NCCNC(=O)c1scnc1Cl 65402330 IOPVKVUEXVCKNK-UHFFFAOYSA-N 324.768 2.649 30 40 DFEB CCCc1cc(=O)[nH]c(SCCOc2ccc(C#N)cc2)n1 9513746 XGKXZGDEANIENF-UHFFFAOYSA-N 315.398 2.765 30 40 DFEB Cc1ccc2cc(C(=O)NCC#Cc3ccccn3)ccc2n1 95979202 FUIOEGWRMATUMU-UHFFFAOYSA-N 301.349 2.720 30 40 DFEB CCN1CCN(C[C@H](C)CNc2c(F)cc(C#N)cc2F)CC1 189447843 JBCDJKYPHXNRLC-CYBMUJFWSA-N 322.403 2.522 30 40 DFEB N#C[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCCc1ccccc1 40286613 XRQFPPJYNORNIR-OAHLLOKOSA-N 318.380 2.604 30 40 DFEB COc1ccc(C(=O)/N=C(\c2ccccc2)N2CCOCC2)cc1 226753131 FNYKSXVQCBNEEX-CZIZESTLSA-N 324.380 2.614 30 40 DFEB N#CCc1ccc(NC(=S)NCCCN2CCCC2)cc1 225433126 WWSQYLHDVBBQKG-UHFFFAOYSA-N 302.447 2.525 30 40 DFEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(OC)cc1 96057823 LUOWRHTVPPMFPI-RCCFBDPRSA-N 303.402 2.630 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)Cc1ccsc1)C2 96071445 WDHNLNVDNXUGGI-KRWDZBQOSA-N 304.459 2.934 30 40 DFEB C#CC(CC)(CC)NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1C2=C(C)C 17054385 ZICYFJFBRYHUNY-XNISGKROSA-N 317.429 2.988 30 40 DFEB CCCN1CCc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C1 18241835 WSJQJYMEJZDFNP-UHFFFAOYSA-N 322.412 2.979 30 40 DFEB C/C(=N\NC(=S)Nc1ccc(N(C)C)cc1)c1ccccn1 5390083 JOANQZDYMSKTFC-XDHOZWIPSA-N 313.430 2.858 30 40 DFEB N#Cc1cc2ccccc2nc1N1CCC[C@@H](NC(=O)C2CC2)C1 1889108954 RMAJCWANCZCBOX-MRXNPFEDSA-N 320.396 2.601 30 40 DFEB CC(C)(C)NC(=O)[C@@H]1CCN(c2cc(C#N)c3ccccc3n2)C1 1889109021 WGILTYGJQKUFJJ-CYBMUJFWSA-N 322.412 2.847 30 40 DFEB N#Cc1ccc(NC[C@H](O)COc2ccc(F)c(F)c2)c(F)c1 78512377 ZCMIAUUHWDDTSY-NSHDSACASA-N 322.286 2.827 30 40 DFEB N#C[C@@H](C(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCCC1 103502614 UUSJZABNFCVKAS-LBPRGKRZSA-N 311.168 2.938 30 40 DFEB C#CCS[C@H]1Nc2sc3c(c2C(=O)N1CC=C)CCC3 51353968 IEPKXGFLUPAFBC-HNNXBMFYSA-N 304.440 2.941 30 40 DFEB N#Cc1cnn(C(=O)c2ccc(OCc3ccccc3)cc2)c1N 58213917 FYUFYWJRRRBHLF-UHFFFAOYSA-N 318.336 2.604 30 40 DFEB N#Cc1ccc(C(=O)NCc2ncc(-c3ccccc3)[nH]2)cc1 58202478 ZXIWQDSIQDTCHI-UHFFFAOYSA-N 302.337 2.878 30 40 DFEB C=CCNC(=O)Cc1csc(COc2ccc(C)cc2)n1 27768016 PLTSNZCMQMNFRM-UHFFFAOYSA-N 302.399 2.875 30 40 DFEB CN(C)/C=N\c1nc2nccc(/C=C/c3ccc(F)cc3)n2n1 5318937 DBLIVBAFIUEKRS-ASXAAWBKSA-N 310.336 2.655 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN2Cc2ccc(C#N)cc2F)n1 69519374 RAHAFBKPHZBRAQ-MRXNPFEDSA-N 313.380 2.570 30 40 DFEB Cc1c(C(=O)N(CC#N)C2CC2)cnn1-c1ccc(Cl)cc1 95956369 SRPSWQKMBGZIJZ-UHFFFAOYSA-N 314.776 2.962 30 40 DFEB N#Cc1ccc(NCC2(O)CCOCC2)c(C(F)(F)F)c1 96419424 LURIWQLQXVZISD-UHFFFAOYSA-N 300.280 2.530 30 40 DFEB CC(=O)O[C@H]1C=C(C/C=C\CCCC(=O)OC(C)C)C(=O)C1 114645934 RDSSRNWAHMHCGH-VOKGJARPSA-N 308.374 2.886 30 40 DFEB N#Cc1ccnc(OC[C@@H]2CCCN(C[C@H]3CCCCO3)C2)c1 1888834680 DEJMIRTTXHMIOM-IAGOWNOFSA-N 315.417 2.613 30 40 DFEB N#Cc1cccc(C(=O)NCc2cccc(N3CCCC3=O)c2)c1 32310965 ILNDALLBQZZNPN-UHFFFAOYSA-N 319.364 2.615 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1 268494 CLEDYYWFJVAZHB-INIZCTEOSA-N 308.337 2.566 30 40 DFEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2)c2ccccc21 299836 FYIQUCIYYPFSHI-HXUWFJFHSA-N 321.376 2.988 30 40 DFEB COc1ccc(C(=O)/C=C\c2ccc(OCC(=N)N)cc2)cc1 104301446 PWYRYSNOQHLZBK-WCIBSUBMSA-N 310.353 2.906 30 40 DFEB COc1ccc(OC)c(C(=O)N(C)Cc2cccc(C#N)c2)c1 45244373 CXXMTZDSIVDDPB-UHFFFAOYSA-N 310.353 2.848 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc2c(s1)CCC2 12888344 GHOWDBDHRYVUET-SNVBAGLBSA-N 313.382 2.909 30 40 DFEB C#CCOc1ccc(CN2CCc3ccccc3[C@@H]2CO)cc1 93455506 KQQHDZHGYYHBRZ-FQEVSTJZSA-N 307.393 2.790 30 40 DFEB Cc1ccc(N(CCC#N)C(=O)c2cccc(C(N)=O)c2)cc1 69349773 JFESYXUSGWNHSM-UHFFFAOYSA-N 307.353 2.654 30 40 DFEB N#C[C@H](NS(=O)(=O)Cc1cccc(F)c1)C1CCCCC1 89775113 HAKGOGVOUQWCDG-HNNXBMFYSA-N 310.394 2.718 30 40 DFEB Cc1nc(CNC(=O)Nc2ccc(C#N)cc2)c2ccccn12 89708976 MIWPJCFWPDUDCU-UHFFFAOYSA-N 305.341 2.836 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 225858557 SHNJVFVNTJVCSE-CQSZACIVSA-N 316.449 2.789 30 40 DFEB COCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1 8468704 KIVDNNDGISUGKU-INIZCTEOSA-N 317.385 2.741 30 40 DFEB biogenic COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1 259862 WLISNYPSQRCRJY-KEBDBYFISA-N 308.341 2.748 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)c2cc(F)cc(F)c2)cc1 2634845 JUPNEWKPVIXQIZ-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB N#Cc1c[nH]c(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)c1 79024670 IJTJVIFOBPEFNU-CYBMUJFWSA-N 314.776 2.548 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCCC3)o2)nc1 59138177 PCTOEEWXQSGJGB-MHWRWJLKSA-N 301.306 2.629 30 40 DFEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2ccccc2)C1=O 58184438 FUMDALRAYJPGFL-GOSISDBHSA-N 305.337 2.525 30 40 DFEB Cc1ccc[n+](CC(=O)Nc2ccc(Br)cc2C)c1 13137543 JYDCSNLIVACUNK-UHFFFAOYSA-O 320.210 2.992 30 40 DFEB COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1ccc(F)cc1 4024355 KHVPYAVJPGUANF-MRXNPFEDSA-N 303.333 2.823 30 40 DFEB Cc1nc2sccn2c1/C=N/Nc1ccccc1C(=O)O 5071834 WZQVLCNTXJZILW-OVCLIPMQSA-N 300.343 2.848 30 40 DFEB C#CCOc1ccc(NC(=O)NCC2(CCOC)CC2)cc1 96481390 LDPOGUGGWSHAAG-UHFFFAOYSA-N 302.374 2.637 30 40 DFEB CN(C[C@@H](O)c1ccc(F)cc1)c1nc2ccccn2c1C#N 97082469 LDKGTEQVHLEVON-OAHLLOKOSA-N 310.332 2.515 30 40 DFEB CC[C@@H](NC(=O)c1ccc(C#N)[nH]1)c1ccc2c(c1)OCCO2 95433569 JLMGZONZBQPUOQ-CYBMUJFWSA-N 311.341 2.539 30 40 DFEB CN(CCCNC(=O)CNc1ccc(C#N)cc1)c1ccccc1 95975589 QIEZMRILRXKYQY-UHFFFAOYSA-N 322.412 2.613 30 40 DFEB C[C@@H](CC#N)N(C)C(=O)Nc1cccc(Cn2ccccc2=O)c1 86285308 IUIBPRPIJGHLBV-AWEZNQCLSA-N 324.384 2.662 30 40 DFEB CC[C@@H](Oc1ccccc1F)/C(O)=N/c1nc2ncccn2n1 75093688 JNQUVVORNAHMMJ-LLVKDONJSA-N 315.308 2.709 30 40 DFEB N#Cc1cccc(NC(=O)N2CC[C@@H](CN3CCCCC3)C2)c1 75502593 XAFPKLIDRCXGCF-INIZCTEOSA-N 312.417 2.898 30 40 DFEB CC(C)(C)OC(=O)N1C[C@@]2(C#N)C[C@@H]1CN2Cc1ccccc1 32629496 SPNNJUAOBDOVFF-QAPCUYQASA-N 313.401 2.774 30 40 DFEB CC[C@@H](C)n1nc(OCc2ccccc2OC)c(C#N)c1N 225833924 LRZXATNLKHALFO-LLVKDONJSA-N 300.362 2.896 30 40 DFEB N#CCC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1 195567426 OCIRWRJJEWEHEV-UHFFFAOYSA-N 312.200 2.551 30 40 DFEB COc1cc2c(cc1OC)C(=O)/C(=C/c1c(C)nn(C)c1C)C2 95473866 SNDSSIHMBATPCE-NTUHNPAUSA-N 312.369 2.877 30 40 DFEB C#Cc1ccc([C@@H]2C[C@@]2(NC(=O)OC(C)(C)C)C(=O)OC)cc1 242592371 ORPNCHFOKMFFCL-KSSFIOAISA-N 315.369 2.592 30 40 DFEB C[C@H](Cc1ccco1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1 40105619 MESZYPINWGGQOL-SNVBAGLBSA-N 324.789 2.714 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@]12O 4743425 GLOZYJRFVSVZDB-XNIJUTNWSA-N 304.430 2.994 30 40 DFEB in-vitro COc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccc(C)o1 7017208 PUAKHFKRACSPAE-UHFFFAOYSA-N 314.341 2.506 30 40 DFEB C[C@](O)(CO)C(=O)/C=C/c1cccc(OCc2ccccc2)c1 1410182 GRIYEVMLUXXWJN-VYENPZKTSA-N 312.365 2.591 30 40 DFEB CC[C@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C#N)C1=O 3378027 IQTVBVHAASVACM-LJQANCHMSA-N 319.364 2.916 30 40 DFEB C[C@@H](NC(=O)c1ccnc(-n2ccnc2)c1)c1ccc(C#N)cc1 58341933 HRAFEEQASZDIMH-CYBMUJFWSA-N 317.352 2.630 30 40 DFEB Cc1cccc(OCCN2C(=O)/C(=N\O)c3cc(C)ccc32)c1 39853933 LPECCQYSZHGMHK-ZPHPHTNESA-N 310.353 2.907 30 40 DFEB CCS/C(=N\c1[nH]cnc1C(=O)NC)Nc1ccccc1 6381061 GXWNFBKVQHVSBN-UHFFFAOYSA-N 303.391 2.622 30 40 DFEB Cc1cnn([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)c1 71185969 BPOJBNDXLOUFKA-HNNXBMFYSA-N 300.406 2.829 30 40 DFEB COC(=O)C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 16138637 RFUGWGUTRYZFMT-MRXNPFEDSA-N 308.337 2.592 30 40 DFEB CC(C)(C)n1ccn(CN(CCC#N)C[C@H]2CCOC2)c1=S 71856493 LCVXGUHPCXUBJX-CQSZACIVSA-N 322.478 2.984 30 40 DFEB CC(C)[C@@H](NS(=O)(=O)CC#N)c1ccc(C(F)(F)F)cc1 95439841 JNCAZTUQRBJKQU-GFCCVEGCSA-N 320.336 2.845 30 40 DFEB N#Cc1ccc(N2CCC(OC3CCOCC3)CC2)c(F)c1 77227068 VPMPVGAKMIRHGM-UHFFFAOYSA-N 304.365 2.862 30 40 DFEB N#Cc1c[nH]c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1 78996830 RQBJUVQMRLFFNG-UHFFFAOYSA-N 323.274 2.757 30 40 DFEB COc1ccc(CCN2C=C[C@H](C#N)C(C(C)=O)=C2)cc1OC 5496265 JYXOACNEXGLRQU-OAHLLOKOSA-N 312.369 2.688 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1cccs1 2332241384 DKAFEJITTKMSBX-MELADBBJSA-N 321.515 2.609 30 40 DFEB N#Cc1cccnc1NCCNc1ncccc1C(F)(F)F 52430274 UXWOSSUNRHHAHH-UHFFFAOYSA-N 307.279 2.891 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(O)c1 18191052 UQLLGOFOFHUFOV-OAHLLOKOSA-N 310.357 2.642 30 40 DFEB C=CCCCN(C)C(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1 72290933 NGLDRTFZCKHLHF-UHFFFAOYSA-N 312.373 2.867 30 40 DFEB CN(C(=O)c1ccc(C#N)cc1)C1CCN(c2ccccn2)CC1 58167555 LHTNEMIOLTXLHE-UHFFFAOYSA-N 320.396 2.694 30 40 DFEB Cc1cccc2nc(C(=O)N(CCC#N)Cc3cccnc3)cn12 69347594 JISDSSUCDDENSB-UHFFFAOYSA-N 319.368 2.594 30 40 DFEB Cc1ccc(NS(=O)(=O)c2ccc(C#N)cc2Cl)cn1 97081324 QZIWQJVWIVWFLC-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 30882512 DMOOBRRWJCJCQH-SQNIBIBYSA-N 317.477 2.919 30 40 DFEB biogenic,in-vitro COC(C)(C)C[C@H](C)NC(=O)NCCc1cccc(C#N)c1 252496646 PNUDBUPSRJOTND-ZDUSSCGKSA-N 303.406 2.604 30 40 DFEB CCn1c(=O)c(C(=O)Nc2ccccc2C#N)cc2cccnc21 5304044 FMDHLMZVECPDEI-UHFFFAOYSA-N 318.336 2.540 30 40 DFEB CC(=O)/N=C1/SC2=CS[C@@H](c3ccccc3)N2N1C(C)=O 101633420 YVGVBIOPZKDMQE-NPIURYIMSA-N 319.411 2.946 30 40 DFEB N#Cc1ccc(OCCCNc2ccc3c(c2)C(=O)NC3)cc1 58470130 MPSIGVJWDLDGNA-UHFFFAOYSA-N 307.353 2.683 30 40 DFEB N#Cc1ccc(CNS(=O)(=O)/C=C/c2ccccc2)c(F)c1 69966879 DWYBSSXKAAZRCF-CMDGGOBGSA-N 316.357 2.788 30 40 DFEB CCS[C@H]1CC[C@@]1(O)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944334 LYOAUEHDSPEVSP-UONOGXRCSA-N 307.375 2.525 30 40 DFEB COC(=O)c1ncccc1OCc1cn2ccccc2c1C#N 89401312 WDTXHVANZQGVDN-UHFFFAOYSA-N 307.309 2.572 30 40 DFEB CCCN(CC#N)S(=O)(=O)Cc1cc(Cl)ccc1F 194655227 HQZGSQZPTQQNSF-UHFFFAOYSA-N 304.774 2.544 30 40 DFEB COc1ccc(S(=O)(=O)c2oc(C(C)(C)C)nc2C#N)cc1 80345399 PTGXKAGSXHSQOR-UHFFFAOYSA-N 320.370 2.685 30 40 DFEB N#Cc1nnc2ccccc2c1N[C@H](C1CC1)[C@H](CO)C1CC1 577033603 NZRPZFNYFPAIJI-RHSMWYFYSA-N 308.385 2.710 30 40 DFEB C=C[C@]12C[N@@+](C)([O-])[C@@H]3C[C@@]14C(=Nc1ccccc14)[C@@H]1C[C@H]2[C@H]3CO1 1077996738 OISZCFMVBRTVHR-NFFDFZIVSA-N 322.408 2.948 30 40 DFEB biogenic CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)CCc1cncc(F)c1 96491217 WJPWMBSKSJWYGS-NSHDSACASA-N 316.398 2.874 30 40 DFEB C[C@@H](NCc1ncnn1C(C)(C)C)c1ccc(C#N)cc1F 252482950 DRAUDACCPIUOMO-LLVKDONJSA-N 301.369 2.895 30 40 DFEB CCOc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)cc1 14164864 BVKPVLKFGDFSOI-GTNSWQLSSA-N 324.384 2.945 30 40 DFEB CCOC(=O)N1CCN(CC#C[C@@]2(C)CCCC(C)(C)O2)CC1 19626636 DKGRGAURYRGJSG-GOSISDBHSA-N 322.449 2.502 30 40 DFEB Cc1ccc(/C(N)=N\O[C@H](C)C(=O)N(C)C2CCCCC2)cc1 50515033 NMEYQPFPVSCNTJ-CQSZACIVSA-N 317.433 2.812 30 40 DFEB Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c(C#N)c1C 4143916 PWPPALRPZQVLHT-URBCHYCLSA-N 316.382 2.698 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)Cc1ccc(Br)cc1 42296359 LHZIKGRAOWTONU-LLVKDONJSA-N 309.207 3.000 30 40 DFEB C=CCNC(=O)c1ccc(NC(=O)c2cccnc2S)cc1 104287775 LZSTXSHLHRUIIJ-UHFFFAOYSA-N 313.382 2.538 30 40 DFEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(F)c(Cl)c1 8300590 STFYOMPVCHFGTC-SGMGOOAPSA-N 320.795 2.553 30 40 DFEB biogenic,in-vitro CNC(=O)[C@@H](C#N)C(=O)/C=C(\C)c1ccccc1C(F)(F)F 102708190 JLGWTRTUZWDXDM-DJYGCBNOSA-N 310.275 2.564 30 40 DFEB CC1=NOC(=O)/C1=C\c1ccc(N(C)C)c(Br)c1 27550011 AKHJNEPWXLXQSC-POHAHGRESA-N 309.163 2.831 30 40 DFEB CCn1cc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)cn1 58232464 UQFLBCDJBPQFFH-GQCTYLIASA-N 311.320 2.519 30 40 DFEB Cc1ccccc1C(=O)NCCC(=O)OCc1ccc(C#N)cc1 10596537 HIJMUFYMVQBGQK-UHFFFAOYSA-N 322.364 2.730 30 40 DFEB C=CC[C@@](O)(CCN1CCOCC1)c1ccc(OCC)cc1 27346373 JZYGRENFZABWKM-GOSISDBHSA-N 305.418 2.571 30 40 DFEB CCN1C(=O)/C(=N/[C@H](C(C)=O)c2ccccc2)SC1=S 5257449 PGOHXMBAJPIWKD-DHVNXZJSSA-N 306.412 2.595 30 40 DFEB COc1cc2c(cc1/C=N/c1ccc(O)c(C(=O)O)c1)OCO2 409108565 VGKDHUOPRUZNPD-REZTVBANSA-N 315.281 2.578 30 40 DFEB CN(CC(=O)Nc1sccc1C#N)Cc1ccc(F)cc1F 24948179 HODKTWBPLIJZNX-UHFFFAOYSA-N 321.352 2.968 30 40 DFEB C#CCn1cc(-c2ccc(I)cc2)cn1 85390795 VGHVTSDWABWANK-UHFFFAOYSA-N 308.122 2.788 30 40 DFEB Cc1csc(C(=O)NCC#CCN2CCc3ccccc3C2)c1 75165045 JCOJDHPXEDMOKL-UHFFFAOYSA-N 324.449 2.848 30 40 DFEB CC(C)CCS(=O)(=O)/N=C(\O)c1cccc2ncccc12 96493297 DTKWUPLYRHJJLQ-UHFFFAOYSA-N 306.387 2.915 30 40 DFEB CCOc1ccccc1-n1nc(C#N)c(N2CCCCCC2)n1 256047993 PYEZKLHFLNJZTG-UHFFFAOYSA-N 311.389 2.918 30 40 DFEB N#C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1 4262755 AREKCNNRHAPWTD-XSFVSMFZSA-N 306.285 2.811 30 40 DFEB Cc1ccc(CN2CCN(/N=C\c3cccn3C)CC2)c(C)c1 19902401 XLHBGFNIAHRYER-ZHZULCJRSA-N 310.445 2.794 30 40 DFEB N#Cc1cnc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)c(Cl)c1 1889070221 CNMAVIYLMXCDMC-CHWSQXEVSA-N 302.809 2.527 30 40 DFEB COCc1c(C#N)c(NCc2ccco2)nc(C)c1[N+](=O)[O-] 20790846 WHDICIUQIPJDML-UHFFFAOYSA-N 302.290 2.521 30 40 DFEB CCCCCCCCC1=NN2CCS(=O)(=O)N=C2S1 101869568 OXPKOZZVRDAPIC-UHFFFAOYSA-N 303.453 2.799 30 40 DFEB CCCCCCCOc1ccc(S(=O)(=O)O)cc1C(=O)O 102069769 OPSUOSKJINYJDB-UHFFFAOYSA-N 316.375 2.981 30 40 DFEB Cn1c(/C(C#N)=N/OC(=O)c2ccccc2)nc2ccccc21 536104 ZKPNIZPZBNDXJZ-XSFVSMFZSA-N 304.309 2.658 30 40 DFEB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N(C)Cc1cccc(C#N)c1 25104508 DEIKBEVNHMKYOP-SCLBCKFNSA-N 322.364 2.745 30 40 DFEB CCOc1ccc(C(=O)CCC(=O)N(CC#N)C2CC2)cc1 58282915 CYIXJKUTFYHPIP-UHFFFAOYSA-N 300.358 2.563 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OC(F)F)cc1 3376350 VHFUUIQQNQOZAL-DJKKODMXSA-N 316.263 2.918 30 40 DFEB Cc1ccc2occ(/C=N/Nc3oc(C)nc3C#N)c(=O)c2c1 5559805 XFTYXISGAHBRPQ-CNHKJKLMSA-N 308.297 2.716 30 40 DFEB C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccncc2)o1 97601415 IIGRRNJSJPFFGS-UHFFFAOYSA-N 318.402 2.648 30 40 DFEB Cc1nonc1C(=O)Nc1nc(-c2cccc(C#N)c2)cs1 95434594 UYPDLRCCLPAEPH-UHFFFAOYSA-N 311.326 2.626 30 40 DFEB CN1CC[C@@H]2[C@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 95426367 MTURRKJAQBYDCQ-CHWSQXEVSA-N 324.350 2.893 30 40 DFEB CCN(CC)[C@H]1CS(=O)(=O)OC2=C1CCCc1ccccc12 31760538 DYNUARQSAVSHHB-INIZCTEOSA-N 321.442 2.804 30 40 DFEB C=CCNC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225573978 WGQONJHBIIOFDP-UHFFFAOYSA-N 310.800 2.993 30 40 DFEB C[C@]1(c2c(F)cccc2F)C[C@@H]1NC(=O)c1cc(C#N)c[nH]1 95406948 FACZKWZMUYBJQX-BBRMVZONSA-N 301.296 2.625 30 40 DFEB CC(=O)OCC#CCOc1ccccc1C(=O)Nc1ccccc1 6318082 UPVYIVSQKOQKTB-UHFFFAOYSA-N 323.348 2.884 30 40 DFEB C#CCn1cc(/C=C2/S/C(=N\C)N(C)C2=O)c2ccccc21 100248867 DIJOLEOFXLZTBO-RUCSPORFSA-N 309.394 2.806 30 40 DFEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)c1cccc(Cl)c1 23105921 ZQHHUTUHCOVYKC-MRVPVSSYSA-N 318.789 2.947 30 40 DFEB N#Cc1cc(F)c(NCCNC(=O)c2cccs2)c(F)c1 58268395 QGCKBWDUHDZBRZ-UHFFFAOYSA-N 307.325 2.740 30 40 DFEB C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccnc1 44937242 LWCFHDPNUMWSLS-JTQLQIEISA-N 321.789 2.646 30 40 DFEB COc1ccc(/C=N/C[C@H]2COc3ccccc3O2)cc1OC 13155029 HQGUOPYQTFSSMQ-FVOVHSBVSA-N 313.353 2.963 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H](CC)CO)[C@H]3C[C@@H]12 4084902 MYEOACLALNDWBH-CFIJBQEISA-N 321.461 2.661 30 40 DFEB biogenic Cc1cccc(N(CCC#N)C(=O)CNC(=O)OC(C)(C)C)c1 69779808 XBXKSMAMLDIVMJ-UHFFFAOYSA-N 317.389 2.766 30 40 DFEB N#Cc1cccc(S(=O)(=O)NCCCOC2CCCCC2)c1 15359802 RTGPTSWMASHYOV-UHFFFAOYSA-N 322.430 2.576 30 40 DFEB C#CCC1(COC(=O)C[C@H](C)NC(=O)C2CCCC2)CCC1 95454239 VWRMITGCDUAUSP-AWEZNQCLSA-N 305.418 2.808 30 40 DFEB C#CCOCCC(=O)N(C)c1ccc(Br)cc1C 95439370 FHAHPMGVVAWVDZ-UHFFFAOYSA-N 310.191 2.760 30 40 DFEB COC(=O)c1cccc(/N=C\c2cccc([N+](=O)[O-])c2O)c1 409108323 VZBPCACJWYAJEK-SXGWCWSVSA-N 300.270 2.838 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2cccc([N+](=O)[O-])c2O)cc1 35191246 UMVNXCZRVFYWPS-RIYZIHGNSA-N 302.246 2.655 30 40 DFEB C=CCCO[C@@H](C)c1nc(-c2ccc(S(C)(=O)=O)cc2)no1 78774923 MVLOYFHCZXHMPZ-NSHDSACASA-N 322.386 2.794 30 40 DFEB CCCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1F 225860050 LJSZDGSLZZMNPY-UHFFFAOYSA-N 300.337 2.672 30 40 DFEB N#Cc1ccc(CNc2ccc(C(N)=O)c(N3CCCCC3)c2)o1 283097396 SQAFCXNEJWAPMG-UHFFFAOYSA-N 324.384 2.853 30 40 DFEB C=CCN(CC=C)C(=O)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 2581929 WGIBTQCOXPGICV-UHFFFAOYSA-N 323.736 2.772 30 40 DFEB Cc1csc(CCNC(=O)N[C@H](C)c2ccc(C#N)cc2)n1 41320492 VPEAWWYFURJLDW-GFCCVEGCSA-N 314.414 2.926 30 40 DFEB CS(=O)(=O)c1ccc(CNc2cccc(F)c2C#N)cc1 52100729 MFOPKZWFDFMPMK-UHFFFAOYSA-N 304.346 2.713 30 40 DFEB O=C1C(Cl)=C(N2CCCC[C@H]2CCO)C(=O)c2ccccc21 510401 GDXNVVNZMLVTIJ-NSHDSACASA-N 319.788 2.753 30 40 DFEB N#Cc1c(NC(=O)CCN2CCCCC2)sc2c1CCC2 22197382 AMKRONPNFZQJGR-UHFFFAOYSA-N 303.431 2.923 30 40 DFEB CC1(C)Cc2c(C#N)c(OCC#N)nc(-c3ccco3)c2CO1 12325079 WACNOZBPVATNHD-UHFFFAOYSA-N 309.325 2.967 30 40 DFEB CCCCn1cnc2c(c(CC#N)nn2-c2ccccc2)c1=N 100135265 STZJKQMYVJOMDY-UHFFFAOYSA-N 306.373 2.568 30 40 DFEB in-vitro O=[N+]([O-])c1ccc(CON=C2CCC3(CC2)OCCO3)cc1 54231175 TWBYVSCKUMVDAF-UHFFFAOYSA-N 306.318 2.785 30 40 DFEB N#Cc1ccc(OCC(=O)Nc2ccn(-c3ccccc3)n2)cc1 43054596 IBIXKBSWYXRCDW-UHFFFAOYSA-N 318.336 2.761 30 40 DFEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CC1CC1 34769426 ZRBQIFIUDPKXJG-UHFFFAOYSA-N 311.410 2.732 30 40 DFEB C[C@@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 104002930 IBKDBFFTYVJTSO-WRRLDBKXSA-N 318.413 2.785 30 40 DFEB CCCCCCCCCCS(=O)(=O)NCCCC(=O)O 100922032 JDARMAVKLJBDDZ-UHFFFAOYSA-N 307.456 2.911 30 40 DFEB CCCNC(=O)CNc1ccccc1Oc1ncccc1C#N 55844353 VVNKTFRIOFQSMG-UHFFFAOYSA-N 310.357 2.684 30 40 DFEB O/C(=N\c1nc(-c2ccccn2)n[nH]1)[C@@H]1COc2ccccc2C1 48275824 WWNYBTUMWBWQPR-LBPRGKRZSA-N 321.340 2.706 30 40 DFEB Cc1cc(NC(=O)CCc2cc(F)ccc2F)n(CCC#N)n1 58213501 XLCWIXFFBRKDMJ-UHFFFAOYSA-N 318.327 2.955 30 40 DFEB CC(=O)c1c(C)cc(C)c(Cn2nc(C)c(C)c(C#N)c2=O)c1C 28189559 BPIWVFTVEFILMU-UHFFFAOYSA-N 323.396 2.908 30 40 DFEB COc1ccc(-c2nc(C)c(C(=O)OCC#N)s2)cc1OC 10692430 BMHQGEWRVRUKFG-UHFFFAOYSA-N 318.354 2.816 30 40 DFEB Cn1ccnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 4804500 WCOZTOOBMYQLPD-UHFFFAOYSA-N 306.778 2.676 30 40 DFEB N#Cc1ccccc1CSc1nnnn1-c1cccc(F)c1 7007441 WQYFEBCPJYIHMX-UHFFFAOYSA-N 311.345 2.965 30 40 DFEB Cc1cc(C)cc(Oc2cc(-n3ncc(C#N)c3N)nc(C)n2)c1 19910308 AXYAYYHNWUUFDZ-UHFFFAOYSA-N 320.356 2.834 30 40 DFEB O=C(O)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 409088926 MIHLOASVLUROQY-CPNJWEJPSA-N 310.353 2.972 30 40 DFEB CN(C)c1ccc(/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 409385966 OZSXIHUUECNYRM-NHDPSOOVSA-N 320.396 2.943 30 40 DFEB N#CCCNC(=O)CN(Cc1c(F)cccc1F)C1CCCC1 69484648 KNIPGTYNWQLBOH-UHFFFAOYSA-N 321.371 2.739 30 40 DFEB N#Cc1cccc(C(=O)NC[C@@H](O)c2ccccc2Cl)c1 72294098 AWAHKTYBAABGKM-OAHLLOKOSA-N 300.745 2.675 30 40 DFEB N#Cc1c(Cn2cnc(C3CCC3)cc2=O)cn2ccccc12 89705068 HXNJITLDBYRNSZ-UHFFFAOYSA-N 304.353 2.683 30 40 DFEB CCOC(=O)/C(=N/O)c1c(C)nn(-c2cccc(Cl)c2)c1C 100206562 YQHWSMFMFXMOAC-NBVRZTHBSA-N 321.764 2.884 30 40 DFEB COc1cc(/C=N/c2nonc2NC(C)=O)ccc1OC(C)C 42417 YLRLXLUCEYVKQB-LZYBPNLTSA-N 318.333 2.574 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccs1 13132459 LUTSGHPMAOLNII-CYBMUJFWSA-N 300.387 2.998 30 40 DFEB CSc1sc(C#N)c(N)c1S(=O)(=O)c1ccccc1 338930 OVLKSDPRPCJPJR-UHFFFAOYSA-N 310.425 2.757 30 40 DFEB C#CCN(Cc1cccc(C(N)=O)c1)[C@H]1CCc2ccccc21 52846014 CJPDNXVDHAWYMQ-IBGZPJMESA-N 304.393 2.908 30 40 DFEB COc1ccc(CCN(C)C[C@@H](C#N)CCC#N)cc1OC 58170506 VWSRULHGTBYXFE-OAHLLOKOSA-N 301.390 2.622 30 40 DFEB O=C(NCC#Cc1ccccc1)N[C@H]1CCOc2ccccc21 45610973 KGELANWBVLXLKF-KRWDZBQOSA-N 306.365 2.861 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2cccc(-n3cccn3)c2)cc1 45774213 LHUQKOLQDLJIMV-UHFFFAOYSA-N 324.365 2.545 30 40 DFEB COc1cc(/C=C/C(=O)[C@H](C#N)c2ccccn2)cc(OC)c1 49456710 PSYFKKALUWVMCS-FYCOFBDGSA-N 308.337 2.988 30 40 DFEB CN/N=C(/Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1 6187416 GUBGQBYPVCQKBY-HKWRFOASSA-N 309.329 2.637 30 40 DFEB N#Cc1cccc(NC(=O)CCNC(=O)Nc2ccccc2)c1 14069454 UNLADCFNQQDMMT-UHFFFAOYSA-N 308.341 2.709 30 40 DFEB C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C#N)c1 6509288 GITZFPDIIRRVPS-LLVKDONJSA-N 309.325 2.726 30 40 DFEB Fc1ccc(/C=N/Nc2nc3ccccc3n3cnnc23)cc1 4793941 MQRUUEATOMEFFC-GIJQJNRQSA-N 306.304 2.863 30 40 DFEB CCCNC(=O)[C@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 96412868 NBPBROCSGJVYHF-AWEZNQCLSA-N 322.412 2.849 30 40 DFEB CCOC(=O)C1=C(C)/C(=N\Nc2ccccc2OC)N=C1C 5957858 NFPIYLLFARYXPF-XDJHFCHBSA-N 301.346 2.775 30 40 DFEB CN(C)c1ccccc1Cn1cc(C#N)c(=O)c2ccccc21 193490981 HDXVTCMZABNIAC-UHFFFAOYSA-N 303.365 2.987 30 40 DFEB C=C(C)CN(CC)C(=O)N[C@@H](C)c1cn(-c2ccccc2)nn1 95416320 MLPOWBZXCJQXOK-AWEZNQCLSA-N 313.405 2.936 30 40 DFEB COc1ccc(/C=N/CC[C@@]2(O)C[C@@H](C)N(C)C[C@@H]2C)cc1 6576980 WOAIYBQMKKZABM-BCWAKYKLSA-N 304.434 2.595 30 40 DFEB CCCCCCCCCCCCNC(=O)C(=O)NCCOC 103752220 IGURUICYVHJMNB-UHFFFAOYSA-N 314.470 2.786 30 40 DFEB Cc1nc(C)c(C#N)c(S[C@@H](C)C(=O)N2CCCCCC2)n1 25247014 HTSFYIXHPYBZKO-LBPRGKRZSA-N 318.446 2.848 30 40 DFEB C#CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C 4050680 LMLYKHUGZNVIDX-UHFFFAOYSA-N 315.394 2.852 30 40 DFEB Cc1cccc(NC2CCN(C(=O)C#Cc3ccccc3)CC2)n1 81756366 APEVOMDFMKWZKN-UHFFFAOYSA-N 319.408 2.845 30 40 DFEB CN(C(=O)c1cc(F)c(F)c(F)c1F)c1ncccc1C#N 97085621 PLTHKFCEDMYPHX-UHFFFAOYSA-N 309.222 2.786 30 40 DFEB C#CCNC(=O)[C@@H](C)SCc1cc(-c2cccs2)on1 89478426 GSSULPSTQFHSPS-SNVBAGLBSA-N 306.412 2.774 30 40 DFEB C=CCNC(=S)Nc1nc(C)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225925771 XBNJKBBHJPBBNW-VXGBXAGGSA-N 319.478 2.740 30 40 DFEB N#Cc1cccc(Cl)c1N1CCC[C@@H](N2CCCC2=O)C1 96429471 YTECVPYGARRTII-CYBMUJFWSA-N 303.793 2.803 30 40 DFEB C#C[C@@H](COC)NC(=O)c1cccc(SC(F)(F)F)c1 583651003 DAMAKCVJRWEKKU-JTQLQIEISA-N 303.305 2.677 30 40 DFEB N#Cc1cccc(CN2CCC(COc3ncccn3)CC2)c1 1888853631 XHCZJIWNGFJOAK-UHFFFAOYSA-N 308.385 2.639 30 40 DFEB O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1cccs1 100476743 FIQOICBWHOUEEI-YFHOEESVSA-N 316.294 2.754 30 40 DFEB N#CCNC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1 60336370 YORXVQKFXOEWOL-KRWDZBQOSA-N 304.353 2.634 30 40 DFEB Cc1nn(-c2ccc(F)cc2)c(C)c1C/C(O)=N/c1ncn[nH]1 52555556 PFPBRNMLDYBOPV-UHFFFAOYSA-N 314.324 2.577 30 40 DFEB C=C(Br)CNC(=O)C(C(F)(F)F)C(F)(F)F 1697505 JJCKTWSLTCPDNE-UHFFFAOYSA-N 314.023 2.752 30 40 DFEB C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccc(Br)cc1 4748041 SEDLFYSLBUWMND-MFOYZWKCSA-N 321.178 2.677 30 40 DFEB N#Cc1ccccc1OCCCS(=O)(=O)c1ccc(F)cc1 58085910 JHJHEZKTICOKJM-UHFFFAOYSA-N 319.357 2.940 30 40 DFEB Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1 3311192 SXVWODWNOKBXKU-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)cc1 12925954 ZRVQPPKJTFJBAE-UHFFFAOYSA-N 319.364 2.837 30 40 DFEB N#Cc1c(Cn2nnc(-c3cccc(F)c3)n2)cn2ccccc12 12907759 JTWYDOXGBIPDCR-UHFFFAOYSA-N 318.315 2.652 30 40 DFEB CCc1sc([C@H](C)NS(=O)(=O)[C@H](C#N)CC)cc1C 89280314 RFGMRZFRFVSBLM-QWRGUYRKSA-N 300.449 2.902 30 40 DFEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/NC(N)=S)cc1OC 33777401 VJMXDQZEELBCGU-XUNMKLQISA-N 315.826 2.693 30 40 DFEB CCOc1cc(CNC(=O)c2ccc(C#N)cc2)ccc1OC 72331616 PMUBHJHRHSNTRI-UHFFFAOYSA-N 310.353 2.896 30 40 DFEB Cc1ccc(C(=O)/C=C\N[C@@H](Cc2ccccc2)C(=O)O)cc1 16291703 MTXHITDXSOUXMD-CPFIRTDXSA-N 309.365 2.977 30 40 DFEB CC(/C=C/c1ccccc1)=N\NS(=O)(=O)c1ccc(N)cc1 16968945 BYOFGONJROZYIA-OZOLYBCPSA-N 315.398 2.636 30 40 DFEB CO/N=C/c1c(N(C(C)C)C(C)C)nc2ccc(C)cn2c1=O 2702512 NZQOMYGUXAHTGL-GIJQJNRQSA-N 316.405 2.606 30 40 DFEB N#Cc1ccccc1-c1ccc(CN2CCOC[C@@H]2C#N)cc1 76093233 WAQXNKNOWHYUCO-SFHVURJKSA-N 303.365 2.950 30 40 DFEB N#C[C@H](COC(=O)c1cn2ccccc2n1)Cc1ccccc1 79024035 AJFVXUNEGFUIFZ-OAHLLOKOSA-N 305.337 2.874 30 40 DFEB N#Cc1cccc(OCCn2cccc(C(F)(F)F)c2=O)c1 47370125 UIGLNCMFOSMSCA-UHFFFAOYSA-N 308.259 2.818 30 40 DFEB N#Cc1ccc(NCc2cccc(NC(=O)[C@H]3CCCO3)c2)nc1 58434595 AXAGZQXHGTZPQL-MRXNPFEDSA-N 322.368 2.683 30 40 DFEB C[C@@H]1CN(C(C)(C)CNCc2ccc(C#N)cc2)C[C@@H](C)O1 48314403 FNILTKBVZXXQMC-HUUCEWRRSA-N 301.434 2.536 30 40 DFEB C=CCSC/C(O)=N/S(=O)(=O)c1ccc(OCC)cc1 48452693 IZVKAOJTOWJBAI-UHFFFAOYSA-N 315.416 2.650 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](Cc1ccccc1)C(=O)O 6671795 GSNBKABIXPEKSY-HNNXBMFYSA-N 311.297 2.574 30 40 DFEB CC1=NN(C(=O)CC#N)[C@@](O)(c2ccc(Cl)cc2Cl)C1 408563307 KZQKSODNLFCQQY-ZDUSSCGKSA-N 312.156 2.660 30 40 DFEB Cc1cc(C)c(S(=O)(=O)N/N=C/c2ccccc2O)c(C)c1 17054650 HEFRIWDMNXRZLJ-LICLKQGHSA-N 318.398 2.630 30 40 DFEB COCC(=O)Nc1ccc(OCc2cccc(C#N)c2)c(F)c1 69463196 ZBEZORMNMLIGOS-UHFFFAOYSA-N 314.316 2.861 30 40 DFEB CCN(CC)CC#C[C@H](C)OC(=O)c1cc2c(s1)CCOC2 95429451 SAQHEXAHXSCTDT-ZDUSSCGKSA-N 321.442 2.711 30 40 DFEB CCN1C[C@H](CN(C)C[C@H](C#N)CCC#N)Oc2ccccc21 32814684 URVCPDVXGRMGKT-HOTGVXAUSA-N 312.417 2.649 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C=O)[C@@H]2c2ccc(F)cc2)cc1 218658473 JCZRHEAMODDNHH-YESZJQIVSA-N 318.369 2.889 30 40 DFEB Cc1c(C(=O)/C=C\c2ccccc2)[n+](=O)c2ccccc2n1O 138190892 LDDSKWFBAFJHJV-QXMHVHEDSA-N 307.329 2.998 30 40 DFEB CC(C)n1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 225871811 TXPYKZYUFUKMIL-UHFFFAOYSA-N 323.444 2.845 30 40 DFEB Cc1ccn2ncc(C(=O)OC[C@@H](C#N)Cc3ccccc3)c2n1 96456375 SEGUOFNUKDABAW-OAHLLOKOSA-N 320.352 2.577 30 40 DFEB Cc1csc(C2=C(N)N([C@@H](C)CCc3ccco3)CC2=O)n1 13692355 MXSOASRBMDSFSR-NSHDSACASA-N 317.414 2.578 30 40 DFEB COc1cc(C(=O)Nc2cccc(C#N)c2)cc(OC)c1OC 54730 HTYDUJRXOVWOKK-UHFFFAOYSA-N 312.325 2.836 30 40 DFEB biogenic,in-vitro C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)NC(=O)C[C@H]12 6417103 GPOVAOHLINYWJX-WCVDCBDPSA-N 315.413 2.771 30 40 DFEB C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccncc1 44937130 MWBHZGCDMKEYFR-JTQLQIEISA-N 321.789 2.646 30 40 DFEB C#CCOc1ccc(F)cc1NC(=O)NCCc1ccccn1 96435300 RZIMWLKPJJUWHZ-UHFFFAOYSA-N 313.332 2.597 30 40 DFEB C=C(C)CN1C(=O)N[C@](C)(c2ccccc2Br)C1=O 9690077 VPBKJIYJNFWNBK-CQSZACIVSA-N 323.190 2.792 30 40 DFEB CC(C)[C@@H](NC(=O)C#Cc1ccc2c(c1)OCO2)c1ccncc1 95416950 XBFZPLIHRGIFJZ-LJQANCHMSA-N 322.364 2.675 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O 409107925 YELIBRBIBXQFMU-YRNVUSSQSA-N 306.299 2.523 30 40 DFEB NC(N)=N/N=C(/N=N/c1ccccc1)c1cccc2cccnc12 31672439 TUDUDEOSTLBRDL-BDYHNOOOSA-N 317.356 2.954 30 40 DFEB Cc1cccc(OC2CCN(C(=O)C3(C#N)CCCC3)CC2)n1 96495914 OVBTUDWVGWOTFN-UHFFFAOYSA-N 313.401 2.844 30 40 DFEB C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CCOc1ccccc1 7419159 PBAUFUVAPZRWLA-OAHLLOKOSA-N 323.396 2.896 30 40 DFEB CCNC(=S)N/N=C/c1cccn1-c1ccc(C)c(C)c1 107742864 DFVUMLCGBSOTLG-WOJGMQOQSA-N 300.431 2.912 30 40 DFEB N#Cc1ccc(OCC(=O)N2CCO[C@@H](c3ccccc3)C2)cc1 23896704 IAHHYQNZMUYFDG-GOSISDBHSA-N 322.364 2.537 30 40 DFEB C[C@@H]1CCCN(C[C@@H](C)NC(=O)Nc2cccc(C#N)c2)C1 56502941 FPWGMJQFHGZLAC-ZIAGYGMSSA-N 300.406 2.800 30 40 DFEB N#Cc1cccc(NC(=O)CCSc2nnc3ccccn23)c1 26368073 GPQKMQXEPCAHGU-UHFFFAOYSA-N 323.381 2.722 30 40 DFEB CCCNC(=O)[C@@H](C#N)C(=O)c1cc(Br)ccc1C 102708153 NUCNKTMCCKGJDP-LBPRGKRZSA-N 323.190 2.606 30 40 DFEB CC1(c2ccc3c(c2)c(C#N)c2ccccc2[n+]3[O-])OCCO1 4072831 SVLWMELCZDDTDS-UHFFFAOYSA-N 306.321 2.718 30 40 DFEB N#C[C@H](NC(=O)CCc1ccc(Br)cc1)C1CC1 96451274 JWNCPIFQKHFAAF-ZDUSSCGKSA-N 307.191 2.800 30 40 DFEB N#C[C@@H](NC(=O)Cc1cccc([N+](=O)[O-])c1)C1CCCCC1 96451381 CZFFXIYFBPOAJN-OAHLLOKOSA-N 301.346 2.726 30 40 DFEB N#CCc1ccc(OCCNCc2cccc3cn[nH]c23)cc1 84025408 WSQSEYBKBMRCET-UHFFFAOYSA-N 306.369 2.798 30 40 DFEB COCc1nccc([C@H]2CCCN(Cc3ccccc3C#N)C2)n1 89420472 VWNNBMYYDPYEIF-KRWDZBQOSA-N 322.412 2.874 30 40 DFEB CCn1nnnc1-c1cccc(NCc2ccc(C#N)cc2)c1 96414796 AXNMSWMSKJTFKG-UHFFFAOYSA-N 304.357 2.844 30 40 DFEB Cc1ccc(CNC(=O)[C@@H](C#N)C(=O)CCc2ccco2)cc1 101162205 BIWGLSOWJGPJJT-INIZCTEOSA-N 310.353 2.546 30 40 DFEB Cc1ccc2c(c1)[C@](O)(CC(=O)/C=C/c1ccccc1)C(=O)N2 318774 XSNAUVBEJVFEBA-CSHXORCISA-N 307.349 2.807 30 40 DFEB biogenic N#Cc1cccnc1NCCOC(=O)c1cnc2ccsc2c1 76090326 NPUHGLXHYBDWIK-UHFFFAOYSA-N 324.365 2.832 30 40 DFEB Cc1noc(CN/C(=N/Cc2ccccc2)NC2CCCC2)n1 84286716 LKBASCFSKXRCBZ-UHFFFAOYSA-N 313.405 2.556 30 40 DFEB CCC(=O)N1CC[C@@H](Nc2cc(C#N)ccc2C(F)(F)F)C1 97163617 IGFGJBNPQZINNN-LLVKDONJSA-N 311.307 3.000 30 40 DFEB O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)OCC(F)(F)F 69375274 JFFOBWBSHYGTPZ-UHFFFAOYSA-N 319.644 2.516 30 40 DFEB C=CCS(=O)(=O)/N=C(\O)c1scnc1C1CCCC1 97136989 AVXRMEOGWFCMLX-UHFFFAOYSA-N 300.405 2.621 30 40 DFEB Cc1ccc(C(=O)COC(=O)COc2ccc(C#N)cc2)cc1C 3291933 UOSUVHRNNDUWTH-UHFFFAOYSA-N 323.348 2.980 30 40 DFEB Cc1cccc(Oc2cc(-n3nc(C)c(C#N)c3N)nc(C)n2)c1 2182957 BOGDHFAVURQOQG-UHFFFAOYSA-N 320.356 2.834 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@H](C)c1cccs1 5629699 DXFGIYTVJLVALN-LLVKDONJSA-N 316.382 2.885 30 40 DFEB Cc1ccc(C(=O)COC(=O)COc2ccc(C#N)cc2)s1 7313563 GUGYXVDKBAGZEA-UHFFFAOYSA-N 315.350 2.733 30 40 DFEB C=CCCC[C@H](C)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96502293 VNOBHOLXTFXNOY-LSDHHAIUSA-N 310.438 2.916 30 40 DFEB C=CCNC(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1cccc(Cl)c1 257219720 DHWGTMIMSYBSST-ZBFHGGJFSA-N 320.820 2.942 30 40 DFEB C[C@H](c1cccc(C#N)c1)N1CCO[C@@H](COCC2CC2)C1 252548570 QDEUYYIOKFPOAP-RDTXWAMCSA-N 300.402 2.747 30 40 DFEB Cn1ncc(C#N)c1NC(=O)Cc1c(Cl)cccc1Cl 32865891 YURDVBIJIPLCCB-UHFFFAOYSA-N 309.156 2.780 30 40 DFEB COc1ccccc1[C@H]1Nc2nonc2NC2=C1C(=O)CCC2 12389213 PBMHZGDGEPNUFP-CQSZACIVSA-N 312.329 2.664 30 40 DFEB CC(C)N(C)C(=O)C1CCN(Cc2cc(C#N)ccc2F)CC1 30273457 JYAJTIQUNJTQJF-UHFFFAOYSA-N 317.408 2.776 30 40 DFEB C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2C)CC1 20352631 VZDOFIQZSCCPIR-CQSZACIVSA-N 322.836 2.746 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2SCCc3sccc32)nc1 76091266 WXOGETTWOIGZIH-CYBMUJFWSA-N 301.396 2.984 30 40 DFEB N#C[C@@H](NC(=O)CCc1cscn1)c1ccc(F)cc1F 78771910 CKGOQOQRSREIGQ-CYBMUJFWSA-N 307.325 2.735 30 40 DFEB CC1(C)CC(=O)C(=CNCCc2nc3ccccc3[nH]2)C(=O)C1 100168064 GYPWQGRRTAKCJK-UHFFFAOYSA-N 311.385 2.537 30 40 DFEB N#Cc1ccc(C(=O)NCCc2nc3c(s2)CCCC3)cc1 58329107 VTLQPUYZEXLZJJ-UHFFFAOYSA-N 311.410 2.866 30 40 DFEB FC(F)c1nnc(S)n1/N=C/c1c[nH]nc1-c1ccccc1 6414260 VLSTUNSDTUQZQS-REZTVBANSA-N 320.328 2.777 30 40 DFEB N#Cc1ccsc1N1CC[C@H](N2C[C@H]3CC=CC[C@H]3C2)C1=O 83211972 LRGYWHDCJAXVFG-ZNMIVQPWSA-N 313.426 2.623 30 40 DFEB N#Cc1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O 6884016 QJOHVEXKGQRQGS-PEZBUJJGSA-N 310.225 2.582 30 40 DFEB CC(C)[C@@H](C#N)NC(=O)c1cccc(OCc2cccnc2)c1 69627288 JBFMJMFSBWORSL-QGZVFWFLSA-N 309.369 2.939 30 40 DFEB CCC[C@H](C#N)NC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1 96423642 IKNOSOUQRYNZST-OAHLLOKOSA-N 315.417 2.771 30 40 DFEB CC(C)[C@H](CCO)NCc1ccc(C#N)cc1Br 97096335 FBMSRLKXKUHSRF-AWEZNQCLSA-N 311.223 2.817 30 40 DFEB CC(C)O[C@@H](COS(C)(=O)=O)Cc1ccc(Cl)cc1 165599777 QDZQTMHPCZSFJX-CYBMUJFWSA-N 306.811 2.652 30 40 DFEB N#Cc1nccnc1N1CC[C@@H](OCCCc2ccccc2)C1 79026552 AAYRJKTWETXLHN-MRXNPFEDSA-N 308.385 2.576 30 40 DFEB C[C@]12CCC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 4742464 FOXXEHXXDDNIKJ-FYRXIQKBSA-N 318.413 2.785 30 40 DFEB CCN1C(=O)/C(=N\Nc2cccc([N+](=O)[O-])c2)c2ccccc21 103461897 ZABDMUYLUBYXSV-SDXDJHTJSA-N 310.313 2.778 30 40 DFEB Cc1nn(C)c(C)c1C(=O)OCc1cn2ccccc2c1C#N 22417398 IDQWSCBBBCZEAZ-UHFFFAOYSA-N 308.341 2.518 30 40 DFEB Cc1ccc(CN(CCN(C)C)C(=O)c2ccc(C#N)cc2)o1 58209849 KTLZQNZCBQJZEK-UHFFFAOYSA-N 311.385 2.664 30 40 DFEB N#C[C@@H](C(=O)c1ccccc1)c1nnnn1-c1ccc(Cl)cc1 16451255 AOEZKDUSCMAXHN-AWEZNQCLSA-N 323.743 2.806 30 40 DFEB COc1cc2c(cc1[N+](=O)[O-])-c1ccc([N+](=O)[O-])cc1/C2=N\O 22246659 OQBWOFIJTJSWDX-CCEZHUSRSA-N 315.241 2.719 30 40 DFEB CN(CCOc1cccc(C#N)c1)C(=O)c1cc(F)ccc1O 95409025 NDYWFVKRQFICQJ-UHFFFAOYSA-N 314.316 2.554 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc2ccccc12 408720175 YOWUQFGAGOCNJZ-OQDYNDGYSA-N 316.360 2.981 30 40 DFEB C=CCN(C[C@@H](C)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 195572856 CZCIUBSUYICZBK-CZUORRHYSA-N 311.422 2.604 30 40 DFEB C#CCS/C(=N/C(=O)c1ccccc1)NC(=O)c1ccccc1 2072670 NLWRUZNCKYKMBY-UHFFFAOYSA-N 322.389 2.979 30 40 DFEB COc1cccc(C(=O)[C@H](C#N)C(=O)Nc2cccc(C)c2)c1 103504012 QWECABGTZVXEGT-INIZCTEOSA-N 308.337 2.965 30 40 DFEB CC[C@@]1(C)NC(=O)N(/N=C/c2cc(C)n(CC(C)C)c2C)C1=O 3528429 UHZPWUCFUFPTHG-LGEORROZSA-N 318.421 2.815 30 40 DFEB COc1cc(/C=N/Nc2oc(C(C)C)nc2C#N)ccc1O 4276506 HCUSPNRAJDRBGV-CAOOACKPSA-N 300.318 2.830 30 40 DFEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(Cl)s1 6685476 HCHDVHLIBFWZQL-KOLYXTFFSA-N 317.867 2.769 30 40 DFEB CC/N=C(/N[C@@H]1C[C@@H]1C)N(C)Cc1csc([C@@H](C)OC)n1 97021554 DSQMFQCEVTZCLS-DMDPSCGWSA-N 310.467 2.656 30 40 DFEB C[C@H](C#N)CNC(=O)c1ccsc1NC(=O)c1cccs1 75137681 MUCXGPSUJBGFNQ-SECBINFHSA-N 319.411 2.951 30 40 DFEB N#Cc1cc(F)c(C(F)(F)F)cc1N1C[C@H]2C[C@@]2(CO)C1 1548514754 PJVXEPYSLRHUDV-RNCFNFMXSA-N 300.255 2.535 30 40 DFEB NC(=O)COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 408905314 XBURBIMMVWHPQA-RGVLZGJSSA-N 320.352 2.545 30 40 DFEB Cc1ccccc1CC(=O)NCCNc1cccc(F)c1C#N 32934727 OLWUIWMDHLRHNT-UHFFFAOYSA-N 311.360 2.777 30 40 DFEB N#C[C@H]1C(=S)N[C@]2(C(=O)Nc3ccccc32)C2=C1CCCC2 3852180 VUVKZDBJXNEBRR-PIGZYNQJSA-N 309.394 2.775 30 40 DFEB biogenic CCCCCCCCCCNC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225748868 GEFQZXHANGGTQE-FZKCQIBNSA-N 323.433 2.898 30 40 DFEB Fc1ccc(N/N=C/Cc2nnnn2-c2ccc(F)cc2)cc1 5769614 PAPPPBXFBHGKSE-VCHYOVAHSA-N 314.299 2.581 30 40 DFEB COc1ccc(NC(=S)N/N=C(/C)c2ccccn2)cc1 5502914 BUKLFMWIAUNZPZ-WQRHYEAKSA-N 300.387 2.801 30 40 DFEB COc1cc(C#N)ccc1OCCCC(=O)Nc1cccnc1 40107211 IYPSJWUCFZQDSB-UHFFFAOYSA-N 311.341 2.760 30 40 DFEB COc1ccc(OC)c2c1[C@@H]1[C@@H]3C4C5[C@@]16C[C@H]1O[C@@H]1C[C@]56[C@H]2[C@H]43 104289955 QYMUEUYHDQMJII-PDWQOFGASA-N 308.377 2.938 30 40 DFEB C=CCOc1c(Cl)cc(CNc2nnnn2CC)cc1OC 7601767 WBTOCNCCTKZSMJ-UHFFFAOYSA-N 323.784 2.532 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCc2ccccc2)cc1 59720622 ZQONEXGWPMXVBG-UHFFFAOYSA-N 310.353 2.506 30 40 DFEB CCOc1ccc(C(=O)N(C)C2(C#N)CCC2)cc1[N+](=O)[O-] 58356565 CWFBTOSNDWWRTO-UHFFFAOYSA-N 303.318 2.512 30 40 DFEB Cc1nc(N2CCOCC2)c(C#N)c2c1CSC(C)(C)C2 19204566 CIFYTAUQMQFORR-UHFFFAOYSA-N 303.431 2.666 30 40 DFEB COC(=O)c1sc(NC(=O)c2cccc(C#N)c2)cc1C 7809101 WTRDGUPIBCRVDV-UHFFFAOYSA-N 300.339 2.967 30 40 DFEB COc1ccccc1N1CCN(Cc2cccc(C#N)c2)CC1 57350657 FFJKEXGTKDKRLC-UHFFFAOYSA-N 307.397 2.889 30 40 DFEB C#CCOC(=O)/C=C/c1ccc(Br)c([N+](=O)[O-])c1 216929430 JRWVJVXEQYZNAS-GQCTYLIASA-N 310.103 2.547 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)CC2CCCC2)s1 83150921 STHMQJMVRHVAMB-UHFFFAOYSA-N 302.421 2.985 30 40 DFEB COc1cc(CCC2CCN(C(=O)CC#N)CC2)cc(OC)c1 97097083 LVSUDOJSUJHZME-UHFFFAOYSA-N 316.401 2.789 30 40 DFEB NC(=O)C(=NNc1ccc(F)cc1)c1nc2ccccc2s1 368147618 YFDRKVDIDQBIQO-UHFFFAOYSA-N 314.345 2.737 30 40 DFEB C#CCN1CCC(C(=O)N[C@@H](c2ncccc2C)C(C)C)CC1 71908522 JMLINWRKHKDPMP-QGZVFWFLSA-N 313.445 2.549 30 40 DFEB CC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccc(C#N)cc1 84736306 SFILAWFLWSQWAJ-AEFFLSMTSA-N 311.429 2.685 30 40 DFEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccncc1 19314873 ALOGFTKWHCBMJA-INIZCTEOSA-N 312.369 2.613 30 40 DFEB Cc1ccc(S(=O)(=O)NCc2ccc(C#N)cc2Cl)cc1 5617766 VXDBVNSUMHRFIT-UHFFFAOYSA-N 320.801 2.999 30 40 DFEB C=CCc1ccc(OCC(=O)NCc2ccco2)c(OC)c1 7038705 PXBHBBATBLPTPE-UHFFFAOYSA-N 301.342 2.712 30 40 DFEB Cc1cc(C)c(C(=O)CCCC(=O)n2ncc(C#N)c2N)c(C)c1 60470872 YWYNPCZOBTXJKI-UHFFFAOYSA-N 324.384 2.956 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)C[C@@H](C)c1ccccc1C(F)(F)F 76090024 QBUMXRCICCUJGS-MWLCHTKSSA-N 312.291 2.654 30 40 DFEB Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C2CCCCC2)n1 10382137 CZOUPLGLQAAINJ-UHFFFAOYSA-N 324.388 2.670 30 40 DFEB C#Cc1cccc(NC(=O)CN(C)[C@H](C)c2nc(C3CC3)no2)c1 53208643 BRRKRQJYCVOFOV-GFCCVEGCSA-N 324.384 2.560 30 40 DFEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)c1ccc(Cl)cc1 103503489 JOIGSYWYBXUDRF-HNNXBMFYSA-N 312.756 2.979 30 40 DFEB CCN(Cc1ccc(C#N)cc1F)C(=O)Nc1cnn(CC)c1 47499808 ZVEWOIMFBCVYHB-UHFFFAOYSA-N 315.352 2.968 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)[C@H](NC(=O)c1cccs1)C(C)C 69451927 DBAYEWLHXJUBCD-TZMCWYRMSA-N 321.446 2.511 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1cccc(F)c1C#N 69667173 MKPOMPMGEMZQOR-IAGOWNOFSA-N 301.365 2.677 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)[C@H](OC)c1ccccc1 95453912 LEUHEBQUFOVDSL-NVXWUHKLSA-N 310.353 2.764 30 40 DFEB CCn1cnnc1[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 95460828 LEOOWYZVSITXBJ-CQSZACIVSA-N 324.388 2.581 30 40 DFEB C#Cc1cccc(NCC(=O)NCc2ccccc2COC)c1 89420378 KRCULACREQQNIO-UHFFFAOYSA-N 308.381 2.543 30 40 DFEB CCc1ccsc1C(=O)NC1(C#N)CCC2(CC1)OCCO2 69970571 MDXGGZYLWOQLHV-UHFFFAOYSA-N 320.414 2.620 30 40 DFEB C=CCCO[C@H](C)c1nc(-c2ccc(S(C)(=O)=O)cc2)no1 78774925 MVLOYFHCZXHMPZ-LLVKDONJSA-N 322.386 2.794 30 40 DFEB C[C@]12CN(NC(=O)Cc3ccccc3)[C@]3(C#N)C[C@H]1CC[C@]23C 5068070 GXBYSUFJBLZVKZ-LULLPPNCSA-N 309.413 2.665 30 40 DFEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccccc2OC(F)F)C(=O)O1 2646928 FIDWZKBNRJKPJM-PSKZRQQASA-N 322.263 2.516 30 40 DFEB C[C@@H](CCOc1ccccc1)C(=O)N[C@@]1(C#N)CCSC1 73060591 QWWIPZMNYIOTKW-XJKSGUPXSA-N 304.415 2.607 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCc1ccccn1 21774350 VXGOTGAQIBBZGU-UHFFFAOYSA-N 320.352 2.618 30 40 DFEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CCOc1ccccc1 7419156 PBAUFUVAPZRWLA-HNNXBMFYSA-N 323.396 2.896 30 40 DFEB Cc1cccc(-n2c(C)cc(C(=O)Cn3cnc(C#N)n3)c2C)c1 48353750 JCUFRXOWDYTVHY-UHFFFAOYSA-N 319.368 2.749 30 40 DFEB C=CCO[C@H](C)C(=O)Nc1nc(-c2cccc(OC)c2)ns1 69452094 VMOUSLMDWQYLBR-SNVBAGLBSA-N 319.386 2.743 30 40 DFEB O=S(=O)(/N=C(\O)c1ccco1)c1ccc(Cl)cc1F 49135690 CUJMXIBODOPMRF-UHFFFAOYSA-N 303.698 2.766 30 40 DFEB COc1ccc(-n2ccc(C(=O)N[C@H](C#N)CC(C)C)n2)cc1 69534533 FLNKYDPEPWGEMD-ZDUSSCGKSA-N 312.373 2.549 30 40 DFEB O=C1Nc2ccccc2N/C1=C\C(=O)c1ccc([N+](=O)[O-])cc1 15188339 WEFWZXZGYYBOFO-ZROIWOOFSA-N 309.281 2.726 30 40 DFEB CCOC(=O)CCN(CC1CC1)c1ncc(C#N)cc1Cl 84793437 QJLADVPKUBTYSS-UHFFFAOYSA-N 307.781 2.776 30 40 DFEB CC(C)[C@H](C#N)N1CCN(C(=O)c2cc3ccccc3o2)CC1 95955882 HHSUJROEZOUUHJ-HNNXBMFYSA-N 311.385 2.739 30 40 DFEB CCc1noc([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122309 MXRLXTADFYWCJK-CQSZACIVSA-N 310.357 2.523 30 40 DFEB N#CCCN(CCC#N)S(=O)(=O)c1ccc2ccccc2c1 2454923 JKTAFVXEGCZYMK-UHFFFAOYSA-N 313.382 2.658 30 40 DFEB COC(=O)CN(C(=O)c1cccc(C#N)c1)c1cccc(F)c1 79013490 PIBOZBHCMYUANS-UHFFFAOYSA-N 312.300 2.517 30 40 DFEB CN1CCN(Cc2ccccc2C(=O)c2ccccc2C#N)CC1 22028137 KKISYKNZHCKBRI-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 57355517 WVNTUOFMHAVZJP-SJLPKXTDSA-N 312.413 2.797 30 40 DFEB CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1csnn1)CC2 58191090 RSTLOVXXEZUKHN-TWGQIWQCSA-N 317.370 2.564 30 40 DFEB COC(=O)c1sc(C(F)(F)C(F)(F)F)c(C#N)c1N 2246501 ZJSWLNNSWZEOTQ-UHFFFAOYSA-N 300.208 2.643 30 40 DFEB C[C@@H](C[C@H](O)c1ccco1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145106 CEQAIKFYANBQCN-HZMBPMFUSA-N 301.302 2.984 30 40 DFEB C#CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3 4785871 LBRKFZCVGAZAII-UHFFFAOYSA-N 305.428 2.850 30 40 DFEB CCCCCCOc1ccc(/C(C)=N/N=C2NCCN2)cc1 49573769 XJECEHJPTJMFPN-XSFVSMFZSA-N 302.422 2.919 30 40 DFEB CCOC(=O)COc1cccc(NC(=O)c2cccc(C#N)c2)c1 32034407 ZOVSORDZJKTPSC-UHFFFAOYSA-N 324.336 2.752 30 40 DFEB C/N=C1/S/C(=C/c2cc(Cl)c(O)c(OC)c2)C(=O)N1C 408930562 YTEXJSVVAJMGBI-IZGNUEAASA-N 312.778 2.586 30 40 DFEB CCc1noc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 41122339 AZTVEYDQXCRLJF-AWEZNQCLSA-N 310.357 2.523 30 40 DFEB COc1cc(OC)c([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1OC 95096114 HVUBWICOUQPBMU-ISVAXAHUSA-N 322.279 2.731 30 40 DFEB Cc1nnc(NCc2cccc(N3CCOC3=O)c2)c(C#N)c1C 40554223 YEBPTDPTZVVQGA-UHFFFAOYSA-N 323.356 2.534 30 40 DFEB C=C(C)CNC(=S)N1CCN(c2cccc(Cl)c2)CC1 6238161 WKUPULWZVQVRRJ-UHFFFAOYSA-N 309.866 2.913 30 40 DFEB Oc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1O 51376663 JJOFSOYFIWZFQU-SXGWCWSVSA-N 312.354 2.901 30 40 DFEB CC[C@H](CO)Nc1nc(SC)nc(-c2ccccc2)c1C#N 19820792 PEMLLAOIUUJGEF-GFCCVEGCSA-N 314.414 2.920 30 40 DFEB CCc1nnc(S)n1/N=C/C=C/c1ccccc1[N+](=O)[O-] 6169023 LJCZMTJHNPQDLR-WYMAPRSLSA-N 303.347 2.585 30 40 DFEB C=CCn1c(CC(=O)Nc2ccccc2Cl)n[nH]c1=S 4735932 JQBPZGVRKODPSM-UHFFFAOYSA-N 308.794 2.961 30 40 DFEB CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 75094484 CAEADDGLDFOIMU-OAHLLOKOSA-N 314.385 2.699 30 40 DFEB COc1ccc(CN/N=C/c2ccc([N+](=O)[O-])cc2)cc1OC 20195964 SYCORFFQUQLAGW-LICLKQGHSA-N 315.329 2.736 30 40 DFEB N#Cc1ccc(N2CC[C@@]3(C[C@@H](Oc4cccnc4)CO3)C2)cc1 96072460 MFJPBFYZOQPZIC-RTBURBONSA-N 321.380 2.770 30 40 DFEB CCOC(=O)c1c(N=C(O)N2CCCC2)cc(OC)cc1OC 330031755 CRUPOKDQMAYHAY-UHFFFAOYSA-N 322.361 2.522 30 40 DFEB CCCN(CCC)c1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N 256048405 STIRUBOYMMEXCS-UHFFFAOYSA-N 314.349 2.674 30 40 DFEB COCCN(CCC#N)Cc1cc(F)ccc1Br 72689124 BDXYKJZAKLHYBB-UHFFFAOYSA-N 315.186 2.950 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1ccc2noc(-c3ccccc3)c2c1 102389140 YKBLQLNWXCBNHI-CQSZACIVSA-N 319.320 2.563 30 40 DFEB Cc1ccc(S(=O)(=O)OCCc2ccc3c(c2)CCO3)cc1 22005682 DKYSYGFCWXQFGH-UHFFFAOYSA-N 318.394 2.878 30 40 DFEB C=CCNC(=O)c1ncc(Br)cc1Br 97115886 SETTUWCRHHQNQT-UHFFFAOYSA-N 319.984 2.522 30 40 DFEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)O)CC3)c2c1 71328692 DUFOWZUMYXJKLH-UHFFFAOYSA-N 309.369 2.970 30 40 DFEB Oc1nncc(N/N=C\c2ccccc2F)c1Br 31833870 HXZNAOMDSHJLFP-RZNTYIFUSA-N 311.114 2.530 30 40 DFEB COc1ccccc1OCC#CCNC(=O)c1ccccc1C 90610355 YHWRAXBKJMJNEB-UHFFFAOYSA-N 309.365 2.816 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)CCCn1ccc2cc(Cl)ccc21 101831570 SRHUZHNNPKOBCN-CYBMUJFWSA-N 317.776 2.530 30 40 DFEB Cc1ccc2cc(C#N)c(NCCCNC(=O)C3CC3)nc2c1 35315466 YDYCGWSSIXNNQL-UHFFFAOYSA-N 308.385 2.743 30 40 DFEB COc1cccc(OC)c1S(=O)(=O)Cc1ccccc1C#N 390835550 QLKUDZLAEXQBIR-UHFFFAOYSA-N 317.366 2.549 30 40 DFEB Cc1cc(C)n([C@@H]2CCCN(C(=O)Cc3ccc(C#N)cc3)C2)n1 69709471 PGZPUZMLLCTPDZ-GOSISDBHSA-N 322.412 2.778 30 40 DFEB C/C=C/[C@@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@]12OC=CC2=O 1534685659 NLJDNGQKENUVRE-IAWVAIMTSA-N 314.337 2.813 30 40 DFEB CNC(=S)N/N=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 8371245 CKVXSCCSRCEOOY-LZYBPNLTSA-N 318.358 2.591 30 40 DFEB CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1O 6537525 BIRXLOBZQIHBPV-LICLKQGHSA-N 300.314 2.935 30 40 DFEB CC(C)(C#N)C(=O)N1CCC[C@H](c2cc(C(F)(F)F)[nH]n2)C1 76059788 HBMJQXFHAMJZNT-VIFPVBQESA-N 314.311 2.684 30 40 DFEB Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 7605529 IINDOECLEUGXSC-UHFFFAOYSA-N 308.750 2.634 30 40 DFEB N#Cc1cc(NCc2ccc3c(c2)OCCO3)ccc1[N+](=O)[O-] 97144327 PLACESOZCUYLTE-UHFFFAOYSA-N 311.297 2.850 30 40 DFEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@H]1c1ccc(C(C)C)cc1 108808429 XNKQFTKBNWDSLS-ASNKMWSDSA-N 317.385 2.741 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(CC)cc1 6791746 WRCFZKHVUMCNOC-HNNXBMFYSA-N 316.426 2.771 30 40 DFEB N#CC1(NC(=O)CCOc2ccc3ccccc3c2)CCOCC1 95441857 LUISPKYIYIXDRY-UHFFFAOYSA-N 324.380 2.798 30 40 DFEB CCn1c(-c2ccc(C(=O)NC)cc2)nc2cc(C#N)ccc21 95442616 PQHYLYNBXICTOG-UHFFFAOYSA-N 304.353 2.954 30 40 DFEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccc1F 20637833 HRQPGNXTGGIGKW-XHDPSFHLSA-N 306.300 2.857 30 40 DFEB CCO[C@@H](NC1=CC(=O)c2ccccc2C1=O)c1ccccn1 255188725 LEHLYTXQLFPAQF-GOSISDBHSA-N 308.337 2.669 30 40 DFEB Cc1nc(C2(NC(=O)c3ccc(C#N)cc3)CCCCC2)no1 29057793 PKSJTXFGOCFMEZ-UHFFFAOYSA-N 310.357 2.839 30 40 DFEB N#Cc1ccc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1 37133007 OCHNRADAKNUCJP-UHFFFAOYSA-N 310.376 2.805 30 40 DFEB Cc1cc([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)n[nH]1 78901022 WVZRJMKHLDKGLV-MRXNPFEDSA-N 310.401 2.848 30 40 DFEB COc1ccc(Cl)cc1NCCC(=O)N(C)C[C@@H](C)C#N 58341841 PPDOJLRPSSRGJZ-NSHDSACASA-N 309.797 2.769 30 40 DFEB CC(=O)N/C(=N/c1cc(C)cc(C)c1)Nc1nc(C)cc(C)n1 2254864 NWDZXMJEIBTWEL-UHFFFAOYSA-N 311.389 2.946 30 40 DFEB N#Cc1ccccc1OCC(=O)NCc1ccc(Cl)cc1 3445384 NODNOEMKOMMKPE-UHFFFAOYSA-N 300.745 2.907 30 40 DFEB Cc1nc(Oc2ccccc2F)cc(-n2nc(C)c(C#N)c2N)n1 4667865 BSUBUJATMCZFAA-UHFFFAOYSA-N 324.319 2.664 30 40 DFEB CN(Cc1cccc(C#N)c1)Cn1nc(C(C)(C)C)ccc1=O 66792467 DMNPYUVCVLJGTK-UHFFFAOYSA-N 310.401 2.502 30 40 DFEB Cc1ccc(CSc2nnc(NC(=O)CC#N)s2)cc1 16742027 KGOIKTFIKOEUON-UHFFFAOYSA-N 304.400 2.991 30 40 DFEB C#CCN(C(=O)CCSc1ccccn1)c1nccs1 95964771 GPBCORVCYZJMHJ-UHFFFAOYSA-N 303.412 2.687 30 40 DFEB Cc1ccc(C[C@H](C)/C(O)=N/S(=O)(=O)CCCC#N)cc1 97049136 FYGPDIRUUJTLEC-ZDUSSCGKSA-N 308.403 2.764 30 40 DFEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC1CCCCCC1 10326916 BQFKSTUGVOFMEH-UHFFFAOYSA-N 319.792 2.989 30 40 DFEB C=CCn1c(C)nnc1S[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C 22082609 OTHSLVJQELNBCN-YRGRVCCFSA-N 322.478 2.948 30 40 DFEB N#Cc1ccccc1S(=O)(=O)Nc1cccc(-n2cccn2)c1 45774211 QURINVDWAKWJLH-UHFFFAOYSA-N 324.365 2.545 30 40 DFEB CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 18196024 BSXZJLNVWKQLQP-MRXNPFEDSA-N 309.373 2.819 30 40 DFEB N#Cc1ccc(NC(=O)Cn2nnc3ccccc32)cc1Cl 6652585 XQABRNHJWOHKHO-UHFFFAOYSA-N 311.732 2.595 30 40 DFEB CN(Cc1nc2ccccc2c(=O)n1CC#N)CC1CCCCC1 71828124 HLGYYCTWOUERNW-UHFFFAOYSA-N 324.428 2.932 30 40 DFEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccccc1 96510086 BQSUDYAZSOCMOG-UHFFFAOYSA-N 304.396 2.703 30 40 DFEB Cn1cc(Br)c(C(=O)ON=C2CCCCC2)n1 5748993 ZLPXRGDCBAMFNS-UHFFFAOYSA-N 300.156 2.660 30 40 DFEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OCC1=O 1617104 NLUKOOMFZYOJTP-UHFFFAOYSA-N 316.140 2.779 30 40 DFEB C[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)NC1(C#N)CCCC1 24250529 ZMOHOOLMXHDXDT-LBPRGKRZSA-N 321.371 2.910 30 40 DFEB COCC(=O)Nc1ccc(Oc2ccc(C#N)cc2OC)cc1 69535428 IUAYLHZTXBUNGN-UHFFFAOYSA-N 312.325 2.944 30 40 DFEB COCCOc1cccc(C(=O)[C@H](C#N)c2nc(C)cs2)c1 66504303 DQZAUOXQTXKBFL-AWEZNQCLSA-N 316.382 2.967 30 40 DFEB C/C=C/C=C/C(=O)N[C@@H](C#N)c1cc(OC)c(OC)c(OC)c1 67701349 QJORBNJSJAXXLB-IYKPNBQOSA-N 316.357 2.526 30 40 DFEB N#CCNC(=O)CNc1c(F)cc(F)cc1-c1ccccc1 96004404 FMRDQSUDXAZJBP-UHFFFAOYSA-N 301.296 2.683 30 40 DFEB CC(C)N1CCN(c2ccc(C(=O)O[C@H](C)CC#N)cc2)CC1 96004896 JCXNHUTXJJNOPE-OAHLLOKOSA-N 315.417 2.676 30 40 DFEB C/N=C(/NC[C@H](O)c1ccco1)N[C@H](C)c1ccccc1C 95397083 HGOVUYAKRWRIPM-HIFRSBDPSA-N 301.390 2.548 30 40 DFEB Cc1nn(C(F)F)c(C)c1CC(=O)[C@@H](C#N)c1ccc(F)cn1 80419828 CKIHCBZVXHSZIP-LBPRGKRZSA-N 322.290 2.848 30 40 DFEB N#CC1(COC(=O)c2coc(Br)c2)CCOCC1 96500262 JWVVUFUZRGBMEP-UHFFFAOYSA-N 314.135 2.519 30 40 DFEB CC(C)=C/C(O)=N/S(=O)(=O)c1cnn(-c2ccccc2F)c1 95405029 WENNNIUUIBHCDQ-UHFFFAOYSA-N 323.349 2.623 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)Cc1cccs1)C2 96214744 KXKWGMDUMYOMQP-KRWDZBQOSA-N 304.459 2.934 30 40 DFEB C[C@@](O)(CNc1ccc([N+](=O)[O-])cc1C#N)c1ccsc1 96419488 POMQSNLZFHSHGF-CQSZACIVSA-N 303.343 2.848 30 40 DFEB COc1cccc(/C=N/c2ccccc2N2CCOCC2)c1O 3211749 SEYROHCVMCIBNH-CPNJWEJPSA-N 312.369 2.988 30 40 DFEB N#Cc1ccnc(OC[C@H]2CCCN(c3ncccc3C#N)C2)c1 1888913933 XNUFFHFQGQBFFN-HNNXBMFYSA-N 319.368 2.515 30 40 DFEB Cc1nccn1CC1CN(c2nc3ccccc3cc2C#N)C1 1889149088 ZNEWGUGZTHNZHE-UHFFFAOYSA-N 303.369 2.748 30 40 DFEB Cn1cccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 19419403 WAPTVQITJCEQMB-CPNJWEJPSA-N 316.836 2.830 30 40 DFEB N#CC1(NC(=O)COc2cccnc2Cl)CCCCCC1 77493940 OSEXTWRDVBYMCO-UHFFFAOYSA-N 307.781 2.847 30 40 DFEB C#CCN1C(=O)c2ccccc2N[C@@H]1c1c[nH]nc1C(C)(C)C 54702325 UENDXGCNARTHMC-INIZCTEOSA-N 308.385 2.907 30 40 DFEB Cn1c([C@@H](C#N)C(=O)COc2ccccc2)nc2ccccc21 12575586 DILMBCBGZHFVDF-AWEZNQCLSA-N 305.337 2.829 30 40 DFEB N/C(=N/C[C@H]1CCCO1)SCc1ccc(-n2cccn2)cc1 44793065 FMRRYBWCLOYSJK-OAHLLOKOSA-N 316.430 2.599 30 40 DFEB C=C(Br)CNC(=O)N1CCC[C@H]1c1ccncc1 49285416 KPVJSMIBBOKGOO-LBPRGKRZSA-N 310.195 2.837 30 40 DFEB COC(=O)[C@@H](N[C@H](C)c1csc(C)n1)c1cccc(C#N)c1 83031452 MGAFXBHMRFUVEG-BMIGLBTASA-N 315.398 2.888 30 40 DFEB N#Cc1ccc(N2CCC[C@H](NCc3ccccn3)C2)c(F)c1 68991537 AWJBDKDCEIMCHF-INIZCTEOSA-N 310.376 2.851 30 40 DFEB N#CCC(=O)N(Cc1ccccc1)C[C@@]1(O)CCc2ccccc21 97097771 UPFDPZRGFHLOKL-FQEVSTJZSA-N 320.392 2.763 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CC=CC[C@H]3C2)c(Cl)c1 96500074 MQZAVNMWPKTNCK-STQMWFEESA-N 322.817 2.798 30 40 DFEB N#Cc1ccc(/C=C/CN2CCN(Cc3cccnc3)CC2)cc1 97375348 BVQWKDMAKJZYCH-DUXPYHPUSA-N 318.424 2.784 30 40 DFEB COc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 40461228 SYPPXEJMCBALEV-UHFFFAOYSA-N 316.382 2.804 30 40 DFEB CCO[C@@H](C)c1noc(CNc2ccc([N+](=O)[O-])cc2C#N)n1 76063723 DVFWNAWMGLDFEV-VIFPVBQESA-N 317.305 2.559 30 40 DFEB NS(=O)(=O)c1ccc(/N=C\c2cnc3ccccc3c2)cc1 104202480 BOXVUODMWVPXHD-ZDLGFXPLSA-N 311.366 2.633 30 40 DFEB C[C@@H](c1ccccc1)[C@@H](CO)NC(=O)Nc1ccc(C#N)cc1 71893116 NDIXWYIUPFKTDN-SUMWQHHRSA-N 309.369 2.844 30 40 DFEB Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)c1sccc1C#N 72234156 QKXOQNZWOXJUGF-CYBMUJFWSA-N 314.414 2.947 30 40 DFEB CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 408728608 PQUUPMGBRPCIAY-BFCRHCBJSA-N 324.380 2.616 30 40 DFEB C=CCNC(=S)OCC[C@@H]1CCC[C@H](c2cccnc2)N1 5638996 QARRGBHCRYFBSK-LSDHHAIUSA-N 305.447 2.732 30 40 DFEB N#CCC(=O)Nc1ccc(C(=O)OCc2cccc(C#N)c2)cc1 5812908 CXCCYLGUDCOGHX-UHFFFAOYSA-N 319.320 2.767 30 40 DFEB COc1ccccc1CNC(=O)CO/N=C/c1ccccc1C 5406172 JCMJLUOIKOMAJU-UDWIEESQSA-N 312.369 2.671 30 40 DFEB Nc1nnnn1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1 51982 BXOHIGHLBBYWFQ-OMCISZLKSA-N 323.143 2.704 30 40 DFEB C=CCNC(=O)CN1Cc2ccccc2[C@H](c2ccccc2)C1 25399323 LNOOIAVPCQJHQQ-IBGZPJMESA-N 306.409 2.936 30 40 DFEB Cc1ccc(C(=O)[C@@H](C#N)c2nnnn2-c2ccc(C)cc2)cc1 16291736 AVCAUSWHTVLIQG-MRXNPFEDSA-N 317.352 2.769 30 40 DFEB N#Cc1cccc(C(=O)COc2nnc(-c3ccccc3)o2)c1 97046744 DJFROWBEFGKMQS-UHFFFAOYSA-N 305.293 2.870 30 40 DFEB Cn1cccc1[C@@H]1CCCN1C(=O)COc1ccccc1C#N 72905532 NBIVIWOQCRMBPR-INIZCTEOSA-N 309.369 2.639 30 40 DFEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCc2sccc2C1 95947107 UXPOTCFYAVSLTB-ZDUSSCGKSA-N 317.458 2.837 30 40 DFEB Cc1ccc([C@H]2CN(c3ccc([N+](=O)[O-])c(C#N)c3)CCO2)o1 97379229 WBJOWADHOIPYLB-MRXNPFEDSA-N 313.313 2.946 30 40 DFEB C=CCOCc1cncc2c1CCN(CC1CCOCC1)C2 96059297 SQJJYRUDECTQFA-UHFFFAOYSA-N 302.418 2.569 30 40 DFEB CCCOc1ccc(CCC(=O)NC2(C#N)CCOCC2)cc1 80315960 IAXWYCLRWLRVFM-UHFFFAOYSA-N 316.401 2.597 30 40 DFEB CC#C[C@@](O)(C(=O)O[C@H]1C[C@H](C)N(C)C(C)(C)C1)C1CCCC1 5601272 BQMGCDFTZFMGQF-QOKNQOGYSA-N 321.461 2.736 30 40 DFEB Cn1c2ccccc2c2nnc(N/N=C/c3ccc(O)cc3)nc21 4116894 JTFLEMXVNYBZEM-VCHYOVAHSA-N 318.340 2.668 30 40 DFEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)n[nH]c1=S 5444027 FDIMZFSAMFIWCC-UHFFFAOYSA-N 308.794 2.710 30 40 DFEB Cn1nnnc1N/N=C(/N=N/c1ccccc1)c1ccccc1 4765321 QVZPLYPBXNAWKT-PVSZGKERSA-N 306.333 2.768 30 40 DFEB CC(C)c1n[nH]c(SCC(=O)Nc2ccc(C#N)cc2)n1 5862197 AJPOFPZYDJXVBK-UHFFFAOYSA-N 301.375 2.531 30 40 DFEB N#Cc1cc(Br)ccc1N[C@@H]1CCC[C@@H](C(N)=O)C1 96008477 VMXPHTYEEYWNPM-BXKDBHETSA-N 322.206 2.777 30 40 DFEB N#Cc1ccnc(N2CCN(c3cc(Cl)ccc3C#N)CC2)c1 71914496 MBFZNBSGYIHBKV-UHFFFAOYSA-N 323.787 2.805 30 40 DFEB CCCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(=O)n(C)c1 95955713 GIPDXQMGLFKHGO-UHFFFAOYSA-N 324.384 2.701 30 40 DFEB C#CCOc1cc(F)ccc1NC(=O)COc1ccccc1C#N 75146248 LMLLSAYZZBRBKT-UHFFFAOYSA-N 324.311 2.727 30 40 DFEB N#CCSCC(=O)Nc1cc(Br)c(F)cc1F 188150463 VTOJJVLPYGKVBO-UHFFFAOYSA-N 321.146 2.923 30 40 DFEB N#Cc1ccc(C(=O)N(CC(F)(F)F)[C@H]2CCCOC2)cc1 87390927 FJNZTQRTKAHAPG-ZDUSSCGKSA-N 312.291 2.742 30 40 DFEB C#CCN(CC(=O)Nc1cc(C)on1)[C@@H]1CCc2ccccc21 47406000 WGPFPCIBFMDZCI-MRXNPFEDSA-N 309.369 2.544 30 40 DFEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N)cc1 4421277 JAOIQBFZAKKXON-SXGWCWSVSA-N 315.289 2.921 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NC[C@H]2CC(=O)N(C3CC3)C2)c1 97096779 NDTQDDIPMBWKBS-LLVKDONJSA-N 323.318 3.000 30 40 DFEB Cc1ccc(C[C@@H](C#N)Sc2ncnc3c2cnn3C)cc1 21754681 HAELWKVHQYEFBH-ZDUSSCGKSA-N 309.398 2.899 30 40 DFEB N#C[C@H]1CCCC[C@H]1OC(=O)c1csc(-c2cnccn2)n1 76020538 JCBJLYVQEHSKKL-ZWNOBZJWSA-N 314.370 2.839 30 40 DFEB C=CCOc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409344613 HPIAACRFPZDPPQ-UHFFFAOYSA-N 321.336 2.549 30 40 DFEB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cccc(C#N)c1 62639950 PKYMJRKCZJHNFM-GUYCJALGSA-N 305.381 2.926 30 40 DFEB C=C(Br)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 69870384 ZKOHPMRUUZRWRS-UHFFFAOYSA-N 309.123 2.762 30 40 DFEB C[C@H](OC(=O)c1ccccc1-c1ccccc1C#N)C(=O)N(C)C 7107442 FILQRXSDHMTRAO-ZDUSSCGKSA-N 322.364 2.859 30 40 DFEB C[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc(C#N)cc1 7986968 IVTMYPBCNWITBR-NSHDSACASA-N 310.309 2.693 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)N(C)C[C@@H]1CCCO1 69037805 JOBQVRAMVDCYLV-ZDUSSCGKSA-N 303.362 2.600 30 40 DFEB COc1ccc(CN(C)Cc2ccc(C#N)o2)cc1[N+](=O)[O-] 95982879 BSYDIEHBLUUDEC-UHFFFAOYSA-N 301.302 2.700 30 40 DFEB C=CCN1C(=O)N[C@H](c2ccccc2)C(C(=O)OCC)=C1C 32812669 JASNCQWWNAAEAH-OAHLLOKOSA-N 300.358 2.776 30 40 DFEB Cc1cccc(-n2ccnc2S(=O)(=O)CCCC#N)c1C 97097907 KFNXJANWXLTWED-UHFFFAOYSA-N 303.387 2.567 30 40 DFEB NC(=S)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 16384144 KYQOYZJYCQGYTC-LZYBPNLTSA-N 316.342 2.707 30 40 DFEB Cc1ncc(C/N=C\c2ccc(Br)cc2)c(N)n1 17429525 IHSFCEZLIKWORC-SOFYXZRVSA-N 305.179 2.749 30 40 DFEB CC/N=C1/S[C@@H](CC(=O)O)C(=O)N1c1ccc(Cl)cc1 8236286 YNZCXRNZEXCJEH-FIKMJJSBSA-N 312.778 2.639 30 40 DFEB COc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)cc1 5415704 IWAZDGBPIHYNJY-GHRIWEEISA-N 318.398 2.706 30 40 DFEB Cc1onc(-c2ccccc2Cl)c1C(=O)N(CC#N)CC#N 196252 KXFCOTSWDOZFQM-UHFFFAOYSA-N 314.732 2.793 30 40 DFEB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)OCc1ccccc1C#N 10956180 SRFIKDOKVOTMDB-SJCJKPOMSA-N 309.321 2.830 30 40 DFEB Cc1ccccc1C1CC(=O)C(=C2N[C@H]3CCCC[C@@H]3N2)C(=O)C1 9287903 GRBRDJVXLXXLFJ-HOTGVXAUSA-N 324.424 2.726 30 40 DFEB N#Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccoc3)C2)c1 24841701 KKIGEGSZCSTMRQ-CQSZACIVSA-N 323.352 2.642 30 40 DFEB COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)o1 58250971 ILPPINBQPQSDCV-HWKANZROSA-N 314.293 2.734 30 40 DFEB N#CCN(C(=O)c1cccc(OCc2cccnc2)c1)C1CC1 58342131 LIZVNKJPMYDBET-UHFFFAOYSA-N 307.353 2.789 30 40 DFEB CC[C@]1(c2ccccc2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 11267193 PYDOOXANNOCUBU-LJQANCHMSA-N 319.364 2.916 30 40 DFEB C=CCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 5832243 QXHGPSGQXAFOCC-UHFFFAOYSA-N 320.296 2.591 30 40 DFEB COC(=O)CCCC(=O)[C@@H](C#N)c1nc2ccccc2s1 6938104 AFEWMFFDTMWRDX-SNVBAGLBSA-N 302.355 2.816 30 40 DFEB CC(=O)N[C@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1 96453561 RSMFRETXINMCAD-LBPRGKRZSA-N 311.307 2.682 30 40 DFEB CN1CCCc2ccc(S(=O)(=O)/N=C(\O)C3CC=CC3)cc21 83877996 VQYUOYYHLMCGND-UHFFFAOYSA-N 320.414 2.680 30 40 DFEB COc1cc(/C=N/OCc2ccccc2C#N)cc2c1OCO2 408596256 QQTNUWPIQSTCFB-DJKKODMXSA-N 310.309 2.846 30 40 DFEB N/C(=N\N=C\c1ccnc2ccccc12)NCc1ccccc1 72136215 KMODGCDBZYVAOD-LPYMAVHISA-N 303.369 2.673 30 40 DFEB CC#CCSc1nnc(Cc2ccc(OC)c(OC)c2)o1 78983668 KVEHOINZCAXMPG-UHFFFAOYSA-N 304.371 2.793 30 40 DFEB N/C(=N\Cc1ccccc1Cl)Nc1ncccc1[N+](=O)[O-] 225241037 FHCGTHBSOJXARZ-UHFFFAOYSA-N 305.725 2.570 30 40 DFEB C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C[C@H](OC)O[C@H](OC)[C@]3(C)C[C@@H]12 5437347 UPIJOMSSTFKALE-FGYUAJRZSA-N 310.390 2.502 30 40 DFEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cccnc3)S2)cc1 16692979 NTLSOSJWRSFUPW-ZROIWOOFSA-N 311.366 2.982 30 40 DFEB Cc1nc(-c2ccccc2)ccc1C(=O)[C@@H](C#N)C(=O)NC(C)C 102051125 CXPIYXFYTITISA-MRXNPFEDSA-N 321.380 2.904 30 40 DFEB CC(C)(C#N)c1ccc(NC(=O)N[C@@H]2CCC[C@H]2CO)cc1 76069568 MIRHCBMRQIQRIJ-SWLSCSKDSA-N 301.390 2.770 30 40 DFEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1nnc(C(C)C)s1 79053044 WRDQJILXNFIJLS-UHFFFAOYSA-N 322.415 2.642 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)S(=O)(=O)c1cccc(F)c1F 69599513 YHGXEHNCACDZTG-JTQLQIEISA-N 314.357 2.668 30 40 DFEB COc1cc(O)c(/C=N/N=C\c2ccccc2O)c(OC)c1 8637435 SHAZDWIAYQQWJJ-BUOZRGFLSA-N 300.314 2.568 30 40 DFEB COc1ccc(CN/N=C/c2ccccc2[N+](=O)[O-])cc1OC 20195960 VEDYYRJQMWLXJT-WOJGMQOQSA-N 315.329 2.736 30 40 DFEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2cccc(F)c2)C1=O 58202734 HMCGULNUSRXCAR-SFHVURJKSA-N 323.327 2.665 30 40 DFEB Cc1ccc(S(=O)(=O)n2cc(C=O)c3cc(C#N)ccc32)cc1 38329775 BFYKSJLAZUDDKP-UHFFFAOYSA-N 324.361 2.871 30 40 DFEB COc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 5199704 FTXOXAXSZHYNBW-UHFFFAOYSA-N 321.380 2.529 30 40 DFEB COC(=O)CC[C@@]1(C)C(C)=CC(=O)[C@@]23COC[C@@H]2CCC[C@H]13 5950350 DGXVNXBABPZSIS-DACLVMHWSA-N 306.402 2.908 30 40 DFEB Cc1cccc(NCC(=O)N(CCC#N)CCC#N)c1Cl 95414062 XRTLYIMFMLWXEI-UHFFFAOYSA-N 304.781 2.716 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCCCCCC)cc1 408708493 ITXBPGAFBHHDIA-UHFFFAOYSA-N 304.390 2.886 30 40 DFEB CC[C@H](C)Oc1c(Cl)cc(/C=N/NC(N)=S)cc1OC 33777403 VJMXDQZEELBCGU-LBBJYAOWSA-N 315.826 2.693 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 247951886 MHAUSLZDJLRROD-IVZWLZJFSA-N 311.168 2.552 30 40 DFEB C[C@@H](c1cccc(C#N)c1)N1CCO[C@@H](COCC2CC2)C1 252548569 QDEUYYIOKFPOAP-KBXCAEBGSA-N 300.402 2.747 30 40 DFEB C=C[C@@]12CC(=O)CC[C@@H]1[C@H](NC)Cc1ccc(OC)c(OC)c12 5732956 TVUQQPFSPXDGRX-SPYBWZPUSA-N 315.413 2.641 30 40 DFEB CCCCSCC(=O)NCCNc1cccc(F)c1C#N 32934726 DMRMWAZZCPMPFQ-UHFFFAOYSA-N 309.410 2.759 30 40 DFEB O=C1/C(=N/c2cccnc2)c2ccccc2N1CN1CCCCC1 4808990 PKISLHJQYNTEEL-DYTRJAOYSA-N 320.396 2.992 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)nc1 22977894 IZORLQQDUXAOSP-OAHLLOKOSA-N 322.416 2.655 30 40 DFEB CC(=O)Nc1ccc(F)c(C(=O)[C@@H](C#N)c2ccc(F)cn2)c1 78984861 IQOXNPGEQNQHTQ-ZDUSSCGKSA-N 315.279 2.808 30 40 DFEB C=CCN(Cc1ccc(Cl)s1)Cc1nnnn1C1CC1 44996132 ONQXBOQNGDZCNO-UHFFFAOYSA-N 309.826 2.911 30 40 DFEB C=CCNC(=O)CSc1cnnn1-c1ccc2ccccc2c1 11690395 WAJMCHWWZHZOES-UHFFFAOYSA-N 324.409 2.815 30 40 DFEB N#CCCn1ncc2c(NCCc3ccc(F)cc3)ncnc21 65520043 MCZYWHUFDPKKJW-UHFFFAOYSA-N 310.336 2.534 30 40 DFEB C=CCn1c(C)nnc1SCC(=O)Nc1cc(F)ccc1C 4936328 SCWQDJQDCYHJEY-UHFFFAOYSA-N 320.393 2.951 30 40 DFEB CCc1nc([C@H]2CCCN2Cc2ccc(C#N)cc2F)no1 72279332 NWEZLBXMBWNHPO-CQSZACIVSA-N 300.337 2.980 30 40 DFEB C=CCN1C[C@@H](C(=O)OC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 49582161 IACRGBGBDYCBKO-YSVLISHTSA-N 310.397 2.857 30 40 DFEB CC(C)c1ccc(/C(O)=N/C[C@H](C)N2CCOCC2)c(O)c1 331229279 GHGANFJPJNXOFN-ZDUSSCGKSA-N 306.406 2.541 30 40 DFEB C[C@]12CC[C@H](O)[C@@H]1[C@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@@H]1CC2 254555728 HGWZUTRDOWZPHX-UURGBRGXSA-N 304.430 2.850 30 40 DFEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1 260825889 LOXPAMLTVIZZEA-VNHYZAJKSA-N 302.422 2.603 30 40 DFEB CCOC(=O)c1ccc(NC(=O)O/N=C\c2ccncc2)cc1 5639604 WHUGWQLCWUCLJC-WQRHYEAKSA-N 313.313 2.841 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1cc(C)c(-c2ccc(F)cc2)s1 100700572 IPERKEWLXOJVMH-LBPRGKRZSA-N 316.357 2.931 30 40 DFEB CC(C)(C)n1cc(C#N)cc1NC(=O)NCCc1ccccn1 171137872 MTXQISKUTBYCJY-UHFFFAOYSA-N 311.389 2.874 30 40 DFEB Cc1ccc2nc(C3=C(N)N(c4ccccc4C)CC3=O)[nH]c2c1 8845067 JMQSVBICJJSUQE-UHFFFAOYSA-N 318.380 2.896 30 40 DFEB C#CCN(CC1CC1)C(=O)NC1CCN(CC2CCCC2)CC1 95435247 XGJVZQODASHBQC-UHFFFAOYSA-N 317.477 2.696 30 40 DFEB CC[C@@H]1CC[C@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 95459145 ZXBRRZGFCMLIDO-DZGCQCFKSA-N 306.431 2.595 30 40 DFEB COc1ccc(/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)cn1 408842734 AXHMLIDFUPWVMX-JWHLFPLYSA-N 300.314 2.693 30 40 DFEB Cc1nc(C(N)=S)sc1C(=O)/C=C/c1cccc(O)c1 16957621 ISQAZEQVURNQJS-AATRIKPKSA-N 304.396 2.687 30 40 DFEB C=CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2cc(C)ccc21 31811043 NIGWYANNIOEKQZ-QGZVFWFLSA-N 308.341 2.529 30 40 DFEB CC1CC(=O)C(=CNNc2nc3ccccc3s2)C(=O)C1 8560060 PJSNQLZUUCLWHQ-UHFFFAOYSA-N 301.371 2.665 30 40 DFEB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC#N)cc1 61927231 FMBWXWJAWGGINB-KSZLIROESA-N 300.402 2.887 30 40 DFEB N#Cc1cccnc1N1CCC[C@H](C(=O)NC2CCCCC2)C1 58181219 HCLUDRLFDWAMML-HNNXBMFYSA-N 312.417 2.619 30 40 DFEB Cc1cc(NC(=O)CCc2ccc(F)cc2)n(CCC#N)n1 58226709 DYLYSQFJQJRMHO-UHFFFAOYSA-N 300.337 2.816 30 40 DFEB CCCOc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 3560178 DOMJLQZLCYNINJ-NADMHLTPSA-N 314.337 2.704 30 40 DFEB Cc1nc(C)c(C#N)c(SCCCNC(=O)C2CCCC2)n1 96452836 GFFUFOJXOZQUQB-UHFFFAOYSA-N 318.446 2.754 30 40 DFEB CC/N=C(/NCCC(=O)NC(C)(C)C)N[C@@H](C)c1ccc(C)o1 95397531 LSKCSACDDZUAKZ-ZDUSSCGKSA-N 322.453 2.509 30 40 DFEB CN(C)[C@@H](CNc1c(Cl)cccc1C#N)c1cnn(C)c1 78290381 ZTGSHTKCBAOREM-AWEZNQCLSA-N 303.797 2.660 30 40 DFEB C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccs1 72238166 SHGCUKOPLUPYAU-BBRMVZONSA-N 318.442 2.858 30 40 DFEB Cc1ccc2c(c1C)N(CCOc1ccccc1)C(=O)/C2=N\O 46084667 RCBOQQVLGNFAMH-MNDPQUGUSA-N 310.353 2.907 30 40 DFEB N#C[C@@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225665191 LWNVZBBTPDYLKE-BZUAXINKSA-N 301.342 2.905 30 40 DFEB C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1 224303617 OFONISDGIRETKS-VBKFSLOCSA-N 310.353 2.661 30 40 DFEB C[C@H]1CCC[C@](C#N)(NS(=O)(=O)c2ccc(CC#N)cc2)C1 97098416 CGFOJYQWMDUZOR-BBRMVZONSA-N 317.414 2.503 30 40 DFEB C/C(=N/OCC(=O)Nc1ccccc1C(=O)O)c1cccs1 348341 JALSLBYAWNKONG-YVLHZVERSA-N 318.354 2.826 30 40 DFEB CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1 5576355 SUVUBDCISWQYPB-LFIBNONCSA-N 320.370 2.778 30 40 DFEB CSc1nsc(N/N=C(/C)c2ccc(O)c(O)c2)c1C#N 4525014 UTEALGKOAORRBW-CHHVJCJISA-N 320.399 2.984 30 40 DFEB N#CCNC(=O)CCc1cc(Cl)ccc1Br 79801196 UEGGFSDCQCXETF-UHFFFAOYSA-N 301.571 2.675 30 40 DFEB C[C@@](O)(C#C[C@](O)(c1ccccc1)C(F)(F)F)C(F)(F)F 2578024 CVXQUYAMFLGBFJ-MNOVXSKESA-N 312.209 2.753 30 40 DFEB Cc1c(C(=O)NCCNc2ncccc2C#N)oc2ccccc12 47253277 BKTKPMZGNSAEBD-UHFFFAOYSA-N 320.352 2.850 30 40 DFEB Cc1ccc2c(c1)CC[C@H]2NS(=O)(=O)c1cccc(C#N)c1 57019678 FQDDADHMGPKFPT-QGZVFWFLSA-N 312.394 2.833 30 40 DFEB N#Cc1ccccc1OCc1ccc(C(=O)Nc2cc[nH]n2)o1 58222854 WPWBUKABSKIWNW-UHFFFAOYSA-N 308.297 2.706 30 40 DFEB COc1ccc(Cl)c(NCC(=O)N[C@](C)(C#N)C2CC2)c1 58311483 XFAHXKQXGNPYJN-OAHLLOKOSA-N 307.781 2.569 30 40 DFEB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC#N)cc1 59299603 FMBWXWJAWGGINB-KZNAEPCWSA-N 300.402 2.887 30 40 DFEB Cc1cc(C)nc(N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n1 38175863 IZAKLCSGPYYDMY-GIDUJCDVSA-N 321.724 2.807 30 40 DFEB Cc1ccc2cc(C#N)c(NCCNC(=O)C3CC3)nc2c1C 20151399 ADYKIWQYRJDHRU-UHFFFAOYSA-N 308.385 2.661 30 40 DFEB CO/N=C/[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1=O 5209478 QFGAOOYGVRMMCB-SMQPFUHMSA-N 321.686 2.739 30 40 DFEB CN/C(=N/Cc1ccnc(OC2CCCCC2)c1)NC1CC1 97001111 JSQWQAXFDWZNOB-UHFFFAOYSA-N 302.422 2.621 30 40 DFEB CC(C)c1nc([C@@H]2CCCN(C(=O)C3(C#N)CCC3)C2)no1 72290099 IUZFUNFPFLDZOF-GFCCVEGCSA-N 302.378 2.593 30 40 DFEB N#Cc1ccc(CN[C@H]2CCN(c3c(F)cccc3F)C2)o1 95410431 MERYEJJUIJKHHJ-NSHDSACASA-N 303.312 2.798 30 40 DFEB C=CCN1CCC(NC(=O)c2cn(-c3ccc(C)cc3)cn2)CC1 226754369 BAUWPJNDZZQQAS-UHFFFAOYSA-N 324.428 2.561 30 40 DFEB COc1ccccc1-c1c(C#N)c(N)nc(SCC#N)c1C#N 19117334 MLLQSGVDOYDYAU-UHFFFAOYSA-N 321.365 2.698 30 40 DFEB C#CCCOC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 48765566 WQSGYGFPURVVRX-LBPRGKRZSA-N 309.774 2.709 30 40 DFEB C=CCN(CC(=O)N[C@](C)(C#N)C(C)C)Cc1cccc(C#N)c1 63300907 QYXJIBZSZYJTEN-LJQANCHMSA-N 324.428 2.601 30 40 DFEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(Cl)cc2)n1 5069417 BYDMYYKAVSRIQH-UHFFFAOYSA-N 320.740 2.962 30 40 DFEB CCOc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1 4980978 RCCLPTFNOOHDIP-UHFFFAOYSA-N 300.362 2.585 30 40 DFEB O=[N+]([O-])c1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1Cl 409067462 DTLVNKZFMZSLIW-VIZOYTHASA-N 321.680 2.997 30 40 DFEB C=CCN(Cc1cccc(Cl)c1)[C@]1(C)CCS(=O)(=O)C1 575419924 ATOWMZMDXQMPJL-OAHLLOKOSA-N 313.850 2.905 30 40 DFEB N=C(/N=C/c1ccccc1O)Nc1nc(O)c2ccccc2n1 18212867 FBFSDAIEKDSSOO-GIJQJNRQSA-N 307.313 2.507 30 40 DFEB CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@H]2c1ccccc1 50125 JDLNOFPVDDNQKI-ZDUSSCGKSA-N 314.341 2.848 30 40 DFEB CN1CCC[C@H](CNc2nccnc2C#N)[C@@H]1c1cccs1 96429609 IPGBCWNIXGKCEN-IUODEOHRSA-N 313.430 2.905 30 40 DFEB CCn1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 2726797 JUDMMABWXGBUMY-UHFFFAOYSA-N 300.387 2.967 30 40 DFEB COc1ccc2nc(SCC(=O)NC(C)C)c(C#N)cc2c1 1331022 PUXXQAQWARLYKJ-UHFFFAOYSA-N 315.398 2.732 30 40 DFEB COc1cc(/C=N/c2ccc(C(N)=O)cc2)cc(OC)c1OC 566955 LJUUAYJWGCQOIN-VXLYETTFSA-N 314.341 2.562 30 40 DFEB N#Cc1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1 28700213 HMPKRMDYCVBDJY-UHFFFAOYSA-N 309.344 2.660 30 40 DFEB Cc1cc(NC(=O)c2ccc(-n3cccn3)cc2)n(CCC#N)n1 48290742 MQFMPWVGPREFSA-UHFFFAOYSA-N 320.356 2.543 30 40 DFEB N#Cc1ccc(N2CCC[C@H](NCc3cccnc3)C2)c(F)c1 68991542 PFPZUXPVEBMGEV-INIZCTEOSA-N 310.376 2.851 30 40 DFEB N#Cc1ccccc1Cn1nc(-c2ccc(F)cc2)ccc1=O 69510641 OLBBMLZUMNGNLD-UHFFFAOYSA-N 305.312 2.969 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)Cc1noc2ccccc12 69740596 MGJAJPKRQMNEJF-UHFFFAOYSA-N 320.352 2.708 30 40 DFEB COCc1cc(C)nc(NNc2ccc([N+](=O)[O-])cc2)c1C#N 408722508 UYVKJUQDJOVWIS-UHFFFAOYSA-N 313.317 2.755 30 40 DFEB CCn1cnnc1[C@@H]1CCCN(c2nc(C)cc(C)c2C#N)C1 91627457 PZYQSAOYQRDFPF-CQSZACIVSA-N 310.405 2.566 30 40 DFEB C#CCN(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1 52530570 QDTIMFNIMWVKLI-UHFFFAOYSA-N 308.381 2.807 30 40 DFEB CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]21 169684033 NZIYZMMELVLAPN-FSDCSDTHSA-N 304.349 2.816 30 40 DFEB C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12 4097179 VJFMSYZSFUWQPZ-YRQNITAISA-N 310.397 2.870 30 40 DFEB biogenic,in-vitro CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)cc1 7249018 XXOLMGCZQJPCIR-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB C[C@H]1CN([C@H]2CCN(c3sccc3C#N)C2=O)C[C@@H](C)S1 110670808 IMAJYGBGZGLDBA-LOWVWBTDSA-N 321.471 2.551 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN(Cc3ccccc3C#N)C2)n1 71875112 VHWXEHBNEQLVPW-INIZCTEOSA-N 309.417 2.679 30 40 DFEB C#CCOC(=O)c1ccc(-c2ccc(OC)c([N+](=O)[O-])c2)o1 73640200 PKEBUSKMLSXHMR-UHFFFAOYSA-N 301.254 2.653 30 40 DFEB CC[C@@H](C(C)C)S(=O)(=O)/N=C(\O)c1cc(C(C)C)n(C)n1 95406068 QUEAOIAFQLIYPJ-ZDUSSCGKSA-N 315.439 2.613 30 40 DFEB C=CCN(C)C(=O)NCCc1ccc(Br)s1 153620336 NTSULJQQEIFZTA-UHFFFAOYSA-N 303.225 2.881 30 40 DFEB COc1cc2c(cc1OC)/C(=C\C(=O)C1CCCC1)NCC2 101374472 DVHSBGGGSUBSRN-RVDMUPIBSA-N 301.386 2.950 30 40 DFEB CCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N 421828 OGNUBOJENHRFOZ-UHFFFAOYSA-N 302.355 2.770 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCC[C@@H](C)C2)n1 422661 GYSOJQIORBRLAH-LLVKDONJSA-N 303.431 2.921 30 40 DFEB C#CCN(c1nccs1)S(=O)(=O)c1ccc(C)c(C)c1 79068276 NQXOLHSVXSTKIH-UHFFFAOYSA-N 306.412 2.588 30 40 DFEB CCCCc1ccc(NC(=O)[C@H](C#N)C(=O)c2cnn(C)c2)cc1 103170516 VGIZSUVVPVETNX-MRXNPFEDSA-N 324.384 2.724 30 40 DFEB N#Cc1ncn(Cc2csc(Cc3ccccc3)n2)c1C#N 97146270 KEULRZPIADIFQV-UHFFFAOYSA-N 305.366 2.722 30 40 DFEB C[C@@](C#N)(NC(=O)CN(C1CC1)[C@@H]1CCc2ccccc21)C1CC1 58217907 DMKMPEMNQUVXEG-QUCCMNQESA-N 323.440 2.947 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@H](O)[C@@H]2F 118930622 SWCGYQXTFNYYSV-FMKNUBLKSA-N 320.404 2.574 30 40 DFEB Cc1ncc(CN2CC[C@H](CNc3ncccc3C#N)C2)s1 65496820 GZJJFCYMYJYTIE-CYBMUJFWSA-N 313.430 2.652 30 40 DFEB Cc1cc(N2CCC(CO)CC2)n2c(nc3ccccc32)c1C#N 71954750 YKWIZDORCPLBCL-UHFFFAOYSA-N 320.396 2.876 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@]12O 118925297 GLOZYJRFVSVZDB-SWAOIJHYSA-N 304.430 2.994 30 40 DFEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1 20637781 FJGPJDIGSSNRJP-IUODEOHRSA-N 306.300 2.857 30 40 DFEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccncc1 408737061 LLNSTEYHIXYWIX-MLHZQLSASA-N 307.353 2.766 30 40 DFEB Cc1c(/N=C/c2ccc(N3CCOCC3)o2)cccc1C(=O)O 409017028 UWZKXDJYYIQAGD-WOJGMQOQSA-N 314.341 2.873 30 40 DFEB CCCC(=O)[C@@H](CC)C(=O)/C(O)=N/c1nc([N+](=O)[O-])cs1 31817884 XBZWYXJQOCVSRE-SSDOTTSWSA-N 313.335 2.604 30 40 DFEB Cc1ccc2c(c1)/C(=N/Nc1ccccn1)C(=O)N2C1CSC1 223722553 PZDOYSIUFBDNMC-SILNSSARSA-N 324.409 2.668 30 40 DFEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)c1ccsc1)CC2 96217877 JJGIFJDKCAPVPX-QGZVFWFLSA-N 318.442 2.921 30 40 DFEB CSC[C@H](C)C(=O)NC1CCN(c2ccc(C#N)cc2)CC1 95394243 FQJFXRMFKGSZFU-ZDUSSCGKSA-N 317.458 2.642 30 40 DFEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc(F)c(F)c1 96042038 FAXSTWCMOADWOW-HRCADAONSA-N 323.339 2.539 30 40 DFEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(N)cc1 5895826 JEJMRDDZKPRUNT-LICLKQGHSA-N 323.805 2.625 30 40 DFEB C#CCNC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 32719043 FZEIKBDTKIQXTH-QGZVFWFLSA-N 305.333 2.504 30 40 DFEB N#Cc1cnc2ccc(C(F)(F)F)cc2c1N1CCNCC1 53994935 DTPUIIGJPXBLQF-UHFFFAOYSA-N 306.291 2.535 30 40 DFEB Oc1ccc(/C=N\NC(=S)Nc2ccc(F)cc2)c(O)c1 56678426 GAXBQBOPPIAGDM-PXNMLYILSA-N 305.334 2.557 30 40 DFEB CCc1ccc(OCC(=O)Nc2cc(C)nn2CCC#N)cc1 58218778 NTRVGKUJDNMZKA-UHFFFAOYSA-N 312.373 2.685 30 40 DFEB C/C(=C\C(O)=N\S(=O)(=O)c1cccc2nsnc12)C1CC1 48640314 FQFIQRXGIVMABP-BQYQJAHWSA-N 323.399 2.693 30 40 DFEB Oc1nc(N/N=C/c2ccccc2F)nnc1-c1ccccc1 4158762 XYKVTYFDKRUCQM-VCHYOVAHSA-N 309.304 2.829 30 40 DFEB N#Cc1cnc(SCc2cc(-c3ccccc3)on2)nc1N 7695615 FEUBSMAQZXVRIB-UHFFFAOYSA-N 309.354 2.878 30 40 DFEB C=CCCO[C@@H](C)C(=O)N1C[C@@H](C)C(=O)N(C)c2ccccc21 72295550 HRCUJJKCVZQAPI-KGLIPLIRSA-N 316.401 2.613 30 40 DFEB N#Cc1cccnc1NCCCC(=O)N1CCc2ccccc2C1 75137647 VRXHLVXGICJTRI-UHFFFAOYSA-N 320.396 2.730 30 40 DFEB Cc1cc(C)cc(C(=O)/C=C/c2cnc(N3CCOCC3)nc2)c1 96404662 YVAOPZRPRCTIIZ-ONEGZZNKSA-N 323.396 2.826 30 40 DFEB COc1ccc(CN(C(=O)CC#N)[C@H](C)C2CC2)c(OC)c1 582175734 FGAUIJOCEAZLRC-GFCCVEGCSA-N 302.374 2.745 30 40 DFEB CC(C)[C@@H]1CN(C(=O)c2c(F)cc(C#N)cc2F)CCCO1 294255583 FQSZXMAELXMUCY-AWEZNQCLSA-N 308.328 2.724 30 40 DFEB Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C 1030291 HLAFEYIEKYZTEB-CNHKJKLMSA-N 311.301 2.945 30 40 DFEB CN(CC(=O)[C@H](C#N)c1nc2ccccc2[nH]1)Cc1ccccc1 16757468 ZCEOQXMMQAWZOS-HNNXBMFYSA-N 318.380 2.871 30 40 DFEB C=C(C)Cn1c(SCC(=O)OCC)nc2ccccc2c1=O 118965 LXNMWDLOHMWFJG-UHFFFAOYSA-N 318.398 2.628 30 40 DFEB Cc1nc(CN2C(=O)CS/C2=C/C(=O)C(C)(C)C)oc1C 103639338 PZODVLKFLSHQJZ-MKMNVTDBSA-N 308.403 2.823 30 40 DFEB N#CCC[C@H](C#N)CN1c2cccc3cccc(c23)S1(=O)=O 24085546 YRSZAGRYYJKKHW-GFCCVEGCSA-N 311.366 2.792 30 40 DFEB Cc1csc(CNC(=O)N[C@@H](C)c2ccc(C#N)cc2)n1 48235278 AYAJDUVOLPPPNZ-NSHDSACASA-N 300.387 2.884 30 40 DFEB CCN(CCC#N)S(=O)(=O)c1cc(C(F)(F)F)ccc1F 65593876 NXVHEHRNDUHMQV-UHFFFAOYSA-N 324.299 2.769 30 40 DFEB Cc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 67197858 JQJVHGGFTHBEFA-AWEZNQCLSA-N 322.364 2.901 30 40 DFEB CSC1=NC(C)=C(C(C)=O)[C@H](c2cccc([N+](=O)[O-])c2)N1 408729558 CJMOPXQKRALJGG-ZDUSSCGKSA-N 305.359 2.821 30 40 DFEB C[C@H](C[C@H](O)c1ccccc1)NC(=O)NCC#Cc1ccccc1 95412361 DEUVKOLJEUARLQ-APWZRJJASA-N 322.408 2.850 30 40 DFEB CN1C(=O)/C(=N/N=c2/sc3ccccc3n2C)c2ccccc21 33413536 BBSVRGUVFHLZSC-RZBFYTONSA-N 322.393 2.521 30 40 DFEB CCCN(C)S(=O)(=O)/N=C(\O)c1cccc(C(F)(F)F)c1 96474232 RQTBYMPUXQWIEV-UHFFFAOYSA-N 324.324 2.597 30 40 DFEB CC(C)=NN(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 575422777 WLSFNVNWDOQDFN-AWEZNQCLSA-N 314.838 2.725 30 40 DFEB N#CC1(C#N)[C@@H](c2ccco2)O[C@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 5731205 BVDKVZYFFOFXQL-OMNBBPDLSA-N 322.324 2.788 30 40 DFEB C=CCn1ncc(CN2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)c1C 12742670 YIIJDCIJXMABSQ-MAUKXSAKSA-N 309.417 2.738 30 40 DFEB CC1=CC(=O)C(C(C)C)=C/C1=N\OS(=O)(=O)c1ccccc1 13686548 LUPHIZIYPWXHSF-BMRADRMJSA-N 319.382 2.859 30 40 DFEB C=CCNC(=O)[C@@H](C)Sc1nccn1-c1cccc(C)c1 21620719 JOUMZPUXRPZATN-CYBMUJFWSA-N 301.415 2.964 30 40 DFEB CC(C)C/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 42338895 LZGOPMABIYGJGG-UHFFFAOYSA-N 313.375 2.539 30 40 DFEB N#Cc1ccc(OCC(=O)NCCc2cc(F)cc(F)c2)cc1 58298437 XXHUEYATJZUKNO-UHFFFAOYSA-N 316.307 2.574 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cc1 12801190 SJEQVEOHBIMANL-AWEZNQCLSA-N 309.300 2.762 30 40 DFEB C=CCNC(=O)CSc1nnc(-c2ccc(C)c(C)c2)o1 6852490 AKIJHEXMQHJGAJ-UHFFFAOYSA-N 303.387 2.748 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)[C@H]1C[C@@H]1c1cccnc1 71890175 QEBNWRXCUUBQDT-PMPSAXMXSA-N 307.353 2.575 30 40 DFEB O/C(=N\c1nc(Cc2cccc(F)c2)n[nH]1)C1=CCCCO1 97080810 LTHQWHIWBYXULL-UHFFFAOYSA-N 302.309 2.817 30 40 DFEB N#CCCN(CCC(F)(F)F)C(=O)c1c(O)cc(F)cc1F 84335127 XTSLLMFLAJAYGC-UHFFFAOYSA-N 322.233 2.979 30 40 DFEB CC(C)(C)[C@@H]1CCN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1O 95467018 ROIUBDFHCAMXKV-CABCVRRESA-N 301.390 2.819 30 40 DFEB N#C[C@H]1CCCC[C@@H]1OC(=O)c1cccc(C2OCCO2)c1 95452847 KIDGPYLNTASOTB-CABCVRRESA-N 301.342 2.971 30 40 DFEB N#Cc1ccc(CN2CCC[C@H](C(=O)NC3CCCCC3)C2)o1 95982825 UZMJHRODXFPFGD-AWEZNQCLSA-N 315.417 2.812 30 40 DFEB Cc1nc(C(=O)N2CCC[C@H]2c2c(C)nn(C)c2C)ccc1C#N 75130319 ANVPOCDTELDQTD-INIZCTEOSA-N 323.400 2.589 30 40 DFEB N#Cc1cc(NCC2(c3ccc(F)cc3Cl)CC2)ncn1 572940302 XCSVINABKNCSLE-UHFFFAOYSA-N 302.740 3.284 30 40 DFEB C=CCNC(=S)Nc1nc(OC)cc(Oc2ccccc2)n1 225923714 DIVCMPCMDVSEEA-UHFFFAOYSA-N 316.386 2.750 30 40 DFEB Cc1ccnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1C#N 225538032 WDCOYNOOMSZIDZ-CYBMUJFWSA-N 316.405 2.755 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1ccc(C)o1)C2 96229893 YFLVIOOYCMNUCS-SFHVURJKSA-N 316.401 2.761 30 40 DFEB C=CCN(Cc1ccccc1Cl)[C@@]1(C)CCS(=O)(=O)C1 575421187 NLMAABSIXQRAOE-HNNXBMFYSA-N 313.850 2.905 30 40 DFEB N#C/C(=N\Nc1ccccc1[N+](=O)[O-])c1nc2ccccc2[nH]1 4262756 IAJVCLYCAJUSLG-DEDYPNTBSA-N 306.285 2.811 30 40 DFEB Cn1ncc(Cl)c([C@@H](C#N)c2ccc3ccccc3n2)c1=O 3177434 WOKWDXXOPDJWLV-NSHDSACASA-N 310.744 2.637 30 40 DFEB CCc1ccc2[nH]c3nc(N/N=C/c4cccn4C)nnc3c2c1 4660141 CNYIXTJBBCSFNV-VCHYOVAHSA-N 319.372 2.853 30 40 DFEB Cc1ccccc1/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2 6785920 SPGWJQAQPIPLQY-RQZCQDPDSA-N 324.413 2.636 30 40 DFEB C[C@H](c1ccccc1)[C@@H](CO)NC(=O)Nc1cccc(C#N)c1 69698528 OXABPPRKPBOQEN-CXAGYDPISA-N 309.369 2.844 30 40 DFEB C/C(=N\N=c1\sc2ccccc2n1C)c1c(C)nsc1N 96920807 WIOHNPFLQWBGDC-IFTYSCLRSA-N 317.443 2.912 30 40 DFEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C#N)cc1 28466603 GBYPWMILDYAUIT-QGZVFWFLSA-N 322.364 2.699 30 40 DFEB C#CCOC(=O)c1ccc(OC(=O)c2ccccc2)c(OC)c1 216777026 MXZSEDPCPHGXKR-UHFFFAOYSA-N 310.305 2.704 30 40 DFEB C=CCNC(=O)[C@H](C)Oc1nn(-c2ccccc2)cc1Cl 227152359 AFIALNZZMVFNMF-NSHDSACASA-N 305.765 2.595 30 40 DFEB O=C[C@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225668555 IUWALDZCOLQEAC-ARFHVFGLSA-N 304.342 2.581 30 40 DFEB N#CCCN(C(=O)C1=COCCO1)C12CC3CC(CC(C3)C1)C2 97101944 SLSFALCEIITBOE-UHFFFAOYSA-N 316.401 2.586 30 40 DFEB C[C@H]1CN(CCCCNc2ncc(C#N)cc2Cl)C[C@@H](C)O1 267966263 UVYQGKVPWLUSPU-BETUJISGSA-N 322.840 2.908 30 40 DFEB N#Cc1cccc(C2(NC(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)c1 390833023 ATSPUPHGZAGKGL-UHFFFAOYSA-N 323.308 2.591 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)Cc1ccc(C#N)cc1)C2 1565554097 JZZGNABZRNMJRU-HXUWFJFHSA-N 323.440 2.744 30 40 DFEB CCOC(=O)c1cc(C)sc1NC=C1C(=O)CCCC1=O 101015441 NPFDHLSRYKRPEJ-UHFFFAOYSA-N 307.371 2.851 30 40 DFEB CCCCCOS(=O)(=O)c1ccc(N2CCCC2=O)cc1 4611162 DQTPINQBDMSQIE-UHFFFAOYSA-N 311.403 2.709 30 40 DFEB Cc1cccc(N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1 24055256 QTQJYAKDYGHQEH-UHFFFAOYSA-N 307.401 2.600 30 40 DFEB Cc1ccc(CN(C)S(=O)(=O)c2cccc(C#N)c2)c(C)c1 10028389 URUXKMISMAAHPR-UHFFFAOYSA-N 314.410 2.996 30 40 DFEB N#CCCN(CCC#N)C(=O)CCc1ncc(-c2ccccc2)o1 58281915 VKBQKEHZIZICSK-UHFFFAOYSA-N 322.368 2.930 30 40 DFEB CC(=O)Nc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1 4899344 ZJNOVBJHALOFHW-YBFXNURJSA-N 320.352 2.546 30 40 DFEB N#Cc1cccc(C(=O)Nc2nnc(-c3ccc(F)cc3)[nH]2)c1 8116729 ADDBYQFSDKXZBN-UHFFFAOYSA-N 307.288 2.735 30 40 DFEB C#CCN(CC(=O)NC1(C#N)CCCC1)[C@H]1CCc2ccccc21 96308898 YQODQKIOGXISAJ-SFHVURJKSA-N 321.424 2.562 30 40 DFEB N[C@@H]1CCCCC[C@@H]1COS(=O)(=O)CC1CCCCC1 95469489 GRFCMBRQFHCRLF-HUUCEWRRSA-N 303.468 2.821 30 40 DFEB C=CCNC(=S)Nc1nc2ccc(C(=O)OC)cc2s1 409190005 PQBDMCJMILATEC-UHFFFAOYSA-N 307.400 2.555 30 40 DFEB COc1cc(/C=N/c2cccnc2)ccc1O[C@H](C)C(=O)O 409015255 AZUMZWWSXFHZFC-PBFYJAPKSA-N 300.314 2.693 30 40 DFEB CC(C)(CNC(=O)NCCc1cccc(C#N)c1)c1ccncc1 252484212 FRSOIGYVZRIOSG-UHFFFAOYSA-N 322.412 2.773 30 40 DFEB Nc1cc[n+](/C=C/C(=O)c2cccc(Br)c2)cc1 5749704 IDCMDDGOBFTYRF-RMKNXTFCSA-O 304.167 2.672 30 40 DFEB C=C(C)CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 2298094970 FVTVIOXQZJELLM-UHFFFAOYSA-N 316.361 2.688 30 40 DFEB CCOC(=O)C1=C(C)/C(=N\Nc2ccc(OC)cc2)N=C1C 101456187 JAHNEDGHRFANSA-XDJHFCHBSA-N 301.346 2.775 30 40 DFEB C#CCN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32836269 LDBKVGSWXMDQTM-UHFFFAOYSA-N 317.742 2.899 30 40 DFEB CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccc(C)cc1 3074568 UCVORFOBIJIIGE-UHFFFAOYSA-N 305.355 2.532 30 40 DFEB COc1ccccc1/N=C1\NN=C(c2cccn2C)CS1 23622547 QXUFYALCSAATHJ-UHFFFAOYSA-N 300.387 2.762 30 40 DFEB Cc1cccc(NC(=S)N/N=C2/C(=O)Nc3ccccc32)c1C 6268146 LETJVMOEAYEUGK-UHFFFAOYSA-N 324.409 2.946 30 40 DFEB C[C@@H]1CCC[C@@](C#N)(NC(=O)c2cc(Br)cn2C)C1 80334938 PCSKSFZHCSZSFZ-QMTHXVAHSA-N 324.222 2.990 30 40 DFEB Cc1nnc(N2CCC(COc3ccccn3)CC2)c(C#N)c1C 75103566 NOPDVOMQYCGPAV-UHFFFAOYSA-N 323.400 2.656 30 40 DFEB Cc1ccc(O)c(CNC2(c3ccc(C#N)cc3)CCOCC2)n1 527809886 HENNLFLRLWJWCC-UHFFFAOYSA-N 323.396 2.763 30 40 DFEB CCn1nc(C)c(C(=O)/C=C/c2ccc(C(=O)OC)o2)c1C 79336420 GLBNLUUJORZGJH-SOFGYWHQSA-N 302.330 2.796 30 40 DFEB O=C1C=CC(=C2Nc3cc(O)cc(Br)c3O2)C=C1 138816775 IVFWABSHZFOMIG-UHFFFAOYSA-N 306.115 2.866 30 40 DFEB in-vitro N#Cc1c(OCC(=O)O)nc(-c2ccccc2)c2c1CCCC2 13690749 XYNRUIUMJOJFEC-UHFFFAOYSA-N 308.337 2.962 30 40 DFEB O=C1CSC(=S)N1/N=C/c1ccc(Br)s1 6473161 UCFBZQTWZSWJQK-XCVCLJGOSA-N 321.246 2.705 30 40 DFEB C[C@H]1CCC[C@@H](C)N1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 13130254 AIRAOAWSVDDCEK-HZSPNIEDSA-N 301.390 2.620 30 40 DFEB CC(C)C[C@H](C#N)NC(=O)c1cccc(NC(=O)NC(C)C)c1 69697028 KAGGPYCZEPLZDZ-OAHLLOKOSA-N 316.405 2.885 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(O)cc1 18190382 KAVJRZNIZKEJOB-OAHLLOKOSA-N 310.357 2.642 30 40 DFEB CCN(CC)c1ccc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc1 4688137 UXBVOMXGDVKXEL-UVTDQMKNSA-N 317.414 2.639 30 40 DFEB C[C@H](OC(=O)c1cccs1)C(=O)Nc1ccccc1C#N 7533772 ACQAXJMAOILHFN-JTQLQIEISA-N 300.339 2.804 30 40 DFEB C[C@H]1CN(c2oc(COc3ccccc3)nc2C#N)C[C@@H](C)O1 16810164 IKBQLKKCSNSWFQ-BETUJISGSA-N 313.357 2.739 30 40 DFEB N#Cc1ccc(NCC(=O)Nc2cccc(-n3ccnc3)c2)cc1 69419752 WYLATYCEQPTDCO-UHFFFAOYSA-N 317.352 2.795 30 40 DFEB COc1ccc([C@@H](CO)N(C)Cc2cc(C#N)ccc2F)cc1 71904384 JXUHKTCOQUIOKY-GOSISDBHSA-N 314.360 2.871 30 40 DFEB CC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(F)cc1 66087694 DAYKCJVICNKXFO-CQSZACIVSA-N 304.346 2.675 30 40 DFEB CN(C[C@H]1Cc2ccccc2CO1)C(=O)c1cccc(C#N)c1 225789113 VFRVUDSQUXTBRS-GOSISDBHSA-N 306.365 2.772 30 40 DFEB CC(C)(Oc1ccc(Br)cc1Cl)C(=O)NO 226290845 ZNGOVHMOBAZYEK-UHFFFAOYSA-N 308.559 2.765 30 40 DFEB C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)CCCC#N 195530988 NBZKVDXTUBEMOD-FMKPAKJESA-N 306.431 2.886 30 40 DFEB N#Cc1ccc(OC[C@@H](O)CSc2ccc(O)cc2)cc1 58304641 NYCVOUUZYXERSX-CQSZACIVSA-N 301.367 2.796 30 40 DFEB O=C(/C=C\N[C@H](Cc1ccccc1)C(=O)O)c1ccc(F)cc1 16478678 YMQPPHFURZMQQE-BLIJAFNYSA-N 313.328 2.808 30 40 DFEB N#Cc1cccc(N2CCC[C@@H](COc3nccs3)C2)n1 2298182800 GVZITOOITUGRPZ-GFCCVEGCSA-N 300.387 2.705 30 40 DFEB N#Cc1ccc(NC(=O)NC[C@@H](O)c2ccc(F)cc2F)cc1 32912579 LSSBKWVBJPELSM-OAHLLOKOSA-N 317.295 2.692 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)CCc1ccsc1 7555676 DBFPXDLVKUSWLR-UHFFFAOYSA-N 320.395 2.796 30 40 DFEB Cn1ncc2c1CC/C(=C/c1cnn(Cc3ccccc3)c1)C2=O 47313194 YURUCJXMKJLPRM-SXGWCWSVSA-N 318.380 2.877 30 40 DFEB Cc1ccc(-c2nnn(CCOc3ccc(C#N)cc3)n2)cc1 11204984 RJYHCVRYSHITMY-UHFFFAOYSA-N 305.341 2.599 30 40 DFEB CCn1c(SC[C@H](C#N)CCC#N)nnc1-c1ccncc1 66238968 FKAFKMJLHACXKM-LBPRGKRZSA-N 312.402 2.896 30 40 DFEB CCOC(=O)C[n+]1c(C)n(C)c2cc(Cl)c(Cl)cc21 15961529 QSWDZCIMSDSUIS-UHFFFAOYSA-N 302.181 2.644 30 40 DFEB N#Cc1ccccc1CSc1nnc(CN2CCCC2)o1 9481631 VGBPJVZQAMVRJB-UHFFFAOYSA-N 300.387 2.829 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCC(C(=O)NC2CC2)CC1 69595487 CPHVRONNOBOKQH-UHFFFAOYSA-N 303.793 2.707 30 40 DFEB C/N=C(/NC[C@@H](O)c1ccco1)N[C@H](C)c1ccccc1C 95397085 HGOVUYAKRWRIPM-UKRRQHHQSA-N 301.390 2.548 30 40 DFEB C[C@@H]1CN(Cc2cc(C#N)ccc2F)CCN1c1nccs1 95351837 SRRUUXHGZXUWJY-GFCCVEGCSA-N 316.405 2.865 30 40 DFEB C[C@@H](C#N)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 10886324 NZAQNFUXUKNYOV-NSHDSACASA-N 313.332 2.959 30 40 DFEB N#C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(F)c1 225665573 FHZRYRAFAURVRY-OWCLPIDISA-N 301.342 2.905 30 40 DFEB N#Cc1nccnc1N1CCc2cc(Br)ccc2C1 302709869 KHVNHSPRYWDCHX-UHFFFAOYSA-N 315.174 2.673 30 40 DFEB Cc1c[n+](CC(=O)c2ccccc2)cn1CC(=O)c1ccccc1 1734796 UHCIVPNLKBGXIW-UHFFFAOYSA-N 319.384 2.850 30 40 DFEB CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12 101359486 NZIYZMMELVLAPN-OTRWWLKZSA-N 304.349 2.816 30 40 DFEB COC(=O)c1sc2nc(C)nc(N(C)C[C@H](C)C#N)c2c1C 58247972 ZEFNRLCRIKKVDN-MRVPVSSYSA-N 318.402 2.691 30 40 DFEB N#Cc1ccc(NC(=O)CCC(=O)NCCc2ccccc2)cc1 4616641 KHJYBALTPQFRGM-UHFFFAOYSA-N 321.380 2.636 30 40 DFEB C=CCn1c(CC(=O)Nc2ccc(C)cc2C)n[nH]c1=S 4735931 PDWUQKNMKNNJKS-UHFFFAOYSA-N 302.403 2.925 30 40 DFEB CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O 5782160 BDPCBCSWXVZBQF-NVNXTCNLSA-N 310.309 2.758 30 40 DFEB biogenic N#CC1(NC(=O)Cc2ccc(OCC(F)(F)F)cc2)CCC1 96007526 NRKVFEAWCZKZOW-UHFFFAOYSA-N 312.291 2.733 30 40 DFEB COc1ccc(/C=N/OCC(=O)Nc2ccccc2OC)cc1 7001656 OVLIEBRLGVNFIX-WOJGMQOQSA-N 314.341 2.693 30 40 DFEB N#Cc1c(F)cccc1N1CCCN(CC(F)(F)F)CC1 69515302 DTWSULFTSXRFPM-UHFFFAOYSA-N 301.287 2.772 30 40 DFEB CN(CC(=O)N1CCC[C@H]1C1CCCC1)c1ccc(C#N)cn1 71827074 AJQYPDVDYGUZTI-INIZCTEOSA-N 312.417 2.571 30 40 DFEB CN(CCSc1nc(N)c(C#N)cc1C#N)c1ccccc1 83861054 XRYXHIOVYCWLNO-UHFFFAOYSA-N 309.398 2.636 30 40 DFEB Cc1nnc(N2CCC[C@@H]2c2c(C)nn(C)c2C)c(C#N)c1C 72276539 GIOBOSQXUFGVCX-OAHLLOKOSA-N 310.405 2.657 30 40 DFEB N#C[C@@H]1CCCC[C@@H]1OC(=O)c1cccc(C2OCCO2)c1 95452849 KIDGPYLNTASOTB-GJZGRUSLSA-N 301.342 2.971 30 40 DFEB CCOC(=O)c1cc(NC(=O)[C@H]2C[C@@H]2c2cccc(C#N)c2)c[nH]1 89984835 QUVBXXAJBNVAAJ-CABCVRRESA-N 323.352 2.805 30 40 DFEB COc1cc(/C=N\O)ccc1OCC(=O)Nc1ccccc1F 409375484 LLWLVCGIXWRISL-NVMNQCDNSA-N 318.304 2.660 30 40 DFEB C[C@@H]1C[C@@H](CC/N=C(/O)N2CCC(c3ncc[nH]3)CC2)CCO1 329680018 XQYDWMIPQGOAAC-KGLIPLIRSA-N 320.437 2.708 30 40 DFEB Cc1nn(CC#N)c(=O)n1-c1ccc(Oc2ccccc2)cc1 4088831 FSAQAYGVBYZYMU-UHFFFAOYSA-N 306.325 2.658 30 40 DFEB CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)cc1 14123140 KSXHWBSUPWBAIW-UHFFFAOYSA-N 304.346 2.913 30 40 DFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 409141383 NPGPYJBYLYUXKG-YNKOCGOYSA-N 318.376 2.739 30 40 DFEB C#CCN1CCCC[C@H]1C(=O)N1CC=C(c2cccs2)CC1 72287518 GJMDDDBZRUKGNR-INIZCTEOSA-N 314.454 2.852 30 40 DFEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc3c(c2)OCO3)c1 408589177 DEDAZDSEJKEQTF-LZYBPNLTSA-N 300.270 2.874 30 40 DFEB CCOc1ccc(/C=N\N2C(=O)CSC2=S)cc1OCC 409328390 UENVBXIDDHXTFB-NVNXTCNLSA-N 324.427 2.678 30 40 DFEB COc1ccccc1C[C@H](C)C/C(O)=N/S(=O)(=O)C(C)C 78657829 BRXBEQBCOVBHAY-LBPRGKRZSA-N 313.419 2.959 30 40 DFEB CC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCC[C@@H]2CO)cc1 76069565 MIRHCBMRQIQRIJ-DOMZBBRYSA-N 301.390 2.770 30 40 DFEB Cc1c(C(=O)Nc2ccc(F)c(C#N)c2)cnn1-c1ccccn1 76825610 ZWFHJTFPGRHSDM-UHFFFAOYSA-N 321.315 2.839 30 40 DFEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2[nH]nc(O)c21 12348542 BZKIFHKFWVRJFB-CYBMUJFWSA-N 311.341 2.688 30 40 DFEB N#Cc1ccc(NCCC(=O)NCc2ccncc2)cc1Cl 71894353 BZVNMBUOANVKMC-UHFFFAOYSA-N 314.776 2.725 30 40 DFEB CC(=O)N1CCc2cc(Nc3nnc(C)c(C)c3C#N)ccc21 43533251 ZBNLTFWGFLHXPE-UHFFFAOYSA-N 307.357 2.618 30 40 DFEB CCNC(=O)c1cccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1 97144477 XXRHLORHQPJLRZ-UHFFFAOYSA-N 324.340 2.828 30 40 DFEB C#CCN(Cc1ccc(C)cc1)C(=O)NC[C@@H]1CCCOC1 58203046 FBVLIPVRDJXMHF-KRWDZBQOSA-N 300.402 2.566 30 40 DFEB Cc1noc(C)c1COc1cccc(C(=O)O[C@@H](C)C#N)c1 3360888 JTIHGVGLNTTXCL-JTQLQIEISA-N 300.314 2.939 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1 69843495 GNULRGSPQOELKR-LBPRGKRZSA-N 301.346 2.678 30 40 DFEB COc1ccc(CCC(=O)N(CCC#N)CC(F)(F)F)cc1 72306444 SRDQNJJVZBRJEO-UHFFFAOYSA-N 314.307 2.932 30 40 DFEB C#CCNC(=O)[C@H](C)Sc1ccc(C#N)c(C(F)(F)F)c1 95997456 SOENBUXSOZBABR-VIFPVBQESA-N 312.316 2.807 30 40 DFEB N/C(=N/OCc1csc(Cc2ccccc2)n1)[C@H]1CCOC1 75106474 JJRKPYNCDZHXDN-ZDUSSCGKSA-N 317.414 2.559 30 40 DFEB COc1cc2cc(C#N)c(N3CCO[C@H](C)C3)nc2cc1Cl 41194162 GTPHVSDGOFPOPW-SNVBAGLBSA-N 317.776 2.994 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 225859507 HJTKOTCHEOWRHV-UHFFFAOYSA-N 316.449 2.933 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1cccs1)C2 96056924 QXGOVENYAFVZLT-NVXWUHKLSA-N 321.442 2.962 30 40 DFEB Cc1ccccc1-c1c(S(C)(=O)=O)cnc(S)c1C#N 95097903 JIYPRYWJWJQJAN-UHFFFAOYSA-N 304.396 2.621 30 40 DFEB CS(=O)(=O)/N=C(\O)CCc1nc2cc(Cl)ccc2s1 96404762 SIPZBTXTVWKYJH-UHFFFAOYSA-N 318.807 2.798 30 40 DFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(Cl)c1 253570978 OISCOFOGJPTHLH-NIENAANYSA-N 314.772 2.871 30 40 DFEB N#Cc1ccc(CNC[C@@H](c2ccccc2)N2CCOCC2)cc1 48709363 TZCSGLPDQMTWKN-FQEVSTJZSA-N 321.424 2.721 30 40 DFEB N#Cc1cccnc1OC1CCN(C(=O)[C@H]2CC=CCC2)CC1 96119301 CBJLXYIQIUESFA-AWEZNQCLSA-N 311.385 2.679 30 40 DFEB Cn1ncc2c1CC/C(=C/c1cnn(-c3ccccc3)c1)C2=O 32933453 MHQTYQSSLMCBJS-ZROIWOOFSA-N 304.353 2.818 30 40 DFEB CN(C)C(=O)[C@H]1CCC[C@]12CCN(Cc1cccc(C#N)c1)C2 108531884 MPTBNYPQLYIIPM-IEBWSBKVSA-N 311.429 2.639 30 40 DFEB N#Cc1ccccc1N1CCCN(C(=O)NCc2ccoc2)CC1 44971618 OEHKIMARQSPULK-UHFFFAOYSA-N 324.384 2.573 30 40 DFEB CCN1CC[C@@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@@H]1C 72305959 NVXHJZLUKJMEAM-XJKSGUPXSA-N 300.406 2.895 30 40 DFEB COc1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1 5482810 XWIQFNUNLLCAIM-CYBMUJFWSA-N 324.384 2.694 30 40 DFEB C=CCNC(=O)c1ccc(NCc2cn3c(C)cccc3n2)nc1 75610935 HDBPRAWHSLPLMM-UHFFFAOYSA-N 321.384 2.566 30 40 DFEB N#Cc1ccc(N2CCC[C@@H]2C(=O)NCc2ccco2)c(F)c1 134901082 MWBOGKFNBZPDGP-MRXNPFEDSA-N 313.332 2.576 30 40 DFEB COc1ccc(C(=O)Cn2ccc(C)c(C#N)c2=O)cc1Cl 97094706 NDGAGOJBAKFDMS-UHFFFAOYSA-N 316.744 2.573 30 40 DFEB C=CCOC[C@H]1CN(Cc2ccsc2)Cc2ccnn2C1 96189006 QQLOIQWDAVLFCB-HNNXBMFYSA-N 303.431 2.779 30 40 DFEB O=[N+]([O-])c1ccc(NN=Cc2cccc(O)c2)c([N+](=O)[O-])c1 245267930 NFICGVFXASYDJR-UHFFFAOYSA-N 302.246 2.655 30 40 DFEB COc1ccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)cc1 256049182 YQXLTLPTALDTJV-UHFFFAOYSA-N 319.368 2.784 30 40 DFEB O=C1N/C(=N/c2ccccn2)S[C@@H]1Cc1ccc(F)cc1 11582546 OJOXIPILLXOGHW-GFCCVEGCSA-N 301.346 2.683 30 40 DFEB O=C1CCCC2=C1[C@@H](c1nc3ccccc3[nH]1)c1c(O)n[nH]c1N2 18195529 KYTKCNNUZMAXOM-CYBMUJFWSA-N 321.340 2.556 30 40 DFEB C=CCNC(=O)Nc1cccc(I)c1 40098296 UZIDMDLIOBSLBH-UHFFFAOYSA-N 302.115 2.599 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C)cc1 77950 HVBFDZUGSYNSOT-KRWDZBQOSA-N 322.364 2.875 30 40 DFEB CC(C)[C@@H]1CN(C(=O)NCc2cccc(C#N)c2)CCS1 76084957 HWXFRCBWPMYPNW-HNNXBMFYSA-N 303.431 2.841 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(C)OC2(C)C)cc1 8627862 AMCMYEVYCBIMRD-DTQAZKPQSA-N 310.419 2.607 30 40 DFEB N#CC1(C(=O)N2CCN(Cc3cccs3)CC2)CCCCC1 57384105 APIDXGAHQSQWBL-UHFFFAOYSA-N 317.458 2.866 30 40 DFEB Cc1csc(CNC(=O)N[C@H](C)c2ccc(C#N)cc2)n1 48235279 AYAJDUVOLPPPNZ-LLVKDONJSA-N 300.387 2.884 30 40 DFEB CC(C)CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12 4028490 WETIJPHEISNOPS-CZXYUPSJSA-N 321.461 2.757 30 40 DFEB biogenic C=C(Br)CNC(=O)CCc1c(C)noc1Cl 49450785 HDLKAKINTKTWOV-UHFFFAOYSA-N 307.575 2.594 30 40 DFEB N#CCCSc1nnc(-c2cccnc2)n1Cc1ccco1 14093353 KPIDRDWZVDOGRM-UHFFFAOYSA-N 311.370 2.987 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)[C@H](C)N1CCCCCC1 96427200 IETVSVJQLYNXKJ-HOCLYGCPSA-N 315.417 2.641 30 40 DFEB CSc1nnc(CO/N=C(/N)c2cccc(Cl)c2)s1 95957850 QKVMCZFQFCXNKP-UHFFFAOYSA-N 314.823 2.751 30 40 DFEB Cc1cc(C)c(C#N)c(SC[C@H](O)COCc2ccco2)n1 32751073 OFANNVARSWFRGE-CYBMUJFWSA-N 318.398 2.833 30 40 DFEB Cc1ccnc(NS(=O)(=O)c2cc(Cl)ccc2C#N)c1 78554384 XADILHRQBIHKLQ-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(=O)O)c2)c1O 2756228 XYLLIEVKXRANEK-LZYBPNLTSA-N 316.269 2.758 30 40 DFEB COc1ccc(COc2c(C#N)c(C(F)(F)F)nn2C)cc1 1391308 KNYRTKXVLMCXIR-UHFFFAOYSA-N 311.263 2.898 30 40 DFEB C#CCN1CCC(C(=O)NCc2cc(C)nc3ccccc23)CC1 57170543 BJMRIXLNXUNQSH-UHFFFAOYSA-N 321.424 2.505 30 40 DFEB Cc1ccc(C(=O)O)cc1/N=C\c1ccc(N2CCOCC2)o1 409020333 OBDIBNREMKEYNY-WQRHYEAKSA-N 314.341 2.873 30 40 DFEB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N[C@H](C)CC#N 69563582 GMDYWXJUMFCCKN-ZJUUUORDSA-N 300.280 2.891 30 40 DFEB Cc1cc(C(F)(F)F)nc(N/N=C/c2ccccc2C(=O)O)n1 13643460 HBNXXKVRFVCCRW-CNHKJKLMSA-N 324.262 2.948 30 40 DFEB N#Cc1cccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c1 14179724 DFLDQGLEJXQHOD-GQCTYLIASA-N 304.305 2.785 30 40 DFEB CN(C)c1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1 4235788 AWCABCGTTMBSSF-UHFFFAOYSA-N 306.365 2.805 30 40 DFEB biogenic Cc1cccc2cc(C#N)c(NCCNC(=O)C3CCC3)nc12 35289230 SLSPWCMFAJNCMA-UHFFFAOYSA-N 308.385 2.743 30 40 DFEB Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]2C=O)cc1 252516182 QLRRMMWKULGTIO-GVDBMIGSSA-N 300.379 2.750 30 40 DFEB Cc1ccccc1C(=O)NCC#CCOc1ccc2c(c1)OCO2 90610495 MEXQGQYMEGIFDX-UHFFFAOYSA-N 323.348 2.536 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc2c(c1)C(=O)CCC2 154608244 MNDWULUSWFABFK-UHFFFAOYSA-N 314.385 2.569 30 40 DFEB COc1ccc(OCCSC/C(O)=N/c2nc(C)no2)cc1 50248634 QDKUBRKGPXOXAO-UHFFFAOYSA-N 323.374 2.787 30 40 DFEB C[C@@H]1COC[C@@H](C)N1C1=C(Cl)C(=O)c2ccccc2C1=O 1697062 JGYJREAOLDRIGO-NXEZZACHSA-N 305.761 2.625 30 40 DFEB CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12 101360485 IQRRMJBELVGXQL-PYTWLRIVSA-N 304.349 2.816 30 40 DFEB COC(=O)c1cccc(S(=O)(=O)/N=C(\O)CCC(C)C)c1 58188758 KLPNSMNDECRJNJ-UHFFFAOYSA-N 313.375 2.555 30 40 DFEB O=c1[nH]c(N/N=C/CCc2ccccc2)nnc1-c1ccccc1 4158772 RJNBSWKOCVLYKN-CPNJWEJPSA-N 319.368 2.862 30 40 DFEB CC(=O)Nc1ccccc1OCC(=O)Nc1sccc1C#N 5383188 MGFYLIOJIVGVCU-UHFFFAOYSA-N 315.354 2.596 30 40 DFEB COc1ccc(/C=N/Nc2ccc(O)cc2)c(C(=O)O)c1OC 4807127 AXFQOMBBNVDHMQ-RQZCQDPDSA-N 316.313 2.554 30 40 DFEB Cc1noc(C)c1CN/C(=N/Cc1ccccc1)NC(C)C 71905176 KHTDLRDEPMKCCB-UHFFFAOYSA-N 300.406 2.935 30 40 DFEB CCOCCn1c(C#N)cc(N)c1Oc1ccc(OC)cc1 225884824 ODKOKIZCLKBTSS-UHFFFAOYSA-N 301.346 2.779 30 40 DFEB CNC(=O)c1ccc(CSc2nnc(C)c(C)c2C#N)cc1 96500548 SMZUGUALORXSNI-UHFFFAOYSA-N 312.398 2.617 30 40 DFEB C#CC[C@H](OC(=O)c1cc(S(C)(=O)=O)cs1)C(C)(C)C 97103251 ONALWZHVLGDPTB-LBPRGKRZSA-N 314.428 2.746 30 40 DFEB COc1ccc(S(=O)(=O)OCC(F)(F)F)c2cccnc12 55943118 WMDYNIWOAXKBCT-UHFFFAOYSA-N 321.276 2.511 30 40 DFEB C/C=C(\CC1=C(O)C(=O)c2ccccc2C1=O)C(=O)OCC 16951433 OHPSXRRMWYCTQO-XCVCLJGOSA-N 300.310 2.777 30 40 DFEB CC[C@H](CC#N)NC(=O)Nc1cc(C#N)ccc1OC(F)F 157370452 SIQBKJNJGPQBIM-SNVBAGLBSA-N 308.288 2.973 30 40 DFEB Cc1cc(C(=O)OCC(=O)Nc2sccc2C#N)c(C)o1 3464086 CJCXWHLXMTWCNS-UHFFFAOYSA-N 304.327 2.625 30 40 DFEB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C#N)cc1 192614 URBVNFMOKFGQRA-ONGXEEELSA-N 304.396 2.822 30 40 DFEB N#Cc1ccc(NC(=O)CNc2ccccc2-n2cccn2)cc1 32932729 JPWSVZGFOVZWIH-UHFFFAOYSA-N 317.352 2.795 30 40 DFEB C=CCn1c(N)c(C(=O)OC(C)C)c2nc3ccccc3nc21 535429 ZNDNNMZTZWPOHT-UHFFFAOYSA-N 310.357 2.918 30 40 DFEB N#CCCN(C(=O)CN1CCc2ccccc21)c1ccccc1 12543399 XQEMKWRKJHHVSL-UHFFFAOYSA-N 305.381 2.996 30 40 DFEB N#Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1 58343721 KDPBDSCCFPCSTG-UHFFFAOYSA-N 324.365 2.545 30 40 DFEB N/C(=N\O)C1(NC(=O)OCc2ccccc2)CCCCCC1 22115567 PNMGYTUAGQUZFC-UHFFFAOYSA-N 305.378 2.752 30 40 DFEB Cc1ccccc1-n1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C 48364004 DDTFQFUDZHFYPS-UHFFFAOYSA-N 319.368 2.749 30 40 DFEB CCn1c(C)nnc1Sc1cc(C#N)cc([N+](=O)[O-])c1C 92641778 MFUXWFDXXSCJTI-UHFFFAOYSA-N 303.347 2.846 30 40 DFEB C[C@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cn2)C[C@H](C)O1 71811077 IVOBQHRUGRFXDJ-STQMWFEESA-N 309.373 2.705 30 40 DFEB Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2)cc1 4682083 JZEMHBJLBNCBKO-UHFFFAOYSA-N 318.760 2.891 30 40 DFEB C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)N(C)CCC#N 69700609 NNHVBFXXMNRRCG-SNVBAGLBSA-N 300.280 2.845 30 40 DFEB N#Cc1c(Cn2ccnc2-c2cnccn2)cn2ccccc12 89878882 OZECWVVMJUBVLU-UHFFFAOYSA-N 300.325 2.513 30 40 DFEB C=CCNC(=O)[C@@H](C)Nc1ccc(OCC2CCOCC2)cc1 76859411 AJCGKLLYKFJXME-CQSZACIVSA-N 318.417 2.595 30 40 DFEB CCOC[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)CC 242575059 NQKHZUWNYCLSEY-GVDBMIGSSA-N 321.442 2.696 30 40 DFEB C=C[C@@]12CC(=O)CC[C@@H]1[C@@H](NC)Cc1ccc(OC)c(OC)c12 5732957 TVUQQPFSPXDGRX-ZRGWGRIASA-N 315.413 2.641 30 40 DFEB NC(=S)N/N=C(/c1cc(Cl)ccc1N)c1ccccc1F 5897667 DQOHZFPCBWHMKN-CPNJWEJPSA-N 322.796 2.647 30 40 DFEB C=CCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)SC1=S 8220487 BKPIAHDEHFNEHX-JLHYYAGUSA-N 316.407 2.976 30 40 DFEB CC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 7224544 LXJQVJQYTQUFNL-GFCCVEGCSA-N 322.368 2.956 30 40 DFEB COc1cc(/C=N/N=C2\CCCCCN2)cc(OC)c1OC 3173384 VKMKWDMZWBCLIT-WOJGMQOQSA-N 305.378 2.608 30 40 DFEB O=C[C@]12[C@@H]3[C@H]4[C@H]([C@H]5CC=C[C@@H]53)[C@@]3(F)[C@@H]5[C@H]6[C@H](CC[C@H]6[C@@H]1[C@@H]45)O[C@@H]23 104286836 LKMKWKSTOODVSM-XPPPPLJMSA-N 312.384 2.631 30 40 DFEB COc1cc(/C=C/c2ncc(C(=O)O)s2)ccc1OCC#N 58382306 GWCGCTDVXKIWIR-HWKANZROSA-N 316.338 2.923 30 40 DFEB CCc1nn(-c2cc(Oc3ccccc3F)ncn2)c(N)c1C#N 4667856 KQRWWXHGBNHCOD-UHFFFAOYSA-N 324.319 2.610 30 40 DFEB CC(=O)c1csc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)n1 15201108 NMBQLIANRMHHSA-SNVBAGLBSA-N 315.354 2.623 30 40 DFEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(-n2cncn2)cc1 8445902 KDRVEHMMZJQJFP-UDWIEESQSA-N 321.340 2.802 30 40 DFEB C=CCCCn1nc(C)c(S(=O)(=O)N(CC)C2CC2)c1C 96419524 BJGZKNWCYGIWPG-UHFFFAOYSA-N 311.451 2.639 30 40 DFEB C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N(C)[C@H](C)c1cccnc1 281705711 CYDLZUBMBBWMCZ-KBMXLJTQSA-N 303.406 2.765 30 40 DFEB C=C[C@]12CC(=O)CC[C@@H]1[C@@H](NC)Cc1ccc(OC)c(OC)c12 5732955 TVUQQPFSPXDGRX-VCBZYWHSSA-N 315.413 2.641 30 40 DFEB CC(=O)c1ccc(Oc2ccc(/C(C)=N/N=C(N)N)cc2)cc1 17014777 HXKKCKBFTCMVKP-RGVLZGJSSA-N 310.357 2.679 30 40 DFEB CCn1cc(C(=O)/C=C/c2cccc(OCCC(=O)O)c2)cn1 58229968 XILHVJYCHTWGFR-VOTSOKGWSA-N 314.341 2.653 30 40 DFEB CCc1ccc(/C(O)=N/S(=O)(=O)c2ccc(C(C)=O)cc2)o1 48473117 JKPZROMQSAWJCS-UHFFFAOYSA-N 321.354 2.738 30 40 DFEB COc1cccc2cc(C(=O)Nc3ccccc3C#N)c(=O)oc12 13320102 KVHKGMQSIJORJV-UHFFFAOYSA-N 320.304 2.926 30 40 DFEB CN1CCc2nc(SCC(=O)C(C)(C)C)c(C#N)cc2C1 20528925 HKJRLJDXRJTCFS-UHFFFAOYSA-N 303.431 2.648 30 40 DFEB Cc1cc([N+](=O)[O-])cnc1NCCOc1ccc(CC#N)cc1 79311307 USBPWXUPCRIBPT-UHFFFAOYSA-N 312.329 2.855 30 40 DFEB COCCn1nc(Cc2cccc3ccccc23)c(C#N)c1N 225837997 GGXDIUUCNMYBMB-UHFFFAOYSA-N 306.369 2.727 30 40 DFEB C[C@@H](c1cccc(C#N)c1)N1CCO[C@H](COCC2CC2)C1 225458098 QDEUYYIOKFPOAP-KSSFIOAISA-N 300.402 2.747 30 40 DFEB CN(C)CCCOC1CCN(c2c(F)cc(C#N)cc2F)CC1 96452690 BMPMNEQYQVTSEL-UHFFFAOYSA-N 323.387 2.774 30 40 DFEB CCOC(=O)N[C@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 96412850 NKLYWUGIHCHNLZ-AWEZNQCLSA-N 324.384 2.821 30 40 DFEB C=CCN1C(=O)S/C(=C\c2ccccc2OCC#N)C1=O 6158436 YQJUXGHHGVRKGI-RAXLEYEMSA-N 300.339 2.811 30 40 DFEB N#CCc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1 25865760 KWQXPCNYKKNIBP-LJQANCHMSA-N 322.408 2.551 30 40 DFEB O=C1CCCC2=C1[C@@H](c1cccc(F)c1F)Nc1nonc1N2 20719528 ZODIPVWDHTVCGD-CYBMUJFWSA-N 318.283 2.934 30 40 DFEB C[C@@H](c1ccncc1)N(C)C(=O)NCCOc1ccc(C#N)cc1 78946968 CUTOSIAGPOQWQV-AWEZNQCLSA-N 324.384 2.735 30 40 DFEB CCC(=O)c1ccc(OS(=O)(=O)c2ccccc2C#N)cc1 16093285 GSNJGHBHSNROFB-UHFFFAOYSA-N 315.350 2.919 30 40 DFEB C=CCNC(=O)C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1 408718532 VUOPFOPVQPEEFN-UHFFFAOYSA-N 307.564 2.888 30 40 DFEB N#Cc1ccc(NC[C@H](CO)Cc2ccccn2)cc1Cl 84609881 ZONUBWOGLJCHGV-GFCCVEGCSA-N 301.777 2.870 30 40 DFEB CCOc1c(OC)cc(CNc2ccc(C#N)cn2)cc1OC 64551030 WNFOQSKPSGHJMW-UHFFFAOYSA-N 313.357 2.981 30 40 DFEB N#Cc1cccc(Br)c1I 38690311 CURBUBRIORQIAT-UHFFFAOYSA-N 307.916 2.925 30 40 DFEB N#Cc1ccc(SCC(=O)NCc2cccnc2)c(F)c1 96424942 MIAISFWWUCYZID-UHFFFAOYSA-N 301.346 2.501 30 40 DFEB COc1ccc(CCN(C)[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)cc1OC 257345336 DWESLDMVRSOQTP-SOBSZHTGSA-N 318.417 2.807 30 40 DFEB CCOc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 5126940 ITXOEZRHKCAXCV-UHFFFAOYSA-N 302.355 2.758 30 40 DFEB O=C1CSC(=S)N1/N=C\c1cc(Cl)cc(Cl)c1O 16922702 OQQGCUKLWVHEBC-DXNYSGJVSA-N 321.210 2.893 30 40 DFEB CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(C)s2)cc1 3435147 KTLNHYOBQCXBEZ-XNTDXEJSSA-N 324.427 2.768 30 40 DFEB COc1ccc(-n2ccc(CNc3ncccc3C#N)n2)cc1 57140874 YDDCZCFGQGYOGV-UHFFFAOYSA-N 305.341 2.760 30 40 DFEB N#Cc1ccc(NC[C@@H](O)COc2cccc3ccccc23)nc1 57265187 ZSTTYVZNCLMIJB-MRXNPFEDSA-N 319.364 2.958 30 40 DFEB CC(C)CCC(=O)N1CCN(c2ncc(C#N)cc2Cl)CC1 65531314 FHHOWBIVGLEPDV-UHFFFAOYSA-N 320.824 2.691 30 40 DFEB CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1O 5519589 VJRMRSAZVZDUMA-LICLKQGHSA-N 300.314 2.935 30 40 DFEB C#CCOc1ccc(N(C)C(=O)CCc2cncc(F)c2)cc1 95984515 SBZWDXNBEYLZRE-UHFFFAOYSA-N 312.344 2.828 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)N[C@H]2CCCC[C@H]2C)cc1 408709043 OLERJJQCHKZENB-CJNGLKHVSA-N 316.401 2.885 30 40 DFEB C#CCN1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O 409045419 GPYPVFTZENOUIW-XYOKQWHBSA-N 302.311 2.573 30 40 DFEB CCCCNC(=S)N/N=C(\C)c1cnc2ccccc2n1 16638874 ZDTJITSBCJGPCO-YBFXNURJSA-N 301.419 2.618 30 40 DFEB C=CCCN1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1 1849464796 IGWDSUQHJRATGX-UHFFFAOYSA-N 315.392 2.824 30 40 DFEB CC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C#N)C1 4275211 DSGUGTVSOXYTGO-UHFFFAOYSA-N 305.403 2.509 30 40 DFEB N#Cc1c(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCCC2 100564978 CNOGNNMMBHLQPU-FCIDVOKBSA-N 324.405 2.810 30 40 DFEB CC1(C)Cc2c(sc(NC(=O)C(F)(F)F)c2C#N)CO1 319461 ZPXHXIXHWNGPFE-UHFFFAOYSA-N 304.293 2.972 30 40 DFEB Cc1nnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)s1 2772198 CLEZBWPMNZVOGW-UHFFFAOYSA-N 311.182 2.618 30 40 DFEB C=CCNC(=O)C1(NC(=O)c2ccc(SC)o2)CCCCC1 78996403 NTUTUMZQJDLCLP-UHFFFAOYSA-N 322.430 2.736 30 40 DFEB C=CCN(CC=C)Cc1nc(-c2ccc(OC)c(OC)c2)no1 52868440 GZOFMMGGXUGWTG-UHFFFAOYSA-N 315.373 2.928 30 40 DFEB CC[C@]1(C)Cc2c(sc(NC(=O)CCC(=O)O)c2C#N)CO1 530480 FLHAQYLDRODBIJ-OAHLLOKOSA-N 322.386 2.664 30 40 DFEB CN(C)CCNc1oc(COc2cccc(Cl)c2)nc1C#N 544363 KKMICNLQNWYLJN-UHFFFAOYSA-N 320.780 2.752 30 40 DFEB CC(=O)O/N=C\c1cccn1-c1nccc(-c2cccs2)n1 12338485 GZBLHYXWPULECW-YVLHZVERSA-N 312.354 2.893 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1[N+](=O)[O-] 100844987 QRMNCEZIEKLMPK-OBGWFSINSA-N 323.312 2.785 30 40 DFEB CCCNC(=O)[C@H](C#N)C(=O)c1cccc(Br)c1C 102708167 OWOGPICNZQZAOJ-LLVKDONJSA-N 323.190 2.606 30 40 DFEB CCOC(=O)/C(Cl)=N\Nc1ccccc1Br 100207323 FHCICKRZGKDTLD-NTEUORMPSA-N 305.559 2.976 30 40 DFEB N#CC1(C(N)=O)[C@H](c2ccccc2)CC(=O)C[C@H]1c1ccccc1 51330226 GWLTXSZMSARZEP-ROUUACIJSA-N 318.376 2.912 30 40 DFEB N#CCCCn1c(-c2cccc(Br)c2)noc1=O 58329645 XZHWFCNUXXMVCJ-UHFFFAOYSA-N 308.135 2.570 30 40 DFEB N#CC1(NC(=O)CSc2ccccc2C(=O)O)CCCCC1 12978319 LJNLNEQBUXTUCD-UHFFFAOYSA-N 318.398 2.820 30 40 DFEB C#C[C@@](C)(CC)NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 4770937 JTKLKCJLOPRQRL-ZBFHGGJFSA-N 304.777 2.751 30 40 DFEB N#Cc1c(COC(=O)COc2ccccc2)cn2ccccc12 14858061 DBSUBPABTKGFPM-UHFFFAOYSA-N 306.321 2.933 30 40 DFEB COc1cc(/C=N/Nc2ccc(Cl)nn2)cc(OC)c1OC 6881688 XBLQRIUJYXQJPB-LZYBPNLTSA-N 322.752 2.602 30 40 DFEB Cc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 15497206 GGSSXHKYCMJVIQ-UHFFFAOYSA-N 305.381 2.829 30 40 DFEB N#Cc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1C(F)(F)F 97373469 APOFQKUJAMFMTO-SNVBAGLBSA-N 319.304 2.530 30 40 DFEB CCN(Cc1ccoc1)[C@H]1CCN(c2sccc2C#N)C1=O 95430649 DISJIMHOEFDSDS-AWEZNQCLSA-N 315.398 2.840 30 40 DFEB CN(CC#Cc1ccc(Cl)cc1)Cc1nnc2ccccn12 79442207 GSVKPGAFDQPWRH-UHFFFAOYSA-N 310.788 2.866 30 40 DFEB CN(CC#CCNC(=O)/C=C/c1ccccc1)Cc1ccccc1 75165125 IZQOSXKFBLNBJO-CCEZHUSRSA-N 318.420 2.951 30 40 DFEB C=CCNC(=O)CCc1ncc(-c2ccc(OC)cc2OC)o1 224864975 GKSUHAAOQPSTJY-UHFFFAOYSA-N 316.357 2.594 30 40 DFEB CCc1nnc(S)n1/N=C/c1cccc(Br)c1 5410289 AWCFKKRLSVBFNM-NTUHNPAUSA-N 311.208 2.774 30 40 DFEB CC(C)CNC(=S)N/N=C/C=C\c1ccc(N(C)C)cc1 8615706 RCXQIKIQXKCGLW-KXXVGUNTSA-N 304.463 2.872 30 40 DFEB O=C1C=CC(=O)[C@H]2[C@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 100487368 UTEKTETVPDDQFA-NIUASQORSA-N 311.979 2.989 30 40 DFEB CCc1nn(Cc2cccc(F)c2F)c(=O)c(C#N)c1CC 65567311 WGCQRKGJONJNLK-UHFFFAOYSA-N 303.312 2.566 30 40 DFEB Cc1nn(Cc2cc3ccccc3nc2Cl)c(=O)c(C#N)c1C 7384949 SJAPKWTVEIDMLW-UHFFFAOYSA-N 324.771 2.982 30 40 DFEB Cc1n[nH]c(=S)n(/N=C/c2ccc(Cl)c(Cl)c2)c1=O 8228436 WRTZRXANTLWKQJ-LHHJGKSTSA-N 315.185 2.798 30 40 DFEB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)c2ccccn2)C1 78442058 LRSOLTMDPHFLEE-KGLIPLIRSA-N 313.401 2.543 30 40 DFEB N#CCN(CC#N)C(=O)/C=C/c1cccc(OC2CCCC2)c1 67922879 UBAYRYBRPVPFPD-CMDGGOBGSA-N 309.369 2.897 30 40 DFEB Cc1cc(S(=O)(=O)/N=C(\O)CCc2ccncc2)c(C)o1 97035240 ZKMCNJWBHYELPS-UHFFFAOYSA-N 308.359 2.569 30 40 DFEB Cc1ccc(N2C(=O)N(C[C@H](C#N)CCC#N)C(=O)[C@H]2C)cc1 24087642 VFYIIUVCIWHRNX-KGLIPLIRSA-N 310.357 2.596 30 40 DFEB CN(C)/N=C/c1cc(Br)c(O)c(Br)c1 3226222 PCHOKLAOZYDDGW-LFYBBSHMSA-N 322.000 2.813 30 40 DFEB COCCN(Cc1cccs1)C(=O)c1cccc(C#N)c1 48276932 UTOREKUIUBXHPD-UHFFFAOYSA-N 300.383 2.909 30 40 DFEB COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1[N+](=O)[O-] 408980233 PZCIUYPXIBIVTB-UHFFFAOYSA-N 324.340 2.998 30 40 DFEB CCN(CC#N)C(=O)/C=C/c1ccc(OC(C)C)c(OC)c1 48325513 HQZTWEHKNDGGJW-VQHVLOKHSA-N 302.374 2.868 30 40 DFEB C/C(CCc1ccc2c(c1)OCO2)=N\NC(=S)NC(C)C 13684629 HVRDECFWKJEDCM-GZTJUZNOSA-N 307.419 2.596 30 40 DFEB Cc1cc(NC(=O)[C@H](C)Sc2nc(C)cc(C)c2C#N)on1 14131393 CRBSUADGUQKTLZ-NSHDSACASA-N 316.386 2.986 30 40 DFEB CCN(CC)c1ccc(/C=N/OCC(=O)N2CCCC2)cc1 5656669 GBIWRFFRYJHERR-QGOAFFKASA-N 303.406 2.506 30 40 DFEB N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCC[C@H](O)C1 72018756 HVUANCDFWZCCJV-NSHDSACASA-N 319.311 2.669 30 40 DFEB CC[C@@H]1CC[C@@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 95459147 ZXBRRZGFCMLIDO-UKRRQHHQSA-N 306.431 2.595 30 40 DFEB CC(C)(C)OC(=O)NC[C@@H]1CCCN(CC#N)[C@@H]1C(F)(F)F 521396488 GJIIWTMGBOAQHD-QWRGUYRKSA-N 321.343 2.678 30 40 DFEB COc1ccc(CC(=O)O[C@@H]2CCCC[C@@H]2C#N)cc1OC 78612006 ZNRHOOHULUVJAL-ZIAGYGMSSA-N 303.358 2.872 30 40 DFEB N#Cc1ccnc(NS(=O)(=O)c2ccc3ccccc3c2)c1 195578598 RDKCIKGFGHLNNS-UHFFFAOYSA-N 309.350 2.907 30 40 DFEB N#CC1(CS(=O)(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)CC1 97379592 XSAKPNDKQSSMEJ-UKRRQHHQSA-N 316.426 2.774 30 40 DFEB CNC(=O)C1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1 96443262 VYPYGARDCIIHSH-CYBMUJFWSA-N 309.772 2.502 30 40 DFEB C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1cccc(C#N)c1 62639952 PKYMJRKCZJHNFM-SUMWQHHRSA-N 305.381 2.926 30 40 DFEB N#Cc1ccnc(OC[C@@H]2CCCN(Cc3ccncc3)C2)c1 1776000531 OHCJBGUOURIALL-QGZVFWFLSA-N 308.385 2.639 30 40 DFEB C[C@H](N[C@H]1CCN(C(=O)C2CC2)C[C@@H]1C)c1ccc(C#N)cc1 78896966 IRTYWSFLWHIOIS-DEYYWGMASA-N 311.429 2.856 30 40 DFEB N#C[C@@H](C(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCC1 103502559 NDNCYHJCEOGKFS-LBPRGKRZSA-N 310.275 2.650 30 40 DFEB CN(Cc1ccccc1)C(=O)COC(=O)c1ccccc1CC#N 22714953 RNDOGVAKMXILSU-UHFFFAOYSA-N 322.364 2.568 30 40 DFEB N#Cc1cccnc1NCc1ccnc(OCC(F)(F)F)c1 48354266 HKTVDLOLCQDQBO-UHFFFAOYSA-N 308.263 2.901 30 40 DFEB CCc1nc(CCNC(=O)NCc2ccc(C#N)cc2)cs1 69972649 FYCGBIKYNWLAMV-UHFFFAOYSA-N 314.414 2.619 30 40 DFEB N#Cc1ccc(S(=O)(=O)C[C@@H]2CCCO2)cc1C(F)(F)F 97373468 APOFQKUJAMFMTO-JTQLQIEISA-N 319.304 2.530 30 40 DFEB CC(=O)c1cccc(OCCCC(=O)N(C)C[C@H](C)C#N)c1 69509244 JRPBALAPUPSEFB-CYBMUJFWSA-N 302.374 2.666 30 40 DFEB CC/N=C(/NC[C@@H]1CCO[C@@H]1c1ccccc1)N[C@@H]1C[C@@H]1C 95406383 GEUIBOLVMCDNGJ-QMCVQRASSA-N 301.434 2.728 30 40 DFEB CC(C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409359125 VZYSUHPDXPRAKX-UHFFFAOYSA-N 323.352 2.772 30 40 DFEB N#Cc1ccc([C@@H](O)Cn2ccnc2[C@@H](O)c2ccccc2)cc1 195562202 YWQHYZZVRPUKLU-ROUUACIJSA-N 319.364 2.570 30 40 DFEB C=C[C@@H](C/C(O)=N/S(=O)(=O)N1CCCC1)c1ccccc1 95443160 QETUTRBJKAFRDN-ZDUSSCGKSA-N 308.403 2.643 30 40 DFEB CC1(C)OB(c2cc(C#N)ccc2OC(F)(F)F)OC1(C)C 381085014 UTXUWZFMDPWWTH-UHFFFAOYSA-N 313.084 2.756 30 40 DFEB N#Cc1cccc(COc2cccc(NCC(=O)NC3CC3)c2)c1 55843765 XQPIFPOSEMZSLZ-UHFFFAOYSA-N 321.380 2.828 30 40 DFEB CCOc1ccccc1N/N=C1\C[C@H](C2OCCO2)CCC1=O 18086514 SJZIIDMQNYQQGW-WOVJWYHUSA-N 318.373 2.595 30 40 DFEB C=CCOc1ccccc1C(=O)NC[C@@H](c1ccco1)N(C)C 48094473 MHIOMDPRXBLTFN-HNNXBMFYSA-N 314.385 2.877 30 40 DFEB Cc1noc(C)c1COc1cccc(C(=O)O[C@H](C)C#N)c1 3360890 JTIHGVGLNTTXCL-SNVBAGLBSA-N 300.314 2.939 30 40 DFEB CCCCn1c(SCc2ccc(C#N)cc2F)n[nH]c1=O 11496276 FIXOWOKHHMODHO-UHFFFAOYSA-N 306.366 2.675 30 40 DFEB C#CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 45911199 QAECQPAGTCEESW-UHFFFAOYSA-N 303.715 2.509 30 40 DFEB CC(=O)Nc1ccc(CCNC(=O)C2(C#N)CCCCC2)cc1 69841993 KWKQRGDMKNYVAD-UHFFFAOYSA-N 313.401 2.778 30 40 DFEB Fc1ccccc1/C=N/Nc1nc2ccccc2n2cnnc12 4793413 UYTGNZGUFKSQNC-GIJQJNRQSA-N 306.304 2.863 30 40 DFEB C[C@H](C1CC1)N(CCC#N)S(=O)(=O)c1cccc(F)c1F 69599517 YHGXEHNCACDZTG-SNVBAGLBSA-N 314.357 2.668 30 40 DFEB C=C(C)CN(CC)C(=O)N[C@@H](C)c1ccc(-n2ccnn2)cc1 95975383 NDFPNHNAYDVBFB-AWEZNQCLSA-N 313.405 2.936 30 40 DFEB CCC(CC)CS(=O)(=O)/N=C(\O)Cc1ccc(OC)cc1 79037126 JXJNIBQZRRDUMK-UHFFFAOYSA-N 313.419 2.960 30 40 DFEB Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/C1CCCC1 5386429 RQLUMFWAIDWOGZ-LICLKQGHSA-N 314.345 2.744 30 40 DFEB C[C@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1 3232899 OITRYJCQRBLPCV-ZDUSSCGKSA-N 308.337 2.592 30 40 DFEB C#CCNC(=O)N(C)CC1(C)CCN(Cc2ccccc2)CC1 78550654 XODGMOILKLFDGY-UHFFFAOYSA-N 313.445 2.563 30 40 DFEB C[C@@](C#N)(NC(=O)COc1ccccc1C(F)(F)F)C1CC1 48290148 VGOOXQPCMRNUIB-AWEZNQCLSA-N 312.291 2.893 30 40 DFEB N#CC[C@H]1C[C@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@H]3C3C5[C@@H]([C@H]6O[C@@H]6[C@@H]54)[C@H]1[C@H]32 104293284 MRCSKTQHXVZKJE-FPHPFKSMSA-N 306.409 2.837 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CN[C@H]1CCC[C@@H]1c1ccccc1 97103538 FURCEIDBIVWQCG-AOIWGVFYSA-N 313.445 2.967 30 40 DFEB COc1c2c(cc3c1[C@H](C/C(=N/O)C(C)C)N(C)CC3)OCO2 5726867 BHPDYVGPUBMBRA-CYUIRQCWSA-N 320.389 2.829 30 40 DFEB biogenic C=C(Br)CN1CCC(OC[C@H]2CCCO2)CC1 83689852 SCMKWXXDDFIFQU-CYBMUJFWSA-N 304.228 2.555 30 40 DFEB N#CCCn1ncc2c(NCCCc3ccccc3)ncnc21 97200111 XQEDIOGYZGNTQB-UHFFFAOYSA-N 306.373 2.785 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(F)c1C#N 72275278 ZOHPMECTKYZPEG-LLVKDONJSA-N 309.300 2.975 30 40 DFEB CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1cccc(C#N)c1 89949012 KBOIDTRNFPELAF-FUHWJXTLSA-N 311.429 2.685 30 40 DFEB CC(=O)N1CCC(=NOC(=O)c2cccc3ccccc23)CC1 408606520 IJKRVPPOYWGXQA-UHFFFAOYSA-N 310.353 2.995 30 40 DFEB O=C(O)c1cccc(/N=C/c2ccc(N3CCOCC3)o2)c1 409011714 IENBKTDUIQOMPZ-GZTJUZNOSA-N 300.314 2.565 30 40 DFEB Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(CC#N)cc1 40463199 JVVIWPQLXZCWEA-MRXNPFEDSA-N 321.380 2.851 30 40 DFEB C=CCNc1nc(Nc2ccc(OC)cc2)c2cnn(C)c2n1 21873705 AVICHOHWVUZNML-UHFFFAOYSA-N 310.361 2.713 30 40 DFEB Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/N(C)C 4750945 HJXHZTHNFCFJRD-LICLKQGHSA-N 312.398 2.786 30 40 DFEB O/N=C1C(=N\O)/N(c2ccccc2)C(=S)N/1c1ccccc1 104232254 YSOJOPOHRLMDJD-FEUFJANWSA-N 312.354 2.874 30 40 DFEB Cc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)c(C)c1 25329681 LBZHKJRGPRPERL-KGENOOAVSA-N 308.429 2.850 30 40 DFEB COc1ccccc1/C=C/C=N/n1c(C)cc(C)c(C#N)c1=O 21920337 SJZJSDONHXORSD-UWWCCNHXSA-N 307.353 2.893 30 40 DFEB Cn1cc(/C=C/C(=O)[C@@H](C#N)c2nc3ccccc3s2)cn1 48822621 VIERLNYTLAPYPL-NNNHXZLVSA-N 308.366 2.919 30 40 DFEB COc1cccc(CCNC(=O)NCc2ccc(C#N)cc2)c1 48801882 GTMGVBPSFVXNHB-UHFFFAOYSA-N 309.369 2.609 30 40 DFEB Cn1ncc(Cl)c1C(=O)Nc1sc2c(c1C#N)CCC2 6790344 JNSTUHZGVNBPAY-UHFFFAOYSA-N 306.778 2.748 30 40 DFEB O=C(N[C@@H]1CSC/C1=N\Nc1ccccc1)c1ccccc1 5772796 PHIIMDYTWRIWOQ-OQCHKFKFSA-N 311.410 3.000 30 40 DFEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)N(C(C)C)C(C)C 7858471 QPHIAQVNQJEJRJ-ZDUSSCGKSA-N 304.390 2.980 30 40 DFEB O=S(=O)(CC1CC1)/N=C(O)/C=C/c1ccnc2ccccc12 77957069 DHSKIAVITBOGFW-BQYQJAHWSA-N 316.382 2.944 30 40 DFEB O=C(ON1C(=O)CCC1=O)c1c2ccccc2nc2ccccc12 136044461 SDFRXOICZWDVJJ-UHFFFAOYSA-N 320.304 2.609 30 40 DFEB N#C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 225665284 LWNVZBBTPDYLKE-HRCADAONSA-N 301.342 2.905 30 40 DFEB OC(=Nc1nnc2n1CCCC2)[C@@H]1CCCN1c1ccccc1 330154275 XSIXQLTWTCEDHY-AWEZNQCLSA-N 311.389 2.871 30 40 DFEB CCOc1ccc(-c2nc(Cn3cnc(C#N)c3C#N)co2)cc1 97379975 QPGBYZJCYFXEDG-UHFFFAOYSA-N 319.324 2.728 30 40 DFEB CC/N=C(\NCc1ccon1)NC[C@@H](C)c1ccc(F)c(F)c1 97227628 UNDPETPRLOAUTJ-LLVKDONJSA-N 322.359 2.812 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cc(C)on1)C2 96039697 IHTOIZLPOKFAMJ-DLBZAZTESA-N 306.406 2.557 30 40 DFEB CCCN(CCC)c1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N 256047729 OFEIEJUXLNRYIW-UHFFFAOYSA-N 314.349 2.674 30 40 DFEB CCOC(=O)c1ccc(CC)cc1B1OC(C)(C)C(C)(C)O1 642814665 QALXENSAFBZBKZ-UHFFFAOYSA-N 304.195 2.725 30 40 DFEB Cc1nc2n(n1)[C@H](c1ccccc1F)C1=C(C[C@H](C)CC1=O)N2 14608153 JXLSHZHTNXJRQM-XXFAHNHDSA-N 312.348 2.994 30 40 DFEB C=C(C)COc1cccc(C(=O)Nc2ccccc2C(N)=O)c1 8570618 JDJGYHDAVAPAON-UHFFFAOYSA-N 310.353 2.993 30 40 DFEB COCCN1C(=O)c2ccccc2N[C@H]1c1cccc(C#N)c1 25047894 ZERDNCUKFHARNP-QGZVFWFLSA-N 307.353 2.771 30 40 DFEB N#Cc1ccc(NC[C@@H]2CCN(CCc3cccs3)C2)nc1 65516895 FOJKNQRZGGCJLB-HNNXBMFYSA-N 312.442 2.991 30 40 DFEB Cn1/c(=N/N=C/c2ccc3c(c2)OCO3)sc2ccccc21 4704242 MNCRQXBSQWTJQN-RGJFUNKGSA-N 311.366 2.903 30 40 DFEB CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)NC2(C#N)CC2)c1 80304351 BWFOSBLBPGNKQO-UHFFFAOYSA-N 303.337 2.596 30 40 DFEB COCCNc1ccc(C/N=C(/N)Nc2cccc(C)c2)cc1 72272546 OPBCFJPNHGEIJG-UHFFFAOYSA-N 312.417 2.980 30 40 DFEB CN1C[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 95997038 MFPUIRHQZITFOL-DOTOQJQBSA-N 322.368 2.976 30 40 DFEB N#C[C@H](NC(=O)C1CCN(CC(F)F)CC1)C1CCCCC1 253418617 VWPNTPJZVCFSMU-AWEZNQCLSA-N 313.392 2.552 30 40 DFEB C=CCn1c(S[C@@H](C)c2nnnn2C)nc2ccccc21 188720071 HRENXAXWGRDJEU-JTQLQIEISA-N 300.391 2.599 30 40 DFEB CCc1nccn1[C@H]1CCCN(C(O)=Nc2c(C)noc2C)C1 329565092 HELDUMDJJGJDNU-ZDUSSCGKSA-N 317.393 2.933 30 40 DFEB N#Cc1nn(-c2ccc(F)cc2)nc1N1CCc2ccccc2C1 256048008 QCHSRTDBLSYYJQ-UHFFFAOYSA-N 319.343 2.841 30 40 DFEB C[C@@H]1CC(=O)O[C@]1(N=[N+]=[N-])c1ccc(NN=C(C#N)C#N)cc1 34032110 KWFMPQFMZALWEW-OTYXRUKQSA-N 309.289 2.548 30 40 DFEB in-vitro CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccc(C(C)(C)C)cc1 19087794 FSEVESJWRGNEFF-HNNXBMFYSA-N 312.369 2.792 30 40 DFEB COc1cccc(/C=N/c2cccc(N(C)S(C)(=O)=O)c2)c1 19855741 HDDYVAJLWJGVTF-SFQUDFHCSA-N 318.398 2.842 30 40 DFEB NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 6276590 PZBOHYPPJJWHJW-LZYBPNLTSA-N 316.342 2.707 30 40 DFEB N#Cc1cc2ccccc2nc1N1CCC[C@H](NC(=O)C2CC2)C1 1889108953 RMAJCWANCZCBOX-INIZCTEOSA-N 320.396 2.601 30 40 DFEB N#Cc1ccccc1NC(=O)COc1ccc2ccc(=O)oc2c1 2640059 NWIYPTOYKFUAPO-UHFFFAOYSA-N 320.304 2.682 30 40 DFEB COc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)cc1 3556119 RDTYXBLGBVNZFH-UHFFFAOYSA-N 323.381 2.835 30 40 DFEB COc1cccc(C(=O)[C@@H](C#N)C(=O)Nc2cccc(C)c2)c1 103504015 QWECABGTZVXEGT-MRXNPFEDSA-N 308.337 2.965 30 40 DFEB C#CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 3069950 ZIMFUTNNMSDCJI-UHFFFAOYSA-N 321.163 2.916 30 40 DFEB Cc1nnc(NCc2ccc(N3CCCC3)nc2)c(C#N)c1C 44908366 IDMCYISNOTYJMS-UHFFFAOYSA-N 308.389 2.572 30 40 DFEB CN(Cc1ccc(F)c(F)c1)S(=O)(=O)c1cccc(C#N)c1 12905786 NOAJJPOQYYHKLK-UHFFFAOYSA-N 322.336 2.657 30 40 DFEB O=C1/C(=N/c2ccc3c(c2)OCCO3)c2cccc3c2N1CCC3 4740217 HZLMKBGRMSEFBV-LVZFUZTISA-N 320.348 2.871 30 40 DFEB C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C#N)c1 5869695 JSKNVIJWVJGQQO-NSHDSACASA-N 311.297 2.872 30 40 DFEB CCOc1cccc(/C=N\Nc2ccccc2)c1OCC(=O)O 