smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc3c(c2)OCCO3)C1 116804120 RDGMMDBDRUUXRD-YVEFUNNKSA-N 300.358 2.660 30 50 DFEA CN1CC[C@@H](C/N=C(/O)N[C@@H]2C=CCCC2)[C@@H]1c1cccnc1 328638420 WIVYIWXHYKOAHD-BBWFWOEESA-N 314.433 2.687 30 50 DFEA C[C@H](/N=C(/O)N1CCO[C@]2(CCCOC2)C1)[C@H]1C[C@H]2CC[C@H]1C2 329419913 FAHGINKXBNGLQV-YXISZKLHSA-N 322.449 2.607 30 50 DFEA C#C[C@@](C)(CC)NS(=O)(=O)c1cc(Cl)c(C)cc1OC 4722304 AZJYGVSKLKRJIA-AWEZNQCLSA-N 315.822 2.737 30 50 DFEA O=C1C[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 4913010 SDYZAZOPBNVABC-SECBINFHSA-N 320.732 2.859 30 50 DFEA Clc1ccc(CN2CCN(/N=C/c3cccnc3)CC2)cc1 19773045 QYXDBTHFPSCNQQ-DEDYPNTBSA-N 314.820 2.887 30 50 DFEA CCN(CC)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169972178 VFWYNMQUGAHDAU-UHFFFAOYSA-N 319.254 2.706 30 50 DFEA N#Cc1ccc(N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)nc1 129294841 RJVSUAFQGGXUCO-WFASDCNBSA-N 301.296 2.544 30 50 DFEA CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1 4502703 XZVLLPABDYMTLO-UHFFFAOYSA-N 322.440 2.862 30 50 DFEA O=C1CC(c2ccccc2)CC(=O)C1=CNCc1cccnc1 100522937 GIOZFWGAHKGSRU-UHFFFAOYSA-N 306.365 2.771 30 50 DFEA COC(=O)[C@H]1C(=O)/C(=C\Nc2ccc(C)cc2)C(=O)CC1(C)C 103694514 YYVKYUJHAMWYSA-VSKPTYQZSA-N 315.369 2.648 30 50 DFEA C=CCn1cc(CNCc2noc(Cc3ccccc3)n2)c(C)n1 55168603 AFFSUSXOXMUJQD-UHFFFAOYSA-N 323.400 2.641 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)c1 348247844 RORSESGVSYWJTQ-MSOLQXFVSA-N 324.355 2.840 30 50 DFEA Cn1cc2c(n1)CCC[C@H]2/N=C(/O)CCc1cncc(F)c1 328695096 SVIZTBCPSZVPAK-CQSZACIVSA-N 302.353 2.921 30 50 DFEA CC(C)Sc1nnc(NC(=O)c2cc(C#N)cn2C)s1 1506425930 SPGVWXNIBCTTGK-UHFFFAOYSA-N 307.404 2.501 30 50 DFEA C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(O)cc1 19791397 AOYYRVUKXIYNEL-MHWRWJLKSA-N 324.789 2.748 30 50 DFEA COc1ccc(O)c(/C=N/N=c2\sc3ccccc3n2C)c1 4819049 IRBUEHWBGZYAEY-IUMGADTDSA-N 313.382 2.889 30 50 DFEA COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1O 2506440 UUBWRRMZNSVXQO-RQZCQDPDSA-N 319.361 2.860 30 50 DFEA N#Cc1cc(CN2CCC(OC[C@H]3CCOC3)CC2)ccc1F 131992647 HMNMGKKYGTUVSZ-HNNXBMFYSA-N 318.392 2.715 30 50 DFEA C=C[C@@H](C)NC(=O)Nc1cnc(OC)c(Br)c1C 932949173 VTSLUUGMZJSWHE-SSDOTTSWSA-N 314.183 2.857 30 50 DFEA C#CCCC1(CCNC(=O)[C@H](N)c2ccc3ccccc3c2)N=N1 2325900750 IDETYMQYHINZTN-QGZVFWFLSA-N 320.396 2.921 30 50 DFEA Cc1cc([N+](=O)[O-])c(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1 4829299 NNYZOKQRCOMCGM-OVCLIPMQSA-N 316.273 2.963 30 50 DFEA COc1ccsc1/C(O)=N/[C@@H]1CCO[C@H](c2cncn2C)C1 328636671 VQLQCGMOACBVTB-MFKMUULPSA-N 321.402 2.715 30 50 DFEA C=C(C)Cn1c(-c2ccccn2)nnc1N(C)Cc1ccon1 291133148 WLXZNQAEHMZUMV-UHFFFAOYSA-N 310.361 2.541 30 50 DFEA Clc1ccc(N2CCN(N=Cc3ccncc3)CC2)cc1 238881473 AAJNCMAXGCXPSF-UHFFFAOYSA-N 300.793 2.891 30 50 DFEA C#CCCC1(CCC(=O)NCC2(c3ccccn3)CCC2)N=N1 952880523 GMJZEGZDFGSGMT-UHFFFAOYSA-N 310.401 2.975 30 50 DFEA N#Cc1ccccc1OCCN1CCC[C@@H]1[C@H]1CCCC[C@@H]1O 281574256 ZGEMUOAQINGELQ-KURKYZTESA-N 314.429 2.953 30 50 DFEA Oc1ccccc1/C=N/n1c(S)nnc1-c1ccc(F)cc1 5998091 SNLIBXRFNMRGRX-RQZCQDPDSA-N 314.345 2.961 30 50 DFEA O=[N+]([O-])c1ccccc1/C=N\N1CCN(c2ccccc2)CC1 13113671 RYVNKLPZPBQMJK-JXAWBTAJSA-N 310.357 2.751 30 50 DFEA C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](CC(C)=O)C2=CO1 2332925063 OLEWSYVYSSJEFM-KJJZUGDZSA-N 308.761 2.782 30 50 DFEA C#CCOc1ccc(NC(=O)N2CCC[C@H](c3ccn[nH]3)C2)cc1 114907112 LODCJXBHFNHBJW-AWEZNQCLSA-N 324.384 2.833 30 50 DFEA COC[C@@]12COC[C@@H]1CN(c1nc3ccccc3c(C)c1C#N)C2 2356142425 RPCWYBIQXRUEFI-LIRRHRJNSA-N 323.396 2.514 30 50 DFEA Cc1cc(N2C[C@@H](c3ccccc3)[C@@](F)(CO)C2)c(C#N)cn1 425267685 MBZYLPPLNIPASF-WMZOPIPTSA-N 311.360 2.566 30 50 DFEA C=CCn1c(=O)c(C(=O)Nc2cccnc2)c(O)c2ccccc21 100602422 STIOQQLLDQRYOQ-UHFFFAOYSA-N 321.336 2.540 30 50 DFEA biogenic C=C(C)[C@@H]1OCC[C@@H]1C/N=C(/O)N(C)CC1(O)CCCCCC1 328588845 XCZLFYVKPVRYLN-CVEARBPZSA-N 324.465 2.899 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3ccc(Cl)cn3)C2)n1 328613746 UAAILCWUYYUNNG-GFCCVEGCSA-N 305.769 2.991 30 50 DFEA CN1CC[C@@H](CNCc2cc(C#N)cs2)[C@@H]1c1cccnc1 328638146 OYSKGWGUIFPTOA-RDJZCZTQSA-N 312.442 2.797 30 50 DFEA Cc1cc(N/C(O)=N/C[C@@H]2CCCc3sc(C)nc32)no1 328633029 SHELXLZQKXHXES-JTQLQIEISA-N 306.391 3.194 30 50 DFEA O/C(=N/CCn1ncnn1)C1(c2cccs2)CCCCC1 329928542 MNNNDNKSNADGHE-UHFFFAOYSA-N 305.407 2.593 30 50 DFEA C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 2018883 NTHOJXSFNBUDMY-MUGJNUQGSA-N 311.425 2.921 30 50 DFEA biogenic CC1(C)OB(c2cc(F)ccc2OC[C@@H]2CCCO2)OC1(C)C 382623757 IIXPRQJPLAQXTI-ZDUSSCGKSA-N 322.185 2.683 30 50 DFEA CC(C)(C)OC(=O)CCCn1cc(C#N)c(=O)c2ccccc21 186587221 VODQEHSUBKQCOR-UHFFFAOYSA-N 312.369 2.995 30 50 DFEA C[C@H]1[C@H](C)C[C@@H](C)CN1S(=O)(=O)Cc1ccc(F)cc1C#N 408460976 SKNLNIQKTIFTES-UPJWGTAASA-N 324.421 2.894 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccccc1[N+](=O)[O-] 4011396 WIVHWMWFMCNJDC-NSHDSACASA-N 314.341 2.842 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2COc3ccccc3C2)N=N1 2325891979 SMFNWMWMYNFEOK-CQSZACIVSA-N 311.385 2.710 30 50 DFEA C[C@@H](CO)CSc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 170604216 OGQHQPUECHOART-VIFPVBQESA-N 303.343 2.735 30 50 DFEA N#CC1(C#N)[C@@H]2CCCC[C@@]23OC(=N)[C@@]1(C#N)[C@H](c1ccco1)O3 239231241 VEZFHWQYKDHODL-WRFANHODSA-N 322.324 2.788 30 50 DFEA O=C1O[C@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F 95671256 CWRPQPNYDDMAMA-PWNYCUMCSA-N 310.043 2.609 30 50 DFEA C[C@H](C#N)CNC(=O)Nc1ccccc1[S@@](=O)C(F)(F)F 1615055742 PRIDVFCDDAJAOX-IJSAXESFSA-N 319.308 2.595 30 50 DFEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\N(C)C)C1=O 5029832 JLRPULRZTPZQRV-BENRWUELSA-N 318.398 2.592 30 50 DFEA CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O 642814879 KRXWJZIHQRIGSJ-UHFFFAOYSA-N 324.388 2.636 30 50 DFEA COc1ccc(C#N)cc1CN1CC[C@@H](c2nc(C3CC3)no2)C1 346210016 OSOOGLWXNZNRCI-CQSZACIVSA-N 324.384 2.817 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccnc2-c2cnn(C)c2)N=N1 2325892389 LMKARTFFBHZYLK-UHFFFAOYSA-N 322.372 2.776 30 50 DFEA N#Cc1cccnc1N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1 340083321 SJNCUZRRRXVKGB-WFASDCNBSA-N 301.296 2.544 30 50 DFEA C=CCn1c([C@H](C)NC(=O)c2cccc(C)c2)n[nH]c1=S 5981567 ISLBNGFKHRYNNU-NSHDSACASA-N 302.403 2.926 30 50 DFEA CN1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 200712382 UMZNHRTZPNOQHN-UHFFFAOYSA-N 301.239 2.795 30 50 DFEA COc1cccc([C@@H]2Nc3ccccc3C(=O)N2O)c1OC 374960 YZDAKMQHKXMXHI-OAHLLOKOSA-N 300.314 2.660 30 50 DFEA Cc1cnc(N2CCC(C#N)(c3ccccc3)CC2)nc1N(C)C 65396142 KGEMJFSZVOPWRH-UHFFFAOYSA-N 321.428 2.913 30 50 DFEA N#Cc1c(N)nc2c(c1-c1ccc(Cl)s1)C[C@H](N)CC2 71760299 YNVKJHRQXKCVNQ-SSDOTTSWSA-N 304.806 2.733 30 50 DFEA N#Cc1ccccc1C(=O)N1CCC(CCn2cccn2)CC1 218370287 SXKZDHFMUSTXSG-UHFFFAOYSA-N 308.385 2.697 30 50 DFEA N#Cc1cc2n(n1)CCCN(Cc1ccc3ccccc3n1)C2 670458224 GAKVEPJYZYSCNY-UHFFFAOYSA-N 303.369 2.709 30 50 DFEA C=CC[C@@H](C(=O)N[C@H](C)c1nn(C)cc1OC)c1ccccc1 952995270 GVSQARCODUKGKN-UKRRQHHQSA-N 313.401 2.966 30 50 DFEA C[C@@](C#N)(NC(=O)CN1CCC[C@H]1c1cccs1)C1CC1 252452940 PMQYIXWQZNNZNK-BBRMVZONSA-N 303.431 2.693 30 50 DFEA C[C@H](N[C@H]1CCO[C@H]1C1CC1)C(O)=Nc1ccc(Cl)cn1 330272336 XMJCNVRTKQTEAG-WFBYXXMGSA-N 309.797 2.869 30 50 DFEA C[C@@H]1C[C@H](C(=O)NC[C@H]2CCCN(CC#N)C2)CC(C)(C)C1 356590324 ICIAETQYQUJEQD-OAGGEKHMSA-N 305.466 2.801 30 50 DFEA CCn1cc(CCN2CCC(Oc3cccc(C#N)c3)CC2)cn1 284849490 CODWCZORKPHYNH-UHFFFAOYSA-N 324.428 2.861 30 50 DFEA CC1(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)[C@H]1C#N 277975033 QFMNPFAOZWDYCQ-ZDUSSCGKSA-N 305.309 2.888 30 50 DFEA C[C@@H]1Cc2c[nH]nc2[C@H](C(=O)NC(C)(C)c2cccc(C#N)c2)C1 598940691 JBJVCXJBPNYGSS-MLGOLLRUSA-N 322.412 2.999 30 50 DFEA O=C(O)[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 3125078 AVJQKGCBGLHFRI-FSEGOYHTSA-N 300.270 2.545 30 50 DFEA N#Cc1ccc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1 391430 GEKRCFOKXCBXAJ-UHFFFAOYSA-N 323.739 2.804 30 50 DFEA O/C(=N/[C@@H]1CCCN(c2cccnn2)C1)[C@H]1CC12CCCC2 329962545 PJMUMZKNOMUBRV-ZIAGYGMSSA-N 300.406 2.982 30 50 DFEA CCCCCCCC(=O)N1CCC[C@H](CN2CC[C@@H](O)C2)C1 408517226 CVVRNWLVUZJCDW-IAGOWNOFSA-N 310.482 2.652 30 50 DFEA C[C@@H](Oc1ccc(C#N)c(Cl)c1)C(=O)NCC(F)(F)F 190275515 BTNVLDNRZMGHBL-SSDOTTSWSA-N 306.671 2.657 30 50 DFEA C#Cc1ccc(CNCc2cc(OC)ccc2OCOC)cc1 585116903 MBOUTBBNYPQDBD-UHFFFAOYSA-N 311.381 2.949 30 50 DFEA CC[C@@H](CC#N)NC(=O)c1c(C)nsc1Br 1775998421 DCBJIWGYCCGQJN-ZETCQYMHSA-N 302.197 2.636 30 50 DFEA COC(=O)c1ccc(-c2cn(-c3cccc(C#N)c3)nn2)cc1 2325820843 PGBODDZPHZHRBA-UHFFFAOYSA-N 304.309 2.593 30 50 DFEA C#CCCC1(CCC(=O)N(C)[C@H]2CCCc3c2cnn3C)N=N1 2325885339 BQYJZIBNVCEKAB-AWEZNQCLSA-N 313.405 2.612 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@H]3CCCN3C[C@H]2C(C)C)N=N1 2325892766 BCORXVMSVKFHPM-HOTGVXAUSA-N 316.449 2.673 30 50 DFEA C[C@@]1(c2ccc(F)cc2)CCN(C(=O)C2(C#N)CCOCC2)C1 376012840 FIXPFDABPNJZIS-QGZVFWFLSA-N 316.376 2.636 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(F)c(C#N)c1 284733015 IKXUSCBKZWZOKK-KBAYOESNSA-N 318.392 2.713 30 50 DFEA C=CCn1c(SCC(=O)OC)nnc1-c1cccc(C)c1 17030964 SQCGGXCRNWIOQY-UHFFFAOYSA-N 303.387 2.705 30 50 DFEA N=C1N/C(=N\c2cccc(Cl)c2)N[C@@H](Cc2ccccc2)N1 96027056 AISLENPMCTYKBX-AWEZNQCLSA-N 313.792 2.613 30 50 DFEA CCC#CCN1CCC[C@@H](CNC(=O)c2cc(C)nc(C)c2)C1 822523010 CJHWBXSQCHEVCR-KRWDZBQOSA-N 313.445 2.554 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)Oc2ccccc2)cc1OC 4184141 IWLNRLFOKJOQST-UHFFFAOYSA-N 316.313 2.540 30 50 DFEA N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)cc1 247640459 GTYUXJIUEOTMEX-HKUYNNGSSA-N 323.440 2.895 30 50 DFEA C#CCCC1(CCNC(=O)c2cc(C3CCCC3)nn2C)N=N1 2325891372 BQKIAHWZYIMADF-UHFFFAOYSA-N 313.405 2.773 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1 182794 ATVXNHHRWCBABS-MRXNPFEDSA-N 309.321 2.881 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1Cl 4066313 KYAGNQJCSBWJLO-ZDUSSCGKSA-N 306.749 2.697 30 50 DFEA Cn1ccnc1C[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 151524066 IIUIAKINIQSGJY-OAHLLOKOSA-N 323.400 2.778 30 50 DFEA C[C@H]1CCCc2c1nc(N)c(C#N)c2-c1ccc(C(N)=O)cc1 71707981 VJWRHWVQXGQRCT-JTQLQIEISA-N 306.369 2.741 30 50 DFEA CN(Cc1c[nH]nc1-c1ccccc1)C(=O)c1ccc(C#N)nc1 244594316 DKVSSXDGUOOVDH-UHFFFAOYSA-N 317.352 2.616 30 50 DFEA CCc1ccc(C(=O)N2CC[C@H](n3ccc(N=C(C)O)n3)C2)o1 328616038 ZRHIKXFDDLIDBD-LBPRGKRZSA-N 316.361 2.734 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](C)N2CCC(C)CC2)N=N1 952881278 LFLBDAGAOOSGMU-OAHLLOKOSA-N 304.438 2.579 30 50 DFEA N#CC1CN(C(=O)N[C@H](CC(=O)O)c2cccc3ccccc23)C1 2325794440 BVAYDEYGWBNNON-MRXNPFEDSA-N 323.352 2.521 30 50 DFEA CCCC[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 3122310 PYGZUWOWWNUNJU-LLVKDONJSA-N 321.760 2.749 30 50 DFEA C#CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 6743873 OEIIDWQTLNIZQV-UHFFFAOYSA-N 309.321 2.722 30 50 DFEA CN(C)/C=N/C(=S)Nc1ccc(Br)cc1F 18156104 UXEJJPIVAWIWLF-AWNIVKPZSA-N 304.188 2.875 30 50 DFEA N#Cc1ccccc1CN1CCCC[C@H]1CCN1CCCC1=O 72161588 DMVROCIHYKNIHN-SFHVURJKSA-N 311.429 2.925 30 50 DFEA N#Cc1ccnc(NS(=O)(=O)C2=Cc3ccccc3CC2)c1 170608338 KYKNTJFBFATGOP-UHFFFAOYSA-N 311.366 2.682 30 50 DFEA Cn1cc(C#N)c(NC(=O)Cc2cccc(Cl)c2Cl)n1 193167934 FDESYKKWSCAGMD-UHFFFAOYSA-N 309.156 2.780 30 50 DFEA C=CCn1c(S)nnc1-c1ccc(=O)n(Cc2ccccc2)c1 15923979 AMOLORWZKJFUBQ-UHFFFAOYSA-N 324.409 2.630 30 50 DFEA CC(=O)c1ccc(/N=C(\S)N(C)C2CCN(C)CC2)cc1 8682914 PHHXVLNOLJXXIF-UHFFFAOYSA-N 305.447 2.833 30 50 DFEA C=CCn1cc(CN[C@H](C)c2cn3ccsc3n2)c(C)n1 55326431 GWPUOVDAZIAYOF-GFCCVEGCSA-N 301.419 2.938 30 50 DFEA Cn1cncc1[C@@H]1C[C@H](/N=C(/O)c2cc3ccccn3c2)CCO1 328627373 MSXLJXRJEMKPCY-PBHICJAKSA-N 324.384 2.898 30 50 DFEA CCc1cc(-c2cc(-c3ccc(OC)nc3)nc(N)c2C#N)on1 71767527 FUODENAWNZROAJ-UHFFFAOYSA-N 321.340 2.823 30 50 DFEA COCCNc1cc(-c2ccnc(OC)c2C#N)c2cc[nH]c2n1 72447986 KKBKCSMASWGQJW-UHFFFAOYSA-N 323.356 2.563 30 50 DFEA CC(C)(C)OC(=O)N1C[C@H](c2cccc(C#N)c2)[C@@H](C(=O)O)C1 67173494 ZHFKFVXDOBTIEP-KGLIPLIRSA-N 316.357 2.593 30 50 DFEA in-vitro N#Cc1ccnc(N2CCC(NCCOc3ccccc3)CC2)c1 95515196 VPBNZJZODNRACQ-UHFFFAOYSA-N 322.412 2.591 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc(C(=O)NC3CC3)c2)N=N1 952881683 PKFGGPDTBDQGQZ-UHFFFAOYSA-N 324.384 2.873 30 50 DFEA C/N=C(/NC)NCc1ccc(-c2ccc3c(c2)C[C@@H](C)O3)cc1 305437079 JFXWZHTUVRNKHC-CYBMUJFWSA-N 309.413 2.972 30 50 DFEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCOCC1 1775975883 LWCVKJCWOVPASA-UONOGXRCSA-N 313.332 2.793 30 50 DFEA Cn1cc([C@H]2OCC[C@@H]2CNc2ncc(C#N)cc2Cl)cn1 1857530075 YJHJQXPIKPNFLB-RISCZKNCSA-N 317.780 2.530 30 50 DFEA Cc1cc(C)c(C#N)c(N(C)C[C@@H]2COc3ccccc3O2)n1 302224690 YKMRMEJRWTXAJI-CQSZACIVSA-N 309.369 2.846 30 50 DFEA CC(=O)C1=C(NCc2nc3ccccc3[nH]2)CC(C)(C)CC1=O 1425489 GIICUIROCRKTQC-UHFFFAOYSA-N 311.385 2.885 30 50 DFEA CC(C)c1ccc(C#N)c(NCCC2(CS(C)(=O)=O)CC2)n1 2325784201 HPIBFLYDHYWDBP-UHFFFAOYSA-N 321.446 2.703 30 50 DFEA COc1ccc(Cl)cc1CC(=O)N(C)c1cncc(C#N)c1 2325850172 OCVSTDPYYPMDCX-UHFFFAOYSA-N 315.760 2.821 30 50 DFEA N#Cc1ccccc1CN1CCCO[C@H](CN2CCCCC2)C1 215186736 CHCXUNRXIYPKLL-LJQANCHMSA-N 313.445 2.635 30 50 DFEA COc1cc2c(cc1CN1CCC[C@@H](C#N)C1)OCCCO2 216293341 VFCSCRSVUFPSGC-ZDUSSCGKSA-N 302.374 2.592 30 50 DFEA C#CCN1C(=O)S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O 12342663 ZRUUGHFTUNDCJY-YRNVUSSQSA-N 322.729 2.918 30 50 DFEA O=[N+]([O-])c1cccc(/C=N/Nc2ncc(Br)cn2)c1 4595564 HFMYHLTVTKOSOW-PJQLUOCWSA-N 322.122 2.593 30 50 DFEA CC#CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1 870807483 CXWWKUHSFUCNQK-ZDUSSCGKSA-N 308.422 2.552 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@H]3C2(F)F)N=N1 2325891654 UCJVQESOFSQPMV-NJMOYASZSA-N 307.344 2.606 30 50 DFEA NC(=O)c1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 1880385 XBDYDKQQRNMBPU-UHFFFAOYSA-O 317.368 2.623 30 50 DFEA CS/C(Cl)=N/S(=O)(=O)OCC(Cl)(Cl)Cl 101445602 NGCLYHLLOXVGSU-YCRREMRBSA-N 321.034 2.576 30 50 DFEA C/C(NCCc1ccccc1)=C1\C(=O)O[C@@H](c2ccccc2)C1=O 100319898 IPOCIGXYIPSDIV-FLXZHSAZSA-N 321.376 2.960 30 50 DFEA C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc3c(c2)OCCO3)C1 116804122 RDGMMDBDRUUXRD-PXAZEXFGSA-N 300.358 2.660 30 50 DFEA C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc(C)[nH]c1=O 55369611 FECJTUJNWVUULF-UHFFFAOYSA-N 312.369 2.520 30 50 DFEA CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2nccc(C)c2C#N)C1 888102848 QPANTZBRDFYNCI-HIFRSBDPSA-N 311.389 2.568 30 50 DFEA C#CCCC1(CCNC(=O)CCc2ccc3ocnc3c2)N=N1 2325891394 DEJBPHHBPWQTGR-UHFFFAOYSA-N 310.357 2.842 30 50 DFEA C[C@H](NC(=O)CC#N)[C@@H](c1ccccc1Cl)n1cccn1 585087591 QHQMNOCUZHPCIP-NHYWBVRUSA-N 302.765 2.544 30 50 DFEA C#CCCC1(CCC(=O)NCc2cc(O)nc3ccccc23)N=N1 952883454 ZXYZNRNEUKPDBU-UHFFFAOYSA-N 322.368 2.912 30 50 DFEA COCc1cc(C)n(Cc2ccc(Cl)cc2)c(=O)c1C#N 9295629 CYIFZUIWOHPNQR-UHFFFAOYSA-N 302.761 2.877 30 50 DFEA Cc1c(CN2CCC[C@H](OCc3cccnc3)C2)cc(C#N)n1C 72140345 GEJONNVIEKZPDM-IBGZPJMESA-N 324.428 2.781 30 50 DFEA C#CCCC1(CCC(=O)N2CCC([C@@H]3CCCO3)CC2)N=N1 952880311 FKSJOJQQQOYXMH-HNNXBMFYSA-N 303.406 2.760 30 50 DFEA CC(C)(C)c1ccc([C@@H](O)CNc2cc[nH]c(=N)c2C#N)cc1 1875287196 XZJKGPWIWVETMP-INIZCTEOSA-N 310.401 2.809 30 50 DFEA Cc1cc([C@H](C)OC(=O)Cc2ccc(OCC#N)cc2)no1 225855924 HHWFBXGJXXWUMI-LBPRGKRZSA-N 300.314 2.732 30 50 DFEA Cc1cccc(CN(C)C[C@@H](O)CC2(C#N)CCOCC2)c1C 599428398 IVMIRMWRIDPCOS-SFHVURJKSA-N 316.445 2.807 30 50 DFEA Cc1cc(C)c(C#N)c(N[C@@H]2COC[C@H]2Cc2ccncc2)n1 1704342362 NWIMSXIMODSQIP-NVXWUHKLSA-N 308.385 2.635 30 50 DFEA O=[N+]([O-])c1ccc(/C=N/Nc2ncc(Br)cn2)cc1 4595563 GXYQIGCZLBIFKJ-PJQLUOCWSA-N 322.122 2.593 30 50 DFEA Cc1cc(NC2CCN(Cc3cccc(C#N)c3)CC2)ncn1 593516049 WTSFULOTDYSJCW-UHFFFAOYSA-N 307.401 2.733 30 50 DFEA Cc1cc(C#N)cc(C)c1CC(=O)N[C@H]1CCCc2c1cnn2C 906065436 DWWCPOSEFDOQGK-KRWDZBQOSA-N 322.412 2.645 30 50 DFEA CC(=O)C[C@@H]1COCCN1Cc1ccccc1C(C)(C)C#N 170607241 ONJBWBXTNVLARL-MRXNPFEDSA-N 300.402 2.668 30 50 DFEA N#Cc1ccnc(N2CC[C@@](F)(c3cc(F)cc(F)c3)C2)n1 450512220 CXXIBLSXTILMMK-HNNXBMFYSA-N 304.275 2.702 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)c2sc(C)nc2CC)C1 91933326 IUJBCOYPKFYQOZ-MRXNPFEDSA-N 308.447 2.805 30 50 DFEA N#Cc1cccnc1N1C[C@H](c2n[nH]c(C3CC3)n2)[C@@H](C2CC2)C1 685941042 OVGHDMLXPSSFCF-CABCVRRESA-N 320.400 2.579 30 50 DFEA C=C(C)CNC(=O)c1cc(COc2ccc(F)cc2F)on1 12459489 KLVNJGRMXBCFRE-UHFFFAOYSA-N 308.284 2.838 30 50 DFEA COCCOc1cccc(-c2cc(C#N)ccc2OCOC)n1 904881239 JJZJLTBXJHHKLM-UHFFFAOYSA-N 314.341 2.628 30 50 DFEA N#C[C@@H]1CCC[C@@H](N[C@@H]2CCN(c3ccccc3F)C2=O)C1 248766320 GYHSQWCEFMBDJU-UMVBOHGHSA-N 301.365 2.603 30 50 DFEA C/C(O)=N/CCNC(=O)c1ccc(-c2nc(C)cs2)cc1 328590958 LVIZCOQGOTZKKM-UHFFFAOYSA-N 303.387 2.825 30 50 DFEA C=CC[C@@H](CC)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(OC)nc1 252507446 WMCJSLCHDXHPBN-IJEWVQPXSA-N 319.405 2.574 30 50 DFEA Cn1cc(CN[C@H]2CCCN(c3ccccc3C#N)C2)cc1C#N 364571777 AQHBSEBNTHWNJY-KRWDZBQOSA-N 319.412 2.527 30 50 DFEA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]21 239165336 NZIYZMMELVLAPN-SRABZTEZSA-N 304.349 2.816 30 50 DFEA Cc1cccc(NCCN=C2NC[C@H]([C@@H](C)c3ccccc3)N2)n1 1875344502 FYVWDPGIPHMDGA-DOTOQJQBSA-N 323.444 2.523 30 50 DFEA C/N=C1\S/C(=C\c2ccc(N3CCCC3)c(F)c2)C(=O)N1C 12513857 ZFHMIFJLPCVPHQ-FEGCFHEDSA-N 319.405 2.958 30 50 DFEA N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1 4171374 CFVNVLRHAKDKAW-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA N#Cc1ccc(N2CC[C@](O)(Cc3cccc(Cl)c3)C2)cn1 253420565 KBMALLDOUCXGOV-KRWDZBQOSA-N 313.788 2.791 30 50 DFEA CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)/C(O)=N/C1CC=CC1 328616094 BJCNUJXPXIWEAI-RDJZCZTQSA-N 314.433 2.639 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cscn1 328612600 PJUMKRURBWYLLO-JSGCOSHPSA-N 320.418 2.728 30 50 DFEA Cn1cnnc1[C@@H]1CCCN1C(O)=Nc1scnc1C1CC1 328991636 ILSSAJINTMKPKM-JTQLQIEISA-N 318.406 2.532 30 50 DFEA Cc1ccc2cc(CN3CCN(C4CC4)[C@H](C#N)C3)ccc2n1 370475381 HOHNOKXDJLKRHV-GOSISDBHSA-N 306.413 2.715 30 50 DFEA N#Cc1cccnc1N1CC[C@@H](Cc2cccc(C(=O)O)c2)C1 72157960 RWRXNQOJUYRVCV-AWEZNQCLSA-N 307.353 2.720 30 50 DFEA C=CC[C@H](C(=O)N(C)[C@H]1CC[S@@](=N)(=O)C1)c1ccccc1 1615606121 RYEKRYKYZWLUKG-VFCRVFHLSA-N 306.431 2.624 30 50 DFEA CC#CC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1 12303548 MGIHYUKPYFYCCV-UHFFFAOYSA-N 302.280 2.528 30 50 DFEA Cc1cc(/C=N/NC(N)=S)c(C)n1-c1cccc(Cl)c1 13543707 BWYLTOJLBXOAJV-CAOOACKPSA-N 306.822 2.915 30 50 DFEA CCC[C@@H](C#N)N(C)S(=O)(=O)c1cccc2c1OC(C)(C)C2 225394990 ZJVMXFRSPHLMJQ-ZDUSSCGKSA-N 322.430 2.713 30 50 DFEA COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccccc2C)C(=O)CC1(C)C 100318975 UUUORTXBIWGDLY-PABFRNLHSA-N 315.369 2.648 30 50 DFEA N#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)cc1 282465663 ICYKWHQTWMBLLV-ZWKOTPCHSA-N 324.355 2.574 30 50 DFEA CC(=O)N1CC[C@@H](Nc2ccc(C#N)nc2)c2ccc(F)cc2C1 185253381 CEOAWUGKYXOFBO-GOSISDBHSA-N 324.359 2.998 30 50 DFEA COc1cccc(/C=N/NC(=S)Nc2ccc(F)cc2)c1O 2506353 PVOYLHXQQWWACE-RQZCQDPDSA-N 319.361 2.860 30 50 DFEA CCC[C@H]1CN(c2nccc(Oc3cccc(C#N)c3)n2)CCN1 895058770 OFKPNIIZKKOAFQ-HNNXBMFYSA-N 323.400 2.719 30 50 DFEA Cc1cc2cc(NC(=O)C(=O)Nc3ccc(C#N)cc3)ccc2[nH]1 121705013 FGNCWUAVVYLGGH-UHFFFAOYSA-N 318.336 2.925 30 50 DFEA C/C(NCCc1ccccc1)=C1\C(=O)O[C@H](c2ccccc2)C1=O 100319902 IPOCIGXYIPSDIV-DQSGYLJSSA-N 321.376 2.960 30 50 DFEA N#Cc1ccc(N2C[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@@H]4O)cc1C(F)(F)F 249457428 GJALEYDHDMUBEF-KJMJJSJTSA-N 308.303 2.783 30 50 DFEA CC(C)[C@](C)(C#N)NC(=O)CN[C@H]1CCC[C@H]1c1ccccc1 253369625 FURCEIDBIVWQCG-LNLFQRSKSA-N 313.445 2.967 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@]3(CCCOC3)C2)N=N1 952881653 PHVXNALOROPNJM-INIZCTEOSA-N 303.406 2.761 30 50 DFEA N#C[C@@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)n1cccn1)CC2 1875308345 BJULIPAWFBPUKR-DLBZAZTESA-N 320.396 2.625 30 50 DFEA CO[C@H]1CCN(c2nc(Br)ccc2C#N)CC1(C)C 1354214260 WCYGKBJVGXUEHQ-NSHDSACASA-N 324.222 2.967 30 50 DFEA N#Cc1cccn(Cc2ccccc2OCC(F)(F)F)c1=O 170000185 DJGIHNDZJAFIBS-UHFFFAOYSA-N 308.259 2.709 30 50 DFEA C[C@@H](C#N)NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 188941239 IZFZIPJDBDNNBI-QMMMGPOBSA-N 300.255 2.904 30 50 DFEA C=C(C)C[C@H](C)C(=O)N[C@@H]1CCO[C@H]1c1c(C)nn(C)c1C 585128712 LOHQOEYOAPUXFM-SGIREYDYSA-N 305.422 2.585 30 50 DFEA C=CC[C@H](C(=O)N(C)[C@H]1CC[S@](=N)(=O)C1)c1ccccc1 1615606119 RYEKRYKYZWLUKG-GXZWQRSESA-N 306.431 2.624 30 50 DFEA N#Cc1cc(N2CCC[C@@H]2C(=O)NC2CC2)ccc1C(F)(F)F 134898330 SUKKBWSGQCPRON-CQSZACIVSA-N 323.318 2.824 30 50 DFEA COC(=O)[C@@](C)(NCc1ccc(C#N)cc1)c1ccc(OC)cc1 584908308 UVSYXUMYKANAFW-IBGZPJMESA-N 324.380 2.745 30 50 DFEA N#CC[C@]1(O)CCN(C(=O)c2ccccc2Oc2ccccc2)C1 592841518 ZJLYGABSJZRFHJ-IBGZPJMESA-N 322.364 2.970 30 50 DFEA Cc1cc(C#N)nc(N2CC[C@@H](COCc3ccccc3)C2)n1 253425718 DSCOSYRQDIFVMB-MRXNPFEDSA-N 308.385 2.700 30 50 DFEA C#CCCC1(CCNC(=O)[C@H](O)c2ccc(C3CC3)cc2)N=N1 2325891391 CTOCIDZRTOUISQ-MRXNPFEDSA-N 311.385 2.679 30 50 DFEA C#CCCC1(CCNC(=O)c2cncc(-n3cccc3)c2)N=N1 2325891524 MPCDUJMLUJOQHA-UHFFFAOYSA-N 307.357 2.568 30 50 DFEA COc1ccc([C@H]2CC(=O)C=C(NC[C@@H]3CCCO3)C2)cc1 169921 YHVQUDWSKWALJV-KDOFPFPSSA-N 301.386 2.794 30 50 DFEA C=CCOc1ccc(C(=O)N(CC)CCOC)cc1OCC 55165797 JJXLABRTNUOLPI-UHFFFAOYSA-N 307.390 2.759 30 50 DFEA Cc1nc[nH]c1CSCCn1cc(-c2ccc(C#N)cc2)nn1 91678512 XUHGYHBHYNQQDD-UHFFFAOYSA-N 324.413 2.782 30 50 DFEA C#CCCC1(CCC(=O)N2CCN(c3cccc(C)c3)CC2)N=N1 952882308 UIDUQRWHJFGTKW-UHFFFAOYSA-N 324.428 2.999 30 50 DFEA C[C@@H](C(=O)[C@@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1 170652278 BLNXXEAAIRNYDH-TZMCWYRMSA-N 310.353 2.868 30 50 DFEA Cc1nc(-c2c(C#N)c(N)nc3c2COc2ccccc2-3)c[nH]1 67834222 BNUQJOPRTZNYMZ-UHFFFAOYSA-N 303.325 2.793 30 50 DFEA CC(C)[C@H](/N=C(/O)[C@H]1CCCC(O)=N1)c1nnc2ccccn12 328835362 XAKOVRFDLAKWKE-RISCZKNCSA-N 315.377 2.892 30 50 DFEA COc1ccc([C@H](NC(=O)CC#N)c2ccc3c(c2)CCO3)cc1 253430409 KYKSSXXEAQNNPE-IBGZPJMESA-N 322.364 2.749 30 50 DFEA N#Cc1c(F)cccc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1 1775958375 UXDVVIKOBNLFFA-JKSUJKDBSA-N 318.348 2.546 30 50 DFEA CC1(C)OB(c2ccc(OC3CCOCC3)cc2)OC1(C)C 207922412 KPGLPFIHBPFDFJ-UHFFFAOYSA-N 304.195 2.544 30 50 DFEA CC1(C)OB(c2cc(C3CC3)nn2[C@H]2CCCCO2)OC1(C)C 169990451 RGWSNXLQKXBYDF-OAHLLOKOSA-N 318.226 2.759 30 50 DFEA in-vitro C[C@H](OC[C@H]1CCCO1)C(=O)N(CCC#N)c1ccc(F)cc1 584906823 JWEFBKGFWONOMM-XJKSGUPXSA-N 320.364 2.656 30 50 DFEA C[C@H]1CCC[C@H](C)C1NS(=O)(=O)c1ccc(F)c(C#N)c1 253427074 VLRFTCPGBRYEEJ-QWRGUYRKSA-N 310.394 2.800 30 50 DFEA C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2[nH]nc(C)c21 35170845 XENXGNRLJATJOD-LBPRGKRZSA-N 313.357 2.766 30 50 DFEA CN(Cc1cc(C#N)n(C)c1)Cc1nc(-c2ccccc2)no1 72157183 UMGOIQXUXRQCGT-UHFFFAOYSA-N 307.357 2.579 30 50 DFEA N#Cc1c(-n2cc([N+](=O)[O-])cn2)nc2c(c1C#N)CCCCCC2 280022424 JZAROYMIAAUTHW-UHFFFAOYSA-N 322.328 2.578 30 50 DFEA CCCCCCCCCCNC(=O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225748894 GEFQZXHANGGTQE-FPCVCCKLSA-N 323.433 2.898 30 50 DFEA C=Cc1ccc(S(=O)(=O)N(CCC#N)CC(F)(F)F)cc1 585136537 KAYQBQZXXVWNHI-UHFFFAOYSA-N 318.320 2.796 30 50 DFEA CC1(C)OB(c2cnc(Cl)n2[C@H]2CCCCO2)OC1(C)C 169810429 PWGDGTMRINKIRS-LLVKDONJSA-N 312.606 2.535 30 50 DFEA in-vitro N#CC1(NC(=O)c2ccc3c(c2)OCCCO3)CCCCC1 194412177 GJSWFRHMSYKUFD-UHFFFAOYSA-N 300.358 2.804 30 50 DFEA C=CCNC(=O)N1CCc2[nH]nc(-c3ccc(Cl)cc3)c2C1 12433740 VSGFDMIMJAYRAZ-UHFFFAOYSA-N 316.792 2.984 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(OC(C)=O)cc2)SC1=S 1176128 SRQOQCOZDMZTJJ-UKTHLTGXSA-N 319.407 2.999 30 50 DFEA Cc1n[nH]c(C)c1CC(=O)NC1(c2ccc(C#N)cc2)CCC1 594402645 MCTQERDPRJMJBH-UHFFFAOYSA-N 308.385 2.636 30 50 DFEA C#CCCC1(CCNC(=O)Cc2cnc3ccccc3c2)N=N1 2325890917 CPPHDCFJNOIRQD-UHFFFAOYSA-N 306.369 2.859 30 50 DFEA N#C[C@@H](OC(=O)C(=O)O[C@@H](C#N)c1ccccc1)c1ccccc1 3121657 JDCCSBRMNGOOPD-IYBDPMFKSA-N 320.304 2.603 30 50 DFEA CC(C)(c1nc(-c2cccc(C#N)c2)cs1)S(C)(=O)=O 724351884 DHWLQXPUGILHSN-UHFFFAOYSA-N 306.412 2.961 30 50 DFEA CC(C)=CC(=O)CC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2 102263189 MIVYYKICACTYFR-UHFFFAOYSA-N 303.402 2.566 30 50 DFEA CC(=O)N1CCN(c2nccc(C)c2C#N)CC12CCCCC2 241693973 QJKVBQSPLIAUTG-UHFFFAOYSA-N 312.417 2.633 30 50 DFEA Clc1ccccc1CN1CCN(N=Cc2cccnc2)CC1 244724697 MZASMPSWHWZVJY-UHFFFAOYSA-N 314.820 2.887 30 50 DFEA N#Cc1ccc([N+](=O)[O-])c(N2CCC([C@@H]3CCCO3)CC2)c1 275780602 BMENXANCGRYNAB-INIZCTEOSA-N 301.346 2.862 30 50 DFEA CC1(C)[C@@H](C#Cc2ccccc2)[N@@]1N1C(=O)c2ccccc2C1=O 2038970081 SWNZXVBVWGHHMQ-VGOFRKELSA-N 316.360 2.712 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H]2CCCN(CC3CC3)C2)N=N1 2325892435 NKOMCEISSXLKDL-MRXNPFEDSA-N 316.449 2.580 30 50 DFEA N#CCCC[C@H](NC(=O)N1C[C@@H](F)C[C@H]1CO)c1ccccc1 458829443 FSCJYBUERUWYAP-JYJNAYRXSA-N 319.380 2.536 30 50 DFEA COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)c2ccccc2C1=O 100575696 JABTUHRFBUXFLO-UHFFFAOYSA-N 324.292 2.978 30 50 DFEA O/C(=N/Cc1ccncc1)Nc1ccnc(Br)c1 328596109 SLAHTXLESMEWTM-UHFFFAOYSA-N 307.151 2.765 30 50 DFEA N#Cc1cc(Oc2ccc(I)cc2)ncn1 253393547 HHHSQBDKTGVJNC-UHFFFAOYSA-N 323.093 2.745 30 50 DFEA C=C(C)CN(C)S(=O)(=O)c1ccc(C(F)(F)F)c(C#N)c1 225711012 UFBBSLJPTYBBTO-UHFFFAOYSA-N 318.320 2.774 30 50 DFEA CC1(C)CCCN1C1CCN(CCO[C@H](C#N)C2CC2)CC1 2325771892 ZBJMLNPMBUFYSU-QGZVFWFLSA-N 305.466 2.644 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](CN2CCCC2)C2CC2)N=N1 2325892428 NCYPBJKDYJFSLZ-INIZCTEOSA-N 316.449 2.580 30 50 DFEA Cc1ccc([C@@H]2NC(=O)N(Cc3cccc(C#N)c3)C2=O)cc1C 225452116 XQIISWPQPVLFEA-KRWDZBQOSA-N 319.364 2.968 30 50 DFEA C=CC[C@H](CO)NC(=O)c1ccccc1NCc1ccco1 252480842 CESZCUITGBGVSG-CYBMUJFWSA-N 300.358 2.559 30 50 DFEA C[C@H](/N=C(/O)c1nccnc1N)c1nc(C(C)(C)C)cs1 330649137 KRSBXWYVLPRFDS-QMMMGPOBSA-N 305.407 2.879 30 50 DFEA N#Cc1cc(F)ccc1N1CCC(OC[C@@H]2CCOC2)CC1 302181392 RXQSDJCUNODEPB-CYBMUJFWSA-N 304.365 2.719 30 50 DFEA N/C(=N\OC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 18093449 LADSWXUCALUZSI-UHFFFAOYSA-N 318.716 2.546 30 50 DFEA N#Cc1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1N 18240425 MJQQIHBGLVTRSH-UHFFFAOYSA-N 311.326 2.608 30 50 DFEA C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1 3269687 FOCXDNHATGXDNM-UHFFFAOYSA-N 317.366 2.766 30 50 DFEA COCCOc1cc2c(cc1/C=C/c1ccncc1C#N)OCO2 349103188 BXQCRRIFXCGQPU-NSCUHMNNSA-N 324.336 2.878 30 50 DFEA N#C[C@@H]1CN(c2ccncc2Cl)C[C@@]12C(=O)Nc1ccccc12 253392260 SRJCKXORYARFIO-PIGZYNQJSA-N 324.771 2.585 30 50 DFEA C[C@@H]1CCN(C(=O)C#C[C@@H]2CCOC2)[C@@H]1c1cccc(F)c1 328589838 JQLARYLFMZFJTJ-LBTNJELSSA-N 301.361 2.775 30 50 DFEA Cc1noc([C@@H]2CCN(CC(O)=Nc3cc(F)cc(F)c3)C2)n1 329065692 WHFFEBVJDLAQPC-SNVBAGLBSA-N 322.315 2.734 30 50 DFEA C[C@@H]1CCC(=O)N1c1cccc(NC(=O)c2cc(C#N)c[nH]2)c1 952981725 VRDYVMPIAJKPOC-LLVKDONJSA-N 308.341 2.654 30 50 DFEA N#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N 1875323858 BUTIEFAPHPBHTK-UHFFFAOYSA-N 307.397 2.814 30 50 DFEA C#CCOC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 3663624 KWIRWCDOCFOXOO-LGMDPLHJSA-N 323.323 2.773 30 50 DFEA N#Cc1c2c(c(N3CCOCC3)n3c1nc1ccccc13)CCC2 135253 PKNJUWQZBNJAOP-UHFFFAOYSA-N 318.380 2.684 30 50 DFEA COc1cccc([C@H]2Nc3ccccc3C(=O)N2O)c1OC 374956 YZDAKMQHKXMXHI-HNNXBMFYSA-N 300.314 2.660 30 50 DFEA CC1(C)OB(c2ccc(N3CCCC3=O)cc2Cl)OC1(C)C 170006456 ITYKCINEGITHHG-UHFFFAOYSA-N 321.613 2.766 30 50 DFEA CCOc1cc([C@H]2Nc3ccccc3C(=O)N2O)ccc1O 375075 ARIQAEJJNMASGQ-HNNXBMFYSA-N 300.314 2.747 30 50 DFEA Cn1cnnc1[C@H]1CCCN1C(O)=Nc1scnc1C1CC1 328991640 ILSSAJINTMKPKM-SNVBAGLBSA-N 318.406 2.532 30 50 DFEA C[C@]1(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@]1(C#N)C(N)=O 245254605 AULLVELPQDRFRM-KFKAGJAMSA-N 304.349 2.668 30 50 DFEA COc1cc(C#N)ccc1OCc1cc(-c2cnn(C)c2C)no1 185135997 DPUPQEBTDLLJCT-UHFFFAOYSA-N 324.340 2.843 30 50 DFEA CC(C)[C@H](CO)NC(=O)c1cccc(-c2ccc(C#N)cc2)c1 426707338 CZFGQTBUWVKHRA-SFHVURJKSA-N 308.381 2.972 30 50 DFEA C=C(C)CNC(=O)N1Cc2ccccc2OC2(CCOCC2)C1 1340203816 AUWZQFPVXWJQDV-UHFFFAOYSA-N 316.401 2.716 30 50 DFEA CCOC(=O)[C@H]1[C@@H](C)C=C[C@H]2CN(Cc3ccccc3C#N)C[C@H]12 1857715023 XVAYXJISKWHYDF-QZHFEQFPSA-N 324.424 2.991 30 50 DFEA C=CCC(=O)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1 14963075 YXAXISRJFUYGMI-INIZCTEOSA-N 308.381 2.633 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](C)c2cc3n(n2)CCCC3)N=N1 952879707 GNZVPFZNUZITHZ-ZDUSSCGKSA-N 313.405 2.752 30 50 DFEA Nc1c(F)cc(C(O)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] 1775955600 JOPBAFYEXAZEGJ-UHFFFAOYSA-N 322.136 2.628 30 50 DFEA CC(=O)c1ccc(OCCC/C(O)=N/C[C@H](O)C(F)F)cc1 328594679 JIMJNZXANAQVBF-ZDUSSCGKSA-N 315.316 2.631 30 50 DFEA N#Cc1cc(NC(=O)N2CCC[C@@H](N3CCCC3)C2)ccc1F 368979874 XFBJWDMUDRYVBY-OAHLLOKOSA-N 316.380 2.789 30 50 DFEA Cc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@H]2O[C@@H]32)cc1 257358161 RZFQDTSLWXFNGK-CHUNWDLHSA-N 308.399 2.514 30 50 DFEA O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CO1 1875373084 TWUFURSXMGEAOA-CRAIPNDOSA-N 306.365 2.815 30 50 DFEA O=C([C@@H]1CO1)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 1875373023 RYQRYRLYTMSXAF-AAEUAGOBSA-N 303.255 2.501 30 50 DFEA C=CCC1(NC(=O)C2CCN(C(=O)C=C)CC2)CCCCC1 1875365872 PFMJRIIZNQGIQF-UHFFFAOYSA-N 304.434 2.806 30 50 DFEA CCCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745900 JSBXBESTMBFPFH-UHFFFAOYSA-N 304.199 2.517 30 50 DFEA O=S(=O)(N/N=C1\CCCc2ccccc21)c1ccccc1 4537068 ABLGFNYYYZXEBT-WUKNDPDISA-N 300.383 2.706 30 50 DFEA N#Cc1cccnc1NCCOC(=O)c1snc2ccccc12 2325854820 WQWAWQZBMJAEPT-UHFFFAOYSA-N 324.365 2.832 30 50 DFEA C[C@@H]1C[C@@H](C)CN(CCOCCOc2ccc(C#N)cc2)C1 4841872 IAJBQDGKWMAFFC-HZPDHXFCSA-N 302.418 2.932 30 50 DFEA Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C#N)c1C 100926669 PWPPALRPZQVLHT-UKJIMTQDSA-N 316.382 2.698 30 50 DFEA O/C(=N/C[C@@H]1CCCOC1)[C@H]1CSC(c2ccccc2O)=N1 328597632 IGNDHDPOOTUOMR-WCQYABFASA-N 320.414 2.637 30 50 DFEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)[C@H]1CC=CCC1 328635100 NEPZGMQJIZIEKT-IHRRRGAJSA-N 304.369 2.706 30 50 DFEA C=C(C)CN(CC)C(=O)C(=O)Nc1cnc(-c2ccccc2)nc1 154591188 PEFHQFXKZKQFAD-UHFFFAOYSA-N 324.384 2.507 30 50 DFEA C#CCN(CC1CC1)C(=O)c1ccc2c(c1)CCCN2C(=O)C=C 1875371766 LNINSMZMNMURCK-UHFFFAOYSA-N 322.408 2.637 30 50 DFEA C=CCOc1ccc(C(=O)n2cc(Br)cn2)cc1 2367365 SRLNMWQPACCVPR-UHFFFAOYSA-N 307.147 2.899 30 50 DFEA N#Cc1ccc(N2CCC[C@@H](Sc3cccnn3)C2=O)cc1 253426695 VISKBNNCHQSNQW-CQSZACIVSA-N 310.382 2.636 30 50 DFEA CCn1cc(/C(O)=N/Cc2c(C)nc3sc(C)cn23)cn1 328592343 OVLJPWKURLWQBX-UHFFFAOYSA-N 303.391 2.734 30 50 DFEA Cc1ccc(CC2(O)CCN(C[C@@H](C#N)CCC#N)CC2)cc1 365549564 BEHPSRIMOTUMGZ-GOSISDBHSA-N 311.429 2.808 30 50 DFEA C=CCN1C[C@H](C)N(C(=O)Nc2c(C)nn(CC)c2C)C[C@@H]1C 1565515616 LPHKBUUVTJZHJC-STQMWFEESA-N 319.453 2.632 30 50 DFEA CC1(C)OB(c2cc(O)cc(OC(F)(F)F)c2)OC1(C)C 169965032 VHQGCCASYKIKNC-UHFFFAOYSA-N 304.073 2.590 30 50 DFEA C#CCCC1(CCNC(=O)c2cc(C(=O)O)ccc2Cl)N=N1 2325900667 FJTCTBQUJSCQMO-UHFFFAOYSA-N 319.748 2.734 30 50 DFEA CC1=CC(=NOS(=O)(=O)c2ccc(C)cc2)C=C(C)C1=O 3078329 YDPZTCSRDOTDOA-UHFFFAOYSA-N 305.355 2.532 30 50 DFEA CC(C)[C@@](C)(C#N)NC(=O)CN1CCc2sccc2[C@@H]1C 225409044 NJYQJORPMDOVNW-BLLLJJGKSA-N 305.447 2.722 30 50 DFEA CC1(C)OB(c2ccc(F)c(N3CCCCC3=O)c2)OC1(C)C 170005073 NZMZZXDFEXGFEZ-UHFFFAOYSA-N 319.185 2.642 30 50 DFEA CS[C@H]1CCN(CC(=O)Nc2ccc(N=C(C)O)cc2)C1 328596938 BRPDAORUQOUGAO-AWEZNQCLSA-N 307.419 2.670 30 50 DFEA Cc1nn(C)c2cc(N=C(O)N3CCO[C@@H](C4CC4)C3)ccc12 329575622 BDSIUHFCZNJKBS-MRXNPFEDSA-N 314.389 2.538 30 50 DFEA C=CCN1C(=O)/C(=C2\OC(=O)c3ccccc32)SC1=S 334160863 NVELJSHFEHYZQT-ZHACJKMWSA-N 303.364 2.572 30 50 DFEA C[C@@H]1Cc2ncn(CC(=O)NC3(C#N)CCCCC3)c2C[C@H]1C 295884587 HNRVLENELHAIIB-ZIAGYGMSSA-N 314.433 2.597 30 50 DFEA Cc1cc(C#N)c(-c2ccc(C(=O)NC(C)(C)CO)cc2)nc1C 534578558 BFEYOJBOUPBEDA-UHFFFAOYSA-N 323.396 2.738 30 50 DFEA Cc1ccc2nc([C@@H](Nc3ncc(C#N)c(N)n3)C(C)C)[nH]c2c1 952964716 NDXHAFBWKSMDDF-AWEZNQCLSA-N 321.388 2.924 30 50 DFEA CCSCCSC[C@H](O)COc1ccc(CC#N)cc1 408521912 AIFWYGOJFXHAMG-CQSZACIVSA-N 311.472 2.979 30 50 DFEA CC(=O)/C(=N\Nc1ccc(C(N)=O)cc1)Nc1ccc(C)cc1C 5024270 ZRTAYGOCVZDRNQ-UHFFFAOYSA-N 324.384 2.829 30 50 DFEA N#Cc1cnc(N2CCCCC[C@H]2C[C@@H](O)c2ccco2)cn1 133510865 OIHFFEJGEVTBPX-LSDHHAIUSA-N 312.373 2.814 30 50 DFEA Cc1cc(C)n([C@@H](C)C/C(O)=N/Cc2nnc(C3CC3)o2)n1 329398563 XBORBRLTIGGSAL-NSHDSACASA-N 303.366 2.868 30 50 DFEA N#Cc1ncccc1-c1cccc(C(=O)NCC[C@@H]2CCOC2)c1 299778734 KMJNRLFCXVPQLY-CQSZACIVSA-N 321.380 2.777 30 50 DFEA CN(c1ccccc1)c1nc(C(=O)NC(C)(C)C#N)cs1 599398747 CGVZWYHPEIHVAM-UHFFFAOYSA-N 300.387 2.943 30 50 DFEA CCc1n[nH]c(-c2ccccc2NC(=O)c2ccc(C#N)cn2)n1 161246938 IGDTUDNKWNGPOG-UHFFFAOYSA-N 318.340 2.553 30 50 DFEA CCOC(=O)CCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1857785728 MICUUJMNIFAKSC-UHFFFAOYSA-N 318.222 2.872 30 50 DFEA C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)C(=O)/C(=C/N(C)C)C[C@@]3(C)CC[C@H]12 1875251995 ARBOYJJIGJQTEQ-TZSJCOPISA-N 305.418 2.635 30 50 DFEA CC#CC(=O)N[C@@H](C(C)C)C1CCN(C(=O)OC(C)(C)C)CC1 1875378572 GPZCSJRJQVKUHT-INIZCTEOSA-N 322.449 2.798 30 50 DFEA C=CCN(CC=C)C(=O)CCCCC(=O)N(CC=C)CC=C 4197534 IRNWPGCWLKWIIY-UHFFFAOYSA-N 304.434 2.948 30 50 DFEA C[C@H]1CC(=NC(=O)[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)NO1 1362461861 FZEYKNDNEOGLFQ-KPXOXKRLSA-N 310.300 2.630 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@H](C)c2cccnc2)cnn1C 328608736 BDDIFAKYRTVFKY-XFBWCDHKSA-N 314.389 2.714 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3ccc(Cl)cn3)C2)n1 328626513 LUHVOQUPDZFACF-CQSZACIVSA-N 319.796 2.986 30 50 DFEA C[C@@H](C(=O)N(C)C)N(C)Cc1ccc(-c2ccccc2C#N)o1 71721562 LAZANYJKQXQBOE-ZDUSSCGKSA-N 311.385 2.727 30 50 DFEA C[C@H]1CCC[C@](C#N)(NC(=O)c2cc(=O)n(C)c3ccccc23)C1 408005021 RAWCHBYTEXCJTN-DJJJIMSYSA-N 323.396 2.741 30 50 DFEA CCOc1ccc(S(=O)(=O)/N=C(\O)c2ccccc2)cc1 612887 JZUWMRHTBHLOON-UHFFFAOYSA-N 305.355 2.779 30 50 DFEA C[C@H](/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C)c1cccnc1 328623771 JNBFUNYKHZSUGQ-NJZAAPMLSA-N 300.362 2.610 30 50 DFEA C[C@@]1(C/N=C(/O)Nc2ccc(C(F)(F)F)nc2)CCOC1 330520055 GPUUDWUOUPMPRK-LBPRGKRZSA-N 303.284 2.853 30 50 DFEA COc1ccc2c(c1)CN(C(=O)[C@H]1CO1)[C@@H](c1ccccc1)C2 1875372476 GVCDBHHZLQQKLZ-QZTJIDSGSA-N 309.365 2.720 30 50 DFEA C#CCCC1(CCNC(=O)CC[C@@H]2C[C@@H](C)N(C)[C@H]2C)N=N1 1875381432 UZCAQCZPCWJMOT-QLFBSQMISA-N 304.438 2.577 30 50 DFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1 61403 JZSSNGMOABOMSP-ZDUSSCGKSA-N 319.382 2.602 30 50 DFEA C=CCn1c(C)nnc1SCC(=O)N[C@H](C)c1ccccc1 6730129 GBPFLBJOMRYLDV-GFCCVEGCSA-N 316.430 2.742 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)s1 1421036 DSMDMJOVFDOZQN-UHFFFAOYSA-N 317.385 2.940 30 50 DFEA C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72115909 BVDABSQKXKOMRE-OAHLLOKOSA-N 309.369 2.950 30 50 DFEA Cc1nc(N=C(O)c2cccc(OCc3cccnc3)c2)nn1C 328592287 JCQVJCGTHCJKFJ-UHFFFAOYSA-N 323.356 2.734 30 50 DFEA Cc1ccc(CN2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)cc1 378296879 ZWMCZVMPHQWAMU-OXJNMPFZSA-N 317.392 2.841 30 50 DFEA N#Cc1c[nH]c2c(F)ccc(F)c2c1=NC[C@@H]1CCC[C@H](O)C1 610279142 JYRUTAJETZCBKB-PWSUYJOCSA-N 317.339 2.770 30 50 DFEA C[C@H](O)C[C@@H]1CCCCCN1C(=O)c1cccc(CC#N)c1 286628064 CRHKJYFMFVNYFC-YOEHRIQHSA-N 300.402 2.908 30 50 DFEA Cc1ccc(C2=[N+]([O-])[C@@]3(CCCCCC3=O)N(O)C2(C)C)o1 15685837 SAGOUKKTDALTON-INIZCTEOSA-N 306.362 2.600 30 50 DFEA COc1cccc(C#N)c1NC(=O)CSC[C@H]1CCCCO1 585124532 HCHPSBFBHHPCBN-CYBMUJFWSA-N 320.414 2.808 30 50 DFEA CC1(C)OB(c2cccc(OC(F)(F)CF)c2)OC1(C)C 1857786426 GOVHXOSUEWZXDW-UHFFFAOYSA-N 302.101 2.927 30 50 DFEA C=CCN(CC(F)(F)F)C(=O)c1ccc(C(=O)O)cc1C 1875278100 YVMIHZRSVLSKTC-UHFFFAOYSA-N 301.264 2.884 30 50 DFEA C#CCCC1(CCNC(=O)c2c(OC)cnc3ccccc23)N=N1 2325891555 NZPYHNAMFHRHKG-UHFFFAOYSA-N 322.368 2.939 30 50 DFEA C[C@@H]1CN(Cc2cccc(C#N)c2)CC[C@@]1(O)C1CCOCC1 91503882 SELSCJUZONJNQP-BEFAXECRSA-N 314.429 2.558 30 50 DFEA Cn1nc2c(c1CNCc1cc(F)c(C#N)c(F)c1)CCCC2 685943302 KZMXVOZAGVWQBQ-UHFFFAOYSA-N 316.355 2.739 30 50 DFEA C[C@@H]1CN(c2c(Cl)cccc2C#N)C[C@]2(CCCOC2)O1 328588309 BMUUCOMOCYIUFB-WBMJQRKESA-N 306.793 2.986 30 50 DFEA CN1CCCC[C@@H]1CCC(O)=Nc1ccc(-n2cncn2)nc1 329235724 IVIQMTNQGHMJMX-CQSZACIVSA-N 314.393 2.515 30 50 DFEA C#CCCC1(CCC(=O)N2CC(C)(C)[C@H]2[C@H]2CCCO2)N=N1 952880875 JVXFGGFCKWRDRX-UKRRQHHQSA-N 303.406 2.758 30 50 DFEA C#CCCC1(CCC(=O)N2CCC3(CCCCN3C)CC2)N=N1 2325891756 FOVHLISBOQVTLB-UHFFFAOYSA-N 316.449 2.819 30 50 DFEA N#Cc1ccc(NC2CC2)c(NC(=O)c2cc(C3CC3)[nH]n2)c1 225554887 JAXWUEZCCGJYDY-UHFFFAOYSA-N 307.357 2.985 30 50 DFEA C/C(=N\O)c1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)cc1 100796922 HJLSBIOYAYQNPN-HRADPRCWSA-N 318.760 2.907 30 50 DFEA CC1(C)OB(c2ccc(NC(=O)C3CCC3)cc2F)OC1(C)C 405015882 TYJXELGDCHWHEY-UHFFFAOYSA-N 319.185 2.864 30 50 DFEA C=CCC[C@@H](NC(=O)N[C@H]1CCCCNC1=O)c1ccccc1 157650189 CTBNXZKTQDCBMV-CVEARBPZSA-N 315.417 2.662 30 50 DFEA C=CCNCCOCCOc1cccc(Br)c1 3000361 BWHKQTIUHFZNIL-UHFFFAOYSA-N 300.196 2.620 30 50 DFEA COc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1O 1307647 ANFCIYZZTVJVFJ-OVCLIPMQSA-N 316.342 2.797 30 50 DFEA N#Cc1cccc(C(=O)N2CCCC[C@@H]2CCn2ccnc2)c1 67697194 CBUBUKMMTWGZEX-QGZVFWFLSA-N 308.385 2.840 30 50 DFEA CCc1nc(CO/N=C(\N)CN2[C@@H](C)CCC[C@H]2C)cs1 253431041 STGPTGPMKLMNTQ-TXEJJXNPSA-N 310.467 2.757 30 50 DFEA C=CCN(CC=C)S(=O)(=O)c1cc(Cl)ccc1OC 16648162 OSBMNDPUQVNIJJ-UHFFFAOYSA-N 301.795 2.711 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H]3[C@H]2CCCN3CC)N=N1 2325892956 WOJVWUAVCWJQIF-HZPDHXFCSA-N 316.449 2.817 30 50 DFEA C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccco2)c2ccccc21 6730697 UDTXPTXUKIOOPS-GOSISDBHSA-N 311.337 2.663 30 50 DFEA O=C1C[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 4913019 CUBSTDOMNDLQLR-SNVBAGLBSA-N 320.732 2.859 30 50 DFEA N#Cc1c(-c2cnc(N)nc2)cc(-c2ccc(F)c(F)c2)nc1N 67850754 MWLIWHXASZNXCT-UHFFFAOYSA-N 324.294 2.520 30 50 DFEA CCN1CC[C@H](N(C)Cc2cn3ccccc3c2C#N)[C@H](C)C1 174774532 FDLFSIDFLHYGSS-QAPCUYQASA-N 310.445 2.973 30 50 DFEA Cc1ccccc1S(=O)(=O)/N=C(/c1ccccc1)N(C)C 96436835 XYTBVSNMPKBMNA-MSUUIHNZSA-N 302.399 2.692 30 50 DFEA CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)CC#N)CC2)CC1 408514439 CEDUFQYZVNHTEI-UHFFFAOYSA-N 321.421 2.540 30 50 DFEA N#Cc1ccc(I)c(Br)c1 15443845 COMRZEYMBSUAGN-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA in-vitro COc1ccc(O)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1 2506421 XZOHQJOGGKFCGK-RQZCQDPDSA-N 319.361 2.860 30 50 DFEA N#C[C@H](CCc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C#N 1875370270 IKMOMYUTHSAOKG-UONOGXRCSA-N 303.312 2.519 30 50 DFEA CCCCN/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100459717 SDBWGEZTFBMPKA-OKFGHLOFSA-N 323.433 2.788 30 50 DFEA C=CCSc1n[nH]c(N/N=C/c2cccc(CC=C)c2O)n1 6856334 AASFHCAAGQWKQJ-MHWRWJLKSA-N 315.402 2.963 30 50 DFEA CO[C@@H]1CCC[C@H](OC(=O)Cc2cccc(OCC#N)c2)C1 241124345 JHMSOTLFWORXKX-ZBFHGGJFSA-N 303.358 2.632 30 50 DFEA C=CCN1C[C@@H](C)N(C(=O)Nc2ccc(C#N)cc2F)C[C@H]1C 299768477 JOEWRJJAIMJTBF-CHWSQXEVSA-N 316.380 2.810 30 50 DFEA Cc1nnc(/N=C(\O)[C@@H](C)N2CCc3ccccc3C2)s1 19855062 DFSJHTQEXPNUEL-SNVBAGLBSA-N 302.403 2.881 30 50 DFEA CC1(C)OB(c2ccc([C@@H](O)c3nccs3)cc2)OC1(C)C 169745803 WLBDZEXNSNOBAQ-CYBMUJFWSA-N 317.219 2.524 30 50 DFEA N#CC1(F)CCN(C(=O)C2(c3cccnc3)CCCC2)CC1 344470552 ABXWCMBRNIAMTE-UHFFFAOYSA-N 301.365 2.748 30 50 DFEA C=C[C@](C)(O)c1cn(Cc2cccc(C)c2Br)nn1 900607139 HGEMVHYKRFQOBJ-AWEZNQCLSA-N 322.206 2.791 30 50 DFEA Cc1nn(C)cc1/C=C1\CCC/C(=C\c2cn(C)nc2C)C1=O 4501430 UXJVTENAJMVAKT-VOMDNODZSA-N 310.401 2.990 30 50 DFEA C[C@@H]1CN(C(=O)C2(c3ccc(C#N)cc3)CC2)c2cccnc2O1 189065997 KUYMRAMUZXBHDS-CYBMUJFWSA-N 319.364 2.799 30 50 DFEA C[C@]1(CS(=O)(=O)Oc2cccc(C#N)c2)CC1(Cl)Cl 585114797 ABBDQOQIPLATFJ-LLVKDONJSA-N 320.197 2.851 30 50 DFEA Clc1ccc(N2CCN(/N=C/c3ccccn3)CC2)cc1 72629 XEILQAYUBZKHKX-CPNJWEJPSA-N 300.793 2.891 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1nocc1C 328630240 PQGRGJXAGHZPNJ-SNVBAGLBSA-N 306.391 3.194 30 50 DFEA Cc1ccc(C#N)c(NC[C@H]2CC[C@@H](c3n[nH]c(C4CC4)n3)O2)n1 1775959008 ARNUDLSCGXNDKS-KGLIPLIRSA-N 324.388 2.589 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1 348255595 GTZQXCRHGHZNGF-DLBZAZTESA-N 310.328 2.645 30 50 DFEA C=C(C)COc1cccc(CN2CCC3(CC2)CNC(=O)C3)c1 65369918 PUQLARNOMUNWTD-UHFFFAOYSA-N 314.429 2.744 30 50 DFEA CC/C=C/CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 219459152 MVTIRLVYDZHJGA-MULDZMIYSA-N 314.385 2.567 30 50 DFEA CC(C)(O)CCc1ccc(C(=O)N2CCC[C@@H](C#N)C2)cc1 72454302 HQEDDUARQDOUQX-HNNXBMFYSA-N 300.402 2.766 30 50 DFEA N#Cc1cccnc1-c1cccc(C(=O)NCC[C@H]2CCOC2)c1 426658580 VIUNNGANJZXRNS-AWEZNQCLSA-N 321.380 2.777 30 50 DFEA N#Cc1ccc(C2(C(=O)N3CCC[C@@H]3[C@@H]3CCC[C@@H]3O)CC2)cc1 408463069 FMINGYMFAHSRCT-KSZLIROESA-N 324.424 2.742 30 50 DFEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/n3cnnc3)o2)c(Cl)c1 275853 AELAXZCIZGTHIX-UBKPWBPPSA-N 317.692 2.982 30 50 DFEA Sc1nnc(-c2ccncc2)n1/N=C/c1c[nH]c2ccccc12 1240183 NXQVTSXXCJLJDO-VXLYETTFSA-N 320.381 2.992 30 50 DFEA CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)nc1 169969159 FOJRYIYOPLHVMZ-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA Cc1[nH]c(C#N)cc1C(=O)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21 590776615 YGKAQOACFMMCCC-CVEARBPZSA-N 313.401 2.616 30 50 DFEA Cc1nnc(C[C@@H]2CC[C@H](Nc3ncc(C#N)cc3F)C2)o1 952890409 ABDPJWSCQLBOFC-PWSUYJOCSA-N 301.325 2.607 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCc3nc(C)sc3C2)N=N1 2325900276 SBCGHKOHZXXDNE-GFCCVEGCSA-N 316.430 2.638 30 50 DFEA N/C(=N\OC(=O)c1ccco1)c1cccc(Br)c1 4832594 BYNZYHUTKKIKCX-UHFFFAOYSA-N 309.119 2.519 30 50 DFEA NC(=O)c1c(NC(=O)C#Cc2ccccc2)sc2c1CCCC2 6728702 KCONGBYZYANQBT-UHFFFAOYSA-N 324.405 2.716 30 50 DFEA O=C1Oc2ccccc2N/C1=C\C(=O)c1ccc([N+](=O)[O-])cc1 100331057 KMZOKGCXAWYIIP-LCYFTJDESA-N 310.265 2.693 30 50 DFEA CC(C)(C)c1ncc2c(n1)CN(C(=O)c1cccc(C#N)c1)C2 67871405 MYVAXMOERQETQC-UHFFFAOYSA-N 306.369 2.802 30 50 DFEA OC1=NCC[C@H](C(O)=Nc2ccccc2O[C@@H]2CCOC2)C1 328703885 YBFHSKIOZJALFS-NWDGAFQWSA-N 304.346 2.809 30 50 DFEA O=C1C=C[C@H](O)O[C@H]1C1c2ccccc2CCc2ccccc21 71769398 BYZIUIYCQKBJSN-UYAOXDASSA-N 306.361 2.760 30 50 DFEA CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CC 132158002 RLVWLZOVSGLQOB-UHFFFAOYSA-N 322.372 2.705 30 50 DFEA Cc1ccc(C#N)cc1OC[C@H](O)CN(C)Cc1ccccc1 305339642 SMQMIOFUGBHKNQ-GOSISDBHSA-N 310.397 2.738 30 50 DFEA C[C@@H]1CN(C[C@H](O)CC2(C#N)CCOCC2)[C@@H]1c1ccccc1 599319201 XKYDJKIPPRQECW-NXHRZFHOSA-N 314.429 2.751 30 50 DFEA COC(=O)c1ccc(COc2ccc(/C=N/O)cc2OC)cc1 2329474 QNJYGYDMSXCRNX-VCHYOVAHSA-N 315.325 2.869 30 50 DFEA biogenic CC#CC(=O)N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12302563 GNNVPHCUBTUTIV-OAHLLOKOSA-N 315.323 2.667 30 50 DFEA CCc1ccc(C(=O)N2CC[C@@H](n3ccc(N=C(C)O)n3)C2)o1 328616037 ZRHIKXFDDLIDBD-GFCCVEGCSA-N 316.361 2.734 30 50 DFEA Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)[C@@H]1CO1 1875372776 MKGZGPAAVAQKCM-UFBFGSQYSA-N 306.362 2.834 30 50 DFEA CCC[C@@H]1CN(c2nccc(Oc3cccc(C#N)c3)n2)CCN1 895058771 OFKPNIIZKKOAFQ-OAHLLOKOSA-N 323.400 2.719 30 50 DFEA CN(C)c1ccnc(CN=c2cc(C#N)[nH]c3ccccc23)c1 2325859127 PCLQSXTWCVYVJN-UHFFFAOYSA-N 303.369 2.601 30 50 DFEA N#Cc1ccccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1 4976284 MWCCNIJRPJTQLX-UHFFFAOYSA-N 323.352 2.642 30 50 DFEA CCCCN(CC#Cc1ccccc1)C(=O)CCc1nc(C)n[nH]1 55281413 CJQVXWRVTYACIV-UHFFFAOYSA-N 324.428 2.726 30 50 DFEA C=CCN1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1 20160887 SLAPVFGGEKGORA-UHFFFAOYSA-N 302.462 2.923 30 50 DFEA Cn1ccnc1[C@@H](NCc1cccc(C#N)c1)C1CCOCC1 284876884 YZYSKYZEPYHWNR-KRWDZBQOSA-N 310.401 2.549 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2cnc(NC(C)C)nc2)C1 92028335 YZYKAMPMFGXZCA-KRWDZBQOSA-N 318.421 2.540 30 50 DFEA C#CCC1(C(=O)N2CCCC[C@H](SCC)C2)CCOCC1 585088750 HWPYQHLYDJIBJD-HNNXBMFYSA-N 309.475 2.941 30 50 DFEA COc1ccc(Cn2ccnc2[C@@H](O)c2ccccc2)cc1C#N 154711959 YYDPSCXQALTUQW-SFHVURJKSA-N 319.364 2.893 30 50 DFEA Cc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@H]2O[C@H]32)cc1 257358164 RZFQDTSLWXFNGK-ZIRHEVKLSA-N 308.399 2.514 30 50 DFEA CN(Cc1cccnc1)C[C@@H]1CCN(c2ccc(C#N)cc2)C1 275571130 GUNHOYZDLXUOHD-SFHVURJKSA-N 306.413 2.912 30 50 DFEA Cc1nnsc1COc1nc2c(cc1C#N)CCCCC2 874434668 ZIEDQFLUYIYCLR-UHFFFAOYSA-N 300.387 2.961 30 50 DFEA CC1(C)CN(S(=O)(=O)CC2(C#N)CC2)[C@@H]1c1ccccc1 952887326 OTKPDLFXIAQLDH-CQSZACIVSA-N 304.415 2.703 30 50 DFEA CC(C)C[C@@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 100747767 FOQCZPYGTIULFZ-LLVKDONJSA-N 321.760 2.605 30 50 DFEA biogenic Cc1cnc([C@H](C)/N=C(/O)N2CC[C@@H](c3nccn3C)C2)s1 328857183 KLTWEJJDFDCZFK-NWDGAFQWSA-N 319.434 2.650 30 50 DFEA N#Cc1ccccc1CN1CCC(OC[C@@H]2CCOC2)CC1 131716207 LRLCETZVNBAVQJ-OAHLLOKOSA-N 300.402 2.576 30 50 DFEA CCc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)on1 216221077 MAMNJUIAQURWOV-UHFFFAOYSA-N 309.369 2.935 30 50 DFEA Cc1nsc(N2CCN([C@H](C)c3ccccn3)CC2)c1C#N 287036104 WGEHGXPEFZKXEH-CYBMUJFWSA-N 313.430 2.601 30 50 DFEA N#Cc1c(F)cccc1[C@@](C#N)(c1ccccc1)N1CCOCC1 20405202 MQMNMKMSUWPVTL-LJQANCHMSA-N 321.355 2.797 30 50 DFEA Cc1cccc(S(=O)(=O)Nc2ccc(C#N)cc2F)c1F 180520277 ILVJEYZDNKUYRR-UHFFFAOYSA-N 308.309 2.946 30 50 DFEA N#C[C@@H](c1ccccc1)N1CCC[C@@H](c2nnc3n2CCC3)C1 408523691 MLEAWWJUUQBHHZ-CVEARBPZSA-N 307.401 2.669 30 50 DFEA CC[C@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@H]1CCOC1 195558195 KPUYHISBGMTWJC-WMZOPIPTSA-N 324.428 2.863 30 50 DFEA CC(C)(C)OC(=O)NCc1cn(Cc2ccc(C#N)cc2)cn1 1615548959 GBWVUBQMCIYJIQ-UHFFFAOYSA-N 312.373 2.828 30 50 DFEA COc1cc(B2OC(C)(C)C(C)(C)O2)cc(N2CCCCC2)c1 169955965 NHCBWNWRZALISF-UHFFFAOYSA-N 317.238 2.985 30 50 DFEA C/C(=N\N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 4591266 VTQDTLUPAGAQMX-LICLKQGHSA-N 309.281 2.615 30 50 DFEA C#CCN1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O 4603897 KLCRMJWYJRTRHN-LFYBBSHMSA-N 321.741 2.738 30 50 DFEA CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1ccccc1 104356 ULMWZANNTSMTBO-UHFFFAOYSA-N 315.373 2.901 30 50 DFEA N#Cc1c(N2CC[C@@H](O)[C@H](C3CCCC3)C2)nc2ccccn12 334111778 CMIADPLAGXSHGY-GOEBONIOSA-N 310.401 2.583 30 50 DFEA N#C[C@@H]1CCCN(C(=O)c2ccc(-c3ncccc3N)cc2)C1 426517790 GCTUHHVQIYQBOB-ZDUSSCGKSA-N 306.369 2.707 30 50 DFEA CC(C)(C)OC(=O)CCC(=O)N1Cc2ccc(C#N)cc2C1 585090898 XKPMXPWJFCRQJY-UHFFFAOYSA-N 300.358 2.522 30 50 DFEA N#Cc1ccc(C2(NC(=O)Cc3ccc(C#N)nc3)CCC2)cc1 600086436 FHIDIWODTXJUJG-UHFFFAOYSA-N 316.364 2.563 30 50 DFEA COCCCNc1oc(COc2ccc(C)cc2)nc1C#N 1857800332 BGEJCJUFWKDAKT-UHFFFAOYSA-N 301.346 2.882 30 50 DFEA C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccc(OC)cc1 71786813 UEJRWVJKYXMCCI-KLHDSHLOSA-N 306.358 2.643 30 50 DFEA Cc1cc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)on1 670433715 OMFJSGXGPAWGDS-UHFFFAOYSA-N 304.415 2.799 30 50 DFEA CC1(C)OB(c2ccc(CN3CCCCC3)cc2)OC1(C)C 169743713 HJKVRMHVLINDRH-UHFFFAOYSA-N 301.239 2.972 30 50 DFEA in-vitro Cc1ccc2[nH]c3nc(N/N=C/c4cccc(O)c4)nnc3c2c1 5008846 VFDSRLXUKVIVEZ-GIJQJNRQSA-N 318.340 2.966 30 50 DFEA COc1ccccc1[C@@H](C#N)NC(=O)c1c(O)cccc1F 225397790 QLANZSXYVBNQMB-GFCCVEGCSA-N 300.289 2.535 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2NCc2cc(C#N)cs2)cn1 328622302 BBXXLNVCKAYWBQ-JKSUJKDBSA-N 316.430 2.846 30 50 DFEA Cc1nsc(NC[C@@H]2CCN(CC(F)(F)F)C2)c1C#N 225817728 VKEUFVHXZODXJH-VIFPVBQESA-N 304.341 2.619 30 50 DFEA C=CCN1C(=O)S/C(=C\c2cc(OC)ccc2OC)C1=O 15011144 OAZHADYXQYPWTN-LCYFTJDESA-N 305.355 2.926 30 50 DFEA C=CC1(C(=O)N2CCc3[nH]c4c(C(=O)OC)cccc4c3C2)CC1 1875317677 HRRZMICQLXGKTQ-UHFFFAOYSA-N 324.380 2.805 30 50 DFEA N#Cc1cc(N[C@H](CO)c2cccc(Cl)c2Cl)ncn1 1421203580 JOJQBEDTMIEDGD-LLVKDONJSA-N 309.156 2.801 30 50 DFEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)cc1 81609 JKGHVKVRXZBUKF-INIZCTEOSA-N 324.336 2.579 30 50 DFEA N#Cc1cccc(CN2CCCC[C@@H]2CCN2CCOCC2)c1 215521431 JSFJLWGXINDJND-LJQANCHMSA-N 313.445 2.635 30 50 DFEA COc1ccc([N+](=O)[O-])cc1Cn1c(C#N)nc2ccccc21 4632438 IRQYKQZHFHPMSF-UHFFFAOYSA-N 308.297 2.873 30 50 DFEA C#C[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12 601014348 FCFDPOZNSMFWRV-SGTLLEGYSA-N 312.369 2.519 30 50 DFEA CN(Cc1nc2c(s1)CCCC2)C(=O)c1ccc(C#N)nc1 299778585 PHSJCJOPXAKJKQ-UHFFFAOYSA-N 312.398 2.561 30 50 DFEA CC[C@@H](C#N)NC(=O)c1ccc(C(=O)c2cccc(O)c2)cc1 189303417 GLASFICQCNEHFN-HNNXBMFYSA-N 308.337 2.655 30 50 DFEA Cc1nc(C2=C(N)N(CCc3cccs3)CC2=O)sc1C 13724328 UKKMOYIGFPGDOR-UHFFFAOYSA-N 319.455 2.576 30 50 DFEA COC(=O)c1cnc(/C=C/c2ccc(C#N)c(OC)c2)s1 242389276 ZVUUFJFOMFKIAK-UHFFFAOYSA-N 300.339 2.980 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CC[C@H](N)c3ccccc32)N=N1 2325900769 ISJLHCVVHMXMGN-HOTGVXAUSA-N 310.401 2.993 30 50 DFEA CN(C)CCNc1oc(COc2ccc(Cl)cc2)nc1C#N 3646573 NMBOIMMQXLOFTQ-UHFFFAOYSA-N 320.780 2.752 30 50 DFEA COc1cc(/C=N/O)ccc1OCc1ccc([N+](=O)[O-])cc1 100483002 UNVDOFRLFOJNHX-CXUHLZMHSA-N 302.286 2.991 30 50 DFEA C=CCn1cc(CNC[C@@H](O)c2ccccc2Cl)c(C)n1 55310042 MFXSJPGGRGDQAK-MRXNPFEDSA-N 305.809 2.854 30 50 DFEA COc1cccc(/C=C/C(=O)c2nn(C)cc2Cl)c1OC 6925494 MTRSIOKEFLNOIB-BQYQJAHWSA-N 306.749 2.987 30 50 DFEA O/C(=N/C[C@@H]1CCCOC1)[C@@H]1CSC(c2ccccc2O)=N1 328597631 IGNDHDPOOTUOMR-AAEUAGOBSA-N 320.414 2.637 30 50 DFEA Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1ccc(O)cc1 71755251 SPRDQBNPTFRVSN-UHFFFAOYSA-N 305.341 2.617 30 50 DFEA CC[C@H](C)Cc1nc(-c2cc(C#N)c[nH]2)n(CC(C)(C)O)n1 822619969 BVYJDPFJIUOKRN-NSHDSACASA-N 301.394 2.504 30 50 DFEA C[C@H](Oc1ccc(C#N)c(Cl)c1)C(=O)NCC(F)(F)F 190275500 BTNVLDNRZMGHBL-ZETCQYMHSA-N 306.671 2.657 30 50 DFEA O=S(=O)(/N=C(\N1CCCCC1)C(F)(F)F)c1ccccc1 18125157 XTXBBWNHNVFBBN-ATVHPVEESA-N 320.336 2.822 30 50 DFEA Cc1c(CN2CC[S@@](=N)(=O)c3ccccc32)cc(C#N)n1C 1875286153 HVUQZARUOBKKBO-JOCHJYFZSA-N 314.414 2.631 30 50 DFEA C=CCNC(=O)c1ccc(C)c(I)c1 2137224 UWYSHVBYDVSXHS-UHFFFAOYSA-N 301.127 2.515 30 50 DFEA C=CCN1C(=O)S/C(=C/c2ccc3c(c2)OCCO3)C1=O 4694838 FXUKMQDQUAHCFY-UKTHLTGXSA-N 303.339 2.680 30 50 DFEA CCCCCCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O 28540190 VCRXMSMANOGRCM-CYBMUJFWSA-N 315.410 2.951 30 50 DFEA C=CCNC(=O)CSc1nccc(-c2ccc(F)cc2)n1 2790112 AEAUKLGUDQSSGI-UHFFFAOYSA-N 303.362 2.677 30 50 DFEA CC[C@H](/N=C(/O)N1CCn2nc(C)nc2C1)c1cccs1 328588640 SSECZQRHMHPFLK-NSHDSACASA-N 305.407 2.529 30 50 DFEA N#Cc1cc2n(n1)CCCN(CCCCOc1ccccc1)C2 670456181 UQYZUPYWPXKUNC-UHFFFAOYSA-N 310.401 2.820 30 50 DFEA N#Cc1ccc(OCCOC(=O)c2cn3ccnc3s2)cc1 189615958 SYMXYNSIFHNUSB-UHFFFAOYSA-N 313.338 2.503 30 50 DFEA Cc1nccc([C@H]2CCCN(C[C@H](O)c3ccc(C#N)cc3)C2)n1 763243899 VKBFMFCICVPSDH-HKUYNNGSSA-N 322.412 2.570 30 50 DFEA C#CC1(OC[C@H](O)CN2CCc3ccccc3C2)CCCCC1 16661494 FRYYIUSEEMVLRI-LJQANCHMSA-N 313.441 2.758 30 50 DFEA C#CCCC1(CCNC(=O)c2cc3sc(C)nc3[nH]2)N=N1 2325899834 ABIAXLSARWKMGT-UHFFFAOYSA-N 301.375 2.628 30 50 DFEA CO[C@](F)(C(=O)Nc1sc2c(c1C#N)CCC2)C(F)(F)F 3616878 ZMRZQRGZAGGFRN-LLVKDONJSA-N 322.283 2.921 30 50 DFEA O=C1CCC(c2ccccc2)=C1Cc1nc([C@@H]2CCOC2)no1 96136845 QZYNMOXWGKSHAR-CYBMUJFWSA-N 310.353 2.933 30 50 DFEA CCOC(=O)C1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1 382639388 LCGONBLZRDYLOM-UHFFFAOYSA-N 316.206 2.581 30 50 DFEA CCOc1ccc(NC(=O)NCC[C@@H]2CCCN2C)cc1C#N 299766967 FSCIYNBLLCHJTF-HNNXBMFYSA-N 316.405 2.563 30 50 DFEA O=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@]12Cl 169487929 IMTVCXFZYLBGDJ-MYJRBTPFSA-N 311.979 2.989 30 50 DFEA O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2o1)[C@@H]1CO1 1875372951 QJIHKNORROOJKT-HOCLYGCPSA-N 308.337 2.627 30 50 DFEA OC[C@@H](F)CNc1ccc(C(F)(F)F)nc1C(F)(F)F 1875321074 SURLHGBWJXKOSJ-YFKPBYRVSA-N 306.181 2.862 30 50 DFEA COc1ccc(CC(=N)NOC(=O)CCc2ccccc2)cc1 4191753 MACFUKCDJBOFMG-UHFFFAOYSA-N 312.369 2.896 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cccnc1 328610115 GMLFPONCBQWMRE-HOCLYGCPSA-N 314.389 2.666 30 50 DFEA N#CC1(CCCN2C[C@@H](CO)Cc3ccccc32)CCOCC1 366404502 NHUZTJCDEXBKFS-INIZCTEOSA-N 314.429 2.758 30 50 DFEA C[C@]1(O)CCOC[C@H]1[C@H]1CCCN1c1c(F)cc(C#N)cc1F 284458738 CLDVJXZEYFMOQL-MJEQTWJJSA-N 322.355 2.593 30 50 DFEA CCCCCCCC(=O)N1CCC[C@@H](CN2CC[C@H](O)C2)C1 408517227 CVVRNWLVUZJCDW-IRXDYDNUSA-N 310.482 2.652 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 4870681 QXQWQWZVMCKHAT-AWEZNQCLSA-N 318.329 2.679 30 50 DFEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1scnc1C1CC1 328621263 HQTKHVWDDBLZLL-JQWIXIFHSA-N 318.402 2.589 30 50 DFEA CC#CC(=O)N(CCC)Cc1nc(O)c2ccc(Cl)cc2n1 282355927 BMKUVTWSGNUOQP-UHFFFAOYSA-N 317.776 2.751 30 50 DFEA C=CCN(CC=C)C(=O)Cn1nc(C(F)(F)F)c2c1CCC2 20607487 YDORKTJPCIBENO-UHFFFAOYSA-N 313.323 2.591 30 50 DFEA 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 257345934 NGLDPSIPCZPWNW-DWQYQCALSA-N 304.430 2.850 30 50 DFEA Cc1ccccc1[C@@H](CNC(=O)c1ccccc1C#N)N(C)C 534667020 LBTZYFKKKBPSRB-GOSISDBHSA-N 307.397 2.899 30 50 DFEA C=C[C@@](C)(O)Cc1nc(-c2ccc(N3CCCCC3)nc2)no1 585133782 UWQFTBQZYVVTHO-QGZVFWFLSA-N 314.389 2.601 30 50 DFEA C=CCNC(=O)CSCc1ccc(Br)cc1 2146509 HJHNHBDVPRUDPX-UHFFFAOYSA-N 300.221 2.985 30 50 DFEA CC(=O)N(C[C@@H]1CCCN1/C(O)=N/CCC1=CCCC1)C1CC1 328655038 XZPIGENOTPWNTM-KRWDZBQOSA-N 319.449 2.876 30 50 DFEA CC#CC(=O)N(Cc1ccccc1)C[C@@]1(O)CCc2ccccc21 253392995 QNESQRGELWKMOP-NRFANRHFSA-N 319.404 2.873 30 50 DFEA OC1=NCC[C@@H](C(O)=Nc2ccccc2O[C@H]2CCOC2)C1 328703884 YBFHSKIOZJALFS-NEPJUHHUSA-N 304.346 2.809 30 50 DFEA CCn1cc(CN2CCC([C@H](O)CC(C)C)CC2)cc1C#N 77386291 ZJCRDISIGDTBHY-GOSISDBHSA-N 303.450 2.999 30 50 DFEA Cc1cc(N2CCN(Cc3ccccc3C#N)CC2)cc(C)n1 216430460 OIDZRHQMHKQACJ-UHFFFAOYSA-N 306.413 2.892 30 50 DFEA CC(C)(C#N)C(=O)N1CCO[C@@H](c2ccc(F)cc2Cl)C1 184269169 YWBWKHXYNKAZPE-CYBMUJFWSA-N 310.756 2.929 30 50 DFEA COc1ccc(C(=NN(C)C)C2C(=O)c3ccccc3C2=O)cc1 252463681 QTIKWFKEVBJXNT-UHFFFAOYSA-N 322.364 2.656 30 50 DFEA N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1 590308531 DYSJPBQVTKGEGK-UHFFFAOYSA-N 300.749 3.158 30 50 DFEA C#CCCC1(CCNC(=O)c2oc3ccccc3c(=O)c2C)N=N1 2325891644 SXLJFMGBGNUJAR-UHFFFAOYSA-N 323.352 2.797 30 50 DFEA CSc1nnc(C(F)F)n1/N=C/c1ccc(N(C)C)cc1 2789717 HVDHFLPINFJRKN-LZYBPNLTSA-N 311.361 2.886 30 50 DFEA COCCN1CCc2c(C)c(C#N)c3nc4ccccc4n3c21 4383834 CMJCKFMBXKZKRQ-UHFFFAOYSA-N 306.369 2.677 30 50 DFEA Cc1sc(N)nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170007649 QLLXODVZNSXREN-UHFFFAOYSA-N 316.235 3.000 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3cc(C)oc3C)C2)n1 328609327 CVOBDIAHAGBLNV-ZDUSSCGKSA-N 316.361 2.788 30 50 DFEA CCCCO[C@H](C)/C(O)=N/[C@@H]1CCO[C@H](c2cncn2C)C1 328617872 DDIOQAPDDJNFLG-NFAWXSAZSA-N 309.410 2.802 30 50 DFEA OC[C@@]1(F)CCN(/C(O)=N/[C@@H]2C[C@H]2c2ccc(Cl)cc2)C1 328768390 QGGPDRIEILFQEG-GZBFAFLISA-N 312.772 2.516 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccc(F)c1 444106 VSDLXQXUDRIQIW-HNNXBMFYSA-N 312.300 2.710 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(CC)cc1 4113512 RNFXMLZWJNRRBY-HNNXBMFYSA-N 300.358 2.606 30 50 DFEA N/C(=N\OC(=O)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 4946233 ZADQXDMSNAHESL-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccco1 3619579 PECSGLJNYYGPSG-UHFFFAOYSA-N 320.418 2.731 30 50 DFEA Cc1ccc2c(c1)C(=NO)C(=O)[N+]2CCOc1ccccc1C 343516984 UUKWGXRMTRQIBJ-UHFFFAOYSA-N 310.353 2.873 30 50 DFEA OCC#Cc1csc(CNCCCc2ccccc2F)c1 952973975 YUTNUDKBZGODCK-UHFFFAOYSA-N 303.402 2.953 30 50 DFEA COc1ccc(Nc2cccc(C#N)n2)cc1N1CCOC1=O 301811664 BQGPUNSCBUHGSD-UHFFFAOYSA-N 310.313 2.662 30 50 DFEA CC1(C)OB(c2cccc(O[C@H]3CCCCO3)c2)OC1(C)C 169747244 RIOLVUFARFCCCE-HNNXBMFYSA-N 304.195 2.891 30 50 DFEA in-vitro N/C(=N\OC(=O)c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1 4300060 KCMGMWOOVWKCSB-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA CCOc1nc2cc(N=C(O)C[C@H]3COC(=O)C3)ccc2o1 328599927 UMIMVGNCLWOUSZ-SECBINFHSA-N 304.302 2.768 30 50 DFEA O=C1CCCC2=C1[C@@H](c1cc(F)cc(F)c1)n1ncnc1N2 4488233 JBGUAWSTWDVDJL-CQSZACIVSA-N 302.284 2.578 30 50 DFEA Cc1ccc(S[C@@H](C)C(=O)O/N=C(\N)c2ccccn2)cc1 4832080 VEPMFCSZXANDHL-LBPRGKRZSA-N 315.398 2.734 30 50 DFEA C=CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C1CCCC1 65509114 RGLOJRJPZOYEHU-UHFFFAOYSA-N 315.417 2.545 30 50 DFEA Cc1ccsc1CNC(=O)c1ccc(C#CC(C)(C)O)o1 65382433 RIAQBMPUQYWYIG-UHFFFAOYSA-N 303.383 2.702 30 50 DFEA C=CC(=O)N(CC/N=C(/O)OC(C)(C)C)CCc1ccccc1 328596901 BJZUQWLYBBWORD-UHFFFAOYSA-N 318.417 2.973 30 50 DFEA N#Cc1cnc(NCC[C@H]2CCCCN2C2CCCC2)nc1N 670447598 OMXWTIFMUPBUDG-OAHLLOKOSA-N 314.437 2.530 30 50 DFEA Cc1nn(C(C)(C)C)c(=O)n1Cc1ccc(Cl)cc1C#N 185405491 XKZGPASJRKCUGU-UHFFFAOYSA-N 304.781 2.682 30 50 DFEA O=[N+]([O-])c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1 3246441 WHRJZCCVQSMIGX-XNTDXEJSSA-N 306.391 2.726 30 50 DFEA COCc1ccc(NC(=O)N2CCC[C@H](OC)CC2)cc1C#N 888100460 PMYHMSUZYBQPNX-INIZCTEOSA-N 317.389 2.737 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2CNC(=O)c1cc(C#N)cn1C 328620889 HIEWPFVOMOHMSQ-LBPRGKRZSA-N 314.414 2.512 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1/C=C/c1ccccc1 8672223 WWADIVSMNYHGII-HBWSCVEGSA-N 314.410 2.549 30 50 DFEA C#C[C@@H](NC(=O)N[C@H](C)c1ccc(Br)cn1)C(C)C 225595371 KPZBSAJOKIDJGZ-ZYHUDNBSSA-N 324.222 2.862 30 50 DFEA C=C(C)COc1ccccc1C(=O)N1CCO[C@H](CCOC)C1 55060464 MOSBDZUEGTUBKL-OAHLLOKOSA-N 319.401 2.519 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@H]1CCOc2ccccc21 281733101 JZUHREGFWDHAIE-KMFMINBZSA-N 316.401 2.791 30 50 DFEA COC[C@@H]1C[C@H](OC)CN1c1ccc(C(F)(F)F)cc1C#N 284466193 FMKUCODCQPOQQC-STQMWFEESA-N 314.307 2.817 30 50 DFEA CCC#CCN1CCC[C@@H](CNC(=O)c2sccc2C)C1 952987824 JVJOCPUYFNJZOH-HNNXBMFYSA-N 304.459 2.912 30 50 DFEA Cn1c([C@H]2CCCN2c2ncccc2C#N)nc2c1CCCC2 275790479 ZGBOYAOFDNUMKL-MRXNPFEDSA-N 307.401 2.907 30 50 DFEA Cc1cc(C(=O)O[C@@H](C)CC#N)nn1-c1c(F)cccc1F 195577012 ZVHHGJXLVRAMIQ-JTQLQIEISA-N 305.284 2.918 30 50 DFEA Cc1cc(C#N)ccc1CN1CCC[C@@H]1C[C@@H](O)c1cnn(C)c1 776799962 UGPLIAJBYXGRLX-RTBURBONSA-N 324.428 2.688 30 50 DFEA CC[C@@H](C#N)NC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F 1857533089 DXIGPULDPFKLFA-GVXVVHGQSA-N 312.291 2.587 30 50 DFEA C=CCNc1ccccc1C(=O)NCc1ccc2nonc2c1 55243458 ZRMGCLJBJAKKDY-UHFFFAOYSA-N 308.341 2.751 30 50 DFEA CC[C@@H](C1=CCCN(Cc2ccccc2C#N)C1)N(C)C(C)=O 65461931 HTZJHEIDJCHNDM-IBGZPJMESA-N 311.429 2.947 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3c(C)noc3C)C2)n1 328641832 YBNRPBYEHCRMHN-CYBMUJFWSA-N 303.366 2.543 30 50 DFEA N#C[C@H]1CN(C(=O)c2cccc(-c3ccoc3)c2)CCN1C1CC1 372258834 RPWWVSITSFDJDX-SFHVURJKSA-N 321.380 2.759 30 50 DFEA Cc1nccn1-c1ccc(CNC(=O)c2ccccc2C#N)cc1 218577781 INMNXJWGGVSRBP-UHFFFAOYSA-N 316.364 2.982 30 50 DFEA N#C[C@@H]1CSCCN1C(=O)c1ccc(F)cc1C(F)(F)F 239654511 BODCKAWGPQNUBM-SECBINFHSA-N 318.295 2.926 30 50 DFEA C=C(C)COc1ccccc1NC(=O)N1CC[C@@H](N(C)C)C1 96141980 QVTBLJWZQHUOSU-CQSZACIVSA-N 303.406 2.809 30 50 DFEA Cn1c([C@@H]2CCCN2c2ccc(C#N)cn2)nc2c1CCCC2 275391958 APZBPVNRQMVTJZ-INIZCTEOSA-N 307.401 2.907 30 50 DFEA Cc1noc([C@@H](/N=C(/O)c2csnc2C)C2CCOCC2)n1 328609780 FUHLNJIIFCKLJM-LBPRGKRZSA-N 322.390 2.615 30 50 DFEA C#CCCC1(CCNC(=O)C2(Cc3ccc(O)cc3)CC2)N=N1 2325891652 UCBABCFOYUTWCZ-UHFFFAOYSA-N 311.385 2.797 30 50 DFEA C=C(C)CN(CC)C(=O)C1CCN(Cc2ccccn2)CC1 236121 RGIDZFHYUQWUEX-UHFFFAOYSA-N 301.434 2.718 30 50 DFEA O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccc(Cl)cc12 100786671 AXXMEUWUOZVDHL-UHFFFAOYSA-N 310.740 2.841 30 50 DFEA Cn1cncc1[C@@H]1C[C@H](/N=C(/O)Nc2ccsc2)CCO1 328617002 CGOIYAXBTDINBY-MFKMUULPSA-N 306.391 2.728 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@@H]3C[C@@H](O)CC[C@H]3C1)CCCC2 450817811 YOXVZGXJBGXAFF-KMFMINBZSA-N 311.429 2.819 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCN(C)[C@H]1c1ccccc1 241644533 PRNWPQPDKWEYGS-VSZNYVQBSA-N 314.429 2.529 30 50 DFEA N#Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2O)c1 339208618 BSGQTRABSADSEG-UHFFFAOYSA-N 308.746 2.718 30 50 DFEA N#Cc1cccc(/C=C/C(=O)N2CCC([C@@H]3CCCO3)CC2)c1 187532572 OPZMFLLVUFCBJW-DKFQHHCZSA-N 310.397 2.989 30 50 DFEA COc1ccccc1N1CCN(/N=C/c2cccs2)CC1 248092 HIBJUCFRZWONHR-GHRIWEEISA-N 301.415 2.913 30 50 DFEA C=CCNC(=O)c1nnn(-c2ccc(C)cc2)c1-c1ccco1 12274294 AOFNUTONZDDNDO-UHFFFAOYSA-N 308.341 2.752 30 50 DFEA CCN(CC(=O)O)C1CC(/N=C(/O)Cc2cccc(Cl)c2)C1 328655808 YSIAMLUYTQEKLX-UHFFFAOYSA-N 324.808 2.777 30 50 DFEA O=C(N[C@H]1CCCc2nc(-c3ccccc3)sc21)[C@H]1CO1 1875373393 ZSWHEXLLWNHTLM-WCQYABFASA-N 300.383 2.703 30 50 DFEA COC1(c2ccc(NC(=O)C#CC(C)(C)C)cn2)CCOCC1 1775996982 OYZZSJZXMFTVDH-UHFFFAOYSA-N 316.401 2.722 30 50 DFEA C#CCCC1(CCC(=O)N(C)[C@@H]2CCCc3c2cnn3C)N=N1 2325885340 BQYJZIBNVCEKAB-CQSZACIVSA-N 313.405 2.612 30 50 DFEA C[C@@H]1CN(c2oc(-c3ccccc3F)nc2C#N)C[C@@H](C)O1 467670 QZWFUBGFFDYQBF-GHMZBOCLSA-N 301.321 2.966 30 50 DFEA Cc1nscc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328629143 OLLMTCCJBQYHOT-ZFWWWQNUSA-N 316.430 2.844 30 50 DFEA OC(=Nc1cnc2c(c1)CCCC2)c1c[nH]nc1[C@H]1CCOC1 330340526 YAPVDAKWVOGCGM-LBPRGKRZSA-N 312.373 2.824 30 50 DFEA Cc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)ccc1F 443890330 WDYHVOCWGWBCKL-UHFFFAOYSA-N 318.373 2.827 30 50 DFEA N#Cc1ccc(C(F)(F)F)c(N2CCCC3(C2)OCCO3)c1 127777919 SECAKFBYMFELAT-UHFFFAOYSA-N 312.291 2.920 30 50 DFEA N#C[C@]1(NC(=O)[C@@H]2Cc3ccccc3O2)CCc2ccccc2C1 183921470 WXVVPRBCZYWRQY-ICSRJNTNSA-N 318.376 2.558 30 50 DFEA C=CCC(O)(CC=C)[C@H](C)NS(=O)(=O)c1cc(C)cs1 670469784 ZFBVYNHXOIZKIQ-LBPRGKRZSA-N 315.460 2.607 30 50 DFEA COc1ccc(C/N=C(/N)N(C)C2CC2)cc1OC1CCCC1 170594102 HDTZCWVANJNPJF-UHFFFAOYSA-N 317.433 2.926 30 50 DFEA N#Cc1cncc(N2CC[C@@H](Oc3ccc(Cl)cc3)C2)n1 420626666 KGNHPAOPCNUTDL-CQSZACIVSA-N 300.749 2.659 30 50 DFEA COC(=O)[C@H](C)N(Cc1ccccc1)C(=O)c1cccc(C#N)c1 120034999 XSYWSALEZWRWBI-AWEZNQCLSA-N 322.364 2.762 30 50 DFEA C=CCNC(=O)NC(=O)c1c(Cl)nc(Cl)c(Cl)c1C 4615935 HQCCMKLXBZNDNK-UHFFFAOYSA-N 322.579 2.976 30 50 DFEA C=CCOc1c(Cl)cc(CNCCN(C)C)cc1OCC 20406695 JGIUFLGVIWGDRA-UHFFFAOYSA-N 312.841 2.955 30 50 DFEA Cc1nn(C)c2cc(N=C(O)N3CCO[C@H](C4CC4)C3)ccc12 329575620 BDSIUHFCZNJKBS-INIZCTEOSA-N 314.389 2.538 30 50 DFEA C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C 225787668 ZICYFJFBRYHUNY-SDADXPQNSA-N 317.429 2.988 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1 225494411 AMNOJQAANVNTIW-BBRMVZONSA-N 314.316 2.547 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1 225494310 AMNOJQAANVNTIW-CZUORRHYSA-N 314.316 2.547 30 50 DFEA C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)CC1 20572948 VJPQFKNYPLFFFG-GOSISDBHSA-N 316.445 2.791 30 50 DFEA O=C1C=C[C@@H](O)O[C@H]1C1c2ccccc2CCc2ccccc21 71769400 BYZIUIYCQKBJSN-AZUAARDMSA-N 306.361 2.760 30 50 DFEA C/C(O)=N/[C@@]1(c2noc(C)n2)CCN(Cc2ccc(C)s2)C1 328645980 ZXDZZWRBVLRWMX-HNNXBMFYSA-N 320.418 2.826 30 50 DFEA COc1ccc(NC(=O)CN2CCCC(C)(C)[C@H]2C#N)cc1 277785119 OFNLGGQKAJUBDH-OAHLLOKOSA-N 301.390 2.648 30 50 DFEA CC1CCN(CC(=O)N[C@H]2C[C@H](c3ccc(C#N)cc3)C2)CC1 2325784366 XNUMTGCQZAQDDF-IYARVYRRSA-N 311.429 2.652 30 50 DFEA CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2 126363 HXJVXAIDZJNZJK-UHFFFAOYSA-N 319.412 2.821 30 50 DFEA C=CCNC(=O)COc1ccc(Br)cc1Cl 2882483 MQQOCPRQVILUAW-UHFFFAOYSA-N 304.571 2.784 30 50 DFEA N#Cc1ccccc1/C=C/C(=O)N1CCOC[C@@H]1c1ccco1 370912025 QOQCLUWERHIEBP-KXPUMZMLSA-N 308.337 2.765 30 50 DFEA CCc1ncc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cn1 95379568 ZQHRTMXDOOSCDY-UHFFFAOYSA-N 320.396 2.737 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C(\O)NCc2ccc(F)cc2)cc1 378061 QBVSXHARDYFNAT-UHFFFAOYSA-N 322.361 2.527 30 50 DFEA CN(CC(=O)Nc1cccc(Cl)c1)c1ccc(C#N)nc1 225598991 QEWVLVSOVQGNLF-UHFFFAOYSA-N 300.749 2.682 30 50 DFEA C=CCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1 12351548 LLEUDAJPBFQTRL-AWEZNQCLSA-N 321.373 2.772 30 50 DFEA in-vitro Cn1cc(C(=O)OCC2(CC#N)COC2)c2cccc(Cl)c21 1875299212 CZPAKQOPTJNKKQ-UHFFFAOYSA-N 318.760 2.919 30 50 DFEA Cc1nc(-c2ccc(F)cc2)sc1[C@H](C)NC(=O)[C@H]1CO1 1875372775 MKGZGPAAVAQKCM-QPUJVOFHSA-N 306.362 2.834 30 50 DFEA Cc1nnccc1N=C(O)N1CCCN(c2ccccc2)CC1 330142544 YISHIYKDCHHWEX-UHFFFAOYSA-N 311.389 2.543 30 50 DFEA Cn1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cn1 2768981 XKZVNTHIIPLAEP-VOTSOKGWSA-N 312.398 2.884 30 50 DFEA N#Cc1ccnc(N2CC[C@@](O)(Cc3cccc(Cl)c3)C2)c1 367338617 CCVPSAFZKUXIHS-QGZVFWFLSA-N 313.788 2.791 30 50 DFEA CC(C)(CC#N)CS(=O)(=O)N[C@H]1CCCc2ccccc21 295273961 JXXNTQMZIRFSIK-HNNXBMFYSA-N 306.431 2.923 30 50 DFEA CN(Cc1ccccn1)[C@@H]1CCCN(c2cccc(C#N)n2)CC1 275856512 XESUKXFTUKSIGK-GOSISDBHSA-N 321.428 2.839 30 50 DFEA CC(C)COc1ncc(C/N=C(\N)N(C)C2CC2)cc1Cl 170594106 UBIDRLJSHGGIEE-UHFFFAOYSA-N 310.829 2.679 30 50 DFEA C=CCOc1ccccc1/C=N/NS(=O)(=O)c1ccccc1 4372867 ARQPRVXCYOVBCU-GHRIWEEISA-N 316.382 2.564 30 50 DFEA C=CCn1cc(CN(C)CCn2cnc3ccccc32)c(C)n1 1857668704 MJPGEILUAYZCPQ-UHFFFAOYSA-N 309.417 2.859 30 50 DFEA O/C(Cc1cccs1)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328643596 RMYFNLYEUZIAOB-RYUDHWBXSA-N 320.393 2.654 30 50 DFEA COCc1cc(C)nc(SCC(=O)N2CCCCC2)c1C#N 91856 POQNNXLREFMHEU-UHFFFAOYSA-N 319.430 2.513 30 50 DFEA O=C(/C=C/c1ccc(Br)cc1)c1cccc[n+]1[O-] 6528457 ZRUHJYOQDAHVEP-RMKNXTFCSA-N 304.143 2.979 30 50 DFEA CC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Br)cc1 1394627 ORKYKERCMQZUBV-LBPRGKRZSA-N 308.175 2.916 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3scnc3C)C2)n1 328623174 IZLDYAVVVRLGSX-LBPRGKRZSA-N 305.407 2.703 30 50 DFEA N#CC1(C#N)[C@H]2CCCC[C@@]23OC(=N)[C@@]1(C#N)[C@H](c1ccco1)O3 138867530 VEZFHWQYKDHODL-DLTLXFJOSA-N 322.324 2.788 30 50 DFEA C=CCc1cc(CN2CCC[C@@H](N)C2)cc(OCC)c1OC 426621650 LYZMGTJOIQUGEQ-MRXNPFEDSA-N 304.434 2.746 30 50 DFEA Cc1cc(C#N)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@@]2(C)O)n1 284487867 CERNFRQHDGJGBP-ZMSDIMECSA-N 300.406 2.567 30 50 DFEA C=CCN1C[C@@H](C)N(C(=O)Nc2c(C)nn(CC)c2C)C[C@H]1C 97634916 LPHKBUUVTJZHJC-CHWSQXEVSA-N 319.453 2.632 30 50 DFEA C=CCN1CC[C@H](CNC(=O)Nc2ccc(OCC)cc2F)C1 96139436 CBGQSLOPUARXMD-CYBMUJFWSA-N 321.396 2.854 30 50 DFEA C=C(Cl)CS(=O)(=O)N[C@H](C)c1ccc(OCC)cc1 170608398 QAJSXSKBJJBEEG-LLVKDONJSA-N 303.811 2.818 30 50 DFEA N#CC[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1 596330835 OBIVGPBLHOAAHH-CQSZACIVSA-N 321.384 2.859 30 50 DFEA C[C@@H](c1cccc(C#N)c1)N1CCN(C[C@@H]2CCC=CO2)CC1 252488654 IWENFIHKXLHSLD-LPHOPBHVSA-N 311.429 2.930 30 50 DFEA C#CCCC1(CCNC(=O)c2csc(-c3cn[nH]c3)c2)N=N1 1875369052 WLFUJWBICLXRPF-UHFFFAOYSA-N 313.386 2.834 30 50 DFEA CC#CC(=O)NC[C@@H](c1ccccc1)N(C)C(=O)OC(C)(C)C 1875379091 MZWSFEAYWUZVCA-HNNXBMFYSA-N 316.401 2.734 30 50 DFEA C#CCOc1cnc(SC)nc1Oc1cnc(SC)nc1 4543160 LZSPXSQDZUDHSY-UHFFFAOYSA-N 320.399 2.515 30 50 DFEA C=CCS[C@H](C)C(=O)N(CC)Cc1noc(CC(C)C)n1 55269500 AXQBTQBYOMHUHB-GFCCVEGCSA-N 311.451 2.924 30 50 DFEA CC1(C#N)CCN([C@H]2CCC(=O)N(Cc3ccccc3)C2)CC1 670437464 ZLHYJRNKWHOVSS-KRWDZBQOSA-N 311.429 2.803 30 50 DFEA CC(C)c1ccc(C#N)c(NCCCN2CCCC[C@H]2CO)n1 952971681 IDITXBCUPMELQR-INIZCTEOSA-N 316.449 2.725 30 50 DFEA COc1ccccc1[C@H](C#N)NC(=O)c1cc(F)c(O)c(F)c1 195563610 YYHMISNEMZUEPN-ZDUSSCGKSA-N 318.279 2.674 30 50 DFEA COc1cc(C(=O)/C=C/c2ccc(N(C)C(C)C)nc2)on1 585086315 WWLSCZRCDYOPMN-FNORWQNLSA-N 301.346 2.819 30 50 DFEA Cc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)s1 1240883 QWZADTPBTOHMHZ-OVCLIPMQSA-N 301.400 2.881 30 50 DFEA Cc1cc(Br)cn(Cc2ccc(C#N)cc2F)c1=O 125595808 FZGGDZOQUASLKK-UHFFFAOYSA-N 321.149 2.978 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 19639243 MLKHRTXBNBJMTP-INIZCTEOSA-N 313.353 2.533 30 50 DFEA C[C@@H]1Oc2ccc([N+](=O)[O-])cc2N(Cc2ccc(C#N)cc2)C1=O 215941595 TYROOWODIDQGIR-NSHDSACASA-N 323.308 2.781 30 50 DFEA in-vitro Cc1nc(C(=O)N2CCC[C@@H](c3nc(C)c(C)[nH]3)C2)ccc1C#N 1775998431 CCNMZBNSKPASHZ-OAHLLOKOSA-N 323.400 2.621 30 50 DFEA COc1cc(OC)c(C#N)c([S@](=O)Cc2ccccc2)c1 6493179 KWILYIMBXVJHMO-NRFANRHFSA-N 301.367 2.883 30 50 DFEA Cc1cc(N2CCC(c3ccn(C)c(=O)c3)CC2)nc(C)c1C#N 2356157311 FITZIFPVLPNXAO-UHFFFAOYSA-N 322.412 2.653 30 50 DFEA C=CCn1cc(CN[C@H](C)c2nc(-c3ccccn3)no2)c(C)n1 55392881 POWAVRWYAVNFBD-CYBMUJFWSA-N 324.388 2.673 30 50 DFEA CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C#N 170008709 DNARJJGKYVOTHV-UHFFFAOYSA-N 305.158 2.784 30 50 DFEA CCOC(=O)C1CCN(/C=C/C(=O)c2ccc(C)cc2)CC1 2790843 YBTIWRQJDLJTNJ-JLHYYAGUSA-N 301.386 2.967 30 50 DFEA 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 257345936 NGLDPSIPCZPWNW-LPJTWDLVSA-N 304.430 2.850 30 50 DFEA CC(C)(CCOCc1ccccc1)CN1CCO[C@H](C#N)C1 1616039154 XPYAYPJIHZMMCH-QGZVFWFLSA-N 302.418 2.844 30 50 DFEA Cn1nnc2c(-n3ccnc3-c3ccc(F)c(C#N)c3)cccc21 1775983829 UAACAMOHDLSYAX-UHFFFAOYSA-N 318.315 2.832 30 50 DFEA C#CCOC(=O)CCCC(=O)Nc1nc2ccccc2s1 2491471 WQVUGHNRHYJLIP-UHFFFAOYSA-N 302.355 2.582 30 50 DFEA N#Cc1c(N)n(-c2ccccc2N)c2nc3ccccc3nc12 199107 VGUVODKHAXZFSU-UHFFFAOYSA-N 300.325 2.610 30 50 DFEA CC1(C)C(c2ccccc2)=[N+]([O-])[C@@]2(CCCCCC2=O)N1O 2855152 JVYGCDHVCXPAQQ-KRWDZBQOSA-N 302.374 2.699 30 50 DFEA C=C(C)COc1ccc(C(=O)NC[C@@H]2CC(CC)=NO2)cc1 55211103 CBHNTDHVFGHRLC-INIZCTEOSA-N 302.374 2.926 30 50 DFEA CN1CCN(C(=O)c2ccccc2C#N)C[C@H]1c1ccccc1 217862668 WINZVTFKUBYMNW-SFHVURJKSA-N 305.381 2.687 30 50 DFEA Cc1ccc(CN2CCN(/N=C/c3ccccc3O)CC2)cc1 19833138 HDSKNFJOPFFJER-XSFVSMFZSA-N 309.413 2.852 30 50 DFEA N#Cc1cccc(NC(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)c1 1875345908 MKGMHVUKGQQVMI-MRXNPFEDSA-N 309.300 2.829 30 50 DFEA Fc1cc(Cl)ccc1N/C(S)=N/CCN1CCOCC1 13518693 YYLUQKSYMSAENG-UHFFFAOYSA-N 317.817 2.509 30 50 DFEA C#CCN(CC=C)C(=O)CCC(=O)NC1CCCCCCC1 55052725 MVBFJDWCGWHFKS-UHFFFAOYSA-N 304.434 2.644 30 50 DFEA C[C@H]1CC/C(=C/NCCN/C=C2/CC[C@@H](C)CC2=O)C(=O)C1 22588829 SXJMTRLVRIZNQW-XVPDASNMSA-N 304.434 2.712 30 50 DFEA C[C@@H]1C[C@H](/N=C(/O)CCc2cnccn2)C(=O)N1c1ccccc1 328588974 VLOJSBSUBVEOOZ-CJNGLKHVSA-N 324.384 2.560 30 50 DFEA Cc1csc([C@@H](C)/N=C(/O)N2CCOCC3(CCC3)C2)n1 328587474 YOIXOSAMVUXJTO-GFCCVEGCSA-N 309.435 2.929 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C[C@@H]3C=CCC3)C2)n1 328613820 UGCOKPHQQIPACL-ZIAGYGMSSA-N 302.378 2.621 30 50 DFEA O=C(CC1=C(c2ccccc2)CCC1=O)NCc1ccncc1 426388199 TUGSLWMTVYWULD-UHFFFAOYSA-N 306.365 2.905 30 50 DFEA Cc1nnc(N2CCC[C@H](NCc3ccccc3)C2)c(C#N)c1C 301541385 CHMKMYULXWHQIE-KRWDZBQOSA-N 321.428 2.724 30 50 DFEA Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NC(=O)[C@H]1CO1 1875372774 MKGZGPAAVAQKCM-PRHODGIISA-N 306.362 2.834 30 50 DFEA Cc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)cc1 2190382 MUZXWNFPRJKPDP-CIAFOILYSA-N 322.368 2.927 30 50 DFEA C#CCCC1(CCNC(=O)c2oc(CC3CC3)nc2C)N=N1 2325891101 QPKNSBWUNHKXQH-UHFFFAOYSA-N 300.362 2.631 30 50 DFEA CCN(CC)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 217536069 PWXAAUNRUVYPRZ-UHFFFAOYSA-N 321.201 2.607 30 50 DFEA CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)C(C)C)CC2 328607549 WISUOEROHBIZCL-GFCCVEGCSA-N 306.410 2.771 30 50 DFEA C[C@H](/C(O)=N/[C@H]1CCc2c[nH]nc2C1)n1cnc2ccccc21 329847584 MVIQDGYBORVHMP-YPMHNXCESA-N 309.373 2.834 30 50 DFEA C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CCC(=O)O2 257358589 VFXONAZNJXMKND-VFXRYEDXSA-N 318.413 2.785 30 50 DFEA CC1(C)CN(c2nc3ncccc3cc2C#N)[C@H]1[C@H]1CCCO1 596002353 GBRVCRWVOJNVBP-CABCVRRESA-N 308.385 2.895 30 50 DFEA Cc1ccsc1/C=N/n1c(S)nnc1-c1cccnc1 1244043 XNQJGKWANIEKOV-OVCLIPMQSA-N 301.400 2.881 30 50 DFEA C=C(C)CN(C)c1ccc(C(=O)N2CCC[C@@H](COC)C2)cn1 14969714 KRYODPRVPHXIGR-OAHLLOKOSA-N 317.433 2.593 30 50 DFEA Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1 35787413 SMHVKEMURDOLEZ-UHFFFAOYSA-N 301.390 2.924 30 50 DFEA in-vitro CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3oc(C)cc3C)C2)n1 328615797 ZJAATSASGXRYAB-ZDUSSCGKSA-N 316.361 2.788 30 50 DFEA C#CCCC1(CCNC(=O)C[C@@H](C)n2nc(C)cc2C)N=N1 2325890964 IGEHMADHLJHYNI-CQSZACIVSA-N 301.394 2.533 30 50 DFEA C=CCn1c(S[C@@H](C)C(=O)O)nnc1-c1ccc(OC)cc1 2886053 OXTBXBFPLXDRIK-JTQLQIEISA-N 319.386 2.705 30 50 DFEA C=C(C)COc1cccc(C(=O)N2CCN3CCC[C@@H]3C2)c1 55099989 NGFCZGYOPVDCLL-MRXNPFEDSA-N 300.402 2.562 30 50 DFEA C[C@@H]1CCN(CC(=O)N[C@](C)(C#N)C2CC2)[C@@H](c2ccco2)C1 245338889 PBNNKEIHMZKYJQ-DDUZABMNSA-N 315.417 2.861 30 50 DFEA C=C(C)CNC(=O)c1cc(COc2ccc(C(C)=O)cc2)on1 11844167 QDGMYHWFCNERMC-UHFFFAOYSA-N 314.341 2.762 30 50 DFEA CCn1ncc(C(=O)Nc2sc3c(c2C#N)CCC3)c1C 2781701 XIUSXYXQNDFJND-UHFFFAOYSA-N 300.387 2.886 30 50 DFEA O=S1(=O)CC/C(=N\Nc2ccc(F)cc2)c2ccsc21 5769608 WECHKYFJUXKXTD-FOWTUZBSSA-N 310.375 2.881 30 50 DFEA N#Cc1cccnc1N[C@@H]1COCC[C@@H]1OCc1ccccc1 218740393 SWKQIUBQIDJFJO-SJORKVTESA-N 309.369 2.739 30 50 DFEA COC[C@@H](/N=C(/O)N1CCOC[C@H]1C)c1ccc(Cl)cc1 331180705 YWILICYAPIPTES-BXUZGUMPSA-N 312.797 2.662 30 50 DFEA C#CCN1CCC(NC2CCN(c3cccc(C)c3)CC2)CC1 820365048 ANDKQUSQDGBRKU-UHFFFAOYSA-N 311.473 2.651 30 50 DFEA C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1C(=O)CSCC#N 187037307 VSIDPNDYVIUURT-SMDDNHRTSA-N 324.833 2.885 30 50 DFEA N#Cc1nccnc1NCCNc1ncc(Cl)cc1Cl 253392937 KBDGOQPOIVLUBG-UHFFFAOYSA-N 309.160 2.574 30 50 DFEA Cc1cc(C#N)nc(NC[C@@H](O)c2ccc3ccccc3c2)n1 253426510 HDYIKSHJRYBRRJ-QGZVFWFLSA-N 304.353 2.955 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1ccc2nc(C)oc2c1 281185688 BYOHWJIIAYTEHL-BBRMVZONSA-N 300.358 2.847 30 50 DFEA Cc1ccc(CS(=O)(=O)CCCC#N)cc1Br 225620368 KLNDXOLLSUAGKH-UHFFFAOYSA-N 316.220 2.976 30 50 DFEA CCC(C#N)(CC)C(=O)N1CCC[C@](C#N)(c2ccccn2)C1 862165601 UWALZYCUWXRQGG-GOSISDBHSA-N 310.401 2.795 30 50 DFEA O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccnc1Cl 2080385400 FPBMKIFPBBRURL-NTMALXAHSA-N 300.701 2.833 30 50 DFEA COc1ccccc1NC(=O)COc1ccc(C#N)cc1OC 3374836 ULGIIYBGJDIMOT-UHFFFAOYSA-N 312.325 2.593 30 50 DFEA CC(=O)N(C[C@@H]1CCCN1Cc1ccc(C#N)s1)C1CC1 328654713 XRXQCQLQERMSBY-AWEZNQCLSA-N 303.431 2.595 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N1CCC[C@H](C(=O)Nc2ccccn2)C1 364138589 JXHLHKJMDCPGOL-CABCVRRESA-N 315.417 2.861 30 50 DFEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@H]2[C@H]2CCCO2)N=N1 952882533 VBKMWABKOPHWIY-GDBMZVCRSA-N 315.417 2.902 30 50 DFEA C=CCn1c(N)nnc1SC[C@@H](C)c1ccc(OC)cc1 888101166 KUWKKMUNMDSQGV-LLVKDONJSA-N 304.419 2.951 30 50 DFEA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2[C@@H]1B1OC(C)(C)C(C)(C)O1 1775956164 XTFAAXSMYXSFJP-QJPTWQEYSA-N 309.215 2.873 30 50 DFEA N#Cc1c(-n2ccc([N+](=O)[O-])n2)nc2c(c1C#N)CCCCCC2 280782880 TUIWISIUNNCSPC-UHFFFAOYSA-N 322.328 2.578 30 50 DFEA C=CCCn1cc(C(=O)N2Cc3cccc(Cl)c3C2)nn1 424841639 DYWYDQHEFIGKME-UHFFFAOYSA-N 302.765 2.664 30 50 DFEA Cc1cc(C)cc(/C(O)=N/C[C@@H]2C[C@H](F)CN2CC(=N)O)c1 328604107 INTDSNHCCBIDJA-KBPBESRZSA-N 307.369 2.556 30 50 DFEA CS(=O)(=O)c1nc(C23CC4CC(CC(C4)C2)C3)ccc1C#N 4099778 XTHBSZSVUMIAPN-UHFFFAOYSA-N 316.426 2.825 30 50 DFEA CCCCCc1nnc(NC(=O)c2ccc(C#N)nc2)s1 115002841 GEUWWGOZSOMLJO-UHFFFAOYSA-N 301.375 2.790 30 50 DFEA C=C(C)CN(CC)CN1C(=O)N[C@]2(C1=O)[C@@H](C)CCC[C@H]2C 252444517 REKPAHCRPKBWJU-HALDLXJZSA-N 307.438 2.589 30 50 DFEA Cn1cc(N=C(O)N2CC(C)(C)[C@H]2[C@H]2CCCO2)c(C2CC2)n1 329622811 NNFVHEOPZAKLMD-UKRRQHHQSA-N 318.421 2.732 30 50 DFEA COC[C@H](/N=C(/O)N1CCOC[C@H]1C)c1ccc(Cl)cc1 331180709 YWILICYAPIPTES-RISCZKNCSA-N 312.797 2.662 30 50 DFEA CC(C)[C@](C)(C#N)NC(=O)CN[C@@H]1CCC[C@H]1c1ccccc1 253369626 FURCEIDBIVWQCG-SCTDSRPQSA-N 313.445 2.967 30 50 DFEA COc1ccc(-c2cc(-c3c(C)n[nH]c3C)c(C#N)c(N)n2)cn1 71736278 PWKDDRKRFPGMAO-UHFFFAOYSA-N 320.356 2.613 30 50 DFEA CCCN(C(=O)NCc1ccc(C#N)cc1)[C@H]1CCCC[C@@H]1O 1565513073 ADYHUQWXHLSZPC-IRXDYDNUSA-N 315.417 2.783 30 50 DFEA N#Cc1cccc(C#N)c1N1CC[C@H](CNc2ccccn2)C1 302445431 NXZSXHGBJDIQPH-CQSZACIVSA-N 303.369 2.763 30 50 DFEA CN1CCCC[C@H]1CCC(O)=Nc1ccc(-n2cncn2)nc1 329235723 IVIQMTNQGHMJMX-AWEZNQCLSA-N 314.393 2.515 30 50 DFEA O=C(c1ccc(OC[C@H]2CO2)cc1)N1CCc2sccc2C1 1875378781 KEHBQUCUNVUYAV-HNNXBMFYSA-N 315.394 2.724 30 50 DFEA COc1cc(-c2ccc(N[C@H]3CCCC[C@@H]3O)nc2)cnc1C#N 1875394083 UNTDUSGRYUNZKD-HOCLYGCPSA-N 324.384 2.739 30 50 DFEA C=CCSc1ccccc1C(=O)NCCCn1ccnc1 72434137 NLPWPTVLHMGFEQ-UHFFFAOYSA-N 301.415 2.981 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)[C@H]2CC23CCOCC3)cn1 328631817 RJKISNGQVUIONX-QLFBSQMISA-N 319.405 2.506 30 50 DFEA Cc1cc(/C(O)=N/[C@@H]2CCO[C@@H](c3cncn3C)C2)c(C)o1 328629896 PHNXFJPLKYPTPL-IUODEOHRSA-N 303.362 2.855 30 50 DFEA O/C(=N/[C@@H]1CCCc2c[nH]nc21)N1CCC[C@@H](C(F)(F)F)C1 329352143 XLUDRAIDWGOKOJ-GHMZBOCLSA-N 316.327 2.975 30 50 DFEA N#CC1(CCCN2C[C@H](O)Cc3ccccc32)CCOCC1 281399131 QHJABGWXCNPYMG-MRXNPFEDSA-N 300.402 2.511 30 50 DFEA CCOc1ccc(S(=O)(=O)N/N=C\c2ccccc2F)cc1 17055988 UGQJKXWYFGHZPH-BOPFTXTBSA-N 322.361 2.537 30 50 DFEA N#Cc1ccnc(N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1 225474763 MEFDMFCTSYMAMW-IUODEOHRSA-N 301.296 2.544 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](C)N2CCC[C@@H](C)C2)N=N1 952882329 PLOKDNQBWMCRRK-CABCVRRESA-N 304.438 2.579 30 50 DFEA COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C 617811 LDCDHVGKTBRGQQ-UHFFFAOYSA-N 316.382 2.871 30 50 DFEA C=CCNCc1ccccc1OCC(=O)NC1CCCCC1 4840171 DBQYGXWFSLDVDO-UHFFFAOYSA-N 302.418 2.790 30 50 DFEA CCC[C@@H](C#N)N(C)S(=O)(=O)c1cccc(C(=O)CC)c1 225395087 JHXQXMWFIQYQIR-ZDUSSCGKSA-N 308.403 2.592 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3nc(C4CC4)ns3)C2)n1 328609965 GFRPZVDJTLSZBS-NSHDSACASA-N 318.406 2.671 30 50 DFEA C[C@@]1(CNCc2cnc3ccc(C#N)cn23)CCO[C@@H]1C1CC1 368775300 PNWPNTRPDBERFU-MSOLQXFVSA-N 310.401 2.501 30 50 DFEA COC(=O)/C=C1\OC(c2ccc(C)cc2)=C(Br)C1=O 294738 YEHCCHHJNAZARK-YFHOEESVSA-N 323.142 2.715 30 50 DFEA C[C@H]1Oc2ccc([N+](=O)[O-])cc2N(Cc2ccc(C#N)cc2)C1=O 215941642 TYROOWODIDQGIR-LLVKDONJSA-N 323.308 2.781 30 50 DFEA in-vitro N#C[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc2nsnc12 861602863 RVXUSNDRDUPDLY-ZJUUUORDSA-N 301.375 2.895 30 50 DFEA CCOc1cc(/C=N/n2c(C)n[nH]c2=S)cc(Cl)c1O 6499554 OWIQJOMWMVRMJU-MKMNVTDBSA-N 312.782 2.889 30 50 DFEA O=C1C=C(O)C=C(O)/C1=C/C=C/C=C/c1c(O)cc(O)cc1O 104047062 DVRDGJBDBGWKTN-IYELIZCISA-N 314.293 2.766 30 50 DFEA CCN1C[C@H](CN(C)C[C@@H](C#N)CCC#N)Oc2ccccc21 229487745 URVCPDVXGRMGKT-CVEARBPZSA-N 312.417 2.649 30 50 DFEA COC(=O)C1=C(N)c2c(F)cccc2[C@@]1(C#N)c1cccs1 1401246 WMGQPJAQWWVHQO-INIZCTEOSA-N 314.341 2.553 30 50 DFEA CCc1nc(CO/N=C(\N)CN2[C@@H](C)CCC[C@@H]2C)cs1 253431040 STGPTGPMKLMNTQ-RYUDHWBXSA-N 310.467 2.757 30 50 DFEA C=CCNCC[C@@H]1CCC(=O)N1Cc1cccc(-n2cccn2)c1 299778690 SIUFRPRYWGJYKZ-KRWDZBQOSA-N 324.428 2.529 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1 444054 YOIQSGQANBYHBW-GFCCVEGCSA-N 300.339 2.632 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F 523563 UXBLGCGXRGKAES-LBPRGKRZSA-N 318.329 2.771 30 50 DFEA C[C@@H]1CN(Cc2ccccn2)CC[C@H]1Nc1ncccc1C#N 252676494 XGGQGEOVFNGGCF-RHSMWYFYSA-N 307.401 2.671 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1cnoc1C 328614509 AGSAUKPSCBGMMV-FZMZJTMJSA-N 304.350 2.699 30 50 DFEA C#CCCC1(CCNC(=O)c2cccc(C3(F)COC3)c2)N=N1 2325887334 HFHRBFQOPFRTEU-UHFFFAOYSA-N 315.348 2.577 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3nc(C4CC4)ns3)C2)n1 328609963 GFRPZVDJTLSZBS-LLVKDONJSA-N 318.406 2.671 30 50 DFEA CC[C@@](NC(=O)c1cccc(CC#N)c1)(C(=O)O)c1ccccc1 362345594 HINFPGJTOZGUEO-IBGZPJMESA-N 322.364 2.873 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1cccc(C#N)c1 284539077 FYKZTKZCDNOFOU-RCCFBDPRSA-N 300.402 2.574 30 50 DFEA Cc1c(C(=O)Nc2ccccc2C#N)c(=O)[nH]c2ccccc12 146412532 CHVXLHIWDBHVIT-UHFFFAOYSA-N 303.321 2.961 30 50 DFEA C=CCn1c(SCCC(F)(F)F)nnc1C1CCNCC1 426370950 KMZSXNPXQQSITM-UHFFFAOYSA-N 320.384 2.976 30 50 DFEA CCN(CC)C(=O)CN(C)c1cccc(Br)c1C#N 168491567 SZFBHZGTPKEFDA-UHFFFAOYSA-N 324.222 2.625 30 50 DFEA C/N=C(/NCCC(F)(F)F)NCc1ccn(C2CCCC2)n1 170692533 LWAWUEPJFNKILG-UHFFFAOYSA-N 317.359 2.616 30 50 DFEA C=C(COc1cnc(SC)nc1)Oc1cnc(SC)nc1 405155 IFHXODKOTMCUIY-UHFFFAOYSA-N 322.415 2.682 30 50 DFEA O=C1C=CC(=NSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1 3129880 YVSRSEPWEQNACC-UHFFFAOYSA-N 305.271 2.646 30 50 DFEA CCCN1CCN(/C(S)=N/c2ccc([N+](=O)[O-])cc2)CC1 8682523 GXHFHNVWLWSBGA-UHFFFAOYSA-N 308.407 2.540 30 50 DFEA Cc1nc(NCC2CCN(CC#N)CC2)c2c(C)csc2n1 126888255 KITLZLBPAZCKPT-UHFFFAOYSA-N 315.446 2.956 30 50 DFEA CCc1nccn1CC1(CNC(=O)c2ccccc2C#N)CC1 299776613 AOGLRVFQBJBMOM-UHFFFAOYSA-N 308.385 2.527 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1csc(C)n1 328640911 XOUYWHCLWIVQLN-TZMCWYRMSA-N 320.418 2.902 30 50 DFEA N#Cc1cc(F)c(C(=O)N2CCC[C@@H](OCC3CC3)C2)c(F)c1 368741289 LABIJIZPDXMYMQ-CYBMUJFWSA-N 320.339 2.868 30 50 DFEA N#Cc1ccc2c(c1)C[C@@H](NC(=O)NC[C@@H]1C[C@H]1c1ccco1)C2 1875392153 PSHFUMYIJIJRNY-YESZJQIVSA-N 321.380 2.721 30 50 DFEA C[C@H]1CN(c2oc(-c3ccccc3F)nc2C#N)C[C@H](C)O1 467672 QZWFUBGFFDYQBF-QWRGUYRKSA-N 301.321 2.966 30 50 DFEA Cc1cccc(OCCOc2ccccc2/C=N/n2cnnc2)c1 2959270 WQWSPSAXIAMYTP-CIAFOILYSA-N 322.368 2.927 30 50 DFEA Cc1cc(N/N=C/c2cccnc2)nc(-c2ccccc2O)n1 4957722 LASPLHOIFSJPAA-YBFXNURJSA-N 305.341 2.999 30 50 DFEA COCCn1ccnc1CN1CCC(C#N)(c2ccccc2)CC1 215047986 GWYAOTVVSNQSJA-UHFFFAOYSA-N 324.428 2.587 30 50 DFEA CC[C@H](C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 170637845 CWUHXFRIPZQQLD-LBPRGKRZSA-N 300.362 2.727 30 50 DFEA Cc1cc[n+](CC(=O)Nc2ccc(Br)cc2)cc1 5681151 GVPWABMOLMRLGZ-UHFFFAOYSA-O 306.183 2.684 30 50 DFEA COc1ccc(N(C)/C(O)=N/c2ccc3c(c2)nnn3C)cc1 470207 XVMYWSXJMUXOAC-UHFFFAOYSA-N 311.345 2.659 30 50 DFEA C=CCCC(=O)NCc1nnc(SC)n1-c1ccccc1C 12154837 HVKRPVSETZUYEF-UHFFFAOYSA-N 316.430 2.880 30 50 DFEA C=CCOC[C@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C 1857796607 XZBWELZGYCILFZ-MRXNPFEDSA-N 321.417 2.987 30 50 DFEA CCOC(=O)c1csc([C@H](C#N)C(=O)C2C3CCC2CC3)n1 2325790723 FPGKOUIYUZQLGT-XPOXDWOYSA-N 318.398 2.932 30 50 DFEA Cc1ccccc1S(=O)(=O)N/N=C/c1c[nH]c2ccccc12 3145451 VOXHDPHVQVUDAY-WOJGMQOQSA-N 313.382 2.789 30 50 DFEA COc1ccc(NC(=O)COc2ccc(C#N)cc2OC)cc1 3374754 MXILOSUTLQXQKC-UHFFFAOYSA-N 312.325 2.593 30 50 DFEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)NCC 6743899 DDKUHUWTYVNXDS-UHFFFAOYSA-N 300.362 2.763 30 50 DFEA C=CCn1cc(CNCc2nc(C)c3c(n2)CCCC3)c(C)n1 55211725 UDMWEZMLQSIJKQ-UHFFFAOYSA-N 311.433 2.645 30 50 DFEA O/C(=N/[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CCn2ccnc2C1 329852586 RNYSRFRARAUWIE-RRFJBIMHSA-N 302.422 2.972 30 50 DFEA COCCN1CCC[C@@H](CNc2nc(C(C)C)ccc2C#N)C1 952991364 ONCKFLARTYHDOD-HNNXBMFYSA-N 316.449 2.847 30 50 DFEA O/C(=N/C1CCC(F)(F)CC1)N[C@@H]1CCN(c2ccccn2)C1 328890015 RJBCVGXEPHVTPM-CYBMUJFWSA-N 324.375 2.742 30 50 DFEA COc1cc(CCNCc2ccccc2O)c(OC)cc1C#N 98210306 VWEDZTZAXHMZIL-UHFFFAOYSA-N 312.369 2.613 30 50 DFEA in-vivo CCC[C@H](C#N)N(C)S(=O)(=O)c1cccc2c1OC(C)(C)C2 225394951 ZJVMXFRSPHLMJQ-CYBMUJFWSA-N 322.430 2.713 30 50 DFEA Cc1noc([C@H](/N=C(/O)Cc2ccoc2)C2CCOCC2)n1 328608847 BKWXCKLLTBUJHE-CQSZACIVSA-N 305.334 2.638 30 50 DFEA CC1(C)OB(c2ccc(CNCc3ccoc3)cc2)OC1(C)C 169978705 BYCASIAUQMVOJS-UHFFFAOYSA-N 313.206 2.869 30 50 DFEA N#CCC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1 21999735 KSZGPBFUBSHVTO-UHFFFAOYSA-N 306.365 2.917 30 50 DFEA in-vitro C#CCCC1(CCNC(=O)c2cnc([C@H](C)OC)s2)N=N1 2325891097 QKIUALYDGKTAGY-JTQLQIEISA-N 306.391 2.546 30 50 DFEA Cc1nc(N2CCN(c3ccccc3C#N)CC2)nc(C)c1C 2356165397 GTQBOGDXGNQERS-UHFFFAOYSA-N 307.401 2.600 30 50 DFEA N#Cc1cc(I)c(N)cc1C(F)(F)F 21304721 RJRDPZZROCNGCH-UHFFFAOYSA-N 312.032 2.764 30 50 DFEA CCn1ncc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)c1C 2766745 RWJKSJLPTHDDPJ-UHFFFAOYSA-N 320.278 2.812 30 50 DFEA C[C@@H]1CCN(C(=O)C#C[C@H]2CCOC2)[C@@H]1c1cccc(F)c1 328589835 JQLARYLFMZFJTJ-GLJUWKHASA-N 301.361 2.775 30 50 DFEA CC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@@H]2c2ccccc2)[C@]31C#N 229842221 KMIWLYIHGYEEEC-KAEUXLIGSA-N 320.352 2.735 30 50 DFEA C=CCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])c(C)c2)CC1 170598167 HFCSTIGVTWHHSA-UHFFFAOYSA-N 318.377 2.675 30 50 DFEA Cc1ccccc1-c1noc([C@@H](C)S(=O)(=O)CCCC#N)n1 190930449 KAOIQBQYPYLWRE-GFCCVEGCSA-N 319.386 2.825 30 50 DFEA CN(C)/N=C(\C[C@H]1OC(=O)c2ccccc21)c1ccccc1O 5668081 PPIOEHZKFGJKCV-VXNZKSKFSA-N 310.353 2.960 30 50 DFEA O=C([C@@H]1CO1)N1CCc2ccc(OCc3ccccc3)cc2C1 1875372640 KBPFUYJNDTXPGS-SFHVURJKSA-N 309.365 2.549 30 50 DFEA CCc1nc(NC[C@@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2 20255929 XYVYMDPIBNZUQP-LBPRGKRZSA-N 315.417 2.958 30 50 DFEA C=CCn1c(SCC(N)=O)nnc1-c1csc(C)c1CC 17056226 LZUMZSATZUBYSY-UHFFFAOYSA-N 322.459 2.641 30 50 DFEA Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(N(C)C)cc1 176946 VLZNCISBKDHTJY-KEBDBYFISA-N 308.389 2.634 30 50 DFEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCOCC1 1775975884 LWCVKJCWOVPASA-ZIAGYGMSSA-N 313.332 2.793 30 50 DFEA C[C@@H](NC(=O)N1CCc2c(CC#N)cccc2C1)c1cccnc1 602227960 LBXNCPYSEHRQNT-CQSZACIVSA-N 320.396 2.977 30 50 DFEA N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCNCC1 1857800277 JMGQLEVCWYYFFW-UHFFFAOYSA-N 323.183 2.930 30 50 DFEA CCc1nnc(/N=C(\O)CN2CCc3ccccc3C2)s1 20213887 BMKFGEHXCWEXBB-UHFFFAOYSA-N 302.403 2.747 30 50 DFEA biogenic,in-vitro Cn1nccc1[C@H]1CCCN(CCCC2(C#N)CCOCC2)C1 374166969 YDQPWGQQNGPKGP-INIZCTEOSA-N 316.449 2.700 30 50 DFEA N#Cc1ccc(OCCNC(=O)N2CCC[C@@H]3CCC[C@H]32)cc1 173797329 WWJPEVBJRUFBDV-DOTOQJQBSA-N 313.401 2.911 30 50 DFEA C=CCO[C@@H]1CCN(C(=O)Nc2nc3ccc(C)nc3s2)C1 1342048865 IOCXTIODVUYPBJ-LLVKDONJSA-N 318.402 2.809 30 50 DFEA CCCCCCCC(=O)N1CC[C@H](C(=O)Nc2cn[nH]c2)C1 408524529 UOPIMYCNGYASLV-ZDUSSCGKSA-N 306.410 2.557 30 50 DFEA COc1cc(N/N=C/c2ccc(Br)cc2)ncn1 4947135 GMOOILVDCMHKDO-FRKPEAEDSA-N 307.151 2.694 30 50 DFEA COc1ccsc1/C(O)=N/[C@@H]1CCO[C@@H](c2cncn2C)C1 328636673 VQLQCGMOACBVTB-ZWNOBZJWSA-N 321.402 2.715 30 50 DFEA Cc1csc([C@H](C)/N=C(/O)N2CCOCC3(CCC3)C2)n1 328587475 YOIXOSAMVUXJTO-LBPRGKRZSA-N 309.435 2.929 30 50 DFEA O=C1C=C[C@H](O)O[C@@H]1C1c2ccccc2CCc2ccccc21 71769397 BYZIUIYCQKBJSN-QUCCMNQESA-N 306.361 2.760 30 50 DFEA N#Cc1cccc(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2=O)c1 603920695 CUSFHAVFQWPTNY-UHFFFAOYSA-N 306.281 2.607 30 50 DFEA CN(C)C(=N[C@@H]1C[C@@H]1c1ccc(Br)cc1)N(C)C 170621546 WUDKVJWTGIJSMA-CHWSQXEVSA-N 310.239 2.784 30 50 DFEA CC#CCNC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1 342822059 FIAJLBWABYVQBH-UHFFFAOYSA-N 318.174 2.592 30 50 DFEA COc1cccc([C@@H](C)N2CCN(c3cccc(C#N)n3)CC2)c1 265539705 OTBFXVQGFZISOS-OAHLLOKOSA-N 322.412 2.845 30 50 DFEA N#C[C@H](C(=O)[C@H]1C[C@@H]1c1ccc2c(c1)OCCO2)c1ccccn1 170645580 HSTQUUJONLIZEY-ILXRZTDVSA-N 320.348 2.833 30 50 DFEA C[C@H](C#N)CNC(=O)Nc1ccccc1[S@](=O)C(F)(F)F 1615055748 PRIDVFCDDAJAOX-ZEDNOMKYSA-N 319.308 2.595 30 50 DFEA COc1cc2c3c(c1)/C(=N\OC(C)=O)C(=O)N3C(C)(C)C=C2C 1848442414 IMEYHPOSKCCKDN-NBVRZTHBSA-N 314.341 2.505 30 50 DFEA C=CCn1cc(CN2CC[C@@](O)(c3ccccc3C)C2)c(C)n1 55271890 KVGGGEFPAXIRLV-IBGZPJMESA-N 311.429 2.779 30 50 DFEA CC(=O)Nc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 33691303 NKEZWLLPILNVMR-BOPFTXTBSA-N 312.398 2.966 30 50 DFEA Cc1cnc(CN2CCN(c3ccccc3C#N)CC2)c(C)c1O 253536701 LHKGEFYZMIQZST-UHFFFAOYSA-N 322.412 2.598 30 50 DFEA Cc1cc(N[C@H](Cc2ccccn2)[C@H]2C[C@H](O)C2)nc(C)c1C#N 252536796 JOPLLPAOKMNPMO-QGPMSJSTSA-N 322.412 2.759 30 50 DFEA O=C(C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 263622137 KHWLHDOQRLUGSB-UHFFFAOYSA-N 314.257 2.784 30 50 DFEA N#Cc1ccc(NC[C@@H](c2cccnc2)N2CCCCC2)nc1 826785256 NJVXVKPUKLYGOR-KRWDZBQOSA-N 307.401 2.987 30 50 DFEA CCc1nc(C#N)cc(NC[C@H](C)c2nc3ccccc3o2)n1 585097852 AROVBGWAKLYPAT-NSHDSACASA-N 307.357 3.267 30 50 DFEA O=[N+]([O-])c1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1 19372217 QWELUNSDRGPVIX-XMHGGMMESA-N 324.384 2.747 30 50 DFEA CCC(=O)N[C@H]1CCN(c2c(C#N)cnc3ccc(C)cc23)C1 2325815757 AMOGDNXKHSAJKC-AWEZNQCLSA-N 308.385 2.520 30 50 DFEA CC(NCc1ccc2c(c1)OCO2)=C1C(=O)c2ccccc2C1=O 100296168 AULULDBLQKXRDA-UHFFFAOYSA-N 321.332 2.858 30 50 DFEA N#C[C@H](NC(=O)c1c[nH]c(=O)c2ccccc12)c1ccccc1F 225539401 HXHOOOBKYSVWTB-INIZCTEOSA-N 321.311 2.662 30 50 DFEA CCc1nc(N=C(O)[C@@](O)(CC)c2cccc(Cl)c2)n[nH]1 328589450 UHVMYOQZRYWDMI-CQSZACIVSA-N 308.769 2.906 30 50 DFEA O=C(CC/N=C(/O)C1CCCCC1)N1CC[C@@H](n2cccn2)C1 329606162 HUFLMTUNCZOLLS-OAHLLOKOSA-N 318.421 2.583 30 50 DFEA CC(C)[C@@]1(CO)CCN(C(=O)c2ccc(C3(C#N)CC3)cc2)C1 378049577 SBMRGXWRUWFWCH-IBGZPJMESA-N 312.413 2.722 30 50 DFEA Cn1ccnc1[C@@H](NCc1ccc(C#N)cc1)C1CCOCC1 284776406 QAUNMPJDLZMHSU-KRWDZBQOSA-N 310.401 2.549 30 50 DFEA CN(Cc1nccn1C)c1c(C#N)cnc2c(F)ccc(F)c12 611239142 BZYFFVFZKODVGZ-UHFFFAOYSA-N 313.311 2.755 30 50 DFEA CN(c1cccc(C#N)c1)[C@@H]1CCN(c2ncccc2[N+](=O)[O-])C1 585092109 FPFTXUGIDODEBA-OAHLLOKOSA-N 323.356 2.577 30 50 DFEA N#Cc1cc2c(nc1NC(=O)c1ncncc1Cl)CCCC2 170600270 HLCJEWWOAMWYGV-UHFFFAOYSA-N 313.748 2.528 30 50 DFEA COc1ccc([N+](=O)[O-])cc1/C=C1\N=C(SC)SC1=O 458108 QNAFPSZEKXPDSX-TWGQIWQCSA-N 310.356 2.937 30 50 DFEA COc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c(OC)c1 13125157 VHGRKJFEYYBBLR-FNORWQNLSA-N 316.309 2.567 30 50 DFEA N/C(=N\OC(=O)CC1CCCCC1)c1cccc([N+](=O)[O-])c1 18161699 DTZJYPRSXHSAHR-UHFFFAOYSA-N 305.334 2.729 30 50 DFEA CC1(C)OB(c2cncc(NCc3ccccc3)c2)OC1(C)C 169794676 NVQVMWLVKYGBHT-UHFFFAOYSA-N 310.206 2.993 30 50 DFEA C=CCNC(=O)/C(=C\c1cccs1)NC(=O)c1ccccc1 4482685 PPHIDQQNKMYWOJ-NTCAYCPXSA-N 312.394 2.821 30 50 DFEA C=CCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1 10010720 SQJUJKGUTBCHHC-UHFFFAOYSA-N 305.341 2.778 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)NCC(C)(C)N1CCC[C@H](CC)C1 225626247 DXJAKQIMPUHFEY-GVDBMIGSSA-N 322.493 2.984 30 50 DFEA N#Cc1ccc(C(=O)N2CC(Oc3cccc(Cl)c3)C2)cn1 219276850 BHUZSYDKIVJHOK-UHFFFAOYSA-N 313.744 2.510 30 50 DFEA CCN1CC[C@@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@H]1C 252671641 NVXHJZLUKJMEAM-CZUORRHYSA-N 300.406 2.895 30 50 DFEA COc1ccc(OC)c(/C=C/C(=O)c2nn(C)cc2Cl)c1 6925488 MNRGCOIAPLFDOX-GQCTYLIASA-N 306.749 2.987 30 50 DFEA Cc1ncsc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328619118 FMGUEBPZESLQEW-KBPBESRZSA-N 316.430 2.844 30 50 DFEA CC(C)(C)n1ncnc1C/N=C(/O)NC1CCC(F)(F)CC1 330405206 WCZMGOWZSFTKOO-UHFFFAOYSA-N 315.368 2.615 30 50 DFEA N#Cc1ccc(N2CCC[C@@H](NCC3=CCCOC3)C2)c(F)c1 127185585 XMBVOTKSXYTTKD-MRXNPFEDSA-N 315.392 2.602 30 50 DFEA Cc1nsc(N(C)C[C@@H]2COc3ccccc3O2)c1C#N 285541353 HWUFGDFXLWPXCK-LLVKDONJSA-N 301.371 2.599 30 50 DFEA Cc1ccc(CNc2nc(C(C)(C)C)ccc2C#N)c(=O)n1C 618685814 QNQBSENZTKEXCI-UHFFFAOYSA-N 310.401 2.870 30 50 DFEA C=CCNCC[C@H]1CCC(=O)N1[C@H](C)c1ccc(OC)cc1 299777620 LIMZLVOWJPIBAK-GDBMZVCRSA-N 302.418 2.913 30 50 DFEA C[C@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1 190016472 UQOOQTRULZDDFY-OAHLLOKOSA-N 300.402 2.748 30 50 DFEA N#CC1(NC(=O)c2ncccc2Br)CCCCC1 194867815 PULWSWNLAIFZHN-UHFFFAOYSA-N 308.179 2.800 30 50 DFEA N#Cc1ccc(OCCN2CCc3nc[nH]c3C23CCC3)cc1 931680844 INULZJXOBCYGHI-UHFFFAOYSA-N 308.385 2.598 30 50 DFEA N#C[C@@H]1CCC[C@@H](NC[C@@H](c2ccccc2)N2CCOCC2)C1 248898654 UFTYNIFGLBXPIU-QRQLOZEOSA-N 313.445 2.732 30 50 DFEA COCC[C@]1(O)CCN(c2nc(C(C)C)ccc2C#N)C[C@H]1C 91625613 XIONVPFLMFIYFT-RDTXWAMCSA-N 317.433 2.690 30 50 DFEA CCOC(=O)CCCCCOS(=O)(=O)c1ccc(C)cc1 140107531 ZOLUAGQMLFCVNO-UHFFFAOYSA-N 314.403 2.824 30 50 DFEA C=CCc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1O 15905922 TVBUYXZUPKXZPA-RCCKNPSSSA-N 322.412 2.672 30 50 DFEA C[C@@H]1CN(c2c(Cl)cccc2C#N)C[C@@]2(CCCOC2)O1 328588307 BMUUCOMOCYIUFB-MLGOLLRUSA-N 306.793 2.986 30 50 DFEA CC1(C)[C@H](C#N)[C@]1(C#N)C(=O)N[C@H]1CCOC2(CCCCC2)C1 888099875 ZRGBLUYPTPDEBU-SUNYJGFJSA-N 315.417 2.674 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CC[C@H](c3ccccc3)O2)N=N1 2325900436 YYVWVAAHYZHNON-CVEARBPZSA-N 311.385 2.989 30 50 DFEA CC(C)Nc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170003505 GSRSMKQJGHQDFW-UHFFFAOYSA-N 324.161 2.853 30 50 DFEA CCSC1(C/N=C(/O)[C@](C)(O)C2CCC2)CCOCC1 328596372 KRBRARCOQKBVHI-CQSZACIVSA-N 301.452 2.796 30 50 DFEA CC1(C)OB(c2ccc([C@H](O)C(F)(F)F)cc2)OC1(C)C 198125858 VBXSVIYLABOQFL-NSHDSACASA-N 302.101 2.582 30 50 DFEA C#CCCC1(CCC(=O)N2CC(O[C@@H](C)C(F)(F)F)C2)N=N1 1875381943 LZVQDEYTIKGUQL-JTQLQIEISA-N 317.311 2.520 30 50 DFEA COc1cc2c(c(OC)c1OC)CN([C@@H]1CC[C@H](C#N)C1)CC2 2325803863 HGSPIVFRGWPUTN-GXTWGEPZSA-N 316.401 2.763 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@H]3CC[C@@H](N(C)C)C[C@H]3C2)N=N1 2325886443 YIYWRJKPDVAJQF-HRCADAONSA-N 316.449 2.531 30 50 DFEA N/C(=N/c1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(F)cc1 20081961 RZVIOCVFJFJMBT-UHFFFAOYSA-N 323.331 2.634 30 50 DFEA N#Cc1cccnc1N1CC[C@H](Cc2cccc(C(=O)O)c2)C1 72157962 RWRXNQOJUYRVCV-CQSZACIVSA-N 307.353 2.720 30 50 DFEA CCOC(=O)C1CCN([C@@H](C#N)c2ccc(OC)cc2)CC1 221523876 LYMYQQURMAFPGC-INIZCTEOSA-N 302.374 2.535 30 50 DFEA C[C@H]1Cc2c[nH]nc2[C@H](C(=O)NC(C)(C)c2cccc(C#N)c2)C1 598940689 JBJVCXJBPNYGSS-BLLLJJGKSA-N 322.412 2.999 30 50 DFEA COC(=O)c1ccccc1C(=O)C[n+]1ccc2ccccc2c1 6126448 YOIYJTDXRWZWRX-UHFFFAOYSA-N 306.341 2.797 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3sccc3C)C2)n1 328610191 GWTSMBIVDBGIDO-LBPRGKRZSA-N 318.402 2.948 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H]2CC(=O)Nc3ccccc32)N=N1 2325886437 XPFDPYKFYIHXQU-CYBMUJFWSA-N 324.384 2.584 30 50 DFEA N#C[C@@H]1CCC[C@H](N[C@@H]2CCN(c3ccccc3F)C2=O)C1 248766324 GYHSQWCEFMBDJU-VNHYZAJKSA-N 301.365 2.603 30 50 DFEA Cc1cc(N(C)C)nc(N=C(O)N2Cc3ccccc3[C@H]2C)n1 328657351 OVDXHXPXKCVCEE-GFCCVEGCSA-N 311.389 2.973 30 50 DFEA C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(C)cc1 2677841 DSVXXHGXZHJRED-FOWTUZBSSA-N 310.353 2.661 30 50 DFEA CNC(=O)[C@H]1CCC[C@H]1Nc1ccc(Br)cc1C#N 390833815 NLQOVRGEGAGSTB-WCQYABFASA-N 322.206 2.647 30 50 DFEA CC1(C)CCCN1C1CCN(CCO[C@@H](C#N)C2CC2)CC1 2325771891 ZBJMLNPMBUFYSU-KRWDZBQOSA-N 305.466 2.644 30 50 DFEA C[C@@H](c1cccc(C#N)c1)N(C)S(=O)(=O)N1CCCCCC1 332397176 YRAXVYCMODEAKW-AWEZNQCLSA-N 321.446 2.672 30 50 DFEA CC1(C)OB(c2cnc(Cl)c(OCC3CC3)c2)OC1(C)C 252489948 KFQABNRBYLBGAA-UHFFFAOYSA-N 309.602 2.823 30 50 DFEA C[C@](O)(C/C(O)=N/C1(c2ccc3c(c2)OCO3)CC1)C1CC1 328885229 YZQHEIIEHTXRFW-INIZCTEOSA-N 303.358 2.912 30 50 DFEA Cc1cc2c(cc1C)O[C@@H](C(=O)Nc1nn(C(C)C)cc1C#N)C2 161063635 NPNCIPIPICSVHN-MRXNPFEDSA-N 324.384 2.895 30 50 DFEA C=CCN(Cc1ccc(F)cc1)C(=O)COc1cccnc1 55325783 KMCPYRCWIXYPDI-UHFFFAOYSA-N 300.333 2.814 30 50 DFEA C=CCNCC[C@@H]1CCC(=O)N1[C@H](C)c1ccc(OC)cc1 299777632 LIMZLVOWJPIBAK-ZBFHGGJFSA-N 302.418 2.913 30 50 DFEA C#CCOc1ccccc1NC(=O)N1CCC(c2ccn[nH]2)CC1 188120659 WHAPUQWUCIGUBP-UHFFFAOYSA-N 324.384 2.833 30 50 DFEA Cc1cc(NC(=O)Nc2ccn(CCC#N)n2)ccc1[N+](=O)[O-] 191620154 UYQPIFHFHMBXNJ-UHFFFAOYSA-N 314.305 2.657 30 50 DFEA CN/C(=N\S(=O)(=O)c1ccc(C)cc1C)c1ccccc1 4754797 ABXRRHCIGJKBIH-UHFFFAOYSA-N 302.399 2.658 30 50 DFEA N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2 202983 NPOPXYSUJPIWGH-UHFFFAOYSA-N 315.442 2.937 30 50 DFEA C=C[C@@](C)(CCOC)C(=O)N1CCC(C2CCOCC2)CC1 225466616 SUTMUBQNHQSXIU-SFHVURJKSA-N 309.450 2.880 30 50 DFEA CC(C)n1cc(C(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)cn1 253421628 YZUMRSAVLAGCIQ-KRWDZBQOSA-N 324.384 2.549 30 50 DFEA C[C@]1(CNCc2cnc3ccc(C#N)cn23)CCO[C@@H]1C1CC1 368775301 PNWPNTRPDBERFU-QZTJIDSGSA-N 310.401 2.501 30 50 DFEA COC[C@H](C)NC(=S)N/N=C(\C)[C@@H]1C[C@H]1c1ccccc1 585145947 DIHCFUHSKAINKS-AMRFCKQTSA-N 305.447 2.665 30 50 DFEA Fc1ccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)cc1 2506503 PCUPFSYVZCGPGM-CAOOACKPSA-N 317.345 2.875 30 50 DFEA Cc1cn2c(n1)CC[C@@H](CN(C)c1nc(Cl)c(C#N)s1)C2 1875289330 IYKGNPVWSCVYFK-JTQLQIEISA-N 321.837 2.872 30 50 DFEA CC1(C)CN(C(=O)[C@@H]2C[C@H]2c2ccc(C#N)cc2)C(C)(C)[C@H]1O 2325815479 MQQZZMBQBSXUMP-UXLLHSPISA-N 312.413 2.670 30 50 DFEA CC1(C)CC(=O)C([C@@H]2COC3=C2C(=O)CC(C)(C)C3)C(=O)C1 100743489 GIQGPYDPRLFQNK-JTQLQIEISA-N 304.386 2.850 30 50 DFEA biogenic CN(C)/C=C/C=C/C(=O)[C@H]1CCC/C(=C\C=C\N(C)C)C1=O 100311526 JGRQCYCZQOWESW-OXLZMLDSSA-N 302.418 2.558 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/CCn1cccc1 328613860 UMJKJUXGZBCUGX-HOCLYGCPSA-N 316.405 2.573 30 50 DFEA CC(C)c1cccc(S(=O)(=O)Nc2ncccc2C#N)c1 186703988 BSHPNELOCFTTEV-UHFFFAOYSA-N 301.371 2.877 30 50 DFEA C#CCCC1(CCNC(=O)CC2(C)Oc3ccccc3O2)N=N1 2325901198 XWRMARDRZQFBOJ-UHFFFAOYSA-N 313.357 2.646 30 50 DFEA C=CCn1cc(CN2CC[C@](O)(c3ccccc3C)C2)c(C)n1 55271892 KVGGGEFPAXIRLV-LJQANCHMSA-N 311.429 2.779 30 50 DFEA COc1nccc(N2CCC[C@H](OCc3cccnc3)C2)c1C#N 77322419 RZPHJHLHPXYDTJ-HNNXBMFYSA-N 324.384 2.542 30 50 DFEA CCc1cc(C#N)ccc1NC(=O)NCC1(Cn2cccn2)CC1 95497239 LNRDAJNUDRQISW-UHFFFAOYSA-N 323.400 2.919 30 50 DFEA N#Cc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1 826789765 KTXLBBNNLUOEHS-UHFFFAOYSA-N 309.373 2.585 30 50 DFEA C[C@@H]1CCCCN1c1cccc(B2OC(C)(C)C(C)(C)O2)n1 169968903 HLWDXMUNKIFABA-CYBMUJFWSA-N 302.227 2.760 30 50 DFEA in-vitro COc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1 1303184 OWIZHKROMZVOAM-RQZCQDPDSA-N 311.370 2.520 30 50 DFEA Cc1nc2c(s1)[C@@H](N(C)C(=O)c1ccc(C#N)[nH]1)CCC2 131109891 YRXDEPIIHSNDMX-ZDUSSCGKSA-N 300.387 2.801 30 50 DFEA C=CCCCc1cn([C@@H]2CCCN(C(=O)[C@@H]3C[C@H]3CF)C2)nn1 1875324051 ZSJTVQAHNGCNTN-NUEKZKHPSA-N 320.412 2.556 30 50 DFEA C#CCCC1(CCN2C(=O)N[C@](CC)(c3ccccc3)C2=O)N=N1 2325891622 RAMGSORBKMKOBL-GOSISDBHSA-N 324.384 2.809 30 50 DFEA C=CCC[C@H](NC[C@@H](c1cnn(C)c1)N(C)C)c1ccco1 225605373 UINGYWGGKYFSSI-HOTGVXAUSA-N 302.422 2.913 30 50 DFEA N#Cc1ccc(CN2CCCC[C@@H]2CN2CCCC2=O)cc1F 364472728 OPEJMVULXILXLI-MRXNPFEDSA-N 315.392 2.674 30 50 DFEA Cn1cc(CN2CCCC[C@@H]2c2noc(C3CC3)n2)cc1C#N 365254693 IKZIGQVJRODQEC-OAHLLOKOSA-N 311.389 2.884 30 50 DFEA C=CCn1c(SC[C@H]2CCCCO2)nnc1C1CCNCC1 426389697 OGVDMPDDWRTMGW-CQSZACIVSA-N 322.478 2.592 30 50 DFEA Cc1cc(C(=O)N(C)[C@H](C)CC#N)c(C)n1[C@@H]1CCCOC1 599328846 AEQCMTBHEDNXSS-IUODEOHRSA-N 303.406 2.831 30 50 DFEA C=CCN1C[C@@H](C)N(C(=O)c2c(C)cccc2OC)C[C@H]1C 1506413578 JADXBCXQTLQCQA-HUUCEWRRSA-N 302.418 2.724 30 50 DFEA C#CCCCCCNC(=O)c1cc(Br)cc(N)c1N 1875370497 QZRIJRUWLHFDES-UHFFFAOYSA-N 324.222 2.537 30 50 DFEA C=CCN/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1CCC 100163431 CWHXTAIATCEQDG-SDNWHVSQSA-N 314.345 2.757 30 50 DFEA C=C1CCN(C(=O)c2ccc(C(=O)N3CCC(=C)CC3)o2)CC1 268983944 IJFQIHQGECKMTQ-UHFFFAOYSA-N 314.385 2.864 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1 4985992 AXIYCFYPYAVROC-UHFFFAOYSA-N 316.382 2.651 30 50 DFEA Cc1nc(C[C@H]2CCCN(c3ccc(Cl)c(C#N)n3)C2)no1 267257269 VVYMZYFZNABUSY-LLVKDONJSA-N 317.780 2.757 30 50 DFEA CC1(C)OB(c2cccc([C@H](F)C(F)(F)F)n2)OC1(C)C 1857787317 FSVLENVMWKLCRQ-JTQLQIEISA-N 305.080 2.954 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](C)N2CCc3ccccc32)N=N1 952883777 ZUYPSMKPXJLGIJ-HNNXBMFYSA-N 324.428 2.910 30 50 DFEA Cc1ncc(/C(O)=N/C[C@@H]2C[C@H](F)CN2Cc2cccs2)[nH]1 328654550 XOKSFJMVNRBCLO-RYUDHWBXSA-N 322.409 2.697 30 50 DFEA CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC#N)c1ccccc1 408513994 PVGSJUMIZPROKK-AWEZNQCLSA-N 317.389 2.672 30 50 DFEA C=CCc1cc(CN(C[C@H]2CCC(=O)N2)C(C)C)ccc1OC 1506421594 KCYMESCKLCPUAC-QGZVFWFLSA-N 316.445 2.913 30 50 DFEA C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1ccc(C)cc1 12570825 KEJLQOGMDMQCGN-VVLLMFOMSA-N 304.371 2.587 30 50 DFEA O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1 13208156 XSIWBLKATDEZSB-UHFFFAOYSA-N 320.328 2.827 30 50 DFEA Cc1nnsc1CN1CCC(B2OC(C)(C)C(C)(C)O2)CC1 952992699 RIXYVJTYESTGEW-UHFFFAOYSA-N 323.271 2.905 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccccc2[C@H]2CNC(=O)C2)N=N1 2325892912 PQMPRRLPBOVJSF-CYBMUJFWSA-N 324.384 2.584 30 50 DFEA COC(=O)[C@H]1C(=O)/C(=C\Nc2ccccc2C)C(=O)CC1(C)C 100673108 UUUORTXBIWGDLY-KUGGDMIFSA-N 315.369 2.648 30 50 DFEA CC(C)Nc1ncc(-c2c(C#N)c(N)nc3c2CCCC3)cn1 67909669 LHYJYTZCVLOROV-UHFFFAOYSA-N 308.389 2.692 30 50 DFEA N#Cc1ccc(NCc2ccccc2CN2CCC[C@H]2CO)cn1 225513753 NNEBCCAUXFNVKY-IBGZPJMESA-N 322.412 2.522 30 50 DFEA CC[C@@H](C)Cc1nc(-c2cc(C#N)c[nH]2)n(CC(C)(C)O)n1 822619967 BVYJDPFJIUOKRN-LLVKDONJSA-N 301.394 2.504 30 50 DFEA Cc1csc(NC(=O)N(CCO)Cc2ccccc2)c1C#N 408519070 WUNXIPAJZVLSNK-UHFFFAOYSA-N 315.398 2.955 30 50 DFEA CCc1c(C#N)c(N)nc(SCC(=O)c2ccccc2)c1C#N 19337964 LNWWAWFKMDMSKA-UHFFFAOYSA-N 322.393 2.945 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)c1 225682383 PIWXZENJUUBYNJ-ZWKOTPCHSA-N 324.355 2.840 30 50 DFEA C=C(C)CN1CCC(NC(=O)Nc2cnn(C(C)(C)C)c2)CC1 161520138 KBDNQTGAINAWBS-UHFFFAOYSA-N 319.453 2.800 30 50 DFEA CC(C)(C)NC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170004316 ZNBWACVGAQHNLR-UHFFFAOYSA-N 303.211 2.514 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@H]1Cc2ccccc21 328614997 APDZKOONKDRCBW-FRFSOERESA-N 311.385 2.794 30 50 DFEA C[C@@H](O)C[C@@H]1CCCN1c1nc2cc(Cl)ccn2c1C#N 286047394 ANPLNOIUSQZBHN-PWSUYJOCSA-N 304.781 2.599 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(OC)cc2)C(C(=O)OC)=C1C 112597 YIEDZVBPCHRXDB-PTNGSMBKSA-N 313.353 2.554 30 50 DFEA CC#CC(=O)NCc1cc(Oc2ccc(F)c(F)c2)ccn1 1875363212 GRZQMVLCSKKHEL-UHFFFAOYSA-N 302.280 2.792 30 50 DFEA CCC(=O)Nc1ccc(N/C(N)=N\c2nc(C)cc(C)n2)cc1 6349575 JUFMPFXTTABSMC-UHFFFAOYSA-N 312.377 2.500 30 50 DFEA COc1ccc2c(ccc[n+]2CC(=O)c2ccccc2[N+](=O)[O-])c1 2544943 UZJPOKGFUFQLNE-UHFFFAOYSA-N 323.328 2.927 30 50 DFEA CC1(C)CC(=O)C(=CNCCCNC2CCCCC2)C(=O)C1 100379480 GZUUWDGQVHOJQJ-UHFFFAOYSA-N 306.450 2.731 30 50 DFEA CCc1ccc(-c2cc(-c3cnc(N)nc3)c(C#N)c(N)n2)cc1 67675528 POXUUAUSFKDPGN-UHFFFAOYSA-N 316.368 2.804 30 50 DFEA CC1(C)OB(c2ccccc2C(=O)NC2CCCC2)OC1(C)C 170004610 FZNGBCOKSMDAKU-UHFFFAOYSA-N 315.222 2.658 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)c1ccoc1C 328609290 CRLVODYZESDGGI-ZFWWWQNUSA-N 303.362 2.773 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)N(C)CC1(O)CCCCCC1 366705715 XCZLFYVKPVRYLN-JKSUJKDBSA-N 324.465 2.694 30 50 DFEA N#Cc1ccnc(N2CC[C@](F)(c3cc(F)cc(F)c3)C2)n1 450512221 CXXIBLSXTILMMK-OAHLLOKOSA-N 304.275 2.702 30 50 DFEA N#Cc1cc(N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)ccn1 285065739 OXJABGSNCDSIMD-BBRMVZONSA-N 301.296 2.544 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(C)cc1 52853 OHZHNVRRMIGRMW-INIZCTEOSA-N 308.337 2.879 30 50 DFEA COc1ccc(C(C)C)cc1-c1c(C#N)c(N)nc2c1CNCC2 72162701 DKTUJGZAADNJLC-UHFFFAOYSA-N 322.412 2.980 30 50 DFEA C[C@@H]1C[C@H]1C(=O)[C@H](C#N)c1nc(O)c2ccc(Cl)cc2n1 239722314 CCBCTPQZCWLPDL-ONOSFVFSSA-N 301.733 2.821 30 50 DFEA N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O 91746452 GRNIDAZWBPYYKZ-RBUKOAKNSA-N 323.440 2.781 30 50 DFEA Cc1cc(C)c(C#N)c(N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)n1 91503744 GVLBVLIJCQBHAY-IAGOWNOFSA-N 310.445 2.881 30 50 DFEA CC#CCN[C@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 182308326 DWRCFBZPWHJXNZ-GOSISDBHSA-N 313.422 2.792 30 50 DFEA C=C(C)Cc1c(C)nn(CCC(=O)N[C@@H](CO)[C@H](C)CC)c1C 252532995 FQZOOHOZXNFUTG-DYVFJYSZSA-N 321.465 2.532 30 50 DFEA CC1(C)C[C@@]1(CNC(=O)C1(C#N)CCOCC1)c1ccccc1 299775527 GISCRLQTBBPBDC-LJQANCHMSA-N 312.413 2.791 30 50 DFEA N#Cc1ccc(N2CCN(Cc3ccncc3)CC2)c(Cl)c1 277733174 KEIRQJJOQDDSFK-UHFFFAOYSA-N 312.804 2.929 30 50 DFEA CC(C)c1nc2c(n1C)CCN(c1c(C#N)cccc1C#N)C2 170086266 COTASIAZMKKGBC-UHFFFAOYSA-N 305.385 2.850 30 50 DFEA C/N=C(/NC)NCCc1ccc(Oc2ccc(OC)cc2)cc1 162534072 XZWNHLLRNVZTEB-UHFFFAOYSA-N 313.401 2.825 30 50 DFEA C=CCn1c(SCCC(N)=O)nnc1-c1ccc(Cl)cc1 466401 DFOJAXXJEWBPTD-UHFFFAOYSA-N 322.821 2.752 30 50 DFEA CC(=O)C(=Cc1cc(=O)c(OCc2ccccc2)co1)C(C)=O 2532457 KYBYXJDBDFXKMS-UHFFFAOYSA-N 312.321 2.780 30 50 DFEA CN(C[C@@H]1CCc2nccn2C1)c1ncc(C#N)cc1Cl 328627302 MPIUVAJQVQLBQI-NSHDSACASA-N 301.781 2.502 30 50 DFEA C=CCc1cc(-c2nccn2[C@@H](C)Cn2cncn2)ccc1O 71759637 REXWURYVFKMTBQ-ZDUSSCGKSA-N 309.373 2.837 30 50 DFEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)CCc1c(C)noc1Cl 281306979 IGLJXVLKDVSXBF-BXUZGUMPSA-N 312.797 2.666 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCn1nnc2ccccc21 213092497 GQQYNGWJSLHFOM-GJZGRUSLSA-N 310.401 2.943 30 50 DFEA Cc1noc([C@H](NCc2ccc(C#N)s2)C2CCOCC2)n1 343405456 SGDNXZGXUYYRMD-CQSZACIVSA-N 318.402 2.569 30 50 DFEA Cc1ccc(CN2CCC[C@@H]2C[C@H](O)c2cnn(C)c2)cc1C#N 859222982 YXLUOOMSSIHNMA-MOPGFXCFSA-N 324.428 2.688 30 50 DFEA C#CCCC1(CCC(=O)NC2(c3ccc(O)nc3)CCC2)N=N1 2325891986 SVNHKCKRCKOKAT-UHFFFAOYSA-N 312.373 2.638 30 50 DFEA C=CCc1cc(C(=O)NCc2cccc(CO)c2)ccc1OC 820505679 SRXHMJGNXZJJED-UHFFFAOYSA-N 311.381 2.846 30 50 DFEA COCCOc1ccc(C#N)cc1NC(=O)c1cccs1 170594211 FFWIWAOLFIXJPL-UHFFFAOYSA-N 302.355 2.897 30 50 DFEA CCN(CC)S(=O)(=O)/N=C/c1ccc(Cl)c(Cl)c1 3159431 HQGXFMNKPHQRNU-RIYZIHGNSA-N 309.218 2.999 30 50 DFEA C=CC[C@@H](C)NC(=O)c1ccccc1I 116856533 ZSJIMRHPYPGRNT-SECBINFHSA-N 315.154 2.986 30 50 DFEA CN(/C(O)=N/C1CC(F)(F)C1)[C@H]1CCO[C@@H]1c1cccnc1 329199998 VCMBKXGMQKBIGK-QWHCGFSZSA-N 311.332 2.555 30 50 DFEA Cc1ccc(OC2CN(Cc3cc(C#CCO)cs3)C2)cc1 216273982 VETSQHWKQJOZIW-UHFFFAOYSA-N 313.422 2.664 30 50 DFEA O=[S@@+]1(O)CC[C@@H](NC(=S)SCc2ccccc2)C1 334158959 KTZPXGUSOUTHAK-LLVKDONJSA-P 302.466 2.539 30 50 DFEA Cc1nc(O)cc([C@H]2CCCN(c3cc(C)c(C#N)c(C)n3)C2)n1 2356137123 GGEILUJIWGTWPI-AWEZNQCLSA-N 323.400 2.758 30 50 DFEA N#Cc1ccnc(N2CCC[C@H]2Cc2cc(F)ccc2F)n1 418982383 RSRDQEWDFZQQNH-AWEZNQCLSA-N 300.312 2.838 30 50 DFEA Cc1ccccc1[C@H](CNC(=O)c1ccccc1C#N)N(C)C 534667021 LBTZYFKKKBPSRB-SFHVURJKSA-N 307.397 2.899 30 50 DFEA CCCCCCCCN[C@@H]1C[C@H](C(=O)O)C[C@@H]1n1ccnn1 1615002033 ASEIZJYCXSRCCX-ZNMIVQPWSA-N 308.426 2.633 30 50 DFEA CCOC(=O)Cc1csc(N/N=C\c2ccccc2OC)n1 5010195 UTORILLYIZTSAW-SXGWCWSVSA-N 319.386 2.703 30 50 DFEA N#Cc1c(NC(=O)CSc2ncccn2)sc2c1CCC2 77236 MHFOQCMTZFBWOJ-UHFFFAOYSA-N 316.411 2.629 30 50 DFEA N#CCC1(O)CN(c2nc(-c3ccccc3)nc3ccccc23)C1 170086221 PDTNKGNLFCWMDH-UHFFFAOYSA-N 316.364 2.762 30 50 DFEA CN(c1ccccc1)[C@@H]1CCN(C(=O)Cc2ccc(C#N)cc2)C1 598379080 PGLIWQYANKPNIJ-LJQANCHMSA-N 319.408 2.838 30 50 DFEA CN1C(=O)C[C@@H](CNc2cccnc2C#N)[C@@H]1c1ccccc1 378063783 XSGLUIKUWSMNJG-KSSFIOAISA-N 306.369 2.585 30 50 DFEA CC(C)CN(Cc1ccc(C#N)cc1)c1nc(C2CC2)nc(=N)[nH]1 2325792776 LNIZZYKGWKUSTG-UHFFFAOYSA-N 322.416 2.696 30 50 DFEA CCc1cc(C#N)c(NC(=O)[C@@H]2CCCc3c2ncn3C)s1 2325805734 NTUQCRQLADVACB-GFCCVEGCSA-N 314.414 2.974 30 50 DFEA CN(C)c1ccc(C2=C(O)C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1 1714889 HERJDZWHZQOZLU-UHFFFAOYSA-O 321.400 2.740 30 50 DFEA in-vitro Cc1ncc2c(n1)[C@]1(CCCN(c3cccc(C#N)n3)C1)CC2 2356145942 YFEAISKPAXUXKO-GOSISDBHSA-N 305.385 2.536 30 50 DFEA O=C1C(=CNCCCNC2CCCCC2)C(=O)c2ccccc21 100379486 BYNZLBWQAKGQSD-UHFFFAOYSA-N 312.413 2.852 30 50 DFEA COc1ccncc1N=C(O)c1coc(C2CCOCC2)n1 328837844 XXVBJTUDARJDCT-UHFFFAOYSA-N 303.318 2.609 30 50 DFEA N#Cc1cccnc1N[C@@H]1CC(=O)N(CCCc2ccccc2)C1 72158651 CUKIPGLBWFVOBM-QGZVFWFLSA-N 320.396 2.599 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1cc(F)ccc1C#N 284657511 DCRMXSQQUCFYOC-FGTMMUONSA-N 318.392 2.713 30 50 DFEA Oc1ccc(C=Nn2c(S)nnc2-c2ccccc2)c(O)c1 252429425 MVSQTHLGAZOAJC-UHFFFAOYSA-N 312.354 2.527 30 50 DFEA CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)=CC1=O 203591562 GJEFRVPIVCXFQI-UHFFFAOYSA-N 323.198 2.712 30 50 DFEA COc1ccc(Cl)cc1C(=O)/N=C(\N)NCc1ccccc1 25579673 YMWSKSKXIWKDTA-UHFFFAOYSA-N 317.776 2.593 30 50 DFEA CSc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1 5229900 RZYWHOPOHRFRMI-VBKFSLOCSA-N 311.432 2.871 30 50 DFEA COCCOc1ccc(C#N)cc1NC(=O)NC1CCCC1 182446971 ADGRXMFPYJZJJD-UHFFFAOYSA-N 303.362 2.648 30 50 DFEA CC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 5613557 GNUXCGNYOILIKZ-UHFFFAOYSA-N 319.178 2.822 30 50 DFEA C=CCN1C(=O)/C(=N\Nc2ccccc2C(=O)O)c2ccccc21 13459045 KEZCNBHHDFUDIT-SILNSSARSA-N 321.336 2.734 30 50 DFEA CC1(C)[C@@H]2CN(/C(O)=N/CC[C@@H]3COc4ccccc4O3)C[C@H]21 330082886 QHEJRSCTALLBEX-MGPQQGTHSA-N 316.401 2.718 30 50 DFEA CNC(=O)CCN(C)c1c(C#N)cnc2c(Cl)cc(C)cc12 253393149 UMMUZPAXVRJRLN-UHFFFAOYSA-N 316.792 2.641 30 50 DFEA C=CC[C@H](C(=O)N(C)C[C@H](O)c1cccnc1)c1ccccc1 952995239 FWMUTJPNVRVQGJ-ROUUACIJSA-N 310.397 2.933 30 50 DFEA N#Cc1[nH]c(=NCc2cc3n(n2)CCCC3)ccc1C(F)(F)F 1875270092 FPUCRWPQUADGEY-UHFFFAOYSA-N 321.306 2.539 30 50 DFEA CNc1cc(OC(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1 170004943 YANXMOMPNPKTCZ-UHFFFAOYSA-N 317.116 2.926 30 50 DFEA O=S1(=O)CCCC[C@H]1/C(O)=N/CCc1cccc2[nH]ccc12 328659431 STEGMLTWCGQAAT-HNNXBMFYSA-N 320.414 2.634 30 50 DFEA C[C@@H]1C[C@@H](/N=C(/O)CCc2cnccn2)C(=O)N1c1ccccc1 328588975 VLOJSBSUBVEOOZ-CZUORRHYSA-N 324.384 2.560 30 50 DFEA CCn1cc(CN2CCCN(c3ccnc(C)c3)CC2)cc1C#N 72151169 UBNZOSOAGMHMGD-UHFFFAOYSA-N 323.444 2.795 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)c1 339436606 KJTYFOUXRPQFFM-IAGOWNOFSA-N 310.328 2.645 30 50 DFEA Cc1noc(C)c1CO[C@@H]1CCN(c2c(C#N)cccc2C#N)C1 302902530 UDUUHNJXGXLLBF-MRXNPFEDSA-N 322.368 2.830 30 50 DFEA CCn1cc(CN2CCC(OCc3cccnc3)CC2)cc1C#N 72173861 RSPILZOREVHVHV-UHFFFAOYSA-N 324.428 2.956 30 50 DFEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1onc2c1CCCC2 670474100 USGCSARWJVQVFU-LBPRGKRZSA-N 304.390 2.555 30 50 DFEA C=CCN1CCN(C(=O)c2c(-c3ccccc3)noc2C)CC1 13323087 URQYKTWJNVJONY-UHFFFAOYSA-N 311.385 2.594 30 50 DFEA C=CCOc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 18155879 ZUNLRKLWLJZVBG-UHFFFAOYSA-N 323.396 2.609 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccn(C3CCOCC3)n2)N=N1 952880361 FYRWCPFSKQIXHR-UHFFFAOYSA-N 315.377 2.529 30 50 DFEA O=C(C[n+]1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 1667257 UVYQXGCQGKVLRH-UHFFFAOYSA-N 322.138 2.528 30 50 DFEA Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)ccc1Cl 4725332 DADZHGIOGHADFE-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA C=C(C)COc1ccc(C(=O)NC[C@H]2CC(CC)=NO2)cc1 55211104 CBHNTDHVFGHRLC-MRXNPFEDSA-N 302.374 2.926 30 50 DFEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2O 118927527 XBDIPICFPCBNBB-KHEZDBPNSA-N 302.414 2.626 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cc[nH]c2C)cn1 328620641 HETDRLYRLJWVJX-LSDHHAIUSA-N 302.378 2.764 30 50 DFEA N#C[C@@H]1CSCCN1C(=O)C1CC(c2cccc(F)c2)C1 377177897 HSVZSLBHMIIBJN-SSDMNJCBSA-N 304.390 2.787 30 50 DFEA CN(C)[C@@H](C(=O)NCc1ccc(C#N)cc1)c1cccc(F)c1 95369666 IHHJCCISCXUYCN-QGZVFWFLSA-N 311.360 2.616 30 50 DFEA CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1cc(C#CCO)cs1 828644676 YMIUBBDQKVRGMC-UHFFFAOYSA-N 317.458 2.745 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc3c2CCN(C)C3=O)N=N1 952881588 OICTXJJPMNGSPW-UHFFFAOYSA-N 324.384 2.609 30 50 DFEA C=CCC1(C(=O)NC2CCN(Cc3cccnc3)CC2)CCC1 192333139 HWQWVICNRKYBPE-UHFFFAOYSA-N 313.445 2.909 30 50 DFEA N#Cc1cc(CN2CCNC(=O)C[C@@H]2c2ccccc2)ccc1F 160958339 KJUHYQRBVLMKAE-GOSISDBHSA-N 323.371 2.761 30 50 DFEA C[C@@]1(C#N)CCCN(C(=O)NCCOCc2ccccc2)C1 534634809 WJEYZGNMDICVKD-KRWDZBQOSA-N 301.390 2.538 30 50 DFEA CC(C)(C)c1nc[nH]c1S(=O)(=O)Nc1cc(C#N)ccc1F 2325777255 OUXKMFPCJARBHF-UHFFFAOYSA-N 322.365 2.519 30 50 DFEA C/C(=N\O)c1ccc(N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 100796919 HJLSBIOYAYQNPN-SBQONWBNSA-N 318.760 2.907 30 50 DFEA C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C#N)cc1 109335323 YDZSUMJBAWIGQJ-AWEZNQCLSA-N 315.417 2.999 30 50 DFEA CC[C@H](Oc1ccccc1C)C(=O)NCc1cncc(C#N)c1 1413611456 FFOMAEQRXAXCCG-INIZCTEOSA-N 309.369 2.736 30 50 DFEA Cn1cnnc1[C@H]1CCCN1c1ccc2cc(C#N)ccc2n1 301949764 DBXMEECBFCOIJP-OAHLLOKOSA-N 304.357 2.576 30 50 DFEA C=CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S 5005740 JMSTVMZVXVQDAA-DHZHZOJOSA-N 306.368 2.982 30 50 DFEA COc1cc(/C=N/N=C/c2ccc(O)c(OC)c2)ccc1O 1635826 GGQDJSIYHIRXDW-BEQMOXJMSA-N 300.314 2.568 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)C(=O)N(C)C3)N=N1 2325886454 ZJAOIQLAPKYBDS-UHFFFAOYSA-N 310.357 2.566 30 50 DFEA C#CCCC1(CCC(=O)NCc2c(C)nc3ccccn23)N=N1 2325892874 MYLWALQQTZCPGO-UHFFFAOYSA-N 309.373 2.615 30 50 DFEA COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1 453650 KBTXZCMFENOQGT-UHFFFAOYSA-N 302.355 2.562 30 50 DFEA N#Cc1c(NC(=O)/C=C\C(=O)O)sc2c1CCCCCC2 100548049 QVCOOENEXPULTC-FPLPWBNLSA-N 304.371 2.858 30 50 DFEA CCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 28539157 VCRXMSMANOGRCM-ZDUSSCGKSA-N 315.410 2.951 30 50 DFEA CCN1CC[C@H](N(C)C(=O)Nc2cccc(C#N)c2)C[C@H]1C 252671640 NVXHJZLUKJMEAM-CJNGLKHVSA-N 300.406 2.895 30 50 DFEA COc1ccccc1N1CCN(/N=C/c2ccc(F)cc2)CC1 46771 DBGSEKJWIBEPDF-XSFVSMFZSA-N 313.376 2.990 30 50 DFEA CCCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 405175515 BFZJUMSHKYZWSQ-UHFFFAOYSA-N 322.189 2.656 30 50 DFEA N#CC1(CNC(=O)c2n[nH]cc2-c2ccncc2)CCCCC1 1875317248 SQOCRZBJIONVHY-UHFFFAOYSA-N 309.373 2.676 30 50 DFEA CCS[C@@H]1CC[C@@H](N(C)CC(=O)N[C@](C)(C#N)C(C)C)C1 110642183 NUYVRXUXXPDSAB-IIAWOOMASA-N 311.495 2.647 30 50 DFEA Cn1nccc1[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C#N 225578515 RPDMXZYBTWKFEH-INIZCTEOSA-N 311.345 2.932 30 50 DFEA C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1CC(C)=NO1 55060675 YSPHEJNZMARJEY-INIZCTEOSA-N 302.374 2.765 30 50 DFEA CCCC(=O)N1CCC[C@H]1/C(O)=N/CCc1nc(C)oc1C 328857371 XVQWPBWJEBCMOU-AWEZNQCLSA-N 307.394 2.582 30 50 DFEA COC(=O)c1cc(N=C(O)CCc2cnn(C)c2)c(C)s1 328599166 QEFOTAFFALDGIQ-UHFFFAOYSA-N 307.375 2.797 30 50 DFEA N#Cc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1 92081480 LLEPBPZRMTZOQC-UHFFFAOYSA-N 305.385 2.552 30 50 DFEA CC(C)n1ccc(C(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)n1 292129717 IGRFUTHROLBFFN-CVEARBPZSA-N 308.385 2.843 30 50 DFEA N#Cc1nccnc1NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1 301165288 IIHLUOPFEFZHMO-NSHDSACASA-N 315.327 2.565 30 50 DFEA CN(C(=O)C[C@H](n1cccn1)C(F)(F)F)c1ccccc1C#N 598818879 MUMFEBDSDXKIFB-ZDUSSCGKSA-N 322.290 2.911 30 50 DFEA CCCC[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H](C(C)C)O1 1857738722 VMDHDUJWTYSUHM-GDBMZVCRSA-N 303.406 2.942 30 50 DFEA N#Cc1c[nH]c2c(F)c(F)c(F)cc2c1=N[C@@H]1C[C@H]2CC[C@H]1O2 328587634 DOUHOIOZYUGIJL-GGZOMVNGSA-N 319.286 2.677 30 50 DFEA O=C(/C=C/c1ccnn1CC1CCC1)c1cnc2ncccn12 952879477 RGTFBIMVHTUDGV-AATRIKPKSA-N 307.357 2.622 30 50 DFEA Cc1ccc(S[C@H](C)C(=O)O/N=C(\N)c2ccccn2)cc1 4832081 VEPMFCSZXANDHL-GFCCVEGCSA-N 315.398 2.734 30 50 DFEA CN1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1 4954725 QQGZERBUPPLUTO-UHFFFAOYSA-N 302.765 2.618 30 50 DFEA Cn1ncc(-c2cc(-c3cccnc3)nc(N)c2C#N)c1C1CC1 67967591 WWBZJIDUMCVBDQ-UHFFFAOYSA-N 316.368 2.875 30 50 DFEA CC(O)=Nc1c[nH]nc1[C@@H]1CCCN(c2nnc(C3CC3)o2)C1 329180038 DFXUWSDKCHZDCA-LLVKDONJSA-N 316.365 2.662 30 50 DFEA N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCC[C@H](O)C2)CC1 1074565250 QWEVSHRHEGWBPU-WBVHZDCISA-N 312.413 2.621 30 50 DFEA Cn1cc([C@H]2OCCC[C@@H]2Nc2ncc(C#N)cc2Cl)cn1 275580282 PAJUWSVFSQVIPU-UONOGXRCSA-N 317.780 2.672 30 50 DFEA CC(C)NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745896 GMMSXWMQBQDLFH-UHFFFAOYSA-N 304.199 2.516 30 50 DFEA in-vitro C=C(C)CN(CC)C(=O)Nc1ccc(C(=O)OC)cc1N(C)C 170612039 RPLWBVXAJABQLT-UHFFFAOYSA-N 319.405 2.969 30 50 DFEA Cn1nc([C@@H]2CCCOC2)cc1NC(=O)C1CCC(C#N)CC1 1875274360 VMHKPTNLYPEFHI-JXQTWKCFSA-N 316.405 2.583 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CCc3cc(F)ccc3O2)N=N1 2325891583 PEBSROPMRXLBLJ-OAHLLOKOSA-N 315.348 2.601 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc(Cl)c(C(=O)O)c2)N=N1 2325900629 CGXKWFGKIGXALL-UHFFFAOYSA-N 319.748 2.734 30 50 DFEA C=CCn1nnnc1SCC(=O)Nc1cc(Cl)ccc1C 8020431 AOYGAMRFRWGNSJ-UHFFFAOYSA-N 323.809 2.552 30 50 DFEA COc1ccc2c(c1OC)C1=CC(=O)CC[C@]13CCN(C)[C@@H]3C2 100808287 NTBUZVDJIPAXSX-APWZRJJASA-N 313.397 2.697 30 50 DFEA N#Cc1ccc(CNc2cc(N[C@H]3CCCOC3)ncn2)cc1 328627662 GLILDRWPMVPTTE-HNNXBMFYSA-N 309.373 2.551 30 50 DFEA N#CC1(NC(=O)c2cc(-c3ccccc3)ns2)CCOCC1 328794393 BLTMEIYZOSZBJX-UHFFFAOYSA-N 313.382 2.613 30 50 DFEA CC1(C)OB(c2ccc(C(=O)NC3CCCC3)cc2)OC1(C)C 169745815 ZEYNCUYCJKNKER-UHFFFAOYSA-N 315.222 2.658 30 50 DFEA in-vitro COc1cc(OCC(=O)Nc2cccc(F)c2)ccc1C#N 170614886 VFVKKQFFYNVAQD-UHFFFAOYSA-N 300.289 2.723 30 50 DFEA Cc1ncc(CO)c(/C=N/N=C/c2ccc(Cl)cc2)c1O 3003132 ZLJDHBMFLMWOMX-WLYPEFFOSA-N 303.749 2.694 30 50 DFEA CCOc1cccc(CN(CCO)Cc2ccccc2C#N)c1 55195910 ARUBKXHYTBCOOH-UHFFFAOYSA-N 310.397 2.951 30 50 DFEA C[C@H](N[C@H](C)c1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 127496242 CFZWKDUWJNDAGG-CABCVRRESA-N 324.428 2.940 30 50 DFEA CC(C)c1cc(C(=O)N2CCn3nc(C#N)cc3C2)cs1 584889010 OHGSEQLHPANILA-UHFFFAOYSA-N 300.387 2.596 30 50 DFEA Cc1cc(C#N)cc(NS(=O)(=O)c2ccc(Cl)nc2)c1 308207975 JJHDGGTTWUDFJH-UHFFFAOYSA-N 307.762 2.716 30 50 DFEA C#Cc1cccc(N(C(=O)[C@H]2CCCc3nncn32)C(C)C)c1 2325776383 GPRWKKCAYGNNEA-MRXNPFEDSA-N 308.385 2.578 30 50 DFEA N#Cc1cc2c(nc1S(=O)(=O)Cc1ccccc1)CCCC2 74068 DGFQHJNXBZTLQU-UHFFFAOYSA-N 312.394 2.806 30 50 DFEA C=C(C)C(=O)O[C@@]1(C(F)(F)F)Oc2cc(C)ccc2NC1=O 3629233 PSEOZXIJUNTMJP-ZDUSSCGKSA-N 315.247 2.704 30 50 DFEA aggregator COc1cccc([C@@H]2C[C@H](O)CN2c2nccc(C)c2C#N)c1 283433840 HNRAKKOWIYFKJB-YOEHRIQHSA-N 309.369 2.583 30 50 DFEA CCOc1cccc(Cl)c1CN1CCO[C@@H](/C(O)=N/C)C1 328596918 BNFMTTKEFDTBDS-CQSZACIVSA-N 312.797 2.526 30 50 DFEA C#CCCC1(CCC(=O)N2CCC3(CCN(C)CC3)CC2)N=N1 952880455 GIUQATCCQDMZNL-UHFFFAOYSA-N 316.449 2.677 30 50 DFEA C=CCN1C(=O)COc2ccc(-c3nc(N)sc3C)cc21 11851906 RGYOWLBELUKQTO-UHFFFAOYSA-N 301.371 2.612 30 50 DFEA Cn1cc(C[N@]2C[C@H]2COc2c(C#N)ccc3ccccc23)cn1 1875378339 AHXBJCRJOHSPSZ-GAJHUEQPSA-N 318.380 2.708 30 50 DFEA Cc1cn(C(C)(C)C(=O)OCC2(C#N)CC2)nc1C(F)(F)F 869711673 KEAAKVFVRDSBTG-UHFFFAOYSA-N 315.295 2.792 30 50 DFEA CCOP(=O)(COS(=O)(=O)c1ccc(C)cc1)OCC 4352618 UOEFFQWLRUBDME-UHFFFAOYSA-N 322.319 2.924 30 50 DFEA in-vitro Cc1cc(C#N)cc(Sc2nc3nc(C)c(C)c(C)n3n2)n1 601106551 ZLGKEBWHKMECIA-UHFFFAOYSA-N 310.386 2.776 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccc(F)c(C#N)c1 284733005 IKXUSCBKZWZOKK-BPQIPLTHSA-N 318.392 2.713 30 50 DFEA CN1CCC[C@H]1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 97179416 JORRFKFCYDVUNU-KRWDZBQOSA-N 311.429 2.555 30 50 DFEA N#Cc1ccc(OCc2nc(C3C[C@@H]4CC[C@H](C3)N4)no2)cc1 871796872 PSTSVCOHHXUNHO-AGUYFDCRSA-N 310.357 2.518 30 50 DFEA Cc1cc(C2CCN(C(=O)N3CCC(C#N)CC3)CC2)on1 2325817896 BOUJCTLVCQWZTF-UHFFFAOYSA-N 302.378 2.518 30 50 DFEA C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=S 386505 NUGOGAUJLINRBD-QMTHXVAHSA-N 311.410 2.769 30 50 DFEA biogenic O=C(C[n+]1ccc(-c2ccncc2)cc1)c1cccc([N+](=O)[O-])c1 6276528 HJLJUYICFXCPDK-UHFFFAOYSA-N 320.328 2.827 30 50 DFEA COc1ccc(C2CC(=O)C(=CNCC(C)C)C(=O)C2)cc1 100606890 NCQQXTQZNPGACO-UHFFFAOYSA-N 301.386 2.840 30 50 DFEA Cc1nn(C)c2nccc(OCCCC3(C#N)CCOCC3)c12 289410380 PGWQWDCTWZQWEK-UHFFFAOYSA-N 314.389 2.756 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1CNCc1ccc(C#N)s1 275548562 NELIBGVXGPVLKN-BLLLJJGKSA-N 316.430 2.704 30 50 DFEA C=CCNC(=O)c1coc(COc2cccc3cccnc23)n1 12204638 LNVYUXQSXSIGIL-UHFFFAOYSA-N 309.325 2.718 30 50 DFEA CC(=O)N[C@@H]1CCCN(c2nc3ccccc3c(C)c2C#N)C1 450259100 DJIMOPANQFGPJG-CQSZACIVSA-N 308.385 2.520 30 50 DFEA C#CCCC1(CCC(=O)N[C@@]2(C(=O)O)CCCC(C)(C)C2)N=N1 952876242 IFDNYKHAZFQYRI-INIZCTEOSA-N 319.405 2.882 30 50 DFEA CC#CC(=O)N[C@H](C(C)C)C1CCN(C(=O)OC(C)(C)C)CC1 1875378573 GPZCSJRJQVKUHT-MRXNPFEDSA-N 322.449 2.798 30 50 DFEA Cc1noc(C)c1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328622581 IMPGUGVCXASOLW-HOCLYGCPSA-N 314.389 2.684 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCC[C@@H]1[C@H]1COCC[C@@H]1O 253396106 KKHXPZVIOOHKJR-ZACQAIPSSA-N 320.820 2.573 30 50 DFEA Cc1cscc1C/N=C(/O)N1CCCN(CC(F)F)CC1 328588662 UOZYBKYNIPTBOF-UHFFFAOYSA-N 317.405 2.743 30 50 DFEA Cc1nc(C)n(C[C@@H]2CCCN(c3c(C#N)cccc3C#N)C2)n1 302413581 HKRYEJYJYAXUDE-OAHLLOKOSA-N 320.400 2.555 30 50 DFEA CO[C@H]1C[C@H](N(C)C(=O)NCc2ccc(C#N)s2)C12CCC2 422234347 SHNJQDFKPIWNQN-KBPBESRZSA-N 319.430 2.719 30 50 DFEA CCn1c(CN(C)c2ccc(C#N)c(N)n2)nc2ccccc21 1875344308 BPJBXFWABXZSBC-UHFFFAOYSA-N 306.373 2.541 30 50 DFEA C#CCCC1(CCNC(=O)c2ccccc2-c2nnc(C)o2)N=N1 2325887463 UINIUXFFEXYHGX-UHFFFAOYSA-N 323.356 2.740 30 50 DFEA C#CCCC1(CCNC(=O)c2c(OC)ccc3ncccc23)N=N1 2325891474 IZJHCFRRGCKXMF-UHFFFAOYSA-N 322.368 2.939 30 50 DFEA C#CCOC(=O)/C(=C/c1ccc(C)cc1)NC(=O)c1ccccc1 2832755 MPSQQNDBJGXYNK-JXAWBTAJSA-N 319.360 2.942 30 50 DFEA CCCC[C@H]1S/C(=N/N=C/c2ccccc2OC)NC1=O 6778679 HSUUYCQJAWCNDR-BVTUPMQUSA-N 305.403 2.807 30 50 DFEA COCc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1 9261031 FOINDMVCKOLIME-UHFFFAOYSA-N 313.748 2.650 30 50 DFEA C=C(C)COc1ccc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](O)C3)cc1 101918014 MVYSQEIRMXQNGD-ZSHCYNCHSA-N 301.386 2.769 30 50 DFEA CCCn1cc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)cn1 328631691 RHYMVSNNCDTRMF-OAHLLOKOSA-N 316.409 2.545 30 50 DFEA C[C@H]1Cc2c(ncn2CC(=O)NC2(C#N)CCCCC2)C[C@H]1C 295884575 HNRVLENELHAIIB-KGLIPLIRSA-N 314.433 2.597 30 50 DFEA CCC#CCN1CCC(CNC(=O)c2cc(C)oc2C)CC1 952966295 HXHIVEQQPZGYPM-UHFFFAOYSA-N 302.418 2.752 30 50 DFEA C[C@H]1C[C@@H](C)CN(S(=O)(=O)Cc2ccc(F)cc2C#N)[C@H]1C 408460973 SKNLNIQKTIFTES-AGIUHOORSA-N 324.421 2.894 30 50 DFEA COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c([N+](=O)[O-])c1 4016561 LOUJLOAQMJSNCU-OVCLIPMQSA-N 317.257 2.968 30 50 DFEA Cn1c(=N[C@H]2Cc3ccc(C#N)cc3C2)[nH]c2c(F)cccc21 1875331913 ZFABFUBJIZEWFT-AWEZNQCLSA-N 306.344 2.585 30 50 DFEA Cn1cc(C[N@]2C[C@@H]2COc2cccc3ccc(C#N)cc23)cn1 1875378895 KVHJMZOROZNRIZ-UZUQRXQVSA-N 318.380 2.708 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](CN2CCCC2)C2CC2)N=N1 2325892429 NCYPBJKDYJFSLZ-MRXNPFEDSA-N 316.449 2.580 30 50 DFEA COc1ccc(CO[C@H]2C(=O)[C@@]3(C=O)CC[C@H]2C3(C)C)cc1 101142476 MAYSUWIYHCFRKA-RKVPGOIHSA-N 302.370 2.785 30 50 DFEA CC/N=C(/NC[C@@H]1CCO[C@@H]1c1ccccc1)N[C@H]1C[C@@H]1C 225294278 GEUIBOLVMCDNGJ-QSPRXWTASA-N 301.434 2.728 30 50 DFEA COc1ccc(O)c(/C=N/NC(=S)Nc2ccccc2)c1 25758108 YYOBILBEUJOELA-MHWRWJLKSA-N 301.371 2.721 30 50 DFEA N#Cc1cnnc(N2CCC[C@H](c3c[nH]c4ncccc34)C2)c1 603414493 VCCXSUAPWSTKJE-ZDUSSCGKSA-N 304.357 2.609 30 50 DFEA C[C@@H](OC[C@@H]1CCCO1)C(=O)N(CCC#N)c1ccc(F)cc1 584906821 JWEFBKGFWONOMM-CJNGLKHVSA-N 320.364 2.656 30 50 DFEA CC1(C)OB(c2ccc(Cl)c([N+](=O)[O-])c2F)OC1(C)C 1772572647 ILPGSRIZLITOMM-UHFFFAOYSA-N 301.510 2.687 30 50 DFEA N/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 18161677 XEJPUTVMAYCWFS-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 169919285 SAAGMIHGVLKZBC-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA CC1=CC(=O)/C(=C/NC(=S)Nc2ccccc2Cl)C(=O)O1 8300493 FSFKMYSIESMZQY-CLFYSBASSA-N 322.773 2.540 30 50 DFEA CCc1cnc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)s1 328627110 MJTAUJRZEQXSEJ-BXUZGUMPSA-N 320.418 2.673 30 50 DFEA C=CCc1c(C)nc(N)nc1N1CC(Oc2c(C)cccc2C)C1 95376186 NTMKVHFMXRBMEB-UHFFFAOYSA-N 324.428 2.980 30 50 DFEA N#Cc1cc2c(nc1S[C@H]1CCCCNC1=O)CCCC2 192854775 OGEJASXIMUQDBY-AWEZNQCLSA-N 301.415 2.593 30 50 DFEA CCCCCCCC(=O)N1CC[C@@H](C(=O)Nc2cn[nH]c2)C1 408524528 UOPIMYCNGYASLV-CYBMUJFWSA-N 306.410 2.557 30 50 DFEA OC1=NC(O)=N[C@H](C(O)=Nc2ccc(OC3CCCC3)nc2)C1 328597461 HMUNNPKHOYZNRH-NSHDSACASA-N 318.333 2.634 30 50 DFEA N#Cc1cc(F)c(C(=O)N2CCC[C@H](OCC3CC3)C2)c(F)c1 368741290 LABIJIZPDXMYMQ-ZDUSSCGKSA-N 320.339 2.868 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1F 310543 FSJCLAMCERYWOR-OAHLLOKOSA-N 312.300 2.710 30 50 DFEA O=[N+]([O-])c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 31841351 QWGSLJQAOOVOLK-JXAWBTAJSA-N 310.357 2.751 30 50 DFEA O/C(=N/[C@@H]1CCCC[C@H]1O)Nc1csc(-c2ccccn2)n1 329278922 LLEKEESWOZZVNF-ZYHUDNBSSA-N 318.402 2.835 30 50 DFEA CCCCCCCC(=O)N1CCC[C@H](CN2CC[C@H](O)C2)C1 408517228 CVVRNWLVUZJCDW-SJORKVTESA-N 310.482 2.652 30 50 DFEA S=C(NN=Cc1ccc2c(c1)OCO2)NC1CCCCC1 17122137 CLTZTXNVQYXKIO-UHFFFAOYSA-N 305.403 2.546 30 50 DFEA C=CCn1c(=N)n(C[C@@H](O)COc2ccccc2)c2ccccc21 19732844 MYTKFYQGGVKTQT-OAHLLOKOSA-N 323.396 2.548 30 50 DFEA COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3N(C)CC2 19884529 WUYQEGNOQLRQAQ-AWEZNQCLSA-N 311.381 2.569 30 50 DFEA endogenous,in-man COc1cccc(/C=C/C(=O)c2cn(C(C)C)nn2)c1OC 864086951 MARCDLRCKHEVTQ-CMDGGOBGSA-N 301.346 2.772 30 50 DFEA O=C1C[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 4913017 CUBSTDOMNDLQLR-JTQLQIEISA-N 320.732 2.859 30 50 DFEA C[C@]1(/N=C(/O)c2ccnc(OCC(F)(F)F)c2)CCCOC1 330639456 WLOJMGFPNWKQDI-ZDUSSCGKSA-N 318.295 2.896 30 50 DFEA CCn1cc(C(=O)N[C@@H](C#N)C2CCCCC2)c(C2CC2)n1 601277205 BTFAGWFFOWEZTQ-HNNXBMFYSA-N 300.406 2.983 30 50 DFEA N#Cc1ccccc1OCCN1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O 281574253 ZGEMUOAQINGELQ-KSZLIROESA-N 314.429 2.953 30 50 DFEA C=CC[C@H](CC)NC(=O)NC1CCC(Oc2cnccn2)CC1 225584392 XEJUWVNVVQWTPL-NFOMZHRRSA-N 318.421 2.821 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)CC2(O)CCCCC2)cn1 328620451 HAIGCAFSWXYZCO-GOEBONIOSA-N 321.421 2.775 30 50 DFEA C=C(F)C1(Cc2nc(Cc3ccccc3Cl)no2)CNC1 2325771004 LFBMYFNEMVLVQB-UHFFFAOYSA-N 307.756 2.929 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1/C=C/c1ccccc1 8672224 WWADIVSMNYHGII-ATWMFIQVSA-N 314.410 2.549 30 50 DFEA CCCCCCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 113489708 MITAQTMTDSXVQD-AYJWMTRPSA-O 314.446 2.996 30 50 DFEA CCN1C[C@@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@H]1C 252511530 HRKCZTRURVKKGY-VXGBXAGGSA-N 304.369 2.644 30 50 DFEA Cn1cncc1[C@H]1C[C@H](Nc2ncc(C#N)cc2Cl)CCO1 328628734 OAHBIVBGHKDWLC-BXUZGUMPSA-N 317.780 2.672 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1ncc(C)s1 328622894 ITDVZUCEKYZDOS-BXUZGUMPSA-N 320.418 2.902 30 50 DFEA C#CCCC1(CCC(=O)Nc2cc(F)c(F)c(C(=O)O)c2)N=N1 1616031593 OULWUMRZNHAKHD-UHFFFAOYSA-N 321.283 2.957 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@]23CCc2ccccc23)N=N1 2325890994 KYEBLKWNJZMMJU-FUHWJXTLSA-N 307.397 2.972 30 50 DFEA C#CC[C@H]1C(=O)N([C@H]2CCOC(C)(C)C2)N=C1c1ccccc1 4820583 GWJGDWLEGMQVMT-JKSUJKDBSA-N 310.397 2.830 30 50 DFEA C#CCN(CC#N)S(=O)(=O)c1csc2ccc(Cl)cc12 225588337 MJSODMJIZMTMEB-UHFFFAOYSA-N 324.814 2.702 30 50 DFEA C=CCc1cc(OC)ccc1OCCCCN1CCN(C)CC1 20117965 HGBXYVUPRLFRCB-UHFFFAOYSA-N 318.461 2.830 30 50 DFEA C=CC[C@H]1N(C(=O)c2cc(=O)c(OC)co2)CCCC1(C)C 282267898 JMYGHNDCNBPFGQ-OAHLLOKOSA-N 305.374 2.855 30 50 DFEA CC[C@@H](C)Oc1ccccc1CN1CCn2nc(C#N)cc2C1 822645480 OSEGDJPYWGMQNE-CQSZACIVSA-N 310.401 2.948 30 50 DFEA COc1cc(C(F)(F)F)nc(N[C@H](C)c2ccc(C#N)cc2)n1 599021464 ASCHJNXJRDDQLS-SECBINFHSA-N 322.290 3.549 30 50 DFEA CC1(C)OB(c2ccc(C(=O)C(F)(F)F)cc2)OC1(C)C 199593124 PDKVUFXTFXPSGZ-UHFFFAOYSA-N 300.085 2.731 30 50 DFEA in-vitro CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3cc(C)c(C)o3)C2)n1 328610582 IOEYEBLKOUGRGP-ZDUSSCGKSA-N 316.361 2.788 30 50 DFEA Cc1nc(Nc2cnn(-c3ncccn3)c2)c(Cl)cc1C#N 360085475 WMOHPPYUIORZFU-UHFFFAOYSA-N 311.736 2.634 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2COc3cc(F)ccc3C2)N=N1 952881727 RAILSPDRBHHKFL-AWEZNQCLSA-N 315.348 2.601 30 50 DFEA CCc1nnc(C[C@@H]2CC[C@H](Nc3ncc(C#N)cc3F)C2)o1 952890575 DOUZKAAGTXBWPT-PWSUYJOCSA-N 315.352 2.861 30 50 DFEA CCCCn1nc(CC(C)C)c2c(N3CC(C#N)C3)ncnc21 2356167034 GKRCBTMRNOGPTN-UHFFFAOYSA-N 312.421 2.785 30 50 DFEA COc1cccc(/C=C/C(=O)c2c(C)cc(C)[nH]c2=O)c1OC 4009475 URTZXFBOORBFQZ-CMDGGOBGSA-N 313.353 2.905 30 50 DFEA C=C(C)COc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1C 6645446 OJSKMJCWTUNWME-UHFFFAOYSA-N 302.326 2.992 30 50 DFEA biogenic CC[S@](=O)[C@@H]1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 253416768 VJGPOKAVBVLDKX-VJBOLBCHSA-N 321.402 2.958 30 50 DFEA CN1Cc2ccccc2[C@H](NC(=O)c2ccccc2OCC#N)C1 374342789 VOPUQHRYBFDLJL-QGZVFWFLSA-N 321.380 2.505 30 50 DFEA COC[C@H](C)NC(=S)N/N=C(\C)[C@H]1C[C@@H]1c1ccccc1 585145949 DIHCFUHSKAINKS-ZPQGQGESSA-N 305.447 2.665 30 50 DFEA C(=N/n1cnnc1)\C1=C(c2ccccc2)Oc2ccccc2O1 3204100 YLVWLXFFYHFSAY-KEBDBYFISA-N 304.309 2.952 30 50 DFEA C=CCN(CC=C)C(=S)Nc1ccc([N+](=O)[O-])cc1OC 5041284 KWQIYTOPPRZGSN-UHFFFAOYSA-N 307.375 2.974 30 50 DFEA Cc1ccnc(N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c1C#N 343246399 ULQVAGCKXDISHG-LRDDRELGSA-N 315.323 2.852 30 50 DFEA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)c1cc(C#N)c[nH]1 177786158 SIILIAFZVNXQHY-UHFFFAOYSA-N 322.368 2.683 30 50 DFEA C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1ccccc1 239254625 YNQTYKJCVYDGNT-QDFMMOOJSA-N 306.325 2.661 30 50 DFEA C=CCC(O)(CC=C)[C@@H](C)NS(=O)(=O)c1cc(C)cs1 670469783 ZFBVYNHXOIZKIQ-GFCCVEGCSA-N 315.460 2.607 30 50 DFEA CC(C)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 169904669 CPFXSYOPICKDOB-UHFFFAOYSA-N 306.171 2.714 30 50 DFEA in-vitro Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)F)cc1 2576931 JBHQQXONFHOEQU-UHFFFAOYSA-N 304.236 2.898 30 50 DFEA in-vitro C#CCC[C@@H](NCC1(N(C)C)CCOCC1)c1ccccc1 1775997541 GWEBYUVYMROTNV-GOSISDBHSA-N 300.446 2.842 30 50 DFEA N#CCc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 37235 JLFAKNXPWDUFQR-UHFFFAOYSA-N 311.297 2.678 30 50 DFEA Cn1cc(CN2CCC[C@@H]2c2ccc(C(=O)O)s2)cc1C#N 2325790495 PUEJMEIVVOIGJJ-CYBMUJFWSA-N 315.398 2.994 30 50 DFEA C=CCn1c(SCC#N)nc2sc3c(c2c1=O)CCC3 2181956 LRHXUPMPAFUYEA-UHFFFAOYSA-N 303.412 2.748 30 50 DFEA CC1=CC(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C=C(C)C1=O 3471662 TZYFVTUEOLRLQO-UHFFFAOYSA-N 300.270 2.583 30 50 DFEA N#Cc1ccccc1NC(=O)CSc1ccc([N+](=O)[O-])cn1 4820479 FXWVVJYIWLWSLJ-UHFFFAOYSA-N 314.326 2.592 30 50 DFEA COc1ccccc1/C=C/C=N/N1CCN(c2ccccn2)CC1 6674509 KPHKOPZLUFYISE-QCDJPJHBSA-N 322.412 2.911 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C2/CCCc3occc32)cc1 5415766 RMHKSKGOOKEXJN-PEZBUJJGSA-N 304.371 2.607 30 50 DFEA C=CC[C@H](CC)/N=C(/O)N1CCC(N2CCCCC2=O)CC1 328588171 YQZAWBMTKYCLLF-AWEZNQCLSA-N 307.438 2.732 30 50 DFEA N#C[C@H]1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1 96140432 WJUFEXGPOCODDX-CYBMUJFWSA-N 306.369 2.700 30 50 DFEA C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1 59027213 VTLYEMHGPMGUOT-SQMWYMQWSA-N 306.409 2.936 30 50 DFEA biogenic,in-vitro CN(C(=O)C[C@@H](n1cccn1)C(F)(F)F)c1ccccc1C#N 598818877 MUMFEBDSDXKIFB-CYBMUJFWSA-N 322.290 2.911 30 50 DFEA CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2ccccc2C#N)C1 886031125 SXERTNUUBZZLRK-PKOBYXMFSA-N 323.396 2.622 30 50 DFEA N#Cc1cccc(-n2cccc2CN2CCC[C@H](CCN)C2)c1 71754377 RXDALJMTFGJOLL-MRXNPFEDSA-N 308.429 2.910 30 50 DFEA CC(C)c1noc(C2CCN(Cc3cc(C#N)n(C)c3)CC2)n1 670457185 QJPAEXQROKDQOQ-UHFFFAOYSA-N 313.405 2.783 30 50 DFEA CC1(C)OB(c2cc(Cl)c([N+](=O)[O-])cc2F)OC1(C)C 675050786 YVEUSPUJHFZQLO-UHFFFAOYSA-N 301.510 2.687 30 50 DFEA CCc1nccn1[C@@H]1CCCN(c2nc3ccccn3c2C#N)C1 302123905 YXMDLTZYALOGJW-CQSZACIVSA-N 320.400 2.806 30 50 DFEA CCOC(=O)c1cn(CCSCc2ccccc2)nc1C#N 1875347257 SFRZBDCGCWJZTH-UHFFFAOYSA-N 315.398 2.865 30 50 DFEA C=CCN(C)c1nnc([C@H]2CCCCO2)n1C[C@H](OC)C1CC1 888101013 NUKTZFXRUDHQGC-CABCVRRESA-N 320.437 2.567 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 9088124 WAOCMATXAGVRFJ-GFCCVEGCSA-N 314.341 2.842 30 50 DFEA Cc1ncc2c(n1)[C@@]1(CCCN(c3cc(C#N)ccn3)C1)CC2 2356140389 GZQZXSHMHBELJM-SFHVURJKSA-N 305.385 2.536 30 50 DFEA CCCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1 170004204 SYINHHUGNPBAOL-UHFFFAOYSA-N 317.238 2.824 30 50 DFEA Cc1cc(=NCc2cc(-c3ccccn3)no2)[nH]c(C)c1C#N 2356139334 PMRWEDNCFUPAKV-UHFFFAOYSA-N 305.341 2.654 30 50 DFEA C=C(C)COc1cccc(CNCc2nncn2CCC)c1 55341472 KLLYCLCFNZKKLK-UHFFFAOYSA-N 300.406 2.933 30 50 DFEA Cc1cccc(CN(C)C[C@H](O)CC2(C#N)CCOCC2)c1C 599428397 IVMIRMWRIDPCOS-GOSISDBHSA-N 316.445 2.807 30 50 DFEA N#CCC(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1 188056571 SPDYZLFDFNACCP-LLVKDONJSA-N 312.200 2.992 30 50 DFEA Cc1ccc(N/C(=N\OCc2ccccc2)c2nonc2N)cc1 15938326 IGFFXEVMNUDQGD-UHFFFAOYSA-N 323.356 2.951 30 50 DFEA CC1(C)OB(c2cnn([C@H](CC#N)C3CCCC3)c2)OC1(C)C 169748042 LJZLJWDLFHJEOC-OAHLLOKOSA-N 315.226 2.827 30 50 DFEA CC#CC(=O)N(CC(=O)Nc1cccc(C)c1C)[C@@H](C)CC 840549494 GIZHJQHVGMCAKL-AWEZNQCLSA-N 300.402 2.892 30 50 DFEA CC(=O)OC1CC(C)(C)N(OC(=O)c2ccco2)C(C)(C)C1 141320 LMBUCVGQPFEJQX-UHFFFAOYSA-N 309.362 2.936 30 50 DFEA Cc1cc(N(C)C[C@H]2COc3ccccc3O2)nc(C)c1C#N 2356169184 WJZBRHJZZMHVTB-AWEZNQCLSA-N 309.369 2.846 30 50 DFEA C=C(C)Cn1c(Cc2ccccc2)nnc1SCC(=O)O 2932532 AKTVCTYCTDREFF-UHFFFAOYSA-N 303.387 2.622 30 50 DFEA N#Cc1c(F)ccc(CN2CCOC3(CCOCC3)C2)c1Cl 225465592 OYYCKFVJARNCFK-UHFFFAOYSA-N 324.783 2.732 30 50 DFEA CCN(CC(=O)O)C1CC(/N=C(/O)c2ccccc2Cl)C1 328640750 QDSAZTLESLNTIN-UHFFFAOYSA-N 310.781 2.582 30 50 DFEA N#Cc1cc(F)c(NC[C@@H]2CCC3(CCOCC3)[C@H]2O)c(F)c1 253393083 QAUYKFOUEXIWBE-LRDDRELGSA-N 322.355 2.816 30 50 DFEA COC[C@@H]1C[C@H](OC)CN1c1ccc(C(F)(F)F)c(C#N)c1 284684753 ZWWDIUCLCRXNPQ-STQMWFEESA-N 314.307 2.817 30 50 DFEA CO[C@]1(c2ccc(F)cc2)CC[C@@H](OS(C)(=O)=O)CC1 146336976 YQJZDLYGDGAXCT-OKILXGFUSA-N 302.367 2.586 30 50 DFEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2c[nH]nc2c1 828327333 PWRCPDZCTRMHRM-UKTHLTGXSA-N 305.293 2.661 30 50 DFEA CC[C@@H](C#N)NC(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F 599236626 DXIGPULDPFKLFA-DMDPSCGWSA-N 312.291 2.587 30 50 DFEA N#Cc1cc(F)c(N2CCC(OC[C@@H]3CCOC3)CC2)c(F)c1 302118709 CTNPGWHKRMICOE-GFCCVEGCSA-N 322.355 2.858 30 50 DFEA COc1ccccc1N1CCN(/N=C\c2ccccc2F)CC1 5009150 MVLCSMBIHBQMAE-ZHZULCJRSA-N 313.376 2.990 30 50 DFEA CC1(C)CN(S(=O)(=O)CC2(C#N)CC2)[C@H]1c1ccccc1 952887319 OTKPDLFXIAQLDH-AWEZNQCLSA-N 304.415 2.703 30 50 DFEA Cc1cc(Cn2nc(C)c([C@@H]3COCCN3C)c2C)ccc1C#N 952895403 UTYILLMUISLLRO-SFHVURJKSA-N 324.428 2.731 30 50 DFEA Cc1ccc(CNC(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)cc1C#N 1875396410 GLJIKCUZZNSCGP-NEPJUHHUSA-N 324.384 2.542 30 50 DFEA C=CCN1C(=O)[C@]2(N=C(O)c3ccccc3N2)c2ccccc21 127605 MUOXIYDJUNICBE-GOSISDBHSA-N 305.337 2.802 30 50 DFEA Cc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc(C)c1C#N 2356135510 HPEOMWGSLFPCLU-UHFFFAOYSA-N 320.396 2.533 30 50 DFEA CCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OC 4488909 XBASFXCFQKODRQ-LBPRGKRZSA-N 315.369 2.705 30 50 DFEA CC(C)(C)OC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 78321515 OUFLLMBRVSEWQK-UHFFFAOYSA-N 303.362 2.732 30 50 DFEA CCc1nn(Cc2nsc3ccccc23)c(=O)c(C#N)c1CC 585118330 KQIUBIKJHXSWOL-UHFFFAOYSA-N 324.409 2.898 30 50 DFEA C=CCONC(=O)Nc1cccc(I)c1 5171924 MAZSCTJMXZYROW-UHFFFAOYSA-N 318.114 2.530 30 50 DFEA O/C(=N/CCc1ccc2ccccc2n1)N[C@@H]1CCCOCC1 329274937 KOMJYXVXWNVWTC-OAHLLOKOSA-N 313.401 2.850 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2CCN(c3ccccc3)C2)N=N1 952882855 YNNHMFUNFMIIAS-INIZCTEOSA-N 324.428 2.985 30 50 DFEA CC[C@H](C#N)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 225553028 WJNNDLZMSAUASE-SNVBAGLBSA-N 324.262 2.787 30 50 DFEA CCn1ncc(-c2cc(C(F)F)n3ncc(C#N)c3n2)c1C 2766722 JJLKLSPHODPUDW-UHFFFAOYSA-N 302.288 2.730 30 50 DFEA N#Cc1ccc(CNc2cc(N[C@@H]3CCCOC3)ncn2)cc1 328627663 GLILDRWPMVPTTE-OAHLLOKOSA-N 309.373 2.551 30 50 DFEA N#Cc1c(N)nc(-c2ccc(C(F)(F)F)cc2)c(C#N)c1C#N 20404998 VGDLFQXDCQWWHF-UHFFFAOYSA-N 313.242 2.965 30 50 DFEA C[C@@H]1Sc2ccc(C(=O)N[C@H]3CCC[C@H]3C#N)cc2NC1=O 408333952 JYNIFNJKQRTAEH-DLOVCJGASA-N 315.398 2.541 30 50 DFEA Cc1cc(Br)ccc1CS(=O)(=O)CCCC#N 190947277 QXTPLAMFJQTPBU-UHFFFAOYSA-N 316.220 2.976 30 50 DFEA C=CCN(C)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2 154293549 FXERPMHFZIABHV-UHFFFAOYSA-N 304.390 2.563 30 50 DFEA C#CCCC1(CCC(=O)NCCc2ccc3n[nH]cc3c2)N=N1 2325892511 PSLRVUZLCHMXJQ-UHFFFAOYSA-N 309.373 2.577 30 50 DFEA C#CCCC1(CCC(=O)Nc2nc(C(=O)OC)c(C)s2)N=N1 2325892899 PLPYNZYVWKJZHP-UHFFFAOYSA-N 320.374 2.532 30 50 DFEA CCN1Cc2nnc(-c3ccc(C#N)cc3)n2[C@@H](CC(C)C)C1=O 2356146816 WTQNMQBQPFMLTG-HNNXBMFYSA-N 323.400 2.766 30 50 DFEA COc1cc(C(F)(F)F)nc(N[C@@H](C)c2ccc(C#N)cc2)n1 599021465 ASCHJNXJRDDQLS-VIFPVBQESA-N 322.290 3.549 30 50 DFEA C[C@]1(O)CCN(c2ncccc2C#N)C[C@H]1Cc1ccccc1 1565528666 PPZMAWJURZOGDN-MJGOQNOKSA-N 307.397 2.773 30 50 DFEA COc1ccccc1[C@H](NC(=O)[C@@H]1CO1)c1ccccc1Cl 1875372600 JDADTXQQMLMZRT-JKSUJKDBSA-N 317.772 2.953 30 50 DFEA C=CCn1c(C)nnc1SCC(=O)Nc1ccc(F)cc1F 4936539 DDVXXEMERULPGW-UHFFFAOYSA-N 324.356 2.782 30 50 DFEA N#Cc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccccc2)cc1 414545040 FJBSBBFAMKCGMX-MJGOQNOKSA-N 305.381 2.668 30 50 DFEA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCOC[C@@H]2C#N)c1 173128379 UDFUGCGVLKNQPS-GJZGRUSLSA-N 316.401 2.637 30 50 DFEA C#CCCCC(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C 497044376 HHCKNPXMSLNKEA-ZIAGYGMSSA-N 308.422 2.694 30 50 DFEA C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1ccccc1 239254624 YNQTYKJCVYDGNT-HQHYIBOGSA-N 306.325 2.661 30 50 DFEA COC(=O)c1ccc(NC(=O)N2CCC[C@@H](C#N)C2)c(C)c1 299778721 NIYUSBXBVMMFEH-LBPRGKRZSA-N 301.346 2.549 30 50 DFEA CSC[C@H](C)C(=O)N1CC[C@H](N(C)c2cccc(C#N)c2)C1 585130492 RSOVVCDFCRBXEL-BBRMVZONSA-N 317.458 2.594 30 50 DFEA CC(=O)Nc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 1596952 BOUGZGLAGOOZSZ-UHFFFAOYSA-O 305.357 2.969 30 50 DFEA C=C(C)CN(CC)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C 252444518 REKPAHCRPKBWJU-ZIAGYGMSSA-N 307.438 2.589 30 50 DFEA N#Cc1ccc(S(=O)(=O)CCN2CC[C@@H]3CCCC[C@H]32)cc1 230100105 KBFJRHJROKBAMP-DOTOQJQBSA-N 318.442 2.596 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1ccc[nH]1 328636415 VLLYEJWMFYMCMZ-UKRRQHHQSA-N 302.378 2.508 30 50 DFEA C=C(C)[C@H]1CC=C(COC(=O)c2cc(C(N)=O)cn2C)CC1 121833395 WOLCIEXYSMVVFY-ZDUSSCGKSA-N 302.374 2.583 30 50 DFEA N#Cc1ccccc1-c1ccc(CN2C[C@@H]3[C@@H](CO)[C@@H]3C2)cc1 368343913 ZKTURBLEPYRQOP-PMOLBWCYSA-N 304.393 2.895 30 50 DFEA Cc1c(Br)cccc1CS(=O)(=O)CCC#N 585136882 XLZCPYPQAUXSGU-UHFFFAOYSA-N 302.193 2.586 30 50 DFEA CCN(CC)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F 169746426 LLJFOTFAXLGGPT-UHFFFAOYSA-N 321.201 2.607 30 50 DFEA in-vitro CC[C@]1(C)CN(C(=O)N[C@@H](C)c2ccc(C#N)cc2)CCO1 195574745 AAPYRPCKEWXLNQ-SUMWQHHRSA-N 301.390 2.830 30 50 DFEA Cc1cc(C)n(C[C@@H](C)N2CCN(c3ccccc3C#N)CC2)n1 1506418292 RVVQOYNSTSGWKP-QGZVFWFLSA-N 323.444 2.582 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 19639238 MLKHRTXBNBJMTP-MRXNPFEDSA-N 313.353 2.533 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc([C@H]3CCC(=O)N3)c2)N=N1 952882876 YSJAMECTHJQHFZ-OAHLLOKOSA-N 324.384 2.932 30 50 DFEA C#CCCC1(CCNC(=O)c2cccc([C@H]3CCCNC3)c2)N=N1 2325900810 KBVFNTOCCSRZEC-KRWDZBQOSA-N 324.428 2.849 30 50 DFEA COCC[C@@H](C)N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328618710 DYTNYEYCARTPBH-FVQBIDKESA-N 306.406 2.693 30 50 DFEA C=CC[C@@]1(CO)CCCN(Cc2cc(OC)c(OC)cc2F)C1 91974322 GEEOTHDYGSBHAP-GOSISDBHSA-N 323.408 2.994 30 50 DFEA N#Cc1nc([C@@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCOCC1 1775975271 GJWISAISNWUYAT-ZIAGYGMSSA-N 313.332 2.793 30 50 DFEA Cc1nnc(C/N=C(/O)C[C@@H]2CCCCN=C2O)n1C1CC1 328873369 QZODOWZRJUSHKD-NSHDSACASA-N 305.382 2.525 30 50 DFEA C[C@H](C#N)C(=O)N1Cc2cnn(-c3ccccc3)c2CC(C)(C)C1 952892242 MAXARNABOUBQKE-CQSZACIVSA-N 322.412 2.943 30 50 DFEA N#Cc1cc(N2CCn3cncc3C2)nc2ccc(Cl)cc12 1875260440 CPTYKXWTBBVLCG-UHFFFAOYSA-N 309.760 2.977 30 50 DFEA N#Cc1cc(Nc2cccc3cn[nH]c23)c([N+](=O)[O-])cc1C#N 4698326 CGXONMROZXSBBG-UHFFFAOYSA-N 304.269 2.958 30 50 DFEA C[C@@H]1CCc2nc(N)c(C#N)c(-c3cccc(OCCO)c3)c2C1 71735486 TUOGGZPHQUTFPH-GFCCVEGCSA-N 323.396 2.698 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1nccs1 328632103 ROCPEFPAYBRUQD-BXUZGUMPSA-N 320.418 2.636 30 50 DFEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N(C)CC1(O)CCCCCC1 366705714 XCZLFYVKPVRYLN-HZPDHXFCSA-N 324.465 2.694 30 50 DFEA CCn1c(NC(=O)Cc2c(C)noc2C)nc2cc(C#N)ccc21 132136653 BMYBNLKSBCSKNE-UHFFFAOYSA-N 323.356 2.714 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)NCc2ccc(OC)cc2)C1 91746263 RZBPDLPJKHSAAJ-SFHVURJKSA-N 318.417 2.555 30 50 DFEA C=C(Cl)CS(=O)(=O)N[C@@H](C)c1ccc(OCC)cc1 170608399 QAJSXSKBJJBEEG-NSHDSACASA-N 303.811 2.818 30 50 DFEA CCCN/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 16286452 SIOYMPWUXJVSJG-UHFFFAOYSA-N 308.428 2.883 30 50 DFEA C#CCCC1(CCC(=O)N2CC(OC)(c3ccccc3)C2)N=N1 952879703 GKMKZWSLWVMPRS-UHFFFAOYSA-N 311.385 2.726 30 50 DFEA COc1cc(CCN=C2NC[C@@H](CC(C)(C)C)N2)cc(OC)c1 2325863810 XQNWUJRMTYVWIJ-CQSZACIVSA-N 319.449 2.600 30 50 DFEA C#CCOC1CCC(COC(=O)c2cc(C(C)C)nn2C)CC1 225691004 YSWHEKLWFPKPQD-UHFFFAOYSA-N 318.417 2.909 30 50 DFEA CC[C@@H](C#N)S(=O)(=O)N1CCC[C@H]1c1ccc(F)c(F)c1 252512137 NBXAJLXFHBETMT-FZMZJTMJSA-N 314.357 2.734 30 50 DFEA Cc1noc([C@H](/N=C(/O)[C@H](C)OCC2CC2)C2CCOCC2)n1 328613703 TWTYNTQZTAGDMK-IINYFYTJSA-N 323.393 2.617 30 50 DFEA CCc1nnc(N2CCC[C@@H](c3cn[nH]c3)C2)c(C#N)c1CC 124033767 UXWRIUDMGQPOIH-GFCCVEGCSA-N 310.405 2.580 30 50 DFEA Oc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)c(O)c1 1708417 GAXBQBOPPIAGDM-LZYBPNLTSA-N 305.334 2.557 30 50 DFEA N#Cc1ccnnc1N1CCC[C@@H](c2c[nH]c3ncccc23)C1 1120771051 JVVLSCNLUICXDH-CYBMUJFWSA-N 304.357 2.609 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccccc1[N+](=O)[O-] 183931 WIVHWMWFMCNJDC-LLVKDONJSA-N 314.341 2.842 30 50 DFEA CC1(C)OB(c2cnc(Oc3cccc(O)c3)s2)OC1(C)C 170007907 QEPQPTYPTSIEJB-UHFFFAOYSA-N 319.191 2.940 30 50 DFEA C#Cc1cccc(N(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)C(C)C)c1 363333279 DZPDJORNUJUTSU-MSOLQXFVSA-N 307.397 2.947 30 50 DFEA N#CCc1cccc(C(=O)N2Cc3ccccc3[C@@H](C(=O)O)C2)c1 378478539 SXTKBBVZXBRUGV-KRWDZBQOSA-N 320.348 2.577 30 50 DFEA N#Cc1ccc(N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)cn1 340080672 SQIFWKVYDHWKLU-CJNGLKHVSA-N 301.296 2.544 30 50 DFEA N#Cc1cc(NCC2(CO)CCOCC2)ccc1C(F)(F)F 184113960 HQNBKCBQZCPSJR-UHFFFAOYSA-N 314.307 2.778 30 50 DFEA CN(Cc1cc(C#N)n(C)c1)Cc1nccn1Cc1ccccc1 361560634 ALDJJCUYBQEPHZ-UHFFFAOYSA-N 319.412 2.774 30 50 DFEA C=C[C@H](C)ONC(=O)N[C@@H](c1ccccc1)C1(CO)CCC1 864095750 ZSEUMZRXWVVQJM-ZFWWWQNUSA-N 304.390 2.696 30 50 DFEA COc1ccc(NNC(C)=C2C(=O)CC(C)(C)CC2=O)cc1 2080384051 QDUZUWANKJYPEM-UHFFFAOYSA-N 302.374 2.844 30 50 DFEA N#Cc1cccnc1NCCOC(=O)c1ccc2ccccc2n1 111959652 XPHKDCWQUBRYJV-UHFFFAOYSA-N 318.336 2.770 30 50 DFEA N#C[C@@H]1CCCN(C(=O)CN2CCC(c3ccccc3)CC2)C1 95360624 OMEHPRMPNKXIFL-INIZCTEOSA-N 311.429 2.628 30 50 DFEA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]21 245226695 IQRRMJBELVGXQL-KFZJALRRSA-N 304.349 2.816 30 50 DFEA Cc1ccc(NC[C@H]2CC(=O)N(Cc3ccccc3)C2)nc1C#N 189992965 IHRWZQPGOZGBTM-MRXNPFEDSA-N 320.396 2.722 30 50 DFEA O/C(=N/CCc1cccc(F)c1)c1c[nH]nc1[C@H]1CCOC1 328636574 VOKJGZFMHMUJQB-LBPRGKRZSA-N 303.337 2.600 30 50 DFEA N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 4814429 QBCBFROAPZSGLR-CQSZACIVSA-N 311.385 2.678 30 50 DFEA N#Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)cc1 348260794 OMEMFSCUHATBEZ-SJORKVTESA-N 310.328 2.645 30 50 DFEA CC(C)(C#N)CC(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1 330561892 ILVZPNGTABHEJS-SMDDNHRTSA-N 308.328 2.539 30 50 DFEA C[C@]12CC[C@H](O)[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1C[C@H]2O 257345935 NGLDPSIPCZPWNW-KRIFKMFISA-N 304.430 2.850 30 50 DFEA Cc1[nH]c(CN2CCC3(CCCN(C)CC3)CC2)cc1C#N 584899307 ITMHPYTWFKOWLS-UHFFFAOYSA-N 300.450 2.893 30 50 DFEA Cc1nn(Cc2ccccc2C#N)c(C)c1[C@H]1CCCC(=O)N1 596302403 UWFKQICQSJYHQJ-MRXNPFEDSA-N 308.385 2.761 30 50 DFEA CN1CC[C@@H](C/N=C(/O)C[C@@H]2CCCCO2)[C@@H]1c1cccnc1 328635139 UOJFRMCLYYDYJK-BQFCYCMXSA-N 317.433 2.990 30 50 DFEA C=CCCO[C@H](C)C(=O)NCc1cc(C(=O)O)sc1Cl 1875286037 CJAWNSZMUWSLTL-MRVPVSSYSA-N 317.794 2.697 30 50 DFEA O=C([C@H]1CO1)N1CCc2ccc(OCc3ccccc3)cc2C1 1875372639 KBPFUYJNDTXPGS-GOSISDBHSA-N 309.365 2.549 30 50 DFEA C=CCS[C@@H](C)C(=O)N(CC)Cc1noc(CC(C)C)n1 55269502 AXQBTQBYOMHUHB-LBPRGKRZSA-N 311.451 2.924 30 50 DFEA Cc1ccsc1CC/N=C(/O)c1c[nH]nc1[C@H]1CCOC1 328631700 RIQFNZGPNRLNJY-NSHDSACASA-N 305.403 2.831 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2cscn2)cn1 328628573 NWZVTZWCHLYPKY-QWHCGFSZSA-N 306.391 2.594 30 50 DFEA CC[C@@H](C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 601689552 BEGLOMRYBYPSJW-FZZIBODNSA-N 310.756 2.975 30 50 DFEA O=C(O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 230493817 NDLOVDOICXITOK-UHFFFAOYSA-N 305.333 2.798 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCO3)C1 91943029 CXKGMSTWYIPEHM-QGZVFWFLSA-N 303.358 2.658 30 50 DFEA N#Cc1cccnc1N1CCCC[C@H]1CNC(=O)c1ccccc1 301469709 IFJOVTPDGXFCIU-KRWDZBQOSA-N 320.396 2.742 30 50 DFEA Cc1cc(=O)[nH]c(N/N=C/c2cc(Cl)cc(Cl)c2O)n1 16512989 MCTCBIXMGIERBB-PJQLUOCWSA-N 313.144 2.537 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccccc3C)C2)n1 328611766 MQIVKIKKQCWNGL-CQSZACIVSA-N 312.373 2.887 30 50 DFEA CCc1cccnc1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 367255679 OKOKZCCPSOCKCP-QGZVFWFLSA-N 321.380 2.729 30 50 DFEA C#CCCC1(CCC(=O)NCCc2c[nH]c3cccnc23)N=N1 2325891758 FXLJWPPNCKFBBX-UHFFFAOYSA-N 309.373 2.577 30 50 DFEA C#CCCC1(CCC(=O)N(C)Cc2ccnc3[nH]ccc23)N=N1 2325899907 DFDPNALXAYDUIM-UHFFFAOYSA-N 309.373 2.877 30 50 DFEA C=CCOC(=O)COc1cc2oc(=O)cc(C)c2cc1Cl 2987903 KSAVDTZBDNUHTO-UHFFFAOYSA-N 308.717 2.863 30 50 DFEA N#C[C@]1(NC(=O)[C@H]2C[C@@]23CCCc2ccccc23)CCSC1 230157281 CBXZVCIMWQMKNW-KBAYOESNSA-N 312.438 2.796 30 50 DFEA COc1ccccc1C/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C 328632427 RUKNSNDNZTWOTF-CZUORRHYSA-N 315.373 2.663 30 50 DFEA CN1CCC(Oc2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2)CC1 823764842 KUKZATPYTGTDNW-UHFFFAOYSA-N 324.384 2.612 30 50 DFEA C=C(Cl)CS(=O)(=O)NCCc1c[nH]c2cc(F)ccc12 170608416 MGRCFQZEVXSZBF-UHFFFAOYSA-N 316.785 2.521 30 50 DFEA COC(=O)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1 4229902 CQQMGYYBYXOTOT-GZTJUZNOSA-N 319.430 2.604 30 50 DFEA N#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1 225474791 MEFDMFCTSYMAMW-SWLSCSKDSA-N 301.296 2.544 30 50 DFEA CCOc1cc(C#N)ccc1OCC(=O)NC1CCCCC1 4840545 CEUFJKVFHPVHPV-UHFFFAOYSA-N 302.374 2.785 30 50 DFEA CC(C)(C)NC(=O)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1 170004534 BQAPGZWKVOMDMZ-UHFFFAOYSA-N 321.201 2.653 30 50 DFEA CCOC(=O)c1cnc(N/N=C/c2ccccc2Cl)nc1 252494967 OJIADCZPPXCYRE-GIJQJNRQSA-N 304.737 2.753 30 50 DFEA CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccccc2)C[C@H]1C#N 585672356 BFTGPOIQJWKWKB-CVEARBPZSA-N 315.417 2.925 30 50 DFEA C[C@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccc(O)c(F)c1 584893466 YRQVEKUOSPNCDJ-NSHDSACASA-N 305.353 2.928 30 50 DFEA Cc1c(CN(C)Cc2cc(-c3ccccn3)no2)cc(C#N)n1C 952974467 MJOROPQFUGDPBQ-UHFFFAOYSA-N 321.384 2.887 30 50 DFEA Cc1nn(C)cc1NC(=O)CC1=C(c2ccccc2)CCC1=O 1506395888 OXFDZHXWDIFORP-UHFFFAOYSA-N 309.369 2.874 30 50 DFEA CC(C)CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 222766317 QJMXEHUTEOYKEZ-UHFFFAOYSA-N 303.211 2.970 30 50 DFEA C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(N)cc1 12343311 JAOIQBFZAKKXON-CXUHLZMHSA-N 315.289 2.921 30 50 DFEA C=C1CCC(C(=O)N2CCN(c3ccc(F)cn3)CC2)CC1 889858197 AHZZXHRLDNCYOL-UHFFFAOYSA-N 303.381 2.616 30 50 DFEA C=CCn1cc(CNCC[C@H]2COc3ccccc3O2)c(C)n1 55270028 LZCNCIJIEUQYJO-INIZCTEOSA-N 313.401 2.697 30 50 DFEA CCCC(=O)C1=C(N[C@@H](C)CC)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319040 KFPSEUITGFOBSN-XHDPSFHLSA-N 323.433 2.786 30 50 DFEA C=CCN(Cc1ccsc1)C(=O)c1cnn2ccn(C)c12 65375192 ZSKMLZCURLGQHT-UHFFFAOYSA-N 300.387 2.563 30 50 DFEA Cc1noc([C@H](/N=C(/O)[C@H](C)n2cccc2)C2CCOCC2)n1 328609529 DSYSXYCVZFQRKN-SMDDNHRTSA-N 318.377 2.865 30 50 DFEA CC#CCN1CCC=C(CN(C)C(=O)/C=C/c2ccccc2)C1 65467915 VBMLCYDYDRITPT-OUKQBFOZSA-N 308.425 2.814 30 50 DFEA C[C@@H]1CN(Cc2ccc(C#N)cc2)CC[C@@]1(O)C1CCOCC1 91445137 YLJRCOAJPHKOTO-BEFAXECRSA-N 314.429 2.558 30 50 DFEA CCC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@@H]2CCC 239432880 WTSGIVCMTKMCOB-FAXLKDOZSA-N 300.362 2.869 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1 444053 YOIQSGQANBYHBW-LBPRGKRZSA-N 300.339 2.632 30 50 DFEA Cn1cc(/C(O)=N/[C@@H]2CC23CCCCC3)c([C@@H]2CCOC2)n1 