409216722 KRGWHRRKMDJJJF-WQRHYEAKSA-N 314.341 2.995 30 40 DFEB N#CCCN(CCC(F)(F)F)C(=O)[C@H]1COc2ccccc21 88220009 UKQJISDGJOCBRL-LBPRGKRZSA-N 312.291 2.857 30 40 DFEB N#Cc1cccc(OCCOc2cccc(-n3cncn3)c2)c1 96501089 QMIVEFBMWIJACV-UHFFFAOYSA-N 306.325 2.597 30 40 DFEB COC1(NC(=O)c2cccc(Cl)c2)C(C)=CC(=O)C=C1C 16779549 PXZBRVBWMZJAQC-UHFFFAOYSA-N 305.761 2.888 30 40 DFEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(N)c1 5260657 ANULPZRKRYMDTN-CXUHLZMHSA-N 315.289 2.921 30 40 DFEB N#Cc1cc2sc3nc4ccccc4c(=O)n3c2cc1C#N 4770856 CRLZLTNAHUHKSY-UHFFFAOYSA-N 302.318 2.806 30 40 DFEB COc1ccc(C(=O)N(C)C2(C#N)CCC2)c(Br)c1 96005834 LQVXXRIAZYHQSU-UHFFFAOYSA-N 323.190 2.976 30 40 DFEB N#C[C@]1(NC(=O)c2ccc(-n3cccc3)c(F)c2)CCSC1 69899801 PAVFWOPQMOBVNP-MRXNPFEDSA-N 315.373 2.745 30 40 DFEB CC(=O)NCc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)o1 96425811 NEFAZWMCUYRTMJ-UHFFFAOYSA-N 312.325 2.623 30 40 DFEB C/N=C(/NC)NCc1cc(-c2c(OC)ccc3ccccc23)no1 97232833 FJBISCLZINFKRF-UHFFFAOYSA-N 324.384 2.798 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)Cc1cccs1)C2 96214743 KXKWGMDUMYOMQP-QGZVFWFLSA-N 304.459 2.934 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(C(C)(C)C#N)cc1 154598435 BSIHXJYHDLJKLD-UHFFFAOYSA-N 313.401 2.851 30 40 DFEB O/C(=N\c1nnc(-c2ccc(Cl)cc2)o1)C1=COCCO1 4276162 TYHLMKJJKMXQMX-UHFFFAOYSA-N 307.693 2.866 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1cc(C)c(-c2ccc(F)cc2)s1 100700570 IPERKEWLXOJVMH-GFCCVEGCSA-N 316.357 2.931 30 40 DFEB C=CCCS(=O)(=O)Nc1cccc(-n2nc(C)cc2C)c1 79108023 YQLNKSBUWOXICQ-UHFFFAOYSA-N 305.403 2.807 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](N2CCCC2)C1 44976556 GWBGLURRPFJJNN-OAHLLOKOSA-N 300.362 2.531 30 40 DFEB C=CCSCC(=O)NC[C@@H]1CCCN(Cc2ccccc2)C1 62229941 RFFNCFQCTIUIIY-KRWDZBQOSA-N 318.486 2.934 30 40 DFEB CN(C(=O)c1ccc(C(F)(F)F)nc1)c1ncccc1C#N 96009564 CSWQZCDYHNSMLE-UHFFFAOYSA-N 306.247 2.644 30 40 DFEB N#Cc1nc(NC[C@@H](O)COc2cccc(F)c2)ccc1Cl 95963862 QJWTWZZZMFOXJN-LLVKDONJSA-N 321.739 2.598 30 40 DFEB Cc1ccc(C)c2c1NC(=O)/C2=N\Nc1ccccc1[N+](=O)[O-] 16916688 CTFWXNBDECKEAF-UHFFFAOYSA-N 310.313 2.980 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(C)s2)c1 2630311 FOSTUUCLHLKGDP-OQLLNIDSSA-N 308.428 2.986 30 40 DFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H](O)C[C@@H]2O 4743115 KYGUQDTWUBBBSD-MJVYMRHDSA-N 304.430 2.850 30 40 DFEB biogenic,in-vivo N#Cc1cc(N2CCC[C@H](NC(=O)C3CC3)C2)nc2ccccc12 1889108936 IQHTUYDQXOIVRI-HNNXBMFYSA-N 320.396 2.601 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cnn(C[C@H]2CCCO2)c1 43272486 BHFCDJXYVKXPKB-CQSZACIVSA-N 313.317 2.586 30 40 DFEB N/C(=N/C1CCCCC1)SCc1cc(=O)n2ccccc2n1 29493812 AVAMSXSSAMYIBA-UHFFFAOYSA-N 316.430 2.575 30 40 DFEB C#CC(CC)(CC)NC(=O)[C@H]1[C@@H]2CC[C@@H](C2=C(C)C)[C@@H]1C(=O)O 225787619 ZICYFJFBRYHUNY-VRKREXBASA-N 317.429 2.988 30 40 DFEB CNC(=NC[C@@H]1CCCN(C)[C@H]1c1cccc(Cl)c1)NC 252510413 ZJQXEZPWVXGFFM-ZFWWWQNUSA-N 308.857 2.518 30 40 DFEB COc1ccccc1/C=N/n1c(C)nnc(-c2ccccc2)c1=O 105395 PXHUDEVPQRCJIZ-XDHOZWIPSA-N 320.352 2.505 30 40 DFEB Cc1ccc(S(=O)(=O)/C=C2/COc3ccccc3C2=O)cc1 17104478 ZJSXFBPCSYZLIY-QBFSEMIESA-N 314.362 2.928 30 40 DFEB Cc1cc(C(=O)NC[C@@H](C)C#N)ccc1NC(=O)CC(C)C 76041573 AMNXEHDXEGGINY-LBPRGKRZSA-N 301.390 2.869 30 40 DFEB CCOC(=O)C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F 4389104 FPOOPUALSAFYGU-YVLHZVERSA-N 319.239 2.878 30 40 DFEB CCCC/N=C(/NCCc1ccc(F)cc1)N1CCC(O)CC1 73898836 XGTLTCRLPQZROM-UHFFFAOYSA-N 321.440 2.571 30 40 DFEB Cn1cc([C@@H](NC(=O)c2sccc2C#N)C(C)(C)C)cn1 96446719 LWEUIZKEQHRWNJ-CYBMUJFWSA-N 302.403 2.870 30 40 DFEB CC(C)(C)c1ccc(/C=C2\S/C(=N/CCO)NC2=O)cc1 618254450 ADTRURSJLVWAMT-RAXLEYEMSA-N 304.415 2.536 30 40 DFEB C[C@@](C#N)(NC(=O)CN1CCC[C@@]2(CC=CCC2)C1)C1CC1 71907884 WZXLPWQZTWHDFC-ROUUACIJSA-N 301.434 2.617 30 40 DFEB Cc1ccc(CNC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 2635860 WNPZSRIYVODSFS-UHFFFAOYSA-N 307.353 2.777 30 40 DFEB COC(=O)c1cccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)c1 97145095 XUQLNDVUMCAOEY-UHFFFAOYSA-N 311.297 2.865 30 40 DFEB Cc1ccc(NC(=O)[C@]23C[C@@H]2/C(=N\O)c2ccccc2O3)cc1 101382074 VKCTUZKPBYSTDW-CTAPIGTQSA-N 308.337 2.963 30 40 DFEB in-vitro N#Cc1ccc(CNCc2ccc(N3CCOCC3)cc2)cc1 48367614 SPFBDXVBBVPLDS-UHFFFAOYSA-N 307.397 2.685 30 40 DFEB N#CCCN(Cc1ccco1)S(=O)(=O)CC1CCCCC1 71909447 LLKUOEQDKDVUIX-UHFFFAOYSA-N 310.419 2.905 30 40 DFEB C[C@](C#N)(NC(=O)COc1ccccc1Br)C1CC1 5999975 LSYYLIGQKAUYBT-CQSZACIVSA-N 323.190 2.636 30 40 DFEB N#Cc1cnn(C(=O)C[C@H](c2ccccc2)C(F)(F)F)c1N 69564256 YLJJVMPZRDBRFL-LLVKDONJSA-N 308.263 2.713 30 40 DFEB C[C@H](c1ccccc1)[C@H](CO)NC(=O)Nc1cccc(C#N)c1 69698531 OXABPPRKPBOQEN-DYVFJYSZSA-N 309.369 2.844 30 40 DFEB CCn1cc(S(=O)(=O)/N=C(\O)[C@@H](C)c2ccccc2)nc1C 97098244 NYBBUDRBCAZYAA-NSHDSACASA-N 321.402 2.660 30 40 DFEB C#CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 73640183 DHYSJSPRVLEUNT-UHFFFAOYSA-N 301.254 2.653 30 40 DFEB CCOC(=O)Cc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 226762339 WQUNBZPHPYFVNJ-UHFFFAOYSA-N 308.337 2.865 30 40 DFEB COc1c(C)nc(C2CC2)nc1NCc1ccc(CC#N)cc1 572423911 RGLNUACQTFIBDD-UHFFFAOYSA-N 308.385 3.349 30 40 DFEB N#Cc1csc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCSC2)c1 96460072 QIJZAAWKDMXFSN-QWHCGFSZSA-N 322.455 2.746 30 40 DFEB CNC(=O)[C@H]1CCC[C@@H]1Nc1cc(C#N)ccc1C(F)(F)F 390835357 LSJQKDCXCKWHRU-JQWIXIFHSA-N 311.307 2.904 30 40 DFEB Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)C(C)(C)C#N)C1 71910078 HTBYVEDPBRYERG-CQSZACIVSA-N 303.381 2.769 30 40 DFEB CCOC(=O)N[C@@H]1CCCN(c2c(F)cc(C#N)cc2F)C1 84794382 XAAXQDXFVJEHPZ-LLVKDONJSA-N 309.316 2.551 30 40 DFEB C#CCN1C(=O)S/C(=C\C=C\c2ccc(N(C)C)cc2)C1=O 981388 FGWNHVLONQUFRS-QWZNWYIFSA-N 312.394 2.978 30 40 DFEB C=CCN1CCCC12CCN(C(=O)c1cccc(Cl)n1)CC2 2055822737 YQTXQPYQSRQWOO-UHFFFAOYSA-N 319.836 2.992 30 40 DFEB CN1CCN(Cc2ccc(C(=O)c3ccc(C#N)cc3)cc2)CC1 22027882 GKZGSDNXFXCJTK-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB N/C(=N\OC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1 102441305 KDRVGJUEPSRKHC-RTXFEEFZSA-N 317.345 2.585 30 40 DFEB Cc1c(C(=O)/C=C/c2cnn(C)c2)cnn1-c1ccc(F)cc1 58244896 GBCWPNJIXYLIIU-FPYGCLRLSA-N 310.332 2.949 30 40 DFEB CCOC(=O)c1[nH]c(C)c(C(=O)Oc2ccc(C#N)cc2)c1C 3344028 HWRYVADWSKTMLY-UHFFFAOYSA-N 312.325 2.899 30 40 DFEB CC[C@@H](C)NC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 11765163 TYJJGWCHMDTYMH-ZJUUUORDSA-N 302.765 2.805 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)cc1 3474189 UJASZPCOSMBCIZ-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB CCCC/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2 48535680 GPLVWWGPSHBMHG-UHFFFAOYSA-N 313.375 2.683 30 40 DFEB CC(C)c1n[nH]c(SCC(=O)Nc2sccc2C#N)n1 14016895 KSACFYDSBZJSDX-UHFFFAOYSA-N 307.404 2.592 30 40 DFEB CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1 69454787 FVQDTVZXKREVMH-JXMROGBWSA-N 313.353 2.999 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O 409122821 CCTRRHDQVYKTBG-SDNWHVSQSA-N 315.348 2.505 30 40 DFEB CC/N=C1/S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1CC 408932606 YBHZBQFGCXVHFV-ZSSTZYNTSA-N 318.398 2.770 30 40 DFEB C#CCOC(=O)c1nn(-c2cc(Cl)cc(Cl)c2)nc1C 73635728 CDGOEJVTYIQDQP-UHFFFAOYSA-N 310.140 2.673 30 40 DFEB C=C(Br)CNC(=O)Nc1ccc(OC)cc1OC 49299955 ZDTHVDXYVNLANG-UHFFFAOYSA-N 315.167 2.734 30 40 DFEB C=CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 12348333 PWBRGDNOOQBSIJ-QGZVFWFLSA-N 322.368 2.865 30 40 DFEB CCOc1ccccc1N/N=C1\C[C@@H](C2OCCO2)CCC1=O 17920062 SJZIIDMQNYQQGW-PGSLAOOBSA-N 318.373 2.595 30 40 DFEB C=CCO[C@@H]1CCN(C(=O)C2(F)CC2)[C@H]1Cc1ccccc1 1565550699 DQTMFMOGNLNXQO-JKSUJKDBSA-N 303.377 2.903 30 40 DFEB O=C1N/C(=N\c2ccccn2)S[C@H]1Cc1ccc(F)cc1 1454273 OJOXIPILLXOGHW-LBPRGKRZSA-N 301.346 2.683 30 40 DFEB COc1cc(-c2nnc(S[C@@H](C)C#N)o2)cc(OC)c1OC 5019816 HWXIYJCAJBIHDO-QMMMGPOBSA-N 321.358 2.767 30 40 DFEB CC(C)[C@@H](C)N/C(=N\Cc1ccccc1)NC[C@H]1CCOC1 71804109 FOKXKDIDRACLLO-NVXWUHKLSA-N 303.450 2.803 30 40 DFEB COc1ccccc1[C@@H]1C[C@@H]1NC(=O)NCc1cccc(C#N)c1 69704106 GNLHMVWANGXWTE-IRXDYDNUSA-N 321.380 2.922 30 40 DFEB Cc1cc(-c2ccc(/C=N/NC(N)=S)o2)cc([N+](=O)[O-])c1C 408991507 XXHHNCZNJUKESD-FRKPEAEDSA-N 318.358 2.639 30 40 DFEB C=CCn1c(C)c(/C=C2/C(=O)NC(=O)N=C2O)c2ccccc21 4123370 ZPXNVPZHKOVNMO-UHFFFAOYSA-N 309.325 2.725 30 40 DFEB Cc1csc([C@H](C#N)C(=O)c2ccccc2Cn2cncn2)n1 76089785 AJKGEAUXSJGVLL-CQSZACIVSA-N 323.381 2.581 30 40 DFEB COC[C@H](C)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 78938106 LLFWBIXKMGZACB-QMMMGPOBSA-N 301.268 2.733 30 40 DFEB C(=N/N1CCN(c2ccccn2)CC1)\c1ccc2ncccc2c1 3191138 CJMWSJPBAHVOAD-PXLXIMEGSA-N 317.396 2.786 30 40 DFEB CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 5180224 BABXIGCORGQFLY-DHDCSXOGSA-N 314.293 2.838 30 40 DFEB Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCC#N)Cc1ccccn1 69445427 BZNQYTCFKWZNDP-UHFFFAOYSA-N 324.340 2.854 30 40 DFEB COc1ccc2c(c1)CCCN2CC(=O)Nc1ccccc1C#N 9368693 RKRNKYJWHLVHCG-UHFFFAOYSA-N 321.380 2.958 30 40 DFEB N#CC1(NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)CCC1 95409208 PKZKZIWJLHKYJS-UHFFFAOYSA-N 308.341 2.790 30 40 DFEB N#Cc1csc(CNCCOc2ccc3c(c2)OCO3)c1 89807660 DWUAVHVTPLWKOR-UHFFFAOYSA-N 302.355 2.517 30 40 DFEB N#CCCn1cc(CNc2ncccn2)c(-c2ccccc2)n1 195573316 BYTSWSPLNPODGI-UHFFFAOYSA-N 304.357 2.866 30 40 DFEB O=C(CCc1ccc(C(F)(F)F)cc1)/N=C1/NCCS1 78552932 MSFMVNPBTQWPHA-UHFFFAOYSA-N 302.321 2.857 30 40 DFEB CC(C)(C)OC(=O)N1CC[C@]2(c3cccc([N+](=O)[O-])c3)O[C@@H]2C1 146992111 GKZOGRFVJHSDBV-CZUORRHYSA-N 320.345 2.830 30 40 DFEB C=CCOc1ccc(CN(C)C(=O)c2nccn3ccnc23)cc1 95404062 WXJHGUMKTOGYTO-UHFFFAOYSA-N 322.368 2.566 30 40 DFEB N#Cc1ccccc1CN1CCN(C(=O)c2cccs2)CC1 24671384 LRVLKJSQMQODNI-UHFFFAOYSA-N 311.410 2.578 30 40 DFEB Cc1ccc2nc(C3=C(N)N(c4ccc(F)cc4)CC3=O)[nH]c2c1 5182828 UPSQVRCGTZSHFJ-UHFFFAOYSA-N 322.343 2.727 30 40 DFEB COC(=O)/C(C#N)=N/C=C\C=C1/N(C)c2ccccc2C1(C)C 17862164 HHSCTOKDQDLBBP-CIXNEWKXSA-N 309.369 2.949 30 40 DFEB COc1ccc(-n2c(SCC#N)nnc2-c2ccncc2)cc1 4500830 OMGFDETZQOQIAL-UHFFFAOYSA-N 323.381 2.954 30 40 DFEB CN(C)C(=O)c1cn(CCC#N)nc1-c1cc2ccccc2o1 4510918 AIJJVTSIFFDFJS-UHFFFAOYSA-N 308.341 2.912 30 40 DFEB CC1(C)CC(=O)C(=CNCCCOCc2ccco2)C(=O)C1 101019263 FHLCLJADRLKCEA-UHFFFAOYSA-N 305.374 2.618 30 40 DFEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3[C@H](O)C[C@]21C 4991312 RDUNBMAAHIFRCA-DNDRQTMDSA-N 312.409 2.583 30 40 DFEB CC/N=C1\S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N1CC 12438667 IXXAUMWPRYLRFP-GULLIVQYSA-N 318.398 2.785 30 40 DFEB COC(=O)/C=C/c1ccc(Oc2ncccc2C#N)c(OC)c1 58292044 MARUUZYYKHVXTE-SOFGYWHQSA-N 310.309 2.940 30 40 DFEB CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 29763928 MABXWBSJQBPTMD-XFFZJAGNSA-N 322.213 2.624 30 40 DFEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S 4739350 BSXHJORFDQZIJD-UHFFFAOYSA-N 322.821 2.753 30 40 DFEB N#Cc1cccc(C(=O)OCC(=O)c2cc(F)ccc2F)c1 7395595 SGKMQABANJECGS-UHFFFAOYSA-N 301.248 2.876 30 40 DFEB C=CCn1c(Sc2ccnc(C)n2)nc2ccsc2c1=O 97009674 OPKVHQDGVSXINV-UHFFFAOYSA-N 316.411 2.894 30 40 DFEB CCC[C@H]1CN(C(=O)N[C@H](C)c2cccc(C#N)c2)CCO1 95442741 ABNRJSYAFHZZML-CJNGLKHVSA-N 301.390 2.830 30 40 DFEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc3c(c1)OCO3)OCO2 408976157 PSRMQYLUFSBPCO-OMCISZLKSA-N 314.253 2.803 30 40 DFEB CC[C@@H](C(=O)OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2362804815 NLGBRIHVWZRIBV-CQSZACIVSA-N 304.195 2.652 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C 225858993 NPGMPVBNJITQEF-CQSZACIVSA-N 316.449 2.932 30 40 DFEB CCC[C@@H](C)NC(=O)[C@H]1CCCN(c2cc(C#N)cc(C)n2)C1 587607672 PKRKZFQDCNIEAQ-CJNGLKHVSA-N 314.433 2.783 30 40 DFEB COc1ccccc1[C@H](C#N)NC(=O)CCN(C)c1ccccc1 95398303 UKKNHUCUTGIIMI-KRWDZBQOSA-N 323.396 2.903 30 40 DFEB N#Cc1cc(F)c(C(F)(F)F)cc1N1C[C@@H]2C[C@]2(CO)C1 1548514755 PJVXEPYSLRHUDV-TVQRCGJNSA-N 300.255 2.535 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(OC)c(Cl)c1 154723162 SSZAGFKJCDDTQT-UHFFFAOYSA-N 310.781 2.712 30 40 DFEB Cn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc2ccccc21 7343304 XRQZLTVRORCFIV-CXUHLZMHSA-N 311.301 2.633 30 40 DFEB CN1CCN(Cc2ccccc2C(=O)c2cccc(C#N)c2)CC1 22028140 DFZFKZOWUPHHRW-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB C[C@@H]1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1 71842065 WIVIYJUEPVCYQT-CQSZACIVSA-N 310.401 2.542 30 40 DFEB C/C(=N\Cc1cccnc1)c1c(O)c2ccccc2n(C)c1=O 100362639 ODCJEIGKZZYHCS-UDWIEESQSA-N 307.353 2.648 30 40 DFEB C=CCN(C(=O)Cn1ccc(=O)c2ccccc21)C1CCCC1 71836495 KPIOOWVPWWODQO-UHFFFAOYSA-N 310.397 2.959 30 40 DFEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2ccc(Br)o2)n1 75128394 COSBPYMZXOOUJL-VIFPVBQESA-N 320.146 2.939 30 40 DFEB CCCn1/c(=N/c2cc(C#N)ncn2)n(CC)c2ccccc21 521398678 YTIMFXLGVGHNKF-HEHNFIMWSA-N 306.373 2.767 30 40 DFEB C=CCNC(=O)C1CCN(c2nc3ccccc3n2CC)CC1 72347650 KKLKBBSPUXAEKY-UHFFFAOYSA-N 312.417 2.575 30 40 DFEB Cc1ccc(-c2ocnc2/C(O)=N/S(=O)(=O)CC2CC2)cc1 96442109 KBPWPMRSSHFYPS-UHFFFAOYSA-N 320.370 2.694 30 40 DFEB O=C1N/C(=N/N=C\c2ccco2)S[C@H]1Cc1ccc(F)cc1 4866447 WGLAEYIBRKYEBZ-OLWAXZHHSA-N 317.345 2.583 30 40 DFEB Cc1ccc(NC(=O)NCC(=O)Nc2ccccc2C#N)cc1 12925688 XCUSTTZDLNKDDL-UHFFFAOYSA-N 308.341 2.627 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)[C@H](C)N1CCCCCC1 96427202 IETVSVJQLYNXKJ-GOEBONIOSA-N 315.417 2.641 30 40 DFEB N#CCCN(C(=O)c1cccc(OC(F)F)c1)C1CCOCC1 71889099 LNSRCTUIJRVJOJ-UHFFFAOYSA-N 324.327 2.823 30 40 DFEB CCCOc1ccccc1/C=N/NS(=O)(=O)c1ccccc1 5431880 GZVDRZCANWLNOA-GHRIWEEISA-N 318.398 2.788 30 40 DFEB C=C(Br)Cn1cnc2cc(F)c(F)cc2c1=O 71907986 GPFRGQWTDQCZLV-UHFFFAOYSA-N 301.090 2.583 30 40 DFEB N#C[C@@H](NC(=O)c1ccc2ccc(Cl)cc2n1)[C@H]1CCOC1 84189119 JRHQLQNUSACMDI-XHDPSFHLSA-N 315.760 2.547 30 40 DFEB Cc1nc([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)no1 72231741 QSPLIUYPIJALKX-CYBMUJFWSA-N 302.378 2.558 30 40 DFEB CCN(CC)CC#C[C@@H](C)OC(=O)c1ccc(OC)cc1OC 84771178 WMIBMRGIAWGAGC-CQSZACIVSA-N 319.401 2.594 30 40 DFEB C[C@@H](NC(=O)N(C)CCCn1ccnc1)c1cccc(C#N)c1 89905158 NFCYUBDHEUYKAB-CQSZACIVSA-N 311.389 2.547 30 40 DFEB C#CC(C)(C)OC[C@@H](O)C[N+]1(Cc2ccccc2)CCCC1 226071881 RKVNKEJLUSBFEF-SFHVURJKSA-N 302.438 2.587 30 40 DFEB C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(C)c(C)c1 6301151 BTLKKOWDDQCAPR-COYFKBPASA-N 305.447 2.671 30 40 DFEB CCc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)cc2)cc1 32568423 KAPDXDOLZHZSBB-ATVHPVEESA-N 318.398 2.570 30 40 DFEB C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc([N+](=O)[O-])cc1 358335 UFSUMQWYXIRIBZ-LDADJPATSA-N 310.313 2.517 30 40 DFEB COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c(C)c1 28577638 JSJPPJHRDJVUKW-UHFFFAOYSA-N 302.355 2.676 30 40 DFEB CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 63508387 OEKYOMNSNFVAET-UHFFFAOYSA-N 305.353 2.754 30 40 DFEB CN(C(=O)[C@@H]1CCCN(Cc2ccccc2)C1)C1(C#N)CCC1 58853370 VKJQZZLGMXAHNO-QGZVFWFLSA-N 311.429 2.803 30 40 DFEB CC[C@H](C)NC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 11765187 TYJJGWCHMDTYMH-VHSXEESVSA-N 302.765 2.805 30 40 DFEB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC#N 408545568 ZWZKKHMKMAHCAU-GQCTYLIASA-N 315.285 2.973 30 40 DFEB CCN(C[C@@H](C)C#N)C[C@H](O)c1ccc(Br)cc1 69980092 QOXXMLNTYPTYPT-FZMZJTMJSA-N 311.223 2.964 30 40 DFEB CCCc1nc(N2CCN(CC)CC2)c(C#N)c2c1CCCC2 6662485 WOPPUCGIJXHVRO-UHFFFAOYSA-N 312.461 2.926 30 40 DFEB C=C(Cl)CN1CCC(C(=O)NCc2ccc(OC)cc2)CC1 95406277 IDKDRFDDUHPQFB-UHFFFAOYSA-N 322.836 2.776 30 40 DFEB Cc1nc(C(=O)Nc2cnccc2N2CCCCC2)ccc1C#N 79041046 HRAUJGBFHNUDEN-UHFFFAOYSA-N 321.384 2.899 30 40 DFEB CCOC(=O)[C@@H]1CCCN(c2cc(C(C)=O)ccc2C#N)C1 134858776 CZKZLTAZALAAKL-OAHLLOKOSA-N 300.358 2.540 30 40 DFEB C=CCOc1c(I)cc(F)cc1C(=O)O 225278064 OWWZRKVJSKZNKS-UHFFFAOYSA-N 322.073 2.693 30 40 DFEB Cc1c2c(nc3ccc(C#N)cc13)CC[C@H](CS(C)(=O)=O)C2 584768138 ATDYYPBXJHIDRC-ZDUSSCGKSA-N 314.410 2.564 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(F)cc1 74613 VUIKIJXQHCUFOI-HNNXBMFYSA-N 315.300 2.903 30 40 DFEB N#Cc1c(NC(=O)c2ccn(C(F)F)n2)sc2c1CCC2 2776628 QDHPITATACBGTK-UHFFFAOYSA-N 308.313 2.952 30 40 DFEB N#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCCCC1 103502479 KRCXQZYDKXAVHO-RZIFZGNASA-N 300.333 2.560 30 40 DFEB COCc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 23048078 BIAKTJSOXPFIGU-UHFFFAOYSA-N 324.336 2.500 30 40 DFEB C[C@@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 104002921 IBKDBFFTYVJTSO-AYKIAIHZSA-N 318.413 2.785 30 40 DFEB N#C[C@@H](c1ccccc1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100746602 CHCRRGYGPBNHFZ-ZVZYQTTQSA-N 305.381 2.532 30 40 DFEB CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 106779502 ZZSVVAPLSOEUIW-QZTJIDSGSA-N 311.429 2.842 30 40 DFEB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C#N)cc2)CC1=O 21347434 AAAMIFHLTWHYPA-HNNXBMFYSA-N 319.364 2.858 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)c1ccc(C(=O)OC)cc1 58356159 VUUPNLDVDDISCM-UHFFFAOYSA-N 301.264 2.664 30 40 DFEB CCNC(=S)N/N=C/c1ccc(O[C@@H](C)CC)c(OC)c1 409371655 FUWYGXQEJCRNRU-MUOOZZNISA-N 309.435 2.690 30 40 DFEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1 5029859 STFVWBFLPBXHDD-UHFFFAOYSA-N 320.740 2.962 30 40 DFEB C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C(C(=O)OC)=C1C 14112134 DPEBBGDEOHEWNU-CQSZACIVSA-N 304.321 2.525 30 40 DFEB C=C(C)CN1CCC(NC(=O)Nc2ccc3c(c2)CCO3)CC1 71880036 IQNRSQRFXAJAKW-UHFFFAOYSA-N 315.417 2.784 30 40 DFEB CCCN(CC#N)C(=O)CSCc1cn2cc(C)ccc2n1 69776920 FTVMHLOAGDMUHG-UHFFFAOYSA-N 316.430 2.638 30 40 DFEB Cc1nn(-c2ccccc2)cc1CCCN=C(N(C)C)N(C)C 97001304 XCCCUXMULKWSRL-UHFFFAOYSA-N 313.449 2.593 30 40 DFEB N#CCc1ccc(NC(=O)NCCCCn2ccccc2=O)cc1 79355579 ATGAGLCHWOUJRY-UHFFFAOYSA-N 324.384 2.516 30 40 DFEB C=CCN1CCN(c2oc(-c3ccc(C)cc3)nc2C#N)CC1 72238620 OMWBNAGYCMFWID-UHFFFAOYSA-N 308.385 2.830 30 40 DFEB COc1ccccc1N[C@H]1CCN(c2ccc(C#N)cc2)C1=O 81081972 IKVNKBZNGYPSDL-INIZCTEOSA-N 307.353 2.784 30 40 DFEB COc1cc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc(OC)c1OC 95095961 ABYAUTICXUUGFO-ZANVPECISA-N 322.279 2.731 30 40 DFEB CC(C)N(CC(=O)N(C)CCC#N)Cc1cccc(Cl)c1 47959071 YONFQBWSRZHUKE-UHFFFAOYSA-N 307.825 2.922 30 40 DFEB Cc1nc(N=C2NCN(C3CCCCC3)CN2)nc2ccccc12 19332577 CALOWBDIGAEFOW-UHFFFAOYSA-N 324.432 2.668 30 40 DFEB Cc1ccc(S(=O)(=O)OCCOc2ccc(F)cc2)cc1 163479128 GKLTVTBGVDKJJZ-UHFFFAOYSA-N 310.346 2.918 30 40 DFEB O=C(O)COc1ccc(/C=C2/COc3ccccc3C2=O)cc1 6496339 WKPOAJGVIWCACF-LCYFTJDESA-N 310.305 2.809 30 40 DFEB C=CCN1C(=O)[C@@](O)([C@@H](C)C(=O)c2ccccc2)c2ccccc21 299865 MFFRQEYNZLPXIB-VBKZILBWSA-N 321.376 2.926 30 40 DFEB CCC(=O)OC1=C(Br)C(=O)c2ccccc2C1=O 1717532 ZMHAIYSZGAZQMZ-UHFFFAOYSA-N 309.115 2.625 30 40 DFEB CCN1CCN([C@@H](C)CNc2cc(C#N)c3ccccc3n2)CC1 79016689 NWONEJNWVPWWHR-HNNXBMFYSA-N 323.444 2.544 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)NCCC1=CCCCC1 3374609 GJPUZVOXCXYDJI-UHFFFAOYSA-N 314.385 2.952 30 40 DFEB N#C[C@@H](C(=O)/C=C/c1ccc(Cl)cc1)C(=O)N1CCCC1 103502579 DKWQTKLRMCUKGF-GPAKFWEMSA-N 302.761 2.684 30 40 DFEB N#Cc1ccc(COC(=O)CCc2ccc3c(c2)OCO3)cc1 10740361 YIHQRSKQUPOGBI-UHFFFAOYSA-N 309.321 2.963 30 40 DFEB CCCCCCCNC(=O)c1c(O)[nH]c2ccccc2c1=O 2255681 YBXIUMABIGOYHR-UHFFFAOYSA-N 302.374 2.934 30 40 DFEB CCCCN1C[C@@H](C(=O)Nc2ccc(C#N)c(Cl)c2)CC1=O 8270500 KRTCORKWAODXKB-LBPRGKRZSA-N 319.792 2.799 30 40 DFEB CC[C@H](C)n1ncc(N=C(O)N2CC(/N=C(/O)C3CC3)C2)c1C 329141165 UCDAQFVKPFUROP-JTQLQIEISA-N 319.409 2.759 30 40 DFEB CCN(CC)c1ccc(/C=C2\C(=O)ON=C2C)cc1[N+](=O)[O-] 96193624 OERQIURKKZINNP-WQLSENKSSA-N 303.318 2.757 30 40 DFEB C#CCn1cc(CN(C)C(=O)NC[C@@H](C)c2cccc(C)c2)cn1 96476151 FECAYSOBYLSBPW-MRXNPFEDSA-N 324.428 2.770 30 40 DFEB C=CCN(Cc1ccccc1Cl)[C@]1(C)CCS(=O)(=O)C1 575421188 NLMAABSIXQRAOE-OAHLLOKOSA-N 313.850 2.905 30 40 DFEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN1 952961245 NZDMWZHQENSMKQ-FQEVSTJZSA-N 321.424 2.716 30 40 DFEB CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 13059607 PMSUATMQJUVWJH-AAEUAGOBSA-N 319.430 2.710 30 40 DFEB C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1C2=C(C)C 17054388 ZICYFJFBRYHUNY-XRGAULLZSA-N 317.429 2.988 30 40 DFEB CN1CCN(Cc2ccccc2C(=O)c2ccc(C#N)cc2)CC1 22028144 MVRWHBBQEMSUNV-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB C/N=C1/S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C 1131302 ZFHMIFJLPCVPHQ-CBFHDUEPSA-N 319.405 2.958 30 40 DFEB N#Cc1ccc(Cc2cnc(NC(=O)c3cnccn3)s2)cc1 24986258 OFVXFSKNCCKTRN-UHFFFAOYSA-N 321.365 2.648 30 40 DFEB C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@H]1C[C@H]2CC[C@H]1O2 106911757 RCLUKKPKOGICQB-DJIMGWMZSA-N 316.376 2.538 30 40 DFEB COc1ccc(C(=O)Nc2ccccc2C(=O)OCC#N)cc1 10191319 WRKNUHGZYAKOGH-UHFFFAOYSA-N 310.309 2.628 30 40 DFEB N#Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)c2)c1 44895428 FULISNVFURZZPI-UHFFFAOYSA-N 316.364 2.716 30 40 DFEB N#Cc1cccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)c1 58267698 SCENGQPOMIVCFH-UHFFFAOYSA-N 311.366 2.518 30 40 DFEB C=C(Cl)CS(=O)(=O)Cc1nc(-c2ccc(C)cc2)no1 45341976 LOFPXFAVIQHRGX-UHFFFAOYSA-N 312.778 2.712 30 40 DFEB C[C@@](C#N)(NC(=O)COc1cccc(C(F)(F)F)c1)C1CC1 48343530 MVBYNVMPNMMCRW-AWEZNQCLSA-N 312.291 2.893 30 40 DFEB C[C@@H](CC#N)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 65611961 PWLDGWYJMPQALD-NSHDSACASA-N 309.772 2.539 30 40 DFEB COC[C@@H](NCc1ccc(C#N)cc1Br)C1CC1 97110071 WTXZITOIZGBDEV-CQSZACIVSA-N 309.207 2.835 30 40 DFEB N#Cc1ccc(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)nc1 85492137 CXXFYEKYAVCWMS-MRXNPFEDSA-N 319.364 2.831 30 40 DFEB CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)CCc1cncc(F)c1 96491215 WJPWMBSKSJWYGS-LLVKDONJSA-N 316.398 2.874 30 40 DFEB CC[C@H](Oc1ccccc1Cl)C(=O)NC1(C#N)CCOCC1 95441858 MWQGDDITGJXCDE-ZDUSSCGKSA-N 322.792 2.686 30 40 DFEB CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1F 102798507 FDCNOFSCXCOATP-IDTYTIONSA-N 311.312 2.877 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)c1sccc1OC 79352398 PRDONVBJBKOEBG-LLVKDONJSA-N 302.355 2.760 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1 23125241 SVORSMKNCTZSKV-ZDUSSCGKSA-N 323.327 2.689 30 40 DFEB Cc1cc(NC(=O)c2ccn(-c3ccccc3)n2)n(CCC#N)n1 58226615 CJMVEAKRXMCSJJ-UHFFFAOYSA-N 320.356 2.543 30 40 DFEB N#Cc1cccc(OCC(=O)NCCc2ccc(Cl)cc2)c1 3473098 BXILNKJOACQETE-UHFFFAOYSA-N 314.772 2.949 30 40 DFEB Cc1ccccc1OCCCN1C(=O)/C(=N\O)c2ccccc21 39853895 YGLBVOPQJCBXCJ-ZPHPHTNESA-N 310.353 2.989 30 40 DFEB C=C(Cl)COC(=O)c1ccccc1S(=O)(=O)C(C)C 95949237 DTQSHHMUDPQCCQ-UHFFFAOYSA-N 302.779 2.778 30 40 DFEB C=C(Cl)CS(=O)(=O)N(CCc1cccc(F)c1)C1CC1 95993353 SFZZJBWMXBUFGT-UHFFFAOYSA-N 317.813 2.915 30 40 DFEB N#Cc1ccc(Oc2cccc(-n3cncn3)c2)c([N+](=O)[O-])c1 75142765 PVFRQFCYAUODIE-UHFFFAOYSA-N 307.269 2.839 30 40 DFEB CC(C)(/C(O)=N/S(=O)(=O)c1cccnc1)c1ccc(F)cc1 78410951 FMJJYPJHKQSFOJ-UHFFFAOYSA-N 322.361 2.844 30 40 DFEB Cc1nc2c(c(=O)o1)[C@H](c1ccccc1)C1=C(CCCC1=O)O2 35327037 FGKYJIZSHNMFRZ-CQSZACIVSA-N 309.321 2.875 30 40 DFEB Cc1ccc(C/N=C(\O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 82076654 FVBKDEJOCLCHCX-INIZCTEOSA-N 312.369 2.695 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)c2sccc2C)s1 83150713 VHQPEMXRZVTWQR-UHFFFAOYSA-N 316.429 2.823 30 40 DFEB COC[C@H]1CN(c2cc(C#N)c3ccccc3n2)CC(C)(C)O1 577130693 RCUOSVMOEFRJMD-CQSZACIVSA-N 311.385 2.737 30 40 DFEB CCOC(=O)NCC#CCOc1cccc(C(F)(F)F)c1 85474057 XIOJZXSJUYVKTN-UHFFFAOYSA-N 301.264 2.834 30 40 DFEB CS/N=C(/c1ccc(/C(=N\SC)N(C)C)cc1)N(C)C 17142145 FCQUUPHMDUBVRP-VCFJNTAESA-N 310.492 2.859 30 40 DFEB CCCC/C(CC)=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 4523317 MYOUXXKNMPSOTD-KAMYIIQDSA-N 313.379 2.829 30 40 DFEB CCc1nn(-c2cc(Oc3ccc(C)cc3)ncn2)c(N)c1C#N 384990 SZBRMCMTVRWUHE-UHFFFAOYSA-N 320.356 2.779 30 40 DFEB C=CCn1nnnc1NCc1cc(Cl)c(OC)c(OCC)c1 7601940 FYJAQENPVDAUNE-UHFFFAOYSA-N 323.784 2.532 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1[C@H](O)[C@H]2F 118930623 SWCGYQXTFNYYSV-XCBYOTJYSA-N 320.404 2.574 30 40 DFEB CC1(C)Cc2c(C#N)c(N)n(C[C@@H]3CCCO3)c(=S)c2CO1 9183721 RMJOEXIXFBLHLO-JTQLQIEISA-N 319.430 2.702 30 40 DFEB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccccc2C#N)C1=O 7005773 IQTVBVHAASVACM-IBGZPJMESA-N 319.364 2.916 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1 408904437 JLCDMDRLPUFLGN-VGOFMYFVSA-N 303.230 2.665 30 40 DFEB CN(CCc1cccc(C#N)c1)C(=O)c1ccc2nccnc2c1 1532602556 LFXHYFFSMZVBFG-UHFFFAOYSA-N 316.364 2.816 30 40 DFEB CO[C@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cccnc1 96069927 JUFSQQPYAAVBST-OALUTQOASA-N 307.397 2.785 30 40 DFEB N#Cc1cc(F)ccc1NCc1ccc(Cn2cncn2)cc1 96453313 JRSHMPLXZNFIQN-UHFFFAOYSA-N 307.332 2.949 30 40 DFEB O=S1(=O)CC[C@@H](/N=C/c2ccc(-c3ccc(F)cc3)o2)C1 11914267 OEJMHYUYPFCUSI-LFMVTYOGSA-N 307.346 2.692 30 40 DFEB N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCCCCC2 12363314 QVCOOENEXPULTC-BQYQJAHWSA-N 304.371 2.858 30 40 DFEB CCOC(=O)CC1CCN(Cc2cc(F)ccc2C#N)CC1 158420535 PCBUOOIZTKHTHX-UHFFFAOYSA-N 304.365 2.863 30 40 DFEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NCc2ccco2)n1 5642697 PCPFQNVMNWAMMB-LBPRGKRZSA-N 315.398 2.960 30 40 DFEB COc1ccc(/C(N)=N/OCc2noc(-c3ccccc3)n2)cc1 69773166 QHTCDDVLQSRETF-UHFFFAOYSA-N 324.340 2.582 30 40 DFEB C=CCOC1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(OC)cc2)CC1 83943805 DEEBPIWIFSHHEB-QZTJIDSGSA-N 315.413 2.992 30 40 DFEB CN(C)Cc1cccc(CCNC(=O)c2cccc(CC#N)c2)c1 95394892 WELFKZBVVNWLNI-UHFFFAOYSA-N 321.424 2.787 30 40 DFEB COC(=O)c1csc(NC(=O)c2cccc(C#N)c2)c1C 95463702 PSBXVAYQOLGSRQ-UHFFFAOYSA-N 300.339 2.967 30 40 DFEB C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCC 222979175 GCHBGBVWQMXJSK-AWEZNQCLSA-N 318.417 2.515 30 40 DFEB C[C@@H]1C[C@H]1C(=O)[C@@H](C#N)c1nc(O)c2ccc(Cl)cc2n1 48848780 CCBCTPQZCWLPDL-AVPPRXQKSA-N 301.733 2.821 30 40 DFEB O=C1CCCC2=C1[C@H](c1ncc[nH]1)c1cc3c(cc1N2)OCO3 18196683 KMUJQIHUZUWSOE-OAHLLOKOSA-N 309.325 2.703 30 40 DFEB C=CCN1CCO[C@@H]2CCN(Cc3ccc(F)c(F)c3)CC[C@H]21 2055745916 QADMGZUFWXAEQX-QZTJIDSGSA-N 322.399 2.816 30 40 DFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N[C@@H]2c2cccc(F)c2)cc1 104127578 HXUQXPMWAVGNQW-DPEHCCBOSA-N 311.312 2.843 30 40 DFEB CCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(C#N)cc1 3234695 MZUKLFFIJJKPMH-UHFFFAOYSA-N 322.364 2.764 30 40 DFEB C[C@H](C#N)CN(C)C(=O)c1cnn(-c2ccc(Cl)cc2)c1 58407658 JUFWJVXGMYVINI-LLVKDONJSA-N 302.765 2.757 30 40 DFEB C=CCS[C@]1(Br)NC(C)(C)C[C@@]2(C)OCCN12 19324883 JZPKUOUBECZBQU-VXGBXAGGSA-N 321.284 2.732 30 40 DFEB COCCN(Cc1cccs1)C(=O)c1ccc(C#N)cc1 9389767 QRLIINJLZHJQJO-UHFFFAOYSA-N 300.383 2.909 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 36107824 RBLSIINLCLPCFS-ZSOIEALJSA-N 302.246 2.655 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)C[C@@H](C)c1cccc(F)c1 96408017 CAFYLVRIJCXTNL-LLVKDONJSA-N 316.398 2.862 30 40 DFEB C=CCCS(=O)(=O)N1CCC[C@H]1CC(=O)c1ccccc1 96496163 IWNXGYQIFPZIFC-HNNXBMFYSA-N 307.415 2.630 30 40 DFEB N#Cc1nccnc1N1[C@H]2CC[C@H]1CC(n1cc(Cl)cn1)C2 1888842578 OMJXIHQSIGZNFR-RYUDHWBXSA-N 314.780 2.571 30 40 DFEB C=CCSCC(=O)Nc1ccc(Sc2nncn2C)cc1 58887977 FHUMNCDJNNZXQR-UHFFFAOYSA-N 320.443 2.824 30 40 DFEB N#Cc1ccccc1OCC(=O)NCCc1ccc(Cl)cc1 3445170 UJHBMCARKQPSJU-UHFFFAOYSA-N 314.772 2.949 30 40 DFEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(C)cc2)n1 4305884 DABSVJXZRFVHNR-UHFFFAOYSA-N 300.322 2.617 30 40 DFEB Cc1c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(C#N)n1C 6598383 ABDHCVSZDXIHJS-HWKANZROSA-N 308.337 2.873 30 40 DFEB CCCC/N=C1\NN=C(c2ccc3c(c2)OCCO3)CS1 5890327 XYGXNTDIDPHTNY-UHFFFAOYSA-N 305.403 2.654 30 40 DFEB N#CC1(NC(=O)CN2CCCCCCC2=O)CCCCCC1 95356890 GTYWPIKKHOCVOW-UHFFFAOYSA-N 305.422 2.512 30 40 DFEB N#Cc1ccc(OCCCN2CCC[C@@H](c3ccn[nH]3)C2)cc1 72270699 OONBIZZJKBZBBI-MRXNPFEDSA-N 310.401 2.930 30 40 DFEB COC(=O)c1sc2ccccc2c1Cn1cnc(C#N)c1C#N 195565583 WSACZDVMBHKTNE-UHFFFAOYSA-N 322.349 2.676 30 40 DFEB CC[C@@]12Oc3cc(OC)c(O)c(C)c3[C@@]1(C)C(=O)C(O)=C2C 1772591587 HIKNTYZFJJJXEV-IRXDYDNUSA-N 304.342 2.923 30 40 DFEB Cc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)n1 4596706 ILWZUBYDJORAKV-RQZCQDPDSA-N 303.329 2.656 30 40 DFEB N#CCOc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2)cc1 18895482 ONUPZQUDEHVSIT-UHFFFAOYSA-N 324.308 2.668 30 40 DFEB N#Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)cc1 6111192 GJRDICUBRVSUTB-UHFFFAOYSA-N 307.378 2.867 30 40 DFEB N#C[C@@H]1C(=O)NC(S)=N[C@@H]1c1ccc(Cl)c(Cl)c1 6525264 AJJZEXYYIDQKDR-IMTBSYHQSA-N 300.170 2.590 30 40 DFEB CCOc1c(I)cc(/C=N\O)cc1OC 100250274 ZOFIOUCNSFEQLS-SDQBBNPISA-N 321.114 2.507 30 40 DFEB COc1ccc(-c2nnc(S)n2/N=C/c2ccccn2)cc1 1473622 CNZXRVVPTJGSEG-LICLKQGHSA-N 311.370 2.520 30 40 DFEB Cc1nnc(NC[C@@H](O)c2ccc(Cl)cc2)c(C#N)c1C 29525788 YOHNPBCTXADVSX-CQSZACIVSA-N 302.765 2.764 30 40 DFEB Cc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2C(=O)O)cc1 4475942 XZAZGWLGFKFFQB-HMMYKYKNSA-N 307.309 2.868 30 40 DFEB Cn1cnc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)n1 97084752 PFNQWBCBAJDBFX-UHFFFAOYSA-N 303.325 2.606 30 40 DFEB N#Cc1c(N)sc2c1CCN(c1ncnc3sccc13)C2 14184386 AVPWSYNYFQZCLH-UHFFFAOYSA-N 313.411 2.769 30 40 DFEB CCOC(=O)/C=C/C(=O)Nc1sc2c(c1C#N)CCCC2 4852308 FQLBRDUXVKJPMX-BQYQJAHWSA-N 304.371 2.556 30 40 DFEB C=CCNC(=O)[C@@H](C)OC(=O)Cc1coc2cc(C)c(C)cc12 7299624 HQSVTTYUBZBWCR-CYBMUJFWSA-N 315.369 2.826 30 40 DFEB Cc1cc(C(=O)NCC#N)c2cc(Br)ccc2n1 69521356 PQBPZABHUOKFMX-UHFFFAOYSA-N 304.147 2.559 30 40 DFEB CN(CCCCC#N)C[C@@H](c1cccs1)N1CCOCC1 75603883 SBAPMYXEMPQNAB-HNNXBMFYSA-N 307.463 2.747 30 40 DFEB Cn1cc(C(=O)/C=C/c2ccccc2OC[C@@H]2CCCO2)cn1 83023767 NKDJDNPECXMVIX-FDMDGMSGSA-N 312.369 2.874 30 40 DFEB O=C1CSC(=S)N1/N=C\c1c(O)ccc2ccccc12 16922706 ZCQSSFFALCQPMH-CHHVJCJISA-N 302.380 2.740 30 40 DFEB COCCNC(=S)N/N=C(\C)c1ccc2ccccc2c1 5119920 RCLDYIAOLKXSIB-LDADJPATSA-N 301.415 2.674 30 40 DFEB C=C(Br)CNCc1cc(OC)c(OC)c(OC)c1 78553066 LSFNDHBRBSXGBG-UHFFFAOYSA-N 316.195 2.711 30 40 DFEB Cc1nnc(NCc2ncc(-c3ccccc3)[nH]2)c(C#N)c1C 78732856 DKVANMWWDWAMFM-UHFFFAOYSA-N 304.357 2.967 30 40 DFEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\O)c1ccccc1 4966263 QUGZLHGYJPKPKA-UHFFFAOYSA-N 320.326 2.597 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C/C=C\c2ccccc2)cc1 6009373 KTJCQVMWEPIPJX-KERZFVRCSA-N 300.383 2.973 30 40 DFEB C[C@H](C#N)CN(C)C(=O)c1ccc(COc2ccccc2C#N)o1 58248203 LTTQZNGKGQBIDC-CYBMUJFWSA-N 323.352 2.962 30 40 DFEB C=CCn1c(C)nnc1SCCOc1cccc(C#N)c1 48356410 CNHFKSNWGYCVHY-UHFFFAOYSA-N 300.387 2.815 30 40 DFEB N#Cc1nc(COc2ccccc2Cl)oc1N1CCOCC1 4268507 XBVXWAYZDSAPHN-UHFFFAOYSA-N 319.748 2.615 30 40 DFEB C=CCNC(=O)CSCc1cc(Cl)c2c(c1)OCCO2 65591855 ACHCQPOQQQJMMP-UHFFFAOYSA-N 313.806 2.647 30 40 DFEB CCC[C@H](C#N)NC(=O)c1cccc(Cn2nc(C)cc2C)c1 69517266 CQCQORXNCNUYMJ-QGZVFWFLSA-N 310.401 2.970 30 40 DFEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1 18249565 PFMJVRLAUTUOKZ-INIZCTEOSA-N 324.384 2.945 30 40 DFEB CC1([C@@H]2CCCN(Cc3cc(F)ccc3C#N)C2)OCCO1 97106895 OJSDDZMJUCMCOZ-OAHLLOKOSA-N 304.365 2.672 30 40 DFEB COCCOc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225876089 UGQDRKKPPPEYRK-UHFFFAOYSA-N 305.765 2.669 30 40 DFEB CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(F)cc1 224914098 UHGJOOCXKDFKKF-UHFFFAOYSA-N 304.346 2.717 30 40 DFEB CC1(C)OB(c2ccc(OC[C@H]3CCCCO3)cc2)OC1(C)C 382614255 IPXRPRMFCGDANY-MRXNPFEDSA-N 318.222 2.934 30 40 DFEB N#Cc1nnn(-c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2 62238429 HYUPWICBXSOKFQ-UHFFFAOYSA-N 308.272 2.674 30 40 DFEB CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccco1)O2 103012199 DGFXDEYTTYOKTA-GDJRKYJOSA-N 310.313 2.644 30 40 DFEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)NC(C)C)cc1Br 102700105 WSLZXGZVMOZPGT-LLVKDONJSA-N 323.190 2.605 30 40 DFEB CN(CCC#N)C(=O)CN1CCC(c2cc3ccccc3[nH]2)CC1 58244843 BSGQXINJDVYIGC-UHFFFAOYSA-N 324.428 2.719 30 40 DFEB N#Cc1cccc(CNC(=O)c2ccnc(OCC(F)F)c2)c1 95442278 BWMWPVBRXZENID-UHFFFAOYSA-N 317.295 2.527 30 40 DFEB C#CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1OC 98087046 SATOEKJGERQSHI-UKTHLTGXSA-N 319.407 2.538 30 40 DFEB C=C(Br)CNC(=O)c1c(F)c(F)cc(F)c1F 95963543 LAYQTPSETUHNJM-UHFFFAOYSA-N 312.060 2.881 30 40 DFEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)N[C@@H](C)CC)CC2 96217893 OYBJIVZAONTVKV-WMLDXEAASA-N 307.438 2.528 30 40 DFEB O=C(O)N=C(CCc1ccc([N+](=O)[O-])cc1)N1CC[C@H](S)C1 255003903 FXBWZCNLNFGWLR-LBPRGKRZSA-N 323.374 2.608 30 40 DFEB CCN(Cc1cccs1)c1ncnc2c1cnn2CCC#N 97200172 CCTPKOWAURVWFB-UHFFFAOYSA-N 312.402 2.828 30 40 DFEB CCOC(=O)c1ccc(OCC)c(B2OC(C)(C)C(C)(C)O2)c1 2297736041 QMZYEPSDMWBLPB-UHFFFAOYSA-N 320.194 2.561 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100733689 CVRLXNUIZCVEBS-IIDMSEBBSA-N 312.474 2.857 30 40 DFEB C[C@H](SC1=CC(=O)c2c(Cl)ccc(O)c2C1=O)C(=O)O 1617042 HFVPFHIMWZJVRA-YFKPBYRVSA-N 312.730 2.515 30 40 DFEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cnccn1 527637 QNDRSHREOUFECA-UHFFFAOYSA-N 322.397 2.919 30 40 DFEB N#Cc1cccc(OCC(=O)c2cc3c(cc2F)NC(=O)CC3)c1 42110965 KOQJNUDNMMYKHC-UHFFFAOYSA-N 324.311 2.844 30 40 DFEB C[C@@]1(c2ccsc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 58201709 XFOPEZIVYOYVFL-INIZCTEOSA-N 311.366 2.587 30 40 DFEB Cc1noc(-c2ccccc2C(=O)[C@H](C#N)c2ccccn2)n1 97235993 VDOIYVNZJSWUFJ-CQSZACIVSA-N 304.309 2.930 30 40 DFEB N#CC1(C(=O)N2CCCN(Cc3ccccc3)CC2)CCCC1 29094026 WMDCYBABACDLNL-UHFFFAOYSA-N 311.429 2.805 30 40 DFEB C#CCN1CCC(C(=O)Nc2cccc(Br)c2)CC1 48963101 RFBAHXIYTPMHMI-UHFFFAOYSA-N 321.218 2.733 30 40 DFEB CCCc1cc(NS(=O)(=O)c2ccc(C#N)cc2Cl)n[nH]1 97115106 ZNGCJQFKEMJNLB-UHFFFAOYSA-N 324.793 2.688 30 40 DFEB C[C@@H](C#N)CNC(=O)c1ccsc1NC(=O)c1cccs1 75137683 MUCXGPSUJBGFNQ-VIFPVBQESA-N 319.411 2.951 30 40 DFEB COC(=O)c1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1 409065253 HBWRUIQKJMQGDH-NVMNQCDNSA-N 313.309 2.961 30 40 DFEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OC 408748963 CYSQQWKCLYEGHS-MFOYZWKCSA-N 316.317 2.843 30 40 DFEB N#Cc1nccnc1NC[C@@H](O)c1c(Cl)cccc1Cl 77237419 DIGAMVRJJFNVQB-LLVKDONJSA-N 309.156 2.801 30 40 DFEB C=C(Br)CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 52441379 HVYKRPHAXAIGTP-STQMWFEESA-N 304.228 2.555 30 40 DFEB C#CCOc1ccc(F)cc1NC(=O)Nc1cc(C)nn1C 76069022 WBOUGAVUKWSSAQ-UHFFFAOYSA-N 302.309 2.524 30 40 DFEB C/C(=N\OCc1nncn1C)c1nc2ccccc2n1C(F)F 98053028 HDLJOZAGXVYCJV-AWQFTUOYSA-N 320.303 2.501 30 40 DFEB CC(C)=CC(=O)/C=C(/C)[C@@H]1C[C@@]23CC(=O)O[C@H]2CC[C@@]1(O)C3 1772591079 DUORWLXYJWBWIM-XZGWUUQDSA-N 304.386 2.705 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C/CCc2ccccc2)cc1 13953338 QGXSKASPCGITHZ-GHRIWEEISA-N 302.399 2.892 30 40 DFEB C=C(C)COc1ccccc1CN(C)[C@@]1(C)CCS(=O)(=O)C1 13995742 VRMSJOBEMLOHQI-KRWDZBQOSA-N 323.458 2.651 30 40 DFEB Cc1cc(=O)[nH]c(N/N=C/C=C2\N(C)c3ccccc3C2(C)C)n1 3185793 LTCQTJJPVXPGHQ-SUQUQSPJSA-N 323.400 2.788 30 40 DFEB CC(C)(C)OC(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 238849125 JAWRPUMALRHQIC-HAQNSBGRSA-N 318.377 2.563 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1ccc(F)cc1 2601644 DDNHVDUMBLPXRL-AWEZNQCLSA-N 304.390 2.988 30 40 DFEB C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102422705 LPHFHWNPEPROBF-HXOKRWIQSA-N 314.429 2.712 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccccc2OCC2CC2)nc1 76018783 ZAXPNIJFLSXYHV-UHFFFAOYSA-N 307.353 2.672 30 40 DFEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2[nH]c(=O)[nH]c2c1 47538276 XWCVOFNGEUJYAY-SECBINFHSA-N 323.312 2.809 30 40 DFEB CC/N=C1\S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1CC 102944399 ZHIPAAILYUEISC-GQDMKGGVSA-N 305.359 2.907 30 40 DFEB C[C@@H]1NC(=S)N(c2ccc(Oc3ccc(C#N)cc3)cc2)C1=O 58326653 HQQNIABEBSTCRZ-NSHDSACASA-N 323.377 2.960 30 40 DFEB Cc1ccccc1OCCN1C(=O)/C(=N\O)c2cccc(C)c21 101101751 NWUQXNJCSMCACD-MNDPQUGUSA-N 310.353 2.907 30 40 DFEB Cc1nc([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)no1 72231742 QSPLIUYPIJALKX-ZDUSSCGKSA-N 302.378 2.558 30 40 DFEB N#Cc1ccc(CSc2nnc(N3CCOCC3)s2)cc1 58158486 DNIXGMRZSWCGKB-UHFFFAOYSA-N 318.427 2.539 30 40 DFEB Cc1ccc(Nc2nnc([C@H](C#N)NC(=O)C(C)C)s2)cc1 71195141 TWALYFYQXMVYFU-LBPRGKRZSA-N 315.402 2.927 30 40 DFEB CC12CN3CN(C1)CC(C)(C3)C2/N=C/c1cccc2[nH]ccc12 32071114 CMBYSIBFOSQWLE-ODCIPOBUSA-N 308.429 2.570 30 40 DFEB CCC(CC)[C@@H](O)CNC(=O)C(C)(C)c1cccc(C#N)c1 96475363 WKNBUQHYVAGLRA-INIZCTEOSA-N 302.418 2.749 30 40 DFEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccccn1)CCO2 96051890 AZBZHDOKMMUHOY-FUHWJXTLSA-N 302.418 2.655 30 40 DFEB N#Cc1c(F)cccc1NCCNC(=O)CCc1ccsc1 47332546 YVGRLHURZLMPQM-UHFFFAOYSA-N 317.389 2.920 30 40 DFEB N#Cc1ccc(CN2CCC(OC[C@H]3CCCO3)CC2)cc1 89787647 QOLRIPMXBGGNSS-GOSISDBHSA-N 300.402 2.718 30 40 DFEB CCOc1ccc(Cl)cc1/C=C1/S/C(=N/C(C)=O)NC1=O 15013479 RTQVLGAYWZKXSB-KPKJPENVSA-N 324.789 2.845 30 40 DFEB N/C(=N\C(=O)NC1CCCCC1)Nc1nc2ccccc2o1 4600533 CFIFHLVJXBXAIW-UHFFFAOYSA-N 301.350 2.597 30 40 DFEB COc1cc(/C=N\n2cnnc2)ccc1OCCc1ccccc1 32667576 LQDLHXDOXBIFPN-MTJSOVHGSA-N 322.368 2.790 30 40 DFEB Cn1ccnc1C(=O)[C@@H](C#N)C(=O)c1cc2cc(F)ccc2o1 102317544 BMQQBMNLAZXWGI-NSHDSACASA-N 311.272 2.511 30 40 DFEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)cc(OC)c1OC 4892346 DANCVZABDZEGOM-RQZCQDPDSA-N 316.361 2.565 30 40 DFEB C=C[C@]12CN(C)[C@@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@H]2[C@H]3CO1 100734555 VTLYEMHGPMGUOT-WNDVSUNDSA-N 306.409 2.936 30 40 DFEB N/C(=N/OCC(=O)Nc1ccccc1Cl)c1cccs1 67768893 WMCOODBYVPNYFO-UHFFFAOYSA-N 309.778 2.677 30 40 DFEB C=CCSCC(=O)NCC1CCN(Cc2cccs2)CC1 58331017 AEYGDZOPFAKWMO-UHFFFAOYSA-N 324.515 2.996 30 40 DFEB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C[C@H](C#N)CCC#N)C2=O 12761906 PIBNPNQMBCENBX-IIYDPXPESA-N 316.405 2.567 30 40 DFEB Cc1nc(C2(NC(=O)Nc3cccc(C#N)c3)CCCC2)no1 69655563 QIDJHMIAUOLNEN-UHFFFAOYSA-N 311.345 2.841 30 40 DFEB C#CCn1cc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)cn1 92039375 WRQCGLHZMNJGJU-UHFFFAOYSA-N 323.375 2.678 30 40 DFEB COc1cc(C#N)ccc1OCCN(C)Cc1nc(C)cs1 72293952 CUNISHFXPYIWSQ-UHFFFAOYSA-N 317.414 2.843 30 40 DFEB Cc1cc(OCC(=O)Nc2ccccc2C#N)ccc1[N+](=O)[O-] 20497312 NTOIWTPPJZSJEN-UHFFFAOYSA-N 311.297 2.792 30 40 DFEB C[C@H](NCC1(c2cccs2)CCCC1)C(=O)N(C)CCC#N 79030259 DFYCFVYQCVGRAL-AWEZNQCLSA-N 319.474 2.910 30 40 DFEB CCN(CC)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)o1 39127467 GTEBDXQXRARGNV-YBEGLDIGSA-N 303.322 2.875 30 40 DFEB Cc1cccc(-c2n[nH]c(/N=C(\O)[C@@H]3COc4ccccc43)n2)n1 96436110 HIRHSHVQZCSCHY-GFCCVEGCSA-N 321.340 2.939 30 40 DFEB C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1ccccn1 63399022 STRGLUFLBUVCGM-UHFFFAOYSA-N 306.369 2.851 30 40 DFEB CC(C)CNC(=O)N1CCC(Oc2cccc(C#N)c2)CC1 103847218 PPPGXAXQUYZEAL-UHFFFAOYSA-N 301.390 2.767 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)C3CCC3)CC2)cc1Cl 71894452 QSASIPWZZDSZLD-UHFFFAOYSA-N 303.793 2.660 30 40 DFEB C=CCN/C(S)=C(\C(=O)c1cccs1)[n+]1ccccc1 12566424 FLWGGKIEJWKLON-UHFFFAOYSA-O 303.432 2.750 30 40 DFEB C[C@@]1(c2ccccc2F)NC(=O)N(Cc2ccccc2C#N)C1=O 58202568 NDWAKKWJTYGAOF-SFHVURJKSA-N 323.327 2.665 30 40 DFEB CC/N=C1\S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CC 14011353 PQKGCBWYWSVVFC-TVSYJCFYSA-N 304.371 2.727 30 40 DFEB O=C(/C=N/OCc1ccc(F)cc1)Nc1cccc([N+](=O)[O-])c1 5402320 JISCBEQYIPHIFN-RQZCQDPDSA-N 317.276 2.875 30 40 DFEB O=c1nc(N/N=C/c2ccccc2OCc2ccccc2)cc[nH]1 4935628 MNNOYGBUGLKIIV-UDWIEESQSA-N 320.352 2.795 30 40 DFEB N#Cc1cc2c(nc1SCN1CCCCC1=O)CCCC2 97080541 GOWXLBRVMHZPBE-UHFFFAOYSA-N 301.415 2.894 30 40 DFEB C/N=C(/NCc1cc(C)cc(OC)c1)N1CCC2(CCC2)C1 95975815 VOFLJVLVJKSPKJ-UHFFFAOYSA-N 301.434 2.955 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)[C@@H]1COc2ccccc2C1 69921065 RKQAAYNJEDNMIB-INIZCTEOSA-N 321.380 2.575 30 40 DFEB CC(NCc1nc2ccccc2[nH]1)=C1C(=O)CC(C)(C)CC1=O 100205194 BJWHNFLUHPMQGP-UHFFFAOYSA-N 311.385 2.885 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCC[C@@H](C(F)(F)F)C1 32668185 NWTLPPHVKCEPOC-BZPMIXESSA-N 319.371 2.704 30 40 DFEB N#Cc1ccc(F)c(CN2CCN(c3ccccc3O)CC2)c1 53943878 JINFSOHEDRGFMS-UHFFFAOYSA-N 311.360 2.725 30 40 DFEB CC(C)(C)CC(=O)Nc1ccc(CC(=O)NC2(C#N)CC2)cc1 72295685 YYLGQGUUTQMVKM-UHFFFAOYSA-N 313.401 2.776 30 40 DFEB N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCC(=O)N3)cc1 8036342 KMFDVNAQZYDBJY-UHFFFAOYSA-N 306.321 2.705 30 40 DFEB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CCC#N)C1=O 69153775 ZMYIKQMAIZYEPO-MRXNPFEDSA-N 303.337 2.677 30 40 DFEB C=C(Br)CN1CCC(OC[C@@H]2CCCO2)CC1 83689850 SCMKWXXDDFIFQU-ZDUSSCGKSA-N 304.228 2.555 30 40 DFEB CC(=O)c1ccc(C#N)c(N2CCC[C@H](c3nc(C)no3)C2)c1 95997102 OYRRUCWRMVOSPZ-HNNXBMFYSA-N 310.357 2.836 30 40 DFEB Cc1ccc(/C(N)=N\O[C@@H](C)C(=O)N(C)C2CCCCC2)cc1 50515030 NMEYQPFPVSCNTJ-AWEZNQCLSA-N 317.433 2.812 30 40 DFEB CCCOc1ccc(/C=N/NC(=S)NC)c(OCCC)c1 6431318 NOFXQRQZTSXLRK-GZTJUZNOSA-N 309.435 2.692 30 40 DFEB CC(=O)c1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 6950040 FXDXQTLSCJFLSY-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB COc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1 4358778 NWOLTKWGTQFYGC-VCHYOVAHSA-N 318.340 2.961 30 40 DFEB N#Cc1cccnc1SCCCn1c(=O)[nH]c2ccccc21 30831794 ZXQQXKYPWOXAGL-UHFFFAOYSA-N 310.382 2.779 30 40 DFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@@H](C)C1CC1 40468578 HYFKLBRMPZCKCE-JQWIXIFHSA-N 310.357 2.620 30 40 DFEB N#CCOc1ccc(/C(Cc2ccccc2F)=N\O)c(O)c1 20735451 RACDGDAJLZYGTK-CYVLTUHYSA-N 300.289 2.855 30 40 DFEB N#Cc1cccc(NC(=O)COc2cccc3c2CCC[C@@H]3O)c1 32691477 AKORVFHZXBYCJF-KRWDZBQOSA-N 322.364 2.945 30 40 DFEB CC(=O)Nc1cc(O/N=C(\C)c2ccncc2)cc([N+](=O)[O-])c1 18210177 WDTBTSGVEWBLGI-VCHYOVAHSA-N 314.301 2.751 30 40 DFEB C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@@H](C)C2 9936449 QITDYENVKRWUSX-JTQLQIEISA-N 311.389 2.642 30 40 DFEB N/C(=N\OC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1 105543957 KDRVGJUEPSRKHC-DRZSPHRISA-N 317.345 2.585 30 40 DFEB C=CCn1c(C)cs/c1=N/N=C/c1ccc(OC)c(O)c1 1807289 WRGSPHBWZIPMIM-HXWFAXSVSA-N 303.387 2.693 30 40 DFEB Cc1ccc(Br)cc1C(=O)[C@H](C#N)C(=O)NC(C)C 102708221 XPMLOECADPPSLA-LBPRGKRZSA-N 323.190 2.605 30 40 DFEB COc1cccc([C@@H](C#N)NC(=O)[C@H]2CC=CCC2)c1OC 71847778 RDMYCUMEWMVJPA-GXTWGEPZSA-N 300.358 2.741 30 40 DFEB COc1ccccc1/C=C1\C(=O)ON=C1c1cccc([N+](=O)[O-])c1 17207076 ZOKDGULZBKVCIE-UVTDQMKNSA-N 324.292 2.948 30 40 DFEB CC[C@H](C#N)NC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 97096078 MUVQUSOKGHQVIB-QGZVFWFLSA-N 321.380 2.502 30 40 DFEB C=CCN(Cc1ccccc1F)C(=O)Cc1c(C)n[nH]c1C 97001065 MZDZIYYHFPMEQL-UHFFFAOYSA-N 301.365 2.923 30 40 DFEB N#Cc1cc(NCc2ccc(C(N)=O)o2)ccc1C(F)(F)F 97145002 KBAKQNVGPAVQGB-UHFFFAOYSA-N 309.247 2.881 30 40 DFEB C=CCN1CCC2(CCN(Cc3ccc(F)cc3)CC2)C1=O 96046818 LNVHMFVNGFSHIJ-UHFFFAOYSA-N 302.393 2.826 30 40 DFEB Cc1cc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)ccn1 75610757 CJHAAAMACIZGHC-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1Cl 16448892 ODKMGXPDGQECRS-UHFFFAOYSA-N 319.704 2.726 30 40 DFEB C=CCN1CCO[C@H]2CN(C(=O)[C@H]3CC[C@H](C)CC3)CC[C@H]2C1 1565552725 ULWAALRSUCMNAK-XSLAGTTESA-N 320.477 2.548 30 40 DFEB N#Cc1cc(F)ccc1NS(=O)(=O)c1cccc(F)c1F 97048800 LIYRPCLCDNZOJA-UHFFFAOYSA-N 312.272 2.776 30 40 DFEB CN(C)C(=O)Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 55324521 KDCOFVXVWGWRNH-UHFFFAOYSA-N 322.368 2.833 30 40 DFEB N#Cc1ccc(OCCCS(=O)(=O)c2ccc(F)cc2)cc1 58085324 FKWGGJBVHWCHNU-UHFFFAOYSA-N 319.357 2.940 30 40 DFEB CS[C@@H]1CC[C@H](N(C)CC(=O)Nc2cccc(C#N)c2)C1 110646147 TZZKZPRQFNZLGN-LSDHHAIUSA-N 303.431 2.713 30 40 DFEB N#CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1F 37985400 BMKNDIXWQRIMLR-UHFFFAOYSA-N 304.346 2.540 30 40 DFEB C[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c1nc(O)c2ccc(Cl)cc2n1 48848777 CCBCTPQZCWLPDL-PPKCKEKNSA-N 301.733 2.821 30 40 DFEB Cc1cc(NS(=O)(=O)/C=C/c2ccccc2)n(CCC#N)n1 66247947 BYACKQWICONNBZ-DHZHZOJOSA-N 316.386 2.518 30 40 DFEB CCN(C)c1cc(CNc2ccc([N+](=O)[O-])cc2C#N)ccn1 69653727 ZUZUFKBSDHZWRI-UHFFFAOYSA-N 311.345 2.930 30 40 DFEB CCN(C[C@@H]1CCCO1)C(=O)Nc1cc(C#N)ccc1OC 69879295 UJGBZGACEOZPEZ-ZDUSSCGKSA-N 303.362 2.600 30 40 DFEB COc1ccc(C)cc1CS(=O)(=O)Cc1cccc(C#N)c1 69847373 BBBUIOWQUJPTBT-UHFFFAOYSA-N 315.394 2.990 30 40 DFEB Cc1ccccc1C(=O)O/N=C(\N)Cc1ccc([N+](=O)[O-])cc1 9553580 GGFOPTSWKWWXAQ-UHFFFAOYSA-N 313.313 2.575 30 40 DFEB Cc1cc(N(CC(C)C)S(=O)(=O)c2cccc(C#N)c2)no1 85263340 WWQHSBRDVNPBQO-UHFFFAOYSA-N 319.386 2.706 30 40 DFEB CC(C)c1nc([C@H]2COCCN2Cc2cccc(C#N)c2)no1 95999987 MOUDRHGPVZHHIL-OAHLLOKOSA-N 312.373 2.638 30 40 DFEB C#Cc1cccc(N(Cc2ccco2)C(=O)[C@@H](C)n2cncn2)c1 171939667 AEKGBMUICZMHDE-CQSZACIVSA-N 320.352 2.647 30 40 DFEB C#CCOC(=O)c1ccc(OCc2cccnc2)c(OCC)c1 73089612 DPOFHGOEHKMQIT-UHFFFAOYSA-N 311.337 2.849 30 40 DFEB CCCCCCCNS(=O)(=O)c1ccc(C)c(C(=O)O)c1 226858649 ZDBLWWKZUSRFRC-UHFFFAOYSA-N 313.419 2.942 30 40 DFEB C=CCSc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 223688881 WZYWFPIQTBQKAE-UHFFFAOYSA-N 316.361 2.927 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)CO[C@@H]2CCCC[C@H]2C)n1 230080042 OGWPRBNQEQNGQF-DJSGYFEHSA-N 301.390 2.865 30 40 DFEB CS(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1F 96424788 XZLYHMJJJMVELP-GQCTYLIASA-N 305.330 2.520 30 40 DFEB N#Cc1ccc(OCCSc2nnnn2-c2ccccc2)cc1 11621334 ZWHUSOHHGUOBPJ-UHFFFAOYSA-N 323.381 2.705 30 40 DFEB CCCCN/C(O)=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1 40116183 MTLOEUWXYJAFKF-UHFFFAOYSA-N 324.324 2.698 30 40 DFEB CN(C(=O)c1ccccc1C(=O)OCC#N)C1CCCCC1 32957371 CRZNCQXYKZMABX-UHFFFAOYSA-N 300.358 2.772 30 40 DFEB C=CCCO[C@@H](C)C(=O)N1CCCC[C@H]1Cn1cc(C)cn1 71866083 SZPCFNQVLCUUHQ-HOTGVXAUSA-N 305.422 2.554 30 40 DFEB N#Cc1nc(-c2cccnc2)oc1NCc1ccc2c(c1)OCO2 35672262 LLZHDBKVBHHFMX-UHFFFAOYSA-N 320.308 2.949 30 40 DFEB C#Cc1cccc(N(CC)C(=O)CCNC(=O)C(C)(C)C)c1 69454883 FPBNKSULAXXSSK-UHFFFAOYSA-N 300.402 2.573 30 40 DFEB Cc1cc(C(=O)Nc2ccn(CCC#N)n2)nn1-c1ccccc1 71910458 ZXMNDBBTWMSVDA-UHFFFAOYSA-N 320.356 2.543 30 40 DFEB CCOc1ccc2c(c1)C[C@H](C(=O)[C@H](C#N)c1ccccn1)CO2 72270444 NQZMUWWUHDNKPP-GOEBONIOSA-N 322.364 2.908 30 40 DFEB CCOC(=O)CCC#CCN1CCCC[C@@H]1c1cccnc1 55243845 BIBIFLHHXCYPJK-QGZVFWFLSA-N 300.402 2.955 30 40 DFEB biogenic Cc1cc(/C=N\NC(N)=S)c(C)n1-c1ccccc1Cl 34713740 QQIPOZQLBGOFBW-IUXPMGMMSA-N 306.822 2.915 30 40 DFEB CCCn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870105 OYVGIXQYFXGGEE-UHFFFAOYSA-N 309.417 2.679 30 40 DFEB C=C(C)CN(CC)C(=O)COc1cccnc1Br 96447914 HUJIOUVTUOCHJY-UHFFFAOYSA-N 313.195 2.648 30 40 DFEB CN(CCOc1cccc(C#N)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 96419617 PANLMTNGAHZJGA-ZACQAIPSSA-N 300.402 2.682 30 40 DFEB N#Cc1ccsc1NC(=O)CN1CCC[C@@H](C(F)(F)F)C1 57347772 RKOUCHSWQZNZPQ-SNVBAGLBSA-N 317.336 2.833 30 40 DFEB Cc1ccnc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1 78554387 VPWAZOPWCAVTTB-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB Cc1nc2n(n1)[C@@H](c1ccccc1F)C1=C(C[C@H](C)CC1=O)N2 14608155 JXLSHZHTNXJRQM-FVMDXXJSSA-N 312.348 2.994 30 40 DFEB N#Cc1ccnc(OC[C@H]2CCCN(C[C@H]3CCCCO3)C2)c1 1888834679 DEJMIRTTXHMIOM-DLBZAZTESA-N 315.417 2.613 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCC(C)CC2)n1 422660 KWGZKUOTDHAODR-UHFFFAOYSA-N 303.431 2.921 30 40 DFEB Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(OCC#N)c1 40542412 KHVBGJCZCYAECS-UHFFFAOYSA-N 312.373 2.511 30 40 DFEB N#CCSc1nnc2c3c4c(sc3ncn12)CCCC4 4130291 DPYWISHSKGHAQF-UHFFFAOYSA-N 301.400 2.833 30 40 DFEB Cn1c(N/N=C/c2ccccc2OCC#N)nc2ccccc21 52412198 LQGQNJSSTCKCED-XDHOZWIPSA-N 305.341 2.922 30 40 DFEB Cc1nn2c(C(F)(F)F)c(C#N)cnc2c1Br 1403918 OFONFBJCYUTHLH-UHFFFAOYSA-N 305.057 2.691 30 40 DFEB C=CCn1ncc(CN2[C@@H]3CC[C@@H]2c2cnc(C)nc2C3)c1C 100189440 YIIJDCIJXMABSQ-CRAIPNDOSA-N 309.417 2.738 30 40 DFEB NC(=O)Cn1cc(/C=N\c2ccc3c(c2)OCO3)c2ccccc21 409385441 LWHXMXYQPJQUDC-ZBKNUEDVSA-N 321.336 2.606 30 40 DFEB Cc1cc(C)nc(SCC(=O)OCc2ccc(C#N)cc2)n1 7784836 TYRUHNSXCTWZNX-UHFFFAOYSA-N 313.382 2.801 30 40 DFEB N#Cc1ccncc1N1CCC(NC(=O)C2CCCCC2)CC1 89884874 JBIRTTRUWSKXHJ-UHFFFAOYSA-N 312.417 2.619 30 40 DFEB C=CCN(C[C@H](C)c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 195572857 CZCIUBSUYICZBK-XJKSGUPXSA-N 311.422 2.604 30 40 DFEB COC(=O)[C@H](c1cccc(C#N)c1)N1C[C@H](C)S[C@@H](C)C1 83213879 DOEUMPVGHDAKIG-HUBLWGQQSA-N 304.415 2.598 30 40 DFEB C=C(C)CNC(=S)N1CCC(C(=O)N2CCCCCC2)CC1 84670823 OQTPNMCXYZNNPC-UHFFFAOYSA-N 323.506 2.552 30 40 DFEB Cc1ccc(OCCOc2ccccc2/C=N/n2cnnc2)cc1 6213459 LHPOHSKEZPAMRW-CIAFOILYSA-N 322.368 2.927 30 40 DFEB COc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC(F)(F)F)c1 382768673 BSVXLZKNSBJEEH-UHFFFAOYSA-N 318.100 2.893 30 40 DFEB in-vitro CN(Cc1ccsc1)S(=O)(=O)Cc1ccc(C#N)cc1 12807873 HCOGWEIMVHMYAO-UHFFFAOYSA-N 306.412 2.582 30 40 DFEB CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O 100044444 PCNAKWUTWPAVMZ-UHFFFAOYSA-N 315.410 2.905 30 40 DFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N[C@@H]2c2ccccc2F)cc1 102595519 JVXVGBYQSJIHGS-DPEHCCBOSA-N 311.312 2.843 30 40 DFEB CCCCCNC(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 78813169 ONNBOMNQOJVLGI-KRWDZBQOSA-N 314.433 2.596 30 40 DFEB CN(C)C(=S)SCC(=O)Nc1cc(Cl)ccc1C#N 3371603 YDWJXYHDMPMFEJ-UHFFFAOYSA-N 313.835 2.730 30 40 DFEB CCN1C[C@H](C#N)C(=O)c2cc(F)c(C3CCN(C)CC3)cc21 67341195 RHSCWHNKZZRHGA-ZDUSSCGKSA-N 315.392 2.797 30 40 DFEB C=C(C)CN1CCC(NC(=O)N(C)[C@@H](C)c2ccccn2)CC1 71879945 HBNFSFMDAIYTBT-HNNXBMFYSA-N 316.449 2.825 30 40 DFEB N#Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 4498337 FPTIQKWYQQLXET-CXUHLZMHSA-N 321.311 2.790 30 40 DFEB CC(=O)CSc1nc(O)c(C#N)c(CCc2ccccc2)n1 15989614 VUVCIPIWBOWFSQ-UHFFFAOYSA-N 313.382 2.520 30 40 DFEB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C#N)cc1 7643953 PRWAXWWYHHRAFX-UHFFFAOYSA-N 307.353 2.950 30 40 DFEB N#CCCNC(=O)CSc1nccn1-c1ccc(Cl)cc1 16116582 FGMJFLJTXATYNW-UHFFFAOYSA-N 320.805 2.648 30 40 DFEB C=CCCS(=O)(=O)Nc1ccc(C(=O)N[C@@H](C)CC)cc1C 95428136 HQOLJMYELWNYPB-ZDUSSCGKSA-N 324.446 2.841 30 40 DFEB Cc1c(CN[C@H](C)C[C@H](O)c2ccc(F)cc2)cc(C#N)n1C 95448894 JTNXHTWHGABWDX-XIKOKIGWSA-N 315.392 2.946 30 40 DFEB O/C(=N/[C@@H]1CCCOCC1)Nc1nccn1-c1ccccc1 328728669 DYWFJUHQBPANJH-CYBMUJFWSA-N 300.362 2.767 30 40 DFEB C=CCN1CC[C@@]2(CCCN(Cc3ccc(OC)cc3)C2)C1=O 96224165 OXFZKFFVCCXFGC-LJQANCHMSA-N 314.429 2.696 30 40 DFEB CCOc1ccc(-n2nc(C#N)c(N3CCC(C)CC3)n2)cc1 256045867 BKEJMXOYPTUBDW-UHFFFAOYSA-N 311.389 2.774 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 19372213 IFTHHVIKAXMTQT-XMHGGMMESA-N 324.384 2.747 30 40 DFEB CCOC(=O)c1sc(NC(=O)c2ccc(C#N)cc2)nc1C 193682 HSVHKXNYCHBYRI-UHFFFAOYSA-N 315.354 2.752 30 40 DFEB Cc1nc2ccc(NCC(=O)N[C@@](C)(C#N)C3CC3)cc2s1 40461012 FIYILMNBZDIAFF-INIZCTEOSA-N 314.414 2.825 30 40 DFEB Cn1c(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc2ccccc21 52412216 PWTCBSZSLMKTBV-CXUHLZMHSA-N 311.301 2.633 30 40 DFEB C[C@H]1CN(c2ccc(CNc3ccc(C#N)cn3)cn2)C[C@H](C)O1 48356401 AMBJQJHRKYTADH-KBPBESRZSA-N 323.400 2.574 30 40 DFEB N#Cc1cccc(OCCn2ncc(Cl)c(Cl)c2=O)c1 48584048 HZGTXARQZUEIPG-UHFFFAOYSA-N 310.140 2.501 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCSc2ccccc21 6982822 MBBQQCJVHUEXGZ-MRXNPFEDSA-N 303.431 2.653 30 40 DFEB Cc1nc(SCC(=O)NCCC#N)n(C2CCCC2)c1C 7140278 CWRLKUKOMMONAR-UHFFFAOYSA-N 306.435 2.737 30 40 DFEB C#CCN1CCC(C(=O)NC[C@@H](C)Sc2ccccc2)CC1 81106962 HCTKUGZSVLDJET-OAHLLOKOSA-N 316.470 2.629 30 40 DFEB CC(=O)c1ccc(N(CCC#N)C[C@H]2CCOC2)c([N+](=O)[O-])c1 95974218 QHCQEPBJIGSMSB-CYBMUJFWSA-N 317.345 2.554 30 40 DFEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)c1cccc(Cl)c1 23105923 ZQHHUTUHCOVYKC-QMMMGPOBSA-N 318.789 2.947 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N 69876654 OMLISGIDWGZQTD-QZTJIDSGSA-N 315.392 2.673 30 40 DFEB CCN(Cc1cccs1)S(=O)(=O)c1ccc(C#N)cc1 22276761 MOFYTDDWIRTKRP-UHFFFAOYSA-N 306.412 2.831 30 40 DFEB C[C@@H](CCOc1ccccc1)C(=O)N[C@]1(C#N)CCSC1 73060587 QWWIPZMNYIOTKW-BBRMVZONSA-N 304.415 2.607 30 40 DFEB N#Cc1ccc(N2CCN(c3nc4ccccc4s3)CC2)nc1 44975550 AAQRVAOKVBLPHD-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCCC3)C(=O)O[C@@H]1C2 4084434 JQYDLNMBBDOHSZ-INRFCZIPSA-N 319.445 2.609 30 40 DFEB biogenic N#Cc1cnc2cc(-c3cccc(Br)c3)nn2c1N 408927723 XIDUIZIDSFPCSX-UHFFFAOYSA-N 314.146 2.613 30 40 DFEB CC(=O)N1CCC(Nc2cc(C#N)ccc2OC(C)C)CC1 97235406 CXLBIHKOAUAPPG-UHFFFAOYSA-N 301.390 2.768 30 40 DFEB CN1C[C@](C)(O)[C@@](O)(C#Cc2ccccc2)C[C@H]1c1ccccc1 6795228 YILNCKODXJTICZ-PCCBWWKXSA-N 321.420 2.597 30 40 DFEB COCCN1CN(Cc2ccco2)CC2=C1CC(C)(C)CC2=O 19931873 AWQPVIGPPKXFMW-UHFFFAOYSA-N 318.417 2.644 30 40 DFEB Cc1cc(CC(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)no1 74220424 CLXQBSIXPFAPNI-IAGOWNOFSA-N 309.369 2.824 30 40 DFEB CN(C)C(=NCCc1csc(-c2ccccc2)n1)N(C)C 84734654 XLIUSMSPLPKHIV-UHFFFAOYSA-N 302.447 2.832 30 40 DFEB Cc1cccc(CN(C2CC2)S(=O)(=O)CC2(C#N)CC2)c1 97379575 BDMJQUGYRUDFCM-UHFFFAOYSA-N 304.415 2.593 30 40 DFEB CC(C)[C@H]1OCC[C@@H]1CNC(=O)NCc1cc(C#N)ccc1F 96455143 XKGBUDFVSXICOQ-CZUORRHYSA-N 319.380 2.558 30 40 DFEB Cc1ccc(S(=O)(=O)O/N=C(\C#N)c2ccccc2)cc1 1743739 LMBCUZJGJVCPSD-BMRADRMJSA-N 300.339 2.628 30 40 DFEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1c1cccc(F)c1C#N 69667176 MKPOMPMGEMZQOR-DLBZAZTESA-N 301.365 2.677 30 40 DFEB CC(=O)C1=C(O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 535193 HRAZPIVNLHMWBY-MRXNPFEDSA-N 316.320 2.642 30 40 DFEB O/N=C1C(=N/O)/N(c2ccccc2)C(=S)N/1c1ccccc1 104232256 YSOJOPOHRLMDJD-YKVSKMSXSA-N 312.354 2.874 30 40 DFEB CC(C)(C)C(=O)N1CCC(=NNc2ccc(C(=O)O)cc2)CC1 54860063 CCUMYHAUAOJGQR-UHFFFAOYSA-N 317.389 2.821 30 40 DFEB Cc1cc(NC(=O)C2CCN(Cc3ccccc3C#N)CC2)no1 26343018 CYYJAZAJBMQUAY-UHFFFAOYSA-N 324.384 2.705 30 40 DFEB CCCN(CC#N)Cn1nc(-c2ccccc2)n(C)c1=S 58356596 YHBLQCKNJYVINH-UHFFFAOYSA-N 301.419 2.811 30 40 DFEB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1N 9469760 CWDKHEHYDPWHRM-LBPRGKRZSA-N 323.352 2.633 30 40 DFEB N#Cc1ccnc(N2CCC[C@H](OCc3ccccc3F)C2)n1 575603159 JSIYAXVMLDNUGE-HNNXBMFYSA-N 312.348 2.673 30 40 DFEB COc1cc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc(OC)c1OC 95095962 ABYAUTICXUUGFO-TVQRCGJNSA-N 322.279 2.731 30 40 DFEB C=CCN(C(=O)c1cccc(N2CCNC2=O)c1)C1CCCC1 57263332 XMCCWGZTQFWAIO-UHFFFAOYSA-N 313.401 2.787 30 40 DFEB C[C@@H](/N=C(/NCC1CC1)NC[C@H]1CCCO1)c1cccs1 75611767 HCXVHXLJFWTZGH-TZMCWYRMSA-N 307.463 2.933 30 40 DFEB CCOC(=O)[C@@]1(C#N)C(=O)CS/C1=N\c1ccccc1Cl 17023115 NIQUVYQDICZJFG-VMOJBDSFSA-N 322.773 2.759 30 40 DFEB Clc1ccccc1CN1CCN(/N=C\c2cccnc2)CC1 19419382 MZASMPSWHWZVJY-MOSHPQCFSA-N 314.820 2.887 30 40 DFEB N#Cc1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1 45659 OVKMKVJRZIKUQA-UHFFFAOYSA-N 316.324 2.588 30 40 DFEB CC[C@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1 2745306 KBEMPPDUIDFFHB-CYNONHLPSA-N 304.371 2.714 30 40 DFEB N#Cc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)cc1 3325769 ATVFJDZEFOERFD-MRXNPFEDSA-N 309.369 2.718 30 40 DFEB O=C(NCC#Cc1ccccc1)c1c[nH]c2cc([N+](=O)[O-])ccc12 42062400 JICMKGWUHWRNNT-UHFFFAOYSA-N 319.320 2.858 30 40 DFEB O/N=C1/CCC=CCC[C@@H]1N1CCN(c2ccccn2)CC1 100964725 XPUZBNJPXIFORM-BWMKKNMHSA-N 300.406 2.533 30 40 DFEB N#C[C@H](c1ccccc1)N1CCN(C(=O)C2CCCCC2)CC1 14137788 BPETYSLFMWBPJD-GOSISDBHSA-N 311.429 2.976 30 40 DFEB N#Cc1ccccc1OCC(=O)NCCCOC1CCCCC1 6988910 NGRNLDGYMOEYLB-UHFFFAOYSA-N 316.401 2.793 30 40 DFEB C=CCNC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)n[nH]1 7456094 SKADQIQHFZQPFK-NSHDSACASA-N 302.403 2.563 30 40 DFEB CN(C(=O)c1cccc(OCC(F)F)n1)c1ccccc1C#N 95444859 IMXHXQFQVJNATM-UHFFFAOYSA-N 317.295 2.874 30 40 DFEB C[C@H](C[C@@H](O)c1cccs1)Nc1nccc(C#N)c1[N+](=O)[O-] 95973065 QWJAXQWQYKMHNA-MWLCHTKSSA-N 318.358 2.847 30 40 DFEB O=c1cc(/C(O)=N/c2nc(-c3ccco3)n[nH]2)c2ccccc2[nH]1 78868645 YQJUQXHCKNAUPS-UHFFFAOYSA-N 321.296 2.543 30 40 DFEB C[C@]1(CO)CCCN(Cc2ccc(C#N)cc2Br)C1 97233235 IUPINMLBOHECKR-HNNXBMFYSA-N 323.234 2.915 30 40 DFEB N#Cc1ccc(F)c(CNc2ccc(F)cc2OCCO)c1 79016656 PDAAOYJVHZFJMQ-UHFFFAOYSA-N 304.296 2.820 30 40 DFEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)c1cc(F)cc(F)c1 103503921 YAPSXIJJKVJCJO-AWEZNQCLSA-N 306.312 2.736 30 40 DFEB C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 12979837 YFCHWKOTJRPCOQ-SUMWQHHRSA-N 314.360 2.788 30 40 DFEB CNC(=O)COc1cccc(Oc2cccc(F)c2C#N)c1 95981635 SZNCKMIQCLUFTI-UHFFFAOYSA-N 300.289 2.614 30 40 DFEB Cc1noc(C)c1CCCNC(=O)NCc1cccc(C#N)c1 84864893 ISMHDVLWSHNKJS-UHFFFAOYSA-N 312.373 2.595 30 40 DFEB C=CCOC[C@@H]1CN(Cc2cccc(C#N)c2)Cc2ccnn2C1 96189019 VFKDVHSTEKOSNE-GOSISDBHSA-N 322.412 2.589 30 40 DFEB C=CCN(Cc1cccc(Cl)c1)[C@@]1(C)CCS(=O)(=O)C1 575419923 ATOWMZMDXQMPJL-HNNXBMFYSA-N 313.850 2.905 30 40 DFEB Cc1ccc(/C(O)=N/S(=O)(=O)Cc2ccccc2C#N)cc1 48505067 APLZWUIKJLRWAS-UHFFFAOYSA-N 314.366 2.701 30 40 DFEB CCc1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2C#N)n1 11710633 IBBMVJWBKBGTJG-UHFFFAOYSA-N 321.793 2.623 30 40 DFEB Fc1ccc(N/N=C/Cc2nnnn2-c2ccccc2)c(F)c1 4344068 RDIZUWNOCFCTBL-GIJQJNRQSA-N 314.299 2.581 30 40 DFEB Cc1ccc2[nH]c3nc(N/N=C/c4ccncc4)nnc3c2c1 4611308 LXHKBUUTMDVKFG-GIJQJNRQSA-N 303.329 2.656 30 40 DFEB CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1 6596345 LZWCONRIXNXLGA-BXKDBHETSA-N 323.393 2.540 30 40 DFEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)Nc1nonc1N2 12321116 DVLXETGQRNLSJZ-ZDUSSCGKSA-N 300.293 2.795 30 40 DFEB CCOC(=O)NCCC(=O)N(CC)[C@H](C)c1ccc(C#N)cc1 56222391 QXMJXQKQZUDVLH-CYBMUJFWSA-N 317.389 2.604 30 40 DFEB N#Cc1ccc(OCCNc2ccccc2C(=O)NC2CC2)cc1 10765967 LUMARRHWDHUUAA-UHFFFAOYSA-N 321.380 2.941 30 40 DFEB N#Cc1cccc(C(=O)OCc2nc(-c3ccccc3)no2)c1 7395871 DKPQWTGBRATBAI-UHFFFAOYSA-N 305.293 2.965 30 40 DFEB Cc1nn(Cc2ccc(C(F)(F)F)cc2)c(=O)c(C#N)c1C 8251587 MTRGPSGJRGRBMJ-UHFFFAOYSA-N 307.275 2.799 30 40 DFEB C[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)C(=O)NCc1ccccc1 97144573 JSKZXGBVPWKCGB-LBPRGKRZSA-N 324.340 2.583 30 40 DFEB N#CCN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2 61887003 MRISYLBZBSYKTO-WBAXXEDZSA-N 314.385 2.607 30 40 DFEB C=C(C)[C@H]1CC=C(COC(=O)[C@H]2CCCN(C(N)=O)C2)CC1 80408121 CMRPDDDPJWJFKV-GJZGRUSLSA-N 306.406 2.623 30 40 DFEB N#C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 225665252 LWNVZBBTPDYLKE-OWCLPIDISA-N 301.342 2.905 30 40 DFEB N#Cc1ccnc(NCCCOc2ccccc2F)c1[N+](=O)[O-] 96472156 SAQPGWSTAJFNEZ-UHFFFAOYSA-N 316.292 2.882 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1ccsc1)C2 96230001 SLOHDHMPWPPFJC-QGZVFWFLSA-N 318.442 2.921 30 40 DFEB C=CCO[C@H](C)C(=O)N1CCC[C@H](C(=O)c2ccc(F)cc2)C1 96414606 FXDYNMVVEZZXNU-HIFRSBDPSA-N 319.376 2.838 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)c3ccc[nH]3)CC2)c(Cl)c1 278322692 DKMYYWJERPNOQF-UHFFFAOYSA-N 314.776 2.502 30 40 DFEB O=S(=O)(/N=C(\O)CCC(F)(F)F)N1CCCCCCC1 76913611 YNDIUQHDSLFVSS-UHFFFAOYSA-N 316.345 2.796 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)c3ccccc32)cc1 17970940 PMYGRSHQGNESMJ-FBMGVBCBSA-N 311.362 2.926 30 40 DFEB O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C/c1ccccc1O 18995583 SRPHAIAKRQGJKV-LCYFTJDESA-N 310.265 2.645 30 40 DFEB C=CCNC(=O)[C@@H](C)OC(=O)Cc1coc2cc(C)ccc12 16822598 MJZCPRXRYVONNZ-GFCCVEGCSA-N 301.342 2.518 30 40 DFEB C(=N/Nc1nnnn1-c1cccc2ccccc12)\c1ccncc1 4188414 QIJRFRBMVWZFMK-XDHOZWIPSA-N 315.340 2.657 30 40 DFEB COc1ccccc1[C@@H]1C[C@H]1NC(=O)NCc1cccc(C#N)c1 69704111 GNLHMVWANGXWTE-DLBZAZTESA-N 321.380 2.922 30 40 DFEB CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2cccnc2)s1 1349086 KBIIBHDKJVIIPV-UHFFFAOYSA-N 321.365 2.748 30 40 DFEB C=CCOc1ccc(/C=C/C(=O)/N=c2\sccn2C)cc1 7780310 QJMQYSXQVANJRO-DVDIPTJISA-N 300.383 2.792 30 40 DFEB C=C1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1 65515982 XBKPOKZSBDCICL-UHFFFAOYSA-N 307.777 2.832 30 40 DFEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 4736962 OCZGEMWCPFMTFC-MRXNPFEDSA-N 310.357 2.699 30 40 DFEB O=S(=O)(Oc1ccccc1/C=N/O)c1ccc(Cl)cc1 409065113 HMPPXZXUYLZRNE-OQLLNIDSSA-N 311.746 2.916 30 40 DFEB N#Cc1cn(Cc2noc3c2CCCC3)c2ccccc2c1=O 71888734 QCRRTAQAMINONK-UHFFFAOYSA-N 305.337 2.788 30 40 DFEB O=S(=O)(Oc1cccc(/C=N\O)c1)c1ccc(Cl)cc1 409066729 MDNWVLBGCHIJNQ-DHDCSXOGSA-N 311.746 2.916 30 40 DFEB O=S(=O)(CCc1ccccc1)/N=C(\O)c1ccccc1F 79330624 FMKIQVHJFGLNQS-UHFFFAOYSA-N 307.346 2.703 30 40 DFEB CC1CCN(CC/C(=N\O)c2ccc3c(c2)OCCO3)CC1 41195293 JICLOGTWXUOXMB-OBGWFSINSA-N 304.390 2.758 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@@]21C 256467861 WQNPFNJXCLHFCU-YKCBXCCJSA-N 310.393 2.736 30 40 DFEB N#C[C@@H](COC(=O)c1cn2ccccc2n1)Cc1ccccc1 79024039 AJFVXUNEGFUIFZ-HNNXBMFYSA-N 305.337 2.874 30 40 DFEB CC(=O)c1ccc(OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1 25925541 ZUYDGHQNJDDGTQ-AWEZNQCLSA-N 314.366 2.909 30 40 DFEB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(C#N)c1 36397269 RUIWQFAOBYNAIH-BPUTZDHNSA-N 312.369 2.505 30 40 DFEB CN1CCc2c(sc(/N=C/c3cccs3)c2C(N)=O)C1 4337461 GBBISPGLYCOVSQ-FRKPEAEDSA-N 305.428 2.647 30 40 DFEB C=CCNC(=O)NC(=O)CSc1cc(C)c2ccccc2n1 9469516 MZIIOJPWJAFJOC-UHFFFAOYSA-N 315.398 2.647 30 40 DFEB N#Cc1cc(F)c(NC2CCN(C(=O)C3CC3)CC2)c(F)c1 69348860 GIKKAPMRLPPOSS-UHFFFAOYSA-N 305.328 2.649 30 40 DFEB C[C@H]1CN(c2ccc(Nc3ccc(C#N)cn3)cn2)C[C@@H](C)O1 71811076 IVOBQHRUGRFXDJ-BETUJISGSA-N 309.373 2.705 30 40 DFEB C/C(=N\Nc1nncc2ccccc12)c1ccc2c(c1)CC(=O)N2 98054879 KKYQPAHNWNOALA-SRZZPIQSSA-N 317.352 2.961 30 40 DFEB CN(C)C(=O)c1ccccc1NCCOc1cccc(C#N)c1 96427423 FCYBTQXDJUUFMG-UHFFFAOYSA-N 309.369 2.751 30 40 DFEB CN([C@H]1CCc2ccccc21)S(=O)(=O)c1cccc(C#N)c1 29391188 ITLDCJLLBXMDPV-KRWDZBQOSA-N 312.394 2.866 30 40 DFEB C[C@]1(c2cccs2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 53863080 BLDJUBZSZPOSLT-MRXNPFEDSA-N 311.366 2.587 30 40 DFEB C#CCSCCNC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1 97142752 DYSFCFRZRNUFDY-JKSUJKDBSA-N 318.442 2.572 30 40 DFEB C[C@](CO)(NC(=O)NCc1ccc(C#N)cc1)C1CCCCC1 88483023 UBRYCFCZZIZGGD-GOSISDBHSA-N 315.417 2.689 30 40 DFEB CCOc1cc(C#N)cc(Br)c1OC[C@H](O)CC 156981947 RZLCZAFFCZEVOE-SNVBAGLBSA-N 314.179 2.869 30 40 DFEB COc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2 3896147 RHKOURQYSNZCGE-HNNXBMFYSA-N 316.426 2.857 30 40 DFEB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]21 12363868 IQRRMJBELVGXQL-DLTLXFJOSA-N 304.349 2.816 30 40 DFEB COc1cccc(OC)c1OC1CCN([C@H](C)CC#N)CC1 71822706 RARZTHGPGKVNRT-CYBMUJFWSA-N 304.390 2.849 30 40 DFEB CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 523045 YWUWMXFQJIZJLM-CYBMUJFWSA-N 324.384 2.789 30 40 DFEB N#C[C@@H](C(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCC1 103259621 AGAAMNLYACXCTM-NSHDSACASA-N 311.168 2.938 30 40 DFEB Cc1ccc(/C=C/C(=O)[C@@H](C#N)C(=O)NCc2ccccc2)o1 103503573 JLHNHPSXUDFNQR-ZNFPLGDCSA-N 308.337 2.627 30 40 DFEB COc1nc(N)c(C#N)c(-c2ccccc2OC(C)C)c1C#N 22611942 DVJOQHBKHCANLX-UHFFFAOYSA-N 308.341 2.870 30 40 DFEB CCN(C(C)=O)c1nc(COc2ccccc2C#N)cs1 23943243 TTYXLCCYZZXEGH-UHFFFAOYSA-N 301.371 2.967 30 40 DFEB N#Cc1cccnc1N1CCCN(c2cccc(F)c2C#N)CC1 57147806 INRFLYCWNBEWGA-UHFFFAOYSA-N 321.359 2.681 30 40 DFEB Cc1ccc(C(=O)[C@H](C#N)C(=O)NC(C)C)cc1Br 102700108 WSLZXGZVMOZPGT-NSHDSACASA-N 323.190 2.605 30 40 DFEB COc1cc(/C(C)=N/Nc2ccccn2)cc(OC)c1OC 6312655 PIZZEQVHDCBFTR-WOJGMQOQSA-N 301.346 2.944 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCN(c3cccc(F)c3C#N)C2)n1 69697944 VZQXMJBVRJFJII-CQSZACIVSA-N 313.380 2.822 30 40 DFEB C[C@@H](CO)N[C@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 95988017 AURRXUXQTLIUDS-UONOGXRCSA-N 323.396 2.842 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)N[C@@H](c2ccccn2)C(C)C)c1 96413642 KAXWCWYHUPXFKN-QGZVFWFLSA-N 321.380 2.515 30 40 DFEB CCN(CC)CC#CCNC(=O)C12CC3CC(CC(C3)C1)C2 75164397 CJSJODOXVXUUGH-UHFFFAOYSA-N 302.462 2.664 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 17053006 LSGLUWLJSWJOJE-VHRAMJRJSA-N 314.772 2.871 30 40 DFEB COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)c(OC)c1 338453 UAFMUXCJEQFJIX-YBFXNURJSA-N 323.352 2.604 30 40 DFEB C=CCN1C(=O)C2(CCCCC2)N[C@@H]1c1cc(C#N)n(C)c1C 78784951 QTSAITDFXWHDLB-INIZCTEOSA-N 312.417 2.525 30 40 DFEB C=CCn1nnnc1SCc1ccc(Cl)c([N+](=O)[O-])c1 79107318 SIQMXZHVTCXFPY-UHFFFAOYSA-N 311.754 2.713 30 40 DFEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N\CC(C)C)NC2=O)cc1 7883474 YTMQMUGKNQLTLJ-ZDUSSCGKSA-N 319.430 2.567 30 40 DFEB CC(C)CNC(=S)N/N=C\C=C\c1ccc([N+](=O)[O-])cc1 8652300 JYKFFIAHJUWMSS-CATNJWAPSA-N 306.391 2.714 30 40 DFEB C=CCCO[C@H](C)C(=O)N[C@H](C)c1ccc(OC)cc1OC 58009781 HIUUYUQLVBTCJQ-CHWSQXEVSA-N 307.390 2.862 30 40 DFEB CSC1=NC(C)=C(C(C)=O)[C@@H](c2ccc3c(c2)OCO3)N1 408730259 GLLVTYOFLJNYGN-CQSZACIVSA-N 304.371 2.642 30 40 DFEB CCOc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1 3474612 OBXMITCVXUTBRY-UHFFFAOYSA-N 324.336 2.752 30 40 DFEB C/C(=N\Nc1ccccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O 4590938 FKECSWPQISPIOZ-LICLKQGHSA-N 324.296 2.636 30 40 DFEB C#CCn1cc(CN(C)c2nnc(Cc3ccccc3)s2)cn1 97086013 BIBQGEHACQPINV-UHFFFAOYSA-N 323.425 2.595 30 40 DFEB Cc1nn(C)c(Cl)c1[C@H]1CCCN1c1ccc(C#N)cn1 72276552 UNNZMSUPIXSYRD-GFCCVEGCSA-N 301.781 2.990 30 40 DFEB COc1ccc([N+](=O)[O-])c(C(=O)N[C@]2(C#N)CCC[C@@H](C)C2)c1 95441870 IHGAYHNVEJGUMW-BDJLRTHQSA-N 317.345 2.806 30 40 DFEB Cn1ccnc1[C@@H]1CCN(Cc2cn3ccccc3c2C#N)C1 535316507 IKBQVBYRAOCQND-CQSZACIVSA-N 305.385 2.534 30 40 DFEB N#CC1(NC(=O)CN2CCC[C@H]2c2cccs2)CCCC1 8320284 TXPAJMULKGLQBH-ZDUSSCGKSA-N 303.431 2.838 30 40 DFEB N#C[C@@H](Sc1nnnn1C1CCOCC1)C1CCCCC1 79358906 SGCAVWHZXZNMDV-CYBMUJFWSA-N 307.423 2.589 30 40 DFEB C[C@](O)(CNc1ccc([N+](=O)[O-])cc1C#N)c1ccsc1 96419489 POMQSNLZFHSHGF-AWEZNQCLSA-N 303.343 2.848 30 40 DFEB CCNc1ccc(C#N)cc1NS(=O)(=O)c1cccs1 96460592 YEKDOOLQDXVBEY-UHFFFAOYSA-N 307.400 2.852 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@H]2c2ccc(F)cc2)cc1 242538722 JCZRHEAMODDNHH-BRWVUGGUSA-N 318.369 2.889 30 40 DFEB CCOC(=O)C(C(=O)OCC)[C@H]1CC[C@]2(C)CCC(=O)C=C2C1 5352450 GVNFKBBPEAGHCK-KPZWWZAWSA-N 322.401 2.825 30 40 DFEB CCOC(=O)c1cnn(-c2ccc(Br)cc2)c1C#N 34114565 TWGLRUQZUNIEBJ-UHFFFAOYSA-N 320.146 2.683 30 40 DFEB Cc1ccc(CN2CCCN(c3ccc(C#N)cn3)CC2)cc1 40024887 QKVXCBOUKNQIFG-UHFFFAOYSA-N 306.413 2.974 30 40 DFEB CC(C)N1CCN(C(=O)Nc2ccc(Cl)c(C#N)c2)CC1 40104335 RDOPLBKQFYDVTC-UHFFFAOYSA-N 306.797 2.770 30 40 DFEB N#CCOc1ccc(NC(=O)c2cnc3ccccc3n2)cc1 21901108 KJTYFBSHHGMQLD-UHFFFAOYSA-N 304.309 2.784 30 40 DFEB C[C@@H](CC(=O)Nc1cccc(C#N)c1)NC(=O)c1ccccc1 22875925 JCMVWOMOAZVBLZ-ZDUSSCGKSA-N 307.353 2.705 30 40 DFEB CSC1=N[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N1 107922662 NZAGPCMQVKVSJP-OAHLLOKOSA-N 303.431 2.979 30 40 DFEB C=CCNC(=S)N(C1=NC[C@H](C)S1)c1cc(C)ccn1 12463181 NNWZNCIRGYYGQY-NSHDSACASA-N 306.460 2.748 30 40 DFEB C/C(=N\Cc1ccccn1)c1c(O)c2ccccc2n(C)c1=O 101156858 AEZXWQYBHQEPLR-UDWIEESQSA-N 307.353 2.648 30 40 DFEB C[C@H](C#N)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1 25265950 CABMFEIIRNBWHA-LLVKDONJSA-N 304.346 2.780 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1Cl 12889896 BIBATPFGQPOGII-RYUDHWBXSA-N 304.733 2.817 30 40 DFEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)CC(=O)N2 96291471 LTCZYADUOYCXEQ-VXLYETTFSA-N 309.325 2.716 30 40 DFEB C#CCOCCC(=O)Nc1cnn(-c2cccc(Cl)c2)c1C 96484915 PQUKFCAGQQAZFG-UHFFFAOYSA-N 317.776 2.813 30 40 DFEB CC(C)[C@@H](CO)NC(=O)c1ccccc1-c1ccccc1C#N 95456374 KBFDZUJDQKRWGI-GOSISDBHSA-N 308.381 2.972 30 40 DFEB CCOc1ccccc1N1CCN(c2ncccc2C#N)CC1 24106573 BSPGDZJDXJZLFU-UHFFFAOYSA-N 308.385 2.679 30 40 DFEB N#Cc1ccccc1Oc1ccccc1C(=O)NC[C@H](O)C1CC1 97233115 SGZUGDKBKLDUGP-INIZCTEOSA-N 322.364 2.851 30 40 DFEB CN(CC#CCNC(=O)Nc1ccccc1)Cc1ccccc1 85470638 PQDWSKQAFJIEGI-UHFFFAOYSA-N 307.397 2.944 30 40 DFEB CCCCCCCCCCCCN(CCO)C[C@@H](O)CO 100310841 NXWRADQGCVGQIY-QGZVFWFLSA-N 303.487 2.555 30 40 DFEB O=S(=O)(CCSc1ccccc1)OCC(F)(F)F 5446740 MEMOJSKWTUIZIO-UHFFFAOYSA-N 300.323 2.687 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1 7709473 PMMQESBFNMBBAQ-UHFFFAOYSA-N 309.350 2.907 30 40 DFEB COc1ccc(Nc2ncc([N+](=O)[O-])cc2C#N)cc1OC 9417325 WGQJWQNGGVGCNV-UHFFFAOYSA-N 300.274 2.622 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)Cc1cccs1 12935449 IYJDKQGZYXUSGX-UHFFFAOYSA-N 300.383 2.845 30 40 DFEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc2cc(OC)ccc2c1 27543401 XHHGQEGAVSIRLZ-AWEZNQCLSA-N 312.413 2.971 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cn(CC=C)c3ccccc23)C1=O 39556513 AFBIPGISEUDAHW-RVDMUPIBSA-N 307.353 2.906 30 40 DFEB C=CCN(CC=C)[C@@H](CNc1cnn(C)c(=O)c1Cl)C(C)C 48311754 CSWZWCMZCCXKPG-AWEZNQCLSA-N 324.856 2.544 30 40 DFEB C[C@@H](CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)C1CC1 71828303 GNHZNSJKCNDEEO-HNNXBMFYSA-N 311.429 2.639 30 40 DFEB C[C@H](Nc1ccc(N2CCCC2)c(F)c1)C(=O)N(C)CCC#N 71902529 RRQSJHRKOSFTMF-ZDUSSCGKSA-N 318.396 2.598 30 40 DFEB N#Cc1ccc(OCCCN2CCC[C@H](c3ccn[nH]3)C2)cc1 72270698 OONBIZZJKBZBBI-INIZCTEOSA-N 310.401 2.930 30 40 DFEB C[C@H](NC(=O)c1ncoc1[C@H]1CCCO1)c1cccc(C#N)c1 72304545 MOCFQDNHNGOEKQ-SMDDNHRTSA-N 311.341 2.889 30 40 DFEB CN1CCC[C@@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1 95396581 JSCGZYBYJPYEGO-RDJZCZTQSA-N 307.401 2.843 30 40 DFEB Cc1nnc(SCc2ncnn2CC(C)C)c(C#N)c1C 97080581 JMKISOWNCBVYBW-UHFFFAOYSA-N 302.407 2.505 30 40 DFEB N#Cc1c[nH]c(C(=O)NCCc2ccccc2Br)c1 97212817 JLXZILOQVTWJJP-UHFFFAOYSA-N 318.174 2.621 30 40 DFEB N/C(=N\Cc1ccc(Cl)cc1)Nc1ncccc1[N+](=O)[O-] 225240985 IUKQGHIWFPQDOT-UHFFFAOYSA-N 305.725 2.570 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1cc(C3CC3)on1)C2 1614938191 SLJGOYSXWAXZDP-SFHVURJKSA-N 315.417 2.809 30 40 DFEB COc1cc(C#N)cc(Cl)c1OC(=O)Cc1c(C)noc1C 24523867 MIOJKIXGQFGRBS-UHFFFAOYSA-N 320.732 2.973 30 40 DFEB CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1O 3196726 GJCAUNCBIVLFBP-YBFXNURJSA-N 323.352 2.691 30 40 DFEB N#CCc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1 12764244 UOVUFRUTHVEJRN-UHFFFAOYSA-N 303.325 2.586 30 40 DFEB Cc1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(C)n1CC#N 48354389 LRYHYVRRCZYZQF-WJDWOHSUSA-N 305.337 2.973 30 40 DFEB C=CCNC(=O)COC(=O)c1oc2ccc(OCC)cc2c1C 3519604 NGACYLJIZCTGAW-UHFFFAOYSA-N 317.341 2.599 30 40 DFEB COc1nc2ccccc2nc1[C@H](C#N)C(=O)NC1CCCCC1 5482811 XWIQFNUNLLCAIM-ZDUSSCGKSA-N 324.384 2.694 30 40 DFEB c1cc[n+](N=C(NC2CCCCC2)NC2CCCCC2)cc1 4671183 AVRHRVCSQZHTPI-UHFFFAOYSA-N 301.458 2.938 30 40 DFEB COc1cccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)c1 9357475 DFOZGTXMYWQLLJ-OVCLIPMQSA-N 314.374 2.530 30 40 DFEB CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2sccc2C#N)C1 97164805 JUNGXGOFACUMIG-ZYHUDNBSSA-N 305.403 2.643 30 40 DFEB COc1ccsc1S(=O)(=O)N[C@H](C#N)C1CCCCC1 95439310 PEVCKDMSBSNSID-LLVKDONJSA-N 314.432 2.507 30 40 DFEB C=CCNc1nc(Nc2cccc(OC)c2)c2cnn(C)c2n1 21873653 FSXRNLZJSNWEEH-UHFFFAOYSA-N 310.361 2.713 30 40 DFEB Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccccc2)C1=O 408526450 BAOKLMIPMVTNDF-AWEZNQCLSA-N 321.336 2.597 30 40 DFEB CN(C)[C@H](CNc1c(Cl)cccc1C#N)c1cnn(C)c1 78290376 ZTGSHTKCBAOREM-CQSZACIVSA-N 303.797 2.660 30 40 DFEB Cc1nc(SCC(=O)NC2CC(C)C2)c(C#N)c(C)c1C 80047590 DGTDRQWNPKBKTO-UHFFFAOYSA-N 303.431 2.885 30 40 DFEB COc1ccccc1/C(O)=N/S(=O)(=O)c1ccc(C)cc1 3412951 BCWLMIVSEHEFHQ-UHFFFAOYSA-N 305.355 2.697 30 40 DFEB C#CCN1C(=O)S/C(=C\c2cc(Cl)cc(OC)c2O)C1=O 4694808 KBJAOMWPEOQXOD-WDZFZDKYSA-N 323.757 2.724 30 40 DFEB C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1nccs1 5503020 OHHANFDQXBLKIW-YBEGLDIGSA-N 308.476 2.864 30 40 DFEB COc1cc2c(cc1OC)CN(C(=O)c1ccc(C#N)cc1)CC2 15544763 YZORGOTUJACJMJ-UHFFFAOYSA-N 322.364 2.774 30 40 DFEB CCOC(=O)CSc1[nH]c(=O)c(-c2cccs2)cc1C#N 16682867 JCZZNJJMDMQHJW-UHFFFAOYSA-N 320.395 2.630 30 40 DFEB CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 69899324 ZZSVVAPLSOEUIW-ROUUACIJSA-N 311.429 2.842 30 40 DFEB N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCC[C@@H](O)C1 72018757 HVUANCDFWZCCJV-LLVKDONJSA-N 319.311 2.669 30 40 DFEB Cc1cccc2c(CCC(=O)Nc3nc(C#N)c(C#N)[nH]3)c[nH]c12 76083010 WDQYWMOFANVXEM-UHFFFAOYSA-N 318.340 2.514 30 40 DFEB COc1cc(C#N)ccc1OCCN(C)C1CCC(OC)CC1 77316354 HBDIBIOOAWICMQ-UHFFFAOYSA-N 318.417 2.835 30 40 DFEB Cn1cc(Br)cc1C(=O)N[C@H](C#N)c1ccsc1 80045514 LAGPZRRETFREIE-SNVBAGLBSA-N 324.203 2.844 30 40 DFEB C[C@@H]1CN([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@@H](C)S1 83213902 IMAJYGBGZGLDBA-NQBHXWOUSA-N 321.471 2.551 30 40 DFEB CCC(CC)n1nc(C(=O)N[C@]2(C#N)CCSC2)cc1C 95988941 COZIFOBSEYXPMF-HNNXBMFYSA-N 306.435 2.682 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccccc1 100717771 YNQTYKJCVYDGNT-BYMSMCERSA-N 306.325 2.661 30 40 DFEB CN1CCC[C@H](CNc2nccnc2C#N)[C@H]1c1ccccc1 108079702 JSCGZYBYJPYEGO-NVXWUHKLSA-N 307.401 2.843 30 40 DFEB COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@H]2C#N)cc1 252515182 HUAYICMMBVPYAJ-GVDBMIGSSA-N 313.378 2.775 30 40 DFEB C=CC[C@@H](CC)NC(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F 281900265 IANKKVNEMNUHME-MNOVXSKESA-N 304.316 2.677 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 409141379 NPGPYJBYLYUXKG-RWLHAQBKSA-N 318.376 2.739 30 40 DFEB C=CCN1CCO[C@H]2CCN(Cc3ccc(F)c(F)c3)CC[C@@H]21 2055745917 QADMGZUFWXAEQX-ROUUACIJSA-N 322.399 2.816 30 40 DFEB CCCCC#CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600695 AZUZACQTAACDSA-UHFFFAOYSA-N 306.274 2.853 30 40 DFEB COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1 3250283 ADVFVUGGIVBCCS-CPNJWEJPSA-N 313.426 2.736 30 40 DFEB CC(C)CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21 12659800 WETIJPHEISNOPS-NJUPKOGBSA-N 321.461 2.757 30 40 DFEB biogenic CC1=NNC(=O)[C@H]1[C@@H](c1c(Cl)cccc1Cl)C(C#N)C#N 105488384 CIXAEPHPWAOFCO-NEPJUHHUSA-N 321.167 2.862 30 40 DFEB COc1ccc(-n2nnnc2/C=C\Nc2ccccc2C#N)cc1 100972449 PONKFQWCJWBCCN-KHPPLWFESA-N 318.340 2.625 30 40 DFEB N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCNCC1 36628855 WPFAPYHIPWZGER-AATRIKPKSA-N 314.776 2.780 30 40 DFEB Cc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)o1 4085384 FIVNRIAUHSJYBC-AUWJEWJLSA-N 300.266 2.668 30 40 DFEB biogenic N#Cc1ccc(N2CCC[C@@H](NCc3ccncc3)C2)c(F)c1 68991144 LMKAVTBXJUXYCL-MRXNPFEDSA-N 310.376 2.851 30 40 DFEB C[C@H](c1cccc(F)c1)N1CCN(C[C@H](C#N)CCC#N)CC1 91689749 QCKYKMDVCBTYFY-CVEARBPZSA-N 314.408 2.948 30 40 DFEB COc1ccc(C(=O)N[C@H](C#N)CC(C)C)cc1OC(F)F 69538245 IMHVUWRBSJJYPV-NSHDSACASA-N 312.316 2.965 30 40 DFEB CN/C(=N/C#N)SCC(=O)c1ccc(Cl)cc1Cl 18098757 ZORWMIDSLLVOOR-UHFFFAOYSA-N 302.186 2.966 30 40 DFEB NC(N)=N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 33362258 HTJZAXLVDWOJOL-DJKKODMXSA-N 302.765 2.526 30 40 DFEB C[C@H](Cc1ccc2c(c1)CCO2)NC(=O)c1ccc(C#N)cc1 225596871 QLPHCPFQVDXATE-CYBMUJFWSA-N 306.365 2.854 30 40 DFEB N#Cc1ccc(N2CCCN(CC(F)(F)F)CC2)c(F)c1 71186159 BDYWDRJJSCNFHX-UHFFFAOYSA-N 301.287 2.772 30 40 DFEB CCOc1ccccc1N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C 40461256 ZLDCJACBKWCYTE-CXAGYDPISA-N 303.406 2.940 30 40 DFEB N#Cc1cc([N+](=O)[O-])cnc1NCc1cccc(-n2cccn2)c1 78814726 DMQHWBXURFYRHN-UHFFFAOYSA-N 320.312 2.659 30 40 DFEB CN(CC(=O)Nc1ccc(F)cc1)c1cccc(F)c1C#N 7147444 JKIOYJBZYHPQKM-UHFFFAOYSA-N 301.296 2.911 30 40 DFEB CC/N=C(/NCC)NCc1c(C)nn(Cc2ccccc2)c1C 58304792 OVZADBYEKUMNNS-UHFFFAOYSA-N 313.449 2.623 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)Nc1cccc(C(C)=O)c1 3374713 RILOGICONUUNJV-UHFFFAOYSA-N 324.336 2.787 30 40 DFEB COc1cccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)c1 6605964 IHHXRPXSKQKZKR-QGMBQPNBSA-N 313.382 2.966 30 40 DFEB Cc1c(N[C@H]2CN(c3ccccc3)C2=O)cc(C#N)cc1[N+](=O)[O-] 96011341 WWZUALHVEFFJTM-HNNXBMFYSA-N 322.324 2.602 30 40 DFEB CCc1c(C)sc(NC(=O)CCNC(=O)C(C)(C)C)c1C#N 68677975 QIZCVOPKDLGGGK-UHFFFAOYSA-N 321.446 2.982 30 40 DFEB C[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1c(F)cccc1Cl 95985942 TXXPQTCFHHIQQT-QFYYESIMSA-N 323.799 2.938 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(Br)o2)nc1 408748373 AAUWJXAJPDTMPY-MLPAPPSSSA-N 311.095 2.791 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1c1cc(F)ccc1F 96442348 CMVVBCHPDHLEJO-MWLCHTKSSA-N 303.330 2.765 30 40 DFEB N#Cc1ccc(N2CCN(C[C@@H]3CCCO3)CC2)cc1Cl 96453184 FXUUEVBNYQIQIA-HNNXBMFYSA-N 305.809 2.513 30 40 DFEB O=S(=O)(/N=C/c1ccccc1O)Oc1ccc(Cl)cc1 16449075 AVNIUMWFQRYEJV-OQLLNIDSSA-N 311.746 2.788 30 40 DFEB COc1cc(/C=C/C(=O)Nc2nccs2)ccc1OCC#N 3549579 LZUUZQVRFCLAMJ-HWKANZROSA-N 315.354 2.706 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(C(C)=O)c(Cl)c1 154718068 YASYAABSEIEDES-UHFFFAOYSA-N 322.792 2.906 30 40 DFEB CC[C@H]1CCCCN1C(=O)COc1ccc(C#N)cc1OC 3410734 TUQWKOCPRYPLQH-AWEZNQCLSA-N 302.374 2.737 30 40 DFEB C[C@H]1CN(C(=O)C2(C#N)CCCC2)CCN1C(=O)OC(C)(C)C 76041520 MBDHMEZPXKLAGS-ZDUSSCGKSA-N 321.421 2.538 30 40 DFEB CCOC(=O)C1=C(C)/C(=N/Nc2cccc([N+](=O)[O-])c2)N=C1C 103955427 AMXROCWYHTYBFX-JXAWBTAJSA-N 316.317 2.674 30 40 DFEB N#CC[C@@H]1C[C@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]3C3C5[C@H]4[C@H]4O[C@@H]4[C@@H]5[C@H]1[C@@H]32 104293290 MRCSKTQHXVZKJE-YFIGGEDTSA-N 306.409 2.837 30 40 DFEB O=C1/C(=N\c2cccnc2)c2ccccc2N1CN1CCCCC1 54995943 PKISLHJQYNTEEL-UZYVYHOESA-N 320.396 2.992 30 40 DFEB CC(C)(C)NC(=O)CS/C(=N/c1ccc(F)cc1)NC#N 2119286 YGDQFEBHZFBZJQ-UHFFFAOYSA-N 308.382 2.532 30 40 DFEB Cc1ccc(S(=O)(=O)OC[C@@H]2Cc3ccccc3O2)cc1 4200701 JQUXYELOVDQVSW-AWEZNQCLSA-N 304.367 2.704 30 40 DFEB in-vitro C/N=C1/S/C(=C/c2ccc(OC)c(C)c2OC)C(=O)N1C 408929453 JRGGSXXPXVQAAX-IYUYZANJSA-N 306.387 2.544 30 40 DFEB CC(C)(C)C(=O)N1CCC[C@@H](C(=O)[C@H](C#N)c2ccccn2)C1 78442063 LRSOLTMDPHFLEE-ZIAGYGMSSA-N 313.401 2.543 30 40 DFEB N#Cc1cccc(Cl)c1N1CCCN(C2CCOCC2)CC1 78294911 RMFVCINGMBAUOT-UHFFFAOYSA-N 319.836 2.903 30 40 DFEB C[C@@H]1CCCCN1c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198088873 FAESJERPRDJGHV-CYBMUJFWSA-N 302.227 2.760 30 40 DFEB CC(C)c1nccn1CC(=O)N(C)Cc1cc(C#N)ccc1F 97236165 KEOQWGQLKKONMZ-UHFFFAOYSA-N 314.364 2.676 30 40 DFEB Cc1[nH]nc(C(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)c1C 75299881 UBSWFNOFSXYFMS-HOTGVXAUSA-N 308.385 2.939 30 40 DFEB C[C@@H]1CCCC[C@H]1NCC(=O)N(C)Cc1cc(C#N)ccc1F 97096393 OVCPNVNXXJFBIZ-CXAGYDPISA-N 317.408 2.824 30 40 DFEB COc1ccc2c(c1)C(=O)/C(=C/c1ccc([N+](=O)[O-])o1)CO2 1715921 STSOJDQRBGNWNT-RMKNXTFCSA-N 301.254 2.855 30 40 DFEB C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(N)sc32)cc1 12363607 GXPASVIGFFLSOV-NSHDSACASA-N 301.371 2.764 30 40 DFEB CCCOc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1 2411947 PJPKLHFBSWUBRG-UHFFFAOYSA-N 314.389 2.976 30 40 DFEB O=C(/C=C1\NCCN\C1=C/C(=O)c1ccccc1)c1ccccc1 4663968 FRFRIDVOKBGBAQ-JTFWXBGUSA-N 318.376 2.713 30 40 DFEB Cc1nn(CCCc2nc3ccccc3o2)c(=O)c(C#N)c1C 58377768 KKMHGGFXHPMTMP-UHFFFAOYSA-N 308.341 2.506 30 40 DFEB C=CCO[C@@H](C)C(=O)NCc1sccc1Br 58768294 QIVIUQKTCSFPGN-QMMMGPOBSA-N 304.209 2.718 30 40 DFEB CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1 63508694 TURQWZCMPODKKM-UHFFFAOYSA-N 315.323 2.832 30 40 DFEB Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(F)c1 6637609 YMEKNNRAJJWYRW-UHFFFAOYSA-N 312.300 2.801 30 40 DFEB C=CCOc1cc(C(=O)NC[C@@H]2CCCO2)cc2occc12 72240248 FEWIGBIMUKTNOE-ZDUSSCGKSA-N 301.342 2.906 30 40 DFEB C#Cc1cccc(N(Cc2ccco2)C(=O)NCC[C@@H](C)O)c1 95964318 MGAAQYSAZMXNRW-CQSZACIVSA-N 312.369 2.748 30 40 DFEB CS(=O)(=O)c1cccc(OCc2ccc(F)c(C#N)c2)c1 95965509 ZDVCJFGXEPSUHB-UHFFFAOYSA-N 305.330 2.680 30 40 DFEB N#CCc1ccc(NC(=S)NCCCN2CCCCC2)cc1 225409773 GTRPTTASBXJNCT-UHFFFAOYSA-N 316.474 2.915 30 40 DFEB CC(=O)NCc1cccc(C(=O)OCc2ccc(C#N)cc2)c1 225423381 XZEZBDJZWWZROL-UHFFFAOYSA-N 308.337 2.551 30 40 DFEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/OC(C)=O)o1 85346696 YLMKQXCKSHRDSQ-OVCLIPMQSA-N 304.258 2.760 30 40 DFEB C#Cc1cccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1 75409057 JPZDBYVIUDRYLC-UHFFFAOYSA-N 314.366 2.715 30 40 DFEB CC(C)(C)OC(=O)N1CC[C@@H](CNc2ccc(C#N)nc2)C1 195575649 VAUSFXHVNNNIIH-LBPRGKRZSA-N 302.378 2.622 30 40 DFEB CNC(=O)C1CCN([C@@H](C#N)c2c(F)cccc2Cl)CC1 96443261 VYPYGARDCIIHSH-ZDUSSCGKSA-N 309.772 2.502 30 40 DFEB CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1 417089 BNHBWNCPVUXJFN-UHFFFAOYSA-N 302.355 2.770 30 40 DFEB C[C@H](C[C@H](O)c1ccco1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145109 CEQAIKFYANBQCN-YGRLFVJLSA-N 301.302 2.984 30 40 DFEB N#C[C@H](C(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC1 103502544 PSYOPECJFVSLPW-GFCCVEGCSA-N 310.275 2.650 30 40 DFEB [N-]=[N+]=Nc1ccc(C(=O)Nc2ccc(Cn3cncn3)cc2)cn1 108516715 VXHRJNPXCLOYFI-UHFFFAOYSA-N 320.316 2.916 30 40 DFEB CN(CCCNC(=O)Nc1ccc(C#N)cc1)CC(F)(F)F 45956153 UMIHTPARQCFXPQ-UHFFFAOYSA-N 314.311 2.564 30 40 DFEB CC/N=C1\S/C(=C\c2ccc(OCC#N)cc2)C(=O)N1CC 408846314 JJMYKDAOZPCBFZ-ZXTBRZHZSA-N 315.398 2.901 30 40 DFEB Cc1cc(S(=O)(=O)/N=C(\O)C2CC2)sc1Br 84852168 RYGSOMXYCFJABC-UHFFFAOYSA-N 324.221 2.874 30 40 DFEB Cc1ccc(NC(=O)[C@@]23C[C@@H]2/C(=N\O)c2ccccc2O3)cc1 66259495 VKCTUZKPBYSTDW-CMQPTGAZSA-N 308.337 2.963 30 40 DFEB in-vitro Cc1cccc2c1/C(=N/O)C(=O)N2CCCOc1ccccc1 46085001 UBQINFSVDOFODS-ZPHPHTNESA-N 310.353 2.989 30 40 DFEB C=C(Cl)CS(=O)(=O)N[C@@H](C)c1ccc(F)c(OC)c1 195578838 KOGUTPPCXPOONH-VIFPVBQESA-N 307.774 2.567 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)CCc2ccco2)s1 83150707 ODNHSKCPPKDCRF-UHFFFAOYSA-N 314.388 2.631 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)CCc1cc(Cl)cs1 96413646 GPEUGYZYRNSMII-UHFFFAOYSA-N 324.855 2.877 30 40 DFEB Cc1nc(C(F)(F)F)c(Cn2ccc(C)c(C#N)c2=O)s1 273539168 WJKDSDTUMMDDPF-UHFFFAOYSA-N 313.304 2.860 30 40 DFEB COc1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1OC 5670907 QMROUCKZUBHEQP-UHFFFAOYSA-N 310.353 2.951 30 40 DFEB C=CCCC(=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1 1888860027 RFPRWEUKXPDATH-UHFFFAOYSA-N 300.280 2.656 30 40 DFEB CN1CCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 65822 JQJDLGNTOHWMGH-UHFFFAOYSA-N 302.765 2.618 30 40 DFEB C=CCNC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 4122205 MPLDLWCCMIVZQA-UHFFFAOYSA-N 306.671 2.600 30 40 DFEB C=CCNC(=O)[C@H](C)SCc1nc(-c2ccccc2C)no1 45025203 SVXZWTVUAKEHMN-LBPRGKRZSA-N 317.414 2.969 30 40 DFEB C[C@@H](Oc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1)C(=O)O 59247744 QCEHAWVBEXRPJB-VDCVXVNISA-N 313.309 2.987 30 40 DFEB C/N=C(/NCCSc1ccc(Cl)cc1)NCc1ccon1 83916403 WGCBCVKKTYBATJ-UHFFFAOYSA-N 324.837 2.785 30 40 DFEB Cc1cc(CN2CCN(c3c(Cl)cccc3C#N)CC2)no1 71893813 FJRUYLBVDUPCDL-UHFFFAOYSA-N 316.792 2.830 30 40 DFEB COc1ccc(-c2n[nH]cc2C(=O)[C@H](C#N)c2ccccn2)cc1 97094595 NIKUHTFAPAOIQU-CQSZACIVSA-N 318.336 2.970 30 40 DFEB COc1cccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c1 20637716 CFIYVERWIVAXLJ-CJNGLKHVSA-N 318.336 2.726 30 40 DFEB O=S1(=O)C=CC(N/N=C\c2cc(Cl)cc(Cl)c2)=C1 31666982 HMXGDBGSXIDOSQ-NSIKDUERSA-N 303.170 2.700 30 40 DFEB CCCOC(C)(C)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225838083 KMFBQBFVYUJROH-UHFFFAOYSA-N 304.346 2.627 30 40 DFEB C#CC[C@@H](OC(=O)c1ccc(-n2ccnc2)nc1)c1ccccn1 195576382 LSIYEQVJVBEHNV-MRXNPFEDSA-N 318.336 2.584 30 40 DFEB CC(C)[C@H](Sc1ccc(C#N)cc1)C(=O)NC[C@@H]1CCCO1 95425879 HBUUJXRLCARLNW-HOCLYGCPSA-N 318.442 2.970 30 40 DFEB C[C@@H](Nc1cnn(C(C)(C)C)c1)C(=O)NC1(C#N)CCCCC1 97377256 VVLQWNMBEVJRNI-CYBMUJFWSA-N 317.437 2.781 30 40 DFEB Cc1ccc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)nc1 69675107 CKRFULJVZADNHS-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB CC1=C/C(=N\OC(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC1=O 16779853 GAIZDBSOMBQUOX-DTQAZKPQSA-N 300.270 2.583 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1csc(C)n1)C2 1614935865 SJJWLBXDWQQXED-INIZCTEOSA-N 305.447 2.708 30 40 DFEB Cc1ccc(C#N)c(N2CCC[C@@H](N(C)C(=O)C(C)(C)C)C2)n1 2087127003 VXJULNSROJLZGE-OAHLLOKOSA-N 314.433 2.735 30 40 DFEB COc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1 6299359 BUKLFMWIAUNZPZ-WOJGMQOQSA-N 300.387 2.801 30 40 DFEB C=CCOC[C@H]1CN(CC2CCCCC2)Cc2nnn(CC)c21 2055772311 UUVSFZIWGMFQKK-MRXNPFEDSA-N 318.465 2.980 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1C#N 100005578 CLQKOLMRHAMGIZ-CAPFRKAQSA-N 303.325 2.749 30 40 DFEB COc1ccc(-c2c(C)c(C)nc(N)c2C#N)c(OC)c1OC 20503153 IXRSMMZTGRICDW-UHFFFAOYSA-N 313.357 2.845 30 40 DFEB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1 4702945 IBSQYOATOHOAGO-OAHLLOKOSA-N 319.364 2.858 30 40 DFEB CCc1nnc(N/N=C/c2cccc(Oc3ccccc3)c2)n1N 4815241 NFOJYOBWSTUPRC-XDHOZWIPSA-N 322.372 2.793 30 40 DFEB COc1cc(NC(=O)c2ccc(C#N)cc2)cc(OC)c1OC 6640271 HATWMIKUYIRUTI-UHFFFAOYSA-N 312.325 2.836 30 40 DFEB C[C@@H](C#N)OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 7537604 TZFVPFVVNRBMQA-NSHDSACASA-N 320.776 2.647 30 40 DFEB Cn1c(SCCOc2ccc(C#N)cc2)nnc1C1CC1 12975911 TXTJDWVYXSPJSR-UHFFFAOYSA-N 300.387 2.735 30 40 DFEB Cc1cccc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c1C 22111784 MAYCELCINZZMIU-RDTXWAMCSA-N 316.401 2.903 30 40 DFEB Cn1cc(-c2nc(C(=O)OCC#Cc3ccccc3)cs2)cn1 58282049 NMNGEJVKTDZEQY-UHFFFAOYSA-N 323.377 2.752 30 40 DFEB C[C@H](OC[C@H]1CCCO1)C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665271 IXXIGVVYKKZVGH-GXTWGEPZSA-N 319.405 2.637 30 40 DFEB COc1ccc(C)cc1C(=O)N(CCC#N)Cc1cccnc1 95400061 UXPYPYYPMYATTP-UHFFFAOYSA-N 309.369 2.955 30 40 DFEB C[C@@H](CC#N)NC(=O)CCc1cc(F)ccc1Br 97107241 ZQQIWEDEXWSZPR-VIFPVBQESA-N 313.170 2.939 30 40 DFEB CC(C)(C)OC1=C[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N 104043458 JHOJRBWBQJIDGN-ABHRYQDASA-N 304.353 2.814 30 40 DFEB CN(/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc([N+](=O)[O-])cc1 408894463 QOHQVYNIVJBYLQ-OQLLNIDSSA-N 316.273 2.679 30 40 DFEB C/C(=N\Nc1c(F)c(F)c(F)c(F)c1F)c1nonc1C 408973979 SLOSFJDBYDVJNM-IJUHEHPCSA-N 306.194 2.910 30 40 DFEB CCc1cc(N2CCC(COc3cc(C#N)ccn3)CC2)ncn1 1888916667 OOSDWOSVGQNRDF-UHFFFAOYSA-N 323.400 2.601 30 40 DFEB O=C(NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 1625766 RNPHCBRPUFTNMF-UHFFFAOYSA-N 320.688 2.750 30 40 DFEB CC1(C)Cc2ccc(C(=O)NC3(C#N)CCCC3)c(O)c2O1 103520410 YECRKAXIAXWURH-UHFFFAOYSA-N 300.358 2.672 30 40 DFEB CC1=NNC(=O)[C@H]1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N 104815773 NYONHGJTTBHWMA-OLZOCXBDSA-N 321.167 2.862 30 40 DFEB Cc1nnc(=O)[nH]c1N/N=C/c1cccc(Oc2ccccc2)c1 3946846 HJTLSJWOSVLDKR-WOJGMQOQSA-N 321.340 2.712 30 40 DFEB N#CCOc1ccc(NC(=O)c2cc(-c3cccnc3)on2)cc1 42386915 VICYCIDRKKRFHC-UHFFFAOYSA-N 320.308 2.891 30 40 DFEB COc1ccc(-n2nnnc2SCc2cccc(C#N)c2)cc1 8283734 UKBMRTJSZDQVIP-UHFFFAOYSA-N 323.381 2.835 30 40 DFEB C=C(Cl)CN(C(=O)[C@@H]1COCCO1)[C@H]1CCc2ccccc21 69560748 QNPYZEGOCANSLO-HOTGVXAUSA-N 321.804 2.670 30 40 DFEB Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)C(=O)N[C@@H](C)CC#N 97047251 OTNGSRNISWYNAM-IUCAKERBSA-N 316.327 2.584 30 40 DFEB C=CCN/C(=N\[C@@H]1CCOc2ccccc21)NCc1ccccn1 73807016 RTFPPJKZCMOPIZ-QGZVFWFLSA-N 322.412 2.827 30 40 DFEB COc1ccccc1NC(=O)COc1ccc(/C=N/O)cc1 409004694 BHQSUWNFUHZWTO-LICLKQGHSA-N 300.314 2.521 30 40 DFEB N#Cc1cccc(C(=O)NC[C@@](O)(c2ccccc2)C2CC2)c1 70966018 PNXJEDCNVWRXQX-LJQANCHMSA-N 306.365 2.586 30 40 DFEB Cc1cc(F)cc(S(=O)(=O)Nc2cc(C#N)ccc2O)c1 80941416 DIICKQPLHZGRON-UHFFFAOYSA-N 306.318 2.512 30 40 DFEB CCSc1nc(N)c(C#N)c(COc2cccc(C)c2)n1 223684188 XVBKWXYASGUFBN-UHFFFAOYSA-N 300.387 2.930 30 40 DFEB CS[C@@H]1CCCC[C@H]1NS(=O)(=O)Cc1cccc(C#N)c1 96417526 DATBSZSCRDHXOC-HUUCEWRRSA-N 324.471 2.652 30 40 DFEB CCC1(CC)[C@H](OC)C[C@H]1N(C)C(=O)c1cc(C#N)cn1C 89948114 BRLNYMISOSJCAA-HUUCEWRRSA-N 303.406 2.562 30 40 DFEB COc1ccc(/C=C\C(=O)c2c(O)cc(C)oc2=O)cc1OC 6172442 GDVXNIUZGNCPOX-XQRVVYSFSA-N 316.309 2.567 30 40 DFEB CN1CCN(/N=C/c2ccc(OCc3ccccc3)cc2)CC1 369689 YKTGLPHPYRTGRT-HMMYKYKNSA-N 309.413 2.847 30 40 DFEB C=CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(C)CC2 13764206 OCDJWAGTVDPYNM-UHFFFAOYSA-N 311.433 2.529 30 40 DFEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(F)cc1 20637366 IESQYNQWYCWZTA-DOMZBBRYSA-N 306.300 2.857 30 40 DFEB CN(Cc1cccc(C#N)c1)C(=O)c1cc(=O)[nH]c2ccccc12 32461049 XHJNYGHLYNSTRI-UHFFFAOYSA-N 317.348 2.672 30 40 DFEB COc1cccc(CCNc2nnc(C)c(C)c2C#N)c1OC 52455696 ZYDFLEKMQVIPJN-UHFFFAOYSA-N 312.373 2.637 30 40 DFEB C=CCNC(=O)CSCc1cccc(Br)c1 58172673 DEAMSOSPXWKVSE-UHFFFAOYSA-N 300.221 2.985 30 40 DFEB COC(=O)c1sc2nc(C)nc(N(C)C[C@@H](C)C#N)c2c1C 58247969 ZEFNRLCRIKKVDN-QMMMGPOBSA-N 318.402 2.691 30 40 DFEB COc1ccc(/C=C/C(=O)N(CCC#N)C(C)C)cc1OC 69530511 HIIHLSWYQVUEFO-VQHVLOKHSA-N 302.374 2.868 30 40 DFEB C#CCN1CCC(C(=O)Nc2cc(Cl)cc(C)c2O)CC1 71909943 SFURLVLFWNRILB-UHFFFAOYSA-N 306.793 2.638 30 40 DFEB COc1ccc(/C(N)=N/O[C@@H](C)c2nc(C(C)C)no2)cc1 71922442 NDTREEVPUSOKLA-JTQLQIEISA-N 304.350 2.600 30 40 DFEB COC(=O)[C@H](c1cccc(C#N)c1)N1C[C@@H](C)S[C@H](C)C1 83213881 DOEUMPVGHDAKIG-JMSVASOKSA-N 304.415 2.598 30 40 DFEB N#Cc1ccc(C(=O)N2CCC[C@H]2CC(=O)c2ccccc2)nc1 85492132 CXXFYEKYAVCWMS-INIZCTEOSA-N 319.364 2.831 30 40 DFEB Cc1nc(C)c(CNC(=O)Nc2cc(C)n(CCC#N)n2)s1 95454838 RQBHOALCLIOKPG-UHFFFAOYSA-N 318.406 2.500 30 40 DFEB N#Cc1cc(Br)ccc1N[C@H]1CCC[C@H](C(N)=O)C1 96008476 VMXPHTYEEYWNPM-CABZTGNLSA-N 322.206 2.777 30 40 DFEB N#C[C@@H]1COCCN1C(=O)c1cc2c(s1)CCCCCC2 96427003 JFJAGQBQXHSUHF-CYBMUJFWSA-N 304.415 2.772 30 40 DFEB CCC(=O)N1CC[C@H](Nc2cc(C#N)ccc2C(F)(F)F)C1 97163616 IGFGJBNPQZINNN-NSHDSACASA-N 311.307 3.000 30 40 DFEB CCCNc1nn(-c2ccc(Br)cc2)nc1C#N 256048792 WFKFHPLJCLAYJP-UHFFFAOYSA-N 306.167 2.723 30 40 DFEB CC(C)c1ncc2c(n1)C[C@H]1CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565544200 FWXRLPMTRUJYGS-ZFWWWQNUSA-N 324.428 2.782 30 40 DFEB Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1cccc(C#N)c1 55649136 BVRWDMSCUCYEKI-UHFFFAOYSA-N 318.402 2.753 30 40 DFEB N#Cc1ccc(C(=O)OCCc2c[nH]nc2C(F)(F)F)cc1 58173664 SPFKVSIXUZTUMV-UHFFFAOYSA-N 309.247 2.700 30 40 DFEB CC/C(=N\Nc1nc2ccccc2c(=O)n1C)c1ccc(O)cc1 19335417 CZMKIOSBKYHIFK-HMMYKYKNSA-N 322.368 2.865 30 40 DFEB C=CCN1C(=O)S[C@@H](CC(=O)Nc2cccc(C)c2)C1=O 4488318 OTYPJFUNVDMPEV-LBPRGKRZSA-N 304.371 2.574 30 40 DFEB COc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1OC 17837012 HQGUOPYQTFSSMQ-LEBHLANCSA-N 313.353 2.963 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1sccc1C#N 89591191 XABWRMJZSPKXIP-UHFFFAOYSA-N 317.326 2.854 30 40 DFEB Cc1cc(Sc2nnc(CN3CCCC3)o2)c(C#N)c(C)n1 96483166 JFPLHHVKQZGEQY-UHFFFAOYSA-N 315.402 2.700 30 40 DFEB CCCCCCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 97960061 ZTSZNKFAFDBDQF-UHFFFAOYSA-N 300.380 2.844 30 40 DFEB C=CCn1c(C)nnc1S[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C 22082603 OTHSLVJQELNBCN-BZPMIXESSA-N 322.478 2.948 30 40 DFEB CC[C@@]1(c2ccc(C)cc2)CC(=O)N(C[C@@H](C#N)CCC#N)C1=O 152411044 MVEVAJVWUIRBTI-BEFAXECRSA-N 323.396 2.845 30 40 DFEB N#Cc1ccc(OCCOC(=O)COc2ccccc2F)cc1 22142988 NMQBXABJDAHVJW-UHFFFAOYSA-N 315.300 2.698 30 40 DFEB C=C(C)CN(CC)CCC(=O)Nc1ccc(OC)cc1OC 1878910 MQDBYDXONIDLKY-UHFFFAOYSA-N 306.406 2.930 30 40 DFEB N#Cc1ccc(NCc2cccc(NC(=O)[C@@H]3CCCO3)c2)nc1 58434593 AXAGZQXHGTZPQL-INIZCTEOSA-N 322.368 2.683 30 40 DFEB C=CCn1c(S[C@H]2CCOC2=O)nnc1C1CCCCC1 48300103 ULTDKRJLYIEXGX-LBPRGKRZSA-N 307.419 2.919 30 40 DFEB COc1cccc(C/C(O)=N/S(=O)(=O)Cc2ccccc2)c1 48594970 NXLHNZYNFALSCJ-UHFFFAOYSA-N 319.382 2.724 30 40 DFEB C[C@@H](NC(=O)COC(=O)c1cccc(C#N)c1)c1ccccc1 3509272 QYDHCIMSAYXVLD-CYBMUJFWSA-N 308.337 2.592 30 40 DFEB C#CCN1C(=O)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O 13943361 GXOJHZCPZBFNFQ-UVTDQMKNSA-N 317.366 2.763 30 40 DFEB N#Cc1ccccc1CN1CCC(CC(=O)N2CCCC2)CC1 71852352 YNGGXWDFKDTZOQ-UHFFFAOYSA-N 311.429 2.783 30 40 DFEB CC[C@@H](C)N/C(N)=N/Cc1ccc(OCc2cccnc2)cc1 72280457 QGXDOEGTRFXOEG-CQSZACIVSA-N 312.417 2.863 30 40 DFEB Cc1cc(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c(C)o1 7746578 ALTLRAIGKFHAGQ-CYBMUJFWSA-N 318.373 2.784 30 40 DFEB C[C@@H]1c2ccsc2CCN1c1ncnc2c1cnn2CCC#N 97200201 FRNFKRAIEHOIGR-LLVKDONJSA-N 324.413 2.925 30 40 DFEB N#CCCN(Cc1ccco1)C(=O)Cc1noc2ccccc12 69432726 HWKYIZKXSPJHAX-UHFFFAOYSA-N 309.325 2.906 30 40 DFEB C[C@@H](c1ccccc1Cl)N(CC(=O)NCCC#N)C1CC1 47257536 UUPOKAHUXBIPSZ-LBPRGKRZSA-N 305.809 2.895 30 40 DFEB CCn1ncc2c1CCC[C@H]2NCc1ccc(OC)c(C#N)c1 72298385 LLSAMOYRSYNYOO-MRXNPFEDSA-N 310.401 2.950 30 40 DFEB CC(/C=C\c1ccccc1)=N/NS(=O)(=O)c1ccc(N)cc1 17148085 BYOFGONJROZYIA-UULHPABUSA-N 315.398 2.636 30 40 DFEB C/C(Nc1ccccc1)=C1/C(=O)N[C@@H](Cc2ccc(F)cc2)C1=O 5498550 BWXJAOXXDHGUEN-BQGMYUGNSA-N 324.355 2.822 30 40 DFEB Cc1nc2ccccc2n1CC(=O)Nc1ccc(OCC#N)cc1 40536404 UMOCBYLONGRCFQ-UHFFFAOYSA-N 320.352 2.886 30 40 DFEB CCCCc1nc(NCCOCCO)c(C#N)c2c1CCCC2 20589862 BAJBSPQKBODFIC-UHFFFAOYSA-N 317.433 2.595 30 40 DFEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1cccc(C(F)(F)F)c1 9665798 YHVABMZUNYPYOQ-AWQFTUOYSA-N 310.279 2.933 30 40 DFEB N#Cc1nc(NCC[S@@](=O)c2ccccc2)ccc1Cl 95398038 MJVMAUVMXANODW-FQEVSTJZSA-N 305.790 2.826 30 40 DFEB N#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 2131979 BDQVJNKPHPUTAE-UHFFFAOYSA-N 312.241 2.627 30 40 DFEB N#Cc1ccccc1OCC(=O)Nc1ccc(-c2cc[nH]n2)cc1 45094691 OZKSPDWZXVXSNH-UHFFFAOYSA-N 318.336 2.966 30 40 DFEB COc1ccccc1-c1nc(C#N)c(NCCCN(C)C)o1 2333401 BAGGERWTMLYCLA-UHFFFAOYSA-N 300.362 2.585 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)OCCO2 5108630 YONONHKJVIVBRE-LBPRGKRZSA-N 324.336 2.735 30 40 DFEB N/C(=N\OCC(=O)Nc1ccc(Cl)cc1)c1ccccc1 6544673 CWSJIZBAFYTUJN-UHFFFAOYSA-N 303.749 2.616 30 40 DFEB N#Cc1cc([N+](=O)[O-])cn(Cc2cccc3ccccc23)c1=O 7534610 FHBGHMUSWYQTBW-UHFFFAOYSA-N 305.293 2.830 30 40 DFEB Cc1cccc(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c1 7605575 HXHLXHKECBCMHC-CQSZACIVSA-N 314.385 2.883 30 40 DFEB Cc1cccc(NC(=O)CCN[C@@H](C)c2ccc(C#N)cc2)n1 97034463 JQWHAYLYCVKHEN-AWEZNQCLSA-N 308.385 2.941 30 40 DFEB N#Cc1ccccc1NC(=O)CCN1CCCC[C@H]1c1cn[nH]c1 89809536 FBAUWBDITIXIDU-KRWDZBQOSA-N 323.400 2.837 30 40 DFEB Cc1ccc2nc(NCCNC(=O)C3CCC3)c(C#N)cc2c1 35289209 WLMVKUDEQXPUSK-UHFFFAOYSA-N 308.385 2.743 30 40 DFEB N#Cc1nc(SCCSCCO)ccc1C(F)(F)F 252498354 QZLNGJYWFCIRMN-UHFFFAOYSA-N 308.350 2.790 30 40 DFEB N#Cc1ccc(C(=O)Nc2cccc(N3CCOC3=O)c2)cc1 40509228 WNYFEQAHKWAWCO-UHFFFAOYSA-N 307.309 2.767 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/C1=Cc2ccccc2OC1 54278725 UPIUIFKNGAEKSG-VXLYETTFSA-N 304.305 2.744 30 40 DFEB CC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1 1403914 QIIHVPCLWJLLFI-HNNXBMFYSA-N 316.313 2.503 30 40 DFEB C/C(=N\Cc1ccncc1)c1c(O)c2ccccc2n(C)c1=O 100362635 MHAAQUJKUUNJOY-UDWIEESQSA-N 307.353 2.648 30 40 DFEB COc1ccccc1/C=N/NS(=O)(=O)c1cc(C)ccc1C 2630863 JIIOAVGFLTXQFX-GZTJUZNOSA-N 318.398 2.624 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccn2-c2cccc(C)c2)C1=O 409130577 ICBUVUOLTKKSTQ-FOWTUZBSSA-N 307.353 2.864 30 40 DFEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(O)c1 5009237 PTNNAZUZTSWPSV-UHFFFAOYSA-N 323.377 2.719 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1Cl 14109448 HDJVBTXIBQPYNC-OAHLLOKOSA-N 314.728 2.990 30 40 DFEB CC/C(=N\NS(=O)(=O)c1ccc(OC)cc1)c1cccs1 5727615 QQEGKVSFFVNQSX-FYWRMAATSA-N 324.427 2.849 30 40 DFEB CN(CCCC#N)CC(=O)Nc1ccc(OC(F)(F)F)cc1 7543659 UDKRSAUCJFZHEZ-UHFFFAOYSA-N 315.295 2.759 30 40 DFEB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(C#N)c1 7645165 FSHRALRZGNMQGK-UHFFFAOYSA-N 322.364 2.992 30 40 DFEB C[C@@](CO)(NC(=O)NCc1cccc(C#N)c1)C1CCCCC1 88483000 BTWLYVKZEMXPHN-SFHVURJKSA-N 315.417 2.689 30 40 DFEB C=C(C)COc1cccc(C(=O)N2CCC(C(=O)OC)CC2)c1 219788265 DFBRXEOOUQESQG-UHFFFAOYSA-N 317.385 2.667 30 40 DFEB Cc1ccnc(S(=O)(=O)/N=C(\O)CCc2cccc(F)c2)c1 79306273 SBATUICRIZXIFE-UHFFFAOYSA-N 322.361 2.807 30 40 DFEB N#Cc1ccccc1Oc1ccccc1C(=O)NC[C@@H](O)C1CC1 97233117 SGZUGDKBKLDUGP-MRXNPFEDSA-N 322.364 2.851 30 40 DFEB N#Cc1cc(NCCOCC2CC2)nc2ccc([N+](=O)[O-])cc12 96429448 XVMQQLPEFBHSTD-UHFFFAOYSA-N 312.329 2.853 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cnn(-c2ccccn2)c1 75144075 SHLWXETZOWYKHT-UHFFFAOYSA-N 306.285 2.791 30 40 DFEB N#Cc1c(NS(=O)(=O)c2ccccc2)sc2c1CCC2 81569465 OFRMBAKUMQXJMN-UHFFFAOYSA-N 304.396 2.909 30 40 DFEB N#Cc1c(SCC(N)=O)nc2c(c1-c1ccco1)CCCC2 42691 CBTNBMFYSGDGRR-UHFFFAOYSA-N 313.382 2.669 30 40 DFEB C#CCOc1ccc(NC(=O)N2CCC[C@H](COCC)C2)cc1 79306194 MUYUGMGPIVOGEU-HNNXBMFYSA-N 316.401 2.979 30 40 DFEB C#CCNC(=O)CSCc1coc(-c2ccc(Cl)cc2)n1 58266114 SKNQWULLNSBGNF-UHFFFAOYSA-N 320.801 2.978 30 40 DFEB N#CCN(C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1)C1CC1 58330822 RGYFLFDJHHRCAY-HNNXBMFYSA-N 315.392 2.552 30 40 DFEB N[C@H]1CCCCC[C@@H]1COS(=O)(=O)CC1CCCCC1 95469487 GRFCMBRQFHCRLF-CABCVRRESA-N 303.468 2.821 30 40 DFEB C[C@H](C#N)CNC(=O)c1c[nH]nc1-c1cccc(OC(F)F)c1 96430990 FDMAOIFUEGPNBD-SECBINFHSA-N 320.299 2.568 30 40 DFEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)CCc1ccsc1 71892482 GKESQBJSRORSCY-GFCCVEGCSA-N 317.432 2.536 30 40 DFEB CC(C)(C)c1nc(CNCCNc2ncccc2C#N)cs1 71825408 UYGSZQMFTSBHJE-UHFFFAOYSA-N 315.446 2.909 30 40 DFEB C=CCN1CCN(c2oc(-c3ccc(OC)cc3)nc2C#N)CC1 72238629 ZEOSMYRUEVMYII-UHFFFAOYSA-N 324.384 2.530 30 40 DFEB CCOc1cccc(/C=N\Nc2ccc(S(=O)(=O)O)cc2)c1 31638520 SUVUBDCISWQYPB-WJDWOHSUSA-N 320.370 2.778 30 40 DFEB N#Cc1ccc(CNCCc2cc(F)cc3c2OCOC3)cc1 78552743 NRCVLOLYSROEDP-UHFFFAOYSA-N 312.344 2.896 30 40 DFEB C#CC(C)(C)OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1 226071895 RKVNKEJLUSBFEF-GOSISDBHSA-N 302.438 2.587 30 40 DFEB CCCCNC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 169810014 DMKGEZDKRBNXSF-UHFFFAOYSA-N 317.238 2.824 30 40 DFEB C#CCOc1c2c(nc3cc(C4CCOCC4)nn13)CCCC2 19014247 UNZGBNDYPOITBN-UHFFFAOYSA-N 311.385 2.514 30 40 DFEB C=C(C)Cn1nc(C)c(CN(C)CCN2CCCCC2)c1C 19577975 BZHVYCXFELTHSK-UHFFFAOYSA-N 304.482 2.994 30 40 DFEB C=CCCC(=O)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1 585305293 WMKYYAACAUCVLX-GFCCVEGCSA-N 313.323 2.762 30 40 DFEB N#C[C@@H](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1cnn(-c2ccccc2)c1 101901452 HAZSHLLUVWTMQD-LBTBCDHLSA-N 318.380 2.765 30 40 DFEB C[C@@H]1[C@@]2(C#N)C(=N)N=C3O[C@@]1(C)O[C@H](c1ccc(F)cc1)[C@@]32C#N 102495843 DYSQFNOSUQDETD-PLEBXABZSA-N 324.315 2.689 30 40 DFEB CCc1nc2ccccc2n1CC(=O)[C@H](C#N)c1ccccn1 41493291 PWEZBTGBXAPKNK-CYBMUJFWSA-N 304.353 2.870 30 40 DFEB N#Cc1ccc(-n2cc(C(=O)c3cc(F)ccc3O)cn2)cc1 58161333 YJNDMXCEMXGZGR-UHFFFAOYSA-N 307.284 2.820 30 40 DFEB Cc1cc([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n[nH]1 84110173 FFJLEFGKXNRJRT-AWEZNQCLSA-N 300.406 2.898 30 40 DFEB Cn1ccnc1S[C@H]1CCCN(c2ccc(C#N)cc2)C1=O 97047668 ROXWNUTWCHQOLF-AWEZNQCLSA-N 312.398 2.579 30 40 DFEB COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1O 5526595 SDCCXQFESFFPBV-REZTVBANSA-N 317.732 2.974 30 40 DFEB Cc1ccc([C@@H]2CN(C(=O)NCC#Cc3ccccc3)CCO2)o1 89652639 MRQCNXZVFGKOFI-SFHVURJKSA-N 324.380 2.723 30 40 DFEB CC(=O)N1c2ccccc2C[C@H]1C(=O)Nc1ccc(F)c(C#N)c1 78478458 NXCAJAZVLYWDSH-KRWDZBQOSA-N 323.327 2.614 30 40 DFEB O=C1Nc2ccc(C(F)(F)F)cc2/C1=N/Nc1cccnc1 223747462 VXGHZXKDTCNESY-UHFFFAOYSA-N 306.247 2.869 30 40 DFEB COc1ccc([C@@H](NC(=O)CC#N)c2ccccc2OC)cc1 195567619 ADWSKNXSPPCGMD-GOSISDBHSA-N 310.353 2.823 30 40 DFEB Cn1ccnc1CCNc1ccc(Br)cc1C#N 96008429 GWNBQSOCMLJUFD-UHFFFAOYSA-N 305.179 2.709 30 40 DFEB CC1(C)OB(c2cc(C(F)(F)F)cc3[nH]ncc23)OC1(C)C 222298054 WTYDAYOWXTYIBG-UHFFFAOYSA-N 312.100 2.881 30 40 DFEB CCOc1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 32666659 FYLPLXLYOMWPJW-UHFFFAOYSA-N 302.374 2.807 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\C2(c3ccccc3)CC2)cc1 4983007 KSVOLKCMXBHEGR-AQTBWJFISA-N 314.410 2.991 30 40 DFEB COc1ccc(S[C@@H](C)C(=O)N(CCC#N)CCC#N)cc1 58342932 QEZZJHWWMXFVJN-ZDUSSCGKSA-N 317.414 2.832 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCO2 12971767 JMGMBYVIUPDDTL-UHFFFAOYSA-N 309.321 2.763 30 40 DFEB CCO[C@@H]1C[C@H](O)C12CCN([C@H](C)c1cccc(C#N)c1)CC2 249081357 ACTWXTFGLIFAMR-FHLIZLRMSA-N 314.429 2.871 30 40 DFEB C=CCNC(=O)[C@@H](C)Sc1nc(/C=C/c2cccs2)n[nH]1 14335307 SEPIWOLVMGFLNI-VQCYPWCPSA-N 320.443 2.819 30 40 DFEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1C(C)C 409357704 JMOYBNAIQJYXPW-UHFFFAOYSA-N 324.384 2.984 30 40 DFEB C=CCNC(=S)NCc1c(C)nn(-c2ccccc2)c1C 8150419 YLDZTPNFKMGKHV-UHFFFAOYSA-N 300.431 2.639 30 40 DFEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1ccc(F)cc1C#N 69876656 OMLISGIDWGZQTD-MSOLQXFVSA-N 315.392 2.673 30 40 DFEB CN(C)C(=O)CS/C(N)=N/c1ccc(Cl)c(Cl)c1 255187909 HOBNPQQTNQTXDD-UHFFFAOYSA-N 306.218 2.761 30 40 DFEB CCCCc1nnc(SCc2ccc(F)cc2C#N)n1N 79016588 HGAZPVXCLHVDSN-UHFFFAOYSA-N 305.382 2.638 30 40 DFEB CC/N=C1\S/C(=C\c2ccc(C(=O)O)cc2)C(=O)N1CC 4291598 HPBMOCKZRVMJFE-SIDRHLKMSA-N 304.371 2.697 30 40 DFEB Cn1c(C(=O)[C@H](C#N)C(=O)NC2CCCC2)cc2ccccc21 102385138 IVBXVEWQNSKLEH-AWEZNQCLSA-N 309.369 2.560 30 40 DFEB CC(C)(C)Oc1ccc(C(=O)N[C@H](C#N)[C@H]2CCOC2)cc1 95408964 VKQKJKMHCPIUGQ-DZGCQCFKSA-N 302.374 2.522 30 40 DFEB C=C1ON(C)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 105468106 XZVLHDTTZUNIOF-SJORKVTESA-N 315.394 2.961 30 40 DFEB Cc1nc(/C=C/C(=O)N(CCC#N)Cc2cccnc2)cs1 58311124 LWEWQSZORFQIGN-AATRIKPKSA-N 312.398 2.802 30 40 DFEB N#Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 3561094 XOVZLUSVDNVVSR-UHFFFAOYSA-N 309.344 2.660 30 40 DFEB COC(=O)[C@@H](C)c1c(C)nn(Cc2ccc(F)cc2C#N)c1C 95431601 GFUCTFKFGUXIBC-JTQLQIEISA-N 315.348 2.836 30 40 DFEB C[C@H]1CCCN(c2ccc(C(=O)OCC#N)cc2[N+](=O)[O-])C1 6788155 VMXWQOOPSKBFJF-NSHDSACASA-N 303.318 2.511 30 40 DFEB C[C@@H](C#N)OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 7567653 ZJMFDFDRVHYIQJ-VIFPVBQESA-N 305.721 2.778 30 40 DFEB CC/N=C(/NCCCc1nc(C)no1)N[C@@H](C)c1ccc(C)o1 95397529 RFWCTUFNVVCVEQ-LBPRGKRZSA-N 319.409 2.528 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)[C@H]1CC=CCC1)C2 96039731 LVLXDVFXLQONDM-JENIJYKNSA-N 319.445 2.943 30 40 DFEB C=CCOCc1cncc2c1CCN(C(=O)c1ccc(C)o1)C2 96189369 XLRNDVXJTDQHSB-UHFFFAOYSA-N 312.369 2.884 30 40 DFEB N#CCC[C@@H](C#N)CN1CCC[C@H](C(=O)N2CCCCCC2)C1 95395982 CURIGNMOTWNJBD-IRXDYDNUSA-N 316.449 2.545 30 40 DFEB N#CC1(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)CCC1 63477064 UJYVHOKARDGSPG-UHFFFAOYSA-N 306.749 2.677 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NC[C@@]2(CCO)CCOC2)c1 97163615 GJPYCVXKIBXLFG-CQSZACIVSA-N 314.307 2.778 30 40 DFEB N#Cc1ncn(Cc2nc3cc(C(F)(F)F)ccc3o2)c1C#N 97379847 AXGYLUFPCVTHFB-UHFFFAOYSA-N 317.230 2.835 30 40 DFEB C/N=C1/S/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N1C 5014852 DFVISKYWLKNLEH-UGCQAGLLSA-N 301.415 2.819 30 40 DFEB CCNC(=O)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21 1403295 ZAOWGPJFFHTBTR-CYVLTUHYSA-N 309.325 2.815 30 40 DFEB Cn1c(SCC#N)nnc1-c1ccc(Br)cc1 5027117 IQLJKNLZICQGNK-UHFFFAOYSA-N 309.192 2.860 30 40 DFEB Cc1ccc(C(=O)/C=C/c2c(O)c3cccnc3[nH]c2=O)cc1 5387253 YISBEHGQXMJWKD-CMDGGOBGSA-N 306.321 2.833 30 40 DFEB Cc1ccc(N(C[C@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1 380633 UTMULNNHXORQRG-INIZCTEOSA-N 317.410 2.898 30 40 DFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C)CC1 4901038 PWKONNSCKXWMNF-ZDUSSCGKSA-N 324.384 2.646 30 40 DFEB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/N=C/N(C)C 4933774 AGKDCIKIIKRPNS-RQZCQDPDSA-N 319.361 2.583 30 40 DFEB CN(C)[C@@H](CNc1ccc(C#N)cn1)c1c(F)cccc1F 75139774 PONWFSVZHMIOQT-AWEZNQCLSA-N 302.328 2.946 30 40 DFEB N#Cc1ccc(CN2CCC[C@@H](C(=O)NC3CCCCC3)C2)o1 95982826 UZMJHRODXFPFGD-CQSZACIVSA-N 315.417 2.812 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(CCN1CCCCC1)C2 96065030 BVYKXXWHWQIMRL-MOPGFXCFSA-N 322.493 2.546 30 40 DFEB CC[C@@H]1CN(CCC(=O)Nc2ccccc2C#N)CCS1 96443559 RCGDUORGMWVOIM-CQSZACIVSA-N 303.431 2.714 30 40 DFEB C[C@@H](CN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1)C(=O)O 97017819 JWGDIVLYMBALER-AWEZNQCLSA-N 322.364 2.921 30 40 DFEB COc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cc1C#N 97145249 GHBAPEXXAIDANT-UHFFFAOYSA-N 308.297 2.959 30 40 DFEB CCCOc1c(I)cc(OC)cc1C#N 225288962 ILLFNKFPMFEVIR-UHFFFAOYSA-N 317.126 2.960 30 40 DFEB CN(C)C(=O)[C@@H]1CCC[C@]12CCN(Cc1cccc(C#N)c1)C2 247996468 MPTBNYPQLYIIPM-PKOBYXMFSA-N 311.429 2.639 30 40 DFEB CCCCCCCCNC(=O)C(=O)NCc1cccc(OC)c1 408707987 UNQQPVGLQSHTAG-UHFFFAOYSA-N 320.433 2.788 30 40 DFEB N#C[C@@H]1COCCN1C(=O)CCc1cccc(Cl)c1Cl 76042346 SRLVVDFDIBXDKM-LLVKDONJSA-N 313.184 2.677 30 40 DFEB CCSCCC(=O)N1CCCN(c2ccc(C#N)cc2)CC1 53211627 FYEWFIMIISPZHK-UHFFFAOYSA-N 317.458 2.740 30 40 DFEB COC[C@](C)(NC(=O)c1sccc1C#N)c1ccccc1 79734453 LGEAHGRUDRZMMB-INIZCTEOSA-N 300.383 2.911 30 40 DFEB COCCN1C(=O)c2ccccc2N[C@@H]1c1cccc(C#N)c1 25047888 ZERDNCUKFHARNP-KRWDZBQOSA-N 307.353 2.771 30 40 DFEB C=CCSCC(=O)Nc1ccnn1CCc1ccccc1 58342174 BIMMRIQUQCWBGN-UHFFFAOYSA-N 301.415 2.984 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)c1ccc(Cn2cncn2)cc1 58357361 UROHSWIGPGUGNP-UHFFFAOYSA-N 324.306 2.517 30 40 DFEB CCN(CCC#N)C(=O)CNc1ccc(-c2nccc(C)n2)cc1 95410311 PHFIBHUIKCHYMD-UHFFFAOYSA-N 323.400 2.626 30 40 DFEB COc1ccc(/C=C/C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409409028 SQQLFIOMTSLRPF-GYTOPVQCSA-N 322.364 2.501 30 40 DFEB CC[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc(C#N)c1 89949009 KBOIDTRNFPELAF-AEFFLSMTSA-N 311.429 2.685 30 40 DFEB N#C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CCO1 65548128 HTZVZBKEMQZQMO-ZDUSSCGKSA-N 316.357 2.919 30 40 DFEB N/C(=N\Cc1ccco1)NC[C@@H](c1ccco1)N1CCCCC1 58162924 QWOJXHPGYZXSAK-HNNXBMFYSA-N 316.405 2.504 30 40 DFEB N#Cc1ccc(C(=O)NCC2CCN(C3CCCC3)CC2)cc1 23127969 MGDIOILOIBAQAU-UHFFFAOYSA-N 311.429 2.943 30 40 DFEB Cc1cccc2c1N=C(O)/C2=N\NC(=S)NCc1ccccc1 4465947 IODWSLLTPIIKSP-UHFFFAOYSA-N 324.409 2.965 30 40 DFEB CCn1ncc(Br)c1C(=O)Nc1ccc(C#N)cc1 32611329 VZXXZZZOQGHUED-UHFFFAOYSA-N 319.162 2.789 30 40 DFEB C=CCN1CC[C@]2(CN(C(=O)[C@@]3(C)CC=CCC3)C[C@H]2C)C1=O 1614934362 MFXREXLEHVBQOT-AYOQOUSVSA-N 316.445 2.616 30 40 DFEB COc1ccccc1[C@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2 3896148 RHKOURQYSNZCGE-OAHLLOKOSA-N 316.426 2.857 30 40 DFEB Cc1cc(S[C@H](C)C(=O)O)[n+]2c([nH]c3ccccc32)c1C#N 6683328 CAUUPVQSWSYRID-SNVBAGLBSA-O 312.374 2.652 30 40 DFEB C[C@H]1CCCC[C@@]12NC(=O)N(Cc1cc(C#N)ccc1F)C2=O 10537606 MPCSQODZLBAEIR-APPDUMDISA-N 315.348 2.698 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)c2ccco2)cc1Cl 2635524 KBALQBXFFWQOGI-UHFFFAOYSA-N 304.689 2.600 30 40 DFEB C=CCNC(=O)CSc1nc(C)nc2sc3c(c12)CCC3 3316813 JNWLCXOUZHHEHM-UHFFFAOYSA-N 319.455 2.883 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)NCC1CCCCC1 3374809 BDSDEJNSJOQHJY-UHFFFAOYSA-N 302.374 2.642 30 40 DFEB CCOc1ccccc1O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C 3349052 GQATXPSCABRYDK-SUMWQHHRSA-N 304.390 2.907 30 40 DFEB C=C(Br)CNC(=O)c1cccc(CN2CCCC2)c1 49450787 SIIGQFIPRHLACE-UHFFFAOYSA-N 323.234 2.921 30 40 DFEB C[C@@H]1C(c2cccs2)=[N+]([O-])[C@](C)(C(=O)c2cccs2)N1O 5477619 APRFEXFDNANUOU-YMTOWFKASA-N 322.411 2.801 30 40 DFEB Cc1ccc(N(CCC#N)C(=O)[C@H]2C[C@H]2c2cnn(C)c2)cc1 69624010 JILHYAPSJVAOOA-IRXDYDNUSA-N 308.385 2.779 30 40 DFEB COc1ccc2nc(-n3nc(SC)c(C#N)c3N)sc2c1 8715107 QRANXYXUJLTVEP-UHFFFAOYSA-N 317.399 2.666 30 40 DFEB C#C[C@H](NC(=O)Cc1c[nH]c2cccc(Cl)c12)[C@H]1CCCO1 521394282 YMBFFNILFZTNPR-DZGCQCFKSA-N 316.788 2.661 30 40 DFEB Cc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C1=C(CCCC1=O)O2 72408127 ZXDOJAZMUPBJDZ-CYBMUJFWSA-N 314.366 2.671 30 40 DFEB N#C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(F)c1 225665606 FHZRYRAFAURVRY-HRCADAONSA-N 301.342 2.905 30 40 DFEB N#Cc1cnc(N2CCc3c(cccc3C(F)(F)F)C2)cn1 528187777 ULGJZQXORSEJED-UHFFFAOYSA-N 304.275 2.930 30 40 DFEB CCc1nc(CS(=O)(=O)Cc2cccc(C#N)c2)cs1 69811336 GTMDXXKOTLJAHP-UHFFFAOYSA-N 306.412 2.692 30 40 DFEB COC(=O)c1ccccc1/N=C\C(Cl)=C(\Cl)C(=O)O 5410723 ODIYBWWTIRBXNY-UKFQCQMBSA-N 302.113 2.949 30 40 DFEB C=CCN1CCCC12CCN(C(=O)C1(C#N)CCCC1)CC2 2055822732 UMPITKAAKHKEHE-UHFFFAOYSA-N 301.434 2.713 30 40 DFEB N#Cc1cnn2c(O)cc(CSc3nc4ccccc4o3)nc12 46850370 ACSZFCQEBQUXAO-UHFFFAOYSA-N 323.337 2.740 30 40 DFEB COc1ccc(/C(C)=C/C(=O)N[C@@]2(C#N)CCSC2)cc1 79018242 AGKKWMNLANNMFP-ONOODXEBSA-N 302.399 2.614 30 40 DFEB Cc1ccc[n+]([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1 4902498 OCOMBGIZWHRXTL-ZDUSSCGKSA-O 300.338 2.699 30 40 DFEB O=S(=O)(Cc1ccccc1)/N=C(\O)CCOc1ccccc1 48594993 OFHDDQYUNDXICQ-UHFFFAOYSA-N 319.382 2.942 30 40 DFEB CNC(=NCc1ccc(OC(C)C)cc1C(F)(F)F)NC 66246738 CCRDZDRTXCHWQO-UHFFFAOYSA-N 303.328 2.787 30 40 DFEB N/C(=N\C(=O)c1ccc(F)cc1)Sc1nc2ccccc2[nH]1 4807003 KCXKSJYDGGGWTO-UHFFFAOYSA-N 314.345 2.949 30 40 DFEB C#CCOc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1 20196355 DRKCRLICIWDZSV-DEDYPNTBSA-N 324.380 2.840 30 40 DFEB N/C(=N/Cc1csc(-c2ccccc2)n1)N1CCSCC1 95948301 CWGANGPHQGVWLE-UHFFFAOYSA-N 318.471 2.674 30 40 DFEB COc1cc([C@@H]2N=C(SC)N(C)C(C)=C2C(C)=O)ccc1O 408732535 WLSZBLPKOUZPEG-HNNXBMFYSA-N 320.414 2.969 30 40 DFEB C=CCN(c1ccc(C(=O)N[C@@H](C)CCC)cc1)S(C)(=O)=O 408547358 IUPOGGIQJPAPCK-ZDUSSCGKSA-N 324.446 2.557 30 40 DFEB COc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 31777951 YWSBQMCOYBSYCS-DHDCSXOGSA-N 316.273 2.958 30 40 DFEB C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cccs1 72238167 SHGCUKOPLUPYAU-XJKSGUPXSA-N 318.442 2.858 30 40 DFEB Cc1[nH]nc(O)c1[C@@H](c1cccc([N+](=O)[O-])c1)[C@H](C#N)CC#N 4730213 WPXAZVUQSAQXCY-FZMZJTMJSA-N 311.301 2.517 30 40 DFEB N#CCC[C@@H](C#N)CN1CCCN(Cc2ccc(F)cc2)CC1 25306337 MZGHVHOIGIEBBH-KRWDZBQOSA-N 314.408 2.777 30 40 DFEB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1ccc(C#N)cc1 3232884 AALCAMPHSVEVOY-DVOMOZLQSA-N 314.385 2.656 30 40 DFEB C[C@H]1[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccc(F)cc1)O2 102718317 LKQGWGJPAHASNU-MSMFTSAESA-N 324.315 2.800 30 40 DFEB N#CCN(CC#N)CC(=O)Nc1cccc(Oc2ccccc2)c1 69967653 QIRLSRSEDKZBBW-UHFFFAOYSA-N 320.352 2.767 30 40 DFEB C[C@H]1CN(CCCNc2snc(Cl)c2C#N)C[C@H](C)O1 48554732 SSRILFDGBLTCGU-UWVGGRQHSA-N 314.842 2.579 30 40 DFEB NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(O)cc1 8844119 FFGPPBKEHOKHCW-UHFFFAOYSA-N 323.377 2.719 30 40 DFEB COc1cc(N/N=C/c2cccnc2)nc(-c2ccccc2)n1 5003450 JSEFJEZUWNBHQS-XDHOZWIPSA-N 305.341 2.993 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(Br)cc1 7277674 YEJYWGIQAYMPPK-AWEZNQCLSA-N 324.222 2.915 30 40 DFEB CCOc1ccc(C(=O)CCC(=O)N[C@@](C)(C#N)C2CC2)cc1 69707352 CIRQARVFZHMERB-SFHVURJKSA-N 314.385 2.857 30 40 DFEB C[C@@H]1CCCC[C@@H]1NCC(=O)N(C)Cc1cc(C#N)ccc1F 97096391 OVCPNVNXXJFBIZ-DYVFJYSZSA-N 317.408 2.824 30 40 DFEB CCCCCCCCCCNC(=O)C(=O)NCCCOCC 408707193 KNYCKRWBHZYQKR-UHFFFAOYSA-N 314.470 2.786 30 40 DFEB COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(F)c1Cl 642814840 ZGSLZNVTHCWFNH-UHFFFAOYSA-N 304.529 2.926 30 40 DFEB O=C(O)c1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1 50041 FPLLYXXSBMBERM-CPNJWEJPSA-N 310.353 2.972 30 40 DFEB CC(C)Cn1cnc(S(=O)(=O)/N=C(\O)C[C@H]2C=CCC2)c1 97083172 USXPBVFJMIHEQZ-LBPRGKRZSA-N 311.407 2.541 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nnc(C2CC2)s1 6578466 NGSKMJBPJKTGRH-VIFPVBQESA-N 314.370 2.693 30 40 DFEB N#CCCCn1cc(Br)cc(Br)c1=O 57839619 IZHAWRIZAKRYGX-UHFFFAOYSA-N 319.984 2.677 30 40 DFEB CCOc1ccc(/C=C/C(=O)N[C@@H](C)CC#N)cc1OCC 58137162 YGOSRWQNFPPBJV-XOVSCCBYSA-N 302.374 2.916 30 40 DFEB CC(=O)c1cccc(OCCCC(=O)N(C)C[C@@H](C)C#N)c1 58829325 JRPBALAPUPSEFB-ZDUSSCGKSA-N 302.374 2.666 30 40 DFEB Cc1c(CN[C@@H](C)c2ccc(-n3cncn3)cc2)cc(C#N)n1C 48354003 QKBPUDLRQALQSM-ZDUSSCGKSA-N 320.400 2.637 30 40 DFEB C#Cc1cccc(N(CC(=O)N(CCC#N)CCC#N)C(C)C)c1 65591317 GCWHJZTZBKDNBP-UHFFFAOYSA-N 322.412 2.539 30 40 DFEB Cc1ccsc1CN(C)S(=O)(=O)c1cccc(F)c1C#N 71921656 AECKNTIZZOMRLM-UHFFFAOYSA-N 324.402 2.888 30 40 DFEB N#Cc1cccc(OC[C@H](O)COc2cccc3[nH]ccc23)c1 95974879 WXUXGDBKIKVJGU-AWEZNQCLSA-N 308.337 2.858 30 40 DFEB C[C@](O)(C#C[C@@](O)(c1ccccc1)C(F)(F)F)C(F)(F)F 71791850 CVXQUYAMFLGBFJ-WDEREUQCSA-N 312.209 2.753 30 40 DFEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1C 408766337 BZDAQWYZQKOOGP-OVCLIPMQSA-N 317.305 2.904 30 40 DFEB O=C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(F)c1 225668765 STXLHHSOJAUSAI-OWCLPIDISA-N 304.342 2.581 30 40 DFEB Cc1cccc(/C(O)=N/S(=O)(=O)CCCC(F)(F)F)c1 96487605 VJHOCDLTWQWDID-UHFFFAOYSA-N 309.309 2.972 30 40 DFEB CCO[C@H](NC1=CC(=O)c2ccccc2C1=O)c1ccccn1 255188726 LEHLYTXQLFPAQF-SFHVURJKSA-N 308.337 2.669 30 40 DFEB C=CCOc1ccc(CN(C)[C@@H](C(N)=O)c2ccccc2)cc1 26161271 WCSSDEAHRWKRJR-GOSISDBHSA-N 310.397 2.910 30 40 DFEB N#CCN(CC#N)C(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl 89768368 XHCYFHYVRJTEPD-NWDGAFQWSA-N 308.168 2.973 30 40 DFEB CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2cccnc2)s1 1349068 JPEDPSFXIYWZNJ-UHFFFAOYSA-N 321.365 2.748 30 40 DFEB CCOC(=O)/C(C)=C\CC1=C(O)C(=O)c2ccccc2C1=O 4972268 LWNJLSGIUADIHM-NTMALXAHSA-N 300.310 2.777 30 40 DFEB COCCn1c(S[C@@H](C)C#N)nc2cc(Cl)ccc2c1=O 3437475 NSCVYBWIUQWUCD-VIFPVBQESA-N 323.805 2.700 30 40 DFEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1cn2cccnc2n1 63667527 YQTMVWOAIBVQQO-UHFFFAOYSA-N 319.368 2.652 30 40 DFEB N#Cc1ccc(-c2nc(C(=O)NCC3CCCCC3)no2)cc1 96125508 DDQADDUDJARTGD-UHFFFAOYSA-N 310.357 2.918 30 40 DFEB C=CCc1ccc(OCC(=O)Nc2cc(C)on2)c(OC)c1 5497768 VLQKCRMPVXHXGQ-UHFFFAOYSA-N 302.330 2.738 30 40 DFEB COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(Cl)nn1 5415171 GBEKFARWZHBQBA-LZYBPNLTSA-N 322.752 2.602 30 40 DFEB C[C@H](C1CC1)N(CCC#N)S(=O)(=O)c1cc(F)cc(F)c1 69599684 AIABWSWMOGNHDA-SNVBAGLBSA-N 