328619793 GFTRCFQBRDCCBE-TZMCWYRMSA-N 303.406 2.951 30 50 DFEA C[C@H]1CN(C)[C@@H](C)C/C1=N/OC(=O)COc1ccc(Cl)cc1 189999 BHRGAIXACRWESQ-BCJLPTRNSA-N 324.808 2.978 30 50 DFEA Cc1cc(COc2nc(C)c(C#N)cc2Br)no1 408524962 CUZDSMOCYARZOD-UHFFFAOYSA-N 308.135 2.900 30 50 DFEA C=CCNC(=O)N(C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 225682085 PAVCXENAKFDITO-STQMWFEESA-N 315.200 2.779 30 50 DFEA CN(C)N1C(=O)C[C@@H](c2ccc(F)cc2)C2=C1CCCC2=O 1422725 NCGPQMCCQWQKHF-ZDUSSCGKSA-N 302.349 2.625 30 50 DFEA OCCC#Cc1ccc(CN[C@H]2COc3ccccc3C2)cc1 20598503 HNLHVEMZWRNYFD-LJQANCHMSA-N 307.393 2.514 30 50 DFEA C[C@@H]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])C[C@@H]1n1ccnc1 274258353 MEFJNSNRIFCPII-WBMJQRKESA-N 311.345 2.750 30 50 DFEA C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cc(F)cc(F)c1 18222950 YRUDNIIVAOELMC-GLEZIHRCSA-N 316.311 2.824 30 50 DFEA CC[C@H]1CCCCN1CCNC(=O)c1c(F)cc(C#N)cc1F 154763829 HTATUIQJFMLSOH-ZDUSSCGKSA-N 321.371 2.831 30 50 DFEA C=CCOc1ccc(C(=O)N2CCCc3c[nH]nc32)cc1OC 1775984798 HGBWQHGCILKGMS-UHFFFAOYSA-N 313.357 2.576 30 50 DFEA C=CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S 467422 WYCLSGGCWPZUKL-UHFFFAOYSA-N 307.375 2.819 30 50 DFEA C=CCn1cc(CNCc2c(C)nn(CCC)c2C)c(C)n1 55225906 KUEBTZDJEYPTGW-UHFFFAOYSA-N 301.438 2.891 30 50 DFEA C=CCC1(C(=O)Nc2ccc3c(c2F)CCNC3)CCOCC1 424179758 UGJPDUYBNFNSLM-UHFFFAOYSA-N 318.392 2.783 30 50 DFEA Cc1cnc([C@@H](C)/N=C(/O)N2CCC(c3cnn(C)c3)CC2)o1 329286625 OVHOMZNAMBSLGF-GFCCVEGCSA-N 317.393 2.571 30 50 DFEA Cc1nc(CCN2CCN(c3ccccc3C#N)CC2)cs1 120353549 JTPAFDNNFCICEA-UHFFFAOYSA-N 312.442 2.688 30 50 DFEA C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)[C@@H]1[C@H]2CCC[C@H]21 242389639 ZZDACBVPAFYKIT-PZNPJNSTSA-N 320.339 2.788 30 50 DFEA CC[C@H](CC#N)NC(=O)C1(N(C)C(=O)OC(C)(C)C)CCC1 585123649 UONSUGZUGVHLBV-GFCCVEGCSA-N 309.410 2.584 30 50 DFEA C[C@@](O)(C/C(O)=N/C1(c2ccc3c(c2)OCO3)CC1)C1CC1 328885230 YZQHEIIEHTXRFW-MRXNPFEDSA-N 303.358 2.912 30 50 DFEA N#C[C@H]1CC[C@@H](NC(=O)N[C@H](Cc2ccccc2)c2ncco2)C1 594253296 NUQMRNNSQAENEZ-ARFHVFGLSA-N 324.384 2.950 30 50 DFEA CNC(=O)[C@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N 390833813 NLQOVRGEGAGSTB-AAEUAGOBSA-N 322.206 2.647 30 50 DFEA CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1OC(F)F 1426738 WRJKHAVYKJAQGY-CYBMUJFWSA-N 320.299 2.757 30 50 DFEA C=C(C)COc1ccccc1C(=O)N(C)Cc1noc(CC)n1 55152793 PNTBGXJZGVPZPA-UHFFFAOYSA-N 315.373 2.859 30 50 DFEA COC[C@](C)(C#N)NC(=O)c1ccc(F)cc1C(F)(F)F 134166932 XQQVAXHYYDNBEF-LBPRGKRZSA-N 304.243 2.503 30 50 DFEA Cc1cc(C#N)nc(N2CCC[C@H]2Cn2ccnc2C(C)C)n1 376176145 ZEAHULUQVPLAPW-HNNXBMFYSA-N 310.405 2.646 30 50 DFEA OCC#Cc1ccc(CN2CCCC[C@H]2CN2CCCC2)s1 215416381 WBZZKAYIOQLGRH-INIZCTEOSA-N 318.486 2.542 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)c1cc(C#N)cn1C 952960900 HYSCACHVQDQDMW-UHFFFAOYSA-N 309.369 2.734 30 50 DFEA N#Cc1cn(CCCOCC(F)(F)F)c(=O)c2ccccc12 596314214 ZIAXAWZEFUCBRL-UHFFFAOYSA-N 310.275 2.842 30 50 DFEA Cn1cc([C@H](O)C[C@@H]2CCCN2Cc2ccc(CC#N)cc2)cn1 784248477 JDODXVDHIKKUCJ-RBUKOAKNSA-N 324.428 2.574 30 50 DFEA Cc1ccc(NC(=O)C2CC2)cc1B1OC(C)(C)C(C)(C)O1 204573367 QMVQPGMEEQHIQA-UHFFFAOYSA-N 301.195 2.643 30 50 DFEA C=CCOc1ccc(/C=C2\NC(=S)N(CC)C2=O)cc1Cl 3004333 IAYRXVQFVRWCLP-XFXZXTDPSA-N 322.817 2.982 30 50 DFEA COc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1 3121749 HNFCAQYXQRNBGM-UHFFFAOYSA-N 305.357 2.928 30 50 DFEA CC(C)(O)C#Cc1ccc(-c2nccn2C[C@@H]2CCCO2)s1 82109601 JGELBVPSMMTKIW-ZDUSSCGKSA-N 316.426 2.913 30 50 DFEA CN([C@@](C)(C#N)C1CC1)S(=O)(=O)c1cccc2cccnc12 194813351 NTAPUFHEJYCSIZ-INIZCTEOSA-N 315.398 2.548 30 50 DFEA C=CCN(CC=C)S(=O)(=O)c1ccc(Cl)c(OC)c1 16649534 FGKPKZQOJWCYLH-UHFFFAOYSA-N 301.795 2.711 30 50 DFEA COc1cnc(C)cc1-c1nc(C)nn1-c1ccc(C#N)cc1 1857679986 DBNMBLSJZDENSY-UHFFFAOYSA-N 305.341 2.826 30 50 DFEA C#CCCC1(CCC(=O)N2CCN3CCC[C@H]3C23CCC3)N=N1 2325886353 QKXKNOBBILFQHX-HNNXBMFYSA-N 314.433 2.571 30 50 DFEA Cc1ncc2c(n1)[C@]1(CCCN(c3cc(C#N)ccn3)C1)CC2 2356140388 GZQZXSHMHBELJM-GOSISDBHSA-N 305.385 2.536 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3[C@@H]4[C@H]2[C@H]2C=C[C@@H]3[C@H]24)cc1 257358763 WFXKSDGVNVNIPI-AAGMYBPSSA-N 302.395 2.767 30 50 DFEA CCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 13125095 BPGBEZQNOZOWKN-RMKNXTFCSA-N 300.310 2.949 30 50 DFEA Cn1cc(C#N)cc1C(=O)N1CCc2c([nH]c3ccccc23)C1 156744974 BHUQJYOOAKOBGU-UHFFFAOYSA-N 304.353 2.577 30 50 DFEA C#CCCC1(CCC(=O)N2CC(C)(C)[C@@H]2[C@H]2CCCO2)N=N1 952880874 JVXFGGFCKWRDRX-HIFRSBDPSA-N 303.406 2.758 30 50 DFEA N#C[C@H]1C(=O)NC(=S)N(c2ccccc2)[C@H]1c1ccccc1 210143 FNHPPRZNPSYISK-CABCVRRESA-N 307.378 2.789 30 50 DFEA COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O 2894901 VJQJZOHWOCZEGY-BEQMOXJMSA-N 300.314 2.568 30 50 DFEA C=CCn1cc(CN(Cc2ccco2)[C@@H](CC)CO)c(C)n1 55575606 WBBBTGOJVUJJAW-INIZCTEOSA-N 303.406 2.744 30 50 DFEA Cc1ccc(/N=C2/S[C@H](C(=O)O)CC(=O)N2C)cc1Cl 100262696 ZVWDSIJEPXZSTJ-FIKMJJSBSA-N 312.778 2.684 30 50 DFEA Cc1ccc(N(CCC#N)C(=O)c2ccc3[nH]nnc3c2)cc1 171028959 LIVIJCBRUNPKBD-UHFFFAOYSA-N 305.341 2.827 30 50 DFEA CCC1=C(C(=O)N[C@@H](C#N)c2ccccc2OC)CCCO1 252497701 QNLGBHVJRQERQP-AWEZNQCLSA-N 300.358 2.851 30 50 DFEA C=C(C)CN1CCC(N[C@H](C)c2ccc(N)c([N+](=O)[O-])c2)CC1 239636929 BHOFAVDJBLQHLA-CYBMUJFWSA-N 318.421 2.868 30 50 DFEA N#Cc1cccnc1N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1 340083315 SJNCUZRRRXVKGB-DOMZBBRYSA-N 301.296 2.544 30 50 DFEA CN(Cc1cccc2ncccc12)C(=O)c1ccc(C#N)nc1 82148011 FARCCPZWSVPDEM-UHFFFAOYSA-N 302.337 2.774 30 50 DFEA N#Cc1cccc(OS(=O)(=O)CC[C@@H]2CC2(Cl)Cl)c1 585115892 YHDRSVAMTZDVNY-SNVBAGLBSA-N 320.197 2.851 30 50 DFEA Cc1ccc(/C(N)=N/OC(=O)COc2ccc(C)c(C)c2)cc1 4318737 FSOMJDDKIOHOML-UHFFFAOYSA-N 312.369 2.854 30 50 DFEA C=CCN1CCN(C(=O)[C@H](C)Oc2cccc3ccccc23)CC1 12380421 QNSWCWBLZOLSTH-INIZCTEOSA-N 324.424 2.937 30 50 DFEA CC(C)(C)OC(=O)Nc1ncccc1B1OC(C)(C)C(C)(C)O1 169745789 FYKIZSWVZIHFLF-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA Cc1csc(C)c1S(=O)(=O)Nc1n[nH]c(C(C)C)c1C#N 2325841271 LZXZTCITFAJYKQ-UHFFFAOYSA-N 324.431 2.884 30 50 DFEA Cc1c(Cl)cnc(N2C[C@@H](C)O[C@@]3(CCCOC3)C2)c1C#N 241465910 NSYFXDZRSZDWLU-BZNIZROVSA-N 321.808 2.689 30 50 DFEA CCC[C@@H]1[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@@H](CCC)O2 239173672 OKFIEFGVLZHEAZ-UNIGVISCSA-N 300.362 2.869 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)NCc2ccc(OC)cc2)C1 91746262 RZBPDLPJKHSAAJ-GOSISDBHSA-N 318.417 2.555 30 50 DFEA CN(C)c1ccc([C@@H]2CC(=O)C=C(NCCc3c[nH]cn3)C2)cc1 100432751 YZDPOXDKENGELQ-HNNXBMFYSA-N 324.428 2.638 30 50 DFEA C=CC[C@H](C)NC(=O)c1ccccc1I 116856530 ZSJIMRHPYPGRNT-VIFPVBQESA-N 315.154 2.986 30 50 DFEA C=CCn1cc(CN(C)Cc2ccc3c(c2)CN(C)C3)c(C)n1 215811388 GHAZLMXUUZREBE-UHFFFAOYSA-N 310.445 2.955 30 50 DFEA CC(C)=CC[C@]1(CO)CCCN(Cc2cc(C#N)n(C)c2)C1 91626353 QNCSWKTYQQSHLN-GOSISDBHSA-N 301.434 2.828 30 50 DFEA CCN(CCc1nc2cccc(C)c2[nH]1)C(=O)c1cc(C#N)c[nH]1 952986832 GDAWBTMAOUHHJH-UHFFFAOYSA-N 321.384 2.776 30 50 DFEA C#CCCC1(CCNC(=O)CCn2ccc3cccnc32)N=N1 2325887399 NVKIZMRKSMCRGY-UHFFFAOYSA-N 309.373 2.508 30 50 DFEA CC(C)c1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 20827413 XUQJCOIWSOIRRW-UHFFFAOYSA-N 315.417 2.765 30 50 DFEA N#Cc1ccc([C@@H](CC(=O)O)N2Cc3ccccc3C2=O)cc1 4085639 OUCJFSOWHZMGPD-MRXNPFEDSA-N 306.321 2.730 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2cc(C(C)C)on2)cnn1C 328609368 CZNWFXGDPTVXID-SWLSCSKDSA-N 318.377 2.675 30 50 DFEA Cc1ccc(C)c(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1 5059514 WDINVZADNZENJR-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA C#CCCC1(CCC(=O)N2CC(N(C)Cc3ccccc3)C2)N=N1 2325886296 FTRKTEGKNPTEOK-UHFFFAOYSA-N 324.428 2.685 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc3cc(C(N)=O)[nH]c23)N=N1 2325900208 PBXCMFZQNPCIJO-UHFFFAOYSA-N 323.356 2.561 30 50 DFEA COc1cc2c(cc1CN1CCC[C@H](C#N)C1)OCCCO2 216293296 VFCSCRSVUFPSGC-CYBMUJFWSA-N 302.374 2.592 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc2nc(C)oc2c1 281185693 BYOHWJIIAYTEHL-CJNGLKHVSA-N 300.358 2.847 30 50 DFEA C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1cccs1 245325292 FGBWBNDZYDGSHA-VDYMJLGFSA-N 312.354 2.723 30 50 DFEA COc1cccc(C#N)c1NC(=O)CSC[C@@H]1CCCCO1 585124533 HCHPSBFBHHPCBN-ZDUSSCGKSA-N 320.414 2.808 30 50 DFEA CC#CC(=O)N[C@H]1C[C@@]12CCc1cc(Br)ccc12 1875370220 GNOYPEAMZMXZQJ-DZGCQCFKSA-N 304.187 2.545 30 50 DFEA N#CC1(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1 225405512 MHOIRXBDSOEOLK-UHFFFAOYSA-N 322.246 2.541 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)c1 348247846 RORSESGVSYWJTQ-QZTJIDSGSA-N 324.355 2.840 30 50 DFEA Cc1cnc([C@H](C)/N=C(/O)N2CC(C)(C)[C@@H]2[C@@H]2CCCO2)o1 329546597 HEBKQDLPPLESPW-AVGNSLFASA-N 307.394 2.847 30 50 DFEA CCc1cnccc1[C@@H](C)/N=C(/O)N1CC2(CCOCC2)C1 330212326 JXZCQGUXOAPASI-CYBMUJFWSA-N 303.406 2.731 30 50 DFEA CC[C@@H](COC)NC(=O)c1ccc(-c2ccc(C#N)nc2)cc1 426580772 MSUJVROHHFXPNZ-INIZCTEOSA-N 309.369 2.775 30 50 DFEA C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC(=O)O2 257358590 VFXONAZNJXMKND-WGBOWRHLSA-N 318.413 2.785 30 50 DFEA N#Cc1cnn2cc(Br)cc(Br)c12 709651271 FBKJJSFJKWOLQA-UHFFFAOYSA-N 300.941 2.731 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCc3sccc3C2)o1 952966075 HWGNSUOCLVRMLN-UHFFFAOYSA-N 315.394 2.662 30 50 DFEA CCn1cc([C@@H]2OCC[C@H]2CNc2nc(C)ccc2C#N)cn1 886075571 OHPHUEMRGQMDCC-GOEBONIOSA-N 311.389 2.668 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CC[C@@H](N)c3ccccc32)N=N1 2325900770 ISJLHCVVHMXMGN-HZPDHXFCSA-N 310.401 2.993 30 50 DFEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C)CC2)c1 4142591 NWIWWLHFFHSQCB-UHFFFAOYSA-N 301.434 2.912 30 50 DFEA N#Cc1ccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc1 67896209 ICQDUUKGSIIRDK-UHFFFAOYSA-N 319.343 2.857 30 50 DFEA CC1(C)OB(c2cc([N+](=O)[O-])c(Cl)cc2F)OC1(C)C 170003517 GZKDZYZZKTUJLE-UHFFFAOYSA-N 301.510 2.687 30 50 DFEA CC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C2CC2)c(Cl)c1 119524137 VPHXQKYSSYXMIH-INIZCTEOSA-N 320.776 2.730 30 50 DFEA C[C@H](/N=C(/O)c1cccc(-c2nc[nH]n2)c1)[C@@H]1CCCOC1 329509920 MMZZXNCUIPUECK-SMDDNHRTSA-N 300.362 2.591 30 50 DFEA C[C@@H]1c2ccccc2CCN1/C(O)=N/[C@@H]1CCc2c[nH]nc2C1 329841949 KGQDKRGCAJZKFT-IUODEOHRSA-N 310.401 2.800 30 50 DFEA C=CCn1nc(C)c(CN2C[C@H](CCC)[C@@H](C(=O)O)C2)c1C 1565525521 DRAHFPWINAPIOH-HOCLYGCPSA-N 305.422 2.619 30 50 DFEA N#CCc1cc(N2CCN(C3CCCC3)CC2)ccc1[N+](=O)[O-] 170603405 GKTYVVRDTXGVMY-UHFFFAOYSA-N 314.389 2.725 30 50 DFEA O=C1OC(c2ccccc2)=C/C1=N/Nc1ccccc1C(=O)O 18996212 ZEZWCFCXUHQNSA-RGEXLXHISA-N 308.293 2.751 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)CCc2ccco2)cnn1C 328610499 ICGSTPADWLSGBY-GOEBONIOSA-N 303.362 2.741 30 50 DFEA N#CC1(CCCN2C[C@@H](O)Cc3ccccc32)CCOCC1 281399127 QHJABGWXCNPYMG-INIZCTEOSA-N 300.402 2.511 30 50 DFEA C=C(C)C[C@@H](C)C(=O)Nc1cccc(-n2cc(C(=O)O)nn2)c1 263457867 PKWCPTFGZAXHIU-LLVKDONJSA-N 314.345 2.506 30 50 DFEA C[C@H](c1ccccc1F)N(C)C[C@@H](O)CC1(C#N)CCOCC1 599263337 GICQQGGORFTMNA-CABCVRRESA-N 320.408 2.890 30 50 DFEA C=CCN[C@@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 19315445 GHJCXLPGNKAYDV-LBPRGKRZSA-N 321.635 2.817 30 50 DFEA N#Cc1cc(N[C@H]2CCO[C@@]3(CCSC3)C2)ccc1[N+](=O)[O-] 167202229 RUZBEPCUXZIUNG-ZFWWWQNUSA-N 319.386 2.933 30 50 DFEA C#Cc1cccc(NC(=O)Nc2ccn(Cc3ccccn3)n2)c1 170609678 VMVFEBCBFZQGJQ-UHFFFAOYSA-N 317.352 2.952 30 50 DFEA CCCCS[C@H](C)C(=O)Nc1ncc2c(c1C#N)COCC2 863947208 BYKHBBJINZTRBR-LLVKDONJSA-N 319.430 2.886 30 50 DFEA N#Cc1ccc(N2CCO[C@H](CCF)C2)cc1Br 700577724 FFMRYAOKAWMSDL-GFCCVEGCSA-N 313.170 2.886 30 50 DFEA C/C(=N\OCc1ccc(C(N)=O)cc1)c1ccc2c(c1)CCO2 222170361 NRLVCCRSPAVDLG-UDWIEESQSA-N 310.353 2.661 30 50 DFEA N#Cc1ccnc(N[C@@H]2CCCN(c3ccccc3C#N)C2)c1 376217571 FCPJITWJEZIKAP-MRXNPFEDSA-N 303.369 2.906 30 50 DFEA Cc1nc(C(=O)N2CCC[C@H](c3nc(C)c(C)[nH]3)C2)ccc1C#N 1775998430 CCNMZBNSKPASHZ-HNNXBMFYSA-N 323.400 2.621 30 50 DFEA C=C(C)COc1c(CNC[C@@H](C)n2cncn2)cccc1OC 55224964 BCUCZVNLKYNUFL-CQSZACIVSA-N 316.405 2.592 30 50 DFEA O=[N+]([O-])c1cccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)c1 33836901 ZHBQVXIRXRYBGR-RIYZIHGNSA-N 302.246 2.655 30 50 DFEA OCC#Cc1ccc(CN2CC(c3nc4ccccc4[nH]3)C2)cc1 215339305 OBGZPOKYDMPNBU-UHFFFAOYSA-N 317.392 2.506 30 50 DFEA N#Cc1ccc(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)cc1 95363167 GTYUXJIUEOTMEX-IEBWSBKVSA-N 323.440 2.895 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)NCCc2ccccc2)cc1 5048693 AQWDYATZQOBVAL-UHFFFAOYSA-N 307.393 2.782 30 50 DFEA N#Cc1cccc(CNCc2cccc(N3CCOCC3)c2)c1 339422372 KRBWIVBLHMNQHJ-UHFFFAOYSA-N 307.397 2.685 30 50 DFEA C#CCn1c(CCNC(=O)c2cccc(C)c2)nc2ccccc21 4385940 YPXFFBNZOGSDPG-UHFFFAOYSA-N 317.392 2.950 30 50 DFEA C#CCCC1(CCNC(=O)c2cnc(CC3CC3)s2)N=N1 2325891523 MMHGWBSGUNSEHT-UHFFFAOYSA-N 302.403 2.791 30 50 DFEA COC(=O)[C@H]1C(=O)/C(=C/Nc2ccc(C)cc2)C(=O)CC1(C)C 100319019 YYVKYUJHAMWYSA-NRMKIYEFSA-N 315.369 2.648 30 50 DFEA CC(C)(C#N)CC(=O)N1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1 330561889 ILVZPNGTABHEJS-BXUZGUMPSA-N 308.328 2.539 30 50 DFEA Cc1nn(C)cc1N=C(O)N1CCC(c2nccs2)CC1 328588410 OSOOMLBQOBXYAL-UHFFFAOYSA-N 305.407 2.610 30 50 DFEA C[C@@H]1C[C@@H](/N=C(/O)[C@H]2CCN2C(=O)OC(C)(C)C)c2nccn21 328597675 IOYRUOACHLPKIN-IJLUTSLNSA-N 320.393 2.855 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(Cc1scnc1C)CC2 92077243 PVZAJYRIFPZRKJ-UHFFFAOYSA-N 319.474 2.842 30 50 DFEA CC1(C)OB(c2c(Cl)cnn2[C@@H]2CCCCO2)OC1(C)C 1525611604 PWEQTBZFEHXPLK-NSHDSACASA-N 312.606 2.535 30 50 DFEA N#Cc1ccc2c(c1)CCC[C@@H]2NCc1noc2c1COCC2 1615572494 VGKKQNWOQDUZKT-INIZCTEOSA-N 309.369 2.786 30 50 DFEA Cc1c(C(=O)Nc2ccc(CC#N)cc2)cnn1-c1ccccn1 603565792 WGHVKTLVJBNBTC-UHFFFAOYSA-N 317.352 2.894 30 50 DFEA C[C@](C#N)(NC(=O)CN(C1CC1)[C@H]1CCc2ccccc21)C1CC1 250031827 DMKMPEMNQUVXEG-AZUAARDMSA-N 323.440 2.947 30 50 DFEA N#Cc1c(N)n(-c2cccc(O)c2)c2nc3ccccc3nc12 186551 ARCMVCNUWOOVOA-UHFFFAOYSA-N 301.309 2.733 30 50 DFEA Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3C[C@@H]3[C@@H]3C[C@@H]3C2)cc1 45071017 RPAKCUJELCKKTQ-CRJCFHLZSA-N 304.415 2.695 30 50 DFEA C=C(C)CNC(=O)C1(S(=O)(=O)c2ccc(C)cc2)CCCC1 275121892 LCCVUELEMMDXRP-UHFFFAOYSA-N 321.442 2.774 30 50 DFEA N#Cc1cc2cccnc2nc1N1CCC[C@H]1[C@H]1CCCOC1 596285097 HIFWZGCVWJFVPH-HOCLYGCPSA-N 308.385 2.897 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/CCc1ccc[nH]1 328609384 DBMYVYZPZHQZOJ-HOCLYGCPSA-N 316.405 2.642 30 50 DFEA N#Cc1ccc(COC(=O)c2cccc3nn[nH]c23)c(Cl)c1 800206979 PLRGDXXQOWYQBU-UHFFFAOYSA-N 312.716 2.840 30 50 DFEA CC#CC(=O)N[C@H](C#N)c1ccc(OCc2ccccc2)cc1 801148922 UIJGZDDLXXLYSU-GOSISDBHSA-N 304.349 2.970 30 50 DFEA Cc1cc(NS(=O)(=O)c2cc(C#N)ccc2Cl)ccn1 160832192 AIHNCJWKZBVLDK-UHFFFAOYSA-N 307.762 2.716 30 50 DFEA COC(=O)c1c(/N=C/N(C)C)c(C#N)c(C)n1-c1ccccc1 4792978 VTXQAXAVTIIAQG-YBFXNURJSA-N 310.357 2.665 30 50 DFEA N#Cc1ccc(N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@H]4O)cc1C(F)(F)F 249457430 GJALEYDHDMUBEF-RTSSQXGVSA-N 308.303 2.783 30 50 DFEA CC[C@H](COC)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 426684542 SAYGRDODBPFYLA-MRXNPFEDSA-N 315.417 2.678 30 50 DFEA C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2O 257356159 GLOZYJRFVSVZDB-UGCZWRCOSA-N 304.430 2.994 30 50 DFEA Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC(C)C)c1 169904748 IJZINCHSUOKFFX-UHFFFAOYSA-N 304.195 2.859 30 50 DFEA in-vitro N#Cc1nc(N)n(CCc2cc(Cl)cc(Cl)c2)c1C#N 194599652 HQWICLVVBUAHSK-UHFFFAOYSA-N 306.156 2.758 30 50 DFEA N#Cc1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCC2 5725680 ZZXXMONTRRJGDO-MNOVXSKESA-N 316.382 2.714 30 50 DFEA COc1cccc(NC(=O)[C@@H](C#N)C(=O)CC2CCCC2)c1 916894077 MDKCWVLJFTUODQ-HNNXBMFYSA-N 300.358 2.923 30 50 DFEA C#CCCC1(CCC(=O)Nc2nncn2Cc2ccccc2)N=N1 2325892228 FPBPGURFMAVJFT-UHFFFAOYSA-N 322.372 2.621 30 50 DFEA C=C(C)COc1cccc(NC(=O)NCC2(CO)CCC2)c1 183625741 KWLGBVBHOZWWPN-UHFFFAOYSA-N 304.390 2.926 30 50 DFEA CC(C)c1ccc(C#N)c(NCCCN2CCC[C@H](CO)C2)n1 670434658 SYQXCJSOVSTLMO-HNNXBMFYSA-N 316.449 2.583 30 50 DFEA CC1(C)[C@H](C#N)[C@@]1(C#N)C(=O)N[C@H]1CCOC2(CCCCC2)C1 888099872 ZRGBLUYPTPDEBU-DEYYWGMASA-N 315.417 2.674 30 50 DFEA N#C[C@H](OC(=O)C(=O)O[C@@H](C#N)c1ccccc1)c1ccccc1 3121658 JDCCSBRMNGOOPD-HOTGVXAUSA-N 320.304 2.603 30 50 DFEA C[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCN(CC#N)C2)CC(C)(C)C1 356590317 ICIAETQYQUJEQD-BZUAXINKSA-N 305.466 2.801 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)CCc2ccsc2)C1 91849206 AEVASCDSXRDOIV-MRXNPFEDSA-N 307.415 2.950 30 50 DFEA C#CCO[C@H](C)C(=O)Nc1ccc(C)cc1OCC(F)(F)F 294618536 SOTPBABDGJZWGF-LLVKDONJSA-N 315.291 2.913 30 50 DFEA CC1(C)OB(c2c(F)cccc2Br)OC1(C)C 390823640 DAJINQWWGLYELJ-UHFFFAOYSA-N 300.964 2.887 30 50 DFEA N#Cc1ccc(CNC[C@@H]2CCCO[C@H]2c2cc[nH]n2)cc1F 591645604 GLORCESIPGTNTJ-WMLDXEAASA-N 314.364 2.678 30 50 DFEA CCC(C#N)(CC)C(=O)N1CCC[C@@](C#N)(c2ccccn2)C1 862165605 UWALZYCUWXRQGG-SFHVURJKSA-N 310.401 2.795 30 50 DFEA N#Cc1cccc(C2(NC(=O)[C@@H]3CCc4cccnc43)CC2)c1 408523219 PZXJUGIKJXGQQO-MRXNPFEDSA-N 303.365 2.789 30 50 DFEA N#Cc1ccc(OCC(=O)NCc2cccs2)cc1Cl 190263594 NOPAMXQYAOVGDZ-UHFFFAOYSA-N 306.774 2.968 30 50 DFEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1onc2c1CCCC2 670474099 USGCSARWJVQVFU-GFCCVEGCSA-N 304.390 2.555 30 50 DFEA N#Cc1cc(F)ccc1N1CCN(c2cc(C3CC3)n[nH]2)CC1 302396675 JFVJUUAYCXYKBV-UHFFFAOYSA-N 311.364 2.624 30 50 DFEA C(=N/CC/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 18102411 GJBNWJVYCBWNPK-LQGKIZFRSA-N 324.336 2.682 30 50 DFEA Cc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1 18247465 RPIFOSSSUALMDA-UHFFFAOYSA-N 323.381 2.893 30 50 DFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)Cc3cccc(C#N)c3)n[nH]c21 1875393621 QUSPFCPMAMYKKB-NEPJUHHUSA-N 324.384 2.576 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc(Cn3cncn3)cc2)N=N1 2325891965 PDLUDOUUYWXVEN-UHFFFAOYSA-N 322.372 2.621 30 50 DFEA C#CCCC1(CCC(=O)NCCCn2ccnc2CCC)N=N1 2325892980 YKHZUENYFHNLSX-UHFFFAOYSA-N 315.421 2.698 30 50 DFEA O/C(=N/[C@@H]1CCc2nc[nH]c2C1)N[C@@H]1CCCc2ccccc21 329640922 ZZZNSKRBEKCACY-UKRRQHHQSA-N 310.401 2.848 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCN(C)[C@@H]1c1ccccc1 241644532 PRNWPQPDKWEYGS-BRSBDYLESA-N 314.429 2.529 30 50 DFEA Cc1cc(O)ccc1NS(=O)(=O)c1ccccc1CC#N 794590328 OTNNYJLALWIZEI-UHFFFAOYSA-N 302.355 2.568 30 50 DFEA CO[C@H]1CN(Cc2ccc(C#N)cc2)C[C@H]1Cc1cc(C)no1 1704336742 MOYUEFQOKVMMRF-AEFFLSMTSA-N 311.385 2.544 30 50 DFEA COC(=O)[C@@](C)(NCc1cccc(C#N)c1)c1ccc(OC)cc1 584908306 NDWNZCJGTMUJNZ-IBGZPJMESA-N 324.380 2.745 30 50 DFEA C#CCCC1(CCNC(=O)CC[C@@H]2Cc3ccccc3CN2)N=N1 2325900955 OSMYZBJMYZBEFK-QGZVFWFLSA-N 324.428 2.563 30 50 DFEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1Cl 4143839 UKNYCZDDQAMRBJ-SNVBAGLBSA-N 305.761 2.959 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/CCc1ccco1 328615795 ZIVDHCOQUAIFIS-HOCLYGCPSA-N 317.389 2.907 30 50 DFEA C[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccc(F)cc1)O2 229972134 LKQGWGJPAHASNU-SWPKTZRSSA-N 324.315 2.800 30 50 DFEA Cc1nc(N[C@@H]2COC[C@H]2Cc2ccncc2)c(C#N)c(C)c1C 1704298595 ISXCMIVNCXXLPJ-SJLPKXTDSA-N 322.412 2.943 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCCCN2CC(C)C)N=N1 2325890967 IWZOSAWDCKIGRF-HNNXBMFYSA-N 304.438 2.579 30 50 DFEA O=C1C2=C/C(=C\NCCc3ccccc3)C(=O)N2c2ccccc21 102725605 ZXISCGOKBSBDJO-FYWRMAATSA-N 316.360 2.830 30 50 DFEA CCCCN(CC#Cc1ccccc1)C(=O)c1cccc(=O)[nH]1 55271977 GJJNFGXPMGNXEZ-UHFFFAOYSA-N 308.381 2.669 30 50 DFEA Cc1cc(NC(=O)c2sc(NC(C)C)c(C#N)c2N)no1 44892611 OXFQRQSTEGREBR-UHFFFAOYSA-N 305.363 2.571 30 50 DFEA Cc1cc(C2CCN(C(=O)c3cc(C#N)cs3)CC2)[nH]n1 273664172 WNKGOZPYVVNXCV-UHFFFAOYSA-N 300.387 2.671 30 50 DFEA Cn1cc(CNC[C@@H]2CCN(Cc3ccccc3)C2)cc1C#N 192925628 PJWKPAOUCKDCFG-KRWDZBQOSA-N 308.429 2.508 30 50 DFEA Cc1cc(C#N)ccc1CN1CCC[C@H]1C[C@@H](O)c1cnn(C)c1 776799961 UGPLIAJBYXGRLX-RBUKOAKNSA-N 324.428 2.688 30 50 DFEA CCOC(=O)c1sc(N/N=C/c2cccc(O)c2)nc1C 4038844 BLPWXDDAGXSZNF-OVCLIPMQSA-N 305.359 2.780 30 50 DFEA C=CCN(Cc1ccccc1Cl)C(=O)Cc1nnc(N)s1 65410436 POLBRLGISREYKF-UHFFFAOYSA-N 322.821 2.531 30 50 DFEA N#Cc1nccnc1N1CCC[C@@H](n2cnc3ccccc32)C1 369003754 PRWNVXPLKGEWSU-CYBMUJFWSA-N 304.357 2.539 30 50 DFEA C=CCCC(=O)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2 77353774 AYQDXIHTLDLUEB-UHFFFAOYSA-N 308.422 2.812 30 50 DFEA COc1ccccc1-c1nnc(S)n1/N=C/c1cccnc1 5911692 HTJYTOYHHRWEJQ-LICLKQGHSA-N 311.370 2.520 30 50 DFEA COc1ccccc1/C=N\NS(=O)(=O)c1ccc(C)c(C)c1 17054648 ODIQRMMUFFULPI-BOPFTXTBSA-N 318.398 2.624 30 50 DFEA C#CCCC1(CCC(=O)N(C)C2CCN(CCC)CC2)N=N1 952880438 FNIVUQUWGFRONV-UHFFFAOYSA-N 304.438 2.675 30 50 DFEA N#Cc1ccc(C2CCN(C[C@H](O)c3ccccc3)CC2)nc1 879024543 XTHJSOWGFFVJSC-IBGZPJMESA-N 307.397 2.866 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1cc(F)ccc1C#N 284657521 DCRMXSQQUCFYOC-RCCFBDPRSA-N 318.392 2.713 30 50 DFEA N#Cc1cc(C(=O)N2CC[C@@H](Oc3ccccc3Cl)C2)c[nH]1 181362794 DQNJLRODDDGIPW-CYBMUJFWSA-N 315.760 2.833 30 50 DFEA CCOC(=O)[C@H]1C/C(=C/c2ccc(=N)[nH]c2)C(=O)c2ccccc21 1875308501 JBDDOSJKHNSXNU-OVHOFWQVSA-N 322.364 2.811 30 50 DFEA C[C@H]1CN(c2ccc(C#N)nn2)[C@H](C)[C@@H](C)N1Cc1ccccc1 404453381 ZRKWHIGGFQUUAA-ARFHVFGLSA-N 321.428 2.836 30 50 DFEA C#C[C@H](NC(=O)N[C@H](C)c1ccc(Br)cn1)C(C)C 225595354 KPZBSAJOKIDJGZ-PWSUYJOCSA-N 324.222 2.862 30 50 DFEA CC(C)[C@H](/N=C(/O)[C@@H]1CCCCC(O)=N1)[C@H](O)C(F)(F)F 328598920 PBCDUYLDWNVXID-LSJOCFKGSA-N 310.316 2.790 30 50 DFEA CN1C(=C2C(=N)N(c3ccccc3)CC2=O)N(C)c2ccccc21 334157832 USCYVTFLFANWBL-UHFFFAOYSA-N 318.380 2.851 30 50 DFEA Cc1cccc(C[C@@H]2S/C(=N/N=C/c3ccco3)NC2=O)c1 5009909 SADHMYJQSKMGEZ-FBJMNJBLSA-N 313.382 2.752 30 50 DFEA N/C(=N\OC(=O)c1cccnc1)c1ccc(Cl)cc1Cl 13497517 GPHZOIWXXFMMTO-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA Cn1cc(C[N@]2C[C@@H]2COc2ccc(C#N)c3ccccc23)cn1 1875379180 OAQCCKVPYKKXKV-WAIKUNEKSA-N 318.380 2.708 30 50 DFEA N#Cc1ccccc1OCCCn1cnc2ccccc2c1=O 4869345 NWWCHGLHWGIVGX-UHFFFAOYSA-N 305.337 2.737 30 50 DFEA C=CCn1cc(CNCCc2cnn(-c3ccccc3)c2)c(C)n1 55282631 DDYOJJREBPYEQH-UHFFFAOYSA-N 321.428 2.896 30 50 DFEA COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1Cn1cccn1 6925512 ZVIHDBCITXVLED-GQCTYLIASA-N 322.368 2.570 30 50 DFEA CC#CCNC(=O)Nc1cccc2c1CN(c1nccs1)C2 242047914 VRDKVNYFRQPFEF-UHFFFAOYSA-N 312.398 2.808 30 50 DFEA C=C(C)COc1ccc(NC(=O)N(C)[C@H](C)CC(=O)NC)cc1 97217660 RDGKMEWNJSNELM-CYBMUJFWSA-N 319.405 2.630 30 50 DFEA Cc1ccn(Cc2ccccc2Br)c(=O)c1C#N 183277920 NQJPAOPFNWICGV-UHFFFAOYSA-N 303.159 2.839 30 50 DFEA N#Cc1ccnc(NC[C@@H](c2cccnc2)N2CCCCC2)c1 826796111 PHLOKKKVAZFTEE-KRWDZBQOSA-N 307.401 2.987 30 50 DFEA CN1CCCc2cc(NC(=O)Nc3ccn(CCC#N)n3)ccc21 186578691 MICFRFMWJNOMSS-UHFFFAOYSA-N 324.388 2.823 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3cccs3)C2)n1 328613552 SHTSKTOGNKDJOF-LLVKDONJSA-N 304.375 2.640 30 50 DFEA N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1 590291344 XLACLJKYIXQPQC-UHFFFAOYSA-N 306.287 2.867 30 50 DFEA CN(C)c1ccc([C@@H]2CCCN2c2cccc(F)c2C#N)nn1 591614687 VBNKQZZIBUPPKN-INIZCTEOSA-N 311.364 2.895 30 50 DFEA N#Cc1cc(-c2c[nH]c3ncccc23)ccc1N1CC(C(=O)O)C1 1875355030 XTMNTRKCSATXKG-UHFFFAOYSA-N 318.336 2.622 30 50 DFEA Cn1cc(/C(O)=N/[C@@H]2CC(C)(C)OC2(C)C)c([C@H]2CCOC2)n1 328632772 SDMDLMVQIAYFMM-WCQYABFASA-N 321.421 2.575 30 50 DFEA C=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)[C@@H](C)CC)c1C 230215371 NEKYPZJJGLRCLX-GUYCJALGSA-N 321.465 2.532 30 50 DFEA CC1(C)OB(c2cccc(Br)c2F)OC1(C)C 169978562 JEUIEKUVZKBRRK-UHFFFAOYSA-N 300.964 2.887 30 50 DFEA in-vitro Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCCC1 200511222 SWJZMZPRCHGWGV-UHFFFAOYSA-N 315.222 2.530 30 50 DFEA CC1(C)CN(C(=O)c2ccc(C#N)[nH]2)[C@@H]1c1nccn1C1CC1 952890782 KYWAMYXYIAYBBE-CQSZACIVSA-N 309.373 2.641 30 50 DFEA CC(C)c1nc([C@H]2CN(c3ncccc3C#N)C[C@@H]2C2CC2)n[nH]1 1775984772 ANENVSWPZVYIOY-CABCVRRESA-N 322.416 2.825 30 50 DFEA CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)CCO 2481751 SYIUQRCFDDPMCK-UHFFFAOYSA-N 323.436 2.629 30 50 DFEA CCN(CC)CC#C[C@@H](CN1CCCCC1)N1CCCCC1 22015500 LQQADROPWMVHTJ-IBGZPJMESA-N 305.510 2.672 30 50 DFEA COc1cccc([C@H](C)N2CCN(c3cccc(C#N)n3)CC2)c1 265539700 OTBFXVQGFZISOS-HNNXBMFYSA-N 322.412 2.845 30 50 DFEA N#Cc1cc2cccnc2nc1N1CCC[C@@H]1[C@H]1CCCOC1 596285096 HIFWZGCVWJFVPH-GOEBONIOSA-N 308.385 2.897 30 50 DFEA N#Cc1cc(C(=O)N[C@@H]2COc3ccc(F)cc3C2)ccc1F 366486743 FCYNDKUSXZFGHD-AWEZNQCLSA-N 314.291 2.570 30 50 DFEA CC1(C)CC(=O)C(=CNC2CC(C)(C)NC(C)(C)C2)C(=O)C1 100500917 QHJAWJOCQLSXJU-UHFFFAOYSA-N 306.450 2.727 30 50 DFEA CCOC(=O)/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1 210406019 OMIOIMLBPXXMNT-ZHACJKMWSA-N 302.179 2.562 30 50 DFEA CCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO 137746269 NKOLYWXODIHTSI-BBWFWOEESA-N 303.487 2.729 30 50 DFEA CS[C@H](C)C(=O)N[C@@H](C#N)c1cccc(Br)c1 162192955 PTURTMADFACKTD-KCJUWKMLSA-N 313.220 2.881 30 50 DFEA Cc1csc([C@H](NC(=O)Nc2cc(C#N)ccn2)C2CC2)n1 170089874 JJVUUNMOCLTUQX-CYBMUJFWSA-N 313.386 2.991 30 50 DFEA N#C[C@@H]1CC[C@@H](S(=O)(=O)N[C@H]2CCCc3ccccc32)C1 585079562 KXPJOKQAFKTLHV-XPKDYRNWSA-N 304.415 2.676 30 50 DFEA C=CCn1c([C@@H](C)NC(=O)c2cccc(C)c2)n[nH]c1=S 5981568 ISLBNGFKHRYNNU-LLVKDONJSA-N 302.403 2.926 30 50 DFEA CC1(C)OB(c2cc(F)ccc2NC(=O)C2CCC2)OC1(C)C 404919055 SHDKJYVZUONWBF-UHFFFAOYSA-N 319.185 2.864 30 50 DFEA CC(=O)c1ccc(NC(=O)ON2C(=O)c3ccccc3C2=O)cc1 2155775 QKAFUYRFJVEARC-UHFFFAOYSA-N 324.292 2.649 30 50 DFEA C=CCN(Cc1nc(-c2ccccc2)no1)Cc1nccn1C 55393033 GDQWQEPTKKVAPL-UHFFFAOYSA-N 309.373 2.658 30 50 DFEA Cc1ccc([C@H]2O[C@@]3(C)OC(=N)[C@@](C#N)([C@H]3C)C2(C#N)C#N)cc1 239402785 RDDORIYLESTKBE-PZMTTYODSA-N 320.352 2.970 30 50 DFEA C[C@H]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])C[C@@H]1n1ccnc1 274258346 MEFJNSNRIFCPII-LRDDRELGSA-N 311.345 2.750 30 50 DFEA CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O 116703 CWOMOQNROQZPFC-GZTJUZNOSA-N 321.446 2.922 30 50 DFEA O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 5009062 OFVNKRMADPFPSJ-XNTDXEJSSA-N 300.343 2.915 30 50 DFEA N#Cc1cc(C(=O)N[C@H]2COc3ccc(F)cc3C2)ccc1F 366486744 FCYNDKUSXZFGHD-CQSZACIVSA-N 314.291 2.570 30 50 DFEA CO[C@@H]1C[C@@H](COc2cccnc2)N(c2ccc(C#N)cc2)C1 1775957004 QQXIIRPESAOSAQ-FUHWJXTLSA-N 309.369 2.626 30 50 DFEA C=CCn1c(C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 6730126 GBPFLBJOMRYLDV-LBPRGKRZSA-N 316.430 2.742 30 50 DFEA C=CCn1c(C)cc(C(=O)Cn2c(Cl)cccc2=O)c1C 122749658 JFILMQAHGHCJRG-UHFFFAOYSA-N 304.777 2.989 30 50 DFEA Cc1ccc(C#N)cc1NC(=O)N1CCC[C@@H](N2CCCC2)C1 368802869 SWQGQJKGWMQKBR-MRXNPFEDSA-N 312.417 2.959 30 50 DFEA CCOC(=O)N(Cn1nnc2ccccc21)c1ccccc1C#N 48564137 YFITZMNYZKKQIV-UHFFFAOYSA-N 321.340 2.924 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2c(C)nn(CC)c2C)C1 91876518 XSHFBZJBGWPERL-KRWDZBQOSA-N 305.422 2.763 30 50 DFEA CC[C@@H](CC#N)NC(=O)C(C)(C)[C@@H]1CCC[C@H](C(F)(F)F)N1 1417705851 OVDDGVXJFSWHTK-SDDRHHMPSA-N 319.371 2.894 30 50 DFEA N#Cc1ccc(C(=O)Nc2ccccc2OC[C@H]2CCCO2)cn1 952984893 UEHHQTSLWIMUCH-OAHLLOKOSA-N 323.352 2.763 30 50 DFEA N#Cc1ccc(Br)c(I)c1 71793120 DJJFGIFVKLWDFS-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA in-vitro C#CCCC1(CCNC(=O)C[C@@H]2OCCc3ccsc32)N=N1 2325887133 VVARNIXCMBATIQ-ZDUSSCGKSA-N 317.414 2.834 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CN(CC)c3ccccc32)N=N1 2325891616 QQXWCFRNTBMRBB-HNNXBMFYSA-N 310.401 2.692 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CN(CC)c3ccccc32)N=N1 2325891617 QQXWCFRNTBMRBB-OAHLLOKOSA-N 310.401 2.692 30 50 DFEA C#CCCC1(CCC(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)N=N1 2325892640 VDYUPNSZEFYQOB-HZPDHXFCSA-N 318.465 2.826 30 50 DFEA CCC(=O)c1ccc(NC(=O)C[n+]2cc3ccccc3cn2)cc1 2519847 GPYXONMKGMZYCI-UHFFFAOYSA-O 320.372 2.754 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(F)cccc1Cl 4845241 DLPDDVJSLCAGSD-ZDUSSCGKSA-N 324.739 2.836 30 50 DFEA N#CCCN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)O 36563351 SZHHVPOCAABCBR-HZPDHXFCSA-N 314.385 2.820 30 50 DFEA C[C@H](/N=C(/O)Nc1ncc(C(F)(F)F)s1)[C@H]1CCOC1 330445750 RAOFXSCFRIXHTD-BQBZGAKWSA-N 309.313 2.913 30 50 DFEA N#Cc1ccc(N2CCN(C[C@@H]3CCC=CO3)CC2)c(F)c1 191069273 CJHUDAGUXULNSL-HNNXBMFYSA-N 301.365 2.512 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S 1216138 OXPWWDPSDQFCJG-XYOKQWHBSA-N 307.396 2.788 30 50 DFEA Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1C#N 343246398 ULQVAGCKXDISHG-BLLLJJGKSA-N 315.323 2.852 30 50 DFEA C=CCn1cc(CNCC2(Cn3nc(C)cc3C)CC2)c(C)n1 55212030 ROUFYRGPIHMDAA-UHFFFAOYSA-N 313.449 2.761 30 50 DFEA C=CCC[C@@H](NC(=O)CCc1ccc(Cl)s1)C(=O)O 263038075 ZLWIPLQRNYUSNY-SNVBAGLBSA-N 301.795 2.870 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1cc(F)ccc1C#N 284657515 DCRMXSQQUCFYOC-KZNAEPCWSA-N 318.392 2.713 30 50 DFEA CCCCCCCC(=O)N1CCC[C@@H](CN2CC[C@@H](O)C2)C1 408517225 CVVRNWLVUZJCDW-DLBZAZTESA-N 310.482 2.652 30 50 DFEA Cc1ccc(C2(C(=O)Nc3cc(C#N)ccn3)CCOCC2)cc1 278073795 ZUFARMGOPFFBIX-UHFFFAOYSA-N 321.380 2.949 30 50 DFEA N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1 5042440 OPIHNHAYPRSQET-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA CC1(C)C/C(=N\O)[C@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 4785975 RPUNRBFUGUBOBN-BDBQSGOASA-N 321.377 2.625 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@@H]1c1cccc(F)c1 225678416 ZTPKKXNAWHZWQN-XJKSGUPXSA-N 314.316 2.547 30 50 DFEA CC1(C)CN(C(=O)C/N=C(/O)C2CCCCC2)[C@@H]1[C@@H]1CCCO1 329747189 ZHBVOBFEHGCSCL-GOEBONIOSA-N 322.449 2.939 30 50 DFEA N#Cc1cccc(C(=O)N[C@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)c1 223396984 URYMSYUYUNPEKS-MHORFTMASA-N 310.397 2.882 30 50 DFEA C=CCC(O)(CC=C)CNC(=O)Cc1ccc(O)c(Cl)c1 820449228 WUEOKACNKYVSGV-UHFFFAOYSA-N 309.793 2.588 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N1CCC(O)(Cc2nc(C)cs2)CC1 585128213 VXSOTKAOGQHYFH-CYBMUJFWSA-N 322.474 2.950 30 50 DFEA CCCN(Cc1cc(C#CCO)cs1)[C@H]1CCCC[C@@H]1O 1616093311 BUVTYTXJJOQGPR-IRXDYDNUSA-N 307.459 2.607 30 50 DFEA CCOC(=O)c1sc(N/N=C/c2ccccc2O)nc1C 4159005 ATCLBIWNPGMWSG-OVCLIPMQSA-N 305.359 2.780 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@](C)(CC)c2cnccn2)N=N1 2325900333 UJSKIOLTNPQXTL-MRXNPFEDSA-N 313.405 2.616 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1 4263690 QHUHKJJEVKWZDX-ZDUSSCGKSA-N 306.749 2.697 30 50 DFEA N#C[C@H]1CSCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1 342105737 NJJJAKQQBVCIKX-VIFPVBQESA-N 318.295 2.926 30 50 DFEA CCC[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2C(C)C 239274696 AOXRGMXPEMMBEN-CAVOSLQRSA-N 300.362 2.725 30 50 DFEA N#C[C@@H]1CSCCN1C(=O)c1cc(Cl)c(N)c(Cl)c1 271822273 AKMNATYJDNBNBX-MRVPVSSYSA-N 316.213 2.657 30 50 DFEA N#CCCn1ccc(NC(=O)Nc2ccc(-c3cc[nH]n3)cc2)n1 191413521 DXPYVQHFJOLTIZ-UHFFFAOYSA-N 321.344 2.831 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)Cn1nc(C)c(C(C)=O)c1C 211668626 DHHXKWNPTLVXPN-LRDDRELGSA-N 315.417 2.824 30 50 DFEA O=C1OCC[C@@H]1CCO/N=C(/c1ccccc1)C(F)(F)F 1875259287 HAHWYLAVXQUKMD-ZJUCDATASA-N 301.264 2.923 30 50 DFEA Cc1cc(C)cc([C@H](O)Cn2cc(Br)c(C#N)n2)c1 2332238139 UKRXHEPBIMRCNW-CQSZACIVSA-N 320.190 2.868 30 50 DFEA C=C(C)COc1ccc(C(=O)N[C@H](C)Cc2cnccn2)cc1 55211601 HGZPYLKCUYQIFR-CQSZACIVSA-N 311.385 2.793 30 50 DFEA CCc1ncc(/C(O)=N/[C@H]2CCCO[C@@H]2c2cnn(C)c2)s1 328626911 MEEGIIQXUDNQSX-SMDDNHRTSA-N 320.418 2.664 30 50 DFEA CO[C@H](/C(O)=N/[C@H]1CCCN(Cc2ccccc2)C1=O)C1CC1 328588608 JYLAKVPNBCDFBP-HOTGVXAUSA-N 316.401 2.559 30 50 DFEA CC(C)n1cnc(S(=O)(=O)Nc2ccc(CCC#N)cc2)c1 901740297 LDVODZIJRYXHER-UHFFFAOYSA-N 318.402 2.721 30 50 DFEA C[C@@H]1CCCCN1[C@H](C)CNC(=O)Nc1ccc(C#N)cc1 252452561 OWVLSYWOKFDDNO-ZIAGYGMSSA-N 300.406 2.943 30 50 DFEA N#Cc1cc(F)c(N2CCC(OC[C@H]3CCOC3)CC2)c(F)c1 302118710 CTNPGWHKRMICOE-LBPRGKRZSA-N 322.355 2.858 30 50 DFEA COc1ccc(N/C(S)=N\Cc2cccnc2)cc1OC 13497320 WMODKYIZHUABFZ-UHFFFAOYSA-N 303.387 2.997 30 50 DFEA CC1(C)OB(c2ccc([S@@](=N)(=O)C(F)F)cc2)OC1(C)C 1857785607 BPRYATMUYIQCER-OAQYLSRUSA-N 317.166 2.614 30 50 DFEA Cc1oc(C#N)cc1-c1nc([C@]23OCCC[C@H]2C3(F)F)no1 2325762010 UVWWJULZIODUKU-ZWNOBZJWSA-N 307.256 2.781 30 50 DFEA C#CCCC1(CCC(=O)NCc2oc(CCC)nc2C)N=N1 2325885762 DNSJEBZYLQUAIR-UHFFFAOYSA-N 302.378 2.907 30 50 DFEA Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccccc2)n1 4192223 CSPJWVSGYLAPPK-UHFFFAOYSA-N 322.397 2.838 30 50 DFEA C=CC[C@@H](C(=O)N[C@@H]1CNc2c(c(C)nn2C)C1)c1ccccc1 1616031818 BIMKFFJMKPVRSS-JKSUJKDBSA-N 324.428 2.541 30 50 DFEA CC1(C)OB(c2cccc([C@@H](O)c3nccs3)c2)OC1(C)C 169974938 MVAJNJUOLYFDDW-CYBMUJFWSA-N 317.219 2.524 30 50 DFEA N#Cc1cc(CNc2cccc(N3CCOCC3=O)c2)cs1 1875284255 TXBSSMIZMXJXCE-UHFFFAOYSA-N 313.382 2.595 30 50 DFEA Cc1conc1N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328622232 IHPUAGXKWKXUJI-ZIAGYGMSSA-N 301.346 3.087 30 50 DFEA Cc1cc(NC(=O)C[C@H]2OCCc3ccccc32)n(CCC#N)n1 239654146 BMQNOTZGLGCTPD-MRXNPFEDSA-N 324.384 2.748 30 50 DFEA CC(C)[C@]1(CO)CCN(C(=O)c2ccc(C3(C#N)CC3)cc2)C1 378049578 SBMRGXWRUWFWCH-LJQANCHMSA-N 312.413 2.722 30 50 DFEA COc1cc(CC(=O)NC2(c3cccc(C#N)c3)CC2)ccc1O 295410227 DDEVQOAGEAOUDR-UHFFFAOYSA-N 322.364 2.620 30 50 DFEA C=CCN(Cc1cccs1)S(=O)(=O)c1ccc(OC)nc1 195068776 CSAQQDKXAFNKKZ-UHFFFAOYSA-N 324.427 2.529 30 50 DFEA C=C(C)CN(CC)C(=O)c1cnn2c1NCC[C@H]2C(F)(F)F 1875282629 MJPCDDODRBSLBO-NSHDSACASA-N 316.327 2.840 30 50 DFEA C=CCCC(=O)Nc1ccc(COC(=O)N2CCOCC2)cc1 2875861 OLMOQGDYQZXYJI-UHFFFAOYSA-N 318.373 2.560 30 50 DFEA CC(C)N1CCC[C@@H](CNC(=O)Nc2cccc(C#N)c2)C1 67562671 OBUCNUSTKPFUIJ-HNNXBMFYSA-N 300.406 2.800 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 373942441 GCKPNQJAMLLIIG-SNVBAGLBSA-N 309.325 2.695 30 50 DFEA CC[C@@H](COC)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 426684541 SAYGRDODBPFYLA-INIZCTEOSA-N 315.417 2.678 30 50 DFEA C=CCn1c(CN)nnc1SCC1CCC(F)(F)CC1 426623174 FXMBBPHZVYUJAZ-UHFFFAOYSA-N 302.394 2.840 30 50 DFEA COc1cccc(-c2nc(C(=O)N[C@H]3CC[C@H](C#N)C3)c(C)[nH]2)c1 170598526 KXEPYYXSUSDXKR-JSGCOSHPSA-N 324.384 2.816 30 50 DFEA C=CCN1CCN(C(=O)[C@@H](C)Oc2ccccc2C(C)C)CC1 12383106 QEPGMNZYKNQMFL-MRXNPFEDSA-N 316.445 2.908 30 50 DFEA COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Cl 206184311 MDHWTWLHHHGQQE-UHFFFAOYSA-N 314.549 2.565 30 50 DFEA C#CCCC1(CCC(=O)N2CCN(C)c3ccccc3C2)N=N1 952880456 GJOSYIFNWSEDCW-UHFFFAOYSA-N 310.401 2.821 30 50 DFEA C=C(C)[C@@H]1C[C@H](C#N)[C@H](C)[C@H](NC[C@@H](O)CN2CCCCC2)C1 1875275076 UURMFVFMVPBDSX-UURKPOQGSA-N 319.493 2.553 30 50 DFEA CC(C)[C@@H](NC(=O)/C=C/CN(C)C)c1ccc(F)c(C#N)c1 1875374386 NHCSWOZHYYMLPV-FUTAKVPZSA-N 303.381 2.628 30 50 DFEA C#CCCC1(CCNC(=O)C(C)(C)[C@@H](N)c2ccccc2)N=N1 2325901026 QQFJQBUQOCDKQR-HNNXBMFYSA-N 312.417 2.794 30 50 DFEA O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1 3958543 XJOPIKWRRWNIRV-RIYZIHGNSA-N 302.246 2.655 30 50 DFEA CS(=O)(=O)c1ccc(C2=C(Br)C(=O)CC2)cc1 141447399 RWDCKVDOJYLMSM-UHFFFAOYSA-N 315.188 2.559 30 50 DFEA C[C@@H](c1ccncn1)N(C)Cc1ccc(C#CC(C)(C)O)s1 823652621 NXHNGAODCZDGPN-ZDUSSCGKSA-N 315.442 2.854 30 50 DFEA CCc1nn(C[C@@]2(C)CC2(Cl)Cl)c(=O)c(C#N)c1CC 408519653 LZOPGOXLNDUCQL-CYBMUJFWSA-N 314.216 2.824 30 50 DFEA CC(C)CN(CC#C[C@@H](CO)NCc1ccccc1)CC(C)C 2199443 POXNNRIKOHTPIC-FQEVSTJZSA-N 316.489 2.755 30 50 DFEA CO[C@H]1C[C@@H](CO)N(Cc2ccc(-c3ccccc3C#N)cc2)C1 344732001 VWUBUHDQUKGSMP-OALUTQOASA-N 322.408 2.807 30 50 DFEA Cc1cccc(NC2CCN(C(=O)c3cc(C#N)ccn3)CC2)c1 283223594 YKBNXJMJTDBSQC-UHFFFAOYSA-N 320.396 2.978 30 50 DFEA CCc1cc(C#N)ccc1NC(=O)N1C[C@H]2CCC[C@@]2(CO)C1 95517174 AWPDNAUBTZMWFG-QAPCUYQASA-N 313.401 2.747 30 50 DFEA Cc1ccccc1-c1noc([C@H](C)S(=O)(=O)CCCC#N)n1 190930464 KAOIQBQYPYLWRE-LBPRGKRZSA-N 319.386 2.825 30 50 DFEA N#Cc1cncc(N2CCC[C@@H]2Cc2cc(F)ccc2F)n1 420656340 UNMCHZWWUDXRIF-CQSZACIVSA-N 300.312 2.838 30 50 DFEA Cc1cnn(CC/C(O)=N/[C@H]2CCCc3nc(O)ccc32)c1 328904079 ITXHXMWLQSNBRI-AWEZNQCLSA-N 300.362 2.716 30 50 DFEA N#Cc1cnccc1N1CC[C@@](CO)(Cc2ccc(F)cc2)C1 377180532 UHBFOXNNJSPAII-GOSISDBHSA-N 311.360 2.524 30 50 DFEA CC(C)N1CCC([C@H](C#CCO)N(C)C2CCCCC2)CC1 96152030 KYSIDLHAGYCNSK-IBGZPJMESA-N 306.494 2.736 30 50 DFEA Cc1c(CN(C)C[C@H]2CCN(CC(C)C)C2)cc(C#N)n1C 670440834 USIHMTOHPNLPAW-MRXNPFEDSA-N 302.466 2.615 30 50 DFEA Cc1ccc(CN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 5236130 QHYBHGAQYQUVHT-UHFFFAOYSA-N 318.380 2.584 30 50 DFEA C=CCCOc1cccc(NC(=O)Cn2ccc(C)cc2=O)c1 253417777 HBOCAQZIFDQSEP-UHFFFAOYSA-N 312.369 2.750 30 50 DFEA C=C(C)C[C@H](C)C(=O)N1CCC(O)(Cc2ccccn2)CC1 888099851 VKNFBALDMSEMDR-HNNXBMFYSA-N 302.418 2.580 30 50 DFEA N#Cc1cc(F)cc(C(=O)N2CCC[C@@]3(CCc4c[nH]nc43)C2)c1 2356134330 JHVNLGVYNDUTMA-GOSISDBHSA-N 324.359 2.541 30 50 DFEA N#Cc1cc(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)ccn1 193483188 OGRMZSAGGVVUBQ-KRWDZBQOSA-N 318.380 2.578 30 50 DFEA CC(C)(O)C#C[C@](O)(c1ccccc1)c1ccc(F)c(F)c1 12381155 LNHFMTZKQIWNJO-SFHVURJKSA-N 302.320 2.975 30 50 DFEA C=CCN1CCN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)CC1 13323257 WEHAAUBUQDNXLA-AWEZNQCLSA-N 322.836 2.746 30 50 DFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N/OC(=O)CC1CCCCC1 18173067 VQHBALORONOWBA-UHFFFAOYSA-N 319.361 2.923 30 50 DFEA CN(C)CC/N=C(\S)Nc1ccc(Br)cc1 8683608 LRKPJPCOGFFNAX-UHFFFAOYSA-N 302.241 2.708 30 50 DFEA Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1 357594349 DZFMTLHLYQXLJV-UHFFFAOYSA-N 307.401 3.177 30 50 DFEA CN(C)CCN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 128533478 HWRGRBJEVCYYNX-ZYSHUDEJSA-N 323.440 2.661 30 50 DFEA N#Cc1ccc(N2CCC(C(F)(F)F)(C(F)(F)F)C2)nn1 301895827 YODYOELPUNERTF-UHFFFAOYSA-N 310.201 2.669 30 50 DFEA CC(C)(C)OC(=O)NCCC(=O)N[C@H](CC#N)c1ccccc1 408513995 PVGSJUMIZPROKK-CQSZACIVSA-N 317.389 2.672 30 50 DFEA COC1(/C=N\NS(=O)(=O)c2ccc(C)cc2)CCCCC1 4576862 JLPNYBSEWQUIES-VBKFSLOCSA-N 310.419 2.608 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)N(C)CCO3)N=N1 952882972 ZPJLANXUQGWHSC-UHFFFAOYSA-N 312.373 2.809 30 50 DFEA CCc1c(C)sc(NC(=O)C2CCN(C(C)=O)CC2)c1C#N 6726246 MWKXBZCGKQIBMW-UHFFFAOYSA-N 319.430 2.688 30 50 DFEA C#CCSc1nnc(-c2ccc(=O)n(Cc3ccccc3)c2)o1 3052070 ONEXGYGZEHWYCS-UHFFFAOYSA-N 323.377 2.672 30 50 DFEA COCc1ccc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)o1 328624122 JSGAEIWKENVCHH-ZDUSSCGKSA-N 318.377 2.677 30 50 DFEA COC(=O)c1cc(OC)ccc1NC(=O)c1cccc(C#N)c1 336926310 XCMVNWSNCBFSIB-UHFFFAOYSA-N 310.309 2.606 30 50 DFEA Cc1c(C#N)c(NC(=O)N(C)Cc2ccc(Cl)s2)nn1C 1615623294 ZHRJNUCWCQFFGH-UHFFFAOYSA-N 323.809 2.979 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCc3cc(CN)ccc32)N=N1 2325900594 BECNVIOAFIQWDF-INIZCTEOSA-N 310.401 2.605 30 50 DFEA C=CCC[C@@H](NC[C@H](c1cnn(C)c1)N(C)C)c1ccco1 225605459 UINGYWGGKYFSSI-HZPDHXFCSA-N 302.422 2.913 30 50 DFEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@H]2O 34723181 YMCWOAZGWMZGQT-KYQPOWKGSA-N 304.430 2.850 30 50 DFEA in-vitro CCCN(C(=S)Nc1ccccc1)[C@@H]1CC[S@@+](=O)(O)C1 334159564 ZLHOPPIUCSZUQU-CYBMUJFWSA-P 313.468 2.840 30 50 DFEA CC(=O)NCc1ccc([C@H]2CCCN2c2ccncc2C#N)o1 364348505 TXDVRQTYFZGFTF-MRXNPFEDSA-N 310.357 2.524 30 50 DFEA N#Cc1ccc(CN2CC[C@]3(C2)C(=O)Nc2ccccc23)c(F)c1 368782582 CLABJTJKBNTKAS-LJQANCHMSA-N 321.355 2.793 30 50 DFEA COc1ccc2c(ccc[n+]2CC(=O)c2ccc([N+](=O)[O-])cc2)c1 2532648 WQPTXKSIUCNXFO-UHFFFAOYSA-N 323.328 2.927 30 50 DFEA COc1cccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c1 9110357 CRSZPSFVSTVGOX-MRXNPFEDSA-N 323.348 2.870 30 50 DFEA CC1(C)OB(c2ccc(F)c(Br)c2)OC1(C)C 306762344 GZNYEVRWYUIXSW-UHFFFAOYSA-N 300.964 2.887 30 50 DFEA Cc1ccc(N/C(N)=N\c2nc(-c3ccccc3)cc(=O)[nH]2)cc1 20064191 TXDCORVAMVYTNY-UHFFFAOYSA-N 319.368 2.804 30 50 DFEA Cn1nnc2c1C[C@@H](C(O)=Nc1nc(C(C)(C)C)cs1)CC2 329768355 DQDDARKXJZWLRX-VIFPVBQESA-N 319.434 2.962 30 50 DFEA CN(c1cccc(F)c1C#N)C1CCN(c2cccnn2)CC1 242284639 YIJWFIGRUCNHQK-UHFFFAOYSA-N 311.364 2.593 30 50 DFEA CC1(C)OB(c2cc(F)ccc2CN2CCCC2)OC1(C)C 169746655 CPMLOZMLPLXSKB-UHFFFAOYSA-N 305.202 2.721 30 50 DFEA in-vitro COc1ccc(C(=O)N(C)C2(C#N)CCC2)c(OC(F)F)c1 189117029 RRSUUKSSGFHXMS-UHFFFAOYSA-N 310.300 2.815 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cl)ccc2O)cc1 97010 BDJLZLNOWIAPEM-CXUHLZMHSA-N 324.789 2.666 30 50 DFEA CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1 238548 CKGAYKFDVPKFRO-MHWRWJLKSA-N 302.403 2.540 30 50 DFEA Cc1onc(NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 306655054 XJQSKECFSOWASC-UHFFFAOYSA-N 324.186 2.629 30 50 DFEA COC(=O)c1ccc(CB2OC(C)(C)C(C)(C)O2)c(OC)c1 170005896 GLZPVXFLWHLLPF-UHFFFAOYSA-N 306.167 2.656 30 50 DFEA N#CCCCOc1cccc(CN2CCN(C3CC3)[C@H](C#N)C2)c1 371336991 RTVQRSAHBBNPOB-GOSISDBHSA-N 324.428 2.541 30 50 DFEA O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CC[C@H](CO)C1 304291063 MIIKPZDZTYVYGV-SFHVURJKSA-N 320.392 2.933 30 50 DFEA C=CCC[C@H](CO)NC(=O)Cc1c[nH]c2cccc(OCC)c12 408520512 JBNXGPYRCCOHHD-CQSZACIVSA-N 316.401 2.552 30 50 DFEA C=CCN1C[C@H](C)N(C(=O)c2c(C)cccc2OC)C[C@@H]1C 1615750702 JADXBCXQTLQCQA-GJZGRUSLSA-N 302.418 2.724 30 50 DFEA O=C1C=C/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc21 189820 ARNIWRAVNYNAQF-OBGWFSINSA-N 315.325 2.756 30 50 DFEA Cc1c(C#N)c(N2CCC3(CC2)COC(=O)O3)nc2ccccc12 1857679355 IONHAEUQQWTIJC-UHFFFAOYSA-N 323.352 2.921 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@]34CCCC[C@]3(COC4)C2)N=N1 952881700 QUXZOSOFWOUJDC-IAGOWNOFSA-N 315.417 2.761 30 50 DFEA C#CCCC1(CCC(=O)N2CCn3c(cnc3C(F)F)C2)N=N1 2325900713 GXODWKDZLROQCB-UHFFFAOYSA-N 321.331 2.519 30 50 DFEA C=CCn1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1 6726821 WEDRUGCRZWSWAC-UHFFFAOYSA-N 318.402 2.512 30 50 DFEA C=CCc1cccc(OC)c1OCCOCCN1CCCC1 6470730 ZSZMFCHXWSDHPM-UHFFFAOYSA-N 305.418 2.915 30 50 DFEA C(=N\Nc1nc2ccccc2[nH]1)\c1ccc(N2CCOCC2)cc1 31830534 MSFTUFAPLCOSMM-UYRXBGFRSA-N 321.384 2.846 30 50 DFEA CN(c1cccnn1)C1CCN(c2ccc(C#N)cc2F)CC1 239366897 AGPHNYNVRMUBIV-UHFFFAOYSA-N 311.364 2.593 30 50 DFEA CCOC(=O)/C(Cl)=N\Nc1ccc(Br)cc1 95696956 CEERDXLTOMBNPH-NTEUORMPSA-N 305.559 2.976 30 50 DFEA Cc1c(CN(Cc2ccncc2)C[C@@H]2CCCO2)cc(C#N)n1C 1506413581 JSHIMXMNCUMTMR-IBGZPJMESA-N 324.428 2.781 30 50 DFEA CCOc1ccc(/C(C)=N/NS(=O)(=O)c2ccccc2)cc1 5102493 KRAVMBIXAOLGLV-GHRIWEEISA-N 318.398 2.788 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2CC(=O)Nc3ccccc32)N=N1 2325886438 XPFDPYKFYIHXQU-ZDUSSCGKSA-N 324.384 2.584 30 50 DFEA COC(=O)c1cc(OC(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1 169905060 NGEZKHKRAGECFG-UHFFFAOYSA-N 320.194 2.560 30 50 DFEA in-vitro COC(=O)C[C@@](C)(NCc1cccc(C#N)c1)c1ccncc1 191904266 LRUCHHIFAHSWCJ-GOSISDBHSA-N 309.369 2.521 30 50 DFEA C[C@H](OC[C@@H]1CCCO1)C(=O)N(CCC#N)c1ccc(F)cc1 584906820 JWEFBKGFWONOMM-BBRMVZONSA-N 320.364 2.656 30 50 DFEA N#CC1(NC(=O)CNc2cccc(CO)c2Cl)CCCCC1 585137310 RVOHILXBUNIJES-UHFFFAOYSA-N 321.808 2.587 30 50 DFEA CC1(C)OB(c2cccnc2OCc2ccccc2)OC1(C)C 169745922 IFMSDMPTVPMGOP-UHFFFAOYSA-N 311.190 2.960 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCCC[C@H]2n2cccn2)N=N1 2325891576 OVQMWHFYXDJTBV-HUUCEWRRSA-N 313.405 2.696 30 50 DFEA CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 1912267 MCPUZZJBAHRIPO-UHFFFAOYSA-N 310.357 2.536 30 50 DFEA investigational CC1(C)OB(c2ccc3cc(C(=O)O)sc3c2)OC1(C)C 170008032 OKXIUCATFDICGQ-UHFFFAOYSA-N 304.176 2.899 30 50 DFEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(-n2cncn2)cc1 5894086 WEEHJCFXPYDQJO-LREOWRDNSA-N 319.320 2.892 30 50 DFEA COc1cc(/C=C/C(=O)c2cn(C)nc2C)cc(OC)c1OC 6527234 SRWKSZVFPVIAGB-VOTSOKGWSA-N 316.357 2.650 30 50 DFEA biogenic,in-vitro C[C@H](NCC1(CO)COC1)c1ccc(-c2cccc(C#N)c2)cc1 367783660 NGAAQHPPDDKMHO-HNNXBMFYSA-N 322.408 2.885 30 50 DFEA Cc1[nH]nc2c1NC(=O)[C@H](C#N)[C@@H]2c1c(F)cccc1Cl 585145654 PZZBPGVTOKKJEP-GMSGAONNSA-N 304.712 2.734 30 50 DFEA CN(c1ccc(C#N)cn1)[C@H](CNC(=O)OC(C)(C)C)C1CC1 408522245 GAYMAEKIULLSFQ-CQSZACIVSA-N 316.405 2.693 30 50 DFEA N#Cc1cc(Br)cc(I)c1N 15443813 WAAPUHOUXZSDPT-UHFFFAOYSA-N 322.931 2.508 30 50 DFEA Cc1noc([C@@H](/N=C(/O)c2ccsc2)C2CCOCC2)n1 328613183 RAQOWYFBQUMXFC-LBPRGKRZSA-N 307.375 2.912 30 50 DFEA C#CCCC1(CCNC(=O)C23CCC(N(C)C)(CC2)CC3)N=N1 1875381056 IRFNPKDGRZDHLY-UHFFFAOYSA-N 316.449 2.723 30 50 DFEA CCN(C(=O)c1cnn(CCC#N)c1C)c1cccc(F)c1 888047150 PQKIOTYRMDORSY-UHFFFAOYSA-N 300.337 2.911 30 50 DFEA Cn1cncc1[C@@H]1C[C@@H](Nc2ncc(C#N)cc2Cl)CCO1 328628735 OAHBIVBGHKDWLC-FZMZJTMJSA-N 317.780 2.672 30 50 DFEA C[C@H](N[C@@H](C)c1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 127495981 CFZWKDUWJNDAGG-GJZGRUSLSA-N 324.428 2.940 30 50 DFEA Cc1cc([C@@H]2CCCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)[nH]n1 282142208 AZANUTQMVBPNOB-GFCCVEGCSA-N 311.345 2.882 30 50 DFEA Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)cc(C)c1O 17887772 YYQRZJLAUYDSGL-CAOOACKPSA-N 303.387 2.918 30 50 DFEA CN(C)[C@@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F 91625660 XEQHACZRVZEFAS-QGZVFWFLSA-N 311.360 2.616 30 50 DFEA CC(C)(C)NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 382636091 CWMDIMXXCQSZPH-UHFFFAOYSA-N 318.226 2.906 30 50 DFEA C=CCS(=O)(=O)N1CCC[C@H](CCc2ccccc2F)C1 14975504 HZMMXJVTZHNSPQ-CQSZACIVSA-N 311.422 2.986 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Cl)c1 4309829 MKYNESGOBWZPSV-ZDUSSCGKSA-N 306.749 2.697 30 50 DFEA C=CCNCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 1930701 KTQALLNTCVHUOQ-UHFFFAOYSA-N 322.430 2.518 30 50 DFEA Cc1ccc(S(=O)(=O)C[C@H](C)Nc2ncccc2C#N)cc1 131086023 ZZDFIFOUYLLPSG-ZDUSSCGKSA-N 315.398 2.536 30 50 DFEA N#C[C@@H]1COCCN1C(=O)c1ccc(Cl)cc1C(F)(F)F 186092374 GMSOZCHVVQYLAW-SECBINFHSA-N 318.682 2.723 30 50 DFEA CC#CC(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 12574995 OOBRVDYRJWKGIE-UHFFFAOYSA-N 305.805 2.507 30 50 DFEA CC(C)(C)OC(=O)N1CC(B2OC(C)(C)C(C)(C)O2)=CCO1 1857778468 NBVMMRFARRWOLD-UHFFFAOYSA-N 311.187 2.727 30 50 DFEA N#CCCN(CCC#N)C(=O)c1ccc(Cl)cc1[N+](=O)[O-] 2853931 DDZPRRRICDYZHS-UHFFFAOYSA-N 306.709 2.518 30 50 DFEA CC1(C)OB(c2cc(C(F)(F)F)ccc2C(=O)O)OC1(C)C 170006081 SWCOUWIBHDXHEY-UHFFFAOYSA-N 316.084 2.703 30 50 DFEA N#Cc1cccc(OCCN2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)c1 337277000 FIKUODKQYIBBNH-IPMKNSEASA-N 314.429 2.953 30 50 DFEA CN1CCCC[C@H]1CC/C(O)=N/Cc1nc(C(F)(F)F)n[nH]1 329400696 XWNMIKCNIMUXHL-VIFPVBQESA-N 319.331 2.545 30 50 DFEA CC(C)(C)OC(=O)N1CCN(Cc2cccc(C#N)c2)CC1 98213394 LHNLUSMHXRJUKL-UHFFFAOYSA-N 301.390 2.611 30 50 DFEA C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cc(F)cc(F)c1 18222945 YRUDNIIVAOELMC-VXJOIVPMSA-N 316.311 2.824 30 50 DFEA Cc1oc(C/N=C(/O)c2cccc3c2OCO3)cc1C(=O)O 328595053 JOKIYXBKGCGPFA-UHFFFAOYSA-N 303.270 2.520 30 50 DFEA C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C/C(=C\N(C)C)C(=O)[C@H](C)[C@@H]21 1875251996 ARBOYJJIGJQTEQ-URIBHZGBSA-N 305.418 2.635 30 50 DFEA C#CCCC1(CCNC(=O)[C@]2(C)CC[C@H](C(=O)O)C2(C)C)N=N1 2325900935 OJGIVPNVAHTPGO-WBMJQRKESA-N 319.405 2.595 30 50 DFEA CCCCNC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170004602 IZJUEMMGPGSPHQ-UHFFFAOYSA-N 303.211 2.516 30 50 DFEA CC(C)n1cc([C@@H]2CN(c3ccc(C#N)cc3)C[C@H]2CO)cn1 284532072 JYIZWXJNSODDSR-WMZOPIPTSA-N 310.401 2.548 30 50 DFEA Cn1cc([C@H]2CCCCN2C(=O)c2ccc(F)c(C#N)c2)cn1 331854977 AIYSWHMPKLMENE-MRXNPFEDSA-N 312.348 2.798 30 50 DFEA CC1(C#N)CCN([C@@H]2CCC(=O)N(Cc3ccccc3)C2)CC1 670437465 ZLHYJRNKWHOVSS-QGZVFWFLSA-N 311.429 2.803 30 50 DFEA O=C1CS/C(=N/N=C/c2ccccc2)N1c1ccc(O)cc1 2689042 NUQYOLPTJCLNEQ-NSDISPIVSA-N 311.366 2.862 30 50 DFEA COc1ccccc1[C@@H](NC(=O)[C@H]1CO1)c1ccccc1Cl 1875372597 JDADTXQQMLMZRT-CVEARBPZSA-N 317.772 2.953 30 50 DFEA O=C1c2ccccc2NC2(CCN(Cc3ccccc3)CC2)N1O 5492414 UBIDVLNSXHFGOM-UHFFFAOYSA-N 323.396 2.936 30 50 DFEA COc1ccc([C@@H]2C(C#N)(C#N)C23C(=O)CC(C)(C)CC3=O)cc1 5727670 YVXIYWJTZRPJRJ-MRXNPFEDSA-N 322.364 2.771 30 50 DFEA N#Cc1c[nH]c2c(F)c(F)c(F)cc2c1=N[C@H]1C[C@H]2CC[C@H]1O2 328587635 DOUHOIOZYUGIJL-JFUSQASVSA-N 319.286 2.677 30 50 DFEA CCC1(CC)CNC(=O)[C@@H]1Nc1nc(C)c(C#N)cc1Cl 896673107 GKOVKDXSXOGPKJ-LBPRGKRZSA-N 306.797 2.632 30 50 DFEA C=CCn1cc(CN(C/C=C/c2ccccc2)CCO)c(C)n1 55307980 QDQAQJFGVQCAHT-JXMROGBWSA-N 311.429 2.885 30 50 DFEA CS[C@H](C)C(=O)N[C@H](C#N)c1cccc(Br)c1 162193180 PTURTMADFACKTD-LDYMZIIASA-N 313.220 2.881 30 50 DFEA CN(C)[C@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 823662643 SXMQHAPNAONOTM-IBGZPJMESA-N 314.473 2.725 30 50 DFEA CCC#CCN1CCCN(C(=O)c2ccc(Cl)s2)CC1 1772710462 VVIPLYKTSMZCGI-UHFFFAOYSA-N 310.850 2.963 30 50 DFEA CCCCS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1857781486 XVWDUXIVMBGAQF-UHFFFAOYSA-N 324.251 2.560 30 50 DFEA CCCOc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003257 AWGADUGVRLNLAA-UHFFFAOYSA-N 307.155 2.683 30 50 DFEA Cn1cc(CCC(=O)Nc2ccc(Cl)cc2CC#N)cn1 328597163 FBYDLVDCCFUTHL-UHFFFAOYSA-N 302.765 2.711 30 50 DFEA N#Cc1cccnc1NS(=O)(=O)c1cc(F)ccc1Cl 170600123 FDWAKQFJPOESOP-UHFFFAOYSA-N 311.725 2.547 30 50 DFEA C#CCOc1cc(C(=O)Nc2onc(C)c2CC)ccc1OC 1506402402 OKQOPMHZFIQWSG-UHFFFAOYSA-N 314.341 2.818 30 50 DFEA C=CC[C@@H]1C=CC[C@@H](CC=C)N1S(=O)(=O)c1cn(C)c(C)n1 1506398916 HNLIGQYPHPGRRT-HUUCEWRRSA-N 321.446 2.569 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 13285541 VIPNWUSGJYFSSG-MRXNPFEDSA-N 315.344 2.967 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccc(C)s3)C2)n1 328610303 HGVCYFRYLUXYDD-GFCCVEGCSA-N 318.402 2.948 30 50 DFEA C[C@@H](NC(=O)NCc1cc(F)c(C#N)c(F)c1)C(F)(F)F 877870617 CXQAQFVFNIDBBC-ZCFIWIBFSA-N 307.222 2.586 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2OCC[C@@H]2c2ccccc2)N=N1 2325891649 TWYQALAXQQWALJ-HZPDHXFCSA-N 311.385 2.641 30 50 DFEA Clc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 100574634 WFMJKZFCVKPSPT-CPNJWEJPSA-N 300.793 2.891 30 50 DFEA C=CCN(Cc1cc(C)n[nH]1)Cc1nc(-c2ccccc2)no1 55042572 SGKYICZRHGPWHG-UHFFFAOYSA-N 309.373 2.956 30 50 DFEA CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1ccc(C)[nH]c1=O 55308687 SDSGHWUDDJIWTD-MRXNPFEDSA-N 322.408 2.976 30 50 DFEA CN1CC[C@@H](C/N=C(/O)[C@@H]2CCCCO2)[C@@H]1c1cccnc1 328615879 BDBMXIPUXZUJKU-JYJNAYRXSA-N 303.406 2.600 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H](C)n1cccc1 328611071 KGGXUWGWECQBGH-YCPHGPKFSA-N 316.405 2.886 30 50 DFEA Cc1ncn(-c2ccc(NC(=O)c3cc(C#N)c[nH]3)cc2)c1C 360937603 LZWOEHZZOZTOPQ-UHFFFAOYSA-N 305.341 2.941 30 50 DFEA CN(C)c1ccc(/C=N\NC(=S)NC2CCCCC2)cc1 33627838 LGFYWRIZRSPAIJ-ATVHPVEESA-N 304.463 2.883 30 50 DFEA COc1ccc(S(=O)(=O)N/N=C\c2cc(C)ccc2C)cc1 17054624 IMXKDLHLHHWMJH-BOPFTXTBSA-N 318.398 2.624 30 50 DFEA COc1ccc(-c2nnc(S)n2/N=C/c2ccco2)cc1 1245607 RHKSYYKHPATWJK-OQLLNIDSSA-N 300.343 2.718 30 50 DFEA COc1ccc(/C=N/n2c(C)nnc2C)cc1Br 5091600 NEMMFQWWMAMALK-VGOFMYFVSA-N 309.167 2.548 30 50 DFEA C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1ccc(C)cc1 12570834 KEJLQOGMDMQCGN-IUDBQGPFSA-N 304.371 2.587 30 50 DFEA Cc1cccnc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1C 328608695 AZBJTWOAMKOIJH-BBRMVZONSA-N 314.389 2.666 30 50 DFEA C[C@@H]1CCCC[C@@H]1OC/C(O)=N/[C@@H]1CN(c2ccccc2)C1=O 329480035 VILRTQCIYREMSC-BMFZPTHFSA-N 316.401 2.954 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3nccn3C(C)C)C2)n1 328624140 JSNOUGIRWYYLGD-CQSZACIVSA-N 316.409 2.715 30 50 DFEA COC[C@H]1CCC[C@H]1n1ccnc1-c1ccc(C#CCO)s1 72162686 SWHBCSLUEKGVSM-UKRRQHHQSA-N 316.426 2.943 30 50 DFEA N#Cc1c(COc2cccc(-n3cncn3)c2)cn2ccccc12 177606471 BZEKHAWCOUDRMS-UHFFFAOYSA-N 315.336 2.971 30 50 DFEA N#Cc1c[nH]c2c(F)ccc(F)c2c1=NC[C@H]1CCC[C@@H](O)C1 610279140 JYRUTAJETZCBKB-CMPLNLGQSA-N 317.339 2.770 30 50 DFEA COc1ccc(NC(=O)CN2CCCC(C)(C)[C@@H]2C#N)cc1 277785114 OFNLGGQKAJUBDH-HNNXBMFYSA-N 301.390 2.648 30 50 DFEA C=CCCC(C)(C)OC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1 170598125 BBDZZTZBUFGKOZ-AWEZNQCLSA-N 316.401 2.718 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@@H](c3nc(C4CC4)no3)C1)CCC2 333391373 CYEZJJPNQXBUST-CYBMUJFWSA-N 321.384 2.696 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 9088123 WAOCMATXAGVRFJ-LBPRGKRZSA-N 314.341 2.842 30 50 DFEA N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc[nH]2)nc1N 71767608 MISQGNSZEBFICV-UHFFFAOYSA-N 304.309 2.926 30 50 DFEA Cn1cncc1[C@@H]1C[C@@H](/N=C(/O)Nc2ccsc2)CCO1 328617001 CGOIYAXBTDINBY-GWCFXTLKSA-N 306.391 2.728 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@@H]1COc2ccccc21 328628512 NTIXGDATNPVJHF-XJKCOSOUSA-N 313.357 2.588 30 50 DFEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)COC1CCCCC1 328623405 JBVMRHMPNWANML-ZFWWWQNUSA-N 307.394 2.556 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@H](C)C(=O)Nc2ccccc21 373942440 GCKPNQJAMLLIIG-JTQLQIEISA-N 309.325 2.695 30 50 DFEA N#Cc1c(N)nc(-c2ccc(Br)cc2)c(C#N)c1C#N 20404992 FYHGYGHPDQIAFV-UHFFFAOYSA-N 324.141 2.708 30 50 DFEA C=CCn1cc(C(=O)N2c3ccc(Cl)cc3C[C@H]2C)nn1 1336311715 IGEURGIRGZFARQ-SNVBAGLBSA-N 302.765 2.709 30 50 DFEA C#C[C@@H]1COCCN1C(=O)c1cccc(SC(F)(F)F)c1 585110726 JTZYBAPGRHYSIU-LLVKDONJSA-N 315.316 2.773 30 50 DFEA CCOC(=O)[C@H]1CCCN(CCCOc2ccccc2C#N)C1 16489865 KAJHVTMHFKBSBM-INIZCTEOSA-N 316.401 2.602 30 50 DFEA C[C@@H]1[C@H](c2ccccc2)c2ccccc2CCN1C(=O)[C@H]1CO1 1875373293 XRPSCCMTULFPSL-NIKGAXFTSA-N 307.393 2.991 30 50 DFEA CSc1ncc(Cl)c(C(=O)Oc2ccc(C#N)cc2)n1 4867344 ZGKGGVHYSWZHTO-UHFFFAOYSA-N 305.746 2.943 30 50 DFEA CN(C)C(=N[C@@H]1C[C@H]1c1ccc(Br)cc1)N(C)C 170621548 WUDKVJWTGIJSMA-QWHCGFSZSA-N 310.239 2.784 30 50 DFEA CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC)cc1 275891 GTQARUPBMYYDRH-XDHOZWIPSA-N 307.353 2.850 30 50 DFEA CC#CC(=O)N[C@H]1[C@H](CNC(=O)OC(C)(C)C)CCC12CCC2 1875370698 ZOQZRZWPPFFOMA-ZFWWWQNUSA-N 320.433 2.600 30 50 DFEA CS(=O)(=O)Oc1ccc(C(=O)/C=C/c2cccs2)cc1 4114058 UWHVVAYQVZZRCU-CMDGGOBGSA-N 308.380 2.983 30 50 DFEA C#C[C@@H](NC(=O)c1ccc(SC(C)C)cc1)[C@H]1CCOC1 170600959 AFRLOZVBDPVXNR-GOEBONIOSA-N 303.427 2.955 30 50 DFEA CCOC(=O)C1=C(C)N/C(=C\c2c(O)ccc3ccccc23)C1=O 5690518 FJTDKOSGYQLSRP-GDNBJRDFSA-N 323.348 2.896 30 50 DFEA CCOc1c(I)cc(/C=N/O)cc1OC 16688103 ZOFIOUCNSFEQLS-WUXMJOGZSA-N 321.114 2.507 30 50 DFEA O=C1C=CC(=NOC(=O)c2ccc(Br)cc2)C=C1 101848 VVLFXPAFAAQKAP-UHFFFAOYSA-N 306.115 2.657 30 50 DFEA Cc1cc(N2CCN(CCc3ccccc3)CC2)nc(C)c1C#N 2356149903 DTRUVLWGVRSCKV-UHFFFAOYSA-N 320.440 2.935 30 50 DFEA C/C(=N\NS(=O)(=O)c1c(C)cc(C)cc1C)c1ccncc1 15934439 HWDFSDKXGHRLJZ-NBVRZTHBSA-N 317.414 2.709 30 50 DFEA Cc1ccc(CN2CCN(/N=C/c3ccc(O)cc3)CC2)cc1 25326468 MIWQHVREJZUFBT-XSFVSMFZSA-N 309.413 2.852 30 50 DFEA CCO[C@@H]1C[C@@H](/N=C(/O)N2CCC=C(C)C2)C12CCOCC2 328588848 XIYADIDZFJCZSF-HUUCEWRRSA-N 308.422 2.527 30 50 DFEA CC(C)(O)C#Cc1ccc(CN2CC(c3ccccn3)C2)s1 820608291 IXUFWHHPQWPMCW-UHFFFAOYSA-N 312.438 2.865 30 50 DFEA C=CCN1CC(=O)N([C@H]2CCC[C@H]2c2ccc(F)cc2)C1=O 170614020 SVPBZHGMFKZBFT-GJZGRUSLSA-N 302.349 2.912 30 50 DFEA Cc1ccccc1N/C(=N\OCc1ccccc1)c1nonc1N 13142617 ZTMWNGJTVSIBAZ-UHFFFAOYSA-N 323.356 2.951 30 50 DFEA CN(c1ccccc1)S(=O)(=O)Cc1ccc(F)cc1C#N 328593844 RFJTZKSOTOEAGG-UHFFFAOYSA-N 304.346 2.664 30 50 DFEA C#CCCC1(CCNC(=O)CC[C@@H]2C[C@@H](C)N(C)[C@@H]2C)N=N1 1875381433 UZCAQCZPCWJMOT-RBSFLKMASA-N 304.438 2.577 30 50 DFEA O/C(CCc1ccco1)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328656044 ZAHZFNVLUINXMQ-STQMWFEESA-N 318.352 2.576 30 50 DFEA Cn1nncc1/C(O)=N/[C@@H]1CC=C(c2ccc(F)cc2)CC1 328633563 BAAHKKOTUARBMZ-CQSZACIVSA-N 300.337 2.895 30 50 DFEA CC(C)c1ncsc1/C(O)=N/C[C@H](C)N1CCCCC1=O 331326978 NAJWDWWZRBAVTQ-NSHDSACASA-N 309.435 2.972 30 50 DFEA Clc1ccccc1CN1CCN(N=Cc2ccccn2)CC1 239175785 QQFRYNCSSQTHOT-UHFFFAOYSA-N 314.820 2.887 30 50 DFEA N#Cc1cccnc1N1CCCC[C@@H]1CNC(=O)c1ccccc1 301469710 IFJOVTPDGXFCIU-QGZVFWFLSA-N 320.396 2.742 30 50 DFEA C=C[C@@](C)(O)c1cn(Cc2cccc(C)c2Br)nn1 900607141 HGEMVHYKRFQOBJ-CQSZACIVSA-N 322.206 2.791 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@H](O)C[C@@H]2c2ccc(F)cc2)c1 348255596 GTZQXCRHGHZNGF-IAGOWNOFSA-N 310.328 2.645 30 50 DFEA C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)NCc1cncc(C#N)c1 1363594284 QKDKTMOVOLLMBU-CYBMUJFWSA-N 321.380 2.526 30 50 DFEA C#C[C@H](Cc1ccccc1)OC(=O)c1cccc(-n2ccnc2)n1 195574038 XFYBKGXANMINDW-MRXNPFEDSA-N 317.348 2.669 30 50 DFEA Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1 1261480 MVSQTHLGAZOAJC-CXUHLZMHSA-N 312.354 2.901 30 50 DFEA CCOc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 5959208 KBDDHPZWIMESFB-HMMYKYKNSA-N 310.401 2.636 30 50 DFEA C=CCn1nc(C)c(C(=O)Nc2cc(C)c(C)nc2O)c1C 2100541262 YFIAJRAIKNUTMN-UHFFFAOYSA-N 300.362 2.656 30 50 DFEA COC(=O)[C@H](N[C@H]1CC[C@@H](SC)C1)c1cccc(C#N)c1 221837834 RJBDEJWICRXRQA-RRFJBIMHSA-N 304.415 2.646 30 50 DFEA C/N=C(/O)CS[C@@H]1CCCN(c2ccccc2OC)C1=O 328587920 KBHPNCIPRNXMPS-CYBMUJFWSA-N 308.403 2.510 30 50 DFEA CC(=O)N(C[C@@H]1CCCN1Cc1ccc(C#N)cc1F)C1CC1 275735555 PHQSZMIUPUBACS-KRWDZBQOSA-N 315.392 2.673 30 50 DFEA C=CCS(=O)(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1 12463486 BVRVAASUNRCOFM-INIZCTEOSA-N 323.458 2.856 30 50 DFEA C[C@H]1CN(c2c(Cl)cccc2C#N)C[C@@]2(CCCOC2)O1 328588301 BMUUCOMOCYIUFB-BLLLJJGKSA-N 306.793 2.986 30 50 DFEA CC(=O)N(C[C@H]1CCCN1/C(O)=N/CCC1=CCCC1)C1CC1 328655039 XZPIGENOTPWNTM-QGZVFWFLSA-N 319.449 2.876 30 50 DFEA Cc1cc(/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)c(C)o1 328648084 UKOZYVFBDKASST-UHFFFAOYSA-N 320.389 2.529 30 50 DFEA N#Cc1cccc(C#N)c1N1CC[C@@](CO)(c2ccccc2)C1 365704200 OJHQGQXAGBSOBM-LJQANCHMSA-N 303.365 2.570 30 50 DFEA N#C[C@@H]1CCCN(C(=O)NCCCn2ccc3ccccc32)C1 426526052 JSZAOVMBXVOPRS-HNNXBMFYSA-N 310.401 2.977 30 50 DFEA COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C#N)cnn12 20605728 WUWFKAXEPCREAD-UHFFFAOYSA-N 312.716 2.708 30 50 DFEA N#Cc1ccc(N2CCN(Cc3cccc4[nH]ccc34)CC2)nc1 179988835 WQTHKRKFGFNNGL-UHFFFAOYSA-N 317.396 2.757 30 50 DFEA CC1(C)CN(C(=O)c2ccc(C#N)[nH]2)[C@H]1c1nccn1C1CC1 952890778 KYWAMYXYIAYBBE-AWEZNQCLSA-N 309.373 2.641 30 50 DFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 100492615 JREFAXSHEICACK-MRXNPFEDSA-N 312.369 2.613 30 50 DFEA C=C(Br)CN(C)Cc1ccc([S@@](C)=O)cc1 178417292 SEKLSGABUUBIGL-MRXNPFEDSA-N 302.237 2.764 30 50 DFEA C=C(C)Cn1nc(C)c(CCC(=O)N[C@@H](CO)[C@H](C)CC)c1C 230215367 NEKYPZJJGLRCLX-DYVFJYSZSA-N 321.465 2.532 30 50 DFEA CCn1cc([C@@H]2CN(c3c(F)cc(C#N)cc3F)CCO2)cn1 276792028 PPTRIPNPHAFVNJ-HNNXBMFYSA-N 318.327 2.631 30 50 DFEA N#Cc1c(F)cccc1NCCc1nnc(S)n1C1CC1 170624541 KHYQQZYKRLQIPK-UHFFFAOYSA-N 303.366 2.567 30 50 DFEA Cc1nn(C)c(NC(=O)c2ccc(C#N)nc2)c1-c1ccccc1 1506428151 XIRZJWFFPPFTAA-UHFFFAOYSA-N 317.352 2.915 30 50 DFEA CCCC[C@@H]1S/C(=N/N=C/c2ccccc2OC)NC1=O 5591146 HSUUYCQJAWCNDR-RKPNYOAGSA-N 305.403 2.807 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC(C3CC3)(C3CC3)C2)N=N1 952882528 UZOUONYZASHULZ-UHFFFAOYSA-N 315.417 2.760 30 50 DFEA Cc1cn2ccnc(C(=O)O[C@H](C)c3ccc(C#N)s3)c2n1 1875324374 VSXJWVAHZRQGIQ-SNVBAGLBSA-N 312.354 2.889 30 50 DFEA C=CCOc1ccc(Br)cc1CNC(C)(C)CO 2861389 AHDQOWDZFHOSJK-UHFFFAOYSA-N 314.223 2.874 30 50 DFEA O=C1[C@H]2[C@H](C(=O)N1/N=C/C=C/c1ccccc1)[C@H]1C=C[C@H]2C12CC2 105209352 XIHCHANVPWTXJU-KIQOPJRVSA-N 318.376 2.883 30 50 DFEA C[C@@H](Oc1ccc(Br)cc1)/C(O)=N/c1ncn[nH]1 18221751 QOCSERUSKLYUIN-SSDOTTSWSA-N 311.139 2.623 30 50 DFEA CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc(C#N)cc1)C2 67654621 WCMQYCITQJKONS-UHFFFAOYSA-N 306.369 2.802 30 50 DFEA N#Cc1c(Br)cccc1I 66325511 LXIBANSYVFWOAR-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA in-vitro Cc1c(-c2ccc(/C=N/NC(N)=S)o2)ccc([N+](=O)[O-])c1C 439827 BAHBPXRFQMIFRX-FRKPEAEDSA-N 318.358 2.639 30 50 DFEA CN(C)/N=C(\C[C@@H]1OC(=O)c2ccccc21)c1ccccc1O 5668084 PPIOEHZKFGJKCV-BYFYWULKSA-N 310.353 2.960 30 50 DFEA C=CCn1c(SCC(=O)NC2CC2)nnc1-c1ccccc1 3563045 JRAMABFXTHBKLM-UHFFFAOYSA-N 314.414 2.502 30 50 DFEA CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc2c(c1)OCO2 100329296 MELIVFHSVDOGAB-KNTRCKAVSA-N 322.324 2.606 30 50 DFEA Cc1coc(C)c1/C(O)=N/C(C)(C)c1noc(CN(C)C)n1 330479752 MQVUAAJDUBAJJF-UHFFFAOYSA-N 306.366 2.581 30 50 DFEA C[C@@]1(CN2CCO[C@H](c3cccc(C#N)c3)C2)CCCCO1 1414123186 ZTOCXYZDTXBVFX-ROUUACIJSA-N 300.402 2.891 30 50 DFEA CC(C)(C)OC(=O)Nc1ccncc1B1OC(C)(C)C(C)(C)O1 169904352 QQDZJOOZMLHQMQ-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA C#CCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1 3005538 XVNBTWOTGXIYBS-RAXLEYEMSA-N 303.408 2.920 30 50 DFEA CC(C)(C)C[C@@H]1CCCN1S(=O)(=O)c1cccnc1C#N 408377526 XNTKZMZHBPGRTB-LBPRGKRZSA-N 307.419 2.543 30 50 DFEA Cc1nnc(C/N=C(/O)C[C@H]2CCCCN=C2O)n1C1CC1 328873368 QZODOWZRJUSHKD-LLVKDONJSA-N 305.382 2.525 30 50 DFEA N#Cc1ccc(S(=O)(=O)Nc2c(F)cccc2Cl)cn1 130421477 GYBUEYOBIXBIQP-UHFFFAOYSA-N 311.725 2.547 30 50 DFEA COc1ccccc1[C@H](O)CNC1CC(C#N)(c2ccccc2)C1 126115730 KHNGWGJGOADTGK-KGXSXCIVSA-N 322.408 2.942 30 50 DFEA C=CC[C@H](CC)NC(=O)Nc1ccccc1CN1CCNC1=O 282039880 ULKYDMCIBTVTJD-AWEZNQCLSA-N 316.405 2.688 30 50 DFEA COc1ccccc1NC(=O)[C@H](C#N)C(=O)CC1CCCC1 129917285 PSYZWMXSYIEQNL-CYBMUJFWSA-N 300.358 2.923 30 50 DFEA CC(=O)OCc1cccc(Cl)c1B1OC(C)(C)C(C)(C)O1 224683323 KEYPTOOCEBHZGG-UHFFFAOYSA-N 310.586 2.702 30 50 DFEA Cc1ccc(-c2cnc3c(C#N)cnn3c2)c(-n2cccn2)c1 426370864 XPUUUAMAFWDILN-UHFFFAOYSA-N 300.325 2.762 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)CCc2cccs2)C1 91997379 BYTNEBVEIJKWDR-MRXNPFEDSA-N 307.415 2.950 30 50 DFEA Cc1cc(C)nc(/N=C(\N)N2CCC(Cc3ccccc3)CC2)n1 4112637 WFROMEGOURCVLP-UHFFFAOYSA-N 323.444 2.994 30 50 DFEA C=CCCC(=O)N1CCC(=O)N(Cc2ccccc2Cl)CC1 15007680 QYKGNYQBIVTPFF-UHFFFAOYSA-N 320.820 2.867 30 50 DFEA N#C[C@H]1CC[C@@H](NC(=O)N[C@@H](Cc2ccccc2)c2ncco2)C1 594253297 NUQMRNNSQAENEZ-XHSDSOJGSA-N 324.384 2.950 30 50 DFEA C#CCCC1(CCNC(=O)c2cc(O)nc(C(C)C)c2)N=N1 2325891149 UFPLDWSMNWIJFB-UHFFFAOYSA-N 300.362 2.606 30 50 DFEA COc1ccc(/C=N/S(=O)(=O)c2cccs2)cc1OC 55578 MJBJSEZVAHZQEM-NTEUORMPSA-N 311.384 2.573 30 50 DFEA O=C(O/N=C/c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 2065134 RVVGKGXWCDXTCF-OQLLNIDSSA-N 315.241 2.694 30 50 DFEA N#Cc1ccc(-c2ccncc2)[nH]c1=N[C@H]1CCO[C@@H](C2CC2)C1 1875266132 LQKRBVXWGCPBFN-FUHWJXTLSA-N 320.396 2.807 30 50 DFEA N#C[C@@H]1C(=O)NC(=S)N(c2ccccc2)[C@H]1c1ccccc1 210147 FNHPPRZNPSYISK-GJZGRUSLSA-N 307.378 2.789 30 50 DFEA O=C(/C=C\c1ccc([N+](=O)[O-])o1)/C=C\c1ccc([N+](=O)[O-])o1 31342581 LUWVSMYASMXSJY-CCAGOZQPSA-N 304.214 2.985 30 50 DFEA N#Cc1cccc(OCCN2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1 337277001 FIKUODKQYIBBNH-OTWHNJEPSA-N 314.429 2.953 30 50 DFEA N#CC1(C#N)[C@@H](c2ccco2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 208159469 BVDKVZYFFOFXQL-UWWPHRKUSA-N 322.324 2.788 30 50 DFEA CN(C)c1ccc([C@H]2CCCN2Cc2ccccc2C#N)nn1 591616973 ZGPWDKNFSJFWBG-QGZVFWFLSA-N 307.401 2.751 30 50 DFEA Cc1nn(-c2ccccc2)c(C)c1CNCc1c[nH]c(C#N)c1 2325859949 QQSPQCRLIRAYRG-UHFFFAOYSA-N 305.385 2.979 30 50 DFEA CCOc1cc(C=O)ccc1OCC(=O)Nc1ccccc1C#N 4843099 BMMQTATVELHVCH-UHFFFAOYSA-N 324.336 2.787 30 50 DFEA COc1cccc(CNC=C2C(=O)CC(C)(C)CC2=O)c1OC 100440169 RLSLYBNQTQBXLL-UHFFFAOYSA-N 317.385 2.636 30 50 DFEA C=C(C)C(C)(C)C(=O)NC[C@@H]1CCCN(C2CCN(C)CC2)C1 67895790 FIIPDOGKTKJKSD-INIZCTEOSA-N 321.509 2.511 30 50 DFEA COC(=O)[C@@H](C)c1cccc(N=C(O)CCc2cnn(C)c2)c1 328596994 CGLBVIRSKCDEDT-LBPRGKRZSA-N 315.373 2.917 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)[C@@H]2CC23CCOCC3)cn1 328631818 RJKISNGQVUIONX-SOUVJXGZSA-N 319.405 2.506 30 50 DFEA C[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)o1 365183489 IFKSQHDJDMOHEJ-LMLFDSFASA-N 321.340 2.612 30 50 DFEA CN1CCC(n2ccnc2-c2ccc(C#CC(C)(C)O)cc2)CC1 71749631 ZWDCBXNHARPXTB-UHFFFAOYSA-N 323.440 2.939 30 50 DFEA N#Cc1ccc(F)c(CNC(=O)N2CCC[C@@H]2[C@H]2CCCO2)c1 241815998 SETNTXXSFOMXHX-HZPDHXFCSA-N 317.364 2.550 30 50 DFEA CN1CCCC[C@H]1CCN1CCN(c2ccccc2C#N)CC1 268511574 CIMQEORLMCMLIM-SFHVURJKSA-N 312.461 2.555 30 50 DFEA C=CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 12343937 ROLWYSKTPFSMHQ-UHFFFAOYSA-N 315.442 2.947 30 50 DFEA N#Cc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 6703992 FLAOZNNAOZYHMK-ZDUSSCGKSA-N 323.327 2.689 30 50 DFEA C=CCn1cc(CN[C@H](CO)Cc2ccc(Cl)cc2)c(C)n1 55042498 FHRXIRIPVXJGJJ-KRWDZBQOSA-N 319.836 2.724 30 50 DFEA C=CCN1CC[C@H](CNCc2c[nH]nc2-c2ccc(F)cc2)C1 55054418 MSMWQBUCFRVMJF-CQSZACIVSA-N 314.408 2.813 30 50 DFEA CC(C)(C)CN(CCC#N)S(=O)(=O)c1ccccc1C#N 157296082 XJZPZBZHDONWOK-UHFFFAOYSA-N 305.403 2.509 30 50 DFEA C=C1[C@H]2CC[C@H]3[C@]4(C)CC[C@@H](O)[C@](C)(CO)[C@H]4CC[C@]3(C2)[C@H]1O 261492852 JSICAMHPRQJNMG-AQFIUWLKSA-N 320.473 2.889 30 50 DFEA biogenic CC1(C)CCCN(S(=O)(=O)Cc2cccc(F)c2)[C@H]1C#N 408401753 HVLVYMKNZWQIAE-AWEZNQCLSA-N 310.394 2.670 30 50 DFEA N#Cc1cc(N[C@@H]2CCO[C@@]3(CCSC3)C2)ccc1[N+](=O)[O-] 167202130 RUZBEPCUXZIUNG-HIFRSBDPSA-N 319.386 2.933 30 50 DFEA Cc1ccc2[nH]c3nc(N/N=C/c4ccccn4)nnc3c2c1 4322248 VZLHUHVGZJVEFX-GIJQJNRQSA-N 303.329 2.656 30 50 DFEA COc1cccc([C@H]2C[C@@H](O)CN2Cc2ccccc2C#N)c1 225728402 QDIDLWMTRPKQMY-IEBWSBKVSA-N 308.381 2.875 30 50 DFEA C#C[C@@](C)(CC)NC(=O)c1ccc2c(c1)CCCN2C(=O)C=C 1875372009 TZVZXAOEYYCEOW-IBGZPJMESA-N 310.397 2.684 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H]2OCCc3ccccc32)N=N1 888096150 MCXZYFCHOBLTDS-MRXNPFEDSA-N 311.385 2.772 30 50 DFEA C=CCc1ccc(OC[C@@H](O)CN2CCCCC2)c(OC)c1 507911 KDRLPZPFWRSDOX-INIZCTEOSA-N 305.418 2.649 30 50 DFEA biogenic NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1 3885576 GGVYMHLPNKLJAH-UHFFFAOYSA-N 324.771 2.933 30 50 DFEA C[C@H](NS(=O)(=O)c1ccccc1C#N)[C@H]1C[C@H]2CC[C@H]1C2 225364555 LEURYXHHTBLNQU-PWNZVWSESA-N 304.415 2.661 30 50 DFEA C=CCN(Cc1cccc(OCC)c1)C(=O)c1ccc(=O)[nH]c1 55359742 NFLANSCYKVEBCU-UHFFFAOYSA-N 312.369 2.602 30 50 DFEA C[C@@H]1CCC[C@@]1(C#N)NC(=O)c1ncccc1Br 252480220 BYKRIFYEEDFWKK-RNCFNFMXSA-N 308.179 2.656 30 50 DFEA CC(C)c1n[nH]cc1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 365767188 BREUTXYLACZCFT-MRXNPFEDSA-N 324.384 2.618 30 50 DFEA C=CC[C@@]1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2 45071623 XQWDTDCOYPGTSQ-MRXNPFEDSA-N 320.410 2.868 30 50 DFEA CC(C)(C)OC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 200631743 YTYUVXKDPSQPIQ-UHFFFAOYSA-N 318.222 2.870 30 50 DFEA COc1ccccc1OCCNc1ccc([N+](=O)[O-])cc1C#N 5688333 XZLIBGCNMABVCX-UHFFFAOYSA-N 313.313 2.966 30 50 DFEA C#CCCC1(CCC(=O)N2CCN(C)c3cc(F)ccc32)N=N1 952881693 PMXGOXAPCCSPDY-UHFFFAOYSA-N 314.364 2.964 30 50 DFEA CN(Cc1cc(C#CCO)cs1)C1CC(C)(C)NC(C)(C)C1 65380897 UZMUPGBLIZWHSO-UHFFFAOYSA-N 320.502 2.833 30 50 DFEA N#Cc1cc(F)c(C(=O)N2CCOC[C@H]2c2ccco2)c(F)c1 378074533 JCAJBLLKQZTXGN-ZDUSSCGKSA-N 318.279 2.643 30 50 DFEA C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@H]3CO1 147565515 VTLYEMHGPMGUOT-HMXDEKLRSA-N 306.409 2.936 30 50 DFEA biogenic CC#Cc1cncc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)c1 299738103 WJLXCBKSOARBQS-UHFFFAOYSA-N 320.201 2.814 30 50 DFEA C=CC[C@H]1N(C(=O)C[C@@H]2C=CS(=O)(=O)C2)CCCC1(C)C 767228537 PGZZOVQPAKQMET-UONOGXRCSA-N 311.447 2.528 30 50 DFEA Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C 4183739 ZUZLKSNDVSUMBQ-LICLKQGHSA-N 312.398 2.786 30 50 DFEA Cc1nc(C)n(C[C@H]2CCCN(c3ccc(C#N)cc3C)C2)n1 846749490 BRAGACUEVATTEA-KRWDZBQOSA-N 309.417 2.992 30 50 DFEA CC#CC(=O)N[C@@H]1[C@@H](CNC(=O)OC(C)(C)C)CCC12CCC2 1875370697 ZOQZRZWPPFFOMA-UKRRQHHQSA-N 320.433 2.600 30 50 DFEA Cc1ccnc(N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)n1 1776000182 KYLUKHVNLQTESV-UHFFFAOYSA-N 301.199 2.553 30 50 DFEA CC(C)[C@H]1OCC[C@@H]1CN[C@@H](C(=N)O)c1ccc(C#N)cc1 328638825 WNPSPLWHJVPAGU-BZUAXINKSA-N 301.390 2.785 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(Cl)cn3)C2)n1 328626511 LUHVOQUPDZFACF-AWEZNQCLSA-N 319.796 2.986 30 50 DFEA CCn1cc(CN2CCC(C3CCN(C)CC3)CC2)cc1C#N 72138786 VAZXGKFOQJZVEB-UHFFFAOYSA-N 314.477 2.933 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(C(=O)Cc2ccc(F)cc2F)C1 91636870 XBILHRIFTGEZDK-KRWDZBQOSA-N 323.339 2.777 30 50 DFEA CN1C[C@](C)(O)[C@](O)(C#Cc2ccccc2)C[C@H]1c1ccccc1 248162502 YILNCKODXJTICZ-ACRUOGEOSA-N 321.420 2.597 30 50 DFEA CCCN1CCN(C(=O)c2ccc(C#N)cn2)c2cc(F)ccc21 189971900 RWSFRRMGJRPKIT-UHFFFAOYSA-N 324.359 2.969 30 50 DFEA N#CCC(=O)N1CCc2c(Br)ccc(Cl)c2C1 390832989 AFNCUHQSTQPQRG-UHFFFAOYSA-N 313.582 2.901 30 50 DFEA Cc1ccnc(CNC(=O)C2(c3cccc(C#N)c3)CC2)c1F 1775992344 LLYDVMJNJCHIBH-UHFFFAOYSA-N 309.344 2.749 30 50 DFEA C#C[C@@](C)(CC)NS(=O)(=O)c1cc(C(C)C)ccc1OC 4722311 ACESRHZISQMHAI-INIZCTEOSA-N 309.431 2.899 30 50 DFEA CC[C@H]1COCCN1C(=O)CC1=C(c2ccccc2)CCC1=O 77455420 ZTQLVROFSAQLMP-HNNXBMFYSA-N 313.397 2.831 30 50 DFEA Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)C[C@@H]2C=CCC2)cn1 328622524 BGXZNVOFHLCZPG-KBMXLJTQSA-N 320.412 2.645 30 50 DFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccs1 61402 JZSSNGMOABOMSP-CYBMUJFWSA-N 319.382 2.602 30 50 DFEA CCn1cc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)c(C)n1 2735358 COKVGPPSGHGQEV-UHFFFAOYSA-N 320.278 2.812 30 50 DFEA N=C(O)[C@@H]1CCCN(C(O)=Nc2cnc3c(c2)CCCC3)C1 328949424 HFDRXFWDWGTBGV-GFCCVEGCSA-N 302.378 2.753 30 50 DFEA O=C(N1CCCC1)N1CCC[C@@H](/N=C(/O)[C@H]2C[C@@H]2C2CC2)C1 329166966 IIIHXJRMBWGWCR-KFWWJZLASA-N 305.422 2.669 30 50 DFEA CN1CC[C@@H](C/N=C(/O)[C@H]2CCCCO2)[C@@H]1c1cccnc1 328615881 BDBMXIPUXZUJKU-XHSDSOJGSA-N 303.406 2.600 30 50 DFEA Cc1cscc1N=C(O)N(C)C[C@@H]1CCc2nccn2C1 328629548 OYOCNAYLHDVQMU-LBPRGKRZSA-N 304.419 2.993 30 50 DFEA CCc1nc(C2(NC(=O)C#Cc3ccccc3)CCCC2)no1 175796807 KLVDMHUFMGSUNI-UHFFFAOYSA-N 309.369 2.569 30 50 DFEA C#Cc1ccc(CN2CCC[C@@H](CCC(=O)NC3CC3)C2)cc1 12575540 UAEGKVBVESDSCK-KRWDZBQOSA-N 310.441 2.939 30 50 DFEA CCOC(=O)[C@@H]1CCCN(CCCOc2ccccc2C#N)C1 16489859 KAJHVTMHFKBSBM-MRXNPFEDSA-N 316.401 2.602 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)c1 225682405 PIWXZENJUUBYNJ-MSOLQXFVSA-N 324.355 2.840 30 50 DFEA N#Cc1cc(F)ccc1N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 222119317 NUPDLQBMOYXYOR-YVEFUNNKSA-N 313.376 2.677 30 50 DFEA C[C@@H]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])C[C@H]1n1ccnc1 274258350 MEFJNSNRIFCPII-MLGOLLRUSA-N 311.345 2.750 30 50 DFEA C#CCCC1(CCC(=O)NCC2CCN(CC3CC3)CC2)N=N1 952881938 OIOPIOVKHAZHJV-UHFFFAOYSA-N 316.449 2.580 30 50 DFEA CC(C)(C)OC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 35287437 MKDYPPSXUMRRJU-HNNXBMFYSA-N 301.390 2.804 30 50 DFEA C#CCC1(C(=O)N2CCCC[C@@H](SCC)C2)CCOCC1 585088751 HWPYQHLYDJIBJD-OAHLLOKOSA-N 309.475 2.941 30 50 DFEA CN(C(=O)c1ccoc1Br)c1cc(C#N)ccn1 225607672 HFCNSYBXGRLLKT-UHFFFAOYSA-N 306.119 2.585 30 50 DFEA C#CCCC1(CCN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)N=N1 2325891623 RAMGSORBKMKOBL-SFHVURJKSA-N 324.384 2.809 30 50 DFEA COc1ccc(-c2nnc(S)n2/N=C/c2ccncc2)cc1 6556060 HBDFELCMSGPKLE-LICLKQGHSA-N 311.370 2.520 30 50 DFEA CCCC(=O)C1=C(NC(C)(C)C)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319649 CHAPDRJHOFNNOF-CQSZACIVSA-N 323.433 2.786 30 50 DFEA COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)c(OC)c1 374792 HNWQTYXJQFBTSF-HNNXBMFYSA-N 300.314 2.660 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4C=C[C@@H]5[C@@H]2[C@H]3[C@@H]54)cc1 257358764 WFXKSDGVNVNIPI-LPFHWZMVSA-N 302.395 2.767 30 50 DFEA CC(C)c1ccc(C#N)c(N2CCN(C(=O)C3CCC3)CC2)n1 670472879 ZSYDYIVXNMEYQV-UHFFFAOYSA-N 312.417 2.525 30 50 DFEA CCOC(=O)N1CCC([C@H](C)N[C@H]2CCC[C@H](C#N)C2)CC1 193313808 CDDZJMCWQUWDHZ-DZKIICNBSA-N 307.438 2.915 30 50 DFEA COc1ccc(CN(C)C(C)C)cc1B1OC(C)(C)C(C)(C)O1 169896718 ZGJOURNPFIVIEU-UHFFFAOYSA-N 319.254 2.835 30 50 DFEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(c2ccc(C#N)c(Cl)c2)C1 591631086 NMSBQIOLUVAQLS-OCCSQVGLSA-N 302.765 2.901 30 50 DFEA N#Cc1ccccc1Oc1ccc(C(=O)NC2CCCC2)nn1 2325746460 SYFZFIZWQRAHQG-UHFFFAOYSA-N 308.341 2.813 30 50 DFEA C=CC[C@H](C(=O)Nc1ncc(-c2ccccn2)s1)N(C)C 2325773553 WNQNPOJUXCANQT-GFCCVEGCSA-N 302.403 2.650 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1 100609869 LZTZVTKECXCJLY-CQSZACIVSA-N 303.383 2.889 30 50 DFEA CCn1cc(-c2cc(-c3ccn(C)c3)nc(N)c2C#N)cc1C#N 67840542 PLPAZELUFOFRTM-UHFFFAOYSA-N 316.368 2.901 30 50 DFEA C#C[C@H](OC(=O)c1cn(Cc2ccccc2)nn1)c1ccccc1 253425095 OTAZZJZPWHCTHB-SFHVURJKSA-N 317.348 2.858 30 50 DFEA N#Cc1ccc(C[C@@H](C#N)C(=O)N2CCCC[C@H]2C(F)F)cc1 330403966 MKJMWLYPWYYJGI-GJZGRUSLSA-N 317.339 2.887 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1CC13CCC3)CC2 91914909 NPWZQDCTKKANDV-OAHLLOKOSA-N 316.445 2.594 30 50 DFEA COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 441960 XXQDFXQVFCAUKO-MHWRWJLKSA-N 324.789 2.661 30 50 DFEA O=S(=O)(/N=C(\S)Nc1ccccc1)c1ccc(F)cc1 13545205 PEOLAEKUTCRUCX-UHFFFAOYSA-N 310.375 2.912 30 50 DFEA Cc1nnc([C@H]2CCCN(C(=O)c3ccc(CC#N)cc3)[C@H]2C)o1 886084836 KXMUABFEIPJOOK-LRDDRELGSA-N 324.384 2.852 30 50 DFEA C=CCN(C)c1nnc([C@@H]2CCCCO2)n1C[C@H](OC)C1CC1 888101014 NUKTZFXRUDHQGC-GJZGRUSLSA-N 320.437 2.567 30 50 DFEA C=CCN(/N=C/c1ccccc1)S(=O)(=O)c1ccccc1 3086372 GRRCGMYRMAUKAR-SAPNQHFASA-N 300.383 2.897 30 50 DFEA CCSc1ncc(/C=N/Nc2ccc([N+](=O)[O-])cc2)n1C 4002360 IAQVBWXRZHNXAM-OQLLNIDSSA-N 305.363 2.886 30 50 DFEA Cc1n[nH]c(=S)n(/N=C/c2ccc(Cl)cc2Cl)c1=O 6685079 ZLALAFHPOSAPAN-LHHJGKSTSA-N 315.185 2.798 30 50 DFEA C#C[C@H](NC(=O)N[C@@H](C)c1ccc(Br)cn1)C(C)C 225595390 KPZBSAJOKIDJGZ-JQWIXIFHSA-N 324.222 2.862 30 50 DFEA CCc1nc2cc(NC(=O)c3cc(C#N)c(N)cc3O)ccc2o1 225808306 TWVKJTXUWMQPIO-UHFFFAOYSA-N 322.324 2.802 30 50 DFEA C=CCc1cc(OC)ccc1OCCN1C[C@@H](C)O[C@H](C)C1 20167918 LFLVRTYNIBGBPU-HUUCEWRRSA-N 305.418 2.912 30 50 DFEA NC(=S)N/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 449566 HGWKGMLZJNGMKJ-GIDUJCDVSA-N 324.749 2.675 30 50 DFEA C=CCN(C)C(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12 864235252 NPNIJGSUUJKSFW-UHFFFAOYSA-N 301.346 2.994 30 50 DFEA C[C@@H](NC[C@@H](CO)Cc1ccoc1)c1ccc(C#N)c(F)c1 883275926 COKQELYBGACEQE-OCCSQVGLSA-N 302.349 2.792 30 50 DFEA OCCC#Cc1ccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1 65382326 CADCOQAKHOZVCM-PMACEKPBSA-N 313.441 2.548 30 50 DFEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@]12O 257356157 GLOZYJRFVSVZDB-QWFUGVESSA-N 304.430 2.994 30 50 DFEA CC(C)Cc1noc(Cn2cc(C#N)c3ccccc3c2=O)n1 585098816 FEFOJDAMTAHKLU-UHFFFAOYSA-N 308.341 2.503 30 50 DFEA C=CCO/N=C(\CCC)C1=C(O)CC(C)(C)[C@@H](C(=O)OC)C1=O 13539417 ORFLOUYIJLPLPL-XWAFYUISSA-N 323.389 2.945 30 50 DFEA in-vitro C#CCCC1(CCC(=O)N2CCC3(CCOCC3)CC2)N=N1 952882680 XGBWCQLLOCDJNV-UHFFFAOYSA-N 303.406 2.761 30 50 DFEA Cc1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c(C)c1 4723530 XODZXSISTWMSSJ-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)c1c(C)nn(C)c1C 55393736 PPKDIOXYVAIWJO-UHFFFAOYSA-N 313.401 2.874 30 50 DFEA COC(=O)c1cccc(C(=O)CB2OC(C)(C)C(C)(C)O2)c1 170004520 RJSODVSSHANLJR-UHFFFAOYSA-N 304.151 2.748 30 50 DFEA C=CC[C@@H]1N(C(=O)c2cccc(C(N)=O)c2)CCCC1(C)C 278441107 PINWZDIVJPVQDM-HNNXBMFYSA-N 300.402 2.992 30 50 DFEA C/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](CC(C)=O)C2=CO1 2332925062 OLEWSYVYSSJEFM-GNVQUDOXSA-N 308.761 2.782 30 50 DFEA CC(C)CN1CCCn2nc(CNc3ncccc3C#N)cc2C1 82147290 HMFXYYOIXXFZEX-UHFFFAOYSA-N 324.432 2.624 30 50 DFEA C=CCO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OC)[C@H]1OC 257356565 JAIKVKVCRZBFJN-PLLDYVMSSA-N 322.401 2.549 30 50 DFEA C=C(C)CN1CCN(C(=O)N[C@H](C)c2ccc(OC)cc2)CC1 1506427590 NXXNWQVYPLWYAU-OAHLLOKOSA-N 317.433 2.660 30 50 DFEA Cc1cc(C#N)c(N[C@H]2COC[C@H]2Cc2ccncc2)nc1C 1704303300 GPRYWJKCJCXTMJ-SJORKVTESA-N 308.385 2.635 30 50 DFEA Cc1ccc(/C(N)=N/OC(=O)CSc2ccccc2)cc1 4689259 VBFTXXHPIFTWFK-UHFFFAOYSA-N 300.383 2.951 30 50 DFEA N#CC1(CN2C[C@@H]3CCCC[C@@]3(C(=O)Nc3ccccn3)C2)CC1 886089074 VBKCMPMSTRTPES-HNAYVOBHSA-N 324.428 2.816 30 50 DFEA C#CCCC1(CCNC(=O)c2c(C)c3cnccn3c2C)N=N1 2325891685 VVOHBQDTNRYOTJ-UHFFFAOYSA-N 309.373 2.647 30 50 DFEA Cc1ccc(S(=O)(=O)OC[C@@H]2COc3ccccc3O2)cc1 3203781 OTGAYUCEDFKLHW-ZDUSSCGKSA-N 320.366 2.540 30 50 DFEA C=CCn1cc(CN(C)Cc2nc(CC(C)C)no2)c(C)n1 55035694 NGTDENRRZPOZQU-UHFFFAOYSA-N 303.410 2.591 30 50 DFEA C[C@](C#N)(NC(=O)CN1CCC[C@H]1c1cccs1)C1CC1 252452941 PMQYIXWQZNNZNK-XJKSGUPXSA-N 303.431 2.693 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3cc(C#N)cs3)C2)n1 328626760 MBBVKDZDLSYVHA-CYBMUJFWSA-N 315.402 2.871 30 50 DFEA C[C@](NCc1cccc(C#N)c1)(C(N)=O)c1cccc(Cl)c1 177404587 ANNBYCWFEPYCNC-QGZVFWFLSA-N 313.788 2.702 30 50 DFEA N#Cc1cc2n(n1)CCCN(Cc1cc(-c3ccccc3)no1)C2 670444600 QKQYZTJRZHMURE-UHFFFAOYSA-N 319.368 2.816 30 50 DFEA N/C(=N/OC(=O)CCC1CCCC1)c1ccc([N+](=O)[O-])cc1 18161887 LLNUVHJGJJANEG-UHFFFAOYSA-N 305.334 2.729 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)c2snnc2C2CC2)N=N1 2325900454 ZMXMEJISWWTWRK-SNVBAGLBSA-N 317.418 2.948 30 50 DFEA CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)cc1[N+](=O)[O-] 100008792 ALNGIPRGCSMJCK-ZROIWOOFSA-N 306.105 2.776 30 50 DFEA C=CCc1cc(-c2nccn2[C@H](C)Cn2cncn2)ccc1O 71759638 REXWURYVFKMTBQ-CYBMUJFWSA-N 309.373 2.837 30 50 DFEA COc1ccccc1N1CC[C@H](CNc2cc(C#N)ccn2)C1 283749498 KTJOZGQXJZCMDQ-OAHLLOKOSA-N 308.385 2.900 30 50 DFEA N#Cc1ccccc1OCC(=O)Nc1ccc(-c2ncc[nH]2)cc1 162808375 NCMRQQRSXUAFBR-UHFFFAOYSA-N 318.336 2.966 30 50 DFEA C=CCN1C(=O)[C@](O)(CC(=O)c2cccs2)c2ccccc21 365859 UZIOPIJDLCUNCU-KRWDZBQOSA-N 313.378 2.741 30 50 DFEA CC1(C)OB(c2ccc(Br)c(F)c2)OC1(C)C 208396499 CVLFCLUICLFWPG-UHFFFAOYSA-N 300.964 2.887 30 50 DFEA in-vitro CC1(C)OB(c2cncc(C(=O)Nc3ccccc3)c2)OC1(C)C 170006903 YUVMKWNMBNPSGH-UHFFFAOYSA-N 324.189 2.633 30 50 DFEA O=C(c1cccc2ccnn12)N(CC#Cc1ccccc1)C1CC1 72159125 YWFFUYPNYQNLMW-UHFFFAOYSA-N 315.376 2.991 30 50 DFEA C=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@](C)(F)C1 295606072 QGVGVEIFPQXBKR-INIZCTEOSA-N 314.401 2.760 30 50 DFEA C=C(C)COc1ccccc1NC(=O)N[C@H]1COC[C@@H]1OCC 299796892 QAPBQLNSAZQGRX-HOCLYGCPSA-N 320.389 2.567 30 50 DFEA N#CC1(C(=O)N2CC[C@@H](c3c(F)cccc3F)C2)CCOCC1 186178181 CALMQHNCDMPOAL-GFCCVEGCSA-N 320.339 2.601 30 50 DFEA COc1cccc(/C=N/n2c(S)nnc2-c2ccccn2)c1 5911339 CNINYWXTRAGYDZ-LICLKQGHSA-N 311.370 2.520 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 370459686 IVVYGDWFBKOXFP-KRWDZBQOSA-N 321.336 2.545 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H](O)c2ccc(C3CC3)cc2)N=N1 2325891390 CTOCIDZRTOUISQ-INIZCTEOSA-N 311.385 2.679 30 50 DFEA N#Cc1ccc(N2CCC(N[C@H]3CCC[C@@H](CO)C3)CC2)cc1 414326431 ANOMJIKBSOPFGA-AEFFLSMTSA-N 313.445 2.668 30 50 DFEA Cc1cc(C)c(NC(=O)CNc2nc(C)cc(C#N)n2)c(C)c1 281060898 YRQXOUMCFHIFNL-UHFFFAOYSA-N 309.373 2.633 30 50 DFEA Cc1ccc(NS(=O)(=O)CCC(C)(C)C#N)c2[nH]ncc12 253425990 XAFIEVHTTMLBLR-UHFFFAOYSA-N 306.391 2.553 30 50 DFEA C=C(C)[C@H](NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(F)c(F)c1 184715166 JFFLYARTNBSGNE-GHJWDPDVSA-N 322.355 2.818 30 50 DFEA C=CCOc1ccc(C(=O)NC[C@@H]2C[C@@H](C)O[C@H]2C)cc1OC 408521224 MOKVKHYZBOOFLN-IPYPFGDCSA-N 319.401 2.803 30 50 DFEA C[C@@H]1CN(C[C@@H](O)CC2(C#N)CCOCC2)[C@H]1c1ccccc1 599319181 XKYDJKIPPRQECW-BPQIPLTHSA-N 314.429 2.751 30 50 DFEA CC1(C)C(c2ccccc2)=[N+]([O-])[C@]2(CCCCCC2=O)N1O 2855151 JVYGCDHVCXPAQQ-QGZVFWFLSA-N 302.374 2.699 30 50 DFEA C[C@@H]1CN(C2CCOCC2)CCN1c1c(F)cc(C#N)cc1F 253429447 HEGLWYYDVRDJOO-GFCCVEGCSA-N 321.371 2.526 30 50 DFEA CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N 84689624 XDEFNAWAKYQBQY-UHFFFAOYSA-N 324.388 2.588 30 50 DFEA in-vitro C[C@@H]1Sc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C#N)cc2NC1=O 408333953 JYNIFNJKQRTAEH-MVWJERBFSA-N 315.398 2.541 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)SC1=S 12343681 LOJZMWZBNYOZJW-DHZHZOJOSA-N 305.380 2.772 30 50 DFEA C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C)o1 449858 YAIDQYRSABFIRE-XNTDXEJSSA-N 312.778 2.944 30 50 DFEA COc1ccc(/C=N\NC(=S)NC2CCCCC2)cc1OC 100285368 ZIEGPSXUMGHGCC-BOPFTXTBSA-N 321.446 2.835 30 50 DFEA C#CC[C@@H]1C(=O)N([C@@H]2CCOC(C)(C)C2)N=C1c1ccccc1 101116033 GWJGDWLEGMQVMT-CVEARBPZSA-N 310.397 2.830 30 50 DFEA CC(=O)c1ccc(OCC(=O)NC2(C#N)CCCC2)c(Cl)c1 119476732 LUANHRGYDLTGHN-UHFFFAOYSA-N 320.776 2.874 30 50 DFEA Cn1ccnc1[C@@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1 365521898 LNGJWFJAYODGHG-CQSZACIVSA-N 300.406 2.600 30 50 DFEA C=CCCC(=O)N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 12704594 VBZBGNULBJOXCX-HNNXBMFYSA-N 320.820 2.566 30 50 DFEA C#CCCC1(CCC(=O)N2CCC(OCC3CC3)CC2)N=N1 952881140 KXVIGIXZMTXIDO-UHFFFAOYSA-N 303.406 2.760 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H]2c2cn(C)nc2C)N=N1 952882911 ZDTVYMUYFLIMHV-HNNXBMFYSA-N 313.405 2.748 30 50 DFEA COc1ccc(C2(CNc3cc[nH]c(=N)c3C#N)CCC2)cc1 2325861061 DKJBMAXAIYEOAU-UHFFFAOYSA-N 308.385 2.908 30 50 DFEA C=CCOC(=O)COc1ccc2oc(C)c(C(=O)OC)c2c1 1901776 OFHREXOQTAOXQD-UHFFFAOYSA-N 304.298 2.636 30 50 DFEA C/C(=N\Nc1cc(-n2cc(C)cn2)ncn1)c1ccc(O)c(C)c1 4947187 MEDCMUIKXIFHOL-FYJGNVAPSA-N 322.372 2.821 30 50 DFEA Cn1ccnc1[C@@H](NCc1cc(C#N)cs1)C1CCOCC1 329004299 WWBYAYRHURJMJD-HNNXBMFYSA-N 316.430 2.611 30 50 DFEA C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1cccc(F)c1 239274907 AWVORNMBFSSLOK-BYLNDYCFSA-N 324.315 2.800 30 50 DFEA ON=Cc1cccn1-c1ccc(I)cc1 252320790 RWESAIFFVZNMQY-UHFFFAOYSA-N 312.110 2.890 30 50 DFEA C=CC[C@H]1N(C(=O)C[C@H]2C=CS(=O)(=O)C2)CCCC1(C)C 767228538 PGZZOVQPAKQMET-ZIAGYGMSSA-N 311.447 2.528 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 370459687 IVVYGDWFBKOXFP-QGZVFWFLSA-N 321.336 2.545 30 50 DFEA O=C(O)[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccc1 104200976 AVJQKGCBGLHFRI-SLVCOGOPSA-N 300.270 2.545 30 50 DFEA CC1(C)OB(c2ccc(C(F)(F)F)cc2C(=O)O)OC1(C)C 170004542 LMPYWFWXJISNRI-UHFFFAOYSA-N 316.084 2.703 30 50 DFEA C[C@H]1CCCN(c2ccc(C#N)cc2Br)[C@H]1CN 251582410 BBFYVJYRAQKWOC-HZMBPMFUSA-N 308.223 2.884 30 50 DFEA N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1N1CCOCC1 1775975879 LWCVKJCWOVPASA-KBPBESRZSA-N 313.332 2.793 30 50 DFEA N#CC1(CNC(=O)c2ccc(Cn3ccnn3)cc2)CCCCC1 600104394 HVTBTUJKLLTNSI-UHFFFAOYSA-N 323.400 2.530 30 50 DFEA N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O 55043 NHHKQCWSQIPXGK-UHFFFAOYSA-N 308.160 2.734 30 50 DFEA CC(C)(C)OC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 35287438 MKDYPPSXUMRRJU-OAHLLOKOSA-N 301.390 2.804 30 50 DFEA CC[C@@H](CC#N)NC(=O)CNc1ccc(Br)cc1C 252485435 GVOZSPWNGOFLLN-LBPRGKRZSA-N 324.222 2.978 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2NC/C=C/c2ccc(C#N)cc2)cnn1C 328628146 NKAPXGWLEPSKJP-CZHQAMEJSA-N 322.412 2.733 30 50 DFEA COc1cccc(-c2nc(C(=O)N[C@H]3CC[C@@H](C#N)C3)c(C)[nH]2)c1 170598528 KXEPYYXSUSDXKR-OCCSQVGLSA-N 324.384 2.816 30 50 DFEA C[C@H](c1cccc(C#N)c1)N1CCN(C[C@@H]2CCC=CO2)CC1 252488653 IWENFIHKXLHSLD-APWZRJJASA-N 311.429 2.930 30 50 DFEA C#CCCC1(CCNC(=O)C[C@@H]2CCCc3oc(C)nc32)N=N1 2325887336 HFKYVUJNZLUAGF-ZDUSSCGKSA-N 314.389 2.875 30 50 DFEA C=CCOc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 4841160 LBVISGVTZFMGNZ-UHFFFAOYSA-N 323.396 2.609 30 50 DFEA N#Cc1ccc(N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2[C@@H]4O)cc1C(F)(F)F 249457432 GJALEYDHDMUBEF-ZCNHVBTFSA-N 308.303 2.783 30 50 DFEA N#Cc1ccc(CN2CCCC[C@@H]2CCN2CCCC2=O)cc1 72166358 GOKXIJPBWSJYEH-GOSISDBHSA-N 311.429 2.925 30 50 DFEA COCC1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 215087224 OYIOOYYBDJZTFQ-UHFFFAOYSA-N 301.430 2.667 30 50 DFEA C[C@H](N[C@H]1CCO[C@@H]1C1CC1)C(O)=Nc1ccc(Cl)cn1 330272334 XMJCNVRTKQTEAG-DUFXMDAXSA-N 309.797 2.869 30 50 DFEA C[C@@H]1CCCN(c2cc(C(=O)N[C@@H]3CC[C@H](C#N)C3)ccn2)C1 331612284 KIJYYOINJCKHJF-IJEWVQPXSA-N 312.417 2.740 30 50 DFEA COc1ccccc1[C@@H](O)CNC1CC(C#N)(c2ccccc2)C1 126115893 KHNGWGJGOADTGK-IPCDKGFNSA-N 322.408 2.942 30 50 DFEA CC(C)N(Cc1ccccc1)/C(S)=N\CCN1CCOCC1 13686024 CGLUEQUBPIFWQM-UHFFFAOYSA-N 321.490 2.515 30 50 DFEA C[C@@H](Cc1cccnc1)NC(=O)c1cccc(C#CC(C)(C)O)c1 952976088 YRLRFANVAFAUQF-HNNXBMFYSA-N 322.408 2.565 30 50 DFEA C=CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1 2707374 VWIFHKQIIBFOPN-VKAVYKQESA-N 306.365 2.760 30 50 DFEA Cc1noc([C@H](/N=C(/O)c2csnc2C)C2CCOCC2)n1 328609778 FUHLNJIIFCKLJM-GFCCVEGCSA-N 322.390 2.615 30 50 DFEA COc1ccc(NC(=O)c2ccc(C#N)cc2F)c(OC)c1 4858485 HCDHTSMTCNFMFR-UHFFFAOYSA-N 300.289 2.967 30 50 DFEA Cc1noc([C@H](/N=C(/O)c2scnc2C)C2CCOCC2)n1 328610919 JQESRKJZHLQUHO-LLVKDONJSA-N 322.390 2.615 30 50 DFEA COc1ccc2c(c1)[C@H](C)CN(C(=O)c1c[nH]c(C#N)c1)CC2 378468361 BVQYXOVXMHZEDP-GFCCVEGCSA-N 309.369 2.697 30 50 DFEA Cn1cc(CNc2nnc([C@@H]3Cc4ccccc4O3)o2)cc1C#N 191531150 ORQDMFSVQWMMAC-HNNXBMFYSA-N 321.340 2.568 30 50 DFEA CN(C)/N=C/c1ccc(C(=O)[C@H](O)c2ccc(Cl)cc2)o1 6176757 QFTUBHCAIZYMNP-IREQLNLFSA-N 306.749 2.745 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N1CC[C@H](c2n[nH]cc2C(=O)OCC)C1 585128358 ZFQDVIZTTKTLMI-OLZOCXBDSA-N 319.405 2.505 30 50 DFEA Cn1c[n+](CC(=O)Nc2nc3ccccc3s2)c2ccccc21 2532603 KKCYFAGCMZXFIZ-UHFFFAOYSA-O 323.401 2.714 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccsc1 100609865 LZTZVTKECXCJLY-AWEZNQCLSA-N 303.383 2.889 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccc(F)cc1C#N 345825903 BRXKYKNWNLYAOH-OKZBNKHCSA-N 318.392 2.713 30 50 DFEA C=CCn1c(S)nnc1-c1cccn(Cc2ccccc2)c1=O 15923975 PFZIBZCJSVFLGE-UHFFFAOYSA-N 324.409 2.630 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O 284988073 XRLILPKYUKANKP-BBWFWOEESA-N 320.820 2.573 30 50 DFEA CN(CCCN1CCCC1)Cc1ccc(C#CC(C)(C)O)cc1 670433901 JCFRRBMFRBTNMU-UHFFFAOYSA-N 314.473 2.727 30 50 DFEA CC1(C)OB(c2ccc(O[C@@H]3CCCCO3)cc2)OC1(C)C 169958892 ZIKLUMIQYINQLY-OAHLLOKOSA-N 304.195 2.891 30 50 DFEA in-vitro N#Cc1cc(C(=O)NCCc2coc(-c3ccccc3)n2)ccn1 1875365355 CIOGEZJISWAFRR-UHFFFAOYSA-N 318.336 2.581 30 50 DFEA N#Cc1cccc(NC(=O)CCC(=O)Nc2cccc(C#N)c2)c1 358388 QIBSBSWIECZUNA-UHFFFAOYSA-N 318.336 2.787 30 50 DFEA C#CCOc1ccccc1NC(=O)N1CC[C@@H](C)[C@@H](OC)C1 252496604 PMXFPZXFCBJYOP-CJNGLKHVSA-N 302.374 2.587 30 50 DFEA N#Cc1cccc(CN2CCCC[C@H]2CCN2CCOCC2)c1 215521474 JSFJLWGXINDJND-IBGZPJMESA-N 313.445 2.635 30 50 DFEA C[C@H](c1cccnc1)N1CCN(c2cccc(F)c2C#N)CC1 301081645 KQFPZJHCOCFSIB-CQSZACIVSA-N 310.376 2.976 30 50 DFEA CCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21 16115429 DLOZXSUWIHBYRE-CBUFDYBVSA-N 321.376 2.913 30 50 DFEA N#Cc1ccc([C@@H](NC(=O)[C@@H]2CO2)c2cccc(Cl)c2)cc1 1875373402 ZZEJDHQZOKVTQI-JKSUJKDBSA-N 312.756 2.816 30 50 DFEA CC(=O)N(C[C@@H]1CCCN1Cc1cc(C#N)cs1)C1CC1 328637259 ONICFFFUKLVIFY-HNNXBMFYSA-N 303.431 2.595 30 50 DFEA O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)Nc2ccc(Cl)cc21 565150 IWYASZYRBHUEJK-DWTRPJMMSA-N 317.728 2.745 30 50 DFEA N#C[C@@H]1CCCC[C@@H]1NC(=O)Nc1cccc2nsnc12 861602858 RVXUSNDRDUPDLY-UWVGGRQHSA-N 301.375 2.895 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 1757512 CTSYFKQIZOGWRS-OAHLLOKOSA-N 303.358 2.780 30 50 DFEA Cc1cc(N2CCC([C@@H](O)c3cccnc3)CC2)nc(C)c1C#N 2356136189 JYYNFWAYDLLOAH-LJQANCHMSA-N 322.412 2.915 30 50 DFEA Cc1ccc(N=C(O)CN2CC[C@@H](c3nc(C)no3)C2)c(F)c1 329065497 WEZZWOJMRHIBOV-GFCCVEGCSA-N 318.352 2.903 30 50 DFEA CCCCCCCCCC(=O)N[C@H](CCC(=O)O)C(=O)O 43617576 OBACDZMAJJOBJC-GFCCVEGCSA-N 301.383 2.561 30 50 DFEA C[C@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 229967629 WKUYPBGUPZBBBB-NUAHXYJNSA-N 324.315 2.800 30 50 DFEA N#Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1 20638547 YIBOSLVLTMFQCP-UHFFFAOYSA-N 323.371 2.655 30 50 DFEA Cc1csc(CNC(=O)c2ccc(C#CC(C)(C)O)cc2)n1 825258103 AFURPWOROHVRMA-UHFFFAOYSA-N 314.410 2.504 30 50 DFEA CCCn1nnnc1/N=C(\O)COc1ccc(Cl)c(C)c1 386316 DTHXEMOMQQIGAV-UHFFFAOYSA-N 309.757 2.712 30 50 DFEA CC1(C)C[C@H](NCc2ccc(C#Cc3cn[nH]c3)cc2)CCO1 1775994649 YHEFZWHZIINQHK-GOSISDBHSA-N 309.413 2.857 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H]1C[C@H]1C1CC1 328609999 GJVGJQBLGRBDRV-FQLMCAECSA-N 303.406 2.870 30 50 DFEA Cc1cc(C(=O)NC2(C#N)CCN(Cc3ccccc3)CC2)co1 253425544 DEORVCHHYSTSDG-UHFFFAOYSA-N 323.396 2.876 30 50 DFEA CC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C/c1cccn1C)C2=O 218025918 BFXOVIYCFRCNST-UDPFGDFPSA-N 311.337 2.998 30 50 DFEA biogenic C=C1CCN(C(=O)NCc2cc(OCC(F)F)ccn2)CC1 1333806620 DXVVYXUJJRWMAS-UHFFFAOYSA-N 311.332 2.587 30 50 DFEA CC#CC(=O)NCc1cc2cc(Br)cc(C)c2[nH]1 1875387649 QZBUKIHVBXXVQI-UHFFFAOYSA-N 305.175 2.878 30 50 DFEA N#CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1ccccc1 2183033 XBPJWPSNCLFZNX-INIZCTEOSA-N 322.364 2.882 30 50 DFEA CC1(O)CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 4533131 GJEGSAOHEZOVMT-UHFFFAOYSA-N 308.294 2.596 30 50 DFEA CCOC(=O)/C(=N/O)C1=NC2(CCCC2)Cc2ccccc21 100348512 SGTGJCSTOIKLIM-XDJHFCHBSA-N 300.358 2.738 30 50 DFEA Cc1nnc(N2C[C@H](C)O[C@@H](c3ccccc3)C2)c(C#N)c1C 229478486 BZHKXDSIMFBDMC-YVEFUNNKSA-N 308.385 2.932 30 50 DFEA N#Cc1ccc(CC(=O)N2CCC(c3ccncc3)CC2)cc1 192291117 ZRFOAZFNARQCFN-UHFFFAOYSA-N 305.381 2.902 30 50 DFEA C[Si](C)(C)CCOCn1cc(C#N)nc1Br 201333972 XDLFZSWZSHTGJY-UHFFFAOYSA-N 302.248 2.830 30 50 DFEA Cc1ccc(C#N)c(N2CCO[C@@H](c3cccc(C#N)c3)C2)n1 367346382 KMDFATZZFQWPBO-QGZVFWFLSA-N 304.353 2.711 30 50 DFEA N#Cc1cccc(C2(C(=O)NCC(=O)c3ccccc3)CC2)c1 1875356107 FUXLSKYQAJZUEY-UHFFFAOYSA-N 304.349 2.589 30 50 DFEA COC(=O)c1ccc(CC#N)cc1-c1cc(C)cc2c1OC[C@H]2O 2325806121 WFYMLNSGTZKKRX-QGZVFWFLSA-N 323.348 2.941 30 50 DFEA Cc1cn2c(n1)[C@H](C/N=C(/O)c1ccc3cncn3c1)CCC2 328819100 PLRCMOJEUBMVGW-ZDUSSCGKSA-N 309.373 2.721 30 50 DFEA C[C@H](/N=C(/O)c1cccc(-c2nc[nH]n2)c1)[C@H]1CCCOC1 329509919 MMZZXNCUIPUECK-FZMZJTMJSA-N 300.362 2.591 30 50 DFEA Cn1cc(CN2CCCC[C@H]2c2noc(C3CC3)n2)cc1C#N 365254692 IKZIGQVJRODQEC-HNNXBMFYSA-N 311.389 2.884 30 50 DFEA C=CCc1cc(CN2CCC(c3nc[nH]n3)CC2)ccc1OC 670460106 IDHKFQPLQZRODC-UHFFFAOYSA-N 312.417 2.921 30 50 DFEA CC[C@H]1C[C@H](NC2CCC(Oc3ncccc3C#N)CC2)CO1 594938360 NQGAOJMPYUDXGR-YZUHTNEWSA-N 315.417 2.800 30 50 DFEA COc1ccccc1/C=N/OC(=O)c1cccc([N+](=O)[O-])c1 138168 MYZSOEDFOBHJNO-MHWRWJLKSA-N 300.270 2.794 30 50 DFEA CC1(C)OB(c2cnn([C@@H](CC#N)C3CCCC3)c2)OC1(C)C 201991853 LJZLJWDLFHJEOC-HNNXBMFYSA-N 315.226 2.827 30 50 DFEA C#CCCC1(CCC(=O)Nc2c(F)ccc3c2OCO3)N=N1 2325899921 DQYLFAMPEMJEOI-UHFFFAOYSA-N 303.293 2.849 30 50 DFEA C#CCOc1ccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)cc1 230096635 PKOOIRDTVHJAEB-ARFHVFGLSA-N 314.385 2.634 30 50 DFEA Cc1cc([N+](=O)[O-])nn1/N=C/c1cc(Cl)cc(Cl)c1O 8549410 JLTCAGSMNQPHCF-LHHJGKSTSA-N 315.116 2.994 30 50 DFEA C=C(C)C[C@H](C)C(=O)N1CCC[C@H](C(=O)Nc2ccccn2)C1 364138591 JXHLHKJMDCPGOL-GJZGRUSLSA-N 315.417 2.861 30 50 DFEA N#Cc1cccc(N2CCC[C@]3(CCC(=O)N(CC4CC4)C3)C2)n1 77453194 XGLLFKJFQUWCAH-IBGZPJMESA-N 324.428 2.572 30 50 DFEA COC[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(C#N)nc2)cc1 426495877 WBEOYGNOSVWWFP-SFHVURJKSA-N 321.380 2.871 30 50 DFEA CC#CC(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1 277332649 GNIVFCGAFKVXRM-AWEZNQCLSA-N 308.784 2.756 30 50 DFEA N#Cc1ccccc1N1CCN(C2CSCCSC2)CC1 1506415728 BZIBCSAPRIWHGR-UHFFFAOYSA-N 319.499 2.529 30 50 DFEA N#Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2454745 QAUBELUFXPWAED-UHFFFAOYSA-N 312.241 2.627 30 50 DFEA CCOC(=O)Oc1c(Br)cc(C#N)cc1OC 6703179 IQGCMWSTSPIDPE-UHFFFAOYSA-N 300.108 2.865 30 50 DFEA C=CCc1ccccc1OCCN(C)Cc1ncnn1CC 55166026 QWRBHDMJBRZVOM-UHFFFAOYSA-N 300.406 2.537 30 50 DFEA COc1ccc(CCNC=C2C(=O)c3ccccc3C2=O)cc1 103285774 IDDZUXDQIQMSDE-UHFFFAOYSA-N 307.349 2.790 30 50 DFEA C[C@@H](N[C@H](C)c1ccc(C#N)cc1)C(=O)NC1(C#N)CCCCC1 127496719 CFZWKDUWJNDAGG-HUUCEWRRSA-N 324.428 2.940 30 50 DFEA C=CC[C@H]1N(C(=O)CCC(=O)c2cnn(C)c2)CCCC1(C)C 281959688 TWYFJRPHEMPPKL-MRXNPFEDSA-N 317.433 2.976 30 50 DFEA Cc1oc2ccccc2c1C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 373354556 PMMLBOGLARYLCU-AWEZNQCLSA-N 309.369 2.554 30 50 DFEA CCOC(=O)/C(=N/Nc1ccc(Cl)c(Cl)c1)C(C)=O 272532 NBWMYFWANUWVRN-LFIBNONCSA-N 303.145 2.913 30 50 DFEA COc1cc(/C=C2\N=C(SC)SC2=O)ccc1OC(C)=O 458444 SXCVLQSELBPBLM-POHAHGRESA-N 323.395 2.954 30 50 DFEA C=CC1CCN(S(=O)(=O)Cc2cccc3cccnc23)CC1 117921368 MGAQJLUCDGPWQU-UHFFFAOYSA-N 316.426 2.963 30 50 DFEA COCc1c(C#N)c(NCc2ccccc2)nc(C)c1[N+](=O)[O-] 19933080 XELIVLQQRBUFIH-UHFFFAOYSA-N 312.329 2.928 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2c[nH]c(CCCC)n2)C1 91694015 PYAKIJAKCVGJDX-QGZVFWFLSA-N 305.422 2.995 30 50 DFEA Oc1ccc(C=Nn2c(S)nnc2C2CCCCC2)cc1O 245241585 JXNGUKOQXYTAHV-UHFFFAOYSA-N 318.402 2.908 30 50 DFEA C=CCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 2386591 YIRRNENSHUFZBH-CQSZACIVSA-N 321.373 2.772 30 50 DFEA biogenic,in-vitro COC(=O)C1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 1857533555 WBXWTSFAGCYTLZ-UHFFFAOYSA-N 322.098 2.966 30 50 DFEA CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(c2ccc(C#N)c(C)n2)C1 888102867 RPJCMURRRWZAHU-CABCVRRESA-N 311.389 2.568 30 50 DFEA N#Cc1ccccc1CN1CCN(c2ncccc2Cl)CC1 65488690 LSTYTFWDOKHNHZ-UHFFFAOYSA-N 312.804 2.929 30 50 DFEA Cc1c([C@H]2CCCN2CCCC2(C#N)CCOCC2)cnn1C 374074244 JDZQGZSTFYKCDQ-QGZVFWFLSA-N 316.449 2.966 30 50 DFEA Cc1cc2c(cc1NC(=O)C1(C#N)CC(C)C1)sc(=O)n2C 912340000 FMWYVSIMULXWDS-UHFFFAOYSA-N 315.398 2.787 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C 452897 MBGAARQACUANNB-UVTDQMKNSA-N 301.317 2.684 30 50 DFEA O=C1CS/C(=N/N=C/c2ccco2)N1c1ccc(F)cc1 1184557 YTTPWIDAXCMEEK-IFTYSCLRSA-N 303.318 2.889 30 50 DFEA Cc1ccnc(N2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)c1C#N 253396793 MULVDMFBFXNWIK-LRDDRELGSA-N 315.323 2.852 30 50 DFEA Cc1c(S(=O)(=O)NC2(C)CC2)sc2ccc(C#N)cc12 1875267107 MNKWXYMGMCSKRO-UHFFFAOYSA-N 306.412 2.912 30 50 DFEA C=CCOc1ccc(/C=C2\NC(=S)N(C)C2=O)cc1Cl 4754515 JFAKUSRXXCFDLC-FLIBITNWSA-N 308.790 2.592 30 50 DFEA CC1(C)OB(c2cc(C(F)(F)F)cnc2S)OC1(C)C 170006687 ILGYXHKXYNLMFK-UHFFFAOYSA-N 305.130 2.688 30 50 DFEA N#Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccncc2)s1 614758139 KQZYZILQDCOLGJ-DZGCQCFKSA-N 313.382 2.665 30 50 DFEA N#Cc1cccnc1-c1ccc(C(=O)NC2CCOCC2)cc1 426465431 JILBJXMKRBSCCQ-UHFFFAOYSA-N 307.353 2.529 30 50 DFEA CC[C@@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)n1cccn1 91769433 BPVZVZZRYYZFOZ-KRWDZBQOSA-N 322.412 2.918 30 50 DFEA CC#CCNC(=O)Nc1ccc(CS(=O)(=O)C(C)(C)C)cc1 170604257 VYTHEWKTPKZWPR-UHFFFAOYSA-N 322.430 2.545 30 50 DFEA C=CCCCCNC(=O)N1CCSC[C@H]1c1cnn(C)c1 252496561 PLOAUDJYSSFOAS-AWEZNQCLSA-N 308.451 2.576 30 50 DFEA C=C(C)COc1cccc(CN[C@@H](COC)c2ccnn2C)c1 55090576 PRXRJWXXHKFQSZ-KRWDZBQOSA-N 315.417 2.852 30 50 DFEA Cn1cc(CN2CCC([C@H](O)Cc3ccccc3)CC2)cc1C#N 72462772 GTZBSLKMRLKKRX-HXUWFJFHSA-N 323.440 2.712 30 50 DFEA C#CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)c1 72119390 MOBOYMJPMLSAGX-HNNXBMFYSA-N 309.369 2.950 30 50 DFEA Cc1cncc(N=C(O)C2CCN(Cc3nccn3C)CC2)c1 330284506 XOQIILZRTKDBPL-UHFFFAOYSA-N 313.405 2.624 30 50 DFEA C[C@@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccc(O)c(F)c1 584893465 YRQVEKUOSPNCDJ-LLVKDONJSA-N 305.353 2.928 30 50 DFEA Cc1ccc2c(c1)[C@](O)(CC(=O)/C=C\c1ccccc1)C(=O)N2 16156520 XSNAUVBEJVFEBA-OLHLWXQYSA-N 307.349 2.807 30 50 DFEA SCCNCCCCCOc1ccc(Br)cn1 3598892 BYYHTESXHHMOAN-UHFFFAOYSA-N 319.268 2.913 30 50 DFEA COc1ccccc1C/C(N)=N/OC(=O)c1ccccc1F 4723543 GEMRSUZUWURQSF-UHFFFAOYSA-N 302.305 2.506 30 50 DFEA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCOC[C@H]2C#N)c1 173128391 UDFUGCGVLKNQPS-LSDHHAIUSA-N 316.401 2.637 30 50 DFEA CC(C)C(=O)NCCNc1ccc(C#N)cc1Br 123718875 HUHNMNPMFGFAGU-UHFFFAOYSA-N 310.195 2.505 30 50 DFEA CO[C@]1(C)CCCN(C(=O)NCc2ccc(C#N)s2)CC1 422210965 CLRIAJDJUVFQSE-OAHLLOKOSA-N 307.419 2.720 30 50 DFEA COCCC[C@@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1 77393694 WAWKPOCJIGZRKA-HNNXBMFYSA-N 322.430 2.528 30 50 DFEA C[C@H](CC#N)NC(=O)C[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 390834769 YEAGODXYBKQIHY-HZSPNIEDSA-N 323.437 2.878 30 50 DFEA COC(=O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 55605 QQQIETUELGVVKL-HMMYKYKNSA-N 323.396 2.629 30 50 DFEA C=CCc1cc(CN(C[C@@H]2CCC(=O)N2)C(C)C)ccc1OC 1506421591 KCYMESCKLCPUAC-KRWDZBQOSA-N 316.445 2.913 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 100519752 WRAPDMAIYMVUNX-OAHLLOKOSA-N 303.383 2.889 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccc(C#N)c(F)c1 345786256 CGOGDGOWLVNLMM-RYQLBKOJSA-N 318.392 2.713 30 50 DFEA Cc1cc(C#N)c(NS(=O)(=O)c2cnn(C(C)C)c2)s1 585129560 NPVGIMNFWCSXEM-UHFFFAOYSA-N 310.404 2.506 30 50 DFEA C=CCN(C)c1nnc([C@@H]2CCCCO2)n1C[C@@H](OC)C1CC1 888101016 NUKTZFXRUDHQGC-LSDHHAIUSA-N 320.437 2.567 30 50 DFEA COc1ccccc1N/C(O)=N/S(=O)(=O)c1ccc(C)cc1 203300 OSDDXCNVJRLOAE-UHFFFAOYSA-N 320.370 2.718 30 50 DFEA Cn1c[n+](CC(=O)Nc2cccc(Cl)c2)c2ccccc21 2532598 OQIDCRKOPDKRKQ-UHFFFAOYSA-O 300.769 2.758 30 50 DFEA Cc1csc(NC(=O)c2ccnc(-n3cccn3)c2)c1C#N 344905301 WQKMUAAEMLWXSQ-UHFFFAOYSA-N 309.354 2.761 30 50 DFEA CO/N=C/C(C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 4001942 WNSRKTPTOZBWLN-LDADJPATSA-N 311.341 2.512 30 50 DFEA C[C@@H](O)C/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328603449 GAROLWUUAJIYMH-QGPMSJSTSA-N 302.418 2.626 30 50 DFEA N#Cc1cncc(N2CCc3cc(C(F)(F)F)ccc3C2)n1 599169059 QEHSBWCPCFINDB-UHFFFAOYSA-N 304.275 2.930 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N[C@@H]1CCO[C@H]1c1c(C)nn(C)c1C 585128711 LOHQOEYOAPUXFM-DJSGYFEHSA-N 305.422 2.585 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](CC(=O)O)c2ccccc2)N=N1 952876221 HFDQPJPRCRIPCL-CQSZACIVSA-N 313.357 2.674 30 50 DFEA COc1cc(OC)c(C(=O)Nc2cccc(C#N)c2)cc1OC 496861 NMGJWFIKNGAPIH-UHFFFAOYSA-N 312.325 2.836 30 50 DFEA N#Cc1c2c(c(NCCO)n3c1nc1ccccc13)CCCC2 4146700 BACLSZJXOUVVND-UHFFFAOYSA-N 306.369 2.642 30 50 DFEA N#Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 4976287 VXLJITHISKWDOK-UHFFFAOYSA-N 323.352 2.642 30 50 DFEA C=CCC[C@@H](CN1CCCC1)Oc1ccc(C(=O)NCC)cn1 67852473 LQLUJXZZVDKAHB-INIZCTEOSA-N 317.433 2.641 30 50 DFEA CCc1cc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)on1 71760046 FJFCNNJTPRJCSG-UHFFFAOYSA-N 305.341 2.847 30 50 DFEA CN(CCCC(=O)Nc1ccc(C#N)cc1)CC1CCOCC1 252486663 HODKPVDEMYYVPJ-UHFFFAOYSA-N 315.417 2.635 30 50 DFEA C#C[C@@H]1C[C@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12 601014347 FCFDPOZNSMFWRV-KZULUSFZSA-N 312.369 2.519 30 50 DFEA C[C@@H](C#N)CNC(=O)Nc1ccccc1[S@@](=O)C(F)(F)F 1615055735 PRIDVFCDDAJAOX-HXNGOWOSSA-N 319.308 2.595 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3ccnc(C(C)C)n3)C2)n1 328614408 VXUYTCCYFXFBEZ-ZDUSSCGKSA-N 314.393 2.856 30 50 DFEA Cc1c(Br)c([N+](=O)[O-])nn1Cc1ccccc1C#N 4811184 NWIZUSGPUJLVTL-UHFFFAOYSA-N 321.134 2.782 30 50 DFEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](c3cc[nH]n3)C2)cc1 35999638 OBMKTUALGYSVBI-SFHVURJKSA-N 323.440 2.912 30 50 DFEA C=CCn1ncc(CN2CCC(Oc3ccncc3)CC2)c1C 820505362 REJKHIVEAYADJQ-UHFFFAOYSA-N 312.417 2.816 30 50 DFEA C=CCCC(C)(C)OC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 170598124 BBDZZTZBUFGKOZ-CQSZACIVSA-N 316.401 2.718 30 50 DFEA C=CCn1c(CNC(=O)c2ccccc2Cl)n[nH]c1=S 5817008 RQTPVGKWQKIDOX-UHFFFAOYSA-N 308.794 2.710 30 50 DFEA C/C(=N\N1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 4997503 IYXKMQPIOQUCIZ-LICLKQGHSA-N 309.281 2.615 30 50 DFEA N#Cc1cccc(-c2nccn2CCCCCN2CCOCC2)c1 71765467 OWPKDVVCQFQQRZ-UHFFFAOYSA-N 324.428 2.924 30 50 DFEA N#Cc1c(N)nc2c(c1-c1ccc([C@@H]3CCCCO3)o1)CNCC2 72131731 VQSOMJLPMUNPHY-AWEZNQCLSA-N 324.384 2.683 30 50 DFEA N#CC1(c2ccccc2)CCN(C(=O)Cc2cscn2)CC1 96131722 JWUSDZQCUYUJBG-UHFFFAOYSA-N 311.410 2.770 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@H](C(F)(F)F)OC[C@@H]2C)N=N1 952880021 CVTTVXIIHCNUKI-QWRGUYRKSA-N 317.311 2.520 30 50 DFEA CC[C@H](OC1CCCCC1)/C(O)=N/[C@H](CO)CN1CCCC1 328591843 UIZOLIUPDJXLOX-HOCLYGCPSA-N 312.454 2.528 30 50 DFEA C[C@@H]1CN(/C(O)=N/CCc2cccc(C#N)c2)C[C@H](C2CC2)O1 328588214 ZNVRZRGFMCYFBE-CXAGYDPISA-N 313.401 2.514 30 50 DFEA C[C@@H](/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)n1cncn1 328608830 BJVBUKCSAXYKPQ-NWANDNLSSA-N 300.362 2.573 30 50 DFEA Cc1nc(CCN(C)c2oc(-c3ccccc3)nc2C#N)no1 227155799 VPNBSQDMPNMTBO-UHFFFAOYSA-N 309.329 2.584 30 50 DFEA CCN(CC(F)(F)F)C(=O)Nc1ccc(OC)c(C#N)c1 96139591 NDKFLXROSNAXNU-UHFFFAOYSA-N 301.268 2.983 30 50 DFEA CCN(C(=O)[C@@H](C)Nc1ccn(CCC#N)n1)C1CCCCC1 192502769 ZPGXLPMDQNFLMV-CQSZACIVSA-N 317.437 2.778 30 50 DFEA CSc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 439564 QSMYPGKWSWRWCC-RVDMUPIBSA-N 306.412 2.721 30 50 DFEA Cc1nc(N[C@H]2COC[C@H]2Cc2ccncc2)c(C#N)c(C)c1C 1704339332 ISXCMIVNCXXLPJ-AEFFLSMTSA-N 322.412 2.943 30 50 DFEA C=C(C)C(C)(C)C(=O)NCc1cccc(C(=O)NC2CC2)c1 424587460 GZRUNLILKGYCNV-UHFFFAOYSA-N 300.402 2.797 30 50 DFEA CCOC(=O)/C(=N/O)C1=NC(C)(C)Cc2cc(C)c(C)cc21 100441653 KMYBVHNBKGNQDJ-XDJHFCHBSA-N 302.374 2.821 30 50 DFEA Cc1nc(-c2ccc(S(=O)(=O)OCC(F)(F)F)cc2)co1 117356480 GHPIOEDJVLBYOM-UHFFFAOYSA-N 321.276 2.918 30 50 DFEA COc1ccc(/C=C\C(=O)c2ccn(C)n2)cc1Cn1cccn1 6925539 DGJKOBBBZDHSDW-XQRVVYSFSA-N 322.368 2.570 30 50 DFEA CC[C@](C)(C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 285816308 NAPPOCXPVXNDKO-IJEWVQPXSA-N 308.328 2.851 30 50 DFEA COc1ccc(NC(=O)NCCC[C@@H]2CCOC2)cc1C#N 96153919 NUTRTOAMCNYIMC-GFCCVEGCSA-N 303.362 2.505 30 50 DFEA Cc1nccn1CCN(C)Cc1ccc(C#CC(C)(C)O)s1 823709195 FFRKLVOGJFGWBV-UHFFFAOYSA-N 317.458 2.507 30 50 DFEA C[C@H]1Cc2c[nH]nc2[C@@H](C(=O)NC(C)(C)c2cccc(C#N)c2)C1 598940690 JBJVCXJBPNYGSS-LRDDRELGSA-N 322.412 2.999 30 50 DFEA N#Cc1c(CNc2cccc3c2C(=O)NC3)cn2ccccc12 193418768 ZHIKACKUXXHHRN-UHFFFAOYSA-N 302.337 2.666 30 50 DFEA C=CCOC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3 2479782 OJVQLQLCHBLWGO-UHFFFAOYSA-N 314.337 2.780 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccc(C#N)c(F)c1 345786253 CGOGDGOWLVNLMM-BPQIPLTHSA-N 318.392 2.713 30 50 DFEA CNC(=O)[C@H]1CC[C@H](CNc2nc(C)c(C)cc2C#N)CC1 823830657 CGEIYAWXNRCKAB-HDJSIYSDSA-N 300.406 2.534 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C(\S)Nc2ccccc2)cc1 3998712 YCZRVDXTUMRYJQ-UHFFFAOYSA-N 321.427 2.586 30 50 DFEA CCOC(=O)[C@@H](C#N)c1cc(C(F)(F)F)ccc1[N+](=O)[O-] 1388823 SQMJXXNOGCWDTD-VIFPVBQESA-N 302.208 2.784 30 50 DFEA N#C[C@H]1CN(C(=O)/C=C/c2cc3ccccc3o2)CCN1C1CC1 370972859 MAHIUWJUQKTJJR-WAVCKPEOSA-N 321.380 2.645 30 50 DFEA Cc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@@H]2O[C@@H]23)cc1 257358163 RZFQDTSLWXFNGK-GAUGTXIDSA-N 308.399 2.514 30 50 DFEA CC(C)c1nc(Oc2cccc(F)c2C#N)nc(N(C)C)n1 271085080 IQGKUIFMIMAPNA-UHFFFAOYSA-N 301.325 2.864 30 50 DFEA N#Cc1cncc(N2[C@H]3CC[C@H]2CC(Oc2ccccc2)C3)n1 585098846 HWBZJKHSHRGSGQ-GJZGRUSLSA-N 306.369 2.927 30 50 DFEA COc1ncc(-c2c(C)c([C@@H]3CC3(C)C)nc(N)c2C#N)cn1 71422265 IBZDZDMWFJLKTB-LBPRGKRZSA-N 309.373 2.823 30 50 DFEA CCOC(=O)c1sc(I)c(C#N)c1C 283680 VGHCJIJOWXVCJX-UHFFFAOYSA-N 321.139 2.710 30 50 DFEA O=C1Nc2ccccc2/C1=N/Nc1ccc(C(F)(F)F)cn1 100564512 NOSCHXINVBCFJU-UHFFFAOYSA-N 306.247 2.869 30 50 DFEA N#Cc1ccc(Cn2nc(-c3ccccc3F)ccc2=O)cc1 44893683 QBTFRGRSTBQZJO-UHFFFAOYSA-N 305.312 2.969 30 50 DFEA C=CCOc1ccccc1NC(=O)N1CC(N2CCCCC2)C1 299761417 LJKGESDGQDQNMX-UHFFFAOYSA-N 315.417 2.953 30 50 DFEA N#Cc1cnc(NCC[C@@H]2CCCCN2C2CCCC2)nc1N 670447597 OMXWTIFMUPBUDG-HNNXBMFYSA-N 314.437 2.530 30 50 DFEA CC(C)=CCNC(=O)N1CCCN(c2ccccc2C#N)CC1 190624781 NEWOWJUEWVSGDQ-UHFFFAOYSA-N 312.417 2.746 30 50 DFEA C=C(C)CNc1ccc(C(=O)NCC[C@@H]2CCCCN2C)cn1 12439091 GWKXFYKIIMXZHC-INIZCTEOSA-N 316.449 2.674 30 50 DFEA C=C(CC)C(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1 1119715657 YXDMTPCKPVGQEC-UHFFFAOYSA-N 313.323 2.715 30 50 DFEA Cc1nc(-c2ccc(F)cc2)sc1[C@@H](C)NC(=O)[C@@H]1CO1 1875372773 MKGZGPAAVAQKCM-PELKAZGASA-N 306.362 2.834 30 50 DFEA CC(C)C1=NO[C@H](C(=O)N[C@@H]2CCCc3cc(C#N)ccc32)C1 1875301801 VOQIHDAYXXWKIG-WBVHZDCISA-N 311.385 2.853 30 50 DFEA C[C@]1(C(=O)N[C@H](C#N)c2cccc(Cl)c2)C[C@H]2CC[C@H]1O2 225403801 FOJXMQZMXNUKJL-KQTLUZQSSA-N 304.777 2.978 30 50 DFEA Cc1cc(C#N)nc(N2CCC[C@@H]2Cn2ccnc2C(C)C)n1 376176147 ZEAHULUQVPLAPW-OAHLLOKOSA-N 310.405 2.646 30 50 DFEA CC[C@H](CNc1nc(C(C)C)ccc1C#N)N1CCOCC1 534675686 ZGAOXXCDQNKZFF-OAHLLOKOSA-N 302.422 2.599 30 50 DFEA Cc1cc(C(=O)N(C)[C@H](C)CC#N)c(C)n1[C@H]1CCCOC1 599328843 AEQCMTBHEDNXSS-DOMZBBRYSA-N 303.406 2.831 30 50 DFEA N#Cc1cccnc1NC[C@@H]1CCc2nc(C(F)(F)F)cn2C1 328627185 MODLDNANBRFTBD-JTQLQIEISA-N 321.306 2.843 30 50 DFEA Cc1cc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)ns1 863948349 MADAKXHSOFHAFA-UHFFFAOYSA-N 312.398 2.738 30 50 DFEA C#CCCC1(CCC(=O)N2[C@H]3CC[C@H]2CC(OCC)C3)N=N1 952882647 WKLWCDANQDGIKM-KBPBESRZSA-N 303.406 2.901 30 50 DFEA C[C@@H](c1cccc(C#N)c1)N1CCN(c2ncccc2F)CC1 240894809 IQBQSDWBRCSQCM-AWEZNQCLSA-N 310.376 2.976 30 50 DFEA CC#CCN[C@@H](c1ccccc1)c1cccc(S(C)(=O)=O)c1 182308311 DWRCFBZPWHJXNZ-SFHVURJKSA-N 313.422 2.792 30 50 DFEA N#Cc1ncccc1N1C[C@H](c2n[nH]c(C3CC3)n2)[C@@H](C2CC2)C1 685941538 YTTJUZGBNWNNPY-KGLIPLIRSA-N 320.400 2.579 30 50 DFEA COCCN1CCC[C@H](CNc2nc(C(C)C)ccc2C#N)C1 952991366 ONCKFLARTYHDOD-OAHLLOKOSA-N 316.449 2.847 30 50 DFEA CCCCS[C@@H](C)C(=O)Nc1ncc2c(c1C#N)COCC2 863947211 BYKHBBJINZTRBR-NSHDSACASA-N 319.430 2.886 30 50 DFEA CN(C)c1noc([C@@H]2CCCN(c3cccc(F)c3C#N)C2)n1 253432194 JDIORAFETSZSFG-LLVKDONJSA-N 315.352 2.530 30 50 DFEA CC(=O)c1cc(C#N)c(N2CCN(c3ccccc3)CC2)nc1C 20219156 OTNVPOXWTBBLNA-UHFFFAOYSA-N 320.396 2.791 30 50 DFEA CC1(C)OB(c2ccc(O[C@H]3CCCCO3)cc2)OC1(C)C 169958895 ZIKLUMIQYINQLY-HNNXBMFYSA-N 304.195 2.891 30 50 DFEA in-vitro C[C@@H]1Sc2ccc(C(=O)N[C@H]3CCC[C@@H]3C#N)cc2NC1=O 408333954 JYNIFNJKQRTAEH-WCQGTBRESA-N 315.398 2.541 30 50 DFEA CC#CC(=O)NC[C@H]1c2ccccc2C(=O)N1Cc1ccccc1 1641420769 ZLOVOWDDCAYMBJ-SFHVURJKSA-N 318.376 2.523 30 50 DFEA C#CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1 6746189 IVSSVODFCWSAPJ-UHFFFAOYSA-N 311.337 2.968 30 50 DFEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccnn2C)CC(=O)O3)C1=O 217778355 XIGHZKKMIXAVOY-NSHDSACASA-N 324.336 2.730 30 50 DFEA biogenic CCO[C@@H]1C[C@@H](NCc2ccc(F)c(C#N)c2)C12CCOCC2 286086041 KIOLJPYDTPCSAV-IAGOWNOFSA-N 318.392 2.761 30 50 DFEA Cc1nc2c(n1[C@@H]1CCN(c3ccc(C#N)nc3)C1)CCCC2 275268284 DTFHWZFXTXRXEC-MRXNPFEDSA-N 307.401 2.788 30 50 DFEA NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C1CCCCCC1 5009546 WHUALXWCIONBDM-UHFFFAOYSA-N 310.401 2.798 30 50 DFEA N#Cc1ccc(Cn2c(Cc3ccc(F)cc3)noc2=O)s1 1875318272 MIROZFKBQLAMGC-UHFFFAOYSA-N 315.329 2.548 30 50 DFEA C[C@@H]1CCC[C@]1(O)C/N=C(/O)c1ccnc(OC(F)F)c1 331296934 CVXAKBLHKRZSPG-OTYXRUKQSA-N 300.305 2.539 30 50 DFEA COc1ccccc1N1CCN(Cc2cc(C#N)ccn2)[C@H](C)C1 299763030 OHCNBGXIOCYDGR-OAHLLOKOSA-N 322.412 2.673 30 50 DFEA N#Cc1ccc(F)c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1 1361602393 FKZFAPLIVCZURN-CYBMUJFWSA-N 323.327 2.689 30 50 DFEA COc1ccc(C(=O)C[n+]2ccccc2Br)cc1 3130709 OVUGAHUBFDVNFK-UHFFFAOYSA-N 307.167 2.628 30 50 DFEA CC(C)(O)C#C[C@@](O)(c1ccccc1)c1ccc(F)c(F)c1 12381154 LNHFMTZKQIWNJO-GOSISDBHSA-N 302.320 2.975 30 50 DFEA C/C(Cn1nnc2ccccc21)=N/OC(=O)c1ccccc1C 13111194 NZIQCXMENBYBIS-UYRXBGFRSA-N 308.341 2.973 30 50 DFEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)cc1 13131095 DWKQDINCPHPEIM-MRXNPFEDSA-N 323.348 2.903 30 50 DFEA CC1CC(C#N)(C(=O)Nc2ccc3c(ccn3CC(=O)O)c2)C1 923055650 FDMHNNZZODHGAH-UHFFFAOYSA-N 311.341 2.604 30 50 DFEA CCN(CC)C(=O)CSc1nc2c(cc1C#N)CCCC2 37868527 PRKPWTTUQUURDE-UHFFFAOYSA-N 303.431 2.793 30 50 DFEA OC(=Nc1cnc2c(c1)CCCC2)Nc1cc2n(n1)CCCC2 329260834 ZAVDXIDNAFLDKP-UHFFFAOYSA-N 311.389 3.151 30 50 DFEA COC[C@@H](CNc1cc(C(F)(F)F)c(F)cc1C#N)OC 952883312 ZPQXAOYNKLQWTA-SECBINFHSA-N 306.259 2.789 30 50 DFEA CCCCCCCC(=O)N1CCC(CS(C)(=O)=O)CC1 408517159 AJITXBRKEJOLPH-UHFFFAOYSA-N 303.468 2.630 30 50 DFEA O=C1Nc2ccccc2[C@@]1(O)C/C(=N/O)c1ccc(Cl)cc1 442853 YHJOTLUAZDXJQN-UYPHOHSBSA-N 316.744 2.748 30 50 DFEA COCCCNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 2082509 YOHKPIBBFPZVNK-UHFFFAOYSA-N 324.380 2.757 30 50 DFEA N#Cc1cc(F)cc(C(=O)N2CCC[C@]3(CCc4c[nH]nc43)C2)c1 2356134331 JHVNLGVYNDUTMA-SFHVURJKSA-N 324.359 2.541 30 50 DFEA N#C[C@H](C(=O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2)c1ccccn1 246520064 HSTQUUJONLIZEY-KKUMJFAQSA-N 320.348 2.833 30 50 DFEA C=C(C)CN(C)C(=O)c1cccc(C(=O)N(C)CC(=C)C)c1O 253424250 CBIQTMWMMUGFAW-UHFFFAOYSA-N 316.401 2.688 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2c(C)nc3sccn23)C1 91475780 SSUMVJJVPVCUTL-MRXNPFEDSA-N 319.430 2.947 30 50 DFEA CCCCC[C@@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1 534639405 SATYCMFBLNQGIN-CYBMUJFWSA-N 303.410 2.639 30 50 DFEA C#CCCCC(=O)Nc1ccc(C)c(N2CC[C@H](N(C)C)C2)c1 408514634 GSLYUIIRXQTRQN-KRWDZBQOSA-N 313.445 2.877 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3nc(C)nc(C)c3C)C2)n1 328609906 GBSZIPHJTJKFMD-CQSZACIVSA-N 314.393 2.658 30 50 DFEA COc1cccc(NC(=O)[C@H](C#N)C(=O)CC2CCCC2)c1 916894078 MDKCWVLJFTUODQ-OAHLLOKOSA-N 300.358 2.923 30 50 DFEA CCOc1ccc(/C=C/C(C)=O)cc1B1OC(C)(C)C(C)(C)O1 170007744 DGTRAQNNWSJEPC-CMDGGOBGSA-N 316.206 2.987 30 50 DFEA CC1(C)OB(c2cc(O)ccc2OC(F)(F)F)OC1(C)C 381066440 NDTKUSPSACVYMZ-UHFFFAOYSA-N 304.073 2.590 30 50 DFEA CCc1nn(C[C@]2(C)CC2(Cl)Cl)c(=O)c(C#N)c1CC 408519654 LZOPGOXLNDUCQL-ZDUSSCGKSA-N 314.216 2.824 30 50 DFEA C=CCNS(=O)(=O)c1cc(C)c(Br)cc1C 16649194 BSTYSNQXLSTFHP-UHFFFAOYSA-N 304.209 2.530 30 50 DFEA N=C(NOC(=O)c1ccc(Br)cc1)c1ccncc1 18173019 PKILLTJAGYUDIJ-UHFFFAOYSA-N 320.146 2.531 30 50 DFEA Cc1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1C 4685116 NTBZCIJOOHZIPB-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA C=CCN1C(=O)[C@](O)(c2c[nH]c3ccccc23)c2ccccc21 2463869 UOLSQXLXIGQLGU-LJQANCHMSA-N 304.349 2.936 30 50 DFEA biogenic N#Cc1c(NC(=O)CCn2cc(Cl)cn2)sc2c1CCC2 2777545 PDFNYYFTKIGXRA-UHFFFAOYSA-N 320.805 2.987 30 50 DFEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1[C@H](O)C[C@@H]2O 6067509 KYGUQDTWUBBBSD-XJBBOAPUSA-N 304.430 2.850 30 50 DFEA biogenic,in-vivo Cc1nnc(N2CCO[C@H](C3CCCCC3)C2)c(C#N)c1C 374907194 DSCLDJHXZZGPFO-INIZCTEOSA-N 300.406 2.751 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3CC=C[C@@H]3C2(C)C)cc1 6923474 SPKYUHZUMBVGAS-FHHBZJEYSA-N 304.415 2.861 30 50 DFEA N#CC[C@@H]1C[C@H]2[C@H](CCC[C@H]2NCc2cccc3c2OCO3)O1 253370128 MJYFXYIOUYXKLN-FPCVCCKLSA-N 314.385 2.745 30 50 DFEA Cc1nc(C[C@@H]2CCCN(c3ccc(Cl)c(C#N)n3)C2)no1 267257270 VVYMZYFZNABUSY-NSHDSACASA-N 317.780 2.757 30 50 DFEA COC(=O)c1ccc(CC#N)cc1-c1cc(C)cc2c1OC[C@@H]2O 2325806120 WFYMLNSGTZKKRX-KRWDZBQOSA-N 323.348 2.941 30 50 DFEA CCCCCc1nnc(NC(=O)c2cc(C#N)cn2C)s1 176476672 UXIOCGAABLWREA-UHFFFAOYSA-N 303.391 2.733 30 50 DFEA Cc1noc([C@@H](/N=C(/O)Cc2ccoc2)C2CCOCC2)n1 328608845 BKWXCKLLTBUJHE-AWEZNQCLSA-N 305.334 2.638 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(C2CSCCSC2)C1 91493611 RYZGTZVVJJEQMX-CQSZACIVSA-N 301.477 2.578 30 50 DFEA CC[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@H]2c2ccccc2)[C@]31C#N 245326460 KMIWLYIHGYEEEC-MZDBXJLNSA-N 320.352 2.735 30 50 DFEA CN(Cc1ccc(C#CC(C)(C)O)s1)CC1(CO)CCCC1 828686752 LIVKZFVDXABPLW-UHFFFAOYSA-N 321.486 2.855 30 50 DFEA Cc1cc(C#N)ccc1CN1CCC[C@H]1C[C@H](O)c1cnn(C)c1 776799960 UGPLIAJBYXGRLX-OALUTQOASA-N 324.428 2.688 30 50 DFEA CCc1cccnc1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 367255678 OKOKZCCPSOCKCP-KRWDZBQOSA-N 321.380 2.729 30 50 DFEA c1cc(OC[C@@H]2CO2)ccc1Cc1ccc(OC[C@@H]2CO2)cc1 2569903 XUCHXOAWJMEFLF-RTBURBONSA-N 312.365 2.833 30 50 DFEA in-vitro O=[N+]([O-])c1ccc(O)c(/C=N/c2cc([N+](=O)[O-])ccc2O)c1 20458955 JPGDTQYFKRXXJL-VGOFMYFVSA-N 303.230 2.665 30 50 DFEA Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1C1CCNCC1 71761480 VYOYGLNIFDZKKE-UHFFFAOYSA-N 308.385 2.684 30 50 DFEA C=CCN1CCC[C@@H](N(C)CCc2ccc(OC)c(OC)c2)C1 72132180 WVONRFCSEJQSBC-QGZVFWFLSA-N 318.461 2.829 30 50 DFEA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3ccc(C#N)cc3)C[C@H]2C1 1529098393 DHBZTMZFUXGYAF-USTZCAOPSA-N 311.429 2.749 30 50 DFEA C#CCCC1(CCNC(=O)c2cc(C)n([C@@H](C)C3CC3)n2)N=N1 2325891002 LHEVTYBOUYZBOU-ZDUSSCGKSA-N 313.405 2.858 30 50 DFEA O=C(O)c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1 4891416 IJHBVMFIACHIBB-XSFVSMFZSA-N 323.396 2.537 30 50 DFEA CC/C=C/CC(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565510594 MVTIRLVYDZHJGA-RYTMFUSVSA-N 314.385 2.567 30 50 DFEA Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2 4488247 GYJISTGIVNUIHE-OAHLLOKOSA-N 316.311 2.887 30 50 DFEA C=C1CCN(C(=O)c2ccccc2S(=O)(=O)CCC)CC1 264180774 ODZDWCXBIRXPOF-UHFFFAOYSA-N 307.415 2.663 30 50 DFEA CCCCCCCNC(=O)Cc1c(O)c2ccccc2[nH]c1=O 2273523 ZYKNCPDOQKVWEU-UHFFFAOYSA-N 316.401 2.863 30 50 DFEA CC/N=C(/NC[C@@H]1CCO[C@@H]1c1ccccc1)N[C@H]1C[C@H]1C 225294349 GEUIBOLVMCDNGJ-BSWAZPDLSA-N 301.434 2.728 30 50 DFEA COc1ccc(/C=N/c2ccc(O)c(C(=O)O)c2)cc1OC 22017312 MWJKBNDDQFFJCB-RQZCQDPDSA-N 301.298 2.858 30 50 DFEA C=CCn1cc(CNCCC2=CSC3=NCCCN23)c(C)n1 101816456 DTRVQMKKTWVEBJ-UHFFFAOYSA-N 317.462 2.507 30 50 DFEA CC(C)(C)OC(=O)N1C[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)O)C1 67173496 FXCGBFMJOLRFEI-KGLIPLIRSA-N 316.357 2.593 30 50 DFEA CC(C)(O)C#Cc1ccc(-c2nc(CCc3ccccc3)n[nH]2)o1 65370342 HWWLKGHVUIOQOK-UHFFFAOYSA-N 321.380 2.972 30 50 DFEA CCSc1nccnc1C(=O)N(C1CC1)C1(C#N)CCC1 328902012 ZVGIMRZARIFCSQ-UHFFFAOYSA-N 302.403 2.639 30 50 DFEA CCN(Cc1ccncc1)[C@@H]1CCCN(c2cccc(C#N)n2)C1 72144708 VRJICRHBJSCGEW-GOSISDBHSA-N 321.428 2.839 30 50 DFEA N#Cc1cc(F)ccc1CN1CC[C@](CO)(c2ccccc2)C1 368261166 ORLGQJKTIJQDPD-IBGZPJMESA-N 310.372 2.833 30 50 DFEA Cc1c(Cl)cnc(N2C[C@H](C)O[C@@]3(CCCOC3)C2)c1C#N 241465912 NSYFXDZRSZDWLU-ZBEGNZNMSA-N 321.808 2.689 30 50 DFEA N#Cc1cc(F)ccc1N1CCC(OC[C@H]2CCOC2)CC1 302181393 RXQSDJCUNODEPB-ZDUSSCGKSA-N 304.365 2.719 30 50 DFEA CC(=O)N1CC[C@H](/C(O)=N/C[C@H]2CCCc3sc(C)nc32)C1 328617874 DDKRGNGOVZJCCY-OLZOCXBDSA-N 321.446 2.696 30 50 DFEA C[C@@H](CC(=O)N1[C@H]2CC[C@H]1CC(O)=NC2)/N=C(/O)C1CCCC1 330054822 SQIOJKMQCZOIGV-UBHSHLNASA-N 321.421 2.632 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C(C)C)C2(CO)CC=CC2)N=N1 1875369187 YMVQIRSTFXKYDP-MRXNPFEDSA-N 317.433 2.812 30 50 DFEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccc(C#N)cc2Cl)C1 888079234 NNNKKQYJPXSXRR-UKRRQHHQSA-N 316.792 2.897 30 50 DFEA Cc1ccc(CN(Cc2ccco2)/C(S)=N/CC(=O)O)cc1 8682435 GAZRFUBNVCVHEV-UHFFFAOYSA-N 318.398 2.961 30 50 DFEA CCCCNC(=O)c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 170004134 CZUDIZUFEMLEAF-UHFFFAOYSA-N 321.201 2.655 30 50 DFEA COc1ccc(-n2ccnc2-c2cc(C#CCO)cs2)cc1 67650215 HEJBJZLIHYAOFE-UHFFFAOYSA-N 310.378 2.953 30 50 DFEA Cn1cc(-c2c(C#N)c(N)nc3c2CCc2[nH]ccc2-3)cc1C#N 71763920 BPODHMLTOOPCDV-UHFFFAOYSA-N 314.352 2.506 30 50 DFEA Cn1cc(CN2CCC[C@H]2c2ccc(C(=O)O)s2)cc1C#N 2325790496 PUEJMEIVVOIGJJ-ZDUSSCGKSA-N 315.398 2.994 30 50 DFEA COc1cccc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)c1 390467 HLFNRDYZUQRWQO-OAHLLOKOSA-N 300.358 2.692 30 50 DFEA CCOC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C 434010 CTHSINXDURPMGY-UHFFFAOYSA-N 315.354 2.752 30 50 DFEA CCc1c(C)sc(NC(=O)c2cnn3cccnc23)c1C#N 1056941 ZIELLXUHWBOIQB-UHFFFAOYSA-N 311.370 2.786 30 50 DFEA Cc1snc(S(=O)(=O)Cc2ccc(Cl)cc2)c1C#N 1395853 JOPKEOGXNHGPSS-UHFFFAOYSA-N 312.803 2.951 30 50 DFEA Cc1c(Cl)cnc(N2C[C@@H](C)O[C@]3(CCCOC3)C2)c1C#N 253430757 NSYFXDZRSZDWLU-BDJLRTHQSA-N 321.808 2.689 30 50 DFEA Cc1cc(/C(O)=N/[C@@H]2CCO[C@H](c3cncn3C)C2)c(C)o1 328629895 PHNXFJPLKYPTPL-DOMZBBRYSA-N 303.362 2.855 30 50 DFEA CC(C)[C@H](Sc1cc(C#N)ccn1)C(=O)NCc1ccco1 125704882 FICLZWAAUPYEAZ-HNNXBMFYSA-N 315.398 2.979 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)[C@@H]1CCC[C@H](N)C1 952960881 GTUCBEMGZGDJHK-ZBFHGGJFSA-N 302.418 2.727 30 50 DFEA N#Cc1nccnc1N1CCC(CN2CCc3ccccc32)CC1 301270783 QUJAVHKZTMOIHY-UHFFFAOYSA-N 319.412 2.627 30 50 DFEA Cc1cc(C)c(C#N)c(N2CC[C@@H](OCc3ccncc3)C2)n1 192900645 DBLBGVSFVILTQJ-MRXNPFEDSA-N 308.385 2.761 30 50 DFEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccccn2)cc1 435516 QZOYDHKNUZPFRK-INIZCTEOSA-N 324.336 2.579 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H]3C[C@H]2[C@H]2[C@@H]3C2(F)F)N=N1 2325891656 UCJVQESOFSQPMV-VEGXAWMVSA-N 307.344 2.606 30 50 DFEA Cc1ccc(C2=[N+]([O-])[C@]3(CCCCC3=O)N(O)C2(C)C)cc1 1746518 VZOBEMZKLQZTSU-QGZVFWFLSA-N 302.374 2.617 30 50 DFEA Cc1cc(N2CCC([C@H](O)c3cccnc3)CC2)nc(C)c1C#N 2356136188 JYYNFWAYDLLOAH-IBGZPJMESA-N 322.412 2.915 30 50 DFEA COc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1[N+](=O)[O-] 4831569 BYVHHDRKOQTTGZ-UHFFFAOYSA-N 323.328 2.927 30 50 DFEA CC(=O)c1ccc(N/C(O)=N/c2ccc3c(c2)nnn3C)cc1 469944 PPJKFYSLZORJCB-UHFFFAOYSA-N 309.329 2.829 30 50 DFEA COc1ccccc1N1CCN(/N=C\c2cccc(O)c2)CC1 5059008 TUMWRGAABYOSEC-RGEXLXHISA-N 311.385 2.557 30 50 DFEA N#Cc1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)sc2c1CCC2 5725683 ZZXXMONTRRJGDO-QWRGUYRKSA-N 316.382 2.714 30 50 DFEA C=CCN[C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 19315448 GHJCXLPGNKAYDV-GFCCVEGCSA-N 321.635 2.817 30 50 DFEA N#Cc1ccc(-c2ccncc2)[nH]c1=N[C@@H]1CCO[C@@H](C2CC2)C1 1875266133 LQKRBVXWGCPBFN-SJLPKXTDSA-N 320.396 2.807 30 50 DFEA C#CCCC1(CCNC(=O)c2cc3nc(C)sc3[nH]2)N=N1 2325887446 SBRSFEPVXUEIPM-UHFFFAOYSA-N 301.375 2.628 30 50 DFEA N#C[C@H]1C(=O)NC(=S)N(c2ccccc2)[C@@H]1c1ccccc1 210145 FNHPPRZNPSYISK-HUUCEWRRSA-N 307.378 2.789 30 50 DFEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccccn2)cc1 435518 QZOYDHKNUZPFRK-MRXNPFEDSA-N 324.336 2.579 30 50 DFEA C=CCOC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1C 2898932 XMLQMAOHZGXAPK-UHFFFAOYSA-N 302.326 2.826 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCNC(C)=O 55153390 AYXNTKYYRWLGCC-MSOLQXFVSA-N 312.413 2.987 30 50 DFEA CC1(C)OB(c2cc(F)ccc2OC[C@@H]2CCOC2)OC1(C)C 309944939 DAJIPHBENPVRPR-GFCCVEGCSA-N 322.185 2.540 30 50 DFEA CCCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170012986 JUBAULLCIUKUTR-UHFFFAOYSA-N 303.211 2.516 30 50 DFEA CCCn1cc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)cn1 328631690 RHYMVSNNCDTRMF-HNNXBMFYSA-N 316.409 2.545 30 50 DFEA COc1ccc([C@H]2OCC[C@@H]2Nc2nccc(C)c2C#N)cn1 283092723 UZAWNCZCMQJRSE-GOEBONIOSA-N 310.357 2.607 30 50 DFEA CN(C)[C@@H]1CCCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 823662644 SXMQHAPNAONOTM-LJQANCHMSA-N 314.473 2.725 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](CC(=O)O)c2ccccc2)N=N1 952876220 HFDQPJPRCRIPCL-AWEZNQCLSA-N 313.357 2.674 30 50 DFEA Cc1cccc(/C=N\Nc2nnc3c(n2)[nH]c2c(C)cccc23)n1 4480985 NWODCELCAUIOAF-NVMNQCDNSA-N 317.356 2.964 30 50 DFEA O=C(N[C@H]1C[C@@H](Cn2ccnc2)C1)c1cccc(C#CC2CC2)c1 2325804720 KMWLSQFINHCYBP-IZAXUBKRSA-N 319.408 2.853 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)C[C@@H]2CCCCN2C)N=N1 2325892970 XTKBHGUVSOVASQ-CABCVRRESA-N 304.438 2.721 30 50 DFEA C[C@H](O)C/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328603450 GAROLWUUAJIYMH-YXJHDRRASA-N 302.418 2.626 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1cccc(C#N)c1 284539063 FYKZTKZCDNOFOU-KZNAEPCWSA-N 300.402 2.574 30 50 DFEA Cc1ccc(OC/C(O)=N/S(=O)(=O)c2ccccc2)cc1 167912 DUZQSPFWEXIMOW-UHFFFAOYSA-N 305.355 2.719 30 50 DFEA Cn1ncc(Cl)c1CN1CCO[C@H](c2cccc(C#N)c2)C1 328599009 PSEPRDSQRMPTOL-INIZCTEOSA-N 316.792 2.519 30 50 DFEA C=CCN1C(=O)[C@@]2(N=C(O)c3ccccc3N2)c2ccccc21 127607 MUOXIYDJUNICBE-SFHVURJKSA-N 305.337 2.802 30 50 DFEA O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2[N+](=O)[O-])c1 33836737 SCLSIWDYYARRJF-RIYZIHGNSA-N 302.246 2.655 30 50 DFEA C[C@H](CC#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 601689675 HSVBFEPUTKEZTL-FZQKWOKYSA-N 310.756 2.975 30 50 DFEA C=CCc1cccc2cc(C(=O)NN3CCCCC3)c(=O)oc12 1459697 BRWMLTLANSCMNV-UHFFFAOYSA-N 312.369 2.652 30 50 DFEA CC[C@H](OC1CCCCC1)/C(O)=N/[C@@H](CO)CN1CCCC1 328591844 UIZOLIUPDJXLOX-ZBFHGGJFSA-N 312.454 2.528 30 50 DFEA Cc1ccc(C#N)c(NC2CCN(C(=O)c3ccco3)CC2)n1 160436349 VHVOCVLCPYTXOZ-UHFFFAOYSA-N 310.357 2.571 30 50 DFEA N#Cc1ccc(N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)cn1 176942148 WFIDPZDWISPHKM-UHFFFAOYSA-N 324.340 2.909 30 50 DFEA N#CC1(C#N)[C@@H](c2ccco2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 245234536 BVDKVZYFFOFXQL-UTJXIGIESA-N 322.324 2.788 30 50 DFEA CC1(C)OB(c2cnc(Cl)n2[C@@H]2CCCCO2)OC1(C)C 169810428 PWGDGTMRINKIRS-NSHDSACASA-N 312.606 2.535 30 50 DFEA in-vitro COc1ccc(Br)cc1/C=N\n1c(C)nnc1C 5033821 KPQHCOZTSINBRV-AUWJEWJLSA-N 309.167 2.548 30 50 DFEA COc1ccccc1N1CCN(/N=C\c2ccc(O)cc2)CC1 5052682 BVTWTGVEBXTVHC-RGEXLXHISA-N 311.385 2.557 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(O)c1 19638475 BUXIZLPATVWBAI-INIZCTEOSA-N 313.353 2.533 30 50 DFEA C#CCCC1(CCC(=O)N2CCCN(CC3CCC3)CC2)N=N1 952882208 SHOBDRZUCAGDCB-UHFFFAOYSA-N 316.449 2.677 30 50 DFEA C=CCOc1ccccc1CN(CC)Cc1ncnn1CC 55343356 ORQXHQLKZYEORI-UHFFFAOYSA-N 300.406 2.885 30 50 DFEA C=CCn1cc(CN(C)CCCn2nc(C)cc2C)c(C)n1 55414399 ICGBQODDGUPRFF-UHFFFAOYSA-N 301.438 2.713 30 50 DFEA Cc1nc(C)c(C(=O)/C=C2/Nc3ccccc3OC2=O)s1 100147125 IEVUBBDDDLCDHQ-YRNVUSSQSA-N 300.339 2.858 30 50 DFEA CC[C@@H](Oc1ccccc1C)C(=O)NCc1cncc(C#N)c1 1413611461 FFOMAEQRXAXCCG-MRXNPFEDSA-N 309.369 2.736 30 50 DFEA COc1cccc(OC)c1OCC#CCN1CCC[C@@H](C)C1 16622398 QXRLDLPSHVAYTH-OAHLLOKOSA-N 303.402 2.818 30 50 DFEA CC1(C)OB(c2cncc([C@@H](F)C(F)(F)F)c2)OC1(C)C 1857786642 PZCLUUXWDSFAQL-SNVBAGLBSA-N 305.080 2.954 30 50 DFEA COC(=O)Cc1ccc(-c2cn(-c3cccc(C#N)c3)nn2)cc1 2325820860 UABDGMCBUBNWQK-UHFFFAOYSA-N 318.336 2.521 30 50 DFEA C=C(C)COc1cccc(C(=O)Nc2ccc(C(N)=O)cc2)c1 6745657 PHPKLEFDJLYBGS-UHFFFAOYSA-N 310.353 2.993 30 50 DFEA CNc1ccc(Cl)c(/C(O)=N/C[C@H]2CCCN(C(C)=O)C2)c1 331238071 IFJMAVGOSDPJIS-GFCCVEGCSA-N 323.824 2.945 30 50 DFEA C[C@H](NC(=O)NC[C@@]1(C)CCCC[C@H]1O)c1ccc(C#N)cc1 252517392 HNVAXFYWDHGFMX-FDQGKXFDSA-N 315.417 2.860 30 50 DFEA N#Cc1cccnc1-c1ccc(C(=O)NCC2CCOCC2)cc1 426489358 KKDQTVJKSTZHAZ-UHFFFAOYSA-N 321.380 2.777 30 50 DFEA Sc1nnc(COc2ccccc2)n1/N=C/c1ccco1 1242992 BSXLJMWTRQZHMW-OQLLNIDSSA-N 300.343 2.621 30 50 DFEA CC1(C)C(c2ccco2)=[N+]([O-])[C@@]2(CCCCC/C2=N\O)N1O 4498661 HHBSFVKYGFOQFZ-DLEKYWELSA-N 307.350 2.553 30 50 DFEA C=C(C)[C@@H]1C[C@H](C#N)[C@H](C)[C@H](NC[C@H](O)CN2CCCCC2)C1 1875275074 UURMFVFMVPBDSX-BRIYLRKRSA-N 319.493 2.553 30 50 DFEA C=CC[C@@H](CC)NC(=O)NCCc1cc(F)cc2c1OCOC2 252485572 GZABWCJLNVHUMD-OAHLLOKOSA-N 322.380 2.889 30 50 DFEA N#CCCN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O 36563347 SZHHVPOCAABCBR-CVEARBPZSA-N 314.385 2.820 30 50 DFEA N#Cc1cccc(CN2CCCC[C@@H]2CCN2CCCC2=O)c1 72139090 METLXELXSDNPNK-GOSISDBHSA-N 311.429 2.925 30 50 DFEA N#CCCCNC(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F 599750941 OJGGQOONKACTPD-DGCLKSJQSA-N 312.291 2.589 30 50 DFEA N#Cc1ccnc(-c2ccc(C(=O)NC3CCOCC3)cc2)c1 426552039 QBBFSLHBIWKKMY-UHFFFAOYSA-N 307.353 2.529 30 50 DFEA N#C[C@@H](NC(=O)CCc1ccc(O)cc1)c1ccc(F)cc1F 170595343 SCRKQOHCUZUBDT-MRXNPFEDSA-N 316.307 2.984 30 50 DFEA C=CC[C@H](C(=O)N[C@H]1CNc2c(c(C)nn2C)C1)c1ccccc1 1616031815 BIMKFFJMKPVRSS-CVEARBPZSA-N 324.428 2.541 30 50 DFEA C#CCOc1ccccc1/C=N/NC(=S)NC1CCCCC1 4209688 XOIFKAWTZLVHPH-QGOAFFKASA-N 315.442 2.829 30 50 DFEA C=CCN1C(=O)COc2ccc(NC(=O)C(CC)CC)cc21 12119091 XXARDKNSDFRMRI-UHFFFAOYSA-N 302.374 2.973 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N(C)[C@@H](C(=O)OC)c1cccc(O)c1 888099813 SFYPQAYCINWYDI-IUODEOHRSA-N 305.374 2.667 30 50 DFEA N#C[C@@H]1CCC[C@@H](N[C@H]2CCN(c3ccccc3F)C2=O)C1 248766317 GYHSQWCEFMBDJU-NFAWXSAZSA-N 301.365 2.603 30 50 DFEA C=C(C)COc1ccccc1NC(=O)[C@H]1CCN(CCOC)C1 952988061 NAADXZWJIQQUMX-HNNXBMFYSA-N 318.417 2.548 30 50 DFEA Cc1nnc(N2CC[C@]3(C2)OCc2ccccc23)c(C#N)c1C 302284425 VICNUMYRPRHXJK-GOSISDBHSA-N 306.369 2.601 30 50 DFEA Cc1c(Cl)cnc(NCc2nnc(C(C)C)n2C)c1C#N 273358425 QIGPKIFXKRVRSF-UHFFFAOYSA-N 304.785 2.779 30 50 DFEA CC(C)(C)OC(=O)Nc1cncc(B2OC(C)(C)C(C)(C)O2)c1 169747626 BYXPGPHNPNIEPY-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA CCc1[nH]ccc1C(=O)N1CCO[C@@H](c2cccc(C#N)c2)C1 376056691 LKNKVAAPIYNTCU-QGZVFWFLSA-N 309.369 2.662 30 50 DFEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2cccnc2)cc1 81623 JKGHVKVRXZBUKF-MRXNPFEDSA-N 324.336 2.579 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 4813430 VKOAJLPSKQAVPI-AWEZNQCLSA-N 318.329 2.679 30 50 DFEA C=CCn1c(CC)nnc1SCC(=O)Nc1ccccc1 6701197 VWMIEPXLMKZVQL-UHFFFAOYSA-N 302.403 2.757 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)C1(C)CCNCC1 55242292 KGAJWZIXXOOYOD-UHFFFAOYSA-N 302.418 2.600 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1scnc1C 328616075 BILZGHRGXGXMLG-BXUZGUMPSA-N 320.418 2.902 30 50 DFEA C[C@H](OCC1CC1)/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328636839 VRPRLLWUTAIVFE-JQFCIGGWSA-N 317.433 2.846 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)NCc2ccccc2F)C1 91649781 ACQQSMIXRRKLCU-KRWDZBQOSA-N 306.381 2.686 30 50 DFEA C[C@@H]1CN(C(=O)N[C@@H](CCC#N)c2ccccc2)[C@H](C)CO1 183360173 VNEGLVAUWJSGIC-FMKPAKJESA-N 301.390 2.850 30 50 DFEA C=CCNC(=O)CCc1nnc(CCCCc2ccccc2)o1 12194935 GHZCZFLGBQFISE-UHFFFAOYSA-N 313.401 2.870 30 50 DFEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)C(C)C 405036749 STAXHRJCIXFSOG-UHFFFAOYSA-N 303.211 2.889 30 50 DFEA CC1(C)[C@H]2CN(/C(O)=N/CC[C@@H]3COc4ccccc4O3)C[C@H]21 330082885 QHEJRSCTALLBEX-MCIONIFRSA-N 316.401 2.718 30 50 DFEA CC[C@@](C)(O)c1cn(Cc2ccc(C#N)c3ccccc23)nn1 2325772761 BZYKQSBIBZNCCG-GOSISDBHSA-N 306.369 2.969 30 50 DFEA C#CCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1 6743158 PSEHFWDCFIYJCW-UHFFFAOYSA-N 308.337 2.909 30 50 DFEA C=CCc1cc(CN2[C@H]3CC[C@@H]2CC(=O)N(C)C3)ccc1OC 67947504 HAKOVXINXIQWTO-SJORKVTESA-N 314.429 2.619 30 50 DFEA Cc1c(NC(=O)c2cccc(C#N)c2)cccc1C(=O)N(C)C 826789971 ZZAOIQLWBOYRIT-UHFFFAOYSA-N 307.353 2.821 30 50 DFEA N#Cc1ccc(NC[C@H](c2cccnc2)N2CCCCC2)nc1 826785259 NJVXVKPUKLYGOR-QGZVFWFLSA-N 307.401 2.987 30 50 DFEA Cc1ccc(CN2CCN(/N=C\c3cccc(O)c3)CC2)cc1 19773151 FMRZXRRITULOQF-ZHZULCJRSA-N 309.413 2.852 30 50 DFEA COc1cc(NS(=O)(=O)C2=CCCCC2)c(F)cc1C#N 864091000 JCNWZLYJSZLTAG-UHFFFAOYSA-N 310.350 2.906 30 50 DFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(CCC#N)CC3)n[nH]c21 1875293845 FERBUIVJOKSCLE-NEPJUHHUSA-N 316.405 2.588 30 50 DFEA C#CCCC1(CCC(=O)N2CCO[C@@H](c3ccco3)C2)N=N1 888096008 GSLUWJUQADKDKP-CQSZACIVSA-N 301.346 2.535 30 50 DFEA N#Cc1cnc(Sc2nc(-c3ccncc3)n[nH]2)c(Cl)c1 1775986314 SYGOMSGSSOXORX-UHFFFAOYSA-N 314.761 2.938 30 50 DFEA C=CCN(CC=C)C(=O)C1CCN(C(=O)c2ccccc2)CC1 9340609 ITUJWOUFZULWMC-UHFFFAOYSA-N 312.413 2.739 30 50 DFEA O=[N+]([O-])c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2O)c(O)c1 100456781 IFMFRKOABPCSRY-VGOFMYFVSA-N 303.230 2.665 30 50 DFEA C[C@H](c1nccs1)N(C)C(=O)c1ccc(C#CC(C)(C)O)o1 65384328 YLEKLPGDVOCXRT-LLVKDONJSA-N 318.398 2.692 30 50 DFEA CCCn1cc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C)c2C)cn1 328612062 NUCVQKQNYDYQKW-ZFWWWQNUSA-N 317.393 2.701 30 50 DFEA N#Cc1cccc([C@@H]2CN(C(=O)c3ocnc3C3CC3)CCO2)c1 367719503 HZCHNBXVLNURQF-HNNXBMFYSA-N 323.352 2.637 30 50 DFEA C=CCC[C@H](NC(=O)CCc1cc(Cl)cs1)C(=O)O 262828053 FPEHPMQMSTVNHD-NSHDSACASA-N 301.795 2.870 30 50 DFEA CC[C@H](C)Oc1ccccc1CN1CCn2nc(C#N)cc2C1 822645477 OSEGDJPYWGMQNE-AWEZNQCLSA-N 310.401 2.948 30 50 DFEA C#C[C@@H](NC(=O)c1ccc(SC(C)C)cc1)[C@@H]1CCOC1 170600957 AFRLOZVBDPVXNR-GDBMZVCRSA-N 303.427 2.955 30 50 DFEA Cc1nsc(NC[C@H]2CCN(CC(F)(F)F)C2)c1C#N 225817750 VKEUFVHXZODXJH-SECBINFHSA-N 304.341 2.619 30 50 DFEA C[C@@H](NC(=O)c1c[nH]nc1C1CCOCC1)c1ccc(C#N)cc1 888075981 LMINSSSLUMYRAH-GFCCVEGCSA-N 324.384 2.666 30 50 DFEA C=CCSc1nnc(-c2ccccc2NC(=O)CC)c(O)n1 8642570 TWKFBSXEEYUQQR-UHFFFAOYSA-N 316.386 2.871 30 50 DFEA C=CCn1cc(CNCc2ccc3c(c2)OCCCO3)c(C)n1 55053857 ODMNGNYFTAFTKV-UHFFFAOYSA-N 313.401 2.829 30 50 DFEA N#Cc1ccc(-n2cccc2CN2[C@H]3CC[C@@H]2CCNC3)cc1 65372378 HTVQSRAHVIIHMG-MSOLQXFVSA-N 306.413 2.675 30 50 DFEA COCCN(Cc1ccccc1Cl)C(=O)c1cc(C#N)c[nH]1 215213383 PJDUDZIAISPBJQ-UHFFFAOYSA-N 317.776 2.829 30 50 DFEA CCC#CCN1CCCN(C(=O)c2cc(F)ccc2C)CC1 1704356807 LGXIVABWBXFKCX-UHFFFAOYSA-N 302.393 2.695 30 50 DFEA O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C\c1ccc(O)cc1 453356 DPHSZTWOQXSNCA-NTEUORMPSA-N 310.265 2.645 30 50 DFEA N#C[C@H]1CCCC[C@H]1NC(=O)Nc1cccc2nsnc12 861602855 RVXUSNDRDUPDLY-NXEZZACHSA-N 301.375 2.895 30 50 DFEA COc1ccc2c(c1)CN(C(=O)[C@H]1CO1)[C@H](c1ccccc1)C2 1875372478 GVCDBHHZLQQKLZ-ZWKOTPCHSA-N 309.365 2.720 30 50 DFEA C#C[C@](C)(CC)NS(=O)(=O)c1cc(C(C)C)ccc1OC 4722309 ACESRHZISQMHAI-MRXNPFEDSA-N 309.431 2.899 30 50 DFEA CC(=O)/C(=N\Nc1ccccc1)S(=O)(=O)c1ccc(C)cc1 3123170 BUVCHNHXDDGMDL-FBMGVBCBSA-N 316.382 2.783 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc2c([nH]c1=O)CCCC2 65508091 OXORVLLCSXSLSU-UKRRQHHQSA-N 312.413 2.989 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3cccc(F)c3C#N)C2)n1 328610368 HMHDXNZWZMWIEO-LBPRGKRZSA-N 313.336 2.953 30 50 DFEA COc1ccnc(/N=C\NOCc2ccc(Cl)cc2)c1C#N 13136354 LSGZNFYSHVXPEG-UHFFFAOYSA-N 316.748 2.996 30 50 DFEA Cc1cnn(Cc2ccccc2F)c1NC(=O)c1cc(C#N)c[nH]1 183837393 MXLBMVUSGZCNKI-UHFFFAOYSA-N 323.331 2.831 30 50 DFEA COCCCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1 170913806 JUYFVKXRTVLJCS-UHFFFAOYSA-N 305.300 2.738 30 50 DFEA N#Cc1cc(F)ccc1N1CCC[C@H](OC(=O)c2cocn2)C1 170608674 HCLQPSSYCFOZSG-ZDUSSCGKSA-N 315.304 2.511 30 50 DFEA C/N=C(/O)[C@@H]1CCCN(C(O)=Nc2c(C)noc2C2CC2)C1 329822840 ZFZIUYWPVHVOQJ-LLVKDONJSA-N 306.366 2.704 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc(OC(F)F)nc2)N=N1 952882316 UIZPZHWKAXNHEL-UHFFFAOYSA-N 308.288 2.977 30 50 DFEA C=CC[C@@H](C(=O)N[C@@H]1CCC[C@@H]1Cn1ccnn1)c1ccccc1 1775985226 WSLARQSLJLMHPT-KZNAEPCWSA-N 324.428 2.923 30 50 DFEA C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=S 386502 NUGOGAUJLINRBD-HZMBPMFUSA-N 311.410 2.769 30 50 DFEA biogenic C=CCn1cc(CNCc2sc(COC)nc2C)c(C)n1 55393518 PENLMSUQFGWQBQ-UHFFFAOYSA-N 306.435 2.579 30 50 DFEA O=C(C#Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 6615857 LSFHFMLMYSJWPB-UHFFFAOYSA-N 308.356 2.526 30 50 DFEA N#CCOc1ccc(CC(=O)OCc2cc(F)ncc2F)cc1 241383301 MUCCVYQMHBPKDE-UHFFFAOYSA-N 318.279 2.548 30 50 DFEA C[C@H]1CCCN1Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169972140 YVGVXWIAMMZCBI-AWEZNQCLSA-N 301.239 2.970 30 50 DFEA in-vitro Cc1cc(S(=O)(=O)N(C)[C@@](C)(C#N)C2CC2)cc(C)c1F 194813890 AJWDZLQBNKKAEF-HNNXBMFYSA-N 310.394 2.755 30 50 DFEA NC1=C(c2nc3ccccc3s2)C(=O)CN1Cc1ccco1 13548295 WHAMGDJGAMPYQD-UHFFFAOYSA-N 311.366 2.602 30 50 DFEA CC1(C)OB(c2cc(C(F)(F)F)ccc2C=O)OC1(C)C 208396051 SXGHUSPRZSUDTF-UHFFFAOYSA-N 300.085 2.817 30 50 DFEA CC(C)n1cnc(C(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)c1 328587953 LHBAGDACBXABEF-NVXWUHKLSA-N 316.405 2.531 30 50 DFEA CC1=CCCN(C(=O)[C@H]2CCCN2C(O)=Nc2ccccc2)C1 328587670 FBKXETYTDRFVPH-MRXNPFEDSA-N 313.401 2.875 30 50 DFEA Cc1cccc(NC[C@@H]2CCN(c3snc(C)c3C#N)C2)n1 283425495 BEACFLXJVYADJG-ZDUSSCGKSA-N 313.430 2.965 30 50 DFEA CC1(C)OB(c2cnc3cc([Si](C)(C)C)oc3c2)OC1(C)C 169794217 IDKZKDBOSLDGQN-UHFFFAOYSA-N 317.270 2.672 30 50 DFEA in-vitro C=C(C)CNc1ccc(C(=O)NCC[C@H]2CCCCN2C)cn1 12439090 GWKXFYKIIMXZHC-MRXNPFEDSA-N 316.449 2.674 30 50 DFEA CN1C(=NCc2ccccc2)NC[C@H]1C(F)(F)C(F)(F)F 1875278879 ROOMCDDDNQFZQF-JTQLQIEISA-N 307.266 2.644 30 50 DFEA Cc1cccc(OCC(=O)O/N=C(\N)c2ccccc2Cl)c1 4954357 QFYDUIFCKSGDKE-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C[C@@H](C#N)CCC#N 229516973 YLHRFYKKXHLFTC-OLZOCXBDSA-N 305.813 2.962 30 50 DFEA Cc1c(C#N)c(N2CC[S@](=O)C[C@@H](C)C2)nc2ccccc12 295105931 USEYVGRZHRSCAF-YTEVENLXSA-N 313.426 2.620 30 50 DFEA C#Cc1cccc(CNCc2cc(OC)ccc2OCOC)c1 585086724 DPRCCUYJHHVFED-UHFFFAOYSA-N 311.381 2.949 30 50 DFEA COc1ccccc1/C=N/n1c(S)nnc1-c1ccncc1 1294141 WEQCGEJPIJOVGF-LICLKQGHSA-N 311.370 2.520 30 50 DFEA Cn1cc([C@H]2OCCC[C@@H]2/N=C(/O)CCc2ccoc2)cn1 328630900 QKVWPFLHVYQZGV-GOEBONIOSA-N 303.362 2.823 30 50 DFEA N#CC[C@@H](O)CSc1nc(C2CC2)n(-c2ccccc2)n1 253426265 RPPQNFQVFPBBBY-CYBMUJFWSA-N 300.387 2.511 30 50 DFEA C#CCCC1(CCC(=O)N2CCC(CN3CCCC3)CC2)N=N1 952883760 ZNOOXGLZODHAAP-UHFFFAOYSA-N 316.449 2.677 30 50 DFEA CC(C)CN(CC#C[C@H](CO)NCc1ccccc1)CC(C)C 2199444 POXNNRIKOHTPIC-HXUWFJFHSA-N 316.489 2.755 30 50 DFEA Cc1sc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C#N)c1C 4144480 NUDROFHQXMCQBN-MNOVXSKESA-N 304.371 2.842 30 50 DFEA CCOC(=O)[C@H]1CCCN(CCCOc2ccc(C#N)cc2)C1 6703788 AESJBTKAGMGRMF-INIZCTEOSA-N 316.401 2.602 30 50 DFEA N#Cc1cc2c(nc1N1CCO[C@H](C(F)(F)F)C1)CCCC2 71767882 PFFJNGPTTJAUKD-ZDUSSCGKSA-N 311.307 2.600 30 50 DFEA CCCc1ncc(N=C(O)C2(/N=C(/O)OC)CCCC2)cn1 328589280 JWUGEWMQQDRAIK-UHFFFAOYSA-N 306.366 2.890 30 50 DFEA CC1(C)OB(C2CCN(C(=O)c3ccco3)CC2)OC1(C)C 228893849 MIPNVDCFUZEXRZ-UHFFFAOYSA-N 305.183 2.978 30 50 DFEA C/C(=N\OCCCN(CC(F)(F)F)C(C)C)c1cnn(C)c1 170609033 XVSWACIEERNNMU-XDHOZWIPSA-N 320.359 2.824 30 50 DFEA Cn1ncc(Cl)c1CN1CCO[C@@H](c2cccc(C#N)c2)C1 328599012 PSEPRDSQRMPTOL-MRXNPFEDSA-N 316.792 2.519 30 50 DFEA N#Cc1ccc(N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)nc1 129295475 RJVSUAFQGGXUCO-IUODEOHRSA-N 301.296 2.544 30 50 DFEA C#C[C@H](NC(=O)Nc1ccc2c(c1)CCC(=O)N2C)C(C)(C)C 857761691 CZPGKNNVSJPXLD-HNNXBMFYSA-N 313.401 2.765 30 50 DFEA Cn1cc(C[N@]2C[C@@H]2COc2c(C#N)ccc3ccccc23)cn1 1875378342 AHXBJCRJOHSPSZ-UZUQRXQVSA-N 318.380 2.708 30 50 DFEA O=S1(=O)CCCC[C@@H]1/C(O)=N/CCc1cccc2[nH]ccc12 328659432 STEGMLTWCGQAAT-OAHLLOKOSA-N 320.414 2.634 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1c(C)noc1C 328630644 QBRTVQFASHWBRF-IUODEOHRSA-N 318.377 2.742 30 50 DFEA CCOc1cc(C=NNC(=S)NC2CCCCC2)ccc1O 245204228 CWOMOQNROQZPFC-UHFFFAOYSA-N 321.446 2.922 30 50 DFEA C/C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N\O 100022509 MUJBXBDSNZJSNY-DYGKOUCMSA-N 310.353 2.661 30 50 DFEA C#CCOc1ccc(/C=C2\SC(=O)N(CC)C2=O)cc1OC 2828257 JBKJPRREAHKDFY-UVTDQMKNSA-N 317.366 2.763 30 50 DFEA Cc1c(C(=O)/C=C/c2ccccc2)[n+](=O)c2ccccc2n1O 106120919 LDDSKWFBAFJHJV-VAWYXSNFSA-N 307.329 2.998 30 50 DFEA in-vitro C#CCCC1(CCNC(=O)c2cnc([C@H]3CCCO3)s2)N=N1 2325887424 QAFBTFOOIRIXIY-LLVKDONJSA-N 318.402 2.690 30 50 DFEA N#C[C@@H]1CCC[C@H](NC[C@@H](c2ccccc2)N2CCOCC2)C1 248898646 UFTYNIFGLBXPIU-NEWSRXKRSA-N 313.445 2.732 30 50 DFEA COc1cccc(-c2cc(-c3cnn(C)c3C)c(C#N)c(N)n2)c1 67691585 IBUCNLSIRODUHM-UHFFFAOYSA-N 319.368 2.920 30 50 DFEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)[C@@H]1CC=CCC1 328635102 NEPZGMQJIZIEKT-RDBSUJKOSA-N 304.369 2.706 30 50 DFEA Cn1nccc1[C@@H]1CCCCN1Cc1cnc2ccc(C#N)cn12 367047269 HGEISKOPEQOTPD-KRWDZBQOSA-N 320.400 2.667 30 50 DFEA CCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(OC)c(C#N)c1 96152085 GCIPAVNCKDDQRR-HNNXBMFYSA-N 317.389 2.990 30 50 DFEA N#CC1CN(C(=O)[C@H](Cc2ccc(O)cc2)c2ccccc2)C1 1772704612 OEOYHRQIOBHGDM-GOSISDBHSA-N 306.365 2.700 30 50 DFEA C=CCn1nnnc1SCc1nnc(-c2ccc(C)cc2)o1 11692902 LXBOWDJQCDLTLM-UHFFFAOYSA-N 314.374 2.510 30 50 DFEA N#Cc1cc(Br)ccc1N1CC(n2cccn2)C1 363670011 GAYSWHOWZBMAOK-UHFFFAOYSA-N 303.163 2.579 30 50 DFEA CCC1(CC)C(=O)N(C)/C(=N/Cc2ccc(OC)cc2)N=C1O 2462122 IJGXQGWCUOUXHZ-UHFFFAOYSA-N 317.389 2.786 30 50 DFEA biogenic N#Cc1ccccc1OCCN1CCC[C@@H]1[C@H]1CCCC[C@H]1O 281574260 ZGEMUOAQINGELQ-KZNAEPCWSA-N 314.429 2.953 30 50 DFEA N#Cc1cc(NC(=O)N2CCC[C@H](N3CCCC3)C2)ccc1F 368979873 XFBJWDMUDRYVBY-HNNXBMFYSA-N 316.380 2.789 30 50 DFEA N#Cc1ccnc(NS(=O)(=O)c2cc(F)ccc2Cl)c1 170608331 DVMBHOPKLCQPAJ-UHFFFAOYSA-N 311.725 2.547 30 50 DFEA COc1ccc(-c2nnc(S)n2/N=C/c2cccnc2)cc1 5911008 KIBUUOISMMRHMX-LICLKQGHSA-N 311.370 2.520 30 50 DFEA C=CCn1c(N/N=C/c2ccccc2O)nc2ccccc2c1=O 4737672 VNGQSOBOJTUTIY-XDHOZWIPSA-N 320.352 2.734 30 50 DFEA C#CCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 6746761 VNZQDXIMACUXGE-UHFFFAOYSA-N 314.429 2.738 30 50 DFEA COc1ccc(CSc2nc3c(c(C)c2C#N)CCC3)nn1 252490831 LCLAIDAQPOTZOU-UHFFFAOYSA-N 312.398 2.841 30 50 DFEA Cc1cc(NC(=O)[C@@H]2C[C@@]23CCc2ccccc23)n(CCC#N)n1 253426203 GCIOCOWODOTFEU-QFBILLFUSA-N 320.396 2.948 30 50 DFEA COc1ncc(CN2C[C@@H](C#N)[C@H](c3ccccc3)C2)c(C)n1 366576518 ZTWJSYUICFXIPM-WBVHZDCISA-N 308.385 2.533 30 50 DFEA N#Cc1cc2c(nc1NC[C@H]1CC(=O)Nc3ccccc31)CCC2 364829616 CPQCQYVQODRGPN-CQSZACIVSA-N 318.380 2.980 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(C#N)cc1 284524522 FCDSCARZXYCHDS-KZNAEPCWSA-N 300.402 2.574 30 50 DFEA CC(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H]1c1ccc(C)o1 91906725 GDNWJWMGHLQXGS-QZTJIDSGSA-N 323.396 2.564 30 50 DFEA CC(C)(C)n1cnc(C(=O)N(CCC#N)c2ccc(F)cc2)n1 584874597 MGDACBCFJCRBKW-UHFFFAOYSA-N 315.352 2.733 30 50 DFEA Cc1cc(C)cc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c1 18161859 JGHJYHZVEREZEL-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA COc1ccc(C#N)cc1CN1CCCC[C@@H]1c1n[nH]c(C)n1 408473374 ZDKVNTQVWXMCSQ-OAHLLOKOSA-N 311.389 2.721 30 50 DFEA CC[C@@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1 2737458 YTXCOFDSTCZBBT-SECBINFHSA-N 306.387 2.938 30 50 DFEA COCCN(Cc1cccs1)Cc1ccc(C#CCO)s1 55226017 XQBQKPQJGLHHFZ-UHFFFAOYSA-N 321.467 2.802 30 50 DFEA N#CCCN(c1ccc(F)cc1)S(=O)(=O)c1cccs1 171802561 QXNWPQFDRQEETJ-UHFFFAOYSA-N 310.375 2.996 30 50 DFEA Cc1n[nH]c(=S)n(/N=C/c2cc(Cl)ccc2Cl)c1=O 121555 OQLYXTXUVIJGNI-LHHJGKSTSA-N 315.185 2.798 30 50 DFEA CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O 12731192 CJSTXIHKKPOTLD-BMRADRMJSA-N 319.382 2.859 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(O)c1 19638470 BUXIZLPATVWBAI-MRXNPFEDSA-N 313.353 2.533 30 50 DFEA CN(Cc1cc(-c2ccc(F)cc2)no1)c1cnc(C#N)cn1 1776003781 ALIIFVITFCFNMO-UHFFFAOYSA-N 309.304 2.779 30 50 DFEA Cn1nccc1[C@H]1CCCCN1Cc1cnc2ccc(C#N)cn12 367047270 HGEISKOPEQOTPD-QGZVFWFLSA-N 320.400 2.667 30 50 DFEA CN1CC[C@H]2CN(Cc3ccc(-c4ccccc4C#N)o3)C[C@H]21 77427895 HAMNXSBTZYRKNU-MAUKXSAKSA-N 307.397 2.954 30 50 DFEA C[C@@](NCc1cccc(C#N)c1)(C(N)=O)c1cccc(Cl)c1 177404601 ANNBYCWFEPYCNC-KRWDZBQOSA-N 313.788 2.702 30 50 DFEA NS(=O)(=O)c1ccc(N=Cc2ccc3c(c2)CCC3)cc1 254853740 JFROGSQZZNCYAX-UHFFFAOYSA-N 300.383 2.573 30 50 DFEA C=CCC(O)(CC=C)[C@H](C)NS(=O)(=O)c1ccccc1C 670441502 XBNKJQGFNDGNDO-AWEZNQCLSA-N 309.431 2.545 30 50 DFEA Cc1noc([C@@H]2CC[C@H](CNc3ncc(C#N)cc3Cl)O2)n1 275472980 UUNQCLPJCAERRG-PWSUYJOCSA-N 319.752 2.630 30 50 DFEA CC(C)(C)NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745752 BZMCBGPLSXEWGG-UHFFFAOYSA-N 318.226 2.906 30 50 DFEA in-vitro O/C(=N/CCc1ccsc1)N[C@H]1CCOC2(CCOCC2)C1 328759883 WSPGAZZBWZYCSU-AWEZNQCLSA-N 324.446 2.522 30 50 DFEA CCCCCCCCCCOC(=O)C[n+]1ccc(C(N)=O)cc1 100857520 IPWPISJYOBATQU-UHFFFAOYSA-O 321.441 2.757 30 50 DFEA COC(=O)[C@]1(C)CN(C(O)=Nc2c(F)cccc2OC)C[C@H]1C 330392810 HGFWNGBLXMFVSJ-QLJPJBMISA-N 324.352 2.511 30 50 DFEA COc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1 1390008 LRIIVXZUYRATHT-UHFFFAOYSA-N 321.380 2.529 30 50 DFEA COc1nccc(N2CCO[C@@H](c3ccc(F)cc3)C2)c1C#N 71551717 KKIHEGQJGZNHMT-MRXNPFEDSA-N 313.332 2.679 30 50 DFEA N#Cc1nccnc1N1CCC[C@@H](C(=O)c2ccc(F)cc2)C1 265589225 PDOOAJCADMLXOE-CYBMUJFWSA-N 310.332 2.587 30 50 DFEA CCc1nccn1CCCNC(=O)Nc1ccc(C#N)cc1F 96142330 YELXGLHDSBQSPT-UHFFFAOYSA-N 315.352 2.668 30 50 DFEA CNC(=O)c1ccc(CN(C)Cc2ccc(OC)c(C#N)c2)cc1 179189464 XJZBEOJHNZRTAB-UHFFFAOYSA-N 323.396 2.558 30 50 DFEA CN(C)c1ccc([C@H]2CCCN2c2ccc(F)cc2C#N)nn1 591612887 HKXUVAHRMIEVKD-MRXNPFEDSA-N 311.364 2.895 30 50 DFEA N#C[C@]12CCCCC[C@H]1CN(C(=O)c1ccc3nccnc3n1)C2 1875297380 NMCZDRUWYMOCHK-UGSOOPFHSA-N 321.384 2.571 30 50 DFEA N#CCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccccc1 2183034 XBPJWPSNCLFZNX-MRXNPFEDSA-N 322.364 2.882 30 50 DFEA O=C1C2=C/C(=C\NCc3ccccc3)C(=O)N2c2ccccc21 6557590 NWEHENUGHGHLGQ-WYMLVPIESA-N 302.333 2.787 30 50 DFEA C=CCn1nnc(NC(=O)c2sc3ccccc3c2Cl)n1 8991865 UFWVKGMJFQYPNB-UHFFFAOYSA-N 319.777 2.980 30 50 DFEA C#CCN(CC=C)C(=O)CCC(=O)Nc1cc(C)ccc1F 55393229 MQZOAQYUASICEU-UHFFFAOYSA-N 302.349 2.501 30 50 DFEA COc1cc(CN2CC[C@@H](c3nc(C4CC4)no3)C2)ccc1C#N 344870694 DPQFKMPWNOMXNO-OAHLLOKOSA-N 324.384 2.817 30 50 DFEA COc1ccc(C(=O)/C=C(\O)C(=O)NCc2ccccc2)cc1 100330955 VJAKXJYPJVSCBL-BOPFTXTBSA-N 311.337 2.636 30 50 DFEA CCc1cc(C#N)c(NC(=O)[C@H](CC)N2CCCC2=O)s1 331243094 PEUSOWSFUXSXMF-LBPRGKRZSA-N 305.403 2.522 30 50 DFEA C[C@@H](C(=O)O)n1cc(-c2ccccc2C#Cc2ccccc2)nn1 95358562 OYIHJWTZKRTIOC-AWEZNQCLSA-N 317.348 2.991 30 50 DFEA O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CC[C@@H](CO)C1 304291062 MIIKPZDZTYVYGV-GOSISDBHSA-N 320.392 2.933 30 50 DFEA C#CCn1cc(CN(C)Cc2ccc(Br)o2)cn1 170607096 KCJUSYWWAIPDQI-UHFFFAOYSA-N 308.179 2.504 30 50 DFEA C#C[C@](C)(CC)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 4770924 DDOZFQBJLYVUDK-QGZVFWFLSA-N 312.325 2.602 30 50 DFEA N#Cc1cccc([C@H]2CN(C(=O)c3ocnc3C3CC3)CCO2)c1 367719504 HZCHNBXVLNURQF-OAHLLOKOSA-N 323.352 2.637 30 50 DFEA Cc1ccc(CN2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)cc1 378296881 ZWMCZVMPHQWAMU-OXQOHEQNSA-N 317.392 2.841 30 50 DFEA CC(C)c1noc([C@@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)n1 426421348 WJPAGKDBZBGODU-ZDUSSCGKSA-N 313.361 2.760 30 50 DFEA C=CCSc1nc(C)c(Cc2ccc(OC)cc2)c(=O)[nH]1 12653473 YJMAVHIEHOCPDQ-UHFFFAOYSA-N 302.399 2.956 30 50 DFEA CN(C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 405144599 LISQCYXTDYOYRI-UHFFFAOYSA-N 324.617 2.733 30 50 DFEA C=CC[C@@H](C(=O)N(C)C[C@H](O)c1cccnc1)c1ccccc1 952995237 FWMUTJPNVRVQGJ-MSOLQXFVSA-N 310.397 2.933 30 50 DFEA C=CCn1c(SCC(=O)O)nnc1-c1ccc(Cl)cc1 288566 GURVRWFQRRQLHS-UHFFFAOYSA-N 309.778 2.961 30 50 DFEA C=CCn1c(COc2ccccc2C)nnc1SCC(=O)O 2887567 PHBYUCBEUSHEID-UHFFFAOYSA-N 319.386 2.528 30 50 DFEA C[C@@H]1CN(C(=O)N[C@H](CCC#N)c2ccccc2)[C@H](C)CO1 246025794 VNEGLVAUWJSGIC-IIAWOOMASA-N 301.390 2.850 30 50 DFEA OC(=Nc1nnc(CC(F)(F)F)s1)[C@H]1C[C@]12CCOC2 329552237 ASBIRWNFZYWUIH-LDWIPMOCSA-N 307.297 2.658 30 50 DFEA Cc1noc([C@H]2CCN(CC(O)=Nc3cc(F)cc(F)c3)C2)n1 329065690 WHFFEBVJDLAQPC-JTQLQIEISA-N 322.315 2.734 30 50 DFEA C=CCOc1ccccc1CNC(=O)c1cnn2c1CCCC2 126778423 SCXFXYDLUHGJIF-UHFFFAOYSA-N 311.385 2.714 30 50 DFEA C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@H]2O 257356158 GLOZYJRFVSVZDB-SGYMCOKNSA-N 304.430 2.994 30 50 DFEA CCCCCCCCN[C@@H]1C[C@@H](C(=O)O)C[C@@H]1n1ccnn1 1615002029 ASEIZJYCXSRCCX-KFWWJZLASA-N 308.426 2.633 30 50 DFEA C#CCCC1(CCC(=O)Nc2cnn([C@@H]3CCCCO3)c2)N=N1 952879989 CSDCOXUCMUSFSH-HNNXBMFYSA-N 315.377 2.876 30 50 DFEA C#CCCC1(CCN2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)N=N1 2325891784 QZEZCQCCUZWDRR-AWEZNQCLSA-N 320.437 2.893 30 50 DFEA C#CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1 6745987 WCYXWPFOEURUGZ-UHFFFAOYSA-N 311.337 2.968 30 50 DFEA C=CC[C@H](CC)NC(=O)NCCc1cc(F)cc2c1OCOC2 252485571 GZABWCJLNVHUMD-HNNXBMFYSA-N 322.380 2.889 30 50 DFEA COc1ccccc1[C@H](C#N)NC(=O)[C@H]1C[C@H]1c1cccnc1 252474997 QEBNWRXCUUBQDT-JYJNAYRXSA-N 307.353 2.575 30 50 DFEA CCOC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 2575688 XZCXOZHXSNSXCU-VIFPVBQESA-N 302.208 2.784 30 50 DFEA C/N=C(/O)CS[C@H]1CCCN(c2ccccc2OC)C1=O 328587921 KBHPNCIPRNXMPS-ZDUSSCGKSA-N 308.403 2.510 30 50 DFEA OC1=NCC[C@@H](C(O)=Nc2ccccc2O[C@@H]2CCOC2)C1 328703887 YBFHSKIOZJALFS-VXGBXAGGSA-N 304.346 2.809 30 50 DFEA CC(C)c1ccc(/C(O)=N/[C@H](CCO)C2CCOCC2)c(O)c1 331246841 VHAPTCFXXKOJQD-MRXNPFEDSA-N 321.417 2.998 30 50 DFEA N#Cc1ccccc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1 219752111 VDYGEIFTUUGXST-MLHJIOFPSA-N 310.397 2.882 30 50 DFEA O=C1C(=NO)c2ccccc2[N+]1CCOc1ccc(Cl)cc1 343516988 VQDHBCIXENABHS-UHFFFAOYSA-N 316.744 2.909 30 50 DFEA COc1ccc(/C=N/S(=O)(=O)c2ccccc2)c(OC)c1 2577126 ICQSLCBDRUHEMW-LFIBNONCSA-N 305.355 2.512 30 50 DFEA C#CCCC1(CCC(=O)N2CCN(C)C[C@@H]2c2ccccc2)N=N1 952881971 QLFJKIYMBRHRTD-QGZVFWFLSA-N 324.428 2.857 30 50 DFEA COc1ncc(-c2cc(-c3cccc(C)c3)nc(N)c2C#N)cn1 67947535 UUYTZRAAEYFDQC-UHFFFAOYSA-N 317.352 2.977 30 50 DFEA Oc1ccccc1/C=N/n1c(S)nnc1-c1cccs1 4050371 HKQRZWKDKZSSOF-RIYZIHGNSA-N 302.384 2.883 30 50 DFEA Cn1cc(-c2cc(-c3cc(F)cc(F)c3)nc(N)c2C#N)cn1 71764043 PZUXCVXIVXMSNI-UHFFFAOYSA-N 311.295 2.881 30 50 DFEA CO[C@]1(C)C[C@H](/N=C(/O)N2CC[C@H](n3cc(C)cn3)C2)C1(C)C 329543122 FFGSGMPZVQWRSD-GRDNDAEWSA-N 320.437 2.556 30 50 DFEA C[C@H](C(=O)N[C@H](C#N)c1ccc(F)cc1)N1CCCCCC1 331983710 LNNZMOBIVMGXKE-CZUORRHYSA-N 303.381 2.771 30 50 DFEA Cc1ccc(CN2CCN(N=Cc3cccn3C)CC2)c(C)c1 238950281 XLHBGFNIAHRYER-UHFFFAOYSA-N 310.445 2.794 30 50 DFEA CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccco1)O2 245325242 DGFXDEYTTYOKTA-PDUOOLKUSA-N 310.313 2.644 30 50 DFEA CC[C@@H]1C[C@H](NC2CCC(Oc3ncccc3C#N)CC2)CO1 594938359 NQGAOJMPYUDXGR-VUROTCPHSA-N 315.417 2.800 30 50 DFEA C#CCCC1(CCC(=O)NCCN2CCCC[C@@H]2CC)N=N1 952880609 GYBCCFGWVMAFAP-HNNXBMFYSA-N 304.438 2.723 30 50 DFEA CC#CC(=O)N[C@@H](C)[C@H](c1ccccc1Cl)n1cccn1 1875365940 VBNRPQAYSJBDMY-BLLLJJGKSA-N 301.777 2.654 30 50 DFEA Cc1cc(C)n(NC(=O)Nc2cccc(Cl)c2)c(=O)c1C#N 1236196 QFMUUDOIVFXYKF-UHFFFAOYSA-N 316.748 2.766 30 50 DFEA C=CCNCCOc1ccc(I)c(C)c1 4842051 CLQHDTHGPOSTCA-UHFFFAOYSA-N 317.170 2.754 30 50 DFEA N#C[C@@H](NC(=O)c1c[nH]c(=O)c2ccccc12)c1ccccc1F 225539428 HXHOOOBKYSVWTB-MRXNPFEDSA-N 321.311 2.662 30 50 DFEA Cc1cc(N2CC[C@@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)n1 229901448 OOJDNZURKMZMQY-WMLDXEAASA-N 324.428 2.550 30 50 DFEA N#Cc1c(-c2ccc(C(=O)O)cc2)cc(-c2ccc[nH]2)nc1N 71662341 AKTQUADBGMEYFG-UHFFFAOYSA-N 304.309 2.896 30 50 DFEA N#Cc1cncc(Nc2ccc(NC(=O)CC(F)(F)F)cc2)n1 1364178372 MIKTXBNBUJXQJE-UHFFFAOYSA-N 321.262 2.983 30 50 DFEA N#Cc1ccccc1OCC(=O)N(CC(F)(F)F)C1CCC1 175062975 LVPNVPAYULDHSN-UHFFFAOYSA-N 312.291 2.880 30 50 DFEA N#C[C@@H]1CC[C@H](S(=O)(=O)N[C@@H]2CCCc3ccccc32)C1 585079560 KXPJOKQAFKTLHV-IVMMDQJWSA-N 304.415 2.676 30 50 DFEA C=C1CN(C(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)C1 585131005 IXEJHPFCDHGDNR-INIZCTEOSA-N 312.413 2.554 30 50 DFEA Cn1nnc2c(-n3ccnc3-c3cccc(C#N)c3)cccc21 1775983154 SRVUGRYHWBHYEI-UHFFFAOYSA-N 300.325 2.693 30 50 DFEA C=C(C)CN(CC)C(=O)c1cc(COc2ccc(C)nc2)on1 12307914 GYFPCEOJFASTFM-UHFFFAOYSA-N 315.373 2.995 30 50 DFEA Cc1cc(C)c(S(=O)(=O)N/N=C/c2cccc(O)c2)c(C)c1 169904734 HTYLHAYBYUOCIA-LICLKQGHSA-N 318.398 2.630 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H](n3cc(C)cn3)C2)N=N1 952880301 FKKDCSFQWFFFHT-HNNXBMFYSA-N 313.405 2.711 30 50 DFEA O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2o1)[C@H]1CO1 1875372950 QJIHKNORROOJKT-GOEBONIOSA-N 308.337 2.627 30 50 DFEA C=CCOc1ccccc1CN(CC)C(=O)c1ccc(=O)[nH]c1 55211496 MFVWLYCHFRUULG-UHFFFAOYSA-N 312.369 2.602 30 50 DFEA C=C(CSc1nnc(-c2cccs2)n1C)C(=O)OCC 172294366 FZEPLBBKCVJYLV-UHFFFAOYSA-N 309.416 2.755 30 50 DFEA CN/C(=N/Cc1cccc(OC(F)F)c1)NCc1ccco1 253420555 FLJAYWQWFZESCC-UHFFFAOYSA-N 309.316 2.746 30 50 DFEA CCn1nncc1/C(O)=N/[C@@H]1CCCO[C@H]1c1ccc(C)cc1 328902930 HEWIJYVBOUKMGP-ZBFHGGJFSA-N 314.389 2.831 30 50 DFEA O=C1ON=C(c2ccccc2)/C1=C1/NC[C@@H](c2ccccc2)O1 252496272 PEYUAJIUSTYQJO-AQTLKONXSA-N 306.321 2.520 30 50 DFEA CN(Cc1cc(C#N)ccn1)Cc1cc(-c2ccccc2)n[nH]1 299769277 VYVMZIKSRJDDTC-UHFFFAOYSA-N 303.369 2.975 30 50 DFEA CC(C)c1ccc(C#N)c(NCCCN2CCC[C@@H](CO)C2)n1 670434659 SYQXCJSOVSTLMO-OAHLLOKOSA-N 316.449 2.583 30 50 DFEA C=CCc1cc(OC)ccc1OCCN1C[C@H](C)O[C@H](C)C1 13153563 LFLVRTYNIBGBPU-GASCZTMLSA-N 305.418 2.912 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3oc(C)cc3C)C2)n1 328615796 ZJAATSASGXRYAB-CYBMUJFWSA-N 316.361 2.788 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCCC23CCOCC3)N=N1 952881442 NAOCYSLHWXZUBX-AWEZNQCLSA-N 303.406 2.808 30 50 DFEA C[C@H](c1cccc(C#N)c1)N(C)S(=O)(=O)N1CCCCCC1 332397202 YRAXVYCMODEAKW-CQSZACIVSA-N 321.446 2.672 30 50 DFEA Cc1nc(CCN(C)c2oc(-c3cccs3)nc2C#N)no1 227155793 CZXQPWSKMDMSEY-UHFFFAOYSA-N 315.358 2.645 30 50 DFEA Cc1ccc(-n2ccnc2S(=O)(=O)CCCC#N)c(C)c1 195568041 WZHWMLAJCSTMNU-UHFFFAOYSA-N 303.387 2.567 30 50 DFEA CC1(C)C/C(=N\O)[C@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 4785973 RPUNRBFUGUBOBN-CNIAIOPBSA-N 321.377 2.625 30 50 DFEA CCn1cc(CN2CCC(CCn3cccn3)CC2)cc1C#N 77485293 MERWFWSBLLXLPJ-UHFFFAOYSA-N 311.433 2.878 30 50 DFEA N#Cc1cc2c(nc1N1CCO[C@@H](C(F)(F)F)C1)CCCC2 71767884 PFFJNGPTTJAUKD-CYBMUJFWSA-N 311.307 2.600 30 50 DFEA C#CCSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N 19830912 BPFGDSJAQPAOPZ-UHFFFAOYSA-N 306.350 2.505 30 50 DFEA CC(C)C[C@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 100217947 