314.357 2.668 30 40 DFEB CCOc1cc(I)cc(C#N)c1OC 225290825 JZGJTTDVCXDDAK-UHFFFAOYSA-N 303.099 2.570 30 40 DFEB CC(=O)N[C@@H]1CCCN(CC#Cc2ccc(C(F)(F)F)cc2)C1 96449207 DECHNWAOXDNPEB-MRXNPFEDSA-N 324.346 2.657 30 40 DFEB N/C(=N/OCc1ccc(Br)cc1F)C(F)(F)F 89506719 HVJBPIWMQMHCBA-UHFFFAOYSA-N 315.064 2.939 30 40 DFEB COc1cccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)c1 14164883 MJVPCGXPDRBNRU-HWPZZCPQSA-N 310.357 2.555 30 40 DFEB C=CCN(CC=C)S(=O)(=O)c1cccc(Br)c1 37383347 IJWJWRLIIQOHSD-UHFFFAOYSA-N 316.220 2.812 30 40 DFEB C/C(=N\OCC(=O)NC(C)C)c1nc2ccccc2n1C(F)F 22187958 GGFBEBCQCVIHGV-KEBDBYFISA-N 324.331 2.697 30 40 DFEB Cc1cc(Sc2nc3nc(C)cc(C)n3n2)c(C#N)c(C)n1 79112686 VUZIJEPHYKRZCE-UHFFFAOYSA-N 310.386 2.776 30 40 DFEB CCN1C(=O)/C(=N\Nc2nc3ccccc3[nH]2)c2ccccc21 103461901 HQTLKRAQQOMGBW-HKWRFOASSA-N 305.341 2.746 30 40 DFEB C=C(C)CN1CCc2cc(OC)c(OC)cc2[C@H]1CC(=O)OC 58043155 FEUIUKYFYBMFNE-OAHLLOKOSA-N 319.401 2.742 30 40 DFEB C/C(Nc1ccccc1)=C1\C(=O)N[C@H](Cc2ccccc2)C1=O 100080385 KWSXUGYAGMSUTN-VAFHRPCXSA-N 306.365 2.683 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)Nc3ccccn3)CC2)c(F)c1 58315719 VJEVUSSIGPLTIR-UHFFFAOYSA-N 324.359 2.947 30 40 DFEB Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O 13597877 XDFUBIPWNGJDHS-CXUHLZMHSA-N 301.371 2.727 30 40 DFEB C/C(=N/NS(=O)(=O)c1ccc(C(C)C)cc1)c1ccncc1 15934527 DFCQTRNMRLFSCW-AQTBWJFISA-N 317.414 2.908 30 40 DFEB CN1CCN(C(=O)NCc2cccc(C#N)c2)Cc2ccccc21 69279691 UVGNYYACQLJOOL-UHFFFAOYSA-N 320.396 2.720 30 40 DFEB COCCn1nc(C)c(CNc2ccc(C#N)cc2F)c1C 69696685 PHMJSGNARVBXLZ-UHFFFAOYSA-N 302.353 2.769 30 40 DFEB C[C@H]1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1 71842066 WIVIYJUEPVCYQT-AWEZNQCLSA-N 310.401 2.542 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(F)cc2)C1=O 409132699 JTWAHEDNBDTEII-RVDMUPIBSA-N 311.316 2.695 30 40 DFEB CCOCCNC(=O)c1cccc(COc2ccccc2C#N)c1 79351919 NVXZBYLVSZIMBX-UHFFFAOYSA-N 324.380 2.904 30 40 DFEB C=CCNC(=O)[C@@H](CC(C)C)NC(=O)NCc1ccc(C)cc1 32907389 PFVOAMSPHABGTG-MRXNPFEDSA-N 317.433 2.511 30 40 DFEB CC(C)(C)OC(=O)N1CC[C@@]2(c3cccc([N+](=O)[O-])c3)O[C@@H]2C1 146992299 GKZOGRFVJHSDBV-CJNGLKHVSA-N 320.345 2.830 30 40 DFEB CCN(C)c1ccc(/C=C/c2nc(C(=O)O)ccc2C#N)cn1 390833699 LRLXGVSEIMAVRU-QPJJXVBHSA-N 308.341 2.673 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2sccc2C)c1 3474409 KSQGJHKJOIMFAT-OQLLNIDSSA-N 308.428 2.986 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(-n2cncn2)cc1 32935537 ZJFLAWBEFJMAPJ-UHFFFAOYSA-N 320.312 2.659 30 40 DFEB CC(=O)c1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)cc1 97141958 VGWMKQWUSLQCPK-UHFFFAOYSA-N 320.348 2.664 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C2\CC[C@@H]3CC[C@@H]2O3)c([N+](=O)[O-])c1 104278963 MIKAQBGDLKPQNF-PEUPELOKSA-N 306.278 2.612 30 40 DFEB C[C@](CC(=O)Nc1sccc1C#N)(C(=O)O)c1ccccc1 13255790 OVYCTMMBLICGEC-MRXNPFEDSA-N 314.366 2.991 30 40 DFEB N#Cc1cccc(S(=O)(=O)Nc2ccnn2C2CCCC2)c1 66241907 MCCKTXNXZHSSBI-UHFFFAOYSA-N 316.386 2.671 30 40 DFEB COc1ccccc1CNC(=O)[C@H](C)O/N=C/c1ccccc1 15366758 CZRZJGOULGHQPZ-PVGUKEHMSA-N 312.369 2.751 30 40 DFEB Cc1ccc(OCCCC(=O)N[C@@]2(C#N)CCSC2)cc1C 96445255 GFXOOJMHXQJDFJ-QGZVFWFLSA-N 318.442 2.978 30 40 DFEB N#Cc1cc(C=O)ccc1N1CCN(Cc2ccccc2)CC1 63110846 WQKNBMIUPYNYPW-UHFFFAOYSA-N 305.381 2.693 30 40 DFEB C=CCSCC(=O)Nc1ccc(-c2nc(C)cc(=O)[nH]2)cc1 69454311 BDLXPJBOPRBIMX-UHFFFAOYSA-N 315.398 2.603 30 40 DFEB C[C@@H](O/N=C(/N)C(F)(F)F)c1nnc(-c2cccs2)o1 89506910 QWORKDPSNCMRNJ-RXMQYKEDSA-N 306.269 2.710 30 40 DFEB C[C@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CC[C@@H]1O 573717338 FKMSGSJZVRTYFF-HZMBPMFUSA-N 301.777 2.967 30 40 DFEB N#Cc1ccc(S(=O)(=O)CCSCc2ccco2)cc1 96450922 BYYNRMRXFWBLGP-UHFFFAOYSA-N 307.396 2.858 30 40 DFEB N#C/N=C(/SCc1ccccc1)SCN1C(=O)CCC1=O 480047 SSVPJNFBYZZPPN-PEZBUJJGSA-N 319.411 2.597 30 40 DFEB CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)C(F)(F)F 13408098 FRDPGABUWLOZIP-NVMNQCDNSA-N 322.670 2.802 30 40 DFEB C=CCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1 1793476 PPHIDQQNKMYWOJ-QINSGFPZSA-N 312.394 2.821 30 40 DFEB C=C(C)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 9501596 CMPODUOIFICAPD-CQSZACIVSA-N 323.190 2.792 30 40 DFEB C#CCn1/c(=N/C(=O)c2ccco2)sc2cccc(F)c21 100877841 VAGZMVZMYCISQW-ICFOKQHNSA-N 300.314 2.809 30 40 DFEB N#Cc1ccc(NC(=O)NCC[C@@H]2C(=O)Nc3ccccc32)cc1 32779411 QGIIVEWRRYOYKJ-HNNXBMFYSA-N 320.352 2.806 30 40 DFEB C[C@H]1CCCC[C@H]1NC(=O)CO/N=C(\N)c1ccc(Cl)cc1 21585838 XBKYOLQCOVKIPI-SMDDNHRTSA-N 323.824 2.672 30 40 DFEB CCOc1ccc(/C=N/N=C(\N)c2ccccn2)c(OCC)c1 6758774 WYRFRTGRXNMPKM-UDWIEESQSA-N 312.373 2.618 30 40 DFEB C/C(NCc1ccccc1)=C1/C(=O)O[C@@H](c2ccccc2)C1=O 101153678 MDMOMUAQULNEQK-ZUTYSQTGSA-N 307.349 2.917 30 40 DFEB Cc1cc([C@@]2(C)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)c(C)o1 58201606 SCKMWOXHLYKNBC-GOSISDBHSA-N 323.352 2.735 30 40 DFEB N#Cc1cccc(S(=O)(=O)N[C@@H](c2ccccc2)C2CC2)c1 10677547 PRHLRVZTFYVNSN-KRWDZBQOSA-N 312.394 2.988 30 40 DFEB COC(=O)c1cccc(CO/N=C/c2cccc([N+](=O)[O-])c2)c1 24522824 RUHKEOPGDJBOLP-LICLKQGHSA-N 314.297 2.932 30 40 DFEB COc1cccc(OC)c1CC(=O)N[C@H](C#N)c1ccsc1 95410555 HKSBQNIFTLELRC-CYBMUJFWSA-N 316.382 2.689 30 40 DFEB C[C@H]1CCCC[C@@H]1NCC(=O)N(C)Cc1cc(C#N)ccc1F 97096392 OVCPNVNXXJFBIZ-GUYCJALGSA-N 317.408 2.824 30 40 DFEB Cc1ccn(Cc2cc(Cl)cc3c2OCOC3)c(=O)c1C#N 97141176 YWSOKNUNUWTRNC-UHFFFAOYSA-N 316.744 2.597 30 40 DFEB CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@H]2c2cccc(C#N)c2)c[nH]1 89984836 QUVBXXAJBNVAAJ-LSDHHAIUSA-N 323.352 2.805 30 40 DFEB COc1cc(C(=O)O[C@H]2CCCC[C@H]2C#N)cc(OC)c1OC 78612059 MRSQRTKPPVLUBC-AAEUAGOBSA-N 319.357 2.952 30 40 DFEB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225793968 UNCBAFBJUWTVOJ-QGZVFWFLSA-N 318.373 2.873 30 40 DFEB N#Cc1cncc(N2CCCC[C@@H]2c2nc3ccccc3[nH]2)n1 578758208 ZNCJVBRGJWVFRC-OAHLLOKOSA-N 304.357 2.956 30 40 DFEB Cc1c(/C=N/Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 5360477 NSZYPYICOFKEOL-CPNJWEJPSA-N 306.369 2.930 30 40 DFEB CCn1ncc(/N=C/c2cnn(C)c2)c1C(=O)Nc1ccccc1 2788496 UJJAIYIGUQGFBZ-GIJQJNRQSA-N 322.372 2.639 30 40 DFEB Cc1ccc(C2=[N+]([O-])[C@@](C)(C(=O)c3ccccc3)N(O)[C@@H]2C)cc1 7813306 PSJLXYQWUHYODV-KUHUBIRLSA-N 324.380 2.987 30 40 DFEB N#Cc1cccc(CN2CCN(C(=O)c3ccccc3)CC2)c1 23673222 QUWPBVGNRBIWAM-UHFFFAOYSA-N 305.381 2.516 30 40 DFEB N#Cc1cccnc1NCc1ccc(Cn2ccccc2=O)cc1 57141001 LKMZEMXBTLCDEH-UHFFFAOYSA-N 316.364 2.775 30 40 DFEB Cc1cccc(O[C@H](C)c2ccnc3nc(/N=C/N(C)C)nn23)c1 100912174 MPRLVLNLKOWRER-OTGIAGGSSA-N 324.388 2.794 30 40 DFEB N#Cc1ccc(NC(=O)CCCNC(=O)c2cccs2)cc1 12910770 VIXNTHVONDTING-UHFFFAOYSA-N 313.382 2.768 30 40 DFEB C[C@H](O)c1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1 13097391 XJEYFQMCINCFES-LBPRGKRZSA-N 320.352 2.600 30 40 DFEB N#CCOc1ccccc1/C=C1/N=C(c2ccccc2)OC1=O 408816332 JIQBOQVNLQLQEK-NTCAYCPXSA-N 304.305 2.933 30 40 DFEB N#C[C@H](NC(=O)COCc1ccccc1)c1ccc(F)cc1F 68418134 PDSXRCUDNBZEHN-INIZCTEOSA-N 316.307 2.862 30 40 DFEB N#Cc1cc(NC[C@]2(CCO)CCOC2)ccc1C(F)(F)F 97145144 POYBMSLCCWBYGV-AWEZNQCLSA-N 314.307 2.778 30 40 DFEB CCCN(C)C[C@@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 72304799 MCCDZOGYKIEDPT-HNNXBMFYSA-N 300.406 2.754 30 40 DFEB C#CCOC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)nc1C 73635691 NAJATIZCPWJAQW-UHFFFAOYSA-N 310.140 2.673 30 40 DFEB CCO[C@H]1C[C@H](O)C12CCN(c1c(Cl)cccc1C#N)CC2 96429563 DUICEMLAXZSIAJ-GJZGRUSLSA-N 320.820 2.968 30 40 DFEB N#CC1(C#N)[C@H](c2ccco2)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3 4127234 BVDKVZYFFOFXQL-WRFANHODSA-N 322.324 2.788 30 40 DFEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)Nc1nonc1N2 12321117 DVLXETGQRNLSJZ-CYBMUJFWSA-N 300.293 2.795 30 40 DFEB C=CCOc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1 12351550 LLEUDAJPBFQTRL-CQSZACIVSA-N 321.373 2.772 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1Cl)C(=O)NCc1ccco1 42297961 IBFHIZXRDGPOQR-JTQLQIEISA-N 304.733 2.888 30 40 DFEB CC(=O)NCc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1 23298052 YLUVGIRXELFWGB-UHFFFAOYSA-N 308.337 2.551 30 40 DFEB CC(/C=C\c1ccccc1)=N\NS(=O)(=O)c1ccc(N)cc1 8581529 BYOFGONJROZYIA-NVQDTVFLSA-N 315.398 2.636 30 40 DFEB Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c(C)c1 3216466 RHNAGRBESXVLLM-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB C=CCNc1ncnc2ccc(I)cc12 1911094 KEVZKBZXDFAMFC-UHFFFAOYSA-N 311.126 2.832 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/C[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 2066013 GKJPQYJXPCIVIY-INQNZLQJSA-N 315.285 2.656 30 40 DFEB N#CCCN(CCC#N)C(=O)CCCC(=O)c1ccc(F)cc1 58426112 SVXSBLPYVBDRQP-UHFFFAOYSA-N 315.348 2.835 30 40 DFEB COc1ccc(CNC(=O)NCC#Cc2ccccc2)cc1F 83953161 SVPQQYJDFBELQV-UHFFFAOYSA-N 312.344 2.685 30 40 DFEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(-n2cncn2)cc1 5245889 BLORMPRKQQLVTB-ZDUSSCGKSA-N 317.352 2.630 30 40 DFEB C=CCN1C(=O)S[C@H](CC(=O)Nc2cccc(C)c2)C1=O 4488317 OTYPJFUNVDMPEV-GFCCVEGCSA-N 304.371 2.574 30 40 DFEB Cc1noc([C@H]2CCCN(c3nc4c(cc3C#N)CCCC4)C2)n1 91455058 PVGKHPJDJDHEBB-AWEZNQCLSA-N 323.400 2.908 30 40 DFEB COC(=O)[C@H](C)c1c(C)nn(Cc2ccc(F)cc2C#N)c1C 95431600 GFUCTFKFGUXIBC-SNVBAGLBSA-N 315.348 2.836 30 40 DFEB COc1cc(/C=N/c2cccnc2)ccc1O[C@@H](C)C(=O)O 409015253 AZUMZWWSXFHZFC-KECVIQKOSA-N 300.314 2.693 30 40 DFEB C=C(C)[C@@H](NC(=O)c1ccn(C)c(=O)c1)c1ccc(F)c(F)c1 186064686 FSAFEYROPPNJCJ-MRXNPFEDSA-N 318.323 2.711 30 40 DFEB N#Cc1ccc(CN[C@H](Cn2cncn2)c2ccccc2)cc1 77404554 JZXCRVNGZYVIMK-GOSISDBHSA-N 303.369 2.681 30 40 DFEB CO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225793995 FQYGTCQAFZFWOP-KRWDZBQOSA-N 318.373 2.873 30 40 DFEB COCCN(C(=O)[C@H]1COc2ccccc21)c1ccc(C#N)cc1 96425382 SWILRPLAOPTLQM-KRWDZBQOSA-N 322.364 2.714 30 40 DFEB NC(=O)[C@]1(c2ccccn2)O[C@@H]1c1ccc(C(F)(F)F)cc1 162537 JJCOKAXGWVWSDZ-TZMCWYRMSA-N 308.259 2.553 30 40 DFEB CCOc1cc(C#N)ccc1OCC(=O)N1CCCC[C@H]1C 6126596 HMCAHAKUTVRQGE-CYBMUJFWSA-N 302.374 2.737 30 40 DFEB Cc1cc(C)n(/C(=C\N(C)C)C(=O)c2cccc([N+](=O)[O-])c2)n1 8873578 OREOIQFVTZZEMH-GDNBJRDFSA-N 314.345 2.651 30 40 DFEB CC(=O)c1cccc(OCC(=O)N[C@@H](C#N)C2CCCCC2)c1 72313181 GIVUNFRLVDBPMF-KRWDZBQOSA-N 314.385 2.857 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NCCC(=O)NC1CCCCC1 54124967 ZFMRWCSBSLUQMR-UHFFFAOYSA-N 316.361 2.717 30 40 DFEB COc1n[nH]c(/N=C(\O)c2ccc(F)cc2C(F)(F)F)n1 97233780 OEBKGCHPKFWLFB-UHFFFAOYSA-N 304.203 2.608 30 40 DFEB COc1ccccc1C(=O)O/N=C(\N)c1ccc(Cl)cc1 8572452 GFZAVZGDAJQJMS-UHFFFAOYSA-N 304.733 2.826 30 40 DFEB CC/N=C1\S[C@H](CC(=O)Nc2cccc(C)c2)C(=O)N1CC 100626343 YITOJYHEPSSXCQ-VLUKHXRESA-N 319.430 2.663 30 40 DFEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccccc2F)CC1 100987004 PVJIMJVUYIAZIX-YJCKEEKTSA-N 303.381 2.576 30 40 DFEB CCOc1ccc(OCCSc2ncc(C#N)c(N)n2)cc1 7046174 PQJVUKDZHIKKJW-UHFFFAOYSA-N 316.386 2.500 30 40 DFEB C[C@H](c1cccc(C#N)c1)N1CCO[C@H](COCC2CC2)C1 225458132 QDEUYYIOKFPOAP-KDOFPFPSSA-N 300.402 2.747 30 40 DFEB N/C(=N\O)c1cn(CCOc2ccc(F)cc2)c2ccccc12 98086691 NOWFNROTOZNLBM-UHFFFAOYSA-N 313.332 2.954 30 40 DFEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2cccnc2)S1 7276546 DNGWHQGKFCUNQZ-ZROIWOOFSA-N 311.366 2.982 30 40 DFEB C#CCn1/c(=N/C(=O)c2ccco2)sc2cccc(OC)c21 100910073 UGXPLHVCKJGHAY-MSUUIHNZSA-N 312.350 2.679 30 40 DFEB CC(C)CS(=O)(=O)/N=C(\O)[C@@H]1SCCc2ccccc21 76910388 VUDBROKFGTZWDT-CYBMUJFWSA-N 313.444 2.959 30 40 DFEB N#CCN(Cc1ccccc1)C(=O)COc1ccc(F)cc1F 58267934 ZURDUTIILOWPHD-UHFFFAOYSA-N 316.307 2.896 30 40 DFEB Cc1ccc2c(C)nc(N/C(N)=N/C(=O)c3ccccc3)nc2c1 17027802 TZFZNJKEMHNUFJ-UHFFFAOYSA-N 319.368 2.814 30 40 DFEB Cc1ccc2nc([C@@H]3CCCN(c4nccnc4C#N)C3)[nH]c2c1 97081872 BYIBKUDJLXVPJI-CYBMUJFWSA-N 318.384 2.917 30 40 DFEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12 6492942 VJFMSYZSFUWQPZ-MTZMYHNQSA-N 310.397 2.870 30 40 DFEB biogenic N#Cc1nccnc1N1CCc2cccc(C(F)(F)F)c2C1 528222400 WOAVRXNDWBSCEN-UHFFFAOYSA-N 304.275 2.930 30 40 DFEB CCn1nccc1[C@@H]1OCCC[C@H]1CNc1ccc(C#N)nc1 585091635 BGHATTQPJVDKPF-SUMWQHHRSA-N 311.389 2.749 30 40 DFEB Cn1ccnc1[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 29067999 MHSUOOACPNCWPA-KRWDZBQOSA-N 316.364 2.811 30 40 DFEB Cc1nnc(NCc2ccc(N3CCCCC3)nc2)c(C#N)c1C 52314779 MPBAPXCWKXTXID-UHFFFAOYSA-N 322.416 2.963 30 40 DFEB CCOc1cc(C#N)ccc1OCc1occc1C(=O)OC 32898778 UVZWHYIYIVUFKG-UHFFFAOYSA-N 301.298 2.916 30 40 DFEB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(C#N)cc1 13063041 SQIAVMFXNXYYTO-BETUJISGSA-N 300.358 2.505 30 40 DFEB Cn1ncc(C#N)c1NC(=O)Cc1ccc(Cl)c(Cl)c1 32865889 PMRDLRUDROWXJA-UHFFFAOYSA-N 309.156 2.780 30 40 DFEB CCCc1noc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122419 ARXZKJGEBPUZEX-HNNXBMFYSA-N 324.384 2.914 30 40 DFEB CC(C)(C#N)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 42127816 LAFXBDGYCUVQHG-UHFFFAOYSA-N 323.799 2.673 30 40 DFEB CC(=O)C(C(=O)Nc1ccc(C)cc1)=C1SC(C(=O)O)S1 62716060 CZJCUZHHTHRGRJ-UHFFFAOYSA-N 323.395 2.625 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)c1cccc([N+](=O)[O-])c1 69739715 MERLJFHKUQUXAV-UHFFFAOYSA-N 310.313 2.546 30 40 DFEB CCc1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)c([N+](=O)[O-])c1 75139493 ZPFWCLBEJSBAAF-MRXNPFEDSA-N 319.361 2.590 30 40 DFEB C#CCN(C(=O)c1ccc2nc(S)oc2c1)c1nccs1 76093753 OBMRJSKWLCVILZ-UHFFFAOYSA-N 315.379 2.853 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)N[C@H]2CSc3ccccc32)c1 95398425 YPIWCMYQAPGGEL-HNNXBMFYSA-N 322.389 2.570 30 40 DFEB C=CCO[C@H]1CCN(Cc2nccn2C)[C@H]1Cc1ccccc1 96069921 NFTWHPRCKOYYAN-ROUUACIJSA-N 311.429 2.808 30 40 DFEB CN/C(N)=N/CC(C)(C)Sc1ccc(Br)cc1 97009525 DLHYESHCKAFOQG-UHFFFAOYSA-N 316.268 2.854 30 40 DFEB C=CCn1/c(=N/C(=O)C2CC2)sc2cc(NC(C)=O)ccc21 100517788 WSDSCFYYVQNFLZ-VLGSPTGOSA-N 315.398 2.685 30 40 DFEB CCCCCCCCCCS(=O)(=O)N(CC)CC(=O)O 100921991 LNISTUTYPOSYKL-UHFFFAOYSA-N 307.456 2.863 30 40 DFEB Cc1n[nH]c(=S)n1/N=C/c1cc(O)ccc1Br 2789812 WTYJNLCNZJBWRV-LFYBBSHMSA-N 313.180 2.599 30 40 DFEB COCCOC(=O)CSc1nc2cc(C)ccc2cc1C#N 4125256 TYUFJBKCRDPQIU-UHFFFAOYSA-N 316.382 2.697 30 40 DFEB N#CCc1ccc(OCC(=O)NCC2(c3ccccc3)CC2)cc1 42106908 DWIIIFBBYYXBPW-UHFFFAOYSA-N 320.392 2.979 30 40 DFEB CCCC[C@]1(CCS)C(=O)N=C(Nc2ccccc2)NC1=O 4775662 BRAHRSCDTOEAKQ-UHFFFAOYSA-N 319.430 2.607 30 40 DFEB Cc1cnccc1NS(=O)(=O)c1cccc(Cl)c1C#N 72283440 YZDIRRYFYBPSQQ-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB CC(C)N(C)C1CCN(C(=O)Nc2cccc(C#N)c2)CC1 44979990 HWMFKICZHKKGKS-UHFFFAOYSA-N 300.406 2.895 30 40 DFEB N=C1S/C(=C\c2ccc(O)cc2O)C(=O)[C@@H]1c1nccs1 108057575 JDLGCZOOMNRUMM-NANCZRHCSA-N 318.379 2.972 30 40 DFEB Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)n1C1CC1 7617318 VZNNNSOYXWNYBL-UHFFFAOYSA-N 313.386 2.524 30 40 DFEB CCCCc1nc(CSc2nnc(C)c(C)c2C#N)no1 97237189 XYJZHTQWXAFWPR-UHFFFAOYSA-N 303.391 2.983 30 40 DFEB C=C(C)CNC(=O)Nc1cccc(C)c1C(=O)N1CCCC1 156505290 FCHHHSQMHGJGJD-UHFFFAOYSA-N 301.390 2.929 30 40 DFEB O=c1[nH]c2ccc(/N=C/c3cc4c(cc3Cl)OCO4)cc2[nH]1 5582735 SHMALCRHWNFFOQ-UBKPWBPPSA-N 315.716 2.989 30 40 DFEB CCOC(=O)/C(=N/Nc1ccc(Cl)cc1Cl)C(C)=O 3157170 DEVRAPNAMQSVDB-LFIBNONCSA-N 303.145 2.913 30 40 DFEB CCN/C(=N/S(=O)(=O)c1ccccc1C)c1ccccc1 17288305 QTQHDADDHBSPNM-UHFFFAOYSA-N 302.399 2.740 30 40 DFEB N#CCN(Cc1ccccc1)S(=O)(=O)c1cc(F)cc(F)c1 40555882 BEUIEHLILKAKHS-UHFFFAOYSA-N 322.336 2.679 30 40 DFEB COC(=O)c1ccc(/C=N/N=C/c2ccc(C(=O)OC)cc2)cc1 3269467 QBZIJUJCGHDXJD-AYKLPDECSA-N 324.336 2.713 30 40 DFEB COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc(Cl)c1O 5910744 BNYLRVDDGVANLE-WDZFZDKYSA-N 319.748 2.569 30 40 DFEB N#Cc1ncn(-c2ncnc3scc(-c4ccccc4)c23)n1 14272078 ZBUWZGAAEGPSHF-UHFFFAOYSA-N 304.338 2.811 30 40 DFEB N#CC1(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)CCCC1 24439706 PGHIIYZRAFVBKE-UHFFFAOYSA-N 311.385 2.945 30 40 DFEB CC(C)(CNC(=O)CCc1ccc(C#N)cc1)N1CCCCC1 41797987 DCQNTCXMEWKEKE-UHFFFAOYSA-N 313.445 2.872 30 40 DFEB Cc1noc([C@@H](C)N2CCCN(c3ccccc3C#N)CC2)n1 48374350 OCUAIKQGGBRYFZ-CYBMUJFWSA-N 311.389 2.523 30 40 DFEB COC(=O)[C@@H](CNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1 69592025 OKBSLABRTPUWBG-KRWDZBQOSA-N 322.364 2.553 30 40 DFEB CC(=O)O[C@@H]1c2occ(C)c2[C@H]2C=C(CC[C@@H]3O[C@]31C)C(=O)O2 71404292 YLGLAOLTWCNDOX-DJZPMSPPSA-N 318.325 2.668 30 40 DFEB biogenic,in-vitro CC(C)(C)C(=O)NCCC(=O)N(CCC#N)c1ccc(F)cc1 78778733 WREJFMPCKOYNGY-UHFFFAOYSA-N 319.380 2.625 30 40 DFEB COCCC1(CNC(=O)N[C@@H](C)c2ccc(C#N)cc2)CC1 89904746 UFIZFQPBNZIHAZ-ZDUSSCGKSA-N 301.390 2.735 30 40 DFEB CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)c1cc(C(C)C)n(C)n1 95406064 FAPHGBGBLOTFHT-LLVKDONJSA-N 315.439 2.613 30 40 DFEB CCN(c1ccncc1)S(=O)(=O)c1cccc(Cl)c1C#N 95433382 SJSLQPLDPFLGRO-UHFFFAOYSA-N 321.789 2.822 30 40 DFEB O=C(Nc1cccc(C#Cc2ccccn2)c1)N[C@H]1CCC[C@@H]1O 96415993 HVHUJOOUETUPQI-ROUUACIJSA-N 321.380 2.516 30 40 DFEB N#CCOc1cccc(CNC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1 96440246 JETWDNQBLYYYPZ-IYBDPMFKSA-N 311.385 2.697 30 40 DFEB CC/N=C(/N[C@@H]1C[C@H]1C)N(C)Cc1csc([C@@H](C)OC)n1 97021558 DSQMFQCEVTZCLS-NQBHXWOUSA-N 310.467 2.656 30 40 DFEB CC1=CC(=O)/C(=C(/C)Nc2cc(C)nn2-c2ccccc2)C(=O)O1 101406595 KGVVIUKAYUZRAD-GHRIWEEISA-N 323.352 2.896 30 40 DFEB N/C(=N\c1cccc2c(O)cccc12)Nc1ncccc1[N+](=O)[O-] 225243863 YAYXKUOIHIEITN-UHFFFAOYSA-N 323.312 2.907 30 40 DFEB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(C#N)cc3)C2=O)cc1 409253497 VDCAYIHSOCTGMF-LICLKQGHSA-N 317.348 2.960 30 40 DFEB CC1(C)OB(c2cccc3c2OCC2(CC2)CO3)OC1(C)C 687769132 YQKMXOZCVYGWEO-UHFFFAOYSA-N 302.179 2.537 30 40 DFEB CN(Cc1cccc(C#N)c1)C(=O)Nc1nnc(C2CC2)s1 43359626 ZQOAGFPGOBZKAX-UHFFFAOYSA-N 313.386 2.951 30 40 DFEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(Cl)c1)[C@H]1C=C[C@H]2CC1 105644764 OISCOFOGJPTHLH-YCJUXAPISA-N 314.772 2.871 30 40 DFEB COc1ccc(CN/N=C(\C)c2c(O)cccc2O)cc1OC 20196817 ZHPOOYGITHRXFN-YBFXNURJSA-N 316.357 2.629 30 40 DFEB CC(C)Oc1ccc(C#N)cc1NC(=O)N(C)C[C@H]1CCCO1 69036990 HCNIYDSNTIXYNF-CQSZACIVSA-N 317.389 2.988 30 40 DFEB CC(C)(C)n1cc(C#N)c(NC(=O)NCc2cccc(F)c2)n1 75110852 LPZOZHJOJSZWNL-UHFFFAOYSA-N 315.352 2.971 30 40 DFEB N#Cc1csc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCSC2)c1 96460070 QIJZAAWKDMXFSN-STQMWFEESA-N 322.455 2.746 30 40 DFEB Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2C#N)nc1 69675103 KKYWVEXBZRPRLW-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB COc1cc(OC)cc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2)c1 103504220 TXNJZOYYRBXNOA-INIZCTEOSA-N 324.336 2.665 30 40 DFEB Oc1ccccc1/C=N/NC(=S)N[C@H]1CCc2ccccc21 16919353 IRDJTJSJVKIYOP-LZNAANCOSA-N 311.410 2.878 30 40 DFEB C=CCn1ncc(CN(CCN(C)C)Cc2ccc(C)o2)c1C 19216494 FPICCIUQKZVTBF-UHFFFAOYSA-N 316.449 2.843 30 40 DFEB C=CCNC(=O)Cc1csc(NC(=O)Nc2ccccc2)n1 16837694 BDZANSADHPWEIO-UHFFFAOYSA-N 316.386 2.632 30 40 DFEB CC(C)C[C@@H]1COCCN1C(=O)NCc1cccc(C#N)c1 73041678 YXGGMDMMBGSYGA-MRXNPFEDSA-N 301.390 2.515 30 40 DFEB N#Cc1ccc(COC(=O)c2cccnc2N2CCCC2)cc1 32740482 ZANZKXXXLPRDEH-UHFFFAOYSA-N 307.353 2.910 30 40 DFEB C=C(C)[C@H](O)[C@@H](OCC)c1c(OC)ccc2ccc(=O)oc12 1649877 GDLSTIJVZWVVPB-RDJZCZTQSA-N 304.342 2.816 30 40 DFEB biogenic,in-vitro CCOc1ccc(Oc2cc(CN/C(=N/C)NC)ccn2)cc1 58289329 WAFCPHILSWOUAZ-UHFFFAOYSA-N 314.389 2.567 30 40 DFEB CC/N=C1\S/C(=C/c2ccc(C(=O)OC)cc2)C(=O)N1CC 102944403 IXXAUMWPRYLRFP-WYCZAELTSA-N 318.398 2.785 30 40 DFEB COc1ccccc1[C@H](O)CNc1c(F)cc(C#N)cc1F 58341766 RIQVLNIQFJJYCI-CQSZACIVSA-N 304.296 2.991 30 40 DFEB Cc1cc(S(=O)(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)ccc1F 96013470 IPICZIZRELOTMO-ABAIWWIYSA-N 310.394 2.885 30 40 DFEB CC(=O)Nc1cccc(N[C@H](C)C(=O)Nc2ccccc2C#N)c1 7224604 PHDXDOONSARUAS-GFCCVEGCSA-N 322.368 2.956 30 40 DFEB C/C(=N\N=c1\sc2ccccc2n1C)c1csc(N)n1 96288988 WIXGBVWBWWATEB-IUIJUMGXSA-N 303.416 2.603 30 40 DFEB Cc1ccc(OCC(=O)N(CCC#N)Cc2ccccn2)cc1 69950410 FDSGAHKCSCEYHG-UHFFFAOYSA-N 309.369 2.711 30 40 DFEB CC(C)n1cc(C#N)c(NC(=O)NC[C@H](C)c2nccs2)n1 97113463 ZFCSDBUKYAVZEU-JTQLQIEISA-N 318.406 2.717 30 40 DFEB C[C@H](C[C@@H](O)c1ccco1)Nc1ccc([N+](=O)[O-])c(C#N)c1 97145113 CEQAIKFYANBQCN-QMTHXVAHSA-N 301.302 2.984 30 40 DFEB C[C@H](CC#N)Sc1ccccc1NCCCS(C)(=O)=O 95967147 MRZMZXLHFMXWSZ-GFCCVEGCSA-N 312.460 2.927 30 40 DFEB CN(C)C(=NCCc1ccc(Br)s1)N(C)C 95948302 DUPMXUIMUCFYDR-UHFFFAOYSA-N 304.257 2.532 30 40 DFEB N#Cc1ccc2c(c1)CN(C(=O)c1cccnc1)[C@H]2c1cnco1 96086963 KVPFUNVCXTXXCR-QGZVFWFLSA-N 316.320 2.687 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1 84475255 NWTLPPHVKCEPOC-DYEKYZERSA-N 319.371 2.704 30 40 DFEB O=C(/C(Br)=C/NCc1cccnc1)C(F)(F)F 4025125 XXXKZBBJCZKVHO-VURMDHGXSA-N 309.085 2.539 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\CCc2ccccc2)cc1 5081725 QGXSKASPCGITHZ-LGMDPLHJSA-N 302.399 2.892 30 40 DFEB C=CCNC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1 13748614 UHVOXDPZMJMXRG-UHFFFAOYSA-N 303.431 2.785 30 40 DFEB O=C1CCCC2=C1[C@@H](c1ccccc1F)Nc1nonc1N2 12389837 XWLDBZYIYKNUPU-CYBMUJFWSA-N 300.293 2.795 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1c(C)noc1C)C2 107711637 SCICPNYKZJMYTH-ROUUACIJSA-N 320.433 2.865 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1Cl 105651881 BYAQIAYXGUDUJZ-DCHIIOCASA-N 314.772 2.871 30 40 DFEB Cc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)cc1 3362726 AQAIMRPPAONXOL-IBGZPJMESA-N 319.364 2.834 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](C=O)[C@@H]2c2ccc(F)cc2)cc1 218658687 JCZRHEAMODDNHH-IKGGRYGDSA-N 318.369 2.889 30 40 DFEB CC(=O)c1cccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)c1 130448687 JIYAPGFBEPBVKO-WBMJQRKESA-N 320.414 2.640 30 40 DFEB C=CCN1C(=O)COC2(CCN(Cc3ccsc3)CC2)[C@H]1C 96062234 ZSRFSHJPEUFETM-CQSZACIVSA-N 320.458 2.516 30 40 DFEB COc1ccccc1O[C@H](C)CNC(=O)c1cccc(C#N)c1 96431684 UCQYDMYXASZLAI-CYBMUJFWSA-N 310.353 2.764 30 40 DFEB CCN(Cc1ccc(C#N)cc1Br)C(C)(C)CO 159773187 FAJCDRJOJHDEBP-UHFFFAOYSA-N 311.223 2.914 30 40 DFEB Cc1c(/N=N/c2ccccc2[N+](=O)[O-])c(O)n(C)c(=O)c1C#N 16249053 RABUCGAWPAORHS-WUKNDPDISA-N 313.273 2.595 30 40 DFEB CC(=O)OC[C@H]1CCCC2=C(C)C(=O)CC[C@]21COC(C)=O 343224 CYTFCQKMUVKECJ-RHSMWYFYSA-N 308.374 2.579 30 40 DFEB CNC(=O)c1ccc(OCc2cn3ccccc3c2C#N)cc1 58163394 LNBODYMDPPVBGR-UHFFFAOYSA-N 305.337 2.750 30 40 DFEB Cc1csc2nc(CS/C(N)=N/C3CCCC3)cc(=O)n12 29473920 VYWNCVUATGAVNN-UHFFFAOYSA-N 322.459 2.555 30 40 DFEB N#Cc1cccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 12930770 TYGPEUMODJCTEC-GOSISDBHSA-N 305.381 2.563 30 40 DFEB Cc1ccc(OCCN(C)C(=O)COc2ccc(C#N)cc2)cc1 14244140 YNIIHFLRJAAZPA-UHFFFAOYSA-N 324.380 2.783 30 40 DFEB C=CCCC(=O)Nc1ccc(OCC(=O)N(C)C)c(Cl)c1 72285671 KVWCKLUVZHSTCK-UHFFFAOYSA-N 310.781 2.712 30 40 DFEB COc1ccccc1OCC#CCNC(=O)/C=C/c1ccco1 85558656 RSKCTMHMUWARMS-ZHACJKMWSA-N 311.337 2.500 30 40 DFEB C[C@](C#N)(NC(=O)CN(Cc1cccs1)C1CC1)C1CC1 27108206 GPDHOUHSOUSGSD-MRXNPFEDSA-N 303.431 2.521 30 40 DFEB O/N=C1\CCC=CCC[C@H]1N1CCN(c2ccc(O)cc2)CC1 18101663 ZHIWDRZAKRHFHC-OTAZIYCPSA-N 315.417 2.843 30 40 DFEB C=C(C)CN1CCN(Cc2cc3c(cc2OCC)OCO3)CC1 19532481 LQQBGJNAPWJAKN-UHFFFAOYSA-N 318.417 2.508 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1ccc(F)cc1 2601643 DDNHVDUMBLPXRL-CQSZACIVSA-N 304.390 2.988 30 40 DFEB C=CCNC(=O)Nc1ccccc1I 40525536 QPTALVPZZIXOIC-UHFFFAOYSA-N 302.115 2.599 30 40 DFEB O=C1c2ccccc2[C@](O)(C#Cc2ccccc2)c2cnccc21 1564307 YKQVJUTXCHHEJL-OAQYLSRUSA-N 311.340 2.914 30 40 DFEB C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1C[C@H](O)C(=O)O2 4802074 ZYMOYLZUEJAWEJ-HDVFIIHRSA-N 316.397 2.561 30 40 DFEB CCOc1ccccc1N/N=C1/C[C@H](C2OCCO2)CCC1=O 104108073 SJZIIDMQNYQQGW-NODXGKJPSA-N 318.373 2.595 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)CC2 118933216 HGWZUTRDOWZPHX-UNDFDGHHSA-N 304.430 2.850 30 40 DFEB C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc(O)cc2)C1=O 4712052 JHXCISYMLXVQLR-RVDMUPIBSA-N 324.361 2.852 30 40 DFEB C=CCN(CCc1ccccc1)CC(=O)NOCc1ccccc1 89893963 GOGZSKZADZGQNM-UHFFFAOYSA-N 324.424 2.965 30 40 DFEB C#C[C@@H]1CCCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)C1 521396741 HUWQAQLKULILPN-CYBMUJFWSA-N 322.412 2.640 30 40 DFEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C 225858899 HYLRPCMJDBMKIU-ZDUSSCGKSA-N 302.422 2.541 30 40 DFEB COc1ccccc1-n1nc(C#N)c(N(C)C2CCCCC2)n1 256046737 HTBFOTMSKYSSKM-UHFFFAOYSA-N 311.389 2.916 30 40 DFEB CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 13059603 PMSUATMQJUVWJH-WCQYABFASA-N 319.430 2.710 30 40 DFEB CC(C)(C)CNCc1cncc(B2OC(C)(C)C(C)(C)O2)c1 169992880 FFRFPAHWKBEDOC-UHFFFAOYSA-N 304.243 2.517 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)CC1(OC)CCC1)C2 1565554978 MOICBLQGJZDUOZ-QGZVFWFLSA-N 306.450 2.589 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1 100005525 FURULAWSZQWQKN-OBGWFSINSA-N 323.312 2.785 30 40 DFEB C/C(NC(=O)c1c(C)cc(=O)oc1C)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100745855 MDGQZQOQALZQLQ-GHMXFTRZSA-N 315.369 2.505 30 40 DFEB biogenic Cc1ccc(C)c(Oc2cc(-n3nc(C)c(C#N)c3N)ncn2)c1 8715046 YFBVGDZNDFNCCE-UHFFFAOYSA-N 320.356 2.834 30 40 DFEB CN(C)C(=NCc1ccc(Oc2cccnc2)c(F)c1)N(C)C 104180300 ITORHYFYPHBSQW-UHFFFAOYSA-N 316.380 2.992 30 40 DFEB C[C@H](CC(=O)Nc1cccc(C#N)c1)NC(=O)c1ccccc1 22875930 JCMVWOMOAZVBLZ-CYBMUJFWSA-N 307.353 2.705 30 40 DFEB CCOc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1O 3233460 CLDHBEXQFWWCFV-VCHYOVAHSA-N 309.325 2.566 30 40 DFEB CC[C@H](C)NC(=O)CO/N=C/c1ccc(OC(F)F)cc1 12619823 VSNINNMBEMDWGX-JVDJPWEPSA-N 300.305 2.553 30 40 DFEB COc1ccc(OC)c2c1[C@H]1[C@@H]3C4C5[C@@]6(C[C@H]7O[C@@H]7C[C@@]516)[C@H]2[C@H]43 104289960 QYMUEUYHDQMJII-YISBWEQHSA-N 308.377 2.938 30 40 DFEB N#Cc1cccc(CSc2nnnn2-c2cccc(F)c2)c1 9365664 SYAKOIUUNHRMQW-UHFFFAOYSA-N 311.345 2.965 30 40 DFEB N#Cc1cnccc1NC(=O)COc1ccccc1C(F)(F)F 69581302 GBZIOGKDGBIBDV-UHFFFAOYSA-N 321.258 2.990 30 40 DFEB O=C1CCCC2=C1[C@@H](c1c[nH]c3ccccc13)n1ncnc1N2 18195741 FWIRQDLMIJWGSI-MRXNPFEDSA-N 305.341 2.781 30 40 DFEB C=C(Cl)CN1CCC[C@H]([C@@H](C)NC(=O)NC(C)(C)C)C1 71915926 BUHBIWCJLCVYGB-OLZOCXBDSA-N 301.862 2.937 30 40 DFEB C=CCOCc1cncc2c1CCN(C(=O)c1cccc(C)n1)C2 96059293 URXQOKRZNFXVMF-UHFFFAOYSA-N 323.396 2.686 30 40 DFEB CCOC(=O)c1cccc2[nH]c(B3OC(C)(C)C(C)(C)O3)cc12 2239473225 DPBJIQRIYHOXIL-UHFFFAOYSA-N 315.178 2.644 30 40 DFEB CCOc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1 7891967 VDUXIWNPOFTBDL-KEBDBYFISA-N 309.373 2.967 30 40 DFEB COCCNC(=S)N/N=C/c1ccc(-c2ccc(F)cc2)o1 3299247 PAQSGDFTTFRGKM-VCHYOVAHSA-N 321.377 2.530 30 40 DFEB Cc1ccc(C[C@H](C#N)Sc2nnnn2CC(C)C)cc1 57888147 ZIDBSEKJESYABT-CQSZACIVSA-N 301.419 2.865 30 40 DFEB COc1cccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c1 20637713 CFIYVERWIVAXLJ-CZUORRHYSA-N 318.336 2.726 30 40 DFEB O=C(O)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 2354515 YBYYYJPIBAFPQA-CHHVJCJISA-N 314.268 2.905 30 40 DFEB biogenic N#Cc1ccsc1C(=O)N1CCCC[C@H]1Cn1cccn1 69969003 CBURRSQWZWSIDN-ZDUSSCGKSA-N 300.387 2.511 30 40 DFEB C=CCNC(=O)NC(=O)CSc1ccc2ccccc2c1 6589654 XHAOOKDNOWNURB-UHFFFAOYSA-N 300.383 2.944 30 40 DFEB N#Cc1ccc(N2CCC[C@H](NCc3ccncc3)C2)c(F)c1 68991140 LMKAVTBXJUXYCL-INIZCTEOSA-N 310.376 2.851 30 40 DFEB C#CCN(Cc1ccco1)C(=O)c1cc(F)ccc1[N+](=O)[O-] 69570395 ONXOKDHUYXWUHC-UHFFFAOYSA-N 302.261 2.603 30 40 DFEB CCN(Cc1nc2ncc(Br)cc2[nH]1)C[C@@H](C)C#N 71914545 ZLRCSQOZSJZJKR-VIFPVBQESA-N 322.210 2.702 30 40 DFEB C=CCc1cc(CNC(=O)NC2CC=CC2)cc(OC)c1OC 89424173 CJUSDUHOGVWJBC-UHFFFAOYSA-N 316.401 2.950 30 40 DFEB C=CCNC(=O)c1cn(CC)c2ccc(C(F)(F)F)cc2c1=O 22236640 YCHGFOHHQRJXDZ-UHFFFAOYSA-N 324.302 2.956 30 40 DFEB C#C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 218800313 YDYYJONIMPFXRE-KRWDZBQOSA-N 321.332 2.612 30 40 DFEB N#Cc1cccc(C(=O)c2ccc(CN3CCOCC3)cc2)c1 43210827 JYAHJNNTCCMUGF-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB COC(=O)[C@@H](c1cccc(C#N)c1)N1C[C@H](C)S[C@@H](C)C1 195536447 DOEUMPVGHDAKIG-SLEUVZQESA-N 304.415 2.598 30 40 DFEB O=C1CCN(C(=O)OCc2ccccc2)C=C1Br 95080447 UEPVZNYZDVBQBD-UHFFFAOYSA-N 310.147 2.834 30 40 DFEB N#Cc1cccc(CN2CCC(COc3cnccn3)CC2)c1 1850622964 GVYGBCYOXZPCFW-UHFFFAOYSA-N 308.385 2.639 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1ccc(Oc2cccc(F)c2)cc1 100684216 UHWVJKCMDPKZAC-OAHLLOKOSA-N 312.300 2.686 30 40 DFEB CCOC(=O)/C(=N/Nc1ccccc1C(F)(F)F)C(C)=O 3165384 UNZAYVHQLQUUMY-WOJGMQOQSA-N 302.252 2.625 30 40 DFEB COc1ccccc1-c1nnc(NC(=O)c2ccc(C#N)cc2)o1 4276001 VMOOTDHCZRRQMA-UHFFFAOYSA-N 320.308 2.869 30 40 DFEB COc1ccc(Cl)cc1-c1ccc(/C=N/NC(N)=S)o1 4508833 BDZDPNCFFGPLIU-FRKPEAEDSA-N 309.778 2.776 30 40 DFEB Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1 8335111 GNDGMXPDFVMWBA-UHFFFAOYSA-N 316.386 2.906 30 40 DFEB COc1ccc(NC(=O)c2ccc(C#N)cc2F)c([N+](=O)[O-])c1 9141519 MILMLDDLYCGCFR-UHFFFAOYSA-N 315.260 2.866 30 40 DFEB COc1cccc(/C=N/NCc2ccc(OC)c(OC)c2)c1 20196371 RVTBOQQGZOCUMU-WOJGMQOQSA-N 300.358 2.836 30 40 DFEB C#CCN(Cc1ccco1)S(=O)(=O)c1cccc(Cl)c1 49470487 ZSGBXSWMUONLLZ-UHFFFAOYSA-N 309.774 2.757 30 40 DFEB CCOc1cccc2c1OCC(=O)N(c1cccc(C#N)c1)C2 67323828 FGQWOCAMKDBOIH-UHFFFAOYSA-N 308.337 2.883 30 40 DFEB CC[C@@H](C)[C@H](C)N(CC(=O)N(CCC#N)CCC#N)C1CC1 69484263 AHCIFKKENZLTDD-CABCVRRESA-N 304.438 2.541 30 40 DFEB C=CCN1CCN[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O 72352854 CCLANEDBIIXTEI-INIZCTEOSA-N 312.438 2.944 30 40 DFEB CC[C@@](C)(NCC(=O)NC1(C#N)CCCCC1)c1nccs1 72684427 OOCSUDSFZRQOKI-OAHLLOKOSA-N 320.462 2.701 30 40 DFEB CC[C@@H](CN1CCCC1)NC(=O)Nc1ccc(CC#N)cc1 75107846 NUZDVEROZKDLPE-HNNXBMFYSA-N 300.406 2.749 30 40 DFEB O=C(NCC#CCN1CCCCC1)c1ccc(-n2cccc2)cc1 75164735 DTJSCWBNASQHKO-UHFFFAOYSA-N 321.424 2.696 30 40 DFEB Cc1nc(-c2ccccc2)ccc1C(=O)[C@H](C#N)C(=O)NC1CC1 102051073 GIXLBXLVIQLWOK-INIZCTEOSA-N 319.364 2.658 30 40 DFEB N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C/c1cccnc1 102716803 OESKBLMRSOUIPA-ZMHJNSJFSA-N 318.340 2.554 30 40 DFEB O=C[C@]12[C@@H]3[C@H]4[C@H]([C@H]5CC=C[C@@H]53)[C@@]3(F)[C@@H]5[C@@H]6[C@H](CC[C@H]6[C@@H]1[C@@H]45)O[C@@H]23 104286825 LKMKWKSTOODVSM-NULSZKDBSA-N 312.384 2.631 30 40 DFEB COB(OC)c1cnc2c(ccn2[Si](C)(C)C(C)(C)C)c1 198020304 HLZREUGRTIGGJQ-UHFFFAOYSA-N 304.275 2.878 30 40 DFEB CC(C)(C)OC(=O)N1CC(C#N)(c2ncc(Cl)cc2F)C1 1857794215 AOXQXLIBALABPS-UHFFFAOYSA-N 311.744 2.886 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccccc1 8300556 OAOUYZKXDLFMNB-YESZJQIVSA-N 315.486 2.547 30 40 DFEB biogenic,in-vitro N#Cc1cc(NC[C@H]2CC(=O)N(C3CC3)C2)ccc1C(F)(F)F 97145487 RQVNUYVNHUOSHJ-SNVBAGLBSA-N 323.318 3.000 30 40 DFEB Cc1cc(NC(=O)[C@H](C#N)Cc2cn(C)c3ccccc23)no1 44920321 OUZADQYKOJPLPL-LBPRGKRZSA-N 308.341 2.796 30 40 DFEB N#Cc1cccc(C(=O)NCc2nc(-c3cccs3)no2)c1 58415151 QJFRONAMLLIQIN-UHFFFAOYSA-N 310.338 2.600 30 40 DFEB N=C(N)NN=C(/C=C\c1ccccc1O)/C=C\c1ccccc1O 104066285 HVZRMVLRNUZRGX-HWAYABPNSA-N 322.368 2.663 30 40 DFEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 7218104 XRSGUQLHYIKKJK-NSHDSACASA-N 304.346 2.737 30 40 DFEB N#Cc1ccc(CSc2nnc(CN3CCCC3)o2)cc1 8343479 ZSMNSHQPBRKQRT-UHFFFAOYSA-N 300.387 2.829 30 40 DFEB N#Cc1nnc2ccccc2c1N[C@H](C1CC1)[C@@H](CO)C1CC1 577033604 NZRPZFNYFPAIJI-WMLDXEAASA-N 308.385 2.710 30 40 DFEB N#Cc1nn(-c2ccccc2)nc1N1CCc2ccccc2C1 256048273 RWZYNPRGABIYFF-UHFFFAOYSA-N 301.353 2.702 30 40 DFEB Cc1ncnc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)c1C 1776008066 WIEWWKPGXKSANH-INIZCTEOSA-N 323.400 2.656 30 40 DFEB N/C(=N/C[C@@H]1CCCN(Cc2cccs2)C1)N1CCCCC1 75127933 BOIGEZKTHNADOO-HNNXBMFYSA-N 320.506 2.761 30 40 DFEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)[C@@H](O)c1ccc(F)cc1 78806271 PDNYURDZSLJXPG-BDJLRTHQSA-N 313.332 2.941 30 40 DFEB Cc1ccccc1-n1c(C)cc(C(=O)n2ncc(C#N)c2N)c1C 61622771 RZUMBDOUXZZLJG-UHFFFAOYSA-N 319.368 2.741 30 40 DFEB C=CCn1cc(CN2[C@@H]3CC[C@@H]2c2cnc(C)nc2C3)c(C)n1 100189424 JTESQBAYSZCQJP-CRAIPNDOSA-N 309.417 2.738 30 40 DFEB COC(=O)COc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O 5399421 LOWSQVFEPKSUMC-ZSOIEALJSA-N 314.293 2.756 30 40 DFEB C[C@H](OC[C@@H]1CCCO1)C(=O)[C@@H](C#N)c1nc2ccccc2o1 71803556 RIXWJEYHGFXTKH-RWMBFGLXSA-N 314.341 2.588 30 40 DFEB C=C(C)[C@@H]1CC=C(COC(=O)c2cn([C@H]3CCOC3)nn2)CC1 195580215 ZYWJYJZXSYRPBM-CABCVRRESA-N 317.389 2.699 30 40 DFEB Cc1ccc(C)c2c1/C(=N/O)C(=O)N2CCOc1ccccc1 46085255 WSVPGCWUJSXFAH-MNDPQUGUSA-N 310.353 2.907 30 40 DFEB CSC1(CNc2ccc([N+](=O)[O-])cc2C#N)CCOCC1 96429740 IVEYJFJLYWBPKO-UHFFFAOYSA-N 307.375 2.791 30 40 DFEB CC(C)(C)N(CC#Cc1ccc(C(F)(F)F)cc1)CC(N)=O 96474605 OPBJNHKORMSEAG-UHFFFAOYSA-N 312.335 2.643 30 40 DFEB C(=N\CCN1CCNCC1)\c1ccc(-c2cccs2)s1 19371473 VLKQSITVYHDORV-ATVHPVEESA-N 305.472 2.801 30 40 DFEB CCCSCC(=O)[C@H](C#N)C(=O)Nc1ccc(F)cc1F 103267446 TZMBPEUQWGMUBW-JTQLQIEISA-N 312.341 2.755 30 40 DFEB N#CC1(C#N)[C@H]2CCCC[C@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccco1)O3 4807590 VEZFHWQYKDHODL-KFZJALRRSA-N 322.324 2.788 30 40 DFEB C=CCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C 12527847 XMZHIJOZSLXXNF-UHFFFAOYSA-N 310.279 2.510 30 40 DFEB Cc1ccc(C)n1-c1nc2ccc(C(=O)NCC#N)cc2s1 8991112 QDYMLAJZSATZGZ-UHFFFAOYSA-N 310.382 2.957 30 40 DFEB Cc1cccc(C)c1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 6650377 ZPDWUYAXHBDAPR-UHFFFAOYSA-N 318.380 2.896 30 40 DFEB CC(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409406505 KGFDJDMJDVVOSL-LUKYLMHMSA-N 308.381 2.951 30 40 DFEB C[S@](=O)CCCNc1ccc(Br)cc1C#N 96501520 QRURIMHIPBQUKJ-MRXNPFEDSA-N 301.209 2.501 30 40 DFEB CC(C)[C@H](C#N)OC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1 72310644 ZUBLONWHBVKDDQ-GLQYFDAESA-N 300.358 2.986 30 40 DFEB N#CCNC(=O)CN[C@@H](c1ccc(Cl)cc1)C1CCCC1 95984948 JHQAGXRXXCPMDB-MRXNPFEDSA-N 305.809 2.801 30 40 DFEB N#Cc1cc(I)ccc1Br 39937516 KXTNUMXYGMBTSV-UHFFFAOYSA-N 307.916 2.925 30 40 DFEB C#CCC(C)(C)C(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 185246719 ZVVFDSOCXPFZNX-CYBMUJFWSA-N 308.422 2.552 30 40 DFEB C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)c1ccc(C#N)cc1 225596901 QLPHCPFQVDXATE-ZDUSSCGKSA-N 306.365 2.854 30 40 DFEB Cc1cc(C)n([C@H]2CCCN(C(=O)c3sccc3C#N)C2)n1 70006226 AHNYTSLHQFNUNM-AWEZNQCLSA-N 314.414 2.910 30 40 DFEB N#Cc1ccc(N2CCCN(CCc3ccccn3)CC2)cc1 52780996 ZRAURLAOCQBMMC-UHFFFAOYSA-N 306.413 2.708 30 40 DFEB COc1ccc(OC)c(N/C(N)=N/CCOc2ccccc2)c1 72272404 ODAGAQXYQSJJBH-UHFFFAOYSA-N 315.373 2.509 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1cc(C)on1)C2 107711767 IHTOIZLPOKFAMJ-IRXDYDNUSA-N 306.406 2.557 30 40 DFEB C=CCOc1ccc(CN(C)C(=O)[C@H]2C[C@H]3CC[C@H]2O3)cc1 108080362 QRBFPIYPTIVBIN-IXDOHACOSA-N 301.386 2.777 30 40 DFEB O/C(=N\c1nc(-c2ccccn2)n[nH]1)[C@H]1COc2ccccc2C1 48275826 WWNYBTUMWBWQPR-GFCCVEGCSA-N 321.340 2.706 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)c(F)c1 69434252 LUXKHPFXYWLVMB-OAHLLOKOSA-N 313.376 2.702 30 40 DFEB Cc1ccc(NC(=O)NC(=O)COc2ccc(C#N)cc2)cc1C 8536635 HYYSNBUWRCCCDH-UHFFFAOYSA-N 323.352 2.902 30 40 DFEB N#CCCCCN1CCN(c2ccnc(-c3ccccc3)n2)CC1 69950595 LQOKJPGFOAFTJG-UHFFFAOYSA-N 321.428 2.959 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)c1ccc(O)c(Cl)c1 97080092 OZFGUGZXSHMLFD-UHFFFAOYSA-N 315.760 2.997 30 40 DFEB CN(C(=O)COc1ccccc1C#N)c1ncnc2ccsc12 76023052 BPMCBWXQDGPMGS-UHFFFAOYSA-N 324.365 2.605 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)[C@@H]1CC=CCC1)C2 253374283 LVLXDVFXLQONDM-ZIFCJYIRSA-N 319.445 2.943 30 40 DFEB Cn1cc(/C=C2/COc3c(Br)cccc3C2=O)cn1 48985441 OINQNBJRDNUPQL-YHYXMXQVSA-N 319.158 2.841 30 40 DFEB C[N+]1(Cc2ccccc2)CCN(/C=C/C(=O)C(F)(F)F)CC1 3190278 XIUQAGMJEKGVJW-BQYQJAHWSA-N 313.343 2.594 30 40 DFEB C=CCNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24045604 JTNRHDGKYLWZGO-UHFFFAOYSA-N 313.323 2.619 30 40 DFEB COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)CC2 155756 ZSUZEIPCMWBNCP-MRXNPFEDSA-N 322.364 2.967 30 40 DFEB COC(=O)c1c(C(=O)OC)c2c3ccccc3ccn2c1C#N 352448 ULGRJXUWIKDXCP-UHFFFAOYSA-N 308.293 2.537 30 40 DFEB Cc1cccc(Oc2cc(-n3nc(C)c(C#N)c3N)ncn2)c1 385051 RJHDDMSKTONYAH-UHFFFAOYSA-N 306.329 2.525 30 40 DFEB N#Cc1ccc(C(=O)NCc2noc(-c3ccccc3)n2)cc1 58283304 FGXBYQJLYSRLHG-UHFFFAOYSA-N 304.309 2.538 30 40 DFEB N#CCNC(=O)c1c(-n2cccc2)sc2c1CCSC2 60332213 PRAWGNCOBWZTRS-UHFFFAOYSA-N 303.412 2.581 30 40 DFEB Cc1nc(CO/N=C(/N)CN2CCc3ccccc32)sc1C 89130551 OQMNWNHOPIBFHR-UHFFFAOYSA-N 316.430 2.611 30 40 DFEB N#C[C@@H](OC(=O)c1ccc(Br)cc1)[C@@H]1CCOC1 96013297 PZLFFNITBITHDN-ZYHUDNBSSA-N 310.147 2.535 30 40 DFEB C=CC[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1 100186400 IPHBOTWIMLHDTN-MDZRGWNJSA-N 313.397 2.728 30 40 DFEB O=C(Cc1ccc(Cl)cc1)ON1C(=O)c2ccccc2C1=O 105549990 PRPOKJGWRJNQJB-UHFFFAOYSA-N 315.712 2.637 30 40 DFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 118914294 ZOIPFFUVGMVQGE-DTQPDNRZSA-N 304.430 2.850 30 40 DFEB in-vitro C#CCOc1ccccc1OC(=O)CCc1c(C)nn(C)c1C 78655592 OAWZWKHJMMBWME-UHFFFAOYSA-N 312.369 2.587 30 40 DFEB C#CCN(C(=O)Cc1ccc(OC)c(OC)c1)C1CCCC1 79094369 LOENQVFKICIIPZ-UHFFFAOYSA-N 301.386 2.651 30 40 DFEB COc1cc([C@H](C#N)NC(=O)OC(C)(C)C)cc(OC)c1OC 6745107 ZKRLJVLPKIWXMY-NSHDSACASA-N 322.361 2.802 30 40 DFEB C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)O[C@]3(C)C[C@H](O)[C@H]12 8616828 HRUQCNZVKJAMRO-PBNICFCESA-N 316.397 2.561 30 40 DFEB O=C1c2ccccc2C(=O)C1(c1ccc2ccccc2n1)[N+](=O)[O-] 59385960 RNBVLGAEGNZYFR-UHFFFAOYSA-N 318.288 2.786 30 40 DFEB C=C(Br)CNC(=O)CCc1cc(F)ccc1F 58282845 CDWJUFJBTNRWLZ-UHFFFAOYSA-N 304.134 2.922 30 40 DFEB O=C(CO/N=C/c1ccccc1OC(F)F)NCc1ccco1 3319446 NGCQERWLFWKCPN-UFWORHAWSA-N 324.283 2.548 30 40 DFEB CNC(=O)Cc1nc(COc2cccc(Cl)c2C#N)cs1 83881842 CGHQVUGIOSKZOY-UHFFFAOYSA-N 321.789 2.536 30 40 DFEB N#Cc1cccc(Cl)c1NCCC(=O)NCc1ccncc1 95403163 BMAQXSVLJKWCEY-UHFFFAOYSA-N 314.776 2.725 30 40 DFEB Cc1nnc(N/N=C\c2ccccc2)n1/N=C\c1ccccc1 31750847 ASFZTLPLTWOYOR-BKHHGCLFSA-N 304.357 2.915 30 40 DFEB C=CCN1CCC(NC(=O)c2cccc(Br)c2)CC1 96182323 OKKXYORRIANSDH-UHFFFAOYSA-N 323.234 2.829 30 40 DFEB Cc1cc(C)cc(-n2ccnc2S(=O)(=O)CCCC#N)c1 97097905 CHPXSOGPZNRKRV-UHFFFAOYSA-N 303.387 2.567 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccc(C)o1)C2 96056920 GBSOWVSSDYYGBR-FUHWJXTLSA-N 319.401 2.802 30 40 DFEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(SC)cc2)C1=O 89635 RXWPOAVASDUTAK-UKTHLTGXSA-N 303.383 2.759 30 40 DFEB CC(=O)O/N=C1\C(=O)N(Cc2ccc(C)cc2)c2ccccc21 3064091 SWKZFINUZGPOKH-ZPHPHTNESA-N 308.337 2.809 30 40 DFEB CNC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc(C)c1C 5144933 SVOWCTCQPFSFIT-UHFFFAOYSA-N 313.382 2.849 30 40 DFEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(F)cc1 44892942 NFUFDAJNAWHZQS-INIZCTEOSA-N 308.316 2.916 30 40 DFEB CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1O 293315 DSJMHKHUIJRJNR-UHFFFAOYSA-N 323.352 2.869 30 40 DFEB COC(=O)c1ccccc1C#CC#Cc1ccccc1C(=O)OC 1638821 IUYJHPJPPKTVJZ-UHFFFAOYSA-N 318.328 2.663 30 40 DFEB O=S(=O)(/N=C(\O)c1ccc2c(c1)CCC2)c1ccccc1 42232150 PMCAWUQHHPGLIH-UHFFFAOYSA-N 301.367 2.869 30 40 DFEB COc1ccc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637384 YYSIFJDKBGHSEN-XJKSGUPXSA-N 318.336 2.726 30 40 DFEB C#CCN(Cc1ccc(C)cc1)C(=O)N[C@@H](C)c1cnn(C)c1C 58393637 BRJCRPFJTRILRL-HNNXBMFYSA-N 324.428 2.943 30 40 DFEB C[C@](C#N)(NC(=O)CN1CCC[C@@H]1c1cccs1)C1CC1 7018839 PMQYIXWQZNNZNK-CZUORRHYSA-N 303.431 2.693 30 40 DFEB CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccco1 9513844 OEGFFLFCUYIWTD-UHFFFAOYSA-N 315.398 2.772 30 40 DFEB C=CCOC[C@H]1CCC[C@@]12CN(c1ncc(CC)cn1)CCO2 96160884 VWYQIAPFFBHPKL-SJLPKXTDSA-N 317.433 2.617 30 40 DFEB C#CCNCc1ccc(OCc2csc(C)n2)c(OC)c1 57281498 DRTHJJFPPXAZFC-UHFFFAOYSA-N 302.399 2.762 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cc(F)ncc1F)C2 1565554809 FXVFKKSAYCZUPX-QGZVFWFLSA-N 321.371 2.616 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/S(=O)(=O)CCc2ccccc2)cc1 66234 GSGSPVAXJVEFCL-FOWTUZBSSA-N 318.354 2.586 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H](O)c1ccccc1F 40511194 DZCHKYYZKWXJDX-OAHLLOKOSA-N 301.277 2.751 30 40 DFEB C=C(Br)CN(C[C@@H]1CCCO1)C[C@H]1CCCO1 52441380 HVYKRPHAXAIGTP-BETUJISGSA-N 304.228 2.555 30 40 DFEB N#Cc1ccc(/C=C/C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)cc1 58226538 SOYRBNXVDYNCEM-OZSKJFCKSA-N 322.368 2.586 30 40 DFEB CC(C)C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 4657238 AAECNJYDZNTKLE-UHFFFAOYSA-N 307.444 2.968 30 40 DFEB CC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C#N)c1C 409060884 WWWKWFBKHDGUAF-UHFFFAOYSA-N 320.395 2.932 30 40 DFEB Cc1nn(-c2ncnc3sc4c(c23)CCCCC4)c(N)c1C#N 19796905 NCJFWWTWRDAMBP-UHFFFAOYSA-N 324.413 2.908 30 40 DFEB C[C@@H](O)CNc1nc2ccccc2n1Cc1ccc(C#N)cc1 7141182 ZFAQYXZSVIJLGJ-CYBMUJFWSA-N 306.369 2.749 30 40 DFEB Cc1onc(CC(=O)Nc2ccc(-c3cnco3)cc2)c1C#N 95468166 LVVONOHOKYEFGM-UHFFFAOYSA-N 308.297 2.691 30 40 DFEB C[C@H](CCS(C)(=O)=O)Nc1ccc(C(F)(F)F)c(C#N)c1 95944349 JJPJCCDJWMCBHS-SECBINFHSA-N 320.336 2.812 30 40 DFEB C=CCO[C@@H](C)C(=O)N[C@@H](C)c1nc(-c2ccncc2)cs1 75136699 ZHKAVMUPOUBUCG-RYUDHWBXSA-N 317.414 2.973 30 40 DFEB CN(C)CCN(C(=O)Nc1ccc(C#N)cc1)C1CCCC1 75572654 ZUPBYSMCMYMAPH-UHFFFAOYSA-N 300.406 2.896 30 40 DFEB N#CC1(C(=O)NCCNc2ccnc3cc(Cl)ccc23)CC1 225992398 HPBIBZIWKCWGEB-UHFFFAOYSA-N 314.776 2.720 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1[C@H](C)c1nc(C2CC2)no1 96428979 CVVFTDAMHWAYER-SNVBAGLBSA-N 320.356 2.995 30 40 DFEB N#Cc1cccc(S(=O)(=O)Nc2cc(C3CCCC3)[nH]n2)c1 96474373 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N#Cc1c(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 5725596 NJMKBXYBPXZXPL-GHMZBOCLSA-N 318.398 2.938 30 40 DFEB CC(C)N(C)C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 69534153 PZMIPIRAAFCSKB-UHFFFAOYSA-N 303.381 2.781 30 40 DFEB C[C@@H](c1ccccc1)[C@H](CO)NC(=O)Nc1cccc(C#N)c1 69698529 OXABPPRKPBOQEN-GUYCJALGSA-N 309.369 2.844 30 40 DFEB Cc1nnc(Oc2ccc(C(=O)N3CCCC3)cc2)c(C#N)c1C 69632555 PJMJJXMNWXRZGA-UHFFFAOYSA-N 322.368 2.993 30 40 DFEB C/N=C(/NCCCCN1CCCC1)N(C)Cc1ccsc1 95397569 AFSKFKUBGAKPJW-UHFFFAOYSA-N 308.495 2.631 30 40 DFEB C#CCOc1ccc(C(=O)N[C@H](C)CC[C@@H]2CCCO2)cc1 95401298 PKONRZJOIWZVGD-ZBFHGGJFSA-N 301.386 2.776 30 40 DFEB CSC[C@@H](CCO)Nc1ccc(C#N)cc1Br 95976209 YKGADHKFJWXMJU-SNVBAGLBSA-N 315.236 2.847 30 40 DFEB C[C@@H](CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1cccnc1 199422646 HECOPQFZMHJCJV-ZDUSSCGKSA-N 322.368 2.947 30 40 DFEB N#CCCn1ncc2c(N3CC[C@@H]4CCCC[C@@H]4C3)ncnc21 97200306 CHSMGJCIERRNLS-UONOGXRCSA-N 310.405 2.756 30 40 DFEB CCc1nc([C@H]2CCCN2Cc2cc(C#N)ccc2F)no1 72279330 QLYLLAGLVQZTQP-CQSZACIVSA-N 300.337 2.980 30 40 DFEB C=C(Br)CNC(=O)C1=NO[C@@H](c2ccccc2)C1 49280325 RASAMCPRJBBGAD-GFCCVEGCSA-N 309.163 2.529 30 40 DFEB CN1CCC(=NOC(=O)c2ccc(Br)cc2)CC1 4866597 FBZKQIZZCINPAC-UHFFFAOYSA-N 311.179 2.688 30 40 DFEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)NC(=O)C[C@H]12 6415639 GPOVAOHLINYWJX-ZWHCBUBPSA-N 315.413 2.771 30 40 DFEB C[C@@]12CC[C@H](O)[C@H]1[C@@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@H]1CC2 118933214 HGWZUTRDOWZPHX-UZBCCLFXSA-N 304.430 2.850 30 40 DFEB C#CCCOC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 48765564 WQSGYGFPURVVRX-GFCCVEGCSA-N 309.774 2.709 30 40 DFEB CCOc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1CO 67868312 GLEATQMDNNLLPY-UHFFFAOYSA-N 309.369 2.971 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S 13135309 DUVQOCZNVYTPJD-XFXZXTDPSA-N 319.407 2.860 30 40 DFEB O=C1CS/C(=N\c2ccc(Br)c(Cl)c2)N1 6219966 YOVQLHDOJOGEIC-UHFFFAOYSA-N 305.584 2.953 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cccc(C(=O)O)c1 100149824 CAPPTUWDNDBPSY-CYVLTUHYSA-N 322.324 2.575 30 40 DFEB Cc1ccc(S(=O)(=O)N(CCC#N)Cc2ccco2)cc1 3046261 DXARNNXPZGFKHX-UHFFFAOYSA-N 304.371 2.693 30 40 DFEB C=CCN1CCN(C(=O)COc2cc(C)ccc2C(C)C)CC1 13320351 TZRSNVVSARDPJU-UHFFFAOYSA-N 316.445 2.827 30 40 DFEB Cc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 14679231 DLEVLFFRQFNCEY-UHFFFAOYSA-N 305.381 2.829 30 40 DFEB CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc(C#N)c1 89949010 KBOIDTRNFPELAF-WMZOPIPTSA-N 311.429 2.685 30 40 DFEB Cc1ncn(-c2ccc(NC(=O)c3ccc(C#N)n3C)cc2)c1C 1595819566 FNXVWOHISQWNTR-UHFFFAOYSA-N 319.368 2.952 30 40 DFEB Cc1nn(C)c(C)c1OCc1nnc(-c2ccc(C#N)cc2)o1 96462838 WXWNJUKEHRFJKK-UHFFFAOYSA-N 309.329 2.538 30 40 DFEB O=S(=O)(/N=C(\O)CC[C@H]1CCCO1)c1ccc(Cl)cc1 48418262 ODEQUMYEIZLLLN-LLVKDONJSA-N 317.794 2.944 30 40 DFEB O=C1COc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2N1 7333651 ZUZGXGKHJNLBAK-GQCTYLIASA-N 324.292 2.822 30 40 DFEB Cn1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c2ccccc21 502159 HDNMJXPPKAVOEA-VCHYOVAHSA-N 313.382 2.576 30 40 DFEB N#Cc1ccccc1NC(=O)COc1ncnc2ccccc12 3266882 VKBGGLBRJUOUKD-UHFFFAOYSA-N 304.309 2.519 30 40 DFEB N#Cc1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)cc1 58264880 PYBNVGDQYYPFSL-UHFFFAOYSA-N 311.366 2.518 30 40 DFEB Cc1ccc([C@]2(C)NC(=O)N(Cc3ccccc3C#N)C2=O)cc1 3379777 CTGOUXVZCKSOCC-IBGZPJMESA-N 319.364 2.834 30 40 DFEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)O)c1 3491365 VJDITWKEMWCZTC-UHFFFAOYSA-N 312.350 2.987 30 40 DFEB N#Cc1cccc(C(=O)NCc2ccc(Cn3cccn3)cc2)c1 14679211 QBZWPFMWSJCVMC-UHFFFAOYSA-N 316.364 2.733 30 40 DFEB C[C@H](O)CN[C@@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 97034407 FLNJIZKAZHULBB-KBPBESRZSA-N 323.396 2.842 30 40 DFEB CCS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccc(F)cc1 96510094 IBBIOIZQNHDWOZ-UHFFFAOYSA-N 322.386 2.842 30 40 DFEB C[C@@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CC[C@@H]1O 573717341 FKMSGSJZVRTYFF-YGRLFVJLSA-N 301.777 2.967 30 40 DFEB C=CCN1CCO[C@H]2CCN(C(=O)CC3=CCCCC3)CC[C@H]21 2055745548 JDTDWNFLPBHTGI-MSOLQXFVSA-N 318.461 2.755 30 40 DFEB CCCCCCN/C(C)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100172144 IRGJXWGMYYFBKG-OKFGHLOFSA-N 323.433 2.788 30 40 DFEB C=CCn1c(SCC(C)=O)nc2sc(C)c(C)c2c1=O 87676 TYLRSADBBCYSAM-UHFFFAOYSA-N 308.428 2.942 30 40 DFEB O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccccc1O 5219324 UAYYWPZPJYTGPK-DNTJNYDQSA-N 322.299 2.605 30 40 DFEB C[C@@H](CC#N)NC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 69563571 GMDYWXJUMFCCKN-VHSXEESVSA-N 300.280 2.891 30 40 DFEB C[C@@H](N/C(N)=N/CCCOCC(F)(F)F)c1ccccc1 72272467 VRRIZBMWNZHAIR-LLVKDONJSA-N 303.328 2.621 30 40 DFEB Cc1cc(C#N)ccc1C(=O)Oc1ccc(C(=O)N(C)C)cc1 95431772 AKWNGFSVAQUVRX-UHFFFAOYSA-N 308.337 2.788 30 40 DFEB N#CCNC(=O)CN[C@H](c1ccc(Cl)cc1)C1CCCC1 95984949 JHQAGXRXXCPMDB-INIZCTEOSA-N 305.809 2.801 30 40 DFEB CC12CN3CN(C1)CC(C)(C3)C2/N=C/c1ccc2cc[nH]c2c1 32073146 BGXKJUGTTLJKAV-ODCIPOBUSA-N 308.429 2.570 30 40 DFEB Cc1ccccc1Oc1c(N)cc(C#N)n1Cc1nccn1C 225879357 HLBJGXRXHYRIIY-UHFFFAOYSA-N 307.357 2.825 30 40 DFEB CC(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@@H](C)c1ccc(C#N)cc1 96455015 QUQSXOBMTQAGEC-JQFCIGGWSA-N 315.417 2.980 30 40 DFEB CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1 13059601 PMSUATMQJUVWJH-DGCLKSJQSA-N 319.430 2.710 30 40 DFEB N#Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)nc1 40024886 VAUFMPQHBHVXGY-HNNXBMFYSA-N 306.369 2.808 30 40 DFEB COc1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH]cn3)C2)cc1 100238478 ROLRBKSKEUZVJS-AWEZNQCLSA-N 311.385 2.581 30 40 DFEB CCN(C[C@H]1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 32966731 USUPMAVPKQECEY-INIZCTEOSA-N 322.364 2.860 30 40 DFEB CCCCCCCCNC(=O)C(=O)NCCc1ccccc1 111500163 IPSAUDTUASOUIY-UHFFFAOYSA-N 304.434 2.822 30 40 DFEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C#N)cc1 28466608 GBYPWMILDYAUIT-KRWDZBQOSA-N 322.364 2.699 30 40 DFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2O 118914679 YLTCTXBDDHSLCS-NQSUBMFWSA-N 304.430 2.852 30 40 DFEB in-vitro Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@H](C)C#N 3307365 JHSXWROZVJCVMI-SNVBAGLBSA-N 303.749 2.962 30 40 DFEB Cc1cc(C)c(C#N)c(N2CCN(Cc3ccsc3)CC2)n1 14140604 NFQSCCOUJQJZCI-UHFFFAOYSA-N 312.442 2.954 30 40 DFEB Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C#N)c1 6623496 PYLNJIMWLNQRTA-UHFFFAOYSA-N 317.326 2.576 30 40 DFEB CC(C)(C)n1cc(C#N)cc1NC(=O)CCOC[C@@H]1CCCO1 75607144 HZMJCLXWNMRMLF-AWEZNQCLSA-N 319.405 2.639 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(OCC)c(OCC)c2)C1=O 409149069 WSRHVRADZKHPBE-JLHYYAGUSA-N 316.357 2.563 30 40 DFEB Cc1ccccc1C(=O)NCC#CCN1CCc2ccccc2C1 70641595 MAOPDBDTJUSKOW-UHFFFAOYSA-N 318.420 2.787 30 40 DFEB CN1C(=S)N(/N=C/c2ccccc2)C(=O)[C@@H]1c1ccccc1 35681866 GDUVDCZIHKGQPX-BRFSQIRFSA-N 309.394 2.821 30 40 DFEB Cn1c(C#N)ccc1C(=O)N1C[C@@H]2CCCN2Cc2ccccc21 590979862 PURPYTHNJBUZSO-INIZCTEOSA-N 320.396 2.522 30 40 DFEB CCO/C=C1/C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21 2124586 CSFNFMQISMHFGR-PKNBQFBNSA-N 300.310 2.911 30 40 DFEB COc1ccccc1N1CCN(/N=C/c2ccc(O)cc2)CC1 445780 BVTWTGVEBXTVHC-XMHGGMMESA-N 311.385 2.557 30 40 DFEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1ncnc1N2 65680 OXIJSAUPPDKZHY-CQSZACIVSA-N 300.749 2.954 30 40 DFEB O=C1c2ccccc2C(=O)C1/C(=N/c1nc[nH]n1)c1ccccc1 100937360 WGAUBJOXZRVWTR-RCCKNPSSSA-N 316.320 2.621 30 40 DFEB C=CCN(Cc1ccc(Cl)s1)C[C@@H](O)Cn1cccn1 51232509 WEWFCXLWDVRBQA-GFCCVEGCSA-N 311.838 2.647 30 40 DFEB C=CC[C@@H]1S/C(=N\N=C\c2ccc(OCCC)cc2)NC1=O 12843905 AVMRRVHGECEWQM-MPMPPSQCSA-N 317.414 2.973 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1 3474546 MKRCGHHHTMDYAU-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB c1ccc2oc(N=C3NCN(C4CCCCCC4)CN3)nc2c1 19324458 METZHYPWCBJMCJ-UHFFFAOYSA-N 313.405 2.948 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@@H]1COc2ccccc2O1 5693700 AZSCMGJLKOGNIV-CYBMUJFWSA-N 311.297 2.718 30 40 DFEB COc1ccc(C[C@H]2S/C(=N/c3ccccn3)NC2=O)cc1 5702684 VVOFSXHIPLJASC-CYBMUJFWSA-N 313.382 2.552 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)c2cccc(C3OCCO3)c2)n1 95452837 RQRMCQJVPDBIOG-ZDUSSCGKSA-N 314.366 2.987 30 40 DFEB C#Cc1cccc(NC(=O)N2CCOC[C@H]2c2c(C)n[nH]c2C)c1 95985640 VKXVFIVIXAFFHQ-INIZCTEOSA-N 324.384 2.613 30 40 DFEB COc1ccc(C2=NOC(=O)/C2=C\c2ccc(C)o2)cc1OC 12462481 IHNOFCBBCFWECM-LCYFTJDESA-N 313.309 2.950 30 40 DFEB CCc1cccc(C)c1NC(=O)CO/N=C(\N)c1cccs1 50512981 XBLYLANLIHFGHB-UHFFFAOYSA-N 317.414 2.895 30 40 DFEB N=C(N)NN=C(/C=C\c1ccccc1O)/C=C/c1ccccc1O 4933558 HVZRMVLRNUZRGX-QLZTWMKYSA-N 322.368 2.663 30 40 DFEB N#Cc1ccc(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1 108858533 WRLLMOAUODYLER-KKUMJFAQSA-N 312.369 2.866 30 40 DFEB COc1ccc(CN(C)c2ccc(C#N)cn2)c(OC)c1OC 44893292 SAZHHZLCGZXGJJ-UHFFFAOYSA-N 313.357 2.615 30 40 DFEB N#Cc1ccc(CNCc2cccc(N3CCCC3=O)c2)cc1 48712627 NVGZEMJTRKECOT-UHFFFAOYSA-N 305.381 2.975 30 40 DFEB N#Cc1cnc(NC[C@H](O)COc2ccc(F)cc2)c(Cl)c1 65553306 BKZQOTJOFCMPNX-LBPRGKRZSA-N 321.739 2.598 30 40 DFEB C[C@@]1(C(=O)Nc2ccc(C#N)cc2)Cc2ccccc2C(=O)O1 4539894 QONLAXZBUYZESG-SFHVURJKSA-N 306.321 2.669 30 40 DFEB N#C[C@H](NC(=O)Cc1cccc([N+](=O)[O-])c1)C1CCCCC1 96451380 CZFFXIYFBPOAJN-HNNXBMFYSA-N 301.346 2.726 30 40 DFEB C=CCSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1 69567951 GMEDDEPUWHVFQT-CYBMUJFWSA-N 308.451 2.726 30 40 DFEB CN(C)/C=N/c1ncn(-c2ncc(C(F)(F)F)cc2Cl)n1 17779961 IKXKJIHLPZXBCM-YAXRCOADSA-N 318.690 2.556 30 40 DFEB C[C@@H](Oc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1)C(=O)O 39557414 KWYYPLTVUJXZAW-VDCVXVNISA-N 313.309 2.987 30 40 DFEB CCc1noc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 41122337 AZTVEYDQXCRLJF-CQSZACIVSA-N 310.357 2.523 30 40 DFEB COC(=O)[C@H](c1cccc(C#N)c1)N1C[C@H](C)S[C@H](C)C1 83213877 DOEUMPVGHDAKIG-ZOWXZIJZSA-N 304.415 2.598 30 40 DFEB C=CCSc1nc(N)c(C#N)c(Cc2ccc(F)cc2)n1 223678890 MEKIMZOOCOWMTI-UHFFFAOYSA-N 300.362 2.938 30 40 DFEB Cc1cc(C#N)cc(C)c1OCc1cccc(OCC(N)=O)c1 96429038 LZEWFRYJEOCKTJ-UHFFFAOYSA-N 310.353 2.618 30 40 DFEB Cc1nn(C)c(/C=C/c2ccncc2C#N)c1Br 390834626 JAZJGGPVCCIBRE-ONEGZZNKSA-N 303.163 2.928 30 40 DFEB C=C(Br)CN1C(=O)NC2(CCCCCC2)C1=O 69628992 YPSSRFPJEVGSSB-UHFFFAOYSA-N 301.184 2.540 30 40 DFEB Cc1noc(C)c1CN1CCCN(Cc2ccc(C#N)cc2)CC1 28154619 KJUIICKIPNSEGP-UHFFFAOYSA-N 324.428 2.871 30 40 DFEB CCc1nc(COC(=O)COc2ccc(C#N)cc2)cs1 23272992 MIMBKYQBXXIYSR-UHFFFAOYSA-N 302.355 2.699 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)n1 69816845 JVJDHILYFQTAAS-SFHVURJKSA-N 309.417 2.679 30 40 DFEB C[C@](C#N)(NC(=O)CNc1ccc(C(F)(F)F)cc1)C1CC1 9118356 MYFJZGZNXBYAFX-CQSZACIVSA-N 311.307 2.926 30 40 DFEB COC(=O)[C@H](CNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1 69592023 OKBSLABRTPUWBG-QGZVFWFLSA-N 322.364 2.553 30 40 DFEB C#CCOc1cccc(NC(=O)NCCc2ncc(C)s2)c1 96434739 XDKMPQMKJFCMMR-UHFFFAOYSA-N 315.398 2.828 30 40 DFEB C#CCN1CCC(C(=O)N(CC(C)(C)C)CC(F)(F)F)CC1 71847119 AYJDAEJDKBAGRU-UHFFFAOYSA-N 318.383 2.769 30 40 DFEB C=CCN1CCN[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O 72352882 PDAWISAPPISXSV-IBGZPJMESA-N 306.409 2.883 30 40 DFEB C=C(Cl)CNC(=O)N(C)C[C@H]1CCN(Cc2ccccc2)C1 96440443 LCEZJAWOIGLYFJ-MRXNPFEDSA-N 321.852 2.902 30 40 DFEB CCCCC/C(C)=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 4523318 WTFVUVDDKLXJLH-KAMYIIQDSA-N 313.379 2.829 30 40 DFEB CN1c2ccccc2C(C)(C)[C@@]12Cc1c(N)ncc(C#N)c1N2 1567914 ZELSBLUILZTHFW-GOSISDBHSA-N 305.385 2.627 30 40 DFEB CC1(C)CC(=O)C(=CNCCCNc2ccccc2)C(=O)C1 102639666 ILVYXWYSROCTQC-UHFFFAOYSA-N 300.402 2.920 30 40 DFEB Cc1cc([C@@H]2CCCN2C(=O)NCc2ccc(C#N)cc2)on1 44969012 UWVPMVNBUFEGPT-HNNXBMFYSA-N 310.357 2.901 30 40 DFEB Cc1c(CN2CCc3ccc([N+](=O)[O-])cc3C2)cc(C#N)n1C 93338300 UJOHFQHJSPHISK-UHFFFAOYSA-N 310.357 2.672 30 40 DFEB COCCNC(=S)NN=C1c2ccccc2-c2ccccc21 7040114 LRYNTHLFXPWBQY-UHFFFAOYSA-N 311.410 2.530 30 40 DFEB O=C1COc2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2N1 7442719 IFPTYTCUOWFCAY-XVNBXDOJSA-N 324.292 2.822 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1CCCCCC1 96416370 JGOYLKMZGQNQOH-UHFFFAOYSA-N 323.400 2.528 30 40 DFEB C=CCSCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 69951807 BFRYPJVSOFIECG-UHFFFAOYSA-N 323.805 2.925 30 40 DFEB C=CCOc1ccccc1CNC(=O)NCc1nccs1 71897650 ANAOIWGFOQEKOC-UHFFFAOYSA-N 303.387 2.707 30 40 DFEB CCC[C@H](C)S(=O)(=O)/N=C(\O)c1c(C)nn(CCC)c1C 95414198 RUKHJNXHDUYUII-JTQLQIEISA-N 315.439 2.733 30 40 DFEB CN(C)[C@H](CNc1nccnc1C#N)c1ccc(Cl)cc1 80676863 MMRHJQLSFNJMFH-CQSZACIVSA-N 301.781 2.716 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@H]2c2cccc(F)c2)cc1 242538648 JABDGURWDUUWSY-BRWVUGGUSA-N 318.369 2.889 30 40 DFEB CCCN(CCC)c1nn(-c2ccccc2[N+](=O)[O-])nc1C#N 256045989 CCVZVCKLZFAUBW-UHFFFAOYSA-N 314.349 2.674 30 40 DFEB O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21 100548208 AEEMKLGKYAOKOA-UHFFFAOYSA-N 318.804 2.592 30 40 DFEB N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](C(F)(F)F)C2)c1 23994291 IYVDCCCVPJDLMK-LLVKDONJSA-N 318.320 2.521 30 40 DFEB COc1cccc(CSCC(=O)N[C@](C)(C#N)C(C)C)c1 58379591 UCCTTWMFOHCFMZ-MRXNPFEDSA-N 306.431 2.983 30 40 DFEB Cc1nnc(N2CCO[C@H](c3ccc(F)cc3)C2)c(C#N)c1C 29528261 FTYHANDINKEMNW-INIZCTEOSA-N 312.348 2.682 30 40 DFEB C[C@H](Sc1nnc2ccccn12)C(=O)Nc1ccccc1C#N 3505561 UIRUFKFMAMKFIX-NSHDSACASA-N 323.381 2.720 30 40 DFEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O 408962387 HZBCEFFVEQNVKU-HLPMDPMVSA-N 320.326 2.911 30 40 DFEB CCOC(=O)/C(=N\Nc1ccc(C(F)(F)F)cc1)C(C)=O 13882074 HVNADQSNVOBGGL-WQRHYEAKSA-N 302.252 2.625 30 40 DFEB COc1ccc(NC(=O)CNc2cccc(C#N)c2)c(OC)c1 6250055 ITSRRUVGKSPFJS-UHFFFAOYSA-N 311.341 2.626 30 40 DFEB CN1NC(=N)/C(=N\Nc2ccc(Cl)c(C(F)(F)F)c2)C1=N 4477440 MACHGFGMBHSLPP-CFAIHJRASA-N 318.690 2.531 30 40 DFEB COc1ccc(C(=O)N(CCC#N)Cc2ccco2)c(OC)c1 71797539 KOMXKVDKPWCXML-UHFFFAOYSA-N 314.341 2.853 30 40 DFEB C=CCO[C@@H](C)C(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1 72288006 JDPPXXDYVZJHNJ-TVQRCGJNSA-N 318.200 2.734 30 40 DFEB Cc1nc(C2CCN(C(=O)Nc3cccc(C#N)c3)CC2)no1 69218895 XVZDHBCIKCXUCY-UHFFFAOYSA-N 311.345 2.661 30 40 DFEB N#Cc1ccc(OCC(=O)NCCSc2ccccc2)cc1 8240130 FCXKQJKVJVRUPX-UHFFFAOYSA-N 312.394 2.846 30 40 DFEB N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccncc1 18250254 PDMAPXGYLPUQKK-UHFFFAOYSA-N 310.140 2.866 30 40 DFEB Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(C#N)cc1 8761895 UGEKOMDDQDGFFQ-UHFFFAOYSA-N 303.325 2.700 30 40 DFEB N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@H](OCCO)C1 95965306 IOTXHMAJUCPJPA-ZDUSSCGKSA-N 314.307 2.555 30 40 DFEB N#CCn1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 5741239 MBHMIJVUUFCCJN-OCKHKDLRSA-N 320.312 2.914 30 40 DFEB CC(C)c1ncc2c(n1)C[C@@H]1CN(C(=O)C3(C#N)CCCC3)C[C@@H]21 1565544199 FWXRLPMTRUJYGS-UKRRQHHQSA-N 324.428 2.782 30 40 DFEB CCCNC(=O)c1c(/N=C/c2ccc(OCC)cc2)cnn1C 2798200 ZEBJXPRTAYVFAT-YBFXNURJSA-N 314.389 2.709 30 40 DFEB N#Cc1cccc(CNC[C@H]2CN(Cc3ccccc3)CCO2)c1 11049318 JGZBBQLVJISWLC-FQEVSTJZSA-N 321.424 2.549 30 40 DFEB C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccccc1 7419190 FDWNMXOBEIQLLA-HNNXBMFYSA-N 323.396 2.896 30 40 DFEB O=C1/C(=C\c2ccc(F)cc2)CS(=O)(=O)c2ccccc21 96792606 FXVMIIKEKSWNRZ-XFXZXTDPSA-N 302.326 2.879 30 40 DFEB N#C[C@@H](COC(=O)c1ccn2cncc2c1)Cc1ccccc1 97034342 GHNSEQHKYWSUTB-HNNXBMFYSA-N 305.337 2.874 30 40 DFEB COc1ccc(-c2cnn3c(N)c(C#N)c(SC)nc23)cc1 215881945 ASWKXJFRDNRMAI-UHFFFAOYSA-N 311.370 2.581 30 40 DFEB O=C1CSC(=S)N1/N=C\C1=Cc2cc(Cl)ccc2OC1 36635985 UCXNIVDMGKXEDU-WCSRMQSCSA-N 324.814 2.962 30 40 DFEB C[C@H]1C[C@H](C)CN(CCNC(=O)Nc2ccc(C#N)cc2)C1 40145649 UIBFOJBHGMADIF-KBPBESRZSA-N 300.406 2.658 30 40 DFEB C=CCN(c1ccccc1)S(=O)(=O)c1c(C)nn(CC)c1C 96424121 OZKIBYVMQSPETK-UHFFFAOYSA-N 319.430 2.901 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cccc(F)c1F 96442342 RNSJOMAZGRQFHH-ZJUUUORDSA-N 303.330 2.765 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1c(-c2ccccc2)noc1C 96416196 QRNPDBWQYUINRW-UHFFFAOYSA-N 308.359 2.694 30 40 DFEB Cc1[nH]nc(C(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)c1C 75299882 UBSWFNOFSXYFMS-HZPDHXFCSA-N 308.385 2.939 30 40 DFEB COc1ccc(N2CCCN(c3ccc(C#N)cn3)CC2)cc1 52511623 ZREZMIOEFIYEGN-UHFFFAOYSA-N 308.385 2.679 30 40 DFEB COc1ccc(NC(=O)COc2ccc(/C(C)=N\O)cc2)cc1 546601 BBNQBSHRVTZHTD-UNOMPAQXSA-N 314.341 2.911 30 40 DFEB CCOc1ccc2nc(SCC(=O)OC)c(C#N)cc2c1 422068 APYYTWLEYJSBNI-UHFFFAOYSA-N 302.355 2.770 30 40 DFEB COc1ccccc1C1=NO[C@@H](C(=O)Nc2ccc(C#N)cc2)C1 6738291 BPVUCPWCGLEVDV-QGZVFWFLSA-N 321.336 2.699 30 40 DFEB CC(=O)c1ccc(OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1 25925535 ZUYDGHQNJDDGTQ-CQSZACIVSA-N 314.366 2.909 30 40 DFEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(C)cn2)c1C 107772780 WAPRZXIVXBOVMK-VXLYETTFSA-N 315.446 2.615 30 40 DFEB N#Cc1ccc(CN(Cc2ccc(C(N)=O)cc2)C2CC2)cc1 27907175 GKUMXHMHAZWENT-UHFFFAOYSA-N 305.381 2.822 30 40 DFEB N#Cc1oc2ccccc2c1NC(=O)CSc1nncs1 6607097 IYJISEUDUKBOTD-UHFFFAOYSA-N 316.367 2.887 30 40 DFEB C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1CC 7825676 LPOVDFJZIALJFU-NSHDSACASA-N 320.418 2.649 30 40 DFEB N#CCNC(=O)[C@@H](Oc1ccc(F)c(F)c1)c1ccccc1 71884650 FHSIIFIJVLBABM-HNNXBMFYSA-N 302.280 2.725 30 40 DFEB C=CCN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 95454665 MVTQQVVKPWBQBD-HNNXBMFYSA-N 320.234 2.817 30 40 DFEB C=CCN(c1ccc(C(=O)N[C@H](C)CCC)cc1)S(C)(=O)=O 408547357 IUPOGGIQJPAPCK-CYBMUJFWSA-N 324.446 2.557 30 40 DFEB COc1cc(/C=N\O)ccc1OCC(=O)Nc1ccc(C)cc1 137777063 NHFONEIHPABHRY-ZDLGFXPLSA-N 314.341 2.829 30 40 DFEB CCCC[C@@H](C)C(=O)Nc1nn(-c2ccc(C#N)cn2)cc1C 330031644 BUUCJTDJBRDAFK-GFCCVEGCSA-N 311.389 3.212 30 40 DFEB CC(C)[C@@H](CCO)NCc1ccc(C#N)cc1Br 97096334 FBMSRLKXKUHSRF-CQSZACIVSA-N 311.223 2.817 30 40 DFEB CCOC(=O)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3175406 CFCWIKRWCSFQRX-UHFFFAOYSA-N 322.364 2.580 30 40 DFEB COc1c([C@@H]2CCCN2C(=O)c2ccc(C#N)cc2)c(C)nn1C 72234241 BLTSTWNBGKEUIG-HNNXBMFYSA-N 324.384 2.586 30 40 DFEB C=CCn1nnc(NC(=O)/C=C/c2ccc(-c3ccccc3)o2)n1 10010801 GNGCYSWIYGNRDC-PKNBQFBNSA-N 321.340 2.771 30 40 DFEB CCOC(=O)C(C(=O)c1ccncc1)=C1Nc2ccccc2N1 6503935 OWPLISVBIVTVOF-UHFFFAOYSA-N 309.325 2.577 30 40 DFEB C#CCOc1ccc(NC(=O)N(C)[C@H]2CCN(C)[C@H](C)C2)cc1 96434750 IKTLSZDSUUJPLZ-ZBFHGGJFSA-N 315.417 2.645 30 40 DFEB N#Cc1cc(F)ccc1N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 91505082 NUPDLQBMOYXYOR-SJKOYZFVSA-N 313.376 2.677 30 40 DFEB CC(C)(Oc1ccc(C#N)cc1)C(=O)N1CCc2cnccc21 97084706 KSLFBEKCXXOVAM-UHFFFAOYSA-N 307.353 2.700 30 40 DFEB CSC1=N[C@@H](c2ccc3c(c2)OCO3)C(C(C)=O)=C(C)N1C 408732285 TWEPOGDSTUWGKE-HNNXBMFYSA-N 318.398 2.984 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(OCC)cc2OCC)C1=O 409140692 HZTKFNAZJGIZPM-GXDHUFHOSA-N 316.357 2.563 30 40 DFEB COC1(C(=O)Nc2ccc(OC(C)=O)cc2C#N)CCCCC1 225805754 GPZKZHHMSWKTBW-UHFFFAOYSA-N 316.357 2.771 30 40 DFEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(F)(F)F 1504244774 HWOBSNLUGMYOHV-UHFFFAOYSA-N 315.100 2.602 30 40 DFEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 244541 PPCLDLZRPIWVDQ-UHFFFAOYSA-N 318.354 2.604 30 40 DFEB COc1cccc([C@H]2Nc3nonc3NC3=C2C(=O)CCC3)c1 12390556 BXWJKHURGSFGQM-CQSZACIVSA-N 312.329 2.664 30 40 DFEB C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)c1ccc(C#N)cc1F 8222014 BLNQVQIMUBSWSZ-ABAIWWIYSA-N 318.348 2.549 30 40 DFEB N#Cc1ccccc1CN(C[C@H]1CCCO1)C[C@H]1CCCO1 47774927 PQOIQHAXEKZFIW-QZTJIDSGSA-N 300.402 2.718 30 40 DFEB CCOC(=O)NCCC(=O)N(CC)[C@@H](C)c1ccc(C#N)cc1 56222390 QXMJXQKQZUDVLH-ZDUSSCGKSA-N 317.389 2.604 30 40 DFEB C[C@H](Cc1ccc(O)c(O)c1)Nc1ccc(C#N)cc1[N+](=O)[O-] 96006328 FABYWLJKMNTBAE-SNVBAGLBSA-N 313.313 2.921 30 40 DFEB CC(=O)N[C@H](CC(=O)Nc1cccc(C#N)c1)c1ccccc1 7265555 JZXWUOCYWRWUBL-QGZVFWFLSA-N 307.353 2.764 30 40 DFEB COc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N\O)cc1 18045137 NAMNIWFRIPQVAO-NVMNQCDNSA-N 324.340 2.563 30 40 DFEB C[C@H](OC[C@@H]1CCCO1)C(=O)[C@H](C#N)c1nc2ccccc2o1 71803558 RIXWJEYHGFXTKH-AVGNSLFASA-N 314.341 2.588 30 40 DFEB CCCCNC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 71803102 RRJJUYBKMALVRA-UHFFFAOYSA-N 301.390 2.911 30 40 DFEB N#Cc1cccc(C(=O)c2cccc(CN3CCOCC3)c2)c1 43210985 IDNMKZQAWMGPTJ-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB CCSCC[C@@H](C)N(C)S(=O)(=O)c1ccc(C#N)cc1 96436456 UIXOQTAVNPXMIF-GFCCVEGCSA-N 312.460 2.710 30 40 DFEB C[C@H]1C[C@@H](c2ccccc2)[C@H](C)N1S(=O)(=O)CCCC#N 96428316 NBZKVDXTUBEMOD-OFQRWUPVSA-N 306.431 2.886 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 4305360 AKFHCKXNAMBAKX-PLYCEOIHSA-N 319.364 2.699 30 40 DFEB C=CCn1c(N)nnc1S[C@@H](C)c1nc(C(C)(C)C)no1 32779024 SDFUSSUDXUOJFD-QMMMGPOBSA-N 308.411 2.580 30 40 DFEB CCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 59456806 VSGSHGFDCDELKK-UHFFFAOYSA-N 301.371 2.819 30 40 DFEB C=CCn1c(=O)c2ccccc2n2c(SCCC)nnc12 3290947 ZLJAMOOSCFYTGL-UHFFFAOYSA-N 300.387 2.732 30 40 DFEB Cc1ccccc1OC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 36714199 ZZYAPBWVMXZGQW-UHFFFAOYSA-N 300.240 2.799 30 40 DFEB O=C1CSC(=N/N=C/c2ccc(-c3ccc(F)cc3)o2)N1 408977604 XMEILLMKNUDDLE-FRKPEAEDSA-N 303.318 2.639 30 40 DFEB C/N=C1/S/C(=C/c2cccc(Br)c2)C(=O)N1C 408929757 NOTNJJBTYDBATD-ZZZNDOSKSA-N 311.204 2.981 30 40 DFEB C[C@@H](Sc1nnnn1C[C@H]1CCCO1)c1cccc(C#N)c1 189818353 XGGIXCSKPGLQTR-BXUZGUMPSA-N 315.402 2.577 30 40 DFEB CN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)o1 195579756 NNLJRKSINMWLEA-UHFFFAOYSA-N 316.448 2.703 30 40 DFEB C[C@H](/C(=N/O)c1ccc(-c2ccccc2)cc1)S(C)(=O)=O 96524478 BERNTJSWEZOXIG-WGKGOADCSA-N 303.383 2.965 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cccc2nsnc12 660066661 FZWGFFKSSZDYCQ-PHIMTYICSA-N 321.427 2.563 30 40 DFEB N#Cc1cc(Br)ccc1N[C@H]1CCC[C@@H](C(N)=O)C1 96008478 VMXPHTYEEYWNPM-SKDRFNHKSA-N 322.206 2.777 30 40 DFEB N#CCN(C(=O)COC(=O)C1CCCCC1)c1ccccc1 6376538 IHRBZTGDXWAJAK-UHFFFAOYSA-N 300.358 2.667 30 40 DFEB COc1cc(C=O)ccc1OCC(=O)ONc1ccccc1C 20328914 ARZWYYTYSISZER-UHFFFAOYSA-N 315.325 2.765 30 40 DFEB N#CC1(C(N)=O)[C@@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1 51330224 GWLTXSZMSARZEP-QZTJIDSGSA-N 318.376 2.912 30 40 DFEB C/C(=N\NC(=S)c1cccnc1)[C@H]1COc2ccccc2O1 12436745 ZQPNDCZNXXVMRV-CLXYIWAZSA-N 313.382 2.563 30 40 DFEB CCN(CC)C(=O)C1CCN(c2c(F)cc(C#N)cc2F)CC1 58282811 KCOSQZHRJZSQEX-UHFFFAOYSA-N 321.371 2.921 30 40 DFEB C[N+](C)(CC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1 2294736 BNCGRISFKYZBCL-UHFFFAOYSA-O 314.365 2.810 30 40 DFEB CN1NC(=N)/C(=N\Nc2c(Cl)cc(Cl)cc2Cl)C1=N 3767497 XBZCNEAMNOXNMS-DRRYLYEWSA-N 319.583 2.819 30 40 DFEB CCOC(=O)c1cs/c(=N/N=C/C=C/c2ccccc2)n1C 3768255 HXXOUZOQDQKSQK-WNIKWZEVSA-N 315.398 2.863 30 40 DFEB C=CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2 8691076 BZMMSFAELRGINY-UHFFFAOYSA-N 319.430 2.610 30 40 DFEB N#CCC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 195567618 BFPWQYUVWCOLSX-UHFFFAOYSA-N 317.392 2.814 30 40 DFEB N#Cc1ccccc1NC1CCN(c2ccc([N+](=O)[O-])cn2)CC1 585140380 CVRAAJCDYVGKNS-UHFFFAOYSA-N 323.356 2.942 30 40 DFEB CC/N=C(/NCc1noc(C)n1)N[C@H](C)c1ccccc1Cl 88920786 ULMFOANLKHCAGM-SNVBAGLBSA-N 321.812 2.848 30 40 DFEB COc1ccccc1N1CCN(Cc2ccc(C#N)cc2)CC1 23749305 BDHTYQFBEOERRD-UHFFFAOYSA-N 307.397 2.889 30 40 DFEB CN1[C@H]2CC[C@H]1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1 100512395 JMGRVFAALAEULJ-LWIAATASSA-N 317.392 2.989 30 40 DFEB CC(=O)c1cccc(N/C=C2\C(=O)Oc3ccccc3C2=O)c1 100642436 QSVUQNPHTLRWSR-GDNBJRDFSA-N 307.305 2.987 30 40 DFEB COc1ncccc1CNc1nc(C(F)(F)F)ccc1C#N 71908972 HQRLBERBAIZAMN-UHFFFAOYSA-N 308.263 2.988 30 40 DFEB Cc1noc2c1[C@@H](c1ccc(O)c(O)c1)C1=C(CCCC1=O)N2 13692106 IIEDILMSNBTWKL-OAHLLOKOSA-N 312.325 2.959 30 40 DFEB CCc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 5012155 FVJMKJOZNFQLEN-UHFFFAOYSA-N 318.380 2.842 30 40 DFEB N#CCCNC(=O)COC(=O)c1ccccc1Oc1ccccc1 6350868 KHTDLUFLBRRTBZ-UHFFFAOYSA-N 324.336 2.666 30 40 DFEB C#CCN(Cc1ccc(C)cc1)C(=O)Cc1csc2nccn12 95420531 WSRVYFKYRFVVNQ-UHFFFAOYSA-N 323.421 2.909 30 40 DFEB C[C@@H](CO)NC(=O)c1ccc(NCCCC(C)(C)C#N)cc1 95417987 HUGDWUVERSHKQF-ZDUSSCGKSA-N 303.406 2.539 30 40 DFEB Cn1cc(C#N)cc1C(=O)NCCc1ccccc1C(F)(F)F 75107015 ASLAJLXUEJIIQH-UHFFFAOYSA-N 321.302 2.888 30 40 DFEB Cc1ccc(NC(=O)CCNc2nc(C)cc(C)c2C#N)nc1 89652296 JXZCVVNFGSVANX-UHFFFAOYSA-N 309.373 2.714 30 40 DFEB C=C(C)COCCNC(=O)N[C@H]1CCCOc2ccccc21 89914052 GHTGNEZZYNWOMG-HNNXBMFYSA-N 304.390 2.792 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OC(C)C)C1=O 409139755 BVQLXHGYJCKOME-JLHYYAGUSA-N 316.357 2.561 30 40 DFEB Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N/n2cnnc2)c1C 408915822 ZPQCYWLXKGIYHE-DNTJNYDQSA-N 323.356 2.574 30 40 DFEB N#Cc1ncn(CCOc2ccccc2C(F)(F)F)c1C#N 97379990 DBUVNAQTZQNHRX-UHFFFAOYSA-N 306.247 2.724 30 40 DFEB COc1cc(CN[C@@](C)(CO)C2CCCCC2)ccc1C#N 281598929 FSQDYYXELZONST-SFHVURJKSA-N 302.418 2.988 30 40 DFEB Cc1cccc(C2(C(=O)NCCNc3ncccc3C#N)CC2)c1 53514805 KXFAMJDYVNDDOR-UHFFFAOYSA-N 320.396 2.522 30 40 DFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@@H]2c2ccccc2)cc1 104105734 AVDLUPXTKLLMLU-IBOXJLQUSA-N 323.348 2.747 30 40 DFEB COc1ccc(C#N)cc1NC(=O)CC1(C(=O)O)CCCCC1 64611668 CPHWQXSWOGNBEI-UHFFFAOYSA-N 316.357 2.931 30 40 DFEB CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccc(C)c(C)c1 5243218 ORAZECWHZDIQJJ-YGROJOGNSA-N 318.398 2.816 30 40 DFEB C/C(=N\NC(=S)c1cccnc1)[C@@H]1COc2ccccc2O1 4817338 ZQPNDCZNXXVMRV-LZNAANCOSA-N 313.382 2.563 30 40 DFEB Cc1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1N 7307227 DHODIAZHOOJEQZ-LBPRGKRZSA-N 323.352 2.633 30 40 DFEB COc1ccc(/C=N/Nc2nc3ccccc3nc2O)cc1OC 16693395 SUBYHWLXVGMOLS-VCHYOVAHSA-N 324.340 2.799 30 40 DFEB O=S(=O)(/N=C(\O)CC[C@@H]1CCCO1)c1ccc(Cl)cc1 48418261 ODEQUMYEIZLLLN-NSHDSACASA-N 317.794 2.944 30 40 DFEB N#C[C@@H](NC(=O)[C@H](C1CC1)N1CCCC1)c1ccc(Cl)cc1 97135182 YVXFATJFMFVVSO-CVEARBPZSA-N 317.820 2.895 30 40 DFEB C=C(C)CN1CCN(C(=O)[C@@H](CC)Oc2ccccc2F)CC1 19499420 IXCKAFPVURRGGG-MRXNPFEDSA-N 320.408 2.703 30 40 DFEB COc1ccc(C(=O)/C=C/c2c(O)c3cccnc3[nH]c2=O)cc1 5386839 UXMOLBBEIGMCNI-CMDGGOBGSA-N 322.320 2.533 30 40 DFEB CC(=O)OC[C@H]1CCCC2=C(C)C(=O)CC[C@@]21COC(C)=O 343223 CYTFCQKMUVKECJ-PBHICJAKSA-N 308.374 2.579 30 40 DFEB CCc1nc2ccccc2n1CC(=O)[C@@H](C#N)c1ccccn1 41493290 PWEZBTGBXAPKNK-ZDUSSCGKSA-N 304.353 2.870 30 40 DFEB N#CCN(Cc1ccccc1)C(=O)c1cc2ccccc2oc1=O 54347602 VYHCBUYSDUXIGQ-UHFFFAOYSA-N 318.332 2.959 30 40 DFEB CN(CC(=O)N1CCC[C@@H]1C1CCCC1)c1ccc(C#N)cn1 71827073 AJQYPDVDYGUZTI-MRXNPFEDSA-N 312.417 2.571 30 40 DFEB Cc1ccccc1NC(=S)N/N=C1/C(=O)Nc2ccccc21 6491465 FXGSHYGXXTVPPP-UHFFFAOYSA-N 310.382 2.638 30 40 DFEB CCOc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cn1 93243014 VENGIQMNMFLBBT-GFCCVEGCSA-N 306.325 2.847 30 40 DFEB NC(=O)Cn1cc(/C=N\c2cccc([N+](=O)[O-])c2)c2ccccc21 409386629 VYONDARCDWDGAG-OCKHKDLRSA-N 322.324 2.785 30 40 DFEB C=CCNC(=O)N(C)C1[C@H](C)CN(Cc2ccccc2)C[C@H]1C 84705621 YDCNHBMRRIPFMS-HZPDHXFCSA-N 315.461 2.970 30 40 DFEB N#Cc1ccccc1OCC(=O)Nc1cc(C(F)(F)F)ccn1 180558257 QKBONEUROXGPEL-UHFFFAOYSA-N 321.258 2.990 30 40 DFEB CN(/C(O)=N/CCc1cc2ccccc2[nH]1)C1CCOCC1 328785173 IPYFOBQLZHGFPQ-UHFFFAOYSA-N 301.390 2.735 30 40 DFEB COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1 40267837 MXLXRPWQOJEGGZ-INIZCTEOSA-N 323.352 2.692 30 40 DFEB C[C@@H](Nc1ccc(C#N)cn1)[C@H]1CN(Cc2ccccc2)CCO1 95400755 OBTDJGRLGAWVAX-CRAIPNDOSA-N 322.412 2.655 30 40 DFEB N#Cc1nccnc1Oc1ccc(I)cc1 54376854 BIVBMYUSNDADSO-UHFFFAOYSA-N 323.093 2.745 30 40 DFEB CCCNC(=S)N/N=C\C(C)=N\Nc1ccc(Cl)cc1 17063214 CUGURAAQJLEXAZ-ZAGBYUSBSA-N 311.842 2.988 30 40 DFEB O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccccc2OC(F)F)N1 4247105 JUFMVSPUVBDBEJ-CYBMUJFWSA-N 308.284 2.649 30 40 DFEB COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1 8468705 KIVDNNDGISUGKU-MRXNPFEDSA-N 317.385 2.741 30 40 DFEB biogenic C=CCNc1c(C(=O)OCC)cnc2ccc([N+](=O)[O-])cc12 20405768 VWIRFLPRDUWZTJ-UHFFFAOYSA-N 301.302 2.918 30 40 DFEB CC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1cc(C#N)ccc1F 69920253 MLJLQACAJZVTMC-MSOLQXFVSA-N 315.392 2.673 30 40 DFEB N#Cc1ccc(F)c(CN2CCN(C(=O)c3ccccc3)CC2)c1 12688533 RXTIBJFBMHGELO-UHFFFAOYSA-N 323.371 2.655 30 40 DFEB CCN(CCNC(=O)N1CCC(C#N)CC1)c1ccccc1C 57993767 VOOMHZZKSXAZBK-UHFFFAOYSA-N 314.433 2.767 30 40 DFEB C=CCOC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12777096 RXULIPZFRSKNSU-UHFFFAOYSA-N 312.369 2.856 30 40 DFEB CCCCCCCCCCNC(=S)NN1CCOCC1 100980518 DWCAVWKLKGWDLH-UHFFFAOYSA-N 301.500 2.838 30 40 DFEB C=CCNS(=O)(=O)c1cc(Cl)c(OCC)cc1Cl 11566144 QDLKRZMSHUMTHJ-UHFFFAOYSA-N 310.202 2.856 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2O 118936743 JGXKJMMMNKXSBZ-LXKHFVGGSA-N 302.414 2.868 30 40 DFEB CC(C)(C)n1ccn(CN(CCC#N)C[C@@H]2CCOC2)c1=S 71856492 LCVXGUHPCXUBJX-AWEZNQCLSA-N 322.478 2.984 30 40 DFEB COc1ccc(-c2n[nH]c(NC(=O)c3ccc(C#N)cc3)n2)cc1 8115937 BICFICZEYHQDPR-UHFFFAOYSA-N 319.324 2.604 30 40 DFEB COc1cccc(/C=N\O)c1OS(=O)(=O)c1ccc(C)cc1 216782837 KZKUEAXOLMSUTR-YBEGLDIGSA-N 321.354 2.579 30 40 DFEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)C1 225867559 LOXPAMLTVIZZEA-GUTXKFCHSA-N 302.422 2.603 30 40 DFEB N#Cc1cc(NCCc2ccc[nH]2)nc2ccc([N+](=O)[O-])cc12 195575622 MKIXEZGDJNMANQ-UHFFFAOYSA-N 307.313 2.997 30 40 DFEB N#Cc1ccc(OC[C@@H](O)COc2cccc(F)c2F)cc1 95439069 CQAWCIWUBPMYEX-GFCCVEGCSA-N 305.280 2.655 30 40 DFEB Cc1oncc1CN1CCC[C@H](COc2cc(C#N)ccn2)C1 1776001351 OHQXQEUMYDRZJX-HNNXBMFYSA-N 312.373 2.541 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C/c2ccc([N+](=O)[O-])cc2)cc1 66195 JDAGFCHJZHPJRY-XNTDXEJSSA-N 304.327 2.711 30 40 DFEB Cc1csc(N2CCN(Cc3ccc(C#N)cc3F)CC2)n1 47889838 BBTPAAPQAVQPSG-UHFFFAOYSA-N 316.405 2.785 30 40 DFEB CCOc1ccc(C#N)cc1NCC(=O)N1CCC[C@H](C)C1 58157859 WHPKKAOWLVVGLY-ZDUSSCGKSA-N 301.390 2.627 30 40 DFEB C[C@H]1C[C@H](OC[C@H](S)CN2CCN(C)CC2)CC(C)(C)C1 22862463 GIYLELCMDHKFKH-HRCADAONSA-N 314.539 2.764 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)/N=C(\O)CC[C@@H]2CCCO2)c1 48472419 LOOHZKFCIRWEBK-ZDUSSCGKSA-N 311.403 2.908 30 40 DFEB N#Cc1cnn(C(=O)c2ccc(SC(F)(F)F)cc2)c1N 64447070 SSPJHTWVEARXKS-UHFFFAOYSA-N 312.276 2.637 30 40 DFEB Cc1nc(C(=O)N[C@@H]2[C@@H]3CCc4ccccc4[C@@H]32)ccc1C#N 89536859 BCJZKZDKFNPSME-BPQIPLTHSA-N 303.365 2.720 30 40 DFEB C=CCCCNc1cc(C(=O)N2CCOCC2)ccc1OC 77245641 DUYUEVPKXPHYGI-UHFFFAOYSA-N 304.390 2.546 30 40 DFEB CC(C)(C)OC(=O)N1CCC(CCn2ccnc2C#N)CC1 194558781 YGQVYMJSDBDHDI-UHFFFAOYSA-N 304.394 2.792 30 40 DFEB CCc1cc2nncn2c(SCc2cc(F)ccc2C#N)n1 390833595 JXFAUAGKBWUVHZ-UHFFFAOYSA-N 313.361 2.990 30 40 DFEB Cc1nc(SCC(=O)NCC(F)(F)F)c(C#N)c(C)c1C 7058840 PIZJIIDSTOJEJE-UHFFFAOYSA-N 317.336 2.649 30 40 DFEB CCOc1ccc(CCNC(=O)C(C)(C)C#N)cc1OCC 40122739 KRDSMDGESDXDEL-UHFFFAOYSA-N 304.390 2.692 30 40 DFEB CCCCCCCC(=O)Nc1ccn(CCN2CCOCC2)n1 101027015 NAECLXWQFFFTIH-UHFFFAOYSA-N 322.453 2.514 30 40 DFEB CCn1cc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)c(C)n1 2766526 LDGBIGLMMYPUIA-NWDGAFQWSA-N 324.310 2.940 30 40 DFEB N#C[C@H](C1CCCCC1)N1CCN(C(=O)c2ccsc2)CC1 54345433 QMWIWNYHNUIAQJ-MRXNPFEDSA-N 317.458 2.978 30 40 DFEB N#Cc1cc(NC2CCC3(CC2)OCCO3)ccc1[N+](=O)[O-] 97144505 DTHUDZVERJYJQY-UHFFFAOYSA-N 303.318 2.564 30 40 DFEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCCC3)C(=O)O[C@@H]1C2 4084432 JQYDLNMBBDOHSZ-AUTURXRWSA-N 319.445 2.609 30 40 DFEB biogenic C[C@@H](NC(=O)c1ncoc1[C@H]1CCCO1)c1cccc(C#N)c1 72304546 MOCFQDNHNGOEKQ-BXUZGUMPSA-N 311.341 2.889 30 40 DFEB CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 5825099 PYZOZKKUKGNTFZ-IDUWFGFVSA-N 324.288 2.957 30 40 DFEB biogenic N#CC1(NC(=O)COc2c(F)c(F)cc(F)c2F)CCCC1 4957555 LHCGGRUWVYSNNR-UHFFFAOYSA-N 316.254 2.574 30 40 DFEB COc1ccc(NC(=O)/C=N/OCCOc2ccccc2)cc1 15397082 NWCQHVWHCDQEQP-QGOAFFKASA-N 314.341 2.715 30 40 DFEB CC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(F)cc1 66087693 DAYKCJVICNKXFO-AWEZNQCLSA-N 304.346 2.675 30 40 DFEB C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1S(=O)(=O)CCCC#N 96428313 NBZKVDXTUBEMOD-YCPHGPKFSA-N 306.431 2.886 30 40 DFEB Cn1cc(N2CC[C@H](Nc3c(Cl)cccc3C#N)C2)cn1 96429524 HOGMYXRKARTJPG-LBPRGKRZSA-N 301.781 2.636 30 40 DFEB Cc1c(C(=O)/C=C/c2ccnn2C)cnn1-c1ccc(F)cc1 96134017 YLUKXPBSKSDCOY-BQYQJAHWSA-N 310.332 2.949 30 40 DFEB C=CCNc1nc(Nc2cc(Cl)ccc2OC)nc(OC)n1 5027562 OCRCGOOKZVJXFL-UHFFFAOYSA-N 321.768 2.884 30 40 DFEB Cc1nc(N/C(N)=N/C(=O)Nc2ccccc2)nc2ccccc12 12436464 ORHFLZOARRXFNU-UHFFFAOYSA-N 320.356 2.897 30 40 DFEB C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(-n2cncn2)cc1 6541040 BKLGQEGKGLCQBI-ZDUSSCGKSA-N 317.352 2.630 30 40 DFEB N#CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 6790506 KMFLJZYPFRFLDI-UHFFFAOYSA-N 323.308 2.520 30 40 DFEB C[C@@H](NS(=O)(=O)Cc1ccccc1)c1ccc(C#N)cc1 30360079 KHZXSOWQJSNJBY-CYBMUJFWSA-N 300.383 2.739 30 40 DFEB COc1cc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C#N)ccc1O 551103 XTIZMPCMQOYJEN-GZMMTYOYSA-N 320.395 2.528 30 40 DFEB COc1cc(OC)c(C#N)c(S(=O)(=O)Cc2ccccc2)c1 97990 IKDNLGCHWXLXIH-UHFFFAOYSA-N 317.366 2.549 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)NC(=O)C[C@H]12 6417107 GPOVAOHLINYWJX-IJCKYZCQSA-N 315.413 2.771 30 40 DFEB Cc1oc(NC(=O)CN2CCc3sccc3C2)c(C#N)c1C 22277763 SUWNICFQZZXHFJ-UHFFFAOYSA-N 315.398 2.826 30 40 DFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCC(C)CC1 22956502 VCWSEKIXONCTKT-UHFFFAOYSA-N 302.422 2.605 30 40 DFEB Cc1c(CNC2CCN(Cc3ccccc3)CC2)cc(C#N)n1C 23654256 CLOPZJPZPWNFJG-UHFFFAOYSA-N 322.456 2.959 30 40 DFEB Cc1ccccc1OCc1ccc(/C=N/n2cnnc2S)o1 36611107 SFBKHZYUBLLUKA-CAOOACKPSA-N 314.370 2.929 30 40 DFEB N#Cc1ccc(NCc2cccc(Cn3cncn3)c2)c(F)c1 65552007 BXFQPVKPRZSGDW-UHFFFAOYSA-N 307.332 2.949 30 40 DFEB C[C@@H](CC#N)Sc1ccccc1NS(=O)(=O)c1cn[nH]c1 66813938 RNCOCWUPKMEQRU-JTQLQIEISA-N 322.415 2.605 30 40 DFEB CC(C)Oc1ccc(C#N)cc1NC(=O)N(C)C[C@@H]1CCCO1 69036988 HCNIYDSNTIXYNF-AWEZNQCLSA-N 317.389 2.988 30 40 DFEB N#Cc1ccc(C(=O)N(CCc2cccc(F)c2)C2CC2)nc1 70958126 VHNBAAJBSYVAHY-UHFFFAOYSA-N 309.344 2.940 30 40 DFEB N#CCCn1ccc(NC(=O)NCCc2c[nH]c3ccccc23)n1 71912178 OXSCJXOCVKFLLF-UHFFFAOYSA-N 322.372 2.642 30 40 DFEB CCOc1ccc(CN(C)C(=O)c2cc(C#N)c[nH]2)cc1OC 95406880 NZLOTGIOFKGAIV-UHFFFAOYSA-N 313.357 2.566 30 40 DFEB CCCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccccc2)C1=O 95483658 UWHPFLBZUAKXBR-AWEZNQCLSA-N 318.373 2.507 30 40 DFEB Cc1noc(-c2ccccc2C(=O)[C@@H](C#N)c2ccccn2)n1 97235991 VDOIYVNZJSWUFJ-AWEZNQCLSA-N 304.309 2.930 30 40 DFEB Cc1c(N=C(O)N2CCC[C@@H](C(=N)O)C2)cccc1N(C)C 330032478 NWSFFKHURFELDD-GFCCVEGCSA-N 304.394 2.854 30 40 DFEB COC(=O)[C@@H](Cc1ccc(F)cc1)Sc1cc(C#N)ccn1 390833146 CUKGUPXNGAZYMB-CQSZACIVSA-N 316.357 2.969 30 40 DFEB COc1ccc([N+](=O)[O-])cc1/N=C\c1ccc(O)c([N+](=O)[O-])c1 408904498 KJYARTICJUPZAT-NVNXTCNLSA-N 317.257 2.968 30 40 DFEB C=CCNC(=O)c1ccccc1[S@](=O)c1ccccc1C#N 3105258 KTPBNJAAAOXVDG-QFIPXVFZSA-N 310.378 2.641 30 40 DFEB CCOC(=O)c1csc(N/N=C(\C)c2cccc(O)c2)n1 4475451 PEALSSQVCPPXTQ-CXUHLZMHSA-N 305.359 2.862 30 40 DFEB Cn1ccc(NC(=O)c2occc2COc2cccc(C#N)c2)n1 69562126 VJVLFXKSPMHTNH-UHFFFAOYSA-N 322.324 2.716 30 40 DFEB CCn1cc(C(=O)/C=C/c2ccc(-n3cncn3)c(C)c2)cn1 78693951 GOOMFIXDTDUDGP-FNORWQNLSA-N 307.357 2.688 30 40 DFEB N#Cc1ccc(F)c(COC(=O)c2ccccc2[N+](=O)[O-])c1 29867307 OSXBSODWCVBWEI-UHFFFAOYSA-N 300.245 2.963 30 40 DFEB C/C(=N\C(=O)OCc1ccc([N+](=O)[O-])cc1)N1CC[C@H](S)C1 59303160 ZQWBMXVEMVZOQI-LERPTODRSA-N 323.374 2.654 30 40 DFEB in-vitro N#Cc1cnc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)c(Cl)c1 1889070224 CNMAVIYLMXCDMC-STQMWFEESA-N 302.809 2.527 30 40 DFEB Cc1ccccc1/C=C/C(=O)NCCNc1ccc(C#N)cn1 31539095 JOFMHFJCUXJZNJ-VQHVLOKHSA-N 306.369 2.503 30 40 DFEB N#C[C@H](C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccn1 41493707 OSABYYQQPYKEEJ-HNNXBMFYSA-N 305.337 2.920 30 40 DFEB Cc1ccc[n+]([C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C)c1 4902500 OCOMBGIZWHRXTL-CYBMUJFWSA-O 300.338 2.699 30 40 DFEB CCC(=O)N1CCCN(c2cc(C#N)c3ccccc3n2)CC1 72290339 NGQMUMAYFBWLFD-UHFFFAOYSA-N 308.385 2.555 30 40 DFEB COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(C)n1 100556977 FGWKCXHLWPSNSU-QGZVFWFLSA-N 312.369 2.531 30 40 DFEB COCCCCCO/N=C/C(=O)Nc1ccc(F)cc1F 83902477 AZHKZTLBKATLNW-LICLKQGHSA-N 300.305 2.722 30 40 DFEB CNC(=S)N/N=C/c1ccc(OCc2ccccc2F)cc1 4551586 ZAEODMZIVLERTC-VXLYETTFSA-N 317.389 2.833 30 40 DFEB N/N=C/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1 5483158 VVRLWWQRSHQBDB-KKFOIGKRSA-N 300.749 2.935 30 40 DFEB O=C(/C=C/c1cccnc1)c1ccc(N2CCOCC2)c(F)c1 7586429 UKXKAUMGWMIEQD-ZZXKWVIFSA-N 312.344 2.953 30 40 DFEB CC(C)[C@H](NC(=O)Nc1cccc(C#N)c1)c1nnc2n1CCC2 69706362 YGGYULKFDDMBFX-HNNXBMFYSA-N 324.388 2.615 30 40 DFEB C[C@@H](C[C@@H](O)c1ccccc1)NC(=O)NCC#Cc1ccccc1 95412362 DEUVKOLJEUARLQ-QFBILLFUSA-N 322.408 2.850 30 40 DFEB N#Cc1cccc(NC(=O)NC[C@H](CCO)c2ccccc2)c1 77508013 YFUCXQDPGMHVMC-INIZCTEOSA-N 309.369 2.846 30 40 DFEB CCCCCCCNC(=O)CCC(=O)NCc1ccccn1 98044739 UERGYQLRQRYPOY-UHFFFAOYSA-N 305.422 2.565 30 40 DFEB CCOC(=O)C(Cl)=NNc1ccc(Br)cc1 299888270 CEERDXLTOMBNPH-UHFFFAOYSA-N 305.559 2.976 30 40 DFEB Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-] 4535145 SWMXNDUQHOWHJB-VIZOYTHASA-N 302.246 2.541 30 40 DFEB CN(Cc1cccc(C#N)c1)C[C@@H](O)COc1ccc(F)cc1 26329552 VLYIZLWANWWIMU-QGZVFWFLSA-N 314.360 2.569 30 40 DFEB Cc1csc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1 57431411 CVIXVDRAAHDWKX-UHFFFAOYSA-N 318.446 2.574 30 40 DFEB O=C(NCC#Cc1ccccc1)c1cncn1-c1ccccc1 58356439 MUNIADVHLSLMNJ-UHFFFAOYSA-N 301.349 2.654 30 40 DFEB O=C1N/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccccc1 4070616 CTYDRYNMIHUZGV-GYZOOYGHSA-N 309.394 2.851 30 40 DFEB C=CCNC(=S)N/N=C/c1cc(Cl)c(O)c(Cl)c1 4510613 KETFSPZZZXUMQB-GIDUJCDVSA-N 304.202 2.683 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 4732026 VOLYIONDIUIPPW-CYBMUJFWSA-N 323.327 2.689 30 40 DFEB C=CCNC(=O)c1ccc(N[C@H]2CCO[C@H]2c2ccccc2)nc1 84638148 ANDSMPAZQZUZSR-WMZOPIPTSA-N 323.396 2.940 30 40 DFEB CCS[C@@H]1CC[C@]1(O)CNc1nnc(CC)c(CC)c1C#N 95412129 ZVAPAKWRZFYCBA-ZBFHGGJFSA-N 320.462 2.532 30 40 DFEB N#Cc1ccc(Cl)cc1NCCC(=O)NCc1ccncc1 71914513 JCZMNZGGLRCQRL-UHFFFAOYSA-N 314.776 2.725 30 40 DFEB COC[C@@](C)(C#N)NC(=O)c1ccc(-c2ccc(C)o2)s1 97081418 DZVHYEIUVSVSTH-OAHLLOKOSA-N 304.371 2.975 30 40 DFEB CC/N=C1/S/C(=C\c2cccc(OC)c2O)C(=O)N1CC 408929376 JDHTXAYCLUFWSZ-YBSBXGAKSA-N 306.387 2.713 30 40 DFEB C/C(=N/Nc1nc2ccccc2n2cnnc12)c1cccnc1 33623138 HCHKWIPWKBSIGX-JAIQZWGSSA-N 303.329 2.509 30 40 DFEB CCNC(=S)N/N=C/c1ccc(O[C@H](C)CC)c(OC)c1 409371647 FUWYGXQEJCRNRU-JDAJCMJVSA-N 309.435 2.690 30 40 DFEB CCS[C@H](C)c1noc(CN(C)c2cccc(C#N)n2)n1 97228337 OAHKLGBODASIIX-SNVBAGLBSA-N 303.391 2.787 30 40 DFEB COc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1[N+](=O)[O-] 14258213 XTWWHPBVKQKJOD-UHFFFAOYSA-N 315.260 2.866 30 40 DFEB Cc1cc(C)n(CC(=O)Nc2cccc(Cl)c2)c(=O)c1C#N 127060 GKBPNSUCMFLTOS-UHFFFAOYSA-N 315.760 2.629 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 102148521 DIFRWNBJNFZOJI-KCQAQPDRSA-N 312.369 2.866 30 40 DFEB COc1ccc(-c2ccc(C#N)c(SCC(=O)O)n2)cc1 12249720 OKQQKBRXMUABNE-UHFFFAOYSA-N 300.339 2.806 30 40 DFEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1cc(F)cc(F)c1 103503918 YAPSXIJJKVJCJO-CQSZACIVSA-N 306.312 2.736 30 40 DFEB CCN1CCN(c2ccc(Nc3ccc(C#N)cn3)cc2)CC1 57882548 KZXHMDZEKLFLQK-UHFFFAOYSA-N 307.401 2.839 30 40 DFEB COC(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 48813205 CGRMMOQYVLRSEC-ZDUSSCGKSA-N 319.320 2.840 30 40 DFEB C=CCNC(=O)[C@@H](C)Sc1nccn1-c1ccc(OC)cc1 7178388 HYCFUHUKXDHPOE-GFCCVEGCSA-N 317.414 2.664 30 40 DFEB C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc2c(c1)CCC2 8285703 TYMIAFVGYZCASZ-QUYZQLMHSA-N 317.458 2.542 30 40 DFEB C=CCN1C(=O)c2ccc(C(=O)N[C@@H](C)c3ccco3)cc2C1=O 8360228 FEEZPEWTCXKKFF-NSHDSACASA-N 324.336 2.553 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)n1 69816843 JVJDHILYFQTAAS-GOSISDBHSA-N 309.417 2.679 30 40 DFEB CCOc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1 18222892 JDNUQXZCEQTESG-UHFFFAOYSA-N 308.385 2.589 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2O)c([N+](=O)[O-])c1 38520491 XJOPIKWRRWNIRV-ZSOIEALJSA-N 302.246 2.655 30 40 DFEB C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)C(C)C 222910808 XDNWADZMUZYYFJ-ZDUSSCGKSA-N 306.381 2.501 30 40 DFEB C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1 5009980 DSVXXHGXZHJRED-VBKFSLOCSA-N 310.353 2.661 30 40 DFEB C/C(=N\NC(=S)Nc1ccc(C)cc1)c1nc2ncccc2[nH]1 17257651 SLRJSHIDXDIPJC-SRZZPIQSSA-N 324.413 2.977 30 40 DFEB O=C(O)COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O 5322329 NIPNXIWTGICAOT-CHHVJCJISA-N 314.268 2.905 30 40 DFEB N#Cc1ccsc1NC(=O)/C=C/c1cnn(-c2ccccc2)n1 31683419 KTPFAGFJVYNCGM-VOTSOKGWSA-N 321.365 2.852 30 40 DFEB Oc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O 20932508 SBZYLNPUKABZAP-CXUHLZMHSA-N 312.354 2.901 30 40 DFEB C=CCOc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 32561929 FJTAYRJKFFUXDO-LGMDPLHJSA-N 316.382 2.564 30 40 DFEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccnc1 808046 YBCYLXRCPDEWHS-INIZCTEOSA-N 308.337 2.879 30 40 DFEB N#Cc1ccc(NCc2nncn2-c2ccccc2)c([N+](=O)[O-])c1 42100209 WLELKIQSKSMMMT-UHFFFAOYSA-N 320.312 2.659 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100583974 CVRLXNUIZCVEBS-MPGHIAIKSA-N 312.474 2.857 30 40 DFEB Nc1nonc1NC1=CC(=O)C[C@@H](c2cccc(Cl)c2)C1 102331014 YZAHVPRBIUDBSI-VIFPVBQESA-N 304.737 2.748 30 40 DFEB C#Cc1cccc(NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1 12523047 AWIBSALORWDSME-UHFFFAOYSA-N 309.325 2.894 30 40 DFEB C#CCN1CCC(C(=O)N2CCC[C@H]2c2ccc(F)cc2)CC1 57153844 JHFDFIOYXMGLRX-SFHVURJKSA-N 314.404 2.834 30 40 DFEB CCCCCCCCCCS(=O)(=O)c1n[nH]c([N+](=O)[O-])n1 103764355 MVYOXTDNPPYWTO-UHFFFAOYSA-N 318.399 2.627 30 40 DFEB Cc1ccc(-n2c(C)cc(C(=O)Cn3cnc(C#N)n3)c2C)cc1 12639057 ZCZIXPLLOIEURP-UHFFFAOYSA-N 319.368 2.749 30 40 DFEB CC(C)(C)N/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F 28628336 HNMXRJQYZAFOLD-UHFFFAOYSA-N 308.325 2.724 30 40 DFEB Oc1ccccc1/C=N/CCOCC/N=C/c1ccccc1O 4119547 LHBGIUXUYWMNTJ-IWGRKNQJSA-N 312.369 2.652 30 40 DFEB CCOC(=O)c1nnsc1N/N=C/c1ccc(CC)cc1 4478297 YSFFWTYJLSHNNN-OQLLNIDSSA-N 304.375 2.723 30 40 DFEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc2ccccc12 408720176 YOWUQFGAGOCNJZ-VDABXWBLSA-N 316.360 2.981 30 40 DFEB N#C[C@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccccc1F 72273374 MMXYJFUIRHFDPD-INIZCTEOSA-N 324.359 2.816 30 40 DFEB C#C[C@@H](Cc1ccccc1)OC(=O)c1ccc(-n2cnnc2)cc1 95459582 JVMVIEBDQUEADF-SFHVURJKSA-N 317.348 2.669 30 40 DFEB N#Cc1ccc(N[C@H]2CCO[C@]3(CCSC3)C2)c([N+](=O)[O-])c1 95971030 KOKUKIOKHZGTHX-SWLSCSKDSA-N 319.386 2.933 30 40 DFEB COc1ccc(/C=N/NCc2ccccc2OC)c(OC)c1 20762000 ICSVCJBHJMMRMX-XDHOZWIPSA-N 300.358 2.836 30 40 DFEB CS(=O)(=O)/N=C(\O)c1ccc(-c2ccc(F)cc2)cc1F 78602919 LURAMLAANOBGSJ-UHFFFAOYSA-N 311.309 2.896 30 40 DFEB CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1 547099 DGJCVAOXDRYQBB-XDHOZWIPSA-N 307.353 2.937 30 40 DFEB COc1ccc(C2=NO[C@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1 5028972 DLCZVWKDWUGSEV-KRWDZBQOSA-N 321.336 2.699 30 40 DFEB COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccccc2)cc1 5686971 VZWYJCZRCMLKTD-INIZCTEOSA-N 323.348 2.903 30 40 DFEB CC[C@]1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=O)c2CO1 119095 CDZTXDKEMUFKOE-GOSISDBHSA-N 309.369 2.533 30 40 DFEB O=C(/N=C1/N=C(O)CN1)c1ccc(-c2ccccc2Cl)o1 50222712 MAFLRSFMXGKYHD-UHFFFAOYSA-N 303.705 2.656 30 40 DFEB Cc1nc(C(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)ccc1C#N 101747419 BCJZKZDKFNPSME-RYQLBKOJSA-N 303.365 2.720 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)[C@H]1CC=CCC1 54488415 CKVIXXUHHVVIIJ-NSHDSACASA-N 324.358 2.905 30 40 DFEB N/C(=N\OC(=O)C[C@H]1C[C@H]2CC[C@H]1C2)c1ccc([N+](=O)[O-])cc1 105543959 KDRVGJUEPSRKHC-WCFLWFBJSA-N 317.345 2.585 30 40 DFEB Cc1ccccc1[C@H]1C[C@@H]1/C(O)=N/S(=O)(=O)c1ccccn1 97002728 OPHHSAKQFGBISK-KGLIPLIRSA-N 316.382 2.839 30 40 DFEB CC/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1CC 408932422 WXXGMMIFGJIFEQ-CCQVQAEASA-N 321.358 2.613 30 40 DFEB CC(=O)NCCCCCC(=O)N[C@H](C#N)c1ccc(Cl)cc1 69455289 SSXXGVQYZOTEAY-OAHLLOKOSA-N 321.808 2.717 30 40 DFEB CC(/C=C/c1ccccc1)=N/NS(=O)(=O)c1ccc(N)cc1 4367064 BYOFGONJROZYIA-JZYRRUABSA-N 315.398 2.636 30 40 DFEB C=CCN1CCO[C@H]2CN(C(=O)[C@H]3CC[C@H](C)CC3)CC[C@@H]2C1 1565552723 ULWAALRSUCMNAK-TVFCKZIOSA-N 320.477 2.548 30 40 DFEB Cc1ccc(S(=O)(=O)OCC(=O)c2ccc(F)cc2)cc1 39175504 NKPCPEMBZAFOGZ-UHFFFAOYSA-N 308.330 2.722 30 40 DFEB CCOC(=O)[C@@H]1Cc2ccc(OC)cc2C2=CC(=O)CC[C@H]21 1622449 JOUAJBUSYADLLM-RHSMWYFYSA-N 300.354 2.793 30 40 DFEB N#C[C@H](C(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCCC1 103502556 NDNCYHJCEOGKFS-GFCCVEGCSA-N 310.275 2.650 30 40 DFEB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C)[C@H]2C=O)cc1 6932871 IUPMNHIVPZGHLG-AXTRIDKLSA-N 321.423 2.886 30 40 DFEB COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1 1443858 LDCYRRHLGXGWKA-CYBMUJFWSA-N 315.350 2.623 30 40 DFEB CN(Cc1nccn1C(F)F)c1ccc(C#N)cc1[N+](=O)[O-] 26710323 HPMSKQJLALCQDE-UHFFFAOYSA-N 307.260 2.694 30 40 DFEB N/C(=N/OCC(=O)Nc1ccc(Cl)cc1)c1cccs1 48376158 TWMRHDOFXVRXIL-UHFFFAOYSA-N 309.778 2.677 30 40 DFEB CCCCCCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 408707303 MOEALYHBPOJMMJ-HNNXBMFYSA-N 312.454 2.539 30 40 DFEB C#Cc1cccc(NC(=O)N2CCC(c3nc(C)no3)CC2)c1 69738203 OUDKUSWQMZRVFV-UHFFFAOYSA-N 310.357 2.771 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccncc1 18195878 IKGURNBFWJTJGQ-GFCCVEGCSA-N 310.357 2.711 30 40 DFEB Cc1ccccc1[C@@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1ccccn1 97002729 OPHHSAKQFGBISK-UONOGXRCSA-N 316.382 2.839 30 40 DFEB N#CC1(NC(=O)c2sccc2SC(F)F)CCOCC1 95441848 WPVNQHGUXPIUPV-UHFFFAOYSA-N 318.370 2.865 30 40 DFEB Cc1cc(N2CC[C@H](C(=O)N(C)c3ccccc3)C2)c(C#N)cn1 574805502 GLWQHODLVCNFAM-HNNXBMFYSA-N 320.396 2.751 30 40 DFEB C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1 225129935 AEKIDBWMXLBEMA-UHFFFAOYSA-N 323.395 2.858 30 40 DFEB C#C[C@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)C1CCOCC1 583652133 ZFIJCWCKPZRLJK-INIZCTEOSA-N 317.816 2.916 30 40 DFEB N#Cc1ccc(N2CCC[C@]3(CCC(=O)N3CC3CC3)CC2)nc1 96071947 RHZLLDUDTLUVCO-IBGZPJMESA-N 324.428 2.715 30 40 DFEB C[C@@H]1CN(CCCNc2snc(Cl)c2C#N)C[C@@H](C)O1 48554736 SSRILFDGBLTCGU-NXEZZACHSA-N 314.842 2.579 30 40 DFEB C=CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n2CC)C1 13566355 VRITWXOFRURIBP-CQSZACIVSA-N 312.417 2.575 30 40 DFEB CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]21 100080579 NZIYZMMELVLAPN-MUIFIZLQSA-N 304.349 2.816 30 40 DFEB CCOC1(OCC)[C@H](C(C)C)C(C#N)(C#N)C1(OCC)OCC 340810 MBIAQSTZPJECID-CQSZACIVSA-N 324.421 2.844 30 40 DFEB N#Cc1c(N2C(=O)C=CC2=O)sc2c1CCc1ccccc1-2 367179 CUWWQBRJXWNYEL-UHFFFAOYSA-N 306.346 2.815 30 40 DFEB N#Cc1cccnc1NCc1ccc(N2CCOCC2)c(F)c1 52456969 CJDFNAQPSHNHFM-UHFFFAOYSA-N 312.348 2.541 30 40 DFEB CSc1ccc(NC(=O)CO/N=C(/N)c2cccs2)cc1 54193558 RAZFDKYPSXDYTF-UHFFFAOYSA-N 321.427 2.746 30 40 DFEB CCOc1cc(Cl)ccc1C(=O)N[C@]1(C#N)CCSC1 95995885 MSJMBHNXAPMQKZ-AWEZNQCLSA-N 310.806 2.868 30 40 DFEB CCOc1ncccc1C(=O)OCc1ccc(C#N)cc1F 11151776 WMPFQPMDIIHAAU-UHFFFAOYSA-N 300.289 2.848 30 40 DFEB N#Cc1cccc(CSc2nnnn2Cc2ccccc2)c1 13007196 PZRXAFGVZQNAAJ-UHFFFAOYSA-N 307.382 2.885 30 40 DFEB N#Cc1ccc(CNC2CCN(CCc3ccncc3)CC2)cc1 71792598 UYGNSGUPLNVLOH-UHFFFAOYSA-N 320.440 2.750 30 40 DFEB C[C@H](c1ccco1)N(C)S(=O)(=O)c1cccc(F)c1C#N 72301957 PKGQFXOSQUQRJI-SNVBAGLBSA-N 308.334 2.672 30 40 DFEB N#CC1(NC(=O)COc2ccccc2[N+](=O)[O-])CCCCCC1 42684797 RDAXFNAJFWXLRT-UHFFFAOYSA-N 317.345 2.706 30 40 DFEB OC(=Nc1nnc2n1CCCC2)[C@H]1CCCN1c1ccccc1 330154276 XSIXQLTWTCEDHY-CQSZACIVSA-N 311.389 2.871 30 40 DFEB CSC[C@@H](C)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N 96428093 QNCZJIRZYQCIEF-SECBINFHSA-N 318.851 2.584 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1 247951888 MHAUSLZDJLRROD-LPEHRKFASA-N 311.168 2.552 30 40 DFEB CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1CC 18227748 MBBTXMXYHNCPNY-PHODEOQFSA-N 319.430 2.663 30 40 DFEB CC(C)CCC(=O)NCC(=O)Nc1ccc(Cl)c(C#N)c1 84510144 YFAXTOOHNZWWBB-UHFFFAOYSA-N 307.781 2.703 30 40 DFEB C[C@H](c1cccnc1)N1CCN(Cc2ccc(F)cc2C#N)CC1 84661122 QDUUYYJRMCWIPX-OAHLLOKOSA-N 324.403 2.971 30 40 DFEB C[C@H](O)CC[C@](CC#N)(c1ccc(Cl)cc1)n1cncn1 95869824 MORMJKWAZZZZLF-WFASDCNBSA-N 304.781 2.750 30 40 DFEB C[C@@H](Nc1ccc(C#N)cc1F)c1cccc(S(N)(=O)=O)c1 96453257 FFEXKFOJJBZJMZ-SNVBAGLBSA-N 319.361 2.518 30 40 DFEB N#Cc1cc(N2CC[C@H](Oc3ccncc3)C2)ccc1[N+](=O)[O-] 97145115 QSGIOBPICBHJAU-HNNXBMFYSA-N 310.313 2.519 30 40 DFEB CC(C)(C)OC1=C[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C(C#N)(C#N)C3(C#N)C#N 104043449 JHOJRBWBQJIDGN-PWNZVWSESA-N 304.353 2.814 30 40 DFEB CC/N=C(/NCCC(F)(F)F)NC[C@@H](C)c1c(C)noc1C 195545955 IVSJZDZDFXIUBR-SECBINFHSA-N 320.359 2.902 30 40 DFEB O=C1Nc2ccc(Br)cc2/C1=N/Nc1cccnc1 223763835 YRAYKJNTRIZVLP-UHFFFAOYSA-N 317.146 2.612 30 40 DFEB CCOCCn1c(C#N)cc(N)c1Oc1ccccc1OC 225883677 NCGLLHKWWZOQRZ-UHFFFAOYSA-N 301.346 2.779 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)CO[C@H]2CCCC[C@H]2C)n1 230080039 OGWPRBNQEQNGQF-XFJVYGCCSA-N 301.390 2.865 30 40 DFEB CC[C@H]1CCCCN1c1nn(-c2cccc(OC)c2)nc1C#N 256046711 HPLUGCLLWGWLRK-ZDUSSCGKSA-N 311.389 2.916 30 40 DFEB Cc1cc(C)n(Cc2cc3c(cc2Cl)OCO3)c(=O)c1C#N 408608912 XPENZEVVGZNILL-UHFFFAOYSA-N 316.744 2.767 30 40 DFEB COc1ccc2sc(C(=O)N3CCOC[C@@H]3C#N)c(C)c2c1 78997400 YMWUDRRRRQWALW-NSHDSACASA-N 316.382 2.583 30 40 DFEB COc1ccccc1C(=O)NCCNc1cccc(F)c1C#N 47341160 FEULREGQLBTEKM-UHFFFAOYSA-N 313.332 2.548 30 40 DFEB CC(=O)Nc1cccc(-n2c(SCC#N)nnc2C2CC2)c1 26132038 FZGCMJXAPYMFHT-UHFFFAOYSA-N 313.386 2.719 30 40 DFEB O=C(CO/N=C/c1ccco1)Nc1ccc(OC(F)F)cc1 3341551 KMMWZLSDGGAVNN-CAOOACKPSA-N 310.256 2.870 30 40 DFEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccccc1Cl 5012147 YBEIAJDPYXOGHL-UHFFFAOYSA-N 324.771 2.933 30 40 DFEB COc1cc(C#N)cc(Cl)c1OCC(=O)N1CCCCC1 6126769 FTSMMNPXNZOYJN-UHFFFAOYSA-N 308.765 2.612 30 40 DFEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)CC(=O)N2 4944169 MRJMMSNMHHFEOQ-NSHDSACASA-N 313.382 2.522 30 40 DFEB CC(=O)SCC(=O)[C@@H](C#N)c1nc2cc(C)c(C)cc2[nH]1 9452509 BJKJFLMJPJPAEV-LLVKDONJSA-N 301.371 2.636 30 40 DFEB Cc1cc([C@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)n[nH]1 84110466 OTKLPXMWPAATQY-KRWDZBQOSA-N 322.412 2.929 30 40 DFEB C=CCOc1ccc(NC(=S)NCCCn2ccnc2)cc1 225521905 KFHQLMPFOMVMBA-UHFFFAOYSA-N 316.430 2.825 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)[C@H]1CC=CCC1)C2 96039729 LVLXDVFXLQONDM-YQVWRLOYSA-N 319.445 2.943 30 40 DFEB C=CCOC[C@@H]1c2c(ncn2C)CCN1Cc1ccsc1 96187705 CMIDDGLURFLXDV-OAHLLOKOSA-N 303.431 2.784 30 40 DFEB N#Cc1ccnc(OC[C@H]2CCCN(Cc3ccncc3)C2)c1 1776000530 OHCJBGUOURIALL-KRWDZBQOSA-N 308.385 2.639 30 40 DFEB CC/C(CCC(=O)OC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5539629 IAKXCBPUUWCLPX-ZROIWOOFSA-N 324.293 2.634 30 40 DFEB C=C1CCC(NC(=O)CNC(=O)OCc2ccccc2)CC1 618257649 ZJMLJUBNAYRMKM-UHFFFAOYSA-N 302.374 2.528 30 40 DFEB C=CCNC(=O)c1cc(C)nc2c1cnn2Cc1cccs1 12900463 HBAXLBGRECMNKU-UHFFFAOYSA-N 312.398 2.765 30 40 DFEB CC1(C)C[C@@H](NC(=O)NCc2cc(C#N)ccc2F)C(C)(C)O1 97048237 XJKGGGDGYMHHRX-CQSZACIVSA-N 319.380 2.843 30 40 DFEB Cc1ccc(CN(C)S(=O)(=O)Cc2cccc(C#N)c2)cc1 97252347 FJNUECBKTAFSBB-UHFFFAOYSA-N 314.410 2.829 30 40 DFEB N#CCCN(CC(F)(F)F)C(=O)c1ccc2nsnc2c1 95457320 QWUNXTXTGXLLIK-UHFFFAOYSA-N 314.292 2.609 30 40 DFEB CN1CCC(N(Cc2ccccc2)C(=O)c2ccc(C#N)[nH]2)CC1 95433913 RVHZFWCVRKFQJT-UHFFFAOYSA-N 322.412 2.623 30 40 DFEB Cc1nc2n(n1)C[C@@H](Nc1ccc(C(F)(F)F)c(C#N)c1)CC2 95944307 FTEQHPHACYHDPM-LBPRGKRZSA-N 321.306 2.904 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCC(N)=O)cc1 408963069 MFRBMHVBZMSIST-GIJQJNRQSA-N 313.313 2.518 30 40 DFEB COc1cc(C(=O)N[C@](C)(C#N)C(C)C)ccc1OC(F)F 32735986 OGEBHFNKNKPHMN-OAHLLOKOSA-N 312.316 2.965 30 40 DFEB CCN1c2ccc(/C=N/NC(N)=S)cc2[C@@H](C)CC1(C)C 223527561 VDVOFVQRKHWSIW-HPAYWCODSA-N 304.463 2.966 30 40 DFEB C#Cc1cc(F)c(NS(=O)(=O)Cc2ccccc2)c(F)c1 96501012 RMDILKDOEQXZIZ-UHFFFAOYSA-N 307.321 2.888 30 40 DFEB C=CCN1C(=O)COC2(CCN(Cc3cccs3)CC2)[C@@H]1C 96062231 CCYFNDZTFDOKTA-AWEZNQCLSA-N 320.458 2.516 30 40 DFEB Cc1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)cc1Cl 5795390 VQWAKAQZYQSEBR-VIZOYTHASA-N 302.725 2.868 30 40 DFEB CN1CCC(N(C)Cc2cc(Br)ccc2C#N)CC1 29130004 CLLXBPULJAFQHZ-UHFFFAOYSA-N 322.250 2.847 30 40 DFEB O=S(=O)(/N=C(\O)c1cccs1)c1cccc2cccnc12 78814595 XVJOLDDKXYXJPJ-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB COC[C@@](C)(NC(=O)c1sccc1C#N)c1ccccc1 79734449 LGEAHGRUDRZMMB-MRXNPFEDSA-N 300.383 2.911 30 40 DFEB CC(=O)/N=C1/SC2=CS[C@H](c3ccccc3)N2N1C(C)=O 101633424 YVGVBIOPZKDMQE-LTOKCNDWSA-N 319.411 2.946 30 40 DFEB N#Cc1ccc(NC(=O)COc2cccc3c2CCC3=O)cc1 10197778 PBRAVXHFJDCWNV-UHFFFAOYSA-N 306.321 2.705 30 40 DFEB COc1cccc(/C=N/c2ccc(S(C)(=O)=O)cc2)c1O 44835947 WOXWXRPGOFFWNA-MHWRWJLKSA-N 305.355 2.555 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N(Cc1cccs1)C1CC1 28041291 HQIZXTIIXOMRFG-UHFFFAOYSA-N 318.423 2.973 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2c(F)cccc2F)c1 2629579 JVHPGIOYEKKDLT-GIJQJNRQSA-N 324.352 2.894 30 40 DFEB CC(C)CN(CC(C)C)c1nc(N)c(C#N)c(CC#N)c1C#N 13152734 QLYOCEHYVVYYPD-UHFFFAOYSA-N 310.405 2.592 30 40 DFEB COc1ccc(-c2nc(C/C(O)=N/c3ncn[nH]3)cs2)cc1 13722064 SYDTWHXXSZCCCQ-UHFFFAOYSA-N 315.358 2.768 30 40 DFEB CC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N 19852310 ORRIIGGWVHTHOX-UHFFFAOYSA-N 314.395 2.817 30 40 DFEB C=CCCO[C@H](C)C(=O)N1CCCC[C@H]1Cn1cc(C)cn1 71866080 SZPCFNQVLCUUHQ-CVEARBPZSA-N 305.422 2.554 30 40 DFEB C/N=C1/S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1C 408929737 NHPXPPLJUMDUFI-LYZYBJJASA-N 311.750 2.780 30 40 DFEB N#CCC[C@@H](C#N)CN1CCC[C@@H](C(=O)N2CCCCCC2)C1 95395981 CURIGNMOTWNJBD-DLBZAZTESA-N 316.449 2.545 30 40 DFEB C#CCOc1ccc(NC(=O)N2CC[C@@H](CSC)C2)cc1 96418071 QZWNTHRFWUEFPH-CYBMUJFWSA-N 304.415 2.915 30 40 DFEB CC[C@@H](CO)Nc1nc(SC)nc(-c2ccccc2)c1C#N 19820790 PEMLLAOIUUJGEF-LBPRGKRZSA-N 314.414 2.920 30 40 DFEB Cc1cc(Br)nc(C)c1B1OC(C)(C)C(C)(C)O1 306795734 IYNWJTOUGWMYCX-UHFFFAOYSA-N 312.016 2.760 30 40 DFEB C=CCSc1nnc(NC(=O)c2cccnc2OCC)s1 9576256 DFQULPIHISOVRE-UHFFFAOYSA-N 322.415 2.862 30 40 DFEB CCN1C(=O)/C(=N\Nc2ccc(C(=O)O)cc2)c2ccccc21 13350952 QMWHQWCIMRIVKD-CYVLTUHYSA-N 309.325 2.568 30 40 DFEB CCc1ccc(CNC(=O)COC(=O)c2cccc(C#N)c2)cc1 72333955 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2.515 30 40 DFEB Cc1nc(C(F)(F)F)c(CS(=O)(=O)CCCC#N)s1 190949494 OGFDARYTVGIFOJ-UHFFFAOYSA-N 312.338 2.689 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 169332310 AKFHCKXNAMBAKX-WWAAQGACSA-N 319.364 2.699 30 40 DFEB N#Cc1cnn(-c2ccnc3cc(C(F)(F)F)ccc23)c1N 2523095 MHSFODCVKSPFJN-UHFFFAOYSA-N 303.247 2.893 30 40 DFEB Brc1cccc(/C=N/Nc2ncnc3[nH]cnc23)c1 4106445 ZWSMSARETWIOOD-BLLMUTORSA-N 317.150 2.561 30 40 DFEB COc1cccc(N/C=C\C(=O)C2C(=O)CC(C)(C)CC2=O)c1 100373607 MDJWMDASVMOMLG-FPLPWBNLSA-N 315.369 2.764 30 40 DFEB O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(/C=N/n2cnnc2)o1 7891988 CBSHXSYYDDLTGL-UBKPWBPPSA-N 317.692 2.982 30 40 DFEB N#CCC[C@H](C#N)CN1CCCN(Cc2ccc(C#N)cc2)CC1 25304007 FCNLIANGVGHVSL-LJQANCHMSA-N 321.428 2.510 30 40 DFEB CCO[P@@](C)(=O)/C(Cc1ccc(OC)c(OC)c1)=N/O 104309960 VWNKYRQEVGMBBB-FBRRREGBSA-N 301.279 2.978 30 40 DFEB COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C#N)c1C 11400077 SGQLZVSIACSPPJ-UHFFFAOYSA-N 312.325 2.552 30 40 DFEB COC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1 14022293 ZIXHWPZTMRYPNW-GFCCVEGCSA-N 324.336 2.751 30 40 DFEB CC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 6950037 YQIJKZCZRPLAPJ-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB CN1CCN(C(=O)Cc2ccc(C#N)cc2)Cc2ccccc21 68856538 MPPWUYJEFYBQDF-UHFFFAOYSA-N 305.381 2.579 30 40 DFEB CCOc1cc(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)ccn1 96410129 YLHKCTWANMBJON-AWEZNQCLSA-N 317.295 2.753 30 40 DFEB N#C[C@@]1(NC(=O)c2ccc(OCC3CC3)cc2)CCSC1 69417097 APAQGJMCNOJUCL-INIZCTEOSA-N 302.399 2.604 30 40 DFEB C#Cc1cccc(N(C(=O)CCNC(=O)C(C)(C)C)C(C)C)c1 69893421 GGGNAAOJXPDQND-UHFFFAOYSA-N 314.429 2.962 30 40 DFEB Cc1c(CN[C@@H](C)C[C@H](O)c2ccc(F)cc2)cc(C#N)n1C 95448893 JTNXHTWHGABWDX-SGTLLEGYSA-N 315.392 2.946 30 40 DFEB C[C@@H](NC(=O)Nc1ccc(F)c(C#N)c1)C(C)(C)CN(C)C 75110228 WCSHBWOJDPJXCF-LLVKDONJSA-N 306.385 2.795 30 40 DFEB O=[N+]([O-])c1cccnc1N/N=C/c1cc2c(cc1Cl)OCO2 409067522 FDACAPHNJDHEJW-OMCISZLKSA-N 320.692 2.818 30 40 DFEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1ccccc1F 225877632 GYPYULVYEFUBOP-NSHDSACASA-N 303.337 2.543 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1c(C)noc1C)C2 96039604 SCICPNYKZJMYTH-QZTJIDSGSA-N 320.433 2.865 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1cccc(F)c1 96532135 FJRXJQMDABSEDT-UHFFFAOYSA-N 310.375 2.802 30 40 DFEB OC1=NCCN(C/C(O)=N/c2cc(Cl)cc(Cl)c2)C1 82093424 KFWQFBMRDFWLEM-UHFFFAOYSA-N 302.161 2.854 30 40 DFEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O 8109766 QIDMABYBLWWVFL-OVCLIPMQSA-N 317.257 2.968 30 40 DFEB O=C1C=CC(=O)[C@H]2[C@H]1[C@@]1(Cl)C[C@]2(Cl)C(Cl)=C1Cl 18046709 UTEKTETVPDDQFA-AGNRWKBWSA-N 311.979 2.989 30 40 DFEB O=C1c2ccccc2[C@@](O)(C#Cc2ccccc2)c2cnccc21 2028126 YKQVJUTXCHHEJL-NRFANRHFSA-N 311.340 2.914 30 40 DFEB N#CCC[C@@H](C#N)CN1CCCN(Cc2ccc(C#N)cc2)CC1 25304010 FCNLIANGVGHVSL-IBGZPJMESA-N 321.428 2.510 30 40 DFEB C[C@]12CN(NC(=O)Cc3ccccc3)[C@]3(C#N)C[C@@H]1CC[C@@]23C 100920474 GXBYSUFJBLZVKZ-WNHJNPCNSA-N 309.413 2.665 30 40 DFEB C=C1[C@H](O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)C[C@@H](O)CC(C)(C)[C@@H]1[C@H](O)C3 100145204 OUDUFOYDAUOXPD-GEUMGOPESA-N 320.473 2.888 30 40 DFEB COc1ccc([C@@H](O)CNc2c(F)cc(C#N)cc2F)cc1 58424702 CGRPETBXUPIDPM-HNNXBMFYSA-N 304.296 2.991 30 40 DFEB COc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1OC 2630160 DHXXLZWJMICOSU-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB C=CCN(CC=C)C(=O)COc1c(F)cc(F)cc1C(C)=O 69663134 GFMHHIPZAIZCDB-UHFFFAOYSA-N 309.312 2.747 30 40 DFEB COc1cccc(C[C@@H](C)Nc2nccc(C#N)c2[N+](=O)[O-])c1 95414933 MBSWUHDGISLHAW-LLVKDONJSA-N 312.329 2.913 30 40 DFEB C=C(C)COc1cccc(NC(=O)N2CC[C@H](CCO)C2)c1 76023282 NRMWRRKIKXAJRC-CQSZACIVSA-N 304.390 2.878 30 40 DFEB CCOC(=O)/C(C)=N\OCc1cccc(Br)c1 96525458 UCDLSPGTOWSPDR-ZROIWOOFSA-N 300.152 2.905 30 40 DFEB C=CCOc1ccc(/C=N/n2c(S)nnc2CC)cc1OC 8183026 IZIBGSKNEGMZSP-MHWRWJLKSA-N 318.402 2.585 30 40 DFEB CCOC(=O)Cn1nnc(-c2ccccc2)c1/C=N/C(C)(C)C 5459086 OURVZFVXGDWGTP-WOJGMQOQSA-N 314.389 2.726 30 40 DFEB C=C(C)n1c(=O)n(CC(=O)NCc2ccccc2)c2ccccc21 15108844 QUUSZIMLJALDED-UHFFFAOYSA-N 321.380 2.610 30 40 DFEB COCCn1c(C)cc(/C=N/Nc2nc(C)cc(C)n2)c1C 20885002 XAJBMRABLLQQDY-LICLKQGHSA-N 301.394 2.604 30 40 DFEB CCOC(=O)[C@H]1Cc2ccc(OC)cc2C2=CC(=O)CC[C@@H]21 1622450 JOUAJBUSYADLLM-YOEHRIQHSA-N 300.354 2.793 30 40 DFEB CCOCCO[C@H](C)/C(O)=N/c1nc(-c2ccc(C)s2)n[nH]1 57549910 PYWWSJRMZSIGOG-SNVBAGLBSA-N 324.406 2.871 30 40 DFEB Cc1nnc(NC[C@@H](c2ccco2)N2CCCC2)c(C#N)c1C 44711716 PIXQXXGBRAKCKJ-HNNXBMFYSA-N 311.389 2.807 30 40 DFEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1cccnc1 5389076 GOYVBRARPKDAJK-WJDWOHSUSA-N 322.364 2.612 30 40 DFEB C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1OC 4936576 XXMNXQKNAASNOX-UHFFFAOYSA-N 318.402 2.512 30 40 DFEB CCO[C@@H]1C[C@@H](O)C12CCN(c1c(Cl)cccc1C#N)CC2 96429564 DUICEMLAXZSIAJ-HUUCEWRRSA-N 320.820 2.968 30 40 DFEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)NC1CCCCC1 17249354 RMBOJVADERCJFM-UHFFFAOYSA-O 324.448 2.838 30 40 DFEB C=C(Br)CN1CCn2c(nnc2-c2ccccc2)C1 76183553 WTGCSISXDAKOMG-UHFFFAOYSA-N 319.206 2.669 30 40 DFEB CC12CN3CN(C1)CC(C)(C3)C2=N/N=C/c1ccc(Cl)cc1 26896244 UPKANANUXLRNCI-SGBSNPDMSA-N 316.836 2.730 30 40 DFEB C=CCN1C(=O)N=C(O)/C(=C/c2c(C)[nH]c3ccccc23)C1=O 38168942 HOQXHTSXSAWSNF-LCYFTJDESA-N 309.325 2.964 30 40 DFEB COc1ccc(CN2CC[C@@H]2CNc2ccc(C#N)nc2)cc1 528140132 PIMKXYWKMUDVRT-QGZVFWFLSA-N 308.385 2.648 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)CCc1ccc(Cl)s1 78984810 AYNOIRWBRBMYEO-UHFFFAOYSA-N 324.855 2.877 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(C(=O)c1occc1C)C2 96229884 XPWMSXAXIOUBEQ-GOSISDBHSA-N 316.401 2.761 30 40 DFEB C=CCNS(=O)(=O)Cc1ccc(NC(=O)CC(C)(C)C)cc1 69451918 ZBZCFZNCCXPSRQ-UHFFFAOYSA-N 324.446 2.667 30 40 DFEB C/C(Cn1nnc2ccccc21)=N\OC(=O)c1ccccc1C 454924 NZIQCXMENBYBIS-CPNJWEJPSA-N 308.341 2.973 30 40 DFEB N#Cc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1 3239815 WHUWQWAOQRSISE-DEDYPNTBSA-N 308.410 2.599 30 40 DFEB CC1=NC(=O)/C(=N\Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 18153878 FKMPQYANKDGVTN-XDJHFCHBSA-N 323.312 2.785 30 40 DFEB N#Cc1ccc(N2CCC[C@H](COc3nccs3)C2)nc1 2298182290 CMBPFQQOECVYTG-ZDUSSCGKSA-N 300.387 2.705 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(-c2ccc(F)cc2)cc1F 100972151 XNMSLSDLWXFCSS-AWEZNQCLSA-N 314.291 2.700 30 40 DFEB N#Cc1ccc(NC2CCN(C(=O)c3ccccc3F)CC2)nc1 52243772 XJVACCICRYVQSD-UHFFFAOYSA-N 324.359 2.809 30 40 DFEB N#Cc1cccnc1N1CCC[C@@H]1c1nnc2n1CCCCC2 44978606 KZVFUVBBHWREJH-CQSZACIVSA-N 308.389 2.613 30 40 DFEB CS(=O)(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1 65566587 QRUXJGBKPQVXLC-ZHACJKMWSA-N 301.367 2.954 30 40 DFEB Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 6650955 DMBGDZUMELHDNL-UHFFFAOYSA-N 309.369 2.743 30 40 DFEB CNC(=O)c1ccc(/C=C2/COc3c(F)cccc3C2=O)cc1 83882276 SOLBGIOKWCUAEK-LCYFTJDESA-N 311.312 2.844 30 40 DFEB CN1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 8613008 VFTZNTAQHXCTLK-QPJJXVBHSA-N 312.348 2.608 30 40 DFEB aggregator COc1ccccc1[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 72233688 TWAOPEQEHXKXQC-KRWDZBQOSA-N 305.374 2.773 30 40 DFEB N=C(O)C(F)(F)C(F)(F)O[C@](F)(C(=N)O)C(F)(F)F 97941800 QCQNDEPJJJEZEQ-SCSAIBSYSA-N 304.093 2.530 30 40 DFEB COc1ccc(CNC(=O)Nc2cccc(OCC#N)c2)cc1 48516888 QPKQUEDKSMJAIQ-UHFFFAOYSA-N 311.341 2.919 30 40 DFEB O=[N+]([O-])c1ccccc1/C=N\N1CCN(Cc2ccccc2)CC1 19771475 VKBQZSAOIDUDJG-RGEXLXHISA-N 324.384 2.747 30 40 DFEB Cc1cc(Cl)cc(C(=O)NCC2CCN(CC#N)CC2)c1 156536123 IFJYDCDTCVBAJJ-UHFFFAOYSA-N 305.809 2.614 30 40 DFEB COc1ccc([C@H](O)CNc2cccc(F)c2C#N)cc1OC 95399239 IYZJGIUVSRMRKV-OAHLLOKOSA-N 316.332 2.860 30 40 DFEB O=c1[nH]ncc(N/N=C\c2c(F)cccc2Cl)c1Cl 5009446 QRZXHRCUUSUMAZ-TVPGTPATSA-N 301.108 2.662 30 40 DFEB N#Cc1ccc(-c2cccnc2)nc1SCCC1OCCO1 5899187 JIZJKVCBFGCFJF-UHFFFAOYSA-N 313.382 2.870 30 40 DFEB C=CCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 7109545 XMUPLFQHDTWTBE-UHFFFAOYSA-N 309.416 2.780 30 40 DFEB C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1ccccc1=O 7988875 MNUGQXUKLQAYQC-UHFFFAOYSA-N 322.817 2.778 30 40 DFEB C#CCN(Cc1ccccc1Cl)C(=O)c1cc(OC)no1 97108842 LBDLRAPPLFGOBE-UHFFFAOYSA-N 304.733 2.612 30 40 DFEB N#CC1(NS(=O)(=O)c2c(Cl)cccc2C(F)(F)F)CC1 89768083 SSLBKNANXGICAD-UHFFFAOYSA-N 324.711 2.693 30 40 DFEB CC[C@@H](C)n1nc(OCc2cccc(OC)c2)c(C#N)c1N 225833960 IRGQTSCAIYTLCI-LLVKDONJSA-N 300.362 2.896 30 40 DFEB CCOCCn1c(C#N)cc(N)c1Oc1cccc(OC)c1 225884194 FQHRCAROHRVWCH-UHFFFAOYSA-N 301.346 2.779 30 40 DFEB C=C(C)[C@@H]1CC=C(COC(=O)c2cn([C@@H]3CCOC3)nn2)CC1 195580212 ZYWJYJZXSYRPBM-HUUCEWRRSA-N 317.389 2.699 30 40 DFEB CCNc1nnc(Sc2nnc(CC)c(CC)c2C#N)s1 95411904 QWLBWZANSAVWBS-UHFFFAOYSA-N 320.447 2.908 30 40 DFEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)OC)cc21 8959601 IXQSPSHLOPQZKY-UHFFFAOYSA-N 304.346 2.803 30 40 DFEB C=CCNC(NCC=C)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] 1860549 SUUBWJAHWADVLH-UHFFFAOYSA-N 312.584 2.869 30 40 DFEB N#Cc1ccc(OC[C@@H](O)CSc2nccn2C2CC2)cc1 54866675 VIZQLXHSMUWTRB-CQSZACIVSA-N 315.398 2.622 30 40 DFEB N#Cc1cccc(C(=O)Nc2cnc(-c3cccc(O)c3)nc2)c1 57883700 YLZHSVSLXFSGFN-UHFFFAOYSA-N 316.320 2.973 30 40 DFEB Cc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)n1 15015582 NWODCELCAUIOAF-GIJQJNRQSA-N 317.356 2.964 30 40 DFEB N#Cc1cccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 8135593 JYYNYLNTYVLNJP-UHFFFAOYSA-N 319.364 2.866 30 40 DFEB CNC(=O)c1cccc(NCCOc2ccc(CC#N)cc2)c1C 71899611 FZZIIUZPIRGXBS-UHFFFAOYSA-N 323.396 2.912 30 40 DFEB C[C@H]1CN(c2c(C#N)cnc3ccc(OC(F)F)cc23)CCO1 71939134 SHTAVWAQFZGFBP-JTQLQIEISA-N 319.311 2.933 30 40 DFEB CC1(C)CN(CC(F)(F)F)CCN1Cc1ccc(C#N)o1 97139481 DVONQLQESXBTKU-UHFFFAOYSA-N 301.312 2.610 30 40 DFEB CC1(C)CCN1C(=O)CCC(=O)N(CCC#N)c1ccccc1 75144753 RZVYAUORYNJHQQ-UHFFFAOYSA-N 313.401 2.724 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1CCO[C@@H]1CCCCO1 194716978 VGTRGXRJJQSYKB-MRXNPFEDSA-N 312.373 2.668 30 40 DFEB Cn1cc([C@H](NC(=O)c2sccc2C#N)C(C)(C)C)cn1 96446720 LWEUIZKEQHRWNJ-ZDUSSCGKSA-N 302.403 2.870 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\C=C\c2ccccc2)cc1 15986558 KTJCQVMWEPIPJX-ZCHSMSPKSA-N 300.383 2.973 30 40 DFEB Cc1ccc(C)c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1 30936679 XESJFGLLQYRQGD-UHFFFAOYSA-N 320.396 2.533 30 40 DFEB CS(=O)(=O)c1cccc(Oc2ccc(C#N)cc2[N+](=O)[O-])c1 52332865 ZVULSPUWIBICDE-UHFFFAOYSA-N 318.310 2.662 30 40 DFEB C[C@H](OC(=O)CCc1ccco1)C(=O)Nc1cccc(C#N)c1 26220024 PUFKXAIGQOEADO-LBPRGKRZSA-N 312.325 2.654 30 40 DFEB CN/C(C)=C(\C(=O)OC)C(=O)c1cc(Cl)cc(Cl)c1 110168818 KDGFZQWWSBKJSC-XFFZJAGNSA-N 302.157 2.843 30 40 DFEB C=C(C)CN/C(N)=N/Cc1cc(F)ccc1Br 97001252 GECCLZBFFZBQQI-UHFFFAOYSA-N 300.175 2.569 30 40 DFEB Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)c1sccc1C#N 72234155 QKXOQNZWOXJUGF-ZDUSSCGKSA-N 314.414 2.947 30 40 DFEB C=CCCC(=O)N1C[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@H]2C1 97111750 ZAXMNBRKEWQEKA-MELADBBJSA-N 308.422 2.714 30 40 DFEB C#Cc1cccc(N(Cc2ccco2)C(=O)NCC[C@H](C)O)c1 95964317 MGAAQYSAZMXNRW-AWEZNQCLSA-N 312.369 2.748 30 40 DFEB CCCc1noc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)n1 41121864 QZXTYVLXGFUHCG-UHFFFAOYSA-N 324.384 2.914 30 40 DFEB CCCN(CC(=O)Nc1ccccc1OC)c1ccc(C#N)cn1 95429735 DFGJIUYZMOSVRN-UHFFFAOYSA-N 324.384 2.817 30 40 DFEB N#C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CCOC1 79545723 XIZYKTFUXYDRFT-GZMMTYOYSA-N 316.254 2.503 30 40 DFEB Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N(C)[C@@H](C)CC#N 80739803 RKDIVPOEKCDKKV-JTQLQIEISA-N 320.336 2.937 30 40 DFEB O=C(C#Cc1ccccc1)N(C[C@H]1CCCO1)[C@H]1CCSC1 81685045 HOBLPMLIKMICBJ-DLBZAZTESA-N 315.438 2.551 30 40 DFEB C[C@H](NC(=O)c1c(N)cccc1[N+](=O)[O-])c1ccc(C#N)cc1 97050480 VDUNLUVGEPWZHN-JTQLQIEISA-N 310.313 2.540 30 40 DFEB COc1cccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)c1 14164886 MJVPCGXPDRBNRU-MGPLVRAMSA-N 310.357 2.555 30 40 DFEB CC(C)CNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])cc1 1598702 JYKFFIAHJUWMSS-BKXBXYNISA-N 306.391 2.714 30 40 DFEB C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@H]2[C@@H]3CO1 248091585 VTLYEMHGPMGUOT-CDGFZZQCSA-N 306.409 2.936 30 40 DFEB biogenic Cc1nnc(NCCn2c(C)nc3ccccc32)c(C#N)c1C 24054790 HXPARJBHCMIMJK-UHFFFAOYSA-N 306.373 2.735 30 40 DFEB N#Cc1cc(F)c(N2CCN(Cc3ccncc3)CC2)c(F)c1 58245607 MHIJNDOBLBARKS-UHFFFAOYSA-N 314.339 2.554 30 40 DFEB COc1ccc(O)c(/C(C)=N/Nc2cccc(C(=O)O)c2)c1 13351541 VFYWWEKMKOCFEZ-LICLKQGHSA-N 300.314 2.935 30 40 DFEB Cc1cccc2c1N(CCCOc1ccccc1)C(=O)/C2=N\O 39853990 KTTAPVFKAQKXNZ-MNDPQUGUSA-N 310.353 2.989 30 40 DFEB CC(C)On1c(N/N=C/c2ccccc2)nc2ccccc2c1=O 9360832 LDNRDARTEQNXAX-XDHOZWIPSA-N 322.368 2.680 30 40 DFEB N#Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)sc2c1CCC2 5725600 NJMKBXYBPXZXPL-WDEREUQCSA-N 318.398 2.938 30 40 DFEB N#CCCCOc1cccc([C@@H]2NC(=O)c3cccnc3N2)c1 69486647 UHGHXPPKDXHESJ-HNNXBMFYSA-N 308.341 2.618 30 40 DFEB C[C@H](CC#N)N(C)C(=O)CCNC(=O)c1ccc2ccccc2c1 96445272 IWZNTSUIIWAABV-CQSZACIVSA-N 323.396 2.720 30 40 DFEB COc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 5335690 GQDFWZPYJJCIHM-XBXARRHUSA-N 309.321 2.922 30 40 DFEB COC(=O)c1ccc(/N=C/c2ccc(OC)cc2O)cc1OC 100278218 YREZMSYPENAHGR-VCHYOVAHSA-N 315.325 2.947 30 40 DFEB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cccc(C#N)c1 32738242 QAGFWUKIYIFEON-UHFFFAOYSA-N 314.366 2.523 30 40 DFEB C[C@H]1CCc2c(sc(NC(=O)CN3CCCC3)c2C#N)C1 3291351 MMQWBHXUIJQVMM-NSHDSACASA-N 303.431 2.779 30 40 DFEB C#Cc1cccc(NCC(=O)NCc2cccc(COC)c2)c1 95417944 RLXMCDAVOGVQQR-UHFFFAOYSA-N 308.381 2.543 30 40 DFEB N#Cc1c(N2CCc3ccc([N+](=O)[O-])cc3C2)nc2ccccn12 97082661 NOQCSAYJOURMDP-UHFFFAOYSA-N 319.324 2.677 30 40 DFEB Cc1nc2ccccc2n1CCNC(=O)c1ccc(C#N)cc1 8134556 SSCFWUAGBFSTBV-UHFFFAOYSA-N 304.353 2.646 30 40 DFEB Cc1cnn(C[C@@H]2CCCN2C(=O)C2(C#N)CCCCC2)c1 71869900 ORJQUGGMVISLDS-HNNXBMFYSA-N 300.406 2.657 30 40 DFEB CN(C)c1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)ccn1 97141468 QAUDQYVEGMNHMI-GFCCVEGCSA-N 305.341 2.514 30 40 DFEB CCN(Cc1ccc(C(=O)N(C)C)cc1)c1ccc(C#N)nc1 195575537 VHVOYHVSKKOYER-UHFFFAOYSA-N 308.385 2.682 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)S(=O)(=O)c1cc(F)cc(F)c1 69599681 AIABWSWMOGNHDA-JTQLQIEISA-N 314.357 2.668 30 40 DFEB COc1cccc2s/c(=N/C(=O)c3ccc(C#N)cc3)n(C)c12 97549921 GNRNAFGUYYVEDY-HTXNQAPBSA-N 323.377 2.861 30 40 DFEB C#CCN1C(=O)c2ccccc2N[C@H]1c1c[nH]nc1C(C)(C)C 54702324 UENDXGCNARTHMC-MRXNPFEDSA-N 308.385 2.907 30 40 DFEB C#CCN1C(=O)S/C(=C\c2ccc(N3CCCC3)o2)C1=O 981409 HMJXRNSCRAYAIX-BENRWUELSA-N 302.355 2.549 30 40 DFEB C=CCn1c2cc(C)sc2c2cnn(CCC(C)=O)c(=O)c21 19125985 NMSPLCCRFCSPGH-UHFFFAOYSA-N 315.398 2.886 30 40 DFEB N#CCc1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1 40463192 IMYYNFUQMAQCKT-OAHLLOKOSA-N 307.353 2.542 30 40 DFEB N#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12 8991572 MULVDBZXZGRBGW-UHFFFAOYSA-N 318.365 2.955 30 40 DFEB C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C#N)cc1 7169178 XHUXQMJCXPUARR-LLVKDONJSA-N 311.297 2.872 30 40 DFEB FC(F)(F)c1nnc2n1N/C(=N\C1CCCCC1)CS2 27299162 KJGJJGQVKBGLGT-UHFFFAOYSA-N 305.329 2.677 30 40 DFEB COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1 20195708 AXTSTVMKGDSMHY-WOJGMQOQSA-N 300.358 2.836 30 40 DFEB N#Cc1cccc(CNCc2ccc(N3CCOCC3)cc2)c1 48367617 ZIXDZGHWYGTZDN-UHFFFAOYSA-N 307.397 2.685 30 40 DFEB Cc1ccc(-n2c(SCC#N)nc3ccccc3c2=O)nc1 6107202 XHUYRNDLKFYVJI-UHFFFAOYSA-N 308.366 2.705 30 40 DFEB N/C(=N\OC(=O)c1c(Cl)cccc1Cl)c1cccnc1 13957753 HXRAAXZNAWDNLA-UHFFFAOYSA-N 310.140 2.866 30 40 DFEB Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1ccc(C#CCCO)cc1 65489690 SUDKICMAXBINQZ-MRXNPFEDSA-N 321.376 2.909 30 40 DFEB COc1ccc(Cl)cc1NCC(=O)N[C@](C)(C#N)C(C)C 15289863 DOIREZIKKWMRJT-OAHLLOKOSA-N 309.797 2.815 30 40 DFEB CN(C[C@H](O)c1ccc(F)cc1)c1nc2ccccn2c1C#N 97082468 LDKGTEQVHLEVON-HNNXBMFYSA-N 310.332 2.515 30 40 DFEB C=CCNC(=O)CNC(C)(C)c1cccc(C(F)(F)F)c1 69593904 WMBULEPCSNISAE-UHFFFAOYSA-N 300.324 2.832 30 40 DFEB COc1ccc(CC(=O)O[C@H]2CCCC[C@H]2C#N)cc1OC 78612017 ZNRHOOHULUVJAL-KBPBESRZSA-N 303.358 2.872 30 40 DFEB CCOC(=O)[C@]1(C(C)(C)C)C(=O)ON2Cc3ccccc3[C@@H]21 38337804 XXPJCTOCUJDBRS-DYVFJYSZSA-N 303.358 2.611 30 40 DFEB Cc1noc([C@H]2CCN(c3nc(C(F)(F)F)ccc3C#N)C2)n1 573868386 KXQCWBSMJQSSJN-JTQLQIEISA-N 323.278 2.657 30 40 DFEB CCOc1ccc(Cl)cc1CCNc1ccc(C#N)c(N)n1 580346821 ADZFTKODDKITAP-UHFFFAOYSA-N 316.792 3.242 30 40 DFEB Cc1c2c(nc3ccc(C#N)cc13)CC[C@@H](CS(C)(=O)=O)C2 584768136 ATDYYPBXJHIDRC-CYBMUJFWSA-N 314.410 2.564 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)CCCn1ccc2cc(Cl)ccc21 101831566 SRHUZHNNPKOBCN-ZDUSSCGKSA-N 317.776 2.530 30 40 DFEB COc1cccc2c1S(=O)(=O)C(c1ccccc1)=CC2=O 1585652 SJPFSYDYVRQDQN-UHFFFAOYSA-N 300.335 2.706 30 40 DFEB C=CCc1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC 408703817 YHSGHBFPKASVMG-UHFFFAOYSA-N 310.353 2.775 30 40 DFEB CCN(CC#N)Cc1cc2c(cc1Br)OCCO2 68959032 XSEXOZFAVPTMFV-UHFFFAOYSA-N 311.179 2.566 30 40 DFEB N#Cc1cc(F)c(N2CCCN(CC(F)(F)F)CC2)c(F)c1 69415901 NGFBIGMTBATKQQ-UHFFFAOYSA-N 319.277 2.911 30 40 DFEB CCCCCCCCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C 97944128 WEGKHIJOUYVCTA-UHFFFAOYSA-N 324.450 2.506 30 40 DFEB C=C(C)CN1CCC(NC(=O)Nc2sc(C)nc2C)CC1 75107640 XJHQOGFDMSYSHS-UHFFFAOYSA-N 308.451 2.922 30 40 DFEB CCc1ccc(CNC(=O)CSc2ncccc2C#N)cc1 71326959 CEAUGQKYGYAEPV-UHFFFAOYSA-N 311.410 2.924 30 40 DFEB N#Cc1ccc([C@H](O)Cn2ccnc2[C@H](O)c2ccccc2)cc1 195562208 YWQHYZZVRPUKLU-QZTJIDSGSA-N 319.364 2.570 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1csc(C)n1)C2 96229989 VHSQMDMMLQUSCY-KRWDZBQOSA-N 319.474 2.985 30 40 DFEB COc1ccc([S@](=O)Cc2ccc(C#N)cc2)cc1OC 95963188 IYMYNMVWPLREOO-NRFANRHFSA-N 301.367 2.883 30 40 DFEB CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1 13063616 FNAREECWNYTGOS-AAEUAGOBSA-N 319.430 2.710 30 40 DFEB CCCN1CC[C@@]2(CCC1=O)C/C(=N\O)c1ccccc1O2 13570041 QLFSOCIPTJLUGW-AATZCTEQSA-N 302.374 2.809 30 40 DFEB C/C(C(=O)c1ccc(F)cc1)=[N+](\[O-])C/C(=N\O)c1ccccc1 101271756 WTXDLQPAZMRHLT-XAVITJERSA-N 314.316 2.858 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCC[C@@H](C(F)(F)F)C1 32668186 NWTLPPHVKCEPOC-YRGRVCCFSA-N 319.371 2.704 30 40 DFEB C=CCn1c(N)c(C(=O)N[C@@H](C)CC)c2nc3ccccc3nc21 530791 QWWKXTJRMLQPEQ-NSHDSACASA-N 323.400 2.881 30 40 DFEB N#Cc1cc(F)ccc1N[C@H]1CCC[C@H](C(=O)NC2CC2)C1 78265072 LRWZOPYBBZMKIC-NHYWBVRUSA-N 301.365 2.947 30 40 DFEB Cc1cccc(C(=O)[C@@H](C#N)C(=O)NCCc2ccccc2)c1C 103504301 AVTAGHMCCARQFD-GOSISDBHSA-N 320.392 2.985 30 40 DFEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccncc1 24506560 CAINVBIWXMNZGC-UHFFFAOYSA-N 304.271 2.882 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)c1ccc(NC(C)=O)cc1 9437910 XNRADAMDINYNNF-UHFFFAOYSA-N 324.336 2.787 30 40 DFEB CN(CCC#N)C(=O)CSc1ncc(-c2ccccc2)o1 58201848 XSEALRZOXJBBOB-UHFFFAOYSA-N 301.371 2.806 30 40 DFEB C=CCN(CC=C)C(=O)c1nc(C2CC2)n(-c2ccccc2)n1 69323058 NYLSTGDQNIJOCI-UHFFFAOYSA-N 308.385 2.959 30 40 DFEB CC(C)(C)OC(=O)c1cccc(CNc2nccnc2C#N)c1 95986721 HDTAAVHRZADSSW-UHFFFAOYSA-N 310.357 2.916 30 40 DFEB COc1cc(CCC(=O)N(CCC#N)C(C)C)cc(OC)c1 79335539 BSPLTOVKKKNGNB-UHFFFAOYSA-N 304.390 2.787 30 40 DFEB C[C@@H]1C[C@@H](NC2CCC(Oc3ncccc3C#N)CC2)[C@@H](C)O1 562518064 GHJJJNAYOGOGED-HYOCIYNVSA-N 315.417 2.799 30 40 DFEB C=CCn1c(N[C@H](C)c2ccccc2)nc2c(C)nn(C)c2c1=O 32652632 XPIYHRRYMYKKFF-GFCCVEGCSA-N 323.400 2.798 30 40 DFEB C[C@H](Nc1ccc(C#N)cn1)[C@H]1CN(Cc2ccccc2)CCO1 95400754 OBTDJGRLGAWVAX-MAUKXSAKSA-N 322.412 2.655 30 40 DFEB CC(C)[C@@H]1OCC[C@H]1CNC(=O)NCc1cc(C#N)ccc1F 96455141 XKGBUDFVSXICOQ-BBRMVZONSA-N 319.380 2.558 30 40 DFEB C=CCO[C@@H](C)C(=O)N1CCC[C@H](C(=O)c2ccc(F)cc2)C1 96414605 FXDYNMVVEZZXNU-ZFWWWQNUSA-N 319.376 2.838 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2CCC3(CCC3)C2)c(Cl)c1 96002005 DWJQMFMJWQOZKZ-UHFFFAOYSA-N 310.806 2.776 30 40 DFEB C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccc(C)cc1C 16968948 JBKLEZDKJKJHGZ-QGOAFFKASA-N 317.414 2.588 30 40 DFEB Cc1ccc(-n2nnnc2C/C=N/N(C)c2ccccc2)cc1 6215371 ZTTFEEIYJTXKKC-QGOAFFKASA-N 306.373 2.635 30 40 DFEB N#Cc1cccc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)c1 14704858 HZQWJILFYFQBKB-UHFFFAOYSA-N 319.364 2.837 30 40 DFEB N#Cc1cccc(C(=O)NCC[C@H](CCO)c2ccsc2)c1 575608108 PLPFVAHUEDAVAX-CQSZACIVSA-N 314.410 2.906 30 40 DFEB Cc1ccc[n+]([C@@H](C)C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1 4557223 CREFLBNPVMTLHX-ZDUSSCGKSA-O 300.338 2.699 30 40 DFEB N#Cc1nccnc1Oc1cccc(I)c1 54376856 LDLFIOLVMALFST-UHFFFAOYSA-N 323.093 2.745 30 40 DFEB Cc1ccc([C@H]2O[C@@]3(C)OC(=N)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102720410 RDDORIYLESTKBE-QUCGAITQSA-N 320.352 2.970 30 40 DFEB Cc1ccn(Cc2coc(-c3cccc(F)c3)n2)c(=O)c1C#N 95429796 YDBICDGCOOUJOO-UHFFFAOYSA-N 309.300 2.871 30 40 DFEB C[C@@H]1CCc2sc(C(=O)NC3(C#N)CCN(C)CC3)cc2C1 65548015 VWLJMWVWLROUQC-GFCCVEGCSA-N 317.458 2.591 30 40 DFEB C=CCSc1nnc(N2CCC(C)CC2)n1C[C@H]1CCCO1 65604110 SNHWOPNSCFNNPP-CQSZACIVSA-N 322.478 2.972 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ccnn2C2CCCC2)cc1 66248803 ZGZYYDLHCLMOSK-UHFFFAOYSA-N 316.386 2.671 30 40 DFEB O/C(=N\c1nnc(CCN2CCCCC2)s1)c1ccco1 51127099 JHKMHGXEJHLSAC-UHFFFAOYSA-N 306.391 2.796 30 40 DFEB N#Cc1ccc2ncc(CN[C@H]3CCOc4ccc(F)cc43)n2c1 189584169 QMZSOINSJNAITR-INIZCTEOSA-N 322.343 2.958 30 40 DFEB CC(C)n1nnnc1-c1ccc(NC(=O)C(C)(C)C#N)cc1F 96501722 AEUZGJXXJJDBOO-UHFFFAOYSA-N 316.340 2.548 30 40 DFEB CN(Cc1cccnc1)Cc1nnc(-c2ccc(C#N)cc2)o1 96489101 QLDRAUQDSNKTIB-UHFFFAOYSA-N 305.341 2.635 30 40 DFEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1cc(F)c(F)c(O)c1F 97374749 DCLPFOKOXRIQIZ-QMMMGPOBSA-N 312.291 2.964 30 40 DFEB C=CCOC[C@H]1c2c(ncn2C)CCN1Cc1ccsc1 96187704 CMIDDGLURFLXDV-HNNXBMFYSA-N 303.431 2.784 30 40 DFEB C=C(C)CN(CC)C(=O)Nc1ccccc1CN1CCNC1=O 97113874 HIOQAYKIYZCIFH-UHFFFAOYSA-N 316.405 2.642 30 40 DFEB Cc1cc(CCC(=O)NC2(C#N)CC2)ccc1Br 81761203 GEJZAGJFIIOXJW-UHFFFAOYSA-N 307.191 2.863 30 40 DFEB N#Cc1cccnc1NS(=O)(=O)c1ccc(F)c(Cl)c1 97164895 OSRYUYUHZZKWKA-UHFFFAOYSA-N 311.725 2.547 30 40 DFEB NS(=O)(=O)c1ccc(C/N=C/c2ccccc2Cl)cc1 16449027 MWGDDWNEPUZTKP-LICLKQGHSA-N 308.790 2.607 30 40 DFEB C[C@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CC[C@H]1O 573717339 FKMSGSJZVRTYFF-IINYFYTJSA-N 301.777 2.967 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1ccccn1 12324860 DTDXQKRGXGIRAA-CYBMUJFWSA-N 311.345 2.687 30 40 DFEB COc1ccccc1[C@H](Nc1ncccc1C#N)c1nccn1C 40476558 KDJBAARXDGBISC-INIZCTEOSA-N 319.368 2.897 30 40 DFEB N#Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1 6757420 HPAQDNQUGNOTLE-UHFFFAOYSA-N 303.321 2.964 30 40 DFEB C[C@@H](Oc1ccccc1C#N)C(=O)N(CCC#N)CC1CCC1 72271067 IQTJFESUCXCNFY-CQSZACIVSA-N 311.385 2.868 30 40 DFEB N#Cc1cccnc1N1CCC[C@@H](C(=O)NC2CCCCC2)C1 58181221 HCLUDRLFDWAMML-OAHLLOKOSA-N 312.417 2.619 30 40 DFEB N#CCN[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 58311671 MANSMFJAGDQNRF-MRXNPFEDSA-N 313.788 2.811 30 40 DFEB CC(C)n1cc(C#N)c(NC(=O)NC[C@@H](C)c2nccs2)n1 97113462 ZFCSDBUKYAVZEU-SNVBAGLBSA-N 318.406 2.717 30 40 DFEB C[C@H](Sc1nncs1)C(=O)N(C)C1(C#N)CCCCC1 7816005 JNFLFZWABAKWOR-JTQLQIEISA-N 310.448 2.704 30 40 DFEB Cc1[nH]c2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O 409342434 GDEFCBXGKIEMEP-UHFFFAOYSA-N 318.336 2.774 30 40 DFEB CCCNc1ccc(C#N)cc1NC(=O)c1nccn2ccnc12 89960228 LOQHCPOBQCCXSI-UHFFFAOYSA-N 320.356 2.675 30 40 DFEB C=CCN1C(=O)S/C(=C/c2ccc(C(=O)OC)cc2)C1=O 1135169 VPBTWEBYTSQLDA-FMIVXFBMSA-N 303.339 2.696 30 40 DFEB N#Cc1cccc([C@H](NCc2ccc(F)cc2)P(=O)(O)O)c1 12997474 WYGXMJPJYAAHET-OAHLLOKOSA-N 320.260 2.663 30 40 DFEB CN1[C@H]2CC[C@@H]1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C 13554902 MBGQGHRLHHVUQP-KZQVZDKTSA-N 321.424 2.876 30 40 DFEB CCc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5012150 KVCFIHHCPLRCPW-UHFFFAOYSA-N 318.380 2.842 30 40 DFEB N#Cc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1 12534800 XDXYXHANWTWCDM-UHFFFAOYSA-N 307.397 2.759 30 40 DFEB C=CCNC(=O)CN1Cc2ccccc2[C@@H](c2ccccc2)C1 25399328 LNOOIAVPCQJHQQ-LJQANCHMSA-N 306.409 2.936 30 40 DFEB COc1ccc(CNC2CCC(O)CC2)cc1OCCCC#N 64613346 FNFXEKVWMNZLDJ-UHFFFAOYSA-N 318.417 2.771 30 40 DFEB C[C@H]1CCCC[C@@H]1N1CNC(=Nc2nc3ccccc3o2)NC1 9111168 RJQPFGCISMWEKW-JSGCOSHPSA-N 313.405 2.804 30 40 DFEB N#Cc1cnc(NCc2cccc(Cn3cncn3)c2)c(Cl)c1 65589935 SSZQJMJOUKDSMT-UHFFFAOYSA-N 324.775 2.859 30 40 DFEB C[C@@H](Sc1nnnn1C[C@@H]1CCCO1)c1cccc(C#N)c1 189818316 XGGIXCSKPGLQTR-RISCZKNCSA-N 315.402 2.577 30 40 DFEB CCC[C@@H](C)S(=O)(=O)/N=C(\O)c1ccc(-n2ccnc2)cc1 96493305 AJHDYQZQBMYRLW-GFCCVEGCSA-N 321.402 2.695 30 40 DFEB N#Cc1ccc(N2CC[C@@]3(CCCN(c4ccccn4)C3)C2)nc1 96216789 PAFULEGXLODQMP-LJQANCHMSA-N 319.412 2.845 30 40 DFEB CC[C@@H](C#N)NC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 69563559 YGLVXYXVSSIJKN-ZJUUUORDSA-N 300.280 2.891 30 40 DFEB Cc1cc(C)c(NC(=O)CNc2nnc(C)c(C)c2C#N)c(C)c1 29525357 QAXDZZALHHNGRF-UHFFFAOYSA-N 323.400 2.941 30 40 DFEB C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C 4148103 ROVBNDCIGMCXOM-UHFFFAOYSA-N 318.427 2.518 30 40 DFEB aggregator CCOC(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1 21889471 UWGHSBOUARHHRG-UHFFFAOYSA-N 323.352 2.786 30 40 DFEB CCn1ncc(C(=O)/C=C/Nc2ccc3c(c2)OCCO3)c1C 2792767 AFMCMNLGFXCDBO-VOTSOKGWSA-N 313.357 2.791 30 40 DFEB C=CCOc1ccc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)cc1 53526676 CMBIILZDZQLKSK-UHFFFAOYSA-N 321.340 2.684 30 40 DFEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CCCO 1795634 UHDIQZYJZOHTDT-UHFFFAOYSA-N 309.365 2.868 30 40 DFEB CC(=O)Nc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1 3250336 JKRIQEYURDLVAC-GZTJUZNOSA-N 318.446 2.776 30 40 DFEB COc1cccc(CNC(=O)Nc2nn(C(C)C)cc2C#N)c1 95434532 MFHWCGBWRROWSQ-UHFFFAOYSA-N 313.361 2.666 30 40 DFEB C[C@@H](NS(=O)(=O)CC#N)c1ccccc1Oc1ccccc1 95439650 MRXXSHURWMCNFH-CYBMUJFWSA-N 316.382 2.983 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)C[C@@H](C)c1ccccc1C(F)(F)F 76090028 QBUMXRCICCUJGS-KOLCDFICSA-N 312.291 2.654 30 40 DFEB Cc1cccc2c1CN(S(=O)(=O)CC1(C#N)CCCC1)CC2 330303322 JVSRZGRQBMTOMP-UHFFFAOYSA-N 318.442 2.767 30 40 DFEB CC(NNc1nncc2ccccc12)=C1C(=O)CC(C)(C)CC1=O 268723 RPOSFKSNLMBVRE-UHFFFAOYSA-N 324.384 2.779 30 40 DFEB CCS(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 4585900 DOSKIXHKLZOHQJ-UHFFFAOYSA-N 320.395 2.666 30 40 DFEB COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1nc(C)cs1 84268308 VUGMDQGEVNHOBL-OAHLLOKOSA-N 315.398 2.669 30 40 DFEB Cc1ccc(/C=N\NC(=N)C(=N)N/N=C\c2ccc(C)cc2)cc1 104368569 CHDRVRUKPRQMLW-IINORCHSSA-N 320.400 2.805 30 40 DFEB COc1ccc([C@H](CNc2oc(C)nc2C#N)N(C)C)cc1 27792993 VTOKSVVRFNSIIS-HNNXBMFYSA-N 300.362 2.578 30 40 DFEB C=CCSCC(=O)NCc1ccc(-n2ccnc2)c(F)c1 58401625 UBWGMCCJUJHBJI-UHFFFAOYSA-N 305.378 2.547 30 40 DFEB Cc1cccc(OC/C(O)=N/S(=O)(=O)Cc2ccccc2)c1 48594982 WEKANKAFCDZFLS-UHFFFAOYSA-N 319.382 2.860 30 40 DFEB COc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 5199663 BYYKTHYMKRNNEO-UHFFFAOYSA-N 321.380 2.529 30 40 DFEB N#Cc1c(COC(=O)c2ccc(CO)cc2)cn2ccccc12 14852643 IBFNRZIYMTUVAD-UHFFFAOYSA-N 306.321 2.660 30 40 DFEB Fc1ccc(F)c(C2=NN/C(=N\C[C@H]3CCCO3)SC2)c1 6840702 VNGAZOFVHMCQPP-SNVBAGLBSA-N 311.357 2.540 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)CCc2cscn2)s1 79101907 LLSLXGSZTFURMO-UHFFFAOYSA-N 316.429 2.791 30 40 DFEB NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 347906 FQMPNBUOPGHBTR-GIDUJCDVSA-N 324.749 2.675 30 40 DFEB N#CC1(NC(=O)COC(=O)c2cccc(Cl)c2)CCCCC1 5981031 DSJNWPDHWCXSTD-UHFFFAOYSA-N 320.776 2.839 30 40 DFEB CCCc1cc(=O)[nH]c(Sc2ccc(C#N)cc2[N+](=O)[O-])n1 6400003 WLYNIOCGEBSMPK-UHFFFAOYSA-N 316.342 2.653 30 40 DFEB C#CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C1=O 1161392 CBRPCIPFEVJDFX-XFFZJAGNSA-N 322.729 2.918 30 40 DFEB COc1ccc(CCN(C)C[C@H](C#N)CCC#N)cc1OC 58170505 VWSRULHGTBYXFE-HNNXBMFYSA-N 301.390 2.622 30 40 DFEB COC(=O)[C@@H](C)Sc1nc(C)cc(C(F)(F)F)c1C#N 10399677 VTAMKCQTGAXSGO-SSDOTTSWSA-N 304.293 2.934 30 40 DFEB CCCNC(=O)[C@@H](C#N)C(=O)c1cccc(Br)c1C 102708164 OWOGPICNZQZAOJ-NSHDSACASA-N 323.190 2.606 30 40 DFEB COc1ccccc1CN/N=C/c1ccc(OC)c(OC)c1 20761446 YWKSACAMDKJQRX-WOJGMQOQSA-N 300.358 2.836 30 40 DFEB COc1ccc(C(=O)/C(C#N)=N/Nc2cccc([N+](=O)[O-])c2)cc1 13111735 VWVVFKWZQCSTGM-XDJHFCHBSA-N 324.296 2.778 30 40 DFEB Cc1cc2c(cc1O)NC(=O)C[C@H]2c1ccc(C#CCCO)cc1 65489693 SUDKICMAXBINQZ-INIZCTEOSA-N 321.376 2.909 30 40 DFEB Cc1ccc(N(CCC#N)C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)cc1 69624006 JILHYAPSJVAOOA-DLBZAZTESA-N 308.385 2.779 30 40 DFEB COc1cccc(Oc2c(N)cc(C#N)n2C[C@H]2CCCO2)c1 225883939 RBEGXZBRDDPZTO-OAHLLOKOSA-N 313.357 2.922 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)C1=CCCC1)C2 96039720 AZJACQMXWPMDDE-AEFFLSMTSA-N 305.418 2.697 30 40 DFEB CCN(CC)S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N 96415026 RIXNUXGRUFIKMG-UHFFFAOYSA-N 306.309 2.608 30 40 DFEB C=CCO[C@H](C)C(=O)N[C@H](C)c1nc2ccccc2n1CC 68174566 WNESIWXCJUVWHJ-CHWSQXEVSA-N 301.390 2.825 30 40 DFEB Cc1cc(S(=O)(=O)/N=C(\O)C(C)C)cc([N+](=O)[O-])c1C 48504295 MBKZVLSSKIDVTJ-UHFFFAOYSA-N 300.336 2.513 30 40 DFEB COCCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N 2401143 JCKZPSHQHWWVAV-UHFFFAOYSA-N 317.345 2.679 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)c1c[nH]c2ccccc12 5090469 SKXBDKLPUOJSGF-UHFFFAOYSA-N 319.320 2.835 30 40 DFEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OC(F)F)cc1 6849170 KFPMVBKMFRZJIR-ZDUSSCGKSA-N 320.299 2.757 30 40 DFEB CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)c1 7224602 PHDXDOONSARUAS-LBPRGKRZSA-N 322.368 2.956 30 40 DFEB C=CCn1c(C)nnc1SCc1nc(N)c2ccccc2n1 12534076 JZMURKHEUFSGMW-UHFFFAOYSA-N 312.402 2.590 30 40 DFEB CC/N=C1/S[C@H](CC(=O)Nc2cccc(C)c2)C(=O)N1CC 13464710 YITOJYHEPSSXCQ-PHODEOQFSA-N 319.430 2.663 30 40 DFEB C#CCN(Cc1cccc(C(N)=O)c1)[C@@H]1CCc2ccccc21 52846013 CJPDNXVDHAWYMQ-LJQANCHMSA-N 304.393 2.908 30 40 DFEB CCN(CC)C(=O)[C@H](Nc1ncccc1C#N)c1ccccc1 53581796 GJJDBWJEPJDWNC-MRXNPFEDSA-N 308.385 2.975 30 40 DFEB Cc1cc(NC(=O)C2=NO[C@H](c3ccccc3)C2)n(CCC#N)n1 58289395 ITWFZULCYUKQPU-HNNXBMFYSA-N 323.356 2.561 30 40 DFEB C=C(C)[C@@H]1CC=C(COC(=O)[C@@H]2CCCN(C(N)=O)C2)CC1 80408119 CMRPDDDPJWJFKV-HUUCEWRRSA-N 306.406 2.623 30 40 DFEB CC[C@H](C)CS(=O)(=O)/N=C(\O)c1cc(C(C)(C)C)on1 96442093 ISOZLIGYCLRFKV-VIFPVBQESA-N 302.396 2.653 30 40 DFEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(CC)cc1 218408560 NQKHZUWNYCLSEY-ULQDDVLXSA-N 321.442 2.696 30 40 DFEB Cc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(C)o2)o1 2753129 CXSXDGACOXPQMV-NXVVXOECSA-N 318.354 2.875 30 40 DFEB CN(C)Cc1cc(CNC(=O)c2ccc(C#N)cc2)ccc1F 78735073 AUXQQUZHFIDYOO-UHFFFAOYSA-N 311.360 2.689 30 40 DFEB CN1C(=O)N(c2ccc(C#N)cc2)C(=O)[C@H]1c1cccc(F)c1 58329750 VZMGAWFPRRJVOU-OAHLLOKOSA-N 309.300 2.837 30 40 DFEB CNS(=O)(=O)c1ccc(/C(C)=N/OCc2ccccc2)cc1 11103334 UYKRRRMEFIAQNN-QGOAFFKASA-N 318.398 2.536 30 40 DFEB C=CCO[C@@H](C)C(=O)N[C@H](C)c1nc2ccccc2n1CC 68174567 WNESIWXCJUVWHJ-OLZOCXBDSA-N 301.390 2.825 30 40 DFEB N#CCc1ccc(OCCN2CCN(c3ccccc3)CC2)cc1 89845630 SBLCCYPCJKKWJQ-UHFFFAOYSA-N 321.424 2.954 30 40 DFEB CCc1nnc(N/N=C\c2cccc(Oc3ccccc3)c2)n1N 31939406 NFOJYOBWSTUPRC-UNOMPAQXSA-N 322.372 2.793 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccccc3)C2(C#N)C#N)cc1 218042980 CFOBCAVQQYPPIS-SJORKVTESA-N 322.389 2.968 30 40 DFEB Cc1cc(C/N=C(/N)Nc2ccc(OC(F)(F)F)cc2)no1 225546841 ZBKOOZYKJICXRW-UHFFFAOYSA-N 314.267 2.808 30 40 DFEB CCOc1ccc(NCc2ccc(C#N)cc2F)c(C(N)=O)c1 96414795 PWJSSCKXVBUSHK-UHFFFAOYSA-N 313.332 2.807 30 40 DFEB CCC[C@@H](NC(=O)Cn1ccc(C)c(C#N)c1=O)c1ccccc1 97094732 AZBHFUUXMQNRQD-QGZVFWFLSA-N 323.396 2.686 30 40 DFEB N#CCCCS(=O)(=O)N1CC[C@H](CSc2ccccc2)C1 96428677 LXOAJHQQVCDGDS-AWEZNQCLSA-N 324.471 2.734 30 40 DFEB CCCCc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2 22862686 ZQESZWYTUWVJRY-UHFFFAOYSA-N 302.422 2.518 30 40 DFEB CC/N=C1/S[C@@H](C(=O)Nc2cccc(C)c2)CC(=O)N1CC 100203550 KPTYMEWKWFMGDS-PHODEOQFSA-N 319.430 2.663 30 40 DFEB C[C@@]1(c2ccsc2)NC(=O)N(Cc2ccccc2C#N)C1=O 58181913 ISHJWHOFZYIYMA-INIZCTEOSA-N 311.366 2.587 30 40 DFEB C=CCNC(=O)c1c(N)n(CCCC)c2nc3ccccc3nc12 2296192 RRFDKQDHHTZFKH-UHFFFAOYSA-N 323.400 2.883 30 40 DFEB C[C@H](C#N)Sc1nc2ccccc2c(=O)n1Cc1cccnc1 28343870 GKBKLDCIPWMCGE-GFCCVEGCSA-N 322.393 2.844 30 40 DFEB N#Cc1c(NC(=O)Cn2ccnc2)sc2c1CCCCC2 10809453 PYYYEAZNDWHGMM-UHFFFAOYSA-N 300.387 2.724 30 40 DFEB COc1ccc(-c2csc(NC(=O)CC#N)n2)c(OC)c1 3887026 RJZKXDSMRGEGCN-UHFFFAOYSA-N 303.343 2.679 30 40 DFEB CCN(Cc1cccc(F)c1)S(=O)(=O)c1cccc(C#N)c1 24978400 CUHNMPUSTGNKCP-UHFFFAOYSA-N 318.373 2.908 30 40 DFEB N#Cc1ccccc1NC(=O)CCSc1nncn1C1CC1 71837926 RLGBQFMFHZXANT-UHFFFAOYSA-N 313.386 2.606 30 40 DFEB O=C(O)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931727 PLEZMXRDJVEWJM-CPNJWEJPSA-N 310.353 2.972 30 40 DFEB N#CCSCCCN1CCC(C(=O)N2CCCCCC2)CC1 74981046 KYMFXHSQLSFBND-UHFFFAOYSA-N 323.506 2.748 30 40 DFEB CCN(C[C@@H](C)C(=O)OC)c1nc(C(F)(F)F)ccc1C#N 96473855 ITONOOYFLVMNCX-SECBINFHSA-N 315.295 2.607 30 40 DFEB C[C@@H]1CC[C@@H](CO)CN1Cc1ccc(C#N)cc1Br 96496434 IVZCBADXBDQNET-DGCLKSJQSA-N 323.234 2.914 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)C[C@H](C)c1ccccc1C(F)(F)F 76090022 QBUMXRCICCUJGS-GXSJLCMTSA-N 312.291 2.654 30 40 DFEB Cc1cc2c(cc1/C=N/NC(N)=S)[C@H](C)CC(C)(C)N2C 208209583 KCWNJTPGRKBVRU-PBFYJAPKSA-N 304.463 2.884 30 40 DFEB N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1 1888844451 HJRFUUAJCHSAIN-UHFFFAOYSA-N 320.274 2.635 30 40 DFEB N#Cc1ccc(CN2CCC(NC(=O)C3CCC3)CC2)c(F)c1 377519091 KRYHVJPVNUJUSR-UHFFFAOYSA-N 315.392 2.578 30 40 DFEB CN(C[C@@H]1COc2ccccc2O1)c1snc(Cl)c1C#N 47405312 BCLDGYHBMVLOHO-SECBINFHSA-N 321.789 2.944 30 40 DFEB COc1cc([C@@H](C#N)NC(=O)OC(C)(C)C)cc(OC)c1OC 6745117 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CC1=C(C)/C(=N\OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O 15989646 XWZPYAHUXBLVSY-SSZFMOIBSA-N 300.270 2.583 30 40 DFEB C=C(C)CNC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 156320848 SRYWCQUVRDYWME-UHFFFAOYSA-N 315.417 2.688 30 40 DFEB C=CCOC[C@@H]1CN(CC2CCCCC2)Cc2nnn(CC)c21 2055772310 UUVSFZIWGMFQKK-INIZCTEOSA-N 318.465 2.980 30 40 DFEB N#CC1(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CCCC1 30230772 JXWHQUNQRUAQGO-OAHLLOKOSA-N 302.349 2.810 30 40 DFEB COC(=O)C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C)cc1 31099813 LWKUHWVECDDNON-KRWDZBQOSA-N 322.364 2.901 30 40 DFEB Cc1cccc(C(=O)N2CCCN(C[C@@H](C#N)CCC#N)CC2)c1 40497412 LGEZSLWLBMMTBT-QGZVFWFLSA-N 324.428 2.586 30 40 DFEB COc1cc2c(cc1OC)[C@H](C#N)N(C(=O)c1ccccc1)CC2 155758 ZSUZEIPCMWBNCP-INIZCTEOSA-N 322.364 2.967 30 40 DFEB C[C@]12CCC(=O)C=C1C[C@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 4742460 FOXXEHXXDDNIKJ-QSHQZYPVSA-N 318.413 2.785 30 40 DFEB C[C@@H](O)CC(C)(C)CNC(=O)C(C)(C)c1cccc(C#N)c1 87423929 CRTAFIHFCSRUQA-CYBMUJFWSA-N 302.418 2.749 30 40 DFEB N#Cc1c(Cl)nsc1N1CCc2c(ncn2C2CC2)C1 95394220 LGMOERORWXYPQX-UHFFFAOYSA-N 305.794 2.762 30 40 DFEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=S)NC1=O 408528002 BXDDKKNMQCMUHR-XFFZJAGNSA-N 309.799 2.841 30 40 DFEB N#CCCCS(=O)(=O)c1nccn1-c1cccc(Cl)c1 97164104 MQUCVXQAGAWLRZ-UHFFFAOYSA-N 309.778 2.603 30 40 DFEB COc1ccc(/C=N/CC[C@]2(O)C[C@@H](C)N(C)C[C@@H]2C)cc1 6576981 WOAIYBQMKKZABM-GJWLXIKTSA-N 304.434 2.595 30 40 DFEB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCC#N 408808841 GVLIOUAHCHVYCR-LCYFTJDESA-N 318.354 2.654 30 40 DFEB CCOC(=O)[C@@]1(C(C)(C)C)C(=O)ON2Cc3ccccc3[C@H]21 38337801 XXPJCTOCUJDBRS-SUMWQHHRSA-N 303.358 2.611 30 40 DFEB Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCOc1ccccc1C 39853932 RAVUGFZQEWLXDF-ZPHPHTNESA-N 310.353 2.907 30 40 DFEB CC(C)(C)OC(=O)N[C@@H](CC(=O)NO)c1ccc(Cl)cc1 35629909 BBSBZZOMENOXHG-NSHDSACASA-N 314.769 2.801 30 40 DFEB C=CCN1CCCN(C(=O)c2cc(F)c(F)cc2Cl)CC1 72252696 IQCYPFQWEFFUHX-UHFFFAOYSA-N 314.763 2.952 30 40 DFEB Cc1cc2c(cc1/C=N/NC(N)=S)[C@@H](C)CC(C)(C)N2C 208209621 KCWNJTPGRKBVRU-KECVIQKOSA-N 304.463 2.884 30 40 DFEB N#C[C@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@@H]1CCOC1 79545720 XIZYKTFUXYDRFT-KCJUWKMLSA-N 316.254 2.503 30 40 DFEB N=C1S/C(=C\c2ccc(O)cc2O)C(=O)[C@H]1c1nccs1 137218329 JDLGCZOOMNRUMM-YNMDQZIGSA-N 318.379 2.972 30 40 DFEB C=C[C@]12CCC[C@H]1N(Cc1ccccc1)[C@@H](C(=O)OCC)O2 226086271 QNDVOWDCFRVADD-NUJGCVRESA-N 301.386 2.885 30 40 DFEB COc1ccc(C(=O)/C=C/c2ccc(OCC(=N)N)cc2)cc1 5852383 PWYRYSNOQHLZBK-NYYWCZLTSA-N 310.353 2.906 30 40 DFEB N#Cc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)cc1 4275419 YUOLGOASAVHYKC-UHFFFAOYSA-N 313.338 2.508 30 40 DFEB COc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)cc1OC 32501378 DPGPKFVTLCJYMW-ZSOIEALJSA-N 314.293 2.731 30 40 DFEB biogenic CCCC(=O)N1CCCC[C@@H]1/C(O)=N/c1nc(C(C)C)nn1C 78912811 SYLUKOSHMTUROE-GFCCVEGCSA-N 321.425 2.708 30 40 DFEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1F 20637836 HRQPGNXTGGIGKW-NHYWBVRUSA-N 306.300 2.857 30 40 DFEB Cc1ccc(S(=O)(=O)OCCOc2ccc(C=O)cc2)cc1 2669165 UWKGVCOHDLGCTM-UHFFFAOYSA-N 320.366 2.592 30 40 DFEB C=CCN(CCO)C(=O)Nc1ccc(N2CCCC2)c(C)c1 72287011 VWOKABMFVKEDDA-UHFFFAOYSA-N 303.406 2.607 30 40 DFEB C[C@H](NCc1ccc(C#N)cc1Br)[C@H]1CCOC1 97163503 QPTNJUFPKKKXQG-GWCFXTLKSA-N 309.207 2.835 30 40 DFEB C=CCNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 27635664 WGAFIMVPBKGQSX-KRWDZBQOSA-N 308.381 2.850 30 40 DFEB CS(=O)(=O)/N=C(\O)c1cccc(Oc2ccc(C#N)cc2)c1 78410916 JLDLDAJHNBARNM-UHFFFAOYSA-N 316.338 2.615 30 40 DFEB Cc1c(Br)cc(C(=O)NO)cc1Br 226290333 LLQNFYRUIBLVEQ-UHFFFAOYSA-N 308.957 2.639 30 40 DFEB COC(=O)[C@@H](N[C@H]1CC(C)(C)OC1(C)C)c1cccc(C#N)c1 132566429 JWUXAVWIFBYURY-GJZGRUSLSA-N 316.401 2.708 30 40 DFEB Cc1noc(C)c1CON=C1CCN(C(=O)C(C)(C)C)CC1 70017662 LRVVUFWEPQPVRS-UHFFFAOYSA-N 307.394 2.833 30 40 DFEB COc1ccc([S@@](=O)Cc2ccc(C#N)cc2)cc1OC 95963187 IYMYNMVWPLREOO-OAQYLSRUSA-N 301.367 2.883 30 40 DFEB Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2F)ccc1O 96494492 MGBLDIULHXSLDN-UHFFFAOYSA-N 306.318 2.512 30 40 DFEB CCN(CC)c1ccc(CNC(=O)c2ccc(C#N)cc2)cn1 40115789 FWSSFFCGSKPVAW-UHFFFAOYSA-N 308.385 2.729 30 40 DFEB N#CCCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 95353011 SMNIHIBJIJEOAT-UHFFFAOYSA-N 306.797 2.793 30 40 DFEB Cc1cc(C)cc(C(=O)NCC(=O)Nc2cccc(C#N)c2)c1 11372602 TYSBNABOTKKQTO-UHFFFAOYSA-N 307.353 2.544 30 40 DFEB N#Cc1cccc(S(=O)(=O)Nc2cccc(-n3cccn3)c2)c1 45774214 BPSOKZOSCLBLPE-UHFFFAOYSA-N 324.365 2.545 30 40 DFEB N#Cc1ccc(CNC2CCN(Cc3ccncc3)CC2)cc1 48748037 CNUBUDXYKDIXAF-UHFFFAOYSA-N 306.413 2.707 30 40 DFEB CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1 6003207 LZWCONRIXNXLGA-SKDRFNHKSA-N 323.393 2.540 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)[C@H]1COc2ccccc2C1 69921068 RKQAAYNJEDNMIB-MRXNPFEDSA-N 321.380 2.575 30 40 DFEB C[C@](CO)(NC(=O)NCc1cccc(C#N)c1)C1CCCCC1 88482999 BTWLYVKZEMXPHN-GOSISDBHSA-N 315.417 2.689 30 40 DFEB COCCCN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 409248062 FTQJHRMVSCZSIY-UKTHLTGXSA-N 302.355 2.631 30 40 DFEB C=CCOc1ccc(NC(=S)NC2CCN(C)CC2)cc1 225800398 OKMAARVLBXUADY-UHFFFAOYSA-N 305.447 2.632 30 40 DFEB C[C@H]1C[C@H](c2ccccc2)[C@H](C)N1S(=O)(=O)CCCC#N 96428314 NBZKVDXTUBEMOD-DZKIICNBSA-N 306.431 2.886 30 40 DFEB CCCCc1nc(OCCO)c(C#N)c2c1COC(C)(C)C2 96113774 HOCCDYWXLBZUFK-UHFFFAOYSA-N 304.390 2.518 30 40 DFEB biogenic Cc1cc(OC[C@@H]2CCCN(c3cccnc3C#N)C2)ccn1 1776001166 BSAHUWOETFOJMH-OAHLLOKOSA-N 308.385 2.952 30 40 DFEB CC(C)CS(=O)(=O)/N=C(\O)[C@H]1SCCc2ccccc21 76910386 VUDBROKFGTZWDT-ZDUSSCGKSA-N 313.444 2.959 30 40 DFEB O/N=C(Sc1ccccn1)/C(=N\O)Sc1ccccn1 17140291 LWIGRSUVENCDQK-UKVBVZPVSA-N 306.372 2.936 30 40 DFEB Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1 59426974 GZQPLUFHUBQYII-GIJQJNRQSA-N 300.431 2.878 30 40 DFEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CC)cc21 8959600 DFSXZCJPBSVKEG-UHFFFAOYSA-N 302.374 2.973 30 40 DFEB CC(C)(C#N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1 56407468 FNVUVEIGOKGTMK-UHFFFAOYSA-N 319.836 2.924 30 40 DFEB Oc1cc(/C=N\c2cccc(Br)c2)nc(S)n1 104119667 BDNBPMTWDHRFTD-MLPAPPSSSA-N 310.176 2.984 30 40 DFEB C[C@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1ccc(C#N)cc1 65519568 PDWXGLUUUCUKJP-GUYCJALGSA-N 305.381 2.926 30 40 DFEB C=C(C)CN1CCC(NC(=O)N(C)[C@H](C)c2ccccn2)CC1 71879946 HBNFSFMDAIYTBT-OAHLLOKOSA-N 316.449 2.825 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)CO[C@@H]2CCCC[C@@H]2C)n1 73088337 OGWPRBNQEQNGQF-SGIREYDYSA-N 301.390 2.865 30 40 DFEB CC(C)(C#N)C(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)cc1 195576491 SYFZOLVMHBSZKW-UHFFFAOYSA-N 308.403 2.747 30 40 DFEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)N[C@H](C)CC)CC2 96217892 OYBJIVZAONTVKV-RHSMWYFYSA-N 307.438 2.528 30 40 DFEB CC(C)(/C(O)=N/S(C)(=O)=O)c1cccc(Br)c1 96403223 QCEIELJBFPECFC-UHFFFAOYSA-N 320.208 2.643 30 40 DFEB N#CCS(=O)(=O)NCC1(Sc2ccccc2)CCCC1 95439681 GBZKGARAFJGARO-UHFFFAOYSA-N 310.444 2.534 30 40 DFEB CC[N+]1(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CCCCC1 5317988 XZQZOCGGURMFSF-UHFFFAOYSA-O 306.386 2.862 30 40 DFEB COc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)c1 14164879 MJVPCGXPDRBNRU-QLJPJBMISA-N 310.357 2.555 30 40 DFEB CSC1=N[C@H](c2ccc([N+](=O)[O-])o2)C(C(C)=O)=C(C)N1C 6591378 TXKHYZWXTITLDM-GFCCVEGCSA-N 309.347 2.756 30 40 DFEB CC(C)(C)C(=O)NCCC(=O)Nc1cc(C#N)cn1C(C)(C)C 72271664 QTSUSZCLRBCTCQ-UHFFFAOYSA-N 318.421 2.606 30 40 DFEB COc1ccc([C@@H](O)CNc2cccc(F)c2C#N)cc1OC 95399240 IYZJGIUVSRMRKV-HNNXBMFYSA-N 316.332 2.860 30 40 DFEB Cn1c(SCC(=O)NC2(C#N)CCCC2)nc2ccccc21 9466407 CTBIWCIKIIEKHB-UHFFFAOYSA-N 314.414 2.618 30 40 DFEB N#Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 7612497 ZMACCWLJTJEPED-UHFFFAOYSA-N 305.337 2.937 30 40 DFEB C#Cc1cccc(NC(=O)N2CCC[C@H](c3nc(C)no3)C2)c1 69557538 IJDMWXPTQUFANO-AWEZNQCLSA-N 310.357 2.771 30 40 DFEB COc1cc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)cc(OC)c1OC 78612052 MRSQRTKPPVLUBC-DGCLKSJQSA-N 319.357 2.952 30 40 DFEB C(=N\Nc1nncn1/N=C\c1cccs1)\c1cccs1 5582322 ZJOIIRFANYYXAN-ROWFSKNESA-N 302.388 2.729 30 40 DFEB Cc1ccc(Cl)cc1NC(=O)CO/N=C(/N)c1ccccc1 6083415 ICGJAFOBBVKCQH-UHFFFAOYSA-N 317.776 2.924 30 40 DFEB N#Cc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 4557838 GWARUCNRVQKFCI-VXLYETTFSA-N 313.324 2.824 30 40 DFEB Cc1cnc(N(C)[C@H]2CCCN(c3ccc(C#N)cc3)C2)nc1 2086865030 BVOZBKQLRADQQY-KRWDZBQOSA-N 307.401 2.762 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)CC[C@H](O)[C@@H]12 118929345 NGLDPSIPCZPWNW-QAZMUZRASA-N 304.430 2.850 30 40 DFEB FC(F)Oc1ccc(/C=N/N2CCOCC2)c(OC(F)F)c1 3305132 HCSVACTXHNNTCI-QGMBQPNBSA-N 322.258 2.556 30 40 DFEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c(OC)c1C 409073401 MSTNHPFTIAMYNJ-RQZCQDPDSA-N 316.317 2.761 30 40 DFEB COc1ccccc1[C@@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 20637852 DMQHWLWNLNUXCP-MLGOLLRUSA-N 318.336 2.726 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2OC)C1=O 409100518 UBZAWNCKODDSJX-XYOKQWHBSA-N 320.326 2.826 30 40 DFEB C=CCOC(=O)c1sc(NC(=O)c2c(C)noc2C)nc1C 72238503 VGMLAVBCVAQSKU-UHFFFAOYSA-N 321.358 2.651 30 40 DFEB COc1ccc(C)cc1-n1c(C)cc(/C=N/NC(N)=S)c1C 217038366 KAXMGPYIBVXXCP-GIJQJNRQSA-N 316.430 2.578 30 40 DFEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)/C=C/c1cccs1 96041541 NQJGMXDLZGTQJD-JEWSYZAJSA-N 319.426 2.722 30 40 DFEB N#Cc1cccc(CNCc2ccc(CN3CCOCC3)cc2)c1 53131529 OGQZQMRXDSJQEK-UHFFFAOYSA-N 321.424 2.680 30 40 DFEB C[C@H](Nc1ncc(C(N)=O)cc1Cl)c1ccc(C#N)cc1 54058404 PSJKZAINMYSSPX-VIFPVBQESA-N 300.749 2.879 30 40 DFEB C=CCN1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 13327907 ODWVXDFPRAHAQC-UHFFFAOYSA-N 313.228 2.866 30 40 DFEB O=[N+]([O-])c1ccc([S@](=O)/N=C/c2ccccc2)c([N+](=O)[O-])c1 17064666 GVYBPVTVGBJHCR-UBLKFNIESA-N 319.298 2.645 30 40 DFEB Cc1nnn(/N=C(\OC(=O)c2ccccc2)c2ccccc2)c1C 1615135 MZBTYPBDLLSKQZ-JZJYNLBNSA-N 320.352 2.962 30 40 DFEB CN(C)Cc1ccc(/C(O)=N/c2nncn2-c2ccccc2)cc1 96493765 JBMVLNYRBSDRKL-UHFFFAOYSA-N 321.384 2.965 30 40 DFEB CN(CC(=O)Nc1ccc(F)cc1)Cc1ccc(C#N)cc1F 9390299 QCNHVSPDMNMXSV-UHFFFAOYSA-N 315.323 2.907 30 40 DFEB CC#CCCCOC(=O)c1cc(CS(C)(=O)=O)c(C)s1 95416003 GUHSWWMCLBXPOP-UHFFFAOYSA-N 314.428 2.561 30 40 DFEB C=CC/N=C(\NCc1cccc(OC)c1)NCc1ccccn1 75583216 FNWWKFZFJICQHH-UHFFFAOYSA-N 310.401 2.512 30 40 DFEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(Br)o1 409105812 OXPDAVLXADTNKY-AWNIVKPZSA-N 311.095 2.791 30 40 DFEB C[C@@H](N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1C[C@H]1C1CC1 527699639 JBOFNYOQMVOZJG-WEZQJLTASA-N 323.440 2.683 30 40 DFEB N#C[C@@H]1CCCC[C@H]1OC(=O)c1ccc(N2CCOC2=O)cc1 78611989 AKHHDMVABNYQNB-DZGCQCFKSA-N 314.341 2.882 30 40 DFEB C=CCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N 225837095 GUOQDYJURAEELD-UHFFFAOYSA-N 317.190 2.876 30 40 DFEB CCOC(C#Cc1cnc(C)nc1NC1CCCC1)OCC 642811002 MUUKBYAWQIAVOL-UHFFFAOYSA-N 303.406 2.890 30 40 DFEB CCOCCc1cnc2n1CCN(Cc1ccccc1C#N)[C@@H]2C 585098179 QWDIGOZFCVDYOG-OAHLLOKOSA-N 324.428 2.911 30 40 DFEB N#Cc1cccc(OCCOc2ccc(-n3cncn3)cc2)c1 96007423 ISSAEXHQYDMROZ-UHFFFAOYSA-N 306.325 2.597 30 40 DFEB CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]nc(O)c32)cc1 12347215 UQUGGJVEBPSEMO-AWEZNQCLSA-N 324.384 2.746 30 40 DFEB CC(C)Cn1cc(NC(=O)NCc2cc(C#N)ccc2F)cn1 78938186 WXMHWBKJVDEDSO-UHFFFAOYSA-N 315.352 2.872 30 40 DFEB O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1cccc2ccccc12 23142857 ZCFVIWYUXGEPDT-GFCCVEGCSA-N 321.340 2.599 30 40 DFEB N#Cc1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 2131976 XMIWGJSDFMGUSS-UHFFFAOYSA-N 312.241 2.627 30 40 DFEB C=C(C)COCCNC(=O)Nc1ccc2c(c1)C(=O)CCC2 95416966 CLCBWJSFQUBDOA-UHFFFAOYSA-N 302.374 2.920 30 40 DFEB C=CCN(Cc1ccc(OC)cc1)C(=O)c1cn2cccnc2n1 65808247 LJVCMNGGJGIRLQ-UHFFFAOYSA-N 322.368 2.566 30 40 DFEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(OC(F)F)cc1 9440824 SNXRTFYGYRHRGN-DJKKODMXSA-N 308.288 2.516 30 40 DFEB C#CCNC(=O)CSc1nn(-c2ccccc2)c(=S)s1 18474596 MUGFJOHEPSWMPH-UHFFFAOYSA-N 321.452 2.505 30 40 DFEB C=CCCO[C@@H](C)C(=O)Nc1cnccc1N1CCCCC1 72281692 ODSNLGQCXIJLQS-AWEZNQCLSA-N 303.406 2.992 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)[C@H]2F 118925901 JKRMUSMTFMBPFM-RMCLQANOSA-N 322.420 2.798 30 40 DFEB O=C1C=C(c2ccccc2)O[C@]1(c1ccccc1)N1CCOCC1 31772655 CSPRRYASADTUIN-FQEVSTJZSA-N 321.376 2.812 30 40 DFEB C=CCNC(=S)Nc1cc(C(=O)O)ccc1Br 216928653 OWPVDGVZPVYHHF-UHFFFAOYSA-N 315.192 2.620 30 40 DFEB Cc1cc(C)c(C#N)c(N2CCC[C@H](NC(=O)C(C)(C)C)C2)n1 2298174697 NWTCFXYUIFIYJF-AWEZNQCLSA-N 314.433 2.701 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)c1cccc(OCc2cccnc2)c1 58265028 OEPIJBQEFMIGRK-AWEZNQCLSA-N 309.369 2.892 30 40 DFEB C=CCNS(=O)(=O)c1cc(Cl)c(C)cc1OCCC 11566135 PTGFEOILUOBBCR-UHFFFAOYSA-N 303.811 2.902 30 40 DFEB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(C#N)cc2)cc1 2629003 MGMKDYAQDCYERN-UHFFFAOYSA-N 307.353 2.577 30 40 DFEB CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 5149521 PLFUJRUXAPRFKI-JYRVWZFOSA-N 322.363 2.703 30 40 DFEB COc1cc(C)cc(C(=O)N(C)Cc2ccc(C#N)cc2)c1O 65591031 DZIFNXCTFKZGBC-UHFFFAOYSA-N 310.353 2.853 30 40 DFEB CN(C)c1ccc([N+](=O)[O-])cc1C(=O)Nc1sccc1C#N 6548574 OOIZFPLJOBVWLJ-UHFFFAOYSA-N 316.342 2.846 30 40 DFEB C[N+]1(CC#Cc2ccc(C#CC[N+]3(C)CCCC3)cc2)CCCC1 67319154 BYBAETQMVHCNRJ-UHFFFAOYSA-N 322.496 2.870 30 40 DFEB CC(C)(C)N1C[C@H](C(=O)Nc2ccc(C#N)c(Cl)c2)CC1=O 8219189 MACQEFNAVFKFLT-LLVKDONJSA-N 319.792 2.797 30 40 DFEB CCOc1cc(/C=N/CCN2Cc3ccccc3C2=O)ccc1O 97958248 YBUCDONOKFUEPK-UDWIEESQSA-N 324.380 2.866 30 40 DFEB COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)c1cccc(CC#N)c1 89396569 FJKMLDOMUXOFKY-HZPDHXFCSA-N 314.385 2.604 30 40 DFEB C[C@@H](CC(=O)NCC1CCN(CC#N)CC1)C1CCCCC1 76042132 SARZTFXDGDSGBX-HNNXBMFYSA-N 305.466 2.945 30 40 DFEB N#Cc1ccc(Cn2cnc(-c3cccc([N+](=O)[O-])c3)n2)cc1 69379116 DMHSFBWUTBFFOB-UHFFFAOYSA-N 305.297 2.773 30 40 DFEB CC[C@H](CN1CCCC1)NC(=O)Nc1ccc(CC#N)cc1 75107848 NUZDVEROZKDLPE-OAHLLOKOSA-N 300.406 2.749 30 40 DFEB NC(=S)N/N=C(\c1ccccc1)c1cc(Cl)ccc1N 5772288 AQKPBQCYVYASJK-QGOAFFKASA-N 304.806 2.508 30 40 DFEB Cc1nn(-c2ccccc2)c(C)c1[P+](C)(N(C)C)N(C)C 5677837 QLINRCDRRIGATA-UHFFFAOYSA-N 305.386 2.715 30 40 DFEB N#Cc1cc(NC(=O)c2c[nH]c3ccccc3c2=O)ccc1F 76881093 AXFCZZNOYLQGPP-UHFFFAOYSA-N 307.284 2.791 30 40 DFEB Cc1cc(NC(=O)[C@@H](C)Sc2nc(C)cc(C)c2C#N)on1 14131391 CRBSUADGUQKTLZ-LLVKDONJSA-N 316.386 2.986 30 40 DFEB C=CCCC(=O)N1C[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)[C@H]2C1 97111751 ZAXMNBRKEWQEKA-IHRRRGAJSA-N 308.422 2.714 30 40 DFEB C#Cc1cccc(N(Cc2ccco2)C(=O)[C@H](C)n2cncn2)c1 171939664 AEKGBMUICZMHDE-AWEZNQCLSA-N 320.352 2.647 30 40 DFEB COc1ccc(Oc2c(N)cc(C#N)n2C[C@H]2CCCO2)cc1 225884520 WRGGMHHDPSBMAC-OAHLLOKOSA-N 313.357 2.922 30 40 DFEB CCn1cnnc1[C@H]1CCCN(c2nc(C)cc(C)c2C#N)C1 91627458 PZYQSAOYQRDFPF-AWEZNQCLSA-N 310.405 2.566 30 40 DFEB Cn1c(=O)cc(/C=N/c2ccc(C(=O)O)cc2)c2ccccc21 1700632 IBMFGLKOJVMGOQ-YBFXNURJSA-N 306.321 2.987 30 40 DFEB COCC(=O)Nc1ccc(OCc2ccc(F)cc2C#N)cc1 79097249 WIEZUQJVDLQRAT-UHFFFAOYSA-N 314.316 2.861 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nnc(C2CC2)s1 6578468 NGSKMJBPJKTGRH-SECBINFHSA-N 314.370 2.693 30 40 DFEB CC(C)NC(=O)[C@H](C#N)C(=O)c1cnc(-c2ccsc2)s1 102758169 PKZSCJUYTNMWPZ-SNVBAGLBSA-N 319.411 2.719 30 40 DFEB CC(=O)c1ccccc1C(=O)N(C)CCOc1cccc(C#N)c1 73557598 UTGSSJKZRSXSSQ-UHFFFAOYSA-N 322.364 2.912 30 40 DFEB Cc1cc(N2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)n1 89570229 OOJDNZURKMZMQY-RHSMWYFYSA-N 324.428 2.550 30 40 DFEB CCO[C@H](C)c1noc(CNc2ccc([N+](=O)[O-])cc2C#N)n1 76063726 DVFWNAWMGLDFEV-SECBINFHSA-N 317.305 2.559 30 40 DFEB C=CCNC(=O)c1snnc1-c1ccc(Br)cc1 225782136 ZTKZRBYDRRKELE-UHFFFAOYSA-N 324.203 2.883 30 40 DFEB N#CCCN(Cc1noc(-c2ccccc2)n1)C1CCOCC1 96421160 IJLIVDCCMJAVCO-UHFFFAOYSA-N 312.373 2.631 30 40 DFEB CC(C)n1cnc(S(=O)(=O)N(CC#N)C2CCCCCC2)c1 96484018 VYHBJUODOJQYNS-UHFFFAOYSA-N 324.450 2.701 30 40 DFEB N#Cc1cccnc1NCCNc1ccc(Br)cn1 96453622 NFZLSOCHMMFRQC-UHFFFAOYSA-N 318.178 2.635 30 40 DFEB ON=C1C(c2ccccc2)=Nc2ncnn2[C@H]1c1ccccc1 252444378 NRSRWEZPLLUHSW-INIZCTEOSA-N 303.325 2.832 30 40 DFEB C#CCOc1ccccc1CNC[C@H]1COc2ccccc2O1 25261874 OEMRXMWZSISQTB-INIZCTEOSA-N 309.365 2.628 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1ncc2ccccn12 26372541 XNENBSFICUEUGT-LRDDRELGSA-N 316.430 2.869 30 40 DFEB C=CCCO[C@@H](C)C(=O)NCCSCc1ccccc1C#N 58049369 ZVJUSGPRPNXRQP-AWEZNQCLSA-N 318.442 2.889 30 40 DFEB N#CCCN(Cc1ccco1)C(=O)CSc1ccccn1 44870370 SWANIXFOEIOQPZ-UHFFFAOYSA-N 301.371 2.709 30 40 DFEB N#Cc1ccc(N2CCCN(Cc3ccccc3F)CC2)nc1 58215169 WUIOHLDKCPPERM-UHFFFAOYSA-N 310.376 2.805 30 40 DFEB C[C@@H](c1cccnc1)N1CCN(Cc2ccc(F)cc2C#N)CC1 84661121 QDUUYYJRMCWIPX-HNNXBMFYSA-N 324.403 2.971 30 40 DFEB COC(=O)/C(=N/Nc1ccc(SC(F)F)cc1)C(C)=O 13306978 XKQPSKWEBAEZCJ-MHWRWJLKSA-N 302.302 2.531 30 40 DFEB COCCCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 13625110 WZLNDXLHQFKBSH-UHFFFAOYSA-N 307.419 2.559 30 40 DFEB C[C@H](NC(=O)NC[C@@]1(C)CCCC[C@@H]1O)c1ccc(C#N)cc1 89904750 HNVAXFYWDHGFMX-QANKJYHBSA-N 315.417 2.860 30 40 DFEB N#Cc1c(N2CCOCC2)nc(-c2ccco2)c2c1CCCC2 20827457 CQFOBSMSILCVAW-UHFFFAOYSA-N 309.369 2.929 30 40 DFEB aggregator CS(=O)(=O)N(Cc1ccccc1)c1ccc(CC#N)cc1 226106292 CBOLRCHFWSCMTF-UHFFFAOYSA-N 300.383 2.719 30 40 DFEB N#Cc1ccc(OCCOC(=O)c2ccncc2Cl)cc1 96444005 YHSHEHTXUUXVHX-UHFFFAOYSA-N 302.717 2.842 30 40 DFEB CC(C)/N=c1\ccccn1C(=O)[C@@H](C)Oc1ccccc1C#N 30113080 OSCOUYDCNDOFCD-SYLQMPFCSA-N 309.369 2.777 30 40 DFEB C#CCNC(=O)c1cccc(OCc2cn3cccc(C)c3n2)c1 26262018 NEDSSCYEQIRMFE-UHFFFAOYSA-N 319.364 2.585 30 40 DFEB Cc1cc([C@@H]2CCCN2CC(=O)Nc2ccccc2C#N)no1 13010461 LASMHYNEQNUKCV-INIZCTEOSA-N 310.357 2.630 30 40 DFEB CN(C)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1 13479014 INQPNHFKCIHJTC-CPNJWEJPSA-N 312.442 2.751 30 40 DFEB C=C(Br)CNC(=O)Nc1ccc2oc(=O)ccc2c1 49301106 BCRDLYJJLRFCDS-UHFFFAOYSA-N 323.146 2.823 30 40 DFEB Cc1ccc(CNC(=O)CSc2ncccc2C#N)cc1C 71326960 RQOZPCJMNUXNDK-UHFFFAOYSA-N 311.410 2.979 30 40 DFEB CCOC(=O)c1sc(NC(=O)c2cccc(C#N)c2)nc1C 8477288 QRGXRSAYHOYBFQ-UHFFFAOYSA-N 315.354 2.752 30 40 DFEB C(=N\c1ccc2c(c1)OCO2)\c1ccc(N2CCOCC2)o1 409009091 VTPJZQXJRGZYIT-YVLHZVERSA-N 300.314 2.596 30 40 DFEB C=CCNC(=O)[C@@H](C)Oc1nn(-c2ccccc2)cc1Cl 227152351 AFIALNZZMVFNMF-LLVKDONJSA-N 305.765 2.595 30 40 DFEB C[C@H]1CN(S(=O)(=O)CCCC#N)CC[C@@H]1c1ccccc1 96428475 KDRIKDRSNHRBRV-HOCLYGCPSA-N 306.431 2.746 30 40 DFEB N#Cc1ccc(OC2CN(C(=O)C3CCC(F)(F)CC3)C2)cc1 97378097 XQKOHJRLBZWULH-UHFFFAOYSA-N 320.339 2.973 30 40 DFEB C[C@H](NCc1ncnn1C(C)(C)C)c1ccc(C#N)cc1F 252482951 DRAUDACCPIUOMO-NSHDSACASA-N 301.369 2.895 30 40 DFEB N#Cc1ccccc1OS(=O)(=O)c1ccc(F)c(F)c1F 16093744 OEBBCEXANAOKPZ-UHFFFAOYSA-N 313.256 2.743 30 40 DFEB C#CCNc1nc(CC(C)C)nc2c1nnn2Cc1ccccc1 4985524 QHODKJQMFOBQQP-UHFFFAOYSA-N 320.400 2.513 30 40 DFEB CCOc1ccc(/C=C/C(=O)N[C@H](C)CC#N)cc1OCC 58137167 YGOSRWQNFPPBJV-BUUCAEBMSA-N 302.374 2.916 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100583972 CVRLXNUIZCVEBS-DAYGRLMNSA-N 312.474 2.857 30 40 DFEB Cc1ccc([C@@H]2O[C@@]3(C)OC(=N)[C@](C#N)([C@H]3C)C2(C#N)C#N)cc1 102720407 RDDORIYLESTKBE-GKEYINFOSA-N 320.352 2.970 30 40 DFEB C=CCNC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 48538521 PYKWKBYQTFDQGA-RYUDHWBXSA-N 307.369 2.747 30 40 DFEB COc1cccc(N/C(=N\C(C)=O)Nc2nc(C)cc(C)n2)c1 5127395 QCOIMSKKBFAKLX-UHFFFAOYSA-N 313.361 2.529 30 40 DFEB N#Cc1ccc(OC[C@H](O)CN2CCC[C@H]3CCCC[C@@H]32)cc1 8132630 VMRNUWXISBAWNP-LMMKCTJWSA-N 314.429 2.953 30 40 DFEB COc1ccc(F)cc1CSCC(=O)N[C@@](C)(C#N)C1CC1 71862869 BWKXWPCXGVNHQM-INIZCTEOSA-N 322.405 2.876 30 40 DFEB Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N 8706564 SZFJUJDPAFVDAT-UHFFFAOYSA-N 306.354 2.937 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@H]3CC[C@]21C 2285 GYRPICHNIDQFOD-HMGBVJPOSA-N 314.425 2.607 30 40 DFEB biogenic O=C(CN/N=C/c1ccco1)Nc1ccc(Br)cc1 5945202 LLDRZTCVDDXSLK-OVCLIPMQSA-N 322.162 2.604 30 40 DFEB N#CC1(NC(=O)CN2CCC[C@H](C(F)(F)F)C2)CCCCC1 32832177 YBJDWHWXBMOSJJ-LBPRGKRZSA-N 317.355 2.603 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C(C)=O)cc1 3449587 SINBVDDRDBWZFE-UHFFFAOYSA-N 324.336 2.787 30 40 DFEB CCNC(=S)N/N=C/c1cccn1-c1cccc(C)c1C 107687395 AEJFHAKZMIFYTD-WOJGMQOQSA-N 300.431 2.912 30 40 DFEB CCC(CC)/C(O)=N/S(=O)(=O)c1cccc(C(=O)OC)c1 58189258 COBFSRJTIAHJLG-UHFFFAOYSA-N 313.375 2.555 30 40 DFEB N#Cc1c(Cl)nsc1N1CCN(Cc2ccco2)CC1 44944598 JABGGPQXYFXGEP-UHFFFAOYSA-N 308.794 2.583 30 40 DFEB C#CCNC(=O)c1cc(Br)c(Br)s1 36620272 KFTJJUSUQMFFQZ-UHFFFAOYSA-N 323.009 2.636 30 40 DFEB Cc1nnc(NCc2ccccc2Cn2cccn2)c(C#N)c1C 29431554 BFVYMRLUQJFDAJ-UHFFFAOYSA-N 318.384 2.822 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2cccn2-c2ccc(O)cc2)nc1 4107952 CWVBWYGBTIUSAR-WOJGMQOQSA-N 323.312 2.932 30 40 DFEB C#CCOc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OC 4815217 KOXUHJRFJXSSJD-XDHOZWIPSA-N 324.336 2.851 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)[C@@H](C)c1ccc(F)cc1F 95404939 OVGUPUWFFLXVPA-VIFPVBQESA-N 320.361 2.611 30 40 DFEB C[C@H](N/C(N)=N/CCCOCC(F)(F)F)c1ccccc1 72272466 VRRIZBMWNZHAIR-NSHDSACASA-N 303.328 2.621 30 40 DFEB N#CCCn1ncc2c(NCCc3cccc(F)c3)ncnc21 97199907 JJUCYWZNCZTCCD-UHFFFAOYSA-N 310.336 2.534 30 40 DFEB C=CCOc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1 222785571 RGVLVAIFFXQUOK-UHFFFAOYSA-N 308.359 2.657 30 40 DFEB N#CCSCCCN1CCN([C@H](C#N)c2ccccc2)CC1 88523952 PETAMFZZZVCXAU-QGZVFWFLSA-N 314.458 2.516 30 40 DFEB N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1 5313100 PTAJZEVISVCOOD-XSFVSMFZSA-N 306.285 2.811 30 40 DFEB N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 5335753 XMKTZFXFWKZKLU-FNORWQNLSA-N 304.305 2.785 30 40 DFEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1cc2cc(F)ccc2o1 102317524 QLNNVKFHWCXZOB-LBPRGKRZSA-N 323.283 2.928 30 40 DFEB COC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1C 5034806 HYMWZTGDYOMOLT-CAOOACKPSA-N 315.329 2.562 30 40 DFEB Cc1ccc([N+](=O)[O-])cc1C(=O)N(CCC#N)CC(F)(F)F 84177519 NWRXQPNEOMNCCE-UHFFFAOYSA-N 315.251 2.821 30 40 DFEB CC(C)n1ncc2c(=O)[nH]c(/C=C/c3cc(C#N)cs3)nc21 95442900 YZORAZBTQLGYPS-ONEGZZNKSA-N 311.370 2.804 30 40 DFEB CC(C)(C)[C@H](C#N)NC(=O)c1cnn(-c2ccc(F)cc2F)c1 95441318 XUCMFGIFGROLQX-AWEZNQCLSA-N 318.327 2.819 30 40 DFEB Cc1c(S(=O)(=O)N[C@@]2(C#N)CC2(C)C)oc2ccc(F)cc12 578408306 VAVFUKRFSDGCLQ-OAHLLOKOSA-N 322.361 2.851 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1c(C)noc1C)C2 96214740 CLFFQBMIZAAGCQ-KRWDZBQOSA-N 303.406 2.548 30 40 DFEB Cc1ccc2ncn(CCOc3ccc(C#N)cc3)c(=O)c2c1 40538823 NQWYXKRLEHOWGN-UHFFFAOYSA-N 305.337 2.656 30 40 DFEB CCc1nnc(NC2CCC3(CC2)OCCO3)c(C#N)c1CC 96466547 NAMWURIWDCHGIP-UHFFFAOYSA-N 316.405 2.571 30 40 DFEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCO)cc1 5446204 OTYAYNPSAIVNGT-SFQUDFHCSA-N 315.329 2.802 30 40 DFEB Cc1ccc(-n2nnnc2Sc2ccc(C#N)cn2)cc1C 40024853 OIQWDSJJBFLFAI-UHFFFAOYSA-N 308.370 2.697 30 40 DFEB COc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)cc1 100005539 HLMBGABCYDFMSR-KNTRCKAVSA-N 308.341 2.886 30 40 DFEB COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1OC 31867290 SVEZBECVWLMTGK-JLHYYAGUSA-N 309.321 2.922 30 40 DFEB CCc1ccc(NC(=O)[C@@H](C#N)C(=O)CC[C@H]2CCCO2)cc1 103504600 PCMKXNVCONVATC-CVEARBPZSA-N 314.385 2.856 30 40 DFEB C#Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 3148761 KDXCAQAUKPZZDW-UHFFFAOYSA-N 311.253 2.737 30 40 DFEB CCOCCO[C@@H](C)/C(O)=N/c1nc(-c2ccc(C)s2)n[nH]1 57549909 PYWWSJRMZSIGOG-JTQLQIEISA-N 324.406 2.871 30 40 DFEB Cn1c(CNC(=O)c2ccc(N=[N+]=[N-])nc2)nc2ccccc21 108513322 YQFRJZRKSIETCX-UHFFFAOYSA-N 307.317 2.840 30 40 DFEB Cc1ccc(S(=O)(=O)N(C)C[C@@H](C)C#N)cc1C(F)(F)F 58217724 CBLAOLUIIJIBCL-VIFPVBQESA-N 320.336 2.794 30 40 DFEB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)c1ccc(C#N)cn1 44908360 UOOMMYTZDCZQNS-GFCCVEGCSA-N 315.398 2.554 30 40 DFEB CCC(CC)N(CC(=O)N(CCC#N)CCC#N)CC(C)C 72313266 JEZINCDKWKMGSP-UHFFFAOYSA-N 306.454 2.789 30 40 DFEB C[C@H]1[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 102713805 WKUYPBGUPZBBBB-VSCHMZEVSA-N 324.315 2.800 30 40 DFEB C[C@@H](OC(=O)Cc1ccsc1)C(=O)Nc1ccccc1C#N 3472671 XJIZFRMPIZXLBF-LLVKDONJSA-N 314.366 2.733 30 40 DFEB C=CCNC(=O)Cc1ccc(OCc2c(C)noc2C)cc1 15508696 APEWPSQSSYWNDR-UHFFFAOYSA-N 300.358 2.715 30 40 DFEB N#CCCN(C[C@H]1CCOC1)Cn1ccc(-c2ccccc2)n1 71890228 LCFQTSXMPYHSSR-MRXNPFEDSA-N 310.401 2.760 30 40 DFEB N#Cc1cccc(S[C@H]2CCN(CC(F)(F)F)C2=O)c1 95965517 DKFHDGVNJOZHIB-NSHDSACASA-N 300.305 2.814 30 40 DFEB C/N=C(/NCCCCc1nc(C)cs1)NCc1ccccn1 75583260 VFSGGZCMJXTKQU-UHFFFAOYSA-N 317.462 2.534 30 40 DFEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O 35188657 HOEJKBKJGVCTRJ-FRKPEAEDSA-N 312.285 2.529 30 40 DFEB Cc1cc(C(=O)N(CCC#N)Cc2ccco2)c2c(C)noc2n1 79333492 VTOBGWMLIDHXBC-UHFFFAOYSA-N 324.340 2.989 30 40 DFEB Cn1cnnc1-c1cccc(NC(=O)c2ccc(C#N)cc2)c1 31806736 IREMOCPCNDBRJS-UHFFFAOYSA-N 303.325 2.606 30 40 DFEB COC[C@@](C)(C#N)NC(=O)c1ccc(C2SCCS2)cc1 84640319 QNLNQUZIDXJORG-OAHLLOKOSA-N 322.455 2.824 30 40 DFEB C[C@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)n1ccnc1 47918509 ZSQGPTCLKGGTJS-OAHLLOKOSA-N 316.364 2.878 30 40 DFEB N#Cc1ccc(OC[C@H](O)CSc2ccc(O)cc2)cc1 58304640 NYCVOUUZYXERSX-AWEZNQCLSA-N 301.367 2.796 30 40 DFEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCOCC3)CCC[C@@H]2C1 24717440 LDCPMWHTGYIJTK-ACJLOTCBSA-N 305.418 2.879 30 40 DFEB O=c1[nH]ncc(N/N=C\c2c(O)ccc3ccccc23)c1Cl 5009453 BGHGMAJEIDNVDE-IDUWFGFVSA-N 314.732 2.728 30 40 DFEB COCCn1c(SCC#N)nnc1-c1ccc(Cl)cc1 5017126 PTDYHSARPHFTQY-UHFFFAOYSA-N 308.794 2.861 30 40 DFEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCc2ccccc2C1 14199062 XRDUVGBXCAXFML-CQSZACIVSA-N 306.365 2.910 30 40 DFEB C#CCN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O 4514268 RHTFIBJUMBFTMU-XNTDXEJSSA-N 321.361 2.834 30 40 DFEB N#CCSc1nc2ccccc2c(=O)n1Nc1ccccc1 7783527 VARDGDDMFRZDRC-UHFFFAOYSA-N 308.366 2.887 30 40 DFEB C[C@]1(CNS(=O)(=O)CCCCC#N)CCCc2ccccc21 96490694 IWWFRMPNRQJINJ-QGZVFWFLSA-N 320.458 2.894 30 40 DFEB CC(C)N(Cc1cccnc1)C(=O)CNc1ccc(C#N)cc1 69445358 WKDMOQRVHNCDCN-UHFFFAOYSA-N 308.385 2.802 30 40 DFEB CC1=NOC(=O)/C1=C\c1ccc(Br)c([N+](=O)[O-])c1 96193620 ZAABCKODBFQFCF-YWEYNIOJSA-N 311.091 2.673 30 40 DFEB C[C@@H](CC#N)N(C)C(=O)CCNC(=O)c1ccc2ccccc2c1 96445271 IWZNTSUIIWAABV-AWEZNQCLSA-N 323.396 2.720 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@]21C 256467859 WQNPFNJXCLHFCU-SMOSDQRPSA-N 310.393 2.736 30 40 DFEB COc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1OC 6411644 AHRWGLYIEPGSTD-VQHVLOKHSA-N 312.321 2.666 30 40 DFEB N#Cc1cccc(CN[C@@H](CN2CCOCC2)c2ccccc2)c1 22817953 BNDQKNGRBJMFHW-FQEVSTJZSA-N 321.424 2.721 30 40 DFEB N#CCNC(=O)CNc1ccc(Oc2ccccc2C#N)c(F)c1 79020578 XHVUQIWULXULGG-UHFFFAOYSA-N 324.315 2.541 30 40 DFEB O=C1C=C([C@H](O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21 1689037 CRQBVGCQCVBNIZ-MRXNPFEDSA-N 309.277 2.634 30 40 DFEB COCCCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N 4263769 WWDCOWQKXGCDPB-UHFFFAOYSA-N 302.290 2.570 30 40 DFEB C=CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)C(C)(C)C)cc1 12591032 MUYVQQBDSMOBFZ-GFCCVEGCSA-N 303.406 2.774 30 40 DFEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(OC(C)C)cc2)C(=O)O1 44013269 IQCGZCHTXXVORT-NADMHLTPSA-N 314.337 2.702 30 40 DFEB CCOc1ccccc1Oc1ccc(CN/C(=N\C)NC)cn1 58185204 RNLPQNOHKYRKAN-UHFFFAOYSA-N 314.389 2.567 30 40 DFEB CCOC(=O)c1sc2ncnc(N(C)C[C@H](C)C#N)c2c1C 45802364 MVJBMAKREQREPU-SECBINFHSA-N 318.402 2.772 30 40 DFEB C=CCOc1ccc(CN[C@@H]2CCc3ncnn3C2)cc1Cl 69491591 QZMWFQLSRQHPTM-CYBMUJFWSA-N 318.808 2.601 30 40 DFEB N#Cc1cccc(C(=O)NCC2CCN(Cc3ccco3)CC2)c1 38583790 DXAQELNLAGOHOF-UHFFFAOYSA-N 323.396 2.793 30 40 DFEB CC[C@@H](C)c1ccc(S(=O)(=O)Nc2c(C#N)cnn2C)cc1 195573236 YPJQSZKTPHJURJ-LLVKDONJSA-N 318.402 2.606 30 40 DFEB CCN(C[C@H](C)C(=O)OC)c1nc(C(F)(F)F)ccc1C#N 96473856 ITONOOYFLVMNCX-VIFPVBQESA-N 315.295 2.607 30 40 DFEB N#Cc1ccc(CNc2ccccc2CN2CCNC2=O)cc1 97051479 WQYLUJKGEDIXCJ-UHFFFAOYSA-N 306.369 2.696 30 40 DFEB COc1cccc([C@@H]2CC(=O)C=C(NCCCN(C)C)C2)c1 100151361 HCAJVWAJRMSAJN-HNNXBMFYSA-N 302.418 2.567 30 40 DFEB O=S(=O)(N/N=C1/CCCc2ccccc21)c1ccccc1 30831065 ABLGFNYYYZXEBT-MSUUIHNZSA-N 300.383 2.706 30 40 DFEB N#Cc1ccc(OCC(=O)N(Cc2ccccn2)C2CC2)cc1 12597775 WIOZMIBFOMSTKZ-UHFFFAOYSA-N 307.353 2.523 30 40 DFEB COc1ccccc1[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 16083803 OCDYVWKECCORBR-LBPRGKRZSA-N 316.382 2.606 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)c1cc(Cl)ccn1 32768335 LUPVPLOKRIIOTI-UHFFFAOYSA-N 315.760 2.903 30 40 DFEB C[C@H](Nc1cccc2c1OCCO2)C(=O)Nc1cccc(C#N)c1 55156682 RVWAJGHVKWOQCM-LBPRGKRZSA-N 323.352 2.769 30 40 DFEB Cc1cc(NC(=O)Cc2c[nH]c3ccccc23)n(CCC#N)n1 58192525 CQNJHRLXMNDIKN-UHFFFAOYSA-N 307.357 2.768 30 40 DFEB CCc1ncc(C(=O)NCCNc2cccc(F)c2C#N)s1 65107871 UEKFJJLDBVOWLI-UHFFFAOYSA-N 318.377 2.558 30 40 DFEB CN/C(=N/Cc1cccc(OC)c1OC1CCCC1)NC1CC1 73840345 HJEJANVINLHPTL-UHFFFAOYSA-N 317.433 2.844 30 40 DFEB COc1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)c(OC)c1OC 95095953 CCUNHRNQFJPZPO-SDBXPKJASA-N 322.279 2.731 30 40 DFEB O=C1/C(=N\c2ccc3c(c2)OCCO3)c2cccc3c2N1CCC3 101368485 HZLMKBGRMSEFBV-JZJYNLBNSA-N 320.348 2.871 30 40 DFEB Cc1cccc(N2CCN(CCCSCC#N)[C@@H](C)C2)n1 107147147 PNHXYBTWFMLICC-HNNXBMFYSA-N 304.463 2.547 30 40 DFEB C[C@H](C(=O)NC1CCC(Oc2ncccc2C#N)CC1)C1CC1 527091688 XQCFAMFRXRSTKV-JQRITLKVSA-N 313.401 2.806 30 40 DFEB C=CCN(Cc1cc(=O)n2c(C)csc2n1)C1CCCC1 77206176 XTJVWGSKDWVAJH-UHFFFAOYSA-N 303.431 2.995 30 40 DFEB C(=N/n1cnnc1)\c1nc2ccccc2n1Cc1ccccc1 9373595 VIGDMSVMEHKEMQ-KEBDBYFISA-N 302.341 2.558 30 40 DFEB C[C@H](Nc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C#N)c1 6509287 GITZFPDIIRRVPS-NSHDSACASA-N 309.325 2.726 30 40 DFEB C#CCOc1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1OC 5879794 IERXRLINKXIYJE-YBFXNURJSA-N 321.336 2.627 30 40 DFEB COc1cccc([C@@H](C#N)NC(=O)[C@@H]2CC=CCC2)c1OC 71847780 RDMYCUMEWMVJPA-TZMCWYRMSA-N 300.358 2.741 30 40 DFEB CC/N=C(/NCCC(F)(F)F)NC[C@H](C)c1c(C)noc1C 195545957 IVSJZDZDFXIUBR-VIFPVBQESA-N 320.359 2.902 30 40 DFEB C[C@@H](Cc1ccc(C(F)(F)F)cc1)/C(O)=N/S(C)(=O)=O 96416146 DFFRNOMAPMVNLZ-QMMMGPOBSA-N 309.309 2.800 30 40 DFEB CC(C)(C)OC(=O)NC[C@H]1CCCN(c2ccc(C#N)nc2)C1 91461199 CTPJKNBHBGSGAE-CYBMUJFWSA-N 316.405 2.694 30 40 DFEB CN(Cc1ccccc1)c1nn(-c2ccccc2F)nc1C#N 256049219 YXYSPPUBUNEWPX-UHFFFAOYSA-N 307.332 2.914 30 40 DFEB Cc1ccc(NC(=O)CSCC#N)c(OC[C@@H]2CCCO2)c1 56303497 OUUWRLLISFWXNX-ZDUSSCGKSA-N 320.414 2.748 30 40 DFEB Cc1cnn(CC2CN(c3nc(C)c(Cl)c(C)c3C#N)C2)c1 1889084137 IKXKZEJBHDYXAS-UHFFFAOYSA-N 315.808 2.865 30 40 DFEB C[C@H]1CCCCN1[C@H](C)CNC(=O)Nc1ccc(C#N)cc1 106073703 OWVLSYWOKFDDNO-UONOGXRCSA-N 300.406 2.943 30 40 DFEB COC(=O)C1(NC(=O)/C=C/c2ccccc2C#N)CCCCC1 25175972 CWERXEXTMPRPIX-MDZDMXLPSA-N 312.369 2.564 30 40 DFEB CN(Cc1ccc(C#N)cc1)C(=O)Nc1ccncc1[N+](=O)[O-] 97080976 YSEFMPHVADRPPN-UHFFFAOYSA-N 311.301 2.525 30 40 DFEB COC(=O)c1sc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc1C 4422497 ILBAZZIATFVTLA-VGOFMYFVSA-N 320.330 2.592 30 40 DFEB C#CCOc1ccc(NC(=O)N(C)[C@@H]2CCN(C)[C@H](C)C2)cc1 96434748 IKTLSZDSUUJPLZ-GDBMZVCRSA-N 315.417 2.645 30 40 DFEB C#CCN(Cc1ccc(F)cc1)Cc1nc(-c2ccccn2)no1 68522417 PDLKTQPAVCCZEC-UHFFFAOYSA-N 322.343 2.906 30 40 DFEB Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N 17173017 IIVYPXDZSMMASQ-UDWIEESQSA-N 319.368 2.660 30 40 DFEB C=CCCO[C@H](C)C(=O)N1CCCC[C@@H]1Cn1cc(C)cn1 71866081 SZPCFNQVLCUUHQ-HZPDHXFCSA-N 305.422 2.554 30 40 DFEB CC(=O)c1ccc(C#N)cc1NCCCN1CCCCCC1=O 95469176 HEXJDJXZRXDOGZ-UHFFFAOYSA-N 313.401 2.965 30 40 DFEB Cc1nnc(NCc2ccc(OCC3CC3)nc2)c(C#N)c1C 75126318 MQSLSCZZILRDDY-UHFFFAOYSA-N 309.373 2.761 30 40 DFEB CC[C@@]1(c2ccccc2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 89948078 WEFXGNLEJPOLGX-IBGZPJMESA-N 319.364 2.916 30 40 DFEB N#Cc1ccc(N2CCN(C[C@H]3CCCO3)CC2)cc1Cl 96453185 FXUUEVBNYQIQIA-OAHLLOKOSA-N 305.809 2.513 30 40 DFEB COc1ccccc1/C(N)=N/OCc1noc(-c2ccccc2)n1 69771038 FZVZEEIMIJMLNL-UHFFFAOYSA-N 324.340 2.582 30 40 DFEB CCC/N=C(\NCCc1nccn1C(F)F)NCCC(C)C 72487135 RLQXWOISBAZVEY-UHFFFAOYSA-N 315.412 2.812 30 40 DFEB C#CCN1C(=O)S/C(=C\c2cccn2-c2ccc(O)cc2)C1=O 16136145 JHXCISYMLXVQLR-PTNGSMBKSA-N 324.361 2.852 30 40 DFEB C/C(=N\O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1O 5929784 TYUQGNFYJYYZLL-LFIBNONCSA-N 321.354 2.667 30 40 DFEB COc1ccc(NC(=O)CO/N=C/c2cccs2)cc1OC 3284903 UHNHHGMAVUJVCR-CXUHLZMHSA-N 320.370 2.755 30 40 DFEB Cc1c(/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C 127063 LQWYTLPIDWQFIQ-XDHOZWIPSA-N 307.353 2.941 30 40 DFEB N#Cc1ccc(CNC(=O)CCCOCC(F)(F)F)cc1 40555289 YTVFUTDMZMVVNV-UHFFFAOYSA-N 300.280 2.534 30 40 DFEB N#CCCn1c(CNC(=O)c2ccccc2)nc2ccccc21 12547179 HPRQHVMKFISRNS-UHFFFAOYSA-N 304.353 2.880 30 40 DFEB Cc1ccc2nc(-c3ccccc3)c(Cn3cnc(C#N)n3)n2c1 12549781 SJQNSUQZFSBKJJ-UHFFFAOYSA-N 314.352 2.821 30 40 DFEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 34997173 SJTDMAKACIKYNR-KPKJPENVSA-N 301.367 2.954 30 40 DFEB CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2csnn2)c1C 44024587 MOKHYCYMNBVQGZ-AATRIKPKSA-N 305.359 2.556 30 40 DFEB N#Cc1cnn(-c2ncnc3scc(-c4ccccc4)c23)c1N 36646079 PDPASSLEZFXVKW-UHFFFAOYSA-N 318.365 2.998 30 40 DFEB Cc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)o1 5127941 DOLIGNHMQPDILZ-RQZCQDPDSA-N 306.329 2.864 30 40 DFEB CSCc1nc2ccccc2n1CC(=O)N(C)C[C@H](C)C#N 65568628 PNOYEIKOEARQCC-GFCCVEGCSA-N 316.430 2.517 30 40 DFEB O=[N+]([O-])c1cccc(/C=N\NC(=S)Nc2ccccc2)c1O 409068449 SRFKQYCVVFRNLH-DHDCSXOGSA-N 316.342 2.621 30 40 DFEB Cc1ccn(Cc2nc3ccccc3n2C(F)F)c(=O)c1C#N 97148280 HMTIKIOMKBLDLB-UHFFFAOYSA-N 314.295 2.822 30 40 DFEB CN(C)c1ncnc2cc(C(=O)Nc3cccc(C#N)c3)ccc12 72304038 GEUFWLYLKQUIRD-UHFFFAOYSA-N 317.352 2.820 30 40 DFEB CC(C)(C)c1nc(C#N)c(S(=O)(=O)c2ccc(F)cc2)o1 80344604 AUUQCLYARWEQHZ-UHFFFAOYSA-N 308.334 2.816 30 40 DFEB O=C(NCC#CCN1CCCCCC1)c1ccc(F)c(F)c1 75164813 WAIMKMKEVVJINV-UHFFFAOYSA-N 306.356 2.574 30 40 DFEB CCCOC(C)(C)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225838057 XOKJPZPSQJMYIH-UHFFFAOYSA-N 304.346 2.627 30 40 DFEB C[C@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccccc1Cl 97379000 BCNPYUUZFZSBRP-KRWDZBQOSA-N 314.772 2.849 30 40 DFEB CC/N=C(/NCc1c(C)noc1C)NCC(C1CC1)C1CC1 95406719 QVMOYBALGVXRTJ-UHFFFAOYSA-N 304.438 2.783 30 40 DFEB CNC(=O)c1ccc(CN(C)c2ccc(C#N)c(Cl)c2)o1 95394819 DKSVYYNPCSSXSJ-UHFFFAOYSA-N 303.749 2.801 30 40 DFEB Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C[C@H](C#N)CCC#N 75605463 YLHRFYKKXHLFTC-STQMWFEESA-N 305.813 2.962 30 40 DFEB C/C(=N/O)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 16943188 MRCWNYYSRXPLTO-GDNBJRDFSA-N 320.326 2.626 30 40 DFEB CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccc(C)cc1C 5243216 YRGNQZAAQJWYSJ-YGROJOGNSA-N 318.398 2.816 30 40 DFEB C#CCOc1cccc(COC(=O)c2ccnc(C3CC3)n2)c1 77943690 FESJIXDKKWKLNS-UHFFFAOYSA-N 308.337 2.723 30 40 DFEB N#CCC[C@@H](C#N)CN1c2cccc3cccc(c23)S1(=O)=O 24085543 YRSZAGRYYJKKHW-LBPRGKRZSA-N 311.366 2.792 30 40 DFEB COc1ccc(N2CCN(Cc3ccccc3C#N)CC2)cc1 58166899 QZEGKUSMMOUPBL-UHFFFAOYSA-N 307.397 2.889 30 40 DFEB COc1ccc(Br)cc1/C=N/Nc1ocnc1C#N 26533176 HYJPXYULSZIHND-OMCISZLKSA-N 321.134 2.763 30 40 DFEB N#Cc1ccc(N2C(=O)C[C@@H](Sc3cccc(N)c3)C2=O)cc1 113561196 XJBWLTAYLAXWMC-OAHLLOKOSA-N 323.377 2.565 30 40 DFEB CCCCN1C(=O)C(C#N)=NN(c2ccc(C)cc2)[C@H]1OCC 3772047 JLOKQJQFZDQNEZ-KRWDZBQOSA-N 314.389 2.643 30 40 DFEB Oc1nncc(N/N=C/c2ccc(F)cc2)c1Br 31858775 RWYALMYFNGOISG-LHHJGKSTSA-N 311.114 2.530 30 40 DFEB N#Cc1c(SCC(=O)O)ccc2c1C(=O)c1ccccc1C2=O 3845265 GQTKHLVKIYKHHG-UHFFFAOYSA-N 323.329 2.510 30 40 DFEB biogenic COc1cc(C(=O)O[C@H]2CCCC[C@@H]2C#N)cc(OC)c1OC 78612055 MRSQRTKPPVLUBC-YPMHNXCESA-N 319.357 2.952 30 40 DFEB Nc1nnnn1N=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 16385237 QYDBWRRSSHMUFD-UHFFFAOYSA-N 323.143 2.704 30 40 DFEB N#Cc1ccc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)cc1 32912067 RNZASARJAIRQBY-LJQANCHMSA-N 319.408 2.953 30 40 DFEB CSc1nc(NCCN(C)C)c(C#N)c(-c2ccccc2)n1 33325304 JBFRTZYXCBOANB-UHFFFAOYSA-N 313.430 2.711 30 40 DFEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2[nH]nc(O)c21 12348552 BZKIFHKFWVRJFB-ZDUSSCGKSA-N 311.341 2.688 30 40 DFEB C=CCNC(=O)NCc1ccc(CN2CCC[C@@H](C)C2)cc1 47605755 IXLBLVWOWBQOSM-OAHLLOKOSA-N 301.434 2.904 30 40 DFEB C=CCn1nnc(NC(=O)C(c2ccccc2)c2ccccc2)n1 10010774 QDXWFGADGOYQNH-UHFFFAOYSA-N 319.368 2.630 30 40 DFEB O=C1C(=CNc2ccc(-n3cncn3)cc2)C(=O)c2ccccc21 2549832 PVRCABSUECLMPB-UHFFFAOYSA-N 316.320 2.642 30 40 DFEB C#Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c1 12918097 BFWPCHIZRIALCA-OAHLLOKOSA-N 322.364 2.752 30 40 DFEB C=CC1CCN(c2cc(C(C)=O)ccc2S(C)(=O)=O)CC1 96007378 BODSAWLMSGAPAP-UHFFFAOYSA-N 307.415 2.695 30 40 DFEB CC1(C)CC(=O)C/C(=N\NC(=S)NCCc2ccccc2)C1 5786439 GLPKQFWKEKZSQA-XMHGGMMESA-N 317.458 2.828 30 40 DFEB COc1ccc(C#N)cc1CN1CCC[C@H](Cc2nccn2C)C1 90003617 URZHCTXPPMWFHG-MRXNPFEDSA-N 324.428 2.755 30 40 DFEB CC(C)(C#N)CCN1CCN(c2ccccc2[N+](=O)[O-])CC1 95401398 XPILKZBQHNLTIV-UHFFFAOYSA-N 302.378 2.657 30 40 DFEB C=C(C)CN1CCN(c2ncnc3sc4c(c23)CCC4)CC1 31810621 XZVAEAGPPYCYTC-UHFFFAOYSA-N 314.458 2.878 30 40 DFEB CCOC(=O)C1CCC(O)(CSc2cc(C#N)ccn2)CC1 191717700 AMTABZXGNNKFTM-UHFFFAOYSA-N 320.414 2.530 30 40 DFEB Cc1nnc(N2C[C@H](C)O[C@@H](c3ccsc3)C2)c(C#N)c1C 195539218 XXAUJLFZBYDVLU-ZUZCIYMTSA-N 314.414 2.993 30 40 DFEB N#Cc1cccc(C#N)c1N1CC[C@H](c2nc(C3CC3)no2)C1 583617635 UGYFDTYCBHZOFD-AWEZNQCLSA-N 305.341 2.684 30 40 DFEB Cc1cc(C(=O)N(CCC#N)[C@H](C)C2CC2)ccc1-n1cncn1 95401867 PTKNSTNWCKILHG-CQSZACIVSA-N 323.400 2.730 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCCN2Cc2cccc(C#N)c2)n1 69596016 KFQKQJQAHRDFEJ-GOSISDBHSA-N 309.417 2.821 30 40 DFEB N#Cc1cccnc1Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 78389037 SUKAHKUNOZEAJC-HNNXBMFYSA-N 308.341 2.814 30 40 DFEB CN(C)/C(N)=N/C(N)=N/c1cc2ccccc2c2ccccc12 6426044 MSUGPBMWXGOSMM-UHFFFAOYSA-N 305.385 2.816 30 40 DFEB O=C(O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1Cl 565896 SHLMHTDBSPTFHH-NGYBGAFCSA-N 316.704 2.772 30 40 DFEB CC[C@@]1(C)Cc2c(sc(NC(=O)CCC(=O)O)c2C#N)CO1 530479 FLHAQYLDRODBIJ-HNNXBMFYSA-N 322.386 2.664 30 40 DFEB Cc1cccc(C(NCC(=O)NCC#N)c2cccc(C)c2)c1 84494316 NUTMSSVIXNEKHG-UHFFFAOYSA-N 307.397 2.622 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)[C@@H]2F 4722543 JKRMUSMTFMBPFM-HPLVRFQDSA-N 322.420 2.798 30 40 DFEB in-vitro C=CCSc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 6739760 ACADUMIPSDNTCR-UHFFFAOYSA-N 322.371 2.977 30 40 DFEB CC1=NNC(=O)[C@@H]1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N 104815768 NYONHGJTTBHWMA-STQMWFEESA-N 321.167 2.862 30 40 DFEB Cc1cc(C)n(-c2ccc(S(=O)(=O)/N=C(\O)C(C)C)cc2)n1 48459673 ISXJRAGSTLZZEI-UHFFFAOYSA-N 321.402 2.790 30 40 DFEB CC1(C)CC(=O)C2=C(C1)O[C@]1(N3CCOCC3)CCC[C@H]2C1 24717443 LDCPMWHTGYIJTK-SCLBCKFNSA-N 305.418 2.879 30 40 DFEB CCOc1ccc(-c2noc(CN(C)C[C@H](C)C#N)n2)cc1 71824924 NTPLVQVWIDKZRV-GFCCVEGCSA-N 300.362 2.727 30 40 DFEB Cc1cccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1 7605574 HXHLXHKECBCMHC-AWEZNQCLSA-N 314.385 2.883 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc2ccccc2o1 7979013 FAWHFYAZKOXRET-QGZVFWFLSA-N 314.341 2.644 30 40 DFEB COc1ccccc1OCC#CCNC(=O)CCc1ccccc1 90610382 HGZKAHNUODHROD-UHFFFAOYSA-N 323.392 2.826 30 40 DFEB CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(O)cc1 13964115 UKMGZQURHAAVTO-WUKNDPDISA-N 318.398 2.793 30 40 DFEB N#Cc1ccccc1COC(=O)c1cc(=O)[nH]c2ccccc12 16046624 SIGGVPXBBFFTBU-UHFFFAOYSA-N 304.305 2.757 30 40 DFEB CS(=O)(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 5515273 OZLDECRRJOYPPA-JQIJEIRASA-N 324.789 2.938 30 40 DFEB Cc1nc(SCC(=O)N[C@](C)(C#N)C(C)C)nc(C)c1C 7252891 JPICJOMUQHXADG-OAHLLOKOSA-N 306.435 2.548 30 40 DFEB CCCCCOc1ccc(/C=N/NC2=NC(=O)CS2)cc1 3073055 LXYHEIQLXGJXFS-MHWRWJLKSA-N 305.403 2.809 30 40 DFEB Cn1/c(=N\C(=O)c2ccc(C#N)cc2)sc2cc(F)ccc21 97549922 QLVDZDDOHHLCNK-KNTRCKAVSA-N 311.341 2.992 30 40 DFEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccccc1N1CCCCC1 29155319 ZLJPOYYDNNYJKB-MRXNPFEDSA-N 315.461 2.799 30 40 DFEB COc1cccc(/C=C/C(=O)c2c(C)nn(C)c2C)c1OC 64926300 NNPHFPPIGCCIRY-MDZDMXLPSA-N 300.358 2.950 30 40 DFEB Cc1cccnc1-n1c(SCC#N)nc2ccccc2c1=O 5922117 LXSLUAVCVNHJLS-UHFFFAOYSA-N 308.366 2.705 30 40 DFEB CCN(CC(=O)Nc1nc2ccc(F)cc2s1)C[C@@H](C)C#N 69413815 NJWJNDIREFUAHE-JTQLQIEISA-N 320.393 2.855 30 40 DFEB N#Cc1c(-c2ccccc2)cn(S(=O)(=O)c2ccccc2)c1N 18201103 HUULTIZOGUYQRP-UHFFFAOYSA-N 323.377 2.846 30 40 DFEB N#Cc1cccc(-c2c[nH]c(CNc3ccc([N+](=O)[O-])cn3)n2)c1 95456953 XQXLYVZBIIDOGR-UHFFFAOYSA-N 320.312 2.864 30 40 DFEB CCCCCCCNC(=O)CCC(=O)NCCCOC(C)C 98044742 GFQVGMUBNAKPCW-UHFFFAOYSA-N 314.470 2.785 30 40 DFEB N#Cc1cccc(N2C[C@]3(CCN(Cc4ccco4)C3)CC2=O)c1 96238888 MZXPCIPMGMENOM-LJQANCHMSA-N 321.380 2.780 30 40 DFEB O/C(=N/[C@H]1CCCC2(C1)OCCO2)C1CCN(C2CC2)CC1 330032996 VLBPSZJKYNIQTF-AWEZNQCLSA-N 308.422 2.503 30 40 DFEB CN1C(=S)C(C)(C)[C@@H](N2CCOCC2)/C1=N/C1CCCCC1 255187295 COMAZQBVHNASFL-JZYMCLRRSA-N 323.506 2.717 30 40 DFEB CC(C)(C)OC(=O)CCSc1ncc([N+](=O)[O-])cc1C#N 252498409 RBHZRQVIHYXYOU-UHFFFAOYSA-N 309.347 2.685 30 40 DFEB C[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@]2(C)O[C@@H]2C1 5530975 BZWBYIYAILBAGK-JLSDUUJJSA-N 318.369 2.734 30 40 DFEB N#CCc1c(C#N)c(N)nc(N2CCCc3ccccc32)c1C#N 25607288 CJZKMKXNFIOWCG-UHFFFAOYSA-N 314.352 2.558 30 40 DFEB CC(C)n1cc(C#N)c(NC(=O)Cc2cc(F)ccc2F)n1 84633144 AAFRTCFURNVOHC-UHFFFAOYSA-N 304.300 2.795 30 40 DFEB N#Cc1ccc(OC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 14637198 MWIRKHJWWINUQE-UHFFFAOYSA-N 324.336 2.609 30 40 DFEB C=CCOc1ccc(CNn2c(C)n[nH]c2=S)cc1OC 6816727 CUMZSOKWISZHGO-UHFFFAOYSA-N 306.391 2.566 30 40 DFEB N#Cc1cc(Br)ccc1N1CC[C@@]2(CCOC2)C1 97083933 GBKQZULPRDSJEF-CQSZACIVSA-N 307.191 2.938 30 40 DFEB C=C(Cl)CNC(=O)Nc1cccc(OCCn2cccn2)c1 72290926 RPOPOAYKVSOVMW-UHFFFAOYSA-N 320.780 2.836 30 40 DFEB Cc1cccc(CS(=O)(=O)Nc2nn(C(C)C)cc2C#N)c1 95941027 VIOCUGQLORKOIH-UHFFFAOYSA-N 318.402 2.586 30 40 DFEB N#C[C@@H](c1cc2c(cc1Br)OCO2)N1CCCC1 31750988 PKYVWCIKIMSNRN-NSHDSACASA-N 309.163 2.838 30 40 DFEB C=C(C)CN1CCN(Cc2cnn(Cc3ccccc3)c2C)CC1 19554527 BVKCYRNGIAKPJF-UHFFFAOYSA-N 324.472 2.934 30 40 DFEB COC(=O)c1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)s1 25118825 FXBKVHCXGYLWRY-UHFFFAOYSA-N 314.366 2.679 30 40 DFEB C#CCOc1ccc(/C=N/NCc2ccccc2OC)cc1OC 20762965 FINNXEYELMVGCD-DEDYPNTBSA-N 324.380 2.840 30 40 DFEB CCc1nc(C#N)c(NC[C@H](c2ccccc2OC)N(C)C)o1 27664462 LTDXWZYSZIGLHM-CQSZACIVSA-N 314.389 2.832 30 40 DFEB COc1cc2c(cc1OC)CN(c1nnc(C)c(C)c1C#N)CC2 29525188 JMDJLOPJNWRWEB-UHFFFAOYSA-N 324.384 2.545 30 40 DFEB CS(=O)(=O)Cc1ccc(NC(=O)C2(C#N)CCCCC2)cc1 63984599 FCTHGTMNNRGSMS-UHFFFAOYSA-N 320.414 2.644 30 40 DFEB CCC(C)(C)Oc1cc(C)ccc1CNS(=O)(=O)CC#N 95439795 ZEACAOPUANKEJK-UHFFFAOYSA-N 310.419 2.505 30 40 DFEB N#Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 14672707 GIFCEKJYPCVGPU-UHFFFAOYSA-N 305.337 2.703 30 40 DFEB C=CCn1c(SCc2nnc(C)o2)nnc1-c1ccncc1 9366214 LRFSNRKWLKSOHQ-UHFFFAOYSA-N 314.374 2.510 30 40 DFEB COc1cc(OC)c(/N=N/c2nc(C#N)c(C#N)[nH]2)c(OC)c1 4817941 CNVSQTFXYPIKSD-FMQUCBEESA-N 312.289 2.594 30 40 DFEB CCO/C(C)=N/n1c(C)nc2c(sc3ncccc32)c1=O 9482526 OBNLEXXMGGVDML-RQZCQDPDSA-N 302.359 2.533 30 40 DFEB Cc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 7793121 PQKFMUCAQCIZJX-UHFFFAOYSA-N 305.381 2.829 30 40 DFEB CC(C)c1cc(NS(=O)(=O)Cc2ccc(C#N)cc2)no1 96493926 LCFSUKYWDWVQBL-UHFFFAOYSA-N 305.359 2.612 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)C2(C#N)C#N)cc1 218043065 CFOBCAVQQYPPIS-DLBZAZTESA-N 322.389 2.968 30 40 DFEB Cc1cc(C)c(C(=O)OC[C@@H](C#N)Cc2ccccc2)c(=O)[nH]1 195561544 XBRJKCBDJJAKMT-OAHLLOKOSA-N 310.353 2.531 30 40 DFEB C=CCn1c2c(ccc1=O)CCN(Cc1cccc(F)c1)CC2 96196677 VIXITZJIKJCGSB-UHFFFAOYSA-N 312.388 2.774 30 40 DFEB COc1cccc([C@@H](CO)Nc2c(F)cc(C#N)cc2F)c1 96429601 SCSWAQIJZDUAOT-OAHLLOKOSA-N 304.296 2.991 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1[C@@H](C)c1nc(C2CC2)no1 96428978 CVVFTDAMHWAYER-JTQLQIEISA-N 320.356 2.995 30 40 DFEB C#CCSCCNC(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1 97142751 DYSFCFRZRNUFDY-HZPDHXFCSA-N 318.442 2.572 30 40 DFEB Cc1ccc(S(=O)(=O)/C=C2\COc3ccccc3C2=O)cc1 1563787 ZJSXFBPCSYZLIY-ACCUITESSA-N 314.362 2.928 30 40 DFEB O=C1CSC(=S)N1/N=C/c1c(O)ccc2ccccc12 1711094 ZCQSSFFALCQPMH-VIZOYTHASA-N 302.380 2.740 30 40 DFEB COc1ccc(OC(=O)c2ccccc2)c2c1C(=O)C=CC2=O 1578408 PSQRLSBGVBCZDG-UHFFFAOYSA-N 308.289 2.850 30 40 DFEB Cc1noc(C2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)n1 54704650 HFNSWPXMGJESAX-UHFFFAOYSA-N 324.384 2.589 30 40 DFEB C=CCOc1cc(C(=O)NC[C@H]2CCCO2)cc2occc12 72240249 FEWIGBIMUKTNOE-CYBMUJFWSA-N 301.342 2.906 30 40 DFEB CC(C)NC(=O)c1ccccc1[S@@](=O)c1ccccc1C#N 1382473 BPZIGAYELBXUBC-JOCHJYFZSA-N 312.394 2.863 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(Cl)c1 4185184 BCVQTWWXLYPXMM-ZDUSSCGKSA-N 322.817 2.862 30 40 DFEB C=CCn1c(-c2ccccc2)nn(CN2CCOCC2)c1=S 19873222 SPHRITWDBWFXQD-UHFFFAOYSA-N 316.430 2.557 30 40 DFEB Cc1cccc(C[C@@H](CNC(=O)c2cccc(C#N)c2)C(=O)O)c1 97018756 SLOKPTFMSUAUOW-KRWDZBQOSA-N 322.364 2.540 30 40 DFEB Cc1cc(C(=O)NCC#CCN2CCc3ccccc3C2)c(C)o1 75165023 VTXHPHLTQRVJHX-UHFFFAOYSA-N 322.408 2.688 30 40 DFEB C[C@@](C#N)(NC(=O)CNc1ccc(C(F)(F)F)cc1)C1CC1 9118357 MYFJZGZNXBYAFX-AWEZNQCLSA-N 311.307 2.926 30 40 DFEB N#Cc1ccccc1C(=O)c1ccc(CN2CCOCC2)cc1 43210825 WGZGCIHFMBBQNN-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB C=CCSCC(=O)NC[C@H]1CCCN(Cc2ccccc2)C1 67361269 RFFNCFQCTIUIIY-QGZVFWFLSA-N 318.486 2.934 30 40 DFEB O=C1C=C(C2=CC(=O)C(=O)c3ccccc32)c2ccccc2C1=O 1647615 STWDPXLKJOBSQW-UHFFFAOYSA-N 314.296 2.684 30 40 DFEB in-vitro N#C[C@@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCCC2 3852175 VUVKZDBJXNEBRR-GTNSWQLSSA-N 309.394 2.775 30 40 DFEB biogenic Cn1c(SC/C(N)=N/O)nnc1-c1ccc(C(C)(C)C)cc1 4289209 UTIPNNNZXJDAER-UHFFFAOYSA-N 319.434 2.618 30 40 DFEB N#Cc1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1 6602644 BCCSZASKTNJLAM-UHFFFAOYSA-N 324.325 2.593 30 40 DFEB C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccc2[nH]nnc2c1 58180603 VBOJAWQBQOZBRR-UHFFFAOYSA-N 322.368 2.795 30 40 DFEB N#Cc1ccc(/C=C/C(=O)Nc2cnn(C[C@H]3CCCO3)c2)cc1 58226539 SOYRBNXVDYNCEM-IWAYRVGRSA-N 322.368 2.586 30 40 DFEB C=CCO[C@H](C)C(=O)NCc1sccc1Br 69950221 QIVIUQKTCSFPGN-MRVPVSSYSA-N 304.209 2.718 30 40 DFEB C[C@H](NC(=O)N[C@H](CO)Cc1ccccc1)c1cccc(C#N)c1 74918412 UODNXYXBLGGXFC-KSSFIOAISA-N 323.396 2.522 30 40 DFEB COC(=O)c1ncn(Cc2ccc(-c3ccccc3C#N)cc2)n1 76608673 RHUCSBJCIHICPJ-UHFFFAOYSA-N 318.336 2.652 30 40 DFEB C[C@@H](O)C(=O)Nc1ccccc1COc1ccc(CC#N)cc1 95979912 BRMGICDIYXKKDF-CYBMUJFWSA-N 310.353 2.651 30 40 DFEB N#Cc1ccc(N2CCCN(c3ncccn3)CC2)cc1Cl 96410263 QLBGDPCMGKGVFV-UHFFFAOYSA-N 313.792 2.718 30 40 DFEB CS(=O)(=O)c1ccc(N/N=C2\CCc3c(O)cccc32)cc1 98054657 OYGYNUHNLNMPPN-OBGWFSINSA-N 316.382 2.558 30 40 DFEB N#C[C@@H](C(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC1 103502547 PSYOPECJFVSLPW-LBPRGKRZSA-N 310.275 2.650 30 40 DFEB COc1ccc(Cc2noc(-c3cc(C#N)c[nH]3)n2)cc1OC 178406465 BDMLKDXRALFQOU-UHFFFAOYSA-N 310.313 2.544 30 40 DFEB COc1cccc(N2CCN(c3nc(C)ccc3C#N)CC2)c1 194309568 RHAZXFVGPQXADZ-UHFFFAOYSA-N 308.385 2.597 30 40 DFEB COc1ccc(CCN(C)[C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)cc1OC 257345337 DWESLDMVRSOQTP-VZBQIHJDSA-N 318.417 2.807 30 40 DFEB CCCCCCCCCNC(=O)C(=O)NCCCOC(C)C 409258557 VKSGNZHFEHFWQJ-UHFFFAOYSA-N 314.470 2.785 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 23994294 APRQHXJTGZOCOU-NSHDSACASA-N 318.320 2.521 30 40 DFEB N#Cc1ccc(OC[C@@H](O)Cn2cc(-c3ccccc3)cn2)cc1 95974703 XZVBXQAWUFOKNS-SFHVURJKSA-N 319.364 2.862 30 40 DFEB N#Cc1cc(F)c(C(F)(F)F)cc1N1C[C@H]2C[C@]2(CO)C1 1548514753 PJVXEPYSLRHUDV-NOZJJQNGSA-N 300.255 2.535 30 40 DFEB O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CC[C@H](O)C1 96501776 LEDZEZJSBRFKDK-SFHVURJKSA-N 306.365 2.685 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1ncc2ccccn12 26372537 XNENBSFICUEUGT-WBMJQRKESA-N 316.430 2.869 30 40 DFEB N#Cc1ccc(NC(=O)COc2ncnc3ccccc23)cc1 3277523 CUJAKVMQUWGBHH-UHFFFAOYSA-N 304.309 2.519 30 40 DFEB N#Cc1ccnc(OC[C@@H]2CCCN(c3ncccc3C#N)C2)c1 1888913934 XNUFFHFQGQBFFN-OAHLLOKOSA-N 319.368 2.515 30 40 DFEB N#CC1(NC(=O)c2ccc(Br)cn2)CCCCC1 61862878 SNSUWXHNISFJEC-UHFFFAOYSA-N 308.179 2.800 30 40 DFEB N#Cc1ccc(OCCOC(=O)c2ccc(F)cc2N)cc1 22988703 OEPFJDFWLREPTM-UHFFFAOYSA-N 300.289 2.515 30 40 DFEB Nc1nnnn1/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 6861826 QYDBWRRSSHMUFD-OMCISZLKSA-N 323.143 2.704 30 40 DFEB CC(=O)c1cc(C#N)c(SCCCN2CCCC2=O)nc1C 58160955 CMODEMDTLZAUKG-UHFFFAOYSA-N 317.414 2.569 30 40 DFEB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCC(C#N)CC1 58418092 YSPLWWASUHXUOQ-UHFFFAOYSA-N 322.412 2.924 30 40 DFEB Cc1ccc(NC(=S)N/N=C2/C(=O)Nc3ccccc32)cc1 100004413 SLECJXBVESLGRI-UHFFFAOYSA-N 310.382 2.638 30 40 DFEB Cc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 2734373 BYRGWOGFKCTGKU-MHWRWJLKSA-N 308.790 2.961 30 40 DFEB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1ccccc1C#N 65593255 LIOVZWFPGCJYLM-DYVFJYSZSA-N 305.381 2.926 30 40 DFEB COc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cc1F 17598428 UZIHJJSVOWDDDX-UHFFFAOYSA-N 315.300 2.942 30 40 DFEB C=CCn1c(SCN2CCCCC2=O)nnc1-c1ccco1 97033134 FGWCKDDQCWYTHR-UHFFFAOYSA-N 318.402 2.786 30 40 DFEB CC(C)(C)[C@@H](C#N)NC(=O)Cc1c[nH]c2ccc([N+](=O)[O-])cc12 95443251 MQPJVZGVKWRWRO-CQSZACIVSA-N 314.345 2.673 30 40 DFEB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(C#N)cc3)CC2=O)c1 20372589 MIPFHFNHPWVTII-OAHLLOKOSA-N 319.364 2.858 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O 409128495 FFTOIVGRTAXWDG-RVDMUPIBSA-N 322.368 2.568 30 40 DFEB Cc1ccc(Cl)c(S(=O)(=O)Nc2ncccc2C#N)c1 97104527 WXPNKJFYTPAJSD-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB Cc1cc(F)cc2c(N(C)CC(=O)NC(C)C)c(C#N)cnc12 96429240 AQCWOTVWWGHDFF-UHFFFAOYSA-N 314.364 2.515 30 40 DFEB COC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 230216800 MXNDEUYUVHGWRV-SXGWCWSVSA-N 300.270 2.838 30 40 DFEB CCOCCc1cnc2n1CCN(Cc1ccccc1C#N)[C@H]2C 585098178 QWDIGOZFCVDYOG-HNNXBMFYSA-N 324.428 2.911 30 40 DFEB CN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1 13140542 AHXYDZHBGZSSRS-GIJQJNRQSA-N 303.749 2.629 30 40 DFEB C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc(N(C)C)cc1 14607471 JCLVRHCQOBGPPR-APPDUMDISA-N 323.400 2.612 30 40 DFEB C=CCN(CC=C)CC(=O)Nc1ccnn1Cc1cccs1 51766876 FIAUXGQMJVIKOY-UHFFFAOYSA-N 316.430 2.605 30 40 DFEB CCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 570378 BXQUKRIOMWGPFR-QMMMGPOBSA-N 307.444 2.968 30 40 DFEB N#Cc1ccccc1OCC(=O)NCCc1c[nH]c2ccccc12 3313991 DITIZUINXJUYQC-UHFFFAOYSA-N 319.364 2.777 30 40 DFEB C/C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N/O 13116333 MUJBXBDSNZJSNY-ZJYZBMPFSA-N 310.353 2.661 30 40 DFEB N#Cc1ncn(-c2ncnc3sc(-c4ccccc4)cc23)n1 14272128 XILWTBGBGAXJRY-UHFFFAOYSA-N 304.338 2.811 30 40 DFEB CSc1nc(NC[C@@H](C)O)c(C#N)c(-c2ccc(C)cc2)n1 19820667 LAYQBGQGDXIWFS-LLVKDONJSA-N 314.414 2.838 30 40 DFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC1CCCC1 9613619 LRRACBKMSOVACB-LBPRGKRZSA-N 310.357 2.764 30 40 DFEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccc1F 20637829 HRQPGNXTGGIGKW-ABAIWWIYSA-N 306.300 2.857 30 40 DFEB CCCc1noc([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122417 ARXZKJGEBPUZEX-OAHLLOKOSA-N 324.384 2.914 30 40 DFEB N#CCN1CCN(CCCc2ccccc2Br)CC1 195559679 SOHLUBOHDAGSDK-UHFFFAOYSA-N 322.250 2.523 30 40 DFEB CN(C)N1C[C@@H](Cc2ccccc2)/C(=N/Nc2ccccc2)C1=O 44837 NZNNOFOSCCIIGO-JIQGDJCJSA-N 322.412 2.632 30 40 DFEB O=C(O)c1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1 6220161 IGGOXPUMOGYCOY-NGYBGAFCSA-N 316.704 2.772 30 40 DFEB C[C@H](C1CC1)N(CCC#N)C(=O)c1cc(F)c(F)c(O)c1F 97374751 DCLPFOKOXRIQIZ-MRVPVSSYSA-N 312.291 2.964 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1csc(-c2ccccc2Cl)n1 100752493 HPXILOJXBHLVLC-SECBINFHSA-N 319.773 2.532 30 40 DFEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N[C@H]2c2ccccc2F)cc1 102595515 JVXVGBYQSJIHGS-IDTYTIONSA-N 311.312 2.843 30 40 DFEB N#Cc1cccc(CN[C@H](CN2CCOCC2)c2ccccc2)c1 22817959 BNDQKNGRBJMFHW-HXUWFJFHSA-N 321.424 2.721 30 40 DFEB Cc1cc(C(=O)[C@H](C#N)c2ccc(C(F)(F)F)cn2)cc(=O)[nH]1 97083027 PFOHSAKTGBQQAX-LLVKDONJSA-N 321.258 2.587 30 40 DFEB COc1ccc(O)c(C(=O)OCCOc2ccc(C#N)cc2)c1 25033332 LTIDAPDKNKTMIU-UHFFFAOYSA-N 313.309 2.508 30 40 DFEB C=C(C)[C@@H](O)[C@@H](OCC)c1c(OC)ccc2ccc(=O)oc12 1649875 GDLSTIJVZWVVPB-WBVHZDCISA-N 304.342 2.816 30 40 DFEB biogenic COc1ccc(/C=C/C(=O)C2C(=O)CC(C)(C)CC2=O)cc1 100708411 AQTXGQXUSWFBEN-RMKNXTFCSA-N 300.354 2.852 30 40 DFEB Cc1ccc(S(=O)(=O)N(C)C[C@H](C)C#N)cc1C(F)(F)F 58217725 CBLAOLUIIJIBCL-SECBINFHSA-N 320.336 2.794 30 40 DFEB C=CCc1ccc(OCC(=O)NCc2cccnc2)c(OC)c1 28505722 ROGIUBQIERPYGJ-UHFFFAOYSA-N 312.369 2.514 30 40 DFEB COCc1cc(C)nc(N/N=C/c2ccc(N(C)C)cc2)c1C#N 16267709 SAACFBQVCMTCFG-RGVLZGJSSA-N 323.400 2.920 30 40 DFEB COc1ccc([C@H](C#N)NC(=O)c2oc(C)cc2C)c(OC)c1 95407926 LLFJDMLBPKWYOH-AWEZNQCLSA-N 314.341 2.908 30 40 DFEB C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(OC)n1 84095761 NNJDOBLEPUXQIO-UHFFFAOYSA-N 307.353 2.790 30 40 DFEB COc1ccc(/C=N/CC[C@@]2(O)C[C@@H](C)N(C)C[C@H]2C)cc1 35898239 WOAIYBQMKKZABM-HUMAGWNWSA-N 304.434 2.595 30 40 DFEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 225858269 QWGYEKUXSWSDMG-UHFFFAOYSA-N 316.449 2.933 30 40 DFEB N#Cc1cccc(N2C[C@@]3(CCN(Cc4ccco4)C3)CC2=O)c1 96238887 MZXPCIPMGMENOM-IBGZPJMESA-N 321.380 2.780 30 40 DFEB N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12 1888888039 MVDKBNKFAGSVKG-UHFFFAOYSA-N 302.337 2.769 30 40 DFEB C#CCN(Cc1ccco1)C(=O)C(=O)c1c(C)[nH]c2ccccc12 58263789 SFKGOGWHXSIESW-UHFFFAOYSA-N 320.348 2.914 30 40 DFEB N#Cc1ccc(COC(=O)c2ccc(Cn3cncn3)cc2)cc1 10655055 DEXSQJHNEQWIQC-UHFFFAOYSA-N 318.336 2.555 30 40 DFEB CCOC(=O)c1cnc2c(C#N)c(C)nn2c1-c1ccccc1 4351835 QBDHIVUMTDZBFJ-UHFFFAOYSA-N 306.325 2.753 30 40 DFEB aggregator CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(Br)cc1 7277670 YEJYWGIQAYMPPK-CQSZACIVSA-N 324.222 2.915 30 40 DFEB COc1ccc(/N=C\c2ccc(OCC(=O)O)c(Cl)c2)cn1 408854805 BQAOGURJHMNPLU-IDUWFGFVSA-N 320.732 2.958 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](C=O)[C@@H]2c2cccc(F)c2)cc1 225668848 JABDGURWDUUWSY-YESZJQIVSA-N 318.369 2.889 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C 225858973 NPGMPVBNJITQEF-AWEZNQCLSA-N 316.449 2.932 30 40 DFEB Cc1nc(CCNC(=O)NCc2cc(C#N)ccc2F)cs1 96439167 MBDPBTORDJKMMW-UHFFFAOYSA-N 318.377 2.504 30 40 DFEB CCS[C@@H]1CCCC[C@H]1N[C@@H](C(N)=O)c1ccc(C#N)cc1 252572204 YYMJDBRZKGNWOR-BZUAXINKSA-N 317.458 2.739 30 40 DFEB Cc1cc2ncn(-c3ncnc4c3cnn4CCC#N)c2cc1C 97200261 LWDAAMWWHKZXND-UHFFFAOYSA-N 317.356 2.696 30 40 DFEB CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1 545675 ZAGYRXCHJNKGDS-YBFXNURJSA-N 323.352 2.642 30 40 DFEB CCCNC(=O)[C@@H](C#N)C(=O)c1ccc(-c2ccccc2)nc1C 102051165 BMRICGVDNGNUMS-INIZCTEOSA-N 321.380 2.906 30 40 DFEB Cc1noc([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)n1 52863669 ZJRUKVLZAFOYMJ-OAHLLOKOSA-N 312.373 2.508 30 40 DFEB C[C@]1(c2ccsc2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 58184451 NJEMWODVQJENEI-MRXNPFEDSA-N 311.366 2.587 30 40 DFEB N#Cc1ccc(NC(=O)CCN2CCO[C@H]3CCCC[C@@H]32)cc1 58268247 KIQHAFVFARPDCO-IRXDYDNUSA-N 313.401 2.530 30 40 DFEB O/N=C1\Cc2ccccc2[C@@H]1N1CCN(Cc2ccccc2)CC1 22872234 PXYWFVJFERFPOJ-NHFXJNLRSA-N 321.424 2.932 30 40 DFEB Cc1[nH]c2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1 3339552 JKCVGIORRWGGEN-GZTJUZNOSA-N 313.382 2.789 30 40 DFEB COc1ccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC 14181134 CPDQWXQXYLKZRH-XVNBXDOJSA-N 324.336 2.770 30 40 DFEB CCCCCCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 408707307 MOEALYHBPOJMMJ-OAHLLOKOSA-N 312.454 2.539 30 40 DFEB N#CC1(NC(=O)CCc2cc(F)ccc2Br)CC1 97085796 MLCWXRJLGJUQQN-UHFFFAOYSA-N 311.154 2.693 30 40 DFEB COc1cccc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)c1 20637722 CFIYVERWIVAXLJ-BBRMVZONSA-N 318.336 2.726 30 40 DFEB CCN(CC)c1ccc(/C=N\N2C(=O)CSC2=S)cc1 409347889 NJEHJVZFNQTVIO-DHDCSXOGSA-N 307.444 2.727 30 40 DFEB CC(C)[C@H](CNC(=O)C1(C#N)CCOCC1)Cc1ccccc1 188788211 DSFJGOMFHWJXPH-KRWDZBQOSA-N 314.429 2.938 30 40 DFEB COc1cc(C(=O)O[C@@H]2CCCC[C@H]2C#N)cc(OC)c1OC 78612056 MRSQRTKPPVLUBC-WCQYABFASA-N 319.357 2.952 30 40 DFEB CCn1ccnc1S[C@H]1CCN(c2sccc2C#N)C1=O 83091805 JBGYLUQCJFMUDP-NSHDSACASA-N 318.427 2.734 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)c1c[nH]nc1-c1ccc(OC)cc1 96427146 VPYXOPHGZWXUNS-GFCCVEGCSA-N 312.373 2.707 30 40 DFEB N#Cc1ccc(N2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)nc1 280510290 PXZXXPCGZCTDKZ-HDICACEKSA-N 304.397 2.521 30 40 DFEB CCOc1ccc([C@H]2NC(=S)NC3=C2C(=O)CCC3)cc1 2601606 CDBPFQKHNORVQQ-OAHLLOKOSA-N 302.399 2.611 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CSc1ccc2c(c1)OCCO2 21126354 WOOWPJYVIYRTTP-INIZCTEOSA-N 320.414 2.604 30 40 DFEB CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)c(C)c2)=[N+]1[O-] 7813383 HNOIJYHGCMSIKZ-HNNXBMFYSA-N 310.781 2.736 30 40 DFEB C=C(Cl)CN1CCC(C(=O)NCCc2ccccc2F)CC1 47936632 DHKVHPWFTFHZFT-UHFFFAOYSA-N 324.827 2.949 30 40 DFEB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C#N)c1)c1cccnc1 57991239 KHRATYJZCMGMJG-SNVBAGLBSA-N 321.789 2.646 30 40 DFEB C[C@@]1(c2ccccc2F)NC(=O)N(Cc2cccc(C#N)c2)C1=O 58201755 PJXMULOXYMGKPG-SFHVURJKSA-N 323.327 2.665 30 40 DFEB Cc1ccn(CCC(=O)Nc2sc3c(c2C#N)CCC3)n1 2786717 CHMKAMKZCOMURB-UHFFFAOYSA-N 300.387 2.642 30 40 DFEB Cc1ccc2c(C)nc(N=C3NCN(C4CCCC4)CN3)nc2c1 19324436 FMTGSHUAYDQLEA-UHFFFAOYSA-N 324.432 2.587 30 40 DFEB CCNc1nc(NCC)nc(N/N=C/c2ccc(Cl)cc2)n1 4193004 FZZRMOPNOHNHAB-GIJQJNRQSA-N 319.800 2.835 30 40 DFEB O=C(O)C=NNP(=O)(Oc1ccccc1)Oc1ccccc1 301054434 LTLXPZWOKSVOGM-UHFFFAOYSA-N 320.241 2.913 30 40 DFEB C[C@@](C#N)(NC(=O)CN(C1CC1)[C@H]1CCc2ccccc21)C1CC1 65951683 DMKMPEMNQUVXEG-ICSRJNTNSA-N 323.440 2.947 30 40 DFEB COCCNC(=S)N/N=C(\C)c1cccc(C(F)(F)F)c1 5784800 MFCDUSLASNUPRI-GIJQJNRQSA-N 319.352 2.540 30 40 DFEB C=CCNC(=O)[C@H](C)OC(=O)Cc1coc2cc(C)c(C)cc12 7299623 HQSVTTYUBZBWCR-ZDUSSCGKSA-N 315.369 2.826 30 40 DFEB COc1ccc(N=C2NC(=O)/C(=C/c3ccncc3)S2)cc1 408811742 AJZLGMLALOWJSF-UVTDQMKNSA-N 311.366 2.982 30 40 DFEB C#Cc1cccc(N(Cc2ccccc2)C(=O)CN(C)C(C)=O)c1 69484448 CJXSIRYRHXSVTN-UHFFFAOYSA-N 320.392 2.679 30 40 DFEB CCCCCCCC(=O)N1CCCC[C@@H]1CS(C)(=O)=O 521394744 XRQPHJKYKWXLOL-CQSZACIVSA-N 303.468 2.773 30 40 DFEB CSC[C@](C)(O)CNc1ccc(Br)cc1C#N 96008479 LXKMNHBTLSMZQA-GFCCVEGCSA-N 315.236 2.847 30 40 DFEB C=C[C@]12c3c4ccc(OC)c3O[C@H]1C(OC)=CC[C@@H]2[C@@H](NC)C4 5732945 PTKRZIVRJKUBBA-HTLFUODRSA-N 313.397 2.574 30 40 DFEB N#Cc1ccnc(OCC2CCN(C[C@@H]3CCCCO3)CC2)c1 1850218823 PVEIZEZWJTUIHT-KRWDZBQOSA-N 315.417 2.613 30 40 DFEB COc1ccccc1[C@@H](Nc1ncccc1C#N)c1nccn1C 40476556 KDJBAARXDGBISC-MRXNPFEDSA-N 319.368 2.897 30 40 DFEB N#Cc1c(SCC(=O)O)nc2c(c1-c1cccnc1)CCC2 2218310 QDYRCCIXQOHGKJ-UHFFFAOYSA-N 311.366 2.681 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cc(C)on1)C2 107711761 IHTOIZLPOKFAMJ-SJORKVTESA-N 306.406 2.557 30 40 DFEB CCOc1ccccc1O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C 3349051 GQATXPSCABRYDK-DYVFJYSZSA-N 304.390 2.907 30 40 DFEB Cc1ccc(-c2ncc(/C(O)=N/S(C)(=O)=O)s2)c(C)c1 61067124 FXMWTJCYLVPONM-UHFFFAOYSA-N 310.400 2.691 30 40 DFEB CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@H]1c1ccccc1 5345319 OZITVXPIULLQGC-HNNXBMFYSA-N 320.352 2.820 30 40 DFEB CC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NC1CC1 75127831 DGWWZZQLUPXPIP-UHFFFAOYSA-N 316.380 2.741 30 40 DFEB Cc1ccc(OCC(=O)NCC#CCN(C(C)C)C(C)C)cc1 75164468 KWAZTXCAHZMJOP-UHFFFAOYSA-N 316.445 2.612 30 40 DFEB C[C@@H](N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O)[C@@H]1C[C@H]1C1CC1 527699631 JBOFNYOQMVOZJG-RPTUDFQQSA-N 323.440 2.683 30 40 DFEB COc1cc(C)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC 6043991 XAKQJRIINZQPGC-RQZCQDPDSA-N 316.317 2.761 30 40 DFEB CC(=O)/C(=N\Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1 16138731 RZVAJHZKNJAZSN-OBGWFSINSA-N 320.345 2.614 30 40 DFEB Cc1ccsc1[C@H]1C2=C(C[C@@H](C)CC2=O)Nc2ncnn21 19959639 MBKAXXASJMJRBP-AMIZOPFISA-N 300.387 2.916 30 40 DFEB O=C1/C(=N/c2ccc3c(c2)OCO3)c2cccc3c2N1CCC3 5488635 WLHVPNKDIAWIGK-KNTRCKAVSA-N 306.321 2.829 30 40 DFEB COc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1OC 41545003 SKXVLMFGZSBFIC-UHFFFAOYSA-N 310.353 2.810 30 40 DFEB CCN(CC#N)S(=O)(=O)c1cc(C(F)(F)F)ccc1C 78985413 XBYNXFJUHQOOAI-UHFFFAOYSA-N 306.309 2.548 30 40 DFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccccc1 12600235 GEPAJVIJPOQNHF-ZDUSSCGKSA-N 323.396 2.673 30 40 DFEB Cc1sc(NC(=O)c2cccc(CC#N)c2)c(C(N)=O)c1C 58248476 NPJIOULSHJXUDG-UHFFFAOYSA-N 313.382 2.782 30 40 DFEB CN(O)/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl 4091124 RSJYUKPRXLIJDX-SYZQJQIISA-N 312.704 2.800 30 40 DFEB N#Cc1ncn(CC(=O)N(C2CCCCC2)C2CCCCC2)n1 14143272 NGNWGPKCPQNFAX-UHFFFAOYSA-N 315.421 2.644 30 40 DFEB C#CCOC(=O)CCCC(=O)Nc1cccc(C(F)(F)F)c1 4503273 MXIYSWFGSWSPOI-UHFFFAOYSA-N 313.275 2.991 30 40 DFEB C[C@H](O)CNc1nc2ccccc2n1Cc1ccc(C#N)cc1 6566851 ZFAQYXZSVIJLGJ-ZDUSSCGKSA-N 306.369 2.749 30 40 DFEB C=CCSc1nc2sc3c(c2c(=O)n1N)[C@@H](C)CCC3 19797052 GVDDSSOSUJWYAM-QMMMGPOBSA-N 307.444 2.890 30 40 DFEB C[C@@H](c1cccnc1)N1CCCN(c2ncccc2C#N)CC1 66437879 FAFUTSAAAQRNBW-HNNXBMFYSA-N 307.401 2.622 30 40 DFEB COc1cccc(OC)c1OC1CCN([C@@H](C)CC#N)CC1 71822705 RARZTHGPGKVNRT-ZDUSSCGKSA-N 304.390 2.849 30 40 DFEB COC(=O)CN(C(=O)c1cc(C#N)cs1)c1cccc(F)c1 83891280 IOLKKCSQIWSRNU-UHFFFAOYSA-N 318.329 2.579 30 40 DFEB CCNC(=O)[C@H]1CCCN([C@@H](C#N)c2c(F)cccc2Cl)C1 69970775 HNUYJBCZYNDKAD-FZMZJTMJSA-N 323.799 2.892 30 40 DFEB N#CC1(NS(=O)(=O)c2cc(F)c(F)c(F)c2)CCCCC1 132305933 HBHFUNBTDRRSRS-UHFFFAOYSA-N 318.320 2.609 30 40 DFEB CN(C[C@H]1Cc2ccccc2CO1)C(=O)c1ccc(C#N)cc1 225789054 INIQGPCMBMZIMG-GOSISDBHSA-N 306.365 2.772 30 40 DFEB CCc1cccc(S(=O)(=O)N(CCC#N)CC(F)(F)F)c1 195580450 IMTLGYNUJPLVNN-UHFFFAOYSA-N 320.336 2.716 30 40 DFEB CC(=O)Nc1cccc(-n2cnnc2SCCCC#N)c1 32778419 GQQDHEXZCOMQJR-UHFFFAOYSA-N 301.375 2.622 30 40 DFEB NC(=O)[C@@]1(c2ccccn2)O[C@H]1c1ccc(C(F)(F)F)cc1 162539 JJCOKAXGWVWSDZ-JSGCOSHPSA-N 308.259 2.553 30 40 DFEB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc(C#N)cc2)[C@@H]1C 5676878 AALCAMPHSVEVOY-IOASZLSFSA-N 314.385 2.656 30 40 DFEB N#Cc1c(F)cccc1NCCNC(=O)CCc1ccccc1 47341154 QXNQZBYDABOOME-UHFFFAOYSA-N 311.360 2.858 30 40 DFEB Cc1cc(N2CCCN(Cc3ccc(C#N)cc3)CC2)nc(C)n1 43533819 RRESTUJUWHELLR-UHFFFAOYSA-N 321.428 2.677 30 40 DFEB Cc1ccc(C2CC(=O)C(=C3N[C@@H]4CCCC[C@H]4N3)C(=O)C2)cc1 9287795 MPLPZNSJZXPWQA-HZPDHXFCSA-N 324.424 2.726 30 40 DFEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)/C=C/c1cccs1)CCO2 107720909 XBBVKASIBJRPOE-XDIASTCQSA-N 319.426 2.722 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)c1nn(-c2ccccc2)cc1OC 58208757 BGSPCLLDNGSYTJ-ZDUSSCGKSA-N 312.373 2.503 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)C[C@H]3C=CCC3)CC2)c(F)c1 58405088 MRJGPIHGEDUBFV-AWEZNQCLSA-N 313.376 2.702 30 40 DFEB C[C@]12CN(NC(=O)Cc3ccccc3)[C@]3(C#N)C[C@@H]1CC[C@]23C 100920472 GXBYSUFJBLZVKZ-KANFNMMFSA-N 309.413 2.665 30 40 DFEB CCOc1cc(-c2noc(N)c2C#N)cc(OCC)c1OCC 4961240 OLALEGDVRAAJRH-UHFFFAOYSA-N 317.345 2.992 30 40 DFEB COc1ccccc1[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 16083802 OCDYVWKECCORBR-GFCCVEGCSA-N 316.382 2.606 30 40 DFEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC(C)C 1529596326 JDZDJEMCGWOGSM-UHFFFAOYSA-N 320.194 2.560 30 40 DFEB CCc1nc(CCNC(=O)NCC#Cc2ccccc2)cs1 69697041 KUPYVIFOMHRUDM-UHFFFAOYSA-N 313.426 2.599 30 40 DFEB O=C(Nc1ccccc1C#Cc1ccccc1)N1CC[C@@H](O)C1 88392355 TYMIGYKLUOLQNE-QGZVFWFLSA-N 306.365 2.685 30 40 DFEB C=CCNC(=S)Nc1ncc(Br)cc1Cl 223917923 KADZNXBZDWZELP-UHFFFAOYSA-N 306.616 2.970 30 40 DFEB COc1cccc(OC)c1CC(=O)N[C@@H](C)c1cccc(C#N)c1 96462027 HMARCUVUQHURTR-ZDUSSCGKSA-N 324.380 2.995 30 40 DFEB N#Cc1ccc(NC[C@H]2COC3(CCOCC3)O2)cc1Cl 95464303 XQVXNRUZCTVMCR-ZDUSSCGKSA-N 308.765 2.546 30 40 DFEB O=C(ON1C(=O)CCC1=O)/C(=C/c1ccccc1)c1ccccc1 97940128 XYSIUAVRVKNWHF-DTQAZKPQSA-N 321.332 2.834 30 40 DFEB CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21 302117 DLOZXSUWIHBYRE-SJFMBGHLSA-N 321.376 2.913 30 40 DFEB CC(C)c1nc(N/N=C/c2ccc(O)cc2O)cc(N(C)C)n1 5849718 PNCQWAYSOFAPCA-RQZCQDPDSA-N 315.377 2.523 30 40 DFEB Cc1nc(SCC(=O)Nc2ccccc2C#N)nc2c1CCC2 14137271 GEOQGTQFRIQLFG-UHFFFAOYSA-N 324.409 2.876 30 40 DFEB CC(=O)O[C@H]1/C=C(/C)CC[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C3(CC3)[C@H]12 5566236 QGABUGZBJHCGRG-FNHJYYSISA-N 320.385 2.528 30 40 DFEB Cc1ccc(NC(=O)[C@@H](C)[N+]2(C)CCCCC2)cc1[N+](=O)[O-] 3123548 YZYFDAYVXWLDNA-CYBMUJFWSA-O 306.386 2.861 30 40 DFEB Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1 1016796 FRLXKSAJYADRBR-UHFFFAOYSA-N 312.764 2.848 30 40 DFEB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(C)c1 7615860 PQCREBGSDYJWHF-UHFFFAOYSA-N 309.369 2.592 30 40 DFEB CCOP(=O)(OCC)/C(C#N)=N/OC(=O)c1ccccc1 2270986 CTXASGBALNKYMK-NTCAYCPXSA-N 310.246 2.947 30 40 DFEB Cc1cccc(NC(=O)CON=C2CCC3(CC2)OCCO3)c1 36390918 FQWWEBIDIMUEQK-UHFFFAOYSA-N 318.373 2.623 30 40 DFEB CC(C)=C[C@@H]1[C@@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C1(C)C 11265723 UHEUVRNZPNPYJI-HIFRSBDPSA-N 318.417 2.721 30 40 DFEB Cn1c2ccccc2c2nnc(N/N=C/c3ccccc3O)nc21 4116895 CBERCOPEPOQWES-VCHYOVAHSA-N 318.340 2.668 30 40 DFEB C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S 4471512 WUDVJGGATKWBGB-KPKJPENVSA-N 305.380 2.803 30 40 DFEB CCc1ccc(OCC(=O)N(CCC#N)CC(F)(F)F)cc1 72306450 VORKWBZGRJRVPN-UHFFFAOYSA-N 314.307 2.932 30 40 DFEB COc1ccc(C[C@@H]2S/C(=N/c3ccccn3)NC2=O)cc1 5702693 VVOFSXHIPLJASC-ZDUSSCGKSA-N 313.382 2.552 30 40 DFEB CCc1nnc(S)n1/N=C/c1cc(Br)cs1 8182906 QMZDXBFYKMRQRV-NYYWCZLTSA-N 317.237 2.835 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(C)cc2)C1=O 409131590 JAHPJCFXENOSEQ-FOWTUZBSSA-N 307.353 2.864 30 40 DFEB Cc1cc(NC(=O)CC#N)n(-c2ccc(OC(F)(F)F)cc2)n1 97097819 IVXWTPXGJLFBNK-UHFFFAOYSA-N 324.262 2.932 30 40 DFEB C#C[C@@H]1C[C@H]2[C@@H]3C[C@H](O)c4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 1569992324 PDRCXMZBEPJQME-WPZIXZHRSA-N 312.409 2.959 30 40 DFEB C[C@H]1CN(C)[C@H](C)C/C1=N\OC(=O)COc1ccc(Cl)cc1 5124151 BHRGAIXACRWESQ-APPTVTTBSA-N 324.808 2.978 30 40 DFEB CCCCCCCN/C=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100734050 NTUPMJQQVZZXDZ-RDRICISKSA-N 323.433 2.788 30 40 DFEB N#Cc1cc(NC(=O)[C@H]2CCCO2)ccc1OCC(F)(F)F 32931170 DVYXXTXWJVCRSA-GFCCVEGCSA-N 314.263 2.617 30 40 DFEB Cc1ccc(/C=C/C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)o1 103259824 BIRBEQDBRHBSDO-BOLDSZDNSA-N 300.358 2.759 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F 4170566 JPINVBILMYHHMZ-OAHLLOKOSA-N 315.300 2.903 30 40 DFEB N#CC1(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CCCCC1 106520704 GVNJHUNPRFBJDM-KKUMJFAQSA-N 318.417 2.699 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1 3232832 HNDVXSWJWABLKC-UHFFFAOYSA-N 320.348 2.694 30 40 DFEB C/N=C1/S/C(=C\c2cc(Cl)cc(OC)c2O)C(=O)N1C 59104328 MZJMDKHDYWCJSY-FZBBFINZSA-N 312.778 2.586 30 40 DFEB OCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103538032 INSNDRBNHLKUKX-UHFFFAOYSA-N 308.140 2.854 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)Nc1ccccc1C(C)=O 3374674 UQPQRIIWFCEQTA-UHFFFAOYSA-N 324.336 2.787 30 40 DFEB C=CCNS(=O)(=O)c1cc(C)c(C)cc1Br 11566138 FZYLXHKZGMJQCT-UHFFFAOYSA-N 304.209 2.530 30 40 DFEB CC(=O)c1cccc(OCC(=O)OCc2ccccc2C#N)c1 5229647 OEQKGAMLARXPDI-UHFFFAOYSA-N 309.321 2.883 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1NN=C1C(=O)CC(C)(C)CC1=O 4603648 GALPOZJWMWBOKB-UHFFFAOYSA-N 303.318 2.629 30 40 DFEB N#Cc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1 7923908 JCTLZMBNGWXTIN-UHFFFAOYSA-N 305.337 2.937 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1ccc(C#N)cc1F 69929885 SSWIEYSFLHNZRF-ZWKOTPCHSA-N 315.392 2.673 30 40 DFEB COc1ccc(C[C@@H](C)CN(C)C(=O)c2ccc(C#N)cn2)cc1 95976790 YTFXPGIKIKDPTG-CQSZACIVSA-N 323.396 2.913 30 40 DFEB N#Cc1ccc(N[C@@H]2CCc3nnc(-c4ccccc4)n3C2)nc1 95999426 PWBRVNFGTAVCJS-OAHLLOKOSA-N 316.368 2.639 30 40 DFEB C[C@H](/N=C(/NCCN(C)C1CC1)NC1CC1)c1cccs1 75583400 JRGAQXQKPUPXNK-LBPRGKRZSA-N 306.479 2.601 30 40 DFEB N#Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(n2cccn2)C3)c1 1565520084 DHHHJAKEVMRFQH-HOTGVXAUSA-N 306.369 2.763 30 40 DFEB Cc1ccccc1OCCN1C(=O)/C(=N\O)c2c(C)cccc21 46085116 UXFVMSICLMJRTP-ZPHPHTNESA-N 310.353 2.907 30 40 DFEB C#CC[C@H](CO)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 583651204 IZWILDFQLAPMHH-GFCCVEGCSA-N 315.373 2.631 30 40 DFEB CN(CCCCC#N)C[C@H](c1cccs1)N1CCOCC1 75603885 SBAPMYXEMPQNAB-OAHLLOKOSA-N 307.463 2.747 30 40 DFEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCC1=CCCCC1 11692128 YIBYYEYJCPYFQU-UHFFFAOYSA-N 322.412 2.965 30 40 DFEB Cc1cccc(C(=O)N[C@H](C)C(=O)OCc2cccc(C#N)c2)c1 12779160 MQQMJPYJRMQSDL-CQSZACIVSA-N 322.364 2.728 30 40 DFEB COc1cccc(/C=N\N2CCN(c3ccccc3)CC2)c1O 19825983 WZLYPFKJBWPMCE-RGEXLXHISA-N 311.385 2.557 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 100052271 AXLRTSCFEIFQHV-TYYMPLOCSA-N 306.365 2.883 30 40 DFEB N#Cc1ccc(NC2CCN(C(=O)C3CCCCC3)CC2)nc1 52072921 YCQSBXLLKYAHNE-UHFFFAOYSA-N 312.417 2.936 30 40 DFEB Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cccnc1 382529 YVHYQNLIKYKZLY-UHFFFAOYSA-N 304.353 2.533 30 40 DFEB C=C1[C@H](O)[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)C[C@H](O)CC(C)(C)[C@@H]1[C@H](O)C3 100145203 OUDUFOYDAUOXPD-HVMRACGOSA-N 320.473 2.888 30 40 DFEB COc1ccccc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 3480245 GCXGTFAHRHDMRN-UHFFFAOYSA-N 321.380 2.529 30 40 DFEB CCN(CC)C(=O)CSc1nc2c(c(C)c1C#N)CCC2 9154630 TXZSYUNQTRAEPW-UHFFFAOYSA-N 303.431 2.711 30 40 DFEB N#Cc1c(Cn2ncc(Cl)c(Cl)c2=O)cn2ccccc12 14902336 AHEKLVOSJLXZNC-UHFFFAOYSA-N 319.151 2.723 30 40 DFEB CC(C)(C#N)C(=O)NCCNc1cccc(Br)c1 97048677 XLAWSESRZBNUQD-UHFFFAOYSA-N 310.195 2.527 30 40 DFEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCOCC1 96416858 YEVVINCLLMBBHJ-UHFFFAOYSA-N 315.291 2.743 30 40 DFEB C=CCNC(=O)N(CCOC)Cc1ccc(F)cc1Cl 71884003 MZKCIBNHQGUVLF-UHFFFAOYSA-N 300.761 2.823 30 40 DFEB Cc1ccc(/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)cc1C 71892457 DAXUGBQRLXKDMB-AWEZNQCLSA-N 311.403 2.507 30 40 DFEB N#Cc1c(F)cccc1NCCS(=O)(=O)c1ccccc1 69704212 DURPUSCDOBGSJI-UHFFFAOYSA-N 304.346 2.583 30 40 DFEB CCOc1c(Cl)cc(C/N=C(\N)N(C)C2CC2)cc1OC 195559316 RHVWFQIIVXECML-UHFFFAOYSA-N 311.813 2.656 30 40 DFEB CCn1ccnc1SCCOc1ccc(C#N)cc1OC 96418744 JGUXSVBDGPFNQD-UHFFFAOYSA-N 303.387 2.954 30 40 DFEB COc1cc(C#N)ccc1OCCCC(=O)Nc1ccccn1 40107279 WYTDSSMCTHYEHT-UHFFFAOYSA-N 311.341 2.760 30 40 DFEB N#Cc1ccc(C(=O)c2cccc(CN3CCOCC3)c2)cc1 43210986 KLQDSGABWNYLHP-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB Cc1ccccc1NC(=O)C(=NO)C(=O)Nc1ccccc1C 1410190 YLGYENMULMZZSW-UHFFFAOYSA-N 311.341 2.711 30 40 DFEB CN(/N=C/c1c(-c2ccccc2)nc2ccccn12)C(N)=S 3206789 GCIRXTDXNSHREO-WOJGMQOQSA-N 309.398 2.511 30 40 DFEB Cc1ccc(/N=N/c2c(N)nn3c(N)c(C#N)c(C)nc23)cc1 101477925 ZKADMMXJVPCHQZ-QZQOTICOSA-N 306.333 2.798 30 40 DFEB C=CCN1C[C@H](C(=O)OC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 49582163 IACRGBGBDYCBKO-UKPHBRMFSA-N 310.397 2.857 30 40 DFEB Cc1nc2n(c1C)CCN(Cc1cn3ccccc3c1C#N)C2 65464757 VPYVMRZMAMKDOZ-UHFFFAOYSA-N 305.385 2.640 30 40 DFEB CC(C)CCO[C@H]1CCN(C(=O)NCc2cccc(C#N)c2)C1 83645789 ODUASLMGIGPGLU-KRWDZBQOSA-N 315.417 2.905 30 40 DFEB Cc1cc(CC(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)no1 74220418 CLXQBSIXPFAPNI-DLBZAZTESA-N 309.369 2.824 30 40 DFEB C=C[C@@H](C)NC(=O)[C@H](C)c1c(C)nn(CC(F)(F)F)c1C 95993930 DYLSVOAYUDSKTO-RKDXNWHRSA-N 303.328 2.856 30 40 DFEB Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccccc2)C1=O 408526453 BAOKLMIPMVTNDF-CQSZACIVSA-N 321.336 2.597 30 40 DFEB C[C@H](NC(=O)OC(C)(C)C)[C@H](C#N)N(O)Cc1ccccc1 3849362 RMXAIIKEGNPWLZ-JSGCOSHPSA-N 305.378 2.683 30 40 DFEB biogenic CCCC(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1 35681775 LPWBABVDEDTPBU-NSHDSACASA-N 301.375 2.763 30 40 DFEB CCS[C@@H]1CCCC[C@@H]1N[C@H](C(N)=O)c1ccc(C#N)cc1 225549503 YYMJDBRZKGNWOR-XHSDSOJGSA-N 317.458 2.739 30 40 DFEB CC(=O)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 225784289 BDZRCSFFUWJHAF-UHFFFAOYSA-N 321.547 2.792 30 40 DFEB COC[C@@H]1C[C@H](OC)CN1Cc1ccc(F)c(C#N)c1Cl 583617617 NQTORGIDWHPYCW-RYUDHWBXSA-N 312.772 2.586 30 40 DFEB C=CCN1C(=O)c2ccccc2N[C@@]12C(=O)Nc1c(C)cccc12 41863762 BQRNUODCTWBWEI-LJQANCHMSA-N 319.364 2.854 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C(=O)C[C@]21C 256467854 WQNPFNJXCLHFCU-FIYPYCPBSA-N 310.393 2.736 30 40 DFEB CN(Cc1ccc(C#N)cc1F)[C@@H](CC(N)=O)c1ccccc1 390833888 ONEDFHQYUHMBQI-KRWDZBQOSA-N 311.360 2.746 30 40 DFEB CC(C)[C@@H](CO)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 195563127 PSRDSNODHKLIGU-GOSISDBHSA-N 323.396 2.613 30 40 DFEB Cc1ccccc1CN[C@@H](c1ccc(C#N)cc1)P(=O)(O)O 12949524 ATJLENOAAIVEGN-MRXNPFEDSA-N 316.297 2.833 30 40 DFEB CCOc1ccc(N2C(=O)CN/C2=N\c2ccccc2F)cc1 1360533 OMAYCUIWRGLALI-UHFFFAOYSA-N 313.332 2.848 30 40 DFEB FC(F)C(F)(F)Oc1cccc(/C=N/n2cnnc2S)c1 2789613 ZDWKKGPIPDCZDS-YAXRCOADSA-N 320.271 2.686 30 40 DFEB Cc1ccccc1CN(C)S(=O)(=O)Cc1ccc(C#N)cc1 16728528 PQKIQKGZFCZMSN-UHFFFAOYSA-N 314.410 2.829 30 40 DFEB N#Cc1ccc(C(=O)N2CCC[C@@H](COc3ccncc3)C2)cc1 1775970642 IPXNDVFYGDYPRH-MRXNPFEDSA-N 321.380 2.884 30 40 DFEB C/C(=N/NC(=S)Nc1ccc(C)cc1)c1nc2ncccc2[nH]1 104312767 SLRJSHIDXDIPJC-NHDPSOOVSA-N 324.413 2.977 30 40 DFEB CC/N=C(/NCCCc1nc(C)no1)N[C@H](C)c1ccc(C)o1 95397530 RFWCTUFNVVCVEQ-GFCCVEGCSA-N 319.409 2.528 30 40 DFEB Cc1ccc(F)cc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 6550557 PFKLKOVKOXCAQA-UHFFFAOYSA-N 322.343 2.727 30 40 DFEB C[C@H](OC(=O)c1ccoc1)C(=O)Nc1ccc(C#N)c(Cl)c1 16159126 ATRHCFLTAOGXDM-VIFPVBQESA-N 318.716 2.989 30 40 DFEB COC(=O)[C@H](NCc1cccc(C#N)c1)c1cc(F)ccc1F 69445473 PYPJHPQIHBCCAC-MRXNPFEDSA-N 316.307 2.840 30 40 DFEB Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@@H](C)C#N 75109168 VLGBYECCTMLUGW-JTQLQIEISA-N 300.362 2.625 30 40 DFEB C[C@H]1CN(CCCCNc2cccc(F)c2C#N)C[C@H](C)O1 75109713 QRTWPQJYRVFARR-KBPBESRZSA-N 305.397 2.999 30 40 DFEB O=C(/N=C(\c1ccccc1)N1CCOCC1)c1cccs1 226753092 WNGLLRSQZYIGFL-BMRADRMJSA-N 300.383 2.667 30 40 DFEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)C1 225867573 LOXPAMLTVIZZEA-YDHLFZDLSA-N 302.422 2.603 30 40 DFEB C#CCn1cc(CN(C)C(=O)NC[C@H](C)c2cccc(C)c2)cn1 96476150 FECAYSOBYLSBPW-INIZCTEOSA-N 324.428 2.770 30 40 DFEB C=CCNC(=O)[C@@H]1CCC(=O)N(CC)[C@H]1c1ccc(Cl)cc1 257244413 ILEWOCZKXGOKNF-ZBFHGGJFSA-N 320.820 2.942 30 40 DFEB CCS[C@@H]1CCCC[C@@H]1N[C@@H](C(N)=O)c1ccc(C#N)cc1 252572203 YYMJDBRZKGNWOR-ARFHVFGLSA-N 317.458 2.739 30 40 DFEB CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)C1CCCC1 58245394 CDJYHRJGIOWFAA-UHFFFAOYSA-N 323.400 2.557 30 40 DFEB CN(C)c1ccc(/C=C2\CN(C3CCCCC3)C(=O)C2=O)cc1 1694208 BJYYPMJDEGCSSR-NTCAYCPXSA-N 312.413 2.880 30 40 DFEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccccn1 808049 IHCSWTWSXJNARW-INIZCTEOSA-N 308.337 2.879 30 40 DFEB Cc1c(C(=O)Nc2cccc(C#N)c2)cnn1-c1ccccn1 78415757 VUHDKBDCOFLJFE-UHFFFAOYSA-N 303.325 2.700 30 40 DFEB CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1cccnc1 47564800 APRRMYXACOHSCT-UHFFFAOYSA-N 323.400 2.549 30 40 DFEB N#C[C@H]1c2ccccc2CCN1C(=O)c1ccc([N+](=O)[O-])cc1 3149526 NHVIYDVUKJKDQY-INIZCTEOSA-N 307.309 2.858 30 40 DFEB N#Cc1ccc(OC[C@H](O)CN2CC[C@H](c3ccccc3)C2)cc1 106632894 GFSBHAKNBLJFIT-RBUKOAKNSA-N 322.408 2.787 30 40 DFEB N#CCC[C@@H](C#N)CN1CCN(c2ccc(Cl)cc2)CC1 71832860 ACCXVTAJEVSGBO-AWEZNQCLSA-N 302.809 2.906 30 40 DFEB C=CCn1c(SCCC(=O)OCC)nc2ccccc2c1=O 36644104 ZEQWCXAVEXYQLI-UHFFFAOYSA-N 318.398 2.628 30 40 DFEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN1 952961246 NZDMWZHQENSMKQ-HXUWFJFHSA-N 321.424 2.716 30 40 DFEB COc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1O 136502 GHVKZBULWCGYQG-XMHGGMMESA-N 311.385 2.557 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2/CC(C)(C)OC2(C)C)cc1 5081721 AMCMYEVYCBIMRD-SSZFMOIBSA-N 310.419 2.607 30 40 DFEB C=C(Br)CN1CCN(CCc2ccccc2)CC1 52440089 ACVAREDRSQSGSA-UHFFFAOYSA-N 309.251 2.755 30 40 DFEB N#Cc1cccc(C(=O)NCC2CCN(c3cccnc3)CC2)c1 225654562 FIIFQVDFDOSFBI-UHFFFAOYSA-N 320.396 2.600 30 40 DFEB C[C@H](Oc1ccc(OCc2ccc(F)cc2C#N)cc1)C(N)=O 96429018 JVAAKGHFAQXAMI-NSHDSACASA-N 314.316 2.529 30 40 DFEB Cc1nn(CC(=O)c2ccc3ccccc3c2)c(=O)c(C#N)c1C 40464872 MTDFKYFHQAWRJO-UHFFFAOYSA-N 317.348 2.768 30 40 DFEB C#CC(CC)(CC)NC(=O)/C=C/c1cn(Cc2ccccc2)nn1 8935624 PPKPTQJODMALMO-OUKQBFOZSA-N 322.412 2.648 30 40 DFEB CN(CC(F)(F)F)C(=O)CNc1c(Cl)cccc1C#N 78340126 KLCHMHPEQNHNHS-UHFFFAOYSA-N 305.687 2.644 30 40 DFEB CSC1(CNc2snc(Cl)c2C#N)CCOCC1 78412320 RSICDZMUILJXLX-UHFFFAOYSA-N 303.840 2.992 30 40 DFEB C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cc(OC)ccn1 95397766 IXZQJKUHFKGNQW-UHFFFAOYSA-N 307.353 2.790 30 40 DFEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)C3CC3)cc21 8959563 LKKZCMMJPPXMPE-UHFFFAOYSA-N 314.385 2.973 30 40 DFEB C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1 9801310 FZNNMAGQKGGSEH-ZDUSSCGKSA-N 309.321 2.752 30 40 DFEB COC(=O)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)o1 58250631 QEYJGBDBGNNUKH-HWKANZROSA-N 300.266 2.691 30 40 DFEB C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@@H]12 118917848 OBKBVYFGWVTJCL-NJZYRGKDSA-N 304.430 2.706 30 40 DFEB C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccccc1 57355520 WVNTUOFMHAVZJP-WMZOPIPTSA-N 312.413 2.797 30 40 DFEB N#Cc1ccc(NC[C@H]2CCN(CCOc3ccccc3)C2)nc1 65512161 SEZFYHSDZHECGO-QGZVFWFLSA-N 322.412 2.766 30 40 DFEB Cn1cc(C(=O)/C=C/c2cccc(NC(=O)C(F)(F)F)c2)cn1 68395585 XSENBPOLNPBOKN-AATRIKPKSA-N 323.274 2.817 30 40 DFEB C[C@@H](c1ccccc1)[C@H](CO)NC(=O)Nc1ccc(C#N)cc1 71893118 NDIXWYIUPFKTDN-GUYCJALGSA-N 309.369 2.844 30 40 DFEB CN(C)[C@H](CNc1ccc(C#N)cn1)c1c(F)cccc1F 75139775 PONWFSVZHMIOQT-CQSZACIVSA-N 302.328 2.946 30 40 DFEB C=CCN(CC=C)C(=O)CCNC(=O)c1ccccc1Cl 44790680 YKJUOQHPDSRZAP-UHFFFAOYSA-N 306.793 2.661 30 40 DFEB C=CCC1(C(=O)N2CCC(c3c[nH]nc3C)CC2)CCOCC1 582601639 QCICFZOEXOLIGL-UHFFFAOYSA-N 317.433 2.797 30 40 DFEB CC[C@]12Oc3cc(OC)c(O)c(C)c3[C@@]1(C)C(=O)C(O)=C2C 1772591585 HIKNTYZFJJJXEV-DLBZAZTESA-N 304.342 2.923 30 40 DFEB CCc1n[nH]c(=S)n1/N=C/c1cc(Cl)c(O)c(OC)c1 8182918 RWUKEPXNERIGNP-MKMNVTDBSA-N 312.782 2.753 30 40 DFEB CNc1nc2c(C)cccn2c(=O)c1/C=N/Cc1ccccc1 18164344 RWOZXIGIGUNXAW-UDWIEESQSA-N 306.369 2.664 30 40 DFEB C=CCNC(=O)C(=O)NCCC(c1ccccc1)c1ccccc1 10325802 FNMQEXNCBRQIIH-UHFFFAOYSA-N 322.408 2.627 30 40 DFEB NS(=O)(=O)c1ccc(/C=C/C=C/C(=O)c2ccccc2)cc1 59282017 HUWZFVXNSFIUHG-REZHQCRGSA-N 313.378 2.786 30 40 DFEB CCN(Cc1nc(C2CC2)no1)Cc1ccc(C#N)cc1F 40540160 GVPRLYRMWPCZIY-UHFFFAOYSA-N 300.337 2.980 30 40 DFEB CN(C)c1cc[n+](CC(=O)Nc2ccccc2C(F)(F)F)cc1 4129518 ONEZDSQNKWYKMJ-UHFFFAOYSA-O 324.326 2.698 30 40 DFEB N#Cc1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 4901701 ARHDWGRORYHZGQ-UHFFFAOYSA-N 307.353 2.647 30 40 DFEB CN(C)[C@H]1CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)C1 108526200 WSMBACUGVNHYGW-SFHVURJKSA-N 313.445 2.633 30 40 DFEB N#Cc1ccc(N2CCCN(C(=O)Nc3cccnc3)CC2)cc1 44972788 POAHRPRHBSGFKF-UHFFFAOYSA-N 321.384 2.697 30 40 DFEB Cc1cc(C)cc(C(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)c1 28921682 NHARJMZGUVRLFH-KRWDZBQOSA-N 324.428 2.505 30 40 DFEB C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccc(C)cc2C)C1=O 4488322 DCTMEYMUDRZAON-ZDUSSCGKSA-N 318.398 2.882 30 40 DFEB CCS[C@@H]1CCCC[C@@H]1NCC(=O)N[C@@](C)(C#N)C(C)C 97165586 HWVRAEIZMFVBDQ-LZWOXQAQSA-N 311.495 2.695 30 40 DFEB C[C@@H](c1cccc(F)c1)N1CCN(C[C@H](C#N)CCC#N)CC1 91689748 QCKYKMDVCBTYFY-HOTGVXAUSA-N 314.408 2.948 30 40 DFEB CC(C)(CCCNC(=O)C1(C#N)CCCCC1)C1OCCO1 71905614 SIKCQXUJLALEFI-UHFFFAOYSA-N 308.422 2.756 30 40 DFEB Cc1c(CN[C@H](C)C[C@@H](O)c2ccc(F)cc2)cc(C#N)n1C 95448896 JTNXHTWHGABWDX-KZULUSFZSA-N 315.392 2.946 30 40 DFEB CC(C)CC(=O)Nc1ccc(C(=O)NC2(C#N)CC2)cc1F 76041506 APCCNRXUKNURGZ-UHFFFAOYSA-N 303.337 2.596 30 40 DFEB C=CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1 409144819 GVYFFIXGGMUOSM-SDNWHVSQSA-N 319.382 2.934 30 40 DFEB N#Cc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1 4135050 SAJZAWZXHZIXDO-UHFFFAOYSA-N 305.293 2.656 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@@H]2c2ccccc2)cc1 218054324 YBCNNWKCHORVCA-IXDOHACOSA-N 300.379 2.750 30 40 DFEB N#Cc1ccc(N2C[C@@H]3CN(Cc4ccccc4)C[C@@H]3C2)cn1 280572342 VOBYGNHNXWKLHT-CALCHBBNSA-N 304.397 2.521 30 40 DFEB CC(=O)N[C@@H](C(=O)Nc1ccccc1SCCC#N)C(C)C 95944773 HBGIFXJRQJDNJW-OAHLLOKOSA-N 319.430 2.792 30 40 DFEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc2ncccc2c1 13510743 DGFBRTCJYFKSNG-KEBDBYFISA-N 323.425 2.809 30 40 DFEB O=S1(=O)C=CC(N/N=C/c2cc(Cl)cc(Cl)c2)=C1 1592647 HMXGDBGSXIDOSQ-MKMNVTDBSA-N 303.170 2.700 30 40 DFEB C#CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2ccccc21 100875178 AKVOOEFFQYCVQU-ZZEZOPTASA-N 317.373 2.949 30 40 DFEB N#Cc1ccc(Oc2nc(C(N)=O)cc(-c3ccccc3)n2)cc1 541552 VGUISGRXNSMZGK-UHFFFAOYSA-N 316.320 2.906 30 40 DFEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)c1 112851 HUODRLJPBZFSSP-INIZCTEOSA-N 324.384 2.945 30 40 DFEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1C[C@H](O)C(=O)O2 4802076 ZYMOYLZUEJAWEJ-FCXOMPEDSA-N 316.397 2.561 30 40 DFEB N#Cc1nc2sc(N)c(-c3nc4ccccc4[nH]3)c2nc1C#N 1748302 GHLMNCSITWOCFY-UHFFFAOYSA-N 317.337 2.560 30 40 DFEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccccc2OC(F)F)N1 4247106 JUFMVSPUVBDBEJ-ZDUSSCGKSA-N 308.284 2.649 30 40 DFEB Cc1nc(C(=O)Nc2cccc(C#N)c2)nn1-c1ccc(F)cc1 14117905 ZTGYMXFNYQAXAS-UHFFFAOYSA-N 321.315 2.839 30 40 DFEB N#Cc1cccn(CCOc2ccccc2Br)c1=O 95453954 CNZSPBQFDRPMFB-UHFFFAOYSA-N 319.158 2.561 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)cc1 408709044 OLERJJQCHKZENB-CZUORRHYSA-N 316.401 2.885 30 40 DFEB CN1C(=S)N(/N=C/c2ccccc2)C(=O)[C@H]1c1ccccc1 35681865 GDUVDCZIHKGQPX-GYZOOYGHSA-N 309.394 2.821 30 40 DFEB CC(C)(C)OC(=O)NCc1cnn(Cc2ccccc2C#N)c1 96428985 XHLHIRMACUONEX-UHFFFAOYSA-N 312.373 2.828 30 40 DFEB N#Cc1ccc(N2C[C@@]3(CCN(Cc4ccco4)C3)CC2=O)cc1 96077444 IWBUTMVYVXMQPD-IBGZPJMESA-N 321.380 2.780 30 40 DFEB N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CC=CCC2)CC1 96119302 CBJLXYIQIUESFA-CQSZACIVSA-N 311.385 2.679 30 40 DFEB C=CCN(CC=C)S(=O)(=O)c1ccc(OC)c2ncccc12 32974 WPZXULIAUBAUGW-UHFFFAOYSA-N 318.398 2.606 30 40 DFEB CCO/C(Cn1cncn1)=N/C(=O)Nc1ccc(Cl)cc1 100220136 LJSUKRBTOGQYLP-LDADJPATSA-N 307.741 2.599 30 40 DFEB CC(C)(C#N)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 42127815 NLGMHCJDYISZTH-UHFFFAOYSA-N 311.838 2.595 30 40 DFEB C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12 896235 VJFMSYZSFUWQPZ-YTFOQLDISA-N 310.397 2.870 30 40 DFEB O=C1C=C(O)C=C(O)/C1=C/C=C\C=C\c1c(O)cc(O)cc1O 104047055 DVRDGJBDBGWKTN-AHRIBXHZSA-N 314.293 2.766 30 40 DFEB COCCN1C(=O)C(=O)/C(=C(\C)O)[C@@H]1c1ccc(C(C)C)cc1 108808433 XNKQFTKBNWDSLS-STTHAQSSSA-N 317.385 2.741 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1nccs1)C2 96039600 GCCCHZHBLSOKRI-ZBFHGGJFSA-N 308.447 2.717 30 40 DFEB COC(=O)c1ccccc1CN(C)C(=O)c1cccc(CC#N)c1 76017889 YVZMLUDZHBZFAL-UHFFFAOYSA-N 322.364 2.811 30 40 DFEB N#Cc1ccnc(OC[C@@H]2CCCN(C[C@@H]3CCCCO3)C2)c1 1888834682 DEJMIRTTXHMIOM-SJORKVTESA-N 315.417 2.613 30 40 DFEB N#CCC[C@@H](C#N)CN1CCN(C/C=C/c2ccccc2)CC1 22777189 RYHUDKLKYGMZES-SQUITACLSA-N 308.429 2.761 30 40 DFEB N#Cc1ccccc1-c1ccc(CN2CCC(C(N)=O)CC2)cc1 23622694 LVSVVEKJCNAJFV-UHFFFAOYSA-N 319.408 2.923 30 40 DFEB N#CC1(C(=O)N2CCN(CCc3cccs3)CC2)CCCC1 56302452 YMEGSZXYOZWOHH-UHFFFAOYSA-N 317.458 2.519 30 40 DFEB C=CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccccc1 100186397 IPHBOTWIMLHDTN-GPMSIDNRSA-N 313.397 2.728 30 40 DFEB N#Cc1ccccc1NC(=O)CCN1CCc2ccccc2C1 28842526 DEWONHDTDRWEAV-UHFFFAOYSA-N 305.381 2.945 30 40 DFEB C=CCNCCCOc1ccc(I)cc1 4568361 CNXZQZIDEBSHEE-UHFFFAOYSA-N 317.170 2.836 30 40 DFEB N#Cc1ccccc1S(=O)(=O)Oc1cccc2cccnc12 16089173 GXGVVXQTICFYSE-UHFFFAOYSA-N 310.334 2.874 30 40 DFEB CN(Cc1ccc(C#N)cc1)S(=O)(=O)/C=C/c1ccccc1 7777300 WZTBLCWNSHJOFD-VAWYXSNFSA-N 312.394 2.991 30 40 DFEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(C)s2)n1 7985632 NEHBXQIQGLRKHV-SNVBAGLBSA-N 320.395 2.855 30 40 DFEB N#CCC[C@H](C#N)CN1CCC[C@H](C(=O)N2CCCCCC2)C1 110588716 CURIGNMOTWNJBD-SJORKVTESA-N 316.449 2.545 30 40 DFEB Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)NC1(C#N)CC1 84044556 BKKSNHLKQUOABV-UHFFFAOYSA-N 314.776 2.679 30 40 DFEB N#Cc1cc(N[C@@H]2CCN(CC(F)(F)F)C2)ccc1[N+](=O)[O-] 97144707 BZAOWPFFKXPDTH-LLVKDONJSA-N 314.267 2.515 30 40 DFEB CSc1ccc(C(=O)NCCNc2cccc(F)c2C#N)o1 78998975 ZVUSCGWSQNEXKY-UHFFFAOYSA-N 319.361 2.854 30 40 DFEB C[C@H](CC#N)NS(=O)(=O)Cc1ccc(Cl)cc1Cl 96499972 QEHZTJYFMOXBBX-MRVPVSSYSA-N 307.202 2.715 30 40 DFEB Cc1cccc(OCC(=O)Nc2sccc2C#N)c1[N+](=O)[O-] 96484685 PHEGRHPWRLTDEC-UHFFFAOYSA-N 317.326 2.854 30 40 DFEB C#CCN(Cc1ccc(F)cc1)C(=O)c1cccnc1OCC 60163551 OSIAKMYORWZFDB-UHFFFAOYSA-N 312.344 2.895 30 40 DFEB CC#C[C@@](O)(C(=O)O[C@@H]1C[C@H](C)N(C)C(C)(C)C1)C1CCCC1 5601269 BQMGCDFTZFMGQF-GMBSWORKSA-N 321.461 2.736 30 40 DFEB O=C1CSC(=S)N1/N=C\c1cccc(C(F)(F)F)c1 12728221 XVENJMBRETXAEB-WCSRMQSCSA-N 304.318 2.900 30 40 DFEB Cc1ccc(C(/N=C(\S)NC(=O)c2ccccc2)=N\O)cc1 16291491 CSAJXLRUSZEWAF-UHFFFAOYSA-N 313.382 2.847 30 40 DFEB Cc1nnc(NC[C@H](c2cccs2)N(C)C)c(C#N)c1C 24053563 RQFCVNCSCJMEDI-CYBMUJFWSA-N 301.419 2.741 30 40 DFEB C=CCOc1c(Cl)cc(CNCCCN(C)C)cc1OC 8373830 RRVBAWSPWIXSIY-UHFFFAOYSA-N 312.841 2.955 30 40 DFEB O=C1C=CC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 100487370 UTEKTETVPDDQFA-SSDHTEECSA-N 311.979 2.989 30 40 DFEB C=CCNC(=O)[C@H](C)N1CCC(Nc2ccc(C)cc2)CC1 65594471 GALQHNDJIZPAPH-HNNXBMFYSA-N 301.434 2.562 30 40 DFEB Cn1ccnc1C[C@@H]1CCCN(Cc2ccc(F)cc2C#N)C1 90004114 LRIICVMZGFRQKH-AWEZNQCLSA-N 312.392 2.886 30 40 DFEB C#CCN1CCC(C(=O)Nc2cc(C#N)ccc2NCCC)CC1 81731506 XWMYRXBTLXGNCK-UHFFFAOYSA-N 324.428 2.664 30 40 DFEB C=CCCO[C@H](C)C(=O)N1C[C@@H](C)C(=O)N(C)c2ccccc21 72295548 HRCUJJKCVZQAPI-ZIAGYGMSSA-N 316.401 2.613 30 40 DFEB CC(C)n1cnc(S(=O)(=O)Nc2cc(Cl)ccc2C#N)c1 95940208 YNSQJJQHWAJFKX-UHFFFAOYSA-N 324.793 2.790 30 40 DFEB C[C@@H]1C[C@@H](C)CN(CCNC(=O)Nc2ccc(C#N)cc2)C1 40145650 UIBFOJBHGMADIF-ZIAGYGMSSA-N 300.406 2.658 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CSC[C@H](O)c1ccccc1 58264129 YXKJEMMJXQNMDK-HOCLYGCPSA-N 306.431 2.508 30 40 DFEB N#Cc1ccc(N2CCC(NC(=O)Nc3ccccc3)CC2)cn1 91458493 PHGKQQQCCZZHEE-UHFFFAOYSA-N 321.384 2.744 30 40 DFEB NC(=S)N/N=C/c1ccc(OCc2ccccc2F)cc1 6132930 JBGSQNDEEMABOX-GIJQJNRQSA-N 303.362 2.572 30 40 DFEB CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C 355962 TVJFSLLVWSKAIY-UHFFFAOYSA-N 304.327 2.950 30 40 DFEB Cc1nnc(NCCc2nc3ccc(F)cc3n2C)c(C#N)c1C 71920528 BOSIULACGSNRHH-UHFFFAOYSA-N 324.363 2.646 30 40 DFEB CN(Cc1nccn1CC(F)(F)F)C(=O)c1cccc(C#N)c1 57756907 KAQVVZQYOJCTHF-UHFFFAOYSA-N 322.290 2.589 30 40 DFEB COc1ccc(-c2nc(CN(CCC#N)CCC#N)co2)cc1 95399804 JIMXUBAMNQYZKG-UHFFFAOYSA-N 310.357 2.980 30 40 DFEB N#Cc1ccc(CS(=O)(=O)/N=C(\O)CCc2ccco2)cc1 48508328 XFRMXMUCIYJBRW-UHFFFAOYSA-N 318.354 2.570 30 40 DFEB N#Cc1cccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)c1 14176091 QJORCTCNBWHORD-NVNXTCNLSA-N 319.276 2.811 30 40 DFEB C[C@H]1c2ccc(F)cc2CCN1CC(=O)N[C@@](C)(C#N)C1CC1 96414953 HHLYDWUTAKLTLA-SGTLLEGYSA-N 315.392 2.553 30 40 DFEB N#C[C@@H](NC(=O)[C@@H](C1CC1)N1CCCC1)c1ccc(Cl)cc1 97135178 YVXFATJFMFVVSO-HZPDHXFCSA-N 317.820 2.895 30 40 DFEB C=CCCS(=O)(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1 95433155 VXMBYOMPQRSNKF-GFCCVEGCSA-N 324.229 2.522 30 40 DFEB N#CCSCCCN1CCN([C@@H](C#N)c2ccccc2)CC1 88523953 PETAMFZZZVCXAU-KRWDZBQOSA-N 314.458 2.516 30 40 DFEB COc1cc2c(cc1OC)/C(=N/Nc1ccc(C)cc1)C(=O)N2 43908028 DESCNYUSUBJSLV-UHFFFAOYSA-N 311.341 2.781 30 40 DFEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCC 222979119 GCHBGBVWQMXJSK-CQSZACIVSA-N 318.417 2.515 30 40 DFEB N#Cc1cc(NC(=O)[C@H]2CCCO2)ccc1OC(F)(F)F 282304462 ZIPJEMIJXOYNMI-LLVKDONJSA-N 300.236 2.574 30 40 DFEB C[C@H]1CC(=O)O[C@@]1(N=[N+]=[N-])c1ccc(NN=C(C#N)C#N)cc1 34032113 KWFMPQFMZALWEW-LKFCYVNXSA-N 309.289 2.548 30 40 DFEB in-vitro COc1cc(/C=N\N=C/c2ccc(O)c(OC)c2)ccc1O 16997495 GGQDJSIYHIRXDW-XFQWXJFMSA-N 300.314 2.568 30 40 DFEB CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccccn2)cc1 5823346 HCUURXCDAIVHHP-WOJGMQOQSA-N 324.413 2.577 30 40 DFEB CCN/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1 5597958 AVAMZWRMGQGMIH-UHFFFAOYSA-N 302.399 2.740 30 40 DFEB CC(C)(C)c1ncc(/C=C/C(=O)N[C@]2(C#N)CCSC2)s1 79861005 MGEKKNWVGFVWNR-RGDDUWESSA-N 321.471 2.969 30 40 DFEB N#C[C@H]1C(=O)NC(S)=N[C@H]1c1ccc(Cl)c(Cl)c1 6525272 AJJZEXYYIDQKDR-MUWHJKNJSA-N 300.170 2.590 30 40 DFEB COc1ccc(CN(C)c2nnc(C)c(C)c2C#N)cc1F 24054360 VYXQNNMHXWGVQS-UHFFFAOYSA-N 300.337 2.749 30 40 DFEB N/C(=N\OC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc([N+](=O)[O-])cc1 6926203 KDRVGJUEPSRKHC-UHTWSYAYSA-N 317.345 2.585 30 40 DFEB CC1(C)Cc2c(C#N)c(N)n(C[C@H]3CCCO3)c(=S)c2CO1 9183722 RMJOEXIXFBLHLO-SNVBAGLBSA-N 319.430 2.702 30 40 DFEB N#Cc1ccccc1OCC(=O)N1CCC(c2ccccc2)=N1 9125146 SWVFISMHSQXYJY-UHFFFAOYSA-N 305.337 2.574 30 40 DFEB C=CCNC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 5480596 FVJJXLUUNOARDX-UHFFFAOYSA-N 303.671 2.922 30 40 DFEB CC(C)=CCOc1cccc(C(=O)NC2(C#N)CCOCC2)c1 96426531 NBQAYRSXDSSJGP-UHFFFAOYSA-N 314.385 2.834 30 40 DFEB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2Cl)no1 8256828 OLBJMTZSOWXNIU-SECBINFHSA-N 305.721 2.914 30 40 DFEB C=C(C)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21 70666338 XAAYJDKMSMRAFP-UHFFFAOYSA-N 306.365 2.788 30 40 DFEB biogenic C=CCOc1ccccc1CN/C(=N\C)NCc1ccccn1 95963019 GJLMAKLWMQVXCE-UHFFFAOYSA-N 310.401 2.512 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(-n2cncn2)c1 75142770 BZRTUHNTSLKDQU-UHFFFAOYSA-N 307.269 2.839 30 40 DFEB COc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218093997 HUAYICMMBVPYAJ-ULQDDVLXSA-N 313.378 2.775 30 40 DFEB Cc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C1=C(CCCC1=O)O2 72408126 ZXDOJAZMUPBJDZ-ZDUSSCGKSA-N 314.366 2.671 30 40 DFEB C/N=C(/NCCc1ncc(C)s1)N[C@@H](C)c1ccc(C)o1 89018401 JSKNLFKBVCSHAO-LBPRGKRZSA-N 306.435 2.822 30 40 DFEB CN(CCS(=O)(=O)c1ccc(C#N)cc1)Cc1ccsc1 96448401 DUASWRMEBROMOH-UHFFFAOYSA-N 320.439 2.525 30 40 DFEB COc1cc(CNC(=O)C2(C#N)CCCC2)c2ccccc2n1 96425938 HECPBEPSPPPSBV-UHFFFAOYSA-N 309.369 2.944 30 40 DFEB CNC(=O)[C@@H]1CCC[C@@H]1Nc1cc(C#N)ccc1C(F)(F)F 390835358 LSJQKDCXCKWHRU-PWSUYJOCSA-N 311.307 2.904 30 40 DFEB O=S(=O)(/N=C(\O)C[C@H]1CCCO1)c1ccc(Cl)s1 48461302 VJFMUUFRXJPTMG-SSDOTTSWSA-N 309.796 2.616 30 40 DFEB NCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 147885590 RIMVMWUUFMQFBU-UHFFFAOYSA-N 307.156 2.820 30 40 DFEB CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1 13059605 PMSUATMQJUVWJH-YPMHNXCESA-N 319.430 2.710 30 40 DFEB C#CCn1/c(=N/C(=O)CCC)sc2cc(OC)c(OC)cc21 101035738 XHRUBGBOBPHDNM-MSUUIHNZSA-N 318.398 2.581 30 40 DFEB COc1cc(C(=O)Nc2sccc2C#N)cc(OC)c1OC 127949 ZPQURUGOUGIHAS-UHFFFAOYSA-N 318.354 2.898 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1ccc2noc(-c3ccccc3)c2c1 102389136 YKBLQLNWXCBNHI-AWEZNQCLSA-N 319.320 2.563 30 40 DFEB COC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 240733 BBJRIAYYGQZZBU-CXUHLZMHSA-N 300.270 2.838 30 40 DFEB CCOc1ccc(S(=O)(=O)N/N=C/c2sccc2C)cc1 3526802 ULIJIGLWFXXWFN-XNTDXEJSSA-N 324.427 2.768 30 40 DFEB COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccs2)c1 5408842 PZXNEULCFZWPQP-ZDUSSCGKSA-N 315.350 2.623 30 40 DFEB COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1O 5695140 BUOJJJZNCZSFTM-RQZCQDPDSA-N 312.329 2.732 30 40 DFEB Cc1ccc(CN2CCN(/N=C/c3cccn3C)CC2)c(C)c1 19902403 XLHBGFNIAHRYER-XSFVSMFZSA-N 310.445 2.794 30 40 DFEB CCO/C=C(/C(=O)OCC)C(=O)c1cc(F)c(F)cc1F 38689797 KQKDPROKNKSZOD-VQHVLOKHSA-N 302.248 2.770 30 40 DFEB N#CCN(C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1)C1CC1 58330823 RGYFLFDJHHRCAY-OAHLLOKOSA-N 315.392 2.552 30 40 DFEB CS(=O)(=O)/N=C(\O)C1(c2cccc(C(F)(F)F)c2)CC1 67600064 ZXGLJFWAUNADOB-UHFFFAOYSA-N 307.293 2.653 30 40 DFEB Cc1nn(C)c(Cl)c1[C@H]1CCCN1c1ncccc1C#N 72276544 XCPILBDXPSDCGP-GFCCVEGCSA-N 301.781 2.990 30 40 DFEB Cn1ccnc1C[C@H]1CCCN(Cc2cc(F)ccc2C#N)C1 90004101 UVOSXNLLSUMADN-CQSZACIVSA-N 312.392 2.886 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(CCN1CCCCC1)C2 96065031 BVYKXXWHWQIMRL-RTBURBONSA-N 322.493 2.546 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NC[C@H]2CCCS2(=O)=O)c1 97163621 GTDZATGHWYXULC-SNVBAGLBSA-N 318.320 2.566 30 40 DFEB CC[C@H]1CCC[C@H](NC(=O)C(=O)Nc2sccc2C#N)C1 97164804 JUNGXGOFACUMIG-JQWIXIFHSA-N 305.403 2.643 30 40 DFEB CC1=CC(=O)/C(=C\Nc2ccccc2Br)C(=O)O1 102493852 WNWJJENMYSRDMZ-VQHVLOKHSA-N 308.131 2.775 30 40 DFEB Cc1nc(N2CCCC[C@H]2c2nnc[nH]2)c(Cl)cc1C#N 295036843 WFFYTPYESMZASB-LBPRGKRZSA-N 302.769 2.765 30 40 DFEB CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 1331077 BBLMWNRDFUEGRR-UHFFFAOYSA-N 300.339 2.559 30 40 DFEB CCc1nc(C#N)c(N/N=C/c2coc3ccc(C)cc3c2=O)o1 26841357 UMXLWYBBMQRURP-UFWORHAWSA-N 322.324 2.970 30 40 DFEB N#Cc1c(Cl)nsc1N[C@H]1CCCN(c2ncccn2)C1 44976701 QYDMBCBJMXUNLE-VIFPVBQESA-N 320.809 2.539 30 40 DFEB N#CCCN(CCC#N)C(=O)CCCOCCc1ccccc1 58392710 RRJMEBARWDCPNH-UHFFFAOYSA-N 313.401 2.682 30 40 DFEB C[C@H]1CN(C(C)(C)CNCc2ccc(C#N)cc2)C[C@@H](C)O1 48314399 FNILTKBVZXXQMC-GASCZTMLSA-N 301.434 2.536 30 40 DFEB C=CCNc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1 9154983 YBLPHSYZJFBILK-UHFFFAOYSA-N 323.443 2.658 30 40 DFEB Cc1ccc(C)c(N/N=C/Cc2nnnn2-c2ccccc2)c1 5379943 ZXHFSFLIGRWAGB-WOJGMQOQSA-N 306.373 2.920 30 40 DFEB CN(N=O)C1=C(NC2CCCCC2)C(=O)c2ccccc2C1=O 19997191 QKVXPISYSQXMSA-UHFFFAOYSA-N 313.357 2.813 30 40 DFEB N#Cc1ccsc1NC(=O)c1ccnc(OCC(F)F)c1 95443778 YXKIOMZSPIBASE-UHFFFAOYSA-N 309.297 2.911 30 40 DFEB COc1ccc([N+](=O)[O-])c(C(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)c1 95441872 IHGAYHNVEJGUMW-BZNIZROVSA-N 317.345 2.806 30 40 DFEB C[C@@H](NCc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1 95987838 KECACXHFWSZDCQ-CQSZACIVSA-N 303.369 2.990 30 40 DFEB N#Cc1nc(N2CCC(OC3CCOCC3)CC2)ccc1Cl 76019639 STADVBDSRKKHCM-UHFFFAOYSA-N 321.808 2.771 30 40 DFEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2cccnc2)S1 35648044 DNGWHQGKFCUNQZ-NTEUORMPSA-N 311.366 2.982 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(O[C@H](C)CC)cc2)C1=O 409128731 KTHXZIOLTFBCRD-PKVLTRFUSA-N 300.358 2.943 30 40 DFEB C=CCN1CCC(NC(=O)c2ccc(Br)cc2)CC1 96182310 OGVHELJVFYGXPA-UHFFFAOYSA-N 323.234 2.829 30 40 DFEB C/C(=C\C(=O)C[C@@]1(O)C(=O)Nc2ccccc21)c1ccccc1 96191627 WBCZOAGZIIMCAS-BPOBUFBUSA-N 307.349 2.889 30 40 DFEB C=CCSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1 9691950 RQIHZUWBEPTOFN-UHFFFAOYSA-N 302.334 2.938 30 40 DFEB O=C1CS/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1 100456667 MTOYETQLSOTTPO-NXVVXOECSA-N 300.339 2.865 30 40 DFEB CN(C)C(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2C#N)c1 32923600 ULKPQUIBFFCMFT-UHFFFAOYSA-N 311.297 2.961 30 40 DFEB CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccccn2)s1 1348844 WYTHKHHDOCOZQT-UHFFFAOYSA-N 321.365 2.748 30 40 DFEB C=CCN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C1CCCC1 55801461 QICJNJBCLCZNIQ-AWEZNQCLSA-N 304.434 2.735 30 40 DFEB CCc1ccc(NC(=O)[C@@H](C#N)C(=O)c2cnc(C)s2)cc1 102765618 YCARDTGJBJEUCJ-ZDUSSCGKSA-N 313.382 2.975 30 40 DFEB N#Cc1ccc(Sc2nnc(N3CCCCC3)s2)nc1 58250647 SELHAJKJZZMVCU-UHFFFAOYSA-N 303.416 2.946 30 40 DFEB O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NC1CCCCCC1 