FOQCZPYGTIULFZ-NSHDSACASA-N 321.760 2.605 30 50 DFEA biogenic C=CCC1(OC)CCN(c2cc(CC)nc3ccnn23)CC1 72456804 IWMIOJYYTOVBGB-UHFFFAOYSA-N 300.406 2.853 30 50 DFEA Cc1n[nH]cc1C1CCN(C[C@@H](O)c2ccc(C#N)cc2)CC1 375382365 WEGQCMRNIQQKQX-GOSISDBHSA-N 310.401 2.503 30 50 DFEA CCn1ccnc1[C@H]1CCCN(c2ccnc(OC)c2C#N)C1 95510229 KHQOBWRBDKOTLZ-ZDUSSCGKSA-N 311.389 2.562 30 50 DFEA CC[C@H](CC#N)NC(=O)c1nc(Br)sc1Cl 585089392 JUAODJHRHWDYIX-RXMQYKEDSA-N 322.615 2.981 30 50 DFEA C[C@H]1c2ccc(F)cc2CCN1CC(=O)N[C@](C)(C#N)C1CC1 110607861 HHLYDWUTAKLTLA-KPZWWZAWSA-N 315.392 2.553 30 50 DFEA O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1cccs1 100476747 FIQOICBWHOUEEI-JXMROGBWSA-N 316.294 2.754 30 50 DFEA C#CCOc1ccccc1CCCCC/C(O)=N/S(C)(=O)=O 64858403 REUHFEYPDFRRGJ-UHFFFAOYSA-N 323.414 2.718 30 50 DFEA in-vitro CCc1c(/C(O)=N/[C@H](C)c2nc(C)no2)cnn1C(C)(C)C 330713576 RJVGAOXADZXMJV-SECBINFHSA-N 305.382 2.958 30 50 DFEA COc1ccc(CN[C@H]2CCO[C@@H]2c2cccnc2)cc1C#N 285254741 ZGYXLKITGYLQLL-FUHWJXTLSA-N 309.369 2.582 30 50 DFEA CCN(CC)CC#C[Si](C)(c1ccccc1)c1ccccc1 195789967 QNWMLFOKODNAFN-UHFFFAOYSA-N 307.513 2.764 30 50 DFEA Cc1cccc2c1N(C1CC1)CCN2C(=O)c1c[nH]c(C#N)c1 184720901 YIEREMIFPPSLAV-UHFFFAOYSA-N 306.369 2.824 30 50 DFEA COc1c(O)cc(C(=O)N2CC[C@H](c3ccccc3)C2)cc1C#N 1875322359 QFYCBCAKXZCJKL-AWEZNQCLSA-N 322.364 2.902 30 50 DFEA COc1cc2c(c(OC)c1OC)CN([C@H]1CC[C@H](C#N)C1)CC2 2325803864 HGSPIVFRGWPUTN-JSGCOSHPSA-N 316.401 2.763 30 50 DFEA CC(C)(C)N(CCC#N)C(=O)c1ncccc1Br 240423750 FQNHCZIWHSDESN-UHFFFAOYSA-N 310.195 2.998 30 50 DFEA N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1CCOCC1 1775975270 GJWISAISNWUYAT-UONOGXRCSA-N 313.332 2.793 30 50 DFEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)s1 16994561 XDGOAIZFRAUQCI-OVCLIPMQSA-N 301.400 2.881 30 50 DFEA Cc1c(NC(=O)C(C)(C)C#N)cnn1-c1ccc(F)cc1F 593348098 LLAAWZDDPDRHKN-UHFFFAOYSA-N 304.300 2.947 30 50 DFEA CC#CC(=O)N[C@H](C)[C@@H](c1ccccc1Cl)n1cccn1 1875365943 VBNRPQAYSJBDMY-WBMJQRKESA-N 301.777 2.654 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)C[C@H]2CCCCN2C)N=N1 2325892972 XTKBHGUVSOVASQ-HUUCEWRRSA-N 304.438 2.721 30 50 DFEA COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1 2371810 AKCRAZBIXFVVHR-UHFFFAOYSA-N 300.362 2.585 30 50 DFEA Cc1ccccc1N/C(N)=N/c1nc(-c2ccccc2)cc(=O)[nH]1 20101104 PMCLASDMVKIDKV-UHFFFAOYSA-N 319.368 2.804 30 50 DFEA Nc1nonc1/C(=N\OCc1ccccc1)Nc1ccccc1 22108796 FPVJVQYMVSRLJF-UHFFFAOYSA-N 309.329 2.642 30 50 DFEA COc1cc(C=O)ccc1Oc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 1427048 MAEHFWHBZTXJME-UHFFFAOYSA-N 323.264 2.952 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@@H](C)c2cccnc2)cnn1C 328608734 BDDIFAKYRTVFKY-KNXALSJPSA-N 314.389 2.714 30 50 DFEA C=CCOc1cccc(CN2CC[C@@](CO)(CCC)[C@H](O)C2)c1 1529101822 NDNLTMSHAUXGRK-RTBURBONSA-N 319.445 2.597 30 50 DFEA COc1cc(Br)ccc1CN(C=O)[C@@H](C)CC#N 1875325607 QOTNCNYGUZOWQT-JTQLQIEISA-N 311.179 2.718 30 50 DFEA CN(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1 1247879 XSROXZMCHIDGKF-VCHYOVAHSA-N 324.413 2.577 30 50 DFEA C[C@H](CCCC#C[Si](C)(C)C)OC(=O)CCn1ccnn1 888099744 VWOIYYUYDMBCFP-CQSZACIVSA-N 307.470 2.651 30 50 DFEA N#Cc1cnn2cc(-c3cc(Cl)cc4c3CCNC4)cnc12 2325859403 XZOLTGKWIXGIPZ-UHFFFAOYSA-N 309.760 2.567 30 50 DFEA Cc1cccnc1CN1CCN(c2cc(C)c(C#N)c(C)n2)CC1 2356139774 XDZFMQBYMITPNU-UHFFFAOYSA-N 321.428 2.596 30 50 DFEA OC1([C@](O)(C#CCN2CCCCC2)c2ccccc2)CCCC1 3683891 SBPVPPAJDUYBAV-FQEVSTJZSA-N 313.441 2.669 30 50 DFEA CC(=O)Nc1ccc(F)c(NC(=O)N2CCC(C#N)CC2)c1 96162946 KQEVCNSEDKEOEJ-UHFFFAOYSA-N 304.325 2.552 30 50 DFEA CC(C)CNC(=O)c1cccc(NC(=O)c2cc(C#N)cn2C)c1 952968219 KRELHGRXGSGTOG-UHFFFAOYSA-N 324.384 2.535 30 50 DFEA N#Cc1cc(F)ccc1N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 222119374 NUPDLQBMOYXYOR-SJCJKPOMSA-N 313.376 2.677 30 50 DFEA CC1(C)OB(c2cncc(OCc3ccccc3)c2)OC1(C)C 169747137 NAOLHUUUJHXGFQ-UHFFFAOYSA-N 311.190 2.960 30 50 DFEA in-vitro C=CCOC[C@@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C 1857796606 XZBWELZGYCILFZ-INIZCTEOSA-N 321.417 2.987 30 50 DFEA C#CCCC1(CCC(=O)Nc2c[nH]nc2-c2nccs2)N=N1 2325892136 ARSQRIOOTJZSMI-UHFFFAOYSA-N 314.374 2.827 30 50 DFEA COc1ccccc1-c1cc(-c2cnn(C)c2)c(C#N)c(N)n1 67822057 ZDDJCLDIYUKQAI-UHFFFAOYSA-N 305.341 2.612 30 50 DFEA Cc1noc([C@@H]2CCN(CC(O)=Nc3ccc(F)cc3F)C2)n1 329031998 LOBXOSGJXCNWGH-SNVBAGLBSA-N 322.315 2.734 30 50 DFEA Cn1cc(N=C(O)N2CC(C)(C)[C@@H]2[C@@H]2CCCO2)c(C2CC2)n1 329622813 NNFVHEOPZAKLMD-ZFWWWQNUSA-N 318.421 2.732 30 50 DFEA COCC(=O)Nc1ccc(C)c(NC(=O)c2ccccc2C#N)c1 824313188 BKUFBTPYGIHTLB-UHFFFAOYSA-N 323.352 2.704 30 50 DFEA C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N(C)CC1(CO)CCOCC1)C2 71304165 GCWMZCCBHCZLSD-DNVCBOLYSA-N 321.461 2.616 30 50 DFEA CCN(c1ccc(O)cc1)S(=O)(=O)c1cccc(C)c1C#N 193347571 YJKZOXJJFVBOHK-UHFFFAOYSA-N 316.382 2.788 30 50 DFEA C#Cc1cccc(N(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C(C)C)c1 363333280 DZPDJORNUJUTSU-QZTJIDSGSA-N 307.397 2.947 30 50 DFEA COc1ncc(-c2c(C)c(-c3ccc(C)o3)nc(N)c2C#N)cn1 71761464 TUUXKXXQGMKPKS-UHFFFAOYSA-N 321.340 2.878 30 50 DFEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2cnn(C)c2)CC(=O)O3)C1=O 217837272 ARNGJOUKRPMKHQ-GFCCVEGCSA-N 324.336 2.730 30 50 DFEA biogenic N#CCN(C1CC1)S(=O)(=O)c1ccc2ccccc2c1F 451133608 ZXKOZFLNWAKEJT-UHFFFAOYSA-N 304.346 2.656 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1cc(F)ccc1C#N 284657518 DCRMXSQQUCFYOC-OKZBNKHCSA-N 318.392 2.713 30 50 DFEA C#CC1(O)CCN([C@H](C)c2nc3ccccc3n2C(F)F)CC1 585133802 VZVURJAMBOEVSR-GFCCVEGCSA-N 319.355 2.953 30 50 DFEA C=CCc1cc(C(=O)Nc2ccccc2C(N)=O)ccc1OC 14401776 DEOKNQIQPRQBJD-UHFFFAOYSA-N 310.353 2.775 30 50 DFEA Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC#N)c(=O)c12 132455 XJTBJZYEYUNVDW-UHFFFAOYSA-N 324.365 2.542 30 50 DFEA CCN(CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 170002875 AWJPYMJCXLMPMM-UHFFFAOYSA-N 307.218 2.967 30 50 DFEA C=CCn1c(S)nnc1CSc1nc2ccccc2[nH]1 2539535 AZGMTSGLQVACNP-UHFFFAOYSA-N 303.416 2.921 30 50 DFEA N#C[C@H]1C[C@H]1C(=O)OCc1nc(-c2cccc(Cl)c2)no1 1411271129 CGENWYOEDYHBQE-MWLCHTKSSA-N 303.705 2.593 30 50 DFEA CCC#CCN1CCC(CNC(=O)c2ccccc2OC)CC1 952861248 YRKWCMJNSXSFSV-UHFFFAOYSA-N 314.429 2.550 30 50 DFEA N#Cc1ccc(N2CCC(OC[C@H]3CCOC3)CC2)c(F)c1 302111926 BCFUDCHGEJMYIX-AWEZNQCLSA-N 304.365 2.719 30 50 DFEA N#Cc1nc(N2CCCN(c3nccs3)CC2)ccc1Cl 264404662 KEYQQODBGNUOJA-UHFFFAOYSA-N 319.821 2.780 30 50 DFEA C[C@@H](C(=O)N[C@H](C#N)c1ccc(F)cc1)N1CCCCCC1 331983715 LNNZMOBIVMGXKE-XJKSGUPXSA-N 303.381 2.771 30 50 DFEA C[C@H](NC[C@@H](O)COc1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2 239339026 LPHFHWNPEPROBF-VNDHCKRVSA-N 314.429 2.712 30 50 DFEA N#Cc1cnc(N2CCc3cc(C(F)(F)F)ccc3C2)cn1 599168765 LKIGIZIHHPNSJM-UHFFFAOYSA-N 304.275 2.930 30 50 DFEA N#Cc1cc(C#N)c(SCC(=O)c2ccc(F)cc2)nc1N 19759017 XTBWEGPKFBWDIY-UHFFFAOYSA-N 312.329 2.521 30 50 DFEA N#Cc1ccc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)cc1 803264 XNQXJQHXQLBINZ-UHFFFAOYSA-N 314.326 2.592 30 50 DFEA COc1cc(OC)c(C(=O)Nc2ccccc2C#N)cc1OC 6742691 ODHSOIGTBHEYOR-UHFFFAOYSA-N 312.325 2.836 30 50 DFEA N#Cc1ccc(CN2CC[C@H](OCc3ccncc3)C2)c(F)c1 225519108 IDVDSTQUFMNKLL-KRWDZBQOSA-N 311.360 2.883 30 50 DFEA CCC#CCn1c(=O)n(C(CC)CC)c2ncc(C(=O)O)cc21 55340788 IFODEDNGFIUQKF-UHFFFAOYSA-N 315.373 2.671 30 50 DFEA N#Cc1ccc(S(=O)(=O)CCN2CC[C@H]3CCCC[C@H]32)cc1 230100109 KBFJRHJROKBAMP-NVXWUHKLSA-N 318.442 2.596 30 50 DFEA COc1ccc(-c2nc(SCC3CC3)[nH]c(=O)c2C#N)cc1 123971205 CCENVZTYUUZSHL-UHFFFAOYSA-N 313.382 2.819 30 50 DFEA Cc1nsc(N2CCN([C@@H](C)c3ccccn3)CC2)c1C#N 287036110 WGEHGXPEFZKXEH-ZDUSSCGKSA-N 313.430 2.601 30 50 DFEA Cc1cc(C#N)c(NS(=O)(=O)c2cn(C(C)C)cn2)s1 863948084 DBRJCIVCOIMOIY-UHFFFAOYSA-N 310.404 2.506 30 50 DFEA N#Cc1cc(C(=O)OCc2nc(C(F)(F)F)cs2)c[nH]1 170602588 BDZCJDFUMDFIMU-UHFFFAOYSA-N 301.249 2.719 30 50 DFEA CC#CCNC(=O)Nc1ccc(C(=O)NCCC)c(Cl)c1 189819815 DOJUZDGQWKJBNZ-UHFFFAOYSA-N 307.781 2.625 30 50 DFEA COc1ccc2nc(CCN(C)c3cccc(C#N)n3)[nH]c2c1 1529197238 MLLHZCLLWNCVAI-UHFFFAOYSA-N 307.357 2.517 30 50 DFEA CC1(C)OB(C2=CC[C@@](C)(N3CCOCC3)CC2)OC1(C)C 202527954 AOADNTJNKRGPPE-QGZVFWFLSA-N 307.243 2.819 30 50 DFEA Cc1sc2ncn(/N=C/N(C)C)c(=O)c2c1-c1ccccc1 4184340 QAPNMSIWVDRQDC-VCHYOVAHSA-N 312.398 2.786 30 50 DFEA CC[C@H](C)[C@@H](/N=C(/O)N1CCC(C(=O)OC)CC1)C(F)(F)F 331317397 GFFGNIIVLMFARF-GXSJLCMTSA-N 324.343 2.762 30 50 DFEA Cc1cc(C#N)cc(C)c1C[C@H](NC(=O)OC(C)(C)C)C(=O)O 396135509 IOFCLTJVWAKBIK-AWEZNQCLSA-N 318.373 2.696 30 50 DFEA N#Cc1cccc2nc(NC(=O)C3(c4cccnc4)CCC3)[nH]c12 1875344596 MIAVMGRCCZABAN-UHFFFAOYSA-N 317.352 2.890 30 50 DFEA CC(C)(CCC#N)CNS(=O)(=O)c1ncccc1C(F)F 2325782658 RSJSDJHTVGYRNE-UHFFFAOYSA-N 317.361 2.627 30 50 DFEA C#CCCn1c([C@H]2CCCO2)nnc1N1CCC[C@H]1C(C)C 2325840076 ODEQRZNUMOMACE-LSDHHAIUSA-N 302.422 2.778 30 50 DFEA C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=S 386504 NUGOGAUJLINRBD-IINYFYTJSA-N 311.410 2.769 30 50 DFEA biogenic C=CCNc1ccccc1C(=O)NCc1cn2ccsc2n1 55393058 OVDGDQGDODGUSY-UHFFFAOYSA-N 312.398 2.924 30 50 DFEA Cc1noc([C@H]2CCN(CC(O)=Nc3ccccc3F)C2)n1 329068792 XTHBPFOGIUGXQY-NSHDSACASA-N 304.325 2.595 30 50 DFEA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCOC[C@@H]2C#N)c1 173128384 UDFUGCGVLKNQPS-CABCVRRESA-N 316.401 2.637 30 50 DFEA CC1(C)OB(c2cccc([C@H](O)C(F)(F)F)c2)OC1(C)C 196569999 CDSZJUQQHUHGLH-NSHDSACASA-N 302.101 2.582 30 50 DFEA N#Cc1ccc2nc(N3CCOCC4(CCOCC4)C3)ccc2c1 182360913 YRJILNJGHGGZPE-UHFFFAOYSA-N 323.396 2.740 30 50 DFEA CCOC(=O)CN(C(=O)c1ccc(C#N)cc1C)C(C)(C)C 193834410 ZZXPNVNYNDTHDI-UHFFFAOYSA-N 302.374 2.671 30 50 DFEA O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 136571 QWGSLJQAOOVOLK-NBVRZTHBSA-N 310.357 2.751 30 50 DFEA COc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)ccc1O 2700098 JUVLLJVKQCZFLR-OVCLIPMQSA-N 316.342 2.797 30 50 DFEA C=C(CC)C(=O)N(C)C1CCN(C(=O)c2ccccc2)CC1 952994055 UAMWFEYRNRPHAK-UHFFFAOYSA-N 300.402 2.716 30 50 DFEA Cc1c(CN2CC[S@](=N)(=O)c3ccccc32)cc(C#N)n1C 1875286155 HVUQZARUOBKKBO-QFIPXVFZSA-N 314.414 2.631 30 50 DFEA C=CCn1cc(CN(Cc2ccccn2)C(C)(C)CO)c(C)n1 55324954 ZDKHVYACPKKVGP-UHFFFAOYSA-N 314.433 2.546 30 50 DFEA N#Cc1cncc(N2CCC(C(F)(F)F)(C(F)(F)F)C2)n1 420605761 VQQKVHOVYCIGOQ-UHFFFAOYSA-N 310.201 2.669 30 50 DFEA C[C@@H]1C[C@H](CC/N=C(/O)N2CCC(CC(=N)O)CC2)CCO1 329680306 XUTTZSQUNKDNAV-CHWSQXEVSA-N 311.426 2.743 30 50 DFEA COc1nccc(N=C(O)N2CC=C(c3cccs3)CC2)n1 328588828 RCMXEKRSPYETQX-UHFFFAOYSA-N 316.386 2.882 30 50 DFEA N#Cc1ccc(CN2CCCC[C@H]2CN2CCCC2=O)cc1F 364472727 OPEJMVULXILXLI-INIZCTEOSA-N 315.392 2.674 30 50 DFEA C[C@@H]1CCC[C@](C#N)(NC(=O)c2cc(=O)n(C)c3ccccc23)C1 408005023 RAWCHBYTEXCJTN-YJYMSZOUSA-N 323.396 2.741 30 50 DFEA N#CC1(C#N)[C@H](c2ccco2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3 208159508 BVDKVZYFFOFXQL-MGBSGCIJSA-N 322.324 2.788 30 50 DFEA COc1ccc(Nc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1 5800076 VBSIJDXYHJTRMV-UHFFFAOYSA-N 313.338 2.919 30 50 DFEA CC(C)n1cnc(C(=O)N2CCC[C@@]3(CCCCO3)[C@H]2C#N)c1 328587962 LHBAGDACBXABEF-WBVHZDCISA-N 316.405 2.531 30 50 DFEA Cc1nn(C)cc1/C=C/C(=O)c1cc2cc(F)ccc2oc1=O 390834912 QXENQYSPNKXMAA-HWKANZROSA-N 312.300 2.870 30 50 DFEA C#CC[C@@H](OC(=O)c1nc(-c2cnn(C)c2)oc1C)C(C)(C)C 170602534 LMUBZRUZLFEZGL-CYBMUJFWSA-N 315.373 2.978 30 50 DFEA C[C@@H]1CC(=NC(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)NO1 765371174 CRKZQSQSATUUNN-LLVKDONJSA-N 323.352 2.536 30 50 DFEA CC1(C)C/C(=N\O)[C@@H]([C@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 12384125 RPUNRBFUGUBOBN-CKWOQFDWSA-N 321.377 2.625 30 50 DFEA CC1(C)CN(c2ccnc(C#N)n2)[C@H]1c1nccn1CC1CC1 952895973 ZDBHYSWDERENCX-HNNXBMFYSA-N 308.389 2.542 30 50 DFEA C#CCCC1(CCC(=O)N2CCN3CCC[C@@H]3C23CCC3)N=N1 2325886354 QKXKNOBBILFQHX-OAHLLOKOSA-N 314.433 2.571 30 50 DFEA C#CCCC1(CCC(=O)Nc2c[nH]nc2-c2ccccn2)N=N1 2325892327 JEMDSKUMKBDTMG-UHFFFAOYSA-N 308.345 2.766 30 50 DFEA O=C(C[n+]1ccc(-c2ccccc2)nc1)c1cccc([N+](=O)[O-])c1 3121742 ASRXQIBQPVALET-UHFFFAOYSA-N 320.328 2.827 30 50 DFEA N/C(=N\OC(=O)c1cccc(Br)c1)c1ccccc1 4170089 UDFFTDNEEOMUIJ-UHFFFAOYSA-N 319.158 2.926 30 50 DFEA COC(=O)c1sccc1NC=C1C(=O)CC(C)(C)CC1=O 2543622 SIXPXSCXFXVEQJ-UHFFFAOYSA-N 307.371 2.789 30 50 DFEA C[C@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1 170652279 BLNXXEAAIRNYDH-JSGCOSHPSA-N 310.353 2.868 30 50 DFEA CN1CCN(/N=C/C(Br)=C\c2ccccc2)CC1 19770954 SPGPVJVHLDSDDT-MHMBTURYSA-N 308.223 2.656 30 50 DFEA O/C(=N/CCc1ccsc1)N[C@@H]1CCOC2(CCOCC2)C1 328759884 WSPGAZZBWZYCSU-CQSZACIVSA-N 324.446 2.522 30 50 DFEA C=CC[C@@H](C(=O)NCc1[nH]cc(C)c(=O)c1C)c1ccccc1 952995249 GEEHOFFUXFMGEM-MRXNPFEDSA-N 310.397 2.968 30 50 DFEA C[C@@H](CNC(=O)c1cccc2c(C#N)c[nH]c12)c1ccncc1 1875338542 BBOMUWDMRNEDTK-LBPRGKRZSA-N 304.353 2.968 30 50 DFEA CC(C)Oc1ncccc1N=C(O)N1CCOCC2(CC2)C1 329290671 IKGVRSJABRFTIH-UHFFFAOYSA-N 305.378 2.527 30 50 DFEA CCn1cc(CN2CCC([C@@H](O)CC(C)C)CC2)cc1C#N 77386295 ZJCRDISIGDTBHY-SFHVURJKSA-N 303.450 2.999 30 50 DFEA CCOc1ccc(C#N)cc1NC(=O)[C@@H]1CCn2c(cnc2C)C1 291406286 BVPYGPQOGREXEY-CQSZACIVSA-N 324.384 2.663 30 50 DFEA N#Cc1ccc(N2CCC[C@H](c3nccn3CC3CC3)C2)nc1 82098499 PPYHTRIOLAGSSB-INIZCTEOSA-N 307.401 2.944 30 50 DFEA Cc1ccc(C#N)cc1OC[C@@H](O)CN(C)Cc1ccccc1 305339643 SMQMIOFUGBHKNQ-SFHVURJKSA-N 310.397 2.738 30 50 DFEA C=CC[C@H](C(=O)N(C)[C@@H]1CC[S@](=N)(=O)C1)c1ccccc1 1615606122 RYEKRYKYZWLUKG-WIEQDCTASA-N 306.431 2.624 30 50 DFEA Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1C#N 225575556 MULVDMFBFXNWIK-BLLLJJGKSA-N 315.323 2.852 30 50 DFEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC(C)C 5027762 GRDVGASZPRMLGI-MRXNPFEDSA-N 302.374 2.938 30 50 DFEA Cc1c(Cl)cccc1NC(=O)CCNc1nccnc1C#N 253392915 IYGFDQFVDNLHHO-UHFFFAOYSA-N 315.764 2.751 30 50 DFEA C[C@@H]1CN(C)C[C@H](c2nnc(-c3ccc(C4(C#N)CC4)cc3)o2)O1 888079037 ZGDVNSNSXULCBQ-IUODEOHRSA-N 324.384 2.683 30 50 DFEA C=CCNCCOCCOc1ccc(C)cc1Br 3461840 PYTXKSUAVZHNCR-UHFFFAOYSA-N 314.223 2.929 30 50 DFEA CCOC(=O)c1ccc(N=C(O)[C@@H](C)c2cncnc2)c(O)c1 328592899 LMXKWYHBPUOKGA-JTQLQIEISA-N 315.329 2.751 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccccc3F)C2)n1 328614142 VMDNBADUJOOAFM-LBPRGKRZSA-N 316.336 2.717 30 50 DFEA C#C[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12 601014349 FCFDPOZNSMFWRV-XIKOKIGWSA-N 312.369 2.519 30 50 DFEA C/C(=N\OCCN1CCCCC1)[C@H]1COc2ccccc2O1 12343336 CRHBKGBQUXESLW-SOGDLCAJSA-N 304.390 2.705 30 50 DFEA C=CCN1CCN(C(=O)COc2cccc3ccccc23)CC1 12343748 YWHYSWHXTWKUHS-UHFFFAOYSA-N 310.397 2.549 30 50 DFEA Cc1ncc2c(c1C#N)CCN(c1cnc3ccccc3n1)C2 1857676762 SBWVMCWNJBSLQD-UHFFFAOYSA-N 301.353 2.768 30 50 DFEA Cc1nnc([C@]23CCC[C@H]2CN(c2ccc(C#N)cc2F)C3)o1 912373723 PTVUGMGHFZGHSN-GUYCJALGSA-N 312.348 2.947 30 50 DFEA COc1ccc([C@H]2CC(=O)C=C(NC[C@H]3CCCO3)C2)cc1 169903 YHVQUDWSKWALJV-RDTXWAMCSA-N 301.386 2.794 30 50 DFEA CC(C)NC(=O)Cn1cc(C#N)c2cc(Br)ccc21 613219 WRHXFFOTRWOMMD-UHFFFAOYSA-N 320.190 2.800 30 50 DFEA Cc1cc(N2C[C@@H](c3ccccc3)[C@](F)(CO)C2)c(C#N)cn1 425267677 MBZYLPPLNIPASF-FUHWJXTLSA-N 311.360 2.566 30 50 DFEA CC(C)(C#N)CC(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1 330561890 ILVZPNGTABHEJS-FZMZJTMJSA-N 308.328 2.539 30 50 DFEA O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 13130424 YZDMPADEPFDHAN-WAYWQWQTSA-N 311.293 2.953 30 50 DFEA C#CCCC1(CCC(=O)Nc2nncn2-c2ccccc2)N=N1 2325892654 VSQAYXLSMCZOGU-UHFFFAOYSA-N 308.345 2.562 30 50 DFEA Cc1ccc(C#N)cc1NC(=O)N1CCC(N2CC=CC2)CC1 136850538 AEAXYJHOYANOBH-UHFFFAOYSA-N 310.401 2.735 30 50 DFEA Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C#N)c1C 100926667 PWPPALRPZQVLHT-DJIHRAIXSA-N 316.382 2.698 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/[C@H](C)c2nccs2)cnn1C 328613160 QXNLTMPMNIWVQU-CDMKHQONSA-N 320.418 2.980 30 50 DFEA Cc1cc(NC(=O)[C@@H]2COc3cc(C)c(C)cc32)n(CCC#N)n1 253420818 MGBAEVRFKLIMKX-OAHLLOKOSA-N 324.384 2.837 30 50 DFEA C=CCN1CCC[C@H](N(C)CCc2ccc(OC)c(OC)c2)C1 72132181 WVONRFCSEJQSBC-KRWDZBQOSA-N 318.461 2.829 30 50 DFEA O=C1CCC(c2ccccc2)=C1Cc1nc([C@H]2CCOC2)no1 96136846 QZYNMOXWGKSHAR-ZDUSSCGKSA-N 310.353 2.933 30 50 DFEA O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1 19771476 VKBQZSAOIDUDJG-XMHGGMMESA-N 324.384 2.747 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCN(C)[C@@H]2c2ccccc2)N=N1 952881162 LBBCWMSEQLMRHL-SJLPKXTDSA-N 324.428 2.904 30 50 DFEA N#Cc1cccc(CN2CCC[C@]23CCCN(C2CC2)C3=O)c1 2356163695 NUGOUAPXFGHPGM-LJQANCHMSA-N 309.413 2.678 30 50 DFEA COC(=O)CCC/C(=N\O)c1ccc(Br)cc1 215765578 PEHBOZLIIUCWMP-SDNWHVSQSA-N 300.152 2.971 30 50 DFEA C[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)o1 365183492 IFKSQHDJDMOHEJ-RCWTZXSCSA-N 321.340 2.612 30 50 DFEA N#Cc1cccc(C#N)c1N1CCC[C@](CO)(c2ccccc2)C1 374549504 LNDNUOQBIJMORG-FQEVSTJZSA-N 317.392 2.960 30 50 DFEA COc1ccc(/C=C2/CC/C(=C\C=N\N(C)C)C2=O)cc1OC 585145848 UJYVAEJAXWSTDV-UZJVCJKFSA-N 314.385 2.924 30 50 DFEA C[C@H](CCC#N)Sc1nc2ccccc2c(=O)n1CCCO 252481847 CTUVACXCWUVLIL-GFCCVEGCSA-N 317.414 2.563 30 50 DFEA C#C[C@H]1CC[C@H](N(Cc2c(Cl)cnn2C)C(=O)C=C)CC1 1875389005 YDABIVVOKSPSPG-JOCQHMNTSA-N 305.809 2.780 30 50 DFEA Cc1cc(C#N)nc(N2CC[C@H](COCc3ccccc3)C2)n1 253425717 DSCOSYRQDIFVMB-INIZCTEOSA-N 308.385 2.700 30 50 DFEA N#Cc1ccc(CC(=O)N2CCCC[C@@H]2C2CCOCC2)cc1 2325787122 CRSBUYGYEKDLED-GOSISDBHSA-N 312.413 2.908 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(C#N)s3)C2)n1 328631462 QZHKPACEVKQOLQ-LBPRGKRZSA-N 315.402 2.871 30 50 DFEA C[C@H](c1cccc(C#N)c1)N1CCN(c2ncccc2F)CC1 240894810 IQBQSDWBRCSQCM-CQSZACIVSA-N 310.376 2.976 30 50 DFEA C#CC(CC)(CC)NC(=O)[C@H]1[C@H]2CC[C@@H](C2=C(C)C)[C@H]1C(=O)O 239439013 ZICYFJFBRYHUNY-DARAHFNDSA-N 317.429 2.988 30 50 DFEA COc1ccc(-c2nnc(S)n2N=Cc2ccncc2)cc1 252394324 HBDFELCMSGPKLE-UHFFFAOYSA-N 311.370 2.520 30 50 DFEA CCO[C@@H]1C[C@H](O)C12CCN([C@@H](C)c1cccc(C#N)c1)CC2 187700151 ACTWXTFGLIFAMR-JCGIZDLHSA-N 314.429 2.871 30 50 DFEA COc1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@H](C)C3)o2)cc1 13647113 VKDKSAWGLJXLSQ-TXEJJXNPSA-N 313.357 2.835 30 50 DFEA CNC(=O)[C@@H]1CCC[C@H]1Nc1ccc(Br)cc1C#N 390833814 NLQOVRGEGAGSTB-DGCLKSJQSA-N 322.206 2.647 30 50 DFEA C#CCCC1(CCC(=O)N=c2cc[nH]cc2OC(C)C)N=N1 2325886355 QNVMHBFOUMYMBR-UHFFFAOYSA-N 300.362 2.585 30 50 DFEA Cc1nc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)sc1C 328628374 NRVZCYLLRYQBMF-BXUZGUMPSA-N 320.418 2.728 30 50 DFEA CC(=O)N1CC[C@H](Nc2ccc(C#N)nc2)c2ccc(F)cc2C1 185253363 CEOAWUGKYXOFBO-SFHVURJKSA-N 324.359 2.998 30 50 DFEA C#C[C@H](NC(=O)c1ccc(SC(C)C)cc1)[C@H]1CCOC1 170600958 AFRLOZVBDPVXNR-HOCLYGCPSA-N 303.427 2.955 30 50 DFEA C#CCN1C(=O)S/C(=C/c2ccc(OCC)c(OC)c2)C1=O 1167150 GXOJHZCPZBFNFQ-GXDHUFHOSA-N 317.366 2.763 30 50 DFEA CCc1cc(=O)oc2c(C)c(O)c(C(=O)/C=C/N(C)C)cc12 13685016 SWPVQWUMQJYFQX-VOTSOKGWSA-N 301.342 2.627 30 50 DFEA CO[C@@]1(C)CCCN(C(=O)NCc2ccc(C#N)s2)CC1 422210959 CLRIAJDJUVFQSE-HNNXBMFYSA-N 307.419 2.720 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)C(C3CC3)C3CC3)C2)n1 328611298 LCISDTONIPNOGZ-AWEZNQCLSA-N 316.405 2.701 30 50 DFEA CC(=O)NCc1ccc([C@@H]2CCCN2c2nccc(C)c2C#N)o1 364096781 NJIXZNPBKJYVSS-INIZCTEOSA-N 324.384 2.832 30 50 DFEA CCOC(=O)C1=C(C)/C(=N/Nc2ccc(OC)cc2)N=C1C 100396777 JAHNEDGHRFANSA-CYVLTUHYSA-N 301.346 2.775 30 50 DFEA C#CCOc1ccccc1NC(=O)N(C)CCCN1CCCC1 281880941 GFTBGVUHGGLQRU-UHFFFAOYSA-N 315.417 2.648 30 50 DFEA CC1(C)OB(c2cnn(Cc3cc(F)cc(F)c3)c2)OC1(C)C 217837120 XAVJEGXRLAFPFI-UHFFFAOYSA-N 320.148 2.509 30 50 DFEA N#Cc1ccc(C2(C(=O)N3CCC[C@@H]3[C@@H]3CCC[C@H]3O)CC2)cc1 408463078 FMINGYMFAHSRCT-RCCFBDPRSA-N 324.424 2.742 30 50 DFEA C=C(C)c1nc(C#N)c(N2CCN(c3ccc(OC)cc3)CC2)o1 1775977973 YZYIGOXJJALUED-UHFFFAOYSA-N 324.384 2.915 30 50 DFEA O=C([C@@H]1CO1)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 1875373025 RYQRYRLYTMSXAF-WCQYABFASA-N 303.255 2.501 30 50 DFEA N#CCOc1c(Br)cc(N)cc1Br 36969911 PTEBPFGSEUOCCE-UHFFFAOYSA-N 305.957 2.696 30 50 DFEA in-vitro C#C[C@@](C)(CC)NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1 4770926 DDOZFQBJLYVUDK-KRWDZBQOSA-N 312.325 2.602 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H]3[C@H]2CCCN3CC)N=N1 2325892957 WOJVWUAVCWJQIF-JKSUJKDBSA-N 316.449 2.817 30 50 DFEA CCN(CC)c1cccc(B2OC(C)(C)C(C)(C)O2)c1C=O 170007720 KZWVGFKQSDNFGL-UHFFFAOYSA-N 303.211 2.645 30 50 DFEA COC(=O)C1CCN(c2cccc(Br)c2C#N)CC1 95495733 XSLUWLBWYPMMCH-UHFFFAOYSA-N 323.190 2.710 30 50 DFEA Cc1cc(C#N)ccc1CN1CCC[C@@H]1C[C@H](O)c1cnn(C)c1 776799957 UGPLIAJBYXGRLX-MOPGFXCFSA-N 324.428 2.688 30 50 DFEA C=C(C)CNC(=O)c1coc(COc2ccc(C)cc2OC)n1 12594034 PVXYCBIASYUXIK-UHFFFAOYSA-N 316.357 2.877 30 50 DFEA N#CCCc1ccc(NC(=O)c2c(C(F)(F)F)ncn2O)cc1 2325866142 BKNXFGBGNNNAHN-UHFFFAOYSA-N 324.262 2.848 30 50 DFEA CN1CCC[C@H](CNc2nccnc2C#N)[C@H]1c1cccs1 110627415 IPGBCWNIXGKCEN-DOMZBBRYSA-N 313.430 2.905 30 50 DFEA O/C(=N/[C@@H]1CCc2c[nH]nc2C1)N[C@@H]1CSc2ccccc21 329818429 FRNXWQJFSPZVAQ-BXUZGUMPSA-N 314.414 2.618 30 50 DFEA N#Cc1ccccc1CN1CCCC[C@@H]1CCN1CCCC1=O 72161587 DMVROCIHYKNIHN-GOSISDBHSA-N 311.429 2.925 30 50 DFEA CCn1cc(C2CCN(C(=O)Cc3ccc(C#N)cc3)CC2)cn1 172376996 KJZKEJVSKZQUPD-UHFFFAOYSA-N 322.412 2.723 30 50 DFEA CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N 49545984 WCOCOZVCEAWCMD-UHFFFAOYSA-N 323.834 2.993 30 50 DFEA N#Cc1ccccc1/C=C/c1nc([C@H]2CN3CCC[C@H]3CO2)no1 274140445 YBKILQJAWGRMBK-APPUJDCNSA-N 322.368 2.647 30 50 DFEA Cc1nc(-c2cccc(NC(=O)Cc3ccc(C#N)cc3)c2)n[nH]1 194750227 ISRUUDXKALORTN-UHFFFAOYSA-N 317.352 2.833 30 50 DFEA C[C@@H](C#N)CNC(=O)Nc1ccccc1[S@](=O)C(F)(F)F 1615055745 PRIDVFCDDAJAOX-PPRQPISWSA-N 319.308 2.595 30 50 DFEA Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO 13643576 QRDAPCMJAOQZSU-KQQUZDAGSA-N 314.316 2.579 30 50 DFEA in-vitro C#CCCC1(CCC(=O)N2CC(C)(C)[C@@H]2[C@@H]2CCCO2)N=N1 952880876 JVXFGGFCKWRDRX-ZFWWWQNUSA-N 303.406 2.758 30 50 DFEA N#Cc1ccc(-c2ccncc2)[nH]c1=N[C@H]1CCO[C@H](C2CC2)C1 1875266134 LQKRBVXWGCPBFN-WMZOPIPTSA-N 320.396 2.807 30 50 DFEA CO[C@H](C(=O)N(C)c1cncc(C#N)c1)c1cccc(Cl)c1 2325850344 VHKBYTADSGFSGV-HNNXBMFYSA-N 315.760 2.957 30 50 DFEA Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1O 9361080 JJOFSOYFIWZFQU-CXUHLZMHSA-N 312.354 2.901 30 50 DFEA C[C@@H](c1nccs1)N(C)C(=O)c1ccc(C#CC(C)(C)O)o1 65384327 YLEKLPGDVOCXRT-NSHDSACASA-N 318.398 2.692 30 50 DFEA Cc1c[nH]ccc1=N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328626379 LQPNCSHAHBRSBY-NVXWUHKLSA-N 311.385 2.916 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1nc(C)ccc1O 328626613 FGFFJKPDFURFJX-BXUZGUMPSA-N 316.361 2.678 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(CCc3csc(C)n3)C2)n1 328621782 HXSXBUAXOSDZSO-CQSZACIVSA-N 319.434 2.745 30 50 DFEA N#Cc1nccc(N2CCC[C@@H](c3c[nH]c4ncccc34)C2)n1 603411950 BCWZRGLTJMZHKC-GFCCVEGCSA-N 304.357 2.609 30 50 DFEA C=C[C@](C)(CCOC)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1 242389208 ZVFKQIYBLLGKGV-QGZVFWFLSA-N 318.373 2.708 30 50 DFEA COc1ccc(NC(=O)[C@@H](C#N)C(=O)c2oc(C)cc2C)cc1 175114798 QQBWGIOHQOADRM-AWEZNQCLSA-N 312.325 2.866 30 50 DFEA CN1CCCC[C@@H]1CCN1CCN(c2ccccc2C#N)CC1 268511571 CIMQEORLMCMLIM-GOSISDBHSA-N 312.461 2.555 30 50 DFEA CCOC[C@@H]1CCCN1Cc1ccc(C#CC(C)(C)O)s1 823318456 HNVKYUZYZLYIPX-AWEZNQCLSA-N 307.459 2.871 30 50 DFEA N#Cc1ccncc1NCc1ccccc1CN1CCC[C@@H]1CO 170614935 IZOPXMLSFASPMT-GOSISDBHSA-N 322.412 2.522 30 50 DFEA N#Cc1ccc(F)c(CNC(=O)NCCC[C@H]2CCCCO2)c1 186519853 PCPIACMAWWFCAK-OAHLLOKOSA-N 319.380 2.846 30 50 DFEA CC1(C)OB(c2cccc(NC(=O)c3ccccn3)c2)OC1(C)C 404096216 CJULCRUIZBGNCX-UHFFFAOYSA-N 324.189 2.633 30 50 DFEA CC1(C)CN(c2nc3ncccc3cc2C#N)[C@@H]1[C@@H]1CCCO1 596002378 GBRVCRWVOJNVBP-LSDHHAIUSA-N 308.385 2.895 30 50 DFEA N/C(Cc1ccccc1Cl)=N\OCCO[C@@H]1CCCCO1 192838031 PEYOELVIGKQREF-OAHLLOKOSA-N 312.797 2.715 30 50 DFEA C=CCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21 5685805 PZNGEYNCBKMJJC-UHFFFAOYSA-N 321.336 2.540 30 50 DFEA C=CCc1cc(Cl)ccc1OCCOCCNCCOC 3003473 PXWFRODRXFODDT-UHFFFAOYSA-N 313.825 2.700 30 50 DFEA COc1ccccc1CCOS(=O)(=O)c1ccc(C)cc1 36422192 QHCUWTRWPVJTDN-UHFFFAOYSA-N 306.383 2.952 30 50 DFEA CN(C(C)(C)C#N)S(=O)(=O)c1ccc2ccccc2c1F 585129285 DTSONHARAQCALK-UHFFFAOYSA-N 306.362 2.902 30 50 DFEA CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(Cc2ccc(C#N)cc2)C1 888102919 VCHHHJVRUVHJAC-SJORKVTESA-N 310.401 2.860 30 50 DFEA N#Cc1ccc(-n2nnnc2SC2Cc3ccccc3C2)cc1 2325844022 WRIIPPKOVFQNGG-UHFFFAOYSA-N 319.393 2.793 30 50 DFEA C#CCCC1(CCNC(=O)Cc2ccc3cnccc3c2)N=N1 2325891563 OJGHNIYSXUKACW-UHFFFAOYSA-N 306.369 2.859 30 50 DFEA O=C(O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 4890687 KYBFUYQQXLMPPJ-XSFVSMFZSA-N 323.396 2.537 30 50 DFEA N#C[C@H](C(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2)c1ccccn1 246520073 HSTQUUJONLIZEY-ZNMIVQPWSA-N 320.348 2.833 30 50 DFEA C[C@H](/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1)n1cncn1 328608828 BJVBUKCSAXYKPQ-BPLDGKMQSA-N 300.362 2.573 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3csc(C)n3)C2)n1 328624371 JUTAXCQLUKKKAQ-ZDUSSCGKSA-N 305.407 2.703 30 50 DFEA Cc1ccc(C#N)c(N2CCC[C@@](CO)(c3ccccc3)C2)n1 374588272 VPARSRFVZBHONE-LJQANCHMSA-N 307.397 2.792 30 50 DFEA C[C@@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257345743 HLMXXXIMYKQBGB-XGURWNGZSA-N 304.430 2.850 30 50 DFEA C[C@]1(C#N)CCCN(CC(=O)NCCc2cccc(Cl)c2)C1 670467226 YWBJUDGAGSJKOU-QGZVFWFLSA-N 319.836 2.624 30 50 DFEA CSC[C@H](C)C(=O)N1CC[C@@H](N(C)c2cccc(C#N)c2)C1 585130495 RSOVVCDFCRBXEL-XJKSGUPXSA-N 317.458 2.594 30 50 DFEA Cn1nc2c(c1CNc1cc(C#N)c3ccccc3n1)CCC2 1615571178 GSDVQVVIKSOYSB-UHFFFAOYSA-N 303.369 2.941 30 50 DFEA C#CCN(CC=C)C(=O)CCc1nnc(Cc2cccc(C)c2)o1 12073276 HZYHQEPNQGGSJC-UHFFFAOYSA-N 323.396 2.549 30 50 DFEA C=CCN1CCN(C(=O)[C@H](C)Oc2ccccc2C(C)C)CC1 12383105 QEPGMNZYKNQMFL-INIZCTEOSA-N 316.445 2.908 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)[C@H](C)OCC2CC2)cn1 328619960 GOJLJNAKBMASMT-VBNZEHGJSA-N 321.421 2.895 30 50 DFEA C=C[C@@](C)(CCOC)C(=O)NCc1cccc2nsnc12 952994484 PSUJBNVWSLIXNZ-HNNXBMFYSA-N 305.403 2.536 30 50 DFEA N#Cc1ccc(CC(=O)N2CCCC[C@H]2C2CCOCC2)cc1 2325787123 CRSBUYGYEKDLED-SFHVURJKSA-N 312.413 2.908 30 50 DFEA C=CCn1cc(CNCCn2nc(C)c(CC)c2C)c(C)n1 55324829 TTXSDAWRUBXYNJ-UHFFFAOYSA-N 301.438 2.543 30 50 DFEA Cc1noc([C@H](/N=C(/O)[C@@H](C)n2cccc2)C2CCOCC2)n1 328609527 DSYSXYCVZFQRKN-BXUZGUMPSA-N 318.377 2.865 30 50 DFEA N/C(=N\Cc1ccc(F)cc1Br)NCC1CCC1 170908795 PYZDEWDRZODQFY-UHFFFAOYSA-N 314.202 2.793 30 50 DFEA C[C@](CO)(NC(=O)Cc1ccc(C#N)cc1)C1CCCCC1 189118868 LWVDOGHKRZGFOS-GOSISDBHSA-N 300.402 2.548 30 50 DFEA O=C1Nc2ccc(Br)cc2/C1=N/Nc1ccccn1 15018322 KRZNMNXLKKWEIP-UHFFFAOYSA-N 317.146 2.612 30 50 DFEA C[C@H]1CCCN(c2ccc(C#N)cc2Br)[C@@H]1CN 214287607 BBFYVJYRAQKWOC-IINYFYTJSA-N 308.223 2.884 30 50 DFEA Cn1cc([C@@H](O)C[C@H]2CCCN2Cc2ccc(CC#N)cc2)cn1 784248475 JDODXVDHIKKUCJ-MOPGFXCFSA-N 324.428 2.574 30 50 DFEA Cc1ccnc(N2CCN(c3ncc(C#N)cc3Cl)CC2)c1 153072380 AJBCVAYDOYLKOT-UHFFFAOYSA-N 313.792 2.637 30 50 DFEA COc1cc(C=Nn2cnnc2)ccc1OCCc1ccccc1 8763732 LQDLHXDOXBIFPN-UHFFFAOYSA-N 322.368 2.790 30 50 DFEA Cc1cscc1N/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C 328619512 FYCIOCZNKYOGFG-GXTWGEPZSA-N 320.418 2.955 30 50 DFEA C=CCC[C@@H](NC(=O)N[C@@H]1CCCCNC1=O)c1ccccc1 157649912 CTBNXZKTQDCBMV-HZPDHXFCSA-N 315.417 2.662 30 50 DFEA CO[C@@H]1CC[C@@]2(OC)CCN(Cc3ccc(C#N)cc3)[C@H]2C1 426563286 LTOWYFFQYZHJSA-FGTMMUONSA-N 300.402 2.717 30 50 DFEA CCCN(C(=O)NCc1ccc(C#N)cc1)[C@@H]1CCCC[C@H]1O 534637715 ADYHUQWXHLSZPC-IAGOWNOFSA-N 315.417 2.783 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2C(O)=Nc2cnn(C(C)C)c2)cnn1C 328610584 IOIPIHRJACRVPN-ZFWWWQNUSA-N 317.393 2.872 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Cl)c1 4309830 MKYNESGOBWZPSV-CYBMUJFWSA-N 306.749 2.697 30 50 DFEA C#CCCC1(CCNC(=O)Cc2csc(C3CC3)n2)N=N1 2325887451 SVLXSFADVCQEGQ-UHFFFAOYSA-N 302.403 2.645 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)CSc2ccccc2)c1 4978483 QZTXIVSTDCEPIH-UHFFFAOYSA-N 300.383 2.951 30 50 DFEA N#Cc1ccc([C@H](O)CN2CCOc3cccc(F)c3C2)cc1 374560584 JWVHCFQTALCGEA-QGZVFWFLSA-N 312.344 2.625 30 50 DFEA Cc1c(CN(C)C[C@@H]2CCN(CC(C)C)C2)cc(C#N)n1C 670440833 USIHMTOHPNLPAW-INIZCTEOSA-N 302.466 2.615 30 50 DFEA CC(C)CC(=O)N1CCN(c2nc(C(C)C)ccc2C#N)CC1 670444374 CWHMUPSFSVFDTL-UHFFFAOYSA-N 314.433 2.771 30 50 DFEA CSC[C@@H](C)C(=O)N1CC[C@H](N(C)c2cccc(C#N)c2)C1 585130493 RSOVVCDFCRBXEL-CJNGLKHVSA-N 317.458 2.594 30 50 DFEA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]21 169682310 IQRRMJBELVGXQL-OMNBBPDLSA-N 304.349 2.816 30 50 DFEA C[C@@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)[C@@H]1CO1 1875373291 XRPSCCMTULFPSL-CCKFTAQKSA-N 307.393 2.991 30 50 DFEA O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccncc1 3646872 KEMCODWZXLTKMP-UHFFFAOYSA-N 318.288 2.603 30 50 DFEA CCC[C@H](C#N)N(C)S(=O)(=O)c1cccc(C(=O)CC)c1 225395047 JHXQXMWFIQYQIR-CYBMUJFWSA-N 308.403 2.592 30 50 DFEA Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1 9295597 NJZKUJBYWRXVLE-UHFFFAOYSA-N 323.381 2.869 30 50 DFEA CC(C)(C)C1=C2OC[C@H]3CO[C@@]2(O3)C(C(C)(C)C)=C(O)C1=O 22205624 BFIZDXBBWJZEDW-HUTHGQBESA-N 308.374 2.869 30 50 DFEA Cc1ccsc1/C(O)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328629288 ICSFZSXPTFQBSI-RYUDHWBXSA-N 320.393 2.768 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCN(C)[C@@H]1c1ccccc1 241644534 PRNWPQPDKWEYGS-XMTFNYHQSA-N 314.429 2.529 30 50 DFEA Cc1nc(C(=O)Nc2cccc(OCC(F)F)n2)ccc1C#N 179552064 DYLMACYXMXJGQC-UHFFFAOYSA-N 318.283 2.553 30 50 DFEA C=CCOC(=O)COc1ccc2c(CC)cc(=O)oc2c1C 2984688 LDZTWGHMZRFSSS-UHFFFAOYSA-N 302.326 2.772 30 50 DFEA C[C@]1(C(=O)N[C@@H](C#N)c2cccc(Cl)c2)C[C@H]2CC[C@H]1O2 225403761 FOJXMQZMXNUKJL-CTASWTNQSA-N 304.777 2.978 30 50 DFEA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N[C@@H](C#N)c1ccc(F)cc1F 225576522 QECXVBGZZROAHO-CLAHSXSESA-N 318.327 2.789 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N(C)Cc1scnc1C 281760685 ITLHMTKJYODFKB-OCCSQVGLSA-N 309.435 2.574 30 50 DFEA CCCn1cc(-c2cc(-c3c[nH]cn3)c(C#N)c(N)n2)c(C)n1 71751554 NIONJOCFWCJTRY-UHFFFAOYSA-N 307.361 2.508 30 50 DFEA CN(C)/C(=N\S(=O)(=O)c1ccccc1)c1ccc(F)cc1 84460204 GDYNSYNVRBXFNN-ICFOKQHNSA-N 306.362 2.523 30 50 DFEA C=CCCC(=O)N1CCC(CNC(=O)c2ccccc2)CC1 952960922 KMCYMYJJYUSQKB-UHFFFAOYSA-N 300.402 2.621 30 50 DFEA C=CC[C@@H]1N(C(=O)CCN2CCN(CC)CC2)CCCC1(C)C 408514841 DPTBMDUEMVZKKG-KRWDZBQOSA-N 321.509 2.607 30 50 DFEA CCN(CC#N)C(=O)c1csc(N(C)c2ccccc2)n1 599154859 NPNBOYARPVKGHL-UHFFFAOYSA-N 300.387 2.897 30 50 DFEA C#CCCC1(CCC(=O)N2CC[C@@H](n3cc(Cl)cn3)C2)N=N1 952882539 VEVLWFFNJJSDHG-CYBMUJFWSA-N 319.796 2.666 30 50 DFEA O=C(ON1C(=O)CCC1=O)c1sc2ccccc2c1Cl 615331 VESAIHTZPLOAEY-UHFFFAOYSA-N 309.730 2.776 30 50 DFEA CCOC(=O)c1ccc(NC(=S)N2CCC[C@H](C#N)C2)cc1 4622725 HDXWFQQVRHLVBA-GFCCVEGCSA-N 317.414 2.796 30 50 DFEA O=C1C=Cc2ccccc2/C1=C/NS(=O)(=O)c1cccs1 103979845 AUXKGDNZANYAPX-RAXLEYEMSA-N 317.391 2.663 30 50 DFEA Cc1ccc(S(=O)(=O)OCCOCc2ccccc2)cc1 2167496 HFNFGZWMDNDYNJ-UHFFFAOYSA-N 306.383 2.917 30 50 DFEA biogenic N#Cc1c(N)sc2c1CCN(c1ccc([N+](=O)[O-])cc1)C2 3883782 XHMRMSMFOYNZLE-UHFFFAOYSA-N 300.343 2.673 30 50 DFEA CCC[C@H]1O[C@@]2(C)OC(=N)[C@@](C#N)([C@H]2CCC)C1(C#N)C#N 239173669 OKFIEFGVLZHEAZ-CQJJVWNLSA-N 300.362 2.869 30 50 DFEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2nccnc2c1 828327353 QBGBVVFFLMCGGC-JLHYYAGUSA-N 317.304 2.728 30 50 DFEA COc1cccc(Br)c1/C=N/n1c(C)nnc1C 5886328 LHDXPYVBUINUCB-VGOFMYFVSA-N 309.167 2.548 30 50 DFEA CC(C)(NCc1cc(O)n2ncc(C#N)c2n1)C1CCCCC1 1473425255 CRDPWOUGGYEXOA-UHFFFAOYSA-N 313.405 2.755 30 50 DFEA C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc(O)cc1 20082611 KZZOSYSRCJFDSA-SILNSSARSA-N 309.413 2.934 30 50 DFEA CCOC1CC2(CCN(/C(O)=N/[C@@H]3CCC[C@@H]3/C(O)=N/C)C2)C1 329306570 XYRZWTMWJNNJAS-YRTQGLMCSA-N 323.437 2.546 30 50 DFEA CC(C)Cn1cc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C)c2)cn1 328645931 ZUWOJRKHMZFFAF-LSDHHAIUSA-N 317.393 2.638 30 50 DFEA C#CCOc1ccc(F)cc1NC(=O)N(CC(C)(C)O)C1CC1 189017240 UARNRDBAKFLYQC-UHFFFAOYSA-N 320.364 2.605 30 50 DFEA N#Cc1c(F)cccc1C(=O)N1CCO[C@@H](c2ccco2)C1 190178566 NDKVIRWGSYDZQY-OAHLLOKOSA-N 300.289 2.504 30 50 DFEA N#Cc1cccc(OS(=O)(=O)CC[C@H]2CC2(Cl)Cl)c1 585115891 YHDRSVAMTZDVNY-JTQLQIEISA-N 320.197 2.851 30 50 DFEA Cc1cc(NC(=O)c2ccoc2Br)n(CCC#N)n1 225548161 OTHVDOMFCHTYJY-UHFFFAOYSA-N 323.150 2.713 30 50 DFEA COc1cccc([C@@H]2C[C@@H](O)CN2Cc2ccccc2C#N)c1 225728379 QDIDLWMTRPKQMY-MJGOQNOKSA-N 308.381 2.875 30 50 DFEA OC(=Nc1ccc(F)cn1)N1CCOC[C@H]1c1ccccc1 328588335 CCTFNQHYMMIADX-AWEZNQCLSA-N 301.321 2.840 30 50 DFEA CCn1nncc1/C(O)=N/C1(c2ccc(F)cc2F)CCC1 328965042 RZCCMEGGZVLYLR-UHFFFAOYSA-N 306.316 2.960 30 50 DFEA N#Cc1ccc2c(c1)C[C@H](NC(=O)NC[C@@H]1C[C@H]1c1ccco1)C2 1875392152 PSHFUMYIJIJRNY-GVDBMIGSSA-N 321.380 2.721 30 50 DFEA C=CCCC[C@@H](NC(=O)CCCc1nn[nH]n1)c1ccccc1 899223517 YEAJKEZGCLPHQX-OAHLLOKOSA-N 313.405 2.736 30 50 DFEA C=CCn1c(S)nnc1CSc1ccccc1[N+](=O)[O-] 15923400 VWFIHGWHMXSTAO-UHFFFAOYSA-N 308.388 2.953 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](c2ccnn2C)C(C)C)N=N1 2325885778 QHOXZSJPWBJHEA-AWEZNQCLSA-N 315.421 2.632 30 50 DFEA N#Cc1ccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)cc1 3121744 KJWLQJUJSXBRPD-UHFFFAOYSA-N 300.341 2.791 30 50 DFEA CC1(C)OB(c2ccccc2CN2CCCCC2)OC1(C)C 306897712 USVSTAAEWCJAKC-UHFFFAOYSA-N 301.239 2.972 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@H]1c1cccc(F)c1 225678463 ZTPKKXNAWHZWQN-BBRMVZONSA-N 314.316 2.547 30 50 DFEA CCOC(=O)N1CCN(Cc2ccc(/N=C(\C)O)cc2)CC1 23281880 PJTUWIRMLOTVCP-UHFFFAOYSA-N 305.378 2.569 30 50 DFEA Cc1cc(C)c(S(=O)(=O)N/N=C\c2ccccc2)c(C)c1 37246078 UZISGOKGIUQLLS-BOPFTXTBSA-N 302.399 2.924 30 50 DFEA N#Cc1cc(NCc2nc3ccccc3[nH]2)c([N+](=O)[O-])cc1C#N 4697959 VKYSNFCRAOKPNL-UHFFFAOYSA-N 318.296 2.827 30 50 DFEA Cc1nccc(N=C(O)N2CCC(c3nccs3)CC2)n1 330128409 NOOUVTJJGBMPAC-UHFFFAOYSA-N 303.391 2.667 30 50 DFEA N#Cc1ccc(N2CCC[C@@H](c3nccn3CC3CC3)C2)nc1 82098500 PPYHTRIOLAGSSB-MRXNPFEDSA-N 307.401 2.944 30 50 DFEA CCN(C(=O)[C@H](C)Nc1ccn(CCC#N)n1)C1CCCCC1 192502779 ZPGXLPMDQNFLMV-AWEZNQCLSA-N 317.437 2.778 30 50 DFEA N#Cc1ccc2c(c1)CCC[C@H]2NCc1noc2c1COCC2 1615572495 VGKKQNWOQDUZKT-MRXNPFEDSA-N 309.369 2.786 30 50 DFEA C[C@@H](C#N)C(=O)N1Cc2cnn(-c3ccccc3)c2CC(C)(C)C1 952892241 MAXARNABOUBQKE-AWEZNQCLSA-N 322.412 2.943 30 50 DFEA CC(C)=NNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3 346252 VQCITYXFOFJTJX-UHFFFAOYSA-N 320.418 2.654 30 50 DFEA CN(C)CCN(CC#Cc1ccccc1)CC#Cc1ccccc1 20110108 MRDPNPJCISNXLO-UHFFFAOYSA-N 316.448 2.953 30 50 DFEA C=C(C)[C@@H]1CC=C(COC(=O)c2cc(C(N)=O)cn2C)CC1 121833526 WOLCIEXYSMVVFY-CYBMUJFWSA-N 302.374 2.583 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccc(C#N)cc1 284524531 FCDSCARZXYCHDS-RCCFBDPRSA-N 300.402 2.574 30 50 DFEA CC(C)(C)c1cnc(Sc2nnnn2C2CC2)c(C#N)c1 1875286415 QTQOXICXJYGBHA-UHFFFAOYSA-N 300.391 2.723 30 50 DFEA C[C@@H]1C(=O)/C(=C/N(C)C)C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 1875251997 ARBOYJJIGJQTEQ-XANKABDQSA-N 305.418 2.635 30 50 DFEA C/C(=C\C(=O)c1ccc(Br)cc1)N1CCOCC1 4833286 AJTUDICOUNYLFX-ZHACJKMWSA-N 310.191 2.868 30 50 DFEA C=CCn1cc(CN(CC)Cc2noc(CC(C)C)n2)c(C)n1 55281447 YPFROYIIEHHNEK-UHFFFAOYSA-N 317.437 2.981 30 50 DFEA N#Cc1ccc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)cc1 4085638 OUCJFSOWHZMGPD-INIZCTEOSA-N 306.321 2.730 30 50 DFEA Cn1cncc1/C(O)=N/CCN1CCC2(CCCCC2)CC1 329404392 CIQFYBQCEHTIQI-UHFFFAOYSA-N 304.438 2.771 30 50 DFEA C[C@@H](CC(=O)O)CC(=O)Nc1sc2c(c1C#N)CCCC2 17031344 KSHUBCHOWSZHOE-SECBINFHSA-N 306.387 2.938 30 50 DFEA N#Cc1c[nH]c(C(=O)N2CCn3cccc3[C@H]2c2ccccc2)c1 177753327 QKZGLBYXNZOCDH-GOSISDBHSA-N 316.364 2.933 30 50 DFEA CC(C)c1nc([C@H]2CN(c3ccc(C#N)nc3)C[C@@H]2C2CC2)n[nH]1 1775984792 WMWDKJFLHMOBPX-CVEARBPZSA-N 322.416 2.825 30 50 DFEA N#Cc1cnccc1N1CC[C@](CO)(Cc2ccc(F)cc2)C1 377180533 UHBFOXNNJSPAII-SFHVURJKSA-N 311.360 2.524 30 50 DFEA C[C@]1(O)CCOC[C@@H]1[C@H]1CCCN1c1c(F)cc(C#N)cc1F 284460093 CLDVJXZEYFMOQL-VMGRFDJRSA-N 322.355 2.593 30 50 DFEA C=CCNC(=O)CCN1CCCC[C@H]1c1nc2ccccc2[nH]1 244574895 CTFGZNROJOYJMJ-INIZCTEOSA-N 312.417 2.782 30 50 DFEA C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)SC1=S 1122744 DXJLGJZWWHDLAU-KHPPLWFESA-N 320.370 2.535 30 50 DFEA CCN(C[C@H](C)C#N)C[C@@H](O)c1ccc(Br)cc1 229574673 QOXXMLNTYPTYPT-BXUZGUMPSA-N 311.223 2.964 30 50 DFEA CN(C)C1CCN(c2ccc(Br)c(C#N)c2)CC1 169725820 PZWIOMLHWWTCME-UHFFFAOYSA-N 308.223 2.851 30 50 DFEA CCN1C(=O)N(c2ccc(C#N)cc2)C(=O)[C@@H]1Cc1ccccc1 225452999 NZONLOHAVAHIDP-KRWDZBQOSA-N 319.364 2.958 30 50 DFEA COCc1n[nH]c([C@@H]2CCCCN2Cc2ccccc2C#N)n1 289080161 KLKYOTNLAOKWOS-HNNXBMFYSA-N 311.389 2.550 30 50 DFEA CC[C@H]1C[C@@H](NC2CCC(Oc3ncccc3C#N)CC2)CO1 594938357 NQGAOJMPYUDXGR-GMRIPVOYSA-N 315.417 2.800 30 50 DFEA C=CCn1cc(CN2CCC[C@H](OCc3ccccn3)C2)cn1 1506425892 SLZNFVFJRMILPH-SFHVURJKSA-N 312.417 2.645 30 50 DFEA C=CCNC(=O)/C(=C\c1ccc(C)o1)NC(=O)c1ccccc1 5051049 XYCAYIFROXZXEN-FOWTUZBSSA-N 310.353 2.661 30 50 DFEA CC1(C)CC(NC=C2C(=O)c3ccccc3C2=O)CC(C)(C)N1 100502418 LJPKRTRTFPADMG-UHFFFAOYSA-N 312.413 2.848 30 50 DFEA N#C[C@@H]1CCC[C@H](NC[C@H](c2ccccc2)N2CCOCC2)C1 248898651 UFTYNIFGLBXPIU-NZSAHSFTSA-N 313.445 2.732 30 50 DFEA C[C@@H]1c2ccc(F)cc2CCN1CC(=O)N[C@](C)(C#N)C1CC1 245304954 HHLYDWUTAKLTLA-KZULUSFZSA-N 315.392 2.553 30 50 DFEA C=C[C@@H]1CCN(C(=O)NCCc2nc3ccc(C)c(C)c3[nH]2)C1 534649853 YUHWOSCLRBDCPT-CQSZACIVSA-N 312.417 2.940 30 50 DFEA Cc1occc1C(=O)O[C@@H]1CCCN(c2cc(C#N)ccn2)C1 170611841 RCOMEFJJASWTHW-CQSZACIVSA-N 311.341 2.681 30 50 DFEA COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)N(C)C2(C#N)CCC2)c1 191219367 BDLAONKUYRJCKL-DZGCQCFKSA-N 314.385 2.712 30 50 DFEA C=C(C)C[C@H](C)C(=O)NCCNc1ncnc2sccc12 584908647 YVJJVKJYXYJZCV-NSHDSACASA-N 304.419 2.822 30 50 DFEA CCOc1ccccc1/C=N/NS(=O)(=O)c1ccc(C)cc1 72481 YHQJFAIEDGUQLQ-SFQUDFHCSA-N 318.398 2.706 30 50 DFEA CC1(C)OB(c2ccc(CN3CCCC3)c(F)c2)OC1(C)C 169964896 KVBZUMPCGRRMNI-UHFFFAOYSA-N 305.202 2.721 30 50 DFEA CC1(C)C(c2ccco2)=[N+]([O-])[C@]2(CCCCC/C2=N\O)N1O 4498658 HHBSFVKYGFOQFZ-XYGUXCPDSA-N 307.350 2.553 30 50 DFEA N#Cc1cccnc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 826795753 FUHUQQREUMBVKF-KSSFIOAISA-N 321.384 2.772 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC3(CCCCC3)C2)N=N1 952881865 QKVGDSRDEKWSJA-UHFFFAOYSA-N 303.406 2.904 30 50 DFEA Cc1cc(C)c(S(=O)(=O)ONC(=O)OC(C)(C)C)c(C)c1 1615911 WVMDSNGINQNHLN-UHFFFAOYSA-N 315.391 2.757 30 50 DFEA C[C@@H](O)CNC(=O)c1ccc(Sc2ccccc2C#N)cc1 225494379 JJWGTATVDNHMTD-GFCCVEGCSA-N 312.394 2.820 30 50 DFEA C=CCn1cc(CNCCCSc2nnc(C)s2)c(C)n1 55089694 QHNCBHVLGQYJOM-UHFFFAOYSA-N 323.491 2.809 30 50 DFEA N#Cc1cccc(Cl)c1N1CCCN(C(=O)C2CC2)CC1 152843983 YIXYWNHHTUVQLF-UHFFFAOYSA-N 303.793 2.660 30 50 DFEA C=CCO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OC)[C@@H]1OC 43199085 JAIKVKVCRZBFJN-NBZXXOOGSA-N 322.401 2.549 30 50 DFEA CC[C@H](C#N)NC(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F 599236628 DXIGPULDPFKLFA-NQBHXWOUSA-N 312.291 2.587 30 50 DFEA C=CCn1c(=O)c(CN[C@H](C)COC)cc2cc(C)ccc21 14994737 JWZVFWPFPCFWEZ-CQSZACIVSA-N 300.402 2.620 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1cccc(C#N)c1 328637472 VZLDOKYXWKNFOU-GDBMZVCRSA-N 310.357 2.526 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)CCc2cccn2C)N=N1 2325886069 JCYMPDBKVATVPV-CQSZACIVSA-N 300.406 2.818 30 50 DFEA C#CCCC1(CCN2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)N=N1 2325891785 QZEZCQCCUZWDRR-CQSZACIVSA-N 320.437 2.893 30 50 DFEA C=CCn1cc(C(=O)N2c3ccc(Cl)cc3C[C@@H]2C)nn1 1336311714 IGEURGIRGZFARQ-JTQLQIEISA-N 302.765 2.709 30 50 DFEA Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1 203559388 PNSUWULMJBJLLX-UHFFFAOYSA-N 302.158 2.525 30 50 DFEA C=CCn1c(SCC(N)=O)nnc1-c1csc(CCC)c1 6730814 WQNDESYYGRPOGL-UHFFFAOYSA-N 322.459 2.723 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1nc(C)c(C(C)=O)c1C 67676479 DHHXKWNPTLVXPN-MLGOLLRUSA-N 315.417 2.824 30 50 DFEA CN(C)N1C(=O)C[C@@H](c2cccc(F)c2)C2=C1CCCC2=O 1430742 MQOGKQBOROGPQR-ZDUSSCGKSA-N 302.349 2.625 30 50 DFEA Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@@H]2Cc3ccccc32)cn1 328639693 WZLVPHACNOMNRP-RRQGHBQHSA-N 311.385 2.794 30 50 DFEA Cn1ccnc1[C@H](NCc1cc(C#N)cs1)C1CCOCC1 329004305 WWBYAYRHURJMJD-OAHLLOKOSA-N 316.430 2.611 30 50 DFEA CN1CCC(C)(C/N=C(/O)NC2CC(C)(C)NC(C)(C)C2)CC1 329350715 TVXWKMKNLZYRJY-UHFFFAOYSA-N 324.513 2.531 30 50 DFEA CCc1nnc(N2CCC[C@H](c3cn[nH]c3)C2)c(C#N)c1CC 124033543 UXWRIUDMGQPOIH-LBPRGKRZSA-N 310.405 2.580 30 50 DFEA N#Cc1ccnc(N2CCC3(CCC(=O)N(CC4CC4)C3)CC2)c1 91519207 ZYNCKYPWPFYXIE-UHFFFAOYSA-N 324.428 2.572 30 50 DFEA COc1cc(=O)n(CCCC(C)(C)C#N)cc1Br 120600942 AKUKVAPXMZDYKJ-UHFFFAOYSA-N 313.195 2.949 30 50 DFEA Cc1ccsc1/C=N/n1c(S)nnc1-c1ccncc1 1300570 PLGDSQNTFRUOQS-OVCLIPMQSA-N 301.400 2.881 30 50 DFEA CN(C)c1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1 2544674 GPJCOCLHHWONRW-FRKPEAEDSA-N 315.324 2.534 30 50 DFEA C=CCO/N=C(\CCC)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 13539419 ORFLOUYIJLPLPL-BGARDKSCSA-N 323.389 2.945 30 50 DFEA in-vitro C=C(C)C[C@@H](C)C(=O)N(C)[C@H](C(=O)OC)c1cccc(O)c1 888099812 SFYPQAYCINWYDI-DOMZBBRYSA-N 305.374 2.667 30 50 DFEA N#Cc1cc(Br)cnc1NC[C@H](CC(=O)O)C1CC1 690537294 RXCNXJPZRLJSMR-JTQLQIEISA-N 324.178 2.629 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@H]3C[C@H](N(C)C)CC[C@H]3C2)N=N1 2325886442 YIYWRJKPDVAJQF-ARFHVFGLSA-N 316.449 2.531 30 50 DFEA N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2)CC1 4905382 SOZFFYQRCNJDOU-UHFFFAOYSA-N 308.341 2.793 30 50 DFEA N#Cc1c(NC(=O)c2ccnn2C(F)F)sc2c1CCC2 2775158 VJTNUODVEAXOCY-UHFFFAOYSA-N 308.313 2.952 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCC[C@@H]1[C@@H]1COCC[C@H]1O 253396105 KKHXPZVIOOHKJR-GVDBMIGSSA-N 320.820 2.573 30 50 DFEA Cn1c([C@@H]2CCCN2C/C(O)=N/C2CC2)nc2c1CCCC2 328633168 LURMWJAQWZJOOC-HNNXBMFYSA-N 302.422 2.555 30 50 DFEA N#Cc1cccc(-c2ccc([C@@H](O)CN3CCOCC3)cc2)c1 426471723 UXJBPZNDFXKPEC-IBGZPJMESA-N 308.381 2.591 30 50 DFEA C=CCOc1ccc(CN2CCC(C(N)=O)CC2)cc1CC=C 820505675 RSPYRXHOOPXYSD-UHFFFAOYSA-N 314.429 2.677 30 50 DFEA CO[C@H]1CN(C(C)C)C[C@@H]1Nc1nc(C(C)C)ccc1C#N 952868018 WKQBWHNJCIWCCT-HOTGVXAUSA-N 302.422 2.596 30 50 DFEA N#C[C@@H](C(=O)C(=O)Nc1nccs1)c1ccccc1Cl 5717600 IDKTYFMVOWEMNZ-SECBINFHSA-N 305.746 2.611 30 50 DFEA Cc1ccc(C2=[N+]([O-])[C@]3(CCCCC/C3=N\O)N(O)C2(C)C)o1 17886350 LNZWGXVWXZVQRJ-VAFHRPCXSA-N 321.377 2.861 30 50 DFEA N#Cc1c(C(=O)N2CCC(NC3CCC3)CC2)[nH]c2ccccc12 889818373 XJGWAJNBOHLTDU-UHFFFAOYSA-N 322.412 2.786 30 50 DFEA CC1(C)[C@@H](C#Cc2ccccc2)[N@]1N1C(=O)c2ccccc2C1=O 2038970082 SWNZXVBVWGHHMQ-VGSWGCGISA-N 316.360 2.712 30 50 DFEA CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(NCCC(=O)O)C1 100142092 DUQOZCMABOECBG-UHFFFAOYSA-N 315.369 2.577 30 50 DFEA CCc1ccc(OCC(=O)O/N=C(\N)c2ccc(C)cc2)cc1 6958036 PWJOJLNRSYZXQG-UHFFFAOYSA-N 312.369 2.800 30 50 DFEA C=C(C)COc1ccccc1CN1CCC(NC(C)=O)CC1 55358604 ZHVJGGZBCCVZLN-UHFFFAOYSA-N 302.418 2.742 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(CCOc3ccccc3)C2)n1 328631082 QOGMACVIGXAEDD-OAHLLOKOSA-N 314.389 2.817 30 50 DFEA COc1cccc(C2=CCN(c3nnc(C)c(C)c3C#N)C2)c1 241588250 PBGKPDUHQPLTFX-UHFFFAOYSA-N 306.369 2.877 30 50 DFEA CN(c1ccc(O)cc1)S(=O)(=O)c1cc(C#N)ccc1Cl 160714458 PLCOJVWRCNJRLV-UHFFFAOYSA-N 322.773 2.742 30 50 DFEA Clc1cccc(C=NN2CCN(c3ccccn3)CC2)c1 245238231 GZWWFMWOMCUHPY-UHFFFAOYSA-N 300.793 2.891 30 50 DFEA N#Cc1cnc(NCC2(N3CCCCC3)CCCCC2)nc1N 670473082 UYWDJNXNQTWRIQ-UHFFFAOYSA-N 314.437 2.531 30 50 DFEA CCOC(=O)Nc1ccc(NCc2cnn(C)c2C)cc1C#N 272389296 UMTWEXDFOPGDQQ-UHFFFAOYSA-N 313.361 2.781 30 50 DFEA CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1OCC(C)C 169936476 JQJYNOLIKGMSQL-UHFFFAOYSA-N 321.226 2.814 30 50 DFEA Cc1cc(-c2cnc(N3CCC[C@H](O)C3)nc2)cc(C)c1C#N 600793628 KOFRJUHVLBQWFG-INIZCTEOSA-N 308.385 2.593 30 50 DFEA N#Cc1cccc([C@@H]2CN(C(=O)c3conc3C3CC3)CCO2)c1 365642676 JZQRMDQRKUEFIJ-INIZCTEOSA-N 323.352 2.637 30 50 DFEA C#CCCC1(CCNC(=O)CC[C@@H]2C[C@H](C)N(C)[C@@H]2C)N=N1 1875381434 UZCAQCZPCWJMOT-RRFJBIMHSA-N 304.438 2.577 30 50 DFEA FC(F)(F)/C(=N/OCC1OCCO1)c1ccc(Cl)cc1 25756792 UKSLKNUCVPZQCQ-GZTJUZNOSA-N 309.671 2.996 30 50 DFEA in-vitro N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]3[C@@H]3[C@@H]5[C@@H]([C@@H]6O[C@H]6[C@@H]54)[C@H]1[C@@H]32 254309206 MRCSKTQHXVZKJE-WVRWQWICSA-N 306.409 2.837 30 50 DFEA Cc1nc(N2CC(C)(C#N)C2)c2cnn(-c3cccc(F)c3)c2n1 1615585315 BAOXGXCAFWRAFP-UHFFFAOYSA-N 322.347 2.613 30 50 DFEA O/C(=N/C1CCC(F)(F)CC1)N[C@H]1CCN(c2ccccn2)C1 328890016 RJBCVGXEPHVTPM-ZDUSSCGKSA-N 324.375 2.742 30 50 DFEA CN(CCn1ccnc1)C(=O)CC1=C(c2ccccc2)CCC1=O 584902235 WRMVEZBKGZJDAH-UHFFFAOYSA-N 323.396 2.548 30 50 DFEA Cn1cc(N=C(O)N2CCC(F)(F)C2)c(-c2ccccc2)n1 329551277 PKHSRHSCGISOBE-UHFFFAOYSA-N 306.316 2.974 30 50 DFEA COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccccc2C)C(=O)CC1(C)C 100673106 UUUORTXBIWGDLY-WQTVUKCASA-N 315.369 2.648 30 50 DFEA CCc1nc(NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2 20255931 XYVYMDPIBNZUQP-GFCCVEGCSA-N 315.417 2.958 30 50 DFEA C#CCCCC(=O)N[C@@H](C)c1ccc(N2CCCNC2=O)cc1 291527101 SGCFWGCVZGFHMK-AWEZNQCLSA-N 313.401 2.587 30 50 DFEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 20573232 KIXKZLLWGFAWQQ-WJDWOHSUSA-N 306.387 2.890 30 50 DFEA C=CCn1c(SC[C@@H]2CCCCO2)nnc1C1CCNCC1 426389696 OGVDMPDDWRTMGW-AWEZNQCLSA-N 322.478 2.592 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(C2CSCCSC2)C1 91493610 RYZGTZVVJJEQMX-AWEZNQCLSA-N 301.477 2.578 30 50 DFEA N#CC1(C(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CCC1 267764262 RNRYCCHEHVTZGA-UHFFFAOYSA-N 306.287 2.867 30 50 DFEA N#Cc1cccc(CNc2ncccc2C(=O)N2CCCC2)c1 1704353649 QOVMSULEPIVGFN-UHFFFAOYSA-N 306.369 2.801 30 50 DFEA CCOC(=O)c1cnc(Nc2ccc3[nH]cc(CC#N)c3c2)nc1 2325861852 AJTRAXYDRMIJIT-UHFFFAOYSA-N 321.340 2.944 30 50 DFEA C#CCCC1(CCNC(=O)c2cccc3cc(C(=O)O)[nH]c23)N=N1 2325901193 XSZTVWTVAKAVCD-UHFFFAOYSA-N 324.340 2.562 30 50 DFEA O/C(=N/[C@@H]1CCCN(c2nccnc2O)C1)C1=CCCCCC1 328627866 GRHOXFWSBSGPKA-CQSZACIVSA-N 316.405 2.998 30 50 DFEA COc1ccc(CNC[C@@H]2CC(=O)Nc3ccccc32)cc1C#N 371854517 VKXUUDZZAJISOK-HNNXBMFYSA-N 321.380 2.782 30 50 DFEA CCCOc1cccnc1C(=O)N[C@H]1Cc2ccc(C#N)cc2C1 829491939 PQESJMUSEZUEGP-INIZCTEOSA-N 321.380 2.639 30 50 DFEA CC1(C)OB(c2ccc(N3CCCCC3=O)cc2)OC1(C)C 170005062 GXGKCPXEVFWYEJ-UHFFFAOYSA-N 301.195 2.503 30 50 DFEA CC[C@H](C)OCC(=O)N1C[C@H](/N=C(/C)O)CC[C@H]1C(F)(F)F 328591137 KXHAOAZRRRATSY-WCQGTBRESA-N 324.343 2.700 30 50 DFEA CNc1ccc(/C(O)=N/C[C@H](C(C)C)N2CCC(C)CC2)cn1 330566702 GKUMTRANPTVUFW-MRXNPFEDSA-N 318.465 3.184 30 50 DFEA Cn1nccc1[C@@H]1CCCN(CCCC2(C#N)CCOCC2)C1 374166970 YDQPWGQQNGPKGP-MRXNPFEDSA-N 316.449 2.700 30 50 DFEA N#C[C@H]1CSCCN1C(=O)c1cc(Cl)c(N)c(Cl)c1 271822277 AKMNATYJDNBNBX-QMMMGPOBSA-N 316.213 2.657 30 50 DFEA C=CC[C@@H]1N(C(=O)C[C@@H]2C=CS(=O)(=O)C2)CCCC1(C)C 767228535 PGZZOVQPAKQMET-KBPBESRZSA-N 311.447 2.528 30 50 DFEA CC(C)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 453648 GYFGSDPFRRDXSH-SFQUDFHCSA-N 318.398 2.786 30 50 DFEA C=C(C)COc1ccccc1CN[C@@H](Cc1ccccc1)C(N)=O 55060812 XZJVLLNQQWZMGQ-SFHVURJKSA-N 324.424 2.828 30 50 DFEA COc1ccccc1CCNC=C1C(=O)CC(C)(C)CC1=O 100439792 HMMOLKRUSUWLQM-UHFFFAOYSA-N 301.386 2.669 30 50 DFEA O=C(ON=C1C=CC(=NO)C=C1)c1ccc(Br)cc1 8829726 JHLZRHKBBSTXOY-UHFFFAOYSA-N 321.130 2.918 30 50 DFEA Cc1cc([C@@H](C)OC(=O)Cc2ccc(OCC#N)cc2)no1 225855940 HHWFBXGJXXWUMI-GFCCVEGCSA-N 300.314 2.732 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1ccc(=O)[nH]n1 55369535 XXEQOTGPWUIQRC-WBVHZDCISA-N 321.380 2.858 30 50 DFEA C=C(C)COc1cccc(C(=O)N[C@@H](CCSC)C(=O)O)c1 55255037 LAHBLNIKWIKJDA-AWEZNQCLSA-N 323.414 2.578 30 50 DFEA CC1(C)OC(=O)C(Cc2ccc(C#Cc3ccccc3)o2)C(=O)O1 22016964 YBRJLZFEPZNDCU-UHFFFAOYSA-N 324.332 2.674 30 50 DFEA C=CCc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)ccc1OC 221327615 IAVLXJWBXDKIIG-YOEHRIQHSA-N 314.429 2.590 30 50 DFEA Cc1ccc(CCNC2CCN(c3cc(C#N)ccn3)CC2)o1 95517311 MNYNFXLKHLVXCN-UHFFFAOYSA-N 310.401 2.656 30 50 DFEA CNC(=O)c1ccc(CN2CCC(C#N)(c3ccccc3)CC2)o1 244678895 ILWVJRVKTYYYBG-UHFFFAOYSA-N 323.396 2.697 30 50 DFEA COc1ccc(CC(=O)N2CCCC(C)(C)[C@@H]2C#N)cc1F 277950144 OVTCSDBYUBXOSW-HNNXBMFYSA-N 304.365 2.918 30 50 DFEA CCOC(=O)C1=C(C)/C(=N/Nc2cccc(OC)c2)N=C1C 100561009 CHUPAKKGELDVGR-CYVLTUHYSA-N 301.346 2.775 30 50 DFEA Clc1cc2c(cc1CO/N=C1\CCCc3nonc31)OCO2 140560 TYFYPMCSZNJZOE-MHWRWJLKSA-N 321.720 2.709 30 50 DFEA CC[C@@](C)(C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 601690036 NAPPOCXPVXNDKO-YCPHGPKFSA-N 308.328 2.851 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/CCc2ccco2)cnn1C 328615502 YTOJHGVTCKYYER-ZFWWWQNUSA-N 303.362 2.598 30 50 DFEA C=C(C)CNC(=O)NCc1ccc(NC(=O)c2cccnc2)cc1 156837156 VKBGKIQIFSFFTL-UHFFFAOYSA-N 324.384 2.709 30 50 DFEA COc1cccc([C@H]2C[C@H](N(C)C(=O)c3cnccc3C#N)C2)c1 456919943 IOTVONXETYNMGW-WKILWMFISA-N 321.380 2.980 30 50 DFEA Cc1ncsc1N=C(O)C1CCN(Cc2nccn2C)CC1 329811254 CRAYXDUMXLBVER-UHFFFAOYSA-N 319.434 2.685 30 50 DFEA CCC[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2C(C)C 239274697 AOXRGMXPEMMBEN-FAXLKDOZSA-N 300.362 2.725 30 50 DFEA C#CC[C@H](OC(=O)c1nc(-c2cnn(C)c2)oc1C)C(C)(C)C 170602533 LMUBZRUZLFEZGL-ZDUSSCGKSA-N 315.373 2.978 30 50 DFEA COc1ccc([C@H](CN(C)C)/N=C(/O)[C@@H]2C[C@]23CCOC3)cc1 328906424 KSWPEVDKCLCUFP-BQFCYCMXSA-N 318.417 2.681 30 50 DFEA C#CCCC1(CCC(=O)NCCCN2C[C@@H](C)C[C@@H](C)C2)N=N1 2325892641 VDYUPNSZEFYQOB-IYBDPMFKSA-N 318.465 2.826 30 50 DFEA CC(C)=NOC(=O)NCCCCCCNC(=O)ON=C(C)C 4774977 BZTYBDILYPBKEC-UHFFFAOYSA-N 314.386 2.791 30 50 DFEA C=CCn1c(=N)n(CC(=O)c2ccc(OC)cc2)c2ccccc21 20806304 KOCBBOGEPDJKBW-UHFFFAOYSA-N 321.380 3.000 30 50 DFEA CS[C@@H](C)C(=O)N[C@H](C#N)c1cccc(Br)c1 162193077 PTURTMADFACKTD-GZMMTYOYSA-N 313.220 2.881 30 50 DFEA C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1cc(COC)[nH]n1)C2 71294158 XKVVTESILKDYHA-SJKOYZFVSA-N 303.406 2.555 30 50 DFEA CC[C@]1(C)CN(C(=O)N[C@H](C)c2ccc(C#N)cc2)CCO1 195574748 AAPYRPCKEWXLNQ-CXAGYDPISA-N 301.390 2.830 30 50 DFEA CN(C)CCCC(C)(C)NC(=O)C(F)(F)c1ccccc1C#N 585121279 KUOLPWKAMNXRAZ-UHFFFAOYSA-N 323.387 2.887 30 50 DFEA CC1(C)OB(c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)OC1(C)C 169965025 RITSVJLBVKIVBN-UHFFFAOYSA-N 317.072 2.913 30 50 DFEA Cc1ccccc1C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O 5648412 KTBNCCJSRFOQTE-NGWPFTMJSA-N 313.382 2.752 30 50 DFEA COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1F 6706985 IFNJTVXATRWBEM-UHFFFAOYSA-N 320.345 2.701 30 50 DFEA C=CCn1c2ccccc2c2nnc(SCCC(=O)O)nc21 6702687 GXVQALHNBHCSET-UHFFFAOYSA-N 314.370 2.732 30 50 DFEA C=CCOc1ccccc1CN(CC)C(=O)[C@H]1CCCNCC1 55385074 VJMTWOCHKJXPAL-INIZCTEOSA-N 316.445 2.990 30 50 DFEA C[C@H](Cc1ccncc1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 221434314 IULRVHMAABKLNT-OAHLLOKOSA-N 322.408 2.565 30 50 DFEA Cc1[nH]nc2c1NC(=O)[C@@H](C#N)[C@H]2c1c(F)cccc1Cl 585145657 PZZBPGVTOKKJEP-XVKPBYJWSA-N 304.712 2.734 30 50 DFEA C=CCNC(=O)N(C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 225682131 PAVCXENAKFDITO-OLZOCXBDSA-N 315.200 2.779 30 50 DFEA COc1cccc(C2(F)CCN(c3nccnc3C#N)CC2)c1 253426932 ZZTGXGXSFMATQK-UHFFFAOYSA-N 312.348 2.822 30 50 DFEA CCn1cc(C(=O)N[C@H](C#N)C2CCCCC2)c(C2CC2)n1 601277206 BTFAGWFFOWEZTQ-OAHLLOKOSA-N 300.406 2.983 30 50 DFEA CN(Cc1ccccn1)[C@H]1CCCN(c2cc(C#N)ccn2)CC1 328586341 FRDZQVIRPZDVQN-SFHVURJKSA-N 321.428 2.839 30 50 DFEA N#Cc1c(F)cccc1C(=O)N1CCC[C@H](OCC2CC2)C1 364774970 HFDQAYQPVFTXBK-ZDUSSCGKSA-N 302.349 2.729 30 50 DFEA Cn1ncc(C#N)c1N1CCO[C@@H](c2ccccc2Cl)C1 596107317 MIWUGTMSXDPGTA-CQSZACIVSA-N 302.765 2.523 30 50 DFEA N#CCC(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2 585087878 ZEEIKWIEHNHYMO-KBPBESRZSA-N 304.777 2.595 30 50 DFEA Cc1cccnc1Oc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 906817312 YNZHUGXTMRNHPT-OAHLLOKOSA-N 323.352 2.547 30 50 DFEA Cc1nccc([C@H]2CCCN(C[C@@H](O)c3ccc(C#N)cc3)C2)n1 763243905 VKBFMFCICVPSDH-PKOBYXMFSA-N 322.412 2.570 30 50 DFEA Cc1ccc(S[C@@H](C)C(=O)O/N=C(\N)c2ccncc2)cc1 4833126 LJUIXNCKDBZDSY-LBPRGKRZSA-N 315.398 2.734 30 50 DFEA Cc1cccc([C@@H](C#N)C(=O)c2cnn(C3CCOCC3)c2C)n1 1875299130 ACZRDNWTMVBOIL-OAHLLOKOSA-N 324.384 2.737 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H](N)c2ccc3ccccc3c2)N=N1 2325900749 IDETYMQYHINZTN-KRWDZBQOSA-N 320.396 2.921 30 50 DFEA CC[S@](=O)[C@@H]1CCC[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 253416767 VJGPOKAVBVLDKX-SASJJMKUSA-N 321.402 2.958 30 50 DFEA Cc1cccc2oc(CCNc3ncc([N+](=O)[O-])cc3C#N)nc12 253396861 KPQJOVRCQPYHNV-UHFFFAOYSA-N 323.312 2.966 30 50 DFEA CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)n1cccn1 2572520 QFNFDHNZVTWZED-UHFFFAOYSA-N 310.354 2.547 30 50 DFEA in-vitro O=C(c1cccc(OC[C@H]2CO2)c1)N1CCc2ccccc2C1 1875378347 APCGUKVWGYGTCV-SFHVURJKSA-N 309.365 2.663 30 50 DFEA CC(C)N/C(=N\S(=O)(=O)c1ccc(F)cc1)c1ccccc1 4986494 QTZIMTFTZCHTJF-UHFFFAOYSA-N 320.389 2.959 30 50 DFEA Cc1nn(C)cc1[C@@H]1CCCN1C(=O)/C=C/c1cccc(C#N)c1 369379083 JRLNYTHOKWTCHC-BLGFXRMMSA-N 320.396 2.977 30 50 DFEA N#Cc1nc(NCc2nc(CO)cs2)ccc1C(F)(F)F 252500362 STCYJMNZRHVEIA-UHFFFAOYSA-N 314.292 2.533 30 50 DFEA COc1cc(OC)cc([C@@H]2CCN(c3cccc(C#N)n3)C2)c1 253405423 MLGHYJBVOZFQNY-CYBMUJFWSA-N 309.369 2.964 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](C)CN2CCCCC2)N=N1 952883371 WFRKCESIRGNOLZ-OAHLLOKOSA-N 304.438 2.580 30 50 DFEA C=C(C)C[C@H](C)C(=O)N(C)[C@@H](C(=O)OC)c1cccc(O)c1 888099814 SFYPQAYCINWYDI-SWLSCSKDSA-N 305.374 2.667 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H]2c2cnn(C(C)C)c2)N=N1 2325891370 BLJBVXBKPWRVCS-LSDHHAIUSA-N 313.405 2.649 30 50 DFEA C=C(C)COc1ccccc1C(=O)N1CCO[C@@H](CCOC)C1 55060465 MOSBDZUEGTUBKL-HNNXBMFYSA-N 319.401 2.519 30 50 DFEA C=CCOc1ccc(CN[C@H](C)c2ncn[nH]2)c(OCC=C)c1 65387785 MHPGKUQKHATRRU-CYBMUJFWSA-N 314.389 2.785 30 50 DFEA Cc1cc(Br)cn2c(CN(C)C[C@H](C)C#N)cnc12 273447838 GZNXMXVOEHGDTK-SNVBAGLBSA-N 321.222 2.997 30 50 DFEA Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)C[C@H]2C=CCC2)cn1 328622522 BGXZNVOFHLCZPG-BPUTZDHNSA-N 320.412 2.645 30 50 DFEA N#Cc1cccc(ONC(=O)c2csc([C@@H]3CCCO3)n2)c1 870691508 NMVVCWIEXOCXTH-ZDUSSCGKSA-N 315.354 2.590 30 50 DFEA C[C@H]1CN(c2ccc(C#N)nn2)[C@H](C)[C@H](C)N1Cc1ccccc1 404453386 ZRKWHIGGFQUUAA-HRCADAONSA-N 321.428 2.836 30 50 DFEA C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Cl)cn1 3386382 KODNZRZFXRHVNV-UHFFFAOYSA-N 323.809 2.552 30 50 DFEA CN(C)c1ncccc1/C=C/C(=O)c1ccc2nc(O)[nH]c2c1 1328934184 GHSNSOBCWKYRGP-SOFGYWHQSA-N 308.341 2.626 30 50 DFEA COc1c(NCc2cccc(C#N)c2)cc(Cl)cc1C(N)=O 340607813 WNJIEAOJZJNTHR-UHFFFAOYSA-N 315.760 2.931 30 50 DFEA O=[S@@+]1(O)CC[C@H](NC(=S)SCc2ccccc2)C1 334158960 KTZPXGUSOUTHAK-NSHDSACASA-P 302.466 2.539 30 50 DFEA N#Cc1ccncc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 685940668 QWKATSDHTWJDGC-KSSFIOAISA-N 321.384 2.772 30 50 DFEA C[C@H]1CN(c2oc(-c3ccccc3F)nc2C#N)C[C@@H](C)O1 13646190 QZWFUBGFFDYQBF-PHIMTYICSA-N 301.321 2.966 30 50 DFEA N/C(=N\OC(=O)/C=C/c1ccccc1Cl)c1ccccn1 18323144 BBUCOMSVQDHIMM-CMDGGOBGSA-N 301.733 2.612 30 50 DFEA COc1ccc(/C=C/C(=O)c2conc2C)c(OC)c1OC 888099310 GNIBGEYHRGBNMM-FNORWQNLSA-N 303.314 2.905 30 50 DFEA N#Cc1sccc1S(=O)(=O)N1CCC(=C(F)F)CC1 888096069 RCKRFIQIZWIFNA-UHFFFAOYSA-N 304.343 2.555 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@]23CCc2ccccc23)N=N1 2325890996 KYEBLKWNJZMMJU-WMZOPIPTSA-N 307.397 2.972 30 50 DFEA C=CCn1c(CCc2ccccc2)nnc1SCC(=O)OC 6731758 AWTDFWCJBVVECT-UHFFFAOYSA-N 317.414 2.514 30 50 DFEA COC[C@@H]1C[C@@H](OC)CN1c1ccc(C#N)c(C(F)(F)F)c1 343694331 WUECBXKQFAMWGS-QWHCGFSZSA-N 314.307 2.817 30 50 DFEA CC(=O)/N=C1\SC2=CS[C@H](c3ccccc3)N2N1C(C)=O 16138758 YVGVBIOPZKDMQE-FARYLTDUSA-N 319.411 2.946 30 50 DFEA N#Cc1c(NC(=O)c2cnn3cccnc23)sc2c1CCCC2 2877358 XIFWNEBPPNZTCU-UHFFFAOYSA-N 323.381 2.794 30 50 DFEA CCc1nc(N=C(O)[C@](O)(CC)c2cccc(Cl)c2)n[nH]1 328589449 UHVMYOQZRYWDMI-AWEZNQCLSA-N 308.769 2.906 30 50 DFEA C=CCOc1ccccc1CN1CCC2(CC1)CN(C)C(=O)O2 72411773 NSTDMVHXSJHHSL-UHFFFAOYSA-N 316.401 2.668 30 50 DFEA COc1ccc(CN(C)[C@H]2CCO[C@@H]2c2cccnc2)cc1C#N 299742161 IBPJKWIXFAAZQU-PKOBYXMFSA-N 323.396 2.924 30 50 DFEA Cc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 442005 KSDNZWGHYLJERF-MHWRWJLKSA-N 308.790 2.961 30 50 DFEA COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1 169837403 XCYQFYKHKQJYJP-UHFFFAOYSA-N 318.203 2.987 30 50 DFEA CC[C@@H](C)ONC(=O)C1CCN(c2ccc(C#N)cc2F)CC1 1875255757 ZZZDQSBMDINFEF-GFCCVEGCSA-N 319.380 2.760 30 50 DFEA C#CCCC1(CCNC(=O)c2cc(C)nc(NC3CC3)c2)N=N1 2325891571 ORKFWCCSGADWDG-UHFFFAOYSA-N 311.389 2.660 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1 545755 PLUROEXYAOGAMU-LBPRGKRZSA-N 318.329 2.771 30 50 DFEA CCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO 1828322 JKSHYQKBPYTQKP-UHFFFAOYSA-N 323.436 2.630 30 50 DFEA C[C@H](CO)/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328604206 IXFNDSGOOPRVTO-QGPMSJSTSA-N 302.418 2.626 30 50 DFEA Cc1cc(C#N)nc(N[C@H]2CC[C@H](Nc3ccccn3)CC2)n1 333678490 KOFNBRIMTIRIGD-HDJSIYSDSA-N 308.389 2.887 30 50 DFEA C#CCN(Cc1nc(N(C)C)c2ccccc2n1)Cc1ccco1 20861917 TZNMCCVKMIXGSL-UHFFFAOYSA-N 320.396 2.924 30 50 DFEA C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1cnn(C)c1 584900570 VXOHVIPHHJFECV-ZDUSSCGKSA-N 323.396 2.804 30 50 DFEA CCc1ccc([C@H]2CN(C(=O)c3ccnc(C#N)c3)CCO2)cc1 194343533 VEROLAVIAOKVAW-GOSISDBHSA-N 321.380 2.729 30 50 DFEA CCc1cccc2c(C#N)cn(CC(=O)NCc3ccco3)c12 479801 OSEORGOCTPUJQO-UHFFFAOYSA-N 307.353 2.985 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(CCc3csc(C)n3)C2)n1 328621639 HXSXBUAXOSDZSO-AWEZNQCLSA-N 319.434 2.745 30 50 DFEA N#Cc1ccccc1OCCN1CCOC[C@H](C2CCC2)C1 366488167 IBVUWVINDVVGTE-QGZVFWFLSA-N 300.402 2.686 30 50 DFEA CC(C)(C)CNC(=O)C(C)(C)NCc1ccc(C#N)cc1F 178831542 YWAUGZVDNBXXEH-UHFFFAOYSA-N 305.397 2.728 30 50 DFEA CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)C[C@H](C#N)S3 2479854 OBXDTBMNQCNABZ-NSHDSACASA-N 309.394 2.742 30 50 DFEA C=C(C)C[C@H](C)C(=O)N1CC[C@@H](c2n[nH]cc2C(=O)OCC)C1 585128359 ZFQDVIZTTKTLMI-QWHCGFSZSA-N 319.405 2.505 30 50 DFEA Cc1cccc(NCCN=C2NC[C@@H]([C@@H](C)c3ccccc3)N2)n1 1875344504 FYVWDPGIPHMDGA-RDJZCZTQSA-N 323.444 2.523 30 50 DFEA CN(C)C/C=C/C(=O)N1CCC([C@@H](C#N)c2ccccc2)CC1 1875379108 MUGPHKQAYKFLKI-YOCVDRLZSA-N 311.429 2.650 30 50 DFEA C=CCC(=O)N1C[C@@H](C)[C@@H](n2cc(C3CCCCC3)nn2)C1 1875323724 QGOGXIKTYCPOED-CJNGLKHVSA-N 302.422 2.921 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCc3cc(CN)ccc32)N=N1 2325900595 BECNVIOAFIQWDF-MRXNPFEDSA-N 310.401 2.605 30 50 DFEA Cc1sc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C#N)c1C 4144492 NUDROFHQXMCQBN-WDEREUQCSA-N 304.371 2.842 30 50 DFEA C#CCCS(=O)(=O)N1CCCCC[C@@H]1c1ccc(OC)cc1 225392111 MCWMBTKCOGPUGG-QGZVFWFLSA-N 321.442 2.965 30 50 DFEA C#CCOc1ccc([C@@H]2SCC(=O)Nc3[nH]nc(C)c32)cc1 67601808 OWDNDLKOUSBMLH-HNNXBMFYSA-N 313.382 2.505 30 50 DFEA C[C@](O)(CNc1ccc([N+](=O)[O-])c(C#N)c1)c1cccs1 166822451 JYLBSJFPSSJVAG-AWEZNQCLSA-N 303.343 2.848 30 50 DFEA CCc1ccc2c(c1)/C(=N/Nc1ccc(C(=O)O)cc1)C(=O)N2C 222068561 LYMMXCJYCCMOIL-SILNSSARSA-N 323.352 2.740 30 50 DFEA N#C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc2nsnc12 861602860 RVXUSNDRDUPDLY-VHSXEESVSA-N 301.375 2.895 30 50 DFEA C[C@@H]1[C@@H](C)N(Cc2ccccc2)[C@H](C)CN1c1ccc(C#N)nn1 404453384 ZRKWHIGGFQUUAA-BZUAXINKSA-N 321.428 2.836 30 50 DFEA N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 4946730 JZFQGDUHDCOOEN-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA CCCNc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170003374 YQFSAVNNLCOVJM-UHFFFAOYSA-N 324.161 2.855 30 50 DFEA N#Cc1ccc(OCCNC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1 173797291 WWJPEVBJRUFBDV-WBVHZDCISA-N 313.401 2.911 30 50 DFEA N#Cc1ccnnc1NCCc1ccc(N2CCCCC2)cc1 1336368227 SLLYDXUHLPAJRS-UHFFFAOYSA-N 307.401 2.993 30 50 DFEA C/C(=C\C(=O)ONC(=O)c1ccccc1)NCc1ccccc1 5018430 HJEGNZWPJGGADD-WYMLVPIESA-N 310.353 2.568 30 50 DFEA CSc1ccccc1NC(=O)CN(C)c1ccc(C#N)nc1 225592199 QLXVZAVUSKVKCQ-UHFFFAOYSA-N 312.398 2.750 30 50 DFEA Cc1nnc(N=C(O)[C@H]2CCO[C@@H]2c2c(C)nn(C)c2C)s1 328612706 PKKUREDBHGADOS-JQWIXIFHSA-N 321.406 2.563 30 50 DFEA COc1ccc2c(c1)CN(C(=O)[C@@H]1CO1)[C@@H](c1ccccc1)C2 1875372475 GVCDBHHZLQQKLZ-MSOLQXFVSA-N 309.365 2.720 30 50 DFEA C=C(C)COc1cccc(CNCCSc2ncn[nH]2)c1 55107662 AKWCSPDSBMYUMB-UHFFFAOYSA-N 304.419 2.642 30 50 DFEA CC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)c(Cl)c1 119590539 VXCPMLKVWMSJTR-MRXNPFEDSA-N 322.792 2.976 30 50 DFEA N#C[C@H]1CC[C@@H](NC(=O)c2c[nH]nc2-c2c(F)cccc2F)C1 424967140 PLXQOQKUQZPVRP-VHSXEESVSA-N 316.311 2.777 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)N=c1cc[nH]cc1F 328633038 SHNQGLKSSOTGMF-SNVBAGLBSA-N 320.393 2.854 30 50 DFEA N#Cc1ccc(N2CC[C@H](n3cccn3)C2)c(Br)c1 292253760 HIIFCOYSYZRGBL-LBPRGKRZSA-N 317.190 2.969 30 50 DFEA C[C@@H]1C[C@@H]1c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 1775964893 KJQXJOGRULOSLW-HIFRSBDPSA-N 308.385 2.996 30 50 DFEA C#CCCC1(CCNCc2ccnn2Cc2ccccc2)N=N1 1875306148 VISBVDYKRFSVRI-UHFFFAOYSA-N 307.401 2.987 30 50 DFEA COc1c(O)cc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc1C#N 1875322360 QFYCBCAKXZCJKL-CQSZACIVSA-N 322.364 2.902 30 50 DFEA CC1(C)[C@H](C#Cc2ccccc2)[N@]1N1C(=O)c2ccccc2C1=O 2038970080 SWNZXVBVWGHHMQ-JTSKRJEESA-N 316.360 2.712 30 50 DFEA CCc1cc(C#N)c(NC(=O)[C@H]2CCCc3c2ncn3C)s1 2325805735 NTUQCRQLADVACB-LBPRGKRZSA-N 314.414 2.974 30 50 DFEA N/C(=N\OC(=O)COc1ccccc1)c1ccc(Cl)cc1 4191767 SGXDIHDDGATXTE-UHFFFAOYSA-N 304.733 2.583 30 50 DFEA CCOc1c(OC)cccc1[C@@H]1CC(=O)NC2=C1C(=O)CCC2 4502166 PVZLJNOJOOLISG-LBPRGKRZSA-N 315.369 2.705 30 50 DFEA O=C(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 4947429 KHWLHDOQRLUGSB-OQLLNIDSSA-N 314.257 2.784 30 50 DFEA Cc1ccnc(C[C@H](C)N(C)Cc2cc(C#CCO)cs2)c1 55120583 AQZFUCVNSDBURH-HNNXBMFYSA-N 314.454 2.858 30 50 DFEA CC[C@H](COC)N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328621783 HXWXAQJBWQKKSI-BZUAXINKSA-N 306.406 2.693 30 50 DFEA CC(C)(C)n1cc(N=C(O)N2CCC[C@]2(C)CCCO)cn1 330879099 HKJKOTKNPPZISQ-MRXNPFEDSA-N 308.426 2.811 30 50 DFEA C[Si](C#CCN1CCCCC1)(c1ccccc1)c1ccccc1 195813377 HXLVVILJLNCRKP-UHFFFAOYSA-N 319.524 2.908 30 50 DFEA Cc1ccc(C)c(/N=C2\N(C)CC(=O)N2Cc2cccnc2)c1 136263091 JKJFBTNEWURVQL-CZIZESTLSA-N 308.385 2.660 30 50 DFEA COc1cc(-c2ccnc(OC)c2C#N)cc(OC)c1OC 97717228 VXXHNIDBIIMCAT-UHFFFAOYSA-N 300.314 2.655 30 50 DFEA C[C@@H]1CCC(=O)N1c1cccc(NC(=O)c2ccc(C#N)nc2)c1 952990158 UYJIXZXBZBWIDO-GFCCVEGCSA-N 320.352 2.721 30 50 DFEA CN(Cc1ccccn1)[C@H]1CCCN(c2ccc(C#N)cn2)CC1 275720979 OHZLPBSTXGXKCT-SFHVURJKSA-N 321.428 2.839 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2scnc2C)cn1 328636430 VLTJALIWXWWAII-QWHCGFSZSA-N 320.418 2.893 30 50 DFEA CC[C@H](/N=C(/O)[C@H]1CCc2nn[nH]c2C1)c1c(C)noc1C 328796951 VHRHVPKZHDDYNJ-QWRGUYRKSA-N 303.366 2.622 30 50 DFEA Cc1cc(C#N)nc(NC[C@H]2CCCN(C)[C@@H]2c2ccccc2)n1 375366811 LRCMBEOHXBTPNV-SJLPKXTDSA-N 321.428 3.152 30 50 DFEA COc1ccccc1NC(=O)[C@@H](C#N)C(=O)CC1CCCC1 129917105 PSYZWMXSYIEQNL-ZDUSSCGKSA-N 300.358 2.923 30 50 DFEA N#Cc1ncccc1-c1cccc(C(=O)NCC[C@H]2CCOC2)c1 299778725 KMJNRLFCXVPQLY-AWEZNQCLSA-N 321.380 2.777 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)c(C)c1 189748 WMEOMYWFAIAFFW-LFIBNONCSA-N 309.774 2.695 30 50 DFEA OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21 19996068 NFRXHMPNKCYKNN-UHFFFAOYSA-N 319.404 2.629 30 50 DFEA C=C(C)C[C@H](C)C(=O)Nc1cn(-c2cccc(OC)c2)nn1 585126288 VDJBJVOPPFLTTP-LBPRGKRZSA-N 300.362 2.817 30 50 DFEA CC#CC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 1179751579 HIBCBKHGABGFAR-UHFFFAOYSA-N 313.788 2.560 30 50 DFEA Cc1noc([C@@H]2CCN(c3oc(-c4ccccc4)nc3C#N)C2)n1 1857798813 BRRTXMXURCHAMV-CYBMUJFWSA-N 321.340 2.899 30 50 DFEA COC(=O)c1ccc(CSc2ncc(C#N)cc2C#N)cc1 1397366 GITQPCVJEAOPSD-UHFFFAOYSA-N 309.350 2.904 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)NCc1c[nH]nc1C 328633099 SKTKYLQYQVZBTA-NSHDSACASA-N 319.434 2.607 30 50 DFEA C=C(C)COc1ccc(NC(=O)N[C@H]2CN3CCC2CC3)cc1 96137639 ATLOKIVFUMILRY-KRWDZBQOSA-N 315.417 2.857 30 50 DFEA N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 5042370 WQXDMMHSHBOAOB-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA C/C(=N/CC(C)C)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O 5401292 NEHUHAKKNCQSBR-BOPFTXTBSA-N 316.361 2.847 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3cscc3C)C2)n1 328611895 NBOYXLQPQPVAIS-GFCCVEGCSA-N 318.402 2.948 30 50 DFEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 13512524 YQDZGFAYWGWSJK-RUOITVIXSA-N 304.430 2.850 30 50 DFEA in-vitro C#CCOc1ccccc1NC(=O)N1CC[C@H](C)[C@H](OC)C1 252496606 PMXFPZXFCBJYOP-XJKSGUPXSA-N 302.374 2.587 30 50 DFEA CC1(C)C[C@H](/N=C(/O)c2ccc(N3CCC3)nc2)C(C)(C)O1 328598981 POAORVZFSBKCBJ-ZDUSSCGKSA-N 303.406 2.942 30 50 DFEA CC(C)c1ncsc1/C(O)=N/C[C@@H](C)N1CCCCC1=O 331326977 NAJWDWWZRBAVTQ-LLVKDONJSA-N 309.435 2.972 30 50 DFEA N#C[C@H]1CCCN(C(=O)c2ccc(-c3ncccc3N)cc2)C1 426517789 GCTUHHVQIYQBOB-CYBMUJFWSA-N 306.369 2.707 30 50 DFEA C=CC[C@]1(S(=O)(=O)c2ccccc2)C=CC2(CC1)OCCO2 45071625 XQWDTDCOYPGTSQ-INIZCTEOSA-N 320.410 2.868 30 50 DFEA N#Cc1cccc(CNC(=O)N2CCCC[C@H]2c2cn[nH]c2)c1 170593118 RDGVFBUMCUTTGF-INIZCTEOSA-N 309.373 2.718 30 50 DFEA Oc1cccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)c1 1270131 GVUYPNYNQULEHG-RQZCQDPDSA-N 314.345 2.961 30 50 DFEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(c2ncc(Cl)c(C)c2C#N)C1 888077561 ISAKEQDXSNZCRZ-ZWNOBZJWSA-N 317.780 2.605 30 50 DFEA C=C(C)C(=O)O[C@]1(C(F)(F)F)Oc2cc(C)ccc2NC1=O 3629235 PSEOZXIJUNTMJP-CYBMUJFWSA-N 315.247 2.704 30 50 DFEA aggregator CC1(C)OB(CCCN2C(=O)c3ccccc3C2=O)OC1(C)C 170006528 TXJHLLKFVXQINX-UHFFFAOYSA-N 315.178 2.765 30 50 DFEA O=C1C2=C(NC(=S)N[C@@H]2c2ccccc2F)c2ccccc21 1406976 BOBUEKYDHRZMRK-OAHLLOKOSA-N 310.353 2.952 30 50 DFEA C=CCC1(C(=O)N(CCNC(=O)OC(C)(C)C)OC)CCC1 1348160985 MEJBODNACXRIKE-UHFFFAOYSA-N 312.410 2.648 30 50 DFEA C[C@@H]1Sc2ccc(C(=O)N[C@@H]3CCC[C@H]3C#N)cc2NC1=O 408333955 JYNIFNJKQRTAEH-ZMLRMANQSA-N 315.398 2.541 30 50 DFEA COC[C@H](C)NC(=S)N/N=C(\C)[C@H]1C[C@H]1c1ccccc1 585145948 DIHCFUHSKAINKS-WZWLSKKCSA-N 305.447 2.665 30 50 DFEA N#CCCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 5714263 CPCGERIAQBWBRS-DHZHZOJOSA-N 303.299 2.545 30 50 DFEA N#Cc1cnc(N2CC[C@@H](c3nc(C4CC4)no3)C2)c(Cl)c1 375254961 RNFDRCNYKYNDMY-LLVKDONJSA-N 315.764 2.861 30 50 DFEA C=CCCCc1cn([C@H]2CCCN(C(=O)[C@@H]3C[C@H]3CF)C2)nn1 1875324050 ZSJTVQAHNGCNTN-CWRNSKLLSA-N 320.412 2.556 30 50 DFEA CCCCc1n[nH]c(SCC(=O)Nc2ccccc2C#N)n1 4817050 WGGHDLGJYOFBMX-UHFFFAOYSA-N 315.402 2.750 30 50 DFEA CC(C)N1C[C@@]2(CCCN(c3ccc(C#N)cn3)C2)CCC1=O 77455152 KUXJVHURSRRAMJ-SFHVURJKSA-N 312.417 2.571 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@H]1CCCS1 328632778 SEBGTCUNYWWHLL-YRGRVCCFSA-N 309.435 2.833 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5[C@H]4[C@H]3[C@@H]52)cc1 257356948 LFXMJYZCVJYGQO-HIXZSHCBSA-N 304.411 2.991 30 50 DFEA NS(=O)(=O)c1ccc(CC/N=C/c2ccc(Cl)cc2)cc1 3181955 XBSXDIWCDFBSPU-WOJGMQOQSA-N 322.817 2.649 30 50 DFEA Cc1ccc(Br)c(C(=O)NC2(C#N)CCOCC2)c1 155057118 URIMVIXMDLCRKG-UHFFFAOYSA-N 323.190 2.560 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2COc3cccc(C)c3C2)N=N1 952880841 MCAMRFQYMLCPRZ-CQSZACIVSA-N 311.385 2.770 30 50 DFEA C#CCCC1(CCNC(=O)c2nc(C)nc3ccccc23)N=N1 2325900800 JQJZXTYDHFMDLC-UHFFFAOYSA-N 307.357 2.634 30 50 DFEA C#CCCC1(CCNC(=O)C(C)(C)[C@H](N)c2ccccc2)N=N1 2325901027 QQFJQBUQOCDKQR-OAHLLOKOSA-N 312.417 2.794 30 50 DFEA COc1cc(N/C(S)=N\Cc2cccnc2)cc(OC)c1 8683646 KJFCBYCDSDQCHL-UHFFFAOYSA-N 303.387 2.997 30 50 DFEA C=CCN1CCN(C(=O)COc2ccccc2C(C)C)CC1 20550469 FOGUAIGFPRPNKX-UHFFFAOYSA-N 302.418 2.519 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@H]1CCOc2ccccc21 281733116 JZUHREGFWDHAIE-QRTARXTBSA-N 316.401 2.791 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccccc1C#N 284655970 NNNZOSUZYLFAJV-OKZBNKHCSA-N 300.402 2.574 30 50 DFEA CC1(C)OB(c2cnn(Cc3cccc(F)c3F)c2)OC1(C)C 223834189 BEWPSLIFIITIDH-UHFFFAOYSA-N 320.148 2.509 30 50 DFEA Cc1nccn1Cc1ccccc1NC(=O)c1cc(C#N)c[nH]1 952985740 CRVMWSIWPDTOFL-UHFFFAOYSA-N 305.341 2.692 30 50 DFEA N#Cc1cnn2ccn(Cc3cc(Br)ccc3F)c12 240912240 IWTLUFCTVTWWOI-UHFFFAOYSA-N 319.137 2.957 30 50 DFEA C=C(C)CC[C@@H](C)N1CCC(=O)N(CCN2CCCCC2)CC1 11965450 HWUWPRFVYJPSSW-GOSISDBHSA-N 321.509 2.751 30 50 DFEA FC(F)(F)COB(OCC(F)(F)F)OCC(F)(F)F 169806338 DIEXQJFSUBBIRP-UHFFFAOYSA-N 307.905 2.708 30 50 DFEA in-vitro CO[C@@H]1C[C@@H](N(C)C(=O)NCc2ccc(C#N)s2)C12CCC2 422234355 SHNJQDFKPIWNQN-ZIAGYGMSSA-N 319.430 2.719 30 50 DFEA CC[C@@H](CC#N)NC(=O)c1nc(Br)sc1Cl 585089393 JUAODJHRHWDYIX-YFKPBYRVSA-N 322.615 2.981 30 50 DFEA CC1=C(C)/C(=N\S(=O)(=O)c2ccccc2)C=C(Cl)C1=O 100857818 UALJQKJUTGHKMF-SSZFMOIBSA-N 309.774 2.858 30 50 DFEA C#CCOc1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)cc1 230096643 PKOOIRDTVHJAEB-BZUAXINKSA-N 314.385 2.634 30 50 DFEA C[C@@H]1CCC[C@]1(C#N)NC(=O)c1ncccc1Br 252480219 BYKRIFYEEDFWKK-NOZJJQNGSA-N 308.179 2.656 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)CCc1c(C)noc1Cl 281306990 IGLJXVLKDVSXBF-SMDDNHRTSA-N 312.797 2.666 30 50 DFEA COc1cc(OC)c(CNc2nc(C)ccc2C#N)c(OC)c1 127788682 SUHFDOFWCDUPHS-UHFFFAOYSA-N 313.357 2.900 30 50 DFEA C[C@H](NC(=O)c1cc(C#N)cn1C)c1ccccc1-n1cccn1 153219389 PSGPWKYFEMSMIK-ZDUSSCGKSA-N 319.368 2.573 30 50 DFEA CO[C@H](/C(O)=N/[C@@H]1CCCN(Cc2ccccc2)C1=O)C1CC1 328588607 JYLAKVPNBCDFBP-CVEARBPZSA-N 316.401 2.559 30 50 DFEA C#CCCC1(CCC(=O)N2CC[C@H](C3CCOCC3)C2)N=N1 952880227 DNYLPAIRFTXKGW-HNNXBMFYSA-N 303.406 2.617 30 50 DFEA Cc1oc(C#N)cc1-c1nc([C@@]23OCCC[C@@H]2C3(F)F)no1 2325762007 UVWWJULZIODUKU-GWCFXTLKSA-N 307.256 2.781 30 50 DFEA C#CCCC1(CCNC(=O)C[C@H]2CC(=O)Nc3ccccc32)N=N1 2325891597 PSXMEAJTDFFLAE-ZDUSSCGKSA-N 324.384 2.584 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 4870679 QXQWQWZVMCKHAT-CQSZACIVSA-N 318.329 2.679 30 50 DFEA N#Cc1ccccc1C(=O)N1CCC(OCc2ccccn2)CC1 219921425 JVMJNMMRBMDTHC-UHFFFAOYSA-N 321.380 2.775 30 50 DFEA N#Cc1cc(NC(=O)N2CC[C@@H](CN3CCCC3)C2)ccc1F 177548353 DLTUFJXTVTUMQK-ZDUSSCGKSA-N 316.380 2.647 30 50 DFEA COc1cccc(OCC2CC2)c1B1OC(C)(C)C(C)(C)O1 169964426 VAQINLXZPDYEGM-UHFFFAOYSA-N 304.195 2.783 30 50 DFEA in-vitro N#Cc1cccc(C2(/N=C(/O)[C@H]3CCc4nccn4C3)CC2)c1 328592328 BYMSBVWGSCLRIH-AWEZNQCLSA-N 306.369 2.963 30 50 DFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)Cc3ccc(C#N)cc3)n[nH]c21 1875393410 MYAYYFJBKJWQMO-NEPJUHHUSA-N 324.384 2.576 30 50 DFEA c1cc(OC[C@@H]2CO2)ccc1Cc1ccc(OC[C@H]2CO2)cc1 4521253 XUCHXOAWJMEFLF-KDURUIRLSA-N 312.365 2.833 30 50 DFEA in-vitro CC(C)(C)C(=O)N1CCC(COc2cccnc2C#N)CC1 331075368 UXELSJHNIAHXBX-UHFFFAOYSA-N 301.390 2.617 30 50 DFEA N#Cc1cccnc1-c1cccc(C(=O)NCC[C@@H]2CCOC2)c1 426658581 VIUNNGANJZXRNS-CQSZACIVSA-N 321.380 2.777 30 50 DFEA C=CCCC(=O)NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1 14988618 MFQNUMHGIPYWCM-AWEZNQCLSA-N 309.369 2.530 30 50 DFEA CCS[C@@H]1CCC[C@@H]1NC(=O)c1cnn(CCC#N)c1C 585126407 YKMVGPAFECYTHG-UONOGXRCSA-N 306.435 2.509 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc(N3CCCC3)nc2)N=N1 952882908 ZBEAZHUUTBESEV-UHFFFAOYSA-N 311.389 2.976 30 50 DFEA Cc1c(/C=C/C(=O)c2ccccc2)[n+](=O)c2ccccc2n1O 1857791667 HNOHIPFGTKCEHE-VAWYXSNFSA-N 307.329 2.998 30 50 DFEA CCc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1 32654845 QVBPOTAXCYJKOS-ATVHPVEESA-N 302.399 2.870 30 50 DFEA O/C(=N/[C@@H]1CCCN(c2cccnn2)C1)[C@@H]1CC12CCCC2 329962544 PJMUMZKNOMUBRV-KGLIPLIRSA-N 300.406 2.982 30 50 DFEA CC1(C)OB(c2cc(C3CC3)nn2[C@@H]2CCCCO2)OC1(C)C 169990448 RGWSNXLQKXBYDF-HNNXBMFYSA-N 318.226 2.759 30 50 DFEA in-vitro C=CCCC(=O)NC[C@H]1Cc2cccc(-c3ncccn3)c2O1 14988620 MFQNUMHGIPYWCM-CQSZACIVSA-N 309.369 2.530 30 50 DFEA C[C@@H]1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C1 169968897 JGOABNYRXBZVBO-CYBMUJFWSA-N 302.227 2.617 30 50 DFEA CC(=O)C1=C(C)NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)C1 1857526149 RKUGKDWKQPHFLS-AWEZNQCLSA-N 314.385 2.631 30 50 DFEA N#Cc1cc(CN2CCNC(=O)C[C@H]2c2ccccc2)ccc1F 160958224 KJUHYQRBVLMKAE-SFHVURJKSA-N 323.371 2.761 30 50 DFEA N#CCc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1 4487917 OAQIGGOGQWQVSG-UHFFFAOYSA-N 321.336 2.689 30 50 DFEA CC(C)Cc1ncc2c(n1)CN(C(=O)c1cc(F)cc(C#N)c1)C2 67713304 FGOPCXZWWNHLKF-UHFFFAOYSA-N 324.359 2.842 30 50 DFEA C=C(C)CN(CC)C(=O)CN1CCC[C@H](c2ccncc2)C1 253427512 FURWJTKRSVTKDL-KRWDZBQOSA-N 301.434 2.686 30 50 DFEA COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)c(OC)c1 6925492 PBAFGPNFQZAUSA-FNORWQNLSA-N 306.749 2.987 30 50 DFEA CCN1CC[C@H](CN(CC)C(=O)c2cc(F)cc(C#N)c2)C1 952990224 VHGXFFUVBKLJHC-ZDUSSCGKSA-N 303.381 2.501 30 50 DFEA C[C@@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169972173 TZAKEDJGYFUVMY-CQSZACIVSA-N 301.239 2.970 30 50 DFEA C=CCN1C(=O)COc2ccc(NC(=O)c3cccs3)cc21 12122047 RDIIUAGEDGSRGN-UHFFFAOYSA-N 314.366 2.912 30 50 DFEA Cc1cccc(CCNC(=O)C(C)(C)Oc2ccc(C#N)cc2)n1 225399476 UPNFESARFDNADC-UHFFFAOYSA-N 323.396 2.778 30 50 DFEA CC1(C)CC(=NC(=O)c2cccn2CCc2ccccc2)NO1 1875354391 GFLIUINOYVSTBG-UHFFFAOYSA-N 311.385 2.973 30 50 DFEA C(=NCCN1CCNCC1)c1ccc(-c2cccs2)s1 2049450325 VLKQSITVYHDORV-UHFFFAOYSA-N 305.472 2.801 30 50 DFEA COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cccc(C#N)c1 247851466 RUIWQFAOBYNAIH-BMFZPTHFSA-N 312.369 2.505 30 50 DFEA COCc1cccc(C/C(O)=N/[C@@H]2CN(c3ccccc3)C2=O)c1 328587793 IASVSLRFQPVXDU-QGZVFWFLSA-N 324.380 2.747 30 50 DFEA Cn1ccnc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@@H]1C[C@H]2CC[C@H]1C2 328942992 LLZLUXNBGUFRDC-BTFPBAQTSA-N 303.406 2.890 30 50 DFEA COc1ccc(NC(=O)[C@H](C#N)C(=O)c2oc(C)cc2C)cc1 175114780 QQBWGIOHQOADRM-CQSZACIVSA-N 