3301148 NKQSLIHINGREGE-GZTJUZNOSA-N 319.361 2.784 30 40 DFEB CCn1ccnc1S[C@H](C)C(=O)NC1(C#N)CCCCC1 11890275 JLZMMQKTKPUVGW-GFCCVEGCSA-N 306.435 2.726 30 40 DFEB CN(Cc1ccc(F)cc1F)S(=O)(=O)c1ccccc1C#N 12861133 LFPVRCVJUBUUAA-UHFFFAOYSA-N 322.336 2.657 30 40 DFEB CCOc1ccc(Cn2c(C)nnc2-c2cccc(C#N)c2)nc1 89269783 MXOWKOKCLAGGJT-UHFFFAOYSA-N 319.368 2.967 30 40 DFEB O=C1Nc2ccc(C(F)(F)F)cc2/C1=N/Nc1ccccn1 223747888 MJKJXTSKAMNMEE-UHFFFAOYSA-N 306.247 2.869 30 40 DFEB CN1C(=O)/C(=N\N=c2\sc3ccccc3n2C)c2ccccc21 12566909 BBSVRGUVFHLZSC-KRFFEMNTSA-N 322.393 2.521 30 40 DFEB N/C(=N\C(=O)c1ccc(F)cc1)NCCc1c[nH]c2ccccc12 13132558 MZVZJQXBZOVMFZ-UHFFFAOYSA-N 324.359 2.594 30 40 DFEB N#Cc1cccnc1NCCOC(=O)c1nccc2ccccc12 73294950 AAPLMFJGNLSDNZ-UHFFFAOYSA-N 318.336 2.770 30 40 DFEB CNc1nc(CNC(=O)Nc2ccc(F)cc2C#N)cs1 79063453 FQWZNZOVFLVATI-UHFFFAOYSA-N 305.338 2.517 30 40 DFEB N#Cc1cccc(NC(=O)CCCNC(=O)c2cccs2)c1 11372136 CPAZDUFMKGNNJD-UHFFFAOYSA-N 313.382 2.768 30 40 DFEB O=c1[nH]nc(CCN/N=C/C=C/c2ccccc2)c2ccccc12 6448628 XHVJZXDURBKUAF-PDVUDHOGSA-N 318.380 2.754 30 40 DFEB N#Cc1ccccc1OCc1nc(N)nc(Nc2ccccc2)n1 5702128 SVGJYLRSDUYMJC-UHFFFAOYSA-N 318.340 2.648 30 40 DFEB O=C(/C=C/N1CCN(C/C=C/c2ccccc2)CC1)C(F)(F)F 25158127 FRKNZAZYQUFDBI-DAAQNPAKSA-N 324.346 2.963 30 40 DFEB Cn1cc(-c2ncc(C(=O)OCC#Cc3ccccc3)s2)cn1 84318875 XNEACMZGSCJUAR-UHFFFAOYSA-N 323.377 2.752 30 40 DFEB Cc1ccc(NC(=O)NC(=O)COc2ccccc2C#N)cc1C 8735110 KUOVWYAKXFGMDR-UHFFFAOYSA-N 323.352 2.902 30 40 DFEB N#Cc1ccncc1N[C@@H]1CCN(C(=O)CCc2ccccc2)C1 95990007 PPNSGUJUTKWOLS-QGZVFWFLSA-N 320.396 2.599 30 40 DFEB Cc1ccc(-c2ccc(/C=N\NC(=N)N)o2)c(Br)c1 34903967 RZBCZFGPSPQBTM-IDUWFGFVSA-N 321.178 2.834 30 40 DFEB COc1ccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)cc1 225884539 LYPWWXTUSIOABN-UHFFFAOYSA-N 323.356 2.525 30 40 DFEB C=C(C)COCCNC[C@H](O)Cc1ccc(C(F)(F)F)cc1 569686370 GLAVAIHBDZBTBG-OAHLLOKOSA-N 317.351 2.791 30 40 DFEB Cc1c(CNCCCSc2nccs2)cc(C#N)n1C 84044651 NUQLFYLAWIAGMC-UHFFFAOYSA-N 306.460 2.934 30 40 DFEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1ccc(F)c(F)c1)CCO2 2055745845 HQTVRJMEDABSFD-ZACQAIPSSA-N 309.356 2.899 30 40 DFEB CCN(CC)C1=C(Cl)C(=O)C(N(CC)CC)=C(Cl)C1=O 1737548 OQOOCJFEYRUERJ-UHFFFAOYSA-N 319.232 2.723 30 40 DFEB CC(=O)C1=C(NC(=O)C(Cl)(Cl)Cl)C[C@H]2[C@@H]1C2(C)C 4025416 CDDJPNMIMKXUFL-RCOVLWMOSA-N 310.608 2.992 30 40 DFEB biogenic O=C1[C@@H]2[C@@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@@H]2C12CC2 4474991 XIHCHANVPWTXJU-VNCAGLFASA-N 318.376 2.883 30 40 DFEB N#Cc1nc(C2CC2)oc1N1CCN(CCc2ccccc2)CC1 47461889 UTHZMCTYDZIWCM-UHFFFAOYSA-N 322.412 2.788 30 40 DFEB Cc1ncc(CN2CC[C@@H](CNc3ccc(C#N)cn3)C2)s1 65549656 FVFRMMBOOBGLTI-AWEZNQCLSA-N 313.430 2.652 30 40 DFEB COc1cccc(N2CC[C@@H](CNc3ccc(C#N)cn3)C2)c1 69488911 OOUPUJUUVXEDIB-HNNXBMFYSA-N 308.385 2.900 30 40 DFEB C=CCCC(=O)N1CCC(Oc2cnc3ccccc3n2)CC1 90678249 RYBLPWJOWNTYAL-UHFFFAOYSA-N 311.385 2.966 30 40 DFEB N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@@H](OCCO)C1 95965307 IOTXHMAJUCPJPA-CYBMUJFWSA-N 314.307 2.555 30 40 DFEB CC(=O)c1ccc(N(CCC#N)C[C@@H]2CCOC2)c([N+](=O)[O-])c1 95974217 QHCQEPBJIGSMSB-ZDUSSCGKSA-N 317.345 2.554 30 40 DFEB CSC1=N[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N1 107922659 NZAGPCMQVKVSJP-HNNXBMFYSA-N 303.431 2.979 30 40 DFEB COc1ccc(CN(C)c2nc3ccccn3c2C#N)cc1O 195576776 YBMXUYVKQWOXTF-UHFFFAOYSA-N 308.341 2.557 30 40 DFEB C[C@H]1CN(S(=O)(=O)CCCC#N)CC[C@H]1c1ccccc1 245316681 KDRIKDRSNHRBRV-GOEBONIOSA-N 306.431 2.746 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1cc(F)ncc1F)C2 1614936663 FXVFKKSAYCZUPX-KRWDZBQOSA-N 321.371 2.616 30 40 DFEB N#CC1(NC(=O)c2ccc(N3CCCC3)c(F)c2)CCCC1 78796474 AUIXKJICZNBPND-UHFFFAOYSA-N 301.365 2.992 30 40 DFEB Cc1nccc(/C(O)=N/c2nc(-c3ccc(C)s3)n[nH]2)n1 58267932 MFNIOHDJOYCBFC-UHFFFAOYSA-N 300.347 2.576 30 40 DFEB CN(C)c1ccc(/C=[N+](\[O-])[C@@H]2SC(=S)N(C)C2(C)C)cc1 2260562 RWYBCMBCDOFZJB-CCOVPTLTSA-N 323.487 2.750 30 40 DFEB N#Cc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1 11372387 DYRGNDCYVNHGIE-UHFFFAOYSA-N 313.382 2.768 30 40 DFEB CCn1cnnc1[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 95460829 LEOOWYZVSITXBJ-AWEZNQCLSA-N 324.388 2.581 30 40 DFEB CC(=C/c1ccccc1)/C=N/Nc1ccc(S(N)(=O)=O)cc1 3524989 JDBNLBMTPVIQSR-APKIYPECSA-N 315.398 2.835 30 40 DFEB CCN(CC(=O)Nc1ccccc1OC(F)F)C[C@@H](C)C#N 49982554 JPFHJNRCADJREJ-NSHDSACASA-N 311.332 2.708 30 40 DFEB CN(C(=O)COc1ccc([N+](=O)[O-])cc1)C1(C#N)CCCCC1 5216449 KHOXDWIFFHQRCM-UHFFFAOYSA-N 317.345 2.658 30 40 DFEB COc1cccc(/C=N/Nc2cccc(C(=O)O)c2)c1OC 6673765 XNOOQYPMTNBREQ-LICLKQGHSA-N 300.314 2.848 30 40 DFEB N#Cc1cccc(C(=O)NC[C@H](O)c2ccccc2Cl)c1 72294099 AWAHKTYBAABGKM-HNNXBMFYSA-N 300.745 2.675 30 40 DFEB COC(=O)[C@H]1CCCCC[C@H]1NC(=O)c1cccc(CC#N)c1 89396571 FJKMLDOMUXOFKY-JKSUJKDBSA-N 314.385 2.604 30 40 DFEB COc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1 310011002 YZVDMPPSYDABMZ-UHFFFAOYSA-N 318.100 2.893 30 40 DFEB C[Si](C)(C)C1=CC[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1=O 195752735 PLRYSSFLBUXGTR-TZMCWYRMSA-N 313.429 2.569 30 40 DFEB C[C@H](N[C@@H]1CCN(C(=O)C2CC2)C[C@H]1C)c1ccc(C#N)cc1 78896969 IRTYWSFLWHIOIS-QWQRMKEZSA-N 311.429 2.856 30 40 DFEB COc1ccc(C(=O)/C=C2\Nc3ccccc3NC2=O)cc1OC 5611771 QQUPVEKUPZRDPB-UVTDQMKNSA-N 324.336 2.835 30 40 DFEB Cc1ccc(N/C(S)=N/CCCN2CCOCC2)cc1C 13658802 SZAOSWSGSOQHGI-UHFFFAOYSA-N 307.463 2.723 30 40 DFEB COc1ccc(Oc2ccc(CC/N=C(/N)N(C)C)cc2)cc1 162895351 OLWSVFKNAWZJGR-UHFFFAOYSA-N 313.401 2.906 30 40 DFEB N#CC1(C#N)[C@H]2CCCC[C@]23OC(=N)[C@@]1(C#N)[C@H](c1ccco1)O3 4807591 VEZFHWQYKDHODL-GFOFROLCSA-N 322.324 2.788 30 40 DFEB CCc1ccc(NC(=O)[C@H](C#N)C(=O)c2cnc(C)s2)cc1 102765620 YCARDTGJBJEUCJ-CYBMUJFWSA-N 313.382 2.975 30 40 DFEB CCOC(=O)C[C@H](C/C(=N/O)c1cccnc1)c1cccnc1 22059106 MINGRBTUTYVZIR-VHAMKEJYSA-N 313.357 2.782 30 40 DFEB in-vitro C[C@H]1CCC[C@H](C)N1C(=O)CO/N=C(/N)c1ccc(Cl)cc1 29465210 LMXIILLLUNYAQB-RYUDHWBXSA-N 323.824 2.766 30 40 DFEB N#Cc1ccccc1Cn1cc(C(N)=O)c(-c2ccccc2)n1 71185594 FMXKBWREWGELHM-UHFFFAOYSA-N 302.337 2.569 30 40 DFEB C=CCNC(=O)c1ccc(N[C@@H]2CCO[C@H]2c2ccccc2)nc1 84638147 ANDSMPAZQZUZSR-AEFFLSMTSA-N 323.396 2.940 30 40 DFEB CCn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccncc1 66238969 FKAFKMJLHACXKM-GFCCVEGCSA-N 312.402 2.896 30 40 DFEB CC(C)/N=C(/S)N/N=C/c1cc(Br)ccc1O 8694131 QDDHNSOBCFFRNK-AWNIVKPZSA-N 316.224 2.772 30 40 DFEB Cc1nn(CC(F)(F)F)c(C)c1[C@@H](C)C(=O)N[C@H](C)CC#N 97047252 OTNGSRNISWYNAM-RKDXNWHRSA-N 316.327 2.584 30 40 DFEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3C)S2)cc1 35647116 RDJQTJPRRSEYNX-UVTDQMKNSA-N 313.382 2.925 30 40 DFEB C[C@H](C1CC1)N(CCC#N)S(=O)(=O)c1ccc(F)cc1F 69601980 NVRFVMMYZOUKQE-SNVBAGLBSA-N 314.357 2.668 30 40 DFEB N#CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1 5483637 CUGVEYMDDRNOIF-CQSZACIVSA-N 324.361 2.850 30 40 DFEB Cc1cnc(N(C)[C@H]2CCCN(Cc3cccc(C#N)c3)C2)nc1 1889116980 PVEPHKNNDJJQAB-SFHVURJKSA-N 321.428 2.758 30 40 DFEB COc1cccc(C(=O)NCCNc2cccc(F)c2C#N)c1 47341511 SKXSFJQNZSGLGR-UHFFFAOYSA-N 313.332 2.548 30 40 DFEB CC/C(=N\N1CCN(c2ccccn2)CC1)c1ccc(O)cc1 4872662 CGXJXJOGGPVYRM-LVZFUZTISA-N 310.401 2.724 30 40 DFEB C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C#N)cc1F 8268728 BLNQVQIMUBSWSZ-XHDPSFHLSA-N 318.348 2.549 30 40 DFEB C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2 106911755 RCLUKKPKOGICQB-USXIJHARSA-N 316.376 2.538 30 40 DFEB CS(=O)(=O)c1ccc2nc(-c3ccc(C#N)cc3F)[nH]c2c1 95442599 WUBQKSIWKKQNCH-UHFFFAOYSA-N 315.329 2.644 30 40 DFEB C#CCN1CCC(C(=O)NCC2C3CC4CC(C3)CC2C4)CC1 95979051 YVVHHDKRNIDHCG-UHFFFAOYSA-N 314.473 2.520 30 40 DFEB CN(C(=O)OC(C)(C)C)C1CCN(c2cc(C#N)ccn2)CC1 72203340 MLCZWZVIGGZVRS-UHFFFAOYSA-N 316.405 2.789 30 40 DFEB C=CCOC(=O)N1CCCC[C@@H]1/C=N/[S@@](=O)C(C)(C)C 212414904 DWPGWDFDPRCYPN-MDKDGUMISA-N 300.424 2.697 30 40 DFEB C=CCOc1c(C)cc(I)cc1C(=O)O 225279185 ABYIYUJZIQNHRC-UHFFFAOYSA-N 318.110 2.863 30 40 DFEB CN(C1(C#N)CCC1)S(=O)(=O)c1c(F)cccc1Cl 153549436 GDOMYNZCBGJVPH-UHFFFAOYSA-N 302.758 2.546 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)CCc1ccc[nH]1)C2 1565554698 DPOFDQOANUQGGE-GOSISDBHSA-N 301.434 2.590 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)nc1 36646681 IKAIELGBOMITTR-UHFFFAOYSA-N 312.417 2.572 30 40 DFEB COC(=O)CSc1nc2c(c(-c3ccco3)c1C#N)CCC2 552181 HUKIFZUQVRNKCH-UHFFFAOYSA-N 314.366 2.967 30 40 DFEB C=CCNc1nc(C(=O)OCC(=O)c2ccc(F)cc2)cs1 3601528 ZUSFDCHNAAIMSK-UHFFFAOYSA-N 320.345 2.920 30 40 DFEB Cc1ccc(/C=N\NC(=N)C(=N)N/N=C/c2ccc(C)cc2)cc1 104368575 CHDRVRUKPRQMLW-ZCJKAFFOSA-N 320.400 2.805 30 40 DFEB CS(=O)(=O)Nc1cccc2c1CCCN2CCCCC#N 58155643 MFEMEUKHXCZTLM-UHFFFAOYSA-N 307.419 2.505 30 40 DFEB Cn1ccnc1[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1 29068003 MHSUOOACPNCWPA-QGZVFWFLSA-N 316.364 2.811 30 40 DFEB C/C(=C\C(=O)C(F)(F)F)N1CCN(Cc2ccccc2)CC1 13148080 BBZASAQTRJSAKX-ACCUITESSA-N 312.335 2.839 30 40 DFEB Cc1nnc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)s1 7193007 YMBKEJBSROXGGO-VIFPVBQESA-N 310.448 2.670 30 40 DFEB C=CCSc1nnc(NC(=O)c2ccc3[nH]cnc3c2)s1 8718772 OWXYUOBXKAXNJU-UHFFFAOYSA-N 317.399 2.945 30 40 DFEB Cc1ccn(Cc2ncc(-c3ccccc3F)o2)c(=O)c1C#N 122032642 PYQOCWOWGUOYLK-UHFFFAOYSA-N 309.300 2.871 30 40 DFEB N#Cc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c([N+](=O)[O-])c1 78406554 VIFLZCSWORNPEC-UHFFFAOYSA-N 315.236 2.755 30 40 DFEB COc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(=O)(=O)c2ccccc2)cc1 252515181 HUAYICMMBVPYAJ-BRWVUGGUSA-N 313.378 2.775 30 40 DFEB CCCCC(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2 4275210 HHJCUQCPTSGFET-UHFFFAOYSA-N 305.403 2.653 30 40 DFEB CN1CCc2cc3c(c4c2[C@@H]1CC41CCC(=NO)CC1)OCO3 343996 QSAYUFLRSCGDQM-FVRDMJKUSA-N 314.385 2.990 30 40 DFEB biogenic COc1cc(NC(=O)COc2ccc(C#N)cc2)cc(OC)c1 3606465 BZEDIHPTSDOYQM-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB Cc1ccc(N/N=C2\CS(=O)(=O)N(C)c3ccsc32)cc1 4013703 FBTLHIHBOZOGFC-FOWTUZBSSA-N 321.427 2.652 30 40 DFEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3C)S2)cc1 5376788 RDJQTJPRRSEYNX-GXDHUFHOSA-N 313.382 2.925 30 40 DFEB CCN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1C#N 8777124 WLJNFYOFQSLFAR-UHFFFAOYSA-N 304.346 2.913 30 40 DFEB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccc(C#N)c1 12975144 SOUGNMQCMSLZRO-BETUJISGSA-N 300.358 2.505 30 40 DFEB COCc1cc(C)nc(N/N=C\c2ccc(C(=O)O)cc2)c1C#N 30902174 IXWBLYAJLNVIBG-OCKHKDLRSA-N 324.340 2.552 30 40 DFEB C=CCNC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1 35290031 BHWBODARAYDDKF-ZDUSSCGKSA-N 307.781 2.639 30 40 DFEB N#Cc1cccc(NS(=O)(=O)c2c(F)cc(F)cc2F)c1 37909018 QVRUIYMCZHMKCH-UHFFFAOYSA-N 312.272 2.776 30 40 DFEB C#CCN(C(=O)NCCc1ccccn1)[C@@H]1CCc2ccccc21 69420027 SPEQLLFAHOLXKL-LJQANCHMSA-N 319.408 2.956 30 40 DFEB N#Cc1cccnc1N1CCc2[nH]nc(Cc3cccs3)c2C1 82039298 HYNUPWLUYCVICY-UHFFFAOYSA-N 321.409 2.891 30 40 DFEB C/N=C(/NCc1cccc(NC(C)=O)c1)NC1CCCCC1 95350510 SHLQAOKPCRPLHO-UHFFFAOYSA-N 302.422 2.643 30 40 DFEB Cc1c(CN[C@H](C(=O)OC(C)(C)C)C(C)C)cc(C#N)n1C 95415847 GQFCFUMAECSOLL-HNNXBMFYSA-N 305.422 2.661 30 40 DFEB C#CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1 521396476 TZRVYHDWUGBXGB-UHFFFAOYSA-N 319.788 2.987 30 40 DFEB N#Cc1cncc(N2CCc3c(cccc3C(F)(F)F)C2)n1 528187797 VXILLOWTLISCQH-UHFFFAOYSA-N 304.275 2.930 30 40 DFEB C=CCSc1nnc2c(=O)n(-c3ccc(C)cc3C)ccn12 2298098551 IHYJYGXOLDLUNW-UHFFFAOYSA-N 312.398 2.775 30 40 DFEB C=C(C)CNC(=S)N(C)CCc1ccc(OC)c(OC)c1 6330641 GIEQOZLCKDAAOL-UHFFFAOYSA-N 308.447 2.629 30 40 DFEB C=C1[C@H](O)[C@]23C[C@H](O)[C@H]4C(C)(C)C[C@H](O)C[C@]4(C)[C@H]2CC[C@@H]1C3 100145208 OUDUFOYDAUOXPD-RUPWBREFSA-N 320.473 2.888 30 40 DFEB CC[C@]1(C)NC(=O)N(/N=C/c2cc(C)n(CC(C)C)c2C)C1=O 3528427 UHZPWUCFUFPTHG-WENWWWKYSA-N 318.421 2.815 30 40 DFEB N#Cc1ccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1 4691079 DBOKHAGTOQSMPR-NVNXTCNLSA-N 319.276 2.811 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCc2ccccc2C)cc1 408709436 SWIVXTFJWHCJKA-UHFFFAOYSA-N 324.380 2.815 30 40 DFEB N#Cc1nc(NCCCNC(=O)c2ccccc2)ccc1Cl 67370875 JONTVOYNJJEERV-UHFFFAOYSA-N 314.776 2.839 30 40 DFEB N#Cc1ccccc1OCC(=O)N[C@H]1CCOc2ccccc21 7215540 NBEWEMKLVHGEHN-HNNXBMFYSA-N 308.337 2.577 30 40 DFEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(F)c1 20637784 FJGPJDIGSSNRJP-DOMZBBRYSA-N 306.300 2.857 30 40 DFEB CCN(CCC#N)C(=O)Cc1ccc(OC(F)(F)F)cc1 72255156 DURAJGMPHVQGTM-UHFFFAOYSA-N 300.280 2.890 30 40 DFEB CCO[C@](C)(CC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225817723 YPOLOBYGDHUYQJ-MRXNPFEDSA-N 304.346 2.627 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc(OC)ccc2OC)C1=O 1146637 OAZHADYXQYPWTN-UKTHLTGXSA-N 305.355 2.926 30 40 DFEB CC[C@@H](CC#N)NC(=O)Nc1cc(C#N)ccc1OC(F)F 157370321 SIQBKJNJGPQBIM-JTQLQIEISA-N 308.288 2.973 30 40 DFEB O=C(C[n+]1ccc2ccccc2c1)c1ccc2c(c1)OCCO2 2647854 RVIBWKHXNDYAQP-UHFFFAOYSA-N 306.341 2.781 30 40 DFEB Cc1cccc(OCCN2C(=O)/C(=N/O)c3cc(C)ccc32)c1 100756119 LPECCQYSZHGMHK-HTXNQAPBSA-N 310.353 2.907 30 40 DFEB N#Cc1c(SCCO)nc(N2CCCC2)c2c1CCCC2 20573595 OUMKNBOCGPGJMX-UHFFFAOYSA-N 303.431 2.517 30 40 DFEB COc1cc(/C=C/c2nc(C(=O)O)ccc2C#N)cc(OC)c1 32922432 NBXUQQIABHGHSO-HWKANZROSA-N 310.309 2.839 30 40 DFEB C#CC(CC)(CC)NC(=O)CCNC(=O)c1ccccc1Cl 32994427 HSAGJAODOKIZSW-UHFFFAOYSA-N 320.820 2.768 30 40 DFEB CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccco2)cc1 6196224 PHROCYSZAWVLLY-AWEZNQCLSA-N 313.309 2.544 30 40 DFEB C=CCNCc1ccc(OCC(=O)NC(C)(C)C)c(OCC)c1 8254406 CXWQKMCERKGBIA-UHFFFAOYSA-N 320.433 2.654 30 40 DFEB C#CCNC(=O)c1cc(-c2ccccc2F)nc2onc(C)c12 26261088 LTPIGQOURRKSEL-UHFFFAOYSA-N 309.300 2.700 30 40 DFEB N#CC1(NC(=O)c2ccc(-c3nc(C4CC4)n[nH]3)cc2)CCC1 95407888 FTDFQFKIGKYWCU-UHFFFAOYSA-N 307.357 2.525 30 40 DFEB C=CCNC(=O)CSc1nnc2cc(C)c3ccccc3n12 3495918 NOCQJOGEEHVENY-UHFFFAOYSA-N 312.398 2.585 30 40 DFEB O=C1/C(=N\Nc2nc3ccccc3[nH]2)c2cccc3c2N1CCC3 13759087 CMGZENYNQUAORY-QNGOZBTKSA-N 317.352 2.672 30 40 DFEB COC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 5218247 FAIIUDAIBJXQCJ-ZSOIEALJSA-N 316.334 2.916 30 40 DFEB CC(=O)O[C@H](C)CC#CCN1CCC[C@@H](c2cccnc2)C1 8652149 MNPCGWBLPYYWKD-CRAIPNDOSA-N 300.402 2.606 30 40 DFEB CCn1nc(Cc2ccc(Br)cc2)c(C#N)c1N 225830028 PFMIXHZWCBWPLE-UHFFFAOYSA-N 305.179 2.710 30 40 DFEB CC(C)(C)OC(=O)N1CC[C@@]2(c3cccc([N+](=O)[O-])c3)O[C@H]2C1 146992678 GKZOGRFVJHSDBV-BBRMVZONSA-N 320.345 2.830 30 40 DFEB O=C1/C(=N\Nc2ccccc2)C=Nc2nn(-c3ccccc3)nc21 96319116 IQNKEQHRUXPASR-ZHZULCJRSA-N 316.324 2.634 30 40 DFEB C=C(Cl)CN1CCC[C@@H]([C@@H](C)NC(=O)NC(C)(C)C)C1 71915924 BUHBIWCJLCVYGB-CHWSQXEVSA-N 301.862 2.937 30 40 DFEB CC1(C)OB(c2ccc3[nH]nc(C(F)(F)F)c3c2)OC1(C)C 396139321 RVEHHNXZYWVDKI-UHFFFAOYSA-N 312.100 2.881 30 40 DFEB N#Cc1ccnc(OCC2CCN(Cc3cccnc3)CC2)c1 1849203799 LGNISNIXNSMINJ-UHFFFAOYSA-N 308.385 2.639 30 40 DFEB COc1cccc([C@@H]2NC(=O)C(=O)/C2=C(/O)c2ccc(C)cc2)c1 102598652 FCAASMMTAQVMPQ-UYTDBDHRSA-N 323.348 2.713 30 40 DFEB C[C@@H](CNC(=O)c1cccc(C#N)c1)N1CCc2ccccc21 33055677 QSFOBBVMAHQRKX-AWEZNQCLSA-N 305.381 2.739 30 40 DFEB COc1ccc(CNc2c(C#N)c(C(F)(F)F)nn2C)cc1 3052752 GLONGIWRTNOAHE-UHFFFAOYSA-N 310.279 2.931 30 40 DFEB C/C(=C\C(=O)[C@H](C#N)C(=O)NC(C)C)c1ccccc1Cl 104069332 PDGJTVBEWOVCLS-YKWSONSWSA-N 304.777 2.977 30 40 DFEB CN(Cc1cccc(C#N)c1)C(=O)Cc1noc2ccccc12 25102781 NXZPUKMITWEBDJ-UHFFFAOYSA-N 305.337 2.901 30 40 DFEB COc1ccccc1CNC(=O)[C@@H](C)O/N=C/c1ccccc1 15366757 CZRZJGOULGHQPZ-MQMKENTISA-N 312.369 2.751 30 40 DFEB CCc1ccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1 7216081 OFEAMIIFCMOHMU-UHFFFAOYSA-N 314.410 2.941 30 40 DFEB CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1C#N 7375869 JTGXHLXZXXSXEB-UHFFFAOYSA-N 300.383 2.769 30 40 DFEB Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)CC#N)c1 97097827 OABVNMIRSRNZFD-SFHVURJKSA-N 308.381 2.971 30 40 DFEB N=C(O)C(F)(F)C(F)(F)O[C@@](F)(C(=N)O)C(F)(F)F 97941799 QCQNDEPJJJEZEQ-BYPYZUCNSA-N 304.093 2.530 30 40 DFEB COc1ccccc1OCC#CCNC(=O)NCc1ccccc1 90730184 AHCCUQRZVPSWGY-UHFFFAOYSA-N 324.380 2.577 30 40 DFEB C/C(C(=O)c1ccc(F)cc1)=[N+](/[O-])C/C(=N/O)c1ccccc1 13816059 WTXDLQPAZMRHLT-PMRJYCJYSA-N 314.316 2.858 30 40 DFEB CC(=O)Nc1ccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)cc1 1688849 MQFYAMRLMPIYCV-GOSISDBHSA-N 321.332 2.684 30 40 DFEB CCOc1ccccc1[C@H]1C2=C(C[C@H](C)CC2=O)Nc2ncnn21 10339511 OXETXYRAJBGSFU-GTNSWQLSSA-N 324.384 2.945 30 40 DFEB C=CCNC(=S)Nc1c(C(=O)OCC)[nH]c2ccccc12 2321838 SFSSQFZHKXWIJY-UHFFFAOYSA-N 303.387 2.817 30 40 DFEB N#CCCn1cc(CNCCN2CCCC2)c(-c2ccccc2)n1 22925198 HYNAEJYJOAKEEI-UHFFFAOYSA-N 323.444 2.649 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(C)s2)n1 7985633 NEHBXQIQGLRKHV-JTQLQIEISA-N 320.395 2.855 30 40 DFEB C=CCn1cc(CN(CCN(C)C)Cc2ccc(C)o2)c(C)n1 22916087 LHONJJRRUMRKEL-UHFFFAOYSA-N 316.449 2.843 30 40 DFEB C#C[C@H]1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1 521396751 SFDXOHUUQIWFCO-LBPRGKRZSA-N 319.788 2.987 30 40 DFEB CCCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 225871789 PSBAFNUYRQVPFF-UHFFFAOYSA-N 323.444 2.674 30 40 DFEB O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CC[C@@H](O)C1 96501777 LEDZEZJSBRFKDK-GOSISDBHSA-N 306.365 2.685 30 40 DFEB Cc1cc([C@@H]2CCCN2C(=O)COc2cccc(C#N)c2)on1 53215533 SRLZDQQDRUDGRT-HNNXBMFYSA-N 311.341 2.597 30 40 DFEB Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1c(F)cccc1F 1386956 KDIQISJCGYDGDX-UBKPWBPPSA-N 313.691 2.851 30 40 DFEB N#CC(C#N)C(C#N)(C#N)CC(=O)C12CC3CC(CC(C3)C1)C2 100243376 FUIRCOCVQONYAS-UHFFFAOYSA-N 306.369 2.859 30 40 DFEB N#Cc1cnc2c(-c3cccc(Br)c3)cnn2c1N 205067 QHXNCOWXYFXASN-UHFFFAOYSA-N 314.146 2.613 30 40 DFEB N#Cc1ccc(N2CC[C@H](N3CCc4sccc4C3)C2=O)cc1 21420080 AYBDNKAOQGVWAZ-INIZCTEOSA-N 323.421 2.783 30 40 DFEB C=CCOc1c(I)cc(C=O)cc1OC 2767488 OVJZJVITAXJCFN-UHFFFAOYSA-N 318.110 2.677 30 40 DFEB in-vitro N#Cc1ccc(-c2ccc(OCC(=O)N3CCCC3=O)cc2)cc1 3326325 BJOXKUULNGJENO-UHFFFAOYSA-N 320.348 2.753 30 40 DFEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc2c(c1)OCO2 4932219 ODNRPKCFMQYGLI-WQLSENKSSA-N 309.277 2.513 30 40 DFEB COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C)cc2)cc1 5687231 JOLUJNXJECBGMI-INIZCTEOSA-N 323.348 2.870 30 40 DFEB CCc1nc(C#N)c(NCCc2ccc(OC)c(OC)c2)o1 27019703 VGUJFESZMQRGQT-UHFFFAOYSA-N 301.346 2.780 30 40 DFEB O=C(O)C(C(=O)/C=C/c1ccccn1)=C1SCCCS1 62716098 WAONTRJJKJBVTD-AATRIKPKSA-N 307.396 2.830 30 40 DFEB N#Cc1ccc(NC(=O)CCN2CCO[C@@H]3CCCC[C@H]32)cc1 63347177 KIQHAFVFARPDCO-IAGOWNOFSA-N 313.401 2.530 30 40 DFEB N#Cc1ccc(NC(=O)NCc2nc(-c3ccccc3)n[nH]2)cc1 65501174 GUSCNZVYWCXZFD-UHFFFAOYSA-N 318.340 2.665 30 40 DFEB O=C(CCC(=O)c1ccc2c(c1)CCCC2)/N=C1/NCCS1 71804550 TUKDIGGNYPDHRI-UHFFFAOYSA-N 316.426 2.747 30 40 DFEB C/C(=C\C(O)=N\S(=O)(=O)c1c(C)nn(C)c1C)C(C)(C)C 76761469 TVRHQHKLDCACQA-CMDGGOBGSA-N 313.423 2.675 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1ncoc1-c1ccc(C)cc1 78948451 AJQIVFXVKLWTJU-UHFFFAOYSA-N 308.359 2.694 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)c2ccc(-n3cccc3)nc2)n1 84692615 HABQAZYOCNDZKZ-OAHLLOKOSA-N 317.352 2.769 30 40 DFEB Cc1cn2c(/C=C/C(=O)N(C)C3(C#N)CCC3)c(C)nc2s1 95955859 DWRLCBTYBNMORZ-AATRIKPKSA-N 314.414 2.931 30 40 DFEB N#Cc1ccccc1OCC(=O)NCc1ccnc2ccccc12 96451552 AOVUUUYFJOQSMU-UHFFFAOYSA-N 317.348 2.802 30 40 DFEB N#CC1(COC(=O)c2ccc(Br)cc2)CCOCC1 97056605 UXLSZCVHFUQDKH-UHFFFAOYSA-N 324.174 2.926 30 40 DFEB O=C(CC(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 100321904 GYQLGOFXHBMNRM-UHFFFAOYSA-N 308.071 2.910 30 40 DFEB C=C(Cl)CS(=O)(=O)N[C@H](C)c1ccc(F)c(OC)c1 195578840 KOGUTPPCXPOONH-SECBINFHSA-N 307.774 2.567 30 40 DFEB C=CCc1ccccc1OCC(=O)Nc1ncc([N+](=O)[O-])s1 4071584 SKVFRLLPWMYLIZ-UHFFFAOYSA-N 319.342 2.797 30 40 DFEB CC[C@@H](C)NC(=O)CO/N=C/c1ccc(OC(F)F)cc1 12619820 VSNINNMBEMDWGX-UWOUAGFBSA-N 300.305 2.553 30 40 DFEB N#Cc1ccccc1N1CCCN(C(=O)CCc2ccco2)CC1 46849331 NXLVBPOBTHJOAJ-UHFFFAOYSA-N 323.396 2.823 30 40 DFEB Cc1[nH]nc(O)c1[C@H](c1cccc([N+](=O)[O-])c1)[C@@H](C#N)CC#N 4730216 WPXAZVUQSAQXCY-BXUZGUMPSA-N 311.301 2.517 30 40 DFEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/[C@@H]1CC=CCC1 84241037 KPXNUCQHCVMMNH-HPUUJOOBSA-N 306.435 2.848 30 40 DFEB C#CCOCCC(=O)NC1(c2ccccc2Br)CC1 89261835 BLFXSXMAXGGAHI-UHFFFAOYSA-N 322.202 2.594 30 40 DFEB CC(C)(C)OC(=O)CCSCC(=O)Nc1cccc(C#N)c1 225642016 FJTIOUOBIPLJOA-UHFFFAOYSA-N 320.414 2.962 30 40 DFEB N#Cc1cccc(CN2C(=O)C[C@H](Cc3ccccc3)C2=O)c1 190743795 HCFFXBKFTKEEDA-KRWDZBQOSA-N 304.349 2.676 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cccnc1)C2 96056891 YIYACUZVEXCEDM-MSOLQXFVSA-N 302.418 2.655 30 40 DFEB CCc1ccc(N/C(N)=N/C[C@H](O)c2ccc(OC)cc2)cc1 75127909 GSHLOVQJLQWDND-KRWDZBQOSA-N 313.401 2.718 30 40 DFEB N#Cc1ccnc(OCC2CCN(C[C@H]3CCCCO3)CC2)c1 1850218824 PVEIZEZWJTUIHT-QGZVFWFLSA-N 315.417 2.613 30 40 DFEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccc(F)c1 100103963 AWVORNMBFSSLOK-JAOHYVKRSA-N 324.315 2.800 30 40 DFEB CCOc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)c1 10339500 DLEHIFQYWUMPEI-PIGZYNQJSA-N 324.384 2.945 30 40 DFEB N#Cc1cccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 12930776 TYGPEUMODJCTEC-SFHVURJKSA-N 305.381 2.563 30 40 DFEB C/C(=N\NC(=S)NC(C)C)c1ccc(Cl)c([N+](=O)[O-])c1 13684681 HCLBWGSGLMYOFX-OVCLIPMQSA-N 314.798 2.845 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCN(c2ccccn2)C1 95435643 KRLGWCKNYBEMFO-ZDUSSCGKSA-N 309.329 2.552 30 40 DFEB CCOc1ccccc1OS(=O)(=O)c1ccccc1C#N 16094075 LSBHNUMMGUTGKH-UHFFFAOYSA-N 303.339 2.725 30 40 DFEB Cc1c(CS(C)(=O)=O)cccc1NC(=O)C1(C#N)CCCC1 72286744 SPLMJZYNEMUWJI-UHFFFAOYSA-N 320.414 2.562 30 40 DFEB Cc1ccc(C)c(Oc2cc(-n3ncc(C#N)c3N)nc(C)n2)c1 96318755 XQYWMPTVHQLUAW-UHFFFAOYSA-N 320.356 2.834 30 40 DFEB Cc1ccccc1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 79310020 LAVUCHSNUQBXBI-GOSISDBHSA-N 319.408 2.845 30 40 DFEB Cc1nc2ccccc2n1C1CN(C(=O)c2cccc(C#N)c2)C1 1775974230 NMZKMNHNPXZDIB-UHFFFAOYSA-N 316.364 2.914 30 40 DFEB CCOc1ccccc1NS(=O)(=O)c1cccc(C#N)c1 6328294 LCMFCRBDAMOYQN-UHFFFAOYSA-N 302.355 2.758 30 40 DFEB N#CCCN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 7974096 VEJOLXIQKMZIQB-LJQANCHMSA-N 319.364 2.590 30 40 DFEB C#CCNC(=O)[C@H](Oc1ccccc1Br)C(C)C 44330461 PKBQGHQEBBOACN-CYBMUJFWSA-N 310.191 2.602 30 40 DFEB CCS[C@@H]1CCCC[C@H]1NCC(=O)NC1(C#N)CCCCC1 97165600 WVTFAEPDFYUJPO-HUUCEWRRSA-N 323.506 2.983 30 40 DFEB C=CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)SC1=S 13551638 GBVNIERPTKVKGH-JXMROGBWSA-N 322.367 2.688 30 40 DFEB COc1ccc(CN2CCC[C@H](Cc3nccn3C)C2)cc1C#N 90004155 LOXIEPHXYJGHBC-OAHLLOKOSA-N 324.428 2.755 30 40 DFEB C[C@H](O)CN[C@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 97034409 FLNJIZKAZHULBB-UONOGXRCSA-N 323.396 2.842 30 40 DFEB N#CCN(C(=O)CSc1ncc2ccccn12)c1ccccc1 24457069 VYAIEOHQFKTKIY-UHFFFAOYSA-N 322.393 2.983 30 40 DFEB N#Cc1ccc(-n2nccc2NC(=O)Cc2ccsc2)cc1 112832418 FCOMXULCQGQFMN-UHFFFAOYSA-N 308.366 2.987 30 40 DFEB C=CCNS(=O)(=O)c1cc(Br)c(C)cc1C 41091696 ZZNVGSMTAMLXSX-UHFFFAOYSA-N 304.209 2.530 30 40 DFEB N#Cc1ccnc(NCC2([C@@H](O)c3ccccc3)CC2)c1[N+](=O)[O-] 96483638 AHORVOTYSFJDRK-HNNXBMFYSA-N 324.340 2.787 30 40 DFEB COc1ccc(C)nc1NC(=O)N(C)Cc1cccc(C#N)c1 97378669 XFTLJWBMFBLAKF-UHFFFAOYSA-N 310.357 2.934 30 40 DFEB N#Cc1ccc(CN2CCC(C(=O)NCc3ccco3)CC2)cc1 58283063 KYKQRJQPFGLEKA-UHFFFAOYSA-N 323.396 2.680 30 40 DFEB Nc1cccc[n+]1/C=C/C(=O)c1ccc(Br)cc1 5945708 SSLRYNGALACQFF-CSKARUKUSA-O 304.167 2.672 30 40 DFEB CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC)CC 3149813 AXGUECQWFGHHHG-LBPRGKRZSA-N 312.373 2.646 30 40 DFEB Cc1ccc(C#N)c(N2CCC[C@H](N(C)C(=O)C(C)(C)C)C2)n1 2087127002 VXJULNSROJLZGE-HNNXBMFYSA-N 314.433 2.735 30 40 DFEB C=CCN[C@H](CC(=O)Nc1cccc(Cl)c1Cl)C(=O)O 2703198 LSWNMIVIKXMGJI-SNVBAGLBSA-N 317.172 2.551 30 40 DFEB CCCCOc1ccc(/C=N/n2c(C)nnc2S)cc1OC 5547796 PFHDTCHHMVPPRI-MHWRWJLKSA-N 320.418 2.945 30 40 DFEB C=CCOc1ccccc1[C@H]1NC(N)=Nc2nc3ccccc3n21 7127384 YMKFCLSWIMJRHX-INIZCTEOSA-N 319.368 2.697 30 40 DFEB O=C1CS/C(=N\N=C\C2=C(c3ccccc3)[C@H]3C=C[C@@H]2C3)N1 18203016 BETQTFFAMORWKK-XANPFCGRSA-N 309.394 2.851 30 40 DFEB Cc1nc(CNC(=O)N[C@H](C)c2ccc(C#N)cc2)cs1 45343642 IPYJDZXRHUWICB-SNVBAGLBSA-N 300.387 2.884 30 40 DFEB C[C@@H](NC(=O)NCc1cn2ccccc2n1)c1ccc(C#N)cc1 48016823 OHDNSXYPRLKOEA-CYBMUJFWSA-N 319.368 2.766 30 40 DFEB C=CCSC/C(O)=N/c1nc(-c2ccccc2OC)n[nH]1 52779208 OEDRNFFIAJCSQV-UHFFFAOYSA-N 304.375 2.988 30 40 DFEB COc1ccccc1[C@@H](C#N)NC(=O)COCc1ccccc1 68357652 BXTFZPOTJNPAQJ-MRXNPFEDSA-N 310.353 2.593 30 40 DFEB Cc1csc([C@H](C#N)C(=O)CSCc2ccncc2)n1 71803522 SNWFRVPTZIILIK-GFCCVEGCSA-N 303.412 2.956 30 40 DFEB Cc1cc(C)c(C)c(OCCC(=O)N[C@]2(C#N)CCSC2)c1 78656066 HLHNDNCCEPHGBW-KRWDZBQOSA-N 318.442 2.896 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2C[C@H]3CC=CC[C@@H]3C2)c(Cl)c1 96500073 MQZAVNMWPKTNCK-CHWSQXEVSA-N 322.817 2.798 30 40 DFEB Cn1ccnc1C[C@H]1CCCN(Cc2cc(C#N)cs2)C1 97377046 YIYVEKPIFXYSIL-CYBMUJFWSA-N 300.431 2.808 30 40 DFEB CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C=C(Cl)C1=O 101028331 ZOAHMRCJQVTOSV-LFIBNONCSA-N 309.774 2.776 30 40 DFEB N#C[C@@H](C(=O)CCc1ccc(F)cc1)C(=O)Nc1ccccn1 103717546 ULNYENWQAKXQJZ-AWEZNQCLSA-N 311.316 2.501 30 40 DFEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3C[C@H]4[C@H]5CC[C@@H]3[C@@H]5[C@H]24)cc1 104291424 ZAKGZFLBUUMGST-FJEBHDSLSA-N 304.411 2.991 30 40 DFEB CC1(C)OB(c2ccc(O)cc2OC(F)(F)F)OC1(C)C 309605942 GZVDMNUJMKYEJV-UHFFFAOYSA-N 304.073 2.590 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O 409139699 DFTZKTXJUPBCCB-LFIBNONCSA-N 322.368 2.568 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)nc1 79109704 ILZJJBCWFKLPFP-UHFFFAOYSA-N 307.231 2.930 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)cc1 4035666 TUYHAXDPQNIKOQ-MRXNPFEDSA-N 309.300 2.829 30 40 DFEB C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)c1ccccc1 9801311 FZNNMAGQKGGSEH-CYBMUJFWSA-N 309.321 2.752 30 40 DFEB N/C(=N\Cc1ccccn1)Nc1ccc(OC(F)(F)F)cc1 104152544 WLTJENDWMRGEDP-UHFFFAOYSA-N 310.279 2.907 30 40 DFEB N#Cc1cccc(NC(=O)c2cncc(Br)c2)c1 3360855 SZEPARUVZDFXCA-UHFFFAOYSA-N 302.131 2.968 30 40 DFEB Cc1ccc(-n2nnnc2[C@H](C#N)C(=O)c2ccc(F)cc2)cc1 16311436 TVPBWVHVIXFVBP-OAHLLOKOSA-N 321.315 2.600 30 40 DFEB COC(=O)c1occc1/C=C/C(=O)c1c(C#N)c2n(c1C)CCC2 71893873 HSGDTNLVUICPDE-AATRIKPKSA-N 324.336 2.890 30 40 DFEB N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1Cl 69623927 OGMNSBYHUFSJNO-UHFFFAOYSA-N 316.785 2.793 30 40 DFEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1nccn2ccnc12 73121247 VEGFDDJFYLJFJP-UHFFFAOYSA-N 319.368 2.652 30 40 DFEB NC(=O)/C(=N\Nc1ccc(F)cc1)c1nc2ccccc2s1 4281107 YFDRKVDIDQBIQO-DEDYPNTBSA-N 314.345 2.737 30 40 DFEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccc([N+](=O)[O-])c1 100816065 OQQJQYLIPBDOAU-LCYFTJDESA-N 310.265 2.693 30 40 DFEB C[C@H]1CN(c2oc(-c3ccc(F)cc3)nc2C#N)C[C@@H](C)O1 12418068 SKXWAJUKZQNPOE-PHIMTYICSA-N 301.321 2.966 30 40 DFEB N#CC1(CS(=O)(=O)N2CCC[C@H]2CCc2ccccc2)CC1 97144294 IUBHIKHYYNOAIX-INIZCTEOSA-N 318.442 2.717 30 40 DFEB N#Cc1cccnc1NC[C@@H](O)COc1cccc2ccccc12 58215150 COWQNGYUOJRAIG-MRXNPFEDSA-N 319.364 2.958 30 40 DFEB CCOc1cccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)c1 10339501 DLEHIFQYWUMPEI-DIFFPNOSSA-N 324.384 2.945 30 40 DFEB Cc1cc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)no1 5089154 GXJCRLGBXAHHQN-UHFFFAOYSA-N 316.386 2.906 30 40 DFEB C=C(C)COc1cccc(NC(=O)c2nc3nccc(C)n3n2)c1 66463555 MZHLNDJGFCKEDY-UHFFFAOYSA-N 323.356 2.640 30 40 DFEB N#C[C@@H](NC(=O)c1ccc2ccc(Cl)cc2n1)[C@@H]1CCOC1 84189115 JRHQLQNUSACMDI-IAQYHMDHSA-N 315.760 2.547 30 40 DFEB N#C[C@H](NC(=O)c1ccc2ccc(Cl)cc2n1)[C@H]1CCOC1 84189117 JRHQLQNUSACMDI-NHYWBVRUSA-N 315.760 2.547 30 40 DFEB N#C[C@H](C(=O)c1ccccc1)c1nnnn1-c1ccc(Cl)cc1 16451257 AOEZKDUSCMAXHN-CQSZACIVSA-N 323.743 2.806 30 40 DFEB CCCN(CC#N)C(=O)c1ccc(Br)cc1OC 96409849 OJHIUWBRBZCQAL-UHFFFAOYSA-N 311.179 2.833 30 40 DFEB N#CCCN(Cc1cccnc1)C(=O)c1ccc(NC2CC2)nc1 69460368 WRWABHCILYVFGF-UHFFFAOYSA-N 321.384 2.607 30 40 DFEB C[C@@H]1CCC[C@@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 72254840 VVQQNOANTMTFGN-VXGBXAGGSA-N 317.364 2.578 30 40 DFEB COc1ccc(-c2c(N)n(O)c3cc(C#N)c(C#N)cc23)cc1 36559170 MEYDKYDLCUNRJN-UHFFFAOYSA-N 304.309 2.880 30 40 DFEB COc1cc(/C=N/n2cnnc2)ccc1OCCc1ccccc1 112023 LQDLHXDOXBIFPN-CIAFOILYSA-N 322.368 2.790 30 40 DFEB C[C@H](NS(=O)(=O)Cc1ccccc1)c1ccc(C#N)cc1 30360080 KHZXSOWQJSNJBY-ZDUSSCGKSA-N 300.383 2.739 30 40 DFEB CC(=O)C1=C(NC(=O)C(Cl)(Cl)Cl)C[C@H]2[C@H]1C2(C)C 100741679 CDDJPNMIMKXUFL-IMTBSYHQSA-N 310.608 2.992 30 40 DFEB biogenic Cc1c(/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C 102634064 DUFMMDXSTAJOPL-UNOMPAQXSA-N 307.353 2.941 30 40 DFEB C=CCc1cc(CN(C)C[C@H]2CCN(C)C2)cc(OC)c1O 57811506 JORZCOJJOBZATR-AWEZNQCLSA-N 304.434 2.513 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NC[C@@H]2CCCS2(=O)=O)c1 97163620 GTDZATGHWYXULC-JTQLQIEISA-N 318.320 2.566 30 40 DFEB COc1ccc(CC(=O)Nc2sccc2C#N)cc1OC 9314876 CEEMKMGPDBREDH-UHFFFAOYSA-N 302.355 2.818 30 40 DFEB COc1ccccc1[C@@H](CNC(=O)c1ccc(C#N)cc1)N(C)C 15690658 IQAAZRAKSKCLRW-QGZVFWFLSA-N 323.396 2.600 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](c2ccncn2)C1 70039785 IOQOTFZGCQDIRY-LBPRGKRZSA-N 309.329 2.640 30 40 DFEB CCOC(=O)C(C(=O)C(F)(F)F)=C1SCCCS1 62716045 KJIHRJHSECRSPT-UHFFFAOYSA-N 300.323 2.763 30 40 DFEB N#Cc1ccc(O)c(NC(=O)C[C@@H]2OCCc3ccccc32)c1 75093056 NFZPPTDLTQQQKP-KRWDZBQOSA-N 308.337 2.906 30 40 DFEB O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccncc1 100307388 RDDACFLURLFRFC-UHFFFAOYSA-N 306.365 2.771 30 40 DFEB C[C@H]1CCCC[C@@H]1NC(=O)CO/N=C(\N)c1ccc(Cl)cc1 21585831 XBKYOLQCOVKIPI-FZMZJTMJSA-N 323.824 2.672 30 40 DFEB CN1C[C@](C)(O)[C@@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 33428853 YILNCKODXJTICZ-QHAWAJNXSA-N 321.420 2.597 30 40 DFEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cn(C)nc1C 47380305 VZFVYTZGVIWANY-VOTSOKGWSA-N 316.357 2.650 30 40 DFEB COc1cc(/C=C/C(=O)c2c(C)nn(C)c2C)cc(OC)c1O 64926219 LKRMADDTZBRLKU-VOTSOKGWSA-N 316.357 2.656 30 40 DFEB N#CCCN(C[C@H]1CCOC1)Cn1ccc(-c2ccsc2)n1 68619241 MSGWOFGUKQKMGX-CQSZACIVSA-N 316.430 2.821 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1cccc(F)c1C#N 69667165 MKPOMPMGEMZQOR-SJORKVTESA-N 301.365 2.677 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccccc2C)C1=O 409126875 GIOCLVZZUIGUEC-NTCAYCPXSA-N 307.353 2.864 30 40 DFEB CCOC(=O)c1cs/c(=N\N=C\c2cccc(C)c2)n1C 33337676 HXBYTGHUBJAANI-CEIRTLRLSA-N 303.387 2.507 30 40 DFEB N#Cc1cn(CCCO[C@@H]2CCCCO2)c2ccccc2c1=O 193489151 DCIKVHGRRYVBAN-QGZVFWFLSA-N 312.369 2.806 30 40 DFEB CC/N=C(\NCc1ccc(SC)c(C)c1)NCc1ccon1 97021973 LGMGRBTZUQBKDG-UHFFFAOYSA-N 318.446 2.960 30 40 DFEB CS(=O)(=O)N(Cc1ccccc1F)c1cccc(C#N)c1 23616983 QKGUECZKWIOGIJ-UHFFFAOYSA-N 304.346 2.664 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1ccncc1 12321244 YFKMUVRDRYSDBS-CYBMUJFWSA-N 311.345 2.687 30 40 DFEB CN1CCN(Cc2cccc(C(=O)c3ccc(C#N)cc3)c2)CC1 22027990 JAPJZJKVZCTOED-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB N#C[C@H](C(=O)c1ccccn1)c1nc(O)c2ccc(Cl)cc2n1 79023931 HAEJIYPYIGQUTP-LLVKDONJSA-N 324.727 2.874 30 40 DFEB Cc1ccoc1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 23753539 IMTVYPMTYUEQSJ-UHFFFAOYSA-N 323.396 2.808 30 40 DFEB COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2cccs2)cc1 1443857 LDCYRRHLGXGWKA-ZDUSSCGKSA-N 315.350 2.623 30 40 DFEB Cc1ccc(N/C(N)=N/C[C@](C)(O)c2ccsc2)cc1C 97012275 QWJSQWLRHKJJOK-INIZCTEOSA-N 303.431 2.999 30 40 DFEB C[C@@]12CCC[C@H]1[C@@H]1C[C@@H](O)C3=CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 118932320 HLMXXXIMYKQBGB-VXSVBBCASA-N 304.430 2.850 30 40 DFEB N#Cc1cccc(CNCc2ccccc2CN2CCOCC2)c1 48355054 VLFGQMQZPNGWTQ-UHFFFAOYSA-N 321.424 2.680 30 40 DFEB C=C(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 39433250 YKINYFHTXSOMQZ-UHFFFAOYSA-N 309.365 2.645 30 40 DFEB in-vitro Cc1nnc(SCc2ccc(-n3ccnc3)nc2)c(C#N)c1C 97237225 VVJYUKVERJTUHZ-UHFFFAOYSA-N 322.397 2.838 30 40 DFEB Cc1cc(-c2nnc(S)n2/N=C/c2c[nH]c3ccccc23)[nH]n1 5625908 XZKOWGCJXZGGCW-CAOOACKPSA-N 323.385 2.629 30 40 DFEB Cc1cnn(C[C@H]2CCCCN2C(=O)Cc2ccc(C#N)cc2)c1 71866139 HVJODZGFZGEBAA-GOSISDBHSA-N 322.412 2.687 30 40 DFEB Cc1cccc(N(CCC(N)=O)C(=O)c2cccc(CC#N)c2)c1 69739352 RVXFAZRLNPIHRG-UHFFFAOYSA-N 321.380 2.583 30 40 DFEB N#Cc1ccccc1NC(=O)CCN1CCCC[C@@H]1c1cn[nH]c1 89809534 FBAUWBDITIXIDU-QGZVFWFLSA-N 323.400 2.837 30 40 DFEB C=CCN1C(=O)/C(=C2\SC[C@@H](C)N2CC)SC1=S 86862496 BSMWDQLLFDTJEQ-ITCPUHJZSA-N 300.474 2.659 30 40 DFEB CSC[C@@H](CCO)Nc1ccc(Br)cc1C#N 96501523 FYIQPIVXLPJPJU-LLVKDONJSA-N 315.236 2.847 30 40 DFEB C[C@@H](OC(=O)COc1ccccc1)C(=O)Nc1cccc(C#N)c1 5458483 QRJZMRFHUMBJIS-CYBMUJFWSA-N 324.336 2.507 30 40 DFEB COc1ccc(/C=N/NC(=S)NC2CCCCC2)c(OC)c1 6170209 FOKQHFPCOVPBJJ-GZTJUZNOSA-N 321.446 2.835 30 40 DFEB CC(=O)c1ccccc1NS(=O)(=O)c1ccccc1C#N 18283660 RYKIVOHWWJJYRL-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB C#CC(C)(C)OC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCC(=C)Cl 4143719 FPSHTZYXFHJOHF-RFQIPJPRSA-N 322.788 2.675 30 40 DFEB C=CCN1CCO[C@@H]2CCN(Cc3cccc(OC)c3)CC[C@@H]21 2055745883 LSXSTSKWZWMXSK-RBUKOAKNSA-N 316.445 2.546 30 40 DFEB C=CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 3149264 GSPOEZLMDXUYKP-UHFFFAOYSA-N 307.305 2.830 30 40 DFEB Cc1ccc(S(=O)(=O)O/N=C2\CCOc3ccccc32)cc1 4903649 OIKJHGFOZHCOLT-BMRADRMJSA-N 317.366 2.887 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1ncc2ccccn12 26372543 XNENBSFICUEUGT-BLLLJJGKSA-N 316.430 2.869 30 40 DFEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(F)c1 20637791 FJGPJDIGSSNRJP-WFASDCNBSA-N 306.300 2.857 30 40 DFEB Cn1nccc1CNc1ncc(Cc2ccc(C#N)cc2)s1 97114503 SSBQAUHJXQBRAB-UHFFFAOYSA-N 309.398 2.951 30 40 DFEB O/C(=N\c1nc2ncccn2n1)[C@@H]1SCCc2sccc21 74723501 KACCPRRTYMGPAH-SNVBAGLBSA-N 317.399 2.804 30 40 DFEB O=[N+]([O-])c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409049209 YFYMSMXVKJQYHY-XFQLMFQHSA-N 323.124 2.902 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)CC1CCC2(CC1)OCCO2 191028604 CFMBRWSUUWSGEH-UHFFFAOYSA-N 321.339 2.887 30 40 DFEB COc1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)c(OC)c1OC 95095955 CCUNHRNQFJPZPO-OQPBUACISA-N 322.279 2.731 30 40 DFEB C[C@@H]1CN(C(C)(C)CNCc2cccc(C#N)c2)C[C@@H](C)O1 48355082 YLGHHAPXBNNILQ-HUUCEWRRSA-N 301.434 2.536 30 40 DFEB N#CCc1ccc(NC(=O)CNC(=O)Nc2ccccc2)cc1 14117837 PRYSYUOHAACWOC-UHFFFAOYSA-N 308.341 2.513 30 40 DFEB O/N=C1\CCCCCC[C@@H]1N1CCN(c2ccccn2)CC1 5605185 XUNTZXLZCYEQPG-DAMBIUFKSA-N 302.422 2.757 30 40 DFEB CCCCCCCCCSc1nc(N)n(CC(=O)O)n1 103764380 GSKULNZBARGURX-UHFFFAOYSA-N 300.428 2.788 30 40 DFEB COCc1cc(C)nc(N/N=C/c2ccc(OC)cc2)c1C#N 4016791 XZWNEHUHNLGJMR-VXLYETTFSA-N 310.357 2.863 30 40 DFEB C=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 4544864 UMTAZOIFNLKZQS-YXBWYFRISA-N 323.348 2.672 30 40 DFEB COc1cc(C(=O)O/N=C(\C)c2ccco2)cc(OC)c1OC 7077022 FAQPERCZQOQCQS-LICLKQGHSA-N 319.313 2.886 30 40 DFEB N#CCC[C@@H](C#N)CN1CCN(Cc2ccc(Cl)s2)CC1 89800309 QMCXKLQFFXUKDY-ZDUSSCGKSA-N 322.865 2.963 30 40 DFEB CC1(C)OC(=O)C(=CSCCCCCCS)C(=O)O1 3850949 NWXNCBCPBCZQAW-UHFFFAOYSA-N 304.433 2.930 30 40 DFEB biogenic CC(C)(C)C(=O)N1CCC[C@H](C(=O)[C@H](C#N)c2ccccn2)C1 78442060 LRSOLTMDPHFLEE-UONOGXRCSA-N 313.401 2.543 30 40 DFEB C[C@H](Sc1nnnn1C[C@H]1CCCO1)c1cccc(C#N)c1 189818335 XGGIXCSKPGLQTR-SMDDNHRTSA-N 315.402 2.577 30 40 DFEB N#Cc1ccc(CN(CCC(N)=O)c2ccc(F)cc2)c(F)c1 77280213 SYMGUOHPWMCEAB-UHFFFAOYSA-N 315.323 2.718 30 40 DFEB CCN1CCN(C[C@@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 195575066 UJZSUORAXIORIA-AWEZNQCLSA-N 320.868 2.897 30 40 DFEB N#CC1(NS(=O)(=O)c2sc3ccccc3c2Cl)CC1 571374977 ZNKYZJJYOSTLGI-UHFFFAOYSA-N 312.803 2.889 30 40 DFEB C[C@H](Nc1cnn(C(C)(C)C)c1)C(=O)Nc1cccc(C#N)c1 97377279 RIXJGZTWQUKDIG-LBPRGKRZSA-N 311.389 2.949 30 40 DFEB C=CCN1C(=O)CCC[C@]12CCCN(Cc1csc(C)n1)C2 96229988 VHSQMDMMLQUSCY-QGZVFWFLSA-N 319.474 2.985 30 40 DFEB CC(C)(C)c1ccc(/C=C2\S/C(=N/CCCO)NC2=O)cc1 618254902 JJWFDPAYEWCCHA-KAMYIIQDSA-N 318.442 2.926 30 40 DFEB Cc1cc(OC[C@H]2CCCN(c3ncccc3C#N)C2)ccn1 1776001504 WYDOKTVICXGNSU-HNNXBMFYSA-N 308.385 2.952 30 40 DFEB Cc1ccc(NC(=O)CO/N=C(\N)c2cccs2)cc1C 50512663 HZNDRDCVHLYXLJ-UHFFFAOYSA-N 303.387 2.641 30 40 DFEB C=CCCSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12 2298099639 IJAQBBWKVWPEGE-UHFFFAOYSA-N 316.361 2.688 30 40 DFEB CCOc1ccccc1N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C 40461253 ZLDCJACBKWCYTE-GUYCJALGSA-N 303.406 2.940 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)/C=C/c2ccccc2)c1 3240453 SOILZCRXHNVSDX-MDZDMXLPSA-N 306.321 2.753 30 40 DFEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/N1CCOCC1 3291519 SORPNLFLQVQRDI-VCHYOVAHSA-N 322.771 2.639 30 40 DFEB Cc1ccsc1CN(CCC(=O)N(CC#N)CC#N)C(C)C 58342391 QSRKETAFYZWFQR-UHFFFAOYSA-N 318.446 2.533 30 40 DFEB C=CCOc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1 5377452 NLFMSRDVZXMQJL-GHRIWEEISA-N 316.382 2.564 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CN1CCSc2ccccc21 6982824 MBBQQCJVHUEXGZ-INIZCTEOSA-N 303.431 2.653 30 40 DFEB CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 18196026 BSXZJLNVWKQLQP-INIZCTEOSA-N 309.373 2.819 30 40 DFEB C[C@H](CN(Cc1ccccc1)C(=O)c1ccc(C#N)cc1)C(=O)O 97017821 JWGDIVLYMBALER-CQSZACIVSA-N 322.364 2.921 30 40 DFEB N#Cc1cccc(C(=O)NCCc2nc(-c3cccs3)c[nH]2)c1 75170777 CLGPIKLEFNBXKE-UHFFFAOYSA-N 322.393 2.982 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(F)cc3)[C@@H]2C=O)cc1 242538723 JCZRHEAMODDNHH-GVDBMIGSSA-N 318.369 2.889 30 40 DFEB C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2O)SC1=S 13757078 ONZCWPRLURSFCM-IZZDOVSWSA-N 322.367 2.688 30 40 DFEB CCOC(=O)CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16682782 YOIOQXWAVQFTON-NTEUORMPSA-N 324.293 2.634 30 40 DFEB COc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5352766 YWSBQMCOYBSYCS-OQLLNIDSSA-N 316.273 2.958 30 40 DFEB NC1=C(Nc2ccccc2)C(=O)c2c(Cl)ccc(O)c2C1=O 100251872 VKLPUEAOQJOANB-UHFFFAOYSA-N 314.728 2.707 30 40 DFEB Cc1nc(C2CC2)nc(SCC(=O)N[C@@H](C)C(C)C)c1C#N 32770779 XVWSALPGODTFPC-JTQLQIEISA-N 318.446 2.787 30 40 DFEB N#Cc1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12 480256 DXSFSVNKJGVDPR-UHFFFAOYSA-N 306.281 2.532 30 40 DFEB C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)O[C@]3(C)C[C@@H](O)[C@H]12 8616830 HRUQCNZVKJAMRO-RWCUPDDMSA-N 316.397 2.561 30 40 DFEB C[C@@H](SCc1ccccc1)C(=O)N(CCC#N)CCC#N 58312612 IFIRWIKZBRYEFX-CQSZACIVSA-N 301.415 2.964 30 40 DFEB CC(C)COCC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459336 FRDVGSUDOCGJEC-UHFFFAOYSA-N 321.345 2.673 30 40 DFEB N#Cc1cnc(SCc2ccc(Br)cc2)nc1N 9118872 JHLRZIQJZKEAHN-UHFFFAOYSA-N 321.203 2.985 30 40 DFEB C[C@@H]1CCCN(c2ccc(C(=O)OCC#N)cc2[N+](=O)[O-])C1 6788153 VMXWQOOPSKBFJF-LLVKDONJSA-N 303.318 2.511 30 40 DFEB N#Cc1cc(NC[C@@H](O)c2c(F)cccc2F)ccc1[N+](=O)[O-] 97144934 RKJLPLBLFZXMIL-CQSZACIVSA-N 319.267 2.890 30 40 DFEB COc1ccccc1N1CC[C@@H](CNc2ccc(C#N)cn2)C1 97198008 IBWWLWJUUIGPCM-HNNXBMFYSA-N 308.385 2.900 30 40 DFEB CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1 32577569 FVFXQTGRXWWVAD-PDGQHHTCSA-N 317.414 2.593 30 40 DFEB CCCc1nc2ccccc2c(=O)n1/N=C\c1ccccc1O 36383735 RZBWKTOYFXPVCV-UNOMPAQXSA-N 307.353 2.937 30 40 DFEB CCOC(=O)[C@H](N[C@@H]1CCC[C@H](C#N)C1)c1cccc(O)c1 194751523 IYKJFDMRWAUKCT-JGGQBBKZSA-N 302.374 2.668 30 40 DFEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1O 83292610 GTXRHJCARPJGTL-PXNMLYILSA-N 302.290 2.540 30 40 DFEB C=CCN(CC=C)CC(=O)N1CCCc2cc(OC)ccc21 45914460 HTYPLZPBFHUBCY-UHFFFAOYSA-N 300.402 2.648 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1ccccc1 3434351 IKGBTONOEKXOCE-ZDUSSCGKSA-N 310.353 2.823 30 40 DFEB C#CCn1/c(=N/C(=O)C(C)(C)C)sc2cc([N+](=O)[O-])ccc21 100875443 BNMBLWFKRCQTNM-PEZBUJJGSA-N 317.370 2.718 30 40 DFEB N#CC1(NC(=O)CNc2ccc(OC(F)F)cc2)CCCC1 40461006 INGKAUNFHUUDFF-UHFFFAOYSA-N 309.316 2.652 30 40 DFEB N#Cc1ccccc1CO/N=C/C(=O)Nc1ccc(F)cc1F 40556095 CUMQZMLIPBQDMH-AWQFTUOYSA-N 315.279 2.978 30 40 DFEB CC(C)(C)c1nn(Cc2nc(C3CC3)no2)c(O)c1CCC#N 101811055 UEGWLUUCNZVQLI-UHFFFAOYSA-N 315.377 2.651 30 40 DFEB CCNC(=S)N/N=C/c1cc(Cl)c(OCC)c(OC)c1 6655069 UEXKLFVFEZDHFP-LZYBPNLTSA-N 315.826 2.565 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccc(F)c1 102722948 AWVORNMBFSSLOK-KVQMYJSTSA-N 324.315 2.800 30 40 DFEB C=CCNC(=O)Nc1ccc(I)cc1 43189725 PFNIGHMKCSRUNQ-UHFFFAOYSA-N 302.115 2.599 30 40 DFEB C=CCN1C[C@H](C(=O)OC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 21985518 IACRGBGBDYCBKO-FRFSOERESA-N 310.397 2.857 30 40 DFEB C=CCSCC(=O)NCc1ccc(-n2ccnc2C)c(F)c1 58368239 VOGOXYDUIWWRNC-UHFFFAOYSA-N 319.405 2.855 30 40 DFEB Cc1nn(-c2ccccc2)nc1C(=O)OCc1ccc(C#N)cc1 3340116 VJJKWBWOCZFFJH-UHFFFAOYSA-N 318.336 2.804 30 40 DFEB N#Cc1cccc(C(=O)Nc2sccc2C(=O)NC2CC2)c1 48344230 GPCQDLNYKWIADD-UHFFFAOYSA-N 311.366 2.764 30 40 DFEB CC(C)[C@H](C#N)OC(=O)c1ccc(NC(=O)[C@H]2C[C@H]2C)cc1 72310641 ZUBLONWHBVKDDQ-UGFHNGPFSA-N 300.358 2.986 30 40 DFEB NC(=S)N/N=C/c1cc(Cc2ccccc2Cl)ccc1O 4599660 FKZNSEDKWDMGKG-GIJQJNRQSA-N 319.817 2.804 30 40 DFEB CC(C)CC(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 4699764 PBGLXAYCQOHHOK-UHFFFAOYSA-N 307.444 2.968 30 40 DFEB COC(=O)CCN(Cc1ccc(F)c(F)c1)CC1(C#N)CC1 95452703 HGPDYRZIOOWNQE-UHFFFAOYSA-N 308.328 2.634 30 40 DFEB C=CCCS(=O)(=O)NC[C@H](O)c1cc(Cl)cc(Cl)c1 95433154 VXMBYOMPQRSNKF-LBPRGKRZSA-N 324.229 2.522 30 40 DFEB C[C@@H](Sc1nncs1)C(=O)N(C)C1(C#N)CCCCC1 7816010 JNFLFZWABAKWOR-SNVBAGLBSA-N 310.448 2.704 30 40 DFEB C=CCNC(=S)Nc1nc(C)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225925758 XBNJKBBHJPBBNW-TXEJJXNPSA-N 319.478 2.740 30 40 DFEB Cc1ccc(NC[C@H]2CCN(c3nnc(C)c(C)c3C#N)C2)nc1 97200964 CIJMIMSSQHWFNH-OAHLLOKOSA-N 322.416 2.607 30 40 DFEB C[C@]12CC[C@@H](O)[C@@H]1[C@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@@H]1CC2 254555729 HGWZUTRDOWZPHX-VKXHCMQHSA-N 304.430 2.850 30 40 DFEB Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N(C)[C@H](C)CC#N 80739806 RKDIVPOEKCDKKV-SNVBAGLBSA-N 320.336 2.937 30 40 DFEB C[C@H]1CC(=O)O[C@]1(N=[N+]=[N-])c1ccc(NN=C(C#N)C#N)cc1 34032111 KWFMPQFMZALWEW-XPTSAGLGSA-N 309.289 2.548 30 40 DFEB in-vitro N#Cc1ccc(-c2ccc(I)cc2)[nH]c1=O 16429394 DCPQKMROZGNMPE-UHFFFAOYSA-N 322.105 2.518 30 40 DFEB Cc1ccccc1N/N=C(\C(N)=O)c1nc2ccccc2s1 5549137 UZPLPDUDEJIRCS-XSFVSMFZSA-N 310.382 2.906 30 40 DFEB CCC[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2C(C)C 100951642 AOXRGMXPEMMBEN-KLZCAUPSSA-N 300.362 2.725 30 40 DFEB Cc1cccc(N(CC2=CCOCC2)C(=O)C[n+]2ccccc2)c1 1804607 WWSOEPNYGKIOIL-UHFFFAOYSA-N 323.416 2.662 30 40 DFEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(C)c2)n1 4305928 VLDWVFPIOUDELB-UHFFFAOYSA-N 300.322 2.617 30 40 DFEB COc1cccc2c1CCCCN2C(=O)c1cc(C#N)cn1C 95436415 GFOPAQFHVGYHPG-UHFFFAOYSA-N 309.369 2.888 30 40 DFEB O=c1c2ccccc2nc(N/N=C/c2ccc(Cl)cc2)n1O 5389466 FQLTYWWODWIOBP-RQZCQDPDSA-N 314.732 2.733 30 40 DFEB N#Cc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1F 66750465 NKJDKJMZEULSBU-UHFFFAOYSA-N 315.260 2.623 30 40 DFEB Cc1cc(C)n(C[C@H]2CCCN2C(=O)c2cccc(CC#N)c2)n1 70005130 UALXTCPUNIGLDW-GOSISDBHSA-N 322.412 2.871 30 40 DFEB Cc1cc(C)n(Cc2cccc(C(=O)N(C)C[C@H](C)C#N)c2)n1 69453084 LWAJVLXHVQVMFT-CYBMUJFWSA-N 310.401 2.780 30 40 DFEB CCOCCNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 89987001 BQOQNWGAKPHLRX-UHFFFAOYSA-N 301.268 2.735 30 40 DFEB C#CCCCCC(=O)N1CCNC(=O)[C@H]1c1ccccc1Cl 97107316 ONPKHHAPYBFRHS-MRXNPFEDSA-N 318.804 2.533 30 40 DFEB N#Cc1c(F)cccc1NC[C@H](Cc1ccc(F)cc1)C(N)=O 84339094 QFJOOKCPGXOXMN-LBPRGKRZSA-N 315.323 2.593 30 40 DFEB COCc1nccc([C@@H]2CCCN(Cc3ccc(C#N)cc3)C2)n1 89420457 JCOCQTPXDQPQMH-QGZVFWFLSA-N 322.412 2.874 30 40 DFEB CCc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1 408762063 IWZCQWLMDCRHNF-VCHYOVAHSA-N 300.431 2.824 30 40 DFEB N#CCN1CCC[C@@H]1c1ccccc1I 79305711 HJVUCBGPGGRXJV-GFCCVEGCSA-N 312.154 2.952 30 40 DFEB Cc1ccc(Cc2ccccn2)cc1N=C(O)N1CCOCC1 330032699 REQNZGNMANOPAJ-UHFFFAOYSA-N 311.385 2.859 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1 3233103 SKKUUZBIONFLRW-UHFFFAOYSA-N 300.358 2.554 30 40 DFEB N#Cc1ccc(S(=O)(=O)NCC2(c3ccsc3)CC2)cc1 1888929349 WTASNXOKGFYBHO-UHFFFAOYSA-N 318.423 2.630 30 40 DFEB C[C@@H](CC#N)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1 52110097 OCDGMXSLNIUPMP-NSHDSACASA-N 309.772 2.539 30 40 DFEB CCOc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 808114 QGNVQBGHWIMPEN-AWEZNQCLSA-N 313.309 2.544 30 40 DFEB Cc1c(Br)cc(C(=O)N(CC#N)CC#N)c(C)c1C 1462932 ANZGATOSLLQJRC-UHFFFAOYSA-N 320.190 2.864 30 40 DFEB FC(F)(F)c1nnc(S)n1/N=C/c1c[nH]c2ccccc12 1256105 FESULKVNFWYVIU-UBKPWBPPSA-N 311.292 2.949 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)c1[nH]c(C)c(C(=O)OC)c1C 58209523 CJVGVJDTUVZICJ-UHFFFAOYSA-N 318.295 2.609 30 40 DFEB COc1ccc(CCC(=O)Nc2cc(C)nn2CCC#N)cc1 58289402 UHCWWWQBJBGHBD-UHFFFAOYSA-N 312.373 2.685 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)/N=C(\O)CC[C@H]2CCCO2)c1 48472420 LOOHZKFCIRWEBK-CYBMUJFWSA-N 311.403 2.908 30 40 DFEB C=C(C)CNC(=O)NCC1CCN(Cc2csc(C)n2)CC1 119094965 MMJOVAQNWWFWDP-UHFFFAOYSA-N 322.478 2.539 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(OC)cc2)C1=O 409137900 ZMORKOVTGOMTPN-FOWTUZBSSA-N 323.352 2.565 30 40 DFEB C#CCN1CCC(C(=O)N[C@@H](CC)c2cc(F)ccc2F)CC1 96419087 FRRHQSUBBLUEFC-KRWDZBQOSA-N 320.383 2.877 30 40 DFEB CNc1snc(C)c1C(=O)OCCOc1ccc(C#N)cc1 16554159 NUPZLSYKXWBEEG-UHFFFAOYSA-N 317.370 2.601 30 40 DFEB CCN(CC#N)C(=O)c1cccnc1SCc1cc(C)on1 68915976 OYSJWKWOWVSBQV-UHFFFAOYSA-N 316.386 2.656 30 40 DFEB Cc1ccc([C@@H](C)NC(=O)NCCNc2ncccc2C#N)cc1 84148649 WQDFJKFDKOEJBV-CQSZACIVSA-N 323.400 2.734 30 40 DFEB COCc1ccc(C(=O)N(CCC#N)Cc2ccccn2)cc1 69779832 DZJXALWULRDNII-UHFFFAOYSA-N 309.369 2.784 30 40 DFEB COc1n[nH]c(/N=C(\O)Cc2c[nH]c3ccc(Cl)cc23)n1 97048535 XOGGMYAQLYSDSW-UHFFFAOYSA-N 305.725 2.779 30 40 DFEB CCCOc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N 19288217 YQTUVQOZPXBEBJ-UHFFFAOYSA-N 308.341 2.872 30 40 DFEB C=CCSc1nnc(NC(=O)[C@H]2CCOC(C)(C)C2)s1 27912375 MFBFGFZVHQIYET-VIFPVBQESA-N 313.448 2.960 30 40 DFEB C#CCn1cc(/C=C2/NC(=O)N(CCC)C2=O)c2ccccc21 409242907 PRGVTQSMOANYIH-RVDMUPIBSA-N 307.353 2.577 30 40 DFEB CN(Cc1cccc(C#N)c1)Cn1ncc(Cl)c(Cl)c1=O 25478056 ALQVUGAILMONEB-UHFFFAOYSA-N 323.183 2.511 30 40 DFEB Cc1cccc(O[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C2)n1 238874886 NUINSJCCOUCFCQ-INIZCTEOSA-N 307.353 2.555 30 40 DFEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccncc1 3174160 HGRXZYKZJMAVCO-RGVLZGJSSA-N 301.305 2.865 30 40 DFEB CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1 13063613 FNAREECWNYTGOS-DGCLKSJQSA-N 319.430 2.710 30 40 DFEB C#CCN(CC(=O)Nc1cc(C)no1)[C@@H]1CCc2ccccc21 52845894 RCZCGMODTJKUIV-MRXNPFEDSA-N 309.369 2.544 30 40 DFEB CCCCCCCC[C@H](CN1CCOCC1)N1CCOCC1 100923608 OJGROJJUYUUEIP-GOSISDBHSA-N 312.498 2.770 30 40 DFEB CC(=O)OCC#CCSc1nnc(-c2ccc(C)cc2)o1 2482468 HCYBHGQIQBFMJK-UHFFFAOYSA-N 302.355 2.704 30 40 DFEB N/C(=N/OCc1csc(Cc2ccccc2)n1)c1cccnc1 63456599 KIRGEAHQVLTLMQ-UHFFFAOYSA-N 324.409 2.966 30 40 DFEB C=CCNC(=O)NC(=O)CSC1=Nc2ccccc2CS1 6588187 NKRBTQMJVOSLQJ-UHFFFAOYSA-N 321.427 2.666 30 40 DFEB COc1ccccc1/C(N)=N/O[C@@H](C)c1nc(C(C)(C)C)no1 71913930 FDQZQAQPIRUAPR-JTQLQIEISA-N 318.377 2.774 30 40 DFEB CC1(C)[C@H](C#Cc2ccccc2)N1N1C(=O)c2ccccc2C1=O 8775307 SWNZXVBVWGHHMQ-LBOXEOMUSA-N 316.360 2.712 30 40 DFEB C=CC[C@@H](CC)NC(=O)N[C@H](c1cnn(C)c1)C(F)(F)F 281900259 IANKKVNEMNUHME-GHMZBOCLSA-N 304.316 2.677 30 40 DFEB Cc1nc(N2CCCC[C@@H]2c2nnc[nH]2)c(Cl)cc1C#N 295036842 WFFYTPYESMZASB-GFCCVEGCSA-N 302.769 2.765 30 40 DFEB CCOc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1OC 5158124 RZXUKTNNGOTGFJ-LICLKQGHSA-N 300.362 2.947 30 40 DFEB CN(Cc1ccc(C#N)cc1)CN1C(=O)C[C@H]1c1ccccc1 54462090 NKAKEKGJKAHUER-SFHVURJKSA-N 305.381 2.921 30 40 DFEB CS/C(=N/S(=O)(=O)c1ccc(C)cc1)NCc1ccco1 6923351 PNSIZSQCZHXOAY-UHFFFAOYSA-N 324.427 2.786 30 40 DFEB Cc1ccc(-n2nnnc2/C=C\Nc2ccccc2C#N)cc1 100972446 PKJKVRJCCQRWGQ-KHPPLWFESA-N 302.341 2.925 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)C3CCCC3)CC2)c(F)c1 58293909 QKHDPSQUQVPLPV-UHFFFAOYSA-N 301.365 2.536 30 40 DFEB CC/N=C(/NCCc1ccccn1)NCc1c(F)cccc1F 97022012 ZJNYMCPWQGGTGA-UHFFFAOYSA-N 318.371 2.658 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C/c2cccc([N+](=O)[O-])c2)cc1 15357012 YUSWTKHNYNAASI-XNTDXEJSSA-N 304.327 2.711 30 40 DFEB COc1ccc(CCC/C(O)=N/S(C)(=O)=O)c(Cl)c1 78410913 KBNOIMCNZPCWRZ-UHFFFAOYSA-N 305.783 2.587 30 40 DFEB C=CCOc1c(I)cc(OC)cc1C=O 225273550 YBTQTUALWACTRZ-UHFFFAOYSA-N 318.110 2.677 30 40 DFEB C#CCN1C(=O)S/C(=C/c2cc(Cl)cc(OC)c2O)C1=O 15013917 KBJAOMWPEOQXOD-IZZDOVSWSA-N 323.757 2.724 30 40 DFEB CN(C(=O)c1ccc(C#N)cn1)c1cc(C#N)c2ccccc2n1 78985698 RKGLSRRPVLCAGT-UHFFFAOYSA-N 313.320 2.650 30 40 DFEB N=C(N)N/N=C\c1c[nH]c2ccc(OCc3ccccc3)cc12 4804251 QSPWKPNZOVWQDW-FBHDLOMBSA-N 307.357 2.564 30 40 DFEB C=CCSCC(=O)NCC1(c2ccc(F)cc2)CCOCC1 55454596 GQIXRECRICONTP-UHFFFAOYSA-N 323.433 2.909 30 40 DFEB COc1c(F)cc(NS(=O)(=O)c2ccccc2C#N)cc1F 55682628 QFWSCCBXZFOYKJ-UHFFFAOYSA-N 324.308 2.646 30 40 DFEB O=C(O)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1 3283672 UHEWKBSYFIQXOV-MHWRWJLKSA-N 305.403 2.516 30 40 DFEB CCN(CCC#N)Cn1nc(-c2ccccc2)n(C)c1=S 58267655 ZDMRCUJXXQBHES-UHFFFAOYSA-N 301.419 2.811 30 40 DFEB C/C(=N\NC(=S)NC1CCCCC1)c1cc(O)ccc1O 102377570 AVAGPTKBLXPLGE-LICLKQGHSA-N 307.419 2.619 30 40 DFEB C[C@H]1CN(C(C)(C)CNCc2cccc(C#N)c2)C[C@@H](C)O1 48355080 YLGHHAPXBNNILQ-GASCZTMLSA-N 301.434 2.536 30 40 DFEB COc1ccc(NC(=O)COc2ccc(/C=N\O)cc2)cc1 109671961 BFKGLIMHBCXKRY-YVLHZVERSA-N 300.314 2.521 30 40 DFEB COc1ccc(NC(=O)[C@H](Cc2ccc(C#N)cc2)C(C)=O)cc1 2617485 ZOXGOGXFBWYTDS-GOSISDBHSA-N 322.364 2.953 30 40 DFEB C[C@@](CC(=O)Nc1sccc1C#N)(C(=O)O)c1ccccc1 13255789 OVYCTMMBLICGEC-INIZCTEOSA-N 314.366 2.991 30 40 DFEB Cc1nn(Cc2cccc(Br)c2)c(=O)c(C#N)c1C 19354997 DCGTYYSODASNPW-UHFFFAOYSA-N 318.174 2.543 30 40 DFEB NC(=S)N/N=C/c1ccn(-c2ccccc2C(F)(F)F)c1 9096349 RFCHLQOMOTXVHQ-CNHKJKLMSA-N 312.320 2.663 30 40 DFEB C=CCNC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9112250 OIRDQWHTRNLKKV-UHFFFAOYSA-N 313.323 2.723 30 40 DFEB Cc1nn(CCOc2ccccc2C(F)(F)F)c(N)c1C#N 96007443 NVFMNEMLNBAQIK-UHFFFAOYSA-N 310.279 2.743 30 40 DFEB CC(C)Oc1ccc(NC(=O)N2CCCN(C)CC2)cc1C#N 97052264 OIGLIQFXJYDGSG-UHFFFAOYSA-N 316.405 2.515 30 40 DFEB CC(C)CCC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 75180885 SNDMMPOAPFXXFS-UHFFFAOYSA-N 315.417 2.894 30 40 DFEB N#Cc1cccc(C(=O)Nc2cccc(CN3CCOCC3)c2)c1 35670814 FUPRFLFIRSOKTJ-UHFFFAOYSA-N 321.380 2.643 30 40 DFEB C=CCN(C)C(=O)Nc1cccc(-c2nc(COC)no2)c1C 225422556 XUVMXZYZBKORRT-UHFFFAOYSA-N 316.361 2.841 30 40 DFEB C=CCNC(=O)Nc1ccc(Br)c(C(=O)OC)c1 96491599 HSKYWRFJGHMDCB-UHFFFAOYSA-N 313.151 2.543 30 40 DFEB N#Cc1ccc(NC(=O)NCC[C@H]2C(=O)Nc3ccccc32)cc1 102899642 QGIIVEWRRYOYKJ-OAHLLOKOSA-N 320.352 2.806 30 40 DFEB CC1(/C(O)=N/S(=O)(=O)Cc2ccon2)CCCCCC1 97081001 IUVFHIBTYDACHF-UHFFFAOYSA-N 300.380 2.821 30 40 DFEB CCn1c(SCC#N)nc2sc3c(c2c1=O)CCCC3 2295171 WBIYWRGHTIHZFS-UHFFFAOYSA-N 305.428 2.972 30 40 DFEB C=CCn1c(COc2ccccc2F)nnc1SCC#N 3374233 NTTNVZJVIYLLNC-UHFFFAOYSA-N 304.350 2.798 30 40 DFEB Cc1oc(/N=C/c2cc([N+](=O)[O-])c(O)cc2O)c(C#N)c1C 5792535 SVUVMESFPUMFTM-OMCISZLKSA-N 301.258 2.838 30 40 DFEB N#Cc1ccnc(NC[C@@H]2CCc3ccccc3N2)c1[N+](=O)[O-] 95414912 XRYDTPQHNDVIKC-ZDUSSCGKSA-N 309.329 2.700 30 40 DFEB Cc1ocnc1CNC(=O)Nc1cc(C#N)ccc1OC(C)C 92734256 CQCGHJBFQRJAQN-UHFFFAOYSA-N 314.345 2.964 30 40 DFEB O/C(=N\c1nnc(-c2ccccn2)s1)OCC(F)(F)F 39947133 UPDVFAXOVGGIIE-UHFFFAOYSA-N 304.253 2.725 30 40 DFEB in-vitro N#Cc1cccnc1SCC(=O)NCc1ccc(F)cc1F 71326952 VQUZZWCEIIDOCF-UHFFFAOYSA-N 319.336 2.640 30 40 DFEB Cc1ccc(CNC(=O)COC(=O)c2cccc(C#N)c2)cc1C 72333954 XPFONFHHXMAHBE-UHFFFAOYSA-N 322.364 2.648 30 40 DFEB CC(C)Cc1ccc([C@@H](C)C(=O)ON2C(=O)CCC2=O)cc1 138574360 GKBIYHJLCVDJAP-GFCCVEGCSA-N 303.358 2.596 30 40 DFEB Cc1cc(C(=O)N(CCC#N)Cc2ccccn2)ccc1[N+](=O)[O-] 69739453 BRQBFWRHKVGSIU-UHFFFAOYSA-N 324.340 2.854 30 40 DFEB N#Cc1cccc(C(=O)Nc2ccccc2-c2ccc(=O)[nH]n2)c1 96097787 SPIZEUUMRBXSES-UHFFFAOYSA-N 316.320 2.561 30 40 DFEB CC1(C)OB(c2ccc(C=O)cc2C(F)(F)F)OC1(C)C 394513117 FTVXAOLWMJCMFK-UHFFFAOYSA-N 300.085 2.817 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1cccc(F)c1 2601641 BJEIEQUSPGTTGO-CQSZACIVSA-N 304.390 2.988 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1 102697570 MWDULRHDIWUBIP-UHFFFAOYSA-N 324.365 2.749 30 40 DFEB Cc1cc(N2CCC[C@@H](CO)C2)n2c(nc3ccccc32)c1C#N 12629776 PMZDFJRSPVQQED-CQSZACIVSA-N 320.396 2.876 30 40 DFEB CC1=C(/N=C/c2ccc([N+](=O)[O-])cc2)[C@@H](N)N(c2ccccc2)N1 51330076 ACJLERZNLGKNQL-WAKXPGHKSA-N 323.356 2.555 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cccs1 3346189 RJEBTFJEAVZBPE-ONEGZZNKSA-N 318.379 2.876 30 40 DFEB CN(CCCc1n[nH]c(N)c1C#N)c1nc2ccccc2s1 48344436 YPFSCWSMAUMGBQ-UHFFFAOYSA-N 312.402 2.542 30 40 DFEB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(C#N)CC1 63987553 ANPKRBRPIRUCRZ-UHFFFAOYSA-N 316.449 2.851 30 40 DFEB CC(C)N1CC(=O)C(c2nc(-c3ccc(F)cc3)cs2)=C1N 7003490 QROXIQWIFJMTJI-UHFFFAOYSA-N 317.389 2.870 30 40 DFEB CC(C)c1nnc(SCC(=O)Nc2ccccc2C#N)o1 20034537 DUCIRLPUBSTJEQ-UHFFFAOYSA-N 302.359 2.795 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C=O)[C@@H]2c2ccc(F)cc2)cc1 218658551 JCZRHEAMODDNHH-ULQDDVLXSA-N 318.369 2.889 30 40 DFEB C=CCn1c(C2CC2)nnc1[S@](=O)Cc1sc(C)nc1C 96461447 UKIMYYKGPICCFR-NRFANRHFSA-N 322.459 2.723 30 40 DFEB Cc1oncc1CN1CCC[C@@H](COc2cc(C#N)ccn2)C1 1776001352 OHQXQEUMYDRZJX-OAHLLOKOSA-N 312.373 2.541 30 40 DFEB CN(C[C@H](O)c1ccc(F)cc1)c1ncc(C#N)cc1Cl 78650345 IJIYDZRSYQQERS-AWEZNQCLSA-N 305.740 2.916 30 40 DFEB CN(c1cccc(/N=C/c2ccccc2O)c1)S(C)(=O)=O 19855646 HLVITQBEQJQRSI-LFIBNONCSA-N 304.371 2.539 30 40 DFEB COc1ccc(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1 1727726 UIVBALBJIQFSFO-UHFFFAOYSA-N 305.355 2.697 30 40 DFEB Cc1cnccc1O[C@@H]1CCN(c2ncc(C#N)cc2Cl)C1 1889093046 PCLIVEOIXZTMIG-CYBMUJFWSA-N 314.776 2.968 30 40 DFEB N#CCSc1nc(NC[C@H]2CCCO2)c2ccccc2n1 6476511 KHOYIKZANKBKPI-LLVKDONJSA-N 300.387 2.836 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)c1cnc(-c2ccccc2Cl)s1 103732487 JGFDHPKMKCCUEF-VIFPVBQESA-N 319.773 2.532 30 40 DFEB CN(C(=O)COC(=O)c1ccsc1)C1(C#N)CCCCC1 22538467 JWHIKXOUDCHUHA-UHFFFAOYSA-N 306.387 2.590 30 40 DFEB N#C[C@@H]1c2ccccc2CCN1C(=O)c1ccc([N+](=O)[O-])cc1 3149527 NHVIYDVUKJKDQY-MRXNPFEDSA-N 307.309 2.858 30 40 DFEB CCOc1ccc(C#N)cc1NCC(=O)N1CCC[C@@H](C)C1 58157862 WHPKKAOWLVVGLY-CYBMUJFWSA-N 301.390 2.627 30 40 DFEB Cc1cc(NC(=O)c2cc3ccccc3n2C)n(CCC#N)n1 58282233 YGTQBLBTOMCSQT-UHFFFAOYSA-N 307.357 2.849 30 40 DFEB CC1=NNC(=O)[C@H]1[C@@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N 104815711 NHEDVEFKXMUOED-OLZOCXBDSA-N 320.274 2.574 30 40 DFEB COc1cc(CC/N=C\c2cccnc2)c([N+](=O)[O-])cc1OC 104220475 WQCQEQVXSKNAJJ-WQRHYEAKSA-N 315.329 2.669 30 40 DFEB COc1ccccc1CNC(=O)[C@H](C)Oc1ccccc1C#N 15801005 ONXDQWRAYHCCML-ZDUSSCGKSA-N 310.353 2.651 30 40 DFEB C[C@H](Oc1cc(Cl)cc(Cl)c1)/C(O)=N/S(C)(=O)=O 66229806 DVBDDVZNTQDXAY-LURJTMIESA-N 312.174 2.677 30 40 DFEB CSC1=NC(C)=C(C(C)=O)[C@H](c2ccc3c(c2)OCO3)N1 408730258 GLLVTYOFLJNYGN-AWEZNQCLSA-N 304.371 2.642 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1cccs1)C2 96056925 QXGOVENYAFVZLT-RDJZCZTQSA-N 321.442 2.962 30 40 DFEB Cc1cccc(N(CCC#N)C(=O)CCNC(=O)C(C)(C)C)c1 69591680 CMBCOUBRMAJRCT-UHFFFAOYSA-N 315.417 2.794 30 40 DFEB CC[C@@H](C)NC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 11765177 TYJJGWCHMDTYMH-NXEZZACHSA-N 302.765 2.805 30 40 DFEB O=C1CN2C(=C1c1ccccc1)NC(=O)c1c2sc2c1CCC2 16807783 KAQZVELTHMCKPF-UHFFFAOYSA-N 322.389 2.738 30 40 DFEB N#C[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1cnn(-c2ccccc2)c1 101901468 HAZSHLLUVWTMQD-USJZOSNVSA-N 318.380 2.765 30 40 DFEB NC(=S)N/N=C/c1ccc(-c2nc3ccccc3s2)o1 541612 JAOICFFMCAGLSG-VIZOYTHASA-N 302.384 2.723 30 40 DFEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 8254563 XKVZZOSPMGDKGZ-OFQRWUPVSA-N 301.459 2.869 30 40 DFEB biogenic,in-vitro CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2ccsc2)c1 44027769 JNTVTMRRYJHOSI-VOTSOKGWSA-N 321.423 2.895 30 40 DFEB CN1C(=O)N(c2ccc(C#N)cc2)C(=O)[C@@H]1c1cccc(F)c1 58329751 VZMGAWFPRRJVOU-HNNXBMFYSA-N 309.300 2.837 30 40 DFEB Cc1ccc(OCC(=O)NC2(C#N)CCSCC2)cc1C 89643231 WOWXXNOQDBFPQU-UHFFFAOYSA-N 304.415 2.588 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)CC[C@H](O)[C@@H]12 118929346 NGLDPSIPCZPWNW-IAMXYGRLSA-N 304.430 2.850 30 40 DFEB N#Cc1cccc(NC(=O)c2cccc(CN3CCCC3=O)c2)c1 12941498 UONXWDUTHVBKND-UHFFFAOYSA-N 319.364 2.933 30 40 DFEB Cc1ccc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)c(C)c1 7688477 SFTXWCUPXNGZSO-UHFFFAOYSA-N 314.410 2.996 30 40 DFEB O=S(=O)(C[C@@H]1CCCCO1)/N=C(\O)CCc1ccsc1 71892480 GKESQBJSRORSCY-LBPRGKRZSA-N 317.432 2.536 30 40 DFEB CN(Cc1cnn(C)c1)c1c(C#N)cnc2c(F)cc(F)cc12 71900385 APQGHXOVTBKPQZ-UHFFFAOYSA-N 313.311 2.755 30 40 DFEB CSCc1cc(F)ccc1CNC(=O)c1cc(C#N)c[nH]1 87483387 UKLBYPQZQMUYIM-UHFFFAOYSA-N 303.362 2.818 30 40 DFEB C#CCCN1CCC(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])CC1 75092308 XZTMFVSWZWPQQB-UHFFFAOYSA-N 315.373 2.697 30 40 DFEB Cc1ccc(C)c(OCC(=O)Nc2nn(C(C)C)cc2C#N)c1 75092029 CQSHEGLFGQULPG-UHFFFAOYSA-N 312.373 2.970 30 40 DFEB Cc1ccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1 72331299 JMOKZJBLJPGTSH-UHFFFAOYSA-N 305.381 2.829 30 40 DFEB S=C(N/N=C\c1ccc2c(c1)OCO2)NC1CCCCC1 32619731 CLTZTXNVQYXKIO-SXGWCWSVSA-N 305.403 2.546 30 40 DFEB N#C[C@@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 225665508 FHZRYRAFAURVRY-BZUAXINKSA-N 301.342 2.905 30 40 DFEB Cc1ccc(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 12783026 UVYLBFDETFRXNJ-LJQANCHMSA-N 319.364 2.834 30 40 DFEB CCOC(=O)C/C(CC)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16577095 TZSYZGZROAIVOP-NTEUORMPSA-N 324.293 2.634 30 40 DFEB COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 5961511 AAUGIJYOWKMARZ-SOOGHKCXSA-N 314.293 2.836 30 40 DFEB biogenic CC(C)OCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 100561075 SCJBAQCKEQRFJA-UHFFFAOYSA-N 307.777 2.921 30 40 DFEB CC(C)c1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2 20827327 HRHCAZCADITEKQ-UHFFFAOYSA-N 303.406 2.722 30 40 DFEB C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1sccc1C#N 32774232 RRKUCGKLZFRLMJ-VIFPVBQESA-N 316.338 2.509 30 40 DFEB COc1ccc([C@H]2CCCCCN2CC(=O)NCCC#N)cc1 22011662 NYBYMDWIVVMZOJ-QGZVFWFLSA-N 315.417 2.642 30 40 DFEB Cn1c(SCCCC#N)nnc1[C@@H]1COc2ccccc2O1 22211084 XNSKUSGTNMLDKB-ZDUSSCGKSA-N 316.386 2.723 30 40 DFEB Cc1ccccc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 23437534 NJFBNPDRBSJJNF-UHFFFAOYSA-N 319.408 2.825 30 40 DFEB C[C@@H](C(=O)O)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3209663 XAFFTECDEYKDQJ-GFCCVEGCSA-N 322.364 2.591 30 40 DFEB N#Cc1cccc(C(=O)OCC(=O)N2CCCc3ccccc32)c1 3509252 IUMJZTWYBYNJTP-UHFFFAOYSA-N 320.348 2.694 30 40 DFEB COc1ccc(-c2nnc(S)n2/N=C\c2ccncc2)cc1 4754943 HBDFELCMSGPKLE-YVLHZVERSA-N 311.370 2.520 30 40 DFEB C[C@](C#N)(NC(=O)COc1cccc(Br)c1)C1CC1 12569473 YTRYNIHBDRZNBB-CQSZACIVSA-N 323.190 2.636 30 40 DFEB C[C@]1(c2ccccc2F)NC(=O)N(Cc2cccc(C#N)c2)C1=O 58201756 PJXMULOXYMGKPG-GOSISDBHSA-N 323.327 2.665 30 40 DFEB CC(C)=C[C@H]1[C@@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C1(C)C 11265733 UHEUVRNZPNPYJI-ZFWWWQNUSA-N 318.417 2.721 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)CC[C@H]2CCCO2)cc1C 48474682 CUBXKZPICZLSEJ-CYBMUJFWSA-N 311.403 2.908 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(SC)cc1 4185128 NDYBERYASGAWBV-AWEZNQCLSA-N 318.398 2.766 30 40 DFEB CCCCN1C[C@H](C(=O)Nc2ccc(C#N)c(Cl)c2)CC1=O 8270495 KRTCORKWAODXKB-GFCCVEGCSA-N 319.792 2.799 30 40 DFEB CC[C@@](C)(C#N)NC(=O)Cc1c(C)nn(-c2ccccc2)c1C 69413871 OTCRWWIDWDBWHN-SFHVURJKSA-N 310.401 2.840 30 40 DFEB CC1CCC2(CC1)NC(=O)N(/N=C/c1ccc(F)c(F)c1)C2=O 8521612 JVRHPERRKGGGOG-DJKKODMXSA-N 321.327 2.799 30 40 DFEB Cc1ccsc1CN(C)c1ncnc2c1cnn2CCC#N 97200069 BENSXFOJNFVXEH-UHFFFAOYSA-N 312.402 2.746 30 40 DFEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 408725646 NCEDINSMCGPJHS-YFCNTNLISA-N 306.365 2.526 30 40 DFEB N#Cc1ccccc1S(=O)(=O)N1[C@H]2CC[C@H]1CC(=C1CC1)C2 675008137 DKFDLRKOSPJXGP-HOTGVXAUSA-N 314.410 2.964 30 40 DFEB N/C(=N\CCc1ccc(Cl)cc1)Nc1ncccc1[N+](=O)[O-] 225241269 SLLOMKTUXQVHNH-UHFFFAOYSA-N 319.752 2.613 30 40 DFEB N#Cc1ccc(N2CC[C@]3(C[C@@H](Oc4cccnc4)CO3)C2)cc1 96072462 MFJPBFYZOQPZIC-MOPGFXCFSA-N 321.380 2.770 30 40 DFEB COC(=O)c1sc(NC(=O)/C=C/c2ccco2)c(C#N)c1C 556076 SNBJPAZALMWWAK-AATRIKPKSA-N 316.338 2.960 30 40 DFEB Cc1ncc(CO)c(/C=N\OCc2cccc(Cl)c2)c1O 16979311 LKDWXPVAWGWHJB-WSVATBPTSA-N 306.749 2.792 30 40 DFEB COc1cc(/C=N/n2c(C)nnc2S)ccc1OCC(C)C 5486189 BKZPEYMDBSKVAP-LZYBPNLTSA-N 320.418 2.801 30 40 DFEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1cccc(OC)c1)CCO2 2055746054 FNCOLYKXAXAXLK-KZNAEPCWSA-N 303.402 2.630 30 40 DFEB C#CCn1/c(=N/C(=O)C2CC2)sc2cc(OCC)ccc21 100875924 UUDCUFLGBIGMGD-MSUUIHNZSA-N 300.383 2.572 30 40 DFEB Cc1ccn(Cc2csc(-c3ccccn3)n2)c(=O)c1C#N 97141186 DTJWZCSAZAJUPM-UHFFFAOYSA-N 308.366 2.595 30 40 DFEB C[C@H]1CCCC[C@H]1N1CNC(=Nc2nc3ccccc3o2)NC1 9111170 RJQPFGCISMWEKW-GXTWGEPZSA-N 313.405 2.804 30 40 DFEB CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 64307908 OBYQPIAUVHJDQG-BJMVGYQFSA-N 317.366 2.660 30 40 DFEB C[C@H]1C(=O)C(c2nc3ccccc3[nH]2)=C(N)N1c1ccccc1 84925003 SPBBEFQUZYXOHN-NSHDSACASA-N 304.353 2.668 30 40 DFEB C#Cc1cccc(N(C)C(=O)c2ccnc(O[C@H]3CCOC3)c2)c1 97373644 TXAJGRMWTBAFFW-KRWDZBQOSA-N 322.364 2.507 30 40 DFEB CC(C)CC/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519865 XPVNSCCJPJLHPQ-UHFFFAOYSA-N 313.404 2.773 30 40 DFEB COc1ccc(NCC(=O)N[C@](C)(C#N)C(C)C)cc1Cl 15294089 WSSJURBIBLFDBO-OAHLLOKOSA-N 309.797 2.815 30 40 DFEB C[C@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 100162042 WKUYPBGUPZBBBB-KVQMYJSTSA-N 324.315 2.800 30 40 DFEB Nc1nonc1NC1=CC(=O)C[C@H](c2cccc(Cl)c2)C1 102331009 YZAHVPRBIUDBSI-SECBINFHSA-N 304.737 2.748 30 40 DFEB CC(C)(C)CC(=O)NCC(=O)[C@@H](C#N)c1ccc2ccccc2n1 58218807 SERHRMZTHHLWQQ-AWEZNQCLSA-N 323.396 2.963 30 40 DFEB O=C(NCC#Cc1ccccc1)c1cnc(-c2ccccc2)nc1 58417569 IKLTWRDNFMXWNX-UHFFFAOYSA-N 313.360 2.925 30 40 DFEB C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12 118917850 OBKBVYFGWVTJCL-AAWIKGOXSA-N 304.430 2.706 30 40 DFEB N#Cc1ccc(SC[C@H]2CNC(=O)O2)cc1C(F)(F)F 96007246 DFRGYXPEOXAZKV-MRVPVSSYSA-N 302.277 2.778 30 40 DFEB CCN1C(=O)/C(=N/N=C/c2cccc3c2OCO3)c2ccccc21 71798814 SBFMOOOAYMHJAT-QZAMUAOBSA-N 321.336 2.605 30 40 DFEB CCN(C(=O)c1ccc(C)[nH]c1=O)[C@H](C)c1ccc(C#N)cc1 75121997 CLBNAGBVIUAGCY-CYBMUJFWSA-N 309.369 2.778 30 40 DFEB CN(C(=O)c1cc(C#N)cn1C)c1ccc(-c2ccccc2)nn1 89749958 UCADHESVLOPEMQ-UHFFFAOYSA-N 317.352 2.630 30 40 DFEB CC/N=C1\S/C(=C/c2ccc(C(=O)O)cc2)C(=O)N1CC 27530322 HPBMOCKZRVMJFE-KFGALDLDSA-N 304.371 2.697 30 40 DFEB N#CCCCS(=O)(=O)NC1CC(c2cccc(Cl)c2)C1 96428460 UNZNPWAYSLLPMV-UHFFFAOYSA-N 312.822 2.809 30 40 DFEB N#Cc1ccc(N2CC[C@H](COc3ccc(C4CC4)nn3)C2)cn1 1888846784 QPFMXEOLZWROGN-ZDUSSCGKSA-N 321.384 2.526 30 40 DFEB CCc1nccn1CC1CN(c2ncc(C#N)cc2Cl)C1 2086881863 PWQXAMLXVIBPBD-UHFFFAOYSA-N 301.781 2.502 30 40 DFEB N#Cc1cccc(C(=O)NC[C@@H]2CCCN2c2ccccc2)c1 207987319 YBLPPOBRBHQDBB-SFHVURJKSA-N 305.381 2.957 30 40 DFEB CCOc1ccc(CC(=O)C2=C(N)CCCC2=O)cc1OCC 100168016 PXYRSYISZDPBQY-UHFFFAOYSA-N 317.385 2.561 30 40 DFEB Cc1cc(C)n(-c2nncn2/N=C/c2ccccc2Cl)n1 535955 UOHFHWFENLCTCJ-CAOOACKPSA-N 300.753 2.616 30 40 DFEB CCOc1ccccc1/C=N/NC(=S)Nc1cccnc1 3285788 SKUTZHSHRTVACA-LICLKQGHSA-N 300.387 2.801 30 40 DFEB C=CCN(CC=C)CC(=O)Nc1cccc(Oc2cnccn2)c1 4108372 DQUKHDSUNRIUIS-UHFFFAOYSA-N 324.384 2.881 30 40 DFEB CN(C)c1ccc(CCCNC(=O)c2ccc(C#N)cc2)cc1 23001823 XBLGSRXAKQYTMO-UHFFFAOYSA-N 307.397 2.987 30 40 DFEB C[C@@H]1CCC[C@@H](C)N1C(=O)CO/N=C(/N)c1ccc(Cl)cc1 29465204 LMXIILLLUNYAQB-VXGBXAGGSA-N 323.824 2.766 30 40 DFEB CCc1nc([C@@H](C)NC(=O)COc2ccccc2C#N)cs1 78881164 BYVFKGYGOLECDD-LLVKDONJSA-N 315.398 2.833 30 40 DFEB N#C[C@@H](NC(=O)[C@@H]1CC12CCOCC2)c1ccc(Cl)cc1 95407934 UXKCCEZIJUOQNN-UONOGXRCSA-N 304.777 2.838 30 40 DFEB CSc1ccc(S(=O)(=O)NC2(C#N)CCCCC2)cc1 95944599 BORUBSCYFWGYAU-UHFFFAOYSA-N 310.444 2.913 30 40 DFEB N#Cc1ccc(CNC(=O)c2cccc(-n3cccn3)c2)c(F)c1 96408071 YJVXPYUHXBBPAJ-UHFFFAOYSA-N 320.327 2.813 30 40 DFEB CC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100612992 NCFDOXWUWRWZFU-DNUAJFIVSA-N 320.352 2.846 30 40 DFEB C=C(C)CN(CC)C(=O)Nc1ccnn1-c1nc(C)cc(C)n1 190418237 LFLZNRMZRYRHLE-UHFFFAOYSA-N 314.393 2.709 30 40 DFEB O=C(CCC=C1CCN(C(=O)OCc2ccccc2)CC1)NO 257238835 HMSGBLMDSYYYOB-UHFFFAOYSA-N 318.373 2.631 30 40 DFEB C#CC(C)(C)OC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OCC(=C)Cl 500772 FPSHTZYXFHJOHF-RQJABVFESA-N 322.788 2.675 30 40 DFEB C=CCN1C(=O)/C(=C\c2cccs2)C(C(=O)OCC)=C1C 12413454 CPPYNMRZZPIAGE-RAXLEYEMSA-N 303.383 2.997 30 40 DFEB N#Cc1ccc(COC(=O)Cc2ccc3c(c2)OCCO3)cc1 7556227 IAOVLBOYZMYXTK-UHFFFAOYSA-N 309.321 2.615 30 40 DFEB COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1CC#N 61927083 IPFRZPYAANSJFD-JQHSSLGASA-N 300.402 2.887 30 40 DFEB N#CC1(C(=O)NCc2ccccc2Cn2ccnc2)CCCC1 24437550 WWFCTYSWYOCCBI-UHFFFAOYSA-N 308.385 2.632 30 40 DFEB C=C(Br)CNC(=O)c1cc(Cl)c2c(c1)OCO2 49298930 DZAHIVMXLKAAIU-UHFFFAOYSA-N 318.554 2.707 30 40 DFEB N#Cc1cc(F)ccc1N1CCC(NC(=O)C2CCC2)CC1 95403178 MPYYQJZZSXCKRE-UHFFFAOYSA-N 301.365 2.582 30 40 DFEB C[C@@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C#N)cc1 7221951 SQXNAXLRBSPGHN-GFCCVEGCSA-N 323.352 2.769 30 40 DFEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1cccc(F)c1C#N 69667170 MKPOMPMGEMZQOR-IRXDYDNUSA-N 301.365 2.677 30 40 DFEB Cc1oc(C#N)cc1C(=O)NCc1nccn1-c1ccccc1 225787628 GXKNKSGVDFDUJD-UHFFFAOYSA-N 306.325 2.575 30 40 DFEB C=C(C)CN(CC)C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 89312820 GATUUZSOCSKOQZ-UHFFFAOYSA-N 310.419 2.828 30 40 DFEB CN(CCCc1n[nH]c(N)c1C#N)c1ccc2ccc(F)cc2n1 89346088 TYNHVQUIVXROOE-UHFFFAOYSA-N 324.363 2.620 30 40 DFEB C[C@](C#N)(NC(=O)COc1cccc(C(F)(F)F)c1)C1CC1 48343528 MVBYNVMPNMMCRW-CQSZACIVSA-N 312.291 2.893 30 40 DFEB N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(F)c1F 3458883 NFPQWAOGPOHOJR-UHFFFAOYSA-N 312.272 2.776 30 40 DFEB C=CCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1 20130270 GKGZWOWRYAFHDQ-UHFFFAOYSA-N 317.366 2.766 30 40 DFEB COc1ccc(C(C)=O)cc1CC(=O)NC1(C#N)CCCCC1 71815534 IOEFYWTVGZKYPP-UHFFFAOYSA-N 314.385 2.783 30 40 DFEB C#CCNC(=O)c1ccc(N2CC=C(c3cccs3)CC2)nc1 72287543 RAYJKARCXHYNHI-UHFFFAOYSA-N 323.421 2.800 30 40 DFEB C=CCNC(=O)C1CCN(c2nc3ccccc3s2)CC1 35290026 QKPZMCIFPBINAU-UHFFFAOYSA-N 301.415 2.815 30 40 DFEB N#CCCN(Cc1cccnc1)C(=O)Cc1noc2ccccc12 63485106 MPJXLLSNJDHHEZ-UHFFFAOYSA-N 320.352 2.708 30 40 DFEB CC1(C)OB(c2cc(CO)c(Cl)cc2Cl)OC1(C)C 1776010736 NHBAGROBXZPKMI-UHFFFAOYSA-N 302.994 2.785 30 40 DFEB NC(=O)COc1ccccc1/C=C1\Sc2ccccc2C1=O 4735037 GRZNIYAFPYPPDN-DHDCSXOGSA-N 311.362 2.880 30 40 DFEB N#Cc1ccccc1S(=O)(=O)NCc1ccccc1Cl 7375258 FATOUYOJVZLDFS-UHFFFAOYSA-N 306.774 2.690 30 40 DFEB COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c(O)c1 7890660 OMJCHZSIEAYFBS-LICLKQGHSA-N 300.314 2.935 30 40 DFEB C=CCNC(=O)[C@H](C)Nc1ccc(NC(=O)C(C)(C)C)cc1 12591037 MUYVQQBDSMOBFZ-LBPRGKRZSA-N 303.406 2.774 30 40 DFEB Cc1cc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)on1 32835985 FNGDANNKYFBSNX-UHFFFAOYSA-N 311.297 2.904 30 40 DFEB C#CCNC(=O)[C@@H](C)Sc1nnc(CCC2CCCCC2)o1 96480753 YQZFURSDEFUMMX-GFCCVEGCSA-N 321.446 2.813 30 40 DFEB COC(=O)c1ccc(N/C=C\C(=O)C2=C(O)CCCC2=O)cc1 100281644 QAUBCCCQNLJDLD-KTKRTIGZSA-N 315.325 2.533 30 40 DFEB biogenic N#Cc1cc([N+](=O)[O-])ccc1Nc1cnn(C[C@@H]2CCCO2)c1 43272485 BHFCDJXYVKXPKB-AWEZNQCLSA-N 313.317 2.586 30 40 DFEB COc1ccc(Cl)cc1NCCC(=O)N(C)C[C@H](C)C#N 58341840 PPDOJLRPSSRGJZ-LLVKDONJSA-N 309.797 2.769 30 40 DFEB C=CC[C@H]1S/C(=N\N=C\c2ccc(OCCC)cc2)NC1=O 12843903 AVMRRVHGECEWQM-SWEABUAFSA-N 317.414 2.973 30 40 DFEB N#Cc1nc(NCCNC(=O)CC2CCCC2)ccc1Cl 72945006 BWYAWBKTZRKDRS-UHFFFAOYSA-N 306.797 2.715 30 40 DFEB COc1ccc(NC(=O)/C=N/OCc2ccc(C#N)cc2)cc1 15396916 ZYGMCAMVLCQIBO-YBFXNURJSA-N 309.325 2.708 30 40 DFEB N#Cc1ccc(C(F)(F)F)nc1NCCn1cnnc1C1CC1 75109735 BSPVFARGLGIUSA-UHFFFAOYSA-N 322.294 2.553 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cccc(Br)c2)C1=O 409148394 YVZCBLWBMYLKAK-DHZHZOJOSA-N 307.147 2.528 30 40 DFEB C=C(C)[C@H]1CC=C(COC(=O)[C@@H]2CCCN(C(N)=O)C2)CC1 80408113 CMRPDDDPJWJFKV-LSDHHAIUSA-N 306.406 2.623 30 40 DFEB C=CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCCC1 226278609 XFROLFOQRPQPRB-UHFFFAOYSA-N 312.373 2.600 30 40 DFEB CCc1nc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)cs1 69739461 FZSZPRZPTFJOND-UHFFFAOYSA-N 321.427 2.543 30 40 DFEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3cccc(C)n3)C2)C1 96223568 PMRPRJSQMBDGMP-ROUUACIJSA-N 302.418 2.716 30 40 DFEB CC(=O)N[C@@H](CC(=O)OCc1ccccc1C#N)c1ccccc1 11343146 WJERYUMDTVSVOI-SFHVURJKSA-N 322.364 2.869 30 40 DFEB CC1CCC2(CC1)NC(=O)N(/N=C/c1ccc(F)cc1)C2=O 6687301 COKWAMDHGHYNDI-VCHYOVAHSA-N 303.337 2.660 30 40 DFEB C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1C#N 7221918 DNBBVUURTGSGDR-LBPRGKRZSA-N 323.352 2.769 30 40 DFEB Cc1ccc(C#N)c(N2CCC(N(C)c3ccccn3)CC2)n1 1889102709 XPAXVWYZWATZEL-UHFFFAOYSA-N 307.401 2.762 30 40 DFEB O=C1C=C(C(=O)c2ccccc2)C(=O)C=C1C(=O)c1ccccc1 3583057 OPZHEBPPVBIZCV-UHFFFAOYSA-N 316.312 2.757 30 40 DFEB Cc1ocnc1C(=O)[C@H](C#N)C(=O)Nc1ccc(F)c(Cl)c1 105758090 VBDYQMNHIDSBSC-VIFPVBQESA-N 321.695 2.737 30 40 DFEB N#Cc1nc(NCC[S@](=O)c2ccccc2)ccc1Cl 95398037 MJVMAUVMXANODW-HXUWFJFHSA-N 305.790 2.826 30 40 DFEB CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 8300471 QSFUZMAVLAIWOO-YQQAZPJKSA-N 312.417 2.800 30 40 DFEB biogenic,in-vitro N#Cc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 58328067 XFALKGGDOIWRHO-UHFFFAOYSA-N 302.337 2.674 30 40 DFEB Cc1nnc(NC[C@H](O)c2ccc(Cl)cc2)c(C#N)c1C 29525789 YOHNPBCTXADVSX-AWEZNQCLSA-N 302.765 2.764 30 40 DFEB N#CCNC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1 60336371 YORXVQKFXOEWOL-QGZVFWFLSA-N 304.353 2.634 30 40 DFEB COc1cc(C#N)ccc1O[C@@H](C)c1nc2ccccc2c(=O)[nH]1 12913482 LGQCNLRIWRTRST-NSHDSACASA-N 321.336 2.943 30 40 DFEB N#CCSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 4494165 BNCLXPLVMILJDY-CYBMUJFWSA-N 318.377 2.879 30 40 DFEB Cc1ncc(/C(O)=N/S(=O)(=O)c2ccccc2Cl)s1 71803803 SPJLLSGVUYAAGN-UHFFFAOYSA-N 316.791 2.798 30 40 DFEB O=C1CSC(=S)N1/N=C\c1cccc(Br)c1 33933865 MQSXHSFIZCHKOP-XGICHPGQSA-N 315.217 2.643 30 40 DFEB C=C(C)COCCNC(=O)N[C@@H]1CCOc2c(C)cccc21 191120708 PLXUCJNARJSALZ-OAHLLOKOSA-N 304.390 2.711 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(OC)cc1)C2 96214758 GAMTXFZFFLDREX-IBGZPJMESA-N 314.429 2.952 30 40 DFEB CC(C)(C#N)C(=O)NC[C@H](O)c1c(Cl)cccc1Cl 96420023 WZEGWLZWIOZQOR-JTQLQIEISA-N 301.173 2.693 30 40 DFEB Cc1ccc(CN(C)C(=O)NCc2ccc(C#N)cc2F)o1 252507335 WHTIAVRYLGCMCC-UHFFFAOYSA-N 301.321 2.940 30 40 DFEB N#Cc1ccnc(N2CCN(c3snc4ccccc34)CC2)c1 69595251 UEDQYZIGLTYRMC-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/C=C/c1ccccc1 169616517 AXLRTSCFEIFQHV-CKIYYERTSA-N 306.365 2.883 30 40 DFEB C#CC[C@@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)O 169748338 OPGULWPUYIHQRI-MRXNPFEDSA-N 321.332 2.959 30 40 DFEB Cc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)no1 42062750 WTJOEHPPYWVOMU-UHFFFAOYSA-N 308.259 2.783 30 40 DFEB C[C@@]1(c2ccccc2F)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 58191052 NAPHKFAXPLWLHB-SFHVURJKSA-N 323.327 2.665 30 40 DFEB Cc1ncc(CO/N=C/C(=O)Nc2ccc(F)cc2F)s1 58433870 WVYMOVHIJKWOST-UBKPWBPPSA-N 311.313 2.871 30 40 DFEB COc1ccc(S(=O)(=O)/N=C(\O)C2CCCC2)cc1OC 95385805 XOGZNKOZPBNFBC-UHFFFAOYSA-N 313.375 2.539 30 40 DFEB N#Cc1ccc([C@@H](NCc2ccccc2)P(=O)(O)O)cc1 12997459 JCFZIZYTCYSFRD-HNNXBMFYSA-N 302.270 2.524 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1cccnc1 18195610 ZJUJTUIARHHVSN-LBPRGKRZSA-N 310.357 2.711 30 40 DFEB CC(C)c1nc([C@H]2CCCN(C(=O)C3(C#N)CCC3)C2)no1 72290100 IUZFUNFPFLDZOF-LBPRGKRZSA-N 302.378 2.593 30 40 DFEB COc1ccccc1Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225883316 TYYARUTXOZIXKY-ZDUSSCGKSA-N 313.357 2.922 30 40 DFEB Cc1nc(N)nc(Cc2ccc(Br)cc2)c1C#N 223699730 YYBLCUDUKFSJSX-UHFFFAOYSA-N 303.163 2.592 30 40 DFEB COc1cc(C#N)ccc1OC[C@H](O)c1c(F)cccc1F 95439035 WEAUQZBOEGYZCU-ZDUSSCGKSA-N 305.280 2.957 30 40 DFEB N#Cc1ccc(CN2CC[C@]3(CCOC3)C2)c(Br)c1 96496415 FXFYXZUWCUZDJF-HNNXBMFYSA-N 321.218 2.933 30 40 DFEB N#Cc1ccnc(OC[C@H]2CCCN(c3cccnc3C#N)C2)c1 1776007759 CXGDXMQYOXDMBA-HNNXBMFYSA-N 319.368 2.515 30 40 DFEB CC(C)(C)NC(=O)[C@H]1CCN(c2cc(C#N)c3ccccc3n2)C1 1889109022 WGILTYGJQKUFJJ-ZDUSSCGKSA-N 322.412 2.847 30 40 DFEB N#C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCCC1 4492159 KSQGLTFLYUNMBR-YNRUJBALSA-N 314.349 2.740 30 40 DFEB CCc1ccc(NC(=O)[C@@H](C#N)C(=O)CC[C@@H]2CCCO2)cc1 103504593 PCMKXNVCONVATC-HOTGVXAUSA-N 314.385 2.856 30 40 DFEB Cc1cc(C)c(C#N)c(SCC(=O)NCc2ccco2)n1 2886734 BEEYTWBCTDTOPJ-UHFFFAOYSA-N 301.371 2.572 30 40 DFEB CCC(=O)N1CCN([C@H](C#N)c2c(F)cccc2Cl)CC1 78949957 MWSHUWBRKRCVEH-CYBMUJFWSA-N 309.772 2.598 30 40 DFEB C=CCn1nnnc1NCc1cc(Cl)cc(Cl)c1OC 7602050 DJTSGOUDOGKMMZ-UHFFFAOYSA-N 314.176 2.787 30 40 DFEB O=C1Nc2ccc([N+](=O)[O-])cc2N/C1=C\C(=O)c1ccccc1 103984538 AFSPPJZKMZPUCU-ZROIWOOFSA-N 309.281 2.726 30 40 DFEB O=[N+]([O-])c1cccc(-c2nnc(/N=C(\O)C(F)(F)F)o2)c1 20496181 OQKCANWIPPEWCY-UHFFFAOYSA-N 302.168 2.795 30 40 DFEB Cc1ccccc1CCNc1ncnc2c1cnn2CCC#N 97200329 JNICVMUQWOMOOY-UHFFFAOYSA-N 306.373 2.703 30 40 DFEB CCC/C(C)=N/NS(=O)(=O)c1ccc(Br)cc1 4144926 BEBMBBKYKHBHHQ-UKTHLTGXSA-N 319.224 2.903 30 40 DFEB C#CCNC(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 65605276 UZUJRIRJLJKGEG-AWEZNQCLSA-N 310.357 2.606 30 40 DFEB N#CCSc1nnc(-c2ccc(Cl)cc2Cl)n1N 7653538 HVNDEBPWPCVDSJ-UHFFFAOYSA-N 300.174 2.581 30 40 DFEB C=CCOc1ccccc1CN1C(=O)/C(=N/O)c2ccccc21 96817304 HOHUXERHRNZHKI-HTXNQAPBSA-N 308.337 2.977 30 40 DFEB OCc1ccccc1CN/C(=N\C1CC1)NCc1ccccc1 75583183 WOZSXWKSRDHHCF-UHFFFAOYSA-N 309.413 2.577 30 40 DFEB N#Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(F)cn1 79306281 WMVPOLQFOROZNA-UHFFFAOYSA-N 311.725 2.547 30 40 DFEB Cc1cc([C@H](C)NC(=O)Cc2noc(C)c2C#N)c(C)s1 330728421 GZYNWEMKUZBWJD-VIFPVBQESA-N 303.387 2.953 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1cccc(C)c1 96532141 OIVBEHDJMHYVGE-UHFFFAOYSA-N 306.412 2.971 30 40 DFEB COc1ccc2sc(C(=O)N3CCOC[C@H]3C#N)c(C)c2c1 78997405 YMWUDRRRRQWALW-LLVKDONJSA-N 316.382 2.583 30 40 DFEB N#Cc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1 12551058 HEGTWJXOZOOLGB-UHFFFAOYSA-N 304.353 2.728 30 40 DFEB C#Cc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 4970496 MYEAUWRUKNGLQE-UHFFFAOYSA-N 318.376 2.725 30 40 DFEB N#Cc1ccccc1OCC(=O)OCCOc1ccccc1F 8142365 RICPQNGOYNPIBU-UHFFFAOYSA-N 315.300 2.698 30 40 DFEB N#Cc1ccc(NC[C@H]2CCN(CCc3cccs3)C2)nc1 65516892 FOJKNQRZGGCJLB-OAHLLOKOSA-N 312.442 2.991 30 40 DFEB O=C(/N=C1/NCCS1)C1(c2ccc(Cl)cc2)CCOCC1 84393241 IDDFSFPVWKKXDB-UHFFFAOYSA-N 324.833 2.607 30 40 DFEB COc1cc(N2CCOCC2)ccc1/C=N\c1cccc(O)c1 409246373 HKLNZLZJCSMAAG-UYRXBGFRSA-N 312.369 2.988 30 40 DFEB COC(=O)C1=C(C)N/C(=C/c2c(Cl)cccc2Cl)C1=O 408976179 QBMOWNOIQMDCBO-IZZDOVSWSA-N 312.152 2.954 30 40 DFEB CC/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1CC 12438672 BUZBTKMGTPBZBQ-JWFVMAOISA-N 306.387 2.713 30 40 DFEB COC(=O)c1cc(C#N)c(NCc2cccc(OC)c2)nc1C 15081341 PNPSZLCHHMHOJR-UHFFFAOYSA-N 311.341 2.669 30 40 DFEB N#Cc1ccc(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)cc1 13576074 XJBWLTAYLAXWMC-HNNXBMFYSA-N 323.377 2.565 30 40 DFEB C=CCCS(=O)(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1 79108389 UJAJUWIUEBRBCU-GFCCVEGCSA-N 322.430 2.592 30 40 DFEB COc1ccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637377 YYSIFJDKBGHSEN-CZUORRHYSA-N 318.336 2.726 30 40 DFEB C[C@@H](NS(=O)(=O)CC#N)c1ccc(Oc2ccccc2)cc1 95439648 NULLQWZKZMBUSF-CYBMUJFWSA-N 316.382 2.983 30 40 DFEB C=CC[C@@H]1S/C(=N\N=C/c2ccc(OCCC)cc2)NC1=O 5010270 AVMRRVHGECEWQM-FMNVXAMXSA-N 317.414 2.973 30 40 DFEB C=CCNc1nnc(SCC(=O)N2CCCC[C@@H]2C)s1 5783553 MCEKYZCEFDMEIT-JTQLQIEISA-N 312.464 2.629 30 40 DFEB COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OC(C)C 409350384 YEEWNCLCODXLKH-VIZOYTHASA-N 324.427 2.677 30 40 DFEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2cc(C)on2)n1 7188159 ZQKPQBWANNTKIT-LLVKDONJSA-N 316.386 2.986 30 40 DFEB CCC[C@@H](NC(=O)c1ccc(C#N)cc1)c1nnc2ccccn12 69416330 XNPIDEASPVESGF-OAHLLOKOSA-N 319.368 2.872 30 40 DFEB C#CCOc1ccc(OC)cc1/C=N/NCc1ccccc1OC 20761271 BERFBNHZSBAMTF-KGENOOAVSA-N 324.380 2.840 30 40 DFEB COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1cccc(F)c1 225877656 SQUWOUOGZRLILZ-LLVKDONJSA-N 303.337 2.543 30 40 DFEB CCN(CCC#N)CC(=O)N(C)CC12CC3CC(CC(C3)C1)C2 72308432 CXMOEPOUSUAPJK-UHFFFAOYSA-N 317.477 2.897 30 40 DFEB N#Cc1c(Cl)nsc1NC1CCN(c2ncccn2)CC1 44976034 TZZUCTOEPGLIFN-UHFFFAOYSA-N 320.809 2.539 30 40 DFEB Cc1cc(Cl)ccc1NC(=O)CO/N=C(\N)c1cccs1 50513008 ZJJQJKSGDURWEQ-UHFFFAOYSA-N 323.805 2.986 30 40 DFEB O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C/c1ccc(O)cc1 13544125 DELXDGQGKHWAPA-ZSOIEALJSA-N 310.265 2.645 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@@H](C)C1CC1 40468572 HYFKLBRMPZCKCE-CMPLNLGQSA-N 310.357 2.620 30 40 DFEB N#Cc1cccc(S(=O)(=O)NCc2ccccc2Cl)c1 5120607 COVACRYVQSUADA-UHFFFAOYSA-N 306.774 2.690 30 40 DFEB CCOc1cc(C#N)ccc1OS(=O)(=O)c1cccs1 16088308 FUPLXOQHLNPESO-UHFFFAOYSA-N 309.368 2.786 30 40 DFEB C[C@@H](SCCC(=O)N(CC#N)CC#N)c1ccc(F)cc1 69811807 QPMDCQARTBXRBO-GFCCVEGCSA-N 305.378 2.886 30 40 DFEB CC(=O)Nc1ccc(/C(C)=N/O[C@H](C)c2nnc(C)o2)cc1 98055687 GMAQSMUNOUKMCU-XTTRTJGBSA-N 302.334 2.838 30 40 DFEB COc1ccc(Br)cc1[S@](=O)CCCC#N 123481513 VAXHOAAUCVWBMD-INIZCTEOSA-N 302.193 2.869 30 40 DFEB CC1(C)OB(c2ccnc(NC(=O)c3ccccc3)c2)OC1(C)C 198024044 DLFRCALNIJJLII-UHFFFAOYSA-N 324.189 2.633 30 40 DFEB COc1ccc(/C=C2/Oc3cc(O)cc(O)c3C2=O)cc1OC 148497937 BZIWUSANDYRNLN-GIDUJCDVSA-N 314.293 2.731 30 40 DFEB CC[C@H](/C(=N/O)c1ccc(Cl)cc1Cl)S(C)(=O)=O 96524578 KSGRXTNRXDEJIK-PIYPRNMZSA-N 310.202 2.995 30 40 DFEB Cc1nc(SCCCN2CCCC2=O)c(C#N)c(C)c1C 58149087 VLWVEKZYWDSKNR-UHFFFAOYSA-N 303.431 2.983 30 40 DFEB N#CCOc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 18830478 HSFLFRHDQCMMOW-UHFFFAOYSA-N 311.297 2.678 30 40 DFEB CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O 1638353 CWCKYSOKAILEQL-UHFFFAOYSA-N 300.310 2.777 30 40 DFEB in-vitro C=CCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1 7594352 XOXBMPUCVIIUKA-UHFFFAOYSA-N 322.371 2.977 30 40 DFEB CC(C)(C)c1nc(C(C)(C)NC(=O)c2ccc(C#N)cc2)no1 58343077 DBTQOBANEYZYDA-UHFFFAOYSA-N 312.373 2.904 30 40 DFEB N#CC1(C(=O)Nc2cccc(CN3CCOCC3)c2)CCCC1 58393100 KJCYUORCTUNAJA-UHFFFAOYSA-N 313.401 2.541 30 40 DFEB C[C@]12CN(NC(=O)c3ccccc3F)[C@]3(C#N)C[C@@H]1CC[C@]23C 100920479 GGQVTTAQLILKDI-BIMQEMHKSA-N 313.376 2.875 30 40 DFEB C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ccc(F)cc2)C1=O 20795373 NDVHSLTVCBBLFA-GOSISDBHSA-N 323.327 2.665 30 40 DFEB O=C1/C(=C/c2csnn2)COc2c(Br)cccc21 48985461 GEQUGGMXQXPXNW-QPJJXVBHSA-N 323.171 2.959 30 40 DFEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)cc1 14168214 KCTODXMFQJJOQU-OAHLLOKOSA-N 317.352 2.578 30 40 DFEB C=CCNC(=O)[C@@H](C)Sc1nnc(C)n1C1CCCCC1 7775346 FXRQYMNYFIOFKF-LLVKDONJSA-N 308.451 2.875 30 40 DFEB N#C[C@H]1CCCC[C@@H]1OC(=O)c1csc(-c2cnccn2)n1 76020541 JCBJLYVQEHSKKL-MFKMUULPSA-N 314.370 2.839 30 40 DFEB C=CCNC(=O)[C@H](C)SCc1ccn(-c2ccccc2)n1 89478616 DNFWEFWYDOQBLV-ZDUSSCGKSA-N 301.415 2.796 30 40 DFEB C#C[C@@H](NC(=O)Cc1c[nH]c2cccc(Cl)c12)[C@@H]1CCCO1 521394283 YMBFFNILFZTNPR-HIFRSBDPSA-N 316.788 2.661 30 40 DFEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccoc1C(=O)OC 32854064 IAZPYGLAEOHWGF-OAHLLOKOSA-N 312.325 2.819 30 40 DFEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 226693852 LSGLUWLJSWJOJE-PIQZMFROSA-N 314.772 2.871 30 40 DFEB CCS(=O)(=O)C/C(=N/O)c1ccc(-c2ccccc2)cc1 96524454 QQPVZGJTGAPLQY-MSUUIHNZSA-N 303.383 2.967 30 40 DFEB C[C@@H](CC#N)NS(=O)(=O)Cc1ccc(Cl)cc1Cl 96499971 QEHZTJYFMOXBBX-QMMMGPOBSA-N 307.202 2.715 30 40 DFEB C=C1CCC(NC(=O)CCc2ccc(S(C)(=O)=O)cc2)CC1 675008077 VXMSLGXOSMOJQR-UHFFFAOYSA-N 321.442 2.638 30 40 DFEB COc1cccc(NC(=S)N/N=C/c2ccc(O)cc2)c1 3269234 FCQXVLMDCYMRGP-MHWRWJLKSA-N 301.371 2.721 30 40 DFEB COc1ccc([C@H](O)CNc2c(F)cc(C#N)cc2F)cc1 58424696 CGRPETBXUPIDPM-OAHLLOKOSA-N 304.296 2.991 30 40 DFEB CN1[C@@H]2CC[C@@H]1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C 100507602 MBGQGHRLHHVUQP-KHWMWJFFSA-N 321.424 2.876 30 40 DFEB COc1cccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)c1 4672243 UCMIHSJWKMRLCH-CXUHLZMHSA-N 304.305 2.911 30 40 DFEB Cc1c([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc(C#N)n1C 7088324 ZBIUSEDQMLXHKJ-KRWDZBQOSA-N 306.369 2.934 30 40 DFEB N#Cc1ccccc1NC(=O)NCc1ccc(N2CCCC2)nc1 69534049 MFVUDRUFRXFPLT-UHFFFAOYSA-N 321.384 2.875 30 40 DFEB CN(C)/C=N/c1nc2nccc(-c3cccc(Cl)c3)n2n1 18154068 PLWUUAKZHPPLRJ-RQZCQDPDSA-N 300.753 2.666 30 40 DFEB C[C@H](NC(=O)N[C@H](CO)c1ccccc1)c1cccc(C#N)c1 74918181 UHOZECQOEDMEQU-SUMWQHHRSA-N 309.369 2.652 30 40 DFEB COc1ccccc1[C@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 72233687 TWAOPEQEHXKXQC-QGZVFWFLSA-N 305.374 2.773 30 40 DFEB CCN1CCN(C[C@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 195575067 UJZSUORAXIORIA-CQSZACIVSA-N 320.868 2.897 30 40 DFEB Cn1cc([C@](C)(O)CNc2cc(C#N)ccc2C(F)(F)F)cn1 97096798 WEAUHKRZGYKCIM-CQSZACIVSA-N 324.306 2.630 30 40 DFEB C=CCn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21 354123 MSNKYWUMVXUQKF-UHFFFAOYSA-N 321.336 2.540 30 40 DFEB COc1ccccc1[C@H](O)CNc1ccc([N+](=O)[O-])cc1C#N 42109612 OIXGDUGHOMQIHY-OAHLLOKOSA-N 313.313 2.621 30 40 DFEB CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C=C(C)CC2)nc1 7785134 OSRXNOPAWMVSBB-GHRIWEEISA-N 322.434 2.620 30 40 DFEB C=CCOc1ccc(C(=O)Nn2cnc3ccccc32)cc1OC 27044005 DFKINMKSMHERBK-UHFFFAOYSA-N 323.352 2.994 30 40 DFEB CC(=O)c1csc(NC(=O)[C@H](C)Oc2ccccc2C#N)n1 29820953 QADHPOMDFSFSTR-JTQLQIEISA-N 315.354 2.623 30 40 DFEB COc1ccc(OC)c(/C=N/OCC(=O)N(C(C)C)C(C)C)c1 8224543 HADRPUCYVYUWCM-VCHYOVAHSA-N 322.405 2.700 30 40 DFEB CCc1nc([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)no1 72232038 XEBFFZFFAUKCMG-CYBMUJFWSA-N 316.405 2.812 30 40 DFEB C[C@@H](C[C@@H](O)c1cccs1)Nc1nccc(C#N)c1[N+](=O)[O-] 95973064 QWJAXQWQYKMHNA-GXSJLCMTSA-N 318.358 2.847 30 40 DFEB COCCC1(CNC(=O)N[C@H](C)c2ccc(C#N)cc2)CC1 89904747 UFIZFQPBNZIHAZ-CYBMUJFWSA-N 301.390 2.735 30 40 DFEB CCO[C@@](C)(C(=O)Nc1ccc(OC(C)=O)cc1C#N)C1CC1 225836850 MOSHTUHVBJPMAB-QGZVFWFLSA-N 316.357 2.627 30 40 DFEB C=C1CCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)CC1 264533683 YGCJCVDVSYRXDD-UHFFFAOYSA-N 307.415 2.661 30 40 DFEB CN(C)C(=O)c1cn(CCC#N)nc1-c1cccc(Cl)c1 5000329 VEAQYDWSTDAXER-UHFFFAOYSA-N 302.765 2.819 30 40 DFEB CC#C[C@](O)(C(=O)O[C@H]1C[C@H](C)N(C)C(C)(C)C1)C1CCCC1 5601252 BQMGCDFTZFMGQF-URLQWDBASA-N 321.461 2.736 30 40 DFEB COc1cc(/C=N/Nc2nc3ccccc3o2)cc(OC)c1O 4966014 QAPALEQOVQGNRY-RQZCQDPDSA-N 313.313 2.997 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CN1CCc2sccc2[C@@H]1C 50276676 NJYQJORPMDOVNW-LRDDRELGSA-N 305.447 2.722 30 40 DFEB CC(=O)Nc1cccc(Nc2nnc(SCC#N)s2)c1 32778987 OHUVBKQCKVABAV-UHFFFAOYSA-N 305.388 2.856 30 40 DFEB N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N 99616 FWVMGWSZOGISOQ-UHFFFAOYSA-N 302.322 2.749 30 40 DFEB C=CCOc1cccc(NS(=O)(=O)c2c(C)noc2C)c1 57124091 JHCCTSPVMGLHQS-UHFFFAOYSA-N 308.359 2.657 30 40 DFEB C#CCNC(=O)c1cc(C)nc2cc(Br)ccc12 48224244 ZNSMDITWLPTEDH-UHFFFAOYSA-N 303.159 2.669 30 40 DFEB C=CCN1C(=O)/C(=C2/SC[C@H](C)N2CC)SC1=S 100500338 BSMWDQLLFDTJEQ-HXFLENJLSA-N 300.474 2.659 30 40 DFEB N#Cc1ccccc1CN1CCN(C(=O)CC2CCCC2)CC1 29664025 FWJORCSBJIJWGI-UHFFFAOYSA-N 311.429 2.783 30 40 DFEB C#CCN1CCC(C(=O)N[C@H](CC)c2cc(F)ccc2F)CC1 96419088 FRRHQSUBBLUEFC-QGZVFWFLSA-N 320.383 2.877 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1ccc(F)cc1C#N 69876647 OMLISGIDWGZQTD-ZWKOTPCHSA-N 315.392 2.673 30 40 DFEB Cc1noc(C)c1CN/C(=N\C1CC1)NCc1cccs1 75583407 XZPSYOFYAJVWII-UHFFFAOYSA-N 304.419 2.751 30 40 DFEB CC(=O)c1ccc(S(=O)(=O)N2CCCC(C)(C)[C@@H]2C#N)cc1 408403977 WMEYOTBFLDWZIA-HNNXBMFYSA-N 320.414 2.592 30 40 DFEB N#Cc1cnc(N2CCc3cccc(C(F)(F)F)c3C2)cn1 528220848 PUVFLSNNNQAANJ-UHFFFAOYSA-N 304.275 2.930 30 40 DFEB CC(C)CNc1oc(COc2ccc3c(c2)OCO3)nc1C#N 32072681 ZGUYRGFZNXUNQW-UHFFFAOYSA-N 315.329 2.922 30 40 DFEB C/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(C)=O)OC(C)=O 33963788 PGHCYQUSYHWJAI-GWNNJWKOSA-N 300.354 2.567 30 40 DFEB biogenic,in-vitro C#Cc1cccc(NC(=O)C[C@H](C)NC(=O)OC(C)(C)C)c1 79403495 DOYNWZMFPZZFMD-LBPRGKRZSA-N 302.374 2.910 30 40 DFEB CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N=c1cc[nH]cc1C#N 331290850 OZAQBVMPOLESQG-BJJXKVORSA-N 301.390 2.688 30 40 DFEB C[C@@H](NS(=O)(=O)CCCC#N)c1ncc(-c2ccccc2)o1 96417532 LZXKNHABWSWXLV-GFCCVEGCSA-N 319.386 2.626 30 40 DFEB C=CCOC[C@@H]1CCC[C@@]12CN(C(=O)c1ccc(C)o1)CCO2 96159902 WSSWQAXSYJZPMO-MAUKXSAKSA-N 319.401 2.802 30 40 DFEB COc1ccc(CN(C(=O)CC#N)[C@@H](C)C2CC2)c(OC)c1 582175735 FGAUIJOCEAZLRC-LBPRGKRZSA-N 302.374 2.745 30 40 DFEB C[C@H](c1ccco1)N(C(=O)NC1CCN(CC#N)CC1)C1CC1 95409939 SIXXPJISIOYMGB-CYBMUJFWSA-N 316.405 2.503 30 40 DFEB COc1cccc(-n2nc(C#N)c(N(C)Cc3ccccc3)n2)c1 256048065 QLOPDEDRZHWQNO-UHFFFAOYSA-N 319.368 2.784 30 40 DFEB C=CCOc1ccccc1CN1CCc2c(O)nc(C)nc2C1 19576627 ZLCHUDNUWBMTMA-UHFFFAOYSA-N 311.385 2.614 30 40 DFEB N#Cc1cccc(C(=O)NC[C@H]2CCN(c3ccccc3)C2)c1 24813405 OILZVDTXNRYZML-MRXNPFEDSA-N 305.381 2.815 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1cccc(Cl)n1)C2 1614940049 BSQFZZGRKSNYAD-KRWDZBQOSA-N 319.836 2.992 30 40 DFEB CC[C@@H]1CN(C(=O)c2c(C)oc(-n3cccc3)c2C#N)CCO1 30854881 OENLAMRTIBGYNV-CYBMUJFWSA-N 313.357 2.501 30 40 DFEB COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O 541143 KBDGQBZKCJWIBC-NVNXTCNLSA-N 314.293 2.756 30 40 DFEB COc1cccc(/C=N/N=c2/sc3ccccc3n2C)c1O 3253794 HYRQZDUZVLWQJO-NSDISPIVSA-N 313.382 2.889 30 40 DFEB CC(C)c1cccc(N2C[C@@H](/C(O)=N/c3ncn[nH]3)CC2=O)c1 26258188 CZLOURTVVMFLCF-LBPRGKRZSA-N 313.361 2.569 30 40 DFEB CCOC(=O)/C(=N\Nc1ccc(Cl)c(Cl)c1)C(C)=O 100206296 NBWMYFWANUWVRN-WJDWOHSUSA-N 303.145 2.913 30 40 DFEB N#Cc1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1 2644631 KCTCIPUFXSZSGX-UHFFFAOYSA-N 305.337 2.937 30 40 DFEB Cc1ccccc1OCCN(C)C(=O)COc1ccc(C#N)cc1 12980145 ONZXGVMGIPTXKK-UHFFFAOYSA-N 324.380 2.783 30 40 DFEB CCc1nnc(S)n1/N=C/c1c(F)c(F)c(F)c(F)c1F 5295153 DHAHOGWDSFQPBY-IJUHEHPCSA-N 322.262 2.707 30 40 DFEB C#CCOc1ccccc1/C=C1/SC(=S)N(CC)C1=O 14200335 APTGIKPRIIYSQN-JLHYYAGUSA-N 303.408 2.920 30 40 DFEB CN(CCCc1n[nH]c(N)c1C#N)c1ccnc2ccsc12 89346092 SXFJYJQDLNYZIK-UHFFFAOYSA-N 312.402 2.542 30 40 DFEB O[C@@](CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1 19907340 UDRKGXNOWRXDBM-FQEVSTJZSA-N 313.441 2.790 30 40 DFEB C[C@H](CO)CNC(=O)c1ccccc1Oc1ccccc1C#N 95994377 LCCRGSQUZGXETI-ZDUSSCGKSA-N 310.353 2.709 30 40 DFEB Cc1cc(C)c(Cc2cnc(N=C3NCCN3)s2)c(C)c1 68604406 QXHBMFLOTUJLAX-UHFFFAOYSA-N 300.431 2.839 30 40 DFEB N#C[C@@H](OC(=O)c1ccc(Br)cc1)[C@H]1CCOC1 96013299 PZLFFNITBITHDN-CMPLNLGQSA-N 310.147 2.535 30 40 DFEB CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1 1889059923 XVTRDJWJSUZEII-UHFFFAOYSA-N 302.325 2.849 30 40 DFEB CCn1c(C)c(/C=N/Nc2nc(C)cc(=O)[nH]2)c2ccccc21 15906867 YJCVZUBQDHPHSB-VCHYOVAHSA-N 309.373 2.807 30 40 DFEB C#Cc1cccc(NC(=O)CCNC(=O)c2cccc(C)c2)c1 22761041 WFDIKAWXCWIPKB-UHFFFAOYSA-N 306.365 2.735 30 40 DFEB C=C(C)C(=O)Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1 358945 ZCXQZWHTZNVNFO-UHFFFAOYSA-N 307.305 2.969 30 40 DFEB CCOC(=O)CSc1nc2ccc(OC)cc2cc1C#N 422031 AZVFFISFGLBUGB-UHFFFAOYSA-N 302.355 2.770 30 40 DFEB N#CCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1 12776057 VKLFHWISEFFDQN-OAHLLOKOSA-N 323.327 2.956 30 40 DFEB CS/N=C(\c1ccc(/C(=N\SC)N(C)C)cc1)N(C)C 104239527 FCQUUPHMDUBVRP-WXUKJITCSA-N 310.492 2.859 30 40 DFEB Cc1c([C@H]2CCCN2c2ccc([N+](=O)[O-])c(C#N)c2)cnn1C 97145379 HMOYQDMCGGOMOL-MRXNPFEDSA-N 311.345 2.850 30 40 DFEB C[C@@H](NC(=O)c1ncoc1[C@@H]1CCCO1)c1cccc(C#N)c1 72304544 MOCFQDNHNGOEKQ-RISCZKNCSA-N 311.341 2.889 30 40 DFEB N#Cc1cccnc1SCC(=O)NCc1ccc(F)cc1 7051671 XHHMKGIFWDBRMX-UHFFFAOYSA-N 301.346 2.501 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 67456708 ICQYXOWBEDROJY-STQMWFEESA-N 314.341 2.562 30 40 DFEB CCOc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)ccc1O 76253326 IDBALCOGAVJCCB-OAHLLOKOSA-N 320.414 2.515 30 40 DFEB CC(C)c1ccc(/C(O)=N/CCC2CCS(=O)(=O)CC2)cn1 329004051 LZRRXZLIDHLUJA-UHFFFAOYSA-N 324.446 2.725 30 40 DFEB CCn1c(Cn2ccc(C)c(C#N)c2=O)nc2c(F)cccc21 97377550 FOQVZMYHOPSSRO-UHFFFAOYSA-N 310.332 2.585 30 40 DFEB COC(=O)N1CCC(N/C(=N/C(C)C)c2cccs2)CC1 71843667 QKDDKKGHQFUIOE-UHFFFAOYSA-N 309.435 2.724 30 40 DFEB N#CCCN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 7974091 VEJOLXIQKMZIQB-IBGZPJMESA-N 319.364 2.590 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCOC(C)(C)C1 27642120 LAEYIHGSMTZKQJ-UHFFFAOYSA-N 313.357 2.501 30 40 DFEB O=C1[C@@H](/C=N\O)CCN1c1ncc(C(F)(F)F)cc1Cl 5248485 AEEJQYBELRFGBL-BLBPDXRSSA-N 307.659 2.567 30 40 DFEB O=c1c2c3c(sc2nc2n1CCCCC2)/C(=N/O)CCC3 17903265 OQJQNAOOXIYDPZ-LICLKQGHSA-N 303.387 2.699 30 40 DFEB N#CC1(NC(=O)c2c(F)c(F)cc(F)c2F)CCSCC1 95441889 MPWOVAOYTWGQLJ-UHFFFAOYSA-N 318.295 2.762 30 40 DFEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccoc1C(=O)OC 32854065 IAZPYGLAEOHWGF-HNNXBMFYSA-N 312.325 2.819 30 40 DFEB N#Cc1cccc(CN2CCC(Oc3ncc(F)cn3)CC2)c1 1203763992 RTNIBOUIUAJRSB-UHFFFAOYSA-N 312.348 2.531 30 40 DFEB N#Cc1ccc(N2C[C@H]3CN(Cc4ccccc4)C[C@@H]3C2)cn1 705612226 VOBYGNHNXWKLHT-IAGOWNOFSA-N 304.397 2.521 30 40 DFEB Cc1c(C#N)nnc2c(Br)c(-c3ccccc3)nn12 5537496 NPXUBGFKUZCSHO-UHFFFAOYSA-N 314.146 2.734 30 40 DFEB O=C(Nc1ccccc1)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F 4175672 PZYGEJKLJAIPRZ-ZJNQMXKESA-N 312.291 2.735 30 40 DFEB N#CC1(NC(=O)CN2CCC[C@@H](C(F)(F)F)C2)CCCCC1 32832174 YBJDWHWXBMOSJJ-GFCCVEGCSA-N 317.355 2.603 30 40 DFEB COc1ccc([C@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 6591100 GBPDKUVHJOBKAK-OAHLLOKOSA-N 316.426 2.857 30 40 DFEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCOCC3)CCC[C@H]2C1 100360469 LDCPMWHTGYIJTK-UGSOOPFHSA-N 305.418 2.879 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3[C@@H]4CC[C@@H]3C[C@H]24)cc1 104177276 WOLMIBMBHRRSSH-DKVQEODVSA-N 304.415 2.695 30 40 DFEB COc1ccc(C[C@H](C)CN(C)C(=O)c2ccc(C#N)cn2)cc1 95976789 YTFXPGIKIKDPTG-AWEZNQCLSA-N 323.396 2.913 30 40 DFEB CCOC(=O)[C@@]1(C#N)C(=O)CS/C1=N/c1ccccc1Cl 100367449 NIQUVYQDICZJFG-IQGJIOQQSA-N 322.773 2.759 30 40 DFEB Cc1cc(SCC(=O)N(C)C)n2c(nc3ccccc32)c1C#N 4269414 FJFBNYMBNPYJKL-UHFFFAOYSA-N 324.409 2.848 30 40 DFEB CO/N=C/[C@@H](c1ccc(Cl)nc1)S(=O)(=O)c1ccccc1 5914269 VLFSTQVOPVPJMF-VZWMTCDZSA-N 324.789 2.882 30 40 DFEB C/N=C1/S/C(=C/c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1C 408928985 GHEYZDQBBFJDCU-LYZYBJJASA-N 311.750 2.780 30 40 DFEB Cc1nc2n(n1)C[C@H](Nc1cc(C#N)ccc1C(F)(F)F)CC2 97163570 JTVNSFZEEOAWND-LLVKDONJSA-N 321.306 2.904 30 40 DFEB CS(=O)(=O)/N=C(\O)CCc1cccc(OC2CCCC2)c1 70030090 MBMMKBVCXOLAAL-UHFFFAOYSA-N 311.403 2.857 30 40 DFEB N#Cc1ccc(N2CC[C@@]3(C[C@H](Oc4cccnc4)CO3)C2)cc1 96072461 MFJPBFYZOQPZIC-RBUKOAKNSA-N 321.380 2.770 30 40 DFEB N#Cc1ccc(F)c(CNC(=O)NCc2ccc(O)c(F)c2)c1 74373640 ZNJSMHIMLLMABK-UHFFFAOYSA-N 317.295 2.541 30 40 DFEB COc1ccc(CCNC(=O)c2ccc(C#N)cc2)cc1OC 6457929 LPLIPMQWLGMETQ-UHFFFAOYSA-N 310.353 2.548 30 40 DFEB C=CCN1CCO[C@@H]2CN(C(=O)[C@H]3CC[C@H](C)CC3)CC[C@@H]2C1 1565552722 ULWAALRSUCMNAK-BRSBDYLESA-N 320.477 2.548 30 40 DFEB COc1c2c(cc3c1[C@H](CC(=O)C=C(C)C)N(C)CC3)OCO2 20111939 JZPPXPNANAVQCK-AWEZNQCLSA-N 317.385 2.878 30 40 DFEB biogenic CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2291803 CVRLXNUIZCVEBS-RLFYNMQTSA-N 312.474 2.857 30 40 DFEB N#Cc1ccc(CN2CCCN(C(=O)C[C@@H]3C=CCC3)CC2)cc1 23451084 AZZSLVVQJJMEFN-QGZVFWFLSA-N 323.440 2.949 30 40 DFEB Cc1ccc(NC(=O)C[C@H]2S/C(=N\CC(C)C)NC2=O)cc1 7883473 YTMQMUGKNQLTLJ-CYBMUJFWSA-N 319.430 2.567 30 40 DFEB O=C1C/C(=N\NC(=S)NC2CCCCC2)c2ccccc21 108403301 YMSGOPJJJNEVJJ-NBVRZTHBSA-N 301.415 2.774 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccncc2)n[nH]1 12762700 UXEYAEJRJRQZHY-UHFFFAOYSA-N 324.325 2.798 30 40 DFEB C=C1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CC1 58432269 HGCJSJMMUMENEU-AWEZNQCLSA-N 302.399 2.668 30 40 DFEB O=C1N/C(=N\N=C\c2ccccc2)S[C@H]1Cc1ccccc1 4595320 CTYDRYNMIHUZGV-BRFSQIRFSA-N 309.394 2.851 30 40 DFEB N#Cc1cccc(CN[C@H]2CCc3nc(NC4CC4)ncc3C2)c1 306125735 DAEAVFPWJIDGKU-KRWDZBQOSA-N 319.412 2.570 30 40 DFEB N#CCC[C@H](C#N)CN1CCC[C@@H](C(=O)N2CCCCCC2)C1 195530198 CURIGNMOTWNJBD-IAGOWNOFSA-N 316.449 2.545 30 40 DFEB C=C(C)CNC(=O)N1CCN(c2nc3cc(C)ccc3o2)CC1 275050873 VVIJSLKTWAHMRY-UHFFFAOYSA-N 314.389 2.544 30 40 DFEB COC1(NC(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C 5523754 YCMJCMFROVMEJO-UHFFFAOYSA-N 305.761 2.888 30 40 DFEB Cc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(C[C@H](C)CC1=O)N2 14164906 VZBRUYHJTOBBSD-XXFAHNHDSA-N 312.348 2.994 30 40 DFEB C[C@@H](CC#N)N1CCN(C(=O)c2cccc3ccccc23)CC1 53606933 ZBEZSGFBNDHTTI-HNNXBMFYSA-N 307.397 2.900 30 40 DFEB COc1cccc([C@@H](O)C2=CC(=O)c3ccccc3C2=O)c1OC 1689040 OVDGJLVAQXABCV-GOSISDBHSA-N 324.332 2.743 30 40 DFEB N#CCOC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 3533806 FUUQQXBZBZOXBR-UHFFFAOYSA-N 304.309 2.615 30 40 DFEB Cc1noc(C2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1 57433345 NFNDKUZYUQAYRO-UHFFFAOYSA-N 302.378 2.558 30 40 DFEB C/C(=C\C(=O)C(F)(F)F)N1CCN(c2ccccc2F)CC1 13148196 HOZAFNURRXEMHX-ZHACJKMWSA-N 316.298 2.983 30 40 DFEB COc1ccccc1/C=N/OCC(=O)NC1CCCCCC1 6009540 VDZDQGINRZADGM-LDADJPATSA-N 304.390 2.885 30 40 DFEB O=C1NC2=C(C(=O)CCC2)[C@H](c2ccc(OC(F)F)cc2)N1 5257597 SDWXJVAZKRQTAY-ZDUSSCGKSA-N 308.284 2.649 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1 5550241 BJMWKPXVYANHMZ-UHFFFAOYSA-N 305.337 2.703 30 40 DFEB O=C(O)c1cc(N/N=C/c2ccc([N+](=O)[O-])o2)ccc1Cl 5504722 ZVWIDRXGUQRMLT-MKMNVTDBSA-N 309.665 2.985 30 40 DFEB C#CCOc1ccc([C@H](C)NCc2cccc(C(=O)NC)c2)cc1 95420968 NSBBZAVSFXPFJP-HNNXBMFYSA-N 322.408 2.909 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc3c(cc2C)OCO3)C1=O 409105372 IWBZBTYMUYBSKI-NTUHNPAUSA-N 303.339 2.946 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O 409139815 OTWGHLJITRJAOL-BJMVGYQFSA-N 313.140 2.778 30 40 DFEB C/N=C(/NCCC1=CCOCC1)NCc1cc(C)sc1C 96484227 LVBYZOIAKRSDHH-UHFFFAOYSA-N 307.463 2.767 30 40 DFEB Clc1ccccc1CN1CCN(/N=C/c2ccncc2)CC1 19349167 KXTYPELBHWVWFC-DEDYPNTBSA-N 314.820 2.887 30 40 DFEB Cc1nc2ccc(NCC(=O)NC3(C#N)CCCC3)cc2s1 40461011 DEZSPJCPDSBCJZ-UHFFFAOYSA-N 314.414 2.969 30 40 DFEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(C#N)n(C)c1C 32745435 MTCKEKGQHOJXJN-KRWDZBQOSA-N 306.369 2.958 30 40 DFEB COc1cc([C@@H]2c3sc(=O)[nH]c3SC[C@H]2C#N)ccc1O 551102 XTIZMPCMQOYJEN-KCJUWKMLSA-N 320.395 2.528 30 40 DFEB N#Cc1ccc(S(=O)(=O)CCN2CC[C@H]3CCCC[C@@H]32)cc1 78993063 KBFJRHJROKBAMP-WBVHZDCISA-N 318.442 2.596 30 40 DFEB CN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 24968218 QFVBMMNPAFFPQX-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB Cc1ccc(C[C@@H](C#N)Sc2nnnn2CC(C)C)cc1 57888144 ZIDBSEKJESYABT-AWEZNQCLSA-N 301.419 2.865 30 40 DFEB N#Cc1ccccc1Oc1ccc(NC(=O)c2cn[nH]n2)cc1F 72303801 HSVYGXFQTXZUBN-UHFFFAOYSA-N 323.287 2.860 30 40 DFEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccs2)cc1 5155896 RBXFLLLKMZRLAX-JXMROGBWSA-N 321.423 2.895 30 40 DFEB COc1cc(C)ccc1OCC(=O)NC1(C#N)CCCCC1 14240772 GNJZPTHMLXGQKL-UHFFFAOYSA-N 302.374 2.725 30 40 DFEB N#CCN(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1 96443114 UUZKQYJWEQTXIT-UHFFFAOYSA-N 313.235 2.742 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1SCCCNc1ncccn1 68772680 FHXQYOMKERVRQU-UHFFFAOYSA-N 315.358 2.851 30 40 DFEB N#Cc1cccnc1N1CCCN(CCOc2ccccc2)CC1 71824883 HVEHTCHPYWPWBZ-UHFFFAOYSA-N 322.412 2.544 30 40 DFEB C#CCN1C(=O)S/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O 409049757 YHPGILACXOYRKK-WWFUZLPXSA-N 314.322 2.821 30 40 DFEB CN(CCOc1cccc(C#N)c1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 96419619 PANLMTNGAHZJGA-BBWFWOEESA-N 300.402 2.682 30 40 DFEB C=CCOCc1cncc2c1CCN(C(=O)c1occc1C)C2 96189366 SWRFFKXFDMETHK-UHFFFAOYSA-N 312.369 2.884 30 40 DFEB CC1(C)OB(c2ccc(OC[C@@H]3CCCCO3)cc2)OC1(C)C 382614254 IPXRPRMFCGDANY-INIZCTEOSA-N 318.222 2.934 30 40 DFEB C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1ccc(C)cc1C 4367068 JBKLEZDKJKJHGZ-AQTBWJFISA-N 317.414 2.588 30 40 DFEB N#Cc1ccc(CN2CCC(Oc3ncc(F)cn3)CC2)cc1 1203906066 KGEIPHCGRYGMJU-UHFFFAOYSA-N 312.348 2.531 30 40 DFEB C=CCn1c(N)nnc1S[C@H](C)c1nc(C(C)(C)C)no1 32779023 SDFUSSUDXUOJFD-MRVPVSSYSA-N 308.411 2.580 30 40 DFEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(C2CC2)c1=O 3251255 CTXQJRITJYRBQB-UHFFFAOYSA-N 314.728 2.645 30 40 DFEB N#Cc1ccccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2 4184997 UFMRDXHSMXNZQU-UHFFFAOYSA-N 316.426 2.805 30 40 DFEB N#Cc1ccc(NCC(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 65522903 PJRRAQYDJRREPN-GFCCVEGCSA-N 311.307 2.771 30 40 DFEB Cc1nn(Cc2csc(-c3ccccc3)n2)c(=O)c(C#N)c1C 7384448 IHVZZFSHPQJLEX-UHFFFAOYSA-N 322.393 2.904 30 40 DFEB C/N=C(/NCc1cc(F)cc(Br)c1)NC(C)C 72625267 FSVFLYIGOXPCSJ-UHFFFAOYSA-N 302.191 2.662 30 40 DFEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 409141366 NPGPYJBYLYUXKG-CNWKEMBQSA-N 318.376 2.739 30 40 DFEB Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C=O)[C@@H]2c2cccc(F)c2)cc1 225668915 JABDGURWDUUWSY-IXDOHACOSA-N 318.369 2.889 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCN(Cc2cccnc2)CC1 69810007 UOOUROJHEHVYFV-UHFFFAOYSA-N 312.804 2.929 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)C3CCCC3)CC2)c(F)c1 29662637 VMRRGWPICPWLCD-UHFFFAOYSA-N 315.392 2.532 30 40 DFEB N#C[C@@H](NC(=O)[C@H](O)c1ccccc1)c1ccc(Cl)cc1 73455129 RMJRKBXLNNTNGZ-HUUCEWRRSA-N 300.745 2.754 30 40 DFEB C=CCc1cc(CNC(=O)c2cccnc2)cc(OC)c1OC 50527752 KJMBYKHRWUHNRI-UHFFFAOYSA-N 312.369 2.757 30 40 DFEB COc1cccc(OC)c1OCC#CCN1CCC(C)CC1 58159020 GXFJEZNJIRAXSH-UHFFFAOYSA-N 303.402 2.818 30 40 DFEB C[C@@H](C#N)NS(=O)(=O)c1csc2ccc(Cl)cc12 95439271 BHDKSUHGHNDJOQ-ZETCQYMHSA-N 300.792 2.745 30 40 DFEB COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)CCC3)cc1 12409366 QIPIRQPBCRQSQK-AWEZNQCLSA-N 312.329 2.664 30 40 DFEB N#Cc1ccccc1OCCCN1C(=O)c2ccccc2C1=O 24697176 MTXDLTNZVNLMSV-UHFFFAOYSA-N 306.321 2.623 30 40 DFEB Cc1ccc2c(c1)[C@]1(CCN(C(=O)C3(C#N)CCCC3)C1)CO2 2055793566 XDSSUHNRYTVITB-IBGZPJMESA-N 310.397 2.942 30 40 DFEB CC(C)CCOc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 3068290 GHRNNMQIPCVYQZ-UHFFFAOYSA-N 306.426 2.771 30 40 DFEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2 3359668 UWNNNZYSMXWKFL-UHFFFAOYSA-N 324.380 2.573 30 40 DFEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)CC(=O)N2 47155747 SMMQZJXCZMEVIG-NSHDSACASA-N 320.352 2.936 30 40 DFEB O=S(=O)(Cc1ccccc1)/N=C(\O)Cc1ccc(F)cc1 48594919 NTRWWOOQVCFXHC-UHFFFAOYSA-N 307.346 2.855 30 40 DFEB CC(=O)c1cc(Cl)ccc1OCC(=O)N[C@](C)(C#N)C1CC1 4283642 FEXNILJBVPCRKA-MRXNPFEDSA-N 320.776 2.730 30 40 DFEB C=C(C)CN(CC)C(=O)CSc1nc(-c2ccccc2)n[nH]1 6178557 YXDYKIGIHZLVDD-UHFFFAOYSA-N 316.430 2.988 30 40 DFEB C[S@@](=O)C[C@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 97109894 SNFIBAURTJIDHA-JTSKRJEESA-N 316.401 2.907 30 40 DFEB COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 4864798 ODYODDICHYXZMB-QGZVFWFLSA-N 315.369 2.692 30 40 DFEB Cc1csc(N2CCN(Cc3cc(C#N)ccc3F)CC2)n1 71852376 TUINZIFXBCUDRE-UHFFFAOYSA-N 316.405 2.785 30 40 DFEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)Nc1ccccc1 89741269 PGQOISNPDMKJTI-OAHLLOKOSA-N 317.352 2.728 30 40 DFEB CCCCCCCCNC(=O)C(=O)NCc1ccc(F)cc1 408708353 XZBSGSCHMMRNRJ-UHFFFAOYSA-N 308.397 2.919 30 40 DFEB CCOc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1O 408912415 QQXWLNNGKSRKLO-PXNMLYILSA-N 302.290 2.540 30 40 DFEB COc1ccc2[nH]cc(CCNC(=O)C3(C#N)CCCC3)c2c1 79051295 FSHRNSZMLOMRGN-UHFFFAOYSA-N 311.385 2.919 30 40 DFEB O=C(/N=C(\c1ccccc1)N1CCOCC1)c1ccc(F)cc1 226753098 SULOHIBYEAULPH-LVZFUZTISA-N 312.344 2.745 30 40 DFEB COc1ccc(S(=O)(=O)N(C)c2ccc(CC#N)cc2)cc1 224860021 SGHXHLTYSGBVAQ-UHFFFAOYSA-N 316.382 2.586 30 40 DFEB C#CC[C@@H](OC(=O)c1cc(S(C)(=O)=O)cs1)C(C)(C)C 97103250 ONALWZHVLGDPTB-GFCCVEGCSA-N 314.428 2.746 30 40 DFEB O/C(=N/[C@@H]1CCCC2(C1)OCCO2)C1CCN(C2CC2)CC1 330032999 VLBPSZJKYNIQTF-CQSZACIVSA-N 308.422 2.503 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@@H]3CC[C@@]21C 263597594 GYRPICHNIDQFOD-JBKQDOAHSA-N 314.425 2.607 30 40 DFEB CNC(=O)[C@@H]1CCC[C@H]1Nc1cc(C#N)ccc1C(F)(F)F 390835359 LSJQKDCXCKWHRU-ZYHUDNBSSA-N 311.307 2.904 30 40 DFEB N#CCCn1ncc2c(N[C@@H]3CCc4ccccc43)ncnc21 65520281 DLHPWGOEBZUWFA-OAHLLOKOSA-N 304.357 2.839 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)SC1=S 67189544 CWWCMTWAJQTZSU-LCYFTJDESA-N 319.407 2.845 30 40 DFEB CCOC(=O)c1cc(Nc2c(C#N)nnc3ccccc23)c[nH]1 79099155 LVDXXPXDXBDSBK-UHFFFAOYSA-N 307.313 2.750 30 40 DFEB COc1ccc(/C=N/N=C/c2ccc(OC)cc2O)c(O)c1 169401956 ORHUYLCUUPNAAB-BEQMOXJMSA-N 300.314 2.568 30 40 DFEB COC(=O)c1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O 100642435 JITMEGQNDVZMPF-RAXLEYEMSA-N 323.304 2.571 30 40 DFEB C[C@H](CC#N)N1CCN(C(=O)c2cccc3ccccc23)CC1 53606937 ZBEZSGFBNDHTTI-OAHLLOKOSA-N 307.397 2.900 30 40 DFEB C=C(C)CN1CCc2cc(OC)c(OC)cc2[C@@H]1CC(=O)OC 58043149 FEUIUKYFYBMFNE-HNNXBMFYSA-N 319.401 2.742 30 40 DFEB CC/N=C1/S/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1CC 27530326 RWARGZJESBVWHC-HFCGUZMISA-N 305.359 2.907 30 40 DFEB C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 2339082 BKHLWOCEYFKOSA-ZDUSSCGKSA-N 322.368 2.566 30 40 DFEB N#Cc1cccc(/C=C/C(=O)Nc2ccc3c(c2)CC(=O)N3)c1 72283324 CUYBZBHXQNFXBI-QPJJXVBHSA-N 303.321 2.705 30 40 DFEB C=C(C)[C@@H](O)COc1c2occc2c(OC)c2ccc(=O)oc12 14650631 UBAMGTKSOKGECF-LBPRGKRZSA-N 316.309 2.864 30 40 DFEB biogenic,in-vitro C[C@H](NS(=O)(=O)CC#N)c1ccc(Oc2ccccc2)cc1 95439647 NULLQWZKZMBUSF-ZDUSSCGKSA-N 316.382 2.983 30 40 DFEB Cc1cc(F)ccc1CCNC(=O)Nc1ccn(CCC#N)n1 88389736 TZQDFHNWPWOBLG-UHFFFAOYSA-N 315.352 2.609 30 40 DFEB COc1ccc(Cl)cc1C(=O)ON=C1CCN(C(C)=O)CC1 408608025 LXPLICIUFMWRPV-UHFFFAOYSA-N 324.764 2.504 30 40 DFEB CS[C@H]1CC[C@H](N(C)CC(=O)Nc2cccc(C#N)c2)C1 72794479 TZZKZPRQFNZLGN-GJZGRUSLSA-N 303.431 2.713 30 40 DFEB N#CC1(c2ccccc2)CCC2(CC1)N[C@H](C(=O)O)CS2 43827980 XQDKVOAYAUWBNV-JEYLPNPQSA-N 302.399 2.508 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(Cc1ccccn1)C2 96039610 TZHTYEZWJSVTKP-ROUUACIJSA-N 302.418 2.655 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2CCOCC2)o1 1405350 PTFIRYXGHZTAOS-GZTJUZNOSA-N 315.329 2.829 30 40 DFEB CC(=O)O[C@H](C(=O)NC1CCCCC1)c1ccc(C#N)cc1 1345057 HOPMVEQCMJSHRY-INIZCTEOSA-N 300.358 2.611 30 40 DFEB C[C@H]1COC[C@H](C)N1C1=C(Cl)C(=O)c2ccccc2C1=O 1697063 JGYJREAOLDRIGO-UWVGGRQHSA-N 305.761 2.625 30 40 DFEB N#Cc1ccccc1C(=O)c1ccccc1CN1CCOCC1 43211420 COFSHRSBGHBSOY-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB C[C@@H](C(=O)Nc1cccc(C#Cc2ccccn2)c1)n1ccnc1 47918508 ZSQGPTCLKGGTJS-HNNXBMFYSA-N 316.364 2.878 30 40 DFEB CCCCOc1nc2ccccc2nc1[C@@H](C#N)C(=O)OCC 3289781 YULMCOVDXYIYDB-GFCCVEGCSA-N 313.357 2.979 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1 6248627 MVZAKHJMXVXAMT-UHFFFAOYSA-N 307.353 2.647 30 40 DFEB CCCn1c(O)c(C(=O)c2ccc(C)cc2)c(C)c(C#N)c1=O 16752492 DYVBCFQJDRGMKL-UHFFFAOYSA-N 310.353 2.683 30 40 DFEB N#CCn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21 409090413 QQHYBDFFQQRIBG-VXLYETTFSA-N 320.312 2.914 30 40 DFEB CC(C)C(=O)N[C@H](C#N)c1nnc(Nc2ccccc2)s1 71195139 ACFIWGSIRIKAPY-LLVKDONJSA-N 301.375 2.619 30 40 DFEB CCOc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)ccc1O 76253330 IDBALCOGAVJCCB-HNNXBMFYSA-N 320.414 2.515 30 40 DFEB N#Cc1nnc2ccccc2c1N[C@@H](C1CC1)[C@H](CO)C1CC1 577033602 NZRPZFNYFPAIJI-PBHICJAKSA-N 308.385 2.710 30 40 DFEB CSC[C@@H](C)C(=O)NC1CCN(c2ccc(C#N)cc2)CC1 95394244 FQJFXRMFKGSZFU-CYBMUJFWSA-N 317.458 2.642 30 40 DFEB CC(C)=NN(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 575422779 WLSFNVNWDOQDFN-CQSZACIVSA-N 314.838 2.725 30 40 DFEB C[C@H](C#N)OC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 27116820 ZJMFDFDRVHYIQJ-SECBINFHSA-N 305.721 2.778 30 40 DFEB O/C(COc1ccc(F)cc1F)=N\c1nc(C(F)(F)F)n[nH]1 37171439 WTUNDCAQQUOEGX-UHFFFAOYSA-N 322.193 2.769 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](c3ccsc3)C2)cc1 888107041 KDEYBILQRPXFLI-ZDUSSCGKSA-N 318.423 2.798 30 40 DFEB Cc1snc(S(=O)(=O)Cc2ccccc2Cl)c1C#N 1399895 DHNQMGHIZKQQOE-UHFFFAOYSA-N 312.803 2.951 30 40 DFEB N#Cc1ccc(/C=C/C(=O)Nc2cccnc2-n2cccn2)cc1 25010286 YSJOIEQLKQUTFE-CMDGGOBGSA-N 315.336 2.791 30 40 DFEB CC1=CC(=O)/C(=C\Nc2ccc(Br)cc2)C(=O)O1 102920665 YVIDVKNMECTBNW-YRNVUSSQSA-N 308.131 2.775 30 40 DFEB N#Cc1ccsc1N1CC[C@@H](N2C[C@H]3CC=CC[C@H]3C2)C1=O 83211976 LRGYWHDCJAXVFG-QLFBSQMISA-N 313.426 2.623 30 40 DFEB N#Cc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1 14137796 UZNOIANVVUJGED-UHFFFAOYSA-N 310.357 2.887 30 40 DFEB CCOC(=O)c1ccccc1NC(=O)COc1cccc(C#N)c1 6401866 MNHUNKLLAVBZOY-UHFFFAOYSA-N 324.336 2.752 30 40 DFEB CC(C)(C)Oc1ccc(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)cc1 95408961 VKQKJKMHCPIUGQ-HIFRSBDPSA-N 302.374 2.522 30 40 DFEB N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 16148977 JCXJGCZQGFITGI-SFHVURJKSA-N 305.381 2.709 30 40 DFEB COc1ccccc1C/C(C)=C/C(O)=N/c1nc2ncccn2n1 71882712 BDQZMPPPXIEIGW-VAWYXSNFSA-N 323.356 2.910 30 40 DFEB COc1ccc(C2=NNC(=N)/C2=N\Nc2ccccc2F)cc1 16949230 XMARIWJNKPPDNI-UHFFFAOYSA-N 311.320 2.587 30 40 DFEB N#C[C@@H](Sc1nnnn1CC(F)(F)F)C1CCCCC1 71908687 ONJRSDIKCQVEIG-SECBINFHSA-N 305.329 2.800 30 40 DFEB C[C@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 72254839 VVQQNOANTMTFGN-RYUDHWBXSA-N 317.364 2.578 30 40 DFEB CC(C)(C)c1cn2c(n1)CC[C@H](NC(=O)C1(C#N)CCCC1)C2 97198381 GBGBNRLYOWNPGC-ZDUSSCGKSA-N 314.433 2.696 30 40 DFEB N#Cc1ccnc(S[C@H]2CCN(c3ccccc3F)C2=O)c1 78995281 KYWVFEGVPSCOIV-AWEZNQCLSA-N 313.357 2.990 30 40 DFEB CCN1SC(=O)/C(=C/N(C(C)=O)c2ccccc2)C1=S 32138670 QGSLOHFYJJMZBO-FMIVXFBMSA-N 306.412 2.761 30 40 DFEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1 565898 NDKXYEWYHPKRNR-NGYBGAFCSA-N 316.704 2.772 30 40 DFEB Cn1nc(-c2cccs2)cc1CNC(=O)c1cccc(C#N)c1 1775966713 VHQHWHOCTLCXNK-UHFFFAOYSA-N 322.393 2.950 30 40 DFEB N#Cc1ncccc1N1CC[C@H](COc2ccc(C3CC3)nn2)C1 1888846813 WEICICOHAUFWDJ-ZDUSSCGKSA-N 321.384 2.526 30 40 DFEB C#CCn1/c(=N/C(C)=O)sc2cc(Br)ccc21 100875258 IKEZMFKBTZFYSY-OWBHPGMISA-N 309.188 2.546 30 40 DFEB O/C(COC1CCCCC1)=N\c1nc(-c2ccccn2)n[nH]1 53528053 IZMLXWSUEBNDKB-UHFFFAOYSA-N 301.350 2.804 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@H]2O 118936744 JGXKJMMMNKXSBZ-MOBHRDKOSA-N 302.414 2.868 30 40 DFEB CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC 2257421 APZHVCGIPBHSQI-UHFFFAOYSA-N 324.450 2.506 30 40 DFEB COCc1cccc(Nc2ncnc3c2cnn3CCC#N)c1 97200320 KZEXVMPSNXDNRK-UHFFFAOYSA-N 308.345 2.630 30 40 DFEB C=CCOc1ccc(CN2CC[C@]3(CCOC3)C2)cc1OC 93820405 QPPQTQVNIGMDRU-SFHVURJKSA-N 303.402 2.872 30 40 DFEB C=CCn1nnnc1SCC(=O)Nc1c(C)cc(C)cc1C 7636358 VMFQKFVHKQBNPA-UHFFFAOYSA-N 317.418 2.515 30 40 DFEB Cc1ccc(N(CCC#N)C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)cc1 69623998 JILHYAPSJVAOOA-IAGOWNOFSA-N 308.385 2.779 30 40 DFEB C=CCN1C(=O)N/C(=C/c2cc(Br)cs2)C1=O 409126689 FKSMKTZJRYOVAK-WEVVVXLNSA-N 313.176 2.589 30 40 DFEB COC(=O)[C@@H](Nc1cnn(C(C)(C)C)c1)c1cccc(C#N)c1 186266643 HDIFFHYXVXEUQQ-HNNXBMFYSA-N 312.373 2.836 30 40 DFEB CCS[C@@H]1CCCC[C@H]1N[C@H](C(N)=O)c1ccc(C#N)cc1 225549567 YYMJDBRZKGNWOR-OAGGEKHMSA-N 317.458 2.739 30 40 DFEB CS(=O)(=O)[C@@H]1CCC[C@H](Nc2c(F)cc(C#N)cc2F)C1 96419474 TXIXGRYKHYCQRM-WDEREUQCSA-N 314.357 2.604 30 40 DFEB N#Cc1cccnc1OC1CCN(C(=O)c2ccsc2)CC1 96119288 IIZVXZAIGAAEOU-UHFFFAOYSA-N 313.382 2.698 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1cc(Br)ccc1F 96416214 SCIBLJFOCGHKCB-UHFFFAOYSA-N 324.171 2.633 30 40 DFEB CC(C)(C)OC(=O)CCSc1nccc(C#N)c1[N+](=O)[O-] 252488120 IKJRCINVYCBREV-UHFFFAOYSA-N 309.347 2.685 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)N(C)c2ccccc2)cc1 3257537 UVUWKEIQPCVOKH-UHFFFAOYSA-N 304.371 2.734 30 40 DFEB Cc1ccsc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2ncnn21 19959627 MBKAXXASJMJRBP-SDBXPKJASA-N 300.387 2.916 30 40 DFEB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccccc1C#N 50887 NTUDUWWBNQVJKL-INIZCTEOSA-N 310.309 2.857 30 40 DFEB N#Cc1ccc(OC2CCN(C(=O)Cc3ccccc3)CC2)nc1 85471742 DPLBDXNQFJHDEU-UHFFFAOYSA-N 321.380 2.566 30 40 DFEB Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CN(C)CCC#N 32682356 XREYDJOHUHWOGA-INIZCTEOSA-N 304.434 2.878 30 40 DFEB CCCc1nnc(SCC(=O)Nc2ccccc2C#N)o1 4943128 DMKSBYGQQPUJLS-UHFFFAOYSA-N 302.359 2.625 30 40 DFEB C=CCc1cc(/C=C2/SC(=O)NC2=O)cc(OCC)c1O 1462494 PNRONTUYZPWIJW-XYOKQWHBSA-N 305.355 2.843 30 40 DFEB N#Cc1cccnc1NC[C@@H](O)c1ccc(OC(F)(F)F)cc1 57854950 XOHYYMLJXFCHJU-CYBMUJFWSA-N 323.274 2.997 30 40 DFEB N#Cc1cccc(C(=O)NC2CCN(CC3CCCC3)CC2)c1 58195795 ZWWHHQQOXLZPAT-UHFFFAOYSA-N 311.429 2.943 30 40 DFEB COc1ccc(OC)c(/C=N/NCc2ccccc2OC)c1 20762013 KOOWAUKNAAPFAO-XDHOZWIPSA-N 300.358 2.836 30 40 DFEB N#Cc1nc(COc2ccc(F)cc2)oc1NC[C@@H]1CCCO1 4333085 RZXBOGWXXGDZIF-ZDUSSCGKSA-N 317.320 2.855 30 40 DFEB Cc1nc2n(n1)[C@H](c1cccc(O)c1)C1=C(C[C@H](C)CC1=O)N2 19959710 BUADBQCKIXKPQU-XXFAHNHDSA-N 310.357 2.560 30 40 DFEB Cn1c(/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])nc2ccccc21 4531177 GHDPWUNXMMEQNC-DEDYPNTBSA-N 320.312 2.821 30 40 DFEB CN1/C(=C\C(=O)CSc2ncn[nH]2)C(C)(C)c2ccccc21 18206406 HFWBKEVQOKLGCQ-ZSOIEALJSA-N 314.414 2.777 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc2c(c1)OCCO2 21126358 WOOWPJYVIYRTTP-MRXNPFEDSA-N 320.414 2.604 30 40 DFEB O=C1N[C@H](c2ccccc2F)C(C(=O)c2cccs2)=C1O 4901768 MSYRPMQDWKLQOZ-GFCCVEGCSA-N 303.314 2.753 30 40 DFEB Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NC(=O)NC(C)C)C1 8636082 KIVDABLXRBLKPT-HUUCEWRRSA-N 315.421 2.533 30 40 DFEB biogenic,in-vitro CCOc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1 25561525 CKFBWLVRRUQCBU-UHFFFAOYSA-N 318.340 2.616 30 40 DFEB O=C1CS/C(=N/N=C\c2ccco2)N1c1ccc(F)cc1 9189566 YTTPWIDAXCMEEK-QAFWHEPOSA-N 303.318 2.889 30 40 DFEB N#CCCNC(=O)CSc1nc(C2CC2)nc2ccccc12 10945064 QHZJGCQAWNEWKD-UHFFFAOYSA-N 312.398 2.629 30 40 DFEB C/C(=N\c1ccccc1N)c1c(O)c2ccccc2n(C)c1=O 100362631 DFYYROPWCDTUHO-RGVLZGJSSA-N 307.353 2.967 30 40 DFEB CCOc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cn1 93243015 VENGIQMNMFLBBT-LBPRGKRZSA-N 306.325 2.847 30 40 DFEB C=CCNC(=O)c1ccccc1[S@@](=O)c1ccccc1C#N 4091247 KTPBNJAAAOXVDG-JOCHJYFZSA-N 310.378 2.641 30 40 DFEB C=CCN(CC(=O)N(C)c1nccs1)Cc1cccs1 71896941 SCVZCEWCCFXTAH-UHFFFAOYSA-N 307.444 2.856 30 40 DFEB Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2cccc(CC#N)c2)n1 70005127 UALXTCPUNIGLDW-SFHVURJKSA-N 322.412 2.871 30 40 DFEB C=C(C)CN1CCC(NC2CCC(C(=O)OCC)CC2)CC1 95988261 JTUNRMONHCLYMU-UHFFFAOYSA-N 308.466 2.738 30 40 DFEB CCSc1nc(N)c(C#N)c(COc2cccc(OC)c2)n1 223692094 FFWWOAMWNVEATH-UHFFFAOYSA-N 316.386 2.630 30 40 DFEB N#Cc1cnc2c(Cl)cccc2c1N1CC[C@@H](c2nc[nH]n2)C1 583081856 ZQUITRNREVFMSE-SNVBAGLBSA-N 324.775 2.872 30 40 DFEB CS(=O)(=O)[C@H]1CCC[C@H](Nc2c(F)cc(C#N)cc2F)C1 96419475 TXIXGRYKHYCQRM-QWRGUYRKSA-N 314.357 2.604 30 40 DFEB N#Cc1cccc(CNC[C@@H]2CN(Cc3ccccc3)CCO2)c1 11049313 JGZBBQLVJISWLC-HXUWFJFHSA-N 321.424 2.549 30 40 DFEB N#C[C@H](C(=O)CCc1ccc(F)cc1)C(=O)Nc1ccccn1 103717550 ULNYENWQAKXQJZ-CQSZACIVSA-N 311.316 2.501 30 40 DFEB COC(=O)c1ccc(COC(=O)c2ccc(C#N)cc2F)cc1 8092307 SAWIWRROKXBOIC-UHFFFAOYSA-N 313.284 2.841 30 40 DFEB CC(C)N(Cc1cc(=O)n2ccccc2n1)c1cccc(C#N)c1 58178612 RLGFJMQWYFEGHU-UHFFFAOYSA-N 318.380 2.981 30 40 DFEB C=CCN1CCN(C(=O)[C@H](C)Oc2cc(C)ccc2Cl)CC1 13324098 PVOFPUWVTGTSSN-AWEZNQCLSA-N 322.836 2.746 30 40 DFEB CC(=O)NCc1ccc(C(=O)COc2ccc(C#N)cc2)s1 6610982 MYDLFTPNFVSEEF-UHFFFAOYSA-N 314.366 2.518 30 40 DFEB C[S@@](=O)CCCNc1ccc(Br)cc1C#N 96501518 QRURIMHIPBQUKJ-INIZCTEOSA-N 301.209 2.501 30 40 DFEB Cc1c(C(=O)N[C@@H](C#N)CC(C)C)cnn1-c1ccc(F)cc1 69770264 BMAUUVAIEOJJSF-CQSZACIVSA-N 314.364 2.988 30 40 DFEB Cc1nscc1C(=O)N[C@H](C#N)c1cnn(-c2ccccc2)c1 97080404 KDVWQVZYTLVPBZ-OAHLLOKOSA-N 323.381 2.632 30 40 DFEB N#Cc1cccnc1NC[C@H]1CCN(CCc2ccccc2)C1 97200589 LSVFGUXAVDZMLU-QGZVFWFLSA-N 306.413 2.930 30 40 DFEB C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)CCCC#N 195530986 NBZKVDXTUBEMOD-IIAWOOMASA-N 306.431 2.886 30 40 DFEB CC1(C)OB(c2cc(OC(F)(F)F)ccc2C=O)OC1(C)C 498036351 BOKUYDUDPURYLB-UHFFFAOYSA-N 316.084 2.697 30 40 DFEB N#Cc1cccc(NC(=O)N2CC[C@H](CN3CCCCC3)C2)c1 75502591 XAFPKLIDRCXGCF-MRXNPFEDSA-N 312.417 2.898 30 40 DFEB Clc1ccc(N2CCN(/N=C\c3cccnc3)CC2)cc1 5009045 JOLWGNXKNLMALN-UYRXBGFRSA-N 300.793 2.891 30 40 DFEB N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1OC2 13657825 HMFMDZNXKPMHFS-UHFFFAOYSA-N 301.305 2.868 30 40 DFEB CC(=O)NC1=C(Nc2ccc(C)cc2)C(=O)c2ccccc2C1=O 4628715 XWTOJLSHBVULCC-UHFFFAOYSA-N 320.348 2.834 30 40 DFEB COC(=O)c1ccc(C)c(OCC(=O)Nc2cccc(C#N)c2)c1 40051891 WXDSJYHCHXFSNN-UHFFFAOYSA-N 324.336 2.671 30 40 DFEB CN(Cc1ccco1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 40527983 CTPUHDWMXXDGPM-UHFFFAOYSA-N 310.762 2.625 30 40 DFEB NC1=C(c2ccccc2)C(=O)CN1c1cccc(/C=C/C(=O)O)c1 3171611 HUQZCQXXHONELK-MDZDMXLPSA-N 320.348 2.501 30 40 DFEB CCc1sc([C@@H](C)NS(=O)(=O)CC2(C#N)CC2)cc1C 97144702 PEFHCOLIGHPFPE-LLVKDONJSA-N 312.460 2.903 30 40 DFEB Cn1cc(CNC(=O)N2CCC(C#N)CC2)c(-c2ccccc2)n1 96007910 ASSKNNURHQQLCJ-UHFFFAOYSA-N 323.400 2.532 30 40 DFEB Cc1cc(-c2ccccc2)c(C#N)c(=O)n1C(=O)c1ccco1 6188565 VTZDWALIGRSQHR-UHFFFAOYSA-N 304.305 2.977 30 40 DFEB CCOC(=O)c1nnsc1N/N=C(\C)c1ccc(C)cc1 4478136 RZAZAPJKDQSMAX-XNTDXEJSSA-N 304.375 2.859 30 40 DFEB CC(=O)O[C@@H](C)CC#CCN1CCC[C@@H](c2cccnc2)C1 15276560 MNPCGWBLPYYWKD-MAUKXSAKSA-N 300.402 2.606 30 40 DFEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CCOc1ccccc1 7419211 PLNBDMTZKKDEMU-HNNXBMFYSA-N 323.396 2.896 30 40 DFEB Cc1ccnc([C@H](NC(=O)Nc2ccc(C#N)cc2)C2CC2)n1 97114243 ONZBWYPTYXVQFT-OAHLLOKOSA-N 307.357 2.930 30 40 DFEB CSCc1cc(C(=O)N[C@]2(C#N)CCSC2)ccc1F 76093598 IQOXFYBTYOEXHZ-AWEZNQCLSA-N 310.419 2.818 30 40 DFEB CC(C)CCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1 85263486 BPJQMLZOSRTRQA-UHFFFAOYSA-N 318.402 2.523 30 40 DFEB COCC[C@H]1COC2(CCN(c3ccc(C#N)cc3)CC2)C1 96072976 YBGYWVMORMUWCG-MRXNPFEDSA-N 300.402 2.970 30 40 DFEB COc1cc(/C=N/n2c(C)nnc2S)ccc1OC(C)C 5461240 JETVMLSUBVUKBR-OVCLIPMQSA-N 306.391 2.553 30 40 DFEB N#Cc1cccc(CN(C[C@@H]2CCCO2)C[C@@H]2CCCO2)c1 47774869 CZYWILRSUADAOU-ROUUACIJSA-N 300.402 2.718 30 40 DFEB Cn1c(=O)cc(/C=N\c2ccc(C(=O)O)cc2)c2ccccc21 104084374 IBMFGLKOJVMGOQ-ODLFYWEKSA-N 306.321 2.987 30 40 DFEB CCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O 100934593 HJBGBQFEKIJOJE-UHFFFAOYSA-N 315.410 2.905 30 40 DFEB CN(C)/C(N)=N/Cc1ccccc1CN(C)C1CCCCC1 170909932 XLMYVJZJTBLGMR-UHFFFAOYSA-N 302.466 2.827 30 40 DFEB CC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2c1ccccc1 100816023 NCFDOXWUWRWZFU-KJGCVMFHSA-N 320.352 2.846 30 40 DFEB C=CCN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 95454666 MVTQQVVKPWBQBD-OAHLLOKOSA-N 320.234 2.817 30 40 DFEB C=C1C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1 26503837 XEWMVDIWGBDNPG-TXEJJXNPSA-N 306.159 2.905 30 40 DFEB CCOc1ccccc1C(=O)OCC(=O)Nc1ccccc1C#N 6551416 NPGYGWRIFDDQMP-UHFFFAOYSA-N 324.336 2.752 30 40 DFEB CCOC(=O)/C(=N\O)c1c(C)nn(-c2cccc(Cl)c2)c1C 4801775 YQHWSMFMFXMOAC-JXAWBTAJSA-N 321.764 2.884 30 40 DFEB C=C(C)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 7254392 DRWJFALODAILHE-UHFFFAOYSA-N 312.416 2.746 30 40 DFEB COc1cc(C(=O)O[C@@H](C)C#N)cc(OC)c1Br 7269566 FJSHJSMJSPFVDV-ZETCQYMHSA-N 314.135 2.535 30 40 DFEB Cn1ccnc1C[C@@H]1CCCN(Cc2cc(C#N)cs2)C1 97377045 YIYVEKPIFXYSIL-ZDUSSCGKSA-N 300.431 2.808 30 40 DFEB C=CCNC(=O)Cn1cc(-c2cccc(Br)c2)cn1 227154361 JVFLLSXCZYWFKH-UHFFFAOYSA-N 320.190 2.615 30 40 DFEB CCn1cnnc1CN/C(=N/C)N[C@H](C)CCC1CCCCC1 97229858 NJBVUJCRUQMZFB-CQSZACIVSA-N 320.485 2.712 30 40 DFEB C=C(C)CN1CCN(C(=O)[C@H](CC)Oc2ccccc2F)CC1 19499421 IXCKAFPVURRGGG-INIZCTEOSA-N 320.408 2.703 30 40 DFEB N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCNCC1 21799571 UMJFRJXTSRGIOF-ZZXKWVIFSA-N 314.776 2.780 30 40 DFEB CC(C)(C)OC(=O)N1CCC(C#Cc2cccnc2N)CC1 2298067725 GLEJWSLJQDHZJW-UHFFFAOYSA-N 301.390 2.662 30 40 DFEB Cc1nn(C)c(Cl)c1[C@H]1CCCN1C[C@@H](C#N)CCC#N 107048970 YLHRFYKKXHLFTC-CHWSQXEVSA-N 305.813 2.962 30 40 DFEB COC(=O)[C@H](C)Sc1nc(C)cc(C(F)(F)F)c1C#N 10399676 VTAMKCQTGAXSGO-ZETCQYMHSA-N 304.293 2.934 30 40 DFEB N#CCSc1nc(N)c(C#N)c(-c2cccc(F)c2)c1C#N 19867677 PTUSYCGGNKYQIS-UHFFFAOYSA-N 309.329 2.829 30 40 DFEB CC(C)(C)[S@](=O)N=C1CN(C(=O)OCc2ccccc2)C1 381912075 AUWWHOFGISURPM-NRFANRHFSA-N 308.403 2.542 30 40 DFEB CCCN(CCc1ccccn1)C(=O)COc1ccc(C#N)cc1 58290774 OKHQKPYSHWQYIO-UHFFFAOYSA-N 323.396 2.813 30 40 DFEB CN(Cc1ccc(F)cc1F)S(=O)(=O)c1cccc(C#N)c1 24441204 SDLQPGFBAJMQIH-UHFFFAOYSA-N 322.336 2.657 30 40 DFEB N#Cc1cn(CC(=O)NCCc2ccccc2)c2ccccc12 51319012 XDWBTFPQDJEQQS-UHFFFAOYSA-N 303.365 2.872 30 40 DFEB CCN(CC)C(=O)[C@@H](Nc1ncccc1C#N)c1ccccc1 53581798 GJJDBWJEPJDWNC-INIZCTEOSA-N 308.385 2.975 30 40 DFEB CCCCCCCCCCNC(=S)NN1CCN(C)CC1 100980507 USUIXIQXUCNNAN-UHFFFAOYSA-N 314.543 2.754 30 40 DFEB Cc1nnc(NCc2ccn(-c3ccccc3)n2)c(C#N)c1C 44977133 BQEAPSBSGXSCNZ-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB CC1(C)CC(=O)C(=CNNc2ccc3ccccc3n2)C(=O)C1 29009296 SHFJKLSHMCJPMG-UHFFFAOYSA-N 309.369 2.993 30 40 DFEB Cn1nc(C(C)(C)C)cc1NC(=O)COc1ccc(C#N)cc1 14168876 JZBBJSLMSIPYPM-UHFFFAOYSA-N 312.373 2.607 30 40 DFEB C[C@H](C#N)CNC(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1 95451747 XMUCDMXAPOOJAP-CYBMUJFWSA-N 323.437 2.690 30 40 DFEB C#CCN1CCC(C(=O)N[C@H](c2ncccc2C)C(C)C)CC1 71908523 JMLINWRKHKDPMP-KRWDZBQOSA-N 313.445 2.549 30 40 DFEB CN(CC#N)S(=O)(=O)c1cc2cc(Cl)ccc2s1 95939309 CFBGFOHOZNTBND-UHFFFAOYSA-N 300.792 2.699 30 40 DFEB COCCN(C(=O)/C=C/c1cccnc1)c1ccc(C#N)cc1 76040795 GUMRBMZBMVKGAP-RMKNXTFCSA-N 307.353 2.646 30 40 DFEB Cc1ccc(N=C(O)c2c(C)nc(C(C)(C)C)nc2O)c(O)n1 330903536 YIZXDFQZPVDQMD-UHFFFAOYSA-N 316.361 2.833 30 40 DFEB CCN(C(=O)C#Cc1ccc2c(c1)OCO2)[C@H](C)c1cccnc1 96475013 JEBPWMMWZKMKNR-CQSZACIVSA-N 322.364 2.772 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(OC)cc1)C2 96214759 GAMTXFZFFLDREX-LJQANCHMSA-N 314.429 2.952 30 40 DFEB C[C@@]12CC[C@H](O)[C@@H]1[C@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@@H]1CC2 254555726 HGWZUTRDOWZPHX-LPVWVPSASA-N 304.430 2.850 30 40 DFEB CCN(CCC(F)(F)F)S(=O)(=O)c1cc(C#N)ccc1C 71908353 GWQODHJEBZYRKT-UHFFFAOYSA-N 320.336 2.830 30 40 DFEB CC(C)(C)OC(=O)N/C(Cc1ccc([N+](=O)[O-])cc1)=C1/CO1 1560406125 XOGHEORCTBKNER-SEYXRHQNSA-N 306.318 2.904 30 40 DFEB CN(c1cccc(/N=C/c2ccc(F)cc2)c1)S(C)(=O)=O 19855678 FOEWIXZSFHSGOP-GZTJUZNOSA-N 306.362 2.972 30 40 DFEB CC[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(C#N)cc1 3232889 QQEBORXACCXOQY-OAHLLOKOSA-N 300.358 2.506 30 40 DFEB C=CCOc1ccccc1/C=C1\C(=O)NN(c2ccccc2)C1=O 4474905 KWJXAZSDGWVNFI-DTQAZKPQSA-N 320.348 2.713 30 40 DFEB C=CCN1C(=O)[C@](O)([C@H](C)C(=O)c2ccccc2)c2ccccc21 299870 MFFRQEYNZLPXIB-VLIAUNLRSA-N 321.376 2.926 30 40 DFEB N#C[C@H]1C(=O)NC(S)=N[C@@H]1c1ccc(Cl)c(Cl)c1 6525265 AJJZEXYYIDQKDR-HZGVNTEJSA-N 300.170 2.590 30 40 DFEB C[C@@H](Nc1cccc2c1OCCO2)C(=O)Nc1cccc(C#N)c1 55156683 RVWAJGHVKWOQCM-GFCCVEGCSA-N 323.352 2.769 30 40 DFEB N#Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2)cc1 55861779 UIJJYEFBQFIMCW-UHFFFAOYSA-N 321.380 2.643 30 40 DFEB CCc1sc(C(=O)[C@H](C#N)C(=O)N2CCSCC2)cc1C 102759056 WZDOGGSHRCXORY-NSHDSACASA-N 322.455 2.517 30 40 DFEB N#Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)nc1 174003133 UVXXKJLSSSXRKF-UHFFFAOYSA-N 313.382 2.633 30 40 DFEB N#Cc1cccc(CNCCc2cc(F)cc3c2OCOC3)c1 78552747 BLORVWDSPXCUJA-UHFFFAOYSA-N 312.344 2.896 30 40 DFEB CC(C)CNC(=S)N/N=C\C=C/c1ccc(N(C)C)cc1 17314187 RCXQIKIQXKCGLW-DUTFHNRASA-N 304.463 2.872 30 40 DFEB COc1ccc([C@@H]2NC(=O)C(=O)/C2=C(/O)c2ccc(C)cc2)cc1 104092921 XYLKPHGJUYZGIV-UYTDBDHRSA-N 323.348 2.713 30 40 DFEB N/C(=N/OCC(=O)NC1CCCCCCC1)c1cccs1 50512836 YRDWMRGBVDXLLG-UHFFFAOYSA-N 309.435 2.614 30 40 DFEB CN(Cc1ccc(N(C)C)cc1)C(=O)COc1ccc(C#N)cc1 12544098 FNWPLSUUBQZQOA-UHFFFAOYSA-N 323.396 2.662 30 40 DFEB Cc1cccc(NC(=O)C(=NO)C(=O)Nc2cccc(C)c2)c1 1410198 QAZPRMKEAXGRIT-UHFFFAOYSA-N 311.341 2.711 30 40 DFEB CCCNC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N 10399187 OROJPVVQZDRGAL-UHFFFAOYSA-N 317.336 2.899 30 40 DFEB CCCCCCCCCCNC(=O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102330835 GEFQZXHANGGTQE-VGWMRTNUSA-N 323.433 2.898 30 40 DFEB CC[C@@H]1CCCCN1C(=O)COc1ccc(C#N)cc1OC 3410736 TUQWKOCPRYPLQH-CQSZACIVSA-N 302.374 2.737 30 40 DFEB Cc1nn(CC(=O)c2ccc(C(C)(C)C)cc2)c(=O)c(C#N)c1C 7384483 JFOWMKVCQMDYIL-UHFFFAOYSA-N 323.396 2.912 30 40 DFEB C=CCN(C1CC1)S(=O)(=O)c1ccc(Br)s1 95437123 CDORQTZUUZYWDH-UHFFFAOYSA-N 322.249 2.850 30 40 DFEB CC1(C)C[C@H](NC(=O)NCc2cc(C#N)ccc2F)C(C)(C)O1 97048236 XJKGGGDGYMHHRX-AWEZNQCLSA-N 319.380 2.843 30 40 DFEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCO)cc1 38204585 OTYAYNPSAIVNGT-ATVHPVEESA-N 315.329 2.802 30 40 DFEB COC(=O)c1ccc(C(=O)OC)c(-n2c(C)cc(C#N)c2C)c1 223716856 QPMPWCHTTXWNIX-UHFFFAOYSA-N 312.325 2.539 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(CCN1CCCCC1)C2 96065033 BVYKXXWHWQIMRL-RBUKOAKNSA-N 322.493 2.546 30 40 DFEB CO[C@@H](C)c1nc(CN(C)C(=O)C2(C#N)CCCC2)cs1 96455973 INAWOZIRZOTKJV-NSHDSACASA-N 307.419 2.893 30 40 DFEB C=CCO[C@@H]1CCN(C(=O)c2ccnnc2)[C@H]1Cc1ccccc1 96200088 CKFKYQCRMSZCJJ-ZWKOTPCHSA-N 323.396 2.505 30 40 DFEB Cc1nn(C)c(Cl)c1[C@@H]1CCCN1c1ccc(C#N)cn1 72276551 UNNZMSUPIXSYRD-LBPRGKRZSA-N 301.781 2.990 30 40 DFEB CS(=O)(=O)O/N=c1\cc(-c2ccccc2)oc2ccccc12 1695754 BZZZSXLUUHIIHD-SAPNQHFASA-N 315.350 2.892 30 40 DFEB N#Cc1c(N)n(-c2cccc(N)c2)c2nc3ccccc3nc12 390236 RYOHSBDSEVIMDR-UHFFFAOYSA-N 300.325 2.610 30 40 DFEB CC[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2sccc2C#N)C1 97164806 JUNGXGOFACUMIG-CMPLNLGQSA-N 305.403 2.643 30 40 DFEB C=CCN(C(=O)c1ccc(OCC(F)(F)F)nc1)C1CC1 95459039 SMEDLSKSSSBAIT-UHFFFAOYSA-N 300.280 2.813 30 40 DFEB C=CCSc1nnc(N2CCC(C)CC2)n1C[C@@H]1CCCO1 65604107 SNHWOPNSCFNNPP-AWEZNQCLSA-N 322.478 2.972 30 40 DFEB N#Cc1c(COC(=O)c2ccc(O)cc2O)cn2ccccc12 14852631 CYENIZBBIKGVHZ-UHFFFAOYSA-N 308.293 2.579 30 40 DFEB N#Cc1c(F)cccc1Sc1nnc(N2CCOCC2)s1 69329258 YNHYVLITMDAPKQ-UHFFFAOYSA-N 322.390 2.537 30 40 DFEB N#C[C@H](NC(=O)[C@H](C1CC1)N1CCCC1)c1ccc(Cl)cc1 97135185 YVXFATJFMFVVSO-HOTGVXAUSA-N 317.820 2.895 30 40 DFEB Cn1cc(C#N)cc1C(=O)Nc1cnc(-c2ccccc2)nc1 75106952 USJMFGSUPIYEGG-UHFFFAOYSA-N 303.325 2.606 30 40 DFEB Cc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)sc1C 88510514 MCXDFSYTMTXZJX-UHFFFAOYSA-N 321.427 2.598 30 40 DFEB Cc1ccc(C2=[N+]([O-])[C@](C)(C(=O)c3ccccc3)N(O)[C@H]2C)cc1 13098298 PSJLXYQWUHYODV-IFXJQAMLSA-N 324.380 2.987 30 40 DFEB CCCc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(C)c(Cl)c2)n1 13634076 QZLKSGRWIZJYDG-UHFFFAOYSA-N 319.796 2.743 30 40 DFEB CC12CN3CC(C)(CN(C1)C3C1(CCC#N)CCCCC1)C2=O 19332148 SDLAYXSANFWMQI-UHFFFAOYSA-N 315.461 2.793 30 40 DFEB COc1cccc2cc(C(N)=O)/c(=N/c3ccc(C#N)cc3)oc12 5125365 FVBPVLPIWBISAM-UZYVYHOESA-N 319.320 2.644 30 40 DFEB Cc1cccc(C)c1NC(=O)CO/N=C(\N)c1cccs1 50512684 GBTHVBQBNBDWOX-UHFFFAOYSA-N 303.387 2.641 30 40 DFEB CCc1nc2ccccc2c(=O)n1/N=C/c1cccc(C)c1O 525951 OHTLPVSMMASADR-YBFXNURJSA-N 307.353 2.855 30 40 DFEB Cc1cc(C)c(C(=O)CSc2ncc(C#N)c(N)n2)cc1C 23105940 UORGWJFWXJSGQM-UHFFFAOYSA-N 312.398 2.831 30 40 DFEB COc1cc2c(cc1/C=N/Nc1ccc([N+](=O)[O-])cc1)OCO2 409053067 JVNRYTTVIZCMAN-LZYBPNLTSA-N 315.285 2.778 30 40 DFEB Cn1cc(C#N)cc1C(=O)OC[C@@H]1CCN(Cc2ccccc2)C1 89754980 SETXLLFBIPPWRI-MRXNPFEDSA-N 323.396 2.576 30 40 DFEB C[C@](O)(CNC(=O)c1cccc(CC#N)c1)C1CCCCC1 190476075 NYPZSDPEZSQFFQ-SFHVURJKSA-N 300.402 2.814 30 40 DFEB C[C@@H]1CCC[C@](C#N)(NS(=O)(=O)c2ccc(CC#N)cc2)C1 97098414 CGFOJYQWMDUZOR-CJNGLKHVSA-N 317.414 2.503 30 40 DFEB C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1[C@H](O)C3 96023686 OUDUFOYDAUOXPD-ZKKYUWNRSA-N 320.473 2.888 30 40 DFEB biogenic Cc1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)s1 5054146 DANXUMOPZLBPFS-MRVPVSSYSA-N 304.400 2.838 30 40 DFEB C#C[C@](C)(CC)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 104489 ADOVJQPNNRMIAD-QZEKMECESA-N 317.385 2.644 30 40 DFEB N#CCCSc1nnc(-c2cc(Cl)ccc2Cl)n1N 23138648 XDJUFTGCPGWIQI-UHFFFAOYSA-N 314.201 2.971 30 40 DFEB Cc1ccc(S(=O)(=O)OCCc2ccc([N+](=O)[O-])cc2)cc1 1686434 BOMBDNFTAICOPN-UHFFFAOYSA-N 321.354 2.851 30 40 DFEB CC(C)(C)CN(CCC#N)S(=O)(=O)c1ccc(C#N)cc1 104765527 LAVAEJUUBHHBCZ-UHFFFAOYSA-N 305.403 2.509 30 40 DFEB N#Cc1cccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1 23440659 TXGFWJDKDFSMQG-UHFFFAOYSA-N 323.371 2.655 30 40 DFEB CC(C)C[C@]1(C)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O 95348776 GLFPXCRCSJURQO-SFHVURJKSA-N 324.384 2.668 30 40 DFEB N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H]3CCCC[C@@H]32)cc1 13115770 VMRNUWXISBAWNP-SCTDSRPQSA-N 314.429 2.953 30 40 DFEB CN1CCC[C@H](CNc2nccnc2C#N)[C@@H]1c1ccccc1 95396580 JSCGZYBYJPYEGO-WBVHZDCISA-N 307.401 2.843 30 40 DFEB C=CCN(CC=C)C(=O)[C@@H](C)N1CCN(C2CCCCC2)CC1 22586121 NZEDRVNYWBESOQ-QGZVFWFLSA-N 319.493 2.526 30 40 DFEB Cc1nc(-c2ccc(S(=O)(=O)N(C)[C@@H](C)CC#N)cc2)co1 96409579 MMGIMDGQNWJDCQ-NSHDSACASA-N 319.386 2.573 30 40 DFEB C=CCSCC(=O)NCc1cccc(OCC(F)F)c1 69373187 KSBRAZKUWDTTLG-UHFFFAOYSA-N 301.358 2.866 30 40 DFEB C=CCN(CC=C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1 9846119 KNBYUDUTUXARBZ-UHFFFAOYSA-N 308.422 2.834 30 40 DFEB Cc1ccc(C2=NO[C@@H](CNc3nccnc3C#N)C2)cc1C 241657601 PXQATRBHXXGKEY-CQSZACIVSA-N 307.357 2.570 30 40 DFEB N#CC1(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CCCC1 30230770 JXWHQUNQRUAQGO-HNNXBMFYSA-N 302.349 2.810 30 40 DFEB C=CCc1cc(C(=O)NCCCN2CCCC2)ccc1OC 13669198 CBIHTDHMIUNIGX-UHFFFAOYSA-N 302.418 2.639 30 40 DFEB COc1ccc(/C(=N/O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 5526740 IMRHWLDIKPVALB-FOCLMDBBSA-N 302.286 2.839 30 40 DFEB COc1cc(C#N)ccc1O[C@H](C(=O)NC1CC1)c1ccccc1 7186801 BIXOHZJYJBAQCY-SFHVURJKSA-N 322.364 2.966 30 40 DFEB Cc1cccc(C(=O)N2CCCN(C[C@H](C#N)CCC#N)CC2)c1 40497411 LGEZSLWLBMMTBT-KRWDZBQOSA-N 324.428 2.586 30 40 DFEB CCOC(=O)c1c(C)nc(-c2ccco2)nc1SCC#N 24992082 HEASIGBDEBHLGF-UHFFFAOYSA-N 303.343 2.837 30 40 DFEB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)OCc1ccccc1C#N 10956175 SRFIKDOKVOTMDB-YVEFUNNKSA-N 309.321 2.830 30 40 DFEB N#CCOC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 12785090 JKTZINYPYIIZAX-INIZCTEOSA-N 307.305 2.821 30 40 DFEB N#Cc1c(N)cc(N)nc1SCc1ccn(-c2ccccc2)n1 58208600 GYVUMICRGQJASN-UHFFFAOYSA-N 322.397 2.596 30 40 DFEB CCCc1nnc(SCC(=O)Nc2ccc(C#N)cc2)o1 20033860 YVUKGLWEDDCFLZ-UHFFFAOYSA-N 302.359 2.625 30 40 DFEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1nc2c(s1)CCC2 29860403 KPPUFYMOLKTAFG-JTQLQIEISA-N 313.382 2.909 30 40 DFEB N#Cc1ccccc1N1CCCN(C(=O)[C@H]2CC=CCC2)CC1 46849229 NJTLXHYKGSNPJL-INIZCTEOSA-N 309.413 2.953 30 40 DFEB N#Cc1cccc(OCCOc2ccccc2-c2nc[nH]n2)c1 96007451 GXQDKHZGHIRNPQ-UHFFFAOYSA-N 306.325 2.801 30 40 DFEB COc1ccc(C#N)cc1CN1CCC[C@@H](Cc2nccn2C)C1 90003616 URZHCTXPPMWFHG-INIZCTEOSA-N 324.428 2.755 30 40 DFEB N#CCc1cccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)c1 69812824 SZVJPAPQEAHEEP-UHFFFAOYSA-N 324.361 2.763 30 40 DFEB CCOC(=O)c1cnc2c(C#N)cnn2c1-c1ccc(C)cc1 33748299 WHLHYAHFKNFFSM-UHFFFAOYSA-N 306.325 2.753 30 40 DFEB C[C@]1(c2c(F)cccc2F)C[C@H]1NC(=O)c1cc(C#N)c[nH]1 95406950 FACZKWZMUYBJQX-CJNGLKHVSA-N 301.296 2.625 30 40 DFEB COc1cccc(C=NO)c1OCc1ccc(C(=O)O)cc1 254835818 ASSDOGWYUZXXPJ-UHFFFAOYSA-N 301.298 2.781 30 40 DFEB O=S(=O)(/N=C(/N1CCCCC1)C(F)(F)F)c1ccccc1 103907838 XTXBBWNHNVFBBN-SFQUDFHCSA-N 320.336 2.822 30 40 DFEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N\n3cnnc3)o2)c1 14137800 NDKXYEWYHPKRNR-FXBPXSCXSA-N 316.704 2.772 30 40 DFEB CN1CCN(/N=C/c2c[nH]c3ccc(Br)cc23)CC1 3255344 VACRGLGJNXHFPM-LICLKQGHSA-N 321.222 2.512 30 40 DFEB Cn1c(N/N=C2\C=CC(=O)c3ncccc32)nc2ccccc21 103913504 CZSZOWHFSQTLEF-UDWIEESQSA-N 303.325 2.537 30 40 DFEB CSc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C#N 1401255 DYHYAEHRZSECRG-UHFFFAOYSA-N 311.288 2.845 30 40 DFEB CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1 6603701 LZWCONRIXNXLGA-CABZTGNLSA-N 323.393 2.540 30 40 DFEB CC(C)NC(=O)c1ccccc1[S@](=O)c1ccccc1C#N 8773021 BPZIGAYELBXUBC-QFIPXVFZSA-N 312.394 2.863 30 40 DFEB CC1(C)[C@@H](C#Cc2ccccc2)N1N1C(=O)c2ccccc2C1=O 8775308 SWNZXVBVWGHHMQ-PLEWWHCXSA-N 316.360 2.712 30 40 DFEB CO/N=C/c1csc(N(C(C)=O)c2cccc(OC)c2)n1 17696940 FDPIQBYUOQVAEM-OVCLIPMQSA-N 305.359 2.817 30 40 DFEB N#Cc1cccc(CNC(=O)Nc2cccnc2N2CCCC2)c1 44952035 RYUWVFLGLVPMRQ-UHFFFAOYSA-N 321.384 2.875 30 40 DFEB N#CCCN(C[C@H]1CCOC1)Cn1ccc(-c2cccs2)n1 71890226 UCEDTJXVWSFOMO-CQSZACIVSA-N 316.430 2.821 30 40 DFEB Cc1ccc(/C(O)=N/S(=O)(=O)C[C@H]2CCCCO2)cc1C 71892458 DAXUGBQRLXKDMB-CQSZACIVSA-N 311.403 2.507 30 40 DFEB CCN(CC#N)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 74724918 KNFDYTCYHIVKQA-UHFFFAOYSA-N 301.224 2.599 30 40 DFEB O=C(NCC#Cc1ccccc1)N(CCCO)Cc1ccccc1 95426867 LAALITFZPQKEFK-UHFFFAOYSA-N 322.408 2.632 30 40 DFEB C#Cc1cc(F)c(NC(=O)NC[C@](C)(O)c2ccco2)c(F)c1 95977121 PRGCFQIWPHVMOC-INIZCTEOSA-N 320.295 2.568 30 40 DFEB CCCS(=O)(=O)/N=C(\O)c1ccc(F)c(Br)c1 96442337 XEDUWOWGZLLOJT-UHFFFAOYSA-N 324.171 2.633 30 40 DFEB CS(=O)(=O)Cc1ccccc1NCc1cc(C#N)ccc1F 96453469 OPPIEODZZGYUAG-UHFFFAOYSA-N 318.373 2.854 30 40 DFEB C/C(=N\CCc1ccccn1)c1c(O)c2ccccc2n(C)c1=O 100362618 OEORNQZRCZGPBD-DEDYPNTBSA-N 321.380 2.691 30 40 DFEB O=S(=O)(Oc1ccc(/C=N/O)cc1Cl)c1ccccc1 409068126 FTQWXIQITLHXAV-OQLLNIDSSA-N 311.746 2.916 30 40 DFEB N#Cc1cccc(C(=O)NCC[C@@H](CCO)c2ccsc2)c1 575608107 PLPFVAHUEDAVAX-AWEZNQCLSA-N 314.410 2.906 30 40 DFEB C[C@H]1CCCN(C[C@@H](C)NC(=O)Nc2cccc(C#N)c2)C1 56502942 FPWGMJQFHGZLAC-UONOGXRCSA-N 300.406 2.800 30 40 DFEB CS(=O)(=O)Cc1ccccc1NCc1cc(C#N)cs1 95428846 SZQWEBPGKYKHOH-UHFFFAOYSA-N 306.412 2.776 30 40 DFEB O/C(=N\c1nnc(CCN2CCCCC2)s1)c1cccnc1 49947052 OTIQJKIGTXNXRS-UHFFFAOYSA-N 317.418 2.598 30 40 DFEB CC[C@@H](C)[C@@H](C)N(CC(=O)N(CCC#N)CCC#N)C1CC1 69484260 AHCIFKKENZLTDD-HUUCEWRRSA-N 304.438 2.541 30 40 DFEB C=CCn1c(C)nnc1SCCc1nc2ccccc2n1C 69738165 GLAXZQYEPGYJBI-UHFFFAOYSA-N 313.430 2.994 30 40 DFEB COc1cc(N2CCOCC2)ccc1/C=N/Nc1ccccc1 409246159 FUMOUTCVYPKVFK-XMHGGMMESA-N 311.385 2.978 30 40 DFEB CCOc1cccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c1 408590306 OTOWAWVKRRXCJV-BFCRHCBJSA-N 324.380 2.616 30 40 DFEB COc1ccc(/C=N/CC[C@@]2(O)C[C@H](C)N(C)C[C@H]2C)cc1 35898240 WOAIYBQMKKZABM-LAISTDEBSA-N 304.434 2.595 30 40 DFEB O=C(/C=C/c1ccccc1Cl)NCC#CCN1CCCC1 75164573 UQAAGTQQODTHNW-MDZDMXLPSA-N 302.805 2.569 30 40 DFEB N#Cc1ccc(CNC[C@H]2CN(Cc3ccccc3)CCO2)cc1 52897316 LRVCUGVYSIHTDF-FQEVSTJZSA-N 321.424 2.549 30 40 DFEB N#Cc1ccc(CN2CC(Cn3cc(Cl)cn3)C2)c(F)c1 1849464345 AIMAUVJXCGMBHZ-UHFFFAOYSA-N 304.756 2.679 30 40 DFEB CSc1cccc(NC(=O)CO/N=C(\N)c2cccs2)c1 50512925 GBTKFDBAWHLRRF-UHFFFAOYSA-N 321.427 2.746 30 40 DFEB CCCCOc1nc2ccccc2nc1[C@H](C#N)C(=O)OCC 3289782 YULMCOVDXYIYDB-LBPRGKRZSA-N 313.357 2.979 30 40 DFEB FC(F)Oc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1 2790089 BCXCEXHGKHHBIA-FZSIALSZSA-N 320.271 2.988 30 40 DFEB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c1 3474579 VQXRMOCUVQDPSR-UHFFFAOYSA-N 308.337 2.971 30 40 DFEB CC(=O)Oc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1 38982687 HCJJCDALRJNNSU-UHFFFAOYSA-N 307.305 2.987 30 40 DFEB N#Cc1cccc(S(=O)(=O)NCCc2cccc(Cl)c2)c1 8167950 FFJPOTYRFGEXKJ-UHFFFAOYSA-N 320.801 2.733 30 40 DFEB COCc1cc(C)nc(NN=Cc2cccc(OC)c2)c1C#N 408729249 CZLKQWOWLLWMDV-UHFFFAOYSA-N 310.357 2.863 30 40 DFEB CCOC[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)CC 242575058 NQKHZUWNYCLSEY-BRWVUGGUSA-N 321.442 2.696 30 40 DFEB C=C(C)C(=O)Nc1ccc2nc(S(=O)(=O)CC)sc2c1 255190088 UYJLHYBWAQNHRD-UHFFFAOYSA-N 310.400 2.605 30 40 DFEB CCOC(=O)C1=CNC2=C(C(=O)CCC2)[C@@H]1c1cccs1 19932641 JXFZBPZZBHUASD-AWEZNQCLSA-N 303.383 2.889 30 40 DFEB Cc1nc2n(n1)[C@@H](c1cccc(O)c1)C1=C(C[C@@H](C)CC1=O)N2 19959722 BUADBQCKIXKPQU-ABKXIKBNSA-N 310.357 2.560 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N/C[C@@H]2CCCN3CCCC[C@H]23)c1 3588445 LEVXMDULTLHBDO-KLFQZFQVSA-N 317.389 2.984 30 40 DFEB Cc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1C 5012142 OXBUYOGTOPTXNL-UHFFFAOYSA-N 318.380 2.896 30 40 DFEB C=CCNC(=O)Nc1ccc(F)cc1I 78797612 OUOAAHGRXJJIFL-UHFFFAOYSA-N 320.105 2.738 30 40 DFEB CCOC(=O)/C(=N/Cc1ccccc1F)NNc1ccccc1 3095284 AVSMLLCTNNAMCT-UHFFFAOYSA-N 315.348 2.904 30 40 DFEB Cc1ccccc1C1CC(=O)C(=C2N[C@@H]3CCCC[C@H]3N2)C(=O)C1 9287909 GRBRDJVXLXXLFJ-HZPDHXFCSA-N 324.424 2.726 30 40 DFEB Cc1cc(O)c(C(=O)/C=C/c2c[nH]nc2-c2ccccc2)c(=O)o1 36621304 JPZMTECSIIUTDM-BQYQJAHWSA-N 322.320 2.940 30 40 DFEB FC(F)Oc1ccccc1/C=N/n1c(S)nnc1C(F)F 2790346 DUNBHPPHJRHDNC-FZSIALSZSA-N 320.271 2.988 30 40 DFEB Cc1ncc(CN2CC[C@@H](CNc3ncccc3C#N)C2)s1 65496826 GZJJFCYMYJYTIE-ZDUSSCGKSA-N 313.430 2.652 30 40 DFEB C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccc(C)cc2)C1=O 4488320 SUVJKFPJSRSTSD-LBPRGKRZSA-N 304.371 2.574 30 40 DFEB CN(CC(=O)N(C)C1CCCCCC1)c1ccc(C#N)cn1 67791044 JNBXHGUEPIWLEU-UHFFFAOYSA-N 300.406 2.571 30 40 DFEB CN(CC1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1C#N 96415030 VVLOXRXZJLPVDW-UHFFFAOYSA-N 318.320 2.608 30 40 DFEB Cc1ccc([C@@](C)(O)CNc2ccc([N+](=O)[O-])c(C#N)c2)o1 97144954 BEDFEEFFCMYAHB-HNNXBMFYSA-N 301.302 2.688 30 40 DFEB C[C@@H]1CCCCN1c1nc(B2OC(C)(C)C(C)(C)O2)cs1 198085619 VGUUPHUJNIQSLC-LLVKDONJSA-N 308.256 2.821 30 40 DFEB CN(C1(C#N)CCC1)S(=O)(=O)c1ccc2ccccc2c1 96502825 QTLUJIWPFVSLPN-UHFFFAOYSA-N 300.383 2.907 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccoc1C)C2 96056904 SOQHJAQSHHUIGW-FUHWJXTLSA-N 319.401 2.802 30 40 DFEB Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)o1 96429357 UKZODISEUPAZIP-UHFFFAOYSA-N 313.332 2.561 30 40 DFEB O/N=C1\Cc2ccccc2[C@H]1N1CCN(c2ccccc2)CC1 6402906 ZPTRUTUJVLOFSU-LFVOPCPISA-N 307.397 2.936 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc(C#N)cc1 15083403 UMZOLLZSKXCMGG-INIZCTEOSA-N 319.368 2.808 30 40 DFEB CN(C)C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccccc1 32779413 JUEXXSKKSORFLK-KRWDZBQOSA-N 308.385 2.983 30 40 DFEB CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F 102798504 FDCNOFSCXCOATP-DPEHCCBOSA-N 311.312 2.877 30 40 DFEB CCOc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 6315809 PFRNMVXUVAOWDE-UHFFFAOYSA-N 302.355 2.758 30 40 DFEB CC(=O)N[C@@H](CC(=O)Nc1cccc(C#N)c1)c1ccccc1 7265554 JZXWUOCYWRWUBL-KRWDZBQOSA-N 307.353 2.764 30 40 DFEB C=CCN1C(=O)COC2(CCN(Cc3cccs3)CC2)[C@H]1C 96062230 CCYFNDZTFDOKTA-CQSZACIVSA-N 320.458 2.516 30 40 DFEB CC(=O)C1=C(NC(=O)c2ccc(Cl)nc2)C[C@@H]2[C@H]1C2(C)C 488343 UDULFAGIGHHXEW-QMTHXVAHSA-N 304.777 2.984 30 40 DFEB biogenic N#C[C@@H](C1CCCCC1)N1CCN(C(=O)c2ccsc2)CC1 54345430 QMWIWNYHNUIAQJ-INIZCTEOSA-N 317.458 2.978 30 40 DFEB COc1ccc(O[C@@H](C)C(=O)N(C)Cc2cccc(C#N)c2)cc1 25104251 LPVAPVPLUHYFNT-AWEZNQCLSA-N 324.380 2.993 30 40 DFEB C[C@H](Nc1ncccc1C#N)c1ccc(S(C)(=O)=O)cc1 44874412 NGKMDNIMRAIPSR-NSHDSACASA-N 301.371 2.530 30 40 DFEB N#Cc1cccc(C(=O)NCc2cccnc2N2CCCCC2)c1 58343194 SDTBTNAAJRCDJL-UHFFFAOYSA-N 320.396 2.874 30 40 DFEB N#Cc1cccc(COC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)c1 12944218 BKNTUVKKSBSOBN-OAHLLOKOSA-N 324.311 2.867 30 40 DFEB C[C@@H](OC(=O)c1cccs1)C(=O)Nc1ccccc1C#N 7533775 ACQAXJMAOILHFN-SNVBAGLBSA-N 300.339 2.804 30 40 DFEB C#CCOc1ccccc1CNc1nnc(-c2ccncc2)o1 97142119 BRHZIIABPYEVDC-UHFFFAOYSA-N 306.325 2.756 30 40 DFEB C#CC[C@@H](OC(=O)c1csc(S(C)(=O)=O)c1)C(C)(C)C 97165988 ACJAQWIEVWJJGJ-LLVKDONJSA-N 314.428 2.746 30 40 DFEB Nc1nnc(-c2cccc(/N=C/c3ccc(O)cc3O)c2)s1 408718266 QBBYLHDXHSWXDS-CAOOACKPSA-N 312.354 2.949 30 40 DFEB CC1=C(/N=C/c2ccc([N+](=O)[O-])cc2)[C@H](N)N(c2ccccc2)N1 51330074 ACJLERZNLGKNQL-HDZGYNCQSA-N 323.356 2.555 30 40 DFEB Cc1ccc(CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1 23617298 ITCDHHKYKKJFIJ-UHFFFAOYSA-N 300.383 2.833 30 40 DFEB N#C[C@H](c1ccccc1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100746600 CHCRRGYGPBNHFZ-QILLFSRXSA-N 305.381 2.532 30 40 DFEB N#Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)C2CC2)cc1 10677562 CLVFSZCNDGDXQI-KRWDZBQOSA-N 312.394 2.988 30 40 DFEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(-n2cncn2)cc1 5245893 BLORMPRKQQLVTB-CYBMUJFWSA-N 317.352 2.630 30 40 DFEB C=CCn1nnnc1SCC(=O)Nc1ccc(C)c(Cl)c1 8021460 NSELALACWSEYKJ-UHFFFAOYSA-N 323.809 2.552 30 40 DFEB N#Cc1ccc(N2CCCN(Cc3nnc(C4CC4)o3)CC2)cc1 71824736 PGIRRQMHBIRIBA-UHFFFAOYSA-N 323.400 2.531 30 40 DFEB C/C(=N\Nc1nc(=O)c(C(C)(C)C)n[nH]1)c1ccc(Cl)cc1 28114258 MKESPIQADHWWOC-GIJQJNRQSA-N 319.796 2.952 30 40 DFEB Cc1nc(C#N)c(C#N)n1Cc1cccc(C(=O)OC(C)(C)C)c1 195502563 HYLLDNWOHXKCQQ-UHFFFAOYSA-N 322.368 2.938 30 40 DFEB CC(=O)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C#N 225784326 XZDCZXIUGRMDAK-UHFFFAOYSA-N 321.547 2.792 30 40 DFEB COc1ccc([C@H](NC(=O)CC#N)c2ccccc2OC)cc1 195567622 ADWSKNXSPPCGMD-SFHVURJKSA-N 310.353 2.823 30 40 DFEB N#CCCCS(=O)(=O)Cc1ccc(F)c(Br)c1 190912338 HZSKDRQGCFMPCA-UHFFFAOYSA-N 320.183 2.807 30 40 DFEB C#CCOc1c(Br)cc(CO)cc1Br 236512154 YJGIBNREZUHKTB-UHFFFAOYSA-N 319.980 2.716 30 40 DFEB COc1ccccc1N1CCC[C@H](Nc2ccc(C#N)cn2)C1=O 95398559 CCQXKSGLTVIADG-AWEZNQCLSA-N 322.368 2.569 30 40 DFEB C=CCOC[C@H]1CN(Cc2cccc(C#N)c2)Cc2ccnn2C1 96189018 VFKDVHSTEKOSNE-SFHVURJKSA-N 322.412 2.589 30 40 DFEB CCN(CC)S(=O)(=O)/N=C(\O)C[C@H](C)c1cccc(F)c1 96408018 CAFYLVRIJCXTNL-NSHDSACASA-N 316.398 2.862 30 40 DFEB FC(F)C(F)(F)C(F)(F)C(F)(F)COC1OCCO1 2145591 HQDQPOSBNUPLNS-UHFFFAOYSA-N 304.133 2.504 30 40 DFEB COc1ccc(/C(=N\N(C)C)C2C(=O)c3ccccc3C2=O)cc1 100338104 QTIKWFKEVBJXNT-LVZFUZTISA-N 322.364 2.656 30 40 DFEB N#CCCN(C(=S)NC(=O)c1ccco1)c1ccccc1F 3292840 CVOLKLHOSXTNBI-UHFFFAOYSA-N 317.345 2.854 30 40 DFEB COC(=O)[C@H](c1cccc(C#N)c1)N(C)Cc1nc(C)cs1 84268303 VUGMDQGEVNHOBL-HNNXBMFYSA-N 315.398 2.669 30 40 DFEB C[C@H]1CN(Cc2cc(C#N)ccc2F)CCN1c1nccs1 95351838 SRRUUXHGZXUWJY-LBPRGKRZSA-N 316.405 2.865 30 40 DFEB CC1(C)OB(c2cc(F)ccc2Br)OC1(C)C 306571140 ZYDZNRHJOPVNLV-UHFFFAOYSA-N 300.964 2.887 30 40 DFEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)c2ccsc2)s1 75092091 OGWVJKZQZWJKNP-UHFFFAOYSA-N 302.402 2.515 30 40 DFEB CC(C)C(=O)NCCNc1ccc(Br)cc1C#N 96008387 HTDWVODDQMHYDB-UHFFFAOYSA-N 310.195 2.505 30 40 DFEB C=CCNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 8117946 JJRBCEZJTZFAFN-UHFFFAOYSA-N 306.163 2.755 30 40 DFEB N#CCOc1ccc(Nc2nc3ccccn3c2[N+](=O)[O-])cc1 32806301 IAEODURQSDRFAI-UHFFFAOYSA-N 309.285 2.888 30 40 DFEB Cc1noc(COc2ccc(Nc3ncccc3C#N)cc2)n1 79015462 PULCWKAXJZSZCQ-UHFFFAOYSA-N 307.313 2.967 30 40 DFEB C[C@H](c1ccc(F)c(F)c1)N(C)CC(=O)NC1(C#N)CCCC1 24250526 ZMOHOOLMXHDXDT-GFCCVEGCSA-N 321.371 2.910 30 40 DFEB Cc1nc2n(n1)[C@H](c1cccs1)C1=C(C[C@@H](C)CC1=O)N2 10339544 LNOJZFNMSKNKFA-XLKFXECMSA-N 300.387 2.916 30 40 DFEB C=CCNC(=O)Nc1ccc(OC)c(N2CCCCC2=O)c1 38699547 KTKLYTXXENMZGL-UHFFFAOYSA-N 303.362 2.520 30 40 DFEB CCOc1cc(C#N)ccc1OCC(=O)N1CCCC[C@@H]1C 6126594 HMCAHAKUTVRQGE-ZDUSSCGKSA-N 302.374 2.737 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(CC)cc1 6791727 WRCFZKHVUMCNOC-OAHLLOKOSA-N 316.426 2.771 30 40 DFEB CC(C)(C)CN(CCC#N)C[C@H](O)COc1ccc(C#N)cc1 69897523 BWRZBHWTYMEOBE-INIZCTEOSA-N 315.417 2.560 30 40 DFEB COCCN(C(=O)[C@@H]1COc2ccccc21)c1ccc(C#N)cc1 96425381 SWILRPLAOPTLQM-QGZVFWFLSA-N 322.364 2.714 30 40 DFEB C#C[C@@H]1CCCN(S(=O)(=O)N2CCCC[C@@H]2C)C1 97373642 TXAJGRMWTBAFFW-QGZVFWFLSA-N 270.398 1.451 30 40 DFEB C=C(C)COc1ccccc1CN(C)[C@]1(C)CCS(=O)(=O)C1 13995745 VRMSJOBEMLOHQI-QGZVFWFLSA-N 323.458 2.651 30 40 DFEB Cc1occc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 58244512 VYJWZEZQTYKDCL-UHFFFAOYSA-N 313.332 2.561 30 40 DFEB Cc1cccc(C(=O)NCCC(=O)OCc2cccc(C#N)c2)c1 12786056 RAESTOXYQMAOTF-UHFFFAOYSA-N 322.364 2.730 30 40 DFEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(OC(F)F)cc2)C(=O)O1 3326346 XFJTYXVVQLNYIB-GBXSZLQWSA-N 322.263 2.516 30 40 DFEB CC/C(=N\NC(=S)NC(C)C)c1ccc(OC)c(OC)c1 6078064 CAKYMYIPQMBADR-SFQUDFHCSA-N 309.435 2.690 30 40 DFEB CCc1cc(N2CCOCC2)n2c(nc3ccccc32)c1C#N 7132114 ILONYTVHTNTGAU-UHFFFAOYSA-N 306.369 2.758 30 40 DFEB N#Cc1c(Cl)nsc1NCCCCN1CCCCC1=O 71841034 RDBCIQSYPDIOML-UHFFFAOYSA-N 312.826 2.873 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCN(C(=O)c2ccoc2)CC1 69570891 IVAWNIJSBTXINU-UHFFFAOYSA-N 315.760 2.767 30 40 DFEB N#Cc1c(F)cccc1OC[C@H](O)COCc1ccccc1F 95439076 UAAPVXXKXMWZCW-CYBMUJFWSA-N 319.307 2.793 30 40 DFEB Cc1cc(Cl)c(/C(O)=N/S(=O)(=O)CCCC#N)cc1C 97081005 FZWQDWOEHKRXOZ-UHFFFAOYSA-N 314.794 2.895 30 40 DFEB C[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1c(F)cccc1Cl 95985945 TXXPQTCFHHIQQT-QLJPJBMISA-N 323.799 2.938 30 40 DFEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccncc1 408737062 LLNSTEYHIXYWIX-PBGVMVHZSA-N 307.353 2.766 30 40 DFEB CN/C(=N\Cc1ccc(Br)o1)NCc1ccco1 187844024 FIDAFKRYLHYPSC-UHFFFAOYSA-N 312.167 2.500 30 40 DFEB N#Cc1cccc(C(=O)NC[C@](O)(c2ccccc2)C2CC2)c1 70966016 PNXJEDCNVWRXQX-IBGZPJMESA-N 306.365 2.586 30 40 DFEB CCOCCOc1c(N)cc(C#N)n1Cc1ccccc1F 225876663 NLFKMSWWENZEHC-UHFFFAOYSA-N 303.337 2.545 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)Cc1ccsc1)C2 96071444 WDHNLNVDNXUGGI-QGZVFWFLSA-N 304.459 2.934 30 40 DFEB COc1cc(/C=N\O)ccc1OCc1ccc([N+](=O)[O-])cc1 15990457 UNVDOFRLFOJNHX-SXGWCWSVSA-N 302.286 2.991 30 40 DFEB CCCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](C)S1 6051260 CIMHBJKPDUZQMA-YAFRSCOQSA-N 305.403 2.807 30 40 DFEB Cc1ccc(C[C@H](C#N)Sc2ncnc3c2cnn3C)cc1 21754678 HAELWKVHQYEFBH-CYBMUJFWSA-N 309.398 2.899 30 40 DFEB COc1ccc(C(=O)/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)cc1 101588524 KDRGIKMPAHJJKV-XDJHFCHBSA-N 324.296 2.778 30 40 DFEB N#C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)C(=O)c1cocn1 105757941 IXNRURFBDCJZKJ-QMMMGPOBSA-N 324.123 2.943 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2O)cc1 56700490 BDJLZLNOWIAPEM-SXGWCWSVSA-N 324.789 2.666 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1 3271272 KFQHOURNKFZNNZ-UHFFFAOYSA-N 312.369 2.722 30 40 DFEB N/N=C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1cccs1 100427711 CQMXINOPEJKXDZ-ZFTDKLNLSA-N 306.778 2.997 30 40 DFEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1 20637787 FJGPJDIGSSNRJP-SWLSCSKDSA-N 306.300 2.857 30 40 DFEB N#Cc1cccc(NC(=O)N2CCC(CN3CCCC3)CC2)c1 48365392 AFULBIVLCOSYMZ-UHFFFAOYSA-N 312.417 2.898 30 40 DFEB N#Cc1ccc(C(=O)N(Cc2nccn2C(F)F)C2CC2)cc1 47120163 LJYQVUZTBFPWKA-UHFFFAOYSA-N 316.311 2.955 30 40 DFEB N#Cc1ccccc1OCC(=O)NCc1ccccc1Cl 3445434 KTJSQPXQPPIMOQ-UHFFFAOYSA-N 300.745 2.907 30 40 DFEB CC(C)(C)[C@](O)(Cn1cncn1)[C@@H]1O[C@@H]1c1ccc(Cl)cc1 13540314 YVNIRBJLXROXNQ-FMKPAKJESA-N 321.808 2.849 30 40 DFEB N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl 72260307 KUSBFIUOPIWWKU-UHFFFAOYSA-N 311.128 2.606 30 40 DFEB CCOc1ccc(Nc2ncnc3c2cnn3CCC#N)cc1 65520113 ARTUDSKBMVJICC-UHFFFAOYSA-N 308.345 2.882 30 40 DFEB CC(C)=NNC(=NC(=O)Nc1ccc(C)cc1)NN=C(C)C 8385116 UDFGVNWOXBQPDF-UHFFFAOYSA-N 302.382 2.854 30 40 DFEB N#Cc1ccc(OC[C@@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1 69519897 GFSBHAKNBLJFIT-MOPGFXCFSA-N 322.408 2.787 30 40 DFEB N#Cc1ccccc1OC(=O)CCCn1c(=O)oc2ccccc21 22914654 YNNKQGJMDSPBSV-UHFFFAOYSA-N 322.320 2.852 30 40 DFEB C#Cc1cccc(NC(=O)N2CCOC[C@@H]2c2c(C)n[nH]c2C)c1 95985641 VKXVFIVIXAFFHQ-MRXNPFEDSA-N 324.384 2.613 30 40 DFEB C=CCn1c(SCc2cnn(C)c2)nnc1-c1ccccn1 95421085 CLODHOGTMODTSA-UHFFFAOYSA-N 312.402 2.552 30 40 DFEB COc1cc(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 6627339 GSDHUICOORKNQI-CXUHLZMHSA-N 317.301 2.764 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cccc([N+](=O)[O-])c1 4611252 IMCRTGOSZDETDW-CQSZACIVSA-N 315.329 2.592 30 40 DFEB N#Cc1c(N)sc2c1CCN(c1ncnc3ccccc13)C2 24717429 QRRFQDXJSLCDIG-UHFFFAOYSA-N 307.382 2.708 30 40 DFEB N#CCCn1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1N 2513605 MAIRSGZKKBNJKM-UHFFFAOYSA-N 323.278 2.650 30 40 DFEB C=CCN(CCc1ccccc1)C(=O)NCc1ccnc(C)n1 58392772 JNTSLKJACUTZBZ-UHFFFAOYSA-N 310.401 2.725 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)COc1ccccc1OC 58355759 YDNLQNYLUVPFDC-UHFFFAOYSA-N 303.280 2.651 30 40 DFEB C=C(C)CNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1 13479154 PRCIMBVAYNNLIB-CPNJWEJPSA-N 313.430 2.637 30 40 DFEB O=C1COc2ccc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc2N1 5109458 FTYOUNWWAUZCCW-XVNBXDOJSA-N 323.304 2.612 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]1COc2ccccc2O1 5693697 AZSCMGJLKOGNIV-ZDUSSCGKSA-N 311.297 2.718 30 40 DFEB CCN(Cc1ccoc1)S(=O)(=O)c1cccc(F)c1C#N 96427886 IHCOKHKODBDLSJ-UHFFFAOYSA-N 308.334 2.501 30 40 DFEB C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CCC2=O 257345517 ZHOLUHXKCIXGSR-WGBOWRHLSA-N 300.398 2.834 30 40 DFEB Cc1cccc(S(=O)(=O)N(CCC#N)CC(F)(F)F)c1F 195580445 WCLGAMQAQWVCCN-UHFFFAOYSA-N 324.299 2.601 30 40 DFEB N#Cc1cccc(CN2CC[C@H]3[C@H]2CCN3Cc2cccnc2)c1 96184642 NFRRUPNZXLMRLU-UXHICEINSA-N 318.424 2.802 30 40 DFEB N#CC1(CS(=O)(=O)N[C@H]2C[C@H]3CCCc4cccc2c43)CC1 97379593 XSAKPNDKQSSMEJ-HIFRSBDPSA-N 316.426 2.774 30 40 DFEB O=C(O)c1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1Cl 565895 SHLMHTDBSPTFHH-FXBPXSCXSA-N 316.704 2.772 30 40 DFEB C[C@H](N[C@H]1COCC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 1547139780 KUOWAYJZVDEAPU-YYWHXJBOSA-N 321.420 2.909 30 40 DFEB Clc1ccc(N/N=C/Cc2nnnn2-c2ccccc2)cc1 4370554 WLDAAJBSHCDQDT-GZTJUZNOSA-N 312.764 2.956 30 40 DFEB Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc(CC#N)cc1 110614 NTUAKFMCZNEXBG-UHFFFAOYSA-N 322.290 2.915 30 40 DFEB N#CC(CCN1CCNCC1)(c1ccccc1)c1ccccc1 19369190 GJFZURIKQOHWEP-UHFFFAOYSA-N 305.425 2.792 30 40 DFEB Cn1cc(N2CCC[C@@H](Nc3c(F)cc(C#N)cc3F)C2)cn1 78367608 KCDCUKUUTMJXGK-GFCCVEGCSA-N 317.343 2.651 30 40 DFEB C[C@@H](C#N)OC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1 25265954 CABMFEIIRNBWHA-NSHDSACASA-N 304.346 2.780 30 40 DFEB C=CCN1C(=O)N[C@H](c2ccccc2F)C(C(=O)OC)=C1C 12946302 DWAINKJAHBKUKL-CQSZACIVSA-N 304.321 2.525 30 40 DFEB Cc1nscc1C(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C 97138755 ILGIXBMEGIESNC-LBPRGKRZSA-N 323.381 2.737 30 40 DFEB C[C@@H]1CN(c2cccc(Cl)c2)CCN1c1cc(C#N)ncn1 521398519 LQHYWUKVGDTLAU-GFCCVEGCSA-N 313.792 2.717 30 40 DFEB CC(C)COc1ccc(C/C(O)=N/S(=O)(=O)C(C)C)cc1 78611964 IUFQYEMVCGUKOR-UHFFFAOYSA-N 313.419 2.959 30 40 DFEB CCc1nccn1[C@@H]1CCCN(C(O)=Nc2c(C)noc2C)C1 329565090 HELDUMDJJGJDNU-CYBMUJFWSA-N 317.393 2.933 30 40 DFEB C[N+]1(C)C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 5722829 NJMWYBNRGFFTAK-JYFOCSDGSA-N 306.389 2.603 30 40 DFEB CCN(CC)[P+](N)(c1c(C)nc2ccccn12)N(CC)CC 5072687 CLVGZZRIJIHPCS-UHFFFAOYSA-N 322.417 2.673 30 40 DFEB Nc1cccc[n+]1/C=C/C(=O)c1cccc(Br)c1 5945713 NTPFNSBECVGDQC-VQHVLOKHSA-O 304.167 2.672 30 40 DFEB C[C@H](C(=O)Nc1ccc(C#N)cc1)n1cc(Br)cn1 28224079 AUOQXGSRACXTDR-SECBINFHSA-N 319.162 2.717 30 40 DFEB Cc1cccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)c1 20029185 RLJFTAGEZUJUDN-UHFFFAOYSA-N 323.381 2.893 30 40 DFEB C[C@H]1[C@@]2(C#N)C(=N)N=C3O[C@@]1(C)O[C@H](c1ccc(F)cc1)[C@@]32C#N 102495836 DYSQFNOSUQDETD-XIFYRSKISA-N 324.315 2.689 30 40 DFEB Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4O)cnc3c2c1 499853 YQOUORKASOSSRK-AWQFTUOYSA-N 318.336 2.774 30 40 DFEB Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1-c1ccccc1F 3173026 UORFQVMIRNYDGD-DEDYPNTBSA-N 314.408 2.815 30 40 DFEB O=C(Cn1cc[n+](CC(=O)c2ccccc2)c1)c1ccccc1 1683751 MSNOUZQQBKRJQQ-UHFFFAOYSA-N 305.357 2.541 30 40 DFEB CC(C)Oc1ccc(C#N)cc1NCC(=O)N1CCCCC1 58157633 XGEGFTJKVVLXPH-UHFFFAOYSA-N 301.390 2.770 30 40 DFEB CN(CCC#N)C(=O)CSc1nc2ccc(Cl)cc2[nH]1 2621139 HYTMUGGQODMZJV-UHFFFAOYSA-N 308.794 2.680 30 40 DFEB N#Cc1ccc([C@H](NCc2ccccc2)P(=O)(O)O)cc1 12997458 JCFZIZYTCYSFRD-OAHLLOKOSA-N 302.270 2.524 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)CC(C)C 48621058 SKGGANULQVKRAJ-UHFFFAOYSA-N 300.336 2.595 30 40 DFEB COC(=O)c1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 19793755 VOZDGJDCMBQCRH-BOPFTXTBSA-N 313.382 2.794 30 40 DFEB C[C@@](C#N)(NC(=O)COc1ccccc1Br)C1CC1 5999976 LSYYLIGQKAUYBT-AWEZNQCLSA-N 323.190 2.636 30 40 DFEB OC1=NCCN(C/C(O)=N/c2c(Cl)cccc2Cl)C1 82093317 MNTZCEUJBFQCIF-UHFFFAOYSA-N 302.161 2.854 30 40 DFEB C=C(Br)CN[C@@H](CN1CCCC1=O)c1ccccc1 96490974 KGQYVBGCLMWUJV-AWEZNQCLSA-N 323.234 2.848 30 40 DFEB CCCCCCCCCCNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 97941833 GEFQZXHANGGTQE-UGUYLWEFSA-N 323.433 2.898 30 40 DFEB COc1ccc(C)cc1NS(=O)(=O)c1cccc(C#N)c1 5884826 OTMWOHHBGMZICL-UHFFFAOYSA-N 302.355 2.676 30 40 DFEB COc1cccc([C@@H]2Nc3nonc3NC3=C2C(=O)CCC3)c1 12390555 BXWJKHURGSFGQM-AWEZNQCLSA-N 312.329 2.664 30 40 DFEB N#Cc1ccc(O[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 6840977 ZPRNRIONFZYWHI-SFHVURJKSA-N 322.364 2.537 30 40 DFEB CC(=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 100853696 SFSNQZFPCZTALD-UHFFFAOYSA-N 316.144 2.680 30 40 DFEB CCc1nnc(/N=C(\O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1 16956900 WBQDVQQZPHVTLG-UHFFFAOYSA-N 323.290 2.553 30 40 DFEB Cc1cc(C)nc([C@@H](C#N)C(=O)CSCc2ccncc2)n1 72271108 MNUABZRYECLUDI-AWEZNQCLSA-N 312.398 2.598 30 40 DFEB N#Cc1ncn(Cc2cc(-c3ccc(Cl)cc3)no2)c1C#N 97235227 RDCSWWKJYTXAJR-UHFFFAOYSA-N 309.716 2.983 30 40 DFEB COc1ccc(C(=O)c2noc3cc(C#N)c(C#N)cc23)cc1 66091466 UXHAALHGHFOADO-UHFFFAOYSA-N 303.277 2.811 30 40 DFEB N#CCC(=O)NCc1ccc(Br)cc1C(F)(F)F 97097508 RKEOLFJPVVXVES-UHFFFAOYSA-N 321.096 2.998 30 40 DFEB CCCN(CC#N)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 74721739 BGNCXNRGEKQAHT-UHFFFAOYSA-N 315.251 2.989 30 40 DFEB OC1=NN=C(C(F)(F)F)/C1=N/Nc1c[nH]nc1-c1ccccc1 16491863 MHBWGHLHTANBMU-UHFFFAOYSA-N 322.250 2.733 30 40 DFEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)c1 112845 HUODRLJPBZFSSP-MRXNPFEDSA-N 324.384 2.945 30 40 DFEB CC[C@@H](C#N)Oc1cccc(CNc2ncccc2C(=O)NC)c1 78260214 VZUHGMCFYZZJQM-AWEZNQCLSA-N 324.384 2.734 30 40 DFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@H]3[C@@H]3O[C@@]132 12659980 HETBODHYGDLWHI-NJUPKOGBSA-N 319.445 2.608 30 40 DFEB biogenic C#CCCN(C)CC(=O)Nc1nc(-c2cc(C)oc2C)cs1 72289267 URNPXBIPZWYXPO-UHFFFAOYSA-N 317.414 2.914 30 40 DFEB Cc1ccn(Cc2ccc(Cl)cc2[N+](=O)[O-])c(=O)c1C#N 97114920 HZNRHKHUTHOTCL-UHFFFAOYSA-N 303.705 2.638 30 40 DFEB COCCCn1c(SCC#N)nc2cc(Cl)ccc2c1=O 11528412 JCODDJFJRLKXMM-UHFFFAOYSA-N 323.805 2.702 30 40 DFEB Cc1sc2ncnc(SCC(=O)N(C)CCC#N)c2c1C 6113110 GOTDVJMPYQTKJB-UHFFFAOYSA-N 320.443 2.772 30 40 DFEB CCCCCCN1CC(=O)C(c2nc3ccc(C)cc3[nH]2)=C1N 5182895 FKIXCDOCNYYXFA-UHFFFAOYSA-N 312.417 2.964 30 40 DFEB Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Cl)cc2)[nH]n1 5625921 WVWOEEWRCZLQFA-VIZOYTHASA-N 318.793 2.801 30 40 DFEB Cc1cc(O)c(C(=O)/C=C/c2cnn(C(C)C)c2C)c(=O)o1 71785015 BJKYDMBEJCLYBQ-AATRIKPKSA-N 302.330 2.636 30 40 DFEB N#C[C@@H](NC(=O)c1ccc(Oc2ccccc2)o1)[C@@H]1CCOC1 95407181 JLORTKKCQFSUJN-TZMCWYRMSA-N 312.325 2.730 30 40 DFEB Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3)C2=O)c1 408526500 CMAYOCPDZZVYQT-HNNXBMFYSA-N 321.336 2.597 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)COc1ccccc1F 69769642 BLNCZTTXVHJJKJ-UHFFFAOYSA-N 313.332 2.542 30 40 DFEB CC[C@H](C#N)S(=O)(=O)NCc1csc(-c2ccccc2)n1 89941831 QVUJWRIWQUCOEF-CYBMUJFWSA-N 321.427 2.532 30 40 DFEB CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2cc(C#N)ccn2)C1 72203339 MQVVJSMJSKVTKF-AWEZNQCLSA-N 316.405 2.789 30 40 DFEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3cccc(C)n3)C2)C1 96223570 PMRPRJSQMBDGMP-ZWKOTPCHSA-N 302.418 2.716 30 40 DFEB C=CCNC(=O)[C@H](C)Nc1ccc(OC)c(Br)c1 71900714 HLRSFRGSRWYDKY-VIFPVBQESA-N 313.195 2.560 30 40 DFEB N#Cc1cccc(/C=C/C(=O)Nc2cnn(CC(F)F)c2)c1 72286864 VQHKFQIZPBIISA-SNAWJCMRSA-N 302.284 2.672 30 40 DFEB CCO/C=C1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21 18167772 CSFNFMQISMHFGR-LUAWRHEFSA-N 300.310 2.911 30 40 DFEB biogenic COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCC1CCC1 42099930 OBIMYUDERQXMJJ-LBPRGKRZSA-N 310.357 2.622 30 40 DFEB N#CCCN(c1ccc(C=O)cc1)S(=O)(=O)c1ccccc1 1625370 DBNGLTYHKBKBIV-UHFFFAOYSA-N 314.366 2.608 30 40 DFEB COc1ccccc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2nc(C)nn21 10339530 IVDBZRYUAOQELW-DYZYQPBXSA-N 324.384 2.863 30 40 DFEB N#C[C@H]1CCCC[C@H]1OC(=O)c1cccc(C2OCCO2)c1 95452846 KIDGPYLNTASOTB-HUUCEWRRSA-N 301.342 2.971 30 40 DFEB O=C(N[C@H]1CSC/C1=N\Nc1ccccc1)c1ccccc1 5772809 PHIIMDYTWRIWOQ-QOBDKFOYSA-N 311.410 3.000 30 40 DFEB COc1ccc(-c2c(C#N)c(N)nc(SCC#N)c2C#N)cc1 19889303 HNKZIVSHIUSJJD-UHFFFAOYSA-N 321.365 2.698 30 40 DFEB C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccccc1C 8128844 IPGONOGHARXCPI-LBPRGKRZSA-N 302.403 2.892 30 40 DFEB COc1ccc([C@H](CO)N(C)Cc2cc(C#N)ccc2F)cc1 71904383 JXUHKTCOQUIOKY-SFHVURJKSA-N 314.360 2.871 30 40 DFEB CCNC(=O)[C@@H]1CCCN([C@@H](C#N)c2c(F)cccc2Cl)C1 69970772 HNUYJBCZYNDKAD-RISCZKNCSA-N 323.799 2.892 30 40 DFEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccc3c(c2)nnn3C)c1 72292663 ZMZNVTFXCWCIJW-VQHVLOKHSA-N 320.352 2.823 30 40 DFEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/[C@H]1CC=CCC1 84241034 KPXNUCQHCVMMNH-YAFRSCOQSA-N 306.435 2.848 30 40 DFEB COc1ccc(/C=C\C(=O)C(C)(C)CN(C)CCN(C)C)cc1 31961506 UXGSZDZEFKHCQW-XFXZXTDPSA-N 318.461 2.797 30 40 DFEB N#C[C@H](NC(=O)[C@@H](O)c1ccccc1)c1ccc(Cl)cc1 73455126 RMJRKBXLNNTNGZ-GJZGRUSLSA-N 300.745 2.754 30 40 DFEB C=CCn1c([C@H](C)NC(=O)c2ccc(C)cc2)n[nH]c1=S 5968220 KIKHNCOFKRCASF-NSHDSACASA-N 302.403 2.926 30 40 DFEB CC(=O)N[C@H](CC(=O)OCc1ccccc1C#N)c1ccccc1 11343148 WJERYUMDTVSVOI-GOSISDBHSA-N 322.364 2.869 30 40 DFEB CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=C/N(C)C)c1 18102337 JHYUQAGPICBQOR-UFWORHAWSA-N 318.812 2.745 30 40 DFEB Cc1cnccc1OCC1CCN(c2cccc(C#N)n2)CC1 1889096830 HXPKMWRYSPGPMV-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB C[C@H](C#N)CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2 58174932 MIXMZYCRGZUOIF-SNVBAGLBSA-N 308.765 2.733 30 40 DFEB N#Cc1nnn(-c2cccc(F)c2)c1-c1ccc2c(c1)OCO2 62239765 CNKWEVCMHNABKA-UHFFFAOYSA-N 308.272 2.674 30 40 DFEB C[C@H]1c2ccsc2CCN1S(=O)(=O)c1ccc(C#N)cc1 12749984 JAQGMTYKHXNIGG-NSHDSACASA-N 318.423 2.928 30 40 DFEB CC/N=C(/NCc1cc(C)on1)N(C)Cc1ccc(OC)cc1 95397077 YPYJLJQJQNIKPK-UHFFFAOYSA-N 316.405 2.589 30 40 DFEB CC/N=C1\S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1CC 100637839 MBBTXMXYHNCPNY-VLUKHXRESA-N 319.430 2.663 30 40 DFEB Cn1c(=O)c(COc2cccc(C#N)c2)nc2cc(F)ccc21 97201063 LEVBBTHNMWNPEU-UHFFFAOYSA-N 309.300 2.523 30 40 DFEB Cc1nc(C/C(O)=N/S(=O)(=O)[C@H](C)CC(C)C)cs1 73826527 CRQACQOXSXNTAS-SECBINFHSA-N 304.437 2.715 30 40 DFEB Cc1cc(S(=O)(=O)/N=C(\O)c2sc(C)nc2C)c(C)o1 97035250 UMACWMMQMDMBLB-UHFFFAOYSA-N 314.388 2.663 30 40 DFEB O=C(NCC#CCN1CCc2ccccc2C1)c1ccsc1 75165038 YQPCGEKAWFVTTO-UHFFFAOYSA-N 310.422 2.540 30 40 DFEB C=C(C)COc1cccc(NC(=O)NCC2(C)OCCCO2)c1 192212091 NJOHNVTZZPDDIE-UHFFFAOYSA-N 320.389 2.916 30 40 DFEB Cc1csc([C@H](C#N)C(=O)c2ccc(-n3cncn3)c(C)c2)n1 76089962 HQAUENQLGGEKJA-CYBMUJFWSA-N 323.381 2.831 30 40 DFEB COc1ccc(C2=NO[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1 5028974 DLCZVWKDWUGSEV-QGZVFWFLSA-N 321.336 2.699 30 40 DFEB O=C1/C(=C/c2cccnc2)Oc2c1ccc(O)c2CN1CCCC1 13206935 XWRSIUBEAXBAHS-YVLHZVERSA-N 322.364 2.999 30 40 DFEB Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c(C#N)c1C 4143908 PWPPALRPZQVLHT-DNIRFERGSA-N 316.382 2.698 30 40 DFEB COCCOc1ccc(C#N)cc1NC(=O)c1ccsc1 97106974 YDJGIYJFRASZGY-UHFFFAOYSA-N 302.355 2.897 30 40 DFEB CC(C)[C@H]1CCCN1C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 96403600 AUJIUHADKHDBKZ-MRXNPFEDSA-N 323.400 2.587 30 40 DFEB C=CCN1C(=O)S/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O 409107468 VUZIPBOUIJRTCP-XYOKQWHBSA-N 321.354 2.632 30 40 DFEB CN(C)C(=O)CN(Cc1cc(C#N)ccc1F)c1ccccc1 96444399 BOYSSROUPZHTCD-UHFFFAOYSA-N 311.360 2.792 30 40 DFEB COc1ccc(/C=N/n2c(-c3cc(C)[nH]n3)n[nH]c2=S)cc1 5625924 UUWXAAWKRGMANU-OVCLIPMQSA-N 314.374 2.530 30 40 DFEB C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1nccc(C#N)n1 2086988544 JDSORHGIUMINRM-QAPCUYQASA-N 321.428 2.695 30 40 DFEB COC[C@@H](C)NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 78938113 LLFWBIXKMGZACB-MRVPVSSYSA-N 301.268 2.733 30 40 DFEB C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OC)=C1C 8323749 MFEKRYJKUZBGDA-AWEZNQCLSA-N 304.321 2.525 30 40 DFEB CN1C[C@](C)(O)[C@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 1408448 YILNCKODXJTICZ-HKBOAZHASA-N 321.420 2.597 30 40 DFEB CC(=O)N(CCc1ccccc1)CC(=O)Nc1ccccc1C#N 90421866 YCACLGCKAFLYPL-UHFFFAOYSA-N 321.380 2.588 30 40 DFEB Cc1ccc(NCc2cc(C#N)ccc2F)cc1-n1nnnc1C 95407776 DXQULFFVXNDQMK-UHFFFAOYSA-N 322.347 2.902 30 40 DFEB N#CCC1(COC(=O)c2nnn(-c3ccccc3)c2C2CC2)CC1 95405035 SWBSWUNRNWLXGX-UHFFFAOYSA-N 322.368 2.995 30 40 DFEB C=CCN/C(=N\[C@H]1CCOc2ccccc21)NCc1ccccn1 73807017 RTFPPJKZCMOPIZ-KRWDZBQOSA-N 322.412 2.827 30 40 DFEB C[C@H](NCc1ccnc(-n2ccnc2)c1)c1cccc(C#N)c1 95987837 KECACXHFWSZDCQ-AWEZNQCLSA-N 303.369 2.990 30 40 DFEB CCN1C[C@@H](C#N)C(=O)c2cc(F)c(C3CCN(C)CC3)cc21 67341196 RHSCWHNKZZRHGA-CYBMUJFWSA-N 315.392 2.797 30 40 DFEB Cn1cc(C(=O)/C=C/c2ccccc2OC[C@H]2CCCO2)cn1 83023771 NKDJDNPECXMVIX-ROJDOSBLSA-N 312.369 2.874 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)c1cccc(OC)c1OC(F)F 69350297 YBIOIUYFKDDFGW-JTQLQIEISA-N 312.316 2.918 30 40 DFEB N#Cc1ncn(Cc2ccc(OCc3ccc(F)cc3)cc2)n1 58172602 AQZUIKNDSUNELJ-UHFFFAOYSA-N 308.316 2.916 30 40 DFEB N#Cc1cccc(CNC2CCN(CCc3ccncc3)CC2)c1 78394242 WLKZTIVRBYIXLV-UHFFFAOYSA-N 320.440 2.750 30 40 DFEB Cc1nnc(N[C@@H](C)c2ccc(-n3cncn3)cc2)c(C#N)c1C 24054506 IEZGVFPVOQNXOU-ZDUSSCGKSA-N 319.372 2.719 30 40 DFEB Cc1ccc(-c2nc(/N=C/N(C)C)c(C#N)c(C#N)c2C#N)cc1 100924719 VNXHCFBYIHEAPR-SSDVNMTOSA-N 314.352 2.893 30 40 DFEB C=CCNC(=O)CSCc1ccccc1Br 58165008 ATMSVXMHLCSSLQ-UHFFFAOYSA-N 300.221 2.985 30 40 DFEB Cc1nnc(SCc2nnc(C(C)C)n2C)c(C#N)c1C 97237220 JUWQCLPUZIKSLC-UHFFFAOYSA-N 302.407 2.509 30 40 DFEB C[C@@H](Oc1ccccc1Br)C(=O)N[C@@H](C#N)C1CC1 95395712 FZDHLLCFXNBRSN-SKDRFNHKSA-N 323.190 2.635 30 40 DFEB C=CCN1C(=O)c2ccc(C(=O)N(C)c3ccccc3)cc2C1=O 14164937 XLGDKQOASWWVFE-UHFFFAOYSA-N 320.348 2.745 30 40 DFEB CN(Cc1ccccc1)C(=O)CCNCc1ccc(C#N)cc1 71792613 DGFMHBLULIAQHG-UHFFFAOYSA-N 307.397 2.697 30 40 DFEB O=S(=O)(/N=C(\O)c1cccc2ncccc12)c1ccsc1 95463448 WOEIUSIDLPMTLB-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB CC(C)NC(=O)C1CCN(c2ccc(Cl)cc2C#N)CC1 69569455 PMUMCPBPNZVSGQ-UHFFFAOYSA-N 305.809 2.953 30 40 DFEB N#CCCN(C[C@@H]1CCOC1)Cn1ccc(-c2cccs2)n1 71890225 UCEDTJXVWSFOMO-AWEZNQCLSA-N 316.430 2.821 30 40 DFEB C[C@H](OC(=O)c1ccccc1O)C(=O)Nc1sccc1C#N 9885017 HEXRDJBMAIFUQH-VIFPVBQESA-N 316.338 2.509 30 40 DFEB COc1ccccc1CN/N=C/c1ccc(OC)c([N+](=O)[O-])c1 20761954 BVYYSMTYLURCJT-LICLKQGHSA-N 315.329 2.736 30 40 DFEB N#Cc1ccc(C(=O)c2ccccc2CN2CCOCC2)cc1 43211424 NADLHSDWIZMPLS-UHFFFAOYSA-N 306.365 2.621 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@H]1C[C@H]1c1cccc(F)c1F 96442344 RNSJOMAZGRQFHH-UWVGGRQHSA-N 303.330 2.765 30 40 DFEB COc1cc(CN[C@](C)(CO)C2CCCCC2)ccc1C#N 281598928 FSQDYYXELZONST-GOSISDBHSA-N 302.418 2.988 30 40 DFEB CC[C@H]1CCCCCN1C(=O)c1cc(C#N)c(SC)[nH]c1=O 75503615 YGRDEIHZAXMYCN-LBPRGKRZSA-N 319.430 2.763 30 40 DFEB Cc1nccn1CC1CN(c2cc(C#N)c3ccccc3n2)C1 1889149027 BOJRCYFPYQYVOS-UHFFFAOYSA-N 303.369 2.748 30 40 DFEB COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC#N 61927087 IPFRZPYAANSJFD-NXHRZFHOSA-N 300.402 2.887 30 40 DFEB CC1(C)CC(=O)C/C(=N\NC(=S)NCc2ccccc2)C1 13684140 XHFWVPTYRBXEGJ-QGOAFFKASA-N 303.431 2.786 30 40 DFEB N#Cc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cc1 14135270 QGZNKFBTFDBHFD-UHFFFAOYSA-N 311.410 2.578 30 40 DFEB C[C@@]1(c2ccccc2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 8726910 JWAMHEIPWRCXSU-SFHVURJKSA-N 305.337 2.525 30 40 DFEB C/N=C1\S/C(=C\c2cc(OC)c(OC)cc2C)C(=O)N1C 408548931 NOZALBVAQLPTPB-ZPRJNFSGSA-N 306.387 2.544 30 40 DFEB C=CCN1C(=O)/C(=C\c2cc(C)c(O)c(C)c2)C(O)=NC1=S 38187019 JDDXWBZYUNXYNS-WQLSENKSSA-N 316.382 2.662 30 40 DFEB C=CCn1nc(-c2ccccc2Cl)cc(C(=O)OCC)c1=O 225964429 SSHASLGODRBFCY-UHFFFAOYSA-N 318.760 2.926 30 40 DFEB N#C[C@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 225665542 FHZRYRAFAURVRY-ARFHVFGLSA-N 301.342 2.905 30 40 DFEB COc1cc(C/N=C(/N)N(C)C2CC2)ccc1OC1CCCC1 195559317 CMPNRMYVLKHEER-UHFFFAOYSA-N 317.433 2.926 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccoc1C)C2 96056903 SOQHJAQSHHUIGW-SJLPKXTDSA-N 319.401 2.802 30 40 DFEB C=CCN(CC=C)C(=O)c1c(-c2cccnc2)noc1[C@H](C)O 253402161 NZRQKAJONIJSLZ-LBPRGKRZSA-N 313.357 2.604 30 40 DFEB biogenic,in-vitro COc1cc(/C=N\N=C\c2ccc(O)c(OC)c2)ccc1O 5022931 GGQDJSIYHIRXDW-BUOZRGFLSA-N 300.314 2.568 30 40 DFEB COc1ccc(C[C@@H](/C(N)=N/O)c2nc3ccccc3[nH]2)cc1 4217820 RBIASKMRMMONJK-ZDUSSCGKSA-N 310.357 2.644 30 40 DFEB CCOC(=O)[C@H]1S/C(=N\c2ccc(OC)c(OC)c2)N=C1C 17196492 HPVMYCFHJLKQJK-PERWBAPNSA-N 322.386 2.831 30 40 DFEB C=CCn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 5798380 KPTBATDMQYFYKS-UHFFFAOYSA-N 308.794 2.848 30 40 DFEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@H](C)C1CC1 40468575 HYFKLBRMPZCKCE-ZYHUDNBSSA-N 310.357 2.620 30 40 DFEB CC(C)c1nc(OCC(=O)N2CCCC2)c(C#N)c2c1CCC2 12325078 WHIPFMIENSKCSE-UHFFFAOYSA-N 313.401 2.567 30 40 DFEB Cc1cc(C)n(-c2cc(N/N=C/c3cccc(F)c3)ncn2)n1 4713146 ZDIUDPKHANGAOE-AWQFTUOYSA-N 310.336 2.864 30 40 DFEB O=C(CO/N=C/c1ccc(OC(F)F)cc1)NCc1ccco1 3328870 QVAYLLYGEYZSGM-UFWORHAWSA-N 324.283 2.548 30 40 DFEB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC#N 3520338 KDEQMRAJKDKPKU-UHFFFAOYSA-N 303.749 2.882 30 40 DFEB COc1cccc(-c2nc(C/C(O)=N/c3ncn[nH]3)cs2)c1 13734706 ZQHDOTQRXHOPFT-UHFFFAOYSA-N 315.358 2.768 30 40 DFEB C=CCN1C(=O)/C(=C\c2sccc2C)C(C(=O)OC)=C1C 16363137 WGJFVWITNYXELM-XFXZXTDPSA-N 303.383 2.915 30 40 DFEB C=C1ON(C)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 17175828 XZVLHDTTZUNIOF-IRXDYDNUSA-N 315.394 2.961 30 40 DFEB N#CCCN(CCC#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1F 71903826 ZPIASDUTGNWLMA-KBPBESRZSA-N 303.312 2.724 30 40 DFEB C=CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409346326 KFYOYTWDWHKUHG-UHFFFAOYSA-N 321.336 2.549 30 40 DFEB COC(=O)c1ccc2c(c1)NC(=O)/C(=C\C(=O)c1ccccc1)N2 77024242 RYBOOTYDIGUFIX-XNTDXEJSSA-N 322.320 2.604 30 40 DFEB CCCc1noc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 41121840 CVDJFJFIIDWCSY-UHFFFAOYSA-N 324.384 2.914 30 40 DFEB N/C(=N/Cc1nccn1Cc1ccccc1)N1CCCCCC1 195539999 WBOSVXCOOGSCQW-UHFFFAOYSA-N 311.433 2.622 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1ccccn1)C2 96039611 TZHTYEZWJSVTKP-ZWKOTPCHSA-N 302.418 2.655 30 40 DFEB C/C=C(C)\C(O)=N\S(=O)(=O)c1ccc(F)c2ncccc12 95445030 VRDDBCGRKYLGLD-OQFOIZHKSA-N 308.334 2.985 30 40 DFEB C[C@H]1COCCN1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C 26451099 CGMOJGKZFWRUEN-BGARDKSCSA-N 314.429 2.588 30 40 DFEB C[C@@H](/N=C(/NCCN(C)C1CC1)NC1CC1)c1cccs1 75583401 JRGAQXQKPUPXNK-GFCCVEGCSA-N 306.479 2.601 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(/S)NC2CCCCC2)cc1 13683124 ZXRDXVAFRQBJQE-UHFFFAOYSA-N 312.460 2.892 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1 12412986 GLCXXXSRMOJDKZ-CYVLTUHYSA-N 322.324 2.575 30 40 DFEB COC(=O)COc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 58229835 VDIRPEPFRCEDDF-BJMVGYQFSA-N 312.321 2.840 30 40 DFEB C[C@H](OCC1CC1)/C(O)=N/S(=O)(=O)/C=C/c1ccccc1 58326038 PVGVAUGOXMGBOO-VMPCVLLUSA-N 309.387 2.759 30 40 DFEB CCOc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 104555010 MCCWQIWWQJBWNO-RKBSQXCFSA-N 324.380 2.616 30 40 DFEB C[C@H](CNC(=O)NCc1cccc(C#N)c1)c1nccs1 97109865 NRESQQKCPHYUPP-LLVKDONJSA-N 300.387 2.618 30 40 DFEB C=CCNC(=O)c1ccc(S(=O)(=O)CC)c(Cl)c1Cl 4084600 NMDRJAIJCDCSQA-UHFFFAOYSA-N 322.213 2.703 30 40 DFEB Cc1nnc(N/N=C/c2cccc(Oc3ccccc3)c2)n1N 4370400 LUGQOALUQAEHLK-WOJGMQOQSA-N 308.345 2.539 30 40 DFEB C[C@]1(C(=O)Nc2ccc(C#N)cc2)Cc2ccccc2C(=O)O1 4539893 QONLAXZBUYZESG-GOSISDBHSA-N 306.321 2.669 30 40 DFEB Cn1cc(C2CCN(CCOc3ccc(C#N)cc3)CC2)cn1 97203500 FPVKCVOFNCIQBL-UHFFFAOYSA-N 310.401 2.550 30 40 DFEB C[C@H]1CN(C2CCN(c3cc(Cl)ccc3C#N)CC2)CCO1 91453820 RHQHJATXFLBTTO-ZDUSSCGKSA-N 319.836 2.901 30 40 DFEB CCC[C@@H](C#N)NC(=O)c1cccc(Cn2nc(C)cc2C)c1 69517262 CQCQORXNCNUYMJ-KRWDZBQOSA-N 310.401 2.970 30 40 DFEB Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N 89520863 NPACNFCQLSYYNA-UHFFFAOYSA-N 301.400 2.879 30 40 DFEB CN(CC#CCNC(=O)Cc1ccc(F)cc1)Cc1ccccc1 75165137 WKDZRUMNDUVHSH-UHFFFAOYSA-N 324.399 2.620 30 40 DFEB C=CCOC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2ccsc2)O1 96205793 HMUZVMGMPXXYQY-ILXRZTDVSA-N 307.415 2.713 30 40 DFEB COC(=O)[C@](C)(CN[C@H]1CCC[C@@H](C#N)C1)c1ccccc1 249037062 SXJPNFLYRQIQCA-UWWQBHOKSA-N 300.402 2.789 30 40 DFEB C#C[C@@](C)(CC)NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 4770933 JTKLKCJLOPRQRL-HOCLYGCPSA-N 304.777 2.751 30 40 DFEB Cc1ccc(Cl)cc1NC(=O)CO/N=C(/N)c1cccs1 50512688 MYGVGHXBEOHDKH-UHFFFAOYSA-N 323.805 2.986 30 40 DFEB Cc1ccoc1C(=O)N1CCCN(c2ccccc2C#N)CC1 46850208 XSVRFICJEHYOBD-UHFFFAOYSA-N 309.369 2.812 30 40 DFEB COc1ccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1 3518761 QVDDRTHHPNSPAY-UHFFFAOYSA-N 321.380 2.529 30 40 DFEB CCC(=O)N1CC[C@@H](Nc2ccc(Br)cc2C#N)C1 96008524 ARVYSNADSOKNNI-GFCCVEGCSA-N 322.206 2.744 30 40 DFEB CC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2[C@@H]1c1ccccc1 5345320 OZITVXPIULLQGC-OAHLLOKOSA-N 320.352 2.820 30 40 DFEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 5527412 KBAMNVVNTWJFIF-MHWRWJLKSA-N 324.789 2.661 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)NC[C@@H](c1cccs1)N1CCCC1 69347960 LUBCBXJALONHRA-KBPBESRZSA-N 320.462 2.686 30 40 DFEB C[C@H]1C[C@@H](c2ccccc2)[C@@H](C)N1S(=O)(=O)CCCC#N 195530987 NBZKVDXTUBEMOD-SQWLQELKSA-N 306.431 2.886 30 40 DFEB Cc1ccc(S(=O)(=O)N(C)c2ccc(CC#N)cc2)cc1 224687934 YOJBCIZMRDTNFY-UHFFFAOYSA-N 300.383 2.886 30 40 DFEB COc1ccccc1N[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 81081969 IKVNKBZNGYPSDL-MRXNPFEDSA-N 307.353 2.784 30 40 DFEB N#CCCCS(=O)(=O)N1CC[C@@H](CSc2ccccc2)C1 96428675 LXOAJHQQVCDGDS-CQSZACIVSA-N 324.471 2.734 30 40 DFEB Cc1cc(CN2CCN(c3ccc(C#N)c(Cl)c3)CC2)on1 70037660 FBCGQYQZQZVPAH-UHFFFAOYSA-N 316.792 2.830 30 40 DFEB C#C[C@H]1C[C@H]2[C@@H]3C[C@H](O)c4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 1569992323 PDRCXMZBEPJQME-ANVNQCAVSA-N 312.409 2.959 30 40 DFEB COc1cc(/C=N\O)ccc1OS(=O)(=O)c1ccc(C)cc1 12729766 DSURLSDBSHMHDJ-YBEGLDIGSA-N 321.354 2.579 30 40 DFEB N/N=C(\C(=O)c1ccc(Br)cc1)c1ccccc1 16450726 OUXVTTCORCALGE-LGMDPLHJSA-N 303.159 2.995 30 40 DFEB CC#CCSc1nc2ccsc2c(=O)n1C[C@@H]1CCCO1 1775968733 TVRRQHHESGUGCU-NSHDSACASA-N 320.439 2.752 30 40 DFEB COc1ccc(-c2c(C#N)c(N)nc(N3CCCC3)c2C#N)cc1 20249675 DOVSVBIKXZOKQJ-UHFFFAOYSA-N 319.368 2.683 30 40 DFEB C#CCNC(=O)c1ccc(N[C@@H](C)c2ccccn2)c([N+](=O)[O-])c1 52978422 QNKNDIVZKNRDBR-LBPRGKRZSA-N 324.340 2.526 30 40 DFEB Cc1cc([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)n[nH]1 84110169 FFJLEFGKXNRJRT-CQSZACIVSA-N 300.406 2.898 30 40 DFEB CCc1ccc2oc(C(=O)ON3C(=O)CCC3=O)c(C)c2c1 103591814 HSDULHBBYCQUKW-UHFFFAOYSA-N 301.298 2.524 30 40 DFEB Cc1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)n1 11708228 VWONSOPWCVAUEY-ZETCQYMHSA-N 321.793 2.758 30 40 DFEB Cn1cc([C@](C)(O)CNc2ccc(C(F)(F)F)c(C#N)c2)cn1 97144941 PHIYGDCHQYWKRS-CQSZACIVSA-N 324.306 2.630 30 40 DFEB Cc1ccc(-n2c(N)c(C#N)c3c(c2=O)CO[C@H](C(C)C)C3)cc1 6760335 YCUXHZJQNBDBRT-KRWDZBQOSA-N 323.396 2.697 30 40 DFEB C#CCN(Cc1cccc(C)n1)C(=O)c1ccc(F)c(OC)c1 95966917 YHSFXYYCKUJLIL-UHFFFAOYSA-N 312.344 2.813 30 40 DFEB C=CCn1nc(C)c(CCC(=O)NCCc2ccccc2)c1C 72242990 UIYPTHSAWIBSCN-UHFFFAOYSA-N 311.429 2.977 30 40 DFEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)Nc1ccc(F)cc1 225860253 AZSAFKPZOZDMKJ-UHFFFAOYSA-N 314.364 2.918 30 40 DFEB CCCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1OC 225860901 WKYGAJKKNPGCJI-UHFFFAOYSA-N 312.373 2.542 30 40 DFEB C=C1[C@H]2CC3=C(C)C(=O)O[C@@]3(OC)C[C@@]2(C)CC[C@H]1OC(C)=O 253393591 PAZOLAPVCOLMKJ-UWIFEVILSA-N 320.385 2.900 30 40 DFEB biogenic,in-vitro N/C(=N\N=C\c1ccccc1Br)c1ccccn1 6567747 INAFSABRTRBJQC-RQZCQDPDSA-N 303.163 2.584 30 40 DFEB CC(C)(C)C(=O)Nc1cnn(CCOc2cccc(C#N)c2)c1 97082543 WVNBDWACOLBOHA-UHFFFAOYSA-N 312.373 2.818 30 40 DFEB CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C#N)cc1 7217521 RQFUMIXPSQZDDU-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB COc1c(C)cnc(CN(C)C(=O)c2ccc(C#N)cc2)c1C 58958706 JOVZBQFRIKDXHS-UHFFFAOYSA-N 309.369 2.851 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)/C=C(\C)c1ccccc1C(F)(F)F 102708185 JLGWTRTUZWDXDM-MXMFLMJRSA-N 310.275 2.564 30 40 DFEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(C(F)(F)F)c2)C(=O)O1 3543703 KVAASMIHSKWFIU-GJBLVYBDSA-N 324.254 2.934 30 40 DFEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1C 48621090 FKXQUJCJTFRULU-MRVPVSSYSA-N 300.336 2.595 30 40 DFEB CCN(C[C@H]1CCCO1)C(=O)Nc1cc(C#N)ccc1OC 69879299 UJGBZGACEOZPEZ-CYBMUJFWSA-N 303.362 2.600 30 40 DFEB CC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@H](C)c1cccc(C#N)c1 95974071 KVOVGIVLFSNDKC-CZUORRHYSA-N 317.433 2.962 30 40 DFEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1O 409093987 CEAYONRXUDFNGN-FRKPEAEDSA-N 322.708 2.803 30 40 DFEB CC(C)N(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)C(C)C 3301143 KYASOQDTZLBSHN-CXUHLZMHSA-N 307.350 2.591 30 40 DFEB COc1ccc(-c2c(C(C)C)nn3c(=N)c(C#N)c[nH]c23)cc1 102745031 JRNSHDKIERGHKO-UHFFFAOYSA-N 307.357 2.813 30 40 DFEB CC[C@H](C#N)Oc1cccc(CNc2ncccc2C(=O)NC)c1 78260215 VZUHGMCFYZZJQM-CQSZACIVSA-N 324.384 2.734 30 40 DFEB CC(=O)c1cccc(S(=O)(=O)Nc2ccc(C#N)cc2)c1 7056092 HPOJAVMHFLNRGF-UHFFFAOYSA-N 300.339 2.562 30 40 DFEB N#Cc1cc(Br)ccc1N[C@@H]1CCC[C@H](C(N)=O)C1 96008475 VMXPHTYEEYWNPM-JOYOIKCWSA-N 322.206 2.777 30 40 DFEB Cc1ccc(C(=O)NCC(=O)OCc2cccc(C#N)c2)cc1C 6109822 CFHNWOOAZSHXJL-UHFFFAOYSA-N 322.364 2.648 30 40 DFEB CN1CCN(c2oc(/C=C/c3cccs3)nc2C#N)CC1 8375947 XJCDWTUYDHVWCS-SNAWJCMRSA-N 300.387 2.530 30 40 DFEB COc1ccc([C@H](CO)N(C)Cc2ccc(C#N)cc2F)cc1 71904369 NTYGZWYLTCOCJX-SFHVURJKSA-N 314.360 2.871 30 40 DFEB CC[C@H](c1ccncc1)N(C)C(=O)C(=O)Nc1cccc(C#N)c1 97002488 WLOUHWVNBUPEIW-MRXNPFEDSA-N 322.368 2.501 30 40 DFEB N#Cc1ccc(F)cc1CNc1ccccc1CN1CCNC1=O 95939251 QJPQWDLHJJSGKT-UHFFFAOYSA-N 324.359 2.835 30 40 DFEB COc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637381 YYSIFJDKBGHSEN-CJNGLKHVSA-N 318.336 2.726 30 40 DFEB Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@H]3[C@@H]3C[C@@H]3C2)cc1 45071022 RPAKCUJELCKKTQ-YXAMBPQSSA-N 304.415 2.695 30 40 DFEB CCc1noc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122311 MXRLXTADFYWCJK-AWEZNQCLSA-N 310.357 2.523 30 40 DFEB C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccccn1 40527978 CGOSXHOSTZZYBG-SNVBAGLBSA-N 321.789 2.646 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 2291801 CVRLXNUIZCVEBS-VKJFTORMSA-N 312.474 2.857 30 40 DFEB CC(C)N1CCC(N(C)c2ccc(C#N)cc2[N+](=O)[O-])CC1 24208466 CAQNVYDAWYABGY-UHFFFAOYSA-N 302.378 2.775 30 40 DFEB C=CCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1 4390451 FSBDEKJPXKGCJS-UHFFFAOYSA-N 302.443 2.950 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCCOc1ccccc1 12918561 RHSJDIQDRFYDNA-OAHLLOKOSA-N 324.380 2.911 30 40 DFEB O=C(O)c1ccccc1C/C(O)=N/c1nc(-c2ccco2)n[nH]1 71288444 OZMWQERGLWCERU-UHFFFAOYSA-N 312.285 2.594 30 40 DFEB N#Cc1ccccc1Nc1nnc(Cc2ccccc2)c(O)n1 4225030 BFSKWVXODRRADC-UHFFFAOYSA-N 303.325 2.783 30 40 DFEB Oc1ccc(C2=NN/C(=N\c3ccccc3F)SC2)c(O)c1 5862640 NZIRMHMYAPIOPK-UHFFFAOYSA-N 317.345 2.965 30 40 DFEB CN(CCn1c(=O)oc2ccccc21)Cc1ccc(C#N)cc1 69433243 HTEBLDMVZJDMMW-UHFFFAOYSA-N 307.353 2.598 30 40 DFEB C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@H](C)Oc1ccccc1F 97011630 DBRQWXWFGWWWHR-QWRGUYRKSA-N 301.321 2.611 30 40 DFEB N#Cc1ccc(N2CCC[C@H](CN3CCOCC3)C2)cc1Cl 96429487 LMCMEILYWRFVLK-CQSZACIVSA-N 319.836 2.760 30 40 DFEB COc1cc2nc(-c3ccc(C#N)cc3)nc(N)c2cc1OC 97674403 LARHHCJMIPSPQZ-UHFFFAOYSA-N 306.325 2.768 30 40 DFEB COc1ccccc1NC(=S)N/N=C(/C)c1ccccn1 5741779 PHYCOZLZEUMCBU-WQRHYEAKSA-N 300.387 2.801 30 40 DFEB N#Cc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1 6049454 FUBMVPUWPPTJIQ-UHFFFAOYSA-N 318.336 2.680 30 40 DFEB CCOc1cc(/C=N/Nc2oc(CC)nc2C#N)ccc1O 15227232 SMQIDUACGCLUFE-RQZCQDPDSA-N 300.318 2.659 30 40 DFEB N#Cc1ccc(NCc2cccnc2OCC(F)(F)F)nc1 40511166 UQEUNTRXFGDCKQ-UHFFFAOYSA-N 308.263 2.901 30 40 DFEB CCOc1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1 3071436 QSKOMQNTMSHVNO-UHFFFAOYSA-N 302.355 2.758 30 40 DFEB CNC(=S)N/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C 6332433 XXBBAMYCYKNQAV-VCHYOVAHSA-N 300.431 2.830 30 40 DFEB N#Cc1ccccc1S(=O)(=O)Nc1ccccc1OC(F)F 16149159 GUWIXGBQBHVOCL-UHFFFAOYSA-N 324.308 2.960 30 40 DFEB Cn1cc(C[C@@H]2CCN(CCCOc3cccc(C#N)c3)C2)cn1 89755586 TVPZQLJDNSXRGU-KRWDZBQOSA-N 324.428 2.625 30 40 DFEB N#Cc1cccc(C(=O)OCc2nnc(C3CC3)n2C2CC2)c1 195558374 PESJPWKZGVQDKV-UHFFFAOYSA-N 308.341 2.719 30 40 DFEB N#Cc1ccc(N2CC[C@]3(CCCN(c4ccccn4)C3)C2)nc1 96216786 PAFULEGXLODQMP-IBGZPJMESA-N 319.412 2.845 30 40 DFEB C=CCNC(=S)Nc1nc(C)cc(N2CCCC[C@H]2C)n1 260715039 LPTJPSQCJZVWNX-GFCCVEGCSA-N 305.451 2.636 30 40 DFEB COc1ccc(/C=N/S(=O)(=O)CCc2ccccc2)cc1 66226 RUCNHDOUKQPLSQ-GHRIWEEISA-N 303.383 2.687 30 40 DFEB COc1cc(Br)c(Br)c(/C=N/O)c1O 20158688 CSEDQLPBEFLXDE-QDEBKDIKSA-N 324.956 2.734 30 40 DFEB N#C[C@@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1cnn(-c2ccccc2)c1 101901464 HAZSHLLUVWTMQD-DFEHZGFQSA-N 318.380 2.765 30 40 DFEB C=CCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 4502199 PWHVCQOBNKHYMQ-UHFFFAOYSA-N 311.337 2.910 30 40 DFEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1 24574443 DLNLRGLZFYNQFG-UHFFFAOYSA-N 323.371 2.655 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2/CCc3ccccc32)cc1 4963265 YOWVLOMBIBKGFG-MSUUIHNZSA-N 300.383 2.624 30 40 DFEB O=C(NCC#Cc1ccccc1)N1CCC[C@@H]1c1ccncc1 45430871 KTGCVGWAWGJORN-GOSISDBHSA-N 305.381 2.980 30 40 DFEB N#Cc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1 12867535 HDPCIHIXBMDCQB-UHFFFAOYSA-N 305.337 2.937 30 40 DFEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc2c(c1)CC(=O)N2 47155749 SMMQZJXCZMEVIG-LLVKDONJSA-N 320.352 2.936 30 40 DFEB N#Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)s2)c1 28221433 DATPERXGPPVNOP-UHFFFAOYSA-N 307.338 2.724 30 40 DFEB CC(C)[C@H](C#N)OC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1 72310642 ZUBLONWHBVKDDQ-CQDKDKBSSA-N 300.358 2.986 30 40 DFEB COc1cc(/C=N/N=C/c2ccccc2O)cc(OC)c1OC 4109599 UQCABLGCJJURHP-XOBNHNQQSA-N 314.341 2.871 30 40 DFEB C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NC1(C#N)CCCCC1 7168579 MZMDDMAXHCBERG-GFCCVEGCSA-N 317.345 2.705 30 40 DFEB Cc1ccccc1N1C[C@H](C(=O)Nc2ccccc2C#N)CC1=O 8217033 NJDJRFXPLVSNCQ-OAHLLOKOSA-N 319.364 2.858 30 40 DFEB O=S(=O)(C[C@@H]1CCCCO1)/N=C(\O)CC1CCCCC1 71892477 KPZSYQJWEBUPFQ-ZDUSSCGKSA-N 303.424 2.812 30 40 DFEB CN1C[C@H](Nc2c(C#N)cnc3ccc(Cl)cc23)CCC1=O 78295049 KJJKFOVXCFWMPV-GFCCVEGCSA-N 314.776 2.793 30 40 DFEB Cc1ccc(NC(=O)CO/N=C(\N)c2cccs2)c(C)c1 50512826 HASTUQJNUXDALQ-UHFFFAOYSA-N 303.387 2.641 30 40 DFEB C=CCNC(=S)OCC[C@H]1CCC[C@H](c2cccnc2)N1 5638998 QARRGBHCRYFBSK-HUUCEWRRSA-N 305.447 2.732 30 40 DFEB Cc1ccc(C#N)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1 160763380 JOIMXGUHCLAAAQ-CQSZACIVSA-N 316.405 2.755 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C2\Nc3ccccc3[C@H](C)N2)cc1 6276020 WLGODSZQJBTBIM-LBPRGKRZSA-N 315.398 2.816 30 40 DFEB NC(=O)[C@@]1(c2ccccn2)O[C@@H]1c1ccc(C(F)(F)F)cc1 162535 JJCOKAXGWVWSDZ-OCCSQVGLSA-N 308.259 2.553 30 40 DFEB COc1ccc2o/c(=N\c3cccc(C#N)c3)c(C(N)=O)cc2c1 191889 MLAGQSPHVSGIQN-UZYVYHOESA-N 319.320 2.644 30 40 DFEB C#CCN(CC(F)(F)F)C(=O)c1cccc(F)c1OCC 74720101 RECRMOYIPYQYOA-UHFFFAOYSA-N 303.255 2.862 30 40 DFEB C=CCOc1ccc(CN(C)Cc2ccc(C(N)=O)cc2)cc1 27350907 GDFVJRDKWKRJHB-UHFFFAOYSA-N 310.397 2.982 30 40 DFEB C=C(Cl)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 22988049 KSSGYBGDOUGDDZ-LLVKDONJSA-N 317.172 2.735 30 40 DFEB C[C@H](NC(=O)NCc1cccc(N(C)C)n1)c1ccc(C#N)cc1 95437525 MFDMUKHJYCTVJP-ZDUSSCGKSA-N 323.400 2.580 30 40 DFEB N#Cc1cnc(SCc2cc(-c3cccs3)on2)nc1N 8393473 KDVRCEJHJCXPAE-UHFFFAOYSA-N 315.383 2.939 30 40 DFEB C[C@H](C#N)CN(C)Cc1cc2c(cc1Br)OCO2 71824945 SBSSKKZHXAOFSL-SECBINFHSA-N 311.179 2.769 30 40 DFEB CCN(CC)C1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 96503193 IENZQPJKJWTXJT-UHFFFAOYSA-N 302.378 2.777 30 40 DFEB C#CCN(Cc1ccco1)C(=O)C[C@@H]1OCCc2ccccc21 71908512 PATJSDPBTDNURA-SFHVURJKSA-N 309.365 2.946 30 40 DFEB C[C@H]1CCC[C@@](C#N)(NS(=O)(=O)c2ccc(CC#N)cc2)C1 97098412 CGFOJYQWMDUZOR-XJKSGUPXSA-N 317.414 2.503 30 40 DFEB N#CC1(NC(=O)CN2CCCc3cc(F)cc(F)c32)CCCC1 36754128 NEVQUNGPYHQEHX-UHFFFAOYSA-N 319.355 2.670 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 70033562 MHAUSLZDJLRROD-UTLUCORTSA-N 311.168 2.552 30 40 DFEB C=CCN1C[C@@H](C(=O)OC)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21 49582166 IACRGBGBDYCBKO-JLJPHGGASA-N 310.397 2.857 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ccc2c(c1)OCO2 663235273 FSQQMIMBWRQDSY-OKILXGFUSA-N 300.358 2.808 30 40 DFEB CCc1nn(Cc2ccc(C)c(OC)c2)c(=O)c(C#N)c1CC 585141478 WOCVZDVQQIIJAW-UHFFFAOYSA-N 311.385 2.605 30 40 DFEB COC(=O)c1ccoc1CO/N=C/c1ccc(OC)c(OC)c1 32899404 AAZJNXRBSWQTBA-RQZCQDPDSA-N 319.313 2.634 30 40 DFEB N#Cc1cn(C(=O)c2ccc3c(c2)OCCO3)c2ccccc12 226361997 BYHOUNXUYAXEQW-UHFFFAOYSA-N 304.305 2.973 30 40 DFEB C=CCN1CCO[C@@H]2CCN(C(=O)CC3=CCCCC3)CC[C@@H]21 2055745551 JDTDWNFLPBHTGI-ZWKOTPCHSA-N 318.461 2.755 30 40 DFEB Cc1nnc(N2CCC(CN(C)C(C)C)CC2)c(C#N)c1C 52488286 ZQYGQSRGCYMZRF-UHFFFAOYSA-N 301.438 2.522 30 40 DFEB C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccccc2C)C1=O 4488316 RJJPZQNGBDMNPI-LBPRGKRZSA-N 304.371 2.574 30 40 DFEB CC(=O)c1ccc(Oc2ccc(/C(C)=N\NC(=N)N)cc2)cc1 4974448 HXKKCKBFTCMVKP-JAIQZWGSSA-N 310.357 2.889 30 40 DFEB CCNC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 5293482 ZRRLIFLGURZPGQ-VCHYOVAHSA-N 313.313 2.801 30 40 DFEB COc1ccc(/C=C\C(=O)c2ccccc(=O)c2O)c(OC)c1 5518697 KFCZYJBMCZEMTG-NTMALXAHSA-N 312.321 2.666 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@H]4OC(=O)[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O 6482778 DTEPGDXMBNRPHO-QFCCYGTOSA-N 314.381 2.603 30 40 DFEB CCCCn1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O 13013638 VWEGHMBCOBQAGY-UHFFFAOYSA-N 314.316 2.596 30 40 DFEB in-vitro C=CCS[C@@]1(Br)NC(C)(C)C[C@]2(C)OCCN21 19333457 JZPKUOUBECZBQU-RYUDHWBXSA-N 321.284 2.732 30 40 DFEB CCOc1cccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)c1 58281009 TZCJDOBVESDXMS-OAHLLOKOSA-N 324.384 2.893 30 40 DFEB N#CC1(NC(=O)CN(C2CC2)C2Cc3ccccc3C2)CCCC1 65501339 GEDPTDPZHWMSSV-UHFFFAOYSA-N 323.440 2.571 30 40 DFEB Cc1cc(C)nc([C@H](C#N)C(=O)CO[C@H]2CCCC[C@@H]2C)n1 73088339 OGWPRBNQEQNGQF-PEYYIBSZSA-N 301.390 2.865 30 40 DFEB N#Cc1cnc(Sc2nnc(CN3CCCC3)o2)c(Cl)c1 95397318 FMKHATDIMMWYBR-UHFFFAOYSA-N 321.793 2.737 30 40 DFEB C#CCOc1cc(F)ccc1NC(=O)N1CC[C@@H](COCC)C1 96448452 GJLWIFDKPRRUSF-CYBMUJFWSA-N 320.364 2.728 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc(C)cc1 96532129 ARUVASMDLPIMAP-UHFFFAOYSA-N 306.412 2.971 30 40 DFEB Cc1ccc(S(=O)(=O)C[C@@H](C)Nc2cccc(C#N)n2)cc1 131093793 WUKWPVKEMWHCHL-CYBMUJFWSA-N 315.398 2.536 30 40 DFEB C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N(C)C 226279291 GSFHXGXIXSVEOV-UHFFFAOYSA-N 316.279 2.596 30 40 DFEB N#Cc1ccc(Cl)cc1NC(=O)CSc1cccc[n+]1[O-] 3222831 WFFIIYCNCPKSPS-UHFFFAOYSA-N 319.773 2.576 30 40 DFEB N#Cc1cn(CC(=O)NCc2ccc(F)cc2)c2ccccc12 51319089 CPSOBSZODWDOTF-UHFFFAOYSA-N 307.328 2.968 30 40 DFEB N#Cc1cccc(CNCc2cccc(N3CCOC3=O)c2)c1 66974140 DRSIAOMWKCVESV-UHFFFAOYSA-N 307.353 2.805 30 40 DFEB CCCCc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2 13511502 AQKMTMYPUMFUDC-UHFFFAOYSA-N 303.406 2.551 30 40 DFEB COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)c(OC)c1 5320599 BCGOMMFPGJHMQY-LICLKQGHSA-N 300.314 2.848 30 40 DFEB N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCCO2 7982217 SLXSPEZDGJZVJE-UHFFFAOYSA-N 324.336 2.737 30 40 DFEB C/C(=N\OCc1ccccc1)c1ccc(NS(C)(=O)=O)cc1 98055611 VCCWRWGRBANLIG-GHRIWEEISA-N 318.398 2.999 30 40 DFEB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccccc1C#N 72265049 ARDKZFJMWWMNKV-UHFFFAOYSA-N 304.346 2.664 30 40 DFEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCC 222905743 DZYFCPPJLXASQL-CYBMUJFWSA-N 306.381 2.645 30 40 DFEB C[C@@H](c1cccnc1)N(C)C(=O)NCCOc1ccc(C#N)cc1 76088662 QBTIRRIMTQTNPJ-AWEZNQCLSA-N 324.384 2.735 30 40 DFEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)nn1C 9001763 DLBZAZUUKKHEEU-UHFFFAOYSA-N 300.387 2.793 30 40 DFEB Cc1csc(C2=C(N)N([C@H](C)CCc3ccco3)CC2=O)n1 13692356 MXSOASRBMDSFSR-LLVKDONJSA-N 317.414 2.578 30 40 DFEB Cc1ncsc1C(=O)NCCSCc1ccccc1C#N 40529119 HBSBUQHMRFJSAT-UHFFFAOYSA-N 317.439 2.986 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1NC[C@H](O)c1ccccc1F 40511195 DZCHKYYZKWXJDX-HNNXBMFYSA-N 301.277 2.751 30 40 DFEB Cn1cc(C2=NN/C(=N\c3ccc(Cl)cc3)SC2)cn1 78869914 FKAPANYZLOLWCR-UHFFFAOYSA-N 305.794 2.802 30 40 DFEB N#Cc1cccnc1N1CCC(NC(=O)C2CCCCC2)CC1 58282753 HEAQLQRWOFHBFW-UHFFFAOYSA-N 312.417 2.619 30 40 DFEB C[C@H](C#N)Sc1nnc(CN2CCCC2)n1-c1ccccc1 36821616 MKVPVLWDSHIGGK-CYBMUJFWSA-N 313.430 2.867 30 40 DFEB N#C[C@]1(NC(=O)c2ccc(OCC3CC3)cc2)CCSC1 69417098 APAQGJMCNOJUCL-MRXNPFEDSA-N 302.399 2.604 30 40 DFEB C#CCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1 3847037 PSIIXGXNBBMGTD-UHFFFAOYSA-N 320.395 2.523 30 40 DFEB biogenic C[C@H](Cc1cccs1)/C(O)=N/S(=O)(=O)N1CCCCC1 76877669 HKXBUZCMSNPMHH-LLVKDONJSA-N 316.448 2.614 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCCN3CCCC[C@@H]23)c1 17610771 LEVXMDULTLHBDO-QHQMAFQBSA-N 317.389 2.984 30 40 DFEB C/C(=N/NC(=S)N1CC2CCC(CC2)C1)c1ccccn1 5493096 MMEBJLATRATDOX-PDGQHHTCSA-N 302.447 2.802 30 40 DFEB Cc1ccsc1CN(C)S(=O)(=O)c1ccccc1C#N 8512983 ARRGLZZEKLIURX-UHFFFAOYSA-N 306.412 2.749 30 40 DFEB CC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2c1ccccc1 102687502 NCFDOXWUWRWZFU-DEICHXMPSA-N 320.352 2.846 30 40 DFEB N#CCN(CC(=O)NCCCc1ccccc1)Cc1ccccc1 54393311 PDILFERBJGTDRN-UHFFFAOYSA-N 321.424 2.761 30 40 DFEB Cc1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c(C)c1 25607275 DZGPAKHNFXNRRT-UHFFFAOYSA-N 302.341 2.834 30 40 DFEB CC1=CC(=O)/C(=C\NC(=S)Nc2cccc(C)c2C)C(=O)O1 104305408 GLPIBXOFGYZMGC-XYOKQWHBSA-N 316.382 2.503 30 40 DFEB CCCCCCCCNC(=O)c1ccc(-n2cnnn2)cc1 60044963 FBNSRWORFDRTCN-UHFFFAOYSA-N 301.394 2.753 30 40 DFEB O=c1c(Cl)c(N/N=C/c2ccco2)cnn1-c1ccccc1 4093796 QCTCCGUUDDQSLV-RQZCQDPDSA-N 314.732 2.925 30 40 DFEB Cc1ncc(CN2CC[C@H](CNc3ccc(C#N)cn3)C2)s1 65549652 FVFRMMBOOBGLTI-CQSZACIVSA-N 313.430 2.652 30 40 DFEB CC(C)c1cc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)n[nH]1 68402782 APNIOOIZOQGHPO-CQSZACIVSA-N 304.300 2.806 30 40 DFEB O=[N+]([O-])c1ccc(O)c(/C=N\NC(=S)Nc2ccccc2)c1 38200724 MBQALLXEFNLQIJ-DHDCSXOGSA-N 316.342 2.621 30 40 DFEB CCOCCOc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225876699 IWQOZXGMQTWBGS-UHFFFAOYSA-N 303.337 2.545 30 40 DFEB N#Cc1nc(NC(=O)c2cc(F)c(Cl)cc2Cl)[nH]c1C#N 75555453 CECNVYLEHCQPHQ-UHFFFAOYSA-N 324.102 2.851 30 40 DFEB CC(C)c1ncc2c(n1)C[C@@H]1CN(C(=O)C3(C#N)CCCC3)C[C@H]21 1565544198 FWXRLPMTRUJYGS-HIFRSBDPSA-N 324.428 2.782 30 40 DFEB CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1CC(=O)N2 519735 IFLSEAZALMBXDV-CQSZACIVSA-N 310.397 2.706 30 40 DFEB biogenic COc1cc(C(=O)Nc2ccccc2C#N)cc(OC)c1OC 30296 IAVZPCZYHOTTRJ-UHFFFAOYSA-N 312.325 2.836 30 40 DFEB biogenic,in-vitro COc1ccc(/C=N/N=C2/CC(C)(C)Cc3n[nH]c(=O)cc32)cc1 12402458 OMELJXJCHYXPCB-TXKVZMQQSA-N 324.384 2.574 30 40 DFEB C[S@](=O)C[C@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 97109896 SNFIBAURTJIDHA-HTAPYJJXSA-N 316.401 2.907 30 40 DFEB C#CCn1/c(=N/C(=O)C2CC2)sc2cccc(OCC)c21 100910262 STUHSNPNTLYADK-MSUUIHNZSA-N 300.383 2.572 30 40 DFEB CC(C)c1nnc(SCCOc2ccc(C#N)cc2)n1C 58289375 AABORRGIQITETN-UHFFFAOYSA-N 302.403 2.981 30 40 DFEB N/C(=N/OCC(=O)Nc1cccc(Cl)c1)c1cccs1 48376155 QZLHAQJGBUMZRY-UHFFFAOYSA-N 309.778 2.677 30 40 DFEB CCN(CC(=O)Nc1ccccc1OC(F)F)C[C@H](C)C#N 49982555 JPFHJNRCADJREJ-LLVKDONJSA-N 311.332 2.708 30 40 DFEB N#Cc1ccc(N2CCCN(c3ncccc3C#N)CC2)c(F)c1 65592744 CRHAOXKECTUROL-UHFFFAOYSA-N 321.359 2.681 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Cl)s1 409404179 CRPMJFCLGOCNCV-RJVLYZLMSA-N 306.774 2.543 30 40 DFEB COc1cc(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O 409107306 OOTNWDUSIDKTFA-FRKPEAEDSA-N 322.708 2.803 30 40 DFEB N#CC1(CNC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)CC1 561563607 RWFHDTGOGXJCLB-UHFFFAOYSA-N 318.283 2.708 30 40 DFEB CCSCC[C@H](C)N(C)S(=O)(=O)c1ccc(C#N)cc1 96436457 UIXOQTAVNPXMIF-LBPRGKRZSA-N 312.460 2.710 30 40 DFEB CC(=O)N1CCC[C@@H]1[C@H]1CCCN1Cc1cc(C#N)ccc1F 69920249 MLJLQACAJZVTMC-QZTJIDSGSA-N 315.392 2.673 30 40 DFEB O=C1Nc2ccc(Br)cc2/C1=N\c1cccnc1 206591 GDPLLJMLTUBHPH-UHFFFAOYSA-N 302.131 2.917 30 40 DFEB C/C(=N/OCCN1CCCCC1)[C@H]1COc2ccccc2O1 4117674 CRHBKGBQUXESLW-OLCHLOJWSA-N 304.390 2.705 30 40 DFEB SCCN1CN(Cc2ccco2)c2nc3ccccc3n2C1 13637758 HJTSFINERSRJKT-UHFFFAOYSA-N 314.414 2.796 30 40 DFEB Cc1cccc(C)c1N/C(S)=N/CCCN1CCOCC1 16215681 CCJKKSPCEWAZJO-UHFFFAOYSA-N 307.463 2.723 30 40 DFEB Clc1ccc(N2CCN(/N=C/c3cccnc3)CC2)cc1 72877 JOLWGNXKNLMALN-CPNJWEJPSA-N 300.793 2.891 30 40 DFEB C#CCS[C@@H]1Nc2sc3c(c2C(=O)N1CC=C)CCC3 51353967 IEPKXGFLUPAFBC-OAHLLOKOSA-N 304.440 2.941 30 40 DFEB C=CCc1cc(CN(C)C[C@@H]2CCN(C)C2)cc(OC)c1O 57811509 JORZCOJJOBZATR-CQSZACIVSA-N 304.434 2.513 30 40 DFEB N#Cc1ccc(OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1 9913047 BHXUFCMGJAYHBR-UHFFFAOYSA-N 315.260 2.623 30 40 DFEB N#Cc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1 7268424 OSNCKLHJJKCXTH-UHFFFAOYSA-N 319.364 2.933 30 40 DFEB CCOc1ccc(C#N)cc1NC(=O)N(C)C[C@H]1CCCO1 69037808 JOBQVRAMVDCYLV-CYBMUJFWSA-N 303.362 2.600 30 40 DFEB CN(CCCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1 9982202 ITUAAGUADXVGBR-UHFFFAOYSA-N 307.397 2.810 30 40 DFEB C=CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 69813269 OJOVTNWKNSLUEP-UHFFFAOYSA-N 312.373 2.812 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1c1cc(F)ccc1F 96442349 CMVVBCHPDHLEJO-KOLCDFICSA-N 303.330 2.765 30 40 DFEB Cc1cccc(C(=O)[C@H](C#N)C(=O)NCCc2ccccc2)c1C 103504304 AVTAGHMCCARQFD-SFHVURJKSA-N 320.392 2.985 30 40 DFEB CCN(CCC#N)Cc1coc(-c2ccc(C(=O)OC)cc2)n1 96007807 DPJMKBPGBVXLAL-UHFFFAOYSA-N 313.357 2.864 30 40 DFEB N/C(=N\C1CC1)NCc1ccc(Br)cc1Cl 66243910 VHGFOVHEFIUWEZ-UHFFFAOYSA-N 302.603 2.669 30 40 DFEB C=C(C)CN(C)C(=O)Nc1ccc(F)cc1S(=O)(=O)CC 97376545 RSBFOYIZEZAIHS-UHFFFAOYSA-N 314.382 2.659 30 40 DFEB C=C(Br)CN1CCC[C@H]1c1nncn1CC(C)C 71915955 UVARAFAHDLMGNT-LBPRGKRZSA-N 313.243 2.980 30 40 DFEB C[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1sccc1C#N 9885018 HEXRDJBMAIFUQH-SECBINFHSA-N 316.338 2.509 30 40 DFEB COC(=O)c1ccc(/N=N/c2c(O)nc(O)c(C#N)c2C)cc1 96316470 PUKCDGRXIAJLAE-VHEBQXMUSA-N 312.285 2.875 30 40 DFEB C#C[C@H](COC)NC(=O)c1cccc(SC(F)(F)F)c1 583651007 DAMAKCVJRWEKKU-SNVBAGLBSA-N 303.305 2.677 30 40 DFEB N#CCCCN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 44894933 RAIVLIYIURRINC-UHFFFAOYSA-N 314.385 2.656 30 40 DFEB CC1(C2CCN(c3c(F)cc(C#N)cc3F)CC2)OCCO1 96481016 UWLJEGQESMDRAZ-UHFFFAOYSA-N 308.328 2.816 30 40 DFEB CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21 302119 DLOZXSUWIHBYRE-DRUFCSCSSA-N 321.376 2.913 30 40 DFEB C=CCn1c([C@@H](C)NC(=O)c2ccc(C)cc2)n[nH]c1=S 5968221 KIKHNCOFKRCASF-LLVKDONJSA-N 302.403 2.926 30 40 DFEB CCN1c2ccc(/C=N/NC(N)=S)cc2C(C)=CC1(C)C 208506892 NDTCVTRBQHQZQI-VCHYOVAHSA-N 302.447 2.876 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2c1ccc2nnc(C(F)(F)F)n2n1 853951997 QSLVTSGTUAYFKA-AOOOYVTPSA-N 309.295 2.831 30 40 DFEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl 12364053 FRTUPZJPWCAQMK-AWEZNQCLSA-N 323.776 2.661 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(N2C(=O)CCC2=O)cc1 620317631 VACIRPQJBLUYIH-IYBDPMFKSA-N 324.380 2.663 30 40 DFEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(Cl)cc1 4192751 JLCYMCKBZDAYBL-CYBMUJFWSA-N 322.817 2.862 30 40 DFEB Cc1nc(C2CC2)nc(SCC(=O)N[C@H](C)C(C)C)c1C#N 32770777 XVWSALPGODTFPC-SNVBAGLBSA-N 318.446 2.787 30 40 DFEB CC(C)NC(=O)Nc1cccc(C(=O)N(CCC#N)C(C)C)c1 71186242 QUSFJICVDQNGFB-UHFFFAOYSA-N 316.405 2.981 30 40 DFEB O=C(NCC#Cc1ccccc1)c1cccc(N2CCCC2=O)c1 65554324 AFAGYDJIXNCBIM-UHFFFAOYSA-N 318.376 2.595 30 40 DFEB COc1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 19797725 IQHMJPZDJHTOBA-UHFFFAOYSA-N 307.397 2.889 30 40 DFEB CN(CC(=O)N(C)C1(C#N)CCCCC1)Cc1cccc(F)c1 14929350 BUSZDWWHFRJTIC-UHFFFAOYSA-N 317.408 2.942 30 40 DFEB CC12CN3CN(C1)CC(C)(C3)C2/N=C/c1c[nH]c2ccccc12 32102090 ARRCWICSOMOCED-ODCIPOBUSA-N 308.429 2.570 30 40 DFEB C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](c2ccsc2)O1 96469306 ZTAAPIXGOXEXCC-HZMBPMFUSA-N 301.371 2.550 30 40 DFEB Cc1cccc(N/C(N)=N\c2nc(-c3ccccc3)cc(=O)[nH]2)c1 17054917 AUAHWBMUVNWUSI-UHFFFAOYSA-N 319.368 2.804 30 40 DFEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccccc1 100717769 YNQTYKJCVYDGNT-WBMRYOJMSA-N 306.325 2.661 30 40 DFEB Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)ccc1O 547119 ZVBJOVFUTRPTBV-GIJQJNRQSA-N 313.744 2.946 30 40 DFEB C[C@@H](NC(=O)c1c(N)cccc1[N+](=O)[O-])c1ccc(C#N)cc1 97050482 VDUNLUVGEPWZHN-SNVBAGLBSA-N 310.313 2.540 30 40 DFEB C#CCN(Cc1cnc2cnccn12)[C@@H]1CCc2ccccc21 97032507 OXRYIQMWGNKJDX-GOSISDBHSA-N 302.381 2.852 30 40 DFEB COc1ccccc1C1=NO[C@H](C(=O)Nc2ccc(C#N)cc2)C1 6738290 BPVUCPWCGLEVDV-KRWDZBQOSA-N 321.336 2.699 30 40 DFEB N#Cc1cccc(C(=O)N(Cc2cccnc2)C[C@H]2CCCO2)c1 55799068 DMLPNAPJVYVWQP-GOSISDBHSA-N 321.380 2.775 30 40 DFEB CCOC(=O)/C(=N/Nc1ccc(C(F)(F)F)cc1)C(C)=O 100206332 HVNADQSNVOBGGL-WOJGMQOQSA-N 302.252 2.625 30 40 DFEB N#Cc1ccc(N2CCCN(c3nccs3)CC2)c(F)c1 58406675 GCHDHECMJNEXGZ-UHFFFAOYSA-N 302.378 2.871 30 40 DFEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC4)[C@H]3[C@@H]3O[C@@]132 4028624 HETBODHYGDLWHI-CZXYUPSJSA-N 319.445 2.608 30 40 DFEB biogenic N#Cc1cnc2c(/N=N/c3cccc(Cl)c3)c(N)nn2c1N 4128562 BCSASSNUUABOSQ-FMQUCBEESA-N 312.724 2.834 30 40 DFEB N#CCCn1ncc2c(N[C@H]3CCc4ccccc43)ncnc21 65520276 DLHPWGOEBZUWFA-HNNXBMFYSA-N 304.357 2.839 30 40 DFEB N#Cc1cccnc1NC[C@@H]1CCN(CCc2cccs2)C1 65512458 AABKWOFDJGKLMX-AWEZNQCLSA-N 312.442 2.991 30 40 DFEB O=C1ON=C(c2cccc([N+](=O)[O-])c2)/C1=C\c1ccc(O)cc1 6505882 DELXDGQGKHWAPA-RIYZIHGNSA-N 310.265 2.645 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 4732028 VOLYIONDIUIPPW-ZDUSSCGKSA-N 323.327 2.689 30 40 DFEB COn1cc(C(=O)c2cccs2)c2cc(C#N)c(C#N)cc21 96336557 MLDYUIMZSAQPKF-UHFFFAOYSA-N 307.334 2.736 30 40 DFEB CCn1nnc2cc(C(=O)OCc3ccc(C#N)cc3)ccc21 5805247 CRGGBJRLJVQPKT-UHFFFAOYSA-N 306.325 2.680 30 40 DFEB COCCCNC(=S)Nc1sc2c(c1C#N)CCCC2 5937578 HXRQUOBUUCJFBS-UHFFFAOYSA-N 309.460 2.821 30 40 DFEB Cc1nc(COc2ccc(F)cc2)sc1C(=O)OCC#N 23554938 YWYMJTUGBOVEAU-UHFFFAOYSA-N 306.318 2.850 30 40 DFEB N#Cc1ccccc1OC[C@H](O)COc1cccc2[nH]ccc12 95974863 VGGCKMILNLVDLD-AWEZNQCLSA-N 308.337 2.858 30 40 DFEB N#Cc1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409385852 NJYLIEJJPZDJFZ-UFFVCSGVSA-N 302.337 2.749 30 40 DFEB Cn1cnc2ccc(C(=O)N[C@H](CCC#N)c3ccccc3)nc21 1566616176 SUKUZUQPUVPUNZ-CQSZACIVSA-N 319.368 2.743 30 40 DFEB CN(C)c1ccc(/C=N\n2c(S)nnc2C(F)(F)F)cc1 48482 GPJCOCLHHWONRW-APSNUPSMSA-N 315.324 2.534 30 40 DFEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccccc2F)CC1 16450297 PVJIMJVUYIAZIX-HGJHFYAPSA-N 303.381 2.576 30 40 DFEB NS(=O)(=O)c1ccc(/N=C/c2cnc3ccccc3c2)cc1 17723880 BOXVUODMWVPXHD-VCHYOVAHSA-N 311.366 2.633 30 40 DFEB Cc1ccc2cc(C(=O)[C@H](C#N)C(=O)NC3CCCC3)ccc2n1 101813906 HEYKUPNQDRRQQZ-INIZCTEOSA-N 321.380 2.925 30 40 DFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccccc1 12600234 GEPAJVIJPOQNHF-CYBMUJFWSA-N 323.396 2.673 30 40 DFEB CC[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccc(C#N)cc1 84736307 SFILAWFLWSQWAJ-WMZOPIPTSA-N 311.429 2.685 30 40 DFEB Cn1cc(C#N)cc1C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1 95443766 XKPVKNCGMATCTH-UHFFFAOYSA-N 315.283 2.963 30 40 DFEB C=CC1CCN(Cc2ccccc2OCC(=O)N(C)C)CC1 93359262 OVNDSVFZCDGZPI-UHFFFAOYSA-N 302.418 2.552 30 40 DFEB CC(=O)NC1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 67370475 XUFYJNGFMFXITG-UHFFFAOYSA-N 311.307 2.682 30 40 DFEB COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(C#N)c2)cc1 8394746 VBCZBZHGHVKLRJ-LBPRGKRZSA-N 309.321 2.995 30 40 DFEB COc1ccc2c(c1)CCC[C@H]2CNC(=O)c1c[nH]c(C#N)c1 97144311 XUQGAUTZRXVEQC-ZDUSSCGKSA-N 309.369 2.745 30 40 DFEB CC(=O)OC(C)(C)C#CCN1CCCC[C@H]1c1cccnc1 55236084 GNWAMRKWTSNQHE-KRWDZBQOSA-N 300.402 2.954 30 40 DFEB biogenic CC/N=C(/NCc1cc(C)on1)N[C@H](C)c1ccccc1OC 95397082 KUYCGUMZQZGPIK-CYBMUJFWSA-N 316.405 2.808 30 40 DFEB C[C@H](NC(=O)Nc1ccc(F)c(C#N)c1)C(C)(C)CN(C)C 75110226 WCSHBWOJDPJXCF-NSHDSACASA-N 306.385 2.795 30 40 DFEB CCc1cnc(NS(=O)(=O)Cc2ccc(C#N)cc2)s1 95988770 FDBUZGQWUQJQMS-UHFFFAOYSA-N 307.400 2.519 30 40 DFEB CCOc1ccc(/C=N\N2CCN(c3ccccn3)CC2)cc1 15658608 KBDDHPZWIMESFB-HKWRFOASSA-N 310.401 2.636 30 40 DFEB C/N=C(\c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1 33502648 UEUDGNGHAHNQKZ-FMQUCBEESA-N 309.413 2.894 30 40 DFEB CC12CN3CC(C)(CN(C1)C3C1(CCC#N)CCCCC1)C2O 19332199 JXELAUPBMBZQQV-UHFFFAOYSA-N 317.477 2.585 30 40 DFEB C(=N\CC/N=C\c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 104120111 GJBNWJVYCBWNPK-QJUDHZBZSA-N 324.336 2.682 30 40 DFEB O=C(/N=C1/N=C(O)CN1)c1ccc(-c2ccc(Cl)cc2)o1 58332039 VWYGYXYGJBJZOW-UHFFFAOYSA-N 303.705 2.656 30 40 DFEB COc1cccc(C(=O)/C=C/NCc2ccc3c(c2)OCO3)c1 109671372 ZZLFJRSDPKXNGG-BQYQJAHWSA-N 311.337 2.910 30 40 DFEB Cc1cc(NC(=O)c2ccc(C#N)cc2)n(-c2ccccn2)n1 5656238 IXJRMIPJCCJHPU-UHFFFAOYSA-N 303.325 2.700 30 40 DFEB C[C@H](Oc1ccccc1Br)C(=O)N[C@@H](C#N)C1CC1 95395711 FZDHLLCFXNBRSN-CABZTGNLSA-N 323.190 2.635 30 40 DFEB Cc1ccc(CN(C2CC2)S(=O)(=O)CCCC#N)cc1C 96419795 WMOQTIGPNFROPF-UHFFFAOYSA-N 306.431 2.901 30 40 DFEB C=C1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CC1 272955545 MSKCOMXLJAHSDK-UHFFFAOYSA-N 321.442 2.590 30 40 DFEB Cc1ccc(C(=O)/C=C\N[C@H](Cc2ccccc2)C(=O)O)cc1 16291705 MTXHITDXSOUXMD-WFTPILKQSA-N 309.365 2.977 30 40 DFEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc2nsnc2c1 16363341 VSBIIUILRHSQJP-RQZCQDPDSA-N 321.365 2.592 30 40 DFEB N#Cc1cccc(C(=O)NCCn2ccc(-c3ccsc3)n2)c1 217887630 WXIDOFHIEZOWJE-UHFFFAOYSA-N 322.393 2.913 30 40 DFEB CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=C\N(C)C)c1 104241168 JHYUQAGPICBQOR-UWVJOHFNSA-N 318.812 2.745 30 40 DFEB COc1ccc(OC)c2c1CN(c1ccc(C#N)cc1)C[C@H]2O 44891791 RGZKLXGVHHZJTC-OAHLLOKOSA-N 310.353 2.629 30 40 DFEB C[C@@H]1CCCC[C@@]12NC(=O)N(Cc1cc(C#N)ccc1F)C2=O 10537604 MPCSQODZLBAEIR-PIGZYNQJSA-N 315.348 2.698 30 40 DFEB COc1ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(OC)c1 28795619 CDRWEUQXXKDXKA-SJCJKPOMSA-N 319.405 2.559 30 40 DFEB C=CCCS(=O)(=O)Nc1ccc(C(=O)N[C@H](C)CC)cc1C 95428135 HQOLJMYELWNYPB-CYBMUJFWSA-N 324.446 2.841 30 40 DFEB N#CC1(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)CCOCC1 71908916 SGMUSRJKSZWBLK-KGLIPLIRSA-N 304.777 2.632 30 40 DFEB CCC1(CC)[C@@H](OC)C[C@@H]1N(C)C(=O)c1cc(C#N)cn1C 89948113 BRLNYMISOSJCAA-GJZGRUSLSA-N 303.406 2.562 30 40 DFEB Cc1ccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)cc1[N+](=O)[O-] 408909245 FWCFBSACHWCRLD-UFWORHAWSA-N 324.344 2.784 30 40 DFEB O=c1onc(-c2cccnc2)n1CC#Cc1ccc(Cl)cc1 96461144 QOQMSKHVNZMDND-UHFFFAOYSA-N 311.728 2.603 30 40 DFEB N#Cc1cccc(C(=O)NCCCn2ccc3cccnc32)c1 96353456 QPLOXMXTRMGZMR-UHFFFAOYSA-N 304.353 2.728 30 40 DFEB N#Cc1nccnc1N1CC(n2c(C3CC3)nc3ccccc32)C1 1775972595 MFWNGBKTKZYBJT-UHFFFAOYSA-N 316.368 2.637 30 40 DFEB O=[N+]([O-])c1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 31829251 OFVNKRMADPFPSJ-GDNBJRDFSA-N 300.343 2.915 30 40 DFEB CC1(C)Cc2c(sc3nc(SCC#N)nc(N)c23)CO1 2260727 JPIXAHNQHPPTKT-UHFFFAOYSA-N 306.416 2.740 30 40 DFEB C=CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1703537 PXLMETIGFLLGDN-UHFFFAOYSA-N 324.402 2.596 30 40 DFEB COc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1Cl 15294087 WSSJURBIBLFDBO-HNNXBMFYSA-N 309.797 2.815 30 40 DFEB CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1CC 100637837 MBBTXMXYHNCPNY-WPCFGXOUSA-N 319.430 2.663 30 40 DFEB COc1cc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C#N)ccc1O 551104 XTIZMPCMQOYJEN-KWQFWETISA-N 320.395 2.528 30 40 DFEB N#C[C@@H](NC(=O)c1cc(C2CC2)nc2ccccc12)[C@H]1CCOC1 69562372 QIZPGIQNSSKKEO-SCLBCKFNSA-N 321.380 2.771 30 40 DFEB C=CCNC(=O)c1ccc(NC(=O)N[C@@H](C)c2ccccn2)cc1 48149445 RFRBBUNVOKBWSH-ZDUSSCGKSA-N 324.384 2.880 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CCCC[C@H]1C 3435078 NIDZWHBRIYIDLK-TZMCWYRMSA-N 302.374 2.641 30 40 DFEB CCc1cc(N2CCN(C)CC2)n2c(nc3ccccc32)c1C#N 5269720 MCYMGRASZMMEFM-UHFFFAOYSA-N 319.412 2.673 30 40 DFEB Cc1nc([C@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)no1 72231891 YMYVGOMTVOUSLJ-INIZCTEOSA-N 324.384 2.589 30 40 DFEB C[C@H](N[C@H]1CCN(C(=O)C2CC2)C[C@H]1C)c1ccc(C#N)cc1 78896960 IRTYWSFLWHIOIS-GLJUWKHASA-N 311.429 2.856 30 40 DFEB N/C(=N\c1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 31623773 BXONURWDLHJQPY-UHFFFAOYSA-N 301.262 2.561 30 40 DFEB N#Cc1ccc([C@@H](O)Cn2ccnc2[C@H](O)c2ccccc2)cc1 195562205 YWQHYZZVRPUKLU-ZWKOTPCHSA-N 319.364 2.570 30 40 DFEB CCc1nnc(NCc2cn(C)nc2-c2ccc(C#N)cc2)s1 195552737 HAAMRFVOWKJEAO-UHFFFAOYSA-N 324.413 2.985 30 40 DFEB CCOc1cccc(Cn2ncnc2-c2cccc(C#N)c2)n1 96501857 BWHXESSXEHSDEW-UHFFFAOYSA-N 305.341 2.659 30 40 DFEB Cn1cc(CNCCc2ccco2)c(-c2ccc(C#N)cc2)n1 155137345 AKROBUXSXKUVMY-UHFFFAOYSA-N 306.369 2.884 30 40 DFEB N#C/C(=N\Nc1ccc(F)cc1)c1nc(O)c2ccccc2n1 4262751 KQAUVVNZUISGIY-HYARGMPZSA-N 307.288 2.814 30 40 DFEB O=C(O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O 92166 UNZWFLSKYYPNMM-UHFFFAOYSA-N 308.289 2.613 30 40 DFEB CN1[C@@H]2CC[C@@H]1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1 100512404 JMGRVFAALAEULJ-KHWMWJFFSA-N 317.392 2.989 30 40 DFEB CC/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(OC)cc1 133348 PCIMYIABYLXYAJ-WUKNDPDISA-N 318.398 2.788 30 40 DFEB CC/N=C1\S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1CC 13152709 HYPAPGJXRWUPFZ-VLUKHXRESA-N 319.430 2.663 30 40 DFEB C=CCn1c(C)cc(C(=O)COc2ccccc2C(N)=O)c1C 8394709 QUESTNGLDZPJPE-UHFFFAOYSA-N 312.369 2.652 30 40 DFEB CNC(=O)C(C)(C)CNc1ccc(Br)cc1C#N 96008528 GGHQMQQQAIYIDK-UHFFFAOYSA-N 310.195 2.505 30 40 DFEB CC(C)[C@H](O)C(C)(C)CNC(=O)N[C@@H](C)c1cccc(C#N)c1 95974068 KVOVGIVLFSNDKC-BBRMVZONSA-N 317.433 2.962 30 40 DFEB CC(C)(CC#N)CS(=O)(=O)N1Cc2ccccc2C2(CC2)C1 590755435 VCYLTELSTDKLJR-UHFFFAOYSA-N 318.442 2.803 30 40 DFEB CN(C[C@@H]1CCCN1c1ncccc1C#N)C(=O)OC(C)(C)C 78564092 CNJHVDKEUIJMPU-AWEZNQCLSA-N 316.405 2.789 30 40 DFEB C[C@@H]1CN(C2CCN(c3cc(Cl)ccc3C#N)CC2)CCO1 91453819 RHQHJATXFLBTTO-CYBMUJFWSA-N 319.836 2.901 30 40 DFEB Cn1c(=O)n(C)c2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc21 49827 YYDVCBZZSOGPFN-LICLKQGHSA-N 310.313 2.536 30 40 DFEB CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@@H]2c1ccccc1 2489678 JDLNOFPVDDNQKI-CYBMUJFWSA-N 314.341 2.848 30 40 DFEB C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(C#N)cc1 7169175 XHUXQMJCXPUARR-NSHDSACASA-N 311.297 2.872 30 40 DFEB COc1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1C 100005605 SFCPVHICGDDQCZ-KNTRCKAVSA-N 308.341 2.886 30 40 DFEB CCOC(=O)C(C)(C)C(=O)C[N+](C)(C)C/C=C/c1ccccc1 1814633 GWPJCPBVUYUGFL-JLHYYAGUSA-N 318.437 2.935 30 40 DFEB C=CCCO[C@@H](C)C(=O)N[C@H](C)c1ccc(OC)cc1OC 58009786 HIUUYUQLVBTCJQ-OLZOCXBDSA-N 307.390 2.862 30 40 DFEB CCCNC(=O)C1(NC(=O)c2cccc(C#N)c2)CCCCC1 58327725 HAULGRGHWPEGJW-UHFFFAOYSA-N 313.401 2.517 30 40 DFEB O=S(=O)(CCCF)/N=C(\O)c1ccc2sccc2c1 97015299 MJWJEBRKSXBTGE-UHFFFAOYSA-N 301.364 2.895 30 40 DFEB Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1 409218917 YHTROKBKIPCONO-UHFFFAOYSA-N 312.300 2.801 30 40 DFEB O=C(NCC#CCN1CCCC1)c1cccc(C(F)(F)F)c1 75164601 WWIYVIQFLAERJJ-UHFFFAOYSA-N 310.319 2.534 30 40 DFEB N#Cc1cccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CC2CC2)c1 96186272 UDDYRUSNBWTDIG-ROUUACIJSA-N 309.413 2.534 30 40 DFEB CC[C@]12Oc3cc(OC)c(O)c(C)c3[C@]1(C)C(=O)C(O)=C2C 1772591586 HIKNTYZFJJJXEV-IAGOWNOFSA-N 304.342 2.923 30 40 DFEB CN(C)c1ccc([C@@H]2NC[C@H](COc3ccccc3C#N)O2)cc1 34862928 XHMBJNIALLSSEK-IEBWSBKVSA-N 323.396 2.690 30 40 DFEB COc1cc(OC)c(OC)cc1/C=N/NC1=NCCCCC1 3191162 VBNYMUPSRRQAJS-WOJGMQOQSA-N 305.378 2.608 30 40 DFEB O=C(O)c1ccc(C/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 4690767 RDZIONMOXNVTBX-CXUHLZMHSA-N 300.270 2.618 30 40 DFEB C=C1ON(C)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 5766449 XZVLHDTTZUNIOF-IAGOWNOFSA-N 315.394 2.961 30 40 DFEB C=CCCC(=O)OCc1nc2ncc(Br)cc2[nH]1 71910318 VSYAUUVXSHKYAF-UHFFFAOYSA-N 310.151 2.730 30 40 DFEB Cc1cccc(C[C@H](CNC(=O)c2cccc(C#N)c2)C(=O)O)c1 97018758 SLOKPTFMSUAUOW-QGZVFWFLSA-N 322.364 2.540 30 40 DFEB COc1ccccc1NC(=O)COc1cccc(/C=N\O)c1 409370154 MBQSPWRPYKKNCO-YVLHZVERSA-N 300.314 2.521 30 40 DFEB COc1ccc(C(C)=NN2CCN(c3ccccn3)CC2)cc1 245241634 LQOKEZDKDCQOCQ-UHFFFAOYSA-N 310.401 2.636 30 40 DFEB Cc1ccccc1NN=C(C(N)=O)c1nc2ccccc2s1 254372328 UZPLPDUDEJIRCS-UHFFFAOYSA-N 310.382 2.906 30 40 DFEB C/C(=N\O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 5260152 WDYZUIPQZJLQRV-FOWTUZBSSA-N 304.371 2.994 30 40 DFEB C[C@@H]1CCCN(c2nc(B3OC(C)(C)C(C)(C)O3)cs2)C1 169794722 DURAMTWFPKXACZ-LLVKDONJSA-N 308.256 2.679 30 40 DFEB N#Cc1cc2ccccc2nc1N1CCC(C(=O)NC2CC2)CC1 2087130851 HEMQGBPEVOVCPK-UHFFFAOYSA-N 320.396 2.601 30 40 DFEB N#Cc1cccc(S(=O)(=O)N(Cc2ccco2)C2CC2)c1 40496294 ZTJXKXCOWRDLSK-UHFFFAOYSA-N 302.355 2.505 30 40 DFEB Cc1ccc(NC(=O)[C@H](C)[N+]2(C)CCCCC2)cc1[N+](=O)[O-] 3123549 YZYFDAYVXWLDNA-ZDUSSCGKSA-O 306.386 2.861 30 40 DFEB COc1ccc(N2CCCN(c3ncccc3C#N)CC2)cc1 52511580 KLCPADSPBWGDHF-UHFFFAOYSA-N 308.385 2.679 30 40 DFEB COc1cc(OC)cc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2)c1 103504217 TXNJZOYYRBXNOA-MRXNPFEDSA-N 324.336 2.665 30 40 DFEB CCOC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2 12325055 KZLKZUAMFQMBEQ-UHFFFAOYSA-N 312.325 2.644 30 40 DFEB CC1=NNC(=O)[C@H]1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N 104815763 NYONHGJTTBHWMA-CHWSQXEVSA-N 321.167 2.862 30 40 DFEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(O)cc12 4115594 VJFMSYZSFUWQPZ-AUECHSEWSA-N 310.397 2.870 30 40 DFEB CCCCCCCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408706651 BTHWPMQBBYPUSO-OAHLLOKOSA-N 304.434 2.993 30 40 DFEB C[C@H]1CSC(SCC(=O)N(CC#N)c2ccccc2)=N1 89522209 NACAMIKFCAVPDW-NSHDSACASA-N 305.428 2.768 30 40 DFEB C[C@@H]1C[C@H](OC[C@H](S)CN2CCN(C)CC2)CC(C)(C)C1 22862456 GIYLELCMDHKFKH-OWCLPIDISA-N 314.539 2.764 30 40 DFEB COc1ccccc1/C=N/OCC(=O)Nc1ccccc1C#N 8345700 NMCZALSMIGBSOW-YBFXNURJSA-N 309.325 2.556 30 40 DFEB COCC(=O)Nc1cccc(CNc2cccc(F)c2C#N)c1 26775443 ANERYNDLSXIQPK-UHFFFAOYSA-N 313.332 2.894 30 40 DFEB CCc1nnc(Oc2ccc(-n3cncn3)cc2)c(C#N)c1CC 95412063 JLZKKOLZPXMNQV-UHFFFAOYSA-N 320.356 2.846 30 40 DFEB C=CCn1c(N)nnc1SCc1coc(-c2ccccc2)n1 12943186 OIRCFDITYRTVGJ-UHFFFAOYSA-N 313.386 2.994 30 40 DFEB N#CCC(=O)Nc1nnc(SCc2ccc(F)cc2)s1 16742024 HDICGSJEUZVHTM-UHFFFAOYSA-N 308.363 2.822 30 40 DFEB CSc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1 409361743 QWQPMFAXTUZDPZ-UHFFFAOYSA-N 311.366 2.706 30 40 DFEB O=C(c1cnn2c1CCCC2)N(CC#Cc1ccccc1)C1CC1 72128081 OGCBTQNFOXCGCV-UHFFFAOYSA-N 319.408 2.876 30 40 DFEB N#Cc1ccc(NC(=O)c2ncccc2OCC(F)(F)F)nc1 84096063 AWDAWUSRHRCEBC-UHFFFAOYSA-N 322.246 2.542 30 40 DFEB N#C[C@H](NC(=O)[C@@H]1CC12CCOCC2)c1ccc(Cl)cc1 95407935 UXKCCEZIJUOQNN-KBPBESRZSA-N 304.777 2.838 30 40 DFEB N#Cc1ccc(CN2C[C@H]3CN(c4ncccc4F)C[C@H]3C2)cc1 2086861426 NJKYIJNIKQHHTN-CALCHBBNSA-N 322.387 2.661 30 40 DFEB C=CCn1c(N)nnc1SCC(=O)c1ccc(Cl)cc1 32779010 OGDXBKIORZTTNS-UHFFFAOYSA-N 308.794 2.675 30 40 DFEB O=C1CS/C(=N/N=C/c2ccccc2O)N1c1ccccc1 106963313 IMCFJQGZOVRGLK-NSDISPIVSA-N 311.366 2.862 30 40 DFEB COC(=O)/C(C#N)=N/C=C\C=C1\N(C)c2ccccc2C1(C)C 104202704 HHSCTOKDQDLBBP-WSESIRFPSA-N 309.369 2.949 30 40 DFEB O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 8048264 HGIDWNJAAWSESJ-XVNBXDOJSA-N 313.265 2.895 30 40 DFEB C=C(Cl)CN(C(=O)Cn1cncn1)[C@@H]1CCc2ccccc21 69491116 WWNPZHCQIMRRAC-OAHLLOKOSA-N 316.792 2.547 30 40 DFEB C[C@H](C#N)CSc1ccccc1NC(=O)Cn1ccnc1 69893541 QLDTWNHXTKSXPH-GFCCVEGCSA-N 300.387 2.774 30 40 DFEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)ccc1OCC#N 408817479 WJRWCNMEYOCYCB-UVTDQMKNSA-N 314.366 2.984 30 40 DFEB O=C(Cc1cccc2ccccc12)NCC#CCN1CCCC1 75164630 NIVFPYFIBKJBHM-UHFFFAOYSA-N 306.409 2.598 30 40 DFEB Cc1n[nH]c(=S)n1/N=C/c1cc(Br)ccc1O 5410217 VQVLDNVJTMFMNL-LFYBBSHMSA-N 313.180 2.599 30 40 DFEB COc1ccc(C[C@](C#N)(CO)c2nc3ccccc3[nH]2)cc1 545696 BQYHDHWSPABAJV-SFHVURJKSA-N 307.353 2.568 30 40 DFEB N#C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)c1cocn1 105758212 DJLMNNQHVTZVSI-SNVBAGLBSA-N 324.123 2.943 30 40 DFEB Cc1c(CN[C@@H]2CCN(Cc3ccccc3)C2)cc(C#N)n1C 57985120 DXRYLIPIGVLJIW-GOSISDBHSA-N 308.429 2.569 30 40 DFEB Cc1c(CCO)sc[n+]1CC(=O)c1ccc2ccccc2c1 36382691 VMEZGXKZLKSVRK-UHFFFAOYSA-N 312.414 2.915 30 40 DFEB O=S(=O)(/N=C(\O)C[C@@H]1C=CCC1)c1cccc2nsnc12 48638291 HOVIENSBFOEGBD-SECBINFHSA-N 323.399 2.693 30 40 DFEB C=CCOC(=O)Cc1cccc(I)c1 89893995 UDNYEHDRDXNDNH-UHFFFAOYSA-N 302.111 2.563 30 40 DFEB CCCCCCCNC(=O)C(=O)NCc1ccc(OCC)cc1 408708188 VQZSHGAUNBTJOB-UHFFFAOYSA-N 320.433 2.788 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(Cc1nccs1)C2 96050001 ZXLHCHFZPJXUKE-INIZCTEOSA-N 305.447 2.676 30 40 DFEB CCO[C@@H]1C[C@H](O)C12CCN(c1c(Cl)cccc1C#N)CC2 96429562 DUICEMLAXZSIAJ-LSDHHAIUSA-N 320.820 2.968 30 40 DFEB N#C[C@H](NC(=O)CCc1cscn1)c1ccc(F)cc1F 78771912 CKGOQOQRSREIGQ-ZDUSSCGKSA-N 307.325 2.735 30 40 DFEB N/C(=N\Cc1ccco1)NC[C@H](c1ccco1)N1CCCCC1 58162925 QWOJXHPGYZXSAK-OAHLLOKOSA-N 316.405 2.504 30 40 DFEB CCc1nnc(Sc2nnc(C(C)C)n2C)c(C#N)c1CC 95412008 AYYRGHNYQBEEGI-UHFFFAOYSA-N 316.434 2.876 30 40 DFEB Cc1ccc(N(CCC#N)S(=O)(=O)c2c(C)noc2C)cc1 65562714 ZGMGQUZULOQJOS-UHFFFAOYSA-N 319.386 2.709 30 40 DFEB COc1ccccc1/N=C/c1cn(CC(N)=O)c2ccccc12 409386269 RXVQSJKDCAPHGM-KEBDBYFISA-N 307.353 2.886 30 40 DFEB Cc1nc(SCC(=O)NCCC#N)c2c(C)c(C)sc2n1 5428756 CWYUQFZLCQMEDR-UHFFFAOYSA-N 320.443 2.739 30 40 DFEB Cc1cc(C(=O)N(CCC#N)Cc2cccnc2)c2[nH]ncc2c1 69534957 UBXRWEOVEVZOQT-UHFFFAOYSA-N 319.368 2.822 30 40 DFEB N#CC1(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)CCCCC1 69817359 VVDXOERMHYQQRI-UHFFFAOYSA-N 316.382 2.857 30 40 DFEB CCCc1nnc(N2CCc3c(sc(N)c3C#N)C2)s1 89960575 LIWIAERRKVGQDX-UHFFFAOYSA-N 305.432 2.569 30 40 DFEB Cc1cc(F)cc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)c1 76841853 SKLLHUBAUOOIMW-AWEZNQCLSA-N 312.348 2.942 30 40 DFEB Cc1cccc(Oc2c(N)cc(C#N)n2Cc2nccn2C)c1 225880002 HLXGGGASULSGJI-UHFFFAOYSA-N 307.357 2.825 30 40 DFEB CSc1ccc([C@H](O)CNC(=O)c2cccc(C#N)c2)cc1 96103034 GMJWKZPPGGCQHW-MRXNPFEDSA-N 312.394 2.744 30 40 DFEB C=CCn1cc(C(=O)N(C)Cc2cnn(C)c2)c2ccccc21 57432526 BNNAIQQMOKJPRF-UHFFFAOYSA-N 308.385 2.833 30 40 DFEB CC(C)=CC(=O)/C=C(/C)[C@H]1C[C@@]23CC(=O)O[C@@H]2CC[C@@]1(O)C3 1772591078 DUORWLXYJWBWIM-VBKGDLNCSA-N 304.386 2.705 30 40 DFEB COc1ccc(/C(=N/O)c2ccc(NC(C)=O)cc2)c(OC)c1 5383147 FQHOYNFACHDZJK-HTXNQAPBSA-N 314.341 2.889 30 40 DFEB COc1ccc(C(=O)/C=C/[n+]2ccc(N3CCCC3)cc2)cc1 4276994 SPPKSMFAIKTBNO-XNTDXEJSSA-N 309.389 2.937 30 40 DFEB Cc1cc(C)cc(NC(=O)CO/N=C(\N)c2cccs2)c1 50512807 ZOPWQRZDVAFPFT-UHFFFAOYSA-N 303.387 2.641 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)c1ccc(F)c(F)c1 22430850 HYVBSAGIVGASQD-UHFFFAOYSA-N 322.292 2.693 30 40 DFEB COc1ccc(/C=C/C(=O)O/N=C2/CCCCCN2)cc1OC 3186554 HMTFFHGIPSGQFO-CSKARUKUSA-N 318.373 2.737 30 40 DFEB C#CCN(CC(F)(F)F)C(=O)c1cccc(SCC#N)c1 79432281 VRHXUEKAFDKBMK-UHFFFAOYSA-N 312.316 2.940 30 40 DFEB N#Cc1ccsc1NC(=O)Cc1cnn(-c2ccccc2)c1 24362695 LZMQNTZLOKDBLL-UHFFFAOYSA-N 308.366 2.987 30 40 DFEB CC(=O)Nc1ccccc1OCC(=O)Nc1ccc(C#N)cc1 3336699 XOUFJWMJBJEQLN-UHFFFAOYSA-N 309.325 2.534 30 40 DFEB C[C@H](Nc1cccc(F)c1C#N)c1cccc(S(N)(=O)=O)c1 58423526 QYNTWUHQHSUVEQ-JTQLQIEISA-N 319.361 2.518 30 40 DFEB N#Cc1ccc(Nc2ccn(Cc3ccccn3)n2)c([N+](=O)[O-])c1 68904951 CXAIXCDXYHOVCG-UHFFFAOYSA-N 320.312 2.850 30 40 DFEB COC(=O)CNc1ccc(OCc2cccc(C#N)c2)c(F)c1 69571253 IMJLNQQRTREFLS-UHFFFAOYSA-N 314.316 2.861 30 40 DFEB CCc1noc([C@H]2CCCCN2C(=O)c2cccc(C#N)c2)n1 46087190 QFXGFHAALWGKFQ-CQSZACIVSA-N 310.357 2.871 30 40 DFEB CCOc1cccc(/C=N/c2ccc(S(C)(=O)=O)cc2)c1O 44836060 FFUNVZFMWUPKIQ-GZTJUZNOSA-N 319.382 2.945 30 40 DFEB CCc1noc([C@@H]2CCCCN2C(=O)c2cccc(C#N)c2)n1 46087188 QFXGFHAALWGKFQ-AWEZNQCLSA-N 310.357 2.871 30 40 DFEB C=C(C)CN(CC)C(=O)NC[C@H]1CC(=O)Nc2ccccc21 95408222 VUDBRBBTSYFHKL-CYBMUJFWSA-N 301.390 2.720 30 40 DFEB CCCc1[nH]ncc1C(=O)OCc1cn2ccccc2c1C#N 61492661 BCJWZDAHFNIPJT-UHFFFAOYSA-N 308.341 2.844 30 40 DFEB C[C@@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1sccc1C#N 32774230 RRKUCGKLZFRLMJ-SECBINFHSA-N 316.338 2.509 30 40 DFEB O=S(=O)(Cc1ccccc1Cl)/N=C(\O)c1ccncc1 79052426 PXGRPULXCZQKTO-UHFFFAOYSA-N 310.762 2.570 30 40 DFEB O=C[C@@]12[C@@H]3[C@H]4[C@H]([C@H]5CC=C[C@@H]53)[C@@]3(F)[C@@H]5[C@@H]6[C@@H](CC[C@H]6O[C@@H]13)[C@@H]2[C@@H]45 104286831 LKMKWKSTOODVSM-SSHLEZAXSA-N 312.384 2.631 30 40 DFEB N#Cc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCC4)cc1 3328140 WONIBMYXMKCDLM-AWQFTUOYSA-N 320.377 2.701 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@@H]4OC(=O)[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O 118936633 DTEPGDXMBNRPHO-MVVMHDSCSA-N 314.381 2.603 30 40 DFEB C/C(CCS(=O)(=O)c1ccccc1)=N/OC/C=C/Cl 4059977 AUUPXRHVJHUQRF-ASLBFJQJSA-N 301.795 2.995 30 40 DFEB COc1ccc(C/C(N)=N/OC(=O)/C=C/c2ccccc2)cc1 4576246 QQKYDSCTHQVDCJ-FMIVXFBMSA-N 310.353 2.767 30 40 DFEB O[C@](CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1 19907338 UDRKGXNOWRXDBM-HXUWFJFHSA-N 313.441 2.790 30 40 DFEB CNC(=NC[C@@H]1CCCN(C)[C@@H]1c1cccc(Cl)c1)NC 195530764 ZJQXEZPWVXGFFM-DZGCQCFKSA-N 308.857 2.518 30 40 DFEB C[C@@]1(c2c(F)cccc2F)C[C@@H]1NC(=O)c1cc(C#N)c[nH]1 95406949 FACZKWZMUYBJQX-XJKSGUPXSA-N 301.296 2.625 30 40 DFEB Cn1cccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1 19419401 WAPTVQITJCEQMB-UYRXBGFRSA-N 316.836 2.830 30 40 DFEB CN(C)c1ccc(/C=N/C[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 509280 XPOUNXWMUDOAIZ-SZLZGVTBSA-N 313.357 2.813 30 40 DFEB C=CCn1c(N)c(C(=O)NCC(C)C)c2nc3ccccc3nc21 526501 ZCTNNCZAHBLXEN-UHFFFAOYSA-N 323.400 2.739 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)c1cc2ccccc2oc1=O 58290565 UPEJWADPQOIHDM-UHFFFAOYSA-N 311.259 2.984 30 40 DFEB Cn1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cn1 2755693 XKIMJXODZUTEBO-UHFFFAOYSA-N 300.387 2.874 30 40 DFEB N#Cc1ccc(CNC2CCN(Cc3ccccn3)CC2)cc1 48716791 NKBWYTXSFHVELM-UHFFFAOYSA-N 306.413 2.707 30 40 DFEB Cc1ccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)cc1C 67197852 VVTQHMDDMFUCRX-UHFFFAOYSA-N 322.364 2.648 30 40 DFEB C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1C 5429406 XUBUPUOMNFZWJW-LLVKDONJSA-N 306.431 2.683 30 40 DFEB Cc1ccc(OCCCC(=O)NC2(C#N)CCOCC2)cc1C 96445301 PWRQQGBFDYACFY-UHFFFAOYSA-N 316.401 2.651 30 40 DFEB N#CCCN(CC1CC1)C(=O)c1cccc(Nc2cnccn2)c1 96414416 LPJRXCXBSODHJO-UHFFFAOYSA-N 321.384 2.986 30 40 DFEB N#Cc1ccc(CN2CCCC[C@@H]2CO)c(Br)c1 97047177 YEROQKBBLDTBOJ-CYBMUJFWSA-N 309.207 2.668 30 40 DFEB CN(CCC#N)C(=O)CCN1CCC[C@H]1c1cccc(F)c1 89340311 YGSPKDLYMKTCNC-INIZCTEOSA-N 303.381 2.725 30 40 DFEB CC(C)n1cncc1CN1CCC[C@@]2(CCCCO2)[C@@H]1C#N 521396122 UXHIMWPQXHTPLI-IRXDYDNUSA-N 302.422 2.891 30 40 DFEB N#Cc1cccnc1OC1CCN(C(=O)/C=C/c2ccco2)CC1 96102843 ZQUMTCNAAFJXBW-AATRIKPKSA-N 323.352 2.629 30 40 DFEB N#Cc1cc(C(=O)NC[C@H](O)c2c(Cl)cccc2Cl)c[nH]1 95464353 HKMWWTDHPQWRTB-LBPRGKRZSA-N 324.167 2.657 30 40 DFEB CCCC/C(CC)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 16969770 MYOUXXKNMPSOTD-SDNWHVSQSA-N 313.379 2.829 30 40 DFEB CCN1c2ccc(/C=N/NC(N)=S)cc2[C@H](C)CC1(C)C 208304345 VDVOFVQRKHWSIW-VDCVXVNISA-N 304.463 2.966 30 40 DFEB CC1(C)OB(c2ccc(OCC3CCOCC3)cc2)OC1(C)C 379459685 BALPDJAVPAZHOK-UHFFFAOYSA-N 318.222 2.791 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CSC[C@@H](O)c1ccccc1 58264131 YXKJEMMJXQNMDK-ZBFHGGJFSA-N 306.431 2.508 30 40 DFEB CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccnc1 4785776 PLQQRZCLRZWSHP-HJPCULJESA-N 309.460 2.859 30 40 DFEB Cc1cc(C)n([C@@H]2CCCN(C(=O)c3sccc3C#N)C2)n1 70006223 AHNYTSLHQFNUNM-CQSZACIVSA-N 314.414 2.910 30 40 DFEB C[C@@H]1CC[C@H](/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)O1 97080776 VQRGTFZJJSQSSY-BXKDBHETSA-N 304.325 2.690 30 40 DFEB C#CCN1CCC(C(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)CC1 98093045 ISOASUMFEPOLEE-KBPBESRZSA-N 316.367 2.569 30 40 DFEB N#Cc1cc(C(=O)Nc2ccc(Br)cc2O)c[nH]1 97233271 UUVKSDHUJZIZNX-UHFFFAOYSA-N 306.119 2.607 30 40 DFEB COc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1O 20195751 NBSJGIQQHWFMEU-VCHYOVAHSA-N 316.357 2.542 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1 138785780 QTPMITHJIBQETG-LFIBNONCSA-N 301.302 2.775 30 40 DFEB CC(=O)c1cccc(S(=O)(=O)N[C@]2(C#N)CCC[C@@H](C)C2)c1 130448296 JIYAPGFBEPBVKO-MLGOLLRUSA-N 320.414 2.640 30 40 DFEB CC/N=C(\NCc1ccon1)NC[C@H](C)c1ccc(F)c(F)c1 97227629 UNDPETPRLOAUTJ-NSHDSACASA-N 322.359 2.812 30 40 DFEB COc1cc(C=NN=Cc2ccc(O)c(OC)c2)ccc1O 254438868 GGQDJSIYHIRXDW-UHFFFAOYSA-N 300.314 2.568 30 40 DFEB COc1cc(OC)c(C2=CCN(CCC#N)CC2)c(OC)c1 57878872 IXPVCHRMVHLASM-UHFFFAOYSA-N 302.374 2.715 30 40 DFEB C[C@@H](O)CC[C@@](CC#N)(c1ccc(Cl)cc1)n1cncn1 2565887 MORMJKWAZZZZLF-IUODEOHRSA-N 304.781 2.750 30 40 DFEB C/C(Nc1ccccc1)=C1\C(=O)N[C@@H](Cc2cccc(F)c2)C1=O 4773861 ITILLAMCYIIFSI-WLSWZUKCSA-N 324.355 2.822 30 40 DFEB CCNc1nc(NCC)nc(N/N=C/c2ccc(C)s2)n1 24037803 QQNKRPFDJSIPMV-LZYBPNLTSA-N 305.411 2.551 30 40 DFEB Cc1cc(CNC(=O)CSCC#N)c2[nH]c(C)c(C)c2c1 58424624 DKDDAIDLERCRTE-UHFFFAOYSA-N 301.415 2.966 30 40 DFEB C[C@H](OC(=O)CCc1ccco1)C(=O)Nc1ccccc1C#N 7290803 ZMVUIKZIONFNGC-LBPRGKRZSA-N 312.325 2.654 30 40 DFEB CCNC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 33644489 CXNGJLKZGWSKOQ-SXGWCWSVSA-N 318.358 2.673 30 40 DFEB C=C(C)CN(CC)CC(=O)NCCc1nc2ccccc2s1 96954691 CAFAEYCOUDKEID-UHFFFAOYSA-N 317.458 2.853 30 40 DFEB CN1CC[C@H](Sc2ccc(C#N)c(C(F)(F)F)c2)C1=O 97082326 CZPWGIHGDMYFHT-NSHDSACASA-N 300.305 2.900 30 40 DFEB C=CCn1c(C2CC2)nnc1[S@@](=O)Cc1sc(C)nc1C 96461448 UKIMYYKGPICCFR-OAQYLSRUSA-N 322.459 2.723 30 40 DFEB N#Cc1ccc(N2CCC[C@H]2CC(=O)c2ccc(F)cc2)nn1 96499884 XVUVJDUEHBPCIU-HNNXBMFYSA-N 310.332 2.729 30 40 DFEB Cc1cc(C)cc(C(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)c1 28921683 NHARJMZGUVRLFH-QGZVFWFLSA-N 324.428 2.505 30 40 DFEB COCCN(Cc1cccc(C#N)c1)Cc1nnsc1Cl 48301619 OTYAFECLVJEVIK-UHFFFAOYSA-N 322.821 2.712 30 40 DFEB Cn1nc(C(F)(F)F)c(C#N)c1OC(=O)c1ccc(F)cc1 12955702 WPAQTJXZSXOPAO-UHFFFAOYSA-N 313.210 2.669 30 40 DFEB N#Cc1c(I)nc2c(c1C#N)CCCCC2 15109753 LRHGPHHBQBUTKJ-UHFFFAOYSA-N 323.137 2.698 30 40 DFEB CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1 5579377 RTKIYFITIVXBLE-LEJRBOCMSA-N 302.374 2.579 30 40 DFEB biogenic,in-vitro COC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2C#N)c1C 3543990 WJVMRCXIGVLNNC-UHFFFAOYSA-N 312.325 2.647 30 40 DFEB COc1cc(/C=N/Nc2ccccc2[N+](=O)[O-])cc(OC)c1O 4921418 JWOPTCJECRDMQB-CXUHLZMHSA-N 317.301 2.764 30 40 DFEB N#C[C@@H]1CN(C(=O)C2[C@H]3CCCC[C@H]23)CCN1Cc1ccccc1 101412090 UEGRSWBTKVCTFP-SQNIBIBYSA-N 323.440 2.659 30 40 DFEB COc1ccc(/C=N/Nc2cc(-n3nc(C)cc3C)ncn2)cc1 4713124 MLPUDLRFPNHTFJ-KEBDBYFISA-N 322.372 2.734 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3[C@@H]4CC[C@@H]3C[C@H]24)cc1 102918178 WOLMIBMBHRRSSH-HNBWSLHJSA-N 304.415 2.695 30 40 DFEB COc1ccc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1 20637385 YYSIFJDKBGHSEN-BBRMVZONSA-N 318.336 2.726 30 40 DFEB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(C#N)c1 36397271 RUIWQFAOBYNAIH-KBMXLJTQSA-N 312.369 2.505 30 40 DFEB C[C@@H](Cc1ccc(O)c(O)c1)Nc1ccc(C#N)cc1[N+](=O)[O-] 96006327 FABYWLJKMNTBAE-JTQLQIEISA-N 313.313 2.921 30 40 DFEB C[C@H](Sc1nncn1C1CC1)C(=O)Nc1sccc1C#N 14903171 MUXNGTSBKFTLNZ-QMMMGPOBSA-N 319.415 2.665 30 40 DFEB Cc1nn(CCSc2ccccc2F)c(=O)c(C#N)c1C 7384702 DDPCHJZVEJWABK-UHFFFAOYSA-N 303.362 2.663 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)N3CCCC3)CC2)c(F)c1 69518225 HRXJDPJDTQXQDJ-UHFFFAOYSA-N 301.365 2.536 30 40 DFEB CSc1ccc(N(C)CC(=O)N[C@@](C)(C#N)C2CC2)cc1 71903248 OVQUPLOUGCTELY-INIZCTEOSA-N 303.431 2.653 30 40 DFEB N#Cc1ccc(NCC(=O)NCc2csc(C3CC3)n2)cc1 69751005 VPXZMCJZRXFHGK-UHFFFAOYSA-N 312.398 2.620 30 40 DFEB N#Cc1cccc(C(=O)NCCCN2CCc3ccccc3C2)c1 32399333 OFAIIGNNGCNJOP-UHFFFAOYSA-N 319.408 2.736 30 40 DFEB CCCCn1nc(OCc2ccccc2OC)c(C#N)c1N 225832435 DOUPKMGQKBRPGY-UHFFFAOYSA-N 300.362 2.725 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cccnc1)C2 96056894 YIYACUZVEXCEDM-ZWKOTPCHSA-N 302.418 2.655 30 40 DFEB Cc1nc([C@@H]2CCCN(c3ncc(C#N)cc3Cl)C2)no1 72285210 UJMFCOLLBWBWMX-LLVKDONJSA-N 303.753 2.682 30 40 DFEB CC(C)c1nc(S(=O)(=O)N(CCC#N)c2ccccc2)c[nH]1 75092141 QGGBRRBRAZUPSJ-UHFFFAOYSA-N 318.402 2.642 30 40 DFEB COc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)cnc3c2c1 325899 DLKGITMSVVMUOQ-KEBDBYFISA-N 318.336 2.769 30 40 DFEB Cc1ccc(OCc2nc(C#N)c(NCCCN(C)C)o2)cc1 1805408 ZGTXCPWHJGGZFQ-UHFFFAOYSA-N 314.389 2.797 30 40 DFEB C=CCc1cc(/C=N/n2c(C)n[nH]c2=S)cc(OC)c1O 57780005 CTUURQRVQLFWST-OVCLIPMQSA-N 304.375 2.574 30 40 DFEB CC(C)[C@H](C)C/C(O)=N/S(=O)(=O)c1nc2ccccc2[nH]1 65535466 VAIIIGNBEDASGC-SNVBAGLBSA-N 309.391 2.890 30 40 DFEB C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(CC)cc1 4716238 AXYGLFTXIOIRFM-INIZCTEOSA-N 324.384 2.859 30 40 DFEB C[C@@H](NCc1ccc(C#N)cc1Br)[C@@H]1CCOC1 97163502 QPTNJUFPKKKXQG-ZWNOBZJWSA-N 309.207 2.835 30 40 DFEB C[S@](=O)C[C@@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 97109900 SNFIBAURTJIDHA-VGOFRKELSA-N 316.401 2.907 30 40 DFEB C=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3)n2)c1C 12695121 GPOMEEFLCXRRBN-UHFFFAOYSA-N 321.384 2.827 30 40 DFEB CCc1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)C(=O)N2 8445904 ABCYMSQNGFCVHO-UHFFFAOYSA-N 309.325 2.716 30 40 DFEB C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccccc1OC 2136629 PHJZSPNZXXTGDI-ZHACJKMWSA-N 316.426 2.784 30 40 DFEB CCOc1ccccc1N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C 40461254 ZLDCJACBKWCYTE-DYVFJYSZSA-N 303.406 2.940 30 40 DFEB Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c(C)c([N+](=O)[O-])c1 49831 GKOGNZQWVDIHBE-CNHKJKLMSA-N 311.301 2.945 30 40 DFEB C#CC(CC)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1 145680 QXBKOJFZFJCFGI-UHFFFAOYSA-N 305.374 2.634 30 40 DFEB C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O 13513686 ZHOLUHXKCIXGSR-KCZNZURUSA-N 300.398 2.834 30 40 DFEB biogenic,in-vitro C/C(=N\O[C@H](C)C(=O)Nc1cc(C)on1)c1sc(C)nc1C 42115428 NZAFSKIQQHILQJ-IYPWXLATSA-N 322.390 2.824 30 40 DFEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)C1CCCC1 54488178 LQZLPLMOXJEOIE-UHFFFAOYSA-N 312.347 2.739 30 40 DFEB CC(C)[C@@H](C)N/C(=N\Cc1ccccc1)NC[C@@H]1CCOC1 71804107 FOKXKDIDRACLLO-WBVHZDCISA-N 303.450 2.803 30 40 DFEB CC[C@@H](Nc1ccc(OCc2cccc(C#N)c2)cc1)C(N)=O 72281423 ASIOKVASNSSVDI-QGZVFWFLSA-N 309.369 2.813 30 40 DFEB N#Cc1cccc(OC[C@H]2CO[C@@H]3CN(Cc4ccoc4)C[C@@H]32)c1 96219233 RZBVHFZOPMMOOJ-QXAKKESOSA-N 324.380 2.677 30 40 DFEB NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100045650 ATJMLNAMXAIUCX-UHFFFAOYSA-N 313.066 2.575 30 40 DFEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccccc2F)CC1 100987007 PVJIMJVUYIAZIX-KHELWOFDSA-N 303.381 2.576 30 40 DFEB COc1cc(C=C2C(=O)CC(C)(C)CC2=O)ccc1OCC#N 408991235 PWZHQDGYYYBNGH-UHFFFAOYSA-N 313.353 2.939 30 40 DFEB CCOc1ccc(/C=N\N2C(=O)CSC2=S)c(OCC)c1 409328285 RGNSDNFGTXMCOC-NVNXTCNLSA-N 324.427 2.678 30 40 DFEB Cc1[nH]nc(CNC(=O)C(C)(C)c2cc(F)cc(C#N)c2)c1C 1548815349 SKFVVVOTCWLQRB-UHFFFAOYSA-N 314.364 2.631 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](COc3nccs3)C2)nc1 2298182289 CMBPFQQOECVYTG-CYBMUJFWSA-N 300.387 2.705 30 40 DFEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccccc2OC(C)C)C(=O)O1 28605440 OJVKGRKGNXCYAF-KBOKABMXSA-N 314.337 2.702 30 40 DFEB Cc1ccc(C(=O)[C@H](C#N)C(=O)CCNC(=O)C(C)(C)C)s1 102763754 RDMAXRILRMFFLQ-LLVKDONJSA-N 320.414 2.501 30 40 DFEB Cn1c(C(=O)NCC#N)ccc1-c1ccccc1Br 71185165 YUWIKEFYGLIUAF-UHFFFAOYSA-N 318.174 2.708 30 40 DFEB CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O 5164867 YLPBMXGDQATKRU-DHDCSXOGSA-N 310.309 2.758 30 40 DFEB CCCOc1nc(N)c(C#N)c(-c2ccccc2OC)c1C#N 19862862 BHKGEANKYTVCMS-UHFFFAOYSA-N 308.341 2.872 30 40 DFEB C=CCOC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 84638175 GTOFYXCBVJISTM-UHFFFAOYSA-N 321.851 2.757 30 40 DFEB C=CCO[C@H](C)C(=O)N[C@@H](C)c1nc(-c2ccncc2)cs1 75136697 ZHKAVMUPOUBUCG-NWDGAFQWSA-N 317.414 2.973 30 40 DFEB S=C(N/N=C/c1cccc2c1OCCO2)Nc1ccccc1 408837209 AAYSIAIFZLHMJP-GZTJUZNOSA-N 313.382 2.778 30 40 DFEB CC(C)COc1ccccc1/C=N/N1C(=O)CSC1=S 408599388 GWTNZKWYGJZNKT-VIZOYTHASA-N 308.428 2.916 30 40 DFEB N#Cc1ccc(N2CCC[C@H]2C(=O)NCc2ccco2)c(F)c1 134901068 MWBOGKFNBZPDGP-INIZCTEOSA-N 313.332 2.576 30 40 DFEB CN(Cc1ccc(F)c(C#N)c1)[C@@H](CC(N)=O)c1ccccc1 390834237 UZEFPKODUNSQKA-KRWDZBQOSA-N 311.360 2.746 30 40 DFEB Cc1cc(N2CCSCC2)ccc1NC(=O)NC[C@@H](C)C#N 75109186 UOBKSRYUUHDZIW-LBPRGKRZSA-N 318.446 2.829 30 40 DFEB COc1ccc(/C=N/CCN2Cc3ccccc3C2=O)cc1OC 3024318 GHYYBPQKYSEDSY-UDWIEESQSA-N 324.380 2.779 30 40 DFEB C=CCn1c(=O)n(Cc2ccccc2)c(=O)c2cc(C)sc21 32073590 YKPAACNADAZOBP-UHFFFAOYSA-N 312.394 2.767 30 40 DFEB C[C@@H]1CN(C(=O)C2(C#N)CCCC2)CCN1C(=O)OC(C)(C)C 76041519 MBDHMEZPXKLAGS-CYBMUJFWSA-N 321.421 2.538 30 40 DFEB O=C1/C(=C/c2ccc(-n3cncn3)c(F)c2)Cc2c(O)cccc21 44896841 KFNWURCFWWPUHS-WUXMJOGZSA-N 321.311 2.934 30 40 DFEB Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(C#N)cc1 48373901 KFFHUAPWXHWLBL-OAHLLOKOSA-N 307.353 2.656 30 40 DFEB O=C1Oc2ccccc2N/C1=C/C(=O)c1ccc([N+](=O)[O-])cc1 100400490 KMZOKGCXAWYIIP-UKTHLTGXSA-N 310.265 2.693 30 40 DFEB O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccco1 3646874 AWENNWZATKWKPH-UHFFFAOYSA-N 307.261 2.801 30 40 DFEB N#C[C@H](c1ccccc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 5999474 CHCRRGYGPBNHFZ-YXJHDRRASA-N 305.381 2.532 30 40 DFEB biogenic O=C(C[C@@H]1S/C(=N\C2CCCC2)NC1=O)Nc1ccccc1 7850514 TUIULOAFGSSSLV-ZDUSSCGKSA-N 317.414 2.545 30 40 DFEB CC(C)C[C@@H](C#N)NC(=O)CSCc1nc2ccccc2[nH]1 69583797 CQJLKQNCKNBDCC-LBPRGKRZSA-N 316.430 2.851 30 40 DFEB CCC[C@H](C)CS(=O)(=O)/N=C(\O)Cc1csc(C)n1 79029209 UZYAHGCIZUPTSE-VIFPVBQESA-N 304.437 2.717 30 40 DFEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(Cl)cc1Cl 96524537 SZBGHIBMNURVSR-GWLWYURSSA-N 310.202 2.995 30 40 DFEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C/N(C)C)C1=O 265737 JLRPULRZTPZQRV-ZRDIBKRKSA-N 318.398 2.592 30 40 DFEB Clc1ccc(N2CCN(/N=C\c3ccncc3)CC2)cc1 5009048 AAJNCMAXGCXPSF-UYRXBGFRSA-N 300.793 2.891 30 40 DFEB COC(=O)c1ccc(/N=C/c2ccc(OC)c(C(=O)O)c2)cc1 5527224 JHKBMTZKDKCPHG-VCHYOVAHSA-N 313.309 2.931 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1 7405036 JJKRQOGXTHHBLJ-UHFFFAOYSA-N 312.272 2.776 30 40 DFEB CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]21 100080573 NZIYZMMELVLAPN-XJNFMUPTSA-N 304.349 2.816 30 40 DFEB COc1cc(OC)nc(N2CCC(C#N)(c3ccccc3)CC2)n1 2086868972 LODXWNIKVMFXHY-UHFFFAOYSA-N 324.384 2.556 30 40 DFEB CC#CCSc1nnc2c(=O)n(-c3ccc(C)cc3C)ccn12 2298098541 AJSNLEXNJXARCX-UHFFFAOYSA-N 324.409 2.612 30 40 DFEB COc1ccc(/C(O)=C2\C(=O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 104141774 QNHVRTBTWVHWPQ-IBOXJLQUSA-N 323.348 2.713 30 40 DFEB CCc1ccc(/C=N\Nc2cnnc(O)c2Br)cc1 31833934 OUOYLALZIDRDIN-CHHVJCJISA-N 321.178 2.953 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1 268511 CLEDYYWFJVAZHB-MRXNPFEDSA-N 308.337 2.566 30 40 DFEB C#CC(CC)(CC)NC(=O)CSc1nc(C)cc(C)c1C#N 9156557 NFDJCDGNLSUQFI-UHFFFAOYSA-N 315.442 2.970 30 40 DFEB CCOC(=O)C[n+]1c(C)sc2oc3ccc(OC)cc3c21 4854337 FEXYLMNDPWMUCO-UHFFFAOYSA-N 306.363 2.815 30 40 DFEB C[C@H]1[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 102713802 WKUYPBGUPZBBBB-MSMFTSAESA-N 324.315 2.800 30 40 DFEB C[C@@H]1CN(S(=O)(=O)CCCC#N)CC[C@H]1c1ccccc1 110625869 KDRIKDRSNHRBRV-GDBMZVCRSA-N 306.431 2.746 30 40 DFEB CC(=O)c1csc(NC(=O)[C@@H](C)Oc2ccccc2C#N)n1 29820951 QADHPOMDFSFSTR-SNVBAGLBSA-N 315.354 2.623 30 40 DFEB N#Cc1c(CN2CCC[C@@H]2Cn2cccn2)cn2ccccc12 69740277 QGOMRVXIPYDAEA-MRXNPFEDSA-N 305.385 2.672 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(N2CCC[C@@H](CC(N)=O)C2)c1 97096785 FDARJNNVFXGJQP-NSHDSACASA-N 311.307 2.669 30 40 DFEB C=CCOc1cc(C(=O)NCCCN(C)C)cc2occc12 72240243 BGKZRHAHBNOZHN-UHFFFAOYSA-N 302.374 2.679 30 40 DFEB COc1cccc(/C=N/Nc2ccccc2)c1O[C@H](C)C(=O)O 409239133 CAZQPYNMBXLZBF-MBNTZHJCSA-N 314.341 2.993 30 40 DFEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccccc2F)CC1 35191334 PVJIMJVUYIAZIX-KLKZIWFGSA-N 303.381 2.576 30 40 DFEB CCC(CC)CS(=O)(=O)/N=C(\O)c1ccccc1COC 79037149 CDAKZRWFGOXLOC-UHFFFAOYSA-N 313.419 2.904 30 40 DFEB CCN(C(C)=O)c1nc(/C=C/C(=O)c2nccs2)cs1 78989251 QRFFMUPUFAQAJE-SNAWJCMRSA-N 307.400 2.869 30 40 DFEB COc1cccc(C2=NO[C@H](C(=O)Nc3ccc(C#N)cc3)C2)c1 5029358 YHTFAKPZRJYQCT-KRWDZBQOSA-N 321.336 2.699 30 40 DFEB COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 5687226 JOLUJNXJECBGMI-MRXNPFEDSA-N 