312.325 2.866 30 50 DFEA COc1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)cc1 13111204 AOESZHUFFVMDKI-DHDCSXOGSA-N 324.292 2.948 30 50 DFEA C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1cccnc1 19882201 PFCHUNNJCHVNQV-HEHNFIMWSA-N 308.429 2.932 30 50 DFEA N#Cc1ccc(N2CCC(N[C@@H]3CCC[C@@H](CO)C3)CC2)cc1 414326439 ANOMJIKBSOPFGA-SJLPKXTDSA-N 313.445 2.668 30 50 DFEA N#Cc1cccc(C#N)c1N1CCC[C@](O)(C(F)(F)F)CC1 376253453 HTYAGVLKGJWFND-CQSZACIVSA-N 309.291 2.714 30 50 DFEA N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@H]1C(=O)NC1CC1 134893222 KMWKUFZKYYXSPQ-AWEZNQCLSA-N 323.318 2.824 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2F)cc1 337681 UWPZNZKVGDFZMI-UHFFFAOYSA-N 308.334 2.849 30 50 DFEA C#CCCC1(CCC(=O)NCc2cc(C(F)(F)F)on2)N=N1 888096261 PYMUMXNBNMZMCB-UHFFFAOYSA-N 314.267 2.665 30 50 DFEA N#Cc1ccc(C(=O)N2CCC(OCc3ccccc3)CC2)cn1 77505739 SZICEENQBFOWKX-UHFFFAOYSA-N 321.380 2.775 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CCCC[C@@H]2n2cccn2)N=N1 2325891575 OVQMWHFYXDJTBV-GJZGRUSLSA-N 313.405 2.696 30 50 DFEA CC(=O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 4754662 BBEWFCRDSFKZKR-VGOFMYFVSA-N 318.245 2.745 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3[C@@H]4[C@H]2[C@H]2C=C[C@@H]3[C@@H]24)cc1 104287917 WFXKSDGVNVNIPI-HIXZSHCBSA-N 302.395 2.767 30 50 DFEA C=CCOc1ccc(-n2ccnc2-c2cccnc2)cc1CO 65455437 RIQOAMCUGYFHSG-UHFFFAOYSA-N 307.353 2.991 30 50 DFEA C[C@@H](O)C[C@H]1CCCCCN1C(=O)c1cccc(CC#N)c1 286628057 CRHKJYFMFVNYFC-RHSMWYFYSA-N 300.402 2.908 30 50 DFEA C[C@H](O)C[C@H]1CCCCCN1C(=O)c1cccc(CC#N)c1 286628060 CRHKJYFMFVNYFC-WMLDXEAASA-N 300.402 2.908 30 50 DFEA N#Cc1ccc(C(=O)N[C@H](Cn2ccnc2)c2ccccc2)cc1 223351316 CDGLNGPMIJBQMG-GOSISDBHSA-N 316.364 2.926 30 50 DFEA Cc1ccccc1[C@@H](C(=O)NCc1ccc(C#N)cc1)N(C)C 95500099 RUZNTIYTZAGUPS-SFHVURJKSA-N 307.397 2.786 30 50 DFEA Cc1csc([C@@H](NC(=O)Nc2cc(C#N)ccn2)C2CC2)n1 170089877 JJVUUNMOCLTUQX-ZDUSSCGKSA-N 313.386 2.991 30 50 DFEA O=c1c2c3c(sc2ncn1/N=C/c1ccncc1)CCCC3 81369 OUGIOMVGUGKYHZ-DJKKODMXSA-N 310.382 2.614 30 50 DFEA CCOC(=O)c1nc(CNc2ncccc2C#N)sc1C 952995702 VYFLRANZLUHZHA-UHFFFAOYSA-N 302.359 2.507 30 50 DFEA CO[C@@H](C(=O)N(C)c1cncc(C#N)c1)c1cccc(Cl)c1 2325850345 VHKBYTADSGFSGV-OAHLLOKOSA-N 315.760 2.957 30 50 DFEA C#CCCC1(CCNC(=O)Cn2cc(-c3ccccc3)cn2)N=N1 2325887432 QRSHNEYTTXPLRB-UHFFFAOYSA-N 321.384 2.632 30 50 DFEA C=CCN(C(=O)CCNC(=O)c1ccccc1F)C1CCCC1 55271207 AIXFEOVQYUIXHH-UHFFFAOYSA-N 318.392 2.903 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@H]1c1cccc(F)c1 225678439 ZTPKKXNAWHZWQN-CJNGLKHVSA-N 314.316 2.547 30 50 DFEA N#Cc1ccc(N2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1 340080673 SQIFWKVYDHWKLU-CZUORRHYSA-N 301.296 2.544 30 50 DFEA Clc1ccc(N2CCN(N=Cc3cccnc3)CC2)cc1 238900558 JOLWGNXKNLMALN-UHFFFAOYSA-N 300.793 2.891 30 50 DFEA CC(C)(C)C(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1 169794518 RRMWKQYLEOBFNW-UHFFFAOYSA-N 303.211 2.970 30 50 DFEA in-vitro C[C@@H](NC(=O)c1cc(C#N)cn1C)c1ccccc1-n1cccn1 153219510 PSGPWKYFEMSMIK-CYBMUJFWSA-N 319.368 2.573 30 50 DFEA O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2o1)[C@@H]1CO1 1875372952 QJIHKNORROOJKT-ZBFHGGJFSA-N 308.337 2.627 30 50 DFEA CC[C@@H](C/N=C(/O)N1C[C@@H]2CC[C@H](C1)O2)Oc1cccc(C)c1 330204329 CRDWUWKNAYFTRR-BHYGNILZSA-N 318.417 2.930 30 50 DFEA Cn1cc([C@H]2OCC[C@@H]2C(O)=Nc2cnc3c(c2)CCC3)cn1 328618013 DGXIMEHUHOWNHE-GOEBONIOSA-N 312.373 2.670 30 50 DFEA CC(C)c1cc(N2CCN(c3ccc(C#N)cc3)CC2)ncn1 95386676 QFECNDXHHGGZHH-UHFFFAOYSA-N 307.401 2.798 30 50 DFEA CC(C)c1ccc(C#N)c(NCC2(N(C)C)CCN(C)CC2)n1 670456944 WBLCVTZMHVBTOL-UHFFFAOYSA-N 315.465 2.515 30 50 DFEA C[C@H]1CN(c2c(F)cc(C#N)cc2F)CC2(CCOCC2)O1 279338316 DQHSPQRFLBXDKS-NSHDSACASA-N 308.328 2.611 30 50 DFEA Cc1nc(NCC2(N(C)C)CCCCC2)c(C#N)cc1C(=O)O 1506420629 JBHHYWKRLZXPDB-UHFFFAOYSA-N 316.405 2.636 30 50 DFEA CC#CC(=O)NC[C@H](c1ccccc1)N(C)C(=O)OC(C)(C)C 1875379094 MZWSFEAYWUZVCA-OAHLLOKOSA-N 316.401 2.734 30 50 DFEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1Cl 4143838 UKNYCZDDQAMRBJ-JTQLQIEISA-N 305.761 2.959 30 50 DFEA COc1ccccc1C/C(N)=N/OC(=O)c1ccc(C)c(C)c1 4905548 CGDFDIHSDCJZGH-UHFFFAOYSA-N 312.369 2.984 30 50 DFEA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C(=O)Nc1ccc(C#N)cc1 249119372 BPTFULYYUXSFKQ-IVMMDQJWSA-N 311.385 2.676 30 50 DFEA CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1 241961306 URGUIBOKPACGET-MELADBBJSA-N 304.777 2.677 30 50 DFEA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(C#CCO)s1)C2 1704344364 LZUUYOIFNLKMNN-MSOLQXFVSA-N 319.470 2.873 30 50 DFEA CC(=O)c1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 5613431 OLOGPPIFJOYKEL-UHFFFAOYSA-N 319.178 2.822 30 50 DFEA Cc1cc(C)cc(N/C(S)=N\CCCN2CCOCC2)c1 18250923 VJNLYMKMVQUWAH-UHFFFAOYSA-N 307.463 2.723 30 50 DFEA N#C[C@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)n1cccn1)CC2 1875308346 BJULIPAWFBPUKR-IAGOWNOFSA-N 320.396 2.625 30 50 DFEA CN(C)c1oc(COc2ccc(Br)cc2)nc1C#N 4333094 PAJLOMOBMGGZHA-UHFFFAOYSA-N 322.162 2.954 30 50 DFEA O/C(Cc1ccoc1)=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1 328653853 XANIGLGMXGILNL-STQMWFEESA-N 323.393 2.848 30 50 DFEA C=CCC[C@H](NC(=O)N[C@H]1CCCCNC1=O)c1ccccc1 157650036 CTBNXZKTQDCBMV-HOTGVXAUSA-N 315.417 2.662 30 50 DFEA Cc1ccc(CN2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)o1 82097405 WTMLXTIFSKFVOA-ZDUSSCGKSA-N 309.369 2.697 30 50 DFEA C=C(C)Cn1nc(C)c(CCC(=O)N[C@H](CO)[C@@H](C)CC)c1C 230215365 NEKYPZJJGLRCLX-SUMWQHHRSA-N 321.465 2.532 30 50 DFEA CCCCCCCC(=O)N1CCC[C@H](CS(C)(=O)=O)C1 408526018 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CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(c3ccccc3[N+](=O)[O-])O[C@@H]1C2 169808861 DDZVMPYQEQZVMM-BWPSIRRCSA-N 301.151 2.530 30 50 DFEA CSC(C)(C)C/N=C(/O)N[C@H]1CCc2cnn(C(C)C)c2C1 328588614 KLNOWAKPGZTTSS-ZDUSSCGKSA-N 324.494 2.967 30 50 DFEA N#Cc1cccnc1N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F 129363665 ZMKAULXPORFVDU-SWLSCSKDSA-N 301.296 2.544 30 50 DFEA CN1C[C@H](Cc2ccccc2)NC1=NCc1cccc(N(C)C)c1 1875356840 VJPYKKMEPBWZKZ-SFHVURJKSA-N 322.456 2.755 30 50 DFEA COc1ccccc1[C@@H](NC(=O)[C@@H]1CO1)c1ccccc1Cl 1875372598 JDADTXQQMLMZRT-HOTGVXAUSA-N 317.772 2.953 30 50 DFEA N#Cc1ccc(N2CCN(c3cc(C(F)F)ncn3)CC2)cc1 895021266 FQQGYJVXOIDPOC-UHFFFAOYSA-N 315.327 2.612 30 50 DFEA C=CCNC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 20100614 FCVUMOSDOGUHIS-UHFFFAOYSA-N 310.800 2.993 30 50 DFEA C=CCN(CC=C)C(=O)[C@H]1CCCN1C(=O)C1CCCCC1 55402165 ATUIZESRRUHGQE-MRXNPFEDSA-N 304.434 2.758 30 50 DFEA C#CCOc1ccccc1N/C(O)=N/CC(F)(F)C(F)F 328589657 ZJLFDHGWDKDQQL-UHFFFAOYSA-N 304.243 2.925 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)n1 328615780 ZGVHIMJXRVHVRO-KBPBESRZSA-N 302.378 2.621 30 50 DFEA N#Cc1ccc(N2CCC[C@H](Sc3cccnn3)C2=O)cc1 253426690 VISKBNNCHQSNQW-AWEZNQCLSA-N 310.382 2.636 30 50 DFEA CC1(C)OB(c2ccc(Br)cc2F)OC1(C)C 224678610 YCGVIJBHBZUTTM-UHFFFAOYSA-N 300.964 2.887 30 50 DFEA COc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1OC 455055 JMBOPPFPDFXGSG-YBFXNURJSA-N 323.352 2.604 30 50 DFEA C#CCCC1(CCC(=O)N2CCCC[C@H]2c2cncn2C)N=N1 952881982 QQZYEHDEUCGDMB-AWEZNQCLSA-N 313.405 2.829 30 50 DFEA C=C1c2ccccc2C(=O)N1CC(=O)Nc1sccc1C#N 120215732 UWPICDPOFYKILT-UHFFFAOYSA-N 309.350 2.685 30 50 DFEA C[C@H](C#N)CN(C)c1nc(N(C)C[C@H](C)C#N)c2ccccc2n1 271651075 RZVXRIMXILUTRB-ZIAGYGMSSA-N 322.416 2.822 30 50 DFEA N#C[C@H](NC(=O)CCc1ccc(O)cc1)c1ccc(F)cc1F 170595342 SCRKQOHCUZUBDT-INIZCTEOSA-N 316.307 2.984 30 50 DFEA Cc1nc([C@@H]2CCCCN2CCOc2ccccc2C#N)n[nH]1 408473377 ZICIKPNNLIUMJB-HNNXBMFYSA-N 311.389 2.591 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(/C(O)=N/[C@@H]3C=CCCC3)C2)n1 328620958 HMEPXVWHCAFSAH-ZIAGYGMSSA-N 317.393 2.761 30 50 DFEA O=C1CCCC2=C1[C@H](c1cc(F)cc(F)c1)n1ncnc1N2 4488234 JBGUAWSTWDVDJL-AWEZNQCLSA-N 302.284 2.578 30 50 DFEA CC[C@@H](C)OC/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328635714 UXPRGRLYGQTHJS-KMFMINBZSA-N 305.422 2.846 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2cc3ccccn3c2)cnn1C 328612756 PSITZPRQDVXOTK-DLBZAZTESA-N 324.384 2.816 30 50 DFEA Cc1cc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)n[nH]1 426677751 RCEZWWZLRDCZDC-UHFFFAOYSA-N 309.369 2.541 30 50 DFEA N#Cc1nc(NC(=O)C[C@@H]2CCCc3ccccc32)[nH]c1C#N 170994799 PEDPBFIMDBCDJP-LBPRGKRZSA-N 305.341 2.602 30 50 DFEA CC[C@H](CC#N)NC(=O)c1cccc(O)c1OC(F)(F)F 585089493 RNPPWLOJQOGRIQ-MRVPVSSYSA-N 302.252 2.713 30 50 DFEA CC1(C)OB(c2cccc([C@H](O)c3nccs3)c2)OC1(C)C 169974936 MVAJNJUOLYFDDW-ZDUSSCGKSA-N 317.219 2.524 30 50 DFEA CCN(CC)c1ccc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc1 5564287 UXBVOMXGDVKXEL-GXDHUFHOSA-N 317.414 2.639 30 50 DFEA Cc1cnccc1N1CCCN(c2cc(C)c(C#N)c(C)n2)CC1 2356153111 RUQZRHKNJXWAAQ-UHFFFAOYSA-N 321.428 2.990 30 50 DFEA CCSc1nccnc1C(=O)N(C)Cc1ccc(C#N)cc1 225478123 CZZVAIWKNKVMDM-UHFFFAOYSA-N 312.398 2.732 30 50 DFEA CN(C)[C@@H](C(=O)NCc1ccc(C#N)cc1)c1ccc(F)cc1 95379624 QKFANRWEZDMSRW-QGZVFWFLSA-N 311.360 2.616 30 50 DFEA Cc1cc(=O)[nH]cc1C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1 132572378 IZXCOODGDOUKLN-RDJZCZTQSA-N 321.380 2.595 30 50 DFEA CCOC(=O)c1ccc(N=C(O)[C@H](C)c2cncnc2)c(O)c1 328592900 LMXKWYHBPUOKGA-SNVBAGLBSA-N 315.329 2.751 30 50 DFEA C[C@@H]1CCN(CC(=O)N[C@](C)(C#N)C2CC2)[C@H](c2ccco2)C1 245338890 PBNNKEIHMZKYJQ-QIIPPGSGSA-N 315.417 2.861 30 50 DFEA N#Cc1cc(NCCCOC2CCCC2)cc(N)c1[N+](=O)[O-] 252479495 BGHXLKMIBPUPEX-UHFFFAOYSA-N 304.350 2.810 30 50 DFEA CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 463939 BLFMVKOZMYJROC-BBVFFXRHSA-N 311.337 2.506 30 50 DFEA CC1(C)OB(c2ccc([C@@H](F)C(F)(F)F)nc2)OC1(C)C 1857786641 VNOZPADRWZKUMS-SNVBAGLBSA-N 305.080 2.954 30 50 DFEA C#CCCC1(CCC(=O)NCC(C)(C)N2CCCCC2)N=N1 952881762 MTDGLPWBDXKIBJ-UHFFFAOYSA-N 304.438 2.723 30 50 DFEA Cc1cc(=NCc2nc(C)c3c(n2)CCCC3)[nH]c(C)c1C#N 2356167378 NSLNQCJTEXAAIW-UHFFFAOYSA-N 307.401 2.581 30 50 DFEA C=C(C)CN1CCC(Nc2ccc(S(=O)(=O)CC)cc2)CC1 225518431 PUQWAFPEPOZYBD-UHFFFAOYSA-N 322.474 2.933 30 50 DFEA Cc1nc(CNC(=O)Cn2c(C)c(C#N)c3ccccc32)cs1 67714413 DXPGEKALMJIPNC-UHFFFAOYSA-N 324.409 2.903 30 50 DFEA CC[C@H](C#N)S(=O)(=O)N1CCC[C@H]1c1ccc(F)c(F)c1 252512138 NBXAJLXFHBETMT-RISCZKNCSA-N 314.357 2.734 30 50 DFEA O=C1C2=C(NC(=S)N[C@H]2c2ccccc2F)c2ccccc21 1406975 BOBUEKYDHRZMRK-HNNXBMFYSA-N 310.353 2.952 30 50 DFEA O=C(CC/N=C(/O)C1CCCCC1)N1CC[C@H](n2cccn2)C1 329606161 HUFLMTUNCZOLLS-HNNXBMFYSA-N 318.421 2.583 30 50 DFEA N#Cc1cc2c(nc1N1CCC3(C1)Oc1ccccc1O3)CCC2 377158111 JFJMSWWTHWPHIT-UHFFFAOYSA-N 319.364 2.820 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5[C@@H]4[C@@H]3[C@@H]52)cc1 257356949 LFXMJYZCVJYGQO-LPFHWZMVSA-N 304.411 2.991 30 50 DFEA N#CCCCS(=O)(=O)Cc1ccn(-c2ccc(Cl)cc2)n1 190950691 RFGPRCVMXBZBAU-UHFFFAOYSA-N 323.805 2.744 30 50 DFEA C#CCCC1(CCC(=O)NCc2ccc3cn(C)nc3c2)N=N1 952881226 LNRTUMYEVGBYDC-UHFFFAOYSA-N 309.373 2.545 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccccn2)C1 364138593 JXHLHKJMDCPGOL-HUUCEWRRSA-N 315.417 2.861 30 50 DFEA CN(C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1ccccc1F 91625659 XEQHACZRVZEFAS-KRWDZBQOSA-N 311.360 2.616 30 50 DFEA COc1ccc(OC)c(C=NNC(=S)NC2CCCCC2)c1 245241586 KCZJROJNKZSULH-UHFFFAOYSA-N 321.446 2.835 30 50 DFEA COc1ccccc1N1CCN(Cc2cc(C#N)ccn2)[C@@H](C)C1 299763026 OHCNBGXIOCYDGR-HNNXBMFYSA-N 322.412 2.673 30 50 DFEA N#C[C@H](Cc1ccc(Br)cc1C(F)(F)F)C(N)=O 390822281 WZUHMARTGGWPRV-ZETCQYMHSA-N 321.096 2.635 30 50 DFEA CC(C)(C)OC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 169807769 LPIQEOUMTWQOOM-UHFFFAOYSA-N 304.195 2.941 30 50 DFEA N#Cc1cnc(N2CC[C@H](c3nc(C4CC4)no3)C2)c(Cl)c1 375254962 RNFDRCNYKYNDMY-NSHDSACASA-N 315.764 2.861 30 50 DFEA CCOC(=O)c1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 4831582 SMUISZULONUBPO-UHFFFAOYSA-N 304.753 2.687 30 50 DFEA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)c(OC)c1 374793 HNWQTYXJQFBTSF-OAHLLOKOSA-N 300.314 2.660 30 50 DFEA CS[C@@H](C)C(=O)N[C@@H](C#N)c1cccc(Br)c1 162192844 PTURTMADFACKTD-KWQFWETISA-N 313.220 2.881 30 50 DFEA C=CCN1C[C@H](C)N(C(=O)Nc2ccc(C#N)cc2F)C[C@@H]1C 1565505927 JOEWRJJAIMJTBF-STQMWFEESA-N 316.380 2.810 30 50 DFEA CC1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)CC1 169968891 JAHXYOLTDLHSDS-UHFFFAOYSA-N 302.227 2.617 30 50 DFEA CC1=C(/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)CCCO1 328614400 VXMRCJUZOHEVKY-LSDHHAIUSA-N 305.378 2.599 30 50 DFEA C=C1C[C@@H]2CC[C@H](C1)N2Cc1nnc(Br)s1 2325804035 QQZGNNVAKMMBNB-DTORHVGOSA-N 300.225 2.984 30 50 DFEA C=CCC[C@@H](NC[C@@H](c1cnn(C)c1)N(C)C)c1ccco1 225605400 UINGYWGGKYFSSI-CVEARBPZSA-N 302.422 2.913 30 50 DFEA CCCCCCCCCCOC(=O)C[n+]1cccc(C(N)=O)c1 101014504 GRSLNGSSUFJOTE-UHFFFAOYSA-O 321.441 2.757 30 50 DFEA C[C@@H](/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C)c1ccccn1 328619547 GAKYTPRXIZAGHZ-LALPHHSUSA-N 300.362 2.610 30 50 DFEA N#Cc1cc2c(nc1N1CCC[C@H](c3ncc[nH]3)C1)CCCC2 77555540 RAPPDCBABQGPMR-AWEZNQCLSA-N 307.401 2.939 30 50 DFEA N#Cc1c[nH]c2c(F)ccc(F)c2c1=NC[C@H]1CCC[C@H](O)C1 610279141 JYRUTAJETZCBKB-JQWIXIFHSA-N 317.339 2.770 30 50 DFEA C[C@@]12CC[C@@H]3C[C@]1(C#N)N(NC(=O)c1ccccc1F)C[C@]32C 245241499 GGQVTTAQLILKDI-GQAVTEOGSA-N 313.376 2.875 30 50 DFEA COc1cc(CN2CCC[C@@H]2Cn2ccnc2C)ccc1C#N 375999441 KWEAWYOSLLIQMQ-QGZVFWFLSA-N 310.401 2.736 30 50 DFEA CCn1cc([C@@H]2OCCC[C@H]2CNc2ncccc2C#N)cn1 886088861 ZUNOBJAXBGCIMK-GOEBONIOSA-N 311.389 2.749 30 50 DFEA CCN(CC)CCCNC(C)=C1C(=O)c2ccccc2C1=O 100558477 ZBGNVQJXNLBVMQ-UHFFFAOYSA-N 300.402 2.661 30 50 DFEA C=CCn1cc(CN2CCC[C@@](CO)(CC(C)C)C2)c(C)n1 55041959 SVSVOCATACTUNH-GOSISDBHSA-N 305.466 2.998 30 50 DFEA Cc1cc(NC(=O)[C@H]2COc3cc(C)c(C)cc32)n(CCC#N)n1 253420816 MGBAEVRFKLIMKX-HNNXBMFYSA-N 324.384 2.837 30 50 DFEA CCOc1ccc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C)c2)cn1 328636507 VNBGQHSGQCFTSP-DZGCQCFKSA-N 316.361 2.580 30 50 DFEA CCOC(=O)c1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1 390825201 VELRTBIZGRFHMS-UHFFFAOYSA-N 310.586 2.816 30 50 DFEA N#Cc1ccncc1NCc1ccccc1CN1CCC[C@H]1CO 170614936 IZOPXMLSFASPMT-SFHVURJKSA-N 322.412 2.522 30 50 DFEA C=CCNc1ncc(C(=O)N(C)CCc2nccs2)s1 119035567 HYOFYXDKEQNUKD-UHFFFAOYSA-N 308.432 2.512 30 50 DFEA Cc1ccccc1N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5012137 HRVQJEXJSWWPOX-UHFFFAOYSA-N 304.353 2.588 30 50 DFEA COc1cccc(C(=O)C[n+]2ccc(-c3ccccc3)nc2)c1 3121743 RBNKTAUMUHGTKI-UHFFFAOYSA-N 305.357 2.928 30 50 DFEA C[C@H](CO)CSc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 170604217 OGQHQPUECHOART-SECBINFHSA-N 303.343 2.735 30 50 DFEA CCC[C@@]1(C)C(=O)NCCN1Cc1ccc(Cl)cc1C#N 187337665 LZYRDLVTSAOXCY-INIZCTEOSA-N 305.809 2.702 30 50 DFEA CCn1c(NC(=O)[C@H]2CCCO[C@H]2C)nc2cc(C#N)ccc21 189880288 ZQBRTURXSGGKSX-AAEUAGOBSA-N 312.373 2.681 30 50 DFEA CCCOc1ccc(/C=C/C(O)=N/c2ncn[nH]2)cc1OC 5853604 CRIUTADICJGJMR-FNORWQNLSA-N 302.334 2.904 30 50 DFEA N#CCN(Cc1ccccn1)C(=O)c1cc(-c2ccccc2)[nH]n1 1875365442 TUDVKXHGKJTPDP-UHFFFAOYSA-N 317.352 2.638 30 50 DFEA Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCN(C)C)CC2 4170429 DJFHXCQDOPXQJX-UHFFFAOYSA-N 319.412 2.592 30 50 DFEA C=CCOc1ccccc1CN1CCN(c2ccccn2)CC1 6192734 AXEOPDJJQODHOR-UHFFFAOYSA-N 309.413 2.969 30 50 DFEA COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccccc2)cc1 6493627 KFEOJJPLRIQBSW-HNNXBMFYSA-N 309.321 2.561 30 50 DFEA biogenic CC1(C)OB(c2cc(/C=N/O)cc(C(F)(F)F)c2)OC1(C)C 170006271 XANRMJZDQABLOO-UFWORHAWSA-N 315.100 2.813 30 50 DFEA N#Cc1cccc(NC(=O)N2CCCC3(CCNCC3)CC2)c1 67692367 HFCKFPBBXFORPV-UHFFFAOYSA-N 312.417 2.946 30 50 DFEA O=C(NCc1cccc2cccnc12)c1cccc(C#CCO)c1 325283269 KRKMVCOZZHKOEA-UHFFFAOYSA-N 316.360 2.509 30 50 DFEA Cc1sccc1C/C(O)=N/C1CCN(c2nccn2C)CC1 328717229 FFPSZHOZKJHTAM-UHFFFAOYSA-N 318.446 2.958 30 50 DFEA Cc1cc(NC(=O)[C@H]2C[C@]23CCc2ccccc23)n(CCC#N)n1 253426188 GCIOCOWODOTFEU-APWZRJJASA-N 320.396 2.948 30 50 DFEA N#Cc1cnccc1N1CC[C@](O)(Cc2cccc(Cl)c2)C1 363715525 VRTVLMGYYBADQQ-KRWDZBQOSA-N 313.788 2.791 30 50 DFEA Cc1nc(C#N)c(NC[C@@H](c2ccc(F)cc2F)N(C)C)o1 238950509 YKNKJKKAHBVFMR-AWEZNQCLSA-N 306.316 2.848 30 50 DFEA CN(Cc1cccnc1)C[C@H]1CCN(c2ccc(C#N)cc2)C1 275571124 GUNHOYZDLXUOHD-GOSISDBHSA-N 306.413 2.912 30 50 DFEA CCCN1CCN(C(=O)c2ccnc(C#N)c2)c2cc(F)ccc21 193751168 OTOLMLMERORMGW-UHFFFAOYSA-N 324.359 2.969 30 50 DFEA COc1ccc2c(c1)[C@@H](C)CN(C(=O)c1cc(C#N)c[nH]1)CC2 374433928 DDPYEYMCXHBGMI-LBPRGKRZSA-N 309.369 2.697 30 50 DFEA N#Cc1cc(=NC[C@@H]2NCCc3ccccc32)c2ccccc2[nH]1 2325858158 AVVYTPSSTCOIEN-FQEVSTJZSA-N 314.392 2.827 30 50 DFEA CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 100014731 RTKIYFITIVXBLE-QEQCGCAPSA-N 302.374 2.579 30 50 DFEA biogenic,in-vivo C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1cnn(C)c1 584900569 VXOHVIPHHJFECV-CYBMUJFWSA-N 323.396 2.804 30 50 DFEA CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cccnc2)cc1 307668 WMBZXMMDPFGICS-LDADJPATSA-N 317.414 2.692 30 50 DFEA C[C@H]1C[C@@H]1c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 1775964895 KJQXJOGRULOSLW-ZFWWWQNUSA-N 308.385 2.996 30 50 DFEA C=CCn1c(N)[n+](CC(=O)c2ccc(OC)cc2)c2ccccc21 5015252 KOCBBOGEPDJKBW-UHFFFAOYSA-O 322.388 2.589 30 50 DFEA CC1(C)OB(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)OC1(C)C 206186895 WVWAKGQBFGQJNS-UHFFFAOYSA-N 317.072 2.913 30 50 DFEA Cc1ccccc1NC1(CN=c2cc[nH]c(C#N)n2)CCCC1 871073697 KWKSFCRDTFNMON-UHFFFAOYSA-N 307.401 2.915 30 50 DFEA O=C1OCC[C@H]1CCO/N=C(/c1ccccc1)C(F)(F)F 1875259286 HAHWYLAVXQUKMD-YXQUIRMVSA-N 301.264 2.923 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2OCCc3ccccc32)N=N1 888096148 MCXZYFCHOBLTDS-INIZCTEOSA-N 311.385 2.772 30 50 DFEA C#CCCC1(CCN2CCC[C@@H]2CNC(=O)OC(C)(C)C)N=N1 2325891773 MRRPDBRAUSASLE-CQSZACIVSA-N 320.437 2.941 30 50 DFEA CC1(C)OB(c2cc(C(F)(F)F)cc3nc[nH]c23)OC1(C)C 170008597 ZPROOGPITJJHJZ-UHFFFAOYSA-N 312.100 2.881 30 50 DFEA O/C(=N/[C@@H]1CCCC[C@@H]1O)Nc1csc(-c2ccccn2)n1 329278921 LLEKEESWOZZVNF-PWSUYJOCSA-N 318.402 2.835 30 50 DFEA C[C@H](CC(O)=Nc1cccc2c1C(O)=NC2)N1CCCCC1=O 329998163 RVOSBPDPDJGTJM-LLVKDONJSA-N 315.373 2.884 30 50 DFEA N#Cc1cc2c(nc1N1CCC[C@@H]([C@@H]3CCNC3)C1)CCCC2 333760303 CNJCCVUMZODWLX-HZPDHXFCSA-N 310.445 2.658 30 50 DFEA C#Cc1cccc(N(Cc2ccco2)C(=O)C2=COCCO2)c1 170846660 KJLDXAFQLMCBIW-UHFFFAOYSA-N 309.321 2.682 30 50 DFEA Cc1nc(C#N)c(NCCSc2ccc([N+](=O)[O-])cc2)o1 1857800472 FFXXCUNVRPLGCZ-UHFFFAOYSA-N 304.331 2.967 30 50 DFEA C[C@@H](OCC1CC1)/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328636838 VRPRLLWUTAIVFE-COXVUDFISA-N 317.433 2.846 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3cscc3C)C2)n1 328611896 NBOYXLQPQPVAIS-LBPRGKRZSA-N 318.402 2.948 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)NCc2ccccc2F)cc1 117192 KRZTWIRUUUYKKT-UHFFFAOYSA-N 311.356 2.878 30 50 DFEA Cc1ncc2c(c1-c1noc(-c3cccc(C#N)c3)n1)CCNC2 20351315 JADFSDMKFOEBMA-UHFFFAOYSA-N 317.352 2.624 30 50 DFEA CO[C@H]1C[C@H](/C(O)=N/C(C2CCC2)C2CCC2)N(C(C)=O)C1 329216691 OYCTZITTZJBAJS-LSDHHAIUSA-N 308.422 2.548 30 50 DFEA Cn1cc(/C(O)=N/CC2(C3CC3)CCC2)c([C@@H]2CCOC2)n1 328627950 NFLVLRIKQCATDS-GFCCVEGCSA-N 303.406 2.809 30 50 DFEA COCC1(C/N=C(/O)N2CCCN(C3CCCC3)CC2)CCC1 328586263 IXMBAFIHSPJFBC-UHFFFAOYSA-N 323.481 2.667 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2Cc3ccccc3[C@@H]2OC)N=N1 952880498 GMDQXKKIMUXBAF-WBVHZDCISA-N 311.385 2.771 30 50 DFEA Cc1cscc1N/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1 328636847 VRSIFLCZVZUKQW-WCQYABFASA-N 306.391 2.646 30 50 DFEA CC(=O)N(C1CCC1)[C@@H]1CCCN(/C(O)=N/CC2CC2)CC1 328625564 DGNNGGSHNIJROS-MRXNPFEDSA-N 307.438 2.566 30 50 DFEA Cn1cnc(-c2ccc(C(=O)Nc3ccccc3C#N)cc2)n1 182315012 BSVRMEFTXJZBTR-UHFFFAOYSA-N 303.325 2.606 30 50 DFEA CC1(C)OB(c2cccc(NC(=O)N3CCCC3)c2)OC1(C)C 382639449 LIBQKFGWCHHULK-UHFFFAOYSA-N 316.210 2.614 30 50 DFEA N#Cc1ccc(C2(C(=O)N3CCC[C@@H]3[C@H]3CCC[C@H]3O)CC2)cc1 408463076 FMINGYMFAHSRCT-KZNAEPCWSA-N 324.424 2.742 30 50 DFEA CCc1nc(NCCCN(C)C)c(C#N)c2c1COC(C)(C)C2 5791341 CERWUIMINUUMLS-UHFFFAOYSA-N 316.449 2.731 30 50 DFEA Cc1ccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1 8844111 FQJZQWKAKYUHTB-UHFFFAOYSA-N 318.380 2.896 30 50 DFEA Cc1onc(-c2ccccc2)c1C(=O)N(CCC#N)CCC#N 2857455 TYOQQRBIRKTJLT-UHFFFAOYSA-N 308.341 2.920 30 50 DFEA CN(C)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4418059 ZAGXTJWYWMLZBV-AWEZNQCLSA-N 312.413 2.999 30 50 DFEA COc1ccccc1/C=C/c1nc(C#N)c(N2CCOCC2)o1 4838441 IOSVHGOZADGGJI-VOTSOKGWSA-N 311.341 2.562 30 50 DFEA N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCC[C@@H](O)C2)CC1 218156421 QWEVSHRHEGWBPU-DOTOQJQBSA-N 312.413 2.621 30 50 DFEA C[C@@H]1C[C@@H]1C(=O)[C@H](C#N)c1nc(O)c2ccc(Cl)cc2n1 239722311 CCBCTPQZCWLPDL-GGVZMXCHSA-N 301.733 2.821 30 50 DFEA N/C(=N\OC(=O)CC1CCCCC1)c1ccc([N+](=O)[O-])cc1 18161700 AMNFPRKGDZATTO-UHFFFAOYSA-N 305.334 2.729 30 50 DFEA C=CCN1CCC(Nc2nn3c(C)nnc3c3ccccc23)CC1 225820216 DBIHRBRMKNBPNJ-UHFFFAOYSA-N 322.416 2.648 30 50 DFEA C=CCn1nc(C)c(C(=O)N2CCc3ccccc3CC2)c1C 2100547372 HXYBCLIHWCGCDN-UHFFFAOYSA-N 309.413 2.927 30 50 DFEA COc1ccccc1C(=O)O/N=C(\N)c1ccccc1Cl 4819122 AKUIGOLDJJSYBO-UHFFFAOYSA-N 304.733 2.826 30 50 DFEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)NCC 6746972 ABDYWMVLQQUBQB-UHFFFAOYSA-N 300.362 2.763 30 50 DFEA N#Cc1ccc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)cc1 91381146 MFZVPCLAKOOUJE-ZWKOTPCHSA-N 324.355 2.998 30 50 DFEA N#C[C@@]1(C(N)=O)[C@H](c2ccccc2)CC(=O)C[C@@H]1c1ccccc1 245310044 GWLTXSZMSARZEP-RUYXUALKSA-N 318.376 2.912 30 50 DFEA N#Cc1cccnc1NS(=O)(=O)C1=Cc2ccccc2CC1 170600122 SIIXSALHFIKENZ-UHFFFAOYSA-N 311.366 2.682 30 50 DFEA C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(=O)Nc1ccc(C#N)cc1 189885573 BPTFULYYUXSFKQ-INWMFGNUSA-N 311.385 2.676 30 50 DFEA CCn1nc(C)c([C@H](C)NCc2ccc(C#CCO)s2)c1C 1506422344 AKAURJKKDNWYBZ-LBPRGKRZSA-N 317.458 2.776 30 50 DFEA Cn1cc(C[N@@]2C[C@H]2COc2cccc3ccc(C#N)cc23)cn1 1875378892 KVHJMZOROZNRIZ-SBUREZEXSA-N 318.380 2.708 30 50 DFEA N#Cc1cc(C(F)(F)F)cc(N2CCCN(C3CC3)CC2)n1 2325760074 BNYASPDIDIDBIM-UHFFFAOYSA-N 310.323 2.647 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-] 4888873 OXKNILREWJGRSY-CQSZACIVSA-N 318.329 2.679 30 50 DFEA COCc1csc(N/C(O)=N/CC(F)(F)C(F)F)n1 328589639 DRGUTBJQEKKQLJ-UHFFFAOYSA-N 301.265 2.516 30 50 DFEA CC1(C)CN(C(=O)C/N=C(/O)C2CCCCC2)[C@@H]1[C@H]1CCCO1 329747188 ZHBVOBFEHGCSCL-GDBMZVCRSA-N 322.449 2.939 30 50 DFEA Cc1ccc(CC(=O)N[C@H](C#N)C2CC2)cc1Br 189690090 FHABMVBHOWQWSX-CYBMUJFWSA-N 307.191 2.718 30 50 DFEA Cn1cc(/C(O)=N/Cc2cc(F)ccc2F)c([C@@H]2CCOC2)n1 328633658 SSLCGRLJCPENJM-SNVBAGLBSA-N 321.327 2.707 30 50 DFEA N#Cc1cc(N2CCC[C@H]2C(=O)NC2CC2)ccc1C(F)(F)F 134898352 SUKKBWSGQCPRON-AWEZNQCLSA-N 323.318 2.824 30 50 DFEA C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@H]2COCCO2)c1 54496 MXPOLLOVAUKVOC-INIZCTEOSA-N 318.417 2.669 30 50 DFEA C=CCn1c(SCC(=O)OCC)nnc1-c1cccs1 6742437 QEHLXIGGGBEHAU-UHFFFAOYSA-N 309.416 2.848 30 50 DFEA C/C(NCc1ccccc1)=C1\C(=O)O[C@@H](c2ccccc2)C1=O 101153052 MDMOMUAQULNEQK-QCUIPMNBSA-N 307.349 2.917 30 50 DFEA COc1cc(C#N)cc(Br)c1OC[C@H]1CCOC1 331081295 LWKHUOOUXKVHMT-VIFPVBQESA-N 312.163 2.745 30 50 DFEA N#Cc1cccc(C(=O)N[C@H](c2ccccc2)[C@H]2C[C@@H](O)C2)c1 252527656 DCFGUKISFYCZJM-FGTMMUONSA-N 306.365 2.800 30 50 DFEA C[C@@H]1CC(=NC(=O)[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)NO1 1362461852 FZEYKNDNEOGLFQ-JFUSQASVSA-N 310.300 2.630 30 50 DFEA Cn1cc(CNc2nnc([C@H]3Cc4ccccc4O3)o2)cc1C#N 191531163 ORQDMFSVQWMMAC-OAHLLOKOSA-N 321.340 2.568 30 50 DFEA C/C(=N\OCCN1CCCCC1)[C@@H]1COc2ccccc2O1 12343335 CRHBKGBQUXESLW-AATZCTEQSA-N 304.390 2.705 30 50 DFEA C[C@]1(C/N=C(/O)Nc2ccc(C(F)(F)F)nc2)CCOC1 330520032 GPUUDWUOUPMPRK-GFCCVEGCSA-N 303.284 2.853 30 50 DFEA C#CCCC1(CCC(=O)N2[C@H]3CCC[C@H]2c2c[nH]nc2C3)N=N1 2325891749 DCALSRKHIDJLEC-WFASDCNBSA-N 311.389 2.744 30 50 DFEA C=C/C(O)=N/C1CCN(c2ccccc2S(=O)(=O)CC)CC1 328600175 WJZBWNFBWWIIAJ-UHFFFAOYSA-N 322.430 2.592 30 50 DFEA C=CCOc1ccccc1N1CCN(CCCCCO)CC1 96026565 QNXGZUAAEBYBKM-UHFFFAOYSA-N 304.434 2.536 30 50 DFEA Cc1cccc([C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)c1C 170613767 GDWQVOOJTGKHKX-INIZCTEOSA-N 305.337 2.973 30 50 DFEA Cn1cc([C@@H]2OCC[C@H]2CNc2ncc(C#N)cc2Cl)cn1 591193153 YJHJQXPIKPNFLB-SMDDNHRTSA-N 317.780 2.530 30 50 DFEA C[C@H](CNC(=O)[C@@H](C)c1ccccc1)CNc1ccc(C#N)nc1 1104031347 UIZSPIUELSDSBF-GJZGRUSLSA-N 322.412 2.921 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CCCc3scnc32)N=N1 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30 50 DFEA Cc1noc([C@H]2CCCCN2Cc2cc(C#CCO)cs2)n1 828644632 OTVAMSQOABXDEM-OAHLLOKOSA-N 317.414 2.511 30 50 DFEA C/N=C(/NCc1csc(C(F)(F)F)c1)N1CCCOCC1 1616033091 KNFGXXHRCJJOEH-UHFFFAOYSA-N 321.368 2.565 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)Cc2ccc(Cl)cc2)cc1 5044222 KFBNBKNUFBMMNT-UHFFFAOYSA-N 318.760 2.755 30 50 DFEA CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OC(C)C 6884152 MWVWXYADAVZWHL-OAHLLOKOSA-N 304.415 2.856 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](C)N(C)c2ccccc2)N=N1 952880753 IRWNMVGJMRSMCP-OAHLLOKOSA-N 312.417 2.983 30 50 DFEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)N(C)Cc1scnc1C 281760689 ITLHMTKJYODFKB-TZMCWYRMSA-N 309.435 2.574 30 50 DFEA CCC#CCN1CCC[C@H](CNC(=O)c2sccc2C)C1 952987827 JVJOCPUYFNJZOH-OAHLLOKOSA-N 304.459 2.912 30 50 DFEA Cc1cc(C)c(C#N)c(N2CCc3[nH]nc(C4CC4)c3CC2)n1 1857672043 GGRFLEOLASWISD-UHFFFAOYSA-N 307.401 2.776 30 50 DFEA C=CCNC(=O)C1CCN(c2nc3ccc(Cl)cc3o2)CC1 1857711590 IGPOGCNVCXMIKC-UHFFFAOYSA-N 319.792 3.000 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H]2[C@H]2CCCOC2)N=N1 952883415 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N#Cc1cc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)ccn1 285065753 OXJABGSNCDSIMD-XJKSGUPXSA-N 301.296 2.544 30 50 DFEA O=C(Nc1cc(/N=C2\C=C(O)NC2)ccc1O)C1CCCCC1 1848443887 YDENFEVMUABDAJ-CPNJWEJPSA-N 315.373 2.986 30 50 DFEA C=CCc1ccc(OCCN2C[C@H](C)O[C@@H](C)C2)c(OC)c1 20168121 JUXXSMUBYNMCER-GJZGRUSLSA-N 305.418 2.912 30 50 DFEA CC[C@@H](c1ccncc1)N(C)CC(=O)NCc1cccc(C#N)c1 354827881 KUPSGJUOJPIKQP-SFHVURJKSA-N 322.412 2.653 30 50 DFEA COc1ccc(CNc2snc(C)c2C#N)c(OC)c1OC 253415234 KCNQATLLGHEHBO-UHFFFAOYSA-N 319.386 2.961 30 50 DFEA N#Cc1ccccc1OCCN1CC[C@@H](O)c2ccccc2C1 373120688 ABFPGBWDFWGYQH-GOSISDBHSA-N 308.381 2.876 30 50 DFEA N#CCCC[C@H](NC(=O)N1C[C@H](F)C[C@H]1CO)c1ccccc1 458829457 FSCJYBUERUWYAP-PMPSAXMXSA-N 319.380 2.536 30 50 DFEA C=CCc1cc(CN2CCC[C@H](N)C2)cc(OCC)c1OC 426621649 LYZMGTJOIQUGEQ-INIZCTEOSA-N 304.434 2.746 30 50 DFEA CC1(C)CCCN(S(=O)(=O)Cc2cccc(F)c2)[C@@H]1C#N 408401754 HVLVYMKNZWQIAE-CQSZACIVSA-N 310.394 2.670 30 50 DFEA N#Cc1c(NC(=O)CCc2ccccc2)ncc2c1COCC2 585125469 UCQMFCNIDJVWDP-UHFFFAOYSA-N 307.353 2.597 30 50 DFEA CC1=C(C)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O 1802642 CMUQFECVLNBHSH-PEZBUJJGSA-N 305.355 2.532 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1CNCc1cc(C#N)cs1 328625580 DHDGUQGPDWLIQO-XJKSGUPXSA-N 316.430 2.704 30 50 DFEA C=CCN(Cc1ccco1)Cc1ccccc1OCC(=O)O 55344273 XMEHUABQPHXSPD-UHFFFAOYSA-N 301.342 2.931 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2ncc(C)s2)cn1 328634271 TXXYVDSNZPJEKW-GXTWGEPZSA-N 320.418 2.902 30 50 DFEA COc1ccccc1[C@H]1CCN(C(=O)c2ccc(C#N)nc2)C1 153005494 HAIVXMOEVPATFP-AWEZNQCLSA-N 307.353 2.592 30 50 DFEA N#Cc1ccc(CC(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)cc1 282465658 ICYKWHQTWMBLLV-QZTJIDSGSA-N 324.355 2.574 30 50 DFEA CC(C)(O)C#Cc1ccc(CN2CC(c3ccncc3)C2)cc1 72157161 DNTHODXCPLSLGH-UHFFFAOYSA-N 306.409 2.803 30 50 DFEA O=C1O[C@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F 95671257 CWRPQPNYDDMAMA-STHAYSLISA-N 310.043 2.609 30 50 DFEA CN(Cc1ccccn1)[C@H]1CCCN(c2cccc(C#N)n2)CC1 275856514 XESUKXFTUKSIGK-SFHVURJKSA-N 321.428 2.839 30 50 DFEA CC(=O)NCCNc1c(Br)cc(Cl)cc1C#N 225536615 ARSGMQWECLJHRV-UHFFFAOYSA-N 316.586 2.522 30 50 DFEA CCc1cc(N=C(O)c2coc(C3CCOCC3)n2)nc(C)n1 329978307 HHNCMKFRHFNNMZ-UHFFFAOYSA-N 316.361 2.866 30 50 DFEA C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)o2)c2ccccc21 1077755 FJAJVQUCTXRKGR-SFHVURJKSA-N 311.337 2.581 30 50 DFEA C#CCSc1nc2sc3c(c2c(=O)n1CC=C)CCC3 2694763 RQAQETALVXQPPT-UHFFFAOYSA-N 302.424 2.858 30 50 DFEA COc1cccc(C(=O)c2ccc(C(=O)NC(C)(C)C#N)cc2)c1 225440529 ZNZMPUFSMIHNCG-UHFFFAOYSA-N 322.364 2.958 30 50 DFEA C=CCn1cc(CNCc2ccc(OC)c(OC)c2)c(C)n1 55359110 SEBRPHVBOSSNLO-UHFFFAOYSA-N 301.390 2.685 30 50 DFEA N#C[C@@H]1CCC[C@@H](NC[C@H](c2ccccc2)N2CCOCC2)C1 248898642 UFTYNIFGLBXPIU-BHIYHBOVSA-N 313.445 2.732 30 50 DFEA C=CC[C@@H](CO)NC(=O)c1ccccc1NCc1ccco1 252480843 CESZCUITGBGVSG-ZDUSSCGKSA-N 300.358 2.559 30 50 DFEA Cc1ccc(C(=O)Nc2cnn(-c3ncccc3C#N)c2)c(F)c1 359533184 LIMCRYWARAWOHI-UHFFFAOYSA-N 321.315 2.839 30 50 DFEA COC(=O)Cc1ccccc1C(=O)N(C)Cc1ccc(C#N)cc1 253405514 NGNYSFSNRMXAGT-UHFFFAOYSA-N 322.364 2.546 30 50 DFEA CC1(C)CN(C(=O)c2ccccc2OCC#N)[C@@H]2CCC[C@H]2O1 367010162 KQNNBRBXIJMDQS-GDBMZVCRSA-N 314.385 2.761 30 50 DFEA COc1nccc(N2CCC[C@@H](OCc3cccnc3)C2)c1C#N 77322420 RZPHJHLHPXYDTJ-OAHLLOKOSA-N 324.384 2.542 30 50 DFEA CC1(C)OB(c2ccc([C@@H](O)C(F)(F)F)cc2)OC1(C)C 198125873 VBXSVIYLABOQFL-LLVKDONJSA-N 302.101 2.582 30 50 DFEA N#Cc1cc2c(nc1NCCc1noc(C3CC3)n1)CCCC2 826773339 WDJHBIYJWGAVQN-UHFFFAOYSA-N 309.373 2.747 30 50 DFEA COC(=O)[C@H](N[C@@H]1CC[C@@H](SC)C1)c1cccc(C#N)c1 221837768 RJBDEJWICRXRQA-RBSFLKMASA-N 304.415 2.646 30 50 DFEA N#Cc1ccc(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)cc1Cl 408171491 KDZZOUQUNSTGQN-IMJJTQAJSA-N 306.793 2.578 30 50 DFEA COc1ccc(CNC[C@H]2OCCc3ccccc32)cc1C#N 371799674 RZZSBAWCWBGMGM-LJQANCHMSA-N 308.381 2.970 30 50 DFEA COc1cccc(N2CCN(c3ccc(C#N)cn3)C[C@H]2C)c1 2325713425 HOCULRGVWCTDTE-CQSZACIVSA-N 308.385 2.677 30 50 DFEA N#Cc1ccc(N2CCC(n3ncc4ccccc43)CC2)nc1N 2325775618 RLQJEZSAUULFPS-UHFFFAOYSA-N 318.384 2.727 30 50 DFEA C=CCc1cc(OC)ccc1OCCOCCn1ccnc1 3461700 DHPXMAHLLYVJLY-UHFFFAOYSA-N 302.374 2.716 30 50 DFEA C=CCOc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 8500041 LCBARPKTTZXPPJ-UHFFFAOYSA-N 308.337 2.850 30 50 DFEA Cc1nc[nH]c1-c1cc(-c2ccc3c(c2)OCO3)nc(N)c1C#N 67726115 LYZRVKVTEWGQBF-UHFFFAOYSA-N 319.324 2.630 30 50 DFEA Cc1ccc(C#N)c(N2CC[C@H](C(=O)N(C)c3ccccc3)C2)n1 253419465 UYHNGDSIBWJBIF-INIZCTEOSA-N 320.396 2.751 30 50 DFEA CC[C@H](C)OC/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328635715 UXPRGRLYGQTHJS-QRTARXTBSA-N 305.422 2.846 30 50 DFEA N#Cc1cccc(C[C@@H]2CC[C@H](CN3CCSCC3)O2)c1 72425987 YDVGPXACAKYXGZ-DLBZAZTESA-N 302.443 2.697 30 50 DFEA N#C[C@@H]1CC[C@@H](S(=O)(=O)N[C@@H]2CCCc3ccccc32)C1 585079561 KXPJOKQAFKTLHV-XNRPHZJLSA-N 304.415 2.676 30 50 DFEA N#Cc1nccnc1Nc1ccc(NC(=O)CC(F)(F)F)cc1 253397966 HPPVJPUKMUUMPP-UHFFFAOYSA-N 321.262 2.983 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccccc1C#N 284655961 NNNZOSUZYLFAJV-FGTMMUONSA-N 300.402 2.574 30 50 DFEA C[C@H](C(=O)N1CCCC1)N1CCC(C#N)(c2ccccc2)CC1 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CN(Cc1ccccn1)Cc1cn(C)nc1-c1ccc(C#N)cc1 350461949 OUKKECUCBXCEPX-UHFFFAOYSA-N 317.396 2.986 30 50 DFEA N#Cc1ccc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)cc1 91895793 HQJPDDDSCPHTTL-UHFFFAOYSA-N 323.440 2.925 30 50 DFEA Cc1[nH]c(CN2CCC(C3CCN(C)CC3)CC2)cc1C#N 584901020 PSMKAYCEPKBEPR-UHFFFAOYSA-N 300.450 2.749 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc(F)c(C(=O)O)c2)N=N1 1616032696 WHSLVNUBBKKNKX-UHFFFAOYSA-N 303.293 2.818 30 50 DFEA COc1ccccc1N1CCN(/N=C\c2ccc(F)cc2)CC1 5052903 DBGSEKJWIBEPDF-ZHZULCJRSA-N 313.376 2.990 30 50 DFEA Cc1cc(/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)c(C)o1 328587588 CHNBYSAERIIUJQ-LSDHHAIUSA-N 303.362 2.773 30 50 DFEA CC1(C)OB(c2cc(F)ccc2OC[C@H]2CCOC2)OC1(C)C 309944940 DAJIPHBENPVRPR-LBPRGKRZSA-N 322.185 2.540 30 50 DFEA CCN(C[C@H](C)C#N)C(=O)C1CCC(NC(=O)C(C)(C)C)CC1 331007011 WRHCWQYMUDDQMO-WLYUNCDWSA-N 321.465 2.716 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3ncccc3Cl)C2)n1 328614117 VJWJNZYEKQKGND-NSHDSACASA-N 305.769 2.991 30 50 DFEA OC(=Nc1nnc2n1CCCC2)[C@@H]1C[C@@]12CCOc1ccccc12 329336185 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308.422 2.504 30 50 DFEA C=CCCC(=O)N1C[C@@H](O)[C@H](Cc2ccnc3ccccc23)C1 1529120861 PVYMLBIBDDXKHF-CRAIPNDOSA-N 310.397 2.563 30 50 DFEA COc1cc(Br)ccc1CN(C=O)[C@H](C)CC#N 1875325608 QOTNCNYGUZOWQT-SNVBAGLBSA-N 311.179 2.718 30 50 DFEA Cc1csc([C@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)n1 328636024 VHXQDNYKJRDTRC-DMDPSCGWSA-N 320.418 2.980 30 50 DFEA N#Cc1ncn(CC(=O)Nc2ccc3c(c2)oc2ccccc23)n1 253426671 VGDSJURTXWGNDZ-UHFFFAOYSA-N 317.308 2.688 30 50 DFEA Cc1c(C(=O)Nc2ccc(F)cc2C#N)cnn1-c1ccccn1 177562211 OQQDEEDUVOFKCO-UHFFFAOYSA-N 321.315 2.839 30 50 DFEA CCN1CCC2(CCCN(Cc3cc(C#N)c(C)[nH]3)C2)CC1 584892593 HWVUGRFWJKBVPK-UHFFFAOYSA-N 300.450 2.893 30 50 DFEA N#Cc1cccc(NC(=O)N2CCCC[C@H]2Cn2cccn2)c1 584907270 CKSXSHVNQDFFLA-INIZCTEOSA-N 309.373 2.841 30 50 DFEA N#Cc1cccc(N(C(=O)COC[C@H]2CCCO2)C2CCC2)c1 585126211 SEVZFXNGTHAWQZ-QGZVFWFLSA-N 314.385 2.639 30 50 DFEA C=CC[C@H](C(=O)N[C@@H]1CNc2c(c(C)nn2C)C1)c1ccccc1 1616031816 BIMKFFJMKPVRSS-HOTGVXAUSA-N 324.428 2.541 30 50 DFEA 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CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccc(F)c(C#N)c1 284733010 IKXUSCBKZWZOKK-CGTJXYLNSA-N 318.392 2.713 30 50 DFEA N#CC1(C#N)[C@@H]2CCCC[C@@]23OC(=N)[C@@]1(C#N)[C@@H](c1ccco1)O3 226940767 VEZFHWQYKDHODL-NSNWQYSKSA-N 322.324 2.788 30 50 DFEA C=CCO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@H]1OC 257356567 JAIKVKVCRZBFJN-REEYDVFISA-N 322.401 2.549 30 50 DFEA COC(=O)C[C@H]1CSCCN1[C@H](C)c1cccc(C#N)c1 189925420 HQCXLANSBQXTAL-DOMZBBRYSA-N 304.415 2.600 30 50 DFEA COC(=O)Nc1nnc(C/C(O)=N/c2ccccc2C)s1 4196940 PQEJUWSLTJMXKQ-UHFFFAOYSA-N 306.347 2.856 30 50 DFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2O 1772491716 YLTCTXBDDHSLCS-MJJLTSLDSA-N 304.430 2.852 30 50 DFEA Cc1nc([C@H]2CCCCN2CCOc2ccccc2C#N)n[nH]1 408473378 ZICIKPNNLIUMJB-OAHLLOKOSA-N 311.389 2.591 30 50 DFEA N#CC[C@@H]1C[C@@H]2[C@H](NCc3cccc4c3OCO4)CCC[C@H]2O1 253370129 MJYFXYIOUYXKLN-KLHDSHLOSA-N 314.385 2.745 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H](C(C)(C)C(=O)O)C2)N=N1 952880743 XCXYSOCZJUKDNK-ZDUSSCGKSA-N 319.405 2.692 30 50 DFEA O=C1C(Cl)=C(Cl)C(=O)[C@]2(Cl)[C@H]3C=C[C@@H](C3)[C@@]12Cl 101964269 IMTVCXFZYLBGDJ-XGMKGGNISA-N 311.979 2.989 30 50 DFEA C=C(C)COc1cccc(CN2CC[C@H](C(=O)NCC)C2)c1 55360464 FCMFFHBCCFDUMS-INIZCTEOSA-N 302.418 2.600 30 50 DFEA N#Cc1ccccc1-c1ccc(CN2C[C@H](F)C[C@H]2C(N)=O)cc1 285419685 ICHVBUBWDWHVQG-AEFFLSMTSA-N 323.371 2.623 30 50 DFEA N#CC1(NC(=O)c2ccncc2Br)CCCCC1 178186772 ZTCYVNBYSPPBFQ-UHFFFAOYSA-N 308.179 2.800 30 50 DFEA COc1c(Br)cc(Br)c(N)c1C#N 234806142 POIMHRRBPVGMFF-UHFFFAOYSA-N 305.957 2.674 30 50 DFEA Cn1cc(COC(=O)c2ccc(-c3cnco3)cc2)cc1C#N 170617229 PRNVDGHTBGOAIG-UHFFFAOYSA-N 307.309 2.909 30 50 DFEA N#Cc1ccc([C@@H](NC(=O)[C@H]2CO2)c2cccc(Cl)c2)cc1 1875373401 ZZEJDHQZOKVTQI-HZPDHXFCSA-N 312.756 2.816 30 50 DFEA CC(C)[C@H](NC(=O)/C=C/CN(C)C)c1ccc(F)c(C#N)c1 1875374387 NHCSWOZHYYMLPV-RTRPANQVSA-N 303.381 2.628 30 50 DFEA Cc1oc(C#N)cc1-c1nc([C@@]23OCCC[C@H]2C3(F)F)no1 2325762009 UVWWJULZIODUKU-MFKMUULPSA-N 307.256 2.781 30 50 DFEA C=CCN1C(=O)C2(OCCO2)c2c(Cl)ccc(Cl)c21 8019984 SXKQOCSZYAPLTQ-UHFFFAOYSA-N 300.141 2.726 30 50 DFEA C[C@H]1CCCN(c2cc(C(=O)N[C@@H]3CC[C@H](C#N)C3)ccn2)C1 331612285 KIJYYOINJCKHJF-OFQRWUPVSA-N 312.417 2.740 30 50 DFEA CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCCC2=O)N1O 5059187 MTBGVRPQCGBHAZ-OAHLLOKOSA-N 308.403 2.760 30 50 DFEA CN(C)C(=O)C1(/N=C(/O)[C@@H]2CCCCC(O)=N2)CCCCC1 328598177 KTBQTDTVNBAQJE-LBPRGKRZSA-N 309.410 2.633 30 50 DFEA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CCOC[C@H]2C#N)c1 173128400 UDFUGCGVLKNQPS-HUUCEWRRSA-N 316.401 2.637 30 50 DFEA C=CCOc1ccc(CN2CCN(CC)C(=O)C2)cc1CC=C 820505639 LWWQYUPIDJKWQW-UHFFFAOYSA-N 314.429 2.644 30 50 DFEA Cc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c(C)c1 5059413 CMEUCDYFROIYHV-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA C#CCN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O 4663154 VOTGQBNILCBKCV-NTCAYCPXSA-N 312.394 2.956 30 50 DFEA N#CC1(C(=O)NCCc2csc3ccccc23)CCOCC1 171763165 OTFLFIDMMANPDC-UHFFFAOYSA-N 314.410 2.880 30 50 DFEA COc1ccc(Cn2ccnc2[C@H](O)c2ccccc2)cc1C#N 154711855 YYDPSCXQALTUQW-GOSISDBHSA-N 319.364 2.893 30 50 DFEA COc1cc(N(CC(C)C)C(=O)c2ccc(C#N)cn2)ccn1 585125220 KRZBUAJCURGBKR-UHFFFAOYSA-N 310.357 2.660 30 50 DFEA C=CCNc1ccc(C(=O)NCc2nc(CC)cs2)cn1 14975149 SLMPXUSBLXCZPY-UHFFFAOYSA-N 302.403 2.628 30 50 DFEA C=CCNC(=O)N(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 225682108 PAVCXENAKFDITO-QWHCGFSZSA-N 315.200 2.779 30 50 DFEA C#CCCC1(CCC(=O)NCc2nc3cccc(F)c3[nH]2)N=N1 2325892274 HDGFBGHPVPYHKV-UHFFFAOYSA-N 313.336 2.674 30 50 DFEA C=CCn1cc(CN[C@@H](C)c2cn3ccsc3n2)c(C)n1 55326428 GWPUOVDAZIAYOF-LBPRGKRZSA-N 301.419 2.938 30 50 DFEA CC(C)c1noc([C@H](/N=C(/O)[C@@H]2CCCO2)C2CCOCC2)n1 328613502 SEPMAVDRPHCYRF-QWHCGFSZSA-N 323.393 2.796 30 50 DFEA O/C(=N/Cc1nccs1)N1CCC(c2nccs2)CC1 328712181 CGHYALDUYWNOOA-UHFFFAOYSA-N 308.432 2.893 30 50 DFEA C[C@H](C(=O)N[C@@H](C#N)c1ccc(F)cc1)N1CCCCCC1 331983705 LNNZMOBIVMGXKE-CJNGLKHVSA-N 303.381 2.771 30 50 DFEA N#Cc1ccnc(NCc2ccccc2CN2CCC(O)CC2)c1 283727531 HHPTZELYVNBUCR-UHFFFAOYSA-N 322.412 2.522 30 50 DFEA CC(C)N1CCC([C@@H](C#CCO)N(C)C2CCCCC2)CC1 96152029 KYSIDLHAGYCNSK-LJQANCHMSA-N 306.494 2.736 30 50 DFEA CCc1nccn1[C@H]1CCCN(c2nc3ccccn3c2C#N)C1 302123904 YXMDLTZYALOGJW-AWEZNQCLSA-N 320.400 2.806 30 50 DFEA Cc1ccc(N2CCC(OC[C@@H]3CCCCO3)CC2)nc1C#N 302602249 CJLWMNZWIURRDP-INIZCTEOSA-N 315.417 2.816 30 50 DFEA N#C[C@@H](NC(=O)[C@H](O)c1ccccc1Cl)c1ccc(F)cc1 408513728 TUFPGTSNVAETRW-HUUCEWRRSA-N 318.735 2.894 30 50 DFEA Cn1cc([C@@H]2CSCCN2Cc2ccc(F)c(C#N)c2)cn1 191206738 AXNCOTCKRYGNRH-INIZCTEOSA-N 316.405 2.721 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1CCCC[C@H]1C1CCOCC1 2325810466 MKZAEEDZJGVUTG-INIZCTEOSA-N 302.374 2.881 30 50 DFEA C#CCCS(=O)(=O)N1CCCCC[C@H]1c1ccc(OC)cc1 225392154 MCWMBTKCOGPUGG-KRWDZBQOSA-N 321.442 2.965 30 50 DFEA CCc1ncc(/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(CC)c2)s1 328628517 NTUFQONEZPRMHB-SMDDNHRTSA-N 320.418 2.757 30 50 DFEA CCCN(CCOC)C(=O)Nc1ccc(OCC)c(C#N)c1 97745233 UXTANVLWSGSTHO-UHFFFAOYSA-N 305.378 2.847 30 50 DFEA 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 248157899 JHOJRBWBQJIDGN-RGCMKSIDSA-N 304.353 2.814 30 50 DFEA N#Cc1nc(=NCc2cc(Cl)cc(Br)c2)cc[nH]1 1458433501 PYZYZAOYSXOLKV-UHFFFAOYSA-N 323.581 2.798 30 50 DFEA N#Cc1ccc(CN2CCC[C@@]23CCCN(C2CC2)C3=O)cc1 2356165663 FFVQRTKWUNKGDP-IBGZPJMESA-N 309.413 2.678 30 50 DFEA CCCCc1cn(CC2CCN(c3ccc(C#N)cn3)CC2)nn1 63870031 DQAKOCUVGGZKKS-UHFFFAOYSA-N 324.432 2.804 30 50 DFEA Cc1cc(C#N)cc(N2CC[C@@H](OCc3c(C)noc3C)C2)n1 367325908 GJKMBRKTZFYTOA-OAHLLOKOSA-N 312.373 2.662 30 50 DFEA CC1(C)OB(c2c(F)ccc(O)c2Br)OC1(C)C 675050748 SETHGHNSIQBWBM-UHFFFAOYSA-N 316.963 2.593 30 50 DFEA Cn1cc(Cl)c(C(=O)NC2(c3ccc(C#N)cc3)CCC2)n1 600088884 RRTOPFFCBMNNQW-UHFFFAOYSA-N 314.776 2.754 30 50 DFEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccccn1)CCCC3 126150 TTWGGHPHVVFYNG-VXLYETTFSA-N 324.409 2.922 30 50 DFEA O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccc2)CC1 230001 RYVNKLPZPBQMJK-NBVRZTHBSA-N 310.357 2.751 30 50 DFEA N/N=C(/C[C@H]1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1 5739486 SOAWDTRIBLFERE-SULWINFOSA-N 311.297 2.559 30 50 DFEA Cn1cc(/C(O)=N/Cc2cc(F)ccc2F)c([C@H]2CCOC2)n1 328633657 SSLCGRLJCPENJM-JTQLQIEISA-N 321.327 2.707 30 50 DFEA N#Cc1ccc([C@@H](O)COc2cccc3c2CCCC(=O)N3)cc1 377111275 AFTQTNYFDAFOCZ-KRWDZBQOSA-N 322.364 2.945 30 50 DFEA Cc1cc(C#N)nc(N2CCC[C@@H]2[C@H]2CCCC[C@@]2(C)O)n1 284487858 CERNFRQHDGJGBP-BFYDXBDKSA-N 300.406 2.567 30 50 DFEA CN1[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(F)c(C#N)cc1F)CC2 95527039 FGZWIOOEIIMUOU-NWDGAFQWSA-N 320.343 2.537 30 50 DFEA CC1(C)C(c2ccc(F)cc2)=[N+]([O-])[C@@]2(CCCC/C2=N\O)N1O 5046856 ZDHSGSNIFGCHCZ-HZGBGQKMSA-N 321.352 2.709 30 50 DFEA O/C(=N/[C@@H]1CCCc2occc21)c1c[nH]nc1[C@H]1CCOC1 328629961 PHYGJMYTPMWJCI-GXFFZTMASA-N 301.346 2.889 30 50 DFEA CC[C@](C)(O)c1cn(Cc2ccc(C#N)c3ccccc23)nn1 2325772762 BZYKQSBIBZNCCG-SFHVURJKSA-N 306.369 2.969 30 50 DFEA N#Cc1ccc(F)c(CNC(=O)N2CCC[C@H]2[C@H]2CCCO2)c1 241815999 SETNTXXSFOMXHX-JKSUJKDBSA-N 317.364 2.550 30 50 DFEA Cn1cccc1C=NN1CCN(Cc2ccccc2Cl)CC1 244866685 WAPTVQITJCEQMB-UHFFFAOYSA-N 316.836 2.830 30 50 DFEA C=CCO[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@@H](OC)[C@@H]1OC 257356566 JAIKVKVCRZBFJN-QRIFCXAISA-N 322.401 2.549 30 50 DFEA CC1(c2cc(N3CCN(Cc4ccc(C#N)cc4)CC3)[nH]n2)CC1 170599799 QEHBOUGSNKGJSN-UHFFFAOYSA-N 321.428 2.655 30 50 DFEA N#Cc1ccnnc1N1CCC[C@H](c2c[nH]c3ncccc23)C1 1120771052 JVVLSCNLUICXDH-ZDUSSCGKSA-N 304.357 2.609 30 50 DFEA C[C@@]1(c2ccc(Cl)cc2)CC(=O)N(CC#CC2CC2)C1=O 2325772401 NGTIKJMNURLQLQ-KRWDZBQOSA-N 301.773 2.770 30 50 DFEA C#C[C@@H](NC(=O)NCc1nccn1CCc1ccccc1)C(C)C 225592708 KWYGXIYTZSLTFT-QGZVFWFLSA-N 324.428 2.583 30 50 DFEA CC(C)c1nc([C@@H]2CCCN2/C(O)=N/C[C@H]2CCSC2)no1 328587825 JJXUHBNIFFXLIN-NEPJUHHUSA-N 324.450 2.997 30 50 DFEA CN1CC[C@@H](C/N=C(/O)N[C@H]2C=CCCC2)[C@@H]1c1cccnc1 328638422 WIVYIWXHYKOAHD-ULQDDVLXSA-N 314.433 2.687 30 50 DFEA C=CCn1cc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)c(C)n1 71747020 JHFQWUYXABFCBO-UHFFFAOYSA-N 304.357 2.889 30 50 DFEA C=C(C)CN(CC)C(=O)C(=O)Nc1cccc(-c2cnco2)c1 154654227 MYCKXYUJLCFHMN-UHFFFAOYSA-N 313.357 2.705 30 50 DFEA Cc1ccc([C@@H]2O[C@@]3(C)OC(=N)[C@@](C#N)([C@H]3C)C2(C#N)C#N)cc1 239402786 RDDORIYLESTKBE-WIRVQXDCSA-N 320.352 2.970 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S 5005734 DLCSHHLHAVJJHW-DHZHZOJOSA-N 306.368 2.982 30 50 DFEA C#Cc1cncc(NC(=O)N[C@@]2(c3ccccc3)CCOC2)c1 1875335276 ZKQWLQYWMBELKK-SFHVURJKSA-N 307.353 2.500 30 50 DFEA CCC(C#N)(CC)C(=O)Nc1ccc(F)c(N2CCOCC2)c1 888100539 FMRCVQWBSPDXKI-UHFFFAOYSA-N 319.380 2.931 30 50 DFEA N#CC[C@H]1C[C@H](N=c2cccc(-n3cnc4ccccc43)[nH]2)C1 2325789739 JSSMRWXMJFVPFP-HDJSIYSDSA-N 303.369 2.947 30 50 DFEA COc1cccc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)c1 390468 HLFNRDYZUQRWQO-HNNXBMFYSA-N 300.358 2.692 30 50 DFEA CCc1cc[n+](CC(=O)Nc2ccc(Br)cc2)cc1 3468492 ARTNZXGNKKETDZ-UHFFFAOYSA-O 320.210 2.938 30 50 DFEA N#Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@H]2O)ccc1F 286035286 SNYBUTLXJCTICZ-DJIMGWMZSA-N 316.376 2.853 30 50 DFEA CCN(CCN(C)C)C(=O)c1ccc(-c2ccc(C#N)nc2)cc1 426651953 CLNGVBUQPBAQIE-UHFFFAOYSA-N 322.412 2.644 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1CC=CCC1)CC2 91289576 UYERAQRBRVHFAK-INIZCTEOSA-N 316.445 2.760 30 50 DFEA COc1ccc(CC(=O)N2CCCC(C)(C)[C@H]2C#N)cc1F 277950145 OVTCSDBYUBXOSW-OAHLLOKOSA-N 304.365 2.918 30 50 DFEA COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(F)cc2)cc1 133281 DVJMADRFUULEDG-BOPFTXTBSA-N 322.361 2.537 30 50 DFEA C=C[C@@H](C)ONC(=O)N[C@@H](c1ccccc1)C1(CO)CCC1 864095748 ZSEUMZRXWVVQJM-HIFRSBDPSA-N 304.390 2.696 30 50 DFEA C=CCn1cc(CN(Cc2ccco2)[C@H](CC)CO)c(C)n1 55575608 WBBBTGOJVUJJAW-MRXNPFEDSA-N 303.406 2.744 30 50 DFEA Cc1cnc([C@H](C)/N=C(/O)N2CCC(c3cnn(C)c3)CC2)o1 329286626 OVHOMZNAMBSLGF-LBPRGKRZSA-N 317.393 2.571 30 50 DFEA CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21 36379291 SZYYBVWPURUFRR-UHFFFAOYSA-N 300.272 2.740 30 50 DFEA in-vitro Cc1cccc(OCC[N+]2C(=O)C(=NO)c3cc(C)ccc32)c1 343516978 UAZSBMUVLLKFEX-UHFFFAOYSA-N 310.353 2.873 30 50 DFEA CN(Cc1cnccn1)Cc1ccc(C#N)cc1Br 170592883 BKBLWNNGNMUPDY-UHFFFAOYSA-N 317.190 2.743 30 50 DFEA CC(=O)C1=C(C)NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)C1 1857526150 RKUGKDWKQPHFLS-CQSZACIVSA-N 314.385 2.631 30 50 DFEA Cc1ccnc(NC[C@H]2CC[C@@H](c3n[nH]c(C4CC4)n3)O2)c1C#N 1775959305 OTJGMZYVSCCRTA-OCCSQVGLSA-N 324.388 2.589 30 50 DFEA CC(=O)OCCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4948294 HDKKAHJUEPBTNF-NTEUORMPSA-N 324.293 2.634 30 50 DFEA C=C(C)C(C)(C)C(=O)NC[C@H]1CCCN(Cc2cc(C)[nH]n2)C1 67688978 CPHGFYLJGIHNMI-OAHLLOKOSA-N 318.465 2.649 30 50 DFEA N#Cc1cccc(C(=O)N[C@@H](c2ccccc2)[C@H]2C[C@@H](O)C2)c1 252527657 DCFGUKISFYCZJM-KSZLIROESA-N 306.365 2.800 30 50 DFEA N#C[C@H]1CN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CCN1Cc1ccccc1 241923251 UEGRSWBTKVCTFP-INDMIFKZSA-N 323.440 2.659 30 50 DFEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(Br)c1 275817 BLBWCVKSXVMBQQ-LBPRGKRZSA-N 309.163 2.666 30 50 DFEA N#CCc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)cc1 16579560 HCPGXNAAXJHTMQ-UHFFFAOYSA-N 304.346 2.834 30 50 DFEA OC[C@H](CN1CCCCC1)/N=C(/O)C1CCC(F)(F)CC1 328591705 UUQJHYXJDZCOLY-ZDUSSCGKSA-N 304.381 2.615 30 50 DFEA N#Cc1cccnc1NC[C@H]1CCc2nc(C(F)(F)F)cn2C1 328627186 MODLDNANBRFTBD-SNVBAGLBSA-N 321.306 2.843 30 50 DFEA Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1 815352693 YPXYRQBUNDRAFB-UHFFFAOYSA-N 309.373 2.786 30 50 DFEA C#CCCC1(CCC(=O)NCC(C)(C)N2CCC[C@H](C)C2)N=N1 952883374 WFZKHMLIYANFSZ-HNNXBMFYSA-N 318.465 2.969 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CN=c1cc(-c2ccccn2)nc(C)[nH]1 1875264234 FNELVEKDZPMMQB-KSSFIOAISA-N 310.401 2.662 30 50 DFEA C#CCCC1(CCNC(=O)C[C@H](C)n2nc(C)cc2C)N=N1 2325890963 IGEHMADHLJHYNI-AWEZNQCLSA-N 301.394 2.533 30 50 DFEA N#Cc1ccccc1OCc1ccc(C(=O)Nc2ncccn2)o1 253393168 VPNKQVCBMPFRML-UHFFFAOYSA-N 320.308 2.773 30 50 DFEA Cc1c(C#N)c(N2CC[S@](=O)C[C@H](C)C2)nc2ccccc12 295105923 USEYVGRZHRSCAF-IPQOISQHSA-N 313.426 2.620 30 50 DFEA C=CCCC[C@H](NC(=O)CCCc1nn[nH]n1)c1ccccc1 899223516 YEAJKEZGCLPHQX-HNNXBMFYSA-N 313.405 2.736 30 50 DFEA N#Cc1ccc(NC(=O)CN2CCC(c3ccncc3)CC2)cc1 191672794 OOGSTCLLDYLIFN-UHFFFAOYSA-N 320.396 2.771 30 50 DFEA C=CCOC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3 2479778 RPYNZNVNIKZKHY-UHFFFAOYSA-N 314.337 2.698 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(Cl)cc1 4263691 QHUHKJJEVKWZDX-CYBMUJFWSA-N 306.749 2.697 30 50 DFEA C[C@H](NC(=O)NC[C@]1(C)CCCC[C@H]1O)c1ccc(C#N)cc1 252517393 HNVAXFYWDHGFMX-XCRHUMRWSA-N 315.417 2.860 30 50 DFEA CC(C)(C)c1cccc(OCCCn2nc(C#N)ccc2=O)c1 1615056150 VINVMWIRCADXBX-UHFFFAOYSA-N 311.385 2.882 30 50 DFEA C=CCCC[C@H](Cc1ccccn1)NCC(C)(C)C(=O)NC 1616040803 FCWVHPHZUSWOLI-MRXNPFEDSA-N 303.450 2.711 30 50 DFEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1CCOCC1 1775975268 GJWISAISNWUYAT-KGLIPLIRSA-N 313.332 2.793 30 50 DFEA O=C(/C=C\c1ccc(Br)cc1)c1cccc[n+]1[O-] 4566703 ZRUHJYOQDAHVEP-TWGQIWQCSA-N 304.143 2.979 30 50 DFEA CC(C)(C)C1CCN(CCCO/N=C/c2ccnc(O)n2)CC1 2325871260 FGENECZFRYCOTQ-CPNJWEJPSA-N 320.437 2.681 30 50 DFEA O/C(=N/CCOc1ncc(Cl)cc1Cl)N1CCCCO1 328686746 GLMHXDZBMYYWHI-UHFFFAOYSA-N 320.176 2.709 30 50 DFEA C=C(C)COc1ccccc1NC(=O)[C@@H]1CCN(CCOC)C1 952988064 NAADXZWJIQQUMX-OAHLLOKOSA-N 318.417 2.548 30 50 DFEA C[C@H](CC#N)NC(=O)C1(N(C(=O)OC(C)(C)C)C2CC2)CCC1 408523937 WGLPXDZXUYSEIS-GFCCVEGCSA-N 321.421 2.727 30 50 DFEA C=CCN(Cc1cccc(OC)c1)C(=O)[C@H](O)c1ccccc1 1506428425 ZHUGQFZLLFSRHN-GOSISDBHSA-N 311.381 2.943 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)CCCc2ccccc2)cc1 4318730 RUHRKHHBQBMAAR-UHFFFAOYSA-N 312.369 2.882 30 50 DFEA C[C@H](C(=O)N(C)C)N(C)Cc1ccc(-c2ccccc2C#N)o1 71721563 LAZANYJKQXQBOE-CYBMUJFWSA-N 311.385 2.727 30 50 DFEA C[C@@H]1CN(C[C@@H](O)CC2(C#N)CCOCC2)[C@@H]1c1ccccc1 599319198 XKYDJKIPPRQECW-NJAFHUGGSA-N 314.429 2.751 30 50 DFEA COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)cc1OC 176988 XOFQEFIJRDWXKO-YBFXNURJSA-N 323.352 2.604 30 50 DFEA Cc1ccccc1OC[C@@H]1CCCN(c2nccnc2C#N)C1 1506407407 RTTOPKYBODTFHW-OAHLLOKOSA-N 308.385 2.952 30 50 DFEA COc1cc(CN2CCC[C@H]2Cn2ccnc2C)ccc1C#N 375999439 KWEAWYOSLLIQMQ-KRWDZBQOSA-N 310.401 2.736 30 50 DFEA C[C@H]1[C@@H](C)N(c2ccc(C#N)nn2)C[C@@H](C)N1Cc1ccccc1 404453389 ZRKWHIGGFQUUAA-OWCLPIDISA-N 321.428 2.836 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(C)cc1 52854 OHZHNVRRMIGRMW-MRXNPFEDSA-N 308.337 2.879 30 50 DFEA CCOC(=O)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2o1 170004038 JCWUDZZNOPDJCV-UHFFFAOYSA-N 316.162 2.909 30 50 DFEA Cc1cccc(C2=CCN(C(=O)C3(C#N)CCOCC3)CC2)c1 180459684 XEFKIOGWMCVXNO-UHFFFAOYSA-N 310.397 2.931 30 50 DFEA Cc1cc(C#N)c(O)nc1C(=O)Nc1nc(C2CCC2)cs1 1448585656 RVMHCBYUABOCFP-UHFFFAOYSA-N 314.370 2.944 30 50 DFEA N#C[C@H](C(=O)C(=O)Nc1nccs1)c1ccccc1Cl 5717613 IDKTYFMVOWEMNZ-VIFPVBQESA-N 305.746 2.611 30 50 DFEA C=CCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1CCC 12274655 UAOQIPRDRYKFMU-UHFFFAOYSA-N 304.781 2.789 30 50 DFEA CC1(C)OB(c2ccnc(OCc3ccccc3)c2)OC1(C)C 169935465 ZUTVWJSOONXWSV-UHFFFAOYSA-N 311.190 2.960 30 50 DFEA COC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)c1cccc(C#N)c1 252508768 XSYWSALEZWRWBI-CQSZACIVSA-N 322.364 2.762 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H]2COc3ccccc3C2)N=N1 2325891978 SMFNWMWMYNFEOK-AWEZNQCLSA-N 311.385 2.710 30 50 DFEA FC(F)C(F)(F)COCOCOCC(F)(F)C(F)F 2145593 BUXQDRWWTLOEOK-UHFFFAOYSA-N 306.149 2.752 30 50 DFEA C[C@H]1CN(CCCCNc2nccc(C#N)c2Cl)C[C@H](C)O1 225652809 BVXMCMSARVZRHG-STQMWFEESA-N 322.840 2.908 30 50 DFEA C=CCN(C(=O)c1cccc(NCC(=O)O)c1)C1CCCC1 55576289 GELDTXOUWNLRBG-UHFFFAOYSA-N 302.374 2.754 30 50 DFEA COc1ccc(OCC/N=C(/O)N2CC3(CCCC3)C2)cc1 330265093 YTMFKTAXRPNXOJ-UHFFFAOYSA-N 304.390 2.864 30 50 DFEA CC[C@H](CC#N)NC(=O)CNc1ccc(Br)cc1C 252485434 GVOZSPWNGOFLLN-GFCCVEGCSA-N 324.222 2.978 30 50 DFEA CO[C@@H](C)C(=O)N1/C(=N\Cc2ccccc2)SCC1(C)C 126860258 ZUMYYOHTMTWZLF-FUYOWACXSA-N 306.431 2.932 30 50 DFEA N#Cc1ccc([C@H](O)COc2cccc3c2CCCC(=O)N3)cc1 377111276 AFTQTNYFDAFOCZ-QGZVFWFLSA-N 322.364 2.945 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H]2CN2CCCCC2)N=N1 952882408 QPLLMNTYZCLLFD-MRXNPFEDSA-N 316.449 2.819 30 50 DFEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2O 4706359 XBDIPICFPCBNBB-RUOITVIXSA-N 302.414 2.626 30 50 DFEA in-vitro C[C@@H]1CN(C(=O)CNc2cccc(C#N)c2)Cc2ccccc2O1 346666948 IBAKNNAUPKWGCZ-CQSZACIVSA-N 321.380 2.780 30 50 DFEA CC(C)(C#N)c1ccccc1CN1CCn2c(nnc2C2CC2)C1 252571668 YHGCYXPBKYDKLD-UHFFFAOYSA-N 321.428 2.972 30 50 DFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 86246 QXZCEKVRMZMOKL-AWEZNQCLSA-N 313.353 2.541 30 50 DFEA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1B1OC(C)(C)C(C)(C)O1 1775956166 XTFAAXSMYXSFJP-SRVKXCTJSA-N 309.215 2.873 30 50 DFEA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1B1OC(C)(C)C(C)(C)O1 1775956165 XTFAAXSMYXSFJP-SDDRHHMPSA-N 309.215 2.873 30 50 DFEA C[C@H]1CCN(c2cc(C#N)ccc2[N+](=O)[O-])C[C@H]1n1ccnc1 274258343 MEFJNSNRIFCPII-BLLLJJGKSA-N 311.345 2.750 30 50 DFEA C=CCN1C(=O)[C@@](O)(c2c[nH]c3ccccc23)c2ccccc21 2463871 UOLSQXLXIGQLGU-IBGZPJMESA-N 304.349 2.936 30 50 DFEA biogenic CN(C)c1cc(N/N=C/C=C/c2ccccc2)nc(N(C)C)n1 4673140 PKWOPMHQXKTXCX-BUJDNCMTSA-N 310.405 2.720 30 50 DFEA COCCOCC/N=C(/O)CC[C@H](c1ccccc1)N(C)C 328592761 MYPSFZOKKPQXJA-MRXNPFEDSA-N 308.422 2.689 30 50 DFEA CCn1c(SCC(=O)N2CCC[C@@H]2C#N)nc2ccccc21 1875370120 CAEGQRCCRSWNBY-GFCCVEGCSA-N 314.414 2.663 30 50 DFEA CC(C)(C)c1ccc(NC(=O)Nc2ccn(CCC#N)n2)nn1 170605379 JVILFNKLBPUJRT-UHFFFAOYSA-N 313.365 2.528 30 50 DFEA Cc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)o1 126255 VGGQPOMYDOBMND-OVCLIPMQSA-N 303.343 2.607 30 50 DFEA COc1ccc(C#N)cc1CN1CC[C@H](c2nc(C3CC3)no2)C1 346210015 OSOOGLWXNZNRCI-AWEZNQCLSA-N 324.384 2.817 30 50 DFEA C=C(C)COc1cccc(C(=O)N[C@H](CCSC)C(=O)O)c1 55255040 LAHBLNIKWIKJDA-CQSZACIVSA-N 323.414 2.578 30 50 DFEA N#Cc1ccc(N2CC[C@@](O)(Cc3cccc(Cl)c3)C2)cn1 253420569 KBMALLDOUCXGOV-QGZVFWFLSA-N 313.788 2.791 30 50 DFEA CC(C)(O)CCc1cccc(C(=O)N2CCC(C#N)CC2)c1 72434612 LWCINZJBHRBMQW-UHFFFAOYSA-N 300.402 2.766 30 50 DFEA CCN(CC)C(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1 261493729 IDMCPMBOPRUQCZ-UHFFFAOYSA-N 309.240 2.529 30 50 DFEA Cc1ccc(/N=C(\N2CCOCC2)n2nc3ccccc3n2)cc1 5698484 LRKAMOIBKCYJPI-VHEBQXMUSA-N 321.384 2.608 30 50 DFEA COc1ccccc1N1CCN(/N=C(\C)c2ccncc2)CC1 13382283 ZMWRAPUIEMKCQD-HMMYKYKNSA-N 310.401 2.636 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccsc3)C2)n1 328613300 RLSLNCGGBPODRM-LBPRGKRZSA-N 304.375 2.640 30 50 DFEA C=C(C)COc1ccc(C(=O)NCC[C@@H]2CCCN2C)cc1 55401190 AMYNNDAZHLGDOB-INIZCTEOSA-N 302.418 2.856 30 50 DFEA COc1ccccc1[C@@H]1CCCN1C(=O)c1ccc(C#N)nc1 115361013 UZMZHFCSRBXIES-INIZCTEOSA-N 307.353 2.939 30 50 DFEA N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(-n2ccnn2)c1 302137852 CDNRSFGYBRYBMS-UHFFFAOYSA-N 307.269 2.839 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3CC=C[C@H]3C2(C)C)cc1 6923475 SPKYUHZUMBVGAS-WSOBLFMISA-N 304.415 2.861 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1cnn(C)c1 328631830 RJXOYBSPQZDPND-SNVBAGLBSA-N 305.407 2.631 30 50 DFEA C#CCCC1(CCC(=O)NCc2nc(C3CC3)cs2)N=N1 2325886055 GTGSWOWQLIPJFN-UHFFFAOYSA-N 302.403 2.992 30 50 DFEA CC(C)CNC(=O)c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 170004120 OVORHAJHCOUZRW-UHFFFAOYSA-N 321.201 2.511 30 50 DFEA Cn1cnnc1N=C(O)[C@@H]1C[C@]12CCOc1ccc(Cl)cc12 328604052 IGCYNKYVIUXFGV-NHYWBVRUSA-N 318.764 2.797 30 50 DFEA N#Cc1ccc(C(=O)N[C@@H](Cn2ccnc2)c2ccccc2)cc1 223351264 CDGLNGPMIJBQMG-SFHVURJKSA-N 316.364 2.926 30 50 DFEA 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 248113326 ZAKGZFLBUUMGST-BYWHFUISSA-N 304.411 2.991 30 50 DFEA O=C[C@]12[C@H]3[C@@H]4C=CC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@H]6[C@@H](CC[C@H]6O[C@H]1[C@@]45F)[C@H]32 254790821 LKMKWKSTOODVSM-OATHXREISA-N 312.384 2.631 30 50 DFEA CSC[C@@H](C)C(=O)N1CCC(c2ccc(C#N)cn2)CC1 863948434 RCNBQKALNYYVHW-GFCCVEGCSA-N 303.431 2.658 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCN(C)[C@@H]2c2ccccc2)N=N1 952881161 LBBCWMSEQLMRHL-FUHWJXTLSA-N 324.428 2.904 30 50 DFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccn1 19536477 BSNPQOYJZCZKTL-QGZVFWFLSA-N 312.369 2.613 30 50 DFEA CN(C)c1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1 1299906 WKNZPZITKFSLMW-WOJGMQOQSA-N 324.413 2.577 30 50 DFEA C=CCn1c(N/N=C/c2ccc(O)cc2)nc2ccccc2c1=O 4750941 LEDHKHXTGQUQCZ-XDHOZWIPSA-N 320.352 2.734 30 50 DFEA N#CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19229901 SGVXWYLWBLENCP-UHFFFAOYSA-N 319.408 2.834 30 50 DFEA in-vitro Cc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1 2967042 CBESTUPXMJQIMH-CIAFOILYSA-N 322.368 2.927 30 50 DFEA CCOP(=O)(OCC)[C@@H](OC(N)=O)c1ccc(C#N)cc1 22343219 NVEBNKFOJCXOHQ-GFCCVEGCSA-N 312.262 2.918 30 50 DFEA CN(C)c1ccc(/C=C/C(=O)c2ccc(O)c([N+](=O)[O-])c2)cn1 121364476 VYTPQHPKABCHHP-ZZXKWVIFSA-N 313.313 2.658 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3c(C)noc3C)C2)n1 328641833 YBNRPBYEHCRMHN-ZDUSSCGKSA-N 303.366 2.543 30 50 DFEA N#Cc1ccc(N2CCC[C@H](NCC3=CCCOC3)C2)c(F)c1 127185330 XMBVOTKSXYTTKD-INIZCTEOSA-N 315.392 2.602 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCN(C)[C@H]1c1ccccc1 241644535 PRNWPQPDKWEYGS-ZJPYXAASSA-N 314.429 2.529 30 50 DFEA Cc1c(C#N)cccc1NC(=O)N1CCCN(CC(F)F)CC1 179881691 FOPAJJCELSGTIF-UHFFFAOYSA-N 322.359 2.671 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H](C(C)(C)C(=O)O)C2)N=N1 952880740 XCXYSOCZJUKDNK-CYBMUJFWSA-N 319.405 2.692 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(F)cc2)cc1 213788 YIYVUBGDHLQVPT-UHFFFAOYSA-N 308.334 2.849 30 50 DFEA CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 16082605 ZAECAOSXCPXBPI-UHFFFAOYSA-N 301.390 2.611 30 50 DFEA in-vitro C#CCOC(=O)CCCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 4953707 YTKSPBNRETZKMR-UHFFFAOYSA-N 324.720 2.533 30 50 DFEA CCC[C@@H]1O[C@@]2(C)OC(=N)[C@@](C#N)([C@@H]2CCC)C1(C#N)C#N 239173671 OKFIEFGVLZHEAZ-TWJWRFFLSA-N 300.362 2.869 30 50 DFEA COc1cc(C=NO)ccc1OCc1cccc(C(=O)O)c1 250389364 ROHOMDYTVTWLAA-UHFFFAOYSA-N 301.298 2.781 30 50 DFEA CC[C@H](CC#N)NC(=O)C(C)(C)[C@@H]1CCC[C@H](C(F)(F)F)N1 1417705850 OVDDGVXJFSWHTK-GRYCIOLGSA-N 319.371 2.894 30 50 DFEA COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)F 706060625 YLWZYVMLIYBJKE-UHFFFAOYSA-N 300.110 2.596 30 50 DFEA COc1ccc(OC)c([C@H]2C[C@@H]2C(=O)N(C)C2(C#N)CCC2)c1 191219350 BDLAONKUYRJCKL-HIFRSBDPSA-N 314.385 2.712 30 50 DFEA Cc1nn(C)c(C=Cc2ccncc2C#N)c1Br 1857531773 JAZJGGPVCCIBRE-UHFFFAOYSA-N 303.163 2.928 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C(C)C)=C2)cc1 15856833 YSZPUYITIHZCEN-LGMDPLHJSA-N 303.383 2.846 30 50 DFEA Cc1nc(C/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)sc1C 328645337 ZOUOUDKNKDFWSD-LLVKDONJSA-N 320.418 2.502 30 50 DFEA CCCCOC[C@H]1C[C@@H](CC#CCN2CCCCC2)C(=O)O1 1844061 QQCMENZGCLCHOB-IAGOWNOFSA-N 307.434 2.614 30 50 DFEA biogenic C=C(C)CN(CC)C(=O)C(=O)Nc1cc(C#N)ccc1Cl 154663048 JLPZMXONXHUYIV-UHFFFAOYSA-N 305.765 2.575 30 50 DFEA Cc1c(Cl)cnc(N2C[C@H](C)O[C@]3(CCCOC3)C2)c1C#N 241465911 NSYFXDZRSZDWLU-MEDUHNTESA-N 321.808 2.689 30 50 DFEA Cc1c(C#N)c(N2CC[S@@](=O)C[C@@H](C)C2)nc2ccccc12 295105920 USEYVGRZHRSCAF-AMXDTQDGSA-N 313.426 2.620 30 50 DFEA C=CCn1nc(C)c(C(=O)N[C@H](C)C(O)(CC=C)CC=C)c1C 670438230 SFMBLDDIWKNNOC-OAHLLOKOSA-N 317.433 2.688 30 50 DFEA C=CCN(CC=C)C(=O)C1CCN(C(=O)c2cccs2)CC1 12864638 CXBJGBPHQVBNKJ-UHFFFAOYSA-N 318.442 2.801 30 50 DFEA C/N=C1/c2cc3c(Br)c(OC)ccc3n2CCN1C 13118885 GVNIIKWNUMLECX-PEZBUJJGSA-N 322.206 2.734 30 50 DFEA Cc1nc(N/C(N)=N\C(=O)c2ccccc2)nc2ccccc12 13817520 WJSGMNIEESFJHZ-UHFFFAOYSA-N 305.341 2.505 30 50 DFEA C#Cc1cnc(N2CCC(c3c[nH]c4ncccc34)CC2)nc1 827443154 XZJVIBWDCODHDW-UHFFFAOYSA-N 303.369 2.718 30 50 DFEA C#CCCC1(CCC(=O)NCCc2nc3c(s2)CCC3)N=N1 2325886422 WUPPKBWPNRFOPV-UHFFFAOYSA-N 316.430 2.646 30 50 DFEA N#Cc1cn2nc(SCc3ccccc3Cl)nc2nc1N 4511216 YETQNVGFDRRMNJ-UHFFFAOYSA-N 316.777 2.524 30 50 DFEA C=C(C)COc1ccccc1CN1CC[C@@H](C(=O)NCC)C1 55327954 YQTUJFDFMBHXHJ-MRXNPFEDSA-N 302.418 2.600 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1C/N=C(/O)N(C)CC1(O)CCCCCC1 328588846 XCZLFYVKPVRYLN-HOTGVXAUSA-N 324.465 2.899 30 50 DFEA CC1CCN(c2nc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 198085481 DRJRWENMIHPXGX-UHFFFAOYSA-N 308.256 2.679 30 50 DFEA CN(C)/N=C/c1ccc(C(=O)[C@@H](O)c2ccc(Cl)cc2)o1 6176760 QFTUBHCAIZYMNP-VEJKBTLKSA-N 306.749 2.745 30 50 DFEA CC(C)N1C[C@]2(CCCN(c3ccc(C#N)cn3)C2)CCC1=O 77455155 KUXJVHURSRRAMJ-GOSISDBHSA-N 312.417 2.571 30 50 DFEA C[C@H](/N=C(/O)Nc1ncc(C(F)(F)F)s1)[C@@H]1CCOC1 330445751 RAOFXSCFRIXHTD-NKWVEPMBSA-N 309.313 2.913 30 50 DFEA N#Cc1cccc(CNC(=O)N2CCCC[C@@H]2c2cn[nH]c2)c1 170593117 RDGVFBUMCUTTGF-MRXNPFEDSA-N 309.373 2.718 30 50 DFEA O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCC(CO)CC1 140455782 NTICECSDNWSORF-UHFFFAOYSA-N 319.404 2.931 30 50 DFEA C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCC2CCCC2)C1=O 128420593 PJFUDYGIIJQHGW-SFHVURJKSA-N 311.385 2.906 30 50 DFEA N#Cc1cncc(N2CCC(N3CCc4cc(F)ccc43)CC2)n1 333900525 ZAIKWBQOSPSQBW-UHFFFAOYSA-N 323.375 2.519 30 50 DFEA N#Cc1cc2c(nc1NCC1(Cn3cccn3)CC1)CCCC2 584890872 MVCOHHAWLHQBKU-UHFFFAOYSA-N 307.401 2.921 30 50 DFEA CC(C)c1coc([C@@H]2CCCN2S(=O)(=O)CCCC#N)n1 1775996626 AVBXGNDDFXULQE-ZDUSSCGKSA-N 311.407 2.568 30 50 DFEA C=CCN(Cc1ccccc1C)C(=O)C(C)(C)N1CCOCC1 1506405152 LMHIIYOUZOBINE-UHFFFAOYSA-N 316.445 2.620 30 50 DFEA Oc1ccc2cc(Br)ccc2c1/C=N/n1cnnc1 295590 COAPGBRAOLPIRJ-UBKPWBPPSA-N 317.146 2.782 30 50 DFEA N#Cc1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)sc2c1CCC2 5725684 ZZXXMONTRRJGDO-WDEREUQCSA-N 316.382 2.714 30 50 DFEA COc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1OC 298442 PEWBLLTWIUOANU-UHFFFAOYSA-N 303.358 2.958 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(OC)c(O)c2)SC1=S 2891681 XPYQWSWXVUCWRN-XYOKQWHBSA-N 307.396 2.788 30 50 DFEA C=CCOC(=O)/C(=C\c1ccc(O)cc1)NC(=O)c1ccccc1 101271772 OQDHWIJOQJREJX-GHRIWEEISA-N 323.348 2.892 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2CNC(=O)c1cc(C#N)cn1C 328620888 HIEWPFVOMOHMSQ-GFCCVEGCSA-N 314.414 2.512 30 50 DFEA C[C@@H]1CCC[C@@H](C)C1NS(=O)(=O)c1ccc(F)c(C#N)c1 253427063 VLRFTCPGBRYEEJ-GHMZBOCLSA-N 310.394 2.800 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@@H]3C[C@H](O)CC[C@@H]3C1)CCCC2 450817805 YOXVZGXJBGXAFF-FRFSOERESA-N 311.429 2.819 30 50 DFEA CCN(CC)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 230549249 BPLNSCIWRQLTJE-UHFFFAOYSA-N 318.226 2.860 30 50 DFEA C[C@@H]1CCCN1S(=O)(=O)Nc1cccc(OCCCC#N)c1 185203955 JHZCZVQMMALYAT-CYBMUJFWSA-N 323.418 2.510 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@]3(CCCOC3)C2)N=N1 952881657 PHVXNALOROPNJM-MRXNPFEDSA-N 303.406 2.761 30 50 DFEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2cncn2C)N=N1 952881985 QQZYEHDEUCGDMB-CQSZACIVSA-N 313.405 2.829 30 50 DFEA C=CCCC(C)(C)OC(=O)C1CCN(c2cnccn2)CC1 170598117 RZZOBPLBWQIFRR-UHFFFAOYSA-N 303.406 2.981 30 50 DFEA CN(C)C(=N[C@H]1C[C@@H]1c1ccc(Br)cc1)N(C)C 170621547 WUDKVJWTGIJSMA-OLZOCXBDSA-N 310.239 2.784 30 50 DFEA O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 41683 MLIIONPKEBHBFW-LZYBPNLTSA-N 314.253 2.514 30 50 DFEA C#CC/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 328603305 FNPIUQKZJKFUEX-XJKSGUPXSA-N 313.332 2.679 30 50 DFEA Cc1nc(C/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)cs1 328612358 OMOAYIOKMKBUQN-DZGCQCFKSA-N 320.418 2.523 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)NCc2cccc(F)c2)C1 92081475 BMMKSOFSEOMGOT-QGZVFWFLSA-N 306.381 2.686 30 50 DFEA CC(C)(C)NC(=O)c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 170004077 AZIIKIFOIUIYHT-UHFFFAOYSA-N 321.201 2.653 30 50 DFEA CN(CCCC(=O)Nc1ccc(C#N)cc1)Cc1ccccn1 244874839 XIBZEUDXZAPKMV-UHFFFAOYSA-N 308.385 2.804 30 50 DFEA CCn1nc(C)c(/C=N/Nc2ccc(C(=O)O)cc2OC)c1C 170590906 YJHZTPGRSCNFND-RQZCQDPDSA-N 316.361 2.673 30 50 DFEA C=CCc1cc(OC)ccc1OCCN1C[C@H](C)O[C@@H](C)C1 20167915 LFLVRTYNIBGBPU-GJZGRUSLSA-N 305.418 2.912 30 50 DFEA Cc1cscc1N=C(O)N(C)C[C@@H]1CCn2ccnc2C1 328625934 LEHCKQPGJFMZNI-GFCCVEGCSA-N 304.419 2.993 30 50 DFEA CN1CCN(C(=O)c2ccccc2C#N)C[C@@H]1c1ccccc1 217862585 WINZVTFKUBYMNW-GOSISDBHSA-N 305.381 2.687 30 50 DFEA N#CC1(c2ccccc2)CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 426503643 YVXJFGMAAGTEHN-UHFFFAOYSA-N 320.396 2.985 30 50 DFEA C[C@@H](C(=O)N1CCCC1)N1CCC(C#N)(c2ccccc2)CC1 252488685 IWYDTDOQBMXOEV-INIZCTEOSA-N 311.429 2.555 30 50 DFEA CSC[C@H](C)C(=O)N1CCC(c2ccc(C#N)cn2)CC1 863948435 RCNBQKALNYYVHW-LBPRGKRZSA-N 303.431 2.658 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H](n3cc(C)cn3)C2)N=N1 952880309 FKKDCSFQWFFFHT-OAHLLOKOSA-N 313.405 2.711 30 50 DFEA S=C(N/N=C/c1ccc2c(c1)OCO2)NC1CCCCC1 6513325 CLTZTXNVQYXKIO-CXUHLZMHSA-N 305.403 2.546 30 50 DFEA C=CCc1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)c(OC)c1 20168123 JUXXSMUBYNMCER-HUUCEWRRSA-N 305.418 2.912 30 50 DFEA CN(C)CCCOc1ccccc1CN1CCC(C#N)CC1 215156324 ZYJQSBGTSKFOEY-UHFFFAOYSA-N 301.434 2.753 30 50 DFEA CC[S@](=O)[C@H]1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 253416765 VJGPOKAVBVLDKX-IFMYKAFSSA-N 321.402 2.958 30 50 DFEA Cc1nn(C)cc1-c1c(C)c(-c2ccc(O)cc2)nc(N)c1C#N 71748194 VTRKMIYJARYEJV-UHFFFAOYSA-N 319.368 2.925 30 50 DFEA C=CCN1C[C@@H](C)N(Cc2ccc(OC)c(COC)c2)C[C@H]1C 243901603 BDGSVASJAPZLFT-HZPDHXFCSA-N 318.461 2.922 30 50 DFEA COc1ccc2c(c1)CCN(Cc1cc(C#CCO)cs1)C2 828644677 YNTYQXZRAKYVRM-UHFFFAOYSA-N 313.422 2.659 30 50 DFEA COc1cc(F)ccc1NC(=O)c1cnn(CCC#N)c1C 585126266 UOYDPSYDCYEJAR-UHFFFAOYSA-N 302.309 2.505 30 50 DFEA COc1ccccc1N1CCN(/N=C/c2ccccc2O)CC1 230042 DDXOBFYNINANSM-XMHGGMMESA-N 311.385 2.557 30 50 DFEA CON1C(=O)CS/C1=N\c1ccc(Br)cc1 4509614 WVZKGWGWQRVULK-BENRWUELSA-N 301.165 2.573 30 50 DFEA CC1(C)OB(c2cncc([C@H](F)C(F)(F)F)c2)OC1(C)C 1857786640 PZCLUUXWDSFAQL-JTQLQIEISA-N 305.080 2.954 30 50 DFEA C=CCN1CCN(C(=O)[C@@H](CC)Oc2cccc(Cl)c2)CC1 20572958 IMOHBNSBEJNVEZ-MRXNPFEDSA-N 322.836 2.828 30 50 DFEA C=CCn1cc([C@H]2CC(=O)Nc3cc4[nH]ncc4cc32)c(C)n1 67654114 AFHBTJPZGSPETE-LBPRGKRZSA-N 307.357 2.728 30 50 DFEA O/C(=N/[C@@H]1CCc2c[nH]nc2C1)c1cccc([C@@H]2CCOC2)c1 328914276 QCQLRZIKARUNMH-HZPDHXFCSA-N 311.385 2.776 30 50 DFEA CC#CCCN1CCC(Nc2cc(OC)cc(OC)c2)CC1 156756440 JPPRNAOPTZFZQB-UHFFFAOYSA-N 302.418 2.994 30 50 DFEA CCN(C(=O)c1cc(C#N)c[nH]1)[C@@H](C)Cc1ccc(OC)cc1 177838400 MMQOPMJMNZMAQB-ZDUSSCGKSA-N 311.385 2.988 30 50 DFEA CC1(C)CN(C(=O)NCCCC#N)[C@H]1c1nccn1C1CC1 952894206 XLTXLVYRXJDQBW-ZDUSSCGKSA-N 301.394 2.614 30 50 DFEA CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)CCc1ccco1 328630055 PLHKIJAUEKFZNI-ZFWWWQNUSA-N 303.362 2.915 30 50 DFEA N#Cc1cnc(N2CCC[C@H](OCc3ccccc3F)C2)cn1 369540907 LKZQUHZOBKKQBE-HNNXBMFYSA-N 312.348 2.673 30 50 DFEA CN(C)c1ccc([C@H]2CCCN2c2cccc(F)c2C#N)nn1 591614688 VBNKQZZIBUPPKN-MRXNPFEDSA-N 311.364 2.895 30 50 DFEA Cc1cc(NC(=O)CC#N)nn1-c1ccc(Cl)c(Cl)c1 390834040 QSDGWNUOGNFZLO-UHFFFAOYSA-N 309.156 3.340 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1 209981 BLAOYKCOBJUCAU-UHFFFAOYSA-N 323.348 2.790 30 50 DFEA CN(C)c1ccc(-c2ccnc(N3CCC[C@H](C#N)C3)n2)cc1 2356148141 JEYXMFJEKVVWCQ-CQSZACIVSA-N 307.401 2.950 30 50 DFEA CC(C)n1cnc(C(=O)N2CCC[C@@]3(CCCCO3)[C@@H]2C#N)c1 328587956 LHBAGDACBXABEF-RDJZCZTQSA-N 316.405 2.531 30 50 DFEA OCCC/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328602893 DBDRAHSTIRQABN-SJLPKXTDSA-N 302.418 2.628 30 50 DFEA COc1nccc(N2CCN(Cc3cccc(C)c3)CC2)c1C#N 77470649 BJEAUCLYRWEQPX-UHFFFAOYSA-N 322.412 2.593 30 50 DFEA COc1ccc2c(c1)OC[C@H](CNC(=O)c1cccc(C#N)c1)C2 95516659 BBZUGULVQYWVSP-AWEZNQCLSA-N 322.364 2.548 30 50 DFEA CCN(Cc1cnn(CC)c1)C(=O)NCc1ccc(C#N)cc1 534632423 XFUOBVNRURHSRE-UHFFFAOYSA-N 311.389 2.506 30 50 DFEA CN(Cc1nc2ccccc2[nH]1)Cc1cc(C#CCO)cs1 828644655 SKZJQQJRVBEVCM-UHFFFAOYSA-N 311.410 2.600 30 50 DFEA N#Cc1ccc(F)c(CNC(=O)NCCC[C@@H]2CCCCO2)c1 186519835 PCPIACMAWWFCAK-HNNXBMFYSA-N 319.380 2.846 30 50 DFEA Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccnc1)CCCC3 126216 QDKHYRQWQKMOTR-VXLYETTFSA-N 324.409 2.922 30 50 DFEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC(C)C 5027761 GRDVGASZPRMLGI-INIZCTEOSA-N 302.374 2.938 30 50 DFEA COc1ccc2c(c1)[C@H](C)CN(C(=O)c1cc(C#N)c[nH]1)CC2 374433927 DDPYEYMCXHBGMI-GFCCVEGCSA-N 309.369 2.697 30 50 DFEA COC(=O)C1=C(Nc2cccc(C(F)(F)F)c2)SCC1=O 301703 ZTCZWWJNGYGXSR-UHFFFAOYSA-N 317.288 2.818 30 50 DFEA CN(C)c1ccc(-c2ccnc(N3CCC[C@@H](C#N)C3)n2)cc1 2356148140 JEYXMFJEKVVWCQ-AWEZNQCLSA-N 307.401 2.950 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCC(=O)NC1CCCC1 55402472 XLUJFULAUZTYKJ-GDBMZVCRSA-N 304.434 2.947 30 50 DFEA CCN(CC(=O)O)C1CC(/N=C(/O)c2cccc(C)c2C)C1 328649385 VBWYBUISPRUNPN-UHFFFAOYSA-N 304.390 2.546 30 50 DFEA C#CCSCCOC(=O)c1cccc(OCC(F)(F)F)n1 253424382 FFVDISQYFVVOIJ-UHFFFAOYSA-N 319.304 2.546 30 50 DFEA Cc1csc(C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c1 295396637 RXSVTGMLVUMUMC-CYBMUJFWSA-N 313.382 2.617 30 50 DFEA C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 256447315 NTHOJXSFNBUDMY-FYQPLNBISA-N 311.425 2.921 30 50 DFEA C[C@H](c1ccncn1)N(C)Cc1ccc(C#CC(C)(C)O)cc1 823652673 ZORLINIRCJOJOQ-OAHLLOKOSA-N 309.413 2.792 30 50 DFEA C=CCOc1ccc(C(=O)N2CCc3ncccc3C2)cc1OC 584908210 UAKGUSWFFWJPGP-UHFFFAOYSA-N 324.380 2.854 30 50 DFEA CCOC(=O)N1CCC([C@H](C)N[C@@H]2CCC[C@@H](C#N)C2)CC1 248752494 CDDZJMCWQUWDHZ-SQWLQELKSA-N 307.438 2.915 30 50 DFEA CC[C@@H]1CCCCN1CCNC(=O)c1c(F)cc(C#N)cc1F 154763721 HTATUIQJFMLSOH-CYBMUJFWSA-N 321.371 2.831 30 50 DFEA COCCOc1ccc(C(=O)N[C@@]2(C#N)CCC[C@H](C)C2)cc1 172310213 GIUCJDZTOZJSMV-KSSFIOAISA-N 316.401 2.914 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)NC1CCOCC1 328621523 HTWDSPNERRVXLU-NSHDSACASA-N 309.435 2.554 30 50 DFEA C[C@@H](CC#N)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1 282940330 DKEQVXNYQPQLQL-QMMMGPOBSA-N 306.272 2.706 30 50 DFEA N#Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@H]2O)ccc1F 286035296 SNYBUTLXJCTICZ-USXIJHARSA-N 316.376 2.853 30 50 DFEA O=[S@@+]1(O)CC[C@H](NC(=S)Nc2ccc3ccccc3c2)C1 334158963 MHMOHCSKAAAVFQ-AWEZNQCLSA-P 321.447 2.871 30 50 DFEA CCCCCCCCNC(=O)C1(n2cnnn2)CCCCC1 604418785 CFWWWEBFNVWVMW-UHFFFAOYSA-N 307.442 2.809 30 50 DFEA N#Cc1cc(NCc2nc3ccc(Cl)cc3[nH]2)nc(C2CC2)n1 585136483 HYSIAJARYMBMBH-UHFFFAOYSA-N 324.775 3.367 30 50 DFEA C=CCc1cccc(Cl)c1OCCON1C(=O)CCC1=O 2868524 QIQGDFOWLRCKRK-UHFFFAOYSA-N 309.749 2.528 30 50 DFEA COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(C)c1 3817189 ZFPZEYHRWGMJCV-ZHALLVOQSA-N 313.397 2.718 30 50 DFEA investigational COc1ccccc1[C@H](C#N)NC(=O)c1n[nH]c2c1CCCCC2 225605848 ZVEVFNCLULQFQN-HNNXBMFYSA-N 324.384 2.682 30 50 DFEA COc1ccc(C(=N/O)/C(=N/O)c2ccc(OC)cc2)cc1 100428997 WKHAEMSIWFZXOP-JRDMOELTSA-N 300.314 2.761 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)CCc1c(C)noc1Cl 281306982 IGLJXVLKDVSXBF-FZMZJTMJSA-N 312.797 2.666 30 50 DFEA C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O 229510168 PIBNPNQMBCENBX-XNJGSVPQSA-N 316.405 2.567 30 50 DFEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](c3cc[nH]n3)C2)cc1 39363315 OBMKTUALGYSVBI-GOSISDBHSA-N 323.440 2.912 30 50 DFEA C[C@]1(C/N=C(/O)Nc2cc(C(F)(F)F)ccn2)CCOC1 331202223 BHDCUWQAWIRTBO-GFCCVEGCSA-N 303.284 2.853 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccn(Cc3ccncc3)n2)N=N1 952880189 DIFXFMWONDXKNZ-UHFFFAOYSA-N 322.372 2.621 30 50 DFEA N#C[C@@H]1CC[C@H](S(=O)(=O)N[C@H]2CCCc3ccccc32)C1 585079559 KXPJOKQAFKTLHV-INWMFGNUSA-N 304.415 2.676 30 50 DFEA O=C1N=C(N/N=C/c2ccc(O)cc2)S[C@H]1c1ccccc1 448688 YEXJEGMLVKCGQM-FBJMNJBLSA-N 311.366 2.686 30 50 DFEA Cc1ccccc1OCCOc1cccc(/C=N/n2cnnc2)c1 4508487 ULGAPGDXCYUEJD-CIAFOILYSA-N 322.368 2.927 30 50 DFEA C[C@@H]1C[C@H](/C(O)=N/C[C@H](CO)Cc2cnn(C)c2)CC(C)(C)C1 328591494 LYWMSRVECKUGOA-BMFZPTHFSA-N 321.465 2.990 30 50 DFEA CC(C)c1ccc(S(=O)(=O)ON=C2C=CC(=O)C=C2)cc1 2868066 ZSDZZFJVGRVWPP-UHFFFAOYSA-N 305.355 2.566 30 50 DFEA Cc1csc([C@@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)n1 328636025 VHXQDNYKJRDTRC-NQBHXWOUSA-N 320.418 2.980 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)CCc2ccc(O)cc2)C1 91410986 YHJBPCRZIBTSIZ-SFHVURJKSA-N 303.402 2.502 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H]2c2cccnc2)o1 1506420153 WEJQDHANOGJEIZ-INIZCTEOSA-N 324.380 2.774 30 50 DFEA COc1ccc([C@H](CN(C)C)/N=C(/O)[C@@H]2C[C@@]23CCOC3)cc1 328906426 KSWPEVDKCLCUFP-XYJFISCASA-N 318.417 2.681 30 50 DFEA CCn1ccnc1[C@@H]1CCCN(c2ccnc(OC)c2C#N)C1 95510228 KHQOBWRBDKOTLZ-CYBMUJFWSA-N 311.389 2.562 30 50 DFEA N#Cc1ccc(N2CCC(O)(Cc3cccc(F)c3)CC2)cn1 184824755 BSWDFJZIZRIVLC-UHFFFAOYSA-N 311.360 2.666 30 50 DFEA C=C(Cl)CN(C)Cc1nnc2n1CCC[C@@H]2C(F)(F)F 952882887 LAAAMRYWVAIUFX-VIFPVBQESA-N 308.735 2.902 30 50 DFEA O=C(N[C@@H]1CCCc2nc(-c3ccccc3)sc21)[C@@H]1CO1 1875373394 ZSWHEXLLWNHTLM-YPMHNXCESA-N 300.383 2.703 30 50 DFEA C=CCC(=O)N1CCC[C@](CO)(Cc2ccc(F)cc2F)C1 12373147 PCYJAFNIZBWRLN-KRWDZBQOSA-N 309.356 2.685 30 50 DFEA CC(C)(NCc1nc(C(F)(F)F)no1)c1cccc(C#N)c1 2325803920 KGICEBFTPPEYRI-UHFFFAOYSA-N 310.279 2.985 30 50 DFEA CCN(CC#N)CC1CCN(C(=O)OCc2ccccc2)CC1 225513844 ATYHCVVLJVKTCK-UHFFFAOYSA-N 315.417 2.881 30 50 DFEA C=C/C(O)=N/[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 328597144 DWJDQIYRILULOX-NSHDSACASA-N 312.291 2.949 30 50 DFEA Cn1nccc1N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328619920 GKTRAOQWLURPMY-UKRRQHHQSA-N 300.362 2.524 30 50 DFEA CCOC(=O)c1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1 169747782 SDNLTAKTAMYAPV-UHFFFAOYSA-N 315.178 2.644 30 50 DFEA in-vitro C#CC(C)(C)OC[C@H](O)CN1CCC(Cc2ccccc2)CC1 12381123 CLQPIENHZHUQLM-LJQANCHMSA-N 315.457 2.730 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2CNc2nc(C)ccc2C#N)cn1 1857528200 OHPHUEMRGQMDCC-ZBFHGGJFSA-N 311.389 2.668 30 50 DFEA O=S(=O)(O)c1ccc(N/N=C2\CCc3ccccc32)cc1 4976279 JAVYGNRMYFQIRR-BMRADRMJSA-N 302.355 2.696 30 50 DFEA Cc1ccc(NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)nc1C#N 189992952 IHRWZQPGOZGBTM-INIZCTEOSA-N 320.396 2.722 30 50 DFEA C#CCCC1(CCC(=O)N2CC3(CCCC3)C[C@H]2C(=O)O)N=N1 2325900617 BVZQTLINSRPXOI-ZDUSSCGKSA-N 317.389 2.588 30 50 DFEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1C(=O)O 100149492 BLZHUECAIOIEOD-CYVLTUHYSA-N 322.324 2.575 30 50 DFEA CC(C)(C)O/C(O)=N/CC[C@H](/N=C(/O)C1CC(=O)C1)C(F)F 328598348 LQMTUCVQQYXXOJ-JTQLQIEISA-N 320.336 2.675 30 50 DFEA [N-]=[N+]=Nc1ccc(CCCC(=O)ON2C(=O)CCC2=O)cc1 136049902 GABYFSKFNUGGPB-UHFFFAOYSA-N 302.290 2.558 30 50 DFEA O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)Nc2ccc(Cl)cc21 565152 IWYASZYRBHUEJK-APHBUQMISA-N 317.728 2.745 30 50 DFEA Cc1cc(-c2cnc(N3CCC[C@@H](O)C3)nc2)cc(C)c1C#N 600793630 KOFRJUHVLBQWFG-MRXNPFEDSA-N 308.385 2.593 30 50 DFEA CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 4949132 RFBHHFFUEMFUBK-OBGWFSINSA-N 311.297 2.835 30 50 DFEA C=CCN(Cc1ccco1)C[C@]1(O)CCCN2CCCC[C@@H]21 63868534 USJGKCOYVJXUPY-QZTJIDSGSA-N 304.434 2.647 30 50 DFEA N#CC1(NC(=O)c2ccc(O[C@H]3CCOC3)cc2)CCCCC1 333246444 CHYJTXDGJABWPZ-INIZCTEOSA-N 314.385 2.811 30 50 DFEA Cc1ccc2nc(CCCNc3nccnc3C#N)[nH]c2c1C 534666229 QLOCQGPBNFMBMV-UHFFFAOYSA-N 306.373 2.886 30 50 DFEA C#CC1(O)CCN(C(=O)c2ccc(N(C)CCCC)cc2)CC1 585127976 OFRLGDAXYLBKKH-UHFFFAOYSA-N 314.429 2.523 30 50 DFEA N#Cc1c(F)cccc1C(=O)N1CCO[C@H](c2ccco2)C1 190178549 NDKVIRWGSYDZQY-HNNXBMFYSA-N 300.289 2.504 30 50 DFEA C=CCN(CC1CCCCC1)C(=O)c1cccc(C(=O)O)n1 262443378 VBWMJYAYAMXMFE-UHFFFAOYSA-N 302.374 2.988 30 50 DFEA N#Cc1ccccc1CN1CCC[C@]12CCCN(C1CC1)C2=O 2356149284 SGWMRHVJHWKKSK-LJQANCHMSA-N 309.413 2.678 30 50 DFEA N#Cc1ccccc1CN1CCC[C@@H](CNC(=O)c2ccc[nH]2)C1 67804393 VXXCZJCMBUDSNW-HNNXBMFYSA-N 322.412 2.528 30 50 DFEA C=C(C)COc1c(CN(C)Cc2noc(C)n2)cccc1OC 55324961 YVQNYWLMSDXQCE-UHFFFAOYSA-N 317.389 2.974 30 50 DFEA C=CCNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1 2774902 NWWPQZWAWGAHLQ-UHFFFAOYSA-N 307.703 2.735 30 50 DFEA N#Cc1ccc(CN2CCN(C3Cc4ccccc4C3)CC2)cc1 214983236 XNBDVLGQYBYYLP-UHFFFAOYSA-N 317.436 2.843 30 50 DFEA CC[C@@H](CC#N)NC(=O)c1cccc(O)c1OC(F)(F)F 585089494 RNPPWLOJQOGRIQ-QMMMGPOBSA-N 302.252 2.713 30 50 DFEA Cc1noc([C@@H](NCc2ccc(C#N)s2)C2CCOCC2)n1 343404941 SGDNXZGXUYYRMD-AWEZNQCLSA-N 318.402 2.569 30 50 DFEA C=CCN1CCN(C(=O)[C@H](CC)Oc2cccc(Cl)c2)CC1 20572961 IMOHBNSBEJNVEZ-INIZCTEOSA-N 322.836 2.828 30 50 DFEA COc1cc(C#N)cc(Br)c1OC[C@@H]1CCOC1 331081286 LWKHUOOUXKVHMT-SECBINFHSA-N 312.163 2.745 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)N(C)Cc1scnc1C 281760675 ITLHMTKJYODFKB-GXTWGEPZSA-N 309.435 2.574 30 50 DFEA C=C(C)Cc1c(C)nn(CCC(=O)N[C@H](CO)[C@@H](C)CC)c1C 252532997 FQZOOHOZXNFUTG-SUMWQHHRSA-N 321.465 2.532 30 50 DFEA CC1(C)C[C@]1(CNC(=O)C1(C#N)CCOCC1)c1ccccc1 299775523 GISCRLQTBBPBDC-IBGZPJMESA-N 312.413 2.791 30 50 DFEA CC(C)(C)c1ccc([C@H](O)CNc2cc[nH]c(=N)c2C#N)cc1 1875287197 XZJKGPWIWVETMP-MRXNPFEDSA-N 310.401 2.809 30 50 DFEA Cn1c(N)[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21 85631 JMTJJCUAYVXGER-UHFFFAOYSA-O 300.769 2.584 30 50 DFEA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N[C@H](C#N)c1ccc(F)cc1F 225576547 QECXVBGZZROAHO-XLKFXECMSA-N 318.327 2.789 30 50 DFEA CCOC(=O)c1c(/N=C/N(C)C)c2cc(OC)ccc2n1C 100152132 HPBSZXJEPZEIBV-LICLKQGHSA-N 303.362 2.585 30 50 DFEA C#CCCCC(=O)N1CCC2(CC1)CCN2C(=O)OC(C)(C)C 496734984 OIGAJYIEMHHRDU-UHFFFAOYSA-N 320.433 2.792 30 50 DFEA Cc1sc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C#N)c1C 239174359 PWPPALRPZQVLHT-XRRVDJEJSA-N 316.382 2.698 30 50 DFEA C=CCn1cc(CN2CCC[C@](CC3CC3)(C(=O)O)C2)cn1 91770616 KSJJVGQYNVCGRY-QGZVFWFLSA-N 303.406 2.536 30 50 DFEA COc1ccc(NC(=O)N[C@@H](C)c2nccs2)cc1C#N 1875329559 CQJTWFQNUQMYSE-VIFPVBQESA-N 302.359 2.906 30 50 DFEA Cc1nn(C(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1 169743786 GNLNGVZPEKSDAR-UHFFFAOYSA-N 322.214 2.582 30 50 DFEA in-vitro CC[C@@H]1C[C@@H](NC2CCC(Oc3ncccc3C#N)CC2)CO1 594938358 NQGAOJMPYUDXGR-JCCCHCCOSA-N 315.417 2.800 30 50 DFEA CC[C@H](CC#N)NC(=O)c1c(C)nsc1Br 1775998419 DCBJIWGYCCGQJN-SSDOTTSWSA-N 302.197 2.636 30 50 DFEA COc1ccccc1/C=N/n1c(S)nnc1-c1ccccn1 5911560 VQEAYMFFRAAWOZ-LICLKQGHSA-N 311.370 2.520 30 50 DFEA CC1(C)OB(c2c[nH]c3ncc(Br)cc23)OC1(C)C 169794177 HBAJAQXOPJTWPI-UHFFFAOYSA-N 322.999 2.625 30 50 DFEA COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)O 5361305 WFSONVOFPNEDOA-VQHVLOKHSA-N 318.350 2.838 30 50 DFEA Cc1cc2c(cc1NC(=O)C1(C#N)CCCC1)sc(=O)n2C 826684531 YANUGLFMQORQAV-UHFFFAOYSA-N 315.398 2.931 30 50 DFEA CC(C)c1nocc1CNC(=O)c1ncc(C#N)cc1Cl 2325766646 MHIVYDUVDLRRQQ-UHFFFAOYSA-N 304.737 2.648 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc([N+](=O)[O-])cc1 4093902 MNZKIXVDADMZKW-LBPRGKRZSA-N 314.341 2.842 30 50 DFEA C[C@@]1(C(=O)N[C@H](C#N)c2cccc(Cl)c2)C[C@H]2CC[C@H]1O2 225403888 FOJXMQZMXNUKJL-IXYNUQLISA-N 304.777 2.978 30 50 DFEA C=CCN(Cc1ccccc1Cl)C(=O)[C@H](C)N1CCCC1=O 55401897 PCBNSIOGKYQUMH-ZDUSSCGKSA-N 320.820 2.866 30 50 DFEA COC(=O)c1cnc(/C=C/c2ccc(C#N)c(OC)c2)s1 252511271 ZVUUFJFOMFKIAK-GQCTYLIASA-N 300.339 2.980 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)[C@@H]3CC=CCC3)C2)n1 328615781 ZGVHIMJXRVHVRO-KGLIPLIRSA-N 302.378 2.621 30 50 DFEA Cn1c([C@H](C#N)C(=O)c2cnn3c2CCCC3)nc2ccccc21 125576564 AZVDDPHMNOVCSC-GFCCVEGCSA-N 319.368 2.596 30 50 DFEA N#Cc1cccnc1N1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1 340083317 SJNCUZRRRXVKGB-IUODEOHRSA-N 301.296 2.544 30 50 DFEA N#C[C@H]1CCCN(CCC(=O)NCc2cccc(Cl)c2)C1 244872949 WHJXOLWZKAIYNP-CQSZACIVSA-N 305.809 2.582 30 50 DFEA N#Cc1cnc(N[C@@H]2CCC(=O)N[C@H]2c2ccccc2)c(F)c1 1875327210 PBBHRJKVRBEBOG-ZBFHGGJFSA-N 310.332 2.524 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc(C(=O)O)cc2Cl)N=N1 2325900798 JNXUFMQAMZSWRG-UHFFFAOYSA-N 319.748 2.734 30 50 DFEA C=CCn1c(SCC(=O)OCC)nc2sc(C)cc2c1=O 380274 BZKOWTKBDFXJBL-UHFFFAOYSA-N 324.427 2.608 30 50 DFEA C=CCCn1c(=O)n(C(CC)CC)c2ncc(C(=O)O)cc21 55131585 GLEIHTUYJFVONK-UHFFFAOYSA-N 303.362 2.833 30 50 DFEA C[C@@H]1CN(C)[C@H](C)C/C1=N/OC(=O)COc1ccc(Cl)cc1 22078676 BHRGAIXACRWESQ-KCSHYBADSA-N 324.808 2.978 30 50 DFEA CCCN(CCC)c1nc(C#N)nc(N(CCC)CCC)n1 1425181 MNJUUUHOQIANTJ-UHFFFAOYSA-N 304.442 2.996 30 50 DFEA Cn1cncc1[C@@H]1C[C@@H](/N=C(/O)c2cc3ccccn3c2)CCO1 328627374 MSXLJXRJEMKPCY-YOEHRIQHSA-N 324.384 2.898 30 50 DFEA N#Cc1c[nH]c2c(F)ccc(F)c2c1=NC[C@@H]1CCC[C@@H](O)C1 610279143 JYRUTAJETZCBKB-ZYHUDNBSSA-N 317.339 2.770 30 50 DFEA N#C[C@H](NC(=O)Cc1ccc(O)cc1)c1ccccc1Cl 178200759 WYMFOTVVKBWJFR-HNNXBMFYSA-N 300.745 2.969 30 50 DFEA CC(=NNc1nc2ccccc2n2cnnc12)c1cccnc1 252678883 HCHKWIPWKBSIGX-UHFFFAOYSA-N 303.329 2.509 30 50 DFEA Cc1ccc(N2CCC[C@H](c3nncn3C3CC3)C2)nc1C#N 302602349 CLDBMFGHNOPYFD-ZDUSSCGKSA-N 308.389 2.572 30 50 DFEA CC(=O)C[C@H]1COCCN1Cc1ccccc1C(C)(C)C#N 170607242 ONJBWBXTNVLARL-INIZCTEOSA-N 300.402 2.668 30 50 DFEA C=C(Cl)CS(=O)(=O)N(C)Cc1ccc(Cl)s1 170608396 AYGMYTXQJWTVON-UHFFFAOYSA-N 300.232 2.916 30 50 DFEA C=CCN1CC(=O)N([C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1=O 170614017 SVPBZHGMFKZBFT-HUUCEWRRSA-N 302.349 2.912 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc3cccnc3c2N)N=N1 2325891700 WOCFNEYNYYSEAN-UHFFFAOYSA-N 307.357 2.512 30 50 DFEA C=CCn1c(N)c(C(=O)NCc2ccccc2)sc1=S 203975 DSNVUAYERRMHAT-UHFFFAOYSA-N 305.428 2.977 30 50 DFEA C=CC/N=C(\NCC=C)[C@H](C#N)C(=O)Nc1cccc(Cl)c1 225503540 WVNYJKRDHZTQIW-AWEZNQCLSA-N 316.792 2.778 30 50 DFEA CC1(C)OB(c2ccc(O)c(OC(F)(F)F)c2)OC1(C)C 169993784 KFEICRNRUSAILQ-UHFFFAOYSA-N 304.073 2.590 30 50 DFEA in-vitro CCCCCCCOc1ccc(CN2C[C@H](O)C[C@H]2CO)cc1 775996131 SENWGFMDCQTDLV-ZWKOTPCHSA-N 321.461 2.963 30 50 DFEA CCOC(=O)/C=C/c1ccccc1B1OC(C)(C)C(C)(C)O1 169746496 GKWJVFYWVQLYNW-VAWYXSNFSA-N 302.179 2.562 30 50 DFEA Cn1nnc2cc(-n3ccnc3-c3cccc(C#N)c3)ccc21 1857692048 MHNNZTQTUREDKW-UHFFFAOYSA-N 300.325 2.693 30 50 DFEA C=CCc1cc(OC)ccc1OCCCCN1CCOCC1 20118254 RDQREKWKZHMTRL-UHFFFAOYSA-N 305.418 2.915 30 50 DFEA Cc1cc2nc(CNC(=O)c3cccc(C#N)c3)[nH]c2cc1C 67723338 UVBBWKXEVDWXER-UHFFFAOYSA-N 304.353 2.981 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)C2(N3CCCC3)CCCC2)C1 91390893 JOLHGJDYSDDMKA-SFHVURJKSA-N 320.477 2.572 30 50 DFEA Cc1nn(Cc2ccccc2C#N)c(C)c1[C@@H]1CCCC(=O)N1 596302401 UWFKQICQSJYHQJ-INIZCTEOSA-N 308.385 2.761 30 50 DFEA Nc1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1 240640 FVSHRSDOCXNNGT-VCHYOVAHSA-N 307.313 2.923 30 50 DFEA Cc1cc(C#N)cc(NS(=O)(=O)c2ccc3c(c2)CCC3)n1 585128665 JUFZCQDXRHOTDI-UHFFFAOYSA-N 313.382 2.551 30 50 DFEA Cn1c2ccccc2n2c(=O)c3cc([N+](=O)[O-])ccc3c(C#N)c12 1653325 JAQFLNOFBUJPLG-UHFFFAOYSA-N 318.292 2.724 30 50 DFEA N#Cc1ccc(CN2CC[C@@H](OCc3ccncc3)C2)c(F)c1 225519146 IDVDSTQUFMNKLL-QGZVFWFLSA-N 311.360 2.883 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1cccnc1 328611090 KHKWZJUEZIWQPJ-ZFWWWQNUSA-N 300.362 2.798 30 50 DFEA Cc1noc([C@@H](/N=C(/O)c2scnc2C)C2CCOCC2)n1 328610920 JQESRKJZHLQUHO-NSHDSACASA-N 322.390 2.615 30 50 DFEA N#Cc1c[nH]c(C(=O)N2CCn3cccc3[C@@H]2c2ccccc2)c1 177753343 QKZGLBYXNZOCDH-SFHVURJKSA-N 316.364 2.933 30 50 DFEA CC#CCNC(=O)Nc1ccc(C(=O)NCC(C)C)cc1C 170604256 JVVYIBZVLKLKJX-UHFFFAOYSA-N 301.390 2.526 30 50 DFEA C(#Cc1ccccc1)CN1CCN(CC#Cc2ccccc2)CC1 19287425 XMXLQHNQDBRYPX-UHFFFAOYSA-N 314.432 2.707 30 50 DFEA CC1(C)OB(c2ccc(Cl)c(NC(=O)C3CC3)c2)OC1(C)C 404957842 ZUHOWEUKDCKXRD-UHFFFAOYSA-N 321.613 2.988 30 50 DFEA CC[C@@H](C)n1nc(NC(O)=Nc2c(C)nn(C)c2C)cc1C 330677468 BJCKJQBTLHWNIN-SECBINFHSA-N 304.398 3.170 30 50 DFEA Cc1ccnc(N2C[C@H](O)C[C@H]2c2ccc(F)c(F)c2)c1C#N 253396799 MULVDMFBFXNWIK-WBMJQRKESA-N 315.323 2.852 30 50 DFEA N#Cc1ccc(F)c(NC(=O)CSC[C@@H]2CCCCO2)c1 585125342 OQJABIGWSOKTEJ-LBPRGKRZSA-N 308.378 2.938 30 50 DFEA N#C[C@@H]1C(=O)NC(=S)N(c2ccccc2)[C@@H]1c1ccccc1 210149 FNHPPRZNPSYISK-LSDHHAIUSA-N 307.378 2.789 30 50 DFEA CC(=O)NC[C@@H]1CCN(Cc2ccc(-c3ccccc3C#N)o2)C1 67654522 SHONHFOVFOZLDV-HNNXBMFYSA-N 323.396 2.776 30 50 DFEA CC(C)CN(CC#Cc1ccccc1)C(=O)CCN1CCCO1 55341622 QDLYPDRZNMCMQH-UHFFFAOYSA-N 314.429 2.550 30 50 DFEA COC1=C(Nc2cccc(C(=O)O)c2)C(=O)c2ccccc2C1=O 98851 SLZKEUNKOUYZLE-UHFFFAOYSA-N 323.304 2.734 30 50 DFEA Cc1ccc(CN2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)cc1 378296878 ZWMCZVMPHQWAMU-JXFKEZNVSA-N 317.392 2.841 30 50 DFEA C=C(C)Cc1c(C)nn(CCC(=O)N[C@H](CO)[C@H](C)CC)c1C 218376073 FQZOOHOZXNFUTG-CXAGYDPISA-N 321.465 2.532 30 50 DFEA CN1CC[C@@H]2CN(Cc3ccc(-c4ccccc4C#N)o3)C[C@@H]21 213459205 HAMNXSBTZYRKNU-QAPCUYQASA-N 307.397 2.954 30 50 DFEA N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 15659945 JDJMYZTYESAKJP-UHFFFAOYSA-N 312.753 2.573 30 50 DFEA Cc1cc(=O)[nH]cc1C(=O)N1CCC[C@H]1[C@H](C#N)c1ccccc1 132572786 IZXCOODGDOUKLN-WBVHZDCISA-N 321.380 2.595 30 50 DFEA CC1=C(Br)C(=O)C(Br)=C(Cl)C1=O 3051880 TXZAIUXDTABCBL-UHFFFAOYSA-N 314.360 2.652 30 50 DFEA CC1(C)CC(=O)C([C@H]2COC3=C2C(=O)CC(C)(C)C3)C(=O)C1 100743488 GIQGPYDPRLFQNK-SNVBAGLBSA-N 304.386 2.850 30 50 DFEA biogenic CC(C)Nc1c(N)cc(B2OC(C)(C)C(C)(C)O2)c(F)c1F 170003663 HHUDHAGTCNZQGW-UHFFFAOYSA-N 312.169 2.667 30 50 DFEA Cn1cc([C@@H]2CCCCN2C(=O)c2ccc(F)c(C#N)c2)cn1 331854942 AIYSWHMPKLMENE-INIZCTEOSA-N 312.348 2.798 30 50 DFEA Cc1ccc(CN2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)cc1 378296884 ZWMCZVMPHQWAMU-UZLBHIALSA-N 317.392 2.841 30 50 DFEA C=C(C)COc1ccc(NC(=O)[C@H](CC)N2CCOCC2)cc1 952975381 JJYNTLDBYRXPMK-KRWDZBQOSA-N 318.417 2.691 30 50 DFEA CC(C)(C)C[C@H]1CCCN1S(=O)(=O)c1cccnc1C#N 408377521 XNTKZMZHBPGRTB-GFCCVEGCSA-N 307.419 2.543 30 50 DFEA C=C(C)CN(CC)C(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC 170025590 YBRGPNZVTQPNHA-CKNLXJGOSA-N 300.468 2.674 30 50 DFEA CN1C(=O)/C(=N/OC(=O)c2ccccc2Cl)c2ccccc21 13113770 LYDYYASATHDZAB-NBVRZTHBSA-N 314.728 2.878 30 50 DFEA C[C@@H](/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C)c1cccnc1 328623772 JNBFUNYKHZSUGQ-UXIGCNINSA-N 300.362 2.610 30 50 DFEA N#Cc1cnn2cc(CN3CC4(CCC(F)(F)CC4)C3)cnc12 2325775623 SECDLRKWPMHUNN-UHFFFAOYSA-N 317.343 2.612 30 50 DFEA N#Cc1cccc(C(=O)N2CC3(COc4ccccc4C3)C2)c1 2356136082 GCARHXSQECUAHG-UHFFFAOYSA-N 304.349 2.636 30 50 DFEA COc1cc(CNC(C)C)cc(Br)c1OCC#N 10435745 HGZSRNCDGQRUEV-UHFFFAOYSA-N 313.195 2.858 30 50 DFEA Cc1cc(N[C@H]2C[C@H](C)OC2=O)n2c(nc3ccccc32)c1C#N 241588450 PDHDELBIESWGGL-FZMZJTMJSA-N 320.352 2.784 30 50 DFEA CC1(C)OB(c2ccnc(NCc3ccccc3)c2)OC1(C)C 198023535 UDLDINKNICOUBD-UHFFFAOYSA-N 310.206 2.993 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC[C@H]2c2ccco2)N=N1 952881300 MDLCHKQPDGBXCN-ZDUSSCGKSA-N 301.346 2.535 30 50 DFEA N#Cc1ccc(CNC(=O)C(F)(F)c2ccc(F)cc2)nc1 782029602 XRGAEGJZFOJFLV-UHFFFAOYSA-N 305.259 2.501 30 50 DFEA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCC#N)c2o1 1772491242 BDSHFNIKILNQRE-UHFFFAOYSA-N 322.320 2.544 30 50 DFEA S/C(=N\CCCN1CCOCC1)Nc1cccc(Cl)c1 19708369 BXPMFTBNTJGIEM-UHFFFAOYSA-N 313.854 2.760 30 50 DFEA CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 142857 AKRPAQKETSFDFC-UHFFFAOYSA-N 303.431 2.779 30 50 DFEA C[C@H]1CC(=NC(=O)N2CCC[C@@H]2c2cc(F)ccc2F)NO1 2325818476 FEFUKCUCBWAVND-TVQRCGJNSA-N 309.316 2.934 30 50 DFEA CO[C@H](C)C(=O)N1/C(=N\Cc2ccccc2)SCC1(C)C 126860434 ZUMYYOHTMTWZLF-OPGVCCBYSA-N 306.431 2.932 30 50 DFEA Cc1ccc(C#N)c(N[C@H]2CC(=O)N(CCc3ccccc3)C2)n1 72149283 ORZOQZPULIWIMM-KRWDZBQOSA-N 320.396 2.517 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1 91320403 FKWHIBAOWCZTLD-SFHVURJKSA-N 303.402 2.551 30 50 DFEA COC[C@H]1CN(c2ncc(Cl)c(C)c2C#N)CC(C)(C)O1 408031924 QJDSMHZEMITGLL-LLVKDONJSA-N 309.797 2.545 30 50 DFEA C=C(CN1CCC(C(=O)c2cc(F)ccc2F)CC1)C(=O)O 2325852325 ZUYYWWNNANLDKW-UHFFFAOYSA-N 309.312 2.500 30 50 DFEA CC[C@H](COC)NC(=O)c1ccc(-c2ccc(C#N)nc2)cc1 426580773 MSUJVROHHFXPNZ-MRXNPFEDSA-N 309.369 2.775 30 50 DFEA C#CCOc1ccc(CNc2ncccc2N2CCOCC2)cc1 170616100 FXZIUNIOHLCPKC-UHFFFAOYSA-N 323.396 2.542 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@]3(CCCO3)[C@@H]2C2CC2)N=N1 1615000556 PYCMCDHPQFZKRO-JKSUJKDBSA-N 301.390 2.512 30 50 DFEA COC(=O)c1sc2nc(N)c(C#N)c(-c3ccccc3)c2c1N 19595546 RXRVHOQEIWTPTH-UHFFFAOYSA-N 324.365 2.786 30 50 DFEA CCS[C@H]1CCC[C@H]1NC(=O)c1cnn(CCC#N)c1C 585126406 YKMVGPAFECYTHG-KGLIPLIRSA-N 306.435 2.509 30 50 DFEA N#Cc1c(N)n(-c2ccc(O)cc2)c2nc3ccccc3nc12 78332 FGSGJLCDBXHHTF-UHFFFAOYSA-N 301.309 2.733 30 50 DFEA C[C@@H]1CCC[C@@]1(O)C/N=C(/O)c1ccnc(OC(F)F)c1 331296935 CVXAKBLHKRZSPG-YMTOWFKASA-N 300.305 2.539 30 50 DFEA C=C(C)CN(CC)C(=O)c1cnn2c1NCC[C@@H]2C(F)(F)F 1875282628 MJPCDDODRBSLBO-LLVKDONJSA-N 316.327 2.840 30 50 DFEA O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccc(=O)[nH]n1 170612958 RABWKSUCRRLOEO-FNORWQNLSA-N 310.231 2.565 30 50 DFEA Cc1cc(C#N)c(N[C@@H]2COC[C@H]2Cc2ccncc2)nc1C 1704337819 GPRYWJKCJCXTMJ-IAGOWNOFSA-N 308.385 2.635 30 50 DFEA C#CCCn1c([C@H]2CCCO2)nnc1N1CCC[C@@H]1C(C)C 2325840075 ODEQRZNUMOMACE-HUUCEWRRSA-N 302.422 2.778 30 50 DFEA C=CCC(C)(CC=C)NS(=O)(=O)c1ccc(NC(C)=O)cc1 293692 GRRNSIIQBUTZHY-UHFFFAOYSA-N 322.430 2.834 30 50 DFEA C[C@]1(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@]1(C#N)C(N)=O 245254604 AULLVELPQDRFRM-ATZDWAIDSA-N 304.349 2.668 30 50 DFEA N#Cc1c(F)cccc1C(=O)N1CCC[C@@H](OCC2CC2)C1 364774969 HFDQAYQPVFTXBK-CYBMUJFWSA-N 302.349 2.729 30 50 DFEA CN(C)CCN(C)C(=O)c1cccc(-c2ccccc2C#N)c1 426677465 LPPIEESEZVZGFL-UHFFFAOYSA-N 307.397 2.859 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](C)CN2CCCCC2)N=N1 952883368 WFRKCESIRGNOLZ-HNNXBMFYSA-N 304.438 2.580 30 50 DFEA COc1ccc(OC)c(NC=C2C(=O)CC(C)(C)CC2=O)c1 257523 KHMUKAHEDPCHSR-UHFFFAOYSA-N 303.358 2.958 30 50 DFEA N#Cc1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)c1=N 100627825 YPZZKWRZDDBYCG-UHFFFAOYSA-N 319.368 2.506 30 50 DFEA OC(=Nc1nnc(CC(F)(F)F)s1)[C@@H]1C[C@]12CCOC2 329552241 ASBIRWNFZYWUIH-WKEGUHRASA-N 307.297 2.658 30 50 DFEA COc1cccc2c1OCCCN(Cc1cc(C#N)ccn1)C2 299798442 RRJKCGLHHBRKHP-UHFFFAOYSA-N 309.369 2.747 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC[C@H](C3CCC3)C2)N=N1 952880045 CZEMKKZIDPRAJH-OAHLLOKOSA-N 303.406 2.617 30 50 DFEA COc1ccc(N/C(S)=N\Cc2ccccn2)cc1OC 13496769 XVMJDYTUYWQZCN-UHFFFAOYSA-N 303.387 2.997 30 50 DFEA COc1cccc(-c2nnc(S)n2/N=C/c2cccnc2)c1 5911413 ROGJGZJAVLSMPU-LICLKQGHSA-N 311.370 2.520 30 50 DFEA CC(=O)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 8683611 PMRKFRFDZLLUHF-GZTJUZNOSA-N 313.382 2.932 30 50 DFEA Cc1ccc(CN2CCN(/N=C\c3ccccc3O)CC2)cc1 19773253 HDSKNFJOPFFJER-ZHZULCJRSA-N 309.413 2.852 30 50 DFEA C=C(C)CNc1ccc(C(=O)N2CCC[C@@H](COC)C2)cn1 23505298 WHDDPCBYEFJBHL-CQSZACIVSA-N 303.406 2.568 30 50 DFEA N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)Cc1cc(O)ccc1-2 71746579 XGSXAHYOOFFVOF-UHFFFAOYSA-N 319.320 2.565 30 50 DFEA CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 169743566 USZVCDRKIVKICD-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA in-vitro CCN(c1ccc(O)cc1)S(=O)(=O)c1ccc(C#N)s1 252480456 CANZJYZKVBNGGB-UHFFFAOYSA-N 308.384 2.541 30 50 DFEA CCC1(CC)Oc2ccc(N=C(O)N[C@@H]3CN=C(O)C3)cc2O1 328595941 LCJCPDDUTIMVIT-NSHDSACASA-N 319.361 2.838 30 50 DFEA C=C/C(O)=N/C[C@@H](CO)Cc1ccccc1OC(F)(F)F 328597141 DVQANWGAHTVEGY-JTQLQIEISA-N 303.280 2.879 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)c1 348247848 RORSESGVSYWJTQ-ROUUACIJSA-N 324.355 2.840 30 50 DFEA N#Cc1ccc(CN2CC[C@@]3(C2)C(=O)Nc2ccccc23)c(F)c1 368782581 CLABJTJKBNTKAS-IBGZPJMESA-N 321.355 2.793 30 50 DFEA Cc1nc(NC[C@@H]2CCCO[C@H]2c2nccn2C)ccc1C#N 858008407 PGYINXRUHDYSMC-GOEBONIOSA-N 311.389 2.575 30 50 DFEA CC1(C)CN(C(=O)NCCCC#N)[C@@H]1c1nccn1C1CC1 952894204 XLTXLVYRXJDQBW-CYBMUJFWSA-N 301.394 2.614 30 50 DFEA C#Cc1cnc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1 1775990765 HHEZZYDGDTXEDB-UHFFFAOYSA-N 315.417 2.865 30 50 DFEA CN1Cc2cc(Oc3c(C#N)cnc4cnccc34)ccc2C1=O 1875290211 GQJJWGJNPGONTP-UHFFFAOYSA-N 316.320 2.879 30 50 DFEA C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=S 386503 NUGOGAUJLINRBD-YGRLFVJLSA-N 311.410 2.769 30 50 DFEA biogenic COc1cc(C[C@H]2CO2)c2c3c(c(=O)oc2c1OC)CCCC3 3132323 KPFVRHGXLPWTHU-NSHDSACASA-N 316.353 2.630 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1CNc1ncc(C#N)cc1Cl 275700325 XMNIZFSPTQYPNT-SMDDNHRTSA-N 317.780 2.530 30 50 DFEA N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1CCOCC1 1775975267 GJWISAISNWUYAT-KBPBESRZSA-N 313.332 2.793 30 50 DFEA C/C(=N\N=C(/C)c1ccc(O)cc1O)c1ccc(O)cc1O 17379070 FKKDSIYPIRBAAP-BEQMOXJMSA-N 300.314 2.742 30 50 DFEA C#CCn1cc(NC(=O)N2CCCC[C@H]2CCOC(C)C)cn1 2325782005 MXGLLVKQFFKHMU-INIZCTEOSA-N 318.421 2.718 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3CC=C[C@@H]3C2(C)C)cc1 6923460 SPKYUHZUMBVGAS-JQXWACSHSA-N 304.415 2.861 30 50 DFEA C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 5617730 UCXATVGIMPTAJM-SFQUDFHCSA-N 306.362 2.837 30 50 DFEA Cc1cccc2c1[nH]c1nc(N/N=C\c3ccc(O)cc3)nnc12 32609464 NYCPTUXRMJTEJL-NVMNQCDNSA-N 318.340 2.966 30 50 DFEA CC#CCCn1cc(Br)cc(Br)c1=O 157759566 GHHFSKXHMTYRTJ-UHFFFAOYSA-N 318.996 2.787 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4C=C[C@@H]5[C@@H]2[C@H]3[C@H]54)cc1 257358765 WFXKSDGVNVNIPI-QVLDLCBMSA-N 302.395 2.767 30 50 DFEA Cc1cccc(C[C@H]2S/C(=N/N=C/c3ccco3)NC2=O)c1 5009907 SADHMYJQSKMGEZ-NGWPFTMJSA-N 313.382 2.752 30 50 DFEA C/N=C(/O)CS[C@H]1CCCN(c2ccc(F)cc2C)C1=O 328587626 DLOUIPSODICEGA-ZDUSSCGKSA-N 310.394 2.949 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc(C(=O)O)c2OC)N=N1 1616031596 OUMQLHVPFLZPDC-UHFFFAOYSA-N 315.329 2.688 30 50 DFEA N#Cc1ccc(NC(=O)c2cncc(Br)c2)cc1 467969 DTPIOSRLEBXONY-UHFFFAOYSA-N 302.131 2.968 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1 545756 PLUROEXYAOGAMU-GFCCVEGCSA-N 318.329 2.771 30 50 DFEA C=CCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(OC)cc1 2468813 RNPNCTPTERENTJ-HZPDHXFCSA-N 314.385 2.518 30 50 DFEA Cc1cc(N2C[C@H](c3ccccc3)[C@](F)(CO)C2)c(C#N)cn1 425267681 MBZYLPPLNIPASF-SJLPKXTDSA-N 311.360 2.566 30 50 DFEA CC[C@@H](CS(=O)(=O)c1ccccc1)Nc1ccc(C#N)cn1 132137246 FNTFJGXMHSCUPN-AWEZNQCLSA-N 315.398 2.618 30 50 DFEA N#Cc1ccc(-c2ccncc2)[nH]c1=N[C@@H]1CCO[C@H](C2CC2)C1 1875266131 LQKRBVXWGCPBFN-AEFFLSMTSA-N 320.396 2.807 30 50 DFEA CCOC(=O)N1CCC([C@H](C)N[C@H]2CCC[C@@H](C#N)C2)CC1 248752492 CDDZJMCWQUWDHZ-LZWOXQAQSA-N 307.438 2.915 30 50 DFEA Cc1nnc(C[C@@H]2CC[C@H](NC(=O)c3ccc(C)c(C#N)c3)C2)o1 952891089 WAOMMFMSUILIDQ-CJNGLKHVSA-N 324.384 2.699 30 50 DFEA Cn1cc(Cn2cc(C#N)c(=O)c3ccccc32)c(C(F)F)n1 888091103 LQGCIFUNIOZQPP-UHFFFAOYSA-N 314.295 2.593 30 50 DFEA COCCCn1cc(C#N)c(=O)c2cc(Br)ccc21 170602136 HNYQKCMARGFFOG-UHFFFAOYSA-N 321.174 2.672 30 50 DFEA CCc1nc(C#N)cc(NC[C@@H](C)c2nc3ccccc3o2)n1 585097850 AROVBGWAKLYPAT-LLVKDONJSA-N 307.357 3.267 30 50 DFEA CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=CC1=O 16213799 HYFSFJQPSLRDAL-DTQAZKPQSA-N 300.270 2.583 30 50 DFEA C=CCN(Cc1ccc(SC)cc1)C(=O)C1CCNCC1 55133784 MIKAIKSBBUMNCW-UHFFFAOYSA-N 304.459 2.923 30 50 DFEA C=C(C)COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C2(C)C)cc1 952961668 PYQBGZJDQCGTMN-HNNXBMFYSA-N 316.401 2.837 30 50 DFEA Cc1noc([C@H](/N=C(/O)c2ccoc2C)C2CCOCC2)n1 328611847 MWQYDWUDPILGIS-CYBMUJFWSA-N 305.334 2.752 30 50 DFEA COc1ccc(-c2nc3c(C#N)c(CC#N)nn3cc2C)cc1F 1386283 PXSPFOVAKPKAOC-UHFFFAOYSA-N 321.315 2.790 30 50 DFEA N/C(=N/OC(=O)CCC1CCCC1)c1cccc([N+](=O)[O-])c1 18161885 BBEOAHCDXBORTD-UHFFFAOYSA-N 305.334 2.729 30 50 DFEA N#Cc1ccc(CN[C@H]2CCN(c3ncccc3Cl)C2)cc1 151212751 OTRKHXHBZDDXJE-HNNXBMFYSA-N 312.804 2.975 30 50 DFEA N#Cc1ccc(F)c(CN[C@H](C(=O)NC2CC2)c2ccccc2)c1 174265629 LKQSTQNHLZSXHL-SFHVURJKSA-N 323.371 2.807 30 50 DFEA C=CCn1cc(CN(C)Cc2noc(C3CCCC3)n2)cn1 215951763 KPXZHSMORUJILG-UHFFFAOYSA-N 301.394 2.742 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)NCc1ncc(C(C)(C)C)o1 332357018 WUOANKQXHZWDIS-SWLSCSKDSA-N 321.421 2.753 30 50 DFEA C#CCCC1(CCC(=O)N2CCOCC3(CCCC3)C2)N=N1 952882981 ZTVJRWYUVVHDTL-UHFFFAOYSA-N 303.406 2.761 30 50 DFEA Cn1nc([C@H]2CCCOC2)cc1NC(=O)C1CCC(C#N)CC1 1875274361 VMHKPTNLYPEFHI-RUXDESIVSA-N 316.405 2.583 30 50 DFEA CC1(C)OB(c2ccc(C3(C(=O)O)CCCC3)cc2)OC1(C)C 170004966 SZOFCXCDIJAUGY-UHFFFAOYSA-N 316.206 2.882 30 50 DFEA CN(C)CCCn1ccnc1-c1ccc(C#CC(C)(C)O)s1 67756842 DWCUBOWUOQRJOJ-UHFFFAOYSA-N 317.458 2.686 30 50 DFEA C=C[C@@H](C)CC(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 216541466 GRGYKZXCRIRSFM-FOCJUVANSA-N 311.447 2.566 30 50 DFEA N#Cc1cccnc1N1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1 340083319 SJNCUZRRRXVKGB-SWLSCSKDSA-N 301.296 2.544 30 50 DFEA Cc1nc(-c2c(C#N)c(N)nc3c2CCc2cc(O)ccc2-3)c[nH]1 71775529 KEYSCAQZXSFKTR-UHFFFAOYSA-N 317.352 2.705 30 50 DFEA C[C@@H](CCCC#C[Si](C)(C)C)OC(=O)C[C@H]1COC(=O)C1 888099457 LAXNJRWMDZNYIG-KBPBESRZSA-N 310.466 2.922 30 50 DFEA CN(Cc1ccccn1)[C@@H]1CCCN(c2ccc(C#N)cn2)CC1 275720974 OHZLPBSTXGXKCT-GOSISDBHSA-N 321.428 2.839 30 50 DFEA CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/N(C)C 4013558 FVGBVZPZELYCND-RQZCQDPDSA-N 320.418 2.760 30 50 DFEA CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C(C)=O 3190991 NPJDJHZNTLSTNW-WOJGMQOQSA-N 302.252 2.625 30 50 DFEA CC1(C)OB(c2ccc(OCC(F)(F)F)cc2)OC1(C)C 202024828 FMASTXATFLPSON-UHFFFAOYSA-N 302.101 2.927 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N1CC[C@@H](c2n[nH]cc2C(=O)OCC)C1 585128357 ZFQDVIZTTKTLMI-CHWSQXEVSA-N 319.405 2.505 30 50 DFEA Cc1cc(C)cc([C@@H](O)Cn2cc(Br)c(C#N)n2)c1 2332238138 UKRXHEPBIMRCNW-AWEZNQCLSA-N 320.190 2.868 30 50 DFEA Cc1ccc(-c2cc(C(=O)Nc3c(C#N)cnn3C)no2)cc1 815111 FDDYPOTWBCFJKR-UHFFFAOYSA-N 307.313 2.508 30 50 DFEA O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccc([N+](=O)[O-])cc1 3121745 FATLFROXEBSDPX-UHFFFAOYSA-N 320.328 2.827 30 50 DFEA C=CCN(C)Cc1cccc(C(=O)Nc2ncn(CCC)n2)c1 67673928 ZWGRSNBGWQKQPZ-UHFFFAOYSA-N 313.405 2.558 30 50 DFEA C=C[C@](C)(CCOC)C(=O)N1CCC(C2CCOCC2)CC1 225466646 SUTMUBQNHQSXIU-GOSISDBHSA-N 309.450 2.880 30 50 DFEA Cn1cc([C@@H]2N=C(O)CC[C@H]2/N=C(/O)[C@H]2C[C@@H]2C2CC2)cn1 329014150 PQPNGVVFGFUVCI-COMQUAJESA-N 302.378 2.583 30 50 DFEA N#Cc1cc2n(n1)CCCN(C(=O)c1ccc(Cl)s1)C2 584884379 JHHYZMSZUQKKLV-UHFFFAOYSA-N 306.778 2.516 30 50 DFEA C[C@@H](NC[C@H](CO)Cc1ccoc1)c1ccc(C#N)c(F)c1 883275927 COKQELYBGACEQE-TZMCWYRMSA-N 302.349 2.792 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 4093903 MNZKIXVDADMZKW-GFCCVEGCSA-N 314.341 2.842 30 50 DFEA CCOc1c(OC)cccc1[C@H]1CC(=O)NC2=C1C(=O)CCC2 4502167 PVZLJNOJOOLISG-GFCCVEGCSA-N 315.369 2.705 30 50 DFEA CCN(CC(=O)O)C1CC(/N=C(/O)CCc2ccc(F)cc2)C1 328654452 XLRMESPHDLRDQG-UHFFFAOYSA-N 322.380 2.652 30 50 DFEA OCC#Cc1ccc(CN2CCCC[C@@H]2CN2CCCC2)s1 215416331 WBZZKAYIOQLGRH-MRXNPFEDSA-N 318.486 2.542 30 50 DFEA COc1ccc(CCN/C=C2/C(=O)Oc3ccccc3C2=O)cc1 824664761 PZQDQGSHFJWJOA-FOWTUZBSSA-N 323.348 2.513 30 50 DFEA biogenic CC[C@@H](CC#N)NC(=O)c1cc(Br)cnc1S 408514075 RGDSSQQATJUSIQ-QMMMGPOBSA-N 314.208 2.555 30 50 DFEA CC1(C)C/C(=N\O)[C@@H]([C@@H](O)c2cccc([N+](=O)[O-])c2)C(C)(C)N1 13154400 RPUNRBFUGUBOBN-CPYINGDQSA-N 321.377 2.625 30 50 DFEA N#Cc1cccc([C@H]2CN(Cc3c(F)cncc3F)CCO2)c1 930133596 AHLALIYQBWDEBL-QGZVFWFLSA-N 315.323 2.805 30 50 DFEA Cc1ccc(S[C@H](C)C(=O)O/N=C(\N)c2ccncc2)cc1 4833127 LJUIXNCKDBZDSY-GFCCVEGCSA-N 315.398 2.734 30 50 DFEA Cc1cnc(C(=O)N(CC#Cc2ccccc2)CC(C)C)cn1 55414654 XBGLBXFSAFIHFQ-UHFFFAOYSA-N 307.397 2.935 30 50 DFEA N#Cc1cccnc1N[C@H]1CC(=O)N(CCCc2ccccc2)C1 72158652 CUKIPGLBWFVOBM-KRWDZBQOSA-N 320.396 2.599 30 50 DFEA CC1(C)CC(=O)c2sc(NC(=O)C3(C#N)CCC3)nc2C1 129621091 PSNLLMBTPNJNRI-UHFFFAOYSA-N 303.387 2.931 30 50 DFEA COc1cccc(-c2nc(C(=O)N[C@@H]3CC[C@@H](C#N)C3)c(C)[nH]2)c1 170598527 KXEPYYXSUSDXKR-TZMCWYRMSA-N 324.384 2.816 30 50 DFEA C=CCC(=O)N[C@@H]1CC(=O)N(Cc2cccc3ccccc23)C1 14963079 YXAXISRJFUYGMI-MRXNPFEDSA-N 308.381 2.633 30 50 DFEA CC1(C)OB(c2cc(Br)cnc2Cl)OC1(C)C 169745954 QUPNFCNVWLQZBU-UHFFFAOYSA-N 318.407 2.797 30 50 DFEA C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)O)c(C)c12 4387901 SRBOONZYUSJNMZ-UHFFFAOYSA-N 302.326 2.992 30 50 DFEA biogenic C/C(NCc1ccccc1)=C1\C(=O)O[C@H](c2ccccc2)C1=O 101153054 MDMOMUAQULNEQK-IYICPGQYSA-N 307.349 2.917 30 50 DFEA CC(C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 404990763 BSEMZOLRQMZJDN-UHFFFAOYSA-N 307.174 2.719 30 50 DFEA C=CC(=O)N1CCN(C(O)=Nc2ccc(C)c(Cl)c2)CC1 328594331 CDSPOXVBFNOFKT-UHFFFAOYSA-N 307.781 2.524 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)C2=COCCC2)cn1 328630494 PZCMNFOXHFALJE-LSDHHAIUSA-N 305.378 2.774 30 50 DFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCc2n[nH]cc2C1 216959330 DQJWDPNNWQSYML-UHFFFAOYSA-N 321.380 2.501 30 50 DFEA N#Cc1ccnc(N2CCC(OC[C@H]3CCCCO3)CC2)c1 283745089 JUXHJTKZYMJOII-MRXNPFEDSA-N 301.390 2.508 30 50 DFEA C=CC[C@@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)O)c2)C1 91547742 WBGLKOZBEWSUSS-GOSISDBHSA-N 319.401 2.544 30 50 DFEA C#CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1 6747361 NIQJGNCKUYOVOM-UHFFFAOYSA-N 311.337 2.968 30 50 DFEA N#Cc1cncc(N2CCC[C@H]2Cc2cc(F)ccc2F)n1 420656337 UNMCHZWWUDXRIF-AWEZNQCLSA-N 300.312 2.838 30 50 DFEA C=C(C)CN1CCC(N[C@@H](C)c2ccc(N)c([N+](=O)[O-])c2)CC1 239636930 BHOFAVDJBLQHLA-ZDUSSCGKSA-N 318.421 2.868 30 50 DFEA N#Cc1ccccc1/C=C/C(=O)N1CCOC[C@H]1c1ccco1 370912026 QOQCLUWERHIEBP-WAVCKPEOSA-N 308.337 2.765 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2COc3cc(F)ccc3C2)N=N1 952881734 RAILSPDRBHHKFL-CQSZACIVSA-N 315.348 2.601 30 50 DFEA CCN1CC[C@@H](CN(CC)C(=O)c2cc(F)cc(C#N)c2)C1 952990220 VHGXFFUVBKLJHC-CYBMUJFWSA-N 303.381 2.501 30 50 DFEA CC1(C)OB(c2cccc(O[C@@H]3CCCCO3)c2)OC1(C)C 169747243 RIOLVUFARFCCCE-OAHLLOKOSA-N 304.195 2.891 30 50 DFEA in-vitro C/N=C(/NCCCF)N1CCO[C@H](c2ccc(Cl)s2)C1 170590899 HJPIUXWZUCNVFY-JTQLQIEISA-N 319.833 2.710 30 50 DFEA O=C1COc2ccc(/C=C3\COc4ccccc4C3=O)cc2N1 189433300 NKZYIGJPEXLYAM-KPKJPENVSA-N 307.305 2.676 30 50 DFEA CN(C)CC1(C(=O)Nc2ccc(Br)c(C#N)c2)CC1 929083656 QERKAPVKGHWJEU-UHFFFAOYSA-N 322.206 2.601 30 50 DFEA CC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)C[C@@H](C#N)S3 457137 OBXDTBMNQCNABZ-LLVKDONJSA-N 309.394 2.742 30 50 DFEA Cc1nc(O)cc([C@@H]2CCCN(c3cc(C)c(C#N)c(C)n3)C2)n1 2356137124 GGEILUJIWGTWPI-CQSZACIVSA-N 323.400 2.758 30 50 DFEA Cc1cc(C(=O)NCC(C)(C)CCC#N)c2c(C)nn(C)c2n1 345893107 VOJYLHHHLRIAOE-UHFFFAOYSA-N 313.405 2.645 30 50 DFEA COc1ccc(-c2cc(-c3cccnc3)nc(N)c2C#N)cc1O 67756320 AGYYALLPNZKIOF-UHFFFAOYSA-N 318.336 2.979 30 50 DFEA CC1=C(Br)CN(c2nnc(C)c(C)c2C#N)CC1 281924528 HIFTYMGJCIORTB-UHFFFAOYSA-N 307.195 2.844 30 50 DFEA C[C@H]1OCC[C@H]1N/C(O)=N/C[C@H]1SCCc2ccccc21 330201739 YGOXKKFCSYUHFI-KCPJHIHWSA-N 306.431 2.698 30 50 DFEA N#CCCCOc1cccc(CN2CCN(C3CC3)[C@@H](C#N)C2)c1 371336992 RTVQRSAHBBNPOB-SFHVURJKSA-N 324.428 2.541 30 50 DFEA N#Cc1cc(C(F)(F)F)ccc1N1CCC[C@@H]1C(=O)NC1CC1 134893200 KMWKUFZKYYXSPQ-CQSZACIVSA-N 323.318 2.824 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2c(C)nc3sccn23)C1 91475783 SSUMVJJVPVCUTL-INIZCTEOSA-N 319.430 2.947 30 50 DFEA COCCn1ccnc1C1CCN(Cc2ccccc2C#N)CC1 91486063 UHLZHHDRUHRTCY-UHFFFAOYSA-N 324.428 2.781 30 50 DFEA COc1ccc(-c2nnc(S)n2N=Cc2ccco2)cc1 252429465 RHKSYYKHPATWJK-UHFFFAOYSA-N 300.343 2.718 30 50 DFEA CC#CC[C@H](CO)NCc1ccc(N(C)c2ccccc2)nc1 585118260 IMKUVMYWXCYUBD-QGZVFWFLSA-N 309.413 2.713 30 50 DFEA COC[C@@H]1CCC[C@@H]1n1ccnc1-c1ccc(C#CCO)s1 215609038 SWHBCSLUEKGVSM-ZFWWWQNUSA-N 316.426 2.943 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 19902859 BAXQNMJXEITDHG-INIZCTEOSA-N 315.344 2.967 30 50 DFEA CN(C)CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N 197454 IZVZWIFXQDHETF-UHFFFAOYSA-N 323.444 2.587 30 50 DFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 4728173 ZCOGOSBVKKDLDN-MRXNPFEDSA-N 301.342 2.811 30 50 DFEA CC(C)[C@@H](/N=C(/O)[C@H]1CCCC(O)=N1)c1nnc2ccccn12 328835361 XAKOVRFDLAKWKE-BXUZGUMPSA-N 315.377 2.892 30 50 DFEA N#Cc1nccnc1NCc1cccc(OCC(F)(F)F)c1 253393185 XSPWWVAFLJSEJE-UHFFFAOYSA-N 308.263 2.901 30 50 DFEA COCCC[C@@]1(CO)CCCN(Cc2cccc(C#N)c2)C1 91664824 OPZMTTLNHMRUCI-SFHVURJKSA-N 302.418 2.559 30 50 DFEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2nc[nH]c2c1 828327135 AXHUNVZNYWLRTA-XYOKQWHBSA-N 305.293 2.661 30 50 DFEA COC(=O)c1ccc(N/N=C2/C[C@H](C)n3ccnc32)cc1F 1875265727 WWFGKDHPOSIHFB-IPMBLIMHSA-N 302.309 2.590 30 50 DFEA Cc1ccccc1OCCOc1ccc(/C=N/n2cnnc2)cc1 2958478 MFHWIZHZBVDCFK-CIAFOILYSA-N 322.368 2.927 30 50 DFEA C=C(C)COc1c(CNC[C@H](C)n2cncn2)cccc1OC 55224961 BCUCZVNLKYNUFL-AWEZNQCLSA-N 316.405 2.592 30 50 DFEA C=CCn1cc(CNCC[C@@H]2COc3ccccc3O2)c(C)n1 55270027 LZCNCIJIEUQYJO-MRXNPFEDSA-N 313.401 2.697 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)[C@@H]2C[C@H]2c2ccco2)cnn1C 328612787 PXKFGSJLTOYAJK-UNIGVISCSA-N 315.373 2.912 30 50 DFEA N#Cc1ccc(Cl)c(C(=O)N2CCC[C@H](c3cc[nH]n3)C2)c1 367558748 FLQBRRFIAJDTFG-LBPRGKRZSA-N 314.776 2.955 30 50 DFEA CCOc1ccc(C/N=C(/NC)NCc2ccco2)cc1OC 239352335 ABUMHRFTSXOTCZ-UHFFFAOYSA-N 317.389 2.552 30 50 DFEA N#Cc1cc(NC(=O)N2CC[C@H](CN3CCCC3)C2)ccc1F 177548339 DLTUFJXTVTUMQK-CYBMUJFWSA-N 316.380 2.647 30 50 DFEA CC(=O)N[C@H]1CCCN(c2nc3ccccc3c(C)c2C#N)C1 450259099 DJIMOPANQFGPJG-AWEZNQCLSA-N 308.385 2.520 30 50 DFEA Cc1ccnc(NC[C@@H]2CCN(Cc3cc(C#N)n(C)c3)C2)c1 365244053 RZJPPQFOHYCNJW-HNNXBMFYSA-N 309.417 2.534 30 50 DFEA Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C#N)c1C 4144488 NUDROFHQXMCQBN-GHMZBOCLSA-N 304.371 2.842 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccccc1C#N 284655975 NNNZOSUZYLFAJV-RCCFBDPRSA-N 300.402 2.574 30 50 DFEA N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCC[C@H](O)C2)CC1 223350572 QWEVSHRHEGWBPU-RDJZCZTQSA-N 312.413 2.621 30 50 DFEA O=C(O)/C=C/C(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 334161861 GEMSVCICLYIIEN-MDZDMXLPSA-N 313.284 2.902 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2ccc(F)cc2F)C1 91636871 XBILHRIFTGEZDK-QGZVFWFLSA-N 323.339 2.777 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2ccc(OC)cc2OC)C1 91907981 NSCCJFBMSJVABE-GOSISDBHSA-N 319.401 2.947 30 50 DFEA C#Cc1ccc(C)c(OC[C@@H](O)CN(C)Cc2ccccc2)c1 1875330256 UVCVAIUMGGWNTF-IBGZPJMESA-N 309.409 2.848 30 50 DFEA Cc1c(F)cccc1-c1c(C#N)c(N)nc2c1[C@@H]1CC[C@H](C2)N1 75940344 ADTHOFUSJIWSQM-YGRLFVJLSA-N 308.360 2.999 30 50 DFEA C[C@@H]1CN(C2CCOCC2)CCN1c1ccc(C#N)c(Cl)c1 278667913 CIEGHWICHOVMBH-CYBMUJFWSA-N 319.836 2.901 30 50 DFEA C#Cc1ccc(CN2CCC[C@H](CCC(=O)NC3CC3)C2)cc1 12575549 UAEGKVBVESDSCK-QGZVFWFLSA-N 310.441 2.939 30 50 DFEA Cc1cc(Br)ccc1Cn1cc(C#N)ccc1=O 242339012 ZEENCXKVNPFZKS-UHFFFAOYSA-N 303.159 2.839 30 50 DFEA CC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1Cl 1393435 WYNFAVOLHPRYAF-YFHOEESVSA-N 301.173 2.966 30 50 DFEA C=CCn1cc(CNCc2cn3c(C)c(C)sc3n2)c(C)n1 55099759 ZAPWGDIWAQTYJX-UHFFFAOYSA-N 315.446 2.993 30 50 DFEA C=C(C)COc1cccc(C(=O)NCc2csc(N)n2)c1 55402613 HDEZFWJELBPQAN-UHFFFAOYSA-N 303.387 2.610 30 50 DFEA C=C(C)COc1ccc(NC(=O)N(C)[C@@H](C)CC(=O)NC)cc1 97217658 RDGKMEWNJSNELM-ZDUSSCGKSA-N 319.405 2.630 30 50 DFEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@]12O 257356160 GLOZYJRFVSVZDB-VNBWJKKMSA-N 304.430 2.994 30 50 DFEA N#Cc1ccc2c(c1)N(C(=O)[C@@H]1CCCc3cccnc31)CC2 277763497 FLLLDEZGRIHLFQ-MRXNPFEDSA-N 303.365 2.962 30 50 DFEA OC(=Nc1ccc2nc[nH]c2c1)c1ccc(NCC2CC2)nc1 328589529 INVNRCGDKUGUAY-UHFFFAOYSA-N 307.357 3.416 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3nc(C)ccc3C#N)C2)n1 328614849 XBEPFSSAMRTINB-CQSZACIVSA-N 310.361 2.518 30 50 DFEA CC1(C)CN(C(=O)c2ccc(F)c(C#N)c2)[C@@H]2CCC[C@H]2O1 375168484 RJCVCQGKNDEYLS-HUUCEWRRSA-N 302.349 2.869 30 50 DFEA CC(C)Oc1cccc(CCNC(=O)N2CCC(C#N)CC2)c1 584900841 DZSYNUPSWRBQPV-UHFFFAOYSA-N 315.417 2.961 30 50 DFEA C[C@@H](C(=O)O/N=C(\N)c1ccccc1)c1ccc([N+](=O)[O-])cc1 4985932 BVRVMCJBIKSAEX-LLVKDONJSA-N 313.313 2.562 30 50 DFEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1c[nH]c2ccccc12 101357504 AKFHCKXNAMBAKX-UDIJSBLGSA-N 319.364 2.699 30 50 DFEA Cc1cc(NC(=O)[C@H]2C[C@@]23CCc2ccccc23)n(CCC#N)n1 253426205 GCIOCOWODOTFEU-VQIMIIECSA-N 320.396 2.948 30 50 DFEA N=C1N/C(=N\c2cccc(Cl)c2)N[C@H](Cc2ccccc2)N1 96027055 AISLENPMCTYKBX-CQSZACIVSA-N 313.792 2.613 30 50 DFEA O=C1c2ccccc2C(=O)C1C(=Nc1nc[nH]n1)c1ccccc1 245240481 WGAUBJOXZRVWTR-UHFFFAOYSA-N 316.320 2.621 30 50 DFEA CCn1cc(CN(C)Cc2nc3ccccc3n2C)cc1C#N 584888422 NWVPPPYHDOTXHT-UHFFFAOYSA-N 307.401 2.898 30 50 DFEA C#CCCCc1noc([C@@H]2CCCN(C(=O)[C@H](C)CC)C2)n1 1875321040 RUHDBKQKRXSZPS-ZIAGYGMSSA-N 303.406 2.778 30 50 DFEA Cc1nccc(N2CCN(c3ccc(C#N)cc3Cl)CC2)n1 277764025 DFJKMBWBVXXZFN-UHFFFAOYSA-N 313.792 2.637 30 50 DFEA COc1cc2c(cc1OC)CN(c1nc(C)ccc1C#N)CC2 194309362 HAVYMLBGCYRZKC-UHFFFAOYSA-N 309.369 2.842 30 50 DFEA O=S(=O)(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1 441998 RJILUDDKXWSHJZ-CXUHLZMHSA-N 312.753 2.792 30 50 DFEA CC#CC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@H]2CCC[C@@H]21 925561993 FIAHXAQCNVUSSK-ULQDDVLXSA-N 311.381 2.523 30 50 DFEA CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1cccc(C)c1 2546506 OCIVSVAKORFIKR-LICLKQGHSA-N 316.430 2.848 30 50 DFEA C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2 239339025 LPHFHWNPEPROBF-GQSKVQJVSA-N 314.429 2.712 30 50 DFEA C#CC1(O)CCN([C@@H](C)c2nc3ccccc3n2C(F)F)CC1 585133803 VZVURJAMBOEVSR-LBPRGKRZSA-N 319.355 2.953 30 50 DFEA Cc1nc(C(=O)N[C@@H]2[C@H]3CCc4ccccc4[C@H]32)ccc1C#N 230107865 BCJZKZDKFNPSME-CGTJXYLNSA-N 303.365 2.720 30 50 DFEA C(=N/n1cnnc1)\c1ccc(OCCOc2ccccc2)cc1 2997100 UDEXZHATGWGODV-UDWIEESQSA-N 308.341 2.618 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1F 209431 TYWGNYNCRWMMRE-OAHLLOKOSA-N 312.300 2.710 30 50 DFEA Cc1ccc2c(c1)CC[C@@H](C(O)=Nc1cc(C)cn(C)c1=O)O2 330021185 XKCUNYBVCPNCPX-INIZCTEOSA-N 312.369 2.984 30 50 DFEA Cn1cc(CN[C@@H]2CCCN(c3ccccc3C#N)C2)cc1C#N 364571778 AQHBSEBNTHWNJY-QGZVFWFLSA-N 319.412 2.527 30 50 DFEA Cc1c(CN(C)Cc2cc(-c3ccncc3)no2)cc(C#N)n1C 72154217 SEXPHFFLXALQOQ-UHFFFAOYSA-N 321.384 2.887 30 50 DFEA Cc1cnc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)cn1 426739627 FJOVSJUYAZRPRY-UHFFFAOYSA-N 321.380 2.608 30 50 DFEA N#C[C@H]1CC12CCN(C(=O)[C@H](c1ccccc1)n1cccn1)CC2 1875308348 BJULIPAWFBPUKR-SJORKVTESA-N 320.396 2.625 30 50 DFEA Clc1ccccc1/C=N/N1CCN(c2ccccn2)CC1 5203817 QWCFQHGRZCWMID-CPNJWEJPSA-N 300.793 2.891 30 50 DFEA N#Cc1ccc(N2CCC(N3CCCNC3=O)CC2)cc1Cl 163861367 NNHKAEFCVIISTN-UHFFFAOYSA-N 318.808 2.596 30 50 DFEA CC(C)n1cnnc1SCC(O)=Nc1n[nH]c(C2CCC2)n1 329529340 TVESPDNOZFYPCD-UHFFFAOYSA-N 321.410 2.625 30 50 DFEA N#Cc1c(N)nc2c(c1COCc1ccccc1)[C@H]1CC[C@@H](C2)N1 71750769 HVMLWBBWCZGORJ-XJKSGUPXSA-N 320.396 2.601 30 50 DFEA Cc1nc(N2CCNC(=O)[C@H]2CC2CCCCC2)ccc1C#N 333856496 OTJTZEHGYLJXIC-MRXNPFEDSA-N 312.417 2.537 30 50 DFEA CN(Cc1ccc2ncccc2c1)C(=O)c1cc(C#N)cn1C 1506418610 CBXMYTDPIYOHFG-UHFFFAOYSA-N 304.353 2.717 30 50 DFEA CC#CC(=O)N(CC(=O)Nc1cccc(C)c1C)[C@H](C)CC 840549495 GIZHJQHVGMCAKL-CQSZACIVSA-N 300.402 2.892 30 50 DFEA CC1(C)OB(c2ccc([S@](=N)(=O)C(F)F)cc2)OC1(C)C 1857785606 BPRYATMUYIQCER-NRFANRHFSA-N 317.166 2.614 30 50 DFEA C=CCOc1ccc(CNn2cn[nH]c2=S)cc1OCC 6507407 PKVJRZMJHFTSSW-UHFFFAOYSA-N 306.391 2.648 30 50 DFEA Cc1cccc(/C=N\Nc2nnc(-c3ccccc3)c(O)n2)c1 31843540 CVVMGGDLCRBXPV-WQRHYEAKSA-N 305.341 2.999 30 50 DFEA CCc1ncc(/C(O)=N/[C@H]2CCO[C@@H]2c2cnn(C)c2C)s1 328610251 HCKGVKFIDODWPL-SMDDNHRTSA-N 320.418 2.582 30 50 DFEA N#C[C@@H]1CN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CCN1Cc1ccccc1 241923252 UEGRSWBTKVCTFP-YRXWBPOGSA-N 323.440 2.659 30 50 DFEA Cc1nccc([C@@H]2CCCN(C[C@H](O)c3ccc(C#N)cc3)C2)n1 763243903 VKBFMFCICVPSDH-MJGOQNOKSA-N 322.412 2.570 30 50 DFEA C#CCCC1(CCNC(=O)c2ncnc3c(C)csc23)N=N1 2325891602 PZFUYQLSOBVOBN-UHFFFAOYSA-N 313.386 2.695 30 50 DFEA CNc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(OC)cc1 100816378 BYKZWHGBUSBOMR-RGVLZGJSSA-N 322.368 2.804 30 50 DFEA COc1ccc([C@@H]2CC(=O)C=C(NC[C@@H]3CCCO3)C2)cc1 169914 YHVQUDWSKWALJV-KSSFIOAISA-N 301.386 2.794 30 50 DFEA COc1ccccc1[C@H](C#N)NC(=O)c1c(O)cccc1F 225397744 QLANZSXYVBNQMB-LBPRGKRZSA-N 300.289 2.535 30 50 DFEA CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1cccs1 1075358 OLVHUTRLFCFNFN-UHFFFAOYSA-N 321.402 2.962 30 50 DFEA CCc1nn(C)c(CC)c1CC(O)=Nc1nnc(C)n1C1CC1 328974607 CKYKSLSUOVTBLI-UHFFFAOYSA-N 316.409 2.610 30 50 DFEA C[C@@]12CC[C@@H]3C[C@]1(C#N)N(NC(=O)Cc1ccccc1)C[C@]32C 245241509 GXBYSUFJBLZVKZ-OQIJWPOYSA-N 309.413 2.665 30 50 DFEA N#Cc1ccc2c(c1)N(C(=O)C1CCC(F)(F)CC1)CC(=O)N2 332353276 ZTDHFEODQIHFCN-UHFFFAOYSA-N 319.311 2.669 30 50 DFEA C/C(=N\O)[C@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)=[N+]1[O-] 7813292 KMNGMFUKLTZDHP-FSEGOYHTSA-N 311.769 2.689 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1cccs1 328642297 YKHZPSCCRCADSG-TZMCWYRMSA-N 305.403 2.758 30 50 DFEA Cc1nc(C[C@H]2CCCN(c3ccc(C#N)cc3F)C2)no1 242087991 WAWSFLJQGIIEKL-CYBMUJFWSA-N 300.337 2.848 30 50 DFEA CC(C)(C)c1oc(C(N)=O)cc1CN1CCC[C@](C)(C#N)C1 670453929 LPXPEQGUNBVAFM-QGZVFWFLSA-N 303.406 2.802 30 50 DFEA Cc1cc(C#N)cc(NS(=O)(=O)c2cncc(Cl)c2)c1 1875316899 HPRGUBNREYZGDD-UHFFFAOYSA-N 307.762 2.716 30 50 DFEA C#CCCCc1noc([C@H]2CCCN(C(=O)[C@H](C)CC)C2)n1 1875321038 RUHDBKQKRXSZPS-KGLIPLIRSA-N 303.406 2.778 30 50 DFEA C#C[C@](C)(CC)NCC(=O)Nc1cc(OC)c(Cl)cc1OC 852100966 LSJVAYOYXHOSGM-MRXNPFEDSA-N 324.808 2.687 30 50 DFEA O=[N+]([O-])c1ccc(N/N=C2\CC[C@H]3CC[C@H]2O3)c([N+](=O)[O-])c1 104278973 MIKAQBGDLKPQNF-BQRBSTBGSA-N 306.278 2.612 30 50 DFEA CC(=O)C1=C(Sc2ccc(Cl)cc2)CS(=O)(=O)C1 1399969 BYWWXVRCMLNTSN-UHFFFAOYSA-N 302.804 2.704 30 50 DFEA O/C(=N/CCn1ccnc1)[C@H]1C[C@@]12CCOc1ccc(F)cc12 328608589 ZXCMPEAWOUUTRT-RHSMWYFYSA-N 315.348 2.719 30 50 DFEA N#Cc1cc(F)ccc1NC(=O)N1CC[C@@H](CN2CCCC2)C1 153446555 OLRZXVSPNUGZNR-ZDUSSCGKSA-N 316.380 2.647 30 50 DFEA COC[C@@H]1CCCN1C(=O)c1ccc(-c2cccc(C#N)n2)cc1 426555380 DTXKVNXROPWSTG-KRWDZBQOSA-N 321.380 2.871 30 50 DFEA C=CC[C@@]1(CO)CCCN(Cc2noc(C3CCCC3)n2)C1 92076881 CBYCCSWTMMSQGM-QGZVFWFLSA-N 305.422 2.878 30 50 DFEA N#Cc1cc2c(nc1S[C@@H]1CCCCNC1=O)CCCC2 192854757 OGEJASXIMUQDBY-CQSZACIVSA-N 301.415 2.593 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1 208830 MNVANNYOELQEAE-HNNXBMFYSA-N 312.300 2.710 30 50 DFEA N#Cc1cnc(N2CCCCC[C@H]2C[C@H](O)c2ccco2)cn1 133511084 OIHFFEJGEVTBPX-GJZGRUSLSA-N 312.373 2.814 30 50 DFEA C[C@H]1CN(CCCCNc2nccc(C#N)c2Cl)C[C@@H](C)O1 225652778 BVXMCMSARVZRHG-BETUJISGSA-N 322.840 2.908 30 50 DFEA C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(C)c2ncccc12 154614107 NFSLHTLWEBDASJ-UHFFFAOYSA-N 311.385 2.906 30 50 DFEA COc1cc(C(=O)N(C[C@@H](C)C#N)C2CC2)cc(OC)c1C 338287568 JNYSXVWXLVICRK-NSHDSACASA-N 302.374 2.777 30 50 DFEA C[C@H]1CN(C(=O)c2ccc(-c3cccnc3C#N)cc2)C[C@@H](C)O1 426549059 FQTNAEJEWGLREM-OKILXGFUSA-N 321.380 2.870 30 50 DFEA N#Cc1ccc(OC2CN(c3ncnc4sccc34)C2)cc1 162496796 ZTTLMKTZGCWIEV-UHFFFAOYSA-N 308.366 2.831 30 50 DFEA O=C(O)c1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1 244641246 GLZSDIMNGWESIQ-UHFFFAOYSA-N 324.365 2.814 30 50 DFEA CCc1cc(C#N)ccc1NC(=O)NC[C@@H]1CCCN1CC 299777864 FWKKIIHLCXUPFW-HNNXBMFYSA-N 300.406 2.726 30 50 DFEA N#Cc1ccc(N2CCC[C@@H]2[C@H]2COCC[C@H]2O)cc1Cl 408171490 KDZZOUQUNSTGQN-FVQBIDKESA-N 306.793 2.578 30 50 DFEA Cc1nccn1CCCN1C(=O)CS/C1=C/C(=O)C(C)(C)C 222033911 GUHPQWTYFKOACE-XNTDXEJSSA-N 321.446 2.614 30 50 DFEA C=C1CN(C(=O)[C@@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)C1 585131006 IXEJHPFCDHGDNR-MRXNPFEDSA-N 312.413 2.554 30 50 DFEA CCc1ccc([C@@H]2CN(C(=O)c3ccnc(C#N)c3)CCO2)cc1 194343518 VEROLAVIAOKVAW-SFHVURJKSA-N 321.380 2.729 30 50 DFEA CC1(C)OB(c2cccc(Cl)c2CNC2CC2)OC1(C)C 169956032 XWHDJXWDRBDIMN-UHFFFAOYSA-N 307.630 2.891 30 50 DFEA CCC(CC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 8570273 JYPZNQYUHBNOHV-UHFFFAOYSA-N 312.377 2.526 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)OCCN1CCCc2ccccc21 225607827 ZSANNPFAXZICIQ-SJLPKXTDSA-N 315.413 2.964 30 50 DFEA COCCC[C@H]1CCCCN1S(=O)(=O)c1cccc(C#N)c1 77393697 WAWKPOCJIGZRKA-OAHLLOKOSA-N 322.430 2.528 30 50 DFEA CC1(C)OB(c2cc([N+](=O)[O-])cc(Cl)c2F)OC1(C)C 616567886 CZMAQYYIFVHEJT-UHFFFAOYSA-N 301.510 2.687 30 50 DFEA C[C@@H](NC(=O)c1ccccc1C#N)c1nncn1C1CCCC1 299770955 OIBJRLJQMCBXIA-GFCCVEGCSA-N 309.373 2.756 30 50 DFEA C#CCCC1(CCC(=O)N2CC[C@@H](C3CCOCC3)C2)N=N1 952880235 DNYLPAIRFTXKGW-OAHLLOKOSA-N 303.406 2.617 30 50 DFEA COc1cc(C(=O)NC2(c3ccc(C#N)cc3)CCC2)sn1 585142566 YMLXMRMTBMEFET-UHFFFAOYSA-N 313.382 2.833 30 50 DFEA COc1ccccc1NC(=O)/C(=N/Nc1ccccc1)C(C)=O 5495234 KVDQSOVOXRBAND-CAPFRKAQSA-N 311.341 2.691 30 50 DFEA Cc1cc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)n(CCC#N)n1 253428052 GZLGEEBMXWKFCA-MRXNPFEDSA-N 324.384 2.664 30 50 DFEA CC(C)OCC/N=C(/O)NC[C@H]1CCO[C@@H]1c1ccccc1 328623097 IVTVNQWYURIWEM-HZPDHXFCSA-N 306.406 2.693 30 50 DFEA O/C(=N/CCc1ccccc1F)c1c[nH]nc1[C@@H]1CCOC1 328635168 UPUXRGWQBBEBOL-GFCCVEGCSA-N 303.337 2.600 30 50 DFEA Cc1csc(C/C(N)=N/OCc2csc(C3CC3)n2)n1 153111841 HWNQGVXBHRXJNK-UHFFFAOYSA-N 308.432 2.817 30 50 DFEA CC(C)[C@@H](CO)NC(=O)c1cccc(-c2ccc(C#N)cc2)c1 426707337 CZFGQTBUWVKHRA-GOSISDBHSA-N 308.381 2.972 30 50 DFEA C=CCN1C[C@H](C(=O)N2CCC3(CCCCCC3)C2)CC1=O 952961156 QCGFUVRMEJZFDY-OAHLLOKOSA-N 304.434 2.594 30 50 DFEA NC(N)=N/N=C/c1ccc(OCc2ccccc2Cl)cc1 5091449 ABHCKRUQSBLDMN-DJKKODMXSA-N 302.765 2.526 30 50 DFEA N#Cc1cc(-c2cccc(CN3C(=O)CCCC3=O)c2)ccc1N 2325817451 AVBZXBTVVDZAJF-UHFFFAOYSA-N 319.364 2.847 30 50 DFEA C#CCCC1(CCOc2c(C(=O)OC)cccc2[N+](=O)[O-])N=N1 2325899729 UEEZXSDRICSRNT-UHFFFAOYSA-N 317.301 2.726 30 50 DFEA C=C(C)COc1cccc(C(=O)N(CC)Cc2noc(C)n2)c1 55341334 HJRPBPRHTBTDBX-UHFFFAOYSA-N 315.373 2.995 30 50 DFEA N#Cc1n[nH]cc1-c1cc(NCc2cccnc2)nc2[nH]ccc12 72418091 VFINCUDTZAJUPG-UHFFFAOYSA-N 315.340 2.832 30 50 DFEA COc1ccc(NC(=O)N[C@H](C)c2nccs2)cc1C#N 1875329558 CQJTWFQNUQMYSE-SECBINFHSA-N 302.359 2.906 30 50 DFEA CN1C(=O)CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c21 169810441 MKYZPVTYDATXLW-UHFFFAOYSA-N 321.613 2.548 30 50 DFEA in-vitro N#Cc1cc(Br)ccc1NCCCCn1cnnc1 170593995 DLVLXXQVUKOLEW-UHFFFAOYSA-N 320.194 2.805 30 50 DFEA Cc1ccc(OC/C(O)=N/c2ncn[nH]2)c(Br)c1 18007349 BCIQRCHVOVWEKA-UHFFFAOYSA-N 311.139 2.543 30 50 DFEA C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)SC1=S 12343640 GBVNIERPTKVKGH-YFHOEESVSA-N 322.367 2.688 30 50 DFEA N#Cc1ccccc1Cn1cnc2nc3c(cc2c1=O)CCCC3 8610546 LZZXXKGBIQLTRM-UHFFFAOYSA-N 316.364 2.590 30 50 DFEA CN(Cc1ccc(C#N)o1)C[C@@H]1CCN(C)[C@H]1c1cccnc1 328636117 NWIQZPMIRDSLQM-YJBOKZPZSA-N 310.401 2.671 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@@H]3C[C@H](O)CC[C@H]3C1)CCCC2 450817812 YOXVZGXJBGXAFF-UKPHBRMFSA-N 311.429 2.819 30 50 DFEA C=CCNc1ccc(C(=O)N2CC[C@@H](O)CC(C)(C)C2)cc1 584893217 GVRAKLVXIFVQTQ-MRXNPFEDSA-N 302.418 2.908 30 50 DFEA N#CC[C@@]1(O)CCN(C(=O)c2ccccc2Oc2ccccc2)C1 592841528 ZJLYGABSJZRFHJ-LJQANCHMSA-N 322.364 2.970 30 50 DFEA CC(C)(C)c1ccc(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1 5610783 RQZLMRINLBAVFR-UHFFFAOYSA-N 303.383 2.809 30 50 DFEA C#CCCC1(CCNC(=O)Cc2ccn(C3CCCC3)n2)N=N1 2325891539 NJJIZNBCXNKWMH-UHFFFAOYSA-N 313.405 2.623 30 50 DFEA N#Cc1c2c(c(NCCCO)n3c1nc1ccccc13)CCC2 4135816 ABQPIBUOVPUSRN-UHFFFAOYSA-N 306.369 2.642 30 50 DFEA N#Cc1cc2c(nc1N1CCC[C@@H](c3ncc[nH]3)C1)CCCC2 77555535 RAPPDCBABQGPMR-CQSZACIVSA-N 307.401 2.939 30 50 DFEA CC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)c(Cl)c1 119590661 VXCPMLKVWMSJTR-INIZCTEOSA-N 322.792 2.976 30 50 DFEA N#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)nc1 129295032 RJVSUAFQGGXUCO-SWLSCSKDSA-N 301.296 2.544 30 50 DFEA CC1(C)OB(c2cccc(C(=O)N3CCCCC3)c2)OC1(C)C 169745837 WACUHMBKMIVYKO-UHFFFAOYSA-N 315.222 2.612 30 50 DFEA in-vitro N#Cc1ccc(S(=O)(=O)Cc2ccon2)cc1C(F)(F)F 170612331 ATJZKJGQUSYWKE-UHFFFAOYSA-N 316.260 2.539 30 50 DFEA C[C@@]1(C(=O)N[C@@H](C#N)c2cccc(Cl)c2)C[C@H]2CC[C@H]1O2 225403846 FOJXMQZMXNUKJL-HLPPOEQASA-N 304.777 2.978 30 50 DFEA Cn1ccnc1[C@H](NCc1ccc(C#N)cc1)C1CCOCC1 284776408 QAUNMPJDLZMHSU-QGZVFWFLSA-N 310.401 2.549 30 50 DFEA C=CC(=O)N1C[C@H](/N=C(/O)C(F)(F)F)CC[C@@H]1C(F)(F)F 328598296 KZBGPCOBXLZUGN-RNFRBKRXSA-N 318.217 2.613 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2scnc2C)cn1 328628784 OCSHCWIFLAHBBM-GXTWGEPZSA-N 320.418 2.902 30 50 DFEA Cc1cc(N(C)C)nc(N=C(O)N2Cc3ccccc3[C@@H]2C)n1 328657352 OVDXHXPXKCVCEE-LBPRGKRZSA-N 311.389 2.973 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/Cc2csc(C)n2)cn1 328629963 PHZHKPRMHMXYQF-UONOGXRCSA-N 320.418 2.902 30 50 DFEA O/C(=N/C1CN(/C(O)=N\[C@@H]2CCCC(F)(F)C2)C1)C1CCC1 330123997 AZLGBCWMAMKUOV-LLVKDONJSA-N 315.364 2.919 30 50 DFEA Cc1cc(C#N)nc(N2CCC[C@@H]2[C@H]2CCCC[C@]2(C)O)n1 284487861 CERNFRQHDGJGBP-INMHGKMJSA-N 300.406 2.567 30 50 DFEA CC(C)n1cc([C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2CO)cn1 284696857 SXHYSADZOBYDMV-OALUTQOASA-N 324.428 2.544 30 50 DFEA OCC#Cc1csc(CN2CCC(c3ccncc3)CC2)c1 828644625 OCUKXAFHKIWMEA-UHFFFAOYSA-N 312.438 2.867 30 50 DFEA N#CC1CCN(C(=O)C(F)(F)c2cc(F)cc(F)c2)CC1 874252257 HKFQUZNOWOHCRL-UHFFFAOYSA-N 300.255 2.819 30 50 DFEA N#Cc1ccc(C(=O)Nc2ccccc2OC[C@@H]2CCCO2)cn1 952984892 UEHHQTSLWIMUCH-HNNXBMFYSA-N 323.352 2.763 30 50 DFEA CCCNC(=O)c1ccc(C)c(NC(=O)c2cc(C#N)c[nH]2)c1 952866519 ANUQNQCWRYUHPN-UHFFFAOYSA-N 310.357 2.587 30 50 DFEA C[C@@H](CCCC#C[Si](C)(C)C)OC(=O)CCn1ccnn1 888099743 VWOIYYUYDMBCFP-AWEZNQCLSA-N 307.470 2.651 30 50 DFEA COC(=O)C1=C(C)N/C(=C/c2ccccc2C(F)(F)F)C1=O 4095438 QPKHLXTZRCFWBJ-YRNVUSSQSA-N 311.259 2.666 30 50 DFEA CC1(C)OB(c2cc(C=O)cc(OC(F)(F)F)c2)OC1(C)C 169748180 GFHMALKDEOCONV-UHFFFAOYSA-N 316.084 2.697 30 50 DFEA N#Cc1cc(Br)cnc1N[C@@H]1CC12CCOCC2 333226706 SZCMGPPYDKOEDR-LLVKDONJSA-N 308.179 2.697 30 50 DFEA C=C(C)C[C@H](C)C(=O)Nc1cccc(-n2cc(C(=O)O)nn2)c1 263457868 PKWCPTFGZAXHIU-NSHDSACASA-N 314.345 2.506 30 50 DFEA COc1ccc([C@@H](C)CC/N=C(/O)N2C[C@@H]3CC[C@H](C2)O3)cc1 329801709 JUJGLHIJUSIJHH-RRQGHBQHSA-N 318.417 2.966 30 50 DFEA C[C@H](CC#N)NC(=O)C[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 390834770 YEAGODXYBKQIHY-MCIONIFRSA-N 323.437 2.878 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2COc3c(C)cccc3C2)N=N1 952880964 MYOBHUQIYFATNB-HNNXBMFYSA-N 311.385 2.770 30 50 DFEA CC(C)Cn1ccc(CNCc2cc(C#N)ccc2N(C)C)n1 2325784052 XFIRXFYNPFUVGW-UHFFFAOYSA-N 311.433 2.767 30 50 DFEA CC[C@@H](C#N)S(=O)(=O)N(CC)[C@H](c1cccnc1)C(C)C 230188548 UILXXPUEJWTOOE-GJZGRUSLSA-N 309.435 2.733 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)NCCCc2ccccn2)cc1 215154878 ZMOGTPGFQYFCGZ-UHFFFAOYSA-N 322.408 2.567 30 50 DFEA N#Cc1ccccc1/C=C/C(=O)N1CCC[C@H](OCC2CC2)C1 364498069 WKGVAVXNFMUWRC-BBVFFXRHSA-N 310.397 2.989 30 50 DFEA N#Cc1nccnc1N1CCC[C@H](OCc2ccccc2F)C1 373683951 SYFGZDVOMLBCDX-AWEZNQCLSA-N 312.348 2.673 30 50 DFEA C=CCN1CCC[C@H]1C(=O)Nc1ccccc1CN1CCCC1 952961048 CGQSKASSGHMVOJ-SFHVURJKSA-N 313.445 2.871 30 50 DFEA CN(CCC#N)c1cnn(-c2ccc(F)cc2F)c(=O)c1Cl 301703305 AKYNAFVFUSXLOB-UHFFFAOYSA-N 324.718 2.514 30 50 DFEA COC(=O)C[C@](C)(NCc1cccc(C#N)c1)c1ccncc1 191904278 LRUCHHIFAHSWCJ-SFHVURJKSA-N 309.369 2.521 30 50 DFEA Cc1ccc(Nc2nc3ccc(C)cn3c(=O)c2/C=N/O)cc1 442739 MMHVSCSQIIIBCK-GIJQJNRQSA-N 308.341 2.863 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc3[nH]c(C(=O)O)cc3c2)N=N1 2325900931 NYKUAGMHNUOTIW-UHFFFAOYSA-N 324.340 2.562 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccccc1 182788 ATVXNHHRWCBABS-INIZCTEOSA-N 309.321 2.881 30 50 DFEA N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2 2999125 CBSZVPKUGQCGOE-UHFFFAOYSA-N 303.299 2.862 30 50 DFEA Cc1ccnc(N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1C#N 343246400 ULQVAGCKXDISHG-MLGOLLRUSA-N 315.323 2.852 30 50 DFEA CCN1C[C@H](C)N(C(=O)Nc2ccc(F)cc2C#N)C[C@H]1C 252511529 HRKCZTRURVKKGY-NEPJUHHUSA-N 304.369 2.644 30 50 DFEA CCOc1c([N+](=O)[O-])cc2c(Cl)c(C#N)cnc2c1[N+](=O)[O-] 214478604 UQLXKWDEPZDBKJ-UHFFFAOYSA-N 322.664 2.975 30 50 DFEA Nc1nnc(CC/N=C(/O)CC2CCC(C(F)(F)F)CC2)o1 329126128 YJLVMEDIRWGDKH-UHFFFAOYSA-N 320.315 2.910 30 50 DFEA CCC(=NN1CCN(c2ccccn2)CC1)c1ccc(O)cc1 243957159 CGXJXJOGGPVYRM-UHFFFAOYSA-N 310.401 2.724 30 50 DFEA Cc1c(Cl)cnc(N2CCC[C@@H]2c2ccc(N)nn2)c1C#N 886086401 UKLFWWIVIITWGP-CYBMUJFWSA-N 314.780 2.629 30 50 DFEA CC1(C)OB(c2c[nH]c3ncc(C(F)(F)F)cc23)OC1(C)C 169794179 ZHMRWVDGJNATPM-UHFFFAOYSA-N 312.100 2.881 30 50 DFEA in-vitro N#Cc1ccc(CC(=O)Nc2nnc(C(F)(F)F)s2)cc1 194730028 JOGJHRSDHFUFEF-UHFFFAOYSA-N 312.276 2.610 30 50 DFEA COc1ccc([C@H](C)CC/N=C(/O)N2C[C@@H]3CC[C@H](C2)O3)cc1 329801710 JUJGLHIJUSIJHH-XYPHTWIQSA-N 318.417 2.966 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 1757506 CTSYFKQIZOGWRS-HNNXBMFYSA-N 303.358 2.780 30 50 DFEA CC1(C)OB(c2cccc(N3CCCCC3=O)c2)OC1(C)C 170003051 USVXZQJPHBZNGG-UHFFFAOYSA-N 301.195 2.503 30 50 DFEA CC/C(O)=N/C(C)(C)CC(=O)N1CCN(c2ccccc2)CC1 328589855 KRXNBHVGHZXSOZ-UHFFFAOYSA-N 317.433 2.870 30 50 DFEA C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1cccs1 245325291 FGBWBNDZYDGSHA-SQWGHXPGSA-N 312.354 2.723 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](C)N2CCC[C@H](C)C2)N=N1 952882330 PLOKDNQBWMCRRK-GJZGRUSLSA-N 304.438 2.579 30 50 DFEA Cc1nc2c(n1[C@H]1CCN(c3ccc(C#N)nc3)C1)CCCC2 275268281 DTFHWZFXTXRXEC-INIZCTEOSA-N 307.401 2.788 30 50 DFEA COc1ccccc1C1(CNc2cc[nH]c(=N)c2C#N)CCC1 2325861171 HTJGIYSRXNMNLU-UHFFFAOYSA-N 308.385 2.908 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H]2c2ccccn2)o1 65409939 ZCGKLEPQNDEBDO-INIZCTEOSA-N 324.380 2.774 30 50 DFEA C=CC[C@@H](CC)NC(=O)Nc1ccccc1CN1CCNC1=O 282039883 ULKYDMCIBTVTJD-CQSZACIVSA-N 316.405 2.688 30 50 DFEA CC1=CC(=O)C(C(C)C)=C/C1=N\S(=O)(=O)c1ccccc1 15856887 GYIMAAOCKRVUQH-BMRADRMJSA-N 303.383 2.928 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccccc2[C@@H]2CNC(=O)C2)N=N1 2325892913 PQMPRRLPBOVJSF-ZDUSSCGKSA-N 324.384 2.584 30 50 DFEA Cc1sc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C#N)c1C 4144485 NUDROFHQXMCQBN-QWRGUYRKSA-N 304.371 2.842 30 50 DFEA Cc1cc(C)n(CC(=O)Nc2ccccc2Cl)c(=O)c1C#N 4384501 TYNSGXFJELMUQW-UHFFFAOYSA-N 315.760 2.629 30 50 DFEA N#Cc1cc(F)c(NC[C@H]2CCC3(CCOCC3)[C@@H]2O)c(F)c1 253393084 QAUYKFOUEXIWBE-MLGOLLRUSA-N 322.355 2.816 30 50 DFEA CO[C@H]1c2ccccc2C[C@H]1NC(=O)[C@]1(C#N)CC12CCCC2 333309184 LJVLFWNNQJOWGS-JTDSTZFVSA-N 310.397 2.889 30 50 DFEA CCn1ccnc1[C@@H](Nc1ncccc1C#N)C1CCOCC1 284472330 DROMSUCDHLYPLE-HNNXBMFYSA-N 311.389 2.749 30 50 DFEA CC(C)c1nc(C(=O)Nc2[nH]nc(C3CC3)c2C#N)cs1 290582465 QHQCRSMDJDSCCG-UHFFFAOYSA-N 301.375 2.991 30 50 DFEA Cc1noc([C@]23CCC[C@H]2CN(c2ccc(C#N)c(C)n2)C3)n1 888098110 ZYKRRQFPDGYICO-YOEHRIQHSA-N 309.373 2.511 30 50 DFEA CCCCNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745751 VJOWMSHFZXSAFY-UHFFFAOYSA-N 318.226 2.907 30 50 DFEA in-vitro CO[C@H]1C[C@@H](N(C)C(=O)NCc2ccc(C#N)s2)C12CCC2 422234350 SHNJQDFKPIWNQN-KGLIPLIRSA-N 319.430 2.719 30 50 DFEA NC1(C#CC(=O)NC2(c3ccccc3F)CCCCC2)CC1 2325801757 VBOIJZAKGKKMIE-UHFFFAOYSA-N 300.377 2.596 30 50 DFEA O=C(C[n+]1ccc(-c2ccccc2)nc1)c1ccccc1[N+](=O)[O-] 3121741 AIIIFHNSUKAEGZ-UHFFFAOYSA-N 320.328 2.827 30 50 DFEA C[C@H]1CCC[C@@]1(C#N)NC(=O)c1ncccc1Br 252480222 BYKRIFYEEDFWKK-ZANVPECISA-N 308.179 2.656 30 50 DFEA N#Cc1ccc(C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)[nH]1 122959032 UDSTWHNOYGMEAS-HNNXBMFYSA-N 323.352 2.635 30 50 DFEA N#Cc1cccc(N2CC[C@]3(CCCN(C4CCCC4)C3=O)C2)n1 91987466 DJFHOFGAGBEPNL-LJQANCHMSA-N 324.428 2.715 30 50 DFEA C=CCCO[C@@H](C)C(=O)NCc1cc(C(=O)O)sc1Cl 1875286038 CJAWNSZMUWSLTL-QMMMGPOBSA-N 317.794 2.697 30 50 DFEA C#CCCCCC(=O)Nc1ccc(Cl)c(S(C)(=O)=O)c1 170607372 YVMDUIWBKZOQRN-UHFFFAOYSA-N 313.806 2.876 30 50 DFEA CCCCCCCS(=O)(=O)Nc1csc(C(N)=O)c1 585129086 XGUCCKBMGLHGNF-UHFFFAOYSA-N 304.437 2.559 30 50 DFEA CN(Cc1cn(C(C)(C)C)nn1)Cc1cc(C#N)ccc1F 225393722 MIYXNISSYHRABL-UHFFFAOYSA-N 301.369 2.676 30 50 DFEA NC(N)=N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 4151799 YGTWHYDKFQWMCH-DJKKODMXSA-N 302.765 2.526 30 50 DFEA O/C(=N/CCc1ccccc1F)c1c[nH]nc1[C@H]1CCOC1 328635169 UPUXRGWQBBEBOL-LBPRGKRZSA-N 303.337 2.600 30 50 DFEA CCOC(=O)[C@@H]1C/C(=C/c2ccc(=N)[nH]c2)C(=O)c2ccccc21 1875308502 JBDDOSJKHNSXNU-RCBBPTIPSA-N 322.364 2.811 30 50 DFEA O=[N+]([O-])c1ccc(OC[C@@H]2CO2)c(OCc2ccccc2)c1 141347156 JQPUUZRWDVLPNO-AWEZNQCLSA-N 301.298 2.951 30 50 DFEA in-vitro C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccncc1 19791120 PEEMNJDSLAMIJK-HEHNFIMWSA-N 308.429 2.932 30 50 DFEA CC1(C)OB(c2cc(CN3CCCC3)ccc2F)OC1(C)C 169951761 HZWWLSXNGSJJFI-UHFFFAOYSA-N 305.202 2.721 30 50 DFEA CC1(C)OB(c2ccc(CNCc3ccco3)cc2)OC1(C)C 169974923 QPQNBJAKBHJWPK-UHFFFAOYSA-N 313.206 2.869 30 50 DFEA CC(C)(C)C(=O)Nc1cc(/C=N/O)cnc1Br 35270538 IXPCJOHCTBBFPK-MKMNVTDBSA-N 300.156 2.637 30 50 DFEA in-vitro N#Cc1cccnc1NCCOC(=O)c1ccc2ncccc2c1 123596772 BSSLYPVNDIWYBK-UHFFFAOYSA-N 318.336 2.770 30 50 DFEA CC1(C)OB(c2cc(Cl)cnc2N2CCCC2)OC1(C)C 169955691 WHPZKHMOSPVQKX-UHFFFAOYSA-N 308.618 2.634 30 50 DFEA COc1ccc(OC)c([C@@H]2C[C@@H]2C(=O)N(C)C2(C#N)CCC2)c1 191219384 BDLAONKUYRJCKL-ZFWWWQNUSA-N 314.385 2.712 30 50 DFEA CN(/C(N)=N/CCc1ccc(F)c(Br)c1)C1CC1 253427043 VJMOKPPQRJPZQV-UHFFFAOYSA-N 314.202 2.540 30 50 DFEA N#C[C@H](c1ccccc1)N1CCC[C@H](c2nnc3n2CCC3)C1 408523695 MLEAWWJUUQBHHZ-JKSUJKDBSA-N 307.401 2.669 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC[C@H]2c2ccccc2)N=N1 952882169 SBSGJWUSGATZOX-INIZCTEOSA-N 311.385 2.942 30 50 DFEA C=C1CCN(C(=O)OC(C)(C)C)C[C@@H]1OC(=O)c1cncs1 1123022570 HRKVJXGUFHHLDQ-NSHDSACASA-N 324.402 2.866 30 50 DFEA C[C@]1(CN2CCO[C@@H](c3cccc(C#N)c3)C2)CCCCO1 1414123183 ZTOCXYZDTXBVFX-QZTJIDSGSA-N 300.402 2.891 30 50 DFEA O=C(Cc1csc(C2CC2)n1)NCC#Cc1cccc(F)c1 1875269750 BEJICJFVBWFTOM-UHFFFAOYSA-N 314.385 2.870 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCn1nnc2ccccc21 67840115 GQQYNGWJSLHFOM-HUUCEWRRSA-N 310.401 2.943 30 50 DFEA CN(C)c1ccc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cn1 71747726 RNCFJRVUNFZUKM-UHFFFAOYSA-N 304.357 2.659 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccc(C#N)cc1F 284772924 XNJMHKAGNORYRZ-BPQIPLTHSA-N 318.392 2.713 30 50 DFEA CC(=O)N1CCC[C@H](c2nnc(C3(C#N)CCCC3)o2)[C@@H]1C 1775959747 UBLUGRVBZYCOKA-AAEUAGOBSA-N 302.378 2.519 30 50 DFEA CC(=O)N(C[C@H]1CCCN1Cc1ccc(C#N)cc1F)C1CC1 275735559 PHQSZMIUPUBACS-QGZVFWFLSA-N 315.392 2.673 30 50 DFEA CC1(C)OB(c2cc(Br)cc(C#N)c2)OC1(C)C 169746277 RXYJIHWLAKWJTK-UHFFFAOYSA-N 307.984 2.620 30 50 DFEA in-vitro C=CCNC(=O)/C(=C\c1ccccc1F)NC(=O)c1ccccc1 16790488 KYSNGKKSTSQIGC-GHRIWEEISA-N 324.355 2.899 30 50 DFEA COc1cc2c(c(OC)c1OC)CN([C@@H]1CC[C@@H](C#N)C1)CC2 2325803866 HGSPIVFRGWPUTN-TZMCWYRMSA-N 316.401 2.763 30 50 DFEA C#CCCC1(CCC(=O)N(C)Cc2nc3ccccc3[nH]2)N=N1 2325891999 WKZAEGREFGVAFJ-UHFFFAOYSA-N 309.373 2.877 30 50 DFEA Oc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 3898147 IEPMTBDTINWESR-RQZCQDPDSA-N 304.313 2.658 30 50 DFEA CCCn1c(C)nnc1SCC(=O)Nc1sccc1C#N 6400233 BPVFNIVOGKPFRQ-UHFFFAOYSA-N 321.431 2.661 30 50 DFEA Cc1occc1/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1nccs1 328649358 VAPDRYBOCILMRR-RYUDHWBXSA-N 323.393 2.962 30 50 DFEA CC(=O)N1CC(Nc2ccc(C3(C#N)CCCC3)cc2)=CC1=O 218461854 FPRFWWCYGAEYKE-UHFFFAOYSA-N 309.369 2.706 30 50 DFEA Cc1nn(C)cc1[C@H]1CCCN1C(=O)/C=C/c1cccc(C#N)c1 369379084 JRLNYTHOKWTCHC-GFOMBABLSA-N 320.396 2.977 30 50 DFEA Cn1c(C2CCN(c3nccnc3C#N)CC2)nc2ccccc21 670470670 PFAQXBUTNIMYDA-UHFFFAOYSA-N 318.384 2.619 30 50 DFEA CC1(C)CN(C(=O)c2ccc(C#N)[nH]2)[C@H]1c1nccn1CC1CC1 952890421 AHVKOFYAYYJWDF-HNNXBMFYSA-N 323.400 2.716 30 50 DFEA C=C[C@](C)(CC)C(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 408520930 BUKDEHNGONIMIC-XYJFISCASA-N 301.434 2.793 30 50 DFEA Cc1cc(Br)cn2c(CN(C)C[C@@H](C)C#N)cnc12 273447836 GZNXMXVOEHGDTK-JTQLQIEISA-N 321.222 2.997 30 50 DFEA CC1(C)OB(c2cc(Br)ccc2C#N)OC1(C)C 200011955 BFFOEKGRPYYDIR-UHFFFAOYSA-N 307.984 2.620 30 50 DFEA CN(C)CCN(Cc1ccccc1)c1ccnc(N(C)C)c1C#N 210132 UWCHZLHBUCHJFR-UHFFFAOYSA-N 323.444 2.587 30 50 DFEA CC1=CC(=O)C=C(C)C1=NOC(=O)c1ccc([N+](=O)[O-])cc1 457509 HATHWCYXHFFDHD-UHFFFAOYSA-N 300.270 2.583 30 50 DFEA CON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl 3105039 UOFCUECTANRUMS-UHFFFAOYSA-N 312.704 2.630 30 50 DFEA C=C(C)CNC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1 288684461 XBEZQLMDSGJJBM-UHFFFAOYSA-N 315.822 2.585 30 50 DFEA CCOC(=O)C1CCN([C@H](C#N)c2ccc(OC)cc2)CC1 221523941 LYMYQQURMAFPGC-MRXNPFEDSA-N 302.374 2.535 30 50 DFEA CCOC(=O)COc1c(Cl)cc(Br)cc1C#N 261507066 DXHHFGSEJXOYIS-UHFFFAOYSA-N 318.554 2.916 30 50 DFEA Cc1c(-c2noc(C(C)(C)C#N)n2)nn(-c2ccccc2)c1N 1615588200 YZNBDYJWWWSRDO-UHFFFAOYSA-N 308.345 2.614 30 50 DFEA C[C@@H](NS(=O)(=O)c1ccccc1C#N)[C@@H]1C[C@H]2CC[C@H]1C2 225364440 LEURYXHHTBLNQU-OSFYFWSMSA-N 304.415 2.661 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@@H]1c1cccc(F)c1 225678392 ZTPKKXNAWHZWQN-CZUORRHYSA-N 314.316 2.547 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@@H](O)c3ccccc3C1)CCC2 368222367 QJVGACHCOVWPLM-GOSISDBHSA-N 305.381 2.886 30 50 DFEA 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 248113340 ZAKGZFLBUUMGST-LZSAJCEQSA-N 304.411 2.991 30 50 DFEA C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1ccc(F)cc1 245238413 NLOLBHQOIWEONU-QYDQDYAYSA-N 324.315 2.800 30 50 DFEA CC(C)c1nc([C@H]2CN(c3cnccc3C#N)C[C@@H]2C2CC2)n[nH]1 685941577 ZKXMOXHHEGUTMV-CABCVRRESA-N 322.416 2.825 30 50 DFEA Cc1nc(N2CCC[C@H]2c2ccc(N)nn2)c(Cl)cc1C#N 886085695 KQVZZVSMIVDKGT-ZDUSSCGKSA-N 314.780 2.629 30 50 DFEA C[C@@H]1CCCN1Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169972143 YVGVXWIAMMZCBI-CQSZACIVSA-N 301.239 2.970 30 50 DFEA in-vitro N#Cc1cccc(/C=C2\S/C(=N/C3CCCCC3)NC2=O)n1 585136121 RFFLUHXORYMDSZ-ZROIWOOFSA-N 312.398 2.846 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C(\O)COc2ccccc2)cc1 352102 PAEAZBRZRLRWIS-UHFFFAOYSA-N 305.355 2.719 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C(\O)c2cccc([N+](=O)[O-])c2)cc1 457734 OLZWSDXRKYVYGP-UHFFFAOYSA-N 320.326 2.597 30 50 DFEA C#CCOC(=O)CSC(=N)Nc1nc2ccccc2s1 5494273 RPMPCNQBIYZNLC-UHFFFAOYSA-N 305.384 2.553 30 50 DFEA C=CCCC(=O)N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 12704601 VBZBGNULBJOXCX-OAHLLOKOSA-N 320.820 2.566 30 50 DFEA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)CC#N 6379885 OOUWSELBXXNCQS-UHFFFAOYSA-N 314.366 2.978 30 50 DFEA C=CCCC(=O)N1CCC[C@H](CNC(=O)c2ccc(F)cc2)C1 12747227 MLZSUOQDOAMKMM-CQSZACIVSA-N 318.392 2.760 30 50 DFEA CCCN(Cc1ccc(C#N)cc1)C(=O)C(F)(F)C(C)(C)O 170597785 KLENTEBTABTWQR-UHFFFAOYSA-N 310.344 2.703 30 50 DFEA N#Cc1ccc(Cl)cc1N1CCC(Cn2cncn2)CC1 274984913 CNMXFFWGPXUISK-UHFFFAOYSA-N 301.781 2.720 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C(C3CC3)C3CC3)C2)n1 328611299 LCISDTONIPNOGZ-CQSZACIVSA-N 316.405 2.701 30 50 DFEA C=CC[C@@H]1C=CC[C@@H](CC=C)N1CC(=O)Nc1ccn(C)n1 1704335284 MNLJHHRVZRKRMO-HUUCEWRRSA-N 300.406 2.510 30 50 DFEA C#CCCC1(CCC(=O)N2CCc3sc(C)nc3C2)N=N1 2325900051 JCNJZUORDYDGLO-UHFFFAOYSA-N 302.403 2.692 30 50 DFEA C=C(C)Cn1nc(C)c(CCC(=O)N[C@H](CO)[C@H](C)CC)c1C 218352368 NEKYPZJJGLRCLX-CXAGYDPISA-N 321.465 2.532 30 50 DFEA CC(C)c1[nH]nc(C(O)=Nc2ccnn2C)c1Br 330683171 OULVNJZBMXJTCH-UHFFFAOYSA-N 312.171 2.665 30 50 DFEA C[C@@]1(/N=C(/O)c2ccnc(OCC(F)(F)F)c2)CCCOC1 330639455 WLOJMGFPNWKQDI-CYBMUJFWSA-N 318.295 2.896 30 50 DFEA COc1ncc(-c2c(C)c([C@H]3CC3(C)C)nc(N)c2C#N)cn1 71422266 IBZDZDMWFJLKTB-GFCCVEGCSA-N 309.373 2.823 30 50 DFEA C#CCOc1ccc(NC(=O)N2CCC[C@@H](c3ccn[nH]3)C2)cc1 114907115 LODCJXBHFNHBJW-CQSZACIVSA-N 324.384 2.833 30 50 DFEA C=C(C)COc1ccc(C(=O)N[C@@H](C)Cc2cnccn2)cc1 55211600 HGZPYLKCUYQIFR-AWEZNQCLSA-N 311.385 2.793 30 50 DFEA N#Cc1ccc(N2C(=O)CS[C@@H](c3ccccc3)C2=O)cc1 1402930 LSESRFINQDRKHL-INIZCTEOSA-N 308.362 2.906 30 50 DFEA C=C/C(O)=N/C[C@H](CO)Cc1ccccc1OC(F)(F)F 328597142 DVQANWGAHTVEGY-SNVBAGLBSA-N 303.280 2.879 30 50 DFEA Cc1nnc(N2CC[C@H](n3ncc4ccccc43)C2)c(C#N)c1C 371581760 SGCDQMBWQLLMDL-HNNXBMFYSA-N 318.384 2.766 30 50 DFEA Cc1nccn1C[C@H]1CCCN1Cc1cn2ccccc2c1C#N 178334765 DLPINERDXGVZCT-QGZVFWFLSA-N 319.412 2.981 30 50 DFEA Cn1cc(CNC[C@H]2CCCS2)c(-c2ccc(C#N)cc2)n1 180292200 DGAODRPHLUMJIT-MRXNPFEDSA-N 312.442 2.944 30 50 DFEA CCO[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)[C@@]12CCCO2 273461275 GQGUSYKXQOJSPS-XHSDSOJGSA-N 317.345 2.605 30 50 DFEA CC(C)(COc1ncc(Cl)cc1Cl)NC(=O)CC#N 170599312 ADSGASWPTSHQSX-UHFFFAOYSA-N 302.161 2.576 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)SC1=S 975158 DUVQOCZNVYTPJD-FMIVXFBMSA-N 319.407 2.860 30 50 DFEA N#Cc1ccnc(N[C@H]2CCCN(c3ccccc3C#N)C2)c1 376217570 FCPJITWJEZIKAP-INIZCTEOSA-N 303.369 2.906 30 50 DFEA COc1ccc(C2(C#N)CCC(OC(C)=O)CC2)cc1OC 197790 CFCQFUDDZVGWAZ-UHFFFAOYSA-N 303.358 2.971 30 50 DFEA CSc1nsc(SCC(=O)Nc2ccccc2C#N)n1 4502704 SQGGHLUZZXCGPM-UHFFFAOYSA-N 322.440 2.862 30 50 DFEA Cc1nc(-c2cccc(C#CC(C)(C)O)c2)n(-c2ccccn2)n1 65397166 COYPKHOFCGCMQI-UHFFFAOYSA-N 318.380 2.760 30 50 DFEA CC(=O)c1ccc(OCCC/C(O)=N/C[C@@H](O)C(F)F)cc1 328594678 JIMJNZXANAQVBF-CYBMUJFWSA-N 315.316 2.631 30 50 DFEA CC[C@H](c1ccncc1)N(C)CC(=O)NCc1cccc(C#N)c1 354827875 KUPSGJUOJPIKQP-GOSISDBHSA-N 322.412 2.653 30 50 DFEA N#Cc1cccc(C2(/N=C(/O)c3cc(O)nc(C4CC4)n3)CC2)c1 328600367 XMYGUVWFQGKNOB-UHFFFAOYSA-N 320.352 2.925 30 50 DFEA CC[C@H](/N=C(/O)[C@@H]1CCc2nn[nH]c2C1)c1c(C)noc1C 328796950 VHRHVPKZHDDYNJ-MNOVXSKESA-N 303.366 2.622 30 50 DFEA Cc1c(CN2CCC[C@@H](OCc3cccnc3)C2)cc(C#N)n1C 72140346 GEJONNVIEKZPDM-LJQANCHMSA-N 324.428 2.781 30 50 DFEA N#Cc1ccc(C(=O)NCc2cc(-c3ccccc3F)no2)cn1 244724604 MXCZRLYSUSWYQS-UHFFFAOYSA-N 322.299 2.677 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4[C@@H]5C[C@@H]5[C@H]5[C@@H]4[C@H]3[C@@H]52)cc1 257355449 ASKHFMAANFNHMR-IHYHYOLGSA-N 316.422 2.847 30 50 DFEA COC1(c2ccccc2)CN(C(=O)Nc2cnc(C)c(C#N)c2)C1 1875271567 UPCAUIMIYXIPKT-UHFFFAOYSA-N 322.368 2.651 30 50 DFEA CC1(C)OB(c2cnc(NC3CCCCC3)nc2)OC1(C)C 169904992 BESJXVWUOFEXIH-UHFFFAOYSA-N 303.215 2.520 30 50 DFEA in-vitro N#Cc1cccc([C@@H]2CN(c3nccc4nsnc34)CCO2)c1 1615586141 QMYLYXVGVBOVHA-AWEZNQCLSA-N 323.381 2.536 30 50 DFEA CC(C)(C)OC(=O)Nc1cccnc1B1OC(C)(C)C(C)(C)O1 169969222 XCWXAPFZBSZJDT-UHFFFAOYSA-N 320.198 2.728 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc(-c3ccccc3)nn2)N=N1 2325900056 JLCUGSCBVUGFHE-UHFFFAOYSA-N 319.368 2.839 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1[N+](=O)[O-] 4888874 OXKNILREWJGRSY-AWEZNQCLSA-N 318.329 2.679 30 50 DFEA CC#CC(=O)N(C)[C@@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1 1875376879 LVUUCNDZZDPPLP-LLVKDONJSA-N 302.324 2.785 30 50 DFEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@H]2[C@H]2CCCO2)N=N1 952882537 VBKMWABKOPHWIY-ZBFHGGJFSA-N 315.417 2.902 30 50 DFEA N#Cc1cc(N[C@H]2CCO[C@]3(CCSC3)C2)ccc1[N+](=O)[O-] 167202032 RUZBEPCUXZIUNG-DZGCQCFKSA-N 319.386 2.933 30 50 DFEA C=CCC(=O)N1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1 12319611 MSDAMJUCRXADHZ-GOSISDBHSA-N 313.445 2.718 30 50 DFEA COc1ccccc1[C@H](N)CN=c1[nH]cc(C#N)c2ccsc12 2325859934 QFMRVRCKMKYWBT-CQSZACIVSA-N 324.409 2.710 30 50 DFEA Cc1cccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c1 2959881 VQRDRZOFLXXWIH-CIAFOILYSA-N 322.368 2.927 30 50 DFEA C#C[C@@H](NC(=O)N[C@@H](C)c1ccc(Br)cn1)C(C)C 225595404 KPZBSAJOKIDJGZ-CMPLNLGQSA-N 324.222 2.862 30 50 DFEA Cn1cc2c(n1)CCC[C@@H]2/N=C(/O)CCc1cncc(F)c1 328695095 SVIZTBCPSZVPAK-AWEZNQCLSA-N 302.353 2.921 30 50 DFEA CC(C)=C1Oc2c(ccc3c2[C@H](c2cnn(C)c2)CC(=O)O3)C1=O 217837202 ARNGJOUKRPMKHQ-LBPRGKRZSA-N 324.336 2.730 30 50 DFEA biogenic Cc1c(CN2CCC([C@@H](O)CC(C)C)CC2)cc(C#N)n1C 77440209 AMGSMDDTNVBYFN-SFHVURJKSA-N 303.450 2.824 30 50 DFEA CCn1nncc1/C(O)=N/[C@@H]1CCCO[C@@H]1c1ccc(C)cc1 328902929 HEWIJYVBOUKMGP-GDBMZVCRSA-N 314.389 2.831 30 50 DFEA Cc1cc(C(=O)NC2(C#N)CCCCC2)c2c(C)nn(C)c2n1 298072004 FHCBMSFNRQVKHX-UHFFFAOYSA-N 311.389 2.541 30 50 DFEA Cc1csc(C2=C(N)N(CCC3=CCCCC3)CC2=O)n1 13692233 BIQNEXZOXCVUCA-UHFFFAOYSA-N 303.431 2.854 30 50 DFEA C=CCNc1ncnc2sc(C(=O)NCC(C)C)c(C)c12 14982583 JKJQZDHRXDCFSY-UHFFFAOYSA-N 304.419 2.983 30 50 DFEA Cc1cc(C)n(CC2(CN=c3cc(C)c(C#N)c(C)[nH]3)CC2)n1 2356139589 UAGWKDSCOBOCBD-UHFFFAOYSA-N 309.417 2.698 30 50 DFEA CC(=O)C(=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)=O 4775512 CNUFGWVYRICGCV-UHFFFAOYSA-N 317.223 2.560 30 50 DFEA C=CCc1ccc(OCCCCNCCN(C)C)c(OC)c1 20418856 OTCMEDOMZFZITM-UHFFFAOYSA-N 306.450 2.734 30 50 DFEA C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc3c(c2)OCCO3)C1 116804117 RDGMMDBDRUUXRD-SJKOYZFVSA-N 300.358 2.660 30 50 DFEA N#Cc1ccc(OC[C@H](O)CN2CC[C@@H](c3ccccc3)C2)cc1 229720670 GFSBHAKNBLJFIT-RTBURBONSA-N 322.408 2.787 30 50 DFEA N#Cc1cccc(C[C@@H]2CC[C@H](CN3C[C@H]4CC=CC[C@H]4C3)O2)n1 952854494 JYNOMEPZGLMNKS-ACZWYYKOSA-N 323.440 2.941 30 50 DFEA C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cccs2)cc1 30384 CJYYERAQGPGTAM-UHFFFAOYSA-N 324.383 2.666 30 50 DFEA C=CCN(CC[C@H]1CCS(=O)(=O)C1)Cc1ccccc1OC 1529102156 YRNXQRBEQLRNLR-HNNXBMFYSA-N 323.458 2.508 30 50 DFEA Cc1c(/N=C/c2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C 357836 GBERRIHAQVAYBH-XDHOZWIPSA-N 307.353 2.941 30 50 DFEA Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1 121780 KMHRFXOYFNUYGF-UHFFFAOYSA-N 314.366 2.956 30 50 DFEA Cc1c(C(=O)Nc2ccccc2C#N)nnn1-c1ccc(F)cc1 6730190 KPGWWTPOZDEGRY-UHFFFAOYSA-N 321.315 2.839 30 50 DFEA C[C@@H]1C/C(=C/c2csnn2)C(=O)/C(=C/c2csnn2)C1 249305176 IPVBRAXYGPTCGD-MEZVHZOISA-N 304.400 2.856 30 50 DFEA CC(C)Cc1cc(C(F)(F)F)c(C#N)c(SCC(N)=O)n1 67620629 AMTHGDSLLZZPPL-UHFFFAOYSA-N 317.336 2.748 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@@H]1CCCS1 328632777 SEBGTCUNYWWHLL-OUCADQQQSA-N 309.435 2.833 30 50 DFEA N#Cc1ccc(F)c(CNC(=O)N2CCC[C@@H]2[C@@H]2CCCO2)c1 241815996 SETNTXXSFOMXHX-CVEARBPZSA-N 317.364 2.550 30 50 DFEA CCc1ccc(NC(=O)C[C@H]2CC(C(C)=O)=C(C)NC2=O)cc1 1857526083 JHLDJRVSQUCJNM-CQSZACIVSA-N 314.385 2.577 30 50 DFEA N#CCN(C(=O)c1cnn(Cc2ccccc2)c1)C1CCCC1 125298487 WHJPLJRCEOHLCQ-UHFFFAOYSA-N 308.385 2.840 30 50 DFEA CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 188279 AFKYYXDWXUOEPE-CYBMUJFWSA-N 324.384 2.790 30 50 DFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccco1 217360 ZCOGOSBVKKDLDN-INIZCTEOSA-N 301.342 2.811 30 50 DFEA N#Cc1c(N)nc2c(c1-c1cccn1-c1ncccn1)CCCC2 67713831 WUPFJLUHRJNBEM-UHFFFAOYSA-N 316.368 2.662 30 50 DFEA C#CC/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1C 328605635 OHQJLTVIIJPNRP-YOEHRIQHSA-N 309.369 2.848 30 50 DFEA N#Cc1c(N)nc2c(c1-c1ccc([C@H]3CCCCO3)o1)CNCC2 72131732 VQSOMJLPMUNPHY-CQSZACIVSA-N 324.384 2.683 30 50 DFEA CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cccc(C#N)c2)C1 284658490 VXCWEXLKDLCNBE-CVEARBPZSA-N 323.400 2.516 30 50 DFEA C=CCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(C)c32)cc1OC 46016657 UPOUEFULGISEPM-LBPRGKRZSA-N 313.357 2.766 30 50 DFEA N#CCCN(CCC#N)Cc1ccc(C#N)cc1Br 181196218 NEJQDRBCDODOMZ-UHFFFAOYSA-N 317.190 2.950 30 50 DFEA COC(=O)c1cccc2c(B3OC(C)(C)C(C)(C)O3)cccc12 390824433 MMCCBODBDDLOIV-UHFFFAOYSA-N 312.174 2.926 30 50 DFEA CC1(C)OB(c2cnc(Cl)c(Br)c2)OC1(C)C 206157028 KDYZOTKUMURSEE-UHFFFAOYSA-N 318.407 2.797 30 50 DFEA CN1CC[C@H](N(C)Cc2ccc(-c3ccccc3C#N)cc2)C1=O 265621902 BNHAWMZQVWXOTD-IBGZPJMESA-N 319.408 2.888 30 50 DFEA C#CCCC1(CCNC(=O)C[C@H]2OCCc3ccsc32)N=N1 2325887132 VVARNIXCMBATIQ-CYBMUJFWSA-N 317.414 2.834 30 50 DFEA O=C1C(=CNC(=S)NCc2ccccc2)C(=O)c2ccccc21 6574875 GZPILPPULPUQNU-UHFFFAOYSA-N 322.389 2.614 30 50 DFEA COc1ccc(C(=O)/C(C=O)=N/Nc2ccc(F)cc2)cc1 13142530 ZWVCYHPXCDRGJR-XDJHFCHBSA-N 300.289 2.684 30 50 DFEA N#Cc1c(N)nc2c(c1-c1ccco1)CC1(CCNCC1)CC2 71762872 AFNKNXHGKZGCIE-UHFFFAOYSA-N 308.385 2.654 30 50 DFEA C/C(=N\c1ccc2ccccc2c1)c1c(O)[nH]c(=O)sc1=O 225368222 UZZCNLDAOHEEGI-RQZCQDPDSA-N 312.350 2.796 30 50 DFEA Cc1ccc2c(c1)[C@@](O)(CC(=O)/C=C\c1ccccc1)C(=O)N2 16156521 XSNAUVBEJVFEBA-QWUACUGRSA-N 307.349 2.807 30 50 DFEA C=CCN(Cc1ccco1)C(=O)Cc1cnc2c(C)cccn12 65408607 UWLPLDHBORVPEZ-UHFFFAOYSA-N 309.369 2.993 30 50 DFEA N#Cc1ccc(O[C@@H]2CCN(c3ccc(F)cc3C#N)C2)nc1 366184873 KEHMVTNCWTWPFI-OAHLLOKOSA-N 308.316 2.622 30 50 DFEA C=C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccc(OC)cc1 71786815 UEJRWVJKYXMCCI-FPCVCCKLSA-N 306.358 2.643 30 50 DFEA C#CCCC1(CCNC(=O)CC[C@@H]2C[C@H](C)N(C)[C@H]2C)N=N1 1875381435 UZCAQCZPCWJMOT-SOUVJXGZSA-N 304.438 2.577 30 50 DFEA COC[C@H]1CCCCN(CCC(=O)Nc2ccccc2C#N)C1 170597098 OICFUVPCDFCMHX-HNNXBMFYSA-N 315.417 2.635 30 50 DFEA CCc1ccc(C(=O)OC2(C#N)CN(C(=O)OC(C)(C)C)C2)o1 170609380 ZJZZZJWWWROFKP-UHFFFAOYSA-N 320.345 2.512 30 50 DFEA N#Cc1cc(C(=O)N2C[C@H]3CCCN3Cc3ccccc32)ccn1 193483171 OGRMZSAGGVVUBQ-QGZVFWFLSA-N 318.380 2.578 30 50 DFEA CN(C)c1ccc(/C=N/S(=O)(=O)CCc2ccccc2)cc1 18069394 JDHMEAVDFGEQBV-NBVRZTHBSA-N 316.426 2.744 30 50 DFEA COc1cccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)c1 9484223 HRDXMXOFERGXGO-BMLIUANNSA-N 324.384 2.863 30 50 DFEA C[C@@H]1CC(=NC(=O)N2CCC[C@H]2c2cc(F)ccc2F)NO1 2325818475 FEFUKCUCBWAVND-RNCFNFMXSA-N 309.316 2.934 30 50 DFEA C=CCN[C@H]1CCc2c(sc3ncn(CCCC)c(=O)c23)C1 23213969 YUMDJMONDFBYBL-LBPRGKRZSA-N 317.458 2.891 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N(C)[C@H](C)c1ccncc1 281898692 XBKWHOKMDJDVPN-KBMXLJTQSA-N 303.406 2.765 30 50 DFEA Cc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@@H]2O[C@H]23)cc1 257358162 RZFQDTSLWXFNGK-DGVSKKNDSA-N 308.399 2.514 30 50 DFEA CN1C[C@H](c2cccc(O)c2)OC1=C1C(=O)c2ccccc2C1=O 252498946 RRPBQWGQSXADTA-OAHLLOKOSA-N 321.332 2.686 30 50 DFEA N#Cc1cccnc1N1C[C@H](O)C[C@H]1c1cc(F)ccc1F 253395663 ZMKAULXPORFVDU-DOMZBBRYSA-N 301.296 2.544 30 50 DFEA C/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](CC(C)=O)C2=CO1 2332925065 OLEWSYVYSSJEFM-UXGDDLMTSA-N 308.761 2.782 30 50 DFEA CC1(C)OB(c2ccc(C(=O)O)cc2C(F)(F)F)OC1(C)C 170008085 GAGQLUHYWFNBAD-UHFFFAOYSA-N 316.084 2.703 30 50 DFEA Cc1cccc(C/N=C(/O)CN2CCC[C@@]23CCN=C3O)c1 328596852 AWDCGOJCLHEUAM-KRWDZBQOSA-N 301.390 2.646 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/N=C(/O)CCc2ccoc2)cn1 328634893 ULJFUDWRGZXLQF-GOEBONIOSA-N 303.362 2.915 30 50 DFEA Cn1cc(CNC[C@H]2CCSC2)c(-c2ccc(C#N)cc2)n1 365969770 POAAAHUAXAJPMQ-CQSZACIVSA-N 312.442 2.801 30 50 DFEA CC(C)c1nc(CN(C)c2nc3c(cc2C#N)CCCC3)no1 77287889 JZEIUGVJYQFIJU-UHFFFAOYSA-N 311.389 2.975 30 50 DFEA N#Cc1c(N2CCCCC2)cc(-c2ccc3c(c2)OCO3)oc1=O 585145659 QXQSEIVTDHNJMC-UHFFFAOYSA-N 324.336 2.897 30 50 DFEA C[C@]1(O)CCN(c2cccc(C#N)n2)C[C@H]1Cc1ccccc1 1565513774 IPAOVBPIZIHXFM-APWZRJJASA-N 307.397 2.773 30 50 DFEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccc2nc(C)oc2c1 281185697 BYOHWJIIAYTEHL-CZUORRHYSA-N 300.358 2.847 30 50 DFEA C=C(C)C[C@H](C)C(=O)Nc1cc(-c2ccoc2C)nn1CCO 584908662 STTNQQMZPVTGKB-LBPRGKRZSA-N 317.389 2.985 30 50 DFEA C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 5764534 XSEGWEUVSZRCBC-ZVBLRVHNSA-N 304.430 2.850 30 50 DFEA endogenous,world COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O 6403671 JWLFZGSWRRLBAH-MHWRWJLKSA-N 301.371 2.721 30 50 DFEA OC1=NC[C@](/C(O)=N/C[C@@H]2CCCOC2)(c2ccccc2)C1 328598153 KMFXDQALBGNNFA-GUYCJALGSA-N 302.374 2.668 30 50 DFEA C=C(Br)CN(C)Cc1ccc([S@](C)=O)cc1 178417280 SEKLSGABUUBIGL-INIZCTEOSA-N 302.237 2.764 30 50 DFEA CCCCCCCCNC(=O)N1C[C@@H]2CCCN2C(=O)[C@H]1C 1772710148 RROJTDLPHNTZEO-CABCVRRESA-N 309.454 2.752 30 50 DFEA CCN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21 16115427 DLOZXSUWIHBYRE-GHYICZDASA-N 321.376 2.913 30 50 DFEA N/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 5034894 RFEPLRHIJZIJIJ-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA CC1(C)OB(c2ccc(Cl)c(C(=O)NC3CC3)c2)OC1(C)C 219568217 JYYZOEZRCJOJAM-UHFFFAOYSA-N 321.613 2.531 30 50 DFEA N#Cc1c(N2CC[C@@H](O)c3ccccc3C2)nc2ccccn12 374928549 OAWCGTWGGLWMEW-MRXNPFEDSA-N 304.353 2.650 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccccc1C#N 284655966 NNNZOSUZYLFAJV-KZNAEPCWSA-N 300.402 2.574 30 50 DFEA N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(O)CC1 227154944 QOGPTOHXAQBPBD-UHFFFAOYSA-N 303.749 2.828 30 50 DFEA N#Cc1cccnc1N1CCC(c2nnc3n2CCCCC3)CC1 670464628 FQBBXUQKOLRWSC-UHFFFAOYSA-N 322.416 2.655 30 50 DFEA O=S(=O)(/N=C(\S)NC1CCCCC1)c1cccs1 561661 UQXBIJNLHMBWLH-UHFFFAOYSA-N 304.462 2.645 30 50 DFEA CCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 4813429 VKOAJLPSKQAVPI-CQSZACIVSA-N 318.329 2.679 30 50 DFEA C=CC[C@@H](C(=O)Nc1ncc(-c2ccccn2)s1)N(C)C 2325773554 WNQNPOJUXCANQT-LBPRGKRZSA-N 302.403 2.650 30 50 DFEA COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)CC(C)(C)CC1=O 100419356 WXLHPYZEKCDYAB-UHFFFAOYSA-N 318.329 2.857 30 50 DFEA COc1ccccc1[C@H]1CCCN1C(=O)c1ccc(C#N)nc1 115361014 UZMZHFCSRBXIES-MRXNPFEDSA-N 307.353 2.939 30 50 DFEA CC(C)[C@@H](Sc1cc(C#N)ccn1)C(=O)NCc1ccco1 125705140 FICLZWAAUPYEAZ-OAHLLOKOSA-N 315.398 2.979 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N(C)[C@H](C)c1ccncc1 281898683 XBKWHOKMDJDVPN-BMFZPTHFSA-N 303.406 2.765 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)Cc1ccoc1 328608390 AGUIIZWXRAOUEL-BBRMVZONSA-N 303.362 2.659 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)[C@H]1C[C@@H]1C1CC1 328995487 GJVGJQBLGRBDRV-HOSILWTGSA-N 303.406 2.870 30 50 DFEA C#CCCC1(CCC(=O)N2CCc3c(cccc3OC)C2)N=N1 952880291 JTXGAQUDYDWRAP-UHFFFAOYSA-N 311.385 2.936 30 50 DFEA C#CCCC1(CCNC(=O)c2c(C)nc(C3CC3)nc2C)N=N1 2325891566 ONPOEKXGMUFGFK-UHFFFAOYSA-N 311.389 2.666 30 50 DFEA O/C(C[C@H]1C=CCC1)=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1 328629973 IWBXQTVEMGOTEX-BPUTZDHNSA-N 318.396 2.702 30 50 DFEA CC(C)(C#N)C(=O)N1CCC(OCCc2ccccc2)CC1 330664132 QOONLULSBOOZQH-UHFFFAOYSA-N 300.402 2.786 30 50 DFEA 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 248113331 ZAKGZFLBUUMGST-GWJXYOPSSA-N 304.411 2.991 30 50 DFEA N#Cc1nc(O)n(-c2ccccc2)c(=N)c1N=Cc1cccs1 253530007 LADDLKXMNRLJKN-UHFFFAOYSA-N 321.365 2.741 30 50 DFEA C=CC[C@H](C(=O)N(C)C[C@@H](O)c1cccnc1)c1ccccc1 952995240 FWMUTJPNVRVQGJ-ZWKOTPCHSA-N 310.397 2.933 30 50 DFEA C#CCCC1(CCNC(=O)c2cccn2Cc2cccnc2)N=N1 1875380867 CKRXAZGTCGLTPG-UHFFFAOYSA-N 321.384 2.627 30 50 DFEA C[C@@H](OC[C@H]1CCCO1)C(=O)N(CCC#N)c1ccc(F)cc1 584906822 JWEFBKGFWONOMM-CZUORRHYSA-N 320.364 2.656 30 50 DFEA N#CC1(NC(=O)c2cc(Cl)c(F)c([N+](=O)[O-])c2)CCCC1 585134073 CPPKYXXURFNKKK-UHFFFAOYSA-N 311.700 2.953 30 50 DFEA C=CCn1c(=O)c(CN[C@@H](C)COC)cc2cc(C)ccc21 14994740 JWZVFWPFPCFWEZ-AWEZNQCLSA-N 