323.348 2.870 30 40 DFEB Cn1/c(=N/N=C/c2ccccc2C(=O)O)sc2ccccc21 12648745 ILNDGJBAJFOIBE-IUMGADTDSA-N 311.366 2.873 30 40 DFEB C=CCOc1ccccc1NC(=O)c1nc2nc(C)cc(C)n2n1 14001641 OWPZVUNOXDHJGD-UHFFFAOYSA-N 323.356 2.558 30 40 DFEB CCOC(=O)c1sc2ncc([N+](=O)[O-])cc2c1/N=C/N(C)C 4321456 KZKIKAZORQRQSW-VIZOYTHASA-N 322.346 2.603 30 40 DFEB CC(C)OP(=O)(OC(C)C)[C@@H](C(C)C)N(C)/C(N)=N/C#N 2325168 SSMBDQQPDWPTGO-LBPRGKRZSA-N 318.358 2.739 30 40 DFEB Cc1nc(-c2ccccc2)ccc1C(=O)[C@H](C#N)C(=O)NC(C)C 102051127 CXPIYXFYTITISA-INIZCTEOSA-N 321.380 2.904 30 40 DFEB COc1ccc(OC)c2c1CN(Cc1cccc(C#N)c1)C[C@H]2O 53147239 AWUIGCBQRSOPKH-MRXNPFEDSA-N 324.380 2.625 30 40 DFEB C[C@@H](OC[C@@H]1CCCO1)C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665266 IXXIGVVYKKZVGH-OCCSQVGLSA-N 319.405 2.637 30 40 DFEB Cc1nn(C)c(C)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F 2778218 REBCMCDBXXIVQZ-UHFFFAOYSA-N 321.196 2.808 30 40 DFEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccc2ccccc12 102004563 RPMKCEBYFNFOBD-UHFFFAOYSA-N 314.352 2.791 30 40 DFEB C#CCOc1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)cc1 96421948 PKOOIRDTVHJAEB-OAGGEKHMSA-N 314.385 2.634 30 40 DFEB CC(C)=C[C@H]1[C@H](/C(O)=N/S(=O)(=O)N2CCCCC2)C1(C)C 71822568 WRXMTLKNSHEAPY-QWHCGFSZSA-N 314.451 2.912 30 40 DFEB CCc1nc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)no1 72279329 QLYLLAGLVQZTQP-AWEZNQCLSA-N 300.337 2.980 30 40 DFEB CC[C@H](C)N/C(N)=N/Cc1ccc(OCc2cccnc2)cc1 72280458 QGXDOEGTRFXOEG-AWEZNQCLSA-N 312.417 2.863 30 40 DFEB CC/N=C(/NCc1cc(C)on1)N(C)Cc1cccc(OC)c1 95397078 WFQPMWCCEOZDAU-UHFFFAOYSA-N 316.405 2.589 30 40 DFEB Cc1nnc(SCc2noc(CC(C)C)n2)c(C#N)c1C 96500553 ZGFYBOJIUGJZEG-UHFFFAOYSA-N 303.391 2.839 30 40 DFEB N#CC1(C#N)[C@H]2CCCC[C@@]23OC(=N)[C@]1(C#N)[C@@H](c1ccco1)O3 5822582 VEZFHWQYKDHODL-UTJXIGIESA-N 322.324 2.788 30 40 DFEB COc1ccc(/C=N/Nc2nc(C)cc(C)n2)c(OC)c1OC 5158146 CNGPJBGFSZENPF-RQZCQDPDSA-N 316.361 2.565 30 40 DFEB Cc1ccc(S(C)(=O)=O)cc1NCc1ccc(C#N)cc1 11037856 SDRBWPYWZSQFPG-UHFFFAOYSA-N 300.383 2.882 30 40 DFEB CCc1noc(C)c1C(=O)OCCOc1ccc(C#N)cc1 12851034 WZRAUPBNFOUMKO-UHFFFAOYSA-N 300.314 2.653 30 40 DFEB COc1ccccc1[C@H]1C2=C(C[C@@H](C)CC2=O)Nc2nc(C)nn21 10339533 IVDBZRYUAOQELW-QGHHPUGFSA-N 324.384 2.863 30 40 DFEB C/C(=N\NC(N)=S)c1cc2c(ccc3ccccc32)oc1=O 13739395 RVSBXXRKYHTGAZ-GIJQJNRQSA-N 311.366 2.503 30 40 DFEB C=CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1 7895085 GVZJYNIJNFDYCJ-UHFFFAOYSA-N 320.348 2.502 30 40 DFEB C=C(C)CN1CCC(NC(=O)N[C@@H](C)CC[C@@H]2CCCO2)CC1 71879849 BALMTMATRDLJJP-RDJZCZTQSA-N 323.481 2.674 30 40 DFEB COc1cccc(/C=N\c2ccc(N3CCOCC3)cc2)c1O 13126617 KFEMFCMBGOWSRW-UYRXBGFRSA-N 312.369 2.988 30 40 DFEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(O)[C@H]3CC[C@@]21C 263597592 GYRPICHNIDQFOD-DWIKVQACSA-N 314.425 2.607 30 40 DFEB C=CCNC(=O)CSCc1cc(-c2ccc(OC)cc2)no1 32778910 PXVIAEHHPMJVPY-UHFFFAOYSA-N 318.398 2.886 30 40 DFEB Cc1ccc(CN2CCCN(c3ncccc3C#N)CC2)cc1 32869684 PCNPYLMRZMLORA-UHFFFAOYSA-N 306.413 2.974 30 40 DFEB N#CCN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 102741076 MRISYLBZBSYKTO-FHLIZLRMSA-N 314.385 2.607 30 40 DFEB CCN(CCC#N)S(=O)(=O)c1ccc(F)cc1C(F)(F)F 65626843 MZJFXFHLCUMSOK-UHFFFAOYSA-N 324.299 2.769 30 40 DFEB N#Cc1c(N)c(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12 9316379 NPKHRTCZOVPVTI-UHFFFAOYSA-N 306.281 2.532 30 40 DFEB Cc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)cc1 9358259 NLPKPAQEMLZTJU-RQZCQDPDSA-N 324.413 2.636 30 40 DFEB CC(C)[C@H]1OCC[C@H]1CNC(=O)N[C@@H](C)c1ccc(C#N)cc1 96455014 QUQSXOBMTQAGEC-RRQGHBQHSA-N 315.417 2.980 30 40 DFEB C/N=C(/NCc1ccccc1)NCc1cccc(OC)c1OC 71804088 BVVUMZLXUNYOHX-UHFFFAOYSA-N 313.401 2.569 30 40 DFEB N#Cc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)cc1C#N 72292739 LKNRKISXTVGADD-UHFFFAOYSA-N 319.320 2.730 30 40 DFEB COC(=O)c1cc(CNc2ccc([N+](=O)[O-])c(C#N)c2)oc1C 97144460 WLKTZIUWAHETTR-UHFFFAOYSA-N 315.285 2.767 30 40 DFEB C#CCNC(=O)c1ccc(NCc2cccc3cccnc23)nc1 89261806 XGFFFFGOEDXKIA-UHFFFAOYSA-N 316.364 2.605 30 40 DFEB CC(=O)C1=C(C)NN=C(C(=O)Nc2cccc(Cl)c2)S1 28527387 QECLACRRDIJKBI-UHFFFAOYSA-N 309.778 2.749 30 40 DFEB N[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O 68591413 GFJMSKLXNWMAMV-UWTATZPHSA-N 323.567 2.526 30 40 DFEB N#Cc1cc(NCc2csnn2)ccc1OCC(F)(F)F 195579089 WKJQGKWRDRTTHA-UHFFFAOYSA-N 314.292 2.963 30 40 DFEB CCC[C@H](NC(=O)Cn1ccc(C)c(C#N)c1=O)c1ccccc1 97094731 AZBHFUUXMQNRQD-KRWDZBQOSA-N 323.396 2.686 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cccc(N(C)C)c2)cc1 3529941 WJQAFLOZYMTTDD-UHFFFAOYSA-N 318.398 2.755 30 40 DFEB O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1ccccc1 100573053 KVWMEQMRMSFRBD-UKTHLTGXSA-N 310.265 2.693 30 40 DFEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1ncnc1N2 65678 OXIJSAUPPDKZHY-AWEZNQCLSA-N 300.749 2.954 30 40 DFEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccccc1O 499604 QZFMDCOJELCUHY-VXLYETTFSA-N 318.336 2.774 30 40 DFEB C#CCNC(=O)[C@@H](C)Nc1ccc(N(C)Cc2ccccc2)cc1 56205343 PAYMXMCNNRFOOR-MRXNPFEDSA-N 321.424 2.873 30 40 DFEB Cc1ccc(C)n1-c1ccc(CNC(=O)CSCC#N)cc1 57250661 RWLVXRAXNTTXGR-UHFFFAOYSA-N 313.426 2.967 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1Cl 12889904 BIBATPFGQPOGII-VXGBXAGGSA-N 304.733 2.817 30 40 DFEB N#Cc1ccccc1N1CCCN(C(=O)C[C@H]2C=CCC2)CC1 46849962 XOBXFGXUISCJAM-INIZCTEOSA-N 309.413 2.953 30 40 DFEB C=CCNC(=O)CSc1nnc(Nc2ccccc2F)s1 3579963 ZPLXUAATGYJIQD-UHFFFAOYSA-N 324.406 2.815 30 40 DFEB C#CCOc1cc(F)ccc1NC(=O)N(CCC#N)C1CC1 76081867 LGAGQOMBTODGAY-UHFFFAOYSA-N 301.321 2.748 30 40 DFEB CO/N=C(/C(=O)O)c1ccccc1COc1ccc(O)cc1C 77300554 HEMVDCDJEKCCCZ-FBMGVBCBSA-N 315.325 2.715 30 40 DFEB in-vitro N#Cc1cncc(N2CCCC[C@H]2c2nc3ccccc3[nH]2)n1 578758207 ZNCJVBRGJWVFRC-HNNXBMFYSA-N 304.357 2.956 30 40 DFEB Cc1cc(=O)[nH]c(SCC(=O)c2ccc(F)cc2)c1C#N 5401587 JAIIWPPZTGBSIB-UHFFFAOYSA-N 302.330 2.669 30 40 DFEB N#Cc1ccc(N2CC[C@@H](COc3ccc(C4CC4)nn3)C2)cn1 1888846783 QPFMXEOLZWROGN-CYBMUJFWSA-N 321.384 2.526 30 40 DFEB O=C(/C=C1/NCCc2cc3c(cc21)OCCCO3)c1cccnc1 101039361 GOYVBRARPKDAJK-LFIBNONCSA-N 322.364 2.612 30 40 DFEB biogenic CN(C)CCNc1oc(/C=C/c2ccc(F)cc2)nc1C#N 20446634 PJRRBFUXSNGDJM-VMPITWQZSA-N 300.337 2.829 30 40 DFEB N#Cc1cccnc1NCc1ccc(N2CCC(CO)CC2)cc1 52446559 PUYQZTAPOCGBOQ-UHFFFAOYSA-N 322.412 2.774 30 40 DFEB Cc1csc(N2CCCN(C(=O)C3(C#N)CCCC3)CC2)n1 56362437 OVHYKQPMTABHLV-UHFFFAOYSA-N 318.446 2.574 30 40 DFEB CN(CCc1cccs1)C(=O)Nc1ccn(CCCC#N)n1 95403979 VESJURIOUSUEMO-UHFFFAOYSA-N 317.418 2.955 30 40 DFEB C=CCOc1ccc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])cc1 343044897 ZJEATBVYESJDOL-YVMONPNESA-N 315.285 2.531 30 40 DFEB CCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1CC 256054559 WUIPTBIDHOAETN-UHFFFAOYSA-N 300.211 2.918 30 40 DFEB CN1c2ccccc2C(C)(C)[C@]12Cc1c(N)ncc(C#N)c1N2 5390156 ZELSBLUILZTHFW-SFHVURJKSA-N 305.385 2.627 30 40 DFEB CN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc(C#N)cc1 29391195 KOQQMGFPZGIAJA-QGZVFWFLSA-N 312.394 2.866 30 40 DFEB Cc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1O 3147999 GIZXNAQGPNDVHX-VIZOYTHASA-N 317.257 2.973 30 40 DFEB C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CCC(=O)O2 8616831 HRUQCNZVKJAMRO-IIHGSDOXSA-N 316.397 2.561 30 40 DFEB COc1ccc2c(c1)CN(C(=O)COc1ccc(C#N)cc1)CC2 57407906 RNMDGODMQPMAAO-UHFFFAOYSA-N 322.364 2.531 30 40 DFEB C=CCNC(=O)c1cc(Br)ccc1OC(F)F 2791369 UYAAJMMOKYHYPB-UHFFFAOYSA-N 306.106 2.966 30 40 DFEB C=CCN(CC=C)C(=O)COc1c(OC)cc(C=C)cc1OC 72302603 XWMSWZUSDNAWFD-UHFFFAOYSA-N 317.385 2.926 30 40 DFEB NC(N)=N/N=C/c1cccc(OCc2ccccc2Cl)c1 4575206 MQBKVBXKUVYDIC-DJKKODMXSA-N 302.765 2.526 30 40 DFEB COCc1cc(C)n(Cc2cccc(Cl)c2)c(=O)c1C#N 408608868 XBMMIZQZSKDEQO-UHFFFAOYSA-N 302.761 2.877 30 40 DFEB N#C[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C1CCCCC1 97237125 MAMOFXMLINMUBP-GFCCVEGCSA-N 303.318 2.503 30 40 DFEB CC(=O)C1=C(C)NN=C(C(=O)Nc2ccc(Cl)cc2)S1 28527430 NOPIGLDQGFUFEU-UHFFFAOYSA-N 309.778 2.749 30 40 DFEB CCc1ccc(CNC(=O)COC(=O)c2ccc(C#N)cc2)cc1 67197854 RZSLVSSJRVGPNP-UHFFFAOYSA-N 322.364 2.594 30 40 DFEB CCOc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1 31719685 DZMMCFCCKBVHIX-ATVHPVEESA-N 318.398 2.706 30 40 DFEB N#Cc1ccc(F)cc1COc1cc(CO)ccc1[N+](=O)[O-] 330033164 WRCXYNAFJKQJCV-UHFFFAOYSA-N 302.261 2.677 30 40 DFEB COc1ccc(C[C@H]2CCCCN2c2cc(C#N)ncn2)cc1 585140271 BJUOBDXDZCMYFG-MRXNPFEDSA-N 308.385 2.958 30 40 DFEB COc1ccccc1N/N=C(\C#N)c1nc2ccccc2n1C 4235639 FDUZBWICINBYKS-KGENOOAVSA-N 305.341 2.922 30 40 DFEB CN1C(=O)/C(=N/Nc2ccc(Cl)cc2)c2ccccc2C1=O 100326994 HRQQMKGYDJPTPR-XMHGGMMESA-N 313.744 2.768 30 40 DFEB C[C@]1(C(=O)Nc2cccc(C#N)c2)Cc2ccccc2C(=O)O1 10031128 WTTZGAVEWBOFKH-GOSISDBHSA-N 306.321 2.669 30 40 DFEB CCOc1ncccc1C(=O)OCCOc1ccc(C#N)cc1 49573788 XCGHPIDXJBCTBU-UHFFFAOYSA-N 312.325 2.588 30 40 DFEB C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2Cl)n1N 4313917 ODEPZEFCPRXSRM-LURJTMIESA-N 314.201 2.970 30 40 DFEB C#CCOc1ccccc1CN(C)C(=O)[C@@H]1CCCc2[nH]ncc21 95411677 FYIXNUZGGXHMEO-OAHLLOKOSA-N 323.396 2.500 30 40 DFEB COCCNC(=S)NN=C(c1ccccc1)c1ccccc1 7062158 VPTQAFULZYILIE-UHFFFAOYSA-N 313.426 2.550 30 40 DFEB C=CCO[C@@H](C)C(=O)Nc1nc(-c2cccc(OC)c2)ns1 69452092 VMOUSLMDWQYLBR-JTQLQIEISA-N 319.386 2.743 30 40 DFEB COCc1cc(C)n(Cc2ccccc2Cl)c(=O)c1C#N 408606098 NYHIKORKTOHQFD-UHFFFAOYSA-N 302.761 2.877 30 40 DFEB COc1ccc(Cl)cc1/N=C/c1ccc(OCC(N)=O)cc1 408962652 IYNWSNWWLXIDHK-DJKKODMXSA-N 318.760 2.963 30 40 DFEB C#C[C@@H]1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1 521396750 SFDXOHUUQIWFCO-GFCCVEGCSA-N 319.788 2.987 30 40 DFEB N#Cc1nccnc1NC[C@H](O)c1c(Cl)cccc1Cl 77237420 DIGAMVRJJFNVQB-NSHDSACASA-N 309.156 2.801 30 40 DFEB CCc1c(C(=O)Nc2cccc(C#N)c2)cnn1-c1ccccn1 46083327 MYGCOYLNSHBYKL-UHFFFAOYSA-N 317.352 2.954 30 40 DFEB N#Cc1ccc(OCCn2ncc(Cl)c(Cl)c2=O)cc1 10284681 PEGYJOVFZVDTGC-UHFFFAOYSA-N 310.140 2.501 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c1 189800 UNPIZYIPGWCXKH-LFIBNONCSA-N 309.774 2.695 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(OC(F)F)cc1 40461007 GSMWKTSCDZACNL-OAHLLOKOSA-N 311.332 2.754 30 40 DFEB CN(C)/C=C/C(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1 143050 ICVMMSHWXIIREX-OUKQBFOZSA-N 315.394 2.777 30 40 DFEB Cc1ocnc1C(=O)[C@@H](C#N)C(=O)Nc1ccc(F)c(Cl)c1 105758088 VBDYQMNHIDSBSC-SECBINFHSA-N 321.695 2.737 30 40 DFEB CCOc1c(Cl)cccc1NCC(=O)N[C@](C)(C#N)C1CC1 58137422 UBNRJYIWNFWZCU-MRXNPFEDSA-N 321.808 2.959 30 40 DFEB C[C@@H](NC[C@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 12979839 YFCHWKOTJRPCOQ-DYVFJYSZSA-N 314.360 2.788 30 40 DFEB CCNC(=S)N/N=C/c1c(Cl)nn(-c2ccccc2)c1C 5868347 LQYSIEJSCRVEOF-RQZCQDPDSA-N 321.837 2.652 30 40 DFEB C#CCOc1ccc(NC(=O)N(C)[C@H]2CCN(C)[C@@H](C)C2)cc1 96434751 IKTLSZDSUUJPLZ-HOCLYGCPSA-N 315.417 2.645 30 40 DFEB CCc1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 7615864 RBEXHLLPUQZXDS-UHFFFAOYSA-N 309.369 2.538 30 40 DFEB Cc1cc(C)c(OCC(=O)Nc2[nH]ncc2C#N)c(Cl)c1 72260305 GJSUXDOMCPACTB-UHFFFAOYSA-N 304.737 2.569 30 40 DFEB CN(CC#N)S(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1 95939307 PFRRASNULHVELZ-UHFFFAOYSA-N 323.443 2.738 30 40 DFEB COc1cccc(/C=N/Nc2ccccc2)c1O[C@@H](C)C(=O)O 409239130 CAZQPYNMBXLZBF-HWQJWEFDSA-N 314.341 2.993 30 40 DFEB COC(=O)c1ccc(NC(=S)N/N=C\c2cccs2)cc1 32109263 AHQTVQVTCJZPMR-DHDCSXOGSA-N 319.411 2.855 30 40 DFEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)C1 225867541 LOXPAMLTVIZZEA-NFAWXSAZSA-N 302.422 2.603 30 40 DFEB C=CC[C@H](CC)NC(=O)N[C@@H](c1cnn(C)c1)C(F)(F)F 281900270 IANKKVNEMNUHME-QWRGUYRKSA-N 304.316 2.677 30 40 DFEB CN(CC(=O)NC1CCCCCCC1)c1ccc(C#N)cn1 58427574 JRMBEOWJOZLJGF-UHFFFAOYSA-N 300.406 2.619 30 40 DFEB CCN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2ccccc21 207084506 QKUIXBYPXKTRTE-XDJHFCHBSA-N 324.409 2.744 30 40 DFEB N#Cc1cccc(NC(=O)Nc2ccn(Cc3cccnc3)n2)c1 58186498 LVILBGKPZVPPAM-UHFFFAOYSA-N 318.340 2.842 30 40 DFEB N#Cc1cnc(NCCc2ccc(Br)s2)cn1 95941837 AUPYHWNVVJMWHY-UHFFFAOYSA-N 309.192 2.827 30 40 DFEB Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cl)c(C#N)c1 10514991 XXUJEIQCIHMTCY-UHFFFAOYSA-N 311.750 2.617 30 40 DFEB C=CCN1CCCC12CCN(C(=O)c1cc(F)ncc1F)CC2 2055819385 ALIAIUFIJCCLHG-UHFFFAOYSA-N 321.371 2.616 30 40 DFEB N#C[C@@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCCCC1 103502482 KRCXQZYDKXAVHO-PPYMECGQSA-N 300.333 2.560 30 40 DFEB CCC1=[N+](CC(=O)c2ccc(OC)cc2)CCn2c(C)ccc21 2294247 UYROMDDCNHQBFP-UHFFFAOYSA-N 311.405 2.913 30 40 DFEB O=C(O)C(CCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O 2386469 CGCPPBXAEGMASM-UHFFFAOYSA-N 314.153 2.775 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)CCOCC(C)C)s1 48518262 XXVQQDLCPPWXQC-UHFFFAOYSA-N 305.421 2.764 30 40 DFEB C=CCOC(=O)/C(=C/c1cccnc1)NC(=O)c1ccccc1 38151027 ZTEZGPNBRHJGGS-VBKFSLOCSA-N 308.337 2.582 30 40 DFEB C[C@H]1C(c2cccs2)=[N+]([O-])[C@](C)(C(=O)c2cccs2)N1O 5477620 APRFEXFDNANUOU-LKFCYVNXSA-N 322.411 2.801 30 40 DFEB Cc1nnc(NC[C@@H](c2cccs2)N(C)C)c(C#N)c1C 95947961 RQFCVNCSCJMEDI-ZDUSSCGKSA-N 301.419 2.741 30 40 DFEB N#Cc1ccc(F)cc1CSCC(=O)Nc1ccccn1 95965678 BHGXHXIXIOUEEJ-UHFFFAOYSA-N 301.346 2.964 30 40 DFEB N#Cc1cccc(-c2ncnn2Cc2nc(-c3ccco3)no2)c1 79012804 XQAOLSVLVFVDSO-UHFFFAOYSA-N 318.296 2.508 30 40 DFEB COc1cc(C)cc(C(=O)N(CCC#N)Cc2ccco2)c1O 94074066 NRUVDMSPINGGSC-UHFFFAOYSA-N 314.341 2.858 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)[C@@H]1CC=CCC1)C2 253374282 LVLXDVFXLQONDM-ZHALLVOQSA-N 319.445 2.943 30 40 DFEB Cn1c(=O)c(COc2ccccc2C#N)nc2cc(F)ccc21 97201202 WFKWUNWDWXWQHT-UHFFFAOYSA-N 309.300 2.523 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1ccco1 12409821 YHUYNCCQJRQCJQ-LBPRGKRZSA-N 300.318 2.885 30 40 DFEB CC(C)CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 12868635 YUFQSWDIQSOHMA-GJWPJNNNSA-N 321.461 2.759 30 40 DFEB biogenic COC(=O)[C@H](C#N)C(=O)c1cc(C)n(Cc2ccccc2)c1C 103555867 NQSPPZIOGCVYHR-MRXNPFEDSA-N 310.353 2.649 30 40 DFEB Cc1nnc(NCCOc2ccc3c(c2)CCC3)c(C#N)c1C 54837707 IBNPHVNIIVBCFR-UHFFFAOYSA-N 308.385 2.945 30 40 DFEB C[C@H]1CCCN(C[C@H](C)NC(=O)Nc2cccc(C#N)c2)C1 106138010 FPWGMJQFHGZLAC-KBPBESRZSA-N 300.406 2.800 30 40 DFEB Cc1nn(Cc2ccccc2Br)c(=O)c(C#N)c1C 7384672 NAPSYNNFIFVGCI-UHFFFAOYSA-N 318.174 2.543 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)CCc1ccccc1 3219243 IUCFFYCZJVQQEG-UHFFFAOYSA-N 308.337 2.673 30 40 DFEB CCN(CC)c1ccc(CNC(=O)N2CCC(C#N)CC2)cc1 58245422 SOUVBCUHGZHLDQ-UHFFFAOYSA-N 314.433 2.978 30 40 DFEB C=CCNc1ncc(C(=O)Nc2nccn2CC(C)C)s1 95429484 KJGBANHZUXGKER-UHFFFAOYSA-N 305.407 2.846 30 40 DFEB C[C@H]1C(=O)N(Cc2cccc(C#N)c2)C(=O)N1c1ccccc1 14171659 DOEOLFCASGBNJQ-ZDUSSCGKSA-N 305.337 2.916 30 40 DFEB C[C@@]12CCC[C@H]1[C@@H]1C[C@H](O)C3=CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 118932319 HLMXXXIMYKQBGB-LJFFTOKASA-N 304.430 2.850 30 40 DFEB COCCOc1cccc(C(=O)[C@@H](C#N)c2nc(C)cs2)c1 66504304 DQZAUOXQTXKBFL-CQSZACIVSA-N 316.382 2.967 30 40 DFEB CN(CC#N)C(=O)COc1ccccc1OCc1ccccc1 71886406 GZRNHFOOHNNDFE-UHFFFAOYSA-N 310.353 2.626 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)CC[C@@H](O)[C@@H]12 118929341 NGLDPSIPCZPWNW-LUMDGCDRSA-N 304.430 2.850 30 40 DFEB Cc1cc(Cl)ccc1S(=O)(=O)Nc1ncccc1C#N 97101384 XHDYMDCRYDIHCH-UHFFFAOYSA-N 307.762 2.716 30 40 DFEB CN(C)C(=O)[C@@H]1CCCN1c1ccc(C#N)c(C(F)(F)F)c1 96453289 PDKPWCIKZRYVTI-ZDUSSCGKSA-N 311.307 2.634 30 40 DFEB N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1 96103808 MEDLHXNJCIBFNL-UHFFFAOYSA-N 322.393 2.913 30 40 DFEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(C#N)n(C)c1C 32745434 MTCKEKGQHOJXJN-QGZVFWFLSA-N 306.369 2.958 30 40 DFEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccccc1F 499879 WZHWHXPZUPAZSD-AWQFTUOYSA-N 306.300 2.899 30 40 DFEB CCNC(=S)N/N=C/c1ccc(N2CCCCC2)cc1C 6026500 AWHDLMLZWXIWKW-LDADJPATSA-N 304.463 2.803 30 40 DFEB Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)c(C)c1C 7384984 JPCSDPJGZUTJPS-UHFFFAOYSA-N 323.396 2.848 30 40 DFEB N#Cc1ccccc1COC(=O)CCc1ccc2c(c1)OCO2 12452996 XNSMJFGFMNFPCF-UHFFFAOYSA-N 309.321 2.963 30 40 DFEB Cc1nc(SCC(=O)CC(=O)OC(C)C)c(C#N)c(C)c1C 17440263 QHLQHSHKENPABH-UHFFFAOYSA-N 320.414 2.881 30 40 DFEB O=C1N/C(=N/N=C\c2cccs2)S[C@@H]1Cc1ccccc1 19370526 WFPGZVGOMMUMII-YDRQLGOLSA-N 315.423 2.912 30 40 DFEB Cc1nn(CN(C)Cc2cccc(C#N)c2)c(=O)c2ccccc12 25478381 AMRCCZFOMJZNTI-UHFFFAOYSA-N 318.380 2.666 30 40 DFEB COc1ccc(OC)c2c1CN(Cc1ccccc1C#N)C[C@H]2O 26156148 AZDAFHMOYIBMNW-MRXNPFEDSA-N 324.380 2.625 30 40 DFEB C=CCNC[C@H](O)COCC(c1ccccc1)c1ccccc1 41690172 ASNMIUBNZIOBSZ-IBGZPJMESA-N 311.425 2.972 30 40 DFEB C[C@@H]1CN(c2ccc(CNc3ccc(C#N)cn3)cn2)C[C@@H](C)O1 48356402 AMBJQJHRKYTADH-ZIAGYGMSSA-N 323.400 2.574 30 40 DFEB N#Cc1cccnc1N1CCCN(C(=O)CC2CCCC2)CC1 48364973 SRBMGTBNPTVVCK-UHFFFAOYSA-N 312.417 2.572 30 40 DFEB C=CCO[C@H](C)C(=O)NCc1ccc(OCC(F)(F)F)cc1 71831399 ILSPRSSJTZFCAB-LLVKDONJSA-N 317.307 2.835 30 40 DFEB CC[C@@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1cccc(C#N)c1 89949011 KBOIDTRNFPELAF-SJLPKXTDSA-N 311.429 2.685 30 40 DFEB N#Cc1ccccc1NC(=O)[C@@H]1CCCN(CC(F)(F)F)C1 91843750 OJRKVFDTQMOCEC-GFCCVEGCSA-N 311.307 2.771 30 40 DFEB CC/N=C(/NCCC(=O)NC(C)(C)C)N[C@H](C)c1ccc(C)o1 95397532 LSKCSACDDZUAKZ-CYBMUJFWSA-N 322.453 2.509 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccs1)C2 96056926 QXGOVENYAFVZLT-DOTOQJQBSA-N 321.442 2.962 30 40 DFEB CCCCCCCCS(=O)(=O)NCCCCCC(=O)O 100922043 BDDNHEZSPITCOF-UHFFFAOYSA-N 307.456 2.911 30 40 DFEB CC1(C)C/C(=N/O)[C@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 102682649 RPUNRBFUGUBOBN-BZDXGLJRSA-N 321.377 2.625 30 40 DFEB CC/N=C1/S/C(=C/c2ccc(C(=O)O)cc2)C(=O)N1CC 103439044 HPBMOCKZRVMJFE-JDHQLRNLSA-N 304.371 2.697 30 40 DFEB CC(C)O[C@H](COS(C)(=O)=O)Cc1ccc(Cl)cc1 165599902 QDZQTMHPCZSFJX-ZDUSSCGKSA-N 306.811 2.652 30 40 DFEB C#CCn1cc(CN(C)C(=O)c2cccc(Cl)c2C)cn1 225594883 WLGMZAKQBZNDEI-UHFFFAOYSA-N 301.777 2.750 30 40 DFEB C#Cc1ccc([C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)OC)cc1 242592367 ORPNCHFOKMFFCL-KBXCAEBGSA-N 315.369 2.592 30 40 DFEB CC(C)=NN(Cc1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 575421385 PONGGSURHPGFDN-ZDUSSCGKSA-N 314.838 2.725 30 40 DFEB Cc1cc([C@@H](C#N)C(=O)c2cnc3n2[C@H](C)CCC3)nc(C)n1 585140734 JBTSSFRKQMNUPI-DGCLKSJQSA-N 309.373 2.677 30 40 DFEB COc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2cc1F 1565504658 KCDSWAUVPZUTCE-UHFFFAOYSA-N 303.142 2.682 30 40 DFEB CC(=O)O[C@@H](C(=O)NC1CCCCC1)c1ccc(C#N)cc1 1345058 HOPMVEQCMJSHRY-MRXNPFEDSA-N 300.358 2.611 30 40 DFEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)C3CC3)ccc21 8958746 CAYFAESTDQGKKA-UHFFFAOYSA-N 314.385 2.973 30 40 DFEB N#CCCN(Cc1ccccc1)CN1C(=O)c2ccccc2C1=O 20230644 QTPAMLKCDBDOEX-UHFFFAOYSA-N 319.364 2.656 30 40 DFEB Cc1cccc(N(CCC#N)S(=O)(=O)c2cnc(C)s2)c1 95437181 DBOXBNKXKHFYGM-UHFFFAOYSA-N 321.427 2.869 30 40 DFEB CCS[C@@H]1CC[C@H](N(C)CC(=O)N[C@@](C)(C#N)C(C)C)C1 96441712 NUYVRXUXXPDSAB-LZWOXQAQSA-N 311.495 2.647 30 40 DFEB CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 71870480 WSJUVOHQGAGVQE-ROUUACIJSA-N 311.429 2.576 30 40 DFEB Cc1ccc(S(=O)(=O)OCC(F)(F)F)c2cccnc12 71848818 LUHQKOYIRDGODH-UHFFFAOYSA-N 305.277 2.811 30 40 DFEB COc1ccc(CCC(=O)N(CCC#N)C(C)C)cc1OC 69462567 QOWBQSHVZDZURN-UHFFFAOYSA-N 304.390 2.787 30 40 DFEB C=CCNS(=O)(=O)c1ccc(Cl)c(OCCCC)c1 30768823 DLUTVRFTYAAOJD-UHFFFAOYSA-N 303.811 2.983 30 40 DFEB COc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218093761 HUAYICMMBVPYAJ-ZACQAIPSSA-N 313.378 2.775 30 40 DFEB Cc1nc(C)c(-c2nnc(/N=C(\O)c3snnc3C)o2)s1 49029319 YXPJXCAIDMYPEC-UHFFFAOYSA-N 322.375 2.606 30 40 DFEB C[C@H](Nc1cnn(C(C)(C)C)c1)C(=O)Nc1ccccc1C#N 97377252 MTAOCWLUDBHNEV-LBPRGKRZSA-N 311.389 2.949 30 40 DFEB COC(=O)c1ccccc1/N=C/C(Cl)=C(/Cl)C(=O)O 17060303 ODIYBWWTIRBXNY-HEWNGECSSA-N 302.113 2.949 30 40 DFEB CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1 13494440 HIBNAPUXIOSFGH-GHXNOFRVSA-N 313.265 2.667 30 40 DFEB N#Cc1cccc(C(=O)N2CC(n3cnc4ccccc43)C2)c1 1775974699 ZSIWNFFYNIFUFL-UHFFFAOYSA-N 302.337 2.605 30 40 DFEB Cc1cccc(-n2c(C)cc(/C(O)=N/S(C)(=O)=O)c2C)c1 40129809 SXDURDLTGHXLMD-UHFFFAOYSA-N 306.387 2.667 30 40 DFEB CC1=C(/N=C/c2ccc(N(C)C)cc2)[C@H](N)N(c2ccccc2)N1 51330066 OEYXJJGMBLUNNF-DBRLUCFCSA-N 321.428 2.713 30 40 DFEB C#CC(C)(C)OC(=O)[C@@H]1[C@@H](C(=O)OCC(=C)Cl)[C@@H]2C=C[C@H]1C2 1025678 FPSHTZYXFHJOHF-RFGFWPKPSA-N 322.788 2.675 30 40 DFEB N#Cc1cc(Cl)ccc1NC[C@H](CO)Cc1ccccn1 79021834 XQTGZWODIJBULC-GFCCVEGCSA-N 301.777 2.870 30 40 DFEB CC/N=C(/NCCc1csc(C(C)C)n1)NC[C@H]1CCCO1 75611775 JTNDOIJVUXREGT-CQSZACIVSA-N 324.494 2.543 30 40 DFEB CN(c1c(F)cccc1F)S(=O)(=O)c1ccc(C#N)cc1 58245935 GLQBIWYPDQXVOD-UHFFFAOYSA-N 308.309 2.662 30 40 DFEB N#Cc1ccccc1N1CCCN(C(=O)C[C@@H]2C=CCC2)CC1 46849965 XOBXFGXUISCJAM-MRXNPFEDSA-N 309.413 2.953 30 40 DFEB N#C[C@H](OC(=O)c1ccc(Br)cc1)[C@@H]1CCOC1 96013296 PZLFFNITBITHDN-PWSUYJOCSA-N 310.147 2.535 30 40 DFEB CC[C@H](C)NC(=O)CCC(=O)N(CCC#N)c1ccccc1 65494643 XXBUHNJFOYNEJO-AWEZNQCLSA-N 301.390 2.628 30 40 DFEB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1 14254952 YUYDWCRTKYPQIS-ZDUSSCGKSA-N 323.352 2.812 30 40 DFEB CN(C)C1CCN(c2cc(Br)ccc2C#N)CC1 95081335 XQZYVYQRTYYVLL-UHFFFAOYSA-N 308.223 2.851 30 40 DFEB C#Cc1cccc(N(Cc2cccs2)C(=O)c2cnnn2C)c1 225581522 ASSIZXBISIRMJJ-UHFFFAOYSA-N 322.393 2.705 30 40 DFEB C=CC[C@H](CC)NC(=O)N[C@H]1CC[C@@H](C(=O)N2CCCCC2)C1 252484207 FRKORUGFMQWRLL-PMPSAXMXSA-N 321.465 2.822 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(C(C)=O)c(C)c1 154610404 HXLRGTPFGPMTHB-UHFFFAOYSA-N 302.374 2.561 30 40 DFEB C=C1CCC(NS(=O)(=O)c2ccc(-n3cccn3)cc2)CC1 618256157 DPDPPJSAMDZIGI-UHFFFAOYSA-N 317.414 2.649 30 40 DFEB CN1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1 563231 WFUZYBMJDGNMEA-UHFFFAOYSA-N 311.410 2.789 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)c1 102148489 RTGYGTWSEHGLHN-AEGPPILISA-N 312.369 2.866 30 40 DFEB C#CCOc1cc(CNC(=O)N(C)CC2CCC2)ccc1OC 72277851 LHLVSELMYZKHIB-UHFFFAOYSA-N 316.401 2.649 30 40 DFEB CN(C)/C(N)=N/Cc1ccc(OCc2ccccc2F)cc1 184817640 HEMHDFDHTKTJHL-UHFFFAOYSA-N 301.365 2.781 30 40 DFEB Cc1ccc(NC[C@@H]2CCN(c3nnc(C)c(C)c3C#N)C2)nc1 97200963 CIJMIMSSQHWFNH-HNNXBMFYSA-N 322.416 2.607 30 40 DFEB C=C(Br)CNC(=O)c1cnn(Cc2ccccc2)c1 49281037 JLKONULBLODLKA-UHFFFAOYSA-N 320.190 2.570 30 40 DFEB O=C(Cc1ccccc1)NC/C=N/OC(=O)Nc1ccccc1 6474853 PVAVYTUXKICBBS-XDHOZWIPSA-N 311.341 2.580 30 40 DFEB Cc1ccc2nc(C3=C(N)N(c4ccccc4)CC3=O)[nH]c2c1 8844112 BPWOCXBGDJCNAB-UHFFFAOYSA-N 304.353 2.588 30 40 DFEB N#C[C@@H](C(=O)/C=C/c1cccc(Cl)c1)C(=O)N1CCCC1 103502654 BYPOFPLFFQYSST-UZYOAWRESA-N 302.761 2.684 30 40 DFEB Cc1cc(S(=O)(=O)/N=C(\O)c2csnc2C)c(C)s1 97138756 LZCVINAOIDIOQE-UHFFFAOYSA-N 316.429 2.823 30 40 DFEB C/C(CC(=O)Nc1ccc(Cl)c(Cl)c1)=N\NC(N)=S 4904353 XCICCEPDNVVCFU-OMCISZLKSA-N 319.217 2.531 30 40 DFEB aggregator COc1ccc(C2=N/C(=C\c3cccc(C#N)c3)C(=O)O2)cc1 12886393 MPTSJOJBBCWNQH-YBEGLDIGSA-N 304.305 2.911 30 40 DFEB N#CCC(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1 3443632 BLMPBWZGCUZVQZ-UHFFFAOYSA-N 321.380 2.901 30 40 DFEB CCOCCC/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1F 49135752 ILFJFOGURPVKFS-UHFFFAOYSA-N 323.773 2.941 30 40 DFEB CC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2C(F)(F)F)C1 89954665 TWPHDENVVWUTMQ-LBPRGKRZSA-N 311.307 2.682 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCCCCC3)o2)C1=O 409130585 IFHSVWYURMLJDY-WYMLVPIESA-N 315.373 2.739 30 40 DFEB C[C@@H](C1CC1)n1nccc1NC(=O)Cc1ccc(OCC#N)cc1 78875660 QKUAPHKYPDDXFA-ZDUSSCGKSA-N 324.384 2.938 30 40 DFEB CC[C@@H](CC#N)NC(=O)Nc1cc(F)ccc1-n1cccn1 97096703 HFWCAXRKJXBVRX-LBPRGKRZSA-N 301.325 2.825 30 40 DFEB Cc1ccc(-n2nnc(C#N)c2-c2ccc3c(c2)OCO3)cc1 62248036 IHAWYYHOPKAMMR-UHFFFAOYSA-N 304.309 2.843 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1csc(C)n1)C2 1565554478 SJJWLBXDWQQXED-MRXNPFEDSA-N 305.447 2.708 30 40 DFEB O=C1CCCC2=C1[C@@H](c1ccccc1Cl)n1ncnc1N2 66978 ZPKHOHZLBGFZIR-CQSZACIVSA-N 300.749 2.954 30 40 DFEB C[C@H]1CN(c2oc(-c3ccc(F)cc3)nc2C#N)C[C@H](C)O1 38099 SKXWAJUKZQNPOE-QWRGUYRKSA-N 301.321 2.966 30 40 DFEB Cc1ccc(S(=O)(=O)OCCn2cnc3ccccc32)cc1 2518762 MBPAOMCPAWLDPJ-UHFFFAOYSA-N 316.382 2.750 30 40 DFEB CCN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cccc(CC#N)c1 106779498 ZZSVVAPLSOEUIW-ZWKOTPCHSA-N 311.429 2.842 30 40 DFEB COc1ccc(/C(C)=N/Nc2nc(C)cc(C)n2)cc1OC 6672227 HFBRZQLJLADKSE-XDHOZWIPSA-N 300.362 2.947 30 40 DFEB N/C(=N\C[C@H]1CCN(CCc2ccccc2)C1)Nc1ccccc1 58411506 KYBHLOCEZHPNIJ-GOSISDBHSA-N 322.456 2.978 30 40 DFEB N#Cc1cccnc1NCCOC(=O)c1cccc2ncccc12 95463427 NWXKLFLMWJNJNH-UHFFFAOYSA-N 318.336 2.770 30 40 DFEB Cc1ccc(F)c(-n2nnnc2COc2ccccc2C#N)c1 69433528 IEAIIQOXKKWFEW-UHFFFAOYSA-N 309.304 2.561 30 40 DFEB C=C[C@H](C)NC(=O)[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C 95993929 DYLSVOAYUDSKTO-IUCAKERBSA-N 303.328 2.856 30 40 DFEB NC(=O)Cn1cc(/C=N/c2ccc(C(=O)O)cc2)c2ccccc21 409384394 ATNAJRAGDHJZJC-AWQFTUOYSA-N 321.336 2.575 30 40 DFEB C=CCOc1ccc(NC(=O)C(=O)NCc2ccc(C)cc2)cc1 408708760 MEWZIEAXMDNQQT-UHFFFAOYSA-N 324.380 2.815 30 40 DFEB C/C(=N/Nc1nn2cnnc2c2ccccc12)c1ccccc1O 100819682 DKSLRAZTISZLPP-ODLFYWEKSA-N 318.340 2.819 30 40 DFEB COCc1cc(C)nc(Sc2ncccc2[N+](=O)[O-])c1C#N 4414050 CHZGKUQKNLHIFW-UHFFFAOYSA-N 316.342 2.863 30 40 DFEB C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C#N)c1 5869700 JSKNVIJWVJGQQO-LLVKDONJSA-N 311.297 2.872 30 40 DFEB COc1ccc(O)c(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1 7890789 KYCGCCVXZGXIMP-LICLKQGHSA-N 300.314 2.935 30 40 DFEB O=C(O)[C@@H]1CS[C@H](c2ccc(C#Cc3ccccc3)cc2)N1 9189884 FMMCEXVCWYTNEH-DLBZAZTESA-N 309.390 2.875 30 40 DFEB N#Cc1ccc(OCC(=O)c2cc3c(cc2F)NC(=O)CC3)cc1 42127406 QCYNYKBQWCIREH-UHFFFAOYSA-N 324.311 2.844 30 40 DFEB C[C@@H](CC#N)NC(=O)c1cc2ccc(Br)cc2[nH]1 69841714 KLASLEQTNFFBJA-QMMMGPOBSA-N 306.163 2.962 30 40 DFEB C=CCNC(=O)Nc1ccc2c(c1)CCN2C(=O)c1ccoc1 71854014 RESDUFDKYNFLCS-UHFFFAOYSA-N 311.341 2.790 30 40 DFEB N#Cc1cc(F)ccc1N1CCC(CC(=O)N2CCCC2)CC1 71893825 HVNZZAGTRIBISM-UHFFFAOYSA-N 315.392 2.926 30 40 DFEB CCCN(C)C[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C1 72304800 MCCDZOGYKIEDPT-OAHLLOKOSA-N 300.406 2.754 30 40 DFEB CCN(CC#N)C(=O)c1cc2ccccc2nc1N1CCCC1 76140164 XXLKCODRDAHDGJ-UHFFFAOYSA-N 308.385 2.821 30 40 DFEB C=CCN/C(=N/C)NCc1ccc(Oc2cccnc2)c(F)c1 95350539 MSCQJBHMAZZMTD-UHFFFAOYSA-N 314.364 2.864 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(CCN1CCCCC1)C2 96065032 BVYKXXWHWQIMRL-OALUTQOASA-N 322.493 2.546 30 40 DFEB CC[C@H]1CCCCN1c1nn(-c2ccc(OC)cc2)nc1C#N 256049143 YJXAYZJUQHNMPZ-ZDUSSCGKSA-N 311.389 2.916 30 40 DFEB N#Cc1cnc(NC[C@@H](O)COc2ccc(F)cc2)c(Cl)c1 65553304 BKZQOTJOFCMPNX-GFCCVEGCSA-N 321.739 2.598 30 40 DFEB CCOC(=O)/C(C)=C(\C(=O)OCC)C1=C(O)CC(C)(C)CC1=O 6594566 UUKSDFLZGNZACL-RAXLEYEMSA-N 324.373 2.630 30 40 DFEB CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O 17054645 AVZRVMYTEIGJAR-BMRADRMJSA-N 318.398 2.793 30 40 DFEB C=CCOc1ccc(CN[C@H]2CCc3ncnn3C2)cc1Cl 69491592 QZMWFQLSRQHPTM-ZDUSSCGKSA-N 318.808 2.601 30 40 DFEB C[C@](C#N)(NC(=O)CNc1cccnc1-c1ccccc1)C1CC1 95437134 QNQZCSRMPGKXKO-LJQANCHMSA-N 320.396 2.969 30 40 DFEB C#CCOc1ccc(C(=O)[C@H](C#N)c2nc(C)cc(C)n2)cc1 76821069 IMNIYMKUABNZDF-INIZCTEOSA-N 305.337 2.596 30 40 DFEB COc1ccc(CN/N=C(\C)c2ccccc2O)cc1OC 216057877 YKRDERAKDFKOSC-XDHOZWIPSA-N 300.358 2.923 30 40 DFEB CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)N=c1cc[nH]cc1C#N 331290884 OZAQBVMPOLESQG-NOLJZWGESA-N 301.390 2.688 30 40 DFEB N#CC1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCOCC1 72286081 IZSJVMMFUGCOMT-UHFFFAOYSA-N 313.184 2.725 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CSc1nncc2ccccc12 44156699 ULZGDAZQVSFFMZ-INIZCTEOSA-N 314.414 2.776 30 40 DFEB CC(C)CNC(=S)N/N=C\C=C/c1ccc([N+](=O)[O-])cc1 17160217 JYKFFIAHJUWMSS-MPYKURNYSA-N 306.391 2.714 30 40 DFEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)COc2ccccc2)c1 103504006 ZCCHYJSZFXUMIM-INIZCTEOSA-N 308.337 2.721 30 40 DFEB Oc1cccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1 4738485 NUEYTOXPJWOGNZ-RQZCQDPDSA-N 304.313 2.658 30 40 DFEB CCN(CCC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1C 71920978 WDLVNMMFBMNJDK-UHFFFAOYSA-N 320.336 2.830 30 40 DFEB CCO[C@@](C)(CC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225817756 MWQPJLJKYMEIRP-INIZCTEOSA-N 304.346 2.627 30 40 DFEB C=C(C)CS(=O)(=O)Nc1ccc2c(c1)c(OC(C)C)nn2C 227166900 IJQQOMPXJBWUDN-UHFFFAOYSA-N 323.418 2.678 30 40 DFEB CC(C)CC(=O)Nc1cccc(CNc2nccnc2C#N)c1 263892043 OHHRGKDIXRSYEK-UHFFFAOYSA-N 309.373 2.945 30 40 DFEB COc1ccc(/N=C/[C@@H](/C=N/C(C)(C)C)[N+](=O)[O-])c(OC)c1 4524238 GNDUZGLLJSIGFH-RIHONMTBSA-N 307.350 2.921 30 40 DFEB N#Cc1nc(Cc2ccccc2)oc1NCCCn1ccnc1 2441784 NTQUUCMJUBYQMC-UHFFFAOYSA-N 307.357 2.836 30 40 DFEB CC(=O)c1cc(Cl)ccc1OCC(=O)N[C@@](C)(C#N)C1CC1 4283641 FEXNILJBVPCRKA-INIZCTEOSA-N 320.776 2.730 30 40 DFEB O=C(O)/C(=C/C(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 4535099 SIUJGWJCPDBKIC-UVTDQMKNSA-N 312.281 2.858 30 40 DFEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(Cl)c1 5012144 LSIURMXHFSOEPC-UHFFFAOYSA-N 324.771 2.933 30 40 DFEB Cc1cccc(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1O 5281804 NBLHXNLGLZAECG-UHFFFAOYSA-N 324.336 2.562 30 40 DFEB Cn1ncc([C@H](C#N)c2ccc3ccccc3n2)c(Cl)c1=O 6188890 XIZDPKCXOATMEH-NSHDSACASA-N 310.744 2.637 30 40 DFEB CC(C)NC(=O)CC1(C(=O)Nc2cccc(C#N)c2)CCCC1 9499533 BCJZNQDGNSMZQK-UHFFFAOYSA-N 313.401 2.972 30 40 DFEB CN([C@@H]1CCc2ccccc21)S(=O)(=O)c1cccc(C#N)c1 29391185 ITLDCJLLBXMDPV-QGZVFWFLSA-N 312.394 2.866 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1Cl)C(=O)NCc1ccco1 42297966 IBFHIZXRDGPOQR-SNVBAGLBSA-N 304.733 2.888 30 40 DFEB C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 57355519 WVNTUOFMHAVZJP-FUHWJXTLSA-N 312.413 2.797 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)c1cnc2ccccc2n1 69742005 DDGMXGQRSMGSIE-UHFFFAOYSA-N 317.352 2.581 30 40 DFEB C[C@H](C1CC1)N(CCC#N)Cc1ccc(NS(C)(=O)=O)cc1 71897157 QCJDFSUPPMMGFI-CYBMUJFWSA-N 321.446 2.572 30 40 DFEB C[C@H]1CN([C@@H]2CCN(c3sccc3C#N)C2=O)C[C@@H](C)S1 83213894 IMAJYGBGZGLDBA-NTZNESFSSA-N 321.471 2.551 30 40 DFEB Cc1nc2cc(C(=O)OCc3ccc(CC#N)cc3)cnc2[nH]1 97108300 DMVNRYXICOQKHR-UHFFFAOYSA-N 306.325 2.689 30 40 DFEB COC(=O)c1ccc(CSc2nnc(C)c(C)c2C#N)o1 193051677 WOVKZJUSJYCEFT-UHFFFAOYSA-N 303.343 2.637 30 40 DFEB Cn1c([C@H](C#N)C(=O)COc2ccccc2)nc2ccccc21 12575592 DILMBCBGZHFVDF-CQSZACIVSA-N 305.337 2.829 30 40 DFEB CO[C@H](CNC(=O)[C@H](C)Oc1ccccc1C#N)c1ccccc1 56469245 TVHCSSAOBKKXAB-KBXCAEBGSA-N 324.380 2.829 30 40 DFEB Cc1noc2nc(C3CC3)cc(C(=O)N(CCC#N)CCC#N)c12 58282588 AWIVZBCOQJQJFV-UHFFFAOYSA-N 323.356 2.678 30 40 DFEB N#Cc1cccc(C(=O)OCC(=O)Nc2c(F)cccc2F)c1 5013942 KNUDTMFOIMTPDN-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB N#Cc1cccc(CNCc2ccccc2N2CCOCC2)c1 71837010 GXOUVAGFSWAUDG-UHFFFAOYSA-N 307.397 2.685 30 40 DFEB Cc1cccc(NC(=O)[C@@H]2CCCN(c3cnccc3C#N)C2)n1 94139406 OLPQLEMGOOLCKV-OAHLLOKOSA-N 321.384 2.512 30 40 DFEB N#Cc1cc2c(nc1NCCCCn1ccccc1=O)CCCC2 91462384 YCSUZTOBZMXOBL-UHFFFAOYSA-N 322.412 2.886 30 40 DFEB Cc1cccc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)c1 71965535 MNQHDODBTMAOGO-UHFFFAOYSA-N 300.383 2.833 30 40 DFEB Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)NCC#Cc1ccccc1 91600287 XORNJHDWORKEQG-KRWDZBQOSA-N 322.412 2.925 30 40 DFEB N#Cc1c(F)cccc1NC[C@@H](Cc1ccc(F)cc1)C(N)=O 84339093 QFJOOKCPGXOXMN-GFCCVEGCSA-N 315.323 2.593 30 40 DFEB C=CCn1c(-c2ccc(C)cc2)cnc1SCC(=O)NC 44085729 NBBYYRQCKMZDET-UHFFFAOYSA-N 301.415 2.883 30 40 DFEB COc1cccc(Oc2c(N)cc(C#N)n2C[C@@H]2CCCO2)c1 225883922 RBEGXZBRDDPZTO-HNNXBMFYSA-N 313.357 2.922 30 40 DFEB CN(Cc1ccc(C#N)cc1Br)C[C@@H](O)C1CC1 96496413 ZTGKDMDHJQOTGP-CQSZACIVSA-N 309.207 2.523 30 40 DFEB CCN(CCC(F)(F)F)S(=O)(=O)c1cccc(F)c1C#N 96427852 MRFGMJODAICHFW-UHFFFAOYSA-N 324.299 2.660 30 40 DFEB C=CCN1CCC(NC(=O)N[C@@H]2CCCC[C@H]2SC)CC1 95399916 QDTQSKMZUAPDIA-HUUCEWRRSA-N 311.495 2.610 30 40 DFEB CCCC1=C2/C(=N/OCC)CC(C)(C)[C@@]2(C(=O)OC)C(=O)O1 4073266 DVRGVEDTRGDDLT-KFXAOSDLSA-N 309.362 2.579 30 40 DFEB biogenic C=CCNc1nc(Cl)nc(Nc2ccc(OC)cc2OC)n1 3667199 DKLSLEXXMKHUHL-UHFFFAOYSA-N 321.768 2.884 30 40 DFEB CCc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 9526645 PNZJWSTUWBXVIX-UHFFFAOYSA-N 309.369 2.538 30 40 DFEB C=CCNC(=O)[C@@H](C)SCc1nc(-c2ccc(C)cc2)no1 45821383 MSICSRYMIIQRLP-GFCCVEGCSA-N 317.414 2.969 30 40 DFEB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccc(C#N)c1 3509334 SOUGNMQCMSLZRO-CHWSQXEVSA-N 300.358 2.505 30 40 DFEB COc1cc(-c2nnc(S[C@H](C)C#N)o2)cc(OC)c1OC 5019818 HWXIYJCAJBIHDO-MRVPVSSYSA-N 321.358 2.767 30 40 DFEB C=CCN1C(=O)S[C@H](CC(=O)Nc2ccccc2C)C1=O 4488315 RJJPZQNGBDMNPI-GFCCVEGCSA-N 304.371 2.574 30 40 DFEB C=CCNC(=O)[C@@H](C)Nc1ccc(OC)c(Br)c1 71900715 HLRSFRGSRWYDKY-SECBINFHSA-N 313.195 2.560 30 40 DFEB C=CCSc1nnc(NC(=O)CCc2c(C)noc2C)s1 8881711 WNFRVXSMOIFTOC-UHFFFAOYSA-N 324.431 2.992 30 40 DFEB C=C(C)CN(CC)CN1C(=O)NC2(C1=O)[C@@H](C)CCC[C@@H]2C 96834790 REKPAHCRPKBWJU-KBPBESRZSA-N 307.438 2.589 30 40 DFEB N#Cc1cc(N2CC[C@@H](Oc3ccncc3)C2)ccc1[N+](=O)[O-] 97145117 QSGIOBPICBHJAU-OAHLLOKOSA-N 310.313 2.519 30 40 DFEB CN(C)C1=S=C/C(=C2/C=C(Br)C=CC2=O)S1 409415753 MBGQDRSAAWNSMM-CSKARUKUSA-N 316.245 2.589 30 40 DFEB N#Cc1nc(NC(=O)c2cc3cc(F)ccc3s2)[nH]c1C#N 78314103 NPYPYVZONKECHG-UHFFFAOYSA-N 311.301 2.759 30 40 DFEB C#CCN(Cc1ccc(F)cc1)C(=O)Nc1cc(C)nn1C 65984623 NMQVCJIOWFEEHS-UHFFFAOYSA-N 300.337 2.535 30 40 DFEB C=CC[n+]1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 5052208 QUDKTICUIPNYRG-UHFFFAOYSA-N 302.266 2.769 30 40 DFEB COc1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)c(OC)c1 41545021 HMZWOWVWXJNTNQ-UHFFFAOYSA-N 310.353 2.810 30 40 DFEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(N(C)C)cc1 535147 CHPVRKFQEYCBJU-XDHOZWIPSA-N 306.369 2.653 30 40 DFEB C#C[C@@](C)(CC)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 104497 ADOVJQPNNRMIAD-BBVFFXRHSA-N 317.385 2.644 30 40 DFEB CC(C)NC(=S)N/N=C/c1ccccc1Br 3287462 ZGLWXSBROHKIPS-NTUHNPAUSA-N 300.225 2.656 30 40 DFEB CCOc1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1 3474549 LFUOEBSPNJAGEQ-UHFFFAOYSA-N 324.336 2.752 30 40 DFEB N#Cc1ccc(OC[C@@H](O)CNCCC2=CCCCC2)cc1 7063733 QYHAQZSDRZWBOP-KRWDZBQOSA-N 300.402 2.778 30 40 DFEB Cc1cc(Br)ccc1NC(=O)CN(C)CCCC#N 7680446 KJNDVTRDKFCDON-UHFFFAOYSA-N 324.222 2.932 30 40 DFEB COc1cc(/C=C/C(=O)c2cccnc2)c([N+](=O)[O-])cc1O 9836365 VHURARUXTSSGJJ-SNAWJCMRSA-N 300.270 2.600 30 40 DFEB CC(C)=C[C@H]1[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C1(C)C 11265713 UHEUVRNZPNPYJI-DZGCQCFKSA-N 318.417 2.721 30 40 DFEB Cc1nc(OCC(=O)N2CCCCC2)c(C#N)c2c1CCCC2 13690310 ZXDNGIRUOWYGCD-UHFFFAOYSA-N 313.401 2.532 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(C)cc1 13995689 VZZGDGXHAHFIJV-UHFFFAOYSA-N 324.380 2.928 30 40 DFEB CCOc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1 14164853 BVKPVLKFGDFSOI-PIGZYNQJSA-N 324.384 2.945 30 40 DFEB CCOC(=O)C1CCN(c2c(C#N)cnc3ccccc23)CC1 17296994 FKSKJDCXGOHPKW-UHFFFAOYSA-N 309.369 2.886 30 40 DFEB C#Cc1cccc(NC(=O)c2nn(-c3ccccc3)nc2C)c1 24749567 BQNNJXXQIZYSAB-UHFFFAOYSA-N 302.337 2.809 30 40 DFEB C=CCN(C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1ccccc1 58642132 RHZRZEIPLXCDFT-HNNXBMFYSA-N 324.380 2.847 30 40 DFEB Cn1nccc1[C@H]1CCCN(CCOc2ccc(CC#N)cc2)C1 72280831 VWCNJISGFPEZRU-KRWDZBQOSA-N 324.428 2.745 30 40 DFEB C[C@H](CO)NC(=O)c1ccc(NCCCC(C)(C)C#N)cc1 95417988 HUGDWUVERSHKQF-CYBMUJFWSA-N 303.406 2.539 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)c(Cl)c1 96500072 MQZAVNMWPKTNCK-BETUJISGSA-N 322.817 2.798 30 40 DFEB COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1ccccc1F 225877614 GYPYULVYEFUBOP-LLVKDONJSA-N 303.337 2.543 30 40 DFEB C#CCOc1ccc(Br)cc1/C=C1/C(=O)ON=C1C 408945355 WGPVKAOZLXXNCW-XYOKQWHBSA-N 320.142 2.777 30 40 DFEB COc1ccc(/N=C\c2ccc(N3CCOCC3)cc2C)cn1 409117064 MZRUIMPEEBOLIE-UNOMPAQXSA-N 311.385 2.986 30 40 DFEB NC(=O)Cn1cc(/C=N/c2cccc(C(=O)O)c2)c2ccccc21 409385054 ILFKELKGJFQGIE-AWQFTUOYSA-N 321.336 2.575 30 40 DFEB C[N+](C)(CCC#N)Cc1ccc(C[N+](C)(C)CCC#N)cc1 1720085 SRNGNKTYCHJFRN-UHFFFAOYSA-N 300.450 2.667 30 40 DFEB N#Cc1ccccc1O[C@H](C(=O)N1CCOCC1)c1ccccc1 8395011 MUQBOQGARXQLLT-SFHVURJKSA-N 322.364 2.537 30 40 DFEB C=CCOc1ccc(/C=C/C(=O)Nc2ccn(C)n2)cc1OC 44872008 SSNLJENFKPWRCX-SOFGYWHQSA-N 313.357 2.645 30 40 DFEB Cc1nnc(NCc2cnn(Cc3ccccc3)c2)c(C#N)c1C 44976269 HXGKFWWMQQSZKH-UHFFFAOYSA-N 318.384 2.822 30 40 DFEB C[C@@H](Nc1cccc(F)c1C#N)c1cccc(S(N)(=O)=O)c1 58423528 QYNTWUHQHSUVEQ-SNVBAGLBSA-N 319.361 2.518 30 40 DFEB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(C#N)cc1 3232843 SQIAVMFXNXYYTO-CHWSQXEVSA-N 300.358 2.505 30 40 DFEB C[C@H](c1cccnc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 47265880 WMQCSZXTMZIONC-CYBMUJFWSA-N 323.400 2.702 30 40 DFEB Cc1c(CNC[C@H](c2cccs2)N(C)C)cc(C#N)n1C 48235999 XHLJTRSSBGDBPW-OAHLLOKOSA-N 302.447 2.659 30 40 DFEB Cc1oc(C)c(/C(O)=N/S(=O)(=O)c2ccc(C#N)cc2)c1C 48503078 ZXKCQROZJOEZNL-UHFFFAOYSA-N 318.354 2.770 30 40 DFEB CC[C@H](C)n1nc(OCc2ccccc2OC)c(C#N)c1N 225833941 LRZXATNLKHALFO-NSHDSACASA-N 300.362 2.896 30 40 DFEB COC1(C(=O)Nc2ccc(OC(C)=O)c(C#N)c2)CCCCC1 225805786 WCCVKPQQBIOWTJ-UHFFFAOYSA-N 316.357 2.771 30 40 DFEB N#Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(F)c(F)c2)cc1 48616105 JPHUDPKSTGKWHA-UHFFFAOYSA-N 322.292 2.530 30 40 DFEB C=CCNC(=O)[C@H](C)Sc1nccn1-c1cccc(C)c1 21620723 JOUMZPUXRPZATN-ZDUSSCGKSA-N 301.415 2.964 30 40 DFEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 4540473 SVWVMMOIUYGYFA-CQSZACIVSA-N 323.776 2.661 30 40 DFEB COc1ccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc1 2631758 FUTYVKBFPUOMCW-GZTJUZNOSA-N 318.398 2.624 30 40 DFEB C=CCNC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O 12753005 XJZXGXGYVIRZOA-UHFFFAOYSA-N 311.263 2.513 30 40 DFEB Cc1c(C)c(C)c(S(=O)(=O)Nc2[nH]ncc2C#N)c(C)c1C 6295132 MMFBGUWNLUBNGX-UHFFFAOYSA-N 318.402 2.624 30 40 DFEB C=CC[C@](O)(CCN1CCOCC1)c1ccc(OCC)cc1 27346368 JZYGRENFZABWKM-SFHVURJKSA-N 305.418 2.571 30 40 DFEB Cc1csc(CCCNC(=O)NCC#Cc2ccccc2)n1 69978787 IULBTYDMUUVOLM-UHFFFAOYSA-N 313.426 2.735 30 40 DFEB Cc1cnc(CN(C)[C@H]2CCN(Cc3ccccc3C#N)C2)o1 84258974 LCNZEQVMAWGZLY-KRWDZBQOSA-N 310.401 2.561 30 40 DFEB N#CCOCc1ccc2nc3ccc(COCC#N)cc3nc2c1 3843438 CEBNBQOYNKBCHX-UHFFFAOYSA-N 318.336 2.863 30 40 DFEB biogenic CS[C@H]1CC[C@@H](N(C)CC(=O)Nc2cccc(C#N)c2)C1 72794477 TZZKZPRQFNZLGN-CABCVRRESA-N 303.431 2.713 30 40 DFEB COC(=O)[C@](C)(CN[C@@H]1CCC[C@@H](C#N)C1)c1ccccc1 249037061 SXJPNFLYRQIQCA-QGPMSJSTSA-N 300.402 2.789 30 40 DFEB CCC[C@H](C)NC(=O)[C@@H]1CCCN(c2cc(C#N)cc(C)n2)C1 587607674 PKRKZFQDCNIEAQ-XJKSGUPXSA-N 314.433 2.783 30 40 DFEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccn1 5480197 GSXYQBRVZPPZJS-OQLLNIDSSA-N 301.262 2.734 30 40 DFEB COc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)c(OC)c1 6404002 KFCZYJBMCZEMTG-CSKARUKUSA-N 312.321 2.666 30 40 DFEB O=C1CCCC2=C1[C@H](c1ccccc1F)Nc1nonc1N2 12389836 XWLDBZYIYKNUPU-ZDUSSCGKSA-N 300.293 2.795 30 40 DFEB Cc1ccccc1Oc1cc(-n2nc(C)c(C#N)c2N)ncn1 385162 FLNBPEOHMXNTRS-UHFFFAOYSA-N 306.329 2.525 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 77912 VVRFSIBJHUNQLP-INIZCTEOSA-N 308.337 2.566 30 40 DFEB COc1ccc2cc(C(N)=O)/c(=N/c3cccc(C#N)c3)oc2c1 191907 FERWQCYFOJPYLU-UZYVYHOESA-N 319.320 2.644 30 40 DFEB N#Cc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)cc1 3325770 ATVFJDZEFOERFD-INIZCTEOSA-N 309.369 2.718 30 40 DFEB N#Cc1ccccc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 5488646 RJVUFIIFIQCIDJ-UHFFFAOYSA-N 318.336 2.680 30 40 DFEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCCCC1 6651230 HHJNRVBAIYHNQQ-UHFFFAOYSA-N 315.417 2.635 30 40 DFEB C=CCNC(=O)[C@H](C)Sc1nnc(C)n1C1CCCCC1 7775345 FXRQYMNYFIOFKF-NSHDSACASA-N 308.451 2.875 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nn1[C@H]2c1ccsc1 18199814 FAHOQKRUZUHDMY-LBPRGKRZSA-N 315.402 2.580 30 40 DFEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1O 20761560 MYWMNBQCYZVKRA-WOJGMQOQSA-N 300.358 2.923 30 40 DFEB N#CCCN(Cc1ccccn1)C(=O)C1=Cc2ccccc2OC1 69739760 BIORPOYXCVUESA-UHFFFAOYSA-N 319.364 2.800 30 40 DFEB C[C@H](NC(=O)c1cccc(-n2cncn2)c1)c1cccc(C#N)c1 72304547 MQUURNJBNUQNHE-ZDUSSCGKSA-N 317.352 2.630 30 40 DFEB N#Cc1ccc(CN[C@@H]2CCN(c3c(F)cccc3F)C2)o1 95410432 MERYEJJUIJKHHJ-LLVKDONJSA-N 303.312 2.798 30 40 DFEB CCS[C@@H]1CC[C@@H](N(C)CC(=O)N[C@@](C)(C#N)C(C)C)C1 96441714 NUYVRXUXXPDSAB-FMKPAKJESA-N 311.495 2.647 30 40 DFEB CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(CC)cc1 218408647 NQKHZUWNYCLSEY-YESZJQIVSA-N 321.442 2.696 30 40 DFEB N#Cc1nc2ccn(S(=O)(=O)c3ccccc3)c2cc1Cl 953069919 MJHHMNHADBWWOS-UHFFFAOYSA-N 317.757 2.798 30 40 DFEB Cc1nnc(NC[C@H](c2ccco2)N2CCCC2)c(C#N)c1C 44711717 PIXQXXGBRAKCKJ-OAHLLOKOSA-N 311.389 2.807 30 40 DFEB N#CC1(NC(=O)c2ccc(C(F)(F)F)nc2)CCSCC1 95440110 XRINZSSBCOHKMG-UHFFFAOYSA-N 315.320 2.620 30 40 DFEB CCc1ccc([C@@H](C)NC(=O)CO/N=C(/N)CC(C)C)cc1 48287627 ZZAIMSOHAFDWFW-CYBMUJFWSA-N 305.422 2.761 30 40 DFEB C/C(=N\NC(=S)NC(C)C)c1ccccc1OC(F)F 13685572 FYDNEBKPJXANHN-RQZCQDPDSA-N 301.362 2.885 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@H](O)[C@H]2F 118925897 JKRMUSMTFMBPFM-XCBYOTJYSA-N 322.420 2.798 30 40 DFEB CSC[C@@](C)(O)CNc1c(C#N)cnc2c(C)cccc12 96453722 LEPHHRCNDPWMPJ-INIZCTEOSA-N 301.415 2.941 30 40 DFEB COc1ccc(CC(=O)N[C@](C)(C#N)CC(C)C)cc1OC 69463320 VRBCPKSMGVWULC-KRWDZBQOSA-N 304.390 2.691 30 40 DFEB C=C(Cl)CSc1nnc(-c2cccc(C)c2)n1CC(N)=O 8704464 HIFYHVSFCOESOJ-UHFFFAOYSA-N 322.821 2.583 30 40 DFEB COc1cccc(-c2ccc(=O)n(Cc3ccc(C#N)cc3)n2)c1 49546498 FETCJVJBBQHRCV-UHFFFAOYSA-N 317.348 2.839 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1cc(C)on1)C2 96039696 IHTOIZLPOKFAMJ-IAGOWNOFSA-N 306.406 2.557 30 40 DFEB C[C@H](/C(O)=N/S(C)(=O)=O)c1ccc(Br)s1 96441796 IWMHDBQXURQPNS-YFKPBYRVSA-N 312.210 2.530 30 40 DFEB C[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1c(F)cccc1Cl 95985943 TXXPQTCFHHIQQT-HWPZZCPQSA-N 323.799 2.938 30 40 DFEB CC(C)=CC(=O)C/C(C)=C/C[C@]1(CC(=O)O)CC(=O)CC[C@H]1O 1772591152 JKEZDMONZRHNLR-GHKOHHAKSA-N 322.401 2.823 30 40 DFEB COc1cc(C#N)ccc1O[C@H](C)C(=O)N(C(C)C)C(C)C 7858470 QPHIAQVNQJEJRJ-CYBMUJFWSA-N 304.390 2.980 30 40 DFEB Cc1ccc2c(c1)[C@@]1(CCN(C(=O)C3(C#N)CCCC3)C1)CO2 2055793567 XDSSUHNRYTVITB-LJQANCHMSA-N 310.397 2.942 30 40 DFEB CCN(Cc1noc(C2CC2)n1)Cc1ccc(C#N)cc1F 53609675 DCJBTKOXCJXSGA-UHFFFAOYSA-N 300.337 2.980 30 40 DFEB O=C1N[C@H](c2ccccc2Cl)C(C(=O)c2ccco2)=C1O 808103 AQEJYWUWXAIUAR-GFCCVEGCSA-N 303.701 2.799 30 40 DFEB CC(C)(C)[C@@](O)(Cn1cncn1)[C@H]1O[C@H]1c1ccc(Cl)cc1 1298676 YVNIRBJLXROXNQ-OFQRWUPVSA-N 321.808 2.849 30 40 DFEB Cc1ccc(S(=O)(=O)OC(C)C)c(C)c1N1CCCC1=O 3154909 JCKBZHWOZJOMBE-UHFFFAOYSA-N 311.403 2.544 30 40 DFEB COCCNc1nnc(SCc2ccc(C#N)cc2)s1 6427829 NEUSRUSUSZJVSG-UHFFFAOYSA-N 306.416 2.760 30 40 DFEB Cc1nn(Cc2ccc(Br)cc2)c(=O)c(C#N)c1C 7441403 WUFDMHIWLCOWRV-UHFFFAOYSA-N 318.174 2.543 30 40 DFEB COC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2CCC#N 12396275 DWPVABVMRASRQO-UHFFFAOYSA-N 321.340 2.502 30 40 DFEB CN(C)c1ccc(C=NNC(=S)NCc2ccccc2)cc1 13112128 INQPNHFKCIHJTC-UHFFFAOYSA-N 312.442 2.751 30 40 DFEB aggregator Cc1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1 27018829 SCPHEBVVQFEGEG-UHFFFAOYSA-N 302.765 2.835 30 40 DFEB CCc1ccc(Cc2nnc(/N=C(\O)C3=COCCO3)o2)cc1 36658101 IPYOGXVEZZFZHG-UHFFFAOYSA-N 315.329 2.699 30 40 DFEB C=C(Cl)Cn1nc(-c2ccc(OC)c(OC)c2)ccc1=O 40287521 LERVAXPCDAYISX-UHFFFAOYSA-N 306.749 2.680 30 40 DFEB N#CC1(NC(=O)CNc2cc(F)c(F)c(F)c2)CCCCC1 72296267 VJUFWEBEIWEVJQ-UHFFFAOYSA-N 311.307 2.858 30 40 DFEB N#C[C@H](C(=O)c1ccnc(OCC(F)(F)F)c1)c1ccccn1 76824469 IXEJDMLUGZDOIS-NSHDSACASA-N 321.258 2.908 30 40 DFEB CC(C)[C@@H](C#N)N1CCN(C(=O)c2cc3ccccc3o2)CC1 95955881 HHSUJROEZOUUHJ-OAHLLOKOSA-N 311.385 2.739 30 40 DFEB CC/N=C1\S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CC 100606069 PQKGCBWYWSVVFC-ZPRJNFSGSA-N 304.371 2.727 30 40 DFEB CC/N=C1\S[C@@H](CC(=O)Nc2cccc(C)c2)C(=O)N1CC 100626340 YITOJYHEPSSXCQ-WPCFGXOUSA-N 319.430 2.663 30 40 DFEB C/C(=C\c1ccccc1)CN(C)S(=O)(=O)N(C)[C@@H](C)CC#N 252503970 VHNXSPDVUYDPKQ-ZQHYZAEZSA-N 321.446 2.500 30 40 DFEB C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)C(=O)CC[C@H]12 257345514 ZHOLUHXKCIXGSR-BLIIATGQSA-N 300.398 2.834 30 40 DFEB COc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1O 409250587 XKVMUJFOESXNOF-UYRXBGFRSA-N 312.369 2.988 30 40 DFEB CCc1cnc(CN(C)[C@H]2CCN(Cc3ccc(C#N)cc3)C2)o1 78891980 ZBDHYSCLRMNGAC-KRWDZBQOSA-N 324.428 2.815 30 40 DFEB C[C@@H](OC(=O)CCc1ccco1)C(=O)Nc1ccccc1C#N 7290807 ZMVUIKZIONFNGC-GFCCVEGCSA-N 312.325 2.654 30 40 DFEB COc1cccc([C@H](C#N)NC(=O)[C@@H]2CC=CCC2)c1OC 71847781 RDMYCUMEWMVJPA-OCCSQVGLSA-N 300.358 2.741 30 40 DFEB CC(C)N(CCNC(=O)[C@H](C)Oc1ccc(C#N)cc1)C(C)C 8128651 XVZUKNPLUSCBGU-HNNXBMFYSA-N 317.433 2.561 30 40 DFEB COC(=O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)c(C)c1 408913084 KPAMCDXWPVVYMG-UFWORHAWSA-N 310.313 2.515 30 40 DFEB C[C@H](/N=C(/O)N1CCCC[C@H]1c1cn[nH]c1)C1=CCN(C)CC1 329324056 VJZVOZKUTPXFKL-BBRMVZONSA-N 317.437 2.501 30 40 DFEB Cc1cc(C)c(C(=O)/C=C(\N2CCCC2)C(F)(F)F)c(=O)[nH]1 13282778 UNNOZQPRCQIGOE-WQLSENKSSA-N 314.307 2.716 30 40 DFEB CCCN1CC[C@]2(CCC1=O)C/C(=N\O)c1ccccc1O2 13570043 QLFSOCIPTJLUGW-SOGDLCAJSA-N 302.374 2.809 30 40 DFEB C#CCOc1ccccc1CNCc1ccnc(-n2cccn2)c1 30901106 SXMFQQYWGVGDAO-UHFFFAOYSA-N 318.380 2.569 30 40 DFEB C=CCOc1ccc(CN(C)c2cncc(-n3cccn3)n2)cc1 48332879 OCMQMJIXZGMGKE-UHFFFAOYSA-N 321.384 2.864 30 40 DFEB C=CCSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1 69567948 GMEDDEPUWHVFQT-ZDUSSCGKSA-N 308.451 2.726 30 40 DFEB C/N=C(/NCc1ccc(SC)c(C)c1)NCc1ccccn1 97021975 YJEJGHUSEPYIFF-UHFFFAOYSA-N 314.458 2.977 30 40 DFEB C/C(=N/Nc1nc(C)cc(=O)[nH]1)c1cccc(C(F)(F)F)c1 38613804 YHVABMZUNYPYOQ-UKWGHVSLSA-N 310.279 2.933 30 40 DFEB CC(C)NC(=O)NCC#CCOc1cccc(C(F)(F)F)c1 85474104 RRKJEBVINMRXPE-UHFFFAOYSA-N 314.307 2.795 30 40 DFEB N#Cc1ccc(NC(=O)COc2cccc3c2CCC[C@H]3O)cc1 32691529 UOHKQPXBDDDDNY-QGZVFWFLSA-N 322.364 2.945 30 40 DFEB N#Cc1ccc(NC(=O)NC[C@H](O)c2ccc(F)cc2F)cc1 32912578 LSSBKWVBJPELSM-HNNXBMFYSA-N 317.295 2.692 30 40 DFEB Cc1nnc(NCc2cccc(Cn3cccn3)c2)c(C#N)c1C 54837101 XAPSJTMSJXRGFW-UHFFFAOYSA-N 318.384 2.822 30 40 DFEB O=C1CSC(=S)N1/N=C/c1ccccc1C(F)(F)F 6528520 OQUYXLFPBKBWHN-PJQLUOCWSA-N 304.318 2.900 30 40 DFEB N#Cc1ccc(NC(=O)CCN2CCO[C@@H]3CCCC[C@@H]32)cc1 58268248 KIQHAFVFARPDCO-DLBZAZTESA-N 313.401 2.530 30 40 DFEB Cc1c(Br)c(C(=O)Nc2ccc(C#N)cc2)nn1C 28304208 JALZURCTXGCHLJ-UHFFFAOYSA-N 319.162 2.615 30 40 DFEB C[C@@H]1CN([C@H]2CCN(c3sccc3C#N)C2=O)C[C@@H](C)S1 110670804 IMAJYGBGZGLDBA-WZRBSPASSA-N 321.471 2.551 30 40 DFEB Cc1cc(C)c(C#N)c(SCN2C(=O)c3ccccc3C2=O)n1 5642732 WMHWPAHIMRSPSN-UHFFFAOYSA-N 323.377 2.916 30 40 DFEB Cc1ccccc1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 6915061 YMGRKPHYSMPFAA-CQSZACIVSA-N 314.385 2.883 30 40 DFEB COC(=O)c1ccccc1/N=C\c1ccc(O)c([N+](=O)[O-])c1 408905126 UBLINNUCYUBPJK-SXGWCWSVSA-N 300.270 2.838 30 40 DFEB COc1cc(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1O 408749807 JAGKBZJQFGSTQV-SOFYXZRVSA-N 322.708 2.803 30 40 DFEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc1 40284734 PHDRDBUWTXVLDS-QGZVFWFLSA-N 320.352 2.785 30 40 DFEB CCCCCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258630 HPKUTCBQAIPCID-HNNXBMFYSA-N 317.389 2.510 30 40 DFEB CCOC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N 139452 HEDDNZZQGGFCSC-UHFFFAOYSA-N 304.293 2.936 30 40 DFEB CCCCN1C(=O)C(=O)/C(=C(/C)O)[C@@H]1c1ccc(OC)cc1 101152730 SEYYQOZEWWNVCU-SZGZABIGSA-N 303.358 2.780 30 40 DFEB N#C[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCC1 103259628 WIIFNMOHBHYPHC-JTQLQIEISA-N 311.168 2.938 30 40 DFEB Cc1cc(CN(C)C(=O)c2c(C)oc(-n3cccc3)c2C#N)no1 25138503 ZMVBMLQOLSYNEB-UHFFFAOYSA-N 324.340 2.819 30 40 DFEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2ccccc2F)C1=O 58201588 BUDBZRQLRZKGJZ-SFHVURJKSA-N 323.327 2.665 30 40 DFEB C[C@@H](NC(=O)C[n+]1cccc(Br)c1)c1ccccc1 3301969 HFKFPIBGRHYAPC-GFCCVEGCSA-O 320.210 2.614 30 40 DFEB Cc1cscc1/C(O)=N/S(=O)(=O)c1cncc(Cl)c1 95440726 IPFNRTIFIWJLIW-UHFFFAOYSA-N 316.791 2.798 30 40 DFEB C=CCNC(=O)c1ccc(NC(=O)Nc2cnoc2C)cc1 96013193 KEIOYPOOGDGWOT-UHFFFAOYSA-N 300.318 2.543 30 40 DFEB Cn1nccc1[C@@H]1CCCN(CCOc2ccc(CC#N)cc2)C1 72280830 VWCNJISGFPEZRU-QGZVFWFLSA-N 324.428 2.745 30 40 DFEB CNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccccc1C(F)(F)F 76090026 QBUMXRCICCUJGS-ONGXEEELSA-N 312.291 2.654 30 40 DFEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c(F)c1 409201874 OVADXBDWDHJDDM-UHFFFAOYSA-N 316.263 2.632 30 40 DFEB COC(=O)c1cccc(/N=C/c2cc3c(cc2OC)OCO3)c1 409100836 VISNRUUCXYXYSN-GIJQJNRQSA-N 313.309 2.961 30 40 DFEB N#Cc1cccc(-c2nnc(Cn3cc(-n4cccc4)cn3)o2)c1 81081096 AGVFZMMGXOIIDA-UHFFFAOYSA-N 316.324 2.644 30 40 DFEB N#Cc1ccc(N2CCC[C@@H]2CC(=O)c2ccc(F)cc2)nn1 96499885 XVUVJDUEHBPCIU-OAHLLOKOSA-N 310.332 2.729 30 40 DFEB N#Cc1ccc(N2CC[C@]3(C[C@H](Oc4cccnc4)CO3)C2)cc1 96072463 MFJPBFYZOQPZIC-OALUTQOASA-N 321.380 2.770 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc(C)o1)C2 96056921 GBSOWVSSDYYGBR-AEFFLSMTSA-N 319.401 2.802 30 40 DFEB CN(CCOc1cccc(C#N)c1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C 245338876 PANLMTNGAHZJGA-BRWVUGGUSA-N 300.402 2.682 30 40 DFEB N#C[C@@H](NC(=O)[C@@H](O)c1ccccc1)c1ccc(Cl)cc1 73455128 RMJRKBXLNNTNGZ-CABCVRRESA-N 300.745 2.754 30 40 DFEB C[C@@H](O)[C@@H]1CCCN(c2ccc(Br)cc2C#N)C1 96008530 POUNLZZDPRVYQZ-GHMZBOCLSA-N 309.207 2.918 30 40 DFEB N#Cc1ccc(CN2CCC(COc3cnccn3)CC2)cc1 1849643258 CMQBVRGIAQOZNJ-UHFFFAOYSA-N 308.385 2.639 30 40 DFEB CC#CCSc1nc2ccsc2c(=O)n1C[C@H]1CCCO1 1775968732 TVRRQHHESGUGCU-LLVKDONJSA-N 320.439 2.752 30 40 DFEB C[C@H]1Oc2ccccc2O[C@H]1C(=O)N(C)Cc1cccc(C#N)c1 25104513 DEIKBEVNHMKYOP-FZKQIMNGSA-N 322.364 2.745 30 40 DFEB C#CCNC(=O)[C@@H](C)Nc1ccc(Oc2ccccc2C#N)cc1 58183013 NOANGEZHOSXIMT-CQSZACIVSA-N 319.364 2.900 30 40 DFEB CO[C@H](CNC(=O)NCc1ccc(C#N)cc1)c1ccccc1 45577728 ZJEDDKJGPSVNEY-QGZVFWFLSA-N 309.369 2.745 30 40 DFEB O=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(O)c1 5568338 BUIYECCAUPUSOV-VGOFMYFVSA-N 303.230 2.665 30 40 DFEB COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 5905462 AWJQWUJAYKWQKT-SXGWCWSVSA-N 310.305 2.855 30 40 DFEB biogenic C[C@H](C1CC1)N(CCC#N)Cn1nc(-c2cccs2)oc1=O 69702101 WUVMCHBJNAGUMF-LLVKDONJSA-N 318.402 2.536 30 40 DFEB N#Cc1ccc(C(=O)N(CC(F)(F)F)[C@@H]2CCCOC2)cc1 87390926 FJNZTQRTKAHAPG-CYBMUJFWSA-N 312.291 2.742 30 40 DFEB CC[C@@H](/N=C(/O)Nc1ncn(C(C)(C)C)n1)c1nc(C)cs1 330800295 GIQWVOCAYFICCX-SNVBAGLBSA-N 322.438 3.275 30 40 DFEB N#Cc1cccc(N2C[C@@]3(CCN(c4nccs4)C3)CC2=O)c1 96238873 OUUUTMFMVAJOJA-KRWDZBQOSA-N 324.409 2.648 30 40 DFEB N#Cc1ccc(N2C[C@@]3(CCN(c4nccs4)C3)CC2=O)cc1 96077438 KPUYWVLDXCOIMA-KRWDZBQOSA-N 324.409 2.648 30 40 DFEB C=C(C)[C@H]1CCC2=Cc3c(cc(C)n(CC(=O)O)c3=O)O[C@H]2C1 257221351 DORFHTYJEGHHKT-WFASDCNBSA-N 315.369 2.762 30 40 DFEB O=S(=O)(CCc1ccccc1)/N=C(\O)Cc1cccc(F)c1 70008105 AOXPXSSDGBUPCW-UHFFFAOYSA-N 321.373 2.897 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ncccc2F)cc1Cl 96496294 UYQGCKAUJLPLDB-UHFFFAOYSA-N 311.725 2.547 30 40 DFEB O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccccc1 100089015 KVWMEQMRMSFRBD-LCYFTJDESA-N 310.265 2.693 30 40 DFEB Cc1noc([C@H]2CCCN(CCOc3ccc(C#N)cc3)C2)n1 54677095 NYOOFMLVNJLPIX-HNNXBMFYSA-N 312.373 2.508 30 40 DFEB Cc1ccccc1/C=N/OCC(=O)NCc1ccc(F)cc1 5406429 KHADRUAXXZBWIL-RGVLZGJSSA-N 300.333 2.801 30 40 DFEB Clc1ccc(C#CCNc2ccc(-n3cnnn3)cc2)cc1 85271332 AUXVTGXQEZJLEQ-UHFFFAOYSA-N 309.760 2.779 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCN2Cc2ccc(C#N)cc2F)n1 69519372 RAHAFBKPHZBRAQ-INIZCTEOSA-N 313.380 2.570 30 40 DFEB Cc1cc(NC(=O)NCC2(c3ccccc3)CC2)n(CCC#N)n1 43793741 AHDFPACCMAYTAV-UHFFFAOYSA-N 323.400 2.959 30 40 DFEB COC(=O)CN(C(=O)c1sccc1C#N)c1cccc(F)c1 79013473 YRUSWZYMXJCEKF-UHFFFAOYSA-N 318.329 2.579 30 40 DFEB C#CCn1c([C@@H]2CC(=O)N(Cc3ccco3)C2)nc2ccccc21 7543116 UAOAPZRJRLSELV-CQSZACIVSA-N 319.364 2.779 30 40 DFEB Cc1nc2ccccc2n1C[C@H](O)COc1ccc(CC#N)cc1 40463195 JVVIWPQLXZCWEA-INIZCTEOSA-N 321.380 2.851 30 40 DFEB CCN1C[C@@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@@H]1C 95452114 HRKCZTRURVKKGY-NWDGAFQWSA-N 304.369 2.644 30 40 DFEB C=CCN(CC=C)C(=S)Nc1ccc2ncnc(O)c2c1 408996472 PJPNLFIRCIRAJW-UHFFFAOYSA-N 300.387 2.706 30 40 DFEB CSc1ccc(C#N)cc1NC(=O)N[C@@H](C)c1cnn(C)c1 95403910 BVAQEBAIPSVWEG-JTQLQIEISA-N 315.402 2.896 30 40 DFEB N#Cc1cccnc1SCC(=O)Nc1cccnc1Cl 7051746 KDHOIEXELPJXSF-UHFFFAOYSA-N 304.762 2.732 30 40 DFEB C=CC[C@]1(C(=O)O)CCCN(Cc2nc(C)n3ccccc23)C1 91872650 PASSCAFDPTUFNZ-SFHVURJKSA-N 313.401 2.886 30 40 DFEB C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1OC 8722773 JUPJFSWYHGIGCC-UHFFFAOYSA-N 310.353 2.863 30 40 DFEB N#Cc1cc(Cl)ccc1N1CCN(Cc2ccon2)CC1 76064177 KGUMUVTYSHSGEY-UHFFFAOYSA-N 302.765 2.522 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)NCc2coc3ccccc23)c1 79350685 HKSUWCKFNQCMKL-UHFFFAOYSA-N 318.332 2.669 30 40 DFEB C=C[C@@]12c3c4ccc(OC)c3O[C@H]1C(OC)=CC[C@@H]2[C@H](NC)C4 5732946 PTKRZIVRJKUBBA-UDORUHSDSA-N 313.397 2.574 30 40 DFEB Cc1nc2ccc(NCC(=O)N[C@](C)(C#N)C3CC3)cc2s1 40461013 FIYILMNBZDIAFF-MRXNPFEDSA-N 314.414 2.825 30 40 DFEB N#Cc1cccc(CNC[C@H](c2ccccc2)N2CCOCC2)c1 44861967 ZZRYQXAHCHXMAX-HXUWFJFHSA-N 321.424 2.721 30 40 DFEB N#C[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C1CCCCC1 97237123 MAMOFXMLINMUBP-LBPRGKRZSA-N 303.318 2.503 30 40 DFEB N#Cc1ccc(C(=O)NCCCN2CCc3ccccc32)cc1 29520478 KFEDTEBYJWNFFU-UHFFFAOYSA-N 305.381 2.741 30 40 DFEB N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CC=CCC3)CC2)cc1 29985293 XZELZQVXCAMEMT-LJQANCHMSA-N 323.440 2.949 30 40 DFEB CN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1 13142590 BTOLCFPRNLVWEB-GIJQJNRQSA-N 303.749 2.629 30 40 DFEB C[C@@H](OC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 5061932 YLNYNASHXGFVFA-LLVKDONJSA-N 312.300 2.881 30 40 DFEB C[C@@H](CO)N[C@@H](C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 95988016 AURRXUXQTLIUDS-KBPBESRZSA-N 323.396 2.842 30 40 DFEB N#Cc1ccc(OCCOC(=O)Cc2noc3ccccc23)cc1 18965634 SWTYMQLDWOVVAP-UHFFFAOYSA-N 322.320 2.864 30 40 DFEB N#C[C@@H](C(=O)NCc1cccnc1)c1ccc2ccccc2n1 89873132 CMWJTDNJFXBCRS-OAHLLOKOSA-N 302.337 2.553 30 40 DFEB N#Cc1cc(OCC(=O)N2CCCCC2)ccc1C(F)(F)F 521394082 FKGDLYFXJBNTLE-UHFFFAOYSA-N 312.291 2.968 30 40 DFEB CN1C(=O)CCN(C(=O)c2cccc(C#N)c2)c2ccc(F)cc21 377779497 KMBYPLVUBLOBBM-UHFFFAOYSA-N 323.327 2.711 30 40 DFEB COc1cc(CC/N=C/c2cccnc2)c([N+](=O)[O-])cc1OC 18067593 WQCQEQVXSKNAJJ-WOJGMQOQSA-N 315.329 2.669 30 40 DFEB N#Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 5513119 NIALKSFYJFSUQY-CXUHLZMHSA-N 311.257 2.821 30 40 DFEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)c1ccc(Cl)c(Cl)c1 6210910 VLDLPFAPOAKGKO-OMCISZLKSA-N 312.160 2.616 30 40 DFEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21 299830 QAQBAPIQYPTZTH-IBGZPJMESA-N 307.349 2.680 30 40 DFEB N#Cc1cccc(S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)c1 23994292 IYVDCCCVPJDLMK-NSHDSACASA-N 318.320 2.521 30 40 DFEB COC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2 12324662 BMGCVAMKQINYTI-UHFFFAOYSA-N 302.374 2.582 30 40 DFEB CSC[C@@](C)(O)CNc1ccc(Br)cc1C#N 96008480 LXKMNHBTLSMZQA-LBPRGKRZSA-N 315.236 2.847 30 40 DFEB C#CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OC 4320989 GCTJJKMNTVCBFD-IZZDOVSWSA-N 305.717 2.677 30 40 DFEB COc1cccc(C2=N/C(=C\c3cccc(C#N)c3)C(=O)O2)c1 14176503 IWBNXSQKSVFCKW-SXGWCWSVSA-N 304.305 2.911 30 40 DFEB COC(=O)c1cccc(C(=O)N(CCC#N)CC(C)(C)C)c1 71185193 PLJZONKCKBQLSV-UHFFFAOYSA-N 302.374 2.875 30 40 DFEB CC(C)(C)OC(=O)NC[C@H]1CCN(Cc2ccccc2C#N)C1 75582099 ZYVVYWLTXWCQDX-CQSZACIVSA-N 315.417 2.905 30 40 DFEB C/N=C(/NCCc1c[nH]c2cccc(C)c12)NCc1ccccn1 75583262 UZKMGVUFVSRTFD-UHFFFAOYSA-N 321.428 2.779 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2SCCc3sccc32)nc1 76091262 WXOGETTWOIGZIH-ZDUSSCGKSA-N 301.396 2.984 30 40 DFEB CCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225797505 GQDXWWROJBQFHG-INIZCTEOSA-N 304.346 2.627 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccc(C)o1)C2 96056919 GBSOWVSSDYYGBR-SJLPKXTDSA-N 319.401 2.802 30 40 DFEB C[C@@H]1COCCN1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C 26451098 CGMOJGKZFWRUEN-XWAFYUISSA-N 314.429 2.588 30 40 DFEB COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164924 WMMWKTULSHBMIQ-QGHHPUGFSA-N 324.384 2.863 30 40 DFEB N#Cc1cnc(N2CC(Cn3cc(Cl)cn3)C2)c(Cl)c1 1889089313 LRHFOXGAHRJCOL-UHFFFAOYSA-N 308.172 2.593 30 40 DFEB O=[N+]([O-])c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl 80942 FDJGDOYWMYXNRB-UBKPWBPPSA-N 317.692 2.982 30 40 DFEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CN(C)CC3 20443943 BZDFXHMSTUPJRV-UHFFFAOYSA-N 306.460 2.930 30 40 DFEB CCOC(=O)/C(=N/Nc1ccc(SC(F)F)cc1)C(C)=O 3169692 HNJDFLUFNMJCKX-GZTJUZNOSA-N 316.329 2.921 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccccc2Cn2cccn2)cc1 10234952 AVRMSEQKHFLJCL-UHFFFAOYSA-N 316.364 2.733 30 40 DFEB C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1Cc1cccc(C#N)c1 62639949 PKYMJRKCZJHNFM-DYVFJYSZSA-N 305.381 2.926 30 40 DFEB CC(C)CNC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 4074009 YUFQSWDIQSOHMA-AUTURXRWSA-N 321.461 2.759 30 40 DFEB biogenic CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(F)ccc1C#N 95413121 XNJDVMFCIYIUKB-UHFFFAOYSA-N 322.343 2.566 30 40 DFEB CC(C)Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1 409345026 KBKRLQYKFWKMTB-UHFFFAOYSA-N 323.352 2.772 30 40 DFEB CCOC[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)CC 218408413 NQKHZUWNYCLSEY-IKGGRYGDSA-N 321.442 2.696 30 40 DFEB O=C[C@@H]1[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 218657809 IUWALDZCOLQEAC-OAGGEKHMSA-N 304.342 2.581 30 40 DFEB Cc1ccc(NCc2cccc(C#N)c2)c(OCC(=O)N(C)C)c1 96453410 NZBFCCCQVKFWTR-UHFFFAOYSA-N 323.396 2.946 30 40 DFEB C=CCOCCC/C(O)=N/S(=O)(=O)c1ccc(C)cc1F 75040282 FCZBBWQXMRCLKZ-UHFFFAOYSA-N 315.366 2.762 30 40 DFEB C=CCNC(=O)C1CCN(c2nc3ccccc3n2CC=C)CC1 12219384 XXHUHZCLIQEUEB-UHFFFAOYSA-N 324.428 2.741 30 40 DFEB COc1cc(/C=N/O)ccc1OCC(=O)Nc1ccccc1C 13747154 IYVHQDDDZFBZCA-VCHYOVAHSA-N 314.341 2.829 30 40 DFEB CC[C@](C)(C#N)NC(=O)c1cc(OC)ccc1Br 40357422 IPAFDJYCLQLLGU-CYBMUJFWSA-N 311.179 2.880 30 40 DFEB C[C@@H]1CN(C2=C(Cl)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 2217033 GKLUIRBWIOHSGW-NXEZZACHSA-N 305.761 2.625 30 40 DFEB COc1ccc(COc2ccc(/C=[N+](/C)[O-])cc2OC)cc1 1402979 VPLOZZMZKVTEPL-WQRHYEAKSA-N 301.342 2.842 30 40 DFEB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(C#N)c1 3509336 SOUGNMQCMSLZRO-STQMWFEESA-N 300.358 2.505 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 5958432 QKFBWIPXOFEBPD-NSHDSACASA-N 311.297 2.872 30 40 DFEB N#Cc1cnc(SCCc2ncc(-c3ccccc3)o2)nc1N 95396918 NHVBPMNYSHECIT-UHFFFAOYSA-N 323.381 2.920 30 40 DFEB CC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H](C)c1cccc(C#N)c1 95974069 KVOVGIVLFSNDKC-XJKSGUPXSA-N 317.433 2.962 30 40 DFEB N#Cc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1 72238890 ZAWWXWDTSPYESC-UHFFFAOYSA-N 302.337 2.674 30 40 DFEB Cc1c(C#N)cccc1NC(=O)N[C@H](CO)Cc1ccccc1 188488726 KODVMKRMUZSPHV-INIZCTEOSA-N 309.369 2.592 30 40 DFEB CCOc1ccc(Cl)cc1/C=C1\S/C(=N\C(C)=O)NC1=O 33709357 RTQVLGAYWZKXSB-GHXNOFRVSA-N 324.789 2.845 30 40 DFEB CC(C)N(CC#CCNC(=O)/C=C/c1cccs1)C(C)C 75164420 PWGJTXSPTZQMFS-MDZDMXLPSA-N 304.459 3.000 30 40 DFEB CC[C@@H]1CN(c2ccccc2)CCN1c1nc(C)cc(C#N)n1 573033074 QGDKGTANCGZDMR-MRXNPFEDSA-N 307.401 2.762 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1ccccn1)C2 96039608 TZHTYEZWJSVTKP-MSOLQXFVSA-N 302.418 2.655 30 40 DFEB CC1=CC(=O)/C(=C/Nc2ccccc2Br)C(=O)O1 100716115 WNWJJENMYSRDMZ-CLFYSBASSA-N 308.131 2.775 30 40 DFEB COCCNc1ccc(CNC(=O)Nc2ccc(C#N)cc2)cc1 58333090 HPLVFXKCAOACBI-UHFFFAOYSA-N 324.384 2.938 30 40 DFEB CN(/N=C/c1ccc(Br)cc1)c1ccnc(S)n1 18192070 UWXCCJHBZWRBQS-OVCLIPMQSA-N 323.219 2.998 30 40 DFEB C#CCN(Cc1ccc(C)cc1)Cc1cc(=O)n2ccsc2n1 58184664 DUAUWVLSSIITHE-UHFFFAOYSA-N 323.421 2.700 30 40 DFEB CCOC(=O)c1cnn(-c2cccc(C#N)c2)c1C(F)(F)F 12505704 NLOMDRDZZCLQSE-UHFFFAOYSA-N 309.247 2.939 30 40 DFEB Cn1cc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCC3)n1 2775189 YHKSVDGJFDLVRS-UHFFFAOYSA-N 306.778 2.748 30 40 DFEB C[C@H]1CN(c2ccc(CNc3ccc(C#N)cn3)cn2)C[C@@H](C)O1 48356400 AMBJQJHRKYTADH-OKILXGFUSA-N 323.400 2.574 30 40 DFEB C=CCNC(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 9514198 GRTOFYKFFOHMHC-UHFFFAOYSA-N 318.398 2.672 30 40 DFEB Cn1ccnc1C[C@H]1CCCN(Cc2ccc(F)cc2C#N)C1 90004115 LRIICVMZGFRQKH-CQSZACIVSA-N 312.392 2.886 30 40 DFEB CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccc(F)cc2C#N)C1 95427809 DAFNPPMYYRMFHW-HNNXBMFYSA-N 319.380 2.796 30 40 DFEB C[C@@H](CC#N)NC(=O)[C@H](C)Oc1ccccc1C(F)(F)F 69563577 GMDYWXJUMFCCKN-UWVGGRQHSA-N 300.280 2.891 30 40 DFEB C#CCN1CCC(C(=O)N2CC[C@H](c3ccccc3C)C2)CC1 69530561 RIFPHPHKMSLIJY-SFHVURJKSA-N 310.441 2.656 30 40 DFEB CC(C)n1cncc1CN1CCC[C@@]2(CCCCO2)[C@H]1C#N 521396123 UXHIMWPQXHTPLI-SJORKVTESA-N 302.422 2.891 30 40 DFEB CC[C@@H]1CN(C)c2ccccc2CN1C(=O)c1ccc(C#N)cn1 88200411 UVAPHIINGZGUKX-MRXNPFEDSA-N 320.396 2.824 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(Cc1cccc(C)n1)C2 96039613 BHSDCLDGXPDNRE-RBUKOAKNSA-N 316.445 2.964 30 40 DFEB CCC[C@@H](C)NC(=O)[C@@H]1CCCN(c2cc(C#N)cc(C)n2)C1 587607673 PKRKZFQDCNIEAQ-CZUORRHYSA-N 314.433 2.783 30 40 DFEB COc1cccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C)c1 100005690 VDKKHGZGMCUAPW-KNTRCKAVSA-N 308.341 2.886 30 40 DFEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2cccc(C)c21 31807683 QOENKBLWFJNOHJ-KRWDZBQOSA-N 308.341 2.529 30 40 DFEB N#Cc1ccccc1CN1CCN(C(=O)c2ccccc2)CC1 23673421 AUGQCYHNZVMPTM-UHFFFAOYSA-N 305.381 2.516 30 40 DFEB Cc1c(C(=O)N2CCCCC2)sc(NC(=O)C2CC2)c1C#N 350703 YYFOVNBEARVTLY-UHFFFAOYSA-N 317.414 2.903 30 40 DFEB Cc1nnc(N2CCC([C@@H](O)c3ccccc3)CC2)c(C#N)c1C 24056054 XRXZLLFRPLRVCK-SFHVURJKSA-N 322.412 2.915 30 40 DFEB Cc1ccccc1NC(=O)COC(=O)c1ccc(C#N)cc1F 8571325 UCONMSOFXRBRMK-UHFFFAOYSA-N 312.300 2.801 30 40 DFEB N#Cc1ccc(OC/C(O)=N/S(=O)(=O)C2CCCCC2)cc1 58073858 AGOXTGZQECPSLQ-UHFFFAOYSA-N 322.386 2.556 30 40 DFEB CN(CCC#N)C(=O)c1ccc(COc2ccccc2C#N)o1 58213946 VHSOHURYIFMEEX-UHFFFAOYSA-N 309.325 2.716 30 40 DFEB Cc1cccc(OC/C(O)=N/c2nc(C(F)(F)F)n[nH]2)c1 36714191 PWHFWPBILNULCH-UHFFFAOYSA-N 300.240 2.799 30 40 DFEB O=C(O)/C(Cc1ccccc1)=N\Nc1ncnc2ccccc12 12981367 CUFSZTLOHKDRFB-HKWRFOASSA-N 306.325 2.725 30 40 DFEB Cc1ccc(NS(=O)(=O)c2ccc(F)cc2C#N)c(C)c1O 95964954 HRUHXWGJULZXJC-UHFFFAOYSA-N 320.345 2.821 30 40 DFEB C#CCOc1ccc(F)cc1NC(=O)COc1ccccc1C#N 72295544 YFEBKCFIADDCBI-UHFFFAOYSA-N 324.311 2.727 30 40 DFEB CC[C@@H](CC#N)NC(=O)Nc1ccc(N2CCCC2)nc1C 97163330 ALHDULOHEGHRBQ-ZDUSSCGKSA-N 301.394 2.804 30 40 DFEB C#Cc1cc(F)c(NC(=O)NC[C@@](C)(O)c2ccco2)c(F)c1 95977120 PRGCFQIWPHVMOC-MRXNPFEDSA-N 320.295 2.568 30 40 DFEB O=C(O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 137859217 UQEVUGNREIMPKX-SXGWCWSVSA-N 315.285 2.504 30 40 DFEB N#Cc1ccc(N2C[C@@H]3CN(Cc4ccccc4)C[C@H]3C2)cn1 705612230 VOBYGNHNXWKLHT-IRXDYDNUSA-N 304.397 2.521 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C\C=C/c2ccccc2)cc1 16932851 KTJCQVMWEPIPJX-FDECCZIWSA-N 300.383 2.973 30 40 DFEB Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1ccncc1)O2 20573191 GBZWNWYMPCWHMO-DHDCSXOGSA-N 310.353 2.773 30 40 DFEB COC(=O)[C@H](N[C@@H](C)c1csc(C)n1)c1cccc(C#N)c1 83031458 MGAFXBHMRFUVEG-ZUZCIYMTSA-N 315.398 2.888 30 40 DFEB c1ccc(CN2CNC(=Nc3nc4ccccc4s3)NC2)cc1 1261925 KCXUCCDSPWSBOC-UHFFFAOYSA-N 323.425 2.894 30 40 DFEB N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1 4325319 FATHKOVNOKMWSL-UHFFFAOYSA-N 300.383 2.791 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S 12567296 OXPWWDPSDQFCJG-WQLSENKSSA-N 307.396 2.788 30 40 DFEB Cc1csc([C@H](C#N)C(=O)c2ccnc(-n3ccnc3)c2)n1 97164002 WKLVEXZBVIHMHS-GFCCVEGCSA-N 309.354 2.522 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@H](CC)CO)[C@H]3C[C@H]12 4084901 MYEOACLALNDWBH-LEKNBPSGSA-N 321.461 2.661 30 40 DFEB biogenic COc1ccc(C(=O)/C=C/NC2C[C@@H]3CC[C@H](C2)N3C)cc1 13959805 RBTMWDGMXBNKRG-MWWDJEQSSA-N 300.402 2.606 30 40 DFEB COc1ccc(/C=N/CC[C@]2(O)C[C@@H](C)N(C)C[C@H]2C)cc1 4785938 WOAIYBQMKKZABM-KRBBHZSCSA-N 304.434 2.595 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)N[C@@H]2CSc3ccccc32)c1 95398424 YPIWCMYQAPGGEL-OAHLLOKOSA-N 322.389 2.570 30 40 DFEB Clc1ccc(CN2CCN(/N=C/c3ccncc3)CC2)cc1 19826052 KPQQUJRHKZMXNG-DEDYPNTBSA-N 314.820 2.887 30 40 DFEB COc1ccc(/C(N)=N/O[C@H](C)c2nc(C(C)C)no2)cc1 71922441 NDTREEVPUSOKLA-SNVBAGLBSA-N 304.350 2.600 30 40 DFEB CCc1ccc(CN(CCC(=O)N(C)CCC#N)C2CC2)cc1 89284852 PDIKKFUHTLHRKH-UHFFFAOYSA-N 313.445 2.976 30 40 DFEB CCCCCC(=O)N1CC[C@@H](CC(=O)N(C)CC#N)[C@@H](CC)C1 5413684 WRDOICKQSOIZSL-HOTGVXAUSA-N 321.465 2.813 30 40 DFEB biogenic,in-vitro N#C[C@@H](C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccccc1 16523802 DECNQQMGXULDEO-AWEZNQCLSA-N 323.743 2.806 30 40 DFEB COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)cc1 10808011 MMIOKVDKXGJMAJ-LBPRGKRZSA-N 309.321 2.995 30 40 DFEB N#Cc1cccnc1N1CCC(NC(=O)Nc2ccccc2)CC1 54981265 DHJXQDAATMXVAG-UHFFFAOYSA-N 321.384 2.744 30 40 DFEB C#CCOc1cc(F)ccc1NC(=O)NCc1ncc(C)s1 78937865 NSQPNUABBTYHOX-UHFFFAOYSA-N 319.361 2.924 30 40 DFEB N#Cc1cc(NCCNC(=O)C2CCCCC2)ccc1[N+](=O)[O-] 97144514 JHHZFFQJKFDFBD-UHFFFAOYSA-N 316.361 2.575 30 40 DFEB CN(C)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cn1 58066867 CBUMVFFEMOLKHQ-UHFFFAOYSA-N 320.352 2.629 30 40 DFEB N#Cc1cccc(NC(=O)N[C@@H](CO)c2cc(F)ccc2F)c1 44980005 PYCLESMETQLLPH-HNNXBMFYSA-N 317.295 2.692 30 40 DFEB Cc1cc(N=[N+]=[N-])nc(N(C)S(=O)(=O)c2ccccc2)n1 13596604 XWXFYRONRTWDAO-UHFFFAOYSA-N 304.335 2.552 30 40 DFEB CN1CC[C@H]2[C@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 95426368 MTURRKJAQBYDCQ-OLZOCXBDSA-N 324.350 2.893 30 40 DFEB C[C@@H](C#N)CSc1ccccc1NC(=O)Cn1ccnc1 69893544 QLDTWNHXTKSXPH-LBPRGKRZSA-N 300.387 2.774 30 40 DFEB C=CCNC(=O)[C@H](C)Nc1ccc(OC2CCOCC2)c(C)c1 76018539 ONOBBMIWCNJJTK-AWEZNQCLSA-N 318.417 2.655 30 40 DFEB COC(=O)c1ccc(C)c(-c2ccc(/C=N/n3cnnc3)o2)c1 408915484 WCFIWLWZYBOSPY-UFWORHAWSA-N 310.313 2.515 30 40 DFEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225877709 HFXUVTBNRYAZBO-NSHDSACASA-N 303.337 2.543 30 40 DFEB COc1cc(OC)c([C@H](OC[C@H]2CO2)C(F)(F)F)cc1OC 95096115 HVUBWICOUQPBMU-OQPBUACISA-N 322.279 2.731 30 40 DFEB CC(C)(C)c1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97940141 ULRLZYKWNBDMFL-IZZDOVSWSA-N 301.342 2.605 30 40 DFEB C#CCN1CCC(C(=O)N2CCSC3(CCCCC3)C2)CC1 79980617 PLOMHJNPGRMAGD-UHFFFAOYSA-N 320.502 2.610 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 77932 VVRFSIBJHUNQLP-MRXNPFEDSA-N 308.337 2.566 30 40 DFEB O/C(=N\c1nc2ncccn2n1)[C@H]1SCCc2sccc21 74723499 KACCPRRTYMGPAH-JTQLQIEISA-N 317.399 2.804 30 40 DFEB Cc1ccc(CNS(=O)(=O)CC#N)c(OC2CCCCC2)c1 95439799 VDOHYXWXFDHLSH-UHFFFAOYSA-N 322.430 2.650 30 40 DFEB N#CCCN(CN1C(=O)C[C@H]1c1ccccc1)CC(F)(F)F 72312357 UFSFCECJCSTXFU-ZDUSSCGKSA-N 311.307 2.695 30 40 DFEB CCC(CC)n1nc(C(=O)N[C@@]2(C#N)CCSC2)cc1C 95988942 COZIFOBSEYXPMF-OAHLLOKOSA-N 306.435 2.682 30 40 DFEB N#Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1 409199632 PQHLDMVCZFAKIT-MHWRWJLKSA-N 303.321 2.651 30 40 DFEB CCOC(=O)[C@H](N[C@H]1CCC[C@H](C#N)C1)c1cccc(O)c1 194751550 IYKJFDMRWAUKCT-DUVNUKRYSA-N 302.374 2.668 30 40 DFEB C=CCCC[C@@H](C)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 96502292 VNOBHOLXTFXNOY-CABCVRRESA-N 310.438 2.916 30 40 DFEB C=CCOC[C@H]1CN(Cc2ccsc2)Cc2nccn2C1 96187828 LBWZDPVAAGQWBH-HNNXBMFYSA-N 303.431 2.779 30 40 DFEB CCOc1ccc(-n2nc(C#N)c(N3CCCCCC3)n2)cc1 256046427 FUZPAVLFPJWRRD-UHFFFAOYSA-N 311.389 2.918 30 40 DFEB O=C(CO)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809147 NCVLGXBSYNCZJB-UHFFFAOYSA-N 322.123 2.585 30 40 DFEB Cc1cc(C)c(C)c(OCCC(=O)N[C@@]2(C#N)CCSC2)c1 78656070 HLHNDNCCEPHGBW-QGZVFWFLSA-N 318.442 2.896 30 40 DFEB CC(=O)NC1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 78838959 JUIRUQFAPDVWAK-UHFFFAOYSA-N 311.307 2.682 30 40 DFEB N#Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)c(F)c1 9141718 JVYILPDSRHHERP-UHFFFAOYSA-N 303.224 2.997 30 40 DFEB CC(C)[C@H](NS(=O)(=O)CC#N)c1ccc(C(F)(F)F)cc1 95439840 JNCAZTUQRBJKQU-LBPRGKRZSA-N 320.336 2.845 30 40 DFEB C#CCOCCC(=O)Nc1ccccc1-c1nncn1C(C)C 95439774 ITWLHJBLMMWOTN-UHFFFAOYSA-N 312.373 2.504 30 40 DFEB Cc1ccn(Cc2nc3cc(Cl)ccc3n2C)c(=O)c1C#N 97141203 FXQQJXQYGRCFSC-UHFFFAOYSA-N 312.760 2.617 30 40 DFEB C[C@@H](CC#N)Sc1ccccc1NCCCS(C)(=O)=O 95967146 MRZMZXLHFMXWSZ-LBPRGKRZSA-N 312.460 2.927 30 40 DFEB Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2CCOc1ccccc1 46084922 CJHMHKGKQVJARE-MNDPQUGUSA-N 310.353 2.907 30 40 DFEB N/C(=N\CCc1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cn1 225234504 POBYHMNZPGRFML-UHFFFAOYSA-N 319.752 2.613 30 40 DFEB N#Cc1ccsc1N1CC[C@H](Sc2nccs2)C1=O 96459446 VWZAAQICVKODTJ-VIFPVBQESA-N 307.425 2.974 30 40 DFEB CC(=O)O[C@H](C)CC#CCN1CCC[C@H](c2cccnc2)C1 4187413 MNPCGWBLPYYWKD-QAPCUYQASA-N 300.402 2.606 30 40 DFEB CCOc1ccc(CC(N)=C2C(=O)CCCC2=O)cc1OCC 100182448 ASKBASIPLJLLHK-UHFFFAOYSA-N 317.385 2.561 30 40 DFEB O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1cccc2ccccc12 23142859 ZCFVIWYUXGEPDT-LBPRGKRZSA-N 321.340 2.599 30 40 DFEB C=CCCS(=O)(=O)N[C@H]1CCO[C@H]1c1ccc(Cl)cc1 95984241 KFOXIVKARGBLJM-KBPBESRZSA-N 315.822 2.666 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C[C@@H]1C=CCC1)C2 107711812 SZCPCMANKABQED-ZHALLVOQSA-N 319.445 2.943 30 40 DFEB CCN(C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)C1CCCC1 45487742 JCMPDHSMDFSIHN-UHFFFAOYSA-N 315.417 2.587 30 40 DFEB C[C@@H](Nc1ncccc1C#N)c1ccc(N2CCOCC2)cc1 71831030 XEAFSSWHUDOIAJ-CQSZACIVSA-N 308.385 2.963 30 40 DFEB Cc1cc(N2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)n1 89570231 OOJDNZURKMZMQY-PBHICJAKSA-N 324.428 2.550 30 40 DFEB CC1(C)OB(c2ccc3c(c2)[C@@H]2CCC[S@@]2(=O)=N3)OC1(C)C 1503350584 ALQMZFGXDIZJJD-FPTDNZKUSA-N 319.235 2.934 30 40 DFEB CCC[C@H](C#N)NC(=O)CCCOc1cccc(C(C)=O)c1 69439157 SOXBCXPYCSGCKQ-OAHLLOKOSA-N 302.374 2.857 30 40 DFEB CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@]12CO2 5350843 HRFFGOYSUMKFFX-DHSIGJKJSA-N 303.402 2.802 30 40 DFEB C=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(C1CCCCC1)CN2 17044133 CVYIDJPXESLHOT-UHFFFAOYSA-N 320.462 3.000 30 40 DFEB C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H](O)[C@@H]2O 4758360 OBKBVYFGWVTJCL-PHRFIAIISA-N 304.430 2.706 30 40 DFEB CCSc1cc(C(=O)Nc2cc(C)nn2CCC#N)ccn1 58246976 GPUIEYQUGCUYCJ-UHFFFAOYSA-N 315.402 2.865 30 40 DFEB C[C@H]1NC(=S)N(c2ccc(Oc3ccc(C#N)cc3)cc2)C1=O 58326651 HQQNIABEBSTCRZ-LLVKDONJSA-N 323.377 2.960 30 40 DFEB N#Cc1c(Cn2nnc(-c3ccc(F)cc3)n2)cn2ccccc12 12851038 MYUDGETYPOJGLK-UHFFFAOYSA-N 318.315 2.652 30 40 DFEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 20917206 SIZADSBCITWCSM-UHFFFAOYSA-N 318.354 2.976 30 40 DFEB C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)SC1=S 13551631 XYJKTXTZIPTOBF-YRNVUSSQSA-N 322.367 2.688 30 40 DFEB Cc1nc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc(C)c1C 9498324 PAKCWGLSDLIKTM-XJKSGUPXSA-N 320.462 2.937 30 40 DFEB Cc1cc(Cl)ccc1NC(=O)c1ccc(/C(N)=N\O)cc1 96319562 AAADZQHDSMITAZ-UHFFFAOYSA-N 303.749 2.995 30 40 DFEB in-vitro C=CCNC(=O)[C@@H](C)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CC 97374555 KIKXMMKXGSZYST-SWLSCSKDSA-N 345.443 2.561 30 40 DFEB CC(C)c1nc2n(n1)C[C@@H](NCc1ccc(C#N)cc1F)CC2 71871804 QDZRQQQVOAKLGN-AWEZNQCLSA-N 313.380 2.517 30 40 DFEB C#CCNC(=O)[C@H](C)SCc1cc(-c2cccs2)on1 89478423 GSSULPSTQFHSPS-JTQLQIEISA-N 306.412 2.774 30 40 DFEB CC1(C)CC(=O)C(=CNC(=S)NC2CCCCC2)C(=O)C1 5734410 PGSBZXCLASJTSJ-UHFFFAOYSA-N 308.447 2.625 30 40 DFEB Cc1ccnc(-n2c(SCC#N)nc3ccccc3c2=O)c1 5923584 FGLHQVKVPVTNNC-UHFFFAOYSA-N 308.366 2.705 30 40 DFEB C[C@@](O)(CNC(=O)/C=C/c1cccc(C#N)c1)c1ccccc1 96455673 XWWHNQBMHVUXTN-GNISGLHKSA-N 306.365 2.595 30 40 DFEB N#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)NC1CCCCC1 103503886 RLEMTBLZQFOFKN-YCABEKBOSA-N 314.360 2.997 30 40 DFEB N#Cc1ccc(O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1 6840979 ZPRNRIONFZYWHI-GOSISDBHSA-N 322.364 2.537 30 40 DFEB CCc1nn(-c2cc(Oc3ccc(F)cc3)ncn2)c(N)c1C#N 2182949 UUFOZTZRVZRVPM-UHFFFAOYSA-N 324.319 2.610 30 40 DFEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3C[C@H]4[C@H]5CC[C@@H]3[C@@H]5[C@@H]42)cc1 104291419 ZAKGZFLBUUMGST-VHFJVVPUSA-N 304.411 2.991 30 40 DFEB Cn1ccnc1C[C@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1 90004097 VAVJYSFHDZNLDT-CQSZACIVSA-N 312.392 2.886 30 40 DFEB C=CCNC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 8316855 UNUCDOPSKTVEJS-UHFFFAOYSA-N 310.353 2.511 30 40 DFEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O 408962388 HZBCEFFVEQNVKU-VQLBTBKJSA-N 320.326 2.911 30 40 DFEB C#Cc1cccc(NC(=O)NCc2ccc(C(=O)OCC)o2)c1 79780659 ZEZLLYDKVIKLLS-UHFFFAOYSA-N 312.325 2.759 30 40 DFEB CCc1ccc2c(Cn3ccc(C)c(C#N)c3=O)cc(=O)oc2c1 97377548 YNZWDDVTKRZXTF-UHFFFAOYSA-N 320.348 2.746 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ncccc1C(=O)O 16386044 MCKQKPVIWMWIQX-UHFFFAOYSA-N 301.283 2.711 30 40 DFEB N#CCCN(CCC#N)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 2156854 WBFPNMVALSMJDY-UHFFFAOYSA-N 306.709 2.518 30 40 DFEB CNC(=O)c1ccc(CN(C#N)c2ccc(F)c(C#N)c2)cc1 72304112 IXRSYEKHYHZALD-UHFFFAOYSA-N 308.316 2.545 30 40 DFEB COc1ccc(NC(=O)[C@H](C#N)Cc2c[nH]c3ncccc23)cc1 61718585 JDMKNQUIWVYMBG-LBPRGKRZSA-N 320.352 2.892 30 40 DFEB CCNC(=S)N/N=C/c1cc(Cl)c(OC)c(OCC)c1 7008262 JSXJONHOAWETPW-LZYBPNLTSA-N 315.826 2.565 30 40 DFEB CN(C)c1ccc(CNC(=O)CCc2ccc(C#N)cc2)cc1 10165730 SJZSPZWKZDODNS-UHFFFAOYSA-N 307.397 2.873 30 40 DFEB C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2ccc(F)cc2)C1=O 58290075 GBFBHTGGPJBEAN-SFHVURJKSA-N 323.327 2.665 30 40 DFEB Cc1cc([C@]2(C)NC(=O)N(Cc3ccccc3C#N)C2=O)c(C)o1 58225428 CHQFDEDDRMHPBZ-SFHVURJKSA-N 323.352 2.735 30 40 DFEB CCc1nc(N2CCOCC2)c(C#N)c2c1CSC(C)(C)C2 20828819 VAWLZXUCRCHQPV-UHFFFAOYSA-N 317.458 2.920 30 40 DFEB Cc1ccc(OCCCC(=O)N[C@]2(C#N)CCSC2)cc1C 96445253 GFXOOJMHXQJDFJ-KRWDZBQOSA-N 318.442 2.978 30 40 DFEB N#Cc1ccccc1COc1cccc(CNC[C@H](O)C2CC2)c1 69895862 GNOKTSJGSQQLOM-FQEVSTJZSA-N 322.408 2.998 30 40 DFEB C[N+](C)(C)c1ccc(/C=N/c2cccc3c(O)n[nH]c(=O)c23)cc1 18255909 XDMFZIGZQISUSB-YBFXNURJSA-O 323.376 2.576 30 40 DFEB N#Cc1ccc(CN2CCC(OC[C@@H]3CCCO3)CC2)cc1 89787646 QOLRIPMXBGGNSS-SFHVURJKSA-N 300.402 2.718 30 40 DFEB C=CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)NC 44085705 ZYVBZUQCMDSUGF-UHFFFAOYSA-N 317.414 2.583 30 40 DFEB O=C[C@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 225668739 STXLHHSOJAUSAI-ARFHVFGLSA-N 304.342 2.581 30 40 DFEB C[C@H]1CCCCN1c1nc(B2OC(C)(C)C(C)(C)O2)cs1 198085608 VGUUPHUJNIQSLC-NSHDSACASA-N 308.256 2.821 30 40 DFEB Cc1cc([C@H](C#N)C(=O)c2cnc3n2[C@H](C)CCC3)nc(C)n1 585140738 JBTSSFRKQMNUPI-YPMHNXCESA-N 309.373 2.677 30 40 DFEB N#Cc1cc(N2CCC(C(=O)NC3CC3)CC2)nc2ccccc12 2087130854 KMSUPSISFDKYHQ-UHFFFAOYSA-N 320.396 2.601 30 40 DFEB CCCNC(=O)[C@H](C#N)C(=O)c1cc2ccc(C)cc2nc1C 102017657 KSORVRLCFLTWMO-OAHLLOKOSA-N 309.369 2.700 30 40 DFEB N#Cc1ccccc1NC(=O)COC(=O)CCOc1ccccc1 3283857 QFMXNWMKSFCFFE-UHFFFAOYSA-N 324.336 2.509 30 40 DFEB COc1ccccc1CN/N=C/c1cccc(OC)c1OC 20761995 RLQCONZPEPHATO-XDHOZWIPSA-N 300.358 2.836 30 40 DFEB CSCc1nc2ccccc2n1CC(=O)N(C)C[C@@H](C)C#N 65568632 PNOYEIKOEARQCC-LBPRGKRZSA-N 316.430 2.517 30 40 DFEB N#Cc1ccsc1NC(=O)CCn1c(=O)oc2ccccc21 14136019 SZCNTIKLBAPJEO-UHFFFAOYSA-N 313.338 2.556 30 40 DFEB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(C#N)c1 7272792 HASMFHGAZOMVQG-UHFFFAOYSA-N 308.337 2.949 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)CSCc2ccncc2)n1 71803521 SNWFRVPTZIILIK-LBPRGKRZSA-N 303.412 2.956 30 40 DFEB N#Cc1ccccc1Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 69452790 KSSVWIRQBITJFL-UHFFFAOYSA-N 305.297 2.773 30 40 DFEB CC(C)(C#N)c1ccc(NS(=O)(=O)C[C@@H]2CCCCO2)cc1 71920789 DHRKWHPQZIDFLE-HNNXBMFYSA-N 322.430 2.799 30 40 DFEB N#CCCCn1ccc(NC(=O)N2CCC[C@H]2C2CCC2)n1 95399149 CXSBHWNUTIISSX-AWEZNQCLSA-N 301.394 2.983 30 40 DFEB CC(C)c1nc([C@@H]2COCCN2Cc2cccc(C#N)c2)no1 95999986 MOUDRHGPVZHHIL-HNNXBMFYSA-N 312.373 2.638 30 40 DFEB N#Cc1ccc(F)c(CNC2(C(=O)NCC3CC3)CCCC2)c1 85937264 VYKIMLHJLXOQEB-UHFFFAOYSA-N 315.392 2.626 30 40 DFEB C=CCOc1ccccc1/C=C1\SC(=O)N(CCOC)C1=O 408534649 TZSRZKXWYUSZEO-KAMYIIQDSA-N 319.382 2.934 30 40 DFEB C[C@@H](Cc1cccs1)/C(O)=N/S(=O)(=O)N1CCCCC1 76877666 HKXBUZCMSNPMHH-NSHDSACASA-N 316.448 2.614 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C2\CC[C@H]3CC[C@@H]2O3)c([N+](=O)[O-])c1 43761606 MIKAQBGDLKPQNF-AMRYZSNDSA-N 306.278 2.612 30 40 DFEB CC[C@@H](C)[C@H](N/C(O)=N/CCc1ccc(Cl)cc1)C(=O)O 82111704 LZSZJDHVNLQPGT-MFKMUULPSA-N 312.797 2.885 30 40 DFEB N#Cc1ccc(OCCNC(=O)Nc2cccnc2Cl)cc1 96441329 CDVSYNLVTBYXGK-UHFFFAOYSA-N 316.748 2.807 30 40 DFEB C[C@H](CC#N)N(C)Cc1cnc2ccc(Br)cn12 93090460 HZXBTXIBVMTHSY-SNVBAGLBSA-N 307.195 2.831 30 40 DFEB Cc1nnc(N2C[C@@H](C)O[C@H](c3ccsc3)C2)c(C#N)c1C 95413862 XXAUJLFZBYDVLU-BMIGLBTASA-N 314.414 2.993 30 40 DFEB C=CCn1c2c(ccc1=O)CCN(Cc1ccc(F)cc1)CC2 96196665 HRJFJFJUPXMJDV-UHFFFAOYSA-N 312.388 2.774 30 40 DFEB C[C@@H](N[C@@H]1COCC[C@]1(O)C#Cc1ccccc1)c1ccccc1 95951571 KUOWAYJZVDEAPU-DUXKGJEZSA-N 321.420 2.909 30 40 DFEB Cc1cc(CC(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)no1 74220427 CLXQBSIXPFAPNI-SJORKVTESA-N 309.369 2.824 30 40 DFEB C#C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 77312130 GFUSEGGPVQNTTK-WLCXVKOPSA-N 312.409 2.672 30 40 DFEB in-vitro CN(C)c1nc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cs1 97379185 YPZOPJDVPISQQA-UHFFFAOYSA-N 303.347 2.601 30 40 DFEB Cc1ccc(S(=O)(=O)N2CC(=O)C=Cc3ccccc32)cc1 5545479 DTJAFLGZMHVOPH-UHFFFAOYSA-N 313.378 2.786 30 40 DFEB CN(C)c1ccc(C=Nn2c(S)nnc2C(F)(F)F)cc1 245253819 GPJCOCLHHWONRW-UHFFFAOYSA-N 315.324 2.534 30 40 DFEB O=S(=O)(/N=C(\c1ccccc1)N1CCCC1)c1cccs1 105788994 LSQUNEBJDVJLHJ-FOCLMDBBSA-N 320.439 2.979 30 40 DFEB C=CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1 4839194 VWIFHKQIIBFOPN-SAPNQHFASA-N 306.365 2.760 30 40 DFEB COc1ccc(CC(=O)OCc2ccc(C#N)cc2)cc1OC 6424416 YWONCHXNSGRWNF-UHFFFAOYSA-N 311.337 2.861 30 40 DFEB C[C@@H](CNC(=O)NCc1cccc(C#N)c1)c1nccs1 97109863 NRESQQKCPHYUPP-NSHDSACASA-N 300.387 2.618 30 40 DFEB COc1ccccc1CNC(=O)Nc1cccc(OCC#N)c1 48516914 NENJYPQCXLHVOS-UHFFFAOYSA-N 311.341 2.919 30 40 DFEB COc1ccc(NC(=O)COc2ccc(C#N)cc2)c(OC)c1 5108443 VOEWOFQKYFVPOV-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB CC[C@H](Oc1ccccc1F)/C(O)=N/c1nc2ncccn2n1 75093687 JNQUVVORNAHMMJ-NSHDSACASA-N 315.308 2.709 30 40 DFEB N#Cc1cccnc1NCc1ccnc(OC2CCOCC2)c1 75138237 LTPRJPLQJQSMBC-UHFFFAOYSA-N 310.357 2.518 30 40 DFEB N/C(=N\c1ccc(Cl)c(F)c1)Nc1ncccc1[N+](=O)[O-] 225243517 JTXLLTOAQXFMBL-UHFFFAOYSA-N 309.688 2.841 30 40 DFEB CNc1nc(-c2ccc(OC)c(NC(=O)CC#N)c2)cs1 226098453 ZESSFTMJJPLZLY-UHFFFAOYSA-N 302.359 2.713 30 40 DFEB C#CCN1CCC(C(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)CC1 98093044 ISOASUMFEPOLEE-UONOGXRCSA-N 316.367 2.569 30 40 DFEB COc1cccc2cc(C(N)=O)/c(=N/c3ccccc3C#N)oc12 5125371 GUARZKXZDAQMAM-UZYVYHOESA-N 319.320 2.644 30 40 DFEB CN1CCN(Cc2ccc(C(=O)c3ccccc3C#N)cc2)CC1 22027878 MYZRALJOSSOKRX-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB COc1cccc2cc(/C(C)=N/NC(=S)NC3CC3)oc12 44063067 PQTMOLDLSQGOLO-RQZCQDPDSA-N 303.387 2.792 30 40 DFEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(C(=O)OC)cc2)o1 27562347 FPUKMRBHPKPQGR-GIJQJNRQSA-N 310.313 2.812 30 40 DFEB O=C1Oc2ccccc2C(=O)/C1=C\NC(=S)Nc1ccccc1 104300811 GFZPEGJPBLZUOY-JLHYYAGUSA-N 324.361 2.659 30 40 DFEB C=CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccsc1 58413611 NOTIKUMFWYOLLS-UHFFFAOYSA-N 314.410 2.693 30 40 DFEB Cc1ccc([C@@]2(C)NC(=O)N(Cc3ccccc3C#N)C2=O)cc1 3379779 CTGOUXVZCKSOCC-LJQANCHMSA-N 319.364 2.834 30 40 DFEB C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1Cc1ccccc1C#N 65593259 LIOVZWFPGCJYLM-CXAGYDPISA-N 305.381 2.926 30 40 DFEB C#CCSc1nnnn1-c1cc(OC)c(Cl)cc1Cl 6641140 UNDREAJUFWZFOU-UHFFFAOYSA-N 315.185 2.703 30 40 DFEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 7218106 XRSGUQLHYIKKJK-LLVKDONJSA-N 304.346 2.737 30 40 DFEB N#Cc1cn(Cc2nc(-c3ccoc3)no2)c2ccccc2c1=O 70037590 YLBWOSZYQLIWST-UHFFFAOYSA-N 318.292 2.564 30 40 DFEB O=C[C@@H]1[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 225668528 IUWALDZCOLQEAC-BZUAXINKSA-N 304.342 2.581 30 40 DFEB Cc1nc2n(n1)C[C@@H](Nc1cc(C#N)ccc1C(F)(F)F)CC2 97163571 JTVNSFZEEOAWND-NSHDSACASA-N 321.306 2.904 30 40 DFEB C=CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2cccc(C)c21 31807688 QOENKBLWFJNOHJ-QGZVFWFLSA-N 308.341 2.529 30 40 DFEB COC(=O)C1(NCc2ccc(C#N)cc2Br)CCC1 97109630 WLXHVEGTTZEGGU-UHFFFAOYSA-N 323.190 2.506 30 40 DFEB Cn1c(/C=N/N=C/c2nc3ccccc3n2C)nc2ccccc21 255190692 YUTIRPNZUNACRK-AYKLPDECSA-N 316.368 2.913 30 40 DFEB N#C[C@H](NC(=O)[C@H](O)c1ccccc1)c1ccc(Cl)cc1 73455127 RMJRKBXLNNTNGZ-LSDHHAIUSA-N 300.745 2.754 30 40 DFEB C=C(C)CNC(=O)NCc1c(C)nn(Cc2ccccc2)c1C 161430486 IKCMHIRSRCIEAQ-UHFFFAOYSA-N 312.417 2.924 30 40 DFEB C=C(C)CNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@H](C)C1 156583014 UWYUYTIUMGEJIO-GASCZTMLSA-N 317.433 2.993 30 40 DFEB C[C@@H]1Oc2ccc(Nc3ccc(C#N)cc3[N+](=O)[O-])cc2NC1=O 32808498 LRTTXQRHSZGWBU-VIFPVBQESA-N 324.296 2.929 30 40 DFEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)o1 58250886 ZBUPHJQEQAYOCK-FNORWQNLSA-N 316.309 2.980 30 40 DFEB Cc1ccc(S(=O)(=O)O/N=C2/CCOc3ccccc32)cc1 4199585 OIKJHGFOZHCOLT-ICFOKQHNSA-N 317.366 2.887 30 40 DFEB C[C@H](c1ccccc1)[C@H](CO)NC(=O)Nc1ccc(C#N)cc1 71893119 NDIXWYIUPFKTDN-DYVFJYSZSA-N 309.369 2.844 30 40 DFEB C=C(Cl)CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O 9882599 SLQCEEPFISXPQE-INIZCTEOSA-N 304.777 2.913 30 40 DFEB Cc1nn(C)c(C)c1/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1 408976107 PDHUBFGDDVETOX-CXUHLZMHSA-N 301.350 2.762 30 40 DFEB NCCO/N=C(/CCCC(=O)O)c1ccc(C(F)(F)F)cc1 38482454 KUIZEDQDELAFQK-UNOMPAQXSA-N 318.295 2.640 30 40 DFEB CN(C)C(=O)Cc1ccccc1NCc1cc(C#N)ccc1F 96453408 DEHSRRVMWPDVGC-UHFFFAOYSA-N 311.360 2.940 30 40 DFEB CC/N=C(/NCc1cc(C)on1)N[C@@H](C)c1ccccc1OC 95397081 KUYCGUMZQZGPIK-ZDUSSCGKSA-N 316.405 2.808 30 40 DFEB C[C@H]1CN(C)[C@@H](C)C/C1=N\OC(=O)COc1ccc(Cl)cc1 16608308 BHRGAIXACRWESQ-UOCPZWJTSA-N 324.808 2.978 30 40 DFEB FC(F)(F)C(F)(F)C(F)(F)c1nnnn1-c1ccccc1 4984235 OSBXTOJUJNHUFN-UHFFFAOYSA-N 314.164 2.952 30 40 DFEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc(Cl)cn1 103155931 BDQIQBDCNMEDFB-DHZHZOJOSA-N 300.701 2.833 30 40 DFEB C/C(=N\NC(=S)NCc1ccco1)c1cccc([N+](=O)[O-])c1 16791140 CJGFIYWCXJDZDZ-MHWRWJLKSA-N 318.358 2.576 30 40 DFEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccs1 101042365 FGBWBNDZYDGSHA-ZTYOMDHBSA-N 312.354 2.723 30 40 DFEB C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1[C@H]2CCC[C@H]12 101756087 ZZDACBVPAFYKIT-PRXAMGSTSA-N 320.339 2.788 30 40 DFEB COc1ccccc1[C@@H](C)N(C)CC(=O)N[C@](C)(C#N)C(C)C 106085081 SGTBDEILZYSIGQ-RDTXWAMCSA-N 317.433 2.742 30 40 DFEB CC(=O)N(CCC(=O)Nc1ccccc1C#N)Cc1ccccc1 102831115 UNTDYPSOFXFDBH-UHFFFAOYSA-N 321.380 2.936 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c(c1)OCCO2 5108633 YONONHKJVIVBRE-GFCCVEGCSA-N 324.336 2.735 30 40 DFEB Cc1ccc(CC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 7069543 WCYXEJMJXIOXPZ-UHFFFAOYSA-N 308.337 2.591 30 40 DFEB C=CCOC1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OC)cc2)CC1 83943804 DEEBPIWIFSHHEB-ZWKOTPCHSA-N 315.413 2.992 30 40 DFEB COc1cc(C#N)cc(Cl)c1OCc1ccc(C(N)=O)cc1 22142055 FDIWGRVDBOBMKB-UHFFFAOYSA-N 316.744 2.898 30 40 DFEB N#Cc1ccnc(SC[C@@H](O)COCc2ccccc2)c1 76492744 SRLMRAAOOMEZTQ-HNNXBMFYSA-N 300.383 2.623 30 40 DFEB N#CCOc1cccc(CNC(=O)N2C[C@@H]3CC=CC[C@H]3C2)c1 96440248 JETWDNQBLYYYPZ-HOTGVXAUSA-N 311.385 2.697 30 40 DFEB COc1cc(/C(C)=N/OC(=O)c2ccco2)cc(OC)c1OC 16137267 SPGIHOMVGYZEJX-LICLKQGHSA-N 319.313 2.886 30 40 DFEB O=C1CCCC2=C1[C@H](c1nc3ccccc3[nH]1)c1c(O)n[nH]c1N2 18195531 KYTKCNNUZMAXOM-ZDUSSCGKSA-N 321.340 2.556 30 40 DFEB Cc1cc(C)c(NC(=O)CO/N=C(\N)c2cccs2)c(C)c1 50512861 BMPQDOKGWDUGQI-UHFFFAOYSA-N 317.414 2.949 30 40 DFEB CCc1cc2oc(=O)cc(Cn3cnc(C#N)n3)c2cc1Cl 32885761 ORTYYHLALIXRLF-UHFFFAOYSA-N 314.732 2.520 30 40 DFEB Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccc(Cl)nc1 1386954 NJVPIULSAGMWNY-OMCISZLKSA-N 313.144 2.621 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc2c(c1)OCO2 7658705 POQYNMFZKSGDND-LLVKDONJSA-N 311.293 2.660 30 40 DFEB O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=C1NCCS1 20800924 GAPLSWYRFBBCJF-UHFFFAOYSA-N 307.802 2.904 30 40 DFEB COc1ccc(/C=N/c2ccccc2C(=O)N2CCOCC2)cc1 101548133 BNKLOCFAIFRDCG-XSFVSMFZSA-N 324.380 2.918 30 40 DFEB CC(C)N1CCN(c2ccc(C(=O)O[C@@H](C)CC#N)cc2)CC1 96004895 JCXNHUTXJJNOPE-HNNXBMFYSA-N 315.417 2.676 30 40 DFEB CC1(C)OB(c2cncc(Br)c2Cl)OC1(C)C 307647439 NQQSLHQVINHYBQ-UHFFFAOYSA-N 318.407 2.797 30 40 DFEB CC(C)C[C@H](C#N)NC(=O)CSCc1nc2ccccc2[nH]1 69583802 CQJLKQNCKNBDCC-GFCCVEGCSA-N 316.430 2.851 30 40 DFEB CC[C@H]1CC[C@H](C)N1C(=O)COc1ccc(C#N)cc1OC 95459196 YCMINSXLBYNNLQ-JSGCOSHPSA-N 302.374 2.735 30 40 DFEB N#Cc1cccc(SCC(=O)N2CCO[C@H]3CCCC[C@@H]32)c1 89780772 MDYOMTKBDFAVFY-HOTGVXAUSA-N 316.426 2.820 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 225858252 ULZWRCANPNKCOD-UHFFFAOYSA-N 316.449 2.789 30 40 DFEB CN(CC#CCNC(=O)c1ccc(F)cc1)Cc1ccccc1 75165120 ZKNSCJBFRHSUCH-UHFFFAOYSA-N 310.372 2.691 30 40 DFEB N#Cc1cc(F)c(N2CCN(Cc3ccccn3)CC2)c(F)c1 96453275 QSTLRVAWQMAKSB-UHFFFAOYSA-N 314.339 2.554 30 40 DFEB O=C1C=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc21 16245321 SIBLFLUGCFHQND-NTCAYCPXSA-N 303.364 2.679 30 40 DFEB [O-][n+]1onc2cc(/C=N/c3ccc(Br)cc3)ccc21 16400493 ZTUBIQMSNCNJQX-OVCLIPMQSA-N 318.130 2.974 30 40 DFEB COc1ccccc1/C(N)=N/OCc1nnc(-c2ccccc2)o1 50512421 RSHLUGAKDUAAKU-UHFFFAOYSA-N 324.340 2.582 30 40 DFEB N#Cc1cccc(S(=O)(=O)NCCCCc2ccccc2)c1 32855691 ZYDOBWXOTUEKDP-UHFFFAOYSA-N 314.410 2.859 30 40 DFEB N#C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@@H]1CCOC1 79545721 XIZYKTFUXYDRFT-LDYMZIIASA-N 316.254 2.503 30 40 DFEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)Cc1ccco1 44874224 BYFMENUWOHGKCA-AWEZNQCLSA-N 303.406 2.785 30 40 DFEB C/C(=N\c1cccc(N)c1)c1c(O)c2ccccc2n(C)c1=O 100362627 BWIQTVUYNVMRKR-RGVLZGJSSA-N 307.353 2.967 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccnc1Cl 100149854 DUFWEYCHIUFBMA-CPNJWEJPSA-N 313.748 2.926 30 40 DFEB N#C[C@@H](C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccn1 49456631 KQAIKGRDGOFGLW-MRXNPFEDSA-N 319.364 2.694 30 40 DFEB C[C@@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(C#N)cc1 5212920 DXTQRKYWOWXZBY-LLVKDONJSA-N 323.381 2.720 30 40 DFEB C=CCn1cnnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C 6589025 CARUMRCNHHMHHX-UHFFFAOYSA-N 318.402 2.587 30 40 DFEB COCCOc1ccccc1C(=O)[C@@H](C#N)c1nc(C)cs1 66504302 AXWZNPPQJGGISF-CYBMUJFWSA-N 316.382 2.967 30 40 DFEB Cc1ccc(C(=O)[C@H](C#N)c2nnnn2-c2ccc(C)cc2)cc1 16291738 AVCAUSWHTVLIQG-INIZCTEOSA-N 317.352 2.769 30 40 DFEB CCOCCOc1c(Br)cc(C#N)cc1OC 97082575 GKNGJFGZZSWJJX-UHFFFAOYSA-N 300.152 2.745 30 40 DFEB CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 75094483 CAEADDGLDFOIMU-HNNXBMFYSA-N 314.385 2.699 30 40 DFEB CCn1ncc(/C=N/Nc2nc(C)cc(C(F)(F)F)n2)c1F 225390991 OVFGRGJEKWLIBN-YAXRCOADSA-N 316.262 2.605 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/C=C/c1ccccc1)C31CC1 100058674 XIHCHANVPWTXJU-DAGMACSWSA-N 318.376 2.883 30 40 DFEB O=C1CCCC2=C1[C@H](c1cccc(F)c1F)Nc1nonc1N2 20719524 ZODIPVWDHTVCGD-ZDUSSCGKSA-N 318.283 2.934 30 40 DFEB CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(Cl)nn2)c1 20757161 OIXNEXYNCYSAHG-RQZCQDPDSA-N 303.753 2.925 30 40 DFEB N#CC1(C#N)[C@H]2CCCC[C@@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccco1)O3 101040240 VEZFHWQYKDHODL-BQGCOEIASA-N 322.324 2.788 30 40 DFEB COc1ccc(-c2nnc([C@H](C)N(C)C[C@@H](C)C#N)o2)cc1 65466497 HPZOVOYNDBUVSQ-RYUDHWBXSA-N 300.362 2.898 30 40 DFEB CCC[C@H](NC(=O)c1ccc(C#N)cc1)c1nnc2ccccn12 69416329 XNPIDEASPVESGF-HNNXBMFYSA-N 319.368 2.872 30 40 DFEB O=C1CCCC2=C1[C@@H](c1ncc[nH]1)c1cc3c(cc1N2)OCO3 18196681 KMUJQIHUZUWSOE-HNNXBMFYSA-N 309.325 2.703 30 40 DFEB N#Cc1ccc(/C=C/CN2CCN(Cc3ccncc3)CC2)cc1 97376967 UBMQIIVDNFHZBR-OWOJBTEDSA-N 318.424 2.784 30 40 DFEB C=C[C@]12CCC[C@H]1N(Cc1ccccc1)[C@H](C(=O)OCC)O2 226086262 QNDVOWDCFRVADD-RYRKJORJSA-N 301.386 2.885 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1nccs1)C2 96039601 GCCCHZHBLSOKRI-GDBMZVCRSA-N 308.447 2.717 30 40 DFEB CCN(Cc1ccoc1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O 96483151 CVQQHVQJOFLAEE-KRWDZBQOSA-N 309.369 2.779 30 40 DFEB Cc1nn(CN(C)Cc2ccc(C#N)cc2)c(=O)c2ccccc12 40511129 LXMLHUMJWNVMAA-UHFFFAOYSA-N 318.380 2.666 30 40 DFEB C[C@]12CC[C@@](C)(C(=O)OCCOC(=O)c3ccccc3)C[C@H]1O2 5534815 BZWBYIYAILBAGK-OLMNPRSZSA-N 318.369 2.734 30 40 DFEB C=C(C)CNC(=O)Nc1ccccc1CN1C[C@H](C)O[C@@H](C)C1 156583169 UWYUYTIUMGEJIO-GJZGRUSLSA-N 317.433 2.993 30 40 DFEB Cc1cc(C)nc(/N=C(/N)NCCc2ccc(Cl)cc2)n1 20353377 YVGWOCRUOYJXOU-UHFFFAOYSA-N 303.797 2.525 30 40 DFEB COc1cc(/C=N\c2ccc(N3CCOCC3)cc2)ccc1O 104388504 DGTCGNJDVGWKPJ-UYRXBGFRSA-N 312.369 2.988 30 40 DFEB N#Cc1c(Cn2cnc3cc(F)ccc3c2=O)cn2ccccc12 25244202 LFEYRAUPXDUEOC-UHFFFAOYSA-N 318.311 2.708 30 40 DFEB CCc1ccccc1OCC(=O)Nc1cc(C)nn1CCC#N 58227546 DNHDKQKBUNUCAM-UHFFFAOYSA-N 312.373 2.685 30 40 DFEB Cc1cc([C@]2(C)NC(=O)N(Cc3ccc(C#N)cc3)C2=O)c(C)o1 58201607 SCKMWOXHLYKNBC-SFHVURJKSA-N 323.352 2.735 30 40 DFEB C=C(C)CN(CC)C(=O)CN(CC(OC)OC)c1ccccc1 96012826 UFUPSFDDIGUOCD-UHFFFAOYSA-N 320.433 2.537 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)CCc1ccccc1 6375293 UQXGBVDJOFDPQF-UHFFFAOYSA-N 314.366 2.734 30 40 DFEB CC/N=C1/S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1CC 408929989 QOFGLKAJGZQTGM-CCQVQAEASA-N 321.358 2.613 30 40 DFEB C#CCNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C 89547862 HUOSNNPTIHDLDZ-UHFFFAOYSA-N 307.275 2.767 30 40 DFEB C=CCCC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC 66331608 GJEDAZUFCSWHKI-ZDUSSCGKSA-N 313.394 2.758 30 40 DFEB Cc1occc1/C(O)=N/S(=O)(=O)c1cccc2cccnc12 96409094 AVLXOJZWJNJGDN-UHFFFAOYSA-N 316.338 2.830 30 40 DFEB CC/N=C(/NCCc1csc(C)n1)NCc1cccs1 95397072 SCZNRQQCAYGFKP-UHFFFAOYSA-N 308.476 2.811 30 40 DFEB CCOc1cc(/C=N/O)cc(I)c1OC 13747722 PVXOWUOVYXNGSI-WUXMJOGZSA-N 321.114 2.507 30 40 DFEB N#CC1(c2ccccc2)CCN(c2nccn3nccc23)CC1 1888928808 ZONNQCWAMZXEHV-UHFFFAOYSA-N 303.369 2.791 30 40 DFEB CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 7224541 LXJQVJQYTQUFNL-LBPRGKRZSA-N 322.368 2.956 30 40 DFEB COC(=O)c1ccc(/C=C2\COc3c(OC)cccc3C2=O)o1 58250118 VQGKZOBNJRFMDQ-CSKARUKUSA-N 314.293 2.734 30 40 DFEB O=C1C=C(NCCc2nc3ccccc3[nH]2)C(=O)c2ccccc21 100349624 NONCMHLIUKZDJA-UHFFFAOYSA-N 317.348 2.658 30 40 DFEB Cc1n[nH]c(C)c1[C@@H]1COCCN1Cc1ccc(C#N)cc1F 95980488 KRHYXRVCAMPGLU-INIZCTEOSA-N 314.364 2.611 30 40 DFEB Cc1nnc(N/N=C/c2ccccc2)n1/N=C/c1ccccc1 5395808 ASFZTLPLTWOYOR-KLCVKJMQSA-N 304.357 2.915 30 40 DFEB Clc1cccc(N/N=C/Cc2nnnn2-c2ccccc2)c1 5604624 YQYPAKLQOMVQDG-LICLKQGHSA-N 312.764 2.956 30 40 DFEB Cc1c(S(=O)(=O)N[C@]2(C#N)CC2(C)C)oc2ccc(F)cc12 578408305 VAVFUKRFSDGCLQ-HNNXBMFYSA-N 322.361 2.851 30 40 DFEB N#CCCn1nc(SCc2ccccc2)c(=S)[nH]c1=O 6575174 DNQASDJHVZHCPY-UHFFFAOYSA-N 304.400 2.507 30 40 DFEB Cc1cc([C@@H]2CCCN2CC(=O)Nc2cccc(C#N)c2)no1 27880814 JKZPLBALHJUVDO-INIZCTEOSA-N 310.357 2.630 30 40 DFEB Cc1nc(C/C(N)=N/OCc2cccc([N+](=O)[O-])c2C)cs1 58342555 FVEQCKHZRQIRCD-UHFFFAOYSA-N 320.374 2.700 30 40 DFEB O=C(O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 2330350 HHFRACDVWIASET-QPEQYQDCSA-N 302.307 2.828 30 40 DFEB Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1C 5012161 VTMDVOUUOOSYFX-UHFFFAOYSA-N 318.380 2.896 30 40 DFEB C=CCN(CC=C)c1nc2ccccc2nc1[C@H](C#N)C(=O)OC 4898136 RDXSGELVNNNSDX-ZDUSSCGKSA-N 322.368 2.588 30 40 DFEB N#Cc1cccnc1NCCOC(=O)c1cncc2ccccc12 97084191 FTDQVPGRISODPU-UHFFFAOYSA-N 318.336 2.770 30 40 DFEB C#CC[C@@H](Nc1nc(-c2ccccc2)c2ccccc2n1)C(N)=O 89261490 CFRDSUUGUKKWEA-MRXNPFEDSA-N 316.364 2.586 30 40 DFEB CCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225797485 GQDXWWROJBQFHG-MRXNPFEDSA-N 304.346 2.627 30 40 DFEB CCO[C@H]1C[C@@H](O)C12CCN(c1c(Cl)cccc1C#N)CC2 96429565 DUICEMLAXZSIAJ-CABCVRRESA-N 320.820 2.968 30 40 DFEB C=CCN(CC1CCCCC1)C(=O)c1ccnc(C(=O)O)c1 237976157 KGERMJOKMBUWSL-UHFFFAOYSA-N 302.374 2.988 30 40 DFEB O/N=C1C(=N/O)\N(c2ccccc2)C(=S)N\1c1ccccc1 18251611 YSOJOPOHRLMDJD-DISAMGIASA-N 312.354 2.874 30 40 DFEB C#C[C@](C)(CC)NC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 4770932 JTKLKCJLOPRQRL-GOEBONIOSA-N 304.777 2.751 30 40 DFEB Cc1c(F)cc(C#N)cc1NC(=O)c1cn(-c2ccccc2)nn1 40553612 HHKOLQZGJZAYRK-UHFFFAOYSA-N 321.315 2.839 30 40 DFEB N#C[C@H](C(=O)NCc1ccco1)C(=O)c1ccc(Cl)cc1 103502282 RGHPXWTUCSQANE-ZDUSSCGKSA-N 302.717 2.572 30 40 DFEB C#Cc1cccc(NC(=O)c2ccccc2S(=O)(=O)CC)c1 23010126 CEESMXRUBLKIFH-UHFFFAOYSA-N 313.378 2.714 30 40 DFEB N#CCc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1 25865764 KWQXPCNYKKNIBP-IBGZPJMESA-N 322.408 2.551 30 40 DFEB N#Cc1c(Cl)nsc1N1CCN(c2ccccc2O)CC1 47405211 QOHMIINCVSNWPK-UHFFFAOYSA-N 320.805 2.700 30 40 DFEB Cc1nc2ccccc2n1C[C@H](O)COc1ccc(C#N)cc1 48373900 KFFHUAPWXHWLBL-HNNXBMFYSA-N 307.353 2.656 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)CC[C@@H]2CCCO2)cc1C 48474680 CUBXKZPICZLSEJ-ZDUSSCGKSA-N 311.403 2.908 30 40 DFEB N#Cc1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2 5725586 NJMKBXYBPXZXPL-MNOVXSKESA-N 318.398 2.938 30 40 DFEB CCC[C@@H](C#N)NC(=O)Cc1ccc(OC(F)(F)F)cc1 69438416 HUUHIEUKEAGBJX-NSHDSACASA-N 300.280 2.936 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)c2ccc(-n3cncn3)c(C)c2)n1 76089963 HQAUENQLGGEKJA-ZDUSSCGKSA-N 323.381 2.831 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(OC(C)C)c(OC)c2)C1=O 409134758 POMGIGWWUKQLDC-UKTHLTGXSA-N 316.357 2.561 30 40 DFEB CC(C)N(CCc1nccs1)c1ccc([N+](=O)[O-])c(C#N)n1 225545645 DELGHGSYUXUFJW-UHFFFAOYSA-N 317.374 2.775 30 40 DFEB CC[C@H](C)n1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225834021 HGKVSHIFMQQTMI-NSHDSACASA-N 300.362 2.896 30 40 DFEB C=C(C)COCCNC(=O)NC1CCN(c2ccccc2)CC1 96474907 NAEZTOYQEZZJSG-UHFFFAOYSA-N 317.433 2.547 30 40 DFEB CC(C)[C@H](CO)N(Cc1ccccc1)C(=O)c1ccc(C#N)cn1 195563128 PSRDSNODHKLIGU-SFHVURJKSA-N 323.396 2.613 30 40 DFEB N#Cc1cccc(CN(C[C@H]2CCCO2)C[C@H]2CCCO2)c1 47774871 CZYWILRSUADAOU-QZTJIDSGSA-N 300.402 2.718 30 40 DFEB Cn1c(-c2ccccc2)c([N+](=O)[O-])c(C(F)(F)F)c(C#N)c1=O 3171895 TZZWYSOAWDVEIT-UHFFFAOYSA-N 323.230 2.851 30 40 DFEB CN(Cc1ccco1)S(=O)(=O)c1cc(Cl)ccc1C#N 46796786 JSKSSAXVPCXUJU-UHFFFAOYSA-N 310.762 2.625 30 40 DFEB Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)c(C#N)c1C 26717094 WFGYRXSTECPTPM-UHFFFAOYSA-N 307.275 2.799 30 40 DFEB COc1cc(/C=N/N(C)C)ccc1OC(=O)c1cccs1 3308817 CPYKKNIUEKBWLS-MHWRWJLKSA-N 304.371 2.871 30 40 DFEB CN(C[C@H]1CCCN1C(=O)c1cc(C#N)cn1C)c1ccccc1 95409209 KXBZZUIKUXTBLQ-QGZVFWFLSA-N 322.412 2.638 30 40 DFEB CC(C)[C@@H]1CCCN1C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 96403599 AUJIUHADKHDBKZ-INIZCTEOSA-N 323.400 2.587 30 40 DFEB C#CCOc1ccc2ccccc2c1/C=N/n1cnnc1S 408808795 FNLFFKUSIQHTTL-VCHYOVAHSA-N 308.366 2.614 30 40 DFEB N#Cc1cnc2cc(-c3ccc(Br)cc3)nn2c1N 408927995 ZHXVAYMXFVPGQK-UHFFFAOYSA-N 314.146 2.613 30 40 DFEB C[C@@H]1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1 198088899 ZIGOYEQJOIBRTH-CYBMUJFWSA-N 302.227 2.617 30 40 DFEB Cc1nn(C(F)F)c(C)c1CC(=O)[C@H](C#N)c1ccc(F)cn1 80419834 CKIHCBZVXHSZIP-GFCCVEGCSA-N 322.290 2.848 30 40 DFEB N#Cc1c(Cl)nsc1NCCCOC[C@@H]1CCCO1 96429092 USQDQPJWJIQESN-VIFPVBQESA-N 301.799 2.666 30 40 DFEB Cc1cc([C@@H](C#N)C(=O)c2cnc3n2[C@@H](C)CCC3)nc(C)n1 585140736 JBTSSFRKQMNUPI-WCQYABFASA-N 309.373 2.677 30 40 DFEB N#C[C@H](NC(=O)c1cc(C2CC2)nc2ccccc12)[C@@H]1CCOC1 69562360 QIZPGIQNSSKKEO-ACJLOTCBSA-N 321.380 2.771 30 40 DFEB COc1ccc(Cn2cc(NC(=O)C(C)(C)C)cn2)cc1C#N 95442469 HUODYMDZCQJVRL-UHFFFAOYSA-N 312.373 2.796 30 40 DFEB CC(C)(C)OC(=O)N/C(Cc1ccc([N+](=O)[O-])cc1)=C1\CO1 1560406124 XOGHEORCTBKNER-OUKQBFOZSA-N 306.318 2.904 30 40 DFEB CCC[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2CCC 100996692 WTSGIVCMTKMCOB-ZNEHSRBWSA-N 300.362 2.869 30 40 DFEB C=C(C)COc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1 489516 QFOKOQGQTUAMOL-UHFFFAOYSA-N 302.326 2.772 30 40 DFEB biogenic CCCCn1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O 3251460 AYAYWANQOGVFJN-UHFFFAOYSA-N 310.353 2.765 30 40 DFEB C=CCn1c([C@H](C)NC(=O)c2ccc(OC)cc2)n[nH]c1=S 4739075 LDDGSHVIYQAITN-JTQLQIEISA-N 318.402 2.626 30 40 DFEB O=C(O)COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1 409044411 BYKFAJCENHIGQV-CXUHLZMHSA-N 300.270 2.809 30 40 DFEB CCOCCC/N=C(/NCc1csc(C)n1)N[C@@H](C)CC 71804076 APSGCZCFGKWBFB-LBPRGKRZSA-N 312.483 2.712 30 40 DFEB COc1cc(NC(=O)CNc2cccc(C#N)c2)cc(OC)c1 7990811 DFOLOCODIAGGTH-UHFFFAOYSA-N 311.341 2.626 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN(Cc3cccc(C#N)c3)C2)n1 69816872 BQQHSOVVAMAPNP-SFHVURJKSA-N 309.417 2.679 30 40 DFEB O=C(/C=C/c1ccc(Cl)c(Cl)c1)ON1C(=O)CCC1=O 97940153 WGTFIGUKJPJXNT-QHHAFSJGSA-N 314.124 2.614 30 40 DFEB N#Cc1ccnc(NCCCC(=O)N2CCc3ccccc32)c1 283785033 RBRKAGJBCNOANI-UHFFFAOYSA-N 306.369 2.735 30 40 DFEB COC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1 54861074 VLIDVBZMBGDWLU-UHFFFAOYSA-N 304.375 2.926 30 40 DFEB CC(C)S(=O)(=O)CCCOc1ccc(C#N)c(Cl)c1 190275270 FBGSJHOYAMMJEY-UHFFFAOYSA-N 301.795 2.804 30 40 DFEB CCc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(Cl)=C2)cc1 16689250 ZVQVERDYNMDHTC-WJDWOHSUSA-N 309.774 2.640 30 40 DFEB CC1(C)OB(c2cnn(-c3ccc(Cl)cc3)c2)OC1(C)C 203613310 ZZYBSNLIEOCZBM-UHFFFAOYSA-N 304.586 2.825 30 40 DFEB N#CC1(C#N)[C@@H](c2ccco2)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3 4127233 BVDKVZYFFOFXQL-NSNWQYSKSA-N 322.324 2.788 30 40 DFEB COc1ccc(C[C@@](C#N)(CO)c2nc3ccccc3[nH]2)cc1 545697 BQYHDHWSPABAJV-GOSISDBHSA-N 307.353 2.568 30 40 DFEB CCCOc1ccc(C2=[N+]([O-])[C@@](C)(C(C)=O)N(O)C2(C)C)cc1 7813435 OSTMRSLSQRVZMF-QGZVFWFLSA-N 320.389 2.563 30 40 DFEB N#CC1(C(=O)NCc2ccccc2-n2ccnc2)CCCCC1 57433782 RJICNFAPNKVWGL-UHFFFAOYSA-N 308.385 2.963 30 40 DFEB Cc1c(CN[C@H]2CCN(Cc3ccccc3)C2)cc(C#N)n1C 57985126 DXRYLIPIGVLJIW-SFHVURJKSA-N 308.429 2.569 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)[C@@H]1CCCO1 27894475 ZVOPYGIVOAONQT-RISCZKNCSA-N 313.357 2.548 30 40 DFEB Cc1nc2ccc(C(=O)N(CCC#N)CCC#N)cc2nc1C 58328802 AEVOMTRIQSBGOG-UHFFFAOYSA-N 307.357 2.516 30 40 DFEB N#Cc1ccc(C(F)(F)F)c(NCc2ccc(C(N)=O)o2)c1 97096872 MFKRSRZGUJFXFO-UHFFFAOYSA-N 309.247 2.881 30 40 DFEB C=CCn1c(CCCC)nnc1SCC(=O)NC(C)(C)C 408560504 JGTUMFBOLLTNLV-UHFFFAOYSA-N 310.467 2.814 30 40 DFEB Cc1cc(Br)ccc1C(=O)NC1(C#N)CCOCC1 96406429 HWCYDQVDKVADBY-UHFFFAOYSA-N 323.190 2.560 30 40 DFEB COc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OC(F)F 8511545 VVAODXVJJISXQM-GIDUJCDVSA-N 314.317 2.741 30 40 DFEB Cc1ccc(S(=O)(=O)On2cc(F)c3ccccc32)cc1 36533683 PFERCYPIMUCJLG-UHFFFAOYSA-N 305.330 2.906 30 40 DFEB CN(C)C(=O)CCCSc1nc2c(cc1C#N)CCCC2 187824124 CEQVGHYGMUZFCG-UHFFFAOYSA-N 303.431 2.793 30 40 DFEB C=CCCCN(C)C(=O)c1ccc(Cl)c(N2CCNC2=O)c1 96431162 VHNKJFXPWUMLSR-UHFFFAOYSA-N 321.808 2.908 30 40 DFEB C=CCCS(=O)(=O)N1CCC[C@@H]1CC(=O)c1ccccc1 96496161 IWNXGYQIFPZIFC-OAHLLOKOSA-N 307.415 2.630 30 40 DFEB N#CCc1nccn1CCC(=O)Nc1cccc(C(F)(F)F)c1 96484735 KUAREYLZNKAMCY-UHFFFAOYSA-N 322.290 2.997 30 40 DFEB Cn1cccc1[C@H]1CCCN1C(=O)COc1ccccc1C#N 72905533 NBIVIWOQCRMBPR-MRXNPFEDSA-N 309.369 2.639 30 40 DFEB N/C(=N\OCC(=O)Nc1cccc(Cl)c1)c1ccccc1 5295610 ZLKPEKQAQCVWQX-UHFFFAOYSA-N 303.749 2.616 30 40 DFEB O=CN1CCN([C@H]2CCCCCCCCCC/C2=N/O)CC1 5621505 NFOHEQBJOGPBFR-HMNTXPNISA-N 309.454 2.874 30 40 DFEB Cn1nnnc1S[C@H]1CC/C=C/CC/C=C/CC/C1=N/O 100976966 YHIXGVBXPJDYAW-AFAVNNMOSA-N 307.423 2.968 30 40 DFEB C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)C[C@@H]1C=CCC1)C2 107711818 SZCPCMANKABQED-ZIFCJYIRSA-N 319.445 2.943 30 40 DFEB Cc1ccsc1[C@H]1C2=C(CC(C)(C)CC2=O)N=C2N=CNN21 13132186 IGIZMOMXCYQAAX-CYBMUJFWSA-N 314.414 2.959 30 40 DFEB CC(C)c1cc(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)n[nH]1 68402781 APNIOOIZOQGHPO-AWEZNQCLSA-N 304.300 2.806 30 40 DFEB Cc1cc(F)ccc1N1CCC[C@H](NC(=O)C(C)(C)C#N)C1 71910077 HTBYVEDPBRYERG-AWEZNQCLSA-N 303.381 2.769 30 40 DFEB N#Cc1c([C@H]2CCOC2)cc(-c2cc3ccccn3c2)nc1N 71759803 KIHOZFGJAWOOKL-LBPRGKRZSA-N 304.353 2.959 30 40 DFEB CN(C)CC#CCNC(=O)Cc1ccc(-c2ccccc2)cc1 75164326 MITDSQVIFUHQCX-UHFFFAOYSA-N 306.409 2.577 30 40 DFEB C=CCN1CCC2(CC1)CN(C(C)=O)Cc1cc(C)ccc1O2 19219540 WSKNJLBSVYDBCO-UHFFFAOYSA-N 314.429 2.757 30 40 DFEB O=C1C=CC(=NOS(=O)(=O)c2ccc3ccccc3c2)C=C1 5555499 PXLYJNHRTLZCBC-UHFFFAOYSA-N 313.334 2.596 30 40 DFEB CNS(=O)(=O)c1cccc(/C(C)=N/OCc2ccccc2)c1 43954471 NLGJBGRUHQXMEH-QGOAFFKASA-N 318.398 2.536 30 40 DFEB C#CCN(CC(=O)NC1(C#N)CCCC1)[C@@H]1CCc2ccccc21 96308897 YQODQKIOGXISAJ-GOSISDBHSA-N 321.424 2.562 30 40 DFEB CCN1CCN([C@H](C)CNc2ccc(C#N)c(Cl)c2)CC1 84789273 LWPKZRZGPNFAGP-CYBMUJFWSA-N 306.841 2.650 30 40 DFEB CC(C)(C#N)CCCNc1cc([N+](=O)[O-])ccc1NCCO 95410366 CJSWBETVBXQRGV-UHFFFAOYSA-N 306.366 2.741 30 40 DFEB C[C@@H]1CN(CCCCNc2cccc(F)c2C#N)C[C@@H](C)O1 75109715 QRTWPQJYRVFARR-ZIAGYGMSSA-N 305.397 2.999 30 40 DFEB C=CCN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O 408963037 LTGSKFIRYSVHJE-XFFZJAGNSA-N 306.299 2.523 30 40 DFEB N#Cc1cc(N2CCC[C@H](N3CCCC3=O)C2)nc2ccccc12 96412881 YWKQRDAVSYOKTH-HNNXBMFYSA-N 320.396 2.698 30 40 DFEB CN(C)C(=O)Cc1ccc(NCCOc2cccc(C#N)c2)cc1 96427560 SADQPHDOEJNBST-UHFFFAOYSA-N 323.396 2.680 30 40 DFEB Cc1cc(C)nc(N2CCC[C@@H](COc3cc(C#N)ccn3)C2)n1 1776007880 JMHIJCFTBJDKOK-MRXNPFEDSA-N 323.400 2.656 30 40 DFEB CCOc1cc(C#N)cc(Br)c1OC[C@@H](O)CC 156981737 RZLCZAFFCZEVOE-JTQLQIEISA-N 314.179 2.869 30 40 DFEB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)Cc1cccc(C#N)c1 25104504 DEIKBEVNHMKYOP-ACJLOTCBSA-N 322.364 2.745 30 40 DFEB C=CCn1cnnc1SCc1nc(-c2ccc(F)cc2)no1 22712598 JPMOHAHCWWJDQB-UHFFFAOYSA-N 317.349 2.946 30 40 DFEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Br)cc1 63336 TXPMAROLYRGIEZ-LBPRGKRZSA-N 309.163 2.666 30 40 DFEB CC[C@H](NS(=O)(=O)CC#N)c1ccc(OC2CCCC2)cc1 95439684 WAQGONRASAJKHL-INIZCTEOSA-N 322.430 2.902 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 4551530 RVIIAYVBWLHSPT-CQSZACIVSA-N 305.337 2.550 30 40 DFEB C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(O)c1 4647028 PKZPBKCYYIEGIX-MHWRWJLKSA-N 324.789 2.748 30 40 DFEB Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3)C2=O)cc1 408526612 FMHQRMREMAZBRD-OAHLLOKOSA-N 321.336 2.597 30 40 DFEB N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1F 7051457 XYJHGYCFLGMDPG-UHFFFAOYSA-N 305.309 2.962 30 40 DFEB Cc1c(Cl)cccc1OCC(=O)N[C@]1(C#N)CCSC1 96412367 WFUQOBAXVFLOEQ-AWEZNQCLSA-N 310.806 2.543 30 40 DFEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)Nc1ccccc1 89741271 PGQOISNPDMKJTI-HNNXBMFYSA-N 317.352 2.728 30 40 DFEB CCCCCCCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225748838 GEFQZXHANGGTQE-JJXSEGSLSA-N 323.433 2.898 30 40 DFEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc(Cl)cc1 96532097 YIHHZAMOHXYPNG-UHFFFAOYSA-N 312.803 2.926 30 40 DFEB Cc1ccc(C2=NO[C@H](CNc3nccnc3C#N)C2)cc1C 241657600 PXQATRBHXXGKEY-AWEZNQCLSA-N 307.357 2.570 30 40 DFEB COC(C)(C)C[C@@H](C)NC(=O)NCCc1cccc(C#N)c1 252496645 PNUDBUPSRJOTND-CYBMUJFWSA-N 303.406 2.604 30 40 DFEB CCc1sc([C@@H](C)NS(=O)(=O)[C@H](C#N)CC)cc1C 89280311 RFGMRZFRFVSBLM-MNOVXSKESA-N 300.449 2.902 30 40 DFEB CC[C@@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1 2745307 KBEMPPDUIDFFHB-VUHVRTRXSA-N 304.371 2.714 30 40 DFEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(CC)nc1)C2 1565553547 CVCGIRIEFBIWTM-LJQANCHMSA-N 313.445 2.901 30 40 DFEB C=CCN[C@@H](CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O 6312937 FFKHMJLAYUEZQZ-NSHDSACASA-N 317.172 2.551 30 40 DFEB N#Cc1cccnc1N[C@H]1CCc2nnc(-c3ccccc3)n2C1 95999429 MCAREJPRLCIACB-HNNXBMFYSA-N 316.368 2.639 30 40 DFEB CC1=C(C)/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=CC1=O 101028103 SPHDPUNJCZMZQP-SSZFMOIBSA-N 309.774 2.945 30 40 DFEB CC[C@H]1CC[C@H](C)N1CCS(=O)(=O)c1ccc(C#N)cc1 95459146 ZXBRRZGFCMLIDO-ZFWWWQNUSA-N 306.431 2.595 30 40 DFEB COc1ccccc1[C@@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 20637860 DMQHWLWNLNUXCP-BLLLJJGKSA-N 318.336 2.726 30 40 DFEB C[C@H](Sc1nnc2ccccn12)C(=O)Nc1ccc(C#N)cc1 5212919 DXTQRKYWOWXZBY-NSHDSACASA-N 323.381 2.720 30 40 DFEB COc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1 4477898 AAXLZTWVNYHTTB-WOJGMQOQSA-N 305.341 2.993 30 40 DFEB CCc1sc([C@H](C)NS(=O)(=O)CC2(C#N)CC2)cc1C 97144704 PEFHCOLIGHPFPE-NSHDSACASA-N 312.460 2.903 30 40 DFEB N#Cc1ccc(N[C@H]2CCO[C@@]3(CCSC3)C2)c([N+](=O)[O-])c1 95971032 KOKUKIOKHZGTHX-WFASDCNBSA-N 319.386 2.933 30 40 DFEB C[C@H](CC#N)N(C)C(=O)Nc1cccc(Cn2ccccc2=O)c1 86285309 IUIBPRPIJGHLBV-CQSZACIVSA-N 324.384 2.662 30 40 DFEB CC(C)(C#N)c1ccc(NC(=O)N[C@H]2CCC[C@H]2CO)cc1 76069571 MIRHCBMRQIQRIJ-WFASDCNBSA-N 301.390 2.770 30 40 DFEB COc1cc(C2(/C(O)=N/S(C)(=O)=O)CCCC2)ccc1C 78715024 HFQWODYMYCGCIV-UHFFFAOYSA-N 311.403 2.732 30 40 DFEB CC1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1 198088915 BRKSCMHGHPOFPF-UHFFFAOYSA-N 302.227 2.617 30 40 DFEB Clc1ccc(C#CCSc2nc3ncccn3n2)cc1 85250312 BWTHQRHXXKJVIA-UHFFFAOYSA-N 300.774 2.922 30 40 DFEB C#Cc1cccc(NCC(=O)N(C)Cc2ccc(OC)cc2)c1 96453268 ATLRYWRFQRVKGB-UHFFFAOYSA-N 308.381 2.747 30 40 DFEB CC(C)(CNC(=O)NCC1CCC(C#N)CC1)c1ccncc1 252483374 DZWMOLZKXMXXDG-UHFFFAOYSA-N 314.433 2.988 30 40 DFEB COc1ccccc1NC(=S)N/N=C(\C)c1ccccn1 7013958 PHYCOZLZEUMCBU-WOJGMQOQSA-N 300.387 2.801 30 40 DFEB Cc1ccc(N2C(=O)N(C[C@@H](C#N)CCC#N)C(=O)[C@H]2C)cc1 24087646 VFYIIUVCIWHRNX-ZIAGYGMSSA-N 310.357 2.596 30 40 DFEB CCCC#CCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600694 RBCAEDYKWMXCGP-UHFFFAOYSA-N 306.274 2.853 30 40 DFEB COC(=O)N(C)c1ccc(NC(=O)C2(C#N)CCCC2)cc1 56449413 PAJRLFOIXWABAL-UHFFFAOYSA-N 301.346 2.912 30 40 DFEB N#Cc1c(CN2CCN(c3nccs3)CC2)cn2ccccc12 65611391 DYSNDIXKVMKIRF-UHFFFAOYSA-N 323.425 2.590 30 40 DFEB C/C(=N\OCc1cccc(C(N)=O)c1)c1ccc2c(c1)CCO2 98055578 FAYFXDJGDYGDHG-UDWIEESQSA-N 310.353 2.661 30 40 DFEB C=C(C)COCCNC(=O)Nc1cccc(Cn2cccn2)c1 96474973 WQFMCJYIPYOMAV-UHFFFAOYSA-N 314.389 2.646 30 40 DFEB C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H](c2ccsc2)O1 96469299 ZTAAPIXGOXEXCC-IINYFYTJSA-N 301.371 2.550 30 40 DFEB CC[C@](C)(NCC(=O)NC1(C#N)CCCCC1)c1nccs1 72684426 OOCSUDSFZRQOKI-HNNXBMFYSA-N 320.462 2.701 30 40 DFEB Cc1cc(Br)cc2c1NC(=O)/C2=N\OCC(F)F 42750255 PXLTWSZPYLLYKT-UHFFFAOYSA-N 319.105 2.695 30 40 DFEB C/C(=C\C(=O)[C@@H](C#N)C(=O)N1CCCCC1)c1ccc(F)cc1 103682093 VVKOSQQWMHSXBZ-SICOMBFOSA-N 314.360 2.950 30 40 DFEB CC(C)(CNS(=O)(=O)c1ccc(C#N)cc1)c1ccsc1 1565520550 ZGICBIGCBAKFPX-UHFFFAOYSA-N 320.439 2.876 30 40 DFEB Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCC[C@@H]1C 43508649 FFCKCXVDQLPYAO-ZDUSSCGKSA-N 302.422 2.747 30 40 DFEB N#CCc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 29967111 XZQISGKAIBYQQR-UHFFFAOYSA-N 308.309 2.832 30 40 DFEB Cc1c(C(=O)OC(C)C)sc(NC(=O)C(F)(F)F)c1C#N 2755287 BYPKPZKZLVJFNB-UHFFFAOYSA-N 320.292 2.994 30 40 DFEB C[C@@H]1C[C@@H](OC[C@@H](S)CN2CCN(C)CC2)CC(C)(C)C1 26781449 GIYLELCMDHKFKH-OAGGEKHMSA-N 314.539 2.764 30 40 DFEB COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccccc2)cc1 5686965 VZWYJCZRCMLKTD-MRXNPFEDSA-N 323.348 2.903 30 40 DFEB C[C@H](CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)C1CC1 71828304 GNHZNSJKCNDEEO-OAHLLOKOSA-N 311.429 2.639 30 40 DFEB CC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C#N)n(C)c1C 18190451 PLGVKFTZCBEMDX-SFHVURJKSA-N 323.396 2.762 30 40 DFEB N#C[C@H](COC(=O)c1ccn2cncc2c1)Cc1ccccc1 97034341 GHNSEQHKYWSUTB-OAHLLOKOSA-N 305.337 2.874 30 40 DFEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(O)cc1 409231921 GAILVLKRKZAABI-CPNJWEJPSA-N 312.369 2.988 30 40 DFEB CN1C[C@@H](Nc2c(C#N)cnc3ccc(Cl)cc23)CCC1=O 78295050 KJJKFOVXCFWMPV-LBPRGKRZSA-N 314.776 2.793 30 40 DFEB C=CCn1c(SC2CCOCC2)nc2ccsc2c1=O 195566563 BCWFLXCYBTWQKH-UHFFFAOYSA-N 308.428 2.915 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cccs1)C2 96056923 QXGOVENYAFVZLT-WBVHZDCISA-N 321.442 2.962 30 40 DFEB CC(C)OCCOC(=O)c1ccc(N2CCCC2)c(C#N)c1 96406945 NXBXDVLLTMSGAW-UHFFFAOYSA-N 302.374 2.740 30 40 DFEB CN(CCOc1cccc(C#N)c1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 245338877 PANLMTNGAHZJGA-GVDBMIGSSA-N 300.402 2.682 30 40 DFEB CSc1ccc([C@@H](O)CNC(=O)c2cccc(C#N)c2)cc1 96103035 GMJWKZPPGGCQHW-INIZCTEOSA-N 312.394 2.744 30 40 DFEB Cc1c(/N=C/c2ccc(O)cc2O)c(=O)n(-c2ccccc2)n1C 61263 ZEQOCKGPOZWQGS-YBFXNURJSA-N 323.352 2.646 30 40 DFEB CC(C)Oc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 33315825 GYFGSDPFRRDXSH-ATVHPVEESA-N 318.398 2.786 30 40 DFEB C[C@H](Oc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1)C(=O)O 59247742 QCEHAWVBEXRPJB-HPAYWCODSA-N 313.309 2.987 30 40 DFEB C[C@@]12[C@@H](O)CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@H](O)[C@@H]2F 118925893 JKRMUSMTFMBPFM-FMKNUBLKSA-N 322.420 2.798 30 40 DFEB Cc1c(NCCCOc2cccc(C#N)c2)cccc1C(N)=O 95418373 CQFHHKJPONZVGI-UHFFFAOYSA-N 309.369 2.847 30 40 DFEB Cn1cc(C#N)cc1C(=O)OC[C@H]1CCN(Cc2ccccc2)C1 89754982 SETXLLFBIPPWRI-INIZCTEOSA-N 323.396 2.576 30 40 DFEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)Nc1nc[nH]n1 72292558 YCPBTTLOCHLQQC-UHFFFAOYSA-N 312.251 2.641 30 40 DFEB C=CCCO[C@@H](C)C(=O)N1C[C@H](C)C(=O)N(C)c2ccccc21 72295551 HRCUJJKCVZQAPI-KBPBESRZSA-N 316.401 2.613 30 40 DFEB C#CCSCCNC(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1 97142749 DYSFCFRZRNUFDY-CVEARBPZSA-N 318.442 2.572 30 40 DFEB CN(Cc1ccc2c(c1)OCO2)Cc1cnc2ccc(C#N)cn12 95982336 LJMVHEHWYSTEKH-UHFFFAOYSA-N 320.352 2.567 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)nc1 408750700 QORGAPDOKXTXEK-UUASQNMZSA-N 321.680 2.997 30 40 DFEB C=CC[C@@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1 72340213 IPHBOTWIMLHDTN-GJYPPUQNSA-N 313.397 2.728 30 40 DFEB COCC[C@@H](C)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 96429360 BTMGEINCPPAXLH-SNVBAGLBSA-N 300.318 2.852 30 40 DFEB O=S(=O)(/N=C(\O)Cc1cccc(F)c1F)c1cccs1 95460260 LDTYLGLERFBKPU-UHFFFAOYSA-N 317.338 2.914 30 40 DFEB C/N=C1\S/C(=C/c2ccc(N3CCCC3)c(F)c2)C(=O)N1C 15013253 ZFHMIFJLPCVPHQ-MNTGGVIJSA-N 319.405 2.958 30 40 DFEB O[C@](C#CCN1CCOCC1)(c1ccccc1)C1CCCCC1 19707777 NMUFNYZXCOYLJS-HXUWFJFHSA-N 313.441 2.790 30 40 DFEB CC(=O)Nc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1 4350141 ZMQXAOHMPQQBIP-UHFFFAOYSA-N 309.325 2.534 30 40 DFEB C=C[C@]12CN(C)[C@@H]3C[C@]14C(=Nc1ccccc14)[C@@H]1C[C@H]2[C@H]3CO1 1857790223 VTLYEMHGPMGUOT-MPZBRZFPSA-N 306.409 2.936 30 40 DFEB CCN(CC)C(=O)[C@H](Nc1ccc(C#N)cn1)c1ccccc1 53581644 SEEBOPNMJLEFLX-QGZVFWFLSA-N 308.385 2.975 30 40 DFEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 4540476 SVWVMMOIUYGYFA-AWEZNQCLSA-N 323.776 2.661 30 40 DFEB O=C1SC(=S)N/C1=C/c1ccc(O)c(Br)c1 6925698 OLRUMFFGIYSBTM-QPJJXVBHSA-N 316.201 2.644 30 40 DFEB C=CCNC(=O)CSCc1nc(-c2ccccc2C)no1 45025136 XCCHTDXXOSFVRU-UHFFFAOYSA-N 303.387 2.580 30 40 DFEB C#CCSc1nc2ccsc2c(=O)n1Cc1ccco1 36357548 UXWDAPKLQFUWRD-UHFFFAOYSA-N 302.380 2.825 30 40 DFEB COc1cc2c(cc1OC)CN(C(=O)C1(C#N)CCCC1)CC2 29978670 VLCUHBWORKFNIP-UHFFFAOYSA-N 314.385 2.672 30 40 DFEB CC(=O)Nc1cccc(N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1 7224642 LISYFCSMNJIXOY-LBPRGKRZSA-N 322.368 2.956 30 40 DFEB COC(=O)C1CCN(c2ccc(C#N)c(C(F)(F)F)c2)CC1 71891219 IMIHMGGLZAPMBA-UHFFFAOYSA-N 312.291 2.966 30 40 DFEB COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2)cc1 16976104 OSGBBEZNOCWETC-HNNXBMFYSA-N 309.321 2.561 30 40 DFEB N#Cc1ccc(NC[C@@H]2CCN(CCOc3ccccc3)C2)nc1 65512164 SEZFYHSDZHECGO-KRWDZBQOSA-N 322.412 2.766 30 40 DFEB N#C[C@@H](NS(=O)(=O)Cc1cccc(F)c1)C1CCCCC1 89775115 HAKGOGVOUQWCDG-OAHLLOKOSA-N 310.394 2.718 30 40 DFEB Cc1cc(N2CCO[C@@H](c3cccc(O)c3)C2)c(C#N)c(C)n1 89601912 NEWJAVFXUCXFIV-GOSISDBHSA-N 309.369 2.854 30 40 DFEB CCCCOc1ccc(C(=O)Cn2c(C)nc(C#N)c2C#N)cc1 225444654 PAHVOYIMIVTCNH-UHFFFAOYSA-N 322.368 2.997 30 40 DFEB Cn1ncc(Cl)c([C@H](C#N)c2ccc3ccccc3n2)c1=O 13223911 WOKWDXXOPDJWLV-LLVKDONJSA-N 310.744 2.637 30 40 DFEB CCOC1(NC(=O)c2ccc(OC)cc2)C(C)=CC(=O)C=C1C 16807554 OBSFRGCYMZSXSL-UHFFFAOYSA-N 315.369 2.633 30 40 DFEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1 226306951 MTMMQABGNFSJPY-SECBINFHSA-N 319.430 2.850 30 40 DFEB CN(C)C(=NC(=O)Nc1cccc(C(F)(F)F)c1)N(C)C 5318963 OXFOYAHOOFKBGC-UHFFFAOYSA-N 302.300 2.717 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)c1cc2c(s1)-c1ccccc1CC2 102389151 IHZZKCQZFOIHBH-CYBMUJFWSA-N 310.378 2.582 30 40 DFEB CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(F)cc2C#N)C1 96404637 DAFNPPMYYRMFHW-OAHLLOKOSA-N 319.380 2.796 30 40 DFEB COc1ccccc1[C@H]1[C@@H](C#N)C(=O)Nc2nc3ccccc3n21 20637856 DMQHWLWNLNUXCP-WBMJQRKESA-N 318.336 2.726 30 40 DFEB CC(C)(C)c1cn2c(n1)CC[C@@H](NC(=O)C1(C#N)CCCC1)C2 97198382 GBGBNRLYOWNPGC-CYBMUJFWSA-N 314.433 2.696 30 40 DFEB N#Cc1ncn(Cc2coc(-c3ccc(F)c(F)c3)n2)c1C#N 97379919 FSKIVPXKZSUTRI-UHFFFAOYSA-N 311.251 2.608 30 40 DFEB C[C@H](Cc1ccc(C(F)(F)F)cc1)/C(O)=N/S(C)(=O)=O 96416147 DFFRNOMAPMVNLZ-MRVPVSSYSA-N 309.309 2.800 30 40 DFEB Cc1ncc(C#N)c(NC(=O)CCCOc2ccccc2F)n1 96410961 GFCKVGKKOBQRKZ-UHFFFAOYSA-N 314.320 2.594 30 40 DFEB Cc1noc([C@H]2CCCN(CCOc3cccc(C#N)c3)C2)n1 52863670 ZJRUKVLZAFOYMJ-HNNXBMFYSA-N 312.373 2.508 30 40 DFEB Cc1nnc(-c2cccc(C#N)c2)n1[C@@H]1CCCN(C(C)C)C1=O 89736143 YWYKFLWZORNARM-MRXNPFEDSA-N 323.400 2.697 30 40 DFEB Cc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12 19204413 KADALKRHNBXEJW-UHFFFAOYSA-N 308.366 2.872 30 40 DFEB CCCOc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 3560188 DOMJLQZLCYNINJ-RCMYXZNBSA-N 314.337 2.704 30 40 DFEB C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(CC)nc1)C2 1614940113 CVCGIRIEFBIWTM-IBGZPJMESA-N 313.445 2.901 30 40 DFEB CC1=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C(C)=CC1=O 102495385 JVSAXGDHXOHVFU-SSZFMOIBSA-N 309.774 2.945 30 40 DFEB CCN1CC[C@@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@@H](C)C1 107364648 LWACFSUHZIFVMQ-WMLDXEAASA-N 314.433 2.947 30 40 DFEB O=C(NCC#Cc1ccccc1)c1cnn(-c2ccccc2)c1 12899315 MTPQPWZSHSYZAJ-UHFFFAOYSA-N 301.349 2.654 30 40 DFEB COc1cccc([C@H]2NC(=O)C(O)=C2C(=O)c2cccs2)c1 4453179 SQWLABPJHLMXKZ-CYBMUJFWSA-N 315.350 2.623 30 40 DFEB C(=N/Nc1ncnc2c1cnn2-c1ccccc1)\c1ccncc1 14946158 BYTNUXIIMYFFMP-UFFVCSGVSA-N 315.340 2.657 30 40 DFEB CC[C@H]1CC[C@@H](C)N1C(=O)COc1ccc(C#N)cc1OC 95459198 YCMINSXLBYNNLQ-OCCSQVGLSA-N 302.374 2.735 30 40 DFEB O=S(=O)(/N=C(\O)c1cccs1)c1cccc2ncccc12 71803824 RPIPHZKQOPMVQQ-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB N#C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccccc1F 72273373 MMXYJFUIRHFDPD-MRXNPFEDSA-N 324.359 2.816 30 40 DFEB C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)CC[C@@H](O)[C@@H]12 118929343 NGLDPSIPCZPWNW-YDWBTVLJSA-N 304.430 2.850 30 40 DFEB CCNC(=NCc1ccnc(N2CCCCCC2)c1)NCC 97212419 AEKLVFVYDYMZPA-UHFFFAOYSA-N 303.454 2.537 30 40 DFEB O=C(Nc1cccc(C#Cc2cccs2)c1)C(=O)N1CCCC1 89779592 HZDDBDAADKEKRI-UHFFFAOYSA-N 324.405 2.709 30 40 DFEB COc1ccc(O)c(/C=N\N=C/c2cc(OC)ccc2O)c1 17023894 OCTHCUGGNRXFMQ-XFQWXJFMSA-N 300.314 2.568 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1cccnc1 18195608 ZJUJTUIARHHVSN-GFCCVEGCSA-N 310.357 2.711 30 40 DFEB COc1cccc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1 19797726 OVYKLAVNQAKVKV-UHFFFAOYSA-N 307.397 2.889 30 40 DFEB N#Cc1ccccc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 82992 LHNSLUWASOYLJZ-HNNXBMFYSA-N 323.377 3.000 30 40 DFEB Cc1cccc(NC(=O)NC=C2C(=O)CC(C)(C)CC2=O)c1 4603043 QSKWTHUGKYPFCM-UHFFFAOYSA-N 300.358 2.959 30 40 DFEB N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 14185154 OOHGCUCOMSXLMQ-INIZCTEOSA-N 319.364 2.545 30 40 DFEB CCOc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1 6595848 SKLPAFRAJLVOAE-UHFFFAOYSA-N 314.389 2.976 30 40 DFEB N#Cc1cnc(SCc2csc(-c3ccoc3)n2)nc1N 71888007 IENTZPFTYRMNKR-UHFFFAOYSA-N 315.383 2.939 30 40 DFEB CC[C@H](C)[C@H](C)N(CC(=O)N(CCC#N)CCC#N)C1CC1 69484264 AHCIFKKENZLTDD-GJZGRUSLSA-N 304.438 2.541 30 40 DFEB CC(C)C[C@H]1COCCN1C(=O)NCc1cccc(C#N)c1 73041680 YXGGMDMMBGSYGA-INIZCTEOSA-N 301.390 2.515 30 40 DFEB COc1ccccc1C[C@@H](C)C/C(O)=N/S(=O)(=O)C(C)C 78657832 BRXBEQBCOVBHAY-GFCCVEGCSA-N 313.419 2.959 30 40 DFEB COc1ccc(Cl)cc1CS(=O)(=O)CCCCC#N 71968105 XLHWTESVABGYSG-UHFFFAOYSA-N 301.795 2.957 30 40 DFEB N#Cc1ccc2c(c1)CN(C(=O)c1ccncc1)[C@@H]2c1cnco1 96086967 WWXNWUUSLIIJQF-KRWDZBQOSA-N 316.320 2.687 30 40 DFEB Cn1cc(C(=O)NCc2ccc(-c3ccccc3C#N)cc2)cn1 91101262 RZCXSAUCJXIPHP-UHFFFAOYSA-N 316.364 2.889 30 40 DFEB Cc1cccc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)c1 3316292 HVDRCQNWCVXHQN-GZTJUZNOSA-N 302.399 2.924 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccccc2C)c1 3316295 HPXQPOXWHOGLHU-GZTJUZNOSA-N 302.399 2.924 30 40 DFEB COc1ccccc1[C@H]1C2=C(C[C@@H](C)CC2=O)Nc2ncnn21 14607508 ZMNNMKTXTPZKLP-HWPZZCPQSA-N 310.357 2.555 30 40 DFEB CCS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 6361996 YVTWYLCLDSOTLL-MDZDMXLPSA-N 305.355 2.937 30 40 DFEB Cc1nc(CN2CCC(COc3cc(C#N)ccn3)CC2)co1 1849034603 LEBQBAWTWSGWCT-UHFFFAOYSA-N 312.373 2.541 30 40 DFEB CCOC(=O)COc1nc(C(C)C)c2c(c1C#N)CCCC2 13726995 LEEVEICVUCBJQJ-UHFFFAOYSA-N 302.374 2.897 30 40 DFEB O=C(CN1CC[C@H](c2ccccc2)C1)NCC#Cc1ccccc1 69701468 GMZRDICVCGQQQK-FQEVSTJZSA-N 318.420 2.644 30 40 DFEB CCN1CC[C@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@@H]1C 72305958 NVXHJZLUKJMEAM-BBRMVZONSA-N 300.406 2.895 30 40 DFEB Cc1cc(O)c(CN(C)C)c2c1C(=O)/C(=C/c1cccnc1)O2 20573777 ZMBGQGOVPUDRRL-NVNXTCNLSA-N 310.353 2.773 30 40 DFEB CCNC(=S)N/N=C/c1cc(OCC)c(OC)cc1Cl 33693337 BANLZRFNMJLGJS-LZYBPNLTSA-N 315.826 2.565 30 40 DFEB C=CCN(C)C(=O)NCCC1CCN(c2ccncc2)CC1 195571326 NQTNNVQNVWPTQI-UHFFFAOYSA-N 302.422 2.516 30 40 DFEB C[C@@H](NC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(C#N)cc1 97236997 WSPFUXFVJZEZPD-SNVBAGLBSA-N 311.297 2.663 30 40 DFEB N#C[C@H](NC(=O)Cc1cccc(O)c1)c1ccc(F)cc1F 96003814 GBTNZLLMHZKXLW-HNNXBMFYSA-N 302.280 2.594 30 40 DFEB C/C(=N/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1CC[C@H](S)C1 100070677 ZQWBMXVEMVZOQI-OJNRTJSBSA-N 323.374 2.654 30 40 DFEB in-vitro CC1=C/C(=N\S(=O)(=O)c2ccccc2)C(C)=C(Cl)C1=O 15224724 CESNKWKJPNXTES-FOWTUZBSSA-N 309.774 2.858 30 40 DFEB C[C@H](NS(=O)(=O)N(C)C1CCCCC1)c1ccc(C#N)cc1 30360108 LOIRGELQYGLZGC-ZDUSSCGKSA-N 321.446 2.718 30 40 DFEB Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccccc23)cc1 242740 YZJIWNOEFKHQBI-WOJGMQOQSA-N 313.382 2.789 30 40 DFEB COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C#N)c1 7419192 OOJUNQXMLNQFQV-UHFFFAOYSA-N 302.355 2.676 30 40 DFEB C[C@H]1CN(CCCNc2snc(Cl)c2C#N)C[C@@H](C)O1 48554727 SSRILFDGBLTCGU-AOOOYVTPSA-N 314.842 2.579 30 40 DFEB CC[C@H](C#N)S(=O)(=O)N(CC)[C@@H](c1cccnc1)C(C)C 95439669 UILXXPUEJWTOOE-HUUCEWRRSA-N 309.435 2.733 30 40 DFEB N#CCN(CC#N)C(=O)c1cc(OCC2CC2)c2ccccc2n1 95442784 FHYDIHCIHYFZFE-UHFFFAOYSA-N 320.352 2.513 30 40 DFEB N#Cc1cc(N(CCO)Cc2ccsc2)ccc1[N+](=O)[O-] 95944327 ZOVCQNHOGOOHCN-UHFFFAOYSA-N 303.343 2.527 30 40 DFEB Cc1ccc(SCCS(=O)(=O)c2ccc(C#N)cc2)nc1 95963483 QDVLEQCRQONXJY-UHFFFAOYSA-N 318.423 2.828 30 40 DFEB CCCS(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1c1cc(F)ccc1F 96442350 CMVVBCHPDHLEJO-GXSJLCMTSA-N 303.330 2.765 30 40 DFEB C=C(Br)CN[C@H](CN1CCCC1=O)c1ccccc1 96490976 KGQYVBGCLMWUJV-CQSZACIVSA-N 323.234 2.848 30 40 DFEB CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)c([N+](=O)[O-])c1 100415472 IKJQVAJWIJTNFP-ZROIWOOFSA-N 306.105 2.776 30 40 DFEB CCCCCCCCCCCCS(=O)(=O)NCC(=O)O 100921986 PLSDUNNAMBEXNC-UHFFFAOYSA-N 307.456 2.911 30 40 DFEB Cc1c(NC(=O)Nc2ccn(CCC#N)n2)cccc1N(C)C 191618068 CSLYXQBUUBSUMR-UHFFFAOYSA-N 312.377 2.815 30 40 DFEB Cc1[nH]nc2ncc(N=C(O)[C@]3(O)CCc4ccccc4C3)cc12 330033397 ZWYFEPVEKMWZQF-SFHVURJKSA-N 322.368 2.774 30 40 DFEB CC(C)(C)C(=O)NC1CCN(c2ncc(C#N)cc2Cl)CC1 1057868260 UXDZQIJNRCTUOQ-UHFFFAOYSA-N 320.824 2.738 30 40 DFEB N#Cc1cc(F)c(C(F)(F)F)cc1N1C[C@@H]2C[C@@]2(CO)C1 1548514756 PJVXEPYSLRHUDV-ZANVPECISA-N 300.255 2.535 30 40 DFEB N#CC1(C(=O)N2CCN(Cc3ccsc3)CC2)CCCCC1 57384679 RNZHXZWQJPCKFZ-UHFFFAOYSA-N 317.458 2.866 30 40 DFEB N#CCCn1cc(CO)c(-c2ccc(Br)cc2)n1 3215417 QBEFDDZLOLCXBY-UHFFFAOYSA-N 306.163 2.719 30 40 DFEB C[C@H](CC#N)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] 97107269 AQYOENVOSWHABE-MRVPVSSYSA-N 313.766 2.759 30 40 DFEB C[C@H](O/N=C(/N)C(F)(F)F)c1nnc(-c2cccs2)o1 89506909 QWORKDPSNCMRNJ-YFKPBYRVSA-N 306.269 2.710 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccoc1C)C2 96056906 SOQHJAQSHHUIGW-WMZOPIPTSA-N 319.401 2.802 30 40 DFEB CCN1CCN([C@H](C)CNc2cc(C#N)c3ccccc3n2)CC1 79016693 NWONEJNWVPWWHR-OAHLLOKOSA-N 323.444 2.544 30 40 DFEB CCc1nnc(S)n1/N=C/c1ccc(OC(C)C)c(OC)c1 5461243 WDOHVIUXNVYENE-CXUHLZMHSA-N 320.418 2.807 30 40 DFEB N#Cc1ccc(CSc2nnc(-c3ccccc3)n2N)cc1 531397 OTLZBSKAILCVAO-UHFFFAOYSA-N 307.382 2.823 30 40 DFEB CC(C)NC(=S)NN=C1CCN(Cc2ccccc2)CC1 56663660 BVALPCSJMGWXTC-UHFFFAOYSA-N 304.463 2.511 30 40 DFEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CC)ccc21 8958783 BZENWJACXVMSSA-UHFFFAOYSA-N 302.374 2.973 30 40 DFEB N#Cc1ccc(O[C@H](C(N)=O)c2ccc(F)cc2)c(Cl)c1 11119802 LCMRMTWXYBHKEE-AWEZNQCLSA-N 304.708 2.956 30 40 DFEB CC(C)[C@@H](C)C/C(O)=N/S(=O)(=O)c1nc2ccccc2[nH]1 65535464 VAIIIGNBEDASGC-JTQLQIEISA-N 309.391 2.890 30 40 DFEB Cc1cc(C)cc(N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)c1 6419012 PKVRVTAKKSUIMM-YBFXNURJSA-N 308.385 2.940 30 40 DFEB COc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 6570911 DYLIDPWWJYWYEO-UHFFFAOYSA-N 321.380 2.529 30 40 DFEB CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1C#N 7249023 MZIOVAZDUUIVMI-UHFFFAOYSA-N 304.346 2.518 30 40 DFEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2O)cc1Cl 80923602 RNZOEBRMRDHUGW-UHFFFAOYSA-N 308.746 2.718 30 40 DFEB CCOCCC1(CNC(=O)NCC#Cc2ccccc2)CCC1 89986797 YPJYKVXXGFUUAE-UHFFFAOYSA-N 314.429 2.934 30 40 DFEB Cc1cccc2cc(C#N)c(NCCNC(=O)C(F)(F)F)nc12 35311135 UDISULOOEVVWQJ-UHFFFAOYSA-N 322.290 2.505 30 40 DFEB C=CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 64219729 UAVFRDBRLABXHF-AWEZNQCLSA-N 321.373 2.557 30 40 DFEB CN1CCN(c2ccccc2CNCc2cccc(C#N)c2)CC1 78553872 DDNGVGANXQUIMA-UHFFFAOYSA-N 320.440 2.600 30 40 DFEB COc1ccc(C2CCN(S(=O)(=O)CCCC#N)CC2)cc1 74969971 JYLFILFFVYSVGX-UHFFFAOYSA-N 322.430 2.508 30 40 DFEB Cn1cccc1/C(O)=N/S(=O)(=O)Cc1ccccc1Cl 96459842 PBRJOCPPUJBLJI-UHFFFAOYSA-N 312.778 2.513 30 40 DFEB C=C(Br)CNC(=O)Nc1cc(C)nn1C(C)(C)C 49283872 KTSWQBBHCSVQJQ-UHFFFAOYSA-N 315.215 2.977 30 40 DFEB C=CCN1C(=O)c2ccccc2N[C@]12C(=O)Nc1c(C)cccc12 41863763 BQRNUODCTWBWEI-IBGZPJMESA-N 319.364 2.854 30 40 DFEB N#C[C@H](C(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCCC1 103502611 UUSJZABNFCVKAS-GFCCVEGCSA-N 311.168 2.938 30 40 DFEB C[C@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccccc1 7419191 FDWNMXOBEIQLLA-OAHLLOKOSA-N 323.396 2.896 30 40 DFEB N#Cc1ccsc1NC(=O)COC(=O)CCc1cccs1 7435260 LZGOMKJOEMKRTN-UHFFFAOYSA-N 320.395 2.796 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1 23994293 APRQHXJTGZOCOU-LLVKDONJSA-N 318.320 2.521 30 40 DFEB CN(CCCc1ccccc1)CC(=O)NC1(C#N)CCCCC1 40105855 HJRWFICRGRAWFE-UHFFFAOYSA-N 313.445 2.894 30 40 DFEB N#Cc1ccc(CN[C@H](CN2CCOCC2)c2ccccc2)cc1 52711614 KRNYMXPARPCNSN-HXUWFJFHSA-N 321.424 2.721 30 40 DFEB C[C@@H](c1ccco1)N(C(=O)NC1CCN(CC#N)CC1)C1CC1 95409938 SIXXPJISIOYMGB-ZDUSSCGKSA-N 316.405 2.503 30 40 DFEB COc1cc(S(=O)(=O)N(C)c2cccc(C#N)c2)ccc1F 195576852 BWNHWFYWMOFJEG-UHFFFAOYSA-N 320.345 2.531 30 40 DFEB Cc1cc(N2CCCC2)ccc1/C=N\N1C(=O)CSC1=S 409338797 BHRXBLIZSARXCL-SXGWCWSVSA-N 319.455 2.789 30 40 DFEB N#CCN(CC#N)C(=O)C1c2ccccc2Oc2ccccc21 30232 CGTWLEJMGPQICM-UHFFFAOYSA-N 303.321 2.800 30 40 DFEB CNC(=S)N/N=C(\C)c1ccc(N2CCCCC2)c(F)c1 43777257 DZRYGQGSJXTYJJ-WOJGMQOQSA-N 308.426 2.634 30 40 DFEB C=CCCO[C@H](C)C(=O)NCCSCc1ccccc1C#N 58049373 ZVJUSGPRPNXRQP-CQSZACIVSA-N 318.442 2.889 30 40 DFEB N#Cc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1 58281034 JLWULFBONVRPAG-UHFFFAOYSA-N 304.309 2.538 30 40 DFEB CC(C)(C)OC(=O)NCC1CCN(c2ncccc2C#N)CC1 58293050 DPLUELLKOYZERC-UHFFFAOYSA-N 316.405 2.694 30 40 DFEB C[C@@H](CNC(=O)Nc1ccc(C#N)cc1)N1CCCC[C@H]1C 45956187 OWVLSYWOKFDDNO-KGLIPLIRSA-N 300.406 2.943 30 40 DFEB Cn1c([C@@H](C#N)C(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21 3903220 SCFIBXYDOUNGHB-ZDUSSCGKSA-N 320.308 2.972 30 40 DFEB O=C(C#Cc1ccccc1)N(C[C@@H]1CCCO1)[C@@H]1CCSC1 81685035 HOBLPMLIKMICBJ-SJORKVTESA-N 315.438 2.551 30 40 DFEB CC(C)(C#N)C(=O)N[C@H]1CCN(c2ccc(F)c(Cl)c2)C1 97047061 GQUDTTJMZQWKJE-JTQLQIEISA-N 309.772 2.724 30 40 DFEB CC[C@H](C(C)C)S(=O)(=O)/N=C(\O)c1cc(C(C)C)n(C)n1 95406069 QUEAOIAFQLIYPJ-CYBMUJFWSA-N 315.439 2.613 30 40 DFEB Cc1cc(OC[C@H]2CCCN(c3cccc(C#N)n3)C2)ccn1 1776001493 WOOVWMHFEGZOMD-HNNXBMFYSA-N 308.385 2.952 30 40 DFEB COc1ccccc1[C@@H](C)N(C)CC(=O)N[C@@](C)(C#N)C(C)C 61158660 SGTBDEILZYSIGQ-KDOFPFPSSA-N 317.433 2.742 30 40 DFEB Cc1nn(CCC#N)c(C)c1CCC(=O)NC1CCCCC1 23882531 NYSDXAUSRLRWKX-UHFFFAOYSA-N 302.422 2.795 30 40 DFEB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C#N)cc1 192605 URBVNFMOKFGQRA-MWLCHTKSSA-N 304.396 2.822 30 40 DFEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)[C@H](O)c1ccc(F)cc1 78806263 PDNYURDZSLJXPG-BZNIZROVSA-N 313.332 2.941 30 40 DFEB CCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 1769536 CVRLXNUIZCVEBS-HDMKZQKVSA-N 312.474 2.857 30 40 DFEB C=CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1Cl 409034681 QRLRHUAUHPTIJE-XFXZXTDPSA-N 322.817 2.934 30 40 DFEB N/C(=N\O)c1cc(OCc2ccccc2C(F)(F)F)ccn1 117579582 MWVVSCKINCVNTG-UHFFFAOYSA-N 311.263 2.774 30 40 DFEB CC(=O)N[C@@H]1CCCN(c2ccc(C#N)c(C(F)(F)F)c2)C1 96453560 RSMFRETXINMCAD-GFCCVEGCSA-N 311.307 2.682 30 40 DFEB N#Cc1nccnc1NCc1nccn1CCCc1ccccc1 81033258 ZVYCXAMUDPBQOH-UHFFFAOYSA-N 318.384 2.790 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](NCc3ccccn3)C2)c(F)c1 68991530 AWJBDKDCEIMCHF-MRXNPFEDSA-N 310.376 2.851 30 40 DFEB N#Cc1nccnc1Nc1cccc(CN2CCSCC2)c1 69902644 VVCSMLRFMIODLI-UHFFFAOYSA-N 311.414 2.641 30 40 DFEB C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@@]2(C)C(=O)CC[C@H]12 257345516 ZHOLUHXKCIXGSR-QXRKFJRXSA-N 300.398 2.834 30 40 DFEB CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1cc(C#N)ccn1 72203353 IHHPAYFQZSGMAR-CYBMUJFWSA-N 302.378 2.765 30 40 DFEB COC(=O)[C@H](C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 69452243 QJVHAJIZXVDNLC-LBPRGKRZSA-N 324.336 2.642 30 40 DFEB COC1(NC(=O)c2ccccc2Cl)C(C)=CC(=O)C=C1C 16779551 WYAALIJOSXUNMP-UHFFFAOYSA-N 305.761 2.888 30 40 DFEB CC(C)=NOc1nc(N2CCCCC2)nc(N2CCCCC2)n1 16887239 GFTZAWKQILQYFN-UHFFFAOYSA-N 318.425 2.627 30 40 DFEB COc1cccc(OC)c1OCC(=O)Nc1ccc(C#N)cc1 5294494 PWDSCLRMXQCRCY-UHFFFAOYSA-N 312.325 2.593 30 40 DFEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc1 40284736 PHDRDBUWTXVLDS-KRWDZBQOSA-N 320.352 2.785 30 40 DFEB COc1ccc(-n2c(SCC#N)nnc2-c2cccnc2)cc1 4093335 VQGPHHXUPKGWDA-UHFFFAOYSA-N 323.381 2.954 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CC[C@@H]2O 4775249 JGXKJMMMNKXSBZ-DTQPDNRZSA-N 302.414 2.868 30 40 DFEB in-vitro COc1cc(/C=C2\Cc3c(O)cccc3C2=O)cc(OC)c1O 11335966 HSRKPMRDVDEBEJ-IZZDOVSWSA-N 312.321 2.937 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C/c2cc3c(cc2Cl)OCO3)nc1 4082490 PMOSTYKJCRVPBW-FZSIALSZSA-N 320.692 2.818 30 40 DFEB C=CCn1c(C)cc(C(=O)CSc2cccc[n+]2[O-])c1C 71824573 XRGOOYYIEWEUNO-UHFFFAOYSA-N 302.399 2.899 30 40 DFEB CN(C)c1ccc(/C=N/CC[C@]2(O)CCOC(C)(C)C2)cc1 17969118 QPHSRJBKKPFDLL-DYGKOUCMSA-N 304.434 2.882 30 40 DFEB Cc1ccc([C@H]2CN(C(=O)NCC#Cc3ccccc3)CCO2)o1 89652641 MRQCNXZVFGKOFI-GOSISDBHSA-N 324.380 2.723 30 40 DFEB N#Cc1cccc(SCC(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1 89780773 MDYOMTKBDFAVFY-JKSUJKDBSA-N 316.426 2.820 30 40 DFEB CCCC(=O)N[C@H](C#N)c1nnc(Nc2ccccc2)s1 35681776 LPWBABVDEDTPBU-LLVKDONJSA-N 301.375 2.763 30 40 DFEB O=S(=O)(Oc1ccc(Cl)cc1/C=N/O)c1ccccc1 409065502 IXFZRMZQBLTCMM-OQLLNIDSSA-N 311.746 2.916 30 40 DFEB C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OC)=C1C 12951000 MFEKRYJKUZBGDA-CQSZACIVSA-N 304.321 2.525 30 40 DFEB COc1ccccc1/C=C/c1nc(C#N)c(NCCN(C)C)o1 8374233 NLLFKCIUSVTDRI-CMDGGOBGSA-N 312.373 2.699 30 40 DFEB COc1cc(/N=C2/C(=O)Nc3ccccc32)cc(OC)c1OC 13549373 PPGSUQDAFDEMTC-UHFFFAOYSA-N 312.325 2.785 30 40 DFEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@H](C)C1CC1 40468581 HYFKLBRMPZCKCE-PWSUYJOCSA-N 310.357 2.620 30 40 DFEB CC(=O)Nc1cccc(N/C=C2/C(=O)Oc3ccccc3C2=O)c1 101534484 VDNBPIVXHALYST-XNTDXEJSSA-N 322.320 2.743 30 40 DFEB Cc1cc([C@H]2CCCN2C(=O)COc2cccc(C#N)c2)on1 53215536 SRLZDQQDRUDGRT-OAHLLOKOSA-N 311.341 2.597 30 40 DFEB N#Cc1ccc(N2CCCN(Cc3noc(C4CC4)n3)CC2)cc1 53609372 HDZTVEZWPCSSBT-UHFFFAOYSA-N 323.400 2.531 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2ccncn2)C1 70039786 IOQOTFZGCQDIRY-GFCCVEGCSA-N 309.329 2.640 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cnc(C)s2)c(C)c1 70008903 PHCWTZHWKHGOAM-UHFFFAOYSA-N 310.400 2.762 30 40 DFEB COC(=O)CCNC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 69454407 VTDHJAQLFIZBTN-UHFFFAOYSA-N 324.336 2.643 30 40 DFEB Cc1nc(C)n(C[C@@H]2CCCN2Cc2cc(C#N)ccc2F)n1 69629817 CSULIBXSDMJTPM-INIZCTEOSA-N 313.380 2.570 30 40 DFEB CC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1ccc(F)cc1C#N 69876650 OMLISGIDWGZQTD-ROUUACIJSA-N 315.392 2.673 30 40 DFEB C=CCS[C@@]1(Br)NC(C)(C)C[C@@]2(C)OCCN21 19333453 JZPKUOUBECZBQU-NEPJUHHUSA-N 321.284 2.732 30 40 DFEB Cc1[nH]nc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)c1C 75299883 UBSWFNOFSXYFMS-CVEARBPZSA-N 308.385 2.939 30 40 DFEB C=C(C)COCCNC(=O)N[C@@H]1CCCOc2ccccc21 89914051 GHTGNEZZYNWOMG-OAHLLOKOSA-N 304.390 2.792 30 40 DFEB CC(C)N(C(=O)CO/N=C(/N)c1ccc(Cl)cc1)C(C)C 29465317 ODDGOWNYUQKEHJ-UHFFFAOYSA-N 311.813 2.622 30 40 DFEB CCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225797534 NVUWLNCKRSNIBY-MRXNPFEDSA-N 304.346 2.627 30 40 DFEB CN(C)C(=O)[C@@H]1CCC[C@@]12CCN(Cc1cccc(C#N)c1)C2 247996464 MPTBNYPQLYIIPM-HKUYNNGSSA-N 311.429 2.639 30 40 DFEB C=C(C)CN1CCN(Cc2cnc(SCCC)nc2)CC1 19525212 QMZMXXAWPBNKIL-UHFFFAOYSA-N 306.479 2.672 30 40 DFEB N#Cc1cccc(N2CCN(c3nsc4ccccc34)CC2)n1 1888904021 SCAFUCDHKNNVIL-UHFFFAOYSA-N 321.409 2.890 30 40 DFEB C=CCN1CCCC12CCN(C(=O)CCc1ccc[nH]1)CC2 1565556447 IPLJYRZUVLJEPK-UHFFFAOYSA-N 301.434 2.590 30 40 DFEB C=CCn1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1=O 1400205 MTWYWJFOCWIYAX-UHFFFAOYSA-N 318.760 2.949 30 40 DFEB CCOc1cccc(C/N=C(/NC)NC2CC2)c1OC(F)F 97014085 PIAYTJAPFJBAOL-UHFFFAOYSA-N 313.348 2.514 30 40 DFEB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1N 9607439 ZZEVXTZYXBXDPK-GFCCVEGCSA-N 323.352 2.633 30 40 DFEB COc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)c(OC)c1 2784449 ILWMKUGKBCGQHC-UHFFFAOYSA-N 303.358 2.958 30 40 DFEB CC(=O)C1=C(NC(=O)C(Cl)(Cl)Cl)C[C@@H]2[C@H]1C2(C)C 4025417 CDDJPNMIMKXUFL-HZGVNTEJSA-N 310.608 2.992 30 40 DFEB biogenic Cc1sc(=O)n(CCC(=O)N[C@H](C#N)C2CCCCC2)c1C 96451377 HQPDOVDQAWNJRR-CQSZACIVSA-N 321.446 2.505 30 40 DFEB CC(C)=CC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 68533061 VAASAASMBHLCFX-AWEZNQCLSA-N 301.365 2.749 30 40 DFEB CC[C@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 83568081 CGILHLMMOVDUEI-LJQANCHMSA-N 323.396 2.764 30 40 DFEB Cc1ccc(S(=O)(=O)NN=C2C[C@H]3C[C@@H]3[C@@H]3C[C@@H]3C2)cc1 45071019 RPAKCUJELCKKTQ-GVAFMPQTSA-N 304.415 2.695 30 40 DFEB C=CCOC[C@@H]1C[C@H]2OCCN(Cc3ccc(OC)cc3)[C@@H]2C1 96250428 UBWIQQSATYOPCN-QXAKKESOSA-N 317.429 2.877 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(Cc1ccccn1)C2 96039609 TZHTYEZWJSVTKP-QZTJIDSGSA-N 302.418 2.655 30 40 DFEB CC(C)CNC(=S)N/N=C/C=C/c1ccc(N(C)C)cc1 1685734 RCXQIKIQXKCGLW-VPHBVFCQSA-N 304.463 2.872 30 40 DFEB O=C(Nc1ccccc1)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F 4175671 PZYGEJKLJAIPRZ-OANVXVOSSA-N 312.291 2.735 30 40 DFEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(F)cc1F 7306632 KUMRKLIFGXAPOX-JTQLQIEISA-N 322.336 2.876 30 40 DFEB C[C@H]1COC[C@@H](C)N1C1=C(Cl)C(=O)c2ccccc2C1=O 17420442 JGYJREAOLDRIGO-AOOOYVTPSA-N 305.761 2.625 30 40 DFEB CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc([N+](=O)[O-])cc1 25100418 VVVLGGMLYKKSLC-UHFFFAOYSA-N 309.325 2.668 30 40 DFEB N#Cc1ncn(Cc2csc(-c3ccccc3Cl)n2)n1 58356334 JGBKPDBGXSRDLH-UHFFFAOYSA-N 301.762 2.975 30 40 DFEB CC(C)C(=O)Nc1ccc(CNC(=O)C#Cc2ccccc2)cc1 80544562 JYWXWRBWOYTROV-UHFFFAOYSA-N 320.392 2.949 30 40 DFEB C/N=C(/NCc1cccs1)N[C@H]1CCN(c2ccccc2)C1 80910805 KWUYJHCVCIORPL-AWEZNQCLSA-N 314.458 2.692 30 40 DFEB CN(C(=O)Cc1ccccc1Br)C1(C#N)CCC1 89310206 UNRLMSNWFHXJFP-UHFFFAOYSA-N 307.191 2.896 30 40 DFEB O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccno1 90610444 PQOPKOMWDGMMEU-UHFFFAOYSA-N 324.258 2.506 30 40 DFEB N[C@@H]1CCCCC[C@H]1COS(=O)(=O)CC1CCCCC1 95469488 GRFCMBRQFHCRLF-LSDHHAIUSA-N 303.468 2.821 30 40 DFEB C#CCN1CCC(C(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)CC1 98093046 ISOASUMFEPOLEE-ZIAGYGMSSA-N 316.367 2.569 30 40 DFEB N#Cc1cccc(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c1 102148484 RTGYGTWSEHGLHN-QEJZJMRPSA-N 312.369 2.866 30 40 DFEB C=CCOC[C@@]12CCCO[C@@H]1CCN(Cc1cccc(C)n1)C2 107711654 BHSDCLDGXPDNRE-MOPGFXCFSA-N 316.445 2.964 30 40 DFEB C/C(=C\c1ccc(N(C)C(C)C)nc1)c1nc(C)c(C#N)c(=O)[nH]1 193611261 SBRGUKALPWRMMN-XYOKQWHBSA-N 323.400 2.750 30 40 DFEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1F 225860031 YOKPKMNVJGOTPP-UHFFFAOYSA-N 314.364 2.918 30 40 DFEB O=C(/C=C/NC1CCN(Cc2ccccc2)CC1)C(F)(F)F 25314997 ZSWNCUQETUOJEW-RMKNXTFCSA-N 312.335 2.886 30 40 DFEB C[C@@](O)(CO)C(=O)/C=C/c1cccc(OCc2ccccc2)c1 1410180 GRIYEVMLUXXWJN-GNISGLHKSA-N 312.365 2.591 30 40 DFEB C=CCNS(=O)(=O)Cc1ccc(NCc2ccsc2)cc1 95429012 DTOYFADUTCCSEK-UHFFFAOYSA-N 322.455 2.966 30 40 DFEB C/N=C(\NCc1csc(-c2ccccc2)n1)N[C@@H](C)COC 95397054 UTSZGPHMFFBVQF-LBPRGKRZSA-N 318.446 2.510 30 40 DFEB COc1ccccc1[C@H]1[C@H](C#N)C(=O)Nc2nc3ccccc3n21 20637863 DMQHWLWNLNUXCP-LRDDRELGSA-N 318.336 2.726 30 40 DFEB C=C(Br)CNC(=O)C1=NO[C@H](c2ccccc2)C1 49280322 RASAMCPRJBBGAD-LBPRGKRZSA-N 309.163 2.529 30 40 DFEB COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1 4879519 AUCGBRBNYNANFN-VCHYOVAHSA-N 318.340 2.732 30 40 DFEB N#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 68767570 RXTYMVKHAVCFIX-GHMZBOCLSA-N 308.168 2.973 30 40 DFEB C=CCN/C(=N\CCCSC)NCc1csc(CC)n1 81772377 OLPZDLRIRTVKMW-UHFFFAOYSA-N 312.508 2.680 30 40 DFEB N#Cc1cc(N[C@@H]2CCCCNC2=O)nc2ccc(Cl)cc12 69846709 NCYDHEDZGWHRHB-CQSZACIVSA-N 314.776 2.840 30 40 DFEB Cc1n[nH]c(N/N=C/c2cccc(Oc3ccccc3)c2)nc1=O 8871653 KUNYHZDDYQXVCQ-WOJGMQOQSA-N 321.340 2.712 30 40 DFEB CCCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1OC 409347688 NBNLSVGHABNQOU-OVCLIPMQSA-N 324.427 2.678 30 40 DFEB CCc1ccc(NC(=O)CO/N=C(\N)c2cccs2)cc1 50512583 ZVPGMTDMWITFMA-UHFFFAOYSA-N 303.387 2.586 30 40 DFEB COc1ccc(CN2CCCN(c3ccc(C#N)cn3)CC2)cc1 40480207 HRSFSNOBISLZIQ-UHFFFAOYSA-N 322.412 2.674 30 40 DFEB CCN(CC)c1ccc(/C=N/n2cnnc2)c(OC(C)C)c1 5311724 WNKOXZAJHUDABM-VXLYETTFSA-N 301.394 2.794 30 40 DFEB C=CCOc1ccc(C(=O)N2CC[C@@H]3O[C@@H](C)C[C@H]3C2)cc1 1565552882 AYESMJXJILABDN-QRTARXTBSA-N 301.386 2.891 30 40 DFEB CCS(=O)(=O)c1ccccc1NC(=O)c1cccc(C#N)c1 40510019 NQAZKKJTNJUBFN-UHFFFAOYSA-N 314.366 2.604 30 40 DFEB Cc1cccc(O)c1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 3090401 JAJRVNHDNYBFSN-VIZOYTHASA-N 317.257 2.973 30 40 DFEB COc1cc(OC)cc(C(=O)N(CCC#N)Cc2ccco2)c1 78915866 QGJCLSAHPKTHRI-UHFFFAOYSA-N 314.341 2.853 30 40 DFEB COc1cccc(CSCC(=O)N[C@](C)(C#N)C2CC2)c1 58244971 SAKXTUQIBRAIKC-MRXNPFEDSA-N 304.415 2.737 30 40 DFEB CC(C)CCO[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(F)cc1 58419394 CTPZAIIYUARVCX-LLVKDONJSA-N 317.382 2.922 30 40 DFEB Cc1nc2ccccc2nc1OCC(=O)Nc1ccc(C#N)cc1 2660691 AWEAXPHYFVUFEZ-UHFFFAOYSA-N 318.336 2.827 30 40 DFEB Cc1nn(CC(=O)c2ccc(CC(C)C)cc2)c(=O)c(C#N)c1C 48374744 ACAHEYFBCZHBGN-UHFFFAOYSA-N 323.396 2.813 30 40 DFEB COc1ccsc1S(=O)(=O)N[C@@H](C#N)C1CCCCC1 95439309 PEVCKDMSBSNSID-NSHDSACASA-N 314.432 2.507 30 40 DFEB CCS[C@H]1CC[C@]1(O)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944332 LYOAUEHDSPEVSP-KBPBESRZSA-N 307.375 2.525 30 40 DFEB N#Cc1ccc(NC(=O)COc2ccn(-c3ccccc3)n2)cc1 226853323 FCIPANGVBSEMOY-UHFFFAOYSA-N 318.336 2.761 30 40 DFEB O=C1SC(N2CCOCC2)=N/C1=C\c1ccc(Cl)cc1 96503690 XONFHHOEJMXNGL-XFXZXTDPSA-N 308.790 2.643 30 40 DFEB Cc1oc(NC(=O)COC(=O)c2ccsc2)c(C#N)c1C 21487916 FHVLZAJXDKKCKW-UHFFFAOYSA-N 304.327 2.625 30 40 DFEB Cc1occc1C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 52402736 BNYREMCNUMPHJW-UHFFFAOYSA-N 310.357 2.571 30 40 DFEB O=C1C(O)=C([C@@H](O)C(Cl)(Cl)Cl)C(=O)c2ccccc21 8619393 IMOLAKQAOWORIC-LLVKDONJSA-N 321.543 2.609 30 40 DFEB Cc1cc([C@H]2CCCN2C(=O)NCc2ccc(C#N)cc2)on1 44969015 UWVPMVNBUFEGPT-OAHLLOKOSA-N 310.357 2.901 30 40 DFEB C[C@H]1CCC[C@@](C#N)(NC(=O)c2cccc3c2OCCO3)C1 96408495 ZNAFPKHRTUQYFO-YVEFUNNKSA-N 300.358 2.660 30 40 DFEB CC(C)N(CCC#N)C(=O)CCCNC(=O)NC1CCCCC1 69463328 REYWULGTKZVSNQ-UHFFFAOYSA-N 322.453 2.549 30 40 DFEB C=CCN1C(=O)/C(=C\c2ccc(OC(F)F)cc2)NC1=S 17201374 ZUSUODYUSKKOFC-DHZHZOJOSA-N 310.325 2.532 30 40 DFEB CC(C)OC(=O)N1CCC(OC(=O)c2cccc(C#N)c2)CC1 75611142 GHMINIKKQSKXGZ-UHFFFAOYSA-N 316.357 2.724 30 40 DFEB C[C@H](/N=C(/NCC1CC1)NC[C@@H]1CCCO1)c1cccs1 75611757 HCXVHXLJFWTZGH-JSGCOSHPSA-N 307.463 2.933 30 40 DFEB CC(C)c1csc([C@H](C#N)C(=O)CNC(=O)C(C)(C)C)n1 76094864 OJFXEDIIDBRURH-SNVBAGLBSA-N 307.419 2.605 30 40 DFEB N#Cc1cc(F)c(N2CCN(c3ccccc3O)CC2)c(F)c1 63507804 BLISOXWBXUVCCU-UHFFFAOYSA-N 315.323 2.869 30 40 DFEB C(=N\Nc1nc2nonc2nc1Nc1ccccc1)\c1ccco1 147769068 JXLXXJXONZUGHE-SXGWCWSVSA-N 321.300 2.795 30 40 DFEB C[C@@H]1CCC[C@@](C#N)(NS(=O)(=O)c2ccc(CC#N)cc2)C1 97098411 CGFOJYQWMDUZOR-CZUORRHYSA-N 317.414 2.503 30 40 DFEB N#Cc1ccc(N2C[C@]3(CCN(Cc4ccco4)C3)CC2=O)cc1 96077445 IWBUTMVYVXMQPD-LJQANCHMSA-N 321.380 2.780 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1ccccc1F 96532133 KCJILDLXRHCRDI-UHFFFAOYSA-N 310.375 2.802 30 40 DFEB CCCCCNC(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 78813165 ONNBOMNQOJVLGI-QGZVFWFLSA-N 314.433 2.596 30 40 DFEB CC1=CC(=O)/C(=C\n2c(=S)[nH]c3cc(C)ccc32)C(=O)O1 17221785 IAXHKLOGGUEKHW-JXMROGBWSA-N 300.339 2.878 30 40 DFEB CC/N=C(\NCC)SCC(=O)NCc1ccccc1Cl 7984690 DDDVIGDAIKLEAV-UHFFFAOYSA-N 313.854 2.675 30 40 DFEB N#Cc1ccc(N2CCC(Oc3ccn4nccc4n3)CC2)cc1 2298085407 QVXSMXZXWIKUOD-UHFFFAOYSA-N 319.368 2.649 30 40 DFEB CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2ccccc21 257364 QBIWXBIFXGLHSQ-TZZQJPOUSA-N 307.349 2.523 30 40 DFEB biogenic CCN(Cc1ccc(C#N)cc1F)C(=O)Nc1nncs1 40539694 SNAVLPRDQKZXFK-UHFFFAOYSA-N 305.338 2.603 30 40 DFEB Cc1ccc2c(c1)[C@@](O)(CC(=O)/C=C/c1ccccc1)C(=O)N2 318771 XSNAUVBEJVFEBA-SGQUHAKNSA-N 307.349 2.807 30 40 DFEB biogenic Cc1ccc(/C=C/C(=O)[C@H](C#N)C(=O)NCc2ccccc2)o1 103503575 JLHNHPSXUDFNQR-SCOAYWHSSA-N 308.337 2.627 30 40 DFEB COC(=O)c1ccccc1/N=C/C(Cl)=C(\Cl)C(=O)O 1556450 ODIYBWWTIRBXNY-VJAZQTGESA-N 302.113 2.949 30 40 DFEB C=CCNc1cnn(-c2ccccc2)c(=O)c1Br 1809259 TXWCEBHUTVQQTR-UHFFFAOYSA-N 306.163 2.593 30 40 DFEB C=CCNC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1 2790975 HQRFNJZGURURKM-UHFFFAOYSA-N 302.231 2.520 30 40 DFEB CC(=O)c1ccc[n+](CC(=O)Nc2cc(Cl)ccc2C)c1 3301981 QJZAAPNXMUIKBN-UHFFFAOYSA-O 303.769 2.777 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(Cl)s1 4242530 VYPAUSOUVPMYKU-CYBMUJFWSA-N 314.794 2.613 30 40 DFEB CC/N=C1\S/C(=C\C(=O)OC)C(=O)N1c1ccc(C)cc1 5243223 BUEOINHKAYIIAV-SIDRHLKMSA-N 304.371 2.508 30 40 DFEB Cc1ccccc1CN[C@H](c1ccc(C#N)cc1)P(=O)(O)O 12949527 ATJLENOAAIVEGN-INIZCTEOSA-N 316.297 2.833 30 40 DFEB O=C(OCc1ccccc1)/C(=C/NCc1ccccc1)[N+](=O)[O-] 20792005 TWWXTJOZIRQFLV-VBKFSLOCSA-N 312.325 2.638 30 40 DFEB C=CCn1cnn(CN(C)Cc2ccccc2[N+](=O)[O-])c1=S 25479303 QJTNMLGBKLTOMH-UHFFFAOYSA-N 319.390 2.598 30 40 DFEB COc1cc2cc(C#N)c(N3CCO[C@@H](C)C3)nc2cc1Cl 41194165 GTPHVSDGOFPOPW-JTQLQIEISA-N 317.776 2.994 30 40 DFEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nncc2ccccc12 44156697 ULZGDAZQVSFFMZ-MRXNPFEDSA-N 314.414 2.776 30 40 DFEB C[C@H](CC#N)NC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 69563575 GMDYWXJUMFCCKN-NXEZZACHSA-N 300.280 2.891 30 40 DFEB OC1=NCCN(C/C(O)=N/c2cc(Cl)ccc2Cl)C1 82117516 BEJZEGRCMXLPMA-UHFFFAOYSA-N 302.161 2.854 30 40 DFEB Cc1c(/C(O)=N/S(=O)(=O)CCC(C)(C)C)cnn1C(C)C 92700906 JPJUQNQXVJAVSC-UHFFFAOYSA-N 315.439 2.843 30 40 DFEB CCNc1c(Br)cnc(Cl)c1NC(=O)CC#N 95080593 VMPXWJFBEVLLSB-UHFFFAOYSA-N 317.574 2.781 30 40 DFEB N#Cc1cc(N2CCC(N3CCCC3=O)CC2)nc2ccccc12 96412877 TXMPUJYSBCDWBK-UHFFFAOYSA-N 320.396 2.698 30 40 DFEB N#Cc1ccccc1OCCOc1cccc(-n2cncn2)c1 97082539 WWAYWHIHXCBOIS-UHFFFAOYSA-N 306.325 2.597 30 40 DFEB CCN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 100192663 OINSHIKYCBQHSN-OBGWFSINSA-N 310.313 2.778 30 40 DFEB CCCNC(=O)[C@H](C#N)C(=O)c1ccc(-c2ccccc2)nc1C 102051169 BMRICGVDNGNUMS-MRXNPFEDSA-N 321.380 2.906 30 40 DFEB C=CCNC(=S)Nc1ncc(Cl)cc1Br 223917848 ZWCPMJUJUCFIHV-UHFFFAOYSA-N 306.616 2.970 30 40 DFEB C[C@@H](C#N)CNC(=O)c1ccc(-c2noc(C(F)F)n2)cc1 557045279 OBHCTDOIIBPJHJ-QMMMGPOBSA-N 306.272 2.564 30 40 DFEB N#C[C@@H](Cc1cccc2[nH]ccc12)C(=O)NCc1cccnc1 61719088 CHSFBBMTVURUEC-OAHLLOKOSA-N 304.353 2.562 30 40 DFEB COc1ccc(-c2nnc([C@@H](C)N(C)C[C@H](C)C#N)o2)cc1 106574188 HPZOVOYNDBUVSQ-VXGBXAGGSA-N 300.362 2.898 30 40 DFEB N#Cc1ccc(NC(=O)COCc2cc(-c3ccco3)on2)cc1 6876671 WMTAHGNYJWLMSY-UHFFFAOYSA-N 323.308 2.962 30 40 DFEB N#Cc1cccc(CN2CCC[C@H]2c2nnc3ccccn23)c1 44874291 RCDDXNJQNXBZJE-INIZCTEOSA-N 303.369 2.938 30 40 DFEB C[C@@H](C#N)CN(C)C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 58328712 IFGDOGWWJWUJHQ-HOCLYGCPSA-N 317.408 2.656 30 40 DFEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCc1cccc(F)c1 10101241 QQGIWSKMOLSOQO-ZDUSSCGKSA-N 312.344 2.824 30 40 DFEB CC(C)c1cc(/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)[nH]n1 48530828 TWOZVFJKHZTTCN-CMDGGOBGSA-N 319.386 2.838 30 40 DFEB N#Cc1ccc(COc2ccccc2C(=O)N2CCOCC2)cc1 14188367 GZGXPEZXIACASP-UHFFFAOYSA-N 322.364 2.610 30 40 DFEB N#Cc1ccccc1CSc1nnnn1Cc1ccccc1 14138767 QMPZODSWRMCEDT-UHFFFAOYSA-N 307.382 2.885 30 40 DFEB CCOc1ccc(-c2noc(CN(C)C[C@@H](C)C#N)n2)cc1 71824923 NTPLVQVWIDKZRV-LBPRGKRZSA-N 300.362 2.727 30 40 DFEB C[C@@H](c1nc(C2CC2)no1)N1CCN(c2ccccc2C#N)CC1 69328587 LTLWFMFLFWDLKL-ZDUSSCGKSA-N 323.400 2.702 30 40 DFEB CCOC(=O)CCCCCC/N=C(/N)Nc1cccc(OC)c1 69927059 IQEZTZQDVXECJR-UHFFFAOYSA-N 321.421 2.935 30 40 DFEB Cc1n[nH]c(C)c1[C@H]1COCCN1Cc1ccc(C#N)cc1F 95980489 KRHYXRVCAMPGLU-MRXNPFEDSA-N 314.364 2.611 30 40 DFEB CSc1nsc(N/N=C/c2ccc3c(c2)OCO3)c1C#N 4482283 YIVQGSNPKPPRIW-GIDUJCDVSA-N 318.383 2.911 30 40 DFEB CCCN(CC#N)C(=O)c1ccn(-c2ccccc2Cl)n1 50601521 BRBPHAGAGQBLDB-UHFFFAOYSA-N 302.765 2.901 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)Cc1ccc(OC)c(OC)c1 58365018 FQPWYWULFFACEB-UHFFFAOYSA-N 317.307 2.823 30 40 DFEB CCn1c(C)cc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1C 10683163 CJLOWFGYOKBGNZ-UHFFFAOYSA-N 311.385 2.658 30 40 DFEB C=C(Cl)CN(C(=O)[C@@H]1COCCO1)[C@@H]1CCc2ccccc21 69560745 QNPYZEGOCANSLO-CVEARBPZSA-N 321.804 2.670 30 40 DFEB N#Cc1ccccc1OCC(=O)Nc1cccc2nsnc12 19106929 NZZUPSPDOGWYTF-UHFFFAOYSA-N 310.338 2.580 30 40 DFEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCCSCC1 84008264 ABLQNIUHZGWVKD-UHFFFAOYSA-N 315.398 2.830 30 40 DFEB Cc1cccc(S(=O)(=O)/N=C(\O)c2c[nH]c(C#N)c2)c1Cl 97049137 LQKHWIVYBFFAID-UHFFFAOYSA-N 323.761 2.542 30 40 DFEB CC(C)(C)c1nnc(N2CCc3c(sc(N)c3C#N)C2)s1 89761561 VHVJRYFKHCWKKQ-UHFFFAOYSA-N 319.459 2.914 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O 409138482 CNDRJGAJLGXCON-XNTDXEJSSA-N 319.320 2.897 30 40 DFEB C[C@H]1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1 198088888 ZIGOYEQJOIBRTH-ZDUSSCGKSA-N 302.227 2.617 30 40 DFEB CC(C)Nc1ncccc1C(=O)NCc1cccc(OCC#N)c1 96436535 OYDMEGYUQDRJAQ-UHFFFAOYSA-N 324.384 2.734 30 40 DFEB CC(=O)O[C@@H]1c2occ(C)c2[C@H]2C=C(CC[C@H]3O[C@@]13C)C(=O)O2 71404290 YLGLAOLTWCNDOX-GADXADSLSA-N 318.325 2.668 30 40 DFEB biogenic,in-vitro COc1cc(C(=O)N[C@@](C)(C#N)C2CC2)ccc1OC(F)F 32736005 HPAJYNNNRSLUFN-HNNXBMFYSA-N 310.300 2.719 30 40 DFEB CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc(C#N)ccc1F 53944300 UUXSSLCIYGALAQ-UHFFFAOYSA-N 322.343 2.566 30 40 DFEB Cc1nn(Cc2ccc(F)c(Br)c2)c(N)c1C#N 84013975 LOBPHROIUZNLMQ-UHFFFAOYSA-N 309.142 2.595 30 40 DFEB CC[C@@H](C)Oc1c(Cl)cc(/C=N/n2cnnc2)cc1OC 6440097 AUINQUQJOUQKTP-NZWFQIHVSA-N 308.769 3.000 30 40 DFEB CC(=O)Nc1ccc([C@H](O)C2=CC(=O)c3ccccc3C2=O)cc1 2044386 MQFYAMRLMPIYCV-SFHVURJKSA-N 321.332 2.684 30 40 DFEB FC(F)(F)CNC(=S)NN=C1C2CC3CC(C2)CC1C3 58204044 FKTALJAHEKARMB-UHFFFAOYSA-N 305.369 2.825 30 40 DFEB N#Cc1c(F)cccc1N1CCC[C@@H]1C(=O)NCc1ccco1 71904089 AHEHULOFYDCEJZ-MRXNPFEDSA-N 313.332 2.576 30 40 DFEB C=CCN1C(=O)N/C(=C/c2ccc(OCC(C)C)cc2)C1=O 409141399 HVNXSPMWZNUKIO-XNTDXEJSSA-N 300.358 2.800 30 40 DFEB C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CCC2=O 257345515 ZHOLUHXKCIXGSR-BXCFQTICSA-N 300.398 2.834 30 40 DFEB Cc1noc(C)c1CCC(=O)N(CCC#N)Cc1cccnc1 63485136 OZONDEFGTXKDAC-UHFFFAOYSA-N 312.373 2.562 30 40 DFEB C=CCn1nc(C)c(CCC(=O)Nc2nnc(CC)s2)c1C 72243097 BUJTVBNAINKCOP-UHFFFAOYSA-N 319.434 2.671 30 40 DFEB C=CCc1cc(C(=O)NCCC2CCN(C)CC2)ccc1OC 216945576 SUVDYZPLINNQER-UHFFFAOYSA-N 316.445 2.885 30 40 DFEB C=C1[C@H]2CC3=C(C)C(=O)O[C@]3(OC)C[C@@]2(C)CC[C@H]1OC(C)=O 253393590 PAZOLAPVCOLMKJ-MOIQIXESSA-N 320.385 2.900 30 40 DFEB biogenic,in-vitro COc1ccc2o/c(=N\c3ccc(C#N)cc3)c(C(N)=O)cc2c1 191887 YSHJHMJNMGEUEZ-UZYVYHOESA-N 319.320 2.644 30 40 DFEB Cc1csc(C2=C(N)N(c3ccc(F)c(Cl)c3)CC2=O)n1 13690674 CIJQFCDSRGJYLE-UHFFFAOYSA-N 323.780 2.961 30 40 DFEB COC(=O)/C(C#N)=N\Nc1ccc(Br)c(Cl)c1 12404062 GPPSGNOQZHOHFD-DHDCSXOGSA-N 316.542 2.567 30 40 DFEB N#Cc1ccc(OCCn2cc(Br)ccc2=O)cc1 47823982 SCDSNTJZXNCZHR-UHFFFAOYSA-N 319.158 2.561 30 40 DFEB Cc1cc(C)n2c(S[C@@H](C#N)Cc3ccccc3)nnc2n1 3222885 YRKFYSQUTOWVQX-CQSZACIVSA-N 309.398 2.968 30 40 DFEB CCOc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 104555021 MCCWQIWWQJBWNO-RGSOINJTSA-N 324.380 2.616 30 40 DFEB Cn1c(=O)oc2ccc(Nc3ncc(C#N)cc3Cl)cc21 95397325 HUTOTXORJWZHTH-UHFFFAOYSA-N 300.705 2.795 30 40 DFEB O=C1C(=CN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 2549706 BJSYWGQXTFABJT-UHFFFAOYSA-N 318.376 2.772 30 40 DFEB O=C1/C(=N\O)c2cc(Cl)ccc2N1CCOc1ccccc1 101102007 VYZQQNMAUJMWPD-SDXDJHTJSA-N 316.744 2.944 30 40 DFEB Cc1cccc(-n2nnc(C#N)c2-c2ccc3c(c2)OCO3)c1 62243800 MVRZBGWCZJZYFB-UHFFFAOYSA-N 304.309 2.843 30 40 DFEB N#Cc1c(NC(=O)CCCc2cccs2)nc2n1CCS2 72287816 NYCXKXNWDYZKRX-UHFFFAOYSA-N 318.427 2.883 30 40 DFEB Cc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cc1[N+](=O)[O-] 408965287 VHIISKDYGSCPKB-NVMNQCDNSA-N 313.313 2.518 30 40 DFEB Cc1[nH]nc(O)c1[C@H](c1cccc([N+](=O)[O-])c1)[C@H](C#N)CC#N 4730214 WPXAZVUQSAQXCY-SMDDNHRTSA-N 311.301 2.517 30 40 DFEB CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 71870479 WSJUVOHQGAGVQE-MSOLQXFVSA-N 311.429 2.576 30 40 DFEB C=CCSCC(=O)NC(C)(C)c1ccc2c(c1)OCCO2 69321942 WFJDRXDXEGSBBX-UHFFFAOYSA-N 307.415 2.728 30 40 DFEB CC(C)[C@@H](NC(=O)Nc1cccc(C#N)c1)c1nnc2n1CCC2 69706366 YGGYULKFDDMBFX-OAHLLOKOSA-N 324.388 2.615 30 40 DFEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 70033561 MHAUSLZDJLRROD-OPRDCNLKSA-N 311.168 2.552 30 40 DFEB CC(C)Cn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 225870164 BNVZZWBUKAUPNK-UHFFFAOYSA-N 323.444 2.925 30 40 DFEB C(=N/Nc1nc2ccccc2[nH]1)\c1ccc(N2CCOCC2)cc1 12546586 MSFTUFAPLCOSMM-CPNJWEJPSA-N 321.384 2.846 30 40 DFEB O=C1Nc2c(cccc2C(F)(F)F)/C1=N\Nc1ccccn1 17646095 HUZDZNZOXNYING-UHFFFAOYSA-N 306.247 2.869 30 40 DFEB Cc1ccc(-c2cc(Cn3nc(C)c(C)c(C#N)c3=O)on2)cc1 32328961 GXSQPOTWYAUCFI-UHFFFAOYSA-N 320.352 2.744 30 40 DFEB C=C(C)CSc1nnc([C@H]2COc3ccccc3O2)n1C 21184350 NJQDJZOBQFHGQY-CYBMUJFWSA-N 303.387 2.996 30 40 DFEB CC(=O)c1cccc(OS(=O)(=O)c2ccccc2C#N)c1 22455068 TWFWTGWLWZECOQ-UHFFFAOYSA-N 301.323 2.529 30 40 DFEB COCCOc1cccc(/C=C/C(=O)c2cn(C)nc2C)c1 54806853 JWNWMUUBMIEWKC-BQYQJAHWSA-N 300.358 2.650 30 40 DFEB C[C@H](Sc1ncc(C#N)c(N)n1)c1nnc(-c2ccccc2)o1 12542720 VMVUZKPSNDNPQH-VIFPVBQESA-N 324.369 2.834 30 40 DFEB N#Cc1cnn(-c2ccc(C(=O)N3CCCCCCC3)cc2)c1N 66239878 WMJCXYGNELXKJM-UHFFFAOYSA-N 323.400 2.732 30 40 DFEB O=C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 225668615 IUWALDZCOLQEAC-HRCADAONSA-N 304.342 2.581 30 40 DFEB CCN(c1ccncc1)S(=O)(=O)c1ccc(C#N)cc1Cl 96500086 MFNPJEFDWPEKET-UHFFFAOYSA-N 321.789 2.822 30 40 DFEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/C=C/c1ccccc1 15162046 AXLRTSCFEIFQHV-YURFOLTLSA-N 306.365 2.883 30 40 DFEB COc1cc(OC)c(C(=O)/C=C/c2ccncc2)cc1C(=O)O 17107647 LNVCIUHRYWSXSO-ONEGZZNKSA-N 313.309 2.693 30 40 DFEB Cc1cccnc1OCC1CCN(c2cnccc2C#N)CC1 1888849373 DHVVCXZLQDCAOA-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB C[C@H](C(=O)Nc1ccccc1C#N)n1cc(Br)cn1 28230432 ZLKSIKSDTOTQIW-SECBINFHSA-N 319.162 2.717 30 40 DFEB C[C@@H](C#N)OC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 11111426 YHKVXYKUCUGXFM-CPCISQLKSA-N 310.762 2.598 30 40 DFEB Cc1cccc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c1C 22111787 MAYCELCINZZMIU-KSSFIOAISA-N 316.401 2.903 30 40 DFEB Cn1ccc(NC(=O)/C=C/c2cn(CCC#N)c3ccccc23)n1 44873040 AMDGOWLMECCCJJ-BQYQJAHWSA-N 319.368 2.940 30 40 DFEB C=CCSCC(=O)N[C@H](C)c1nc(-c2ccc(F)cc2)no1 58341903 FCGMPQSAAHRZFV-SNVBAGLBSA-N 321.377 2.972 30 40 DFEB C#CCOc1ccccc1OC(=O)c1ccc(CNC(C)=O)cc1 71884508 VSBGJYIBSOBHSF-UHFFFAOYSA-N 323.348 2.554 30 40 DFEB C[C@H](c1ccccc1)[C@@H](CO)NC(=O)Nc1ccc(C#N)cc1 71893117 NDIXWYIUPFKTDN-CXAGYDPISA-N 309.369 2.844 30 40 DFEB COc1cc2c(=O)c(C#N)c[nH]c2cc1OCc1ccccc1 95937891 WRAPTBOWJHVKIF-UHFFFAOYSA-N 306.321 2.987 30 40 DFEB N#Cc1cn(CCCO[C@H]2CCCCO2)c2ccccc2c1=O 193489165 DCIKVHGRRYVBAN-KRWDZBQOSA-N 312.369 2.806 30 40 DFEB Cc1ccc([C@@H]2[C@@H](C=O)[C@@H]2S(=O)(=O)c2ccccc2)cc1 218609147 QLRRMMWKULGTIO-ZACQAIPSSA-N 300.379 2.750 30 40 DFEB C=C(Br)COC(=O)c1cccc(-c2nnco2)c1 225472860 HAMUOXBXZHPLSW-UHFFFAOYSA-N 309.119 2.802 30 40 DFEB CC/N=C1/S/C(=C/c2cccc([N+](=O)[O-])c2O)C(=O)N1CC 408932355 WBMZPPRHKZRBFQ-IIXCLMFLSA-N 321.358 2.613 30 40 DFEB N#Cc1c(NC(=O)NCC2CCCC2)sc2c1CCNC2 58085448 GQQKKLJYTDKGHG-UHFFFAOYSA-N 304.419 2.577 30 40 DFEB COc1ccc(C(=O)N(CCC#N)CCC#N)cc1OC(F)F 58332678 PDTYXQGUOQKNBQ-UHFFFAOYSA-N 323.299 2.566 30 40 DFEB CCS(=O)(=O)c1ccc(NCc2ccc(C#N)cc2)cc1 11039828 KTRVNNUFDNERCV-UHFFFAOYSA-N 300.383 2.964 30 40 DFEB C[C@H](C#N)OC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 11111425 YHKVXYKUCUGXFM-RDDDGLTNSA-N 310.762 2.598 30 40 DFEB COC(=O)c1ccc(COC(=O)c2ccccc2CC#N)cc1 3303211 LDRJGOWXIKIZHY-UHFFFAOYSA-N 309.321 2.896 30 40 DFEB CCNC(=S)N/N=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl 409199988 GGTUTMBPKLRUEX-RZNTYIFUSA-N 321.189 2.720 30 40 DFEB C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)c1ccc(F)cc1 12979840 YFCHWKOTJRPCOQ-GUYCJALGSA-N 314.360 2.788 30 40 DFEB N#CC1(NC(=O)C(F)(F)c2cccc(Cl)c2)CCOCC1 95975766 OOXGRILSHOZKHZ-UHFFFAOYSA-N 314.719 2.621 30 40 DFEB C=CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C 64219728 UAVFRDBRLABXHF-CQSZACIVSA-N 321.373 2.557 30 40 DFEB COc1ccccc1OCC#CCNC(=O)c1ccccc1F 90610358 DZQXHKSLAVDXKP-UHFFFAOYSA-N 313.328 2.647 30 40 DFEB N#Cc1ccc(NC[C@@H](O)COCC2CC2)c(C(F)(F)F)c1 78839022 HSDXSQJNARNBBY-GFCCVEGCSA-N 314.307 2.776 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccccc1 5955027 YNQTYKJCVYDGNT-IYDIDCQVSA-N 306.325 2.661 30 40 DFEB C[C@@](C#N)(NC(=O)CN(Cc1ccco1)C1CCCC1)C1CC1 52077044 JMSHGLCGTSMPMF-SFHVURJKSA-N 315.417 2.833 30 40 DFEB CCC(CC)/C(O)=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1C 54488759 FAIZFQSKQFRPTQ-UHFFFAOYSA-N 314.363 2.985 30 40 DFEB C[C@H](NC(=O)c1ccnc(-n2ccnc2)c1)c1ccc(C#N)cc1 58091254 HRAFEEQASZDIMH-ZDUSSCGKSA-N 317.352 2.630 30 40 DFEB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)O[C@H](C)C#N 10814197 YOORANAZSISCLK-LLVKDONJSA-N 322.368 2.887 30 40 DFEB COc1ccc(C)cc1CN1CCN(c2ccc(C#N)cn2)CC1 12790629 KTNVNQLDYOGTCP-UHFFFAOYSA-N 322.412 2.593 30 40 DFEB CC[C@H](/C(O)=N/S(=O)(=O)c1cccnc1)c1ccccc1 48531636 NYRMVRZVQNVSRE-AWEZNQCLSA-N 304.371 2.921 30 40 DFEB C=CCSc1nc2sc3c(c2c(=O)n1N)[C@H](C)CCC3 19797051 GVDDSSOSUJWYAM-MRVPVSSYSA-N 307.444 2.890 30 40 DFEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCc1ccccc1C#N 7415035 CDQGMOMXXSAIOQ-CYBMUJFWSA-N 306.321 2.941 30 40 DFEB Cc1cc(OCC(=O)Nc2ccc(F)cc2F)c(C#N)c(C)n1 95972986 FPKVNTCOSJMAJP-UHFFFAOYSA-N 317.295 2.866 30 40 DFEB Cc1c(Cl)cccc1-c1ccc(/C=N/N2CC(=O)NC2=O)o1 408975700 LTSUMNTUTIPDLI-REZTVBANSA-N 317.732 2.794 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1cccs1)C2 96050021 DNJVZENJAOLJHK-KRWDZBQOSA-N 318.442 2.921 30 40 DFEB C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)COc1ccccc1)C[C@]32C 252444319 CIWXMPQGXSGXRN-DQEVTTJGSA-N 310.397 2.996 30 40 DFEB Cc1cc(OCC2CCN(c3ccc(C#N)cn3)CC2)ccn1 1775995331 OLIQMILDIVANSI-UHFFFAOYSA-N 308.385 2.952 30 40 DFEB N#CC1(NC(=O)CSc2ccc(Cl)nn2)CCCCCC1 42710417 GIDJFDPDTMOIHE-UHFFFAOYSA-N 324.837 2.955 30 40 DFEB C=CCCC(=O)N1CCC(N(C)c2ncc(Cl)cn2)CC1 1115133718 ZFWRMJSWAAZEFX-UHFFFAOYSA-N 308.813 2.523 30 40 DFEB CC(=O)Nc1nonc1-c1nc2ccccc2n1CCCCC#N 4536320 KWKLZDJKXREVBE-UHFFFAOYSA-N 324.344 2.739 30 40 DFEB N#Cc1cccc(C(=O)Nc2cccc(N3CCOC3=O)c2)c1 40509246 MEKRIMFAIYJJRO-UHFFFAOYSA-N 307.309 2.767 30 40 DFEB CN1CCN(Cc2cccc(C(=O)c3ccccc3C#N)c2)CC1 22027987 IRLBLYGBKLYCEC-UHFFFAOYSA-N 319.408 2.537 30 40 DFEB C=CCO[C@@H](C)C(=O)NCc1ccnc(OC2CCCC2)c1 58140546 CIPKGQPYEPGPAW-ZDUSSCGKSA-N 304.390 2.610 30 40 DFEB CCCCN1C(=O)C(C#N)=NN(c2ccc(C)cc2)[C@@H]1OCC 3772046 JLOKQJQFZDQNEZ-QGZVFWFLSA-N 314.389 2.643 30 40 DFEB O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccccn1 4090387 KJFWOWOKJVUSKE-VBKFSLOCSA-N 322.364 2.612 30 40 DFEB biogenic CC(C)(C)[C@](O)(Cn1cncn1)[C@@H]1O[C@H]1c1ccc(Cl)cc1 5229955 YVNIRBJLXROXNQ-LZWOXQAQSA-N 321.808 2.849 30 40 DFEB Cc1cccc2nc(CNC(=O)Nc3cccc(C#N)c3)cn12 69037502 NTYXVWGJWJNSNI-UHFFFAOYSA-N 305.341 2.836 30 40 DFEB COc1ccc2ccccc2c1/C=N/Nc1nc(C)cc(=O)[nH]1 18101012 HRQINFHOTKCDEE-VCHYOVAHSA-N 308.341 2.686 30 40 DFEB Cc1ccc(C[C@@H](C)/C(O)=N/S(=O)(=O)Cc2ccon2)cc1 97049052 VJKUDJSEUHJBHF-GFCCVEGCSA-N 322.386 2.648 30 40 DFEB CCCCCCCNC(=O)C(=O)Nc1cc(OC)ccc1OC 408707726 CYZUMIDYMKLPJX-UHFFFAOYSA-N 322.405 2.729 30 40 DFEB CC[C@H]1CN(c2ccccc2)CCN1c1nc(C)cc(C#N)n1 573033073 QGDKGTANCGZDMR-INIZCTEOSA-N 307.401 2.762 30 40 DFEB CC[C@@](C)(CO)NC(=O)Nc1cccc(C#Cc2ccccn2)c1 83568079 CGILHLMMOVDUEI-IBGZPJMESA-N 323.396 2.764 30 40 DFEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1cccc2nc[nH]c12 96452977 RQYLNBWKVAQSDD-UHFFFAOYSA-N 312.354 2.544 30 40 DFEB CCC/C(=N\OC)c1cc2c(c(S(C)(=O)=O)n1)CCCC2 68602914 IAEUJVRPBLSSGQ-GHRIWEEISA-N 310.419 2.515 30 40 DFEB C/C(=N\Nc1ccccc1C(=O)O)c1ccc2c(c1)CC(=O)N2 96035558 JMQSFFSSKZGHMJ-VXLYETTFSA-N 309.325 2.716 30 40 DFEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)[C@H](O)c1ccc(F)cc1 78806262 PDNYURDZSLJXPG-ZBEGNZNMSA-N 313.332 2.941 30 40 DFEB CCOc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 6316388 KGBXBMREMFHLBW-UHFFFAOYSA-N 302.355 2.758 30 40 DFEB C/C(=N\Nc1nnc(-c2ccccc2)n1C)c1ccc(N)cc1 43985914 OVJMOFGBGDRXDZ-XDHOZWIPSA-N 306.373 2.900 30 40 DFEB CCn1cc(C(=O)/C=C/c2cccc(O[C@H](C)C(=O)O)c2)cn1 58230419 LRERCFXEJQHKMH-ABZNLYFFSA-N 314.341 2.651 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)CN(C)CCCc1ccccc1 36395407 STZGZOMLPLBDSN-SFHVURJKSA-N 301.434 2.605 30 40 DFEB C[C@H]1CCC[C@@H](C)N1C(=O)CO/N=C(/N)c1ccc(Cl)cc1 29465206 LMXIILLLUNYAQB-TXEJJXNPSA-N 323.824 2.766 30 40 DFEB Cc1ccc(OCCN2C(=O)/C(=N\O)c3cccc(C)c32)cc1 101101757 ZUTDQYOJXXBJKC-MNDPQUGUSA-N 310.353 2.907 30 40 DFEB CC(=O)Nc1ccc(OC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1 14628010 QGBGGPQRICDNEM-LBPRGKRZSA-N 324.336 2.890 30 40 DFEB C[C@H](c1cccnc1)N1CCCN(c2ncccc2C#N)CC1 66437880 FAFUTSAAAQRNBW-OAHLLOKOSA-N 307.401 2.622 30 40 DFEB Cc1cc(C)c(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1 7032844 UZQPWGTYEDSGRC-SFHVURJKSA-N 316.401 2.823 30 40 DFEB C[C@H](NC(=O)NC[C@]1(C)CCCC[C@@H]1O)c1ccc(C#N)cc1 89904748 HNVAXFYWDHGFMX-OWQGQXMQSA-N 315.417 2.860 30 40 DFEB C[C@@H](O/N=C(/N)Cc1ccccc1)C(=O)N(C)c1ccccc1 79862201 ATLHQTHSDHXPFN-CQSZACIVSA-N 311.385 2.569 30 40 DFEB CC[C@H](CC#N)NC(=O)Nc1cc(F)ccc1-n1cccn1 97096705 HFWCAXRKJXBVRX-GFCCVEGCSA-N 301.325 2.825 30 40 DFEB N#Cc1ccc(OC[C@H](O)CSc2nccn2C2CC2)cc1 54866674 VIZQLXHSMUWTRB-AWEZNQCLSA-N 315.398 2.622 30 40 DFEB N#C[C@@H](NC(=O)CCc1ccc(Br)cc1)C1CC1 96451275 JWNCPIFQKHFAAF-CYBMUJFWSA-N 307.191 2.800 30 40 DFEB COc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 100251863 SSPVRYQPGQJOQZ-UHFFFAOYSA-N 324.292 2.978 30 40 DFEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccc(C(C)(C)C)cc1 19087787 FSEVESJWRGNEFF-OAHLLOKOSA-N 312.369 2.792 30 40 DFEB Cc1cnc(OC2CCN(Cc3cccc(C#N)c3)CC2)nc1 594021815 ZUWNZPYXLUEWOJ-UHFFFAOYSA-N 308.385 2.700 30 40 DFEB C[C@H](CNC(=O)c1ccc(C#N)cc1)N1CCc2ccccc21 33055331 DFOHPJWGZVHCSU-CQSZACIVSA-N 305.381 2.739 30 40 DFEB C[C@@H]1CCc2c(sc(NC(=O)c3cnn(C)c3)c2C#N)C1 2781427 WBXOMBPTUTYLIU-SECBINFHSA-N 300.387 2.730 30 40 DFEB Cc1cc(C(F)(F)F)c2c(C#N)cn(-c3cnn(C)c3)c2n1 12396938 BBLBQEPCBCUAGU-UHFFFAOYSA-N 305.263 2.958 30 40 DFEB O=S(=O)(Cc1ccccc1)/N=C(\O)c1ccc(F)cc1F 48594923 MWDHALIHODJETQ-UHFFFAOYSA-N 311.309 2.799 30 40 DFEB CCc1nnc(N(C)Cc2nc(C)cs2)c(C#N)c1CC 95412060 NSIHSRQWQVFSSZ-UHFFFAOYSA-N 301.419 2.874 30 40 DFEB C#CCN(Cc1cnc2cnccn12)[C@H]1CCc2ccccc21 97032508 OXRYIQMWGNKJDX-SFHVURJKSA-N 302.381 2.852 30 40 DFEB CC(C)n1cncc1CN1CCC[C@]2(CCCCO2)[C@@H]1C#N 521396120 UXHIMWPQXHTPLI-DLBZAZTESA-N 302.422 2.891 30 40 DFEB CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1 67118547 QUOVYPCLGMUWGB-UHFFFAOYSA-N 307.202 2.669 30 40 DFEB N#Cc1nccnc1NCc1ccnc(N2CCCCCC2)c1 69739452 KZNOMEGTHKPGOQ-UHFFFAOYSA-N 308.389 2.736 30 40 DFEB COc1cccc(/C=N\N=C/c2cccc(OC)c2O)c1O 17025248 AACLWARNDYMNGI-XFQWXJFMSA-N 300.314 2.568 30 40 DFEB COc1ccc(/N=C/[C@H](/C=N/C(C)(C)C)[N+](=O)[O-])c(OC)c1 77757 GNDUZGLLJSIGFH-IXZHRDEASA-N 307.350 2.921 30 40 DFEB C[C@@H]1[C@@H](NC(=O)COC(=O)c2ccc(C#N)cc2)CCC[C@H]1C 102162136 AALCAMPHSVEVOY-WWGRRREGSA-N 314.385 2.656 30 40 DFEB COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1OC(F)F 58192176 FMYSECDQCJCTKH-HWKANZROSA-N 308.284 2.926 30 40 DFEB COc1cccc(CSCC(=O)N[C@@](C)(C#N)C(C)C)c1 58379593 UCCTTWMFOHCFMZ-INIZCTEOSA-N 306.431 2.983 30 40 DFEB C[C@@H]1CCCC[C@H]1N1CNC(=Nc2nc3ccccc3o2)NC1 9111169 RJQPFGCISMWEKW-TZMCWYRMSA-N 313.405 2.804 30 40 DFEB N#Cc1c(NC(=O)/C=C/c2cccc(F)c2)nc2n1CCS2 72287815 MLLFDOMBRUBIGN-SNAWJCMRSA-N 314.345 2.651 30 40 DFEB CCCC/N=C(/NCCOC)NCc1cc2ccccc2o1 72271805 VGSWTBHQUHHACN-UHFFFAOYSA-N 303.406 2.915 30 40 DFEB CN(C(=O)Cc1coc(-c2cccs2)n1)C1(C#N)CCC1 96404522 QTAFXTUMNUICBH-UHFFFAOYSA-N 301.371 2.850 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)c1cccc(OC)c1OC(F)F 69350298 YBIOIUYFKDDFGW-SNVBAGLBSA-N 312.316 2.918 30 40 DFEB CC[C@@H](NS(=O)(=O)CC#N)c1ccc(OC2CCCC2)cc1 95439685 WAQGONRASAJKHL-MRXNPFEDSA-N 322.430 2.902 30 40 DFEB Cn1c(=O)oc2cc(Nc3ncc(C#N)cc3Cl)ccc21 95959767 QFQOULOGPKGCPH-UHFFFAOYSA-N 300.705 2.795 30 40 DFEB CCOc1cccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c1 408590307 OTOWAWVKRRXCJV-PEWVUKFTSA-N 324.380 2.616 30 40 DFEB Cc1cccc(N(CCC#N)S(=O)(=O)C[C@@H]2CCCCO2)c1 76937448 YBVLYUJCMKQUKE-INIZCTEOSA-N 322.430 2.614 30 40 DFEB C=CCOc1cccc(NC(=S)NCCCn2ccnc2)c1 225521954 PBNRXQBKJSJOFF-UHFFFAOYSA-N 316.430 2.825 30 40 DFEB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(CC#N)cc1 222982164 OSFVAAHFPFJXQH-UHFFFAOYSA-N 316.382 2.871 30 40 DFEB Cn1nccc1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2 97101935 SQKTYERKMZFFFU-UHFFFAOYSA-N 312.417 2.745 30 40 DFEB CC[C@@H]1CCCCN1c1nn(-c2cccc(OC)c2)nc1C#N 256046710 HPLUGCLLWGWLRK-CYBMUJFWSA-N 311.389 2.916 30 40 DFEB COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CCN1CC#N 13768439 IPFRZPYAANSJFD-BPQIPLTHSA-N 300.402 2.887 30 40 DFEB CCOC(=O)c1[nH]c(-c2nc3ccccc3nc2C)c(C#N)c1N 16682982 LRHMDOPJRAQWHF-UHFFFAOYSA-N 321.340 2.564 30 40 DFEB CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]21 100079197 IQRRMJBELVGXQL-WRFANHODSA-N 304.349 2.816 30 40 DFEB O=C(NCCc1c[nH]c2ccccc12)/C(=N/O)c1ccccc1 4526265 OFOBJCHWTHRSLG-HEHNFIMWSA-N 307.353 2.705 30 40 DFEB CC(=O)/C(=C\Nc1ccccn1)S(=O)(=O)c1ccc(C)cc1 100945616 OSJWHIRIPXFZEM-RVDMUPIBSA-N 316.382 2.706 30 40 DFEB COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)c(O)c1 43776783 XPQMSCOJRXUIOC-LICLKQGHSA-N 300.314 2.935 30 40 DFEB N#Cc1cccc(NC(=O)N[C@H](CO)c2cc(F)ccc2F)c1 44980008 PYCLESMETQLLPH-OAHLLOKOSA-N 317.295 2.692 30 40 DFEB Cc1nn(Cc2csc(Br)c2)c(=O)c(C#N)c1C 44917497 MCYJPNKHURSQNT-UHFFFAOYSA-N 324.203 2.604 30 40 DFEB N#Cc1ccc(NC(=O)[C@@H]2CC(c3ccccc3F)=NO2)cc1 6738410 NIZJLZHZDPMWCY-INIZCTEOSA-N 309.300 2.829 30 40 DFEB C=CCO[C@@H](C)C(=O)N[C@@H](C)c1nc2ccccc2n1CC 68174568 WNESIWXCJUVWHJ-STQMWFEESA-N 301.390 2.825 30 40 DFEB C#CCN1CCC(C(=O)N2CC[C@@H](c3ccccc3C)C2)CC1 69530558 RIFPHPHKMSLIJY-GOSISDBHSA-N 310.441 2.656 30 40 DFEB C[C@H](Oc1ccccc1F)[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 97011632 DBRQWXWFGWWWHR-MNOVXSKESA-N 301.321 2.611 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/C=C/c1ccccc1)[C@@H]1C[C@@H]31 409141376 NPGPYJBYLYUXKG-JELXSBCPSA-N 318.376 2.739 30 40 DFEB C=CCN(CC=C)C(=O)c1cc(C)nc(N2CCCCCC2)n1 72241515 DDUSJEWPIHRSFD-UHFFFAOYSA-N 314.433 2.980 30 40 DFEB CCCCCCCCCCNC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 97941832 GEFQZXHANGGTQE-QXSJWSMHSA-N 323.433 2.898 30 40 DFEB CC[C@H](CC#N)NC(=O)Nc1cccc(C(=O)N2CCCC2)c1 97096715 KKGGSJJNXHLITM-CQSZACIVSA-N 314.389 2.736 30 40 DFEB CCN(Cc1cn(C)nc1-c1ccc(C#N)cc1)C[C@@H]1CCOC1 96497160 PFVFNYBXMBXXID-INIZCTEOSA-N 324.428 2.817 30 40 DFEB N#C[C@@H](C(=O)c1ccccn1)c1nc(O)c2ccc(Cl)cc2n1 79023934 HAEJIYPYIGQUTP-NSHDSACASA-N 324.727 2.874 30 40 DFEB CN(C)c1cc[n+](CC(=O)c2ccc(OC(F)F)cc2)cc1 5867394 KEYVRZOIVLCGOZ-UHFFFAOYSA-N 307.320 2.524 30 40 DFEB CCN1C[C@@H](CN(C)C[C@H](C#N)CCC#N)Oc2ccccc21 32814681 URVCPDVXGRMGKT-JKSUJKDBSA-N 312.417 2.649 30 40 DFEB N#Cc1nccnc1Oc1ccccc1I 54376859 KFEVERQGTCXZIG-UHFFFAOYSA-N 323.093 2.745 30 40 DFEB N#Cc1cccnc1Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 78389040 SUKAHKUNOZEAJC-OAHLLOKOSA-N 308.341 2.814 30 40 DFEB COc1ccc([C@@H]2NC(=S)NC3=C2C(=O)CC(C)(C)C3)cc1 6591099 GBPDKUVHJOBKAK-HNNXBMFYSA-N 316.426 2.857 30 40 DFEB C=CCN1C(=O)N[C@H](c2ccc(F)cc2F)C(C(=O)OC)=C1C 7550940 CKPHLQZJYUZNRE-CQSZACIVSA-N 322.311 2.664 30 40 DFEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc(O)c1 408582253 MNRPFDDZXWLJFZ-UHFFFAOYSA-N 312.325 2.923 30 40 DFEB CC1(C)OB(c2cc(Br)cc(C=O)c2)OC1(C)C 306303435 FDLLMIPRZPIBKI-UHFFFAOYSA-N 310.984 2.561 30 40 DFEB CC(C)(C)OC(=O)N1CCC(COc2cc(C#N)ccn2)CC1 72203671 PXHVTUAZCKXNPX-UHFFFAOYSA-N 317.389 2.979 30 40 DFEB Cc1nnc(S[C@@H]2CCN(c3sccc3C#N)C2=O)s1 83090740 BCXDPRDVKBMNEM-SECBINFHSA-N 322.440 2.677 30 40 DFEB COC(=O)c1ccoc1Cn1c(C)nnc1-c1cccc(C#N)c1 96417383 HMZTUPMIKNPJTR-UHFFFAOYSA-N 322.324 2.553 30 40 DFEB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC#N)C1=O 69153774 ZMYIKQMAIZYEPO-INIZCTEOSA-N 303.337 2.677 30 40 DFEB CC(C)N(CC#CCNC(=O)NCc1ccc(F)cc1)C(C)C 75164539 XZGWGHXZSVIGFB-UHFFFAOYSA-N 319.424 2.747 30 40 DFEB CCC(CC)C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 52473014 MVHFOOBRPLREIR-UHFFFAOYSA-N 300.406 2.792 30 40 DFEB COc1cc(C(=O)/C=C/c2cnn(C)c2)ccc1OC(F)F 21957635 UMGHGUGUYRBPJU-HWKANZROSA-N 308.284 2.926 30 40 DFEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1C#N 12413053 CLQKOLMRHAMGIZ-SILNSSARSA-N 303.325 2.749 30 40 DFEB CC(=O)C1=C(NC(=O)C(Cl)(Cl)Cl)C[C@@H]2[C@@H]1C2(C)C 100741677 CDDJPNMIMKXUFL-MUWHJKNJSA-N 310.608 2.992 30 40 DFEB biogenic O=C1COc2ccc(C(=O)/C=C/c3ccc4c(c3)CCO4)cc2N1 58282055 WWTGKLBPMHHVHN-DAFODLJHSA-N 321.332 2.849 30 40 DFEB N#Cc1ccc(C(=O)NCCCN2CCc3ccccc3C2)cc1 29838675 LZKQTONRJRTDLZ-UHFFFAOYSA-N 319.408 2.736 30 40 DFEB CCc1ccc([C@H](C)NC(=O)CO/N=C(/N)CC(C)C)cc1 48287629 ZZAIMSOHAFDWFW-ZDUSSCGKSA-N 305.422 2.761 30 40 DFEB C=C(Cl)CNC(=O)N[C@@H](C)c1ccc(-n2cccn2)cc1 72304206 QDTDRKFWDCTRRW-LBPRGKRZSA-N 304.781 2.985 30 40 DFEB CN(C)/C=N/c1nc2nccc(-c3ccc(Cl)cc3)n2n1 18022001 HGGUMWLIMQYMLC-RQZCQDPDSA-N 300.753 2.666 30 40 DFEB COC(=O)[C@@H](N[C@@H](C)c1csc(C)n1)c1cccc(C#N)c1 83031454 MGAFXBHMRFUVEG-BONVTDFDSA-N 315.398 2.888 30 40 DFEB N#Cc1ccc(N2CCN(C(=O)CC3CCCCC3)CC2)cn1 267391714 NPOHJKJOLSOKIB-UHFFFAOYSA-N 312.417 2.572 30 40 DFEB COC(=O)COCCCC(F)(F)C(F)(F)C(F)(F)F 1565660582 MFNVRBJCMSBRCR-UHFFFAOYSA-N 300.170 2.789 30 40 DFEB N#Cc1ccccc1-c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1 53836070 XWKVFRWOFBCHTR-UHFFFAOYSA-N 305.297 2.773 30 40 DFEB C/C=C(/CC1=C(O)C(=O)c2ccccc2C1=O)C(=O)OCC 4972267 OHPSXRRMWYCTQO-KMKOMSMNSA-N 300.310 2.777 30 40 DFEB CCN(CC(=O)NCc1cccs1)Cc1ccccc1C#N 57463332 VMNQJCNPKGAWHP-UHFFFAOYSA-N 313.426 2.758 30 40 DFEB CN(C(=O)CN1CCc2sccc2C1)C1(C#N)CCCCC1 57442516 CNSVCFILEDHSBS-UHFFFAOYSA-N 317.458 2.791 30 40 DFEB CCN1CCOC1=C1C(=O)CC(c2cccc(Cl)c2)CC1=O 20800879 NJQWXQKICMXVFI-UHFFFAOYSA-N 319.788 2.919 30 40 DFEB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(C#N)cc1 23125252 FPTZMZOCTBVMGS-UHFFFAOYSA-N 308.337 2.951 30 40 DFEB N#Cc1ccc(CN2CCCN(c3ncccc3C#N)CC2)cc1 71873528 PFASRKXUUHDSDE-UHFFFAOYSA-N 317.396 2.537 30 40 DFEB CN(CC(F)(F)F)C(=O)CSCc1ccc(F)cc1C#N 83859002 JRZXTVMIRKFDHH-UHFFFAOYSA-N 320.311 2.951 30 40 DFEB N#C[C@@H](NC(=O)c1ccnc(OCC(F)F)c1)c1ccsc1 95442827 PEDXIFQOAPSJQM-LLVKDONJSA-N 323.324 2.782 30 40 DFEB COc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)c(O)c2)cc1 489108 FNYOIWJFEWARPD-CMDGGOBGSA-N 313.309 2.908 30 40 DFEB biogenic O=c1c2c3c(sc2ncn1/N=C/c1cccnc1)CCCC3 1466043 AHKLGQGLLNMKCB-DJKKODMXSA-N 310.382 2.614 30 40 DFEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1F)Nc1nonc1N2 20718878 KJCQRXHFHKZLEY-CYBMUJFWSA-N 318.283 2.934 30 40 DFEB C=CCN1C(=O)CN=C1SC(=O)Nc1ccc(Cl)cc1 1577734 KZSMCLSZSJOMLY-UHFFFAOYSA-N 309.778 2.989 30 40 DFEB COc1cccc(-c2nnc(S)n2/N=C/c2ccccn2)c1 6007361 ORVQGNWPYYBLHJ-LICLKQGHSA-N 311.370 2.520 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/c1ccccc1OC(F)F 3222486 QRRBKTHQWIYTBF-DJKKODMXSA-N 316.263 2.918 30 40 DFEB Cc1noc([C@H](C)N2CCCN(c3ccccc3C#N)CC2)n1 48374351 OCUAIKQGGBRYFZ-ZDUSSCGKSA-N 311.389 2.523 30 40 DFEB C=CCOc1c(/C=C2\SC(=O)N(C)C2=O)cccc1OC 408535225 VIPYBFGICAEODO-XFXZXTDPSA-N 305.355 2.926 30 40 DFEB COc1cccc([C@H](C#N)NC(=O)c2ccsc2)c1OC 69844568 RLWXWVCOLWRAIE-LBPRGKRZSA-N 302.355 2.760 30 40 DFEB Cc1cc(/C(O)=N/S(=O)(=O)c2cccnc2)c(C)n1C1CC1 97048947 DSQJFKBEABCWAT-UHFFFAOYSA-N 319.386 2.528 30 40 DFEB CC/N=C(\NCC)NCCc1nc(-c2ccc(Cl)cc2)no1 69672816 GSNAOQJOPGXANW-UHFFFAOYSA-N 321.812 2.508 30 40 DFEB Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C=O)[C@@H]2c2cccc(F)c2)cc1 225668879 JABDGURWDUUWSY-ULQDDVLXSA-N 318.369 2.889 30 40 DFEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 225858573 SHNJVFVNTJVCSE-AWEZNQCLSA-N 316.449 2.789 30 40 DFEB C=CCN(CC=C)C(=O)c1ccc(=O)n(-c2ccc(OC)cc2)c1 96192134 ZEAYIEOBNWSELF-UHFFFAOYSA-N 324.380 2.660 30 40 DFEB CN(C(=O)c1cc(OCC(F)F)ccn1)c1cccc(C#N)c1 97232562 VGSQNHZUZSEUSF-UHFFFAOYSA-N 317.295 2.874 30 40 DFEB Cc1cc(C)cc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c1 25561537 HCIBVJWIMVOGRU-UHFFFAOYSA-N 302.341 2.834 30 40 DFEB O=C1CC(c2cccc(Cl)c2)CC(=O)C1=C1NCCS1 20800952 QNEQXEKCZUTWNX-UHFFFAOYSA-N 307.802 2.904 30 40 DFEB CC(=O)c1ccc(C)cc1OS(=O)(=O)c1ccc(C#N)cc1 10761550 XDLFQYKYAPDNHW-UHFFFAOYSA-N 315.350 2.837 30 40 DFEB N#Cc1ccc(NCCNc2ncccc2C(F)(F)F)nc1 48356447 IQCXWTOTZXTELO-UHFFFAOYSA-N 307.279 2.891 30 40 DFEB CNC(=O)c1ccc2c(c1N=[N+]=[N-])C(=O)c1ccccc1C2=O 15240404 QAAGCGNSUGLQEV-UHFFFAOYSA-N 306.281 2.763 30 40 DFEB COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1 18219406 USPRONXNKAVDKM-HWPZZCPQSA-N 310.357 2.555 30 40 DFEB C[C@H](CCOc1ccccc1)C(=O)N[C@]1(C#N)CCSC1 73060589 QWWIPZMNYIOTKW-CJNGLKHVSA-N 304.415 2.607 30 40 DFEB CCOc1ccc(S(=O)(=O)Cc2cccc(C#N)c2)cc1 75584189 NVTIFRUKNVXTHL-UHFFFAOYSA-N 301.367 2.931 30 40 DFEB C=CCn1cnc2nc3c(cc2c1=O)c(C)nn3-c1ccccc1 36646032 VRZDLOGGNANDCR-UHFFFAOYSA-N 317.352 2.625 30 40 DFEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/OC(C)=O)o1 85346720 TVQVYCBQAATLPH-OVCLIPMQSA-N 304.258 2.760 30 40 DFEB N#Cc1c[nH]c(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)c1 79024666 IJTJVIFOBPEFNU-ZDUSSCGKSA-N 314.776 2.548 30 40 DFEB Nc1cc[n+](/C=C/C(=O)c2ccc(Br)cc2)cc1 5750270 JSNRGKLOXKOTSC-JXMROGBWSA-O 304.167 2.672 30 40 DFEB CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]21 169682309 IQRRMJBELVGXQL-RMHZUWNSSA-N 304.349 2.816 30 40 DFEB N#Cc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1 40496296 REDRIVFSJUQYFD-UHFFFAOYSA-N 302.355 2.505 30 40 DFEB CCOc1ccccc1[C@@H]1C2=C(C[C@@H](C)CC2=O)Nc2ncnn21 10339512 OXETXYRAJBGSFU-PIGZYNQJSA-N 324.384 2.945 30 40 DFEB C[C@@H](Nc1ncccc1C#N)c1ccc(S(C)(=O)=O)cc1 44874417 NGKMDNIMRAIPSR-LLVKDONJSA-N 301.371 2.530 30 40 DFEB CCCCCCCCNC(=O)c1cccc(-n2cnnn2)c1 60044967 LSONOUASATWFDO-UHFFFAOYSA-N 301.394 2.753 30 40 DFEB CCOC(=O)C/C(=N\Nc1ncnc2ccccc12)c1ccco1 14134871 VQEHDZPLIJJYGO-XSFVSMFZSA-N 324.340 2.992 30 40 DFEB COc1cc2c(cc1OC)[C@H](C#N)N(C(=O)c1ccccc1)N=C2 4656146 VVQDKYYCGUDLSE-HNNXBMFYSA-N 321.336 2.758 30 40 DFEB N#Cc1cccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)c1 7983477 IVSXXWURWIWHPL-UHFFFAOYSA-N 321.288 2.727 30 40 DFEB C=C(Cl)CN(C(=O)[C@H]1COCCO1)[C@@H]1CCc2ccccc21 69560751 QNPYZEGOCANSLO-HZPDHXFCSA-N 321.804 2.670 30 40 DFEB COC(=O)[C@H](NCc1sccc1C)c1cccc(C#N)c1 83030851 QNUOQGPQWXZANG-OAHLLOKOSA-N 300.383 2.932 30 40 DFEB C=CCN1C(=O)/C(=C/c2ccc(OC(C)=O)cc2)SC1=S 33316846 SRQOQCOZDMZTJJ-LCYFTJDESA-N 319.407 2.999 30 40 DFEB N#Cc1ccc(NCC2(c3ccc(F)cc3Cl)CC2)nc1N 565228891 IYCAMONXQZILGR-UHFFFAOYSA-N 316.767 3.472 30 40 DFEB CCOc1c(I)cc(OC)cc1C#N 225288821 NNFQCLMVBVNWHD-UHFFFAOYSA-N 303.099 2.570 30 40 DFEB COc1ccccc1COc1nn(C(C)(C)C)c(N)c1C#N 225835638 KLYNYDQXUKIODJ-UHFFFAOYSA-N 300.362 2.680 30 40 DFEB C=CCCC[C@@H](C)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 96502294 VNOBHOLXTFXNOY-HUUCEWRRSA-N 310.438 2.916 30 40 DFEB C=CCOC(=O)N[C@@H](CC(=O)OCC)c1cccc([N+](=O)[O-])c1 142666717 UFOVZTITHZYSFZ-ZDUSSCGKSA-N 322.317 2.501 30 40 DFEB CC(C)/C(O)=N/S(=O)(=O)Cc1ccc(Br)cc1 96442829 BXJYTCNUIRKDCW-UHFFFAOYSA-N 320.208 2.891 30 40 DFEB Cc1cccc(OC[C@H]2CCCN(c3cccc(C#N)n3)C2)n1 1775995880 MBDABNREUSXTGI-HNNXBMFYSA-N 308.385 2.952 30 40 DFEB Cn1c(SCC#N)nnc1-c1ccccc1Br 4976696 OYVBBUOUCSKWQB-UHFFFAOYSA-N 309.192 2.860 30 40 DFEB C=CCNC(=O)CCc1ccc(OCC(F)(F)F)c(OC)c1 58181298 YVBBQILNPZDNSW-UHFFFAOYSA-N 317.307 2.871 30 40 DFEB C=CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 6513890 JGEFSQUKPIDFAT-UHFFFAOYSA-N 309.778 2.784 30 40 DFEB COc1cccc(/N=C/c2cn(CC(N)=O)c3ccccc23)c1 409384872 GELKMAWJIDSBRI-KEBDBYFISA-N 307.353 2.886 30 40 DFEB CCN(C[C@@H](C)C#N)C(=O)[C@@H](NC(=O)c1cccs1)C(C)C 69451932 DBAYEWLHXJUBCD-JSGCOSHPSA-N 321.446 2.511 30 40 DFEB C=C(Cl)CN(C(=O)[C@H]1COCCO1)[C@H]1CCc2ccccc21 69560753 QNPYZEGOCANSLO-JKSUJKDBSA-N 321.804 2.670 30 40 DFEB N#Cc1ccc(NCc2ccccc2CN2CCC[C@@H]2CO)nc1 97237790 ZNUADVIIJHQVDY-GOSISDBHSA-N 322.412 2.522 30 40 DFEB C=C(Cl)CN(C)[C@H](C(N)=O)c1cccc(Br)c1 93331965 WQUAXCUESAJOSR-NSHDSACASA-N 317.614 2.660 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)NC[C@@H](C)c2cccs2)c1 96416097 VUPSDDSYQOEZSK-GFCCVEGCSA-N 312.394 2.588 30 40 DFEB Cc1cc([C@H](C#N)C(=O)c2cnc3n2[C@@H](C)CCC3)nc(C)n1 585140726 JBTSSFRKQMNUPI-AAEUAGOBSA-N 309.373 2.677 30 40 DFEB Cc1nnc(NCc2ccc(-n3cccn3)cc2)c(C#N)c1C 44936443 DDBYASULFCFHCC-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB Cc1cc(C)nc(N2CCC[C@H](COc3cc(C#N)ccn3)C2)n1 1776007879 JMHIJCFTBJDKOK-INIZCTEOSA-N 323.400 2.656 30 40 DFEB Cn1nnnc1S[C@H]1CCC=CCCC=CCC/C1=N/O 1559628118 YHIXGVBXPJDYAW-OEYLZQKUSA-N 307.423 2.968 30 40 DFEB N#Cc1cc(N2CCC[C@@H](NC(=O)C3CC3)C2)nc2ccccc12 1889108937 IQHTUYDQXOIVRI-OAHLLOKOSA-N 320.396 2.601 30 40 DFEB CCC[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2C(C)C 100951640 AOXRGMXPEMMBEN-ZNEHSRBWSA-N 300.362 2.725 30 40 DFEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)COc2ccccc2)c1 103504009 ZCCHYJSZFXUMIM-MRXNPFEDSA-N 308.337 2.721 30 40 DFEB CC(=O)Nc1ccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 4956688 ITIOQLFAMAMDSX-UHFFFAOYSA-N 324.296 2.626 30 40 DFEB COc1ccccc1C[C@@H](C)NC(=O)CNc1ccc(C#N)cc1 58292947 JEHSXGGQRMKXGI-CQSZACIVSA-N 323.396 2.726 30 40 DFEB O=C(C[C@H]1CCCO1)Nc1cccc(C#Cc2ccccn2)c1 44942756 QNJFIEKLJDKQOH-GOSISDBHSA-N 306.365 2.989 30 40 DFEB CS(=O)(=O)Nc1ccc(CNc2ccc(C#N)cc2F)cc1 58344513 PIVKJVYSWTZAPJ-UHFFFAOYSA-N 319.361 2.681 30 40 DFEB Fc1cnc(Cl)nc1Oc1ccc(/C=N/n2cnnc2)cc1 2315503 CDYDBIHTDBOTQT-PTXOJBNSSA-N 318.699 2.535 30 40 DFEB CCN(CC)c1ccc(/N=C2\C=CC(=O)C=C2NC(C)=O)cc1 102852161 QEMWVIPKCBERGK-LVZFUZTISA-N 311.385 2.764 30 40 DFEB O=C1/C(=C/c2cccc(Cl)c2)NS(=O)(=O)c2ccccc21 8991072 GMWQZGGGUCOTDS-LCYFTJDESA-N 319.769 2.856 30 40 DFEB C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCC2 3583763 IAMMBXXZEGDFAN-NSHDSACASA-N 303.431 2.921 30 40 DFEB C=C(C)COc1cccc(NC(=O)C(=O)N2CCCCCC2)c1 67525944 OAIRKEIFCKVTQH-UHFFFAOYSA-N 316.401 2.983 30 40 DFEB COc1cc(/C=N/O)ccc1OCc1ccc(C(=O)O)cc1 18105595 VUMURMIANPQZCK-RQZCQDPDSA-N 301.298 2.781 30 40 DFEB biogenic Cc1cc(=O)[nH]c(N/N=C/c2ccc(-c3ccc(F)cc3)o2)n1 9612937 BFERMMVCYHYVSZ-GIJQJNRQSA-N 312.304 2.923 30 40 DFEB COc1ccc(Nc2ncnc3c2cnn3CCC#N)cc1OC 97199654 SESGSNLHUHRIEC-UHFFFAOYSA-N 324.344 2.501 30 40 DFEB O=C1CSC(=S)N1/N=C/c1cc(Br)cs1 36611921 VYPNTPCPIMPLJM-WTDSWWLTSA-N 321.246 2.705 30 40 DFEB CC(C)Cc1ccc([C@H](C)C(=O)ON2C(=O)CCC2=O)cc1 137717986 GKBIYHJLCVDJAP-LBPRGKRZSA-N 303.358 2.596 30 40 DFEB N#Cc1ccc(N[C@@H]2CCN(C(=O)CCc3ccccc3)C2)cn1 195538068 ISPKCTTUWIQUAM-GOSISDBHSA-N 320.396 2.599 30 40 DFEB N#Cc1ccc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)nc1 96416501 HVPLKFGOVHCYBC-UHFFFAOYSA-N 324.340 2.614 30 40 DFEB CCCOc1ccccc1[C@H]1C(C(C)=O)=C(C)Nc2ncnn21 4424107 WNGXFEVGHKOZTM-INIZCTEOSA-N 312.373 2.945 30 40 DFEB N#Cc1ccc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)nc1 58180065 QRNNELDFOADHOV-HNNXBMFYSA-N 312.417 2.619 30 40 DFEB C=CCn1c(C)cc(C(=O)CSc2nnc(N)s2)c1C 2619995 IGVUJHYQKYXZKA-UHFFFAOYSA-N 308.432 2.700 30 40 DFEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1O 105477399 QPSBVNNLLUHUKF-SXGWCWSVSA-N 317.301 2.764 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 2623971 MNMJYMXECOIFBU-UHFFFAOYSA-N 324.325 2.593 30 40 DFEB CCOCCC/C(O)=N/S(=O)(=O)c1ccc(Cl)s1 48461351 IHMUVKZTBIANPQ-UHFFFAOYSA-N 311.812 2.863 30 40 DFEB CC(C)N1C(=O)/C(=N\Nc2cccc(C(=O)O)c2)c2ccccc21 13337356 ITBDCNCMXHPARH-SILNSSARSA-N 323.352 2.956 30 40 DFEB C#CC(CC)(CC)NS(=O)(=O)c1cccc2cccnc12 13948759 FXNSQNRYCUAOPN-UHFFFAOYSA-N 302.399 2.705 30 40 DFEB CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1ccc(C#N)cc1 5206527 KJAAVYCCWQWRAG-WQRHYEAKSA-N 320.348 2.779 30 40 DFEB N#CCN(CC#N)C(=O)CCc1cccc(OC2CCCC2)c1 67922880 CXVWVXXCPKEUEF-UHFFFAOYSA-N 311.385 2.816 30 40 DFEB Cc1cc(C)c(NC(=O)CN(C)c2ccc(C#N)nc2)c(C)c1 80946708 ZEGVHIZKDBCIHU-UHFFFAOYSA-N 308.385 2.953 30 40 DFEB N#C[C@H](c1ccccc1)N1CCN(C(=O)c2ccccc2)CC1 16148979 JCXJGCZQGFITGI-GOSISDBHSA-N 305.381 2.709 30 40 DFEB COC(=O)[C@@H](NCc1cccc(C#N)c1)c1cc(F)ccc1F 69445474 PYPJHPQIHBCCAC-INIZCTEOSA-N 316.307 2.840 30 40 DFEB CCC1(CC)[C@@H](N(C)C(=O)c2cc(C#N)cn2C)C[C@H]1OC 89948115 BRLNYMISOSJCAA-LSDHHAIUSA-N 303.406 2.562 30 40 DFEB Cn1ccnc1[C@H]1CCN(Cc2cn3ccccc3c2C#N)C1 535316506 IKBQVBYRAOCQND-AWEZNQCLSA-N 305.385 2.534 30 40 DFEB CCCCN(CCCC)S(=O)(=O)/N=C(\O)C1CCOCC1 78556637 XKVABXNRBOCPAQ-UHFFFAOYSA-N 320.455 2.517 30 40 DFEB C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CC 222824644 ODNVIFIDLHFKKX-LBPRGKRZSA-N 308.809 2.769 30 40 DFEB CC(C)(C)OC(=O)NC[C@@H]1CCCN(c2ccc(C#N)nc2)C1 91461198 CTPJKNBHBGSGAE-ZDUSSCGKSA-N 316.405 2.694 30 40 DFEB N#Cc1ccc(Cl)c(NC(=O)NCCNc2ccccn2)c1 88409295 YIADRAWUIRIZCP-UHFFFAOYSA-N 315.764 2.840 30 40 DFEB N#Cc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])c(F)c1 15009477 KNTHOSSFTUXWBS-UHFFFAOYSA-N 300.245 2.963 30 40 DFEB C[C@@H](C#N)CNC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 96013021 JOMVLBFIXLZVEB-ZETCQYMHSA-N 316.239 2.895 30 40 DFEB COC(=O)CC1(NCCOc2cccc(C#N)c2)CCCCC1 79075167 WDILTNLBIWJBSD-UHFFFAOYSA-N 316.401 2.793 30 40 DFEB C/C(Nc1ccccc1)=C1\C(=O)N[C@@H](Cc2ccc(F)cc2)C1=O 4773859 BWXJAOXXDHGUEN-WLSWZUKCSA-N 324.355 2.822 30 40 DFEB N#Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)C2CC2)cc1 10677570 CLVFSZCNDGDXQI-QGZVFWFLSA-N 312.394 2.988 30 40 DFEB CO/N=C/C(=C\Nc1ccc(OC(F)(F)F)cc1)[N+](=O)[O-] 100917199 GUAQFMWEXXXNGA-GBKXGRPFSA-N 305.212 2.747 30 40 DFEB C=CCNC(=O)COC(=O)c1c(C)c(CC)nc2ccccc12 2627123 GEBMZXZMOWIWFQ-UHFFFAOYSA-N 312.369 2.565 30 40 DFEB O=C(O)COc1ccccc1/C=N/Nc1ncnc2ccccc12 4536890 KWBCZRSVOIQSFK-AWQFTUOYSA-N 322.324 2.539 30 40 DFEB N#CCC[C@H](C#N)Cn1cnc2sc3c(c2c1=O)CCCC3 9113928 BYEBFOACUCFRSH-LLVKDONJSA-N 312.398 2.780 30 40 DFEB O=C1Nc2c(cccc2C(F)(F)F)/C1=N/Nc1cccnc1 223743201 YDWCTJXLZMQDHS-UHFFFAOYSA-N 306.247 2.869 30 40 DFEB C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccncc1)CCO2 96051892 GEEFUQZNWGSUEI-ZWKOTPCHSA-N 302.418 2.655 30 40 DFEB C[C@@H](Nc1cnn(C(C)(C)C)c1)C(=O)Nc1ccccc1C#N 97377253 MTAOCWLUDBHNEV-GFCCVEGCSA-N 311.389 2.949 30 40 DFEB CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(F)cc2C#N)C1 95418482 RNCPKFIYCSQRSD-CYBMUJFWSA-N 305.353 2.801 30 40 DFEB N#CCCN(Cc1cccnc1)C(=O)c1ncoc1-c1ccco1 96425226 UTUIJOKNGFPFDZ-UHFFFAOYSA-N 322.324 2.886 30 40 DFEB COc1ccc(Cl)c(S(=O)(=O)OCC(F)(F)F)c1 95958675 IVFJWZBWJZJHIG-UHFFFAOYSA-N 304.673 2.616 30 40 DFEB COc1ccc2c(c1)CCC[C@@H]2CNC(=O)c1c[nH]c(C#N)c1 97144309 XUQGAUTZRXVEQC-CYBMUJFWSA-N 309.369 2.745 30 40 DFEB O=[N+]([O-])c1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 13112077 IFTHHVIKAXMTQT-RGEXLXHISA-N 324.384 2.747 30 40 DFEB COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])cc1 13132791 FQIDYNXWMIMEMA-XMHGGMMESA-N 324.296 2.778 30 40 DFEB NC(=O)/N=C(\C=C1/Nc2ccccc2NC1=O)c1ccccc1 5338277 AZKVBFWPHNMXGK-XHPYSNORSA-N 306.325 2.503 30 40 DFEB CN(C)Cc1ccccc1NC(=O)COc1ccccc1C#N 24644392 GXNYOMBBSAMSLT-UHFFFAOYSA-N 309.369 2.637 30 40 DFEB CCOCc1cncc2c1CCN(C(=O)C1(C#N)CCCC1)C2 1565552374 RKNFCILRAUIMHQ-UHFFFAOYSA-N 313.401 2.587 30 40 DFEB CCO[C@@H]1C[C@@H](O)C12CCN([C@H](C)c1cccc(C#N)c1)CC2 249081363 ACTWXTFGLIFAMR-ZTFGCOKTSA-N 314.429 2.871 30 40 DFEB C[C@]1(c2ccccc2F)NC(=O)N(Cc2ccccc2C#N)C1=O 58202569 NDWAKKWJTYGAOF-GOSISDBHSA-N 323.327 2.665 30 40 DFEB N/C(=N/Cc1ccco1)NCc1ccccc1Br 58304754 ZWHQBSHKRIYGSP-UHFFFAOYSA-N 308.179 2.647 30 40 DFEB CSc1ccc(CN(C)CC(=O)NC2(C#N)CCCC2)cc1 3491511 FGWVTZRWPWGDFA-UHFFFAOYSA-N 317.458 2.793 30 40 DFEB CC(C)(C)[C@H]1CCN(C(=O)Nc2cccc(C#N)c2)C[C@H]1O 95467021 ROIUBDFHCAMXKV-LSDHHAIUSA-N 301.390 2.819 30 40 DFEB Cc1nn(C(C)C)c(C)c1S(=O)(=O)Oc1ccccc1C#N 71909088 LGCQVNPRXHECNL-UHFFFAOYSA-N 319.386 2.720 30 40 DFEB CCCc1cc(C(=O)Nc2nc(C)c(SCC#N)s2)[nH]n1 69349414 OSWIWWLTWAJRFX-UHFFFAOYSA-N 321.431 2.995 30 40 DFEB O=C1/C(=N/O)c2ccccc2N1CCOc1ccc(Cl)cc1 96817301 NFVQVNBSHCJQAL-OBGWFSINSA-N 316.744 2.944 30 40 DFEB CCN(CC)/C(N)=N/Cc1cc(Cl)c2c(c1)OCCCO2 195529962 PQQFNBHMNOOKAL-UHFFFAOYSA-N 311.813 2.658 30 40 DFEB CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225794013 FQYGTCQAFZFWOP-QGZVFWFLSA-N 318.373 2.873 30 40 DFEB CN(C)[C@@H](CNc1nccnc1C#N)c1ccc(Cl)cc1 80676857 MMRHJQLSFNJMFH-AWEZNQCLSA-N 301.781 2.716 30 40 DFEB C=C(C)CN1CCC(N[C@H](C)CC(=O)N2CCCCCC2)CC1 95422057 YFMJGBWYDPPDLL-QGZVFWFLSA-N 321.509 2.798 30 40 DFEB CC1=C(/N=C/c2ccc(N(C)C)cc2)[C@@H](N)N(c2ccccc2)N1 51330068 OEYXJJGMBLUNNF-IOVUBPJKSA-N 321.428 2.713 30 40 DFEB N#Cc1cccc(NC(=O)COc2ncnc3sccc23)c1 3497020 IJTVKDNVWIGZPQ-UHFFFAOYSA-N 310.338 2.580 30 40 DFEB N#Cc1ccc(NC(=O)CSc2ccccc2C(=O)O)cc1 12940519 DJDQRGCPFJKQCN-UHFFFAOYSA-N 312.350 2.987 30 40 DFEB Cn1ccnc1C[C@@H]1CCCN(Cc2ccc(F)c(C#N)c2)C1 90004096 VAVJYSFHDZNLDT-AWEZNQCLSA-N 312.392 2.886 30 40 DFEB CC(C)[C@](C)(C#N)NC(=O)COc1cccc(Cl)c1C#N 96430323 QAFZNNNTFHYZAS-HNNXBMFYSA-N 305.765 2.645 30 40 DFEB N#Cc1ccc(N[C@@H]2CCN(C3CC3)C2=O)cc1C(F)(F)F 81160062 KTHQQMRHOXGFNY-CYBMUJFWSA-N 309.291 2.752 30 40 DFEB Cc1nc(C2(NCc3ccc(C#N)cc3F)CCCC2)no1 70009991 SHIFWJHJDIEYKU-UHFFFAOYSA-N 300.337 2.948 30 40 DFEB C=CCN1C(=O)c2ccc(C(=O)N[C@H](C)c3ccco3)cc2C1=O 8360229 FEEZPEWTCXKKFF-LLVKDONJSA-N 324.336 2.553 30 40 DFEB CC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(C#N)cc1 69739796 RCFUSLAKZUFWDS-UHFFFAOYSA-N 317.389 2.591 30 40 DFEB COc1ccccc1CN(CCO)c1cccc(F)c1C#N 83980141 XVINSXSMGNSKMQ-UHFFFAOYSA-N 300.333 2.705 30 40 DFEB C=CCCC(=O)NC1C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C 96426750 HABJMKJGZISIPG-AGUYFDCRSA-N 308.422 2.999 30 40 DFEB N#Cc1ccccc1NC(=O)[C@H]1CCCN(CC(F)(F)F)C1 91843753 OJRKVFDTQMOCEC-LBPRGKRZSA-N 311.307 2.771 30 40 DFEB COc1ccc(-c2nnc(S)n2N=Cc2cccnc2)cc1 257345450 KIBUUOISMMRHMX-UHFFFAOYSA-N 311.370 2.520 30 40 DFEB O=C1O[C@@H](C2=CC(=O)c3ccccc3C2=O)C(Cl)=C1Cl 1591387 AOMAXESZRJYRHC-ZDUSSCGKSA-N 309.104 2.607 30 40 DFEB O=C(O)c1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S 1301805 UFKFGVMOCORGKS-OVCLIPMQSA-N 314.326 2.781 30 40 DFEB C[C@@]12CCC(=O)C=C1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@H]12 4742462 FOXXEHXXDDNIKJ-BTAUFWJCSA-N 318.413 2.785 30 40 DFEB CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2cccs2)c1 44027800 XPJMMDXFUHDTDO-CMDGGOBGSA-N 321.423 2.895 30 40 DFEB Cc1ccc(C)c(Oc2cc(-n3ncc(C#N)c3N)ncn2)c1 8715045 NXXKVWIDLRIHCX-UHFFFAOYSA-N 306.329 2.525 30 40 DFEB C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118916966 XSEGWEUVSZRCBC-GBWOOQIGSA-N 304.430 2.850 30 40 DFEB CC(=O)N(C)c1ccc(OCCOc2cccc(C#N)c2)cc1 97082553 FKCHOYSOPQAIGZ-UHFFFAOYSA-N 310.353 2.999 30 40 DFEB COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3ncnn32)cc1 18219404 USPRONXNKAVDKM-QLJPJBMISA-N 310.357 2.555 30 40 DFEB CC(C)n1cc(C#N)c(NC(=O)NCCOc2ccccc2)n1 95434533 SMRWAOGUGULBFW-UHFFFAOYSA-N 313.361 2.536 30 40 DFEB C[C@H](C1CC1)n1nccc1NC(=O)Cc1ccc(OCC#N)cc1 78875666 QKUAPHKYPDDXFA-CYBMUJFWSA-N 324.384 2.938 30 40 DFEB N#CCOc1cccc(CNC(=O)N2C[C@H]3CC=CC[C@@H]3C2)c1 96440247 JETWDNQBLYYYPZ-HZPDHXFCSA-N 311.385 2.697 30 40 DFEB CO[C@H](C)c1nc(CN(C)C(=O)C2(C#N)CCCC2)cs1 96455974 INAWOZIRZOTKJV-LLVKDONJSA-N 307.419 2.893 30 40 DFEB CCS(=O)(=O)c1sc(N)c(C#N)c1-c1ccccc1C 96532137 WFJLGJQHBYRREB-UHFFFAOYSA-N 306.412 2.971 30 40 DFEB CS(=O)(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565682939 IAOKHBRYTOEEGE-UHFFFAOYSA-N 306.199 2.576 30 40 DFEB C=CCCO[C@@H](C)C(=O)N[C@@H](C)c1ccc(OC)cc1OC 58009784 HIUUYUQLVBTCJQ-STQMWFEESA-N 307.390 2.862 30 40 DFEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C[C@H](OC)O[C@H](OC)[C@]3(C)C[C@@H]12 5437346 UPIJOMSSTFKALE-YLKLUYKISA-N 310.390 2.502 30 40 DFEB N#Cc1cc2c(N)c(C(=O)Nc3ccccc3)sc2nc1N 18227777 CZPSUFVNUFYBNB-UHFFFAOYSA-N 309.354 2.585 30 40 DFEB aggregator CC(=O)Nc1ccc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc1 100916468 MCUXGCZVQOSNKU-GDNBJRDFSA-N 322.320 2.743 30 40 DFEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)CCc2cnn(C)c2)c(C)c1 101374050 SMLZTOHAHWGMAS-INIZCTEOSA-N 309.369 2.561 30 40 DFEB COc1cc(/N=C(\O)CCn2ccnc2)cc(OC)c1OC 12520740 QMNUYNIMHGXFGB-UHFFFAOYSA-N 305.334 2.587 30 40 DFEB COC(=O)c1c(C)cccc1NC(=O)COc1ccccc1C#N 9602610 XFFIXMFFMBYBHL-UHFFFAOYSA-N 324.336 2.671 30 40 DFEB COc1ccccc1/N=C(/N)SCc1ccc(C(N)=O)cc1 11160029 BCJINEBLBOBMHD-UHFFFAOYSA-N 315.398 2.674 30 40 DFEB C=CCNC(=O)[C@H](C)SCc1nc(-c2ccc(C)cc2)no1 45821382 MSICSRYMIIQRLP-LBPRGKRZSA-N 317.414 2.969 30 40 DFEB N#Cc1ccc(CN2CCC(C(=O)NC3CCCC3)CC2)cc1 4698787 BEJPFJRZMMCUQH-UHFFFAOYSA-N 311.429 2.829 30 40 DFEB CSc1nc(NCCCO)c(C#N)c(-c2ccccc2)n1 7995248 KVVPHEBAGBEHTI-UHFFFAOYSA-N 300.387 2.531 30 40 DFEB Cc1ccccc1[C@H]1C[C@H]1/C(O)=N/S(=O)(=O)c1ccccn1 97002731 OPHHSAKQFGBISK-ZIAGYGMSSA-N 316.382 2.839 30 40 DFEB COc1ccc(N(C)S(=O)(=O)CCCCC#N)cc1Cl 89364966 FXBUMPVNYRMYTN-UHFFFAOYSA-N 316.810 2.808 30 40 DFEB Brc1cccc(-n2cccc2/C=N/n2cnnc2)c1 409020977 WKCQCAMJDJNLRM-CAOOACKPSA-N 316.162 2.714 30 40 DFEB CCCS(=O)(=O)/N=C(O)/C=C/c1ccnc2ccccc12 77958552 ULFHCRVGJMXCBY-BQYQJAHWSA-N 304.371 2.944 30 40 DFEB Cn1cc(N2CC[C@@H](Nc3c(Cl)cccc3C#N)C2)cn1 96429525 HOGMYXRKARTJPG-GFCCVEGCSA-N 301.781 2.636 30 40 DFEB N#Cc1cccnc1NCCNC(=O)N1CC[C@@H]1c1ccccc1 47114654 PCQJQALUFUTQJY-MRXNPFEDSA-N 321.384 2.522 30 40 DFEB CC(C)=CC(=O)C/C(C)=C/C[C@@]1(CC(=O)O)CC(=O)CC[C@@H]1O 1772591154 JKEZDMONZRHNLR-JMIFVHKESA-N 322.401 2.823 30 40 DFEB O=C1N/C(=N/N=C\c2cccs2)S[C@H]1Cc1ccccc1 19370528 WFPGZVGOMMUMII-ATTDUZETSA-N 315.423 2.912 30 40 DFEB C=CCN[C@@H](CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O 4280185 OEKHKMMPXUDVNR-NSHDSACASA-N 317.172 2.551 30 40 DFEB N#Cc1ccc(S(=O)(=O)N2CCCc3cc(F)ccc32)cc1 40086273 GHIJGUBUNOLJNO-UHFFFAOYSA-N 316.357 2.839 30 40 DFEB C=CC[N+]1(CC(=O)Nc2c(C)cc(C)cc2C)CCOCC1 3151220 NVGGIQLSKSUYIG-UHFFFAOYSA-O 303.426 2.583 30 40 DFEB C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(N)=S 4904311 OEDXLNHSISJUHI-OMCISZLKSA-N 319.217 2.531 30 40 DFEB O=C1C(=Cc2cnc(N3CCCC3)nc2)C(=O)c2ccccc21 44013001 CDGGANJFQOCBBE-UHFFFAOYSA-N 305.337 2.539 30 40 DFEB COC(=O)c1ccc(C(=O)N(CCC#N)Cc2ccco2)cc1 58192327 IOVBDOMHRNCDGB-UHFFFAOYSA-N 312.325 2.622 30 40 DFEB C[C@@H]1C[C@@H](OC[C@H](S)CN2CCN(C)CC2)CC(C)(C)C1 22862460 GIYLELCMDHKFKH-BZUAXINKSA-N 314.539 2.764 30 40 DFEB CCn1cc(-c2cc(C(F)F)n3ncc(C#N)c3n2)c(C)n1 2766676 LGEGKPCGLTVEQZ-UHFFFAOYSA-N 302.288 2.730 30 40 DFEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc2[nH]c(=O)[nH]c2c1 47538274 XWCVOFNGEUJYAY-VIFPVBQESA-N 323.312 2.809 30 40 DFEB CS(=O)(=O)/N=C(\O)CCSc1nc2ccccc2s1 48479839 GIQVGPYCMKUMDJ-UHFFFAOYSA-N 316.429 2.695 30 40 DFEB Cc1ccc(NC(=O)[C@]23C[C@H]2/C(=N\O)c2ccccc2O3)cc1 66259496 VKCTUZKPBYSTDW-GJZUERPMSA-N 308.337 2.963 30 40 DFEB in-vitro Cc1cc(C)n(CC(=O)c2ccc(Cl)cc2)c(=O)c1C#N 408606803 QDDJEUNNBMPWAC-UHFFFAOYSA-N 300.745 2.873 30 40 DFEB O=[N+]([O-])c1ccc(N/N=C2\CC[C@@H]3CC[C@H]2O3)c([N+](=O)[O-])c1 43761607 MIKAQBGDLKPQNF-BWCJWBSASA-N 306.278 2.612 30 40 DFEB C[C@](O)(CNC(=O)/C=C/c1cccc(C#N)c1)c1ccsc1 80892310 NECQXRSTMJYZBG-RTRPANQVSA-N 312.394 2.657 30 40 DFEB Cc1cc(C)c(C#N)c(NCc2nncn2-c2ccccc2)n1 91430013 UGHWBYTXYSGUEB-UHFFFAOYSA-N 304.357 2.763 30 40 DFEB CCN(Cc1ccoc1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 96483150 CVQQHVQJOFLAEE-QGZVFWFLSA-N 309.369 2.779 30 40 DFEB C=CCN1C(=O)S/C(=C/c2ccc(OC)cc2OC)C1=O 975773 FUQDKIZDLDWAKD-MDWZMJQESA-N 305.355 2.926 30 40 DFEB CCOC(=O)CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17146678 YOIOQXWAVQFTON-ZROIWOOFSA-N 324.293 2.634 30 40 DFEB N/C(=N\O)c1cc[n+](C(c2ccccc2)c2ccccc2)cc1 5602506 PMIJNVDDQZYSGK-UHFFFAOYSA-O 304.373 2.706 30 40 DFEB C[C@]12CN(NC(=O)c3ccccc3F)[C@]3(C#N)C[C@H]1CC[C@]23C 1075750 GGQVTTAQLILKDI-IUHNQTRMSA-N 313.376 2.875 30 40 DFEB N#CC1(c2ccccc2)CCC2(CC1)N[C@@H](C(=O)O)CS2 43827983 XQDKVOAYAUWBNV-IUDNXUCKSA-N 302.399 2.508 30 40 DFEB O=C1/C(=C/c2cccc(F)c2)CS(=O)(=O)c2ccccc21 28912724 FTVUKZMYYBJJPG-XYOKQWHBSA-N 302.326 2.879 30 40 DFEB N#CCCN(CCC#N)c1nc2ccc([N+](=O)[O-])cc2s1 3296914 UPUHZFIHCJXVRK-UHFFFAOYSA-N 301.331 2.838 30 40 DFEB N#Cc1c(Cl)nsc1NCCc1cn2ccccc2n1 48235534 BAZDFLMZXQHBNV-UHFFFAOYSA-N 303.778 2.970 30 40 DFEB CCOC(=O)c1ccoc1Cn1ncnc1-c1cccc(C#N)c1 95408515 JIZQQSPOFGQMCO-UHFFFAOYSA-N 322.324 2.635 30 40 DFEB C=CCOc1cccc([C@@H]2NC(N)=Nc3nc4ccccc4n32)c1 7127659 HAIPXFMLMPNYSA-MRXNPFEDSA-N 319.368 2.697 30 40 DFEB CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)[C@@H]1COc2ccccc21 71905092 DFZPXOVMLCCFDT-WCQYABFASA-N 311.403 2.884 30 40 DFEB Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)NCCO 69184671 ABGHWLZIPMQVKQ-UHFFFAOYSA-N 311.341 2.773 30 40 DFEB COc1ccccc1OCCNC(=O)Nc1ccccc1C#N 69455243 BMCQMFBJQJDSDP-UHFFFAOYSA-N 311.341 2.767 30 40 DFEB COc1cc(/C=C/C(=O)c2cccc(O)c2)cc([N+](=O)[O-])c1O 36329700 WOXAXDIBTABTBK-AATRIKPKSA-N 315.281 2.911 30 40 DFEB CC(=O)C(C(C)=O)=C1Nc2cc(C)cc(Br)c2O1 40546287 UAOGCQLJCKPPGS-UHFFFAOYSA-N 310.147 2.951 30 40 DFEB CNc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1[N+](=O)[O-] 98002046 IQPIBHQSGYYKRI-VIZOYTHASA-N 312.281 2.958 30 40 DFEB N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCCC1 256048379 SOIYLTSPDSOQAD-UHFFFAOYSA-N 307.279 2.758 30 40 DFEB CCCC/N=C(/NCCC)NCc1ccc(-n2ccnc2)nc1 73506215 KRVDPYSLSZNMTB-UHFFFAOYSA-N 314.437 2.513 30 40 DFEB COc1ccc(/C=C/C(=O)C(C)(C)CN(C)CCN(C)C)cc1 19364909 UXGSZDZEFKHCQW-FMIVXFBMSA-N 318.461 2.797 30 40 DFEB COc1cccc(/C(C)=N\N2CCN(c3ccccn3)CC2)c1 1476818 YXQMTKZVXVQEFA-HKWRFOASSA-N 310.401 2.636 30 40 DFEB COc1cc(/C=N\N=C(\N)S)ccc1OCc1ccccc1 4483091 BVAOYENDEHNMTB-ZDLGFXPLSA-N 315.398 2.853 30 40 DFEB N#CCC[C@H](C#N)CN1CCN(Cc2cccc(Cl)c2)CC1 25230474 ZVUBVZUJQOYUTM-MRXNPFEDSA-N 316.836 2.901 30 40 DFEB CC[C@@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1nccs1 89948053 CNMAEOULFGPGFB-KGLIPLIRSA-N 315.398 2.970 30 40 DFEB CCOC(=O)c1nnsc1N/N=C/c1ccc(OCC)cc1 4478296 RHCBPQVXOBKACR-OQLLNIDSSA-N 320.374 2.560 30 40 DFEB C=CCNC(=O)[C@@H](C)Nc1ccc(OC2CCOCC2)c(C)c1 76018540 ONOBBMIWCNJJTK-CQSZACIVSA-N 318.417 2.655 30 40 DFEB C#CCN1CCC[C@H]1C(=O)Nc1cc(-n2cccc2)ccc1F 72277464 QPDXGOKMTXQJPV-KRWDZBQOSA-N 311.360 2.653 30 40 DFEB COc1ccccc1N1CC[C@H](CNc2ncccc2C#N)C1 97198005 PFVKYELFWFGFBC-CQSZACIVSA-N 308.385 2.900 30 40 DFEB C=CCN1C(=O)COC2(CCN(Cc3ccsc3)CC2)[C@@H]1C 96062235 ZSRFSHJPEUFETM-AWEZNQCLSA-N 320.458 2.516 30 40 DFEB C[C@@H](Oc1ccc(OCc2ccc(F)cc2C#N)cc1)C(N)=O 96429019 JVAAKGHFAQXAMI-LLVKDONJSA-N 314.316 2.529 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(OC)cc1Cl 154657620 ATJQIDSEUNUGSW-UHFFFAOYSA-N 310.781 2.712 30 40 DFEB C=CCn1c(SCC(=O)N(CC)CC)nnc1-c1ccco1 16755511 VIDHSTGXKONVGY-UHFFFAOYSA-N 320.418 2.685 30 40 DFEB CCCCC(CCCC)=N/N=C1\NC(=O)[C@H](CC(=O)O)S1 4492342 ZXEBKQYDKVBXKM-NSHDSACASA-N 313.423 2.785 30 40 DFEB COC(=O)c1ccoc1CO/N=C/c1cccc([N+](=O)[O-])c1 32899372 DLCYJMCMJQEGPD-OVCLIPMQSA-N 304.258 2.525 30 40 DFEB C[C@@H](OC(=O)CCc1ccco1)C(=O)Nc1cccc(C#N)c1 26220023 PUFKXAIGQOEADO-GFCCVEGCSA-N 312.325 2.654 30 40 DFEB C=CCCC(=O)N1C[C@@H]2[C@@H](CC[C@H]2NC(=O)OC(C)(C)C)C1 108469913 ZAXMNBRKEWQEKA-BFHYXJOUSA-N 308.422 2.714 30 40 DFEB CC(C)(C)[C@](O)(Cn1cncn1)[C@H]1O[C@@H]1c1ccc(Cl)cc1 13540318 YVNIRBJLXROXNQ-YCPHGPKFSA-N 321.808 2.849 30 40 DFEB CN(c1ncnc2c1cnn2CCC#N)[C@H]1CCc2ccccc21 65519956 INATVAMMVFMAMQ-INIZCTEOSA-N 318.384 2.864 30 40 DFEB CCCc1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 20790653 NKBDCWQOKYDBJJ-UHFFFAOYSA-N 315.417 2.594 30 40 DFEB CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C 31165911 XWHQCPICYIBGNB-XLLMKQGQSA-N 304.342 2.962 30 40 DFEB biogenic,in-vitro Cc1cccc(Cl)c1NC(=O)Cn1c(C)nc(C#N)c1C#N 135489120 YDSQMFJQPAUWBX-UHFFFAOYSA-N 313.748 2.535 30 40 DFEB N#Cc1cccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c1 80414462 HSYQGACAXJULBN-UHFFFAOYSA-N 312.291 2.742 30 40 DFEB Cc1cccc(-c2ccc(CNS(=O)(=O)CC#N)cc2)c1 95439707 AFKLROQYCWDECM-UHFFFAOYSA-N 300.383 2.605 30 40 DFEB Cc1nc(C(N)=S)sc1C(=O)/C=C\c1cccc(O)c1 5808949 ISQAZEQVURNQJS-WAYWQWQTSA-N 304.396 2.687 30 40 DFEB CCc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCOC)cc1 12484599 NINOUWJMVQGNHE-INIZCTEOSA-N 317.385 2.570 30 40 DFEB C=C(C)CN(CC)C(=O)C(=O)Nc1cc(C)cc2cccnc12 154683900 MXYSOLQQDLMGGH-UHFFFAOYSA-N 311.385 2.906 30 40 DFEB N#Cc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1 51318985 VXBJUBVUMRQNBF-UHFFFAOYSA-N 303.321 2.964 30 40 DFEB CN(C)c1ccc([C@H]2NC[C@@H](COc3ccccc3C#N)O2)cc1 34862935 XHMBJNIALLSSEK-HKUYNNGSSA-N 323.396 2.690 30 40 DFEB COc1ccc(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)cc1 4712906 SWFLQXLBRAUSJC-KEBDBYFISA-N 318.336 2.769 30 40 DFEB N#Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1 28086209 KZKMEGOCPZFFRF-UHFFFAOYSA-N 305.381 2.516 30 40 DFEB Cc1sc(N=C(N)N)nc1-c1ccc(Br)cc1 58666735 FXKPPARNDJZBJO-UHFFFAOYSA-N 311.208 2.786 30 40 DFEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)CCNC(=O)C(C)(C)C)s1 102763752 RDMAXRILRMFFLQ-NSHDSACASA-N 320.414 2.501 30 40 DFEB Cc1csc(C2=C(N)N(CCCc3ccccc3)CC2=O)n1 13691739 GGHXGBATKGIRAA-UHFFFAOYSA-N 313.426 2.596 30 40 DFEB C=CCN1C(=O)/C(=C/N(C(C)=O)c2ccccc2)SC1=S 16101883 YTPDGBLEPYAWSM-RAXLEYEMSA-N 318.423 2.927 30 40 DFEB CCn1c(N/N=C(\C)c2ccc(N)cc2)nc2ccccc2c1=O 7863540 IHRGUQSZMPVZCY-CIAFOILYSA-N 321.384 2.835 30 40 DFEB C=CCOc1ccc(CN2CCC3(C2)OCCO3)cc1Cl 93012895 MFMHZMHXGGCBQA-UHFFFAOYSA-N 309.793 2.854 30 40 DFEB N#Cc1ccc(OCCNc2ccc([N+](=O)[O-])c(C#N)c2)cc1 97144965 XIBURULXRZPMGT-UHFFFAOYSA-N 308.297 2.829 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccsc1)C2 96039621 ALUWLUWHRONKDQ-NVXWUHKLSA-N 321.442 2.962 30 40 DFEB COc1cc(OC)c([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1OC 95096116 HVUBWICOUQPBMU-AMIZOPFISA-N 322.279 2.731 30 40 DFEB Cn1c(C#N)ccc1C(=O)N1C[C@H]2CCCN2Cc2ccccc21 590979863 PURPYTHNJBUZSO-MRXNPFEDSA-N 320.396 2.522 30 40 DFEB CC(C)(C)OC(=O)CCC(=O)N[C@H](C#N)c1ccc(F)cc1 225496294 HRLIHSIFMJGCKI-CYBMUJFWSA-N 306.337 2.628 30 40 DFEB CC(C)c1nc2ccccc2n1C1CN(c2nccnc2C#N)C1 1888876147 OLGFCVZVYHOYPY-UHFFFAOYSA-N 318.384 2.883 30 40 DFEB N#Cc1cccc(N2CCC[C@H](COc3nccs3)C2)n1 2298182801 GVZITOOITUGRPZ-LBPRGKRZSA-N 300.387 2.705 30 40 DFEB N#Cc1ccc(C(=O)NCc2ccccc2Cn2ccnc2)cc1 32859986 ROPNKTZFDOZTFZ-UHFFFAOYSA-N 316.364 2.733 30 40 DFEB CO[C@@H](CNC(=O)[C@@H](C)Oc1ccccc1C#N)c1ccccc1 56469243 TVHCSSAOBKKXAB-KDOFPFPSSA-N 324.380 2.829 30 40 DFEB N#Cc1ccccc1-c1ccc(CN2CCOC[C@H]2C#N)cc1 76093235 WAQXNKNOWHYUCO-GOSISDBHSA-N 303.365 2.950 30 40 DFEB CC(C)(C)OC(=O)N1CCN(c2cccc(F)c2C#N)CC1 58432138 UWNRCHCIYJMJGY-UHFFFAOYSA-N 305.353 2.754 30 40 DFEB N#Cc1cccnc1NCCNC(=O)C12CC3CC(CC(C3)C1)C2 47252526 GAGRFGQXTVTLCG-UHFFFAOYSA-N 324.428 2.698 30 40 DFEB Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408728675 RDLOLISDSQAURT-AHGCKNSVSA-N 319.364 2.617 30 40 DFEB Cc1ccc(-c2nc3c4ccccc4n(CC#N)c(=O)n3n2)cc1 65535068 PTFAALYJPUILSO-UHFFFAOYSA-N 315.336 2.543 30 40 DFEB C[C@@H]1C(c2cccs2)=[N+]([O-])[C@@](C)(C(=O)c2cccs2)N1O 5477617 APRFEXFDNANUOU-OTYXRUKQSA-N 322.411 2.801 30 40 DFEB Cc1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)s1 6589553 WNIVMOFVJFNTMR-HNNXBMFYSA-N 308.403 2.576 30 40 DFEB CCN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)C1CCCC1 66240697 OVZTYSCMRXQGHS-UHFFFAOYSA-N 323.400 2.731 30 40 DFEB COCCN/C(=N/C1CCCCC1)NCCOc1ccccc1 72271819 ZWIXYQUPVHLORX-UHFFFAOYSA-N 319.449 2.580 30 40 DFEB CCN1C[C@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@@H]1C 95452113 HRKCZTRURVKKGY-RYUDHWBXSA-N 304.369 2.644 30 40 DFEB CCO[C@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1 96038465 XEWRJBOBRIMFCL-QGZVFWFLSA-N 300.402 2.718 30 40 DFEB Cc1cccc2c(NCCCN3CCOC3=O)c(C#N)cnc12 96429394 JBSHAFFZYHGNCN-UHFFFAOYSA-N 310.357 2.669 30 40 DFEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)F 1565660583 NBEFLZAPTPDMSS-UHFFFAOYSA-N 310.087 2.966 30 40 DFEB N#Cc1ncn(Cc2c(F)cccc2Br)c1C#N 97146343 YOMLFPMDAKVAKY-UHFFFAOYSA-N 305.110 2.576 30 40 DFEB C=CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1OC 12419308 GYQWMQHQNWAKJF-WQLSENKSSA-N 307.396 2.749 30 40 DFEB C#Cc1cccc(NC(=O)CN(C)[C@@H](C)c2nc(C3CC3)no2)c1 53208642 BRRKRQJYCVOFOV-LBPRGKRZSA-N 324.384 2.560 30 40 DFEB Cc1cc(SCC(=O)Nc2sccc2C#N)nc(C)n1 24568953 WFIJLFHFKYNTCG-UHFFFAOYSA-N 304.400 2.757 30 40 DFEB CC/N=C1/S/C(=C\C(=O)OC)C(=O)N1c1ccc(C)cc1C 1416246 YRGNQZAAQJWYSJ-WBCCSYDZSA-N 318.398 2.816 30 40 DFEB CCOc1cccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3ncnn32)c1 10339499 DLEHIFQYWUMPEI-GTNSWQLSSA-N 324.384 2.945 30 40 DFEB N#Cc1ccc(COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1 3448201 SUAUQOKKBHZUSQ-UHFFFAOYSA-N 324.361 2.959 30 40 DFEB C=CCOc1ccc(CN(C)c2ncnc3c2cnn3C)cc1 14214352 QKECVCXAVQLXDZ-UHFFFAOYSA-N 309.373 2.565 30 40 DFEB C=CCOC1CCN(C(=O)[C@H]2C[C@@H]2c2ccc(OC)cc2)CC1 83943803 DEEBPIWIFSHHEB-MSOLQXFVSA-N 315.413 2.992 30 40 DFEB C[C@]1(c2ccccc2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 8726912 JWAMHEIPWRCXSU-GOSISDBHSA-N 305.337 2.525 30 40 DFEB N#Cc1ccc(O)c(NC(=O)C[C@H]2OCCc3ccccc32)c1 75093055 NFZPPTDLTQQQKP-QGZVFWFLSA-N 308.337 2.906 30 40 DFEB CC[C@@H](C#N)S(=O)(=O)NCc1csc(-c2ccccc2)n1 89941830 QVUJWRIWQUCOEF-ZDUSSCGKSA-N 321.427 2.532 30 40 DFEB CC(C)(C)OC(=O)N[C@H](CC(=O)NO)c1ccc(Cl)cc1 35629911 BBSBZZOMENOXHG-LLVKDONJSA-N 314.769 2.801 30 40 DFEB C[Si](C)(C)C1=CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1=O 195819432 PLRYSSFLBUXGTR-GXTWGEPZSA-N 313.429 2.569 30 40 DFEB CCO[C@@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1 96038466 XEWRJBOBRIMFCL-KRWDZBQOSA-N 300.402 2.718 30 40 DFEB COc1cc(C#N)cc(Cl)c1OC[C@@H]1CCNC(=O)CC1 580421155 NNYOELOLJLEBQE-JTQLQIEISA-N 308.765 2.515 30 40 DFEB Cc1cccc(OC[C@@H]2CCCN(c3cccc(C#N)n3)C2)n1 1775995881 MBDABNREUSXTGI-OAHLLOKOSA-N 308.385 2.952 30 40 DFEB CCCN/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 5505041 MGIGOTJECGZBNR-UHFFFAOYSA-N 302.399 2.822 30 40 DFEB COc1ccccc1C[C@H](C)NC(=O)CNc1ccc(C#N)cc1 58292946 JEHSXGGQRMKXGI-AWEZNQCLSA-N 323.396 2.726 30 40 DFEB C=CCN(CC(F)(F)F)C(=O)c1cc(OC)cc(OC)c1 58355768 FQIKIVQEDSXLMI-UHFFFAOYSA-N 303.280 2.894 30 40 DFEB COc1ccnc(Oc2ccc(F)cc2)c1C(=O)/N=C\N(C)C 4002347 MCHKVFYAXFOBRW-GRSHGNNSSA-N 317.320 2.752 30 40 DFEB Cc1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 5012133 UTLIMDSYMMFUSF-UHFFFAOYSA-N 318.380 2.598 30 40 DFEB COc1cc(C#N)ccc1OCC(=O)N1CCCc2ccccc21 5629851 DVIOJNADQAAKTF-UHFFFAOYSA-N 322.364 2.925 30 40 DFEB C=CCSc1nnc(NS(=O)(=O)c2ccccc2)s1 224039207 VPZHTLWNIAVXGF-UHFFFAOYSA-N 313.429 2.617 30 40 DFEB CN(C/C(O)=N/S(=O)(=O)c1cccs1)Cc1ccccc1 96485546 IZOWCFAVVUDSJV-UHFFFAOYSA-N 324.427 2.525 30 40 DFEB Cn1c(/C(C#N)=N/Nc2ccc(C(=O)O)cc2)nc2ccccc21 4235592 PSBRXZYXMNYJCW-KGENOOAVSA-N 319.324 2.611 30 40 DFEB N#CCN(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 54246142 HIQHYFLUNOWHTO-UHFFFAOYSA-N 322.364 2.900 30 40 DFEB CC(=O)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(F)cc1 74625 VUIKIJXQHCUFOI-OAHLLOKOSA-N 315.300 2.903 30 40 DFEB CCCOc1ccc(C2=[N+]([O-])[C@](C)(C(C)=O)N(O)C2(C)C)cc1 7813436 OSTMRSLSQRVZMF-KRWDZBQOSA-N 320.389 2.563 30 40 DFEB N#Cc1ccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)cc1 12926550 XWRANRJMGXFYBT-UHFFFAOYSA-N 319.364 2.866 30 40 DFEB COc1cccc(N2CC[C@H](CNc3ncccc3C#N)C2)c1 65614508 WRCWDUDFAJCFEA-CQSZACIVSA-N 308.385 2.900 30 40 DFEB CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1 19889308 WRXVOPJLTXZKBG-UHFFFAOYSA-N 323.421 2.916 30 40 DFEB C#Cc1cccc(N(Cc2ccccc2)C(=O)[C@H]2COCCO2)c1 69737962 UJYXTHNRDDPISX-LJQANCHMSA-N 321.376 2.617 30 40 DFEB C=C[C@@H](C)NC(=O)[C@@H](C)c1c(C)nn(CC(F)(F)F)c1C 95993931 DYLSVOAYUDSKTO-BDAKNGLRSA-N 303.328 2.856 30 40 DFEB Cc1nc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)ccc1C#N 76017882 VSUDNPQQYRUNBF-UHFFFAOYSA-N 303.325 2.904 30 40 DFEB COc1cc2c(cc1OC)/C(=N/Nc1cccc(C)c1)C(=O)N2 43908836 HJFJTSIQYKJDHX-UHFFFAOYSA-N 311.341 2.781 30 40 DFEB C/C=C/[C@H]1c2c(C)c(O)c(C)c(O)c2C(=O)C[C@@]12OC=CC2=O 1534685657 NLJDNGQKENUVRE-CLTRGIMISA-N 314.337 2.813 30 40 DFEB C=CCN1C(=O)/C(=C/c2cccc(OC)c2O)SC1=S 12567302 HEEDGTUDJGSOMS-FLIBITNWSA-N 307.396 2.788 30 40 DFEB CO/N=C/c1ccnn1-c1ncc(C(F)(F)F)cc1Cl 3134657 USGMUUDDFSVRRO-NGYBGAFCSA-N 304.659 2.920 30 40 DFEB C=CCOCCCC(=O)N1CCc2c(cccc2NC(C)=O)C1 78932376 WVAHPZZVJLENRO-UHFFFAOYSA-N 316.401 2.513 30 40 DFEB Cn1nccc1C1CCN(CCCOc2ccc(C#N)cc2)CC1 58326258 BMBTVMLWYUHTEV-UHFFFAOYSA-N 324.428 2.940 30 40 DFEB Cc1ccc2c(c1)/C(=N\Nc1ncnc3ccccc13)C(=O)N2 12492351 ABNQZMHOTUOMRO-UHFFFAOYSA-N 303.325 2.707 30 40 DFEB COc1cccc(/C=N/Nc2nncc(-c3ccccc3)n2)c1 13118421 ZAFRPIAFAGBNSV-WOJGMQOQSA-N 305.341 2.993 30 40 DFEB CC(C)N1C(=O)/C(=N\Nc2ccc(C(=O)O)cc2)c2ccccc21 7890728 SKPRHIYCODILRB-SILNSSARSA-N 323.352 2.956 30 40 DFEB COC1CCN(C(=O)[C@H](Oc2ccccc2C#N)C(C)C)CC1 71819801 NVYMGFBQNDGDDY-QGZVFWFLSA-N 316.401 2.599 30 40 DFEB CCCCCCCNCc1cccn1CCN1CCOCC1 98045238 FPDGRWYBAUOSER-UHFFFAOYSA-N 307.482 2.880 30 40 DFEB CCCN1CCC(N(C)C(=O)Nc2cccc(C#N)c2)CC1 69569015 GUQZAOSEIHMQTO-UHFFFAOYSA-N 300.406 2.896 30 40 DFEB C#CCOc1ccccc1/C=N/NCc1ccc(OC)c(OC)c1 20196290 JKNKBJFXRKXYPE-KGENOOAVSA-N 324.380 2.840 30 40 DFEB CCS[C@H]1CC[C@@]1(O)CNc1nnc(CC)c(CC)c1C#N 95412126 ZVAPAKWRZFYCBA-GOEBONIOSA-N 320.462 2.532 30 40 DFEB C=CCN1C(=O)/C(=C\c2cccc(OC)c2)C(C(=O)OC)=C1C 409001299 OXZPVMDYYHHMJU-PTNGSMBKSA-N 313.353 2.554 30 40 DFEB Cc1ccc(-n2cc(C(=O)Nc3ccc(C#N)cc3)nn2)cc1 31732001 PXDIOSHQDYZZIK-UHFFFAOYSA-N 303.325 2.700 30 40 DFEB C=C(Cl)CN(C)[C@@H](C(N)=O)c1cccc(Br)c1 93331966 WQUAXCUESAJOSR-LLVKDONJSA-N 317.614 2.660 30 40 DFEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 952985925 CRIIEZGYISOGQZ-MCIONIFRSA-N 315.369 2.892 30 40 DFEB C/N=C1/S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1C 5006732 UQZRXAASXVMUBP-KBGIPRRMSA-N 310.762 2.601 30 40 DFEB COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc1 14164927 WMMWKTULSHBMIQ-DYZYQPBXSA-N 324.384 2.863 30 40 DFEB C[C@@H](C#N)Sc1nc2ccccc2c(=O)n1Cc1cccnc1 28343877 GKBKLDCIPWMCGE-LBPRGKRZSA-N 322.393 2.844 30 40 DFEB Cc1nc(C)c(C#N)c(SCc2noc(C(C)(C)C)n2)n1 26125308 WSHGDBSRRQTFID-UHFFFAOYSA-N 303.391 2.938 30 40 DFEB CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Br)cc1 63334 TXPMAROLYRGIEZ-GFCCVEGCSA-N 309.163 2.666 30 40 DFEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccccc2F)c1 2630850 VOXBBEBASTUSRK-LICLKQGHSA-N 306.362 2.755 30 40 DFEB C=C(C)C(=O)Oc1cccc(N2C(=O)c3ccccc3C2=O)c1 3065498 CUXRAORQMOBHDT-UHFFFAOYSA-N 307.305 2.969 30 40 DFEB N#Cc1nc(COc2ccc(F)cc2)oc1NC[C@H]1CCCO1 4333086 RZXBOGWXXGDZIF-CYBMUJFWSA-N 317.320 2.855 30 40 DFEB N#Cc1cccc(S(=O)(=O)N[C@H](c2ccccc2)C2CC2)c1 10677555 PRHLRVZTFYVNSN-QGZVFWFLSA-N 312.394 2.988 30 40 DFEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccccn1 18195606 AXOLGWZPMIIUES-ZDUSSCGKSA-N 310.357 2.711 30 40 DFEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)cc1 35325288 UHXPEZRFMUNYBC-HNNXBMFYSA-N 316.382 2.544 30 40 DFEB Cc1ccc(OCc2cccc(C(=O)N(C)CCC#N)c2)cn1 72568832 CDMUHYRZNCKDJN-UHFFFAOYSA-N 309.369 2.955 30 40 DFEB COc1cccc2c1O[C@@H](C)C(=O)N(c1cccc(C#N)c1)C2 75165524 UXCOOPWJCNPXGR-LBPRGKRZSA-N 308.337 2.881 30 40 DFEB Cc1c(C(=O)[C@@H](C#N)c2ccc(F)cn2)cnn1-c1ccccn1 89545034 FLZAKQSLJUKQNT-ZDUSSCGKSA-N 321.315 2.600 30 40 DFEB C#CCN1CCN(Cc2cc(-c3ccc(Cl)cc3)no2)CC1 89945034 AHUQCOHOFRGCJG-UHFFFAOYSA-N 315.804 2.746 30 40 DFEB CC(C)S(=O)(=O)CCCOc1cccc(Cl)c1C#N 95411933 BMEMLPKAERNWFG-UHFFFAOYSA-N 301.795 2.804 30 40 DFEB N#CC1(NC(=O)c2nc(-c3ccccc3)cs2)CCOCC1 95441849 UMTHHLWTUFVHQK-UHFFFAOYSA-N 313.382 2.613 30 40 DFEB COCCN(C)c1ccc(NCc2cc(C#N)cs2)nc1 96482425 DWEQWWBXDAGJLR-UHFFFAOYSA-N 302.403 2.709 30 40 DFEB C#CC(C)(C)OC(=O)[C@H]1[C@@H](C(=O)OCC(=C)Cl)[C@H]2C=C[C@H]1C2 100006760 FPSHTZYXFHJOHF-XDQVBPFNSA-N 322.788 2.675 30 40 DFEB N#Cc1cccc(OCc2ccoc2C(=O)Nc2cn[nH]c2)c1 78979404 DGIKZTJJOTVHQG-UHFFFAOYSA-N 308.297 2.706 30 40 DFEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)CCc1ccccc1)CCO2 107720809 JCYFXZZRWMZHMR-LMMKCTJWSA-N 315.413 2.580 30 40 DFEB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc(C#N)cc1 3315623 MPXXBVBFJYDTRL-CYBMUJFWSA-N 320.348 2.693 30 40 DFEB CC(C)C[C@H](C)S(=O)(=O)/N=C(\O)Cc1ccn(C(C)C)n1 83769348 MTZIGIVRUFLCMA-LBPRGKRZSA-N 315.439 2.727 30 40 DFEB CC1(C)CC(=O)CC(C)(C)N1C(=O)COc1ccccc1C#N 8939876 XXRPPPMVYPNAAJ-UHFFFAOYSA-N 314.385 2.686 30 40 DFEB C#CCSCCNC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1 97142750 DYSFCFRZRNUFDY-HOTGVXAUSA-N 318.442 2.572 30 40 DFEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H](O)C[C@H]2O 118933250 KYGUQDTWUBBBSD-IVBNJOGPSA-N 304.430 2.850 30 40 DFEB CC(C)(C)[C@H](O)CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 78253709 GGTSCOWUQJEMJW-CQSZACIVSA-N 314.345 2.834 30 40 DFEB O=C1Nc2c(cccc2[N+](=O)[O-])/C1=C/C(=O)c1ccc(F)cc1 5866062 RUDBVUABEPKUKQ-WQLSENKSSA-N 312.256 2.952 30 40 DFEB CCCCCCCNC(=O)c1ccc(-n2nnnc2C)cc1 101717494 ALOJIWSFXNGPED-UHFFFAOYSA-N 301.394 2.671 30 40 DFEB CCCCCC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 8570272 OUXWISWEPZGQRL-UHFFFAOYSA-N 312.377 2.670 30 40 DFEB CC(C)CCNC(=O)CO/N=C/c1ccccc1OC(F)F 3330821 XHVUMCKINVGVEY-DJKKODMXSA-N 314.332 2.801 30 40 DFEB Cc1c(N[C@@H]2CN(c3ccccc3)C2=O)cc(C#N)cc1[N+](=O)[O-] 96011340 WWZUALHVEFFJTM-OAHLLOKOSA-N 322.324 2.602 30 40 DFEB CC/N=C1\S[C@@H](CC(=O)O)C(=O)N1c1ccc(Cl)cc1 27460209 YNZCXRNZEXCJEH-ZSNVJIKNSA-N 312.778 2.639 30 40 DFEB N#Cc1cccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)c1 12992738 GRMSTBJGGRHYCZ-HNNXBMFYSA-N 317.352 2.578 30 40 DFEB N#CN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 13563335 ZNTBTGNFJDOEJD-UHFFFAOYSA-N 319.773 2.546 30 40 DFEB Cc1ccc(OCCN2C(=O)/C(=N\O)c3cc(C)ccc32)cc1 39853934 KBHNDNKSNUTNTG-ZPHPHTNESA-N 310.353 2.907 30 40 DFEB C=C(Cl)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1 22988048 KSSGYBGDOUGDDZ-NSHDSACASA-N 317.172 2.735 30 40 DFEB Cc1nnnn1CCC(C#N)(c1ccccc1)c1ccccc1 193068433 XGELNSHLMLLTQA-UHFFFAOYSA-N 303.369 2.882 30 40 DFEB COc1ccccc1N1CCC[C@@H](Nc2ccc(C#N)cn2)C1=O 95398560 CCQXKSGLTVIADG-CQSZACIVSA-N 322.368 2.569 30 40 DFEB CCOC(=O)/C(C)=N\OCc1ccc(Br)cc1 96525456 VHXBANVELJSURE-ZROIWOOFSA-N 300.152 2.905 30 40 DFEB N#Cc1ccccc1OCCn1cc(C#N)c(=O)c2ccccc21 69511961 RLDQKZNYAYLARL-UHFFFAOYSA-N 315.332 2.824 30 40 DFEB Cc1cccc(CN2CCC[C@H](COc3cc(C#N)ccn3)C2)n1 1776007892 KROUACCIKNSNTK-KRWDZBQOSA-N 322.412 2.948 30 40 DFEB COc1ccccc1[C@@H]1C2=C(C[C@H](C)CC2=O)Nc2ncnn21 14607509 ZMNNMKTXTPZKLP-MGPLVRAMSA-N 310.357 2.555 30 40 DFEB C=CCN1CC[C@]2(CN(C(=O)[C@H]3CC[C@H](C)CC3)C[C@H]2C)C1=O 2055713267 QPPZOKGLDCYOCR-YKTARERQSA-N 318.461 2.696 30 40 DFEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 100175774 LSGLUWLJSWJOJE-SWBGEZJRSA-N 314.772 2.871 30 40 DFEB CC(=O)OC[C@@H]1CCCC2=C(C)C(=O)CC[C@@]21COC(C)=O 343221 CYTFCQKMUVKECJ-YOEHRIQHSA-N 308.374 2.579 30 40 DFEB C[C@@H](O)C1CCN(c2ccc(Br)cc2C#N)CC1 96008459 LDQCZOXVKLRMCH-SNVBAGLBSA-N 309.207 2.918 30 40 DFEB Cc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccco1 5345989 XKOOKZDICHBCBE-AWEZNQCLSA-N 322.324 2.557 30 40 DFEB COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)N=C2 4656152 VVQDKYYCGUDLSE-OAHLLOKOSA-N 321.336 2.758 30 40 DFEB C[C@@H](c1ccccc1)[C@@H](CO)NC(=O)Nc1cccc(C#N)c1 69698526 OXABPPRKPBOQEN-SUMWQHHRSA-N 309.369 2.844 30 40 DFEB Cc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 72331277 UGEULYVQRPBLPZ-UHFFFAOYSA-N 305.381 2.829 30 40 DFEB C#CCOc1ccccc1CNC(=O)c1ccncc1Cl 95405216 UVWSNCAVDAVXCP-UHFFFAOYSA-N 300.745 2.677 30 40 DFEB C=CCn1c(N[C@@H](C)c2ccccc2)nc2c(C)nn(C)c2c1=O 32652633 XPIYHRRYMYKKFF-LBPRGKRZSA-N 323.400 2.798 30 40 DFEB O=C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 225668587 IUWALDZCOLQEAC-OWCLPIDISA-N 304.342 2.581 30 40 DFEB C[Si](C)(C)C1=CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1=O 195819431 PLRYSSFLBUXGTR-JSGCOSHPSA-N 313.429 2.569 30 40 DFEB COCc1nn(Cc2ccc(Cl)c(Cl)c2)c(N)c1C#N 225846686 RVIHUDFMPAFSTN-UHFFFAOYSA-N 311.172 2.838 30 40 DFEB C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C1=CCCC1)C2 96039721 AZJACQMXWPMDDE-SJLPKXTDSA-N 305.418 2.697 30 40 DFEB Cc1cc(C(=O)OCC2(C#N)CCOCC2)c(C)n1C1CC1 97235811 TVLAVNZHVCUZNB-UHFFFAOYSA-N 302.374 2.917 30 40 DFEB CCN(Cc1cn(C)nc1-c1ccc(C#N)cc1)C[C@H]1CCOC1 96497161 PFVFNYBXMBXXID-MRXNPFEDSA-N 324.428 2.817 30 40 DFEB CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(F)c1 2601642 BJEIEQUSPGTTGO-AWEZNQCLSA-N 304.390 2.988 30 40 DFEB COC(=O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1 100244627 YJRASCFWUTUHGK-UHFFFAOYSA-N 301.342 2.727 30 40 DFEB Cc1ccc(C(=O)NC2CCN(Cc3ccccc3C#N)CC2)o1 51097381 YSIQQHXWVTYOMW-UHFFFAOYSA-N 323.396 2.854 30 40 DFEB COc1cc(CCC(=O)N[C@@](C)(C#N)C(C)C)cc(OC)c1 32765245 FNCJUSHZLCRXCD-KRWDZBQOSA-N 304.390 2.691 30 40 DFEB Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 104780914 RDLOLISDSQAURT-ZBXJBTRWSA-N 319.364 2.617 30 40 DFEB C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(F)cc1 9328413 DPAMAKXCTKGFAL-UHFFFAOYSA-N 320.393 2.896 30 40 DFEB C#CCOc1ccccc1CN[C@@H](C)c1nnc2ccccn12 15594264 VVSFHVSBLWPREM-AWEZNQCLSA-N 306.369 2.592 30 40 DFEB COc1ccc(NC(=O)[C@@H]2CCCN2c2ncccc2C#N)cc1 71904107 ZPQOMTYFXDBZLG-INIZCTEOSA-N 322.368 2.569 30 40 DFEB CC[C@H](Nc1ccc(OCc2cccc(C#N)c2)cc1)C(N)=O 72281422 ASIOKVASNSSVDI-KRWDZBQOSA-N 309.369 2.813 30 40 DFEB C=CCCC[C@@H](C)NC(=O)N1CCOCC2(CCOCC2)C1 97108122 ISAZKKBXVSHBSF-OAHLLOKOSA-N 310.438 2.570 30 40 DFEB N#Cc1ccc(N(CCO)Cc2ccsc2)c([N+](=O)[O-])c1 78428021 KZDAMVUQXYQEBE-UHFFFAOYSA-N 303.343 2.527 30 40 DFEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1F 49544528 VAZRRRJUVVQMHP-MRXNPFEDSA-N 308.316 2.916 30 40 DFEB C[C@@](O)(CNC(=O)/C=C/c1cccc(C#N)c1)c1ccsc1 80892307 NECQXRSTMJYZBG-FUTAKVPZSA-N 312.394 2.657 30 40 DFEB Cc1cc(C(=O)N(CCC#N)[C@@H](C)C2CC2)ccc1-n1cncn1 95401866 PTKNSTNWCKILHG-AWEZNQCLSA-N 323.400 2.730 30 40 DFEB Cc1ccc(C)c(C/C(O)=N/S(=O)(=O)c2c(C)noc2C)c1 96403782 NJNZPUOCDVFPCH-UHFFFAOYSA-N 322.386 2.796 30 40 DFEB COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1[N+](=O)[O-] 5728363 SNANEKYRBAFWKY-CXUHLZMHSA-N 311.301 2.926 30 40 DFEB CCN1C[C@@H](CN(C)C[C@@H](C#N)CCC#N)Oc2ccccc21 104801723 URVCPDVXGRMGKT-HZPDHXFCSA-N 312.417 2.649 30 40 DFEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(F)cc1 5120266 FADUVJPLVXXZKC-LLVKDONJSA-N 304.346 2.737 30 40 DFEB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C)[C@@H]2C=O)cc1 6930967 IUPMNHIVPZGHLG-ZHAHWJHGSA-N 321.423 2.886 30 40 DFEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(C3CC3)o2)n1 7288135 VFGAARWASQBBOY-SECBINFHSA-N 320.399 2.681 30 40 DFEB COc1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1F 7360494 CGLVNGWOTYUHSX-UHFFFAOYSA-N 320.345 2.701 30 40 DFEB N#Cc1ccc(F)c(CN2CCN(C(=O)C3CCCC3)CC2)c1 44738823 IEZLUUQKDCXRSX-UHFFFAOYSA-N 315.392 2.532 30 40 DFEB N#Cc1cc(F)c(N2CCC(C(=O)N3CCCC3)CC2)c(F)c1 58250213 IXFYMTFRZUUPNB-UHFFFAOYSA-N 319.355 2.675 30 40 DFEB CCN(C[C@H](C)C#N)C(=O)COc1ccc(CCC(C)=O)cc1 59405928 WCYPOSCKXOUFKT-CQSZACIVSA-N 316.401 2.595 30 40 DFEB C=C(C)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 69515045 FPMKXYQLESMUPD-UHFFFAOYSA-N 301.386 2.929 30 40 DFEB C[C@](C#N)(NC(=O)CN1CCC[C@@]2(CC=CCC2)C1)C1CC1 71907883 WZXLPWQZTWHDFC-MSOLQXFVSA-N 301.434 2.617 30 40 DFEB N#CC1(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)CCOCC1 71908915 SGMUSRJKSZWBLK-KBPBESRZSA-N 304.777 2.632 30 40 DFEB CCc1cnc(CN(C)[C@@H]2CCN(Cc3ccc(C#N)cc3)C2)o1 78891975 ZBDHYSCLRMNGAC-QGZVFWFLSA-N 324.428 2.815 30 40 DFEB C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)c1occc1C)C2 96229885 XPWMSXAXIOUBEQ-SFHVURJKSA-N 316.401 2.761 30 40 DFEB CN(C)CC1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1 97145255 SJSVCVFWSBXMKG-UHFFFAOYSA-N 302.378 2.999 30 40 DFEB COc1cc(I)c(OC(C)C)c(C#N)c1 225288869 DNZDWJCPBCXMNJ-UHFFFAOYSA-N 317.126 2.959 30 40 DFEB CCOC(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823566 XKRSLSRRRNDMOI-UHFFFAOYSA-N 314.341 2.515 30 40 DFEB Cc1nn(C)c2sc(C(=O)NCC#Cc3ccccc3)cc12 14245300 XCSCLHNFPMAPBI-UHFFFAOYSA-N 309.394 2.725 30 40 DFEB CC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(C#N)n(C)c1C 5827276 PLGVKFTZCBEMDX-GOSISDBHSA-N 323.396 2.762 30 40 DFEB Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)NCC#Cc1ccccc1 91600289 XORNJHDWORKEQG-QGZVFWFLSA-N 322.412 2.925 30 40 DFEB O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2F)o1 8692198 KUUOCVWFJQALKY-VGOFMYFVSA-N 308.294 2.647 30 40 DFEB O=C(O)COc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1 409049768 YLULVCSXHZXECE-CXUHLZMHSA-N 300.270 2.809 30 40 DFEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)CCCC2 40116181 UNBXARGEIDROMR-UHFFFAOYSA-N 310.419 2.558 30 40 DFEB CCNC(=S)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 83260759 BSUYICLBDJNSFK-SXGWCWSVSA-N 318.358 2.673 30 40 DFEB Cc1cc(CN2CCC[C@@H](COc3cc(C#N)ccn3)C2)on1 1776001223 GBYXDVBRYIOYFI-OAHLLOKOSA-N 312.373 2.541 30 40 DFEB Cc1cnc(OC[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)nc1 1776000608 AQHIODURIAOWCT-SFHVURJKSA-N 322.412 2.948 30 40 DFEB N/C(=N/OCc1csc(Cc2ccccc2)n1)[C@@H]1CCOC1 75106472 JJRKPYNCDZHXDN-CYBMUJFWSA-N 317.414 2.559 30 40 DFEB COc1ccc(OC)c(NC(=O)CNc2ccc(C#N)cc2)c1 15122379 QPVDSBGNMZTHOE-UHFFFAOYSA-N 311.341 2.626 30 40 DFEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(C(F)(F)F)c1 40116207 XBHPCJFSIXNYIH-UHFFFAOYSA-N 324.324 2.698 30 40 DFEB COc1ccc(CN(C)c2nnc(C)c(C)c2C#N)cc1OC 24053423 KWWLFXPKSNPSHD-UHFFFAOYSA-N 312.373 2.619 30 40 DFEB Cc1nc([C@@H]2CCCN(C(=O)CCc3ccc(C#N)cc3)C2)no1 72231890 YMYVGOMTVOUSLJ-MRXNPFEDSA-N 324.384 2.589 30 40 DFEB O/N=C1/CCC=CCC[C@H]1N1CCN(c2ccccn2)CC1 100964722 XPUZBNJPXIFORM-BRSQFWQQSA-N 300.406 2.533 30 40 DFEB C[C@@H](Nc1ccc(C#N)cn1)c1ccc(S(C)(=O)=O)cc1 44893368 NNVDQXONWIENIS-LLVKDONJSA-N 301.371 2.530 30 40 DFEB COCCn1cc(C(=O)N(C)C2(C#N)CCC2)c2ccccc21 65604225 YAKHBEHKKZTZKA-UHFFFAOYSA-N 311.385 2.806 30 40 DFEB N#CC1(NC(=O)COC(=O)c2ccc3ccccc3c2)CCCC1 6460881 PGLUKCNAYMJTIV-UHFFFAOYSA-N 322.364 2.949 30 40 DFEB CN(C)CCN(Cc1ccccn1)C(=O)Nc1cccc(C#N)c1 69816466 NWXZJPPOGDYFBF-UHFFFAOYSA-N 323.400 2.549 30 40 DFEB COc1ccc(NC(C)=O)cc1NC(=O)C1(C#N)CCCC1 8848795 PJIHRAUYCRNRRK-UHFFFAOYSA-N 301.346 2.676 30 40 DFEB N#CCNC(=O)CNc1ccccc1Nc1ccc(F)cc1F 97048100 LFVHTSLGWQYXJY-UHFFFAOYSA-N 316.311 2.760 30 40 DFEB C=CCNc1ncnc2c1nnn2Cc1ccccc1Cl 35315944 WSXVIDFVENHDDP-UHFFFAOYSA-N 300.753 2.521 30 40 DFEB CC(=O)c1cccc(S(=O)(=O)N[C@@]2(C#N)CCC[C@H](C)C2)c1 130448882 JIYAPGFBEPBVKO-LRDDRELGSA-N 320.414 2.640 30 40 DFEB C=CCOCc1ncn2c1CN(Cc1ccc(C)o1)CCC2 96058994 JAXIBVPOGDNWHL-UHFFFAOYSA-N 301.390 2.893 30 40 DFEB C/C=C/C#CC#C/C=C/C=C/[C@@H](CCOC(C)=O)OC(C)=O 33963787 PGHCYQUSYHWJAI-MADFGGETSA-N 300.354 2.567 30 40 DFEB biogenic,in-vitro N#Cc1cc2c(N)c(C(=O)c3ccc(F)cc3)sc2nc1N 20457546 SXGJHCKMERAMOP-UHFFFAOYSA-N 312.329 2.702 30 40 DFEB N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3O)CC2)nc1 40024882 FVRTUWLSDPVSIG-UHFFFAOYSA-N 322.368 2.514 30 40 DFEB CCS[C@@H]1CCCC[C@H]1NCC(=O)N[C@](C)(C#N)C(C)C 108480691 HWVRAEIZMFVBDQ-IIAWOOMASA-N 311.495 2.695 30 40 DFEB CCc1nc(C#N)c(NC[C@@H](c2ccccc2OC)N(C)C)o1 27664463 LTDXWZYSZIGLHM-AWEZNQCLSA-N 314.389 2.832 30 40 DFEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(N2CCCC2)o1 59138244 NXHXRKKUQAURSU-WOJGMQOQSA-N 309.325 2.510 30 40 DFEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@H](CC)CO)[C@H]3C[C@H]12 4084900 MYEOACLALNDWBH-DWYCWXKBSA-N 321.461 2.661 30 40 DFEB biogenic C#CC(CC)(CC)NC(=O)Cc1cc(OC)c(OC)c(OC)c1 5617381 GTKYBMBVTKWWON-UHFFFAOYSA-N 319.401 2.563 30 40 DFEB N#Cc1ccc(OCC(=O)NCc2cccs2)c(Cl)c1 7856559 PCDZPBZDZZGVMF-UHFFFAOYSA-N 306.774 2.968 30 40 DFEB CC[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2sccc2C#N)C1 97164803 JUNGXGOFACUMIG-PWSUYJOCSA-N 305.403 2.643 30 40 DFEB CCOc1ccc(Oc2cc(C/N=C(\N)N(C)C)ccn2)cc1 170911855 YHINIZWUIJFPJM-UHFFFAOYSA-N 314.389 2.649 30 40 DFEB C[C@@](O)(C#C[C@@](O)(c1ccccc1)C(F)(F)F)C(F)(F)F 71791849 CVXQUYAMFLGBFJ-GHMZBOCLSA-N 312.209 2.753 30 40 DFEB C=CCn1c2c(ccc1=O)CCN(Cc1cccc(C#N)c1)CC2 96196668 INHFXEOWPPWINU-UHFFFAOYSA-N 319.408 2.507 30 40 DFEB C/C(=N\O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 5260173 LEFORSFUQURHKN-FOWTUZBSSA-N 304.371 2.994 30 40 DFEB COc1cccc2cc(C#N)/c(=N/c3ccccc3C(N)=O)oc12 1889151991 XDRMKCJPYIXOLS-UZYVYHOESA-N 319.320 2.644 30 40 DFEB C=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(C1CCCC1)CN2 20567709 JRUJYXDRWQSXSL-UHFFFAOYSA-N 306.435 2.610 30 40 DFEB Cc1ccc(N2C(=O)N(C[C@H](C#N)CCC#N)C(=O)[C@@H]2C)cc1 24087640 VFYIIUVCIWHRNX-KBPBESRZSA-N 310.357 2.596 30 40 DFEB N#Cc1ccccc1Oc1ccccc1C(=O)Nc1nc[nH]n1 97047640 NSRHHHPJNCCCHX-UHFFFAOYSA-N 305.297 2.721 30 40 DFEB O=C1C(=Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccccc21 27542542 USEAZPKJCULLBP-UHFFFAOYSA-N 301.301 2.991 30 40 DFEB COc1cccc(CSCC(=O)N[C@@](C)(C#N)C2CC2)c1 58244972 SAKXTUQIBRAIKC-INIZCTEOSA-N 304.415 2.737 30 40 DFEB O=S1(=O)CC[C@H](/N=C/c2ccc(-c3ccc(F)cc3)o2)C1 11914268 OEJMHYUYPFCUSI-YRUBURHZSA-N 307.346 2.692 30 40 DFEB O=C(COc1ccc(/C=N/c2ccccc2)cc1)N1CCOCC1 409238470 DKYZRPGYBLUJCM-XSFVSMFZSA-N 324.380 2.675 30 40 DFEB C/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1 5861777 UNEUVJKBKMVWKT-ASFOJOQISA-N 315.354 2.634 30 40 DFEB CCN(CC)C(=O)C/C(C)=N/NC(=S)Nc1ccccc1C 5979182 UTIFTNLMCOIBGQ-QGOAFFKASA-N 320.462 2.916 30 40 DFEB N#C[C@H](Sc1nnnn1CC(F)(F)F)C1CCCCC1 71908688 ONJRSDIKCQVEIG-VIFPVBQESA-N 305.329 2.800 30 40 DFEB C=CCOc1cc(C(=O)N2CCN(CC)CC2)cc2occc12 72240252 GQFRUPVWIMWOCR-UHFFFAOYSA-N 314.385 2.775 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](CN3CCOCC3)C2)cc1Cl 96429488 LMCMEILYWRFVLK-AWEZNQCLSA-N 319.836 2.760 30 40 DFEB N#Cc1ccc(N2CCC[C@@H](N3CCCC3)C2)c([N+](=O)[O-])c1 48275076 XJNBYUATWPFBOD-CQSZACIVSA-N 300.362 2.531 30 40 DFEB C[C@H](O)C1CCN(c2ccc(Br)cc2C#N)CC1 96008458 LDQCZOXVKLRMCH-JTQLQIEISA-N 309.207 2.918 30 40 DFEB C/C(Cc1ccccc1)=N/NS(=O)(=O)c1ccc(C)cc1 16928542 KVNJXDNMALNXQS-VKAVYKQESA-N 302.399 2.892 30 40 DFEB COc1ccccc1/C=N/n1cnc2c([nH]c3ccccc32)c1=O 501242 PPTFGFLQQHTCMJ-KEBDBYFISA-N 318.336 2.769 30 40 DFEB Cc1oc2ncnc(NCCNc3ncccc3C#N)c2c1C 95434849 MXXAPLMUNDACMX-UHFFFAOYSA-N 308.345 2.630 30 40 DFEB N#C[C@H](NC(=O)c1ccc(Oc2ccccc2)o1)[C@@H]1CCOC1 95407180 JLORTKKCQFSUJN-OCCSQVGLSA-N 312.325 2.730 30 40 DFEB C=CCNC(=O)CSc1nnc(NCc2ccccc2)s1 3420605 IAAVWHOYKMPWHA-UHFFFAOYSA-N 320.443 2.545 30 40 DFEB N#CCSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 4494164 BNCLXPLVMILJDY-ZDUSSCGKSA-N 318.377 2.879 30 40 DFEB C=C(Br)CN1CCC[C@@H]1c1nncn1CC(C)C 71915956 UVARAFAHDLMGNT-GFCCVEGCSA-N 313.243 2.980 30 40 DFEB CC(C)(C)[C@@H](C#N)NC(=O)c1ccn(-c2cccc(F)c2)n1 75094360 AHJYJBWJFQYGAX-CQSZACIVSA-N 300.337 2.679 30 40 DFEB CC(C)(C)[C@H](C#N)NC(=O)c1ccn(-c2cccc(F)c2)n1 75094361 AHJYJBWJFQYGAX-AWEZNQCLSA-N 300.337 2.679 30 40 DFEB N#CC1(NC(=O)CN2CCCSc3ccccc32)CCCC1 7274075 ZCNQDYGJTVOINZ-UHFFFAOYSA-N 315.442 2.941 30 40 DFEB N#C[C@H](c1cc2c(cc1Br)OCO2)N1CCCC1 31750987 PKYVWCIKIMSNRN-LLVKDONJSA-N 309.163 2.838 30 40 DFEB Cc1ccc(C#N)cc1S(=O)(=O)/N=C(\O)c1cccs1 79355783 WGCRECVUWHLKIG-UHFFFAOYSA-N 306.368 2.622 30 40 DFEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(Cl)cc1 229903197 LSGLUWLJSWJOJE-NIENAANYSA-N 314.772 2.871 30 40 DFEB Cc1nc(N)nc(Nc2ccc(C#N)cc2)c1Br 1675990 JBSQQFCPEQORMW-UHFFFAOYSA-N 304.151 2.745 30 40 DFEB O=C(CO/N=C/c1ccccc1OC(F)F)NC1CCCC1 3330809 CHMKAAOZVNYFFW-GIJQJNRQSA-N 312.316 2.697 30 40 DFEB Fc1ccc(F)c(C2=NN/C(=N\C[C@@H]3CCCO3)SC2)c1 6840697 VNGAZOFVHMCQPP-JTQLQIEISA-N 311.357 2.540 30 40 DFEB COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc(C#N)cc1 6905813 XQUPDXYERLSDIR-UHFFFAOYSA-N 324.336 2.787 30 40 DFEB C=CCNC(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1 8746405 WETNETIPFVUVBZ-UHFFFAOYSA-N 301.415 2.703 30 40 DFEB C=CCn1c(C)cc(C2=NN=C(N[C@@H](C)COC)SC2)c1C 9751249 FHRZCOZJDFHXHG-NSHDSACASA-N 320.462 2.722 30 40 DFEB COc1ccccc1-c1c(C)nn2c(=O)c(CCC#N)c(C)[nH]c12 10338588 UWFGIWWTOZQZJH-UHFFFAOYSA-N 322.368 2.771 30 40 DFEB N#C[C@@H](C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccccc1 16523798 YNOXVAVJDRETKC-AWEZNQCLSA-N 323.743 2.806 30 40 DFEB N#Cc1ccc(Nc2cnn(C[C@@H]3CCCO3)c2)c([N+](=O)[O-])c1 43272475 MMAYWUPBIJJOOR-ZDUSSCGKSA-N 313.317 2.586 30 40 DFEB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC#N)cc1 61927234 FMBWXWJAWGGINB-SQNIBIBYSA-N 300.402 2.887 30 40 DFEB C=C(C)CN1CCC(NC(=O)N[C@@H](C)CC[C@H]2CCCO2)CC1 71879851 BALMTMATRDLJJP-DOTOQJQBSA-N 323.481 2.674 30 40 DFEB N#Cc1nccnc1Oc1ccc(Br)cc1[N+](=O)[O-] 88086426 DQRJTIIPTMHJMO-UHFFFAOYSA-N 321.090 2.811 30 40 DFEB C#Cc1cccc(NC(=O)C(=O)N[C@H](c2ccccn2)C(C)C)c1 96413641 KAXWCWYHUPXFKN-KRWDZBQOSA-N 321.380 2.515 30 40 DFEB O=S(=O)(/N=C(\O)c1cncc2ccccc12)c1cccs1 97084180 SVJSKSTVUGSIAO-UHFFFAOYSA-N 318.379 2.990 30 40 DFEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1cccs1 101042367 FGBWBNDZYDGSHA-AGNJHWRGSA-N 312.354 2.723 30 40 DFEB C=CCN(C)C(=O)NCc1ccc(Br)c(F)c1 154290188 AKTWGJQIVXEMIQ-UHFFFAOYSA-N 301.159 2.916 30 40 DFEB Cc1cc(C(F)(F)F)ccc1CNC(=O)CSCC#N 189856006 HOYSGSLSTRPDFI-UHFFFAOYSA-N 302.321 2.887 30 40 DFEB CC1(C)[C@@H]2C[C@@H]3OB([C@@H](N)Cc4ccc(O)cc4)O[C@@]3(C)[C@H]1C2 265540741 QMNDMTMMDXIXRN-XEQYVGRISA-N 315.222 2.530 30 40 DFEB OC(=Nc1nn[nH]n1)c1ccc2c(Br)cccc2c1 330032877 SUPFEOHWDIINDL-UHFFFAOYSA-N 318.134 2.752 30 40 DFEB O=C1N[C@H](c2cccc(F)c2)C(C(=O)c2cccs2)=C1O 1443860 CHMGPXCGWLYTAE-GFCCVEGCSA-N 303.314 2.753 30 40 DFEB CCOCN(C(=O)C[n+]1ccccc1)c1c(C)cccc1CC 4866198 WXVSUVBPNOUCQU-UHFFFAOYSA-N 313.421 2.872 30 40 DFEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H](N2CCCC2)C1 44976554 GWBGLURRPFJJNN-HNNXBMFYSA-N 300.362 2.531 30 40 DFEB C#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)c1 12918099 BFWPCHIZRIALCA-HNNXBMFYSA-N 322.364 2.752 30 40 DFEB CC(C)C[C@@H](C)S(=O)(=O)/N=C(\O)[C@@H]1COc2ccccc21 71905090 DFZPXOVMLCCFDT-DGCLKSJQSA-N 311.403 2.884 30 40 DFEB Cc1noc([C@@H]2CCCN(c3nc4c(cc3C#N)CCCC4)C2)n1 91455057 PVGKHPJDJDHEBB-CQSZACIVSA-N 323.400 2.908 30 40 DFEB Cc1noc(C)c1[C@@H](C)CNc1nccc(C#N)c1[N+](=O)[O-] 95973076 OFTGFBCKALSEFX-QMMMGPOBSA-N 301.306 2.682 30 40 DFEB CCN(CC)C(=O)c1cccc(OC(=O)c2ccc(C#N)[nH]2)c1 89967745 WFFCPNXODLASDA-UHFFFAOYSA-N 311.341 2.588 30 40 DFEB CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 36619626 BUWOIRRLQUFGOR-OAHLLOKOSA-N 303.358 2.780 30 40 DFEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1ccc(F)c(F)c1)CCO2 2055745844 HQTVRJMEDABSFD-BRWVUGGUSA-N 309.356 2.899 30 40 DFEB CC(=O)OC(C)(C)C#CCN1CCCC[C@@H]1c1cccnc1 61997019 GNWAMRKWTSNQHE-QGZVFWFLSA-N 300.402 2.954 30 40 DFEB biogenic CC(C)(CO)C(C)(C)NCC(=O)Nc1ccc(C#N)c(Cl)c1 79111149 LWDSFNHAFSTYGP-UHFFFAOYSA-N 323.824 2.537 30 40 DFEB CN(C)c1ccc([C@H]2NC[C@H](COc3ccccc3C#N)O2)cc1 34862930 XHMBJNIALLSSEK-MJGOQNOKSA-N 323.396 2.690 30 40 DFEB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)OCc1ccccc1C#N 10956179 SRFIKDOKVOTMDB-PXAZEXFGSA-N 309.321 2.830 30 40 DFEB N#Cc1ccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)cc1 58305801 PEXRTXIIBIHJQS-UHFFFAOYSA-N 305.312 2.969 30 40 DFEB CCN1CC[C@H](N(C)C(=O)Nc2ccc(CC#N)cc2)[C@H](C)C1 84780005 LWACFSUHZIFVMQ-PBHICJAKSA-N 314.433 2.947 30 40 DFEB O=S(=O)(N/N=C/c1ccccc1F)c1ccc(Cl)cc1 6335720 WULWIGGQKIMOCQ-CXUHLZMHSA-N 312.753 2.792 30 40 DFEB Cc1csc([C@@H](C#N)C(=O)c2ccc(N3CCCC3)nc2)n1 97164003 VTLMMYAROJNJTH-ZDUSSCGKSA-N 312.398 2.937 30 40 DFEB CCS[C@@H]1CC[C@]1(O)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944331 LYOAUEHDSPEVSP-KGLIPLIRSA-N 307.375 2.525 30 40 DFEB C#Cc1cc(F)c(NC(=O)NCc2cccc(C)n2)c(F)c1 95977131 FSNMIAYBXHRJOO-UHFFFAOYSA-N 301.296 2.971 30 40 DFEB C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccsc1)C2 96039622 ALUWLUWHRONKDQ-RDJZCZTQSA-N 321.442 2.962 30 40 DFEB C=CCOC[C@@H]1CN(Cc2ccc(C)o2)Cc2ccnn2C1 96059223 SKUDMFHCWFFBBZ-OAHLLOKOSA-N 301.390 2.619 30 40 DFEB COc1cccc(-n2nc(C#N)c(N(C)C3CCCCC3)n2)c1 256048722 VSMUOXCCKFKVCR-UHFFFAOYSA-N 311.389 2.916 30 40 DFEB COc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)s1 32550470 BVMZNHDJNMPEOL-UHFFFAOYSA-N 309.368 2.705 30 40 DFEB CN(C/C(O)=N/c1nncs1)Cc1ccc(Cl)s1 48555878 LAFQGOUTBVMIQW-UHFFFAOYSA-N 302.812 2.973 30 40 DFEB CC/N=C(/NCc1noc(C)n1)N[C@@H](C)c1cccc(Cl)c1 88920876 MFKYVNMHAPTHGD-JTQLQIEISA-N 321.812 2.848 30 40 DFEB CN1CCN(/N=C2/CCCc3[nH]c4ccc(F)cc4c32)CC1 103082110 KHCAYBSJQBVOOC-SILNSSARSA-N 300.381 2.595 30 40 DFEB C=C1ON(C)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 1612032 XZVLHDTTZUNIOF-DLBZAZTESA-N 315.394 2.961 30 40 DFEB C/C(=N/N=C(\C)c1ccc(O)cc1O)c1ccc(O)cc1O 100062106 FKKDSIYPIRBAAP-BUOZRGFLSA-N 300.314 2.742 30 40 DFEB C=CCN(CC(=O)NCCOc1cccc(C)c1)C1CCCC1 48326579 CLVXFVHMGWMROA-UHFFFAOYSA-N 316.445 2.921 30 40 DFEB Cc1cc(N2CCN(c3ncccc3C#N)CC2)nc(C(C)C)n1 14081116 JHJLUVUFHRPKQT-UHFFFAOYSA-N 322.416 2.502 30 40 DFEB C=CCc1ccc(OCC(=O)Nc2nnc(C)s2)c(OC)c1 6580920 CXNXZRNHWCNQDN-UHFFFAOYSA-N 319.386 2.601 30 40 DFEB CCOC(=O)c1ccc(N/N=C2/C(=O)Nc3ccccc32)cc1 4728720 KFEKVFBHCAJROG-UHFFFAOYSA-N 309.325 2.632 30 40 DFEB Cc1nc(C)n(C[C@H]2CCCN2Cc2ccc(F)cc2C#N)n1 69564505 SGROOZTXYBXTHI-QGZVFWFLSA-N 313.380 2.570 30 40 DFEB CC(C)N/C(=N\C1CC1)NCc1ccc(N2CCCCC2)nc1 72594458 WYAISASQXFQSAA-UHFFFAOYSA-N 315.465 2.678 30 40 DFEB Cc1ccc(C(=O)Nc2ccccc2SCCC#N)c(=O)[nH]1 95953563 VKZFGBRLEDPFIB-UHFFFAOYSA-N 313.382 2.941 30 40 DFEB CC(C)N(CC#CCNC(=O)c1cccc(N(C)C)c1)C(C)C 75164500 DCQOHMCXTFZRBQ-UHFFFAOYSA-N 315.461 2.605 30 40 DFEB CC(C)(C#N)C(=O)N1CCc2c(ncn2CCc2ccccc2)C1 96493004 GOQZYJAMHFFYRK-UHFFFAOYSA-N 322.412 2.560 30 40 DFEB O=S(=O)(/N=C(\O)c1cncc2ccccc12)C1CCCC1 96501691 YBKZZNGVMYEQRO-UHFFFAOYSA-N 304.371 2.812 30 40 DFEB Cn1ncc2c1CCC/C2=N/Nc1ccc(Cl)c(C(=O)O)c1 43909366 JNTQKYXSQUHLFQ-UYRXBGFRSA-N 318.764 2.924 30 40 DFEB CC(C)OC(=O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 5644119 XZZAWGOSLSZSIP-AWQFTUOYSA-N 324.340 2.986 30 40 DFEB COC(=O)/C(C#N)=N/C=C/C=C1/N(C)c2ccccc2C1(C)C 5390029 HHSCTOKDQDLBBP-DYRBQIKRSA-N 309.369 2.949 30 40 DFEB Cc1ccc(S(=O)(=O)/N=C\c2cccc([N+](=O)[O-])c2)cc1 100812297 YUSWTKHNYNAASI-GDNBJRDFSA-N 304.327 2.711 30 40 DFEB Cc1ccc2c(c1)/C(=N\O)C(=O)N2CCOc1ccccc1C 100756116 RAVUGFZQEWLXDF-HTXNQAPBSA-N 310.353 2.907 30 40 DFEB COC(=O)[C@@H](C#N)C(=O)c1cc(C)n(Cc2ccccc2)c1C 103555874 NQSPPZIOGCVYHR-INIZCTEOSA-N 310.353 2.649 30 40 DFEB