300.402 2.620 30 50 DFEA Cn1ccnc1[C@@H]1CCCN1CCCC1(C#N)CCOCC1 375620447 JYZGNXFUVSHWME-HNNXBMFYSA-N 302.422 2.658 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@H]3C[C@@H](N(C)C)CC[C@H]3C2)N=N1 2325886445 YIYWRJKPDVAJQF-XHSDSOJGSA-N 316.449 2.531 30 50 DFEA C=CCn1cc(CN[C@@H](C)c2nc(-c3ccccn3)no2)c(C)n1 55392880 POWAVRWYAVNFBD-ZDUSSCGKSA-N 324.388 2.673 30 50 DFEA O/C(C[C@@H]1C=CCC1)=N/C[C@@H]1C[C@H](F)CN1Cc1cncnc1 328629975 IWBXQTVEMGOTEX-KBMXLJTQSA-N 318.396 2.702 30 50 DFEA Cn1cc(N=C(O)N2CC(C)(C)[C@H]2[C@@H]2CCCO2)c(C2CC2)n1 329622809 NNFVHEOPZAKLMD-DZGCQCFKSA-N 318.421 2.732 30 50 DFEA C[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)o1 365183493 IFKSQHDJDMOHEJ-VPOLOUISSA-N 321.340 2.612 30 50 DFEA CCOC(=O)/C(Cl)=N\Nc1ccc(Cl)cc1[N+](=O)[O-] 95696870 ALNGIPRGCSMJCK-NTEUORMPSA-N 306.105 2.776 30 50 DFEA Cc1nc(C/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)sc1C 328645343 ZOUOUDKNKDFWSD-NSHDSACASA-N 320.418 2.502 30 50 DFEA N#Cc1ccc(N2CCO[C@@H](CCF)C2)cc1Br 700577726 FFMRYAOKAWMSDL-LBPRGKRZSA-N 313.170 2.886 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 225495638 HCBFMRXVEBIQBA-SJCJKPOMSA-N 316.401 2.553 30 50 DFEA C[C@@H]1C[C@@H](CC/N=C(/O)N2CCC(CC(=N)O)CC2)CCO1 329680307 XUTTZSQUNKDNAV-OLZOCXBDSA-N 311.426 2.743 30 50 DFEA COc1ccc2ncccc2c1NC(=O)Cc1ccc(C#N)nc1 1875344489 FPLQJYZQFITUAK-UHFFFAOYSA-N 318.336 2.691 30 50 DFEA O=C(C[n+]1cccc2cccc(O)c21)c1ccc([N+](=O)[O-])cc1 3123349 HHKFIMNJJXSNIU-UHFFFAOYSA-O 309.301 2.624 30 50 DFEA C#CCCC1(CCNC(=O)c2cccc(-c3nnc(C)o3)c2)N=N1 2325891047 NGNCGAZXPWXPOU-UHFFFAOYSA-N 323.356 2.740 30 50 DFEA COc1ccc(OC)c(CN(c2nc(C)cc(C#N)n2)C2CC2)c1 341740755 ATURLVUDUXCWPI-UHFFFAOYSA-N 324.384 2.843 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c1 339436607 KJTYFOUXRPQFFM-IRXDYDNUSA-N 310.328 2.645 30 50 DFEA CC(=O)Nc1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1 199261646 CBVRCXVIFJCOJK-UHFFFAOYSA-N 318.207 2.554 30 50 DFEA O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 232117 UNZIMTSFEOSRMH-XMHGGMMESA-N 309.369 2.541 30 50 DFEA C=CCN1C(=O)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O 15011154 VPBTWEBYTSQLDA-XFXZXTDPSA-N 303.339 2.696 30 50 DFEA Sc1nnc(-c2cccnc2)n1/N=C/c1c[nH]c2ccccc12 1302105 JJPKAFAWMMMZOH-VXLYETTFSA-N 320.381 2.992 30 50 DFEA N#Cc1cc(F)c(N2CCC(Cn3cccn3)CC2)c(F)c1 134207315 UPQUQIBJESRTMR-UHFFFAOYSA-N 302.328 2.950 30 50 DFEA C#C[C@@H](NC(=O)Nc1ccc2c(c1)CCC(=O)N2C)C(C)(C)C 857761693 CZPGKNNVSJPXLD-OAHLLOKOSA-N 313.401 2.765 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1F 310533 FSJCLAMCERYWOR-HNNXBMFYSA-N 312.300 2.710 30 50 DFEA CC[C@@H]1CCC[C@@H](/N=C(/O)N[C@H]2CCO[C@@H]2c2nccn2C)C1 328618932 FGADOXOUVPYQQN-KBXIAJHMSA-N 320.437 2.723 30 50 DFEA Cn1cc(/C(O)=N/CC2(C3CC3)CCC2)c([C@H]2CCOC2)n1 328627951 NFLVLRIKQCATDS-LBPRGKRZSA-N 303.406 2.809 30 50 DFEA C=C(C)CNC(=O)Nc1cccc(-c2nc(COC)no2)c1C 170601513 XGCPHXVUMRAAIY-UHFFFAOYSA-N 316.361 2.889 30 50 DFEA Cn1nnc2c(-n3ccnc3-c3ccc(C#N)cc3)cccc21 1775983565 NMRFNQMUARBDPE-UHFFFAOYSA-N 300.325 2.693 30 50 DFEA C=CCOc1cccc(C(=O)N2CCC(C(=O)OCC)CC2)c1 4841341 JFEVSACXPJUMCC-UHFFFAOYSA-N 317.385 2.667 30 50 DFEA CCc1cc(=O)oc2cc(C)c(C(=O)/C=C/N(C)C)c(O)c12 2084329462 JOOVPFPMXGBMOR-VOTSOKGWSA-N 301.342 2.627 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2nc(C)ccc2O)cn1 328635813 NPTMBXMLSQMTMZ-GXTWGEPZSA-N 316.361 2.678 30 50 DFEA N#Cc1ccc(C[C@H](C#N)C(=O)N2CCCC[C@H]2C(F)F)cc1 330403965 MKJMWLYPWYYJGI-CABCVRRESA-N 317.339 2.887 30 50 DFEA N#Cc1ccc(N2CC[C@H](Sc3nccs3)C2=O)cc1 133233481 CLGAECYPSGNBED-LBPRGKRZSA-N 301.396 2.912 30 50 DFEA C=CCN1C[C@@H](C(=O)Nc2ccccc2SCC)CC1=O 952861418 FJKWJNINXPXLJL-LBPRGKRZSA-N 304.415 2.772 30 50 DFEA CC(C)(C)n1cc(N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1 186261348 OEPRPOOISATTIX-INIZCTEOSA-N 323.400 2.727 30 50 DFEA C#C[C@H](NC(=O)c1ccc(SC(C)C)cc1)[C@@H]1CCOC1 170600956 AFRLOZVBDPVXNR-ZBFHGGJFSA-N 303.427 2.955 30 50 DFEA CN(c1ccccc1)[C@H]1CCN(C(=O)Cc2ccc(C#N)cc2)C1 598379079 PGLIWQYANKPNIJ-IBGZPJMESA-N 319.408 2.838 30 50 DFEA CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1 457464 CFPDHOQNLVULIM-UHFFFAOYSA-N 300.270 2.583 30 50 DFEA Oc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12 3897901 MMJFQDHFSSBKKE-RQZCQDPDSA-N 304.313 2.658 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)[C@@H](C)OCC2CC2)cn1 328619959 GOJLJNAKBMASMT-UHOFOFEASA-N 321.421 2.895 30 50 DFEA C#CCCC1(CCC(=O)NCc2cccc(-n3cccn3)c2)N=N1 2325892682 WSYISMRSHKJSPD-UHFFFAOYSA-N 321.384 2.844 30 50 DFEA C=CCc1cc(CN2CCC(=O)NC[C@@H]2C)ccc1OCC 55227448 AZZSPTMMEMZYNX-AWEZNQCLSA-N 302.418 2.524 30 50 DFEA 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 248113335 ZAKGZFLBUUMGST-KTXZBFKASA-N 304.411 2.991 30 50 DFEA N#CCCCc1cn(-c2ccc(CNC(=O)C3CCC3)cc2)nn1 1875323745 ROXVWGMNUZLETN-UHFFFAOYSA-N 323.400 2.530 30 50 DFEA C#CCCCC(=O)Nc1ccc(C)c(N2CC[C@@H](N(C)C)C2)c1 408514635 GSLYUIIRXQTRQN-QGZVFWFLSA-N 313.445 2.877 30 50 DFEA CC1(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2F)[C@@H]1C#N 277975030 QFMNPFAOZWDYCQ-CYBMUJFWSA-N 305.309 2.888 30 50 DFEA Cc1ncc(Br)c(C(=O)Nc2cccc(C#N)c2)n1 170601852 ZXAYACDJHWSSBB-UHFFFAOYSA-N 317.146 2.672 30 50 DFEA C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2Cl)C1=O 12342651 CBRPCIPFEVJDFX-YRNVUSSQSA-N 322.729 2.918 30 50 DFEA CC1(C)OB(c2ccccc2NC(=O)C2CCC2)OC1(C)C 405013274 SBMAVWJSKXJEKP-UHFFFAOYSA-N 301.195 2.724 30 50 DFEA C=C(C)CN(CC)C(=O)C1CCN(Cc2cccnc2)CC1 236126 JWYZTUWWZSNAAD-UHFFFAOYSA-N 301.434 2.718 30 50 DFEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1 2836726 KIGJOHROSTYMMW-UHFFFAOYSA-N 310.353 2.863 30 50 DFEA C[C@H]1CN(C(=O)CNc2cccc(C#N)c2)Cc2ccccc2O1 346666947 IBAKNNAUPKWGCZ-AWEZNQCLSA-N 321.380 2.780 30 50 DFEA Cc1nn(C)c(-n2cccn2)c1/C(O)=N/C1CCC(F)(F)CC1 330196627 QPBMXQOHFCCJFD-UHFFFAOYSA-N 323.347 2.797 30 50 DFEA Cc1n[nH]c(C)c1[C@@H]1CCCN1Cc1cnc2ccc(C#N)cn12 367720178 KXEHUZJZNSBZMA-INIZCTEOSA-N 320.400 2.883 30 50 DFEA Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(C4CC4)C3)C2)n1 77564585 QBCSMOVGWIUHRV-LJQANCHMSA-N 324.428 2.633 30 50 DFEA N#Cc1ccc(NCc2ccccc2CN2CCC[C@@H]2CO)cn1 225513787 NNEBCCAUXFNVKY-LJQANCHMSA-N 322.412 2.522 30 50 DFEA Cc1cn2c(n1)CC[C@H](CN(C)c1nc(Cl)c(C#N)s1)C2 1875289331 IYKGNPVWSCVYFK-SNVBAGLBSA-N 321.837 2.872 30 50 DFEA Cn1cc(O[C@@H]2CCC[C@@H]2NCc2ccc(C#N)c(F)c2)cn1 888099171 UBUYUJQHBVOSKR-DLBZAZTESA-N 314.364 2.521 30 50 DFEA CN(C)[C@@H](CNc1ccnc(N)c1C#N)c1c(F)cccc1F 1615550129 LEJRSIWOCRZQLK-AWEZNQCLSA-N 317.343 2.528 30 50 DFEA CN(CCCc1n[nH]c(N)c1C#N)Cc1ccc(Cl)cc1F 252478265 AHDMEYZBQUCGQS-UHFFFAOYSA-N 321.787 2.721 30 50 DFEA C=C1CCN(C(=O)OC(C)(C)C)C[C@H]1OC(=O)c1cncs1 1123022569 HRKVJXGUFHHLDQ-LLVKDONJSA-N 324.402 2.866 30 50 DFEA C#CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1 6743165 HBQFYMUQFVKWMM-UHFFFAOYSA-N 308.337 2.909 30 50 DFEA OC(=Nc1cccc2ccsc12)N1C[C@H]2COC[C@@H](C1)O2 328670217 GHIUTKACWUOMRN-TXEJJXNPSA-N 304.371 2.546 30 50 DFEA CC(C)(C)c1nnc(N2CCN(c3ccccc3C#N)CC2)o1 95374482 SWQCHEYNMWZMQX-UHFFFAOYSA-N 311.389 2.565 30 50 DFEA CCN1CC2(CCC1=O)CCN(Cc1cccc(C#N)c1)CC2 91656249 XYFJXWQDGVGVGC-UHFFFAOYSA-N 311.429 2.783 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCCO3)C1 91713095 GKMCJBDUEFHJJS-SFHVURJKSA-N 317.385 2.701 30 50 DFEA CCN(CC)/C(N)=N/Cc1ccnc(N2CCCCCC2)c1 170653851 SJAJXMDXAFJVLD-UHFFFAOYSA-N 303.454 2.619 30 50 DFEA C#C[C@H]1COCCN1C(=O)c1cccc(SC(F)(F)F)c1 585110727 JTZYBAPGRHYSIU-NSHDSACASA-N 315.316 2.773 30 50 DFEA COc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 274449 DJKUWBIBAMIHON-SFQUDFHCSA-N 318.398 2.658 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCc3cc(F)ccc3O2)N=N1 2325891582 PEBSROPMRXLBLJ-HNNXBMFYSA-N 315.348 2.601 30 50 DFEA CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)CC#N)cc2C1 328597065 DAZQFJAEJJJZIA-UHFFFAOYSA-N 301.346 2.789 30 50 DFEA C#CCOc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1 6743815 DQASMSPKULFGCR-UHFFFAOYSA-N 311.337 2.968 30 50 DFEA O=C1C[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 4913008 SDYZAZOPBNVABC-VIFPVBQESA-N 320.732 2.859 30 50 DFEA CC(=O)NC[C@H]1CCN(Cc2ccc(-c3ccccc3C#N)o2)C1 67654523 SHONHFOVFOZLDV-OAHLLOKOSA-N 323.396 2.776 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3cccc(F)c3C#N)C2)n1 328610367 HMHDXNZWZMWIEO-GFCCVEGCSA-N 313.336 2.953 30 50 DFEA N#Cc1cccc(CN2CCC[C@@H](c3nncn3C3CC3)C2)c1 152466987 XSLKXXROAPGVFG-MRXNPFEDSA-N 307.401 2.864 30 50 DFEA N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3)c1 170621189 HXOMGKHOMHTSIZ-UHFFFAOYSA-N 313.382 2.717 30 50 DFEA COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 4566549 ZWNHWIIWCRFOOW-OQLLNIDSSA-N 316.273 2.958 30 50 DFEA N#Cc1cc(Br)ccc1I 2567828 JIGKPMMZNMQXDL-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA in-vitro Clc1cccc(OCC#CCN2CCOCC2)c1Cl 16623009 YPOHEEGJSBZMRE-UHFFFAOYSA-N 300.185 2.708 30 50 DFEA N#Cc1cccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1 38945314 DUIRPAHUJDXJRR-UHFFFAOYSA-N 319.364 2.632 30 50 DFEA N#Cc1cc2c(nc1NC[C@@H]1CC(=O)Nc3ccccc31)CCC2 364829615 CPQCQYVQODRGPN-AWEZNQCLSA-N 318.380 2.980 30 50 DFEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccc(C#N)cc2Cl)C1 591653404 NNNKKQYJPXSXRR-HIFRSBDPSA-N 316.792 2.897 30 50 DFEA N#CC1(NC(=O)[C@H]2Cc3ccccc3O[C@@H]2C(F)(F)F)CCC1 1614993940 COZFKMKUVZJORB-AAEUAGOBSA-N 324.302 2.731 30 50 DFEA C[C@H](C(=O)O/N=C(\N)c1ccccc1)c1ccc([N+](=O)[O-])cc1 4985931 BVRVMCJBIKSAEX-NSHDSACASA-N 313.313 2.562 30 50 DFEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCCCC1=O 170005069 RJWFSQYZCXOSEX-UHFFFAOYSA-N 315.222 2.811 30 50 DFEA CCN1CCC[C@H]1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 249699155 WSJUVOHQGAGVQE-ZWKOTPCHSA-N 311.429 2.576 30 50 DFEA Cn1c(=O)oc2cc(/C=C3/COc4ccccc4C3=O)ccc21 253431292 GQSYCCJTWPJIDN-WQLSENKSSA-N 307.305 2.790 30 50 DFEA Cc1cscc1N=C(O)N(C)C[C@H]1CCc2nccn2C1 328629547 OYOCNAYLHDVQMU-GFCCVEGCSA-N 304.419 2.993 30 50 DFEA Cn1cc(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc1C#N 72462773 GTZBSLKMRLKKRX-FQEVSTJZSA-N 323.440 2.712 30 50 DFEA N#Cc1cccc(OCCN2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)c1 337277002 FIKUODKQYIBBNH-QRVBRYPASA-N 314.429 2.953 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC[C@@H](C3CCC3)C2)N=N1 952880042 CZEMKKZIDPRAJH-HNNXBMFYSA-N 303.406 2.617 30 50 DFEA CC(=O)ON1C(C)(C)CC(OC(=O)c2ccco2)CC1(C)C 141323 JWYAQHPRSQQDLJ-UHFFFAOYSA-N 309.362 2.936 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CCc3nc(C)sc3C2)N=N1 2325900277 SBCGHKOHZXXDNE-LBPRGKRZSA-N 316.430 2.638 30 50 DFEA Cc1ccsc1CC/N=C(/O)c1c[nH]nc1[C@@H]1CCOC1 328631699 RIQFNZGPNRLNJY-LLVKDONJSA-N 305.403 2.831 30 50 DFEA Cc1ncn(-c2ccc(NC(=O)c3c[nH]c(C#N)c3)cc2)c1C 360944329 MECDPGSEBBTOFZ-UHFFFAOYSA-N 305.341 2.941 30 50 DFEA CN(C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1ccc(F)cc1 95379623 QKFANRWEZDMSRW-KRWDZBQOSA-N 311.360 2.616 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@H](C(F)(F)F)OC[C@H]2C)N=N1 952880019 CVTTVXIIHCNUKI-MNOVXSKESA-N 317.311 2.520 30 50 DFEA N#Cc1cccc([C@H]2CN(c3nccc4nsnc34)CCO2)c1 1615586143 QMYLYXVGVBOVHA-CQSZACIVSA-N 323.381 2.536 30 50 DFEA Cc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 5012136 IUAFYSCUMCEUMQ-UHFFFAOYSA-N 304.353 2.588 30 50 DFEA CC[C@H](C)[C@H](/N=C(/O)N1CCC(C(=O)OC)CC1)C(F)(F)F 331317398 GFFGNIIVLMFARF-ONGXEEELSA-N 324.343 2.762 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccc(F)cc1C#N 345825904 BRXKYKNWNLYAOH-RCCFBDPRSA-N 318.392 2.713 30 50 DFEA OC1=NC[C@](/C(O)=N/C[C@H]2CCCOC2)(c2ccccc2)C1 328598152 KMFXDQALBGNNFA-DYVFJYSZSA-N 302.374 2.668 30 50 DFEA C=C(C)C(=O)OC[C@@H](C)CC(O)(C(F)(F)F)C(F)(F)F 71773470 WNAVFWSIXYHORQ-ZETCQYMHSA-N 308.218 2.988 30 50 DFEA CC#CC(=O)N[C@H]1CCCN(Cc2ccc(CC(C)C)cc2)C1 11878877 MLGZRMUXUDAYRS-IBGZPJMESA-N 312.457 2.989 30 50 DFEA CCN(CC)Cc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 169956073 VOQJUAJZLAUEBG-UHFFFAOYSA-N 307.218 2.967 30 50 DFEA CC(C)N1CCC(C(=O)NC2(c3cccc(C#N)c3)CC2)CC1 357309429 VIACQSDJRNERPO-UHFFFAOYSA-N 311.429 2.784 30 50 DFEA CN(C)c1ccc([C@@H]2CCCN2c2ccc(C#N)cc2F)nn1 591614708 VFZISZHJDIADTD-INIZCTEOSA-N 311.364 2.895 30 50 DFEA Cc1cnnn1-c1ccc(C(=O)Nc2ccccc2C#N)cc1 9764013 YMCCAYMFKNZRNP-UHFFFAOYSA-N 303.325 2.700 30 50 DFEA C[C@H]1CN(c2nccnc2C#N)CCN1C/C=C/c1ccccc1 155595517 VBTLFMPLKSDVBL-WHWKNOJMSA-N 319.412 2.572 30 50 DFEA C=C(C)[C@@H](NC(=O)N[C@@H]1C=C[C@H](CO)C1)c1ccc(F)c(F)c1 184715183 JFFLYARTNBSGNE-NORZTCDRSA-N 322.355 2.818 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@H](OC)Cc3ccccc32)N=N1 952882610 WCQGVIYIHWPOLA-HNNXBMFYSA-N 311.385 2.946 30 50 DFEA Cc1nc(NC(=O)c2ccc(C#N)cc2F)nn1-c1ccccc1 1460271559 MCSYDYPOQVOTKS-UHFFFAOYSA-N 321.315 2.839 30 50 DFEA N#Cc1ccnc(NS(=O)(=O)c2cccc3ccccc23)c1 195578595 BAHDUWCKQJMOMO-UHFFFAOYSA-N 309.350 2.907 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2)c1 13523267 DWOMUHKYCOLTFJ-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA CCc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCCC3 4070973 DCXKRZQDFOHDOK-UHFFFAOYSA-N 324.413 2.772 30 50 DFEA N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 8782702 IHNONTUXJVUOEK-UHFFFAOYSA-N 319.320 2.562 30 50 DFEA biogenic,in-vitro Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1ccccc1F 328634842 UIBJUSTYNANDPX-CZUORRHYSA-N 317.364 2.836 30 50 DFEA Cc1cc(C#N)cc(NCc2cccnc2OCC(F)(F)F)n1 339968087 QKBFBYYOONKXCJ-UHFFFAOYSA-N 322.290 3.210 30 50 DFEA COc1ccccc1N1CC[C@@H](CNc2cc(C#N)ccn2)C1 283749496 KTJOZGQXJZCMDQ-HNNXBMFYSA-N 308.385 2.900 30 50 DFEA N#Cc1c(NCC(F)(F)CO)nc2c(c1C#N)CCCCCC2 619490635 VCWDXWQTMXYVHS-UHFFFAOYSA-N 320.343 2.523 30 50 DFEA N#Cc1ccc(-n2nc([C@H]3CCOC3)nc2-c2ccoc2)cc1 97212993 TYCYUWZFYTVWLD-ZDUSSCGKSA-N 306.325 2.903 30 50 DFEA N#C[C@]1(CO)CC12CCN(Cc1cc3c(F)cccc3[nH]1)CC2 1875288164 POLILHMUQPBCDD-SFHVURJKSA-N 313.376 2.795 30 50 DFEA C[C@@H]1CC(=NC(=O)Cc2ccc(F)cc2C(F)(F)F)NO1 1875331848 FIIBHAICGGBAJL-SSDOTTSWSA-N 304.243 2.626 30 50 DFEA CC#CC(=O)N[C@@H]1[C@H](CNC(=O)OC(C)(C)C)CCC12CCC2 1875370695 ZOQZRZWPPFFOMA-DZGCQCFKSA-N 320.433 2.600 30 50 DFEA COC(=O)C[C@H]1CSCCN1[C@@H](C)c1cccc(C#N)c1 189925406 HQCXLANSBQXTAL-WFASDCNBSA-N 304.415 2.600 30 50 DFEA N#Cc1cn(Cc2ccc([N+](=O)[O-])c(F)c2)c2ccccc2c1=O 193491120 TXZYMUFXFQGERH-UHFFFAOYSA-N 323.283 2.969 30 50 DFEA Clc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1 72553 AAJNCMAXGCXPSF-CPNJWEJPSA-N 300.793 2.891 30 50 DFEA N#Cc1ccc(NCCCC(=O)N2Cc3ccccc3C2)cn1 225594571 CBPWUUYYHOKIJX-UHFFFAOYSA-N 306.369 2.688 30 50 DFEA C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\N=C(/N)S 8577687 LOTSMOUCQFPTBW-OMCISZLKSA-N 319.217 2.942 30 50 DFEA aggregator C=CCNc1ccccc1C(=O)N(C)C[C@@H]1CCCCN1C 55131528 CKTYEEPGPYWMQM-HNNXBMFYSA-N 301.434 2.841 30 50 DFEA COC(=O)/C=C/C1=C(N)c2ccccc2[C@@]1(C#N)c1ccccc1 1400310 CHNPGWFSNSASCS-YVNCXZRQSA-N 316.360 2.909 30 50 DFEA CCc1cnccc1[C@H](C)/N=C(/O)N1CC2(CCOCC2)C1 330212327 JXZCQGUXOAPASI-ZDUSSCGKSA-N 303.406 2.731 30 50 DFEA N#C[C@@]1(NC(=O)[C@H]2Cc3ccccc3O2)CCc2ccccc2C1 183921490 WXVVPRBCZYWRQY-UYAOXDASSA-N 318.376 2.558 30 50 DFEA CCO[C@]1(c2nnc(-c3ccc(Cl)c(C#N)c3)o2)CCOC1 886082138 CRUYJPUJRNPSKD-OAHLLOKOSA-N 319.748 2.914 30 50 DFEA N#Cc1ccc([N+](=O)[O-])c(Oc2cccc(-n3ccnn3)c2)c1 302229499 XWZRRDPYIJUWIX-UHFFFAOYSA-N 307.269 2.839 30 50 DFEA N#Cc1ccc(-c2ccnc(Cl)n2)cc1N1CCOCC1 40449909 NRFLVUANIKTDGL-UHFFFAOYSA-N 300.749 2.505 30 50 DFEA in-vitro O/C(CCc1ccoc1)=N/C[C@@H]1C[C@H](F)CN1c1cccnn1 328652983 WRUAPXQMQMCHGG-KBPBESRZSA-N 318.352 2.576 30 50 DFEA COc1ccc(CC(=O)Nc2oc(C)c(C)c2C#N)cc1OC 9484036 QGZVZBAEPLRBDJ-UHFFFAOYSA-N 314.341 2.967 30 50 DFEA CCCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)O)c1 170004354 WJMFJXUCUXBUMF-UHFFFAOYSA-N 320.194 2.863 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1ccnn1C 328616598 BVBCSJZUOHWPEM-SNVBAGLBSA-N 305.407 2.631 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2CN(C)/C(O)=N/C1CCOCC1 328628547 NVJKXFWWUJAHMW-GFCCVEGCSA-N 323.462 2.896 30 50 DFEA C#CC(CC)(CC)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2=C(C)C)[C@H]1C(=O)O 239439014 ZICYFJFBRYHUNY-WMHQRMGPSA-N 317.429 2.988 30 50 DFEA C=C(Cl)CN(C)Cc1nnc2n1C[C@@H](C(F)(F)F)CC2 952881328 GTQPELMLHVPONN-VIFPVBQESA-N 308.735 2.587 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2CCCN(CC3CC3)C2)N=N1 2325892434 NKOMCEISSXLKDL-INIZCTEOSA-N 316.449 2.580 30 50 DFEA C=C/C(O)=N/Cc1cccc(N2C(=O)C3(CCCC3)N=C2O)c1 328597974 JVDVMPCDEXHFGK-UHFFFAOYSA-N 313.357 2.903 30 50 DFEA N#Cc1ccc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cc1 219942105 GJIHRPYLGYHXEO-MLHJIOFPSA-N 310.397 2.882 30 50 DFEA Cc1ccc(S(=O)(=O)OCCOC(=O)c2ccccc2)cc1 71770448 NCICVZFIIFAMKW-UHFFFAOYSA-N 320.366 2.557 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccc(C#N)cc1F 284772927 XNJMHKAGNORYRZ-CGTJXYLNSA-N 318.392 2.713 30 50 DFEA CO[C@@H]1CCN(c2nc(Br)ccc2C#N)CC1(C)C 1354214258 WCYGKBJVGXUEHQ-LLVKDONJSA-N 324.222 2.967 30 50 DFEA CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2ccccc21 463941 BLFMVKOZMYJROC-QZEKMECESA-N 311.337 2.506 30 50 DFEA C=CCOc1cccc(CN(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)c1 1704300446 VQLBLKXXAVPACJ-IXDOHACOSA-N 314.429 2.598 30 50 DFEA Cc1cc(C)c(C#N)c(N[C@H]2COC[C@H]2Cc2ccncc2)n1 1704339626 NWIMSXIMODSQIP-WBVHZDCISA-N 308.385 2.635 30 50 DFEA N#CC[C@@H]1C[C@@H]2[C@@H](NCc3cccc4c3OCO4)CCC[C@H]2O1 221719487 MJYFXYIOUYXKLN-LVQVYYBASA-N 314.385 2.745 30 50 DFEA C#CCCC1(CCC(=O)NCc2ccc3c(c2)CN(C)C3)N=N1 2325891447 HGSVQQVNVGHLQS-UHFFFAOYSA-N 310.401 2.604 30 50 DFEA C=C(C)COc1ccccc1CN1CC[C@H](C(=O)NCC)C1 55327955 YQTUJFDFMBHXHJ-INIZCTEOSA-N 302.418 2.600 30 50 DFEA C=C(C)C(C)(C)C(=O)NC[C@H]1CCCN(C2CCN(C)CC2)C1 67895792 FIIPDOGKTKJKSD-MRXNPFEDSA-N 321.509 2.511 30 50 DFEA N#CC1(c2ccc(C(=O)N3CCC[C@H]3Cn3ccnc3)cc2)CC1 180540417 UWDNPRUDEMRDCU-KRWDZBQOSA-N 320.396 2.743 30 50 DFEA COc1ccccc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 244742246 OEJQYIVXGIVJMR-UHFFFAOYSA-N 321.380 2.982 30 50 DFEA CCO[C@@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)[C@]12CCCO2 273461269 GQGUSYKXQOJSPS-BZUAXINKSA-N 317.345 2.605 30 50 DFEA Cc1c([C@@H]2CCCN2CCCC2(C#N)CCOCC2)cnn1C 374074243 JDZQGZSTFYKCDQ-KRWDZBQOSA-N 316.449 2.966 30 50 DFEA C=CCN1C(=O)/C(=C\c2ccccc2F)C(C(=O)OC)=C1C 4838983 OIQLAIOYYSDAEQ-RAXLEYEMSA-N 301.317 2.684 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)c2ccc(Br)o2)c1 4907013 MXWCTBXURBGUKM-UHFFFAOYSA-N 323.146 2.828 30 50 DFEA C=C(C)C[C@@H](C)C(=O)Nc1cc(-c2ccoc2C)nn1CCO 584908661 STTNQQMZPVTGKB-GFCCVEGCSA-N 317.389 2.985 30 50 DFEA Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(/C=N/n2cnnc2)o1 275847 ABGFZIQMQCDIRO-CNHKJKLMSA-N 311.301 2.945 30 50 DFEA Cc1ccccc1NC(=O)c1sc2nc(N)c(C#N)cc2c1N 18240380 QVJMSQUEMNRQQB-UHFFFAOYSA-N 323.381 2.893 30 50 DFEA N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1cccnc1 4986314 YGMWIVDBVDYUQJ-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA CC(C)COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)O 170004381 FBWQFGLVOAYZHR-UHFFFAOYSA-N 320.194 2.719 30 50 DFEA N#Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1 8730084 JVSQQQCDNYRHHK-UHFFFAOYSA-N 306.321 2.623 30 50 DFEA CN(C)/C=C(/C(=O)c1c[nH]c(C(=O)N(C)C)c1)c1ccccc1 1384761 CZRYMYIJIOYHRB-NTCAYCPXSA-N 311.385 2.502 30 50 DFEA Cc1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)C2=COCCC2)on1 328655813 YSZPITRCMNHRHM-KBPBESRZSA-N 323.368 2.546 30 50 DFEA N#Cc1cc(F)c(NC[C@H]2CCC3(CCOCC3)[C@H]2O)c(F)c1 253393085 QAUYKFOUEXIWBE-WBMJQRKESA-N 322.355 2.816 30 50 DFEA Cc1n[nH]c(C)c1[C@H]1CCCN1Cc1cnc2ccc(C#N)cn12 367720179 KXEHUZJZNSBZMA-MRXNPFEDSA-N 320.400 2.883 30 50 DFEA C#CCCC1(CCC(=O)Nc2cc(C)cc(OCCO)c2)N=N1 1875382170 SWTLOPLVKXOUNG-UHFFFAOYSA-N 315.373 2.660 30 50 DFEA OCC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 95671207 ZFHKTQUHJNUDNH-UHFFFAOYSA-N 312.078 2.877 30 50 DFEA in-vitro COCCCNc1oc(COc2ccc(F)cc2)nc1C#N 1857800366 OQSHYXMUDWZLQR-UHFFFAOYSA-N 305.309 2.713 30 50 DFEA CN(C)/C(N)=N/Cc1cc(Cl)cc(Cl)c1OC(F)F 134012355 AKDPVNGQHMTEGX-UHFFFAOYSA-N 312.147 2.971 30 50 DFEA C=CCN(Cc1cccc(OC)c1)Cc1nccn1CCOC 55401202 DPUSZMQEEADDFK-UHFFFAOYSA-N 315.417 2.726 30 50 DFEA C[C@@H]1C[C@H](C(=O)NC[C@@H]2CCCN(CC#N)C2)CC(C)(C)C1 356590326 ICIAETQYQUJEQD-PMPSAXMXSA-N 305.466 2.801 30 50 DFEA O=C1O[C@@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F 95671254 CWRPQPNYDDMAMA-GBXIJSLDSA-N 310.043 2.609 30 50 DFEA COCCO/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21 1875262725 AUFROUNZKKYGRM-HTXNQAPBSA-N 310.353 2.601 30 50 DFEA C=CCN1C(=O)/C(=C\c2cccc3ccccc23)C(=O)NC1=S 4471553 NUTAVUUHNVKCGL-PTNGSMBKSA-N 322.389 2.653 30 50 DFEA COC[C@@H]1C[C@@H](OC)CN1c1ccc(C(F)(F)F)cc1C#N 343679979 FMKUCODCQPOQQC-QWHCGFSZSA-N 314.307 2.817 30 50 DFEA CN(C)C(=O)c1ccccc1-n1cc(-c2ccc(C#N)cc2)nn1 2325818200 HZWBZPADYAFOCW-UHFFFAOYSA-N 317.352 2.508 30 50 DFEA O=C(ON=C1C=CC(=NO)C=C1)c1ccccc1Br 109858465 NHJYVQADPMFOCV-UHFFFAOYSA-N 321.130 2.918 30 50 DFEA C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2sc(C(N)=O)c(N)c21 4660914 PTRLTCQVOYWHED-ZCFIWIBFSA-N 305.403 2.601 30 50 DFEA CCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC)c1 170006381 SFUXEUZNYJOENU-UHFFFAOYSA-N 320.194 2.561 30 50 DFEA CC(C)c1n[nH]cc1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 365767187 BREUTXYLACZCFT-INIZCTEOSA-N 324.384 2.618 30 50 DFEA CC1(C)CN(c2nc3ncccc3cc2C#N)[C@H]1[C@@H]1CCCO1 596002361 GBRVCRWVOJNVBP-GJZGRUSLSA-N 308.385 2.895 30 50 DFEA CC1(C)C(c2ccc(Cl)cc2)=[N+]([O-])[C@]2(CCCCC2=O)N1O 1830310 LOTHFRPGBMKGEB-MRXNPFEDSA-N 322.792 2.962 30 50 DFEA CCN(C/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1)C1CC1 328637986 WFHSFJPIJBSIPR-YJBOKZPZSA-N 316.449 2.515 30 50 DFEA CC1(C)OB(c2ccc(NCc3ccccc3)nc2)OC1(C)C 169745905 BWIHFPRFKBKWMU-UHFFFAOYSA-N 310.206 2.993 30 50 DFEA in-vitro O=S(=O)(N/N=C/c1c(F)cccc1Cl)c1ccccc1 454416 UDOCLNVLVFZZBK-CXUHLZMHSA-N 312.753 2.792 30 50 DFEA COc1ccc(Cl)cc1N/C(N)=N/c1nc(C)cc(C)n1 18100470 PKPRNQDECQXHQO-UHFFFAOYSA-N 305.769 2.814 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)Cc2cccs2)cnn1C 328612389 ORNHIPBGBNUXBC-DZGCQCFKSA-N 305.403 2.819 30 50 DFEA CCC[C@H](C)c1cc(NS(=O)(=O)c2cccc(C#N)c2)[nH]n1 162678305 TUULVARAWCIORF-NSHDSACASA-N 318.402 2.986 30 50 DFEA C=CCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(OC)cc1 4005694 RNPNCTPTERENTJ-HOTGVXAUSA-N 314.385 2.518 30 50 DFEA C#CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(Cl)cc21 34406626 JCXDNWKUPWPDPJ-UHFFFAOYSA-N 307.708 2.604 30 50 DFEA Cn1ncc(C#N)c1N1CCO[C@H](c2ccccc2Cl)C1 596107315 MIWUGTMSXDPGTA-AWEZNQCLSA-N 302.765 2.523 30 50 DFEA N#Cc1ccc(N[C@@H]2CCOC[C@H]2OCc2ccccc2)nc1 219645620 GFHZHWGHIJDITF-IAGOWNOFSA-N 309.369 2.739 30 50 DFEA OCCC#Cc1ccc(CN[C@@H]2COc3ccccc3C2)cc1 20598502 HNLHVEMZWRNYFD-IBGZPJMESA-N 307.393 2.514 30 50 DFEA C=CCN(C)c1nnc([C@H]2CCCCO2)n1C[C@@H](OC)C1CC1 888101015 NUKTZFXRUDHQGC-HUUCEWRRSA-N 320.437 2.567 30 50 DFEA Cc1cc([N+](=O)[O-])c(NN=Cc2ccccc2O)c([N+](=O)[O-])c1 1501058212 NNYZOKQRCOMCGM-UHFFFAOYSA-N 316.273 2.963 30 50 DFEA CCc1[nH]ccc1C(=O)N1CCO[C@H](c2cccc(C#N)c2)C1 376056690 LKNKVAAPIYNTCU-KRWDZBQOSA-N 309.369 2.662 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccnn2[C@H]2CCCOC2)N=N1 2325892856 KOTCEZROSZUUGW-ZDUSSCGKSA-N 315.377 2.529 30 50 DFEA N#Cc1ccccc1CN1CCC[C@@]12CCCN(C1CC1)C2=O 2356149283 SGWMRHVJHWKKSK-IBGZPJMESA-N 309.413 2.678 30 50 DFEA Cc1cc(C)nc(/N=C(\N)Nc2ccc(Br)cc2)n1 4003345 OUUHFKCLPVNXFY-UHFFFAOYSA-N 320.194 2.914 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(C#N)s2)cn1 328629567 IINFNIFAVGQLOJ-JKSUJKDBSA-N 316.430 2.846 30 50 DFEA N#Cc1cccc(C#N)c1N1CCC[C@@](CO)(c2ccccc2)C1 374549505 LNDNUOQBIJMORG-HXUWFJFHSA-N 317.392 2.960 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCC(=O)N3)N=N1 952881461 NFNQKXZIOMCQEX-UHFFFAOYSA-N 310.357 2.866 30 50 DFEA N#Cc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(F)c1 303474 XMDOAEFLDGUQNN-UHFFFAOYSA-N 315.373 2.721 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1C/N=C(/O)C(C1CC1)C1CC1 329176947 LXOQLHHLDCFYTO-XJKSGUPXSA-N 303.406 2.890 30 50 DFEA C#CCCC1(CCC(=O)NCCN2CCCC[C@H]2CC)N=N1 952880614 GYBCCFGWVMAFAP-OAHLLOKOSA-N 304.438 2.723 30 50 DFEA N#Cc1cccc(C2(NC(=O)[C@H]3CCc4cccnc43)CC2)c1 408523217 PZXJUGIKJXGQQO-INIZCTEOSA-N 303.365 2.789 30 50 DFEA COCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1857525990 GTXQKZMITKPFJK-UHFFFAOYSA-N 318.160 2.737 30 50 DFEA COC(=O)[C@](C)(NCc1ccc(C#N)cc1)c1ccc(OC)cc1 584908309 UVSYXUMYKANAFW-LJQANCHMSA-N 324.380 2.745 30 50 DFEA C#CCCC1(CCNC(=O)CC[C@H]2Cc3ccccc3CN2)N=N1 2325900954 OSMYZBJMYZBEFK-KRWDZBQOSA-N 324.428 2.563 30 50 DFEA CCN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)CCO 2287701 QAZBBFQPAGUDMW-FQEVSTJZSA-N 315.457 2.772 30 50 DFEA C=CCOc1ccc(OCCCCN2CCN(C)CC2)cc1 20639548 OJKRNTGIGPWJDP-UHFFFAOYSA-N 304.434 2.658 30 50 DFEA CC1(C)OB(c2cc(C=O)c(F)c(C(F)(F)F)c2)OC1(C)C 170005107 AIFNBSKSVHBHGR-UHFFFAOYSA-N 318.075 2.956 30 50 DFEA CCc1nc(C)c(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)[nH]1 71736182 FKXNIFMOBGPXOO-UHFFFAOYSA-N 321.388 2.803 30 50 DFEA CNC(=O)[C@H]1CC[C@H](CNc2nc(C)c(C)c(C)c2C#N)CC1 823830692 NFRUKIKMDJPVDI-SHTZXODSSA-N 314.433 2.843 30 50 DFEA COc1ccc(C=NNC(=S)NC2CCCCC2)cc1OC 12371284 ZIEGPSXUMGHGCC-UHFFFAOYSA-N 321.446 2.835 30 50 DFEA Cc1noc([C@@H](/N=C(/O)c2ccoc2C)C2CCOCC2)n1 328611848 MWQYDWUDPILGIS-ZDUSSCGKSA-N 305.334 2.752 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)N=N1 2325900238 QNNATYMOEFKMHE-KRWDZBQOSA-N 324.428 2.733 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Cl 4066314 KYAGNQJCSBWJLO-CYBMUJFWSA-N 306.749 2.697 30 50 DFEA C#CCOc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 6715814 BOINWJGTPRJIQC-UHFFFAOYSA-N 320.392 2.661 30 50 DFEA C#CCN(CC#N)C(=O)c1cccc(NC(=O)OC(C)(C)C)c1 225601588 WYSKXLLTWPYQNV-UHFFFAOYSA-N 313.357 2.633 30 50 DFEA C#CCOc1ccc(OC)cc1-c1nc2ccc(C(=O)O)cc2[nH]1 55132216 HVHSBQIKARYBBR-UHFFFAOYSA-N 322.320 2.949 30 50 DFEA C=CCOc1ccc(CN[C@@H](C)c2ncn[nH]2)c(OCC=C)c1 65387784 MHPGKUQKHATRRU-ZDUSSCGKSA-N 314.389 2.785 30 50 DFEA Cc1ccc2c(c1)CC[C@H](C(O)=Nc1cc(C)cn(C)c1=O)O2 330021186 XKCUNYBVCPNCPX-MRXNPFEDSA-N 312.369 2.984 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc([C@@H]3CCC(=O)N3)c2)N=N1 952882875 YSJAMECTHJQHFZ-HNNXBMFYSA-N 324.384 2.932 30 50 DFEA O=C1Nc2ccccc2[C@]1(O)C/C(=N/O)c1ccc(Cl)cc1 442854 YHJOTLUAZDXJQN-BAACNHRGSA-N 316.744 2.748 30 50 DFEA C#CCCC1(CCNC(=O)c2cccn2Cc2ccncc2)N=N1 2325891214 YJYSOMIAYJGTEJ-UHFFFAOYSA-N 321.384 2.627 30 50 DFEA C=CCC[C@H](NC(=O)N[C@@H]1CCCCNC1=O)c1ccccc1 157649779 CTBNXZKTQDCBMV-JKSUJKDBSA-N 315.417 2.662 30 50 DFEA N#Cc1c(-c2ccccc2)[n+](=O)c2cc(F)c(F)cc2n1O 334157419 POQSRWYJNGKMIN-UHFFFAOYSA-N 300.244 2.610 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)c2cc3n(n2)CCCC3)N=N1 952879705 GNZVPFZNUZITHZ-CYBMUJFWSA-N 313.405 2.752 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(CC(C)C)nc(N)n1 1615696541 QQGHLBOCNTUEKR-ZFWWWQNUSA-N 314.433 2.993 30 50 DFEA N#Cc1cccc(C#N)c1N1CC[C@@H](CNc2ccccn2)C1 302445430 NXZSXHGBJDIQPH-AWEZNQCLSA-N 303.369 2.763 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@@H](O)C[C@@H]1c1ccc(F)cc1 225494342 AMNOJQAANVNTIW-XJKSGUPXSA-N 314.316 2.547 30 50 DFEA C#CC1(NC(=O)c2cccc(C#CC(C)(C)O)c2)CCCCC1 65404003 BHLOXGWXKYAQCP-UHFFFAOYSA-N 309.409 2.875 30 50 DFEA CC(=O)N(C1CCC1)[C@H]1CCCN(/C(O)=N/CC2CC2)CC1 328625563 DGNNGGSHNIJROS-INIZCTEOSA-N 307.438 2.566 30 50 DFEA CO[C@@H]1CCC[C@@H](OC(=O)Cc2cccc(OCC#N)c2)C1 241124342 JHMSOTLFWORXKX-GDBMZVCRSA-N 303.358 2.632 30 50 DFEA Fc1ccc(C=NNc2nc3ccccc3n3cnnc23)cc1 252679447 MQRUUEATOMEFFC-UHFFFAOYSA-N 306.304 2.863 30 50 DFEA C=C[C@@H](C)ONC(=O)N[C@H](c1ccccc1)C1(CO)CCC1 864095749 ZSEUMZRXWVVQJM-UKRRQHHQSA-N 304.390 2.696 30 50 DFEA CN1CC[C@@H]2[C@@H](CCCN2c2nc(C(F)(F)F)ccc2C#N)C1 221923661 MTURRKJAQBYDCQ-QWHCGFSZSA-N 324.350 2.893 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc2oc(=O)n(C)c2c1 210106488 KSJZIGFDCRIHNU-JSGCOSHPSA-N 312.369 2.867 30 50 DFEA C=CCN(Cc1ccc(C)s1)C(=O)[C@@H]1CC[C@H](O)[C@H](OC)C1 1704329320 QMRMBDUEVCGZNH-VNQPRFMTSA-N 323.458 2.747 30 50 DFEA C#C[C@](C)(CC)NS(=O)(=O)c1cc(Cl)c(C)cc1OC 4722302 AZJYGVSKLKRJIA-CQSZACIVSA-N 315.822 2.737 30 50 DFEA C[C@H]1CC/C(=C/NCCN/C=C2/CC[C@H](C)CC2=O)C(=O)C1 22588838 SXJMTRLVRIZNQW-GDIQWMRCSA-N 304.434 2.712 30 50 DFEA Cc1cscc1/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C 328615470 YOBVJQOVMUOQLF-UONOGXRCSA-N 305.403 2.933 30 50 DFEA COCc1n[nH]c([C@H]2CCCCN2Cc2ccccc2C#N)n1 289080165 KLKYOTNLAOKWOS-OAHLLOKOSA-N 311.389 2.550 30 50 DFEA 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CCOC(=O)c1c(Br)c(C)nc(Cl)c1C#N 336837 QBFHMFSLMPUIBS-UHFFFAOYSA-N 303.543 2.854 30 50 DFEA N#Cc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1 33503689 IZYHVTAYLHFZSP-UHFFFAOYSA-N 314.352 2.669 30 50 DFEA CC1=C/C(=N\OS(=O)(=O)c2ccc(C)cc2)C(C)=CC1=O 2864150 VSJMFPSVEAEYNX-JQIJEIRASA-N 305.355 2.532 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)NCc1c[nH]nc1C 328633098 SKTKYLQYQVZBTA-LLVKDONJSA-N 319.434 2.607 30 50 DFEA CC(C)(O)CCc1ccc(C(=O)N2CCC[C@H](C#N)C2)cc1 72454301 HQEDDUARQDOUQX-OAHLLOKOSA-N 300.402 2.766 30 50 DFEA CCN(C[C@@H](C)C#N)C(=O)C1CCC(NC(=O)C(C)(C)C)CC1 331007009 WRHCWQYMUDDQMO-NFOMZHRRSA-N 321.465 2.716 30 50 DFEA C=C1CN(C(=O)Nc2ccc(CN(C(C)=O)C(C)C)cc2)C1 877870626 DGFGJHYCFVPYRK-UHFFFAOYSA-N 301.390 2.847 30 50 DFEA C#CCCC1(CCC(=O)N2CCC(c3ncco3)CC2)N=N1 888095959 GOLRFLJVJFAMSO-UHFFFAOYSA-N 300.362 2.736 30 50 DFEA COc1cc(S(=O)(=O)Nc2cccc(C#N)c2C)ccc1F 170088616 ALKHGSKHIOYGCZ-UHFFFAOYSA-N 320.345 2.815 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)CCc1c(C)noc1Cl 281306986 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C#CCCC1(CCC(=O)N2C[C@H](OC)Cc3ccccc32)N=N1 952882612 WCQGVIYIHWPOLA-OAHLLOKOSA-N 311.385 2.946 30 50 DFEA CCO[C@@]1(c2nnc(-c3ccc(Cl)c(C#N)c3)o2)CCOC1 886082137 CRUYJPUJRNPSKD-HNNXBMFYSA-N 319.748 2.914 30 50 DFEA N#C[C@H](c1ccccc1)N1CCC[C@@H](c2nnc3n2CCC3)C1 408523694 MLEAWWJUUQBHHZ-HZPDHXFCSA-N 307.401 2.669 30 50 DFEA C(=N/n1cnnc1)\c1cccc(OCCOc2ccccc2)c1 2987338 UWUUPMGADYENFH-UDWIEESQSA-N 308.341 2.618 30 50 DFEA Cc1cc(C)c(/C(N)=N/OC(=O)c2ccccc2)c(Cl)n1 4771523 VLXVHAXAWDJRPE-UHFFFAOYSA-N 303.749 2.829 30 50 DFEA Cc1cnccc1CN(C)C(=O)c1cccc(C#CC(C)(C)O)c1 215233556 FOUOXEWBQDAOGF-UHFFFAOYSA-N 322.408 2.785 30 50 DFEA N#Cc1ccc(-c2ocnc2C(=O)NCc2cccnc2)cc1 1875342436 QZELUXQBJUVATJ-UHFFFAOYSA-N 304.309 2.538 30 50 DFEA N#Cc1ccc(CNCC2(N3CCOCC3)CCCCC2)s1 170019479 SUUDSQRDCBRHGG-UHFFFAOYSA-N 319.474 2.744 30 50 DFEA C=C(C)C[C@@H](C)C(=O)NCCNc1ncnc2sccc12 584908646 YVJJVKJYXYJZCV-LLVKDONJSA-N 304.419 2.822 30 50 DFEA C[C@H](c1ccccc1)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5009536 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BPTFULYYUXSFKQ-XNRPHZJLSA-N 311.385 2.676 30 50 DFEA CSc1ccc(C=NN2CCN(c3ccccn3)CC2)cc1 244874867 XIPUUNDEFVFYOR-UHFFFAOYSA-N 312.442 2.960 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCCC23CCOCC3)N=N1 952881443 NAOCYSLHWXZUBX-CQSZACIVSA-N 303.406 2.808 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](C)N2CCc3ccccc32)N=N1 952883780 ZUYPSMKPXJLGIJ-OAHLLOKOSA-N 324.428 2.910 30 50 DFEA CN1C[C@@H](Cc2ccccc2)NC1=NCc1cccc(N(C)C)c1 1875356839 VJPYKKMEPBWZKZ-GOSISDBHSA-N 322.456 2.755 30 50 DFEA O=C1N/C(=N/N=C/c2cccs2)S[C@@H]1Cc1ccccc1 5047759 WFPGZVGOMMUMII-BVTUPMQUSA-N 315.423 2.912 30 50 DFEA C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)C1CC1 5093867 HTOGAFVSMWOQSM-MDWZMJQESA-N 317.208 2.513 30 50 DFEA C=C(C)Cn1cc(Br)cc(Br)c1=O 163675348 KBYKNMSRNPDPCV-UHFFFAOYSA-N 306.985 2.949 30 50 DFEA COCc1nn2c(N)c(C#N)cnc2c1-c1cccc(Cl)c1 12389456 UVGHYAUKWOSFHQ-UHFFFAOYSA-N 313.748 2.650 30 50 DFEA CC#CCN1CC=C(c2cnn(-c3ccccc3OC)c2)CC1 67975359 FKSJOOMYCOIIMS-UHFFFAOYSA-N 307.397 2.993 30 50 DFEA C=CCC[C@H](CN1CCCC1)Oc1ccc(C(=O)NCC)cn1 67852475 LQLUJXZZVDKAHB-MRXNPFEDSA-N 317.433 2.641 30 50 DFEA CC1(C)C[C@@H](NCc2ccc(C#Cc3cn[nH]c3)cc2)CCO1 1775994650 YHEFZWHZIINQHK-SFHVURJKSA-N 309.413 2.857 30 50 DFEA C=CCN1C[C@H](C)N(Cc2ccc(OC)c(COC)c2)C[C@@H]1C 1565516708 BDGSVASJAPZLFT-HOTGVXAUSA-N 318.461 2.922 30 50 DFEA COc1ccccc1N1CCN(/N=C\c2ccccc2O)CC1 5052402 DDXOBFYNINANSM-RGEXLXHISA-N 311.385 2.557 30 50 DFEA N#Cc1cncc(N2CC[C@H](Oc3ccc(Cl)cc3)C2)n1 420626665 KGNHPAOPCNUTDL-AWEZNQCLSA-N 300.749 2.659 30 50 DFEA COc1cccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)c1 9484220 HRDXMXOFERGXGO-BTDLBPIBSA-N 324.384 2.863 30 50 DFEA C#CCOc1ccc(NC(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)cc1 230101880 DJLJZZHBLAHHNG-GVDBMIGSSA-N 314.385 2.778 30 50 DFEA C[C@H](/N=C(/O)[C@@H]1CCO[C@H]1c1ccnn1C)c1ccccn1 328619548 GAKYTPRXIZAGHZ-YWPYICTPSA-N 300.362 2.610 30 50 DFEA N#Cc1ncn(Cc2ccccc2Oc2cccnc2)c1C#N 126048121 UTHUMIDSZRZSBM-UHFFFAOYSA-N 301.309 2.862 30 50 DFEA C#CCCC1(CCC(=O)N2CCC(c3ccncn3)CC2)N=N1 952880807 INDRUWZQSKBKSD-UHFFFAOYSA-N 311.389 2.538 30 50 DFEA CCn1cc([C@@H]2OCCC[C@H]2CNc2cnccc2C#N)cn1 886088657 CQCVMNJVXMQSOO-WMLDXEAASA-N 311.389 2.749 30 50 DFEA Cc1ccc(N2CCC(OC[C@H]3CCCCO3)CC2)nc1C#N 302602253 CJLWMNZWIURRDP-MRXNPFEDSA-N 315.417 2.816 30 50 DFEA CC(C)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1F 12378298 GMZLQMKPQIJAAG-UHFFFAOYSA-N 320.389 2.959 30 50 DFEA C=C(C)C(=O)OCCc1ccc(O)c(-n2nc3ccccc3n2)c1 135471 VCYCUECVHJJFIQ-UHFFFAOYSA-N 323.352 2.788 30 50 DFEA in-vitro C=C(Cl)Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O 126481560 ZDXPHWQYHMIGAI-UHFFFAOYSA-N 321.167 2.988 30 50 DFEA N/C(=N\OC(=O)c1ccccc1Br)c1ccccc1 4170080 SODRUBBVJKOOBY-UHFFFAOYSA-N 319.158 2.926 30 50 DFEA CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O 100573497 FWCXWRNANHZFAU-UHFFFAOYSA-N 320.820 2.838 30 50 DFEA CCn1ncc(C(=O)N(CC#Cc2ccccc2)C2CC2)c1C 65370556 XHIBZXCLDWYBKH-UHFFFAOYSA-N 307.397 2.868 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3nc(C)c(C)o3)C2)n1 328620941 HLJRBQYOFZKBDR-ZDUSSCGKSA-N 303.366 2.543 30 50 DFEA O/C(=N/[C@@H]1CCc2nc[nH]c2C1)N[C@@H]1CCc2cc(F)ccc21 329632864 WKDRHXQLRVVPHO-TZMCWYRMSA-N 314.364 2.597 30 50 DFEA CCOCCOCc1ccccc1B1OC(C)(C)C(C)(C)O1 381625037 IYWMAGYLOIRXFY-UHFFFAOYSA-N 306.211 2.539 30 50 DFEA Cc1cccc(N2CCC(NC(=O)c3cc(C#N)cn3C)CC2)c1 670469763 FSCZJNSJJNSPRP-UHFFFAOYSA-N 322.412 2.604 30 50 DFEA N#Cc1ccc([C@H](NC(=O)[C@H]2CO2)c2cccc(Cl)c2)cc1 1875373399 ZZEJDHQZOKVTQI-CVEARBPZSA-N 312.756 2.816 30 50 DFEA O=C1N/C(=N\N=C\c2cccs2)S[C@H]1Cc1ccccc1 5214305 WFPGZVGOMMUMII-RKPNYOAGSA-N 315.423 2.912 30 50 DFEA C=C(C)COc1ccccc1C(=O)N1CCC[C@]2(CCNC2)C1 67975140 QXBHRYXNEKOVCZ-LJQANCHMSA-N 314.429 2.857 30 50 DFEA Cc1ccc(S(=O)(=O)OCc2nccc([N+](=O)[O-])c2C)cc1 35076490 RYVHJZPFBJSXJP-UHFFFAOYSA-N 322.342 2.512 30 50 DFEA C=CCN1C[C@H](C(=O)Nc2ccccc2SCC)CC1=O 952861417 FJKWJNINXPXLJL-GFCCVEGCSA-N 304.415 2.772 30 50 DFEA N/C(=N\OC(=O)Cc1cccc2ccccc12)c1ccccn1 4191725 IGVLOTPRMWREFK-UHFFFAOYSA-N 305.337 2.641 30 50 DFEA C[C@H]1CN(c2c(Cl)cccc2C#N)C[C@]2(CCCOC2)O1 328588306 BMUUCOMOCYIUFB-LRDDRELGSA-N 306.793 2.986 30 50 DFEA CCN1CCN(C(O)=Nc2cscc2C)C[C@H]1c1ncc[nH]1 328631492 RBCUCGZFLHQSPL-ZDUSSCGKSA-N 319.434 2.704 30 50 DFEA C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cc(F)cc(F)c1 18222947 YRUDNIIVAOELMC-ANRSDYALSA-N 316.311 2.824 30 50 DFEA CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1ccc(C)[nH]c1=O 55308691 SDSGHWUDDJIWTD-INIZCTEOSA-N 322.408 2.976 30 50 DFEA N#Cc1ccc(-n2nc([C@@H]3CCOC3)nc2-c2ccoc2)cc1 97212992 TYCYUWZFYTVWLD-CYBMUJFWSA-N 306.325 2.903 30 50 DFEA CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cnc2ccc(C#N)cn12 189236811 GFMHALUVSZOVPC-PBHICJAKSA-N 312.417 2.747 30 50 DFEA N#C[C@@H](NC(=O)[C@@H](O)c1ccccc1)c1c(F)cccc1Cl 195547525 JQJBDTLDEMYDDU-HIFRSBDPSA-N 318.735 2.894 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O 284988085 XRLILPKYUKANKP-GVDBMIGSSA-N 320.820 2.573 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3csc(C)n3)C2)n1 328624370 JUTAXCQLUKKKAQ-CYBMUJFWSA-N 305.407 2.703 30 50 DFEA Cc1ccc(OCC[N+]2C(=O)C(=NO)c3cc(C)ccc32)cc1 343516897 IMHBCOGCDJKACR-UHFFFAOYSA-N 310.353 2.873 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccc(F)cc1C#N 345825900 BRXKYKNWNLYAOH-FGTMMUONSA-N 318.392 2.713 30 50 DFEA C#CCCC1(CCC(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)N=N1 1616032923 XTPDBMDAJPKWQF-IHRRRGAJSA-N 317.389 2.586 30 50 DFEA Cc1cc(N2C[C@H](c3ccccc3)[C@@](F)(CO)C2)c(C#N)cn1 425267673 MBZYLPPLNIPASF-AEFFLSMTSA-N 311.360 2.566 30 50 DFEA Cc1cc(N/C(O)=N/C[C@H]2CCCc3sc(C)nc32)no1 328633030 SHELXLZQKXHXES-SNVBAGLBSA-N 306.391 3.194 30 50 DFEA CNc1ccc(/C(O)=N/C[C@@H](C(C)C)N2CCC(C)CC2)cn1 330566701 GKUMTRANPTVUFW-INIZCTEOSA-N 318.465 3.184 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccc(C#N)cc1 284524527 FCDSCARZXYCHDS-OKZBNKHCSA-N 300.402 2.574 30 50 DFEA O=C(c1cccc(OC[C@@H]2CO2)c1)N1CCc2ccccc2C1 1875378346 APCGUKVWGYGTCV-GOSISDBHSA-N 309.365 2.663 30 50 DFEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/N3CCOCC3)o2)cc1 434745 GOZVQAVDZCXYHE-LFIBNONCSA-N 301.302 2.521 30 50 DFEA C[C@@H]1CC(=NC(=O)N2CCC[C@@H]2c2cc(F)ccc2F)NO1 2325818474 FEFUKCUCBWAVND-NOZJJQNGSA-N 309.316 2.934 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2C[C@@]23CCc2ccccc23)N=N1 2325890995 KYEBLKWNJZMMJU-SJLPKXTDSA-N 307.397 2.972 30 50 DFEA C#CCCC1(CCC(=O)N2CCN3CCOc4cccc2c43)N=N1 952879736 GYWRAHRMUWPDAY-UHFFFAOYSA-N 324.384 2.588 30 50 DFEA N#C[C@]1(NC(=O)[C@@H]2C[C@]23CCCc2ccccc23)CCSC1 225322580 CBXZVCIMWQMKNW-JQHSSLGASA-N 312.438 2.796 30 50 DFEA Cc1cc(C(=O)N2CCCC2)ccc1B1OC(C)(C)C(C)(C)O1 170004179 BGHSUBKESHIKCN-UHFFFAOYSA-N 315.222 2.530 30 50 DFEA N#Cc1cnnc(N2CCC[C@@H](c3c[nH]c4ncccc34)C2)c1 603414492 VCCXSUAPWSTKJE-CYBMUJFWSA-N 304.357 2.609 30 50 DFEA C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 22061249 XSEGWEUVSZRCBC-QXROXWLYSA-N 304.430 2.850 30 50 DFEA biogenic,in-vitro C[C@H]1Cc2ncn(CC(=O)NC3(C#N)CCCCC3)c2C[C@H]1C 295884581 HNRVLENELHAIIB-UONOGXRCSA-N 314.433 2.597 30 50 DFEA C=CCC(O)(CC=C)[C@@H](C)NS(=O)(=O)c1ccccc1C 670441503 XBNKJQGFNDGNDO-CQSZACIVSA-N 309.431 2.545 30 50 DFEA Cc1ccccc1-n1ccnc1SCc1nc(=N)c(C#N)c[nH]1 1875344759 MAOQEUZVVMWRSF-UHFFFAOYSA-N 322.397 2.547 30 50 DFEA CC(C)c1ccc(C#N)c(NCCCN2CCCC[C@@H]2CO)n1 952971696 IDITXBCUPMELQR-MRXNPFEDSA-N 316.449 2.725 30 50 DFEA Cc1ccc(CN(CCC#N)CC(=O)O)c(Br)c1 1776004371 RAUPZFYNZBBAOU-UHFFFAOYSA-N 311.179 2.558 30 50 DFEA C=CCNC(=O)CN[C@@H](C)c1ccc(Br)cc1F 128952736 ZDJSKTOHRGPNIF-VIFPVBQESA-N 315.186 2.541 30 50 DFEA Cn1c(NN=C(O)C2(C)COC(C)(C)OC2)nc2ccccc21 328591958 HQZATAYQQRAZKK-UHFFFAOYSA-N 318.377 2.646 30 50 DFEA Cn1ccc(C2CCN(Cc3ccccc3C#N)CC2)cc1=O 1772811861 ZNFIHEJPULGXFK-UHFFFAOYSA-N 307.397 2.637 30 50 DFEA CN(C)c1ccc([C@H]2CC(=O)C=C(NCCc3c[nH]cn3)C2)cc1 100432749 YZDPOXDKENGELQ-OAHLLOKOSA-N 324.428 2.638 30 50 DFEA Cc1nc2ccccc2n1CCC(=O)NCc1ccc(C#N)cc1 125608457 CDWHKZSGESFQCY-UHFFFAOYSA-N 318.380 2.923 30 50 DFEA C[C@H](C#N)CNc1ncc(Cl)cc1I 952995641 SKNYDTNVXJOUPM-ZCFIWIBFSA-N 321.549 2.911 30 50 DFEA N/C(=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 15919583 NMJFTLIROMPGGN-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA CO[C@@H]1C[C@H](N(C)C(=O)NCc2ccc(C#N)s2)C12CCC2 422234353 SHNJQDFKPIWNQN-UONOGXRCSA-N 319.430 2.719 30 50 DFEA COc1ccccc1N1CC[C@H](NCc2cccc(C#N)c2)C1 154417266 ZLEFUXINXNNETR-KRWDZBQOSA-N 307.397 2.935 30 50 DFEA N#Cc1cc(=Nc2ccc3c(c2)CNCC3)c2ccccc2[nH]1 2325859967 ROIXKRSCIZWKOE-UHFFFAOYSA-N 300.365 2.918 30 50 DFEA N#Cc1cn(CCOCC(F)F)c2ccc(Cl)cc2c1=O 225441564 CKCFTRMCXRKXDM-UHFFFAOYSA-N 312.703 2.808 30 50 DFEA C=CC[C@H](CC)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(OC)nc1 252507447 WMCJSLCHDXHPBN-OFQRWUPVSA-N 319.405 2.574 30 50 DFEA Cc1c(CN2CCC([C@H](O)CC(C)C)CC2)cc(C#N)n1C 77440208 AMGSMDDTNVBYFN-GOSISDBHSA-N 303.450 2.824 30 50 DFEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] 17024919 IXZATFCYYWKYHX-NSHDSACASA-N 300.314 2.514 30 50 DFEA O=C(N[C@H]1CCCc2nc(-c3ccccc3)sc21)[C@@H]1CO1 1875373391 ZSWHEXLLWNHTLM-AAEUAGOBSA-N 300.383 2.703 30 50 DFEA C#CCCC1(CCC(=O)N2CCO[C@@H](CC(F)(F)F)C2)N=N1 952879201 BOLVVWNWRMERNV-NSHDSACASA-N 317.311 2.522 30 50 DFEA CN(Cc1cc(Br)cn1C)c1ccc(C#N)nc1 133465785 MWBGWXYQKFUNAM-UHFFFAOYSA-N 305.179 2.691 30 50 DFEA CCc1ccc(NC(=O)C[C@@H]2CC(C(C)=O)=C(C)NC2=O)cc1 1857526082 JHLDJRVSQUCJNM-AWEZNQCLSA-N 314.385 2.577 30 50 DFEA Cn1c(C#N)ccc1C(=O)N1Cc2ccccc2OC(C)(C)C1 590761709 UJIFDKMMVFEPLY-UHFFFAOYSA-N 309.369 2.710 30 50 DFEA CC1(C)OB(c2cc(F)c(C(F)(F)F)cc2N)OC1(C)C 170003390 YEISGRZUGZBQJW-UHFFFAOYSA-N 305.080 2.726 30 50 DFEA Cc1c(CN(C)Cc2ccc(C#CC(C)(C)O)s2)cnn1C 65403604 BEZGPDSIPNCKOK-UHFFFAOYSA-N 317.458 2.544 30 50 DFEA Cc1nc(C)n(C[C@H]2CCCN(Cc3cc(C#N)cs3)C2)n1 122020275 BXWOKMNAZHTUKY-AWEZNQCLSA-N 315.446 2.740 30 50 DFEA Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCCCC2 2780846 VOCGYLZDAXBCJO-UHFFFAOYSA-N 300.387 2.874 30 50 DFEA CN1C(=O)C[C@@H](CNc2cccc(C#N)n2)[C@@H]1c1ccccc1 373683789 SWNRCDYPQFOYLU-KSSFIOAISA-N 306.369 2.585 30 50 DFEA C[C@H]1CN(C(=O)c2cccc(-c3cc(C#N)ccn3)c2)C[C@@H](C)O1 426612732 YDXZOEBKXVGDKQ-OKILXGFUSA-N 321.380 2.870 30 50 DFEA N#Cc1cc2n(n1)CCCN(Cc1c[nH]nc1-c1ccccc1)C2 670455846 WGSJNMFFDSAYSI-UHFFFAOYSA-N 318.384 2.551 30 50 DFEA C=C(Cl)CN(C)Cc1nnc2n1CCC[C@H]2C(F)(F)F 952882880 LAAAMRYWVAIUFX-SECBINFHSA-N 308.735 2.902 30 50 DFEA CC1(C)OB(c2cc(Br)ccc2F)OC1(C)C 169807018 PTGJNHQCYVUKPZ-UHFFFAOYSA-N 300.964 2.887 30 50 DFEA in-vitro C=C(C)C[C@H](C)C(=O)NCc1ccc(OCC(F)(F)F)nn1 585128010 PKIJOYHIEXWBBE-JTQLQIEISA-N 317.311 2.636 30 50 DFEA CN(C)c1ccc(/C=N/OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2565215 SNWDTAZFPRRGAL-GZTJUZNOSA-N 313.313 2.852 30 50 DFEA Cc1cc(C)c2nc(N/C(N)=N/C(=O)C(C)(C)C)nc(C)c2c1 9300516 QTDUAZGOUGZLRK-UHFFFAOYSA-N 313.405 2.854 30 50 DFEA N#Cc1cccc([C@@H]2CN(Cc3ccc(CO)cc3)CCO2)c1 360671947 MMEIGIQPSRECME-IBGZPJMESA-N 308.381 2.624 30 50 DFEA COCCn1cc2c(n1)[C@H](/N=C(/O)[C@@H]1CCO[C@@H](C)C1)CCC2 329322661 JNJOBMXWSMVCFY-GZBFAFLISA-N 321.421 2.679 30 50 DFEA N#Cc1ccc(CN2CC[C@@](CO)(c3ccccc3)C2)cc1F 368286030 CCQYQVALGNMKNC-LJQANCHMSA-N 310.372 2.833 30 50 DFEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccnn2C)CC(=O)O3)C1=O 217778434 XIGHZKKMIXAVOY-LLVKDONJSA-N 324.336 2.730 30 50 DFEA biogenic Cc1ccnc(NC[C@H]2CC(=O)N(Cc3ccccc3)C2)c1C#N 239667907 BRXAMYCZPMFHPE-MRXNPFEDSA-N 320.396 2.722 30 50 DFEA C=CCN(Cc1cccnc1)C(=O)CSc1nnc(C)s1 55413915 CKLQYYTXRKGNDJ-UHFFFAOYSA-N 320.443 2.548 30 50 DFEA CC(C)(/C(O)=N/CCc1cc2ccccc2[nH]1)N1CCOCC1 329914393 PCXNKMMVRNZOFW-UHFFFAOYSA-N 315.417 2.778 30 50 DFEA COc1cccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)c1 9484219 HRDXMXOFERGXGO-DYZYQPBXSA-N 324.384 2.863 30 50 DFEA C[C@H](CC(=O)O)CC(=O)Nc1sc2c(c1C#N)CCCC2 17031346 KSHUBCHOWSZHOE-VIFPVBQESA-N 306.387 2.938 30 50 DFEA Cc1csc(C(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)c1 295396640 RXSVTGMLVUMUMC-ZDUSSCGKSA-N 313.382 2.617 30 50 DFEA CC#CC(=O)NCCSc1ncc(C(F)(F)F)cc1Cl 1353860040 YQAFISOZNIRDRE-UHFFFAOYSA-N 322.739 2.985 30 50 DFEA C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cc(F)cc(F)c1 18222949 YRUDNIIVAOELMC-AYVTZFPOSA-N 316.311 2.824 30 50 DFEA COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccc(C)cc2)C(=O)CC1(C)C 100319015 YYVKYUJHAMWYSA-VOMSXAGXSA-N 315.369 2.648 30 50 DFEA CCOc1cccc(CN(CCO)Cc2ccc(C#N)cc2)c1 55392980 TWHVVUXFDCJBDA-UHFFFAOYSA-N 310.397 2.951 30 50 DFEA CC[C@@H](C)NC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170004617 ISYJIWVMZFZNGD-GFCCVEGCSA-N 303.211 2.514 30 50 DFEA C=CCN(Cc1ccccc1Cl)C(=O)[C@@H](C)N1CCCC1=O 55401904 PCBNSIOGKYQUMH-CYBMUJFWSA-N 320.820 2.866 30 50 DFEA CC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C2CC2)c(Cl)c1 119524256 VPHXQKYSSYXMIH-MRXNPFEDSA-N 320.776 2.730 30 50 DFEA C=CCN(C)C(=O)N[C@@H](c1ccc(Cl)cc1)c1ccn(C)n1 241316854 LVMCSTLMDSZLAP-HNNXBMFYSA-N 318.808 2.990 30 50 DFEA N#CC[C@@H]1CCCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1 596330834 OBIVGPBLHOAAHH-AWEZNQCLSA-N 321.384 2.859 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@]3(CCCO3)[C@H]2C2CC2)N=N1 1615000555 PYCMCDHPQFZKRO-HZPDHXFCSA-N 301.390 2.512 30 50 DFEA N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1ccccn1 4985779 KVCFQIBANWSCDP-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA C=CCn1cc([C@@H]2CC(=O)Nc3cc4[nH]ncc4cc32)c(C)n1 67654113 AFHBTJPZGSPETE-GFCCVEGCSA-N 307.357 2.728 30 50 DFEA C=C[C@H](C)ONC(=O)N[C@H](c1ccccc1)C1(CO)CCC1 864095747 ZSEUMZRXWVVQJM-DZGCQCFKSA-N 304.390 2.696 30 50 DFEA 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CC1(C)C(c2ccc(F)cc2)=[N+]([O-])[C@]2(CCCC/C2=N\O)N1O 5046855 ZDHSGSNIFGCHCZ-APVMCDBPSA-N 321.352 2.709 30 50 DFEA OCCN1CCCC[C@H]1C/N=C(/O)c1cccc(Cl)c1F 331288636 ARYPGBRXFCSZIJ-NSHDSACASA-N 314.788 2.631 30 50 DFEA N#Cc1cccnc1NCCOC(=O)c1cccc2ccncc12 2325853816 CPQFOXRYIUZIJY-UHFFFAOYSA-N 318.336 2.770 30 50 DFEA CN(Cc1cc(-c2ccncc2)no1)C(=O)c1ccccc1C#N 82106650 KALYJIOVOILRQS-UHFFFAOYSA-N 318.336 2.880 30 50 DFEA CCn1ccnc1[C@@H]1CCCN(C(=O)c2ccccc2C#N)C1 92036759 QYMFCEOITYIDNN-OAHLLOKOSA-N 308.385 2.794 30 50 DFEA Cc1ccc(-c2ccc(C=NNc3nncn3N)o2)cc1Cl 239173956 OZNDODMZFLKYMU-UHFFFAOYSA-N 316.752 2.660 30 50 DFEA Cn1c(NC(=O)c2cccc(Cl)n2)nc2ccc(C#N)cc21 170596011 WKNVIENDPOASEJ-UHFFFAOYSA-N 311.732 2.746 30 50 DFEA C=CCN(c1ccc(C(=O)NCCCCC)cc1)S(C)(=O)=O 4814890 XZRDZKQZSSBJRX-UHFFFAOYSA-N 324.446 2.559 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2csnc2C)cn1 328619170 FPQFHUPNQUVRRT-UONOGXRCSA-N 320.418 2.893 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CC=CCC1)CC2 91289577 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CCC1(CC)CNC(=O)[C@H]1Nc1nc(C)c(C#N)cc1Cl 896673101 GKOVKDXSXOGPKJ-GFCCVEGCSA-N 306.797 2.632 30 50 DFEA Cc1cncnc1C1CCN(C(=O)c2ccccc2C#N)CC1 221329023 ALQYRAIIRAANNX-UHFFFAOYSA-N 306.369 2.677 30 50 DFEA N#Cc1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)c[nH]1 299745336 YBSDYGWUBKAHKX-LRDDRELGSA-N 313.332 2.533 30 50 DFEA C#CCCC1(CCC(=O)N[C@]2(C(=O)O)CCCC(C)(C)C2)N=N1 952876243 IFDNYKHAZFQYRI-MRXNPFEDSA-N 319.405 2.882 30 50 DFEA N#Cc1nccnc1NCCN1CCC[C@H](c2ccccc2)C1 952972808 LYVJZBVOWJVGNC-INIZCTEOSA-N 307.401 2.640 30 50 DFEA COc1cccc(NC2=C(N(C)C)C(=O)c3ccccc3C2=O)c1 4173690 LXTHZIGKJOCKRU-UHFFFAOYSA-N 322.364 2.960 30 50 DFEA N#Cc1cnc(N2CCCCC[C@@H]2C[C@@H](O)c2ccco2)cn1 133511315 OIHFFEJGEVTBPX-HUUCEWRRSA-N 312.373 2.814 30 50 DFEA N#Cc1cnc(N2CCCCC[C@@H]2C[C@H](O)c2ccco2)cn1 133511500 OIHFFEJGEVTBPX-CABCVRRESA-N 312.373 2.814 30 50 DFEA N#CCCN(CCC#N)C(=O)Cc1ccc(Br)cc1 2852779 SQULBUATAWJDRA-UHFFFAOYSA-N 320.190 2.648 30 50 DFEA N#Cc1cc(NS(=O)(=O)C[C@@H]2CCCCO2)ccc1Cl 150839789 PCBUCKBBTXEVJR-LBPRGKRZSA-N 314.794 2.522 30 50 DFEA C=CCCN1CC[C@@H](O)[C@](CCCc2ccccc2)(C(=O)O)C1 2100544609 BDUFUTZMLVUXPR-IEBWSBKVSA-N 317.429 2.723 30 50 DFEA C#CCCC1(CCNS(=O)(=O)c2ccccc2CCC)N=N1 2325900362 VHXSPSZECRYNLH-UHFFFAOYSA-N 319.430 2.883 30 50 DFEA COc1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1 79131 VKDKSAWGLJXLSQ-RYUDHWBXSA-N 313.357 2.835 30 50 DFEA C=CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1OCC 55382992 HDSXZRBVQASOHA-AWEZNQCLSA-N 305.374 2.559 30 50 DFEA N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1ccc2c(c1)OCCO2)c1ccccn1 170645577 HSTQUUJONLIZEY-KFWWJZLASA-N 320.348 2.833 30 50 DFEA COC(=O)C1=C(C)N/C(=C/c2ccc(Cl)cc2Cl)C1=O 2495244 ZZQUDQYWQOOWCR-VZUCSPMQSA-N 312.152 2.954 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(/C(O)=N/[C@@H]3CCC[C@H]3C)C2)n1 328624079 JQUHWYAMZFWRSI-MRVWCRGKSA-N 319.409 2.840 30 50 DFEA COC(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 290925 CIBMXKMYXWTGNM-UHFFFAOYSA-N 307.305 2.848 30 50 DFEA C#CCCC1(CCN2CCC[C@H]2CNC(=O)OC(C)(C)C)N=N1 2325891772 MRRPDBRAUSASLE-AWEZNQCLSA-N 320.437 2.941 30 50 DFEA N#Cc1cc([N+](=O)[O-])cnc1SCC(=O)Nc1ccccc1 285585 WQEJHKMAAKVQIE-UHFFFAOYSA-N 314.326 2.592 30 50 DFEA COc1ccc(CN2CC[C@H](c3nc(C4CC4)no3)C2)cc1C#N 344891582 UITQGTPGMBTTSX-AWEZNQCLSA-N 324.384 2.817 30 50 DFEA CC(C)(C)OC(=O)N1C[C@H](c2ccccc2C#N)[C@@H](C(=O)O)C1 67173492 BHWWHVJMCKAYGA-KGLIPLIRSA-N 316.357 2.593 30 50 DFEA C=CC(=O)NCc1ccc(C(=O)N(C2CC2)C2(C#N)CCC2)cc1 490703333 FRDDTMOPASFDSZ-UHFFFAOYSA-N 323.396 2.540 30 50 DFEA O=C[C@@]12[C@H]3[C@@H]4C=CC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@@H](CC[C@@H]6[C@H]31)O[C@H]2[C@@]45F 254790817 LKMKWKSTOODVSM-JTNXEZAASA-N 312.384 2.631 30 50 DFEA COC[C@H](CNc1cc(C(F)(F)F)c(F)cc1C#N)OC 952883318 ZPQXAOYNKLQWTA-VIFPVBQESA-N 306.259 2.789 30 50 DFEA C#CC(C)(C)N(C)S(=O)(=O)c1ccc(-c2coc(C)n2)cc1 195473192 HHGQGBHVBFQXIE-UHFFFAOYSA-N 318.398 2.682 30 50 DFEA C=CCNC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(OC)cc1 2468815 RNPNCTPTERENTJ-JKSUJKDBSA-N 314.385 2.518 30 50 DFEA N/C(=N\OC(=O)c1ccoc1)c1ccc(Br)cc1 4410799 YIUNEOPVURVELB-UHFFFAOYSA-N 309.119 2.519 30 50 DFEA COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccccc2)cc1 6493624 KFEOJJPLRIQBSW-OAHLLOKOSA-N 309.321 2.561 30 50 DFEA biogenic Cc1c(C(=O)Nc2ccccc2C#N)nnn1-c1ccccc1 6729612 ZYBNLBMOHPRSGX-UHFFFAOYSA-N 303.325 2.700 30 50 DFEA COC[C@@H]1C[C@@H](OC)CN1Cc1ccccc1C(C)(C)C#N 344361563 HFNDHQZHWHJFDZ-JKSUJKDBSA-N 302.418 2.723 30 50 DFEA CSc1nnc(C(F)F)n1/N=C/c1ccc([N+](=O)[O-])cc1 2790079 WKILNJBMCQARSQ-MKMNVTDBSA-N 313.289 2.728 30 50 DFEA Cc1nnc([C@@H]2CC23CCN(c2c(C#N)cccc2C#N)CC3)o1 364977573 BTYRIAIWSUHLPZ-HNNXBMFYSA-N 319.368 2.895 30 50 DFEA N#C[C@@H](NC(=O)Cc1ccc(O)cc1)c1ccccc1Cl 178200750 WYMFOTVVKBWJFR-OAHLLOKOSA-N 300.745 2.969 30 50 DFEA N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]3[C@@H]3[C@@H]5[C@@H]([C@@H]6O[C@@H]6[C@@H]54)[C@H]1[C@@H]32 254309177 MRCSKTQHXVZKJE-AXGUIHEKSA-N 306.409 2.837 30 50 DFEA CC(C)C1=NO[C@@H](C(=O)N[C@@H]2CCCc3cc(C#N)ccc32)C1 1875301799 VOQIHDAYXXWKIG-NVXWUHKLSA-N 311.385 2.853 30 50 DFEA Cc1ccc(N2CCC[C@@H](c3nncn3C3CC3)C2)nc1C#N 302602346 CLDBMFGHNOPYFD-CYBMUJFWSA-N 308.389 2.572 30 50 DFEA C=CCC(=O)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1 12373146 PCYJAFNIZBWRLN-QGZVFWFLSA-N 309.356 2.685 30 50 DFEA O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1cccnc1 620452 OVCQMPLKPZAHFN-UHFFFAOYSA-N 318.288 2.603 30 50 DFEA Cc1nc(N)sc1-c1csc(N/N=C/c2cccnc2)n1 4853089 ZLOHRHUNUWQDDZ-OMCISZLKSA-N 316.415 2.998 30 50 DFEA CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2O)ccc1O 375077 ARIQAEJJNMASGQ-OAHLLOKOSA-N 300.314 2.747 30 50 DFEA CCOc1ccc(S(=O)(=O)N/N=C\c2ccccc2C)cc1 17054627 XWUGOJFCGTXBLI-ATVHPVEESA-N 318.398 2.706 30 50 DFEA CC#CC(=O)N1CCC(CCC(=O)Nc2cccc(C)c2)CC1 12443687 QDSAEIHCHNPYJX-UHFFFAOYSA-N 312.413 2.976 30 50 DFEA C#CCCC1(CCNC(=O)Cc2cccc3ncccc23)N=N1 2325891529 NATZJEFZNUPZOT-UHFFFAOYSA-N 306.369 2.859 30 50 DFEA N#CCc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N 169607 LHFMDQKRTYVJPL-UHFFFAOYSA-N 319.168 2.705 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2cnc(NC(C)C)nc2)C1 92028334 YZYKAMPMFGXZCA-QGZVFWFLSA-N 318.421 2.540 30 50 DFEA CC1(C)OB(c2ccc(-c3cnc(O)s3)cc2)OC1(C)C 1775955232 JFZSIEMRDRESFM-UHFFFAOYSA-N 303.192 2.815 30 50 DFEA N#Cc1ccc(C2(C(=O)N3CCC[C@@H]3[C@H]3CCC[C@@H]3O)CC2)cc1 408463074 FMINGYMFAHSRCT-KURKYZTESA-N 324.424 2.742 30 50 DFEA CN([C@](C)(C#N)C1CC1)S(=O)(=O)c1cccc2cccnc12 194813333 NTAPUFHEJYCSIZ-MRXNPFEDSA-N 315.398 2.548 30 50 DFEA C#CCN1CCC(C(=O)N2CCCC3(CCCCC3)C2)CC1 195530145 PFSWWLCOIFGKNX-UHFFFAOYSA-N 302.462 2.905 30 50 DFEA C=CC[C@H](C(=O)N(C)[C@@H]1CC[S@@](=N)(=O)C1)c1ccccc1 1615606120 RYEKRYKYZWLUKG-LRAJWGHMSA-N 306.431 2.624 30 50 DFEA N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 12377440 BQOZGVUGFRSHPA-UHFFFAOYSA-N 316.364 2.606 30 50 DFEA biogenic,in-vitro CCN(CC(=O)O)C1CC(/N=C(/O)Cc2ccccc2Cl)C1 328642516 RBWGXPWGUXTCFG-UHFFFAOYSA-N 324.808 2.777 30 50 DFEA C=CCOC(=O)COc1ccc2c(CCC)cc(=O)oc2c1 2905789 CVKHUFFUBOSEHB-UHFFFAOYSA-N 302.326 2.854 30 50 DFEA C=CCC[C@H](NC[C@H](c1cnn(C)c1)N(C)C)c1ccco1 225605428 UINGYWGGKYFSSI-JKSUJKDBSA-N 302.422 2.913 30 50 DFEA CCOC(=O)C1=C(Nc2ccc(Cl)c(Cl)c2)OCC1=O 248870 IVTDYCQAIZSVGQ-UHFFFAOYSA-N 316.140 2.779 30 50 DFEA CN(C[C@H]1CCc2nccn2C1)c1ncc(C#N)cc1Cl 328627301 MPIUVAJQVQLBQI-LLVKDONJSA-N 301.781 2.502 30 50 DFEA C#CCCCCCOC(=O)/C(=C\c1cccs1)NC(C)=O 864088130 ZFYJKGSIXYHSGM-NTCAYCPXSA-N 305.399 2.962 30 50 DFEA O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CO1 1875373085 TWUFURSXMGEAOA-MAUKXSAKSA-N 306.365 2.815 30 50 DFEA COc1nc2ccccc2cc1-c1cnc2c(C#N)cnn2c1 1875244445 KRJPIOOQHXRTLJ-UHFFFAOYSA-N 301.309 2.825 30 50 DFEA CN(C)C1(C/N=C(/O)c2coc(C3CCOCC3)n2)CCCC1 329959122 NAYLRUUGRXKNLN-UHFFFAOYSA-N 321.421 2.748 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@H](c3nc(C4CC4)no3)C1)CCC2 333391378 CYEZJJPNQXBUST-ZDUSSCGKSA-N 321.384 2.696 30 50 DFEA C#CCCC1(CCC(=O)NCCn2ccc3cccnc32)N=N1 2325886439 YDPJXPIZCMJNFZ-UHFFFAOYSA-N 309.373 2.508 30 50 DFEA Cc1ncc2c(n1)[C@@]1(CCCN(c3cccc(C#N)n3)C1)CC2 2356145943 YFEAISKPAXUXKO-SFHVURJKSA-N 305.385 2.536 30 50 DFEA C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(O)c1O 328599191 QLHNRRHXECFXNH-UHFFFAOYSA-N 308.337 2.798 30 50 DFEA Cc1[nH]nc(C(C)C)c1/C(O)=N/CCn1cnnc1C(C)C 330547938 WDTJKFGRSOOKIL-UHFFFAOYSA-N 304.398 2.561 30 50 DFEA N#CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 44122803 OVTWEVRRSICTEX-INIZCTEOSA-N 324.336 2.721 30 50 DFEA C#CCOc1ccccc1NC(=O)N1CC[C@@H](C)[C@H](OC)C1 252496605 PMXFPZXFCBJYOP-CZUORRHYSA-N 302.374 2.587 30 50 DFEA CC1(C)Oc2ccsc2[C@H](NCc2ccc(C#N)cc2)[C@H]1O 585085578 FNIKLTBNBOWSIM-GOEBONIOSA-N 314.410 2.983 30 50 DFEA CC[C@@H](CC#N)NC(=O)C1(N(C)C(=O)OC(C)(C)C)CCC1 585123650 UONSUGZUGVHLBV-LBPRGKRZSA-N 309.410 2.584 30 50 DFEA C[C@@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1 190016453 UQOOQTRULZDDFY-HNNXBMFYSA-N 300.402 2.748 30 50 DFEA C=C(C)CNC(=O)[C@H]1CCC(=O)N(CCCc2ccccc2)C1 11932987 ZPNZUUYJMFLRTA-KRWDZBQOSA-N 314.429 2.550 30 50 DFEA Cc1noc(-c2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1 110289385 PUZWGRNAVDGWDC-UHFFFAOYSA-N 305.297 2.564 30 50 DFEA C=CCN[C@@H]1CCc2c(sc3ncn(CCCC)c(=O)c23)C1 23213971 YUMDJMONDFBYBL-GFCCVEGCSA-N 317.458 2.891 30 50 DFEA N#Cc1cnn2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc12 2766494 ATWCLBXGLVZNAV-UHFFFAOYSA-N 314.251 2.934 30 50 DFEA CCc1nc(CN2CC[C@H](n3ccc(N=C(C)O)n3)C2)cs1 328618297 DNZBOWUKNQFBAV-ZDUSSCGKSA-N 319.434 2.957 30 50 DFEA Cc1nn(C)c(C)c1[C@H](C)/C(O)=N/[C@@H]1c2ccccc2C[C@@H]1O 328899061 YONLLBVFPIEYQI-GLZQIGESSA-N 313.401 2.755 30 50 DFEA CCc1ccc(S(=O)(=O)N/N=C\c2ccc(C)s2)cc1 17031824 BOOVESMOUATILA-GDNBJRDFSA-N 308.428 2.931 30 50 DFEA N#Cc1ccncc1N1C[C@H](c2n[nH]c(C3CC3)n2)[C@@H](C2CC2)C1 685940993 NDZMGOCAIJFQCV-CABCVRRESA-N 320.400 2.579 30 50 DFEA CN(C)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 136497 BROYTAFMUNFGBQ-CAPFRKAQSA-N 308.429 2.909 30 50 DFEA COc1ccccc1-c1nnc(S)n1/N=C/c1ccco1 5911694 FNOATLQBOUVXOX-OQLLNIDSSA-N 300.343 2.718 30 50 DFEA C/C(=C\C(=O)Nc1sc2c(c1C#N)CCCCC2)C(=O)O 5516736 XKZQZXOSPBLZKK-VQHVLOKHSA-N 304.371 2.858 30 50 DFEA Cc1nc(C)n(C[C@H]2CCCN(c3c(C#N)cccc3C#N)C2)n1 302413579 HKRYEJYJYAXUDE-HNNXBMFYSA-N 320.400 2.555 30 50 DFEA CC1(C)OB(c2ccccc2N2CCCCC2=O)OC1(C)C 170006372 ISXTVNARRJDSHA-UHFFFAOYSA-N 301.195 2.503 30 50 DFEA Cc1snc(S(=O)(=O)Cc2cccc(Cl)c2)c1C#N 1399891 XMJFZFCOFXEYII-UHFFFAOYSA-N 312.803 2.951 30 50 DFEA C=CCn1c(CNC(=O)c2cccc(Cl)c2)n[nH]c1=S 6073556 CEGDFYPKKNCXRE-UHFFFAOYSA-N 308.794 2.710 30 50 DFEA Cc1nsc(NC(=O)N2CCC(OC3CCC3)CC2)c1C#N 333945489 SXJOOPBZXGQCGU-UHFFFAOYSA-N 320.418 2.889 30 50 DFEA N#Cc1ccccc1-c1ccc(C(=O)N[C@H]2CC[C@@H](N)C2)cc1 426544315 FOEJSHXHPTXCQJ-SJORKVTESA-N 305.381 2.835 30 50 DFEA N#CCN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2 230007611 MRISYLBZBSYKTO-JCGIZDLHSA-N 314.385 2.607 30 50 DFEA CCC#CCN1CCC[C@H](CNC(=O)c2cc(C)nc(C)c2)C1 822523012 CJHWBXSQCHEVCR-QGZVFWFLSA-N 313.445 2.554 30 50 DFEA C=CCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1 169296473 GBIRATXNFQZFIA-UHFFFAOYSA-N 309.778 2.961 30 50 DFEA N#Cc1ccc(Br)cc1N1C[C@H]2CC[C@@H](O)[C@H]2C1 712279379 DQCYXCJIESILGV-SCDSUCTJSA-N 307.191 2.528 30 50 DFEA C/C(Nc1ccccc1)=C1/C(=O)N[C@H](Cc2ccccc2)C1=O 100095150 KWSXUGYAGMSUTN-UDLNKVAWSA-N 306.365 2.683 30 50 DFEA in-vitro CCCCCNC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170004629 SMLOOKIVUDOVPA-UHFFFAOYSA-N 317.238 2.906 30 50 DFEA Cc1noc([C@@H]2CC[C@H](C/N=C(/O)C3[C@@H]4CCCC[C@@H]34)O2)n1 330194014 YWDWYZGLPKHPNQ-LPWJVIDDSA-N 305.378 2.991 30 50 DFEA CCO/C=C(\C(=O)OCC)C(=O)c1cc(F)c(F)cc1F 34422201 KQKDPROKNKSZOD-CLFYSBASSA-N 302.248 2.770 30 50 DFEA CCn1c(NC(=O)c2cccnc2OC)nc2cc(C#N)ccc21 131994127 NOMAHMMWEIFDOV-UHFFFAOYSA-N 321.340 2.584 30 50 DFEA COc1ccccc1C=NN1CCN(Cc2ccccc2)CC1 239165137 NNHGAOHCBSGGOY-UHFFFAOYSA-N 309.413 2.847 30 50 DFEA COc1cc(CN(C)[C@H]2CCO[C@@H]2c2cccnc2)ccc1C#N 299744781 PWEMZZFBROFJGY-PKOBYXMFSA-N 323.396 2.924 30 50 DFEA CC#CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC(C)(C)C1 870807480 CXWWKUHSFUCNQK-CYBMUJFWSA-N 308.422 2.552 30 50 DFEA N#Cc1ccc(F)c(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c1 1361602395 FKZFAPLIVCZURN-ZDUSSCGKSA-N 323.327 2.689 30 50 DFEA CC(C)N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1 4460056 BAALPOGJZHVSAR-UHFFFAOYSA-N 302.399 2.820 30 50 DFEA CC(=O)NCc1ccc([C@@H]2CCCN2c2nc(C)ccc2C#N)o1 241897410 TYNFKUCTPGKMDE-INIZCTEOSA-N 324.384 2.832 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)COc2cccc(C)c2C)c1 4906820 RZUDXROJFGILIX-UHFFFAOYSA-N 312.369 2.854 30 50 DFEA COc1ccccc1N1CCN(c2cc(C#N)cc(C)n2)CC1 323642204 GZHLYKVFZWOYOB-UHFFFAOYSA-N 308.385 2.597 30 50 DFEA CC(C)(C)c1cc(-c2cccc(OCCO)c2)c(C#N)c(N)n1 71575273 UWAXPYFSPGHELA-UHFFFAOYSA-N 311.385 2.871 30 50 DFEA Cn1cc(CN2CCCN(c3ccc(F)cc3)CC2)cc1C#N 72158288 CNXVGBJYCSJLQE-UHFFFAOYSA-N 312.392 2.748 30 50 DFEA C/C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)=N\O 100022512 MUJBXBDSNZJSNY-UIMCMNAESA-N 310.353 2.661 30 50 DFEA C=CCNc1ncnc2sc(C(=O)N3CCCC3)c(C)c12 14990800 USNQCOFGAQANGF-UHFFFAOYSA-N 302.403 2.834 30 50 DFEA C=CCn1c(=N)n(C[C@H](O)COc2ccccc2)c2ccccc21 19732846 MYTKFYQGGVKTQT-HNNXBMFYSA-N 323.396 2.548 30 50 DFEA N#Cc1cnn2c(O)cc(CSC3=Nc4ccccc4C3)nc12 118606003 WCCKLLOEQUBBKN-UHFFFAOYSA-N 321.365 2.826 30 50 DFEA COc1ncc(-c2cc(-c3cccc(F)c3)nc(N)c2C#N)cn1 67804752 LVCVRYDEQLAALU-UHFFFAOYSA-N 321.315 2.807 30 50 DFEA Cc1ccc2oc(N3CCN(c4cccc(C#N)n4)CC3)nc2c1 122833559 WUONMQBVQOFCNI-UHFFFAOYSA-N 319.368 2.730 30 50 DFEA Cc1c(F)cccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)N1 71747561 ADTHOFUSJIWSQM-IINYFYTJSA-N 308.360 2.999 30 50 DFEA N#Cc1ccc(C(=O)N2CC[C@H](C(F)(F)F)C(F)(F)C2)cn1 1875370306 JSXUQGLKSJCLAX-JTQLQIEISA-N 319.233 2.613 30 50 DFEA C=CCNC(=O)N(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O 225682153 PAVCXENAKFDITO-CHWSQXEVSA-N 315.200 2.779 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(C#N)c(F)c1 345786255 CGOGDGOWLVNLMM-KBAYOESNSA-N 318.392 2.713 30 50 DFEA COCc1cccc(C/C(O)=N/[C@H]2CN(c3ccccc3)C2=O)c1 328587792 IASVSLRFQPVXDU-KRWDZBQOSA-N 324.380 2.747 30 50 DFEA N=C(O)[C@H]1CCCN(C(O)=Nc2cnc3c(c2)CCCC3)C1 328949425 HFDRXFWDWGTBGV-LBPRGKRZSA-N 302.378 2.753 30 50 DFEA N#Cc1ccccc1N1CCC[C@@H](Nc2ncccc2C#N)C1 363638795 LBPSPHKNSWKOEX-MRXNPFEDSA-N 303.369 2.906 30 50 DFEA COC(=O)CN(CC#N)C(=O)c1ccc(C(C)C)c(Cl)c1 189389773 SKJFLDQEOYCUMA-UHFFFAOYSA-N 308.765 2.602 30 50 DFEA CC(C)c1ccc(C#N)c(N2C[C@H](O)[C@H](Cc3ccncc3)C2)n1 1704300812 ZWMYMDYLFNULFJ-AEFFLSMTSA-N 322.412 2.511 30 50 DFEA CS(=O)(=O)OCc1nc(-c2ccccc2Cl)cs1 166382549 WISYFJYKVHWOLE-UHFFFAOYSA-N 303.792 2.940 30 50 DFEA Cc1cc(N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(C#N)c(C)n1 229901457 OOJDNZURKMZMQY-YOEHRIQHSA-N 324.428 2.550 30 50 DFEA N#C[C@H](C(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1 35240292 AJUGWGGXFDHBCU-IBGZPJMESA-N 319.408 2.685 30 50 DFEA COc1ccccc1[C@H](NC(=O)[C@H]1CO1)c1ccccc1Cl 1875372599 JDADTXQQMLMZRT-HZPDHXFCSA-N 317.772 2.953 30 50 DFEA CCN(Cc1cccc(F)c1)C(=O)Cn1c(C#N)nc(C)c1C 585118120 CPKIACBHTJGOSP-UHFFFAOYSA-N 314.364 2.559 30 50 DFEA N#Cc1c2n(c3c(=O)n(Cc4ccccc4)cnc13)CCCCC2 208547 WMIINPDAMHGSMR-UHFFFAOYSA-N 318.380 2.844 30 50 DFEA CN(C)c1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 439521 ZAGXTJWYWMLZBV-CQSZACIVSA-N 312.413 2.999 30 50 DFEA C=CCNc1ccccc1C(=O)N(C)C[C@H]1CCCCN1C 55131526 CKTYEEPGPYWMQM-OAHLLOKOSA-N 301.434 2.841 30 50 DFEA Cc1nccc(N/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)n1 328635732 UYMKCHYABPCYGL-GDBMZVCRSA-N 312.373 2.889 30 50 DFEA COc1ccc(C(=O)C(/C=N/N)=N/Nc2cc(C)cc(C)c2)cc1 5379009 PYTZXZUYGUHTNC-URBIQPSMSA-N 324.384 2.907 30 50 DFEA O/C(=N/C[C@@H]1CCCN1c1cccnn1)c1cccc2c1CCC2 329618186 SUWBHEPOQJBHPK-HNNXBMFYSA-N 322.412 2.939 30 50 DFEA N/C(Cc1ccccc1Cl)=N\OCCO[C@H]1CCCCO1 192838046 PEYOELVIGKQREF-HNNXBMFYSA-N 312.797 2.715 30 50 DFEA COc1ccccc1-c1nc(C#N)c(N2C[C@H](C)O[C@H](C)C2)o1 16383504 LJGHCBHLKKCPSN-TXEJJXNPSA-N 313.357 2.835 30 50 DFEA C#CC[C@@H](CO)NCc1cc(Cl)cc(Br)c1 895964944 QKJBFGFQEZPRJT-LBPRGKRZSA-N 302.599 2.576 30 50 DFEA C#CCCC1(CCC(=O)Nc2cn(CC(F)(F)F)cn2)N=N1 2325892976 XZPJKJYDTWASSI-UHFFFAOYSA-N 313.283 2.740 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F 523564 UXBLGCGXRGKAES-GFCCVEGCSA-N 318.329 2.771 30 50 DFEA CC1(C)OB(c2ccc(N3CCC(F)CC3)cc2)OC1(C)C 170018595 UKVGVMPEEAEFES-UHFFFAOYSA-N 305.202 2.924 30 50 DFEA CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)[C@@H](C)OCC1CC1 328629591 OZYRDABWVMWQSM-XBFCOCLRSA-N 307.394 2.505 30 50 DFEA C#CCCC1(CCC(=O)N2CCC([C@H]3CCCO3)CC2)N=N1 952880313 FKSJOJQQQOYXMH-OAHLLOKOSA-N 303.406 2.760 30 50 DFEA N#Cc1cc2cccnc2nc1N1CCC[C@H]1[C@@H]1CCCOC1 596285098 HIFWZGCVWJFVPH-ZBFHGGJFSA-N 308.385 2.897 30 50 DFEA N#Cc1cncc(N2CCO[C@H](c3ccc(Cl)cc3)C2)n1 420584127 KSWCVODDCKASEG-AWEZNQCLSA-N 300.749 2.580 30 50 DFEA CNC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(Br)cc1C#N 390833816 NLQOVRGEGAGSTB-YPMHNXCESA-N 322.206 2.647 30 50 DFEA C[C@H](NC[C@H](CO)Cc1ccoc1)c1ccc(C#N)c(F)c1 883275924 COKQELYBGACEQE-GXTWGEPZSA-N 302.349 2.792 30 50 DFEA CCCCCCCNS(=O)(=O)c1ccc(NC(C)=O)cc1 2053110 FFTZQNZHLWXQJV-UHFFFAOYSA-N 312.435 2.894 30 50 DFEA C=CCn1nnnc1SCC(=O)Nc1ccc(C(C)C)cc1 8020399 WYYSLXHHECBUOM-UHFFFAOYSA-N 317.418 2.713 30 50 DFEA C#CCOc1ccc(NC(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)cc1 230101870 DJLJZZHBLAHHNG-BBWFWOEESA-N 314.385 2.778 30 50 DFEA Cc1cscc1N=C(O)N(C)C[C@H]1CCn2ccnc2C1 328625935 LEHCKQPGJFMZNI-LBPRGKRZSA-N 304.419 2.993 30 50 DFEA N#Cc1ccc(N2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)cn1 340080671 SQIFWKVYDHWKLU-BBRMVZONSA-N 301.296 2.544 30 50 DFEA C[C@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257345742 HLMXXXIMYKQBGB-XDTKVKNJSA-N 304.430 2.850 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)CN2CCC(C)CC2)N=N1 952882493 RGUVOMPAZNMJTB-OAHLLOKOSA-N 304.438 2.579 30 50 DFEA C[C@@H](C#N)CNc1ncc(Cl)cc1I 952995640 SKNYDTNVXJOUPM-LURJTMIESA-N 321.549 2.911 30 50 DFEA COc1ccc(/C=N/S(=O)(=O)c2ccc(C)cc2)c(OC)c1 232031 ZLGWEWVVSRSMLZ-GZTJUZNOSA-N 319.382 2.820 30 50 DFEA N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCCC2 83561 XXURZILITLKWSP-UHFFFAOYSA-N 303.431 2.923 30 50 DFEA C=C(C)CN(CC)CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC 4725274 SRVILNBMKAAKLP-UHFFFAOYSA-N 321.377 2.830 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)c1ccc2[nH]nnc2c1 55326205 WRYORTCNRQQLNK-UHFFFAOYSA-N 322.368 2.795 30 50 DFEA Cc1nccc(N=C(O)[C@H]2CCO[C@@H]2c2c(C)nn(C)c2C)n1 328609817 FWXQCHHULVCXJJ-WFASDCNBSA-N 315.377 2.501 30 50 DFEA COC(=O)C1=C(N)c2c(F)cccc2[C@]1(C#N)c1cccs1 1401245 WMGQPJAQWWVHQO-MRXNPFEDSA-N 314.341 2.553 30 50 DFEA C[C@H](CC#N)NC(=O)c1ccc(-c2noc(C(F)F)n2)cc1 282940328 DKEQVXNYQPQLQL-MRVPVSSYSA-N 306.272 2.706 30 50 DFEA Cc1noc(C)c1/C(O)=N/[C@H]1CCc2cnn(C(C)C)c2C1 329729275 CWAFWNATSQZTTP-ZDUSSCGKSA-N 302.378 2.931 30 50 DFEA CCO[C@@H]1C[C@H](NCc2ccc(F)c(C#N)c2)C12CCOCC2 286086039 KIOLJPYDTPCSAV-DLBZAZTESA-N 318.392 2.761 30 50 DFEA Cc1noc([C@@H]2CCCCN2Cc2cc(C#CCO)cs2)n1 828644631 OTVAMSQOABXDEM-HNNXBMFYSA-N 317.414 2.511 30 50 DFEA N#CCCCS(=O)(=O)Cc1csc(Cc2ccccc2)n1 190908793 QYCQNYSCYPZCFO-UHFFFAOYSA-N 320.439 2.952 30 50 DFEA CCc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1 86593 YDZLZJCFNZGPJR-WOJGMQOQSA-N 308.389 2.834 30 50 DFEA CC(C)c1cc(C(=O)N=c2cc[nH]cc2C#N)nn1C(C)(C)C 330645006 GEOYYRTYFOJIKD-UHFFFAOYSA-N 311.389 2.702 30 50 DFEA N#Cc1cccc([C@@H]2CN(Cc3c(F)cncc3F)CCO2)c1 930133595 AHLALIYQBWDEBL-KRWDZBQOSA-N 315.323 2.805 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H]3[C@@H]2CCCN3CC)N=N1 2325892954 WOJVWUAVCWJQIF-CVEARBPZSA-N 316.449 2.817 30 50 DFEA C=CCc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12 356278 GXVIMWFTLXPACR-UHFFFAOYSA-N 320.348 2.847 30 50 DFEA C=CCOc1ccc(CNCC2CCNCC2)cc1OCC 16578468 WKAXEVQJGRDTDZ-UHFFFAOYSA-N 304.434 2.739 30 50 DFEA C[C@H](Oc1ccc(Br)cc1)/C(O)=N/c1ncn[nH]1 18221752 QOCSERUSKLYUIN-ZETCQYMHSA-N 311.139 2.623 30 50 DFEA N#Cc1ccc(C[C@@H]2CC[C@H](CN3CCSCC3)O2)cc1 72423043 WETUSUDLBVQGTI-DLBZAZTESA-N 302.443 2.697 30 50 DFEA CC[C@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)n1cccn1 91769435 BPVZVZZRYYZFOZ-QGZVFWFLSA-N 322.412 2.918 30 50 DFEA CC[C@@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@H]1CCOC1 195558194 KPUYHISBGMTWJC-FUHWJXTLSA-N 324.428 2.863 30 50 DFEA C[C@H](Oc1ccc2c(c1)CCC2)C(=O)NCc1cncc(C#N)c1 1363594444 QKDKTMOVOLLMBU-ZDUSSCGKSA-N 321.380 2.526 30 50 DFEA Cc1cc(C)c(C#N)c(N[C@H]2CCCN(C(=O)c3ccco3)C2)n1 1506405138 CGDRRQBSJOEHJY-AWEZNQCLSA-N 324.384 2.880 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)CN(C)CC3)N=N1 2325886383 UTSKEWHFNNLMPV-UHFFFAOYSA-N 310.401 2.969 30 50 DFEA C#CC[C@@H]1C(=O)N([C@H]2CCOC(C)(C)C2)N=C1c1ccccc1 101116035 GWJGDWLEGMQVMT-HOTGVXAUSA-N 310.397 2.830 30 50 DFEA CC1(C)OB(c2cnc(Cl)c(OC3CCC3)c2)OC1(C)C 242437297 BXDPZXHFVYVLCQ-UHFFFAOYSA-N 309.602 2.966 30 50 DFEA CC(=O)NCc1ccc([C@H]2CCCN2c2ccc(C)c(C#N)n2)o1 373635052 QIJOJEAWNHODFE-MRXNPFEDSA-N 324.384 2.832 30 50 DFEA CC1(C)[C@H](C#Cc2ccccc2)[N@@]1N1C(=O)c2ccccc2C1=O 2038970079 SWNZXVBVWGHHMQ-HTAPYJJXSA-N 316.360 2.712 30 50 DFEA C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(OC)cc1 1926456 GLCSGWBYPLTBRA-UHFFFAOYSA-N 324.380 2.792 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c(F)cccc1Cl 4845240 DLPDDVJSLCAGSD-CYBMUJFWSA-N 324.739 2.836 30 50 DFEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCCCCC1)C2 67849959 YDSXYLMCSYQKOX-CYBMUJFWSA-N 303.406 2.501 30 50 DFEA CCc1nc(C/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)cs1 328638900 WSMJHUXJRKTIKT-BXUZGUMPSA-N 320.418 2.673 30 50 DFEA COc1cnc(N=C(O)N2CC=C(C(F)(F)F)CC2)s1 330736150 WYSWCADJGXXZSZ-UHFFFAOYSA-N 307.297 2.892 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CC13CCC3)CC2 91914908 NPWZQDCTKKANDV-HNNXBMFYSA-N 316.445 2.594 30 50 DFEA CCN(Cc1cnn(CC)c1)C(=O)Nc1ccc(C#N)cc1F 299789270 YPLVIBQJHSSOIK-UHFFFAOYSA-N 315.352 2.968 30 50 DFEA C[C@@H](c1ccccc1)N1CCC(Nc2nccnc2C#N)CC1 301308714 DDLVBMISHNUVBO-AWEZNQCLSA-N 307.401 2.986 30 50 DFEA Cc1cc2c(N3CCc4c(CC#N)cccc4C3)nccn2n1 599195651 TXUILDSCIDJZDK-UHFFFAOYSA-N 303.369 2.667 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 5073047 LKWUAIOZWJLDLT-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA N#C[C@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=O)c23)C1 16361948 RUFJQEXXGRLMDO-KRWDZBQOSA-N 307.378 2.935 30 50 DFEA COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1OC 6827981 MFIUFOFXZNSIIF-GQCTYLIASA-N 306.749 2.987 30 50 DFEA Cc1nnc(N2CCC(CCCn3ccnc3)CC2)c(C#N)c1C 611932080 DNVWEJJGWLZOCV-UHFFFAOYSA-N 324.432 2.858 30 50 DFEA C=C(C)CN(C)C(=O)NC1CCN([C@H](C)c2ccncc2)CC1 181592514 MPKJHDUWFONEQS-OAHLLOKOSA-N 316.449 2.825 30 50 DFEA CN(C)c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 244734328 NDLLJTDAVBBONE-UHFFFAOYSA-N 322.456 2.904 30 50 DFEA Cc1noc([C@@H]2CC[C@H](CNc3ccc(Cl)c(C#N)n3)O2)n1 275523372 YFIWVLMGIYIVDA-SKDRFNHKSA-N 319.752 2.630 30 50 DFEA Cc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 5069033 QDWGDMKNDADRSF-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA N#Cc1cc(Br)c(N)c(I)c1 15443855 ZXCXPHSSIDEPDP-UHFFFAOYSA-N 322.931 2.508 30 50 DFEA CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1 2885288 ARFGRAMJYMBZTN-UHFFFAOYSA-N 313.382 2.676 30 50 DFEA aggregator Cc1ccc(C2=[N+]([O-])[C@@]3(CCCCC/C3=N\O)N(O)C2(C)C)o1 13154501 LNZWGXVWXZVQRJ-YKBBIGDRSA-N 321.377 2.861 30 50 DFEA O=C1OC[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1 169797615 PHNKFQLUMVJFOV-REOHCLBHSA-N 306.080 2.990 30 50 DFEA Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@H](C#N)c1ccc(F)cc1F 225576602 QECXVBGZZROAHO-RMLUDKJBSA-N 318.327 2.789 30 50 DFEA Cc1c(CNC2[C@H]3CCC[C@H]2CN(C2CC2)C3)cc(C#N)n1C 253417274 CUEMLDAMAABNAM-GJZGRUSLSA-N 312.461 2.558 30 50 DFEA OC(=Nc1nnc2n1CCCC2)[C@H]1C[C@@]12CCOc1ccccc12 329336184 LPIOWKOUSBPYPH-FZKQIMNGSA-N 324.384 2.943 30 50 DFEA CC(C)CC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1 404990792 BTPKZRYQJGVSGA-UHFFFAOYSA-N 303.211 2.970 30 50 DFEA Cc1nnc([C@]23CCC[C@H]2CN(c2nccc(C)c2C#N)C3)o1 912380541 AAFJVGYVDNMICF-GUYCJALGSA-N 309.373 2.511 30 50 DFEA C[C@@]1(CN2CCO[C@@H](c3cccc(C#N)c3)C2)CCCCO1 1414123179 ZTOCXYZDTXBVFX-MSOLQXFVSA-N 300.402 2.891 30 50 DFEA N#Cc1cc(F)ccc1NC(=O)N1CC[C@H](CN2CCCC2)C1 153446453 OLRZXVSPNUGZNR-CYBMUJFWSA-N 316.380 2.647 30 50 DFEA Cc1cc([N+](=O)[O-])nn1Cc1cc(C#N)ccc1Br 193876193 QFGHRNLGTWJZFE-UHFFFAOYSA-N 321.134 2.782 30 50 DFEA C=CCCC(=O)N1C[C@H](Cc2ccnc3ccccc23)[C@@H](O)C1 1616081141 PVYMLBIBDDXKHF-YJBOKZPZSA-N 310.397 2.563 30 50 DFEA COc1ccc2c(c1OC)C1=CC(=O)CC[C@@]13CCN(C)[C@@H]3C2 19864836 NTBUZVDJIPAXSX-VQIMIIECSA-N 313.397 2.697 30 50 DFEA N#Cc1cccc(I)c1Br 203450907 NCLLERKBEKFBPX-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA Cc1noc([C@H]2CCN(c3ncc(Cl)c(C)c3C#N)C2)n1 408033287 KBCDVIWKAUJQIJ-JTQLQIEISA-N 303.753 2.600 30 50 DFEA N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 1390027 GENRWUKLIIBDEV-UHFFFAOYSA-N 309.344 2.660 30 50 DFEA C[C@H]1CCC[C@@H](C)[C@@H]1NS(=O)(=O)c1ccc(F)c(C#N)c1 253427069 VLRFTCPGBRYEEJ-HBYGRHMLSA-N 310.394 2.800 30 50 DFEA Cc1cnc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2C)s1 328613824 UGQARJTWDCTJJF-FZMZJTMJSA-N 320.418 2.728 30 50 DFEA N#CC1(c2ccc(C(=O)N3CCC[C@@H]3Cn3ccnc3)cc2)CC1 180540399 UWDNPRUDEMRDCU-QGZVFWFLSA-N 320.396 2.743 30 50 DFEA N#Cc1ccc(N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)cc1Cl 408171489 KDZZOUQUNSTGQN-BMFZPTHFSA-N 306.793 2.578 30 50 DFEA Cc1c(CN(Cc2ccncc2)C[C@H]2CCCO2)cc(C#N)n1C 1506413585 JSHIMXMNCUMTMR-LJQANCHMSA-N 324.428 2.781 30 50 DFEA CCCCCCCC(=O)N1CCC[C@@H](CS(C)(=O)=O)C1 408526019 SKPSVKWTZYBFSP-CQSZACIVSA-N 303.468 2.630 30 50 DFEA C=CC[C@H]1C=CC[C@H](CC=C)N1S(=O)(=O)c1cn(C)c(C)n1 1616095757 HNLIGQYPHPGRRT-GJZGRUSLSA-N 321.446 2.569 30 50 DFEA C#CCCC1(CCC(=O)Nc2nc3c(s2)CCCC3=O)N=N1 2325892966 XEGPZQVBKYBIGX-UHFFFAOYSA-N 316.386 2.956 30 50 DFEA C=CCOC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 2479786 CNBWWKJVUNNQCX-UHFFFAOYSA-N 314.337 2.698 30 50 DFEA COc1ccc2c(ccc[n+]2CC(=O)c2cccc([N+](=O)[O-])c2)c1 2532647 YJDXNKGWDGNEIA-UHFFFAOYSA-N 323.328 2.927 30 50 DFEA Cc1sc2c(c1C)C(=O)NC1=C(c3ccccc3)C(=O)CN12 4838340 BJCCFRNKEWWGML-UHFFFAOYSA-N 310.378 2.866 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3ccnc(C4CC4)n3)C2)n1 328609547 DVICHIBDHUXLEJ-ZDUSSCGKSA-N 312.377 2.610 30 50 DFEA COc1ccc(C#N)cc1CN1CC[C@](CO)(c2ccccc2)C1 365798238 JNTJVXZOLUQTOO-FQEVSTJZSA-N 322.408 2.703 30 50 DFEA O=S(=O)(/N=C(\O)Nc1ccc(F)cc1)c1cccs1 71772492 RUAYSHDBKYSSCN-UHFFFAOYSA-N 300.336 2.602 30 50 DFEA C#C[C@@H](Cc1ccccc1)OC(=O)c1cccc(-n2ccnc2)n1 195574035 XFYBKGXANMINDW-INIZCTEOSA-N 317.348 2.669 30 50 DFEA Cc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)o1 1299738 SVPVTWOUABFZRC-CXUHLZMHSA-N 314.370 2.929 30 50 DFEA COc1c(Cl)cc(Cl)cc1/C=N/N=C1/NC(=O)CS1 15685041 NZAGMZGVRODOOY-LNKIKWGQSA-N 318.185 2.555 30 50 DFEA COc1ccc2c(c1)CCC[C@H]2N/C(O)=N/[C@@H]1CCO[C@@H]1C 330180228 FUWPAWDHKMJPLD-HFBAOOFYSA-N 304.390 2.754 30 50 DFEA Cc1nccn1-c1ccc(NC(=O)c2csc(C#N)c2)cn1 1141730797 NYQFZJNZMIOHHL-UHFFFAOYSA-N 309.354 2.761 30 50 DFEA C#Cc1cccc(N(C(=O)[C@@H]2CCCc3nncn32)C(C)C)c1 2325776382 GPRWKKCAYGNNEA-INIZCTEOSA-N 308.385 2.578 30 50 DFEA COc1ccccc1-c1nc(C#N)c(N2C[C@H](C)O[C@@H](C)C2)o1 1049993 LJGHCBHLKKCPSN-RYUDHWBXSA-N 313.357 2.835 30 50 DFEA CC(C)(C)c1csc(CNC(=O)c2ccc(C#N)nc2)n1 115371533 CXMAPJXQHIBAJH-UHFFFAOYSA-N 300.387 2.637 30 50 DFEA N#Cc1cc(C(=O)N2CC[C@H](Cc3ccncc3)C2)ccc1F 375212315 SPZUWTKJKVWTNO-CQSZACIVSA-N 309.344 2.797 30 50 DFEA CC1(C)OB(c2cc(F)ccc2OC[C@H]2CCCO2)OC1(C)C 382623725 IIXPRQJPLAQXTI-CYBMUJFWSA-N 322.185 2.683 30 50 DFEA C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1cccc(F)c1 239274908 AWVORNMBFSSLOK-QYDQDYAYSA-N 324.315 2.800 30 50 DFEA Cn1cc(C[N@@]2C[C@H]2COc2c(C#N)ccc3ccccc23)cn1 1875378341 AHXBJCRJOHSPSZ-SBUREZEXSA-N 318.380 2.708 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H]2CCN(c3ccccc3)C2)N=N1 952882856 YNNHMFUNFMIIAS-MRXNPFEDSA-N 324.428 2.985 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1CNc1c(F)cc(C#N)cc1F 278648924 DMGXCQYGLBTKHW-MEDUHNTESA-N 318.327 2.760 30 50 DFEA C#Cc1cccc(N(Cc2ccncc2)C(=O)c2cnsn2)c1 193548133 TWGRKZFLSRHUTA-UHFFFAOYSA-N 320.377 2.761 30 50 DFEA O=C1OC[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1 169797616 PHNKFQLUMVJFOV-UWTATZPHSA-N 306.080 2.990 30 50 DFEA CCOC(=O)c1ccc(NC(=S)N2CCC[C@@H](C#N)C2)cc1 1443953 HDXWFQQVRHLVBA-LBPRGKRZSA-N 317.414 2.796 30 50 DFEA C#CCCCCC(=O)N(Cc1ccccn1)C[C@@H]1CCCO1 55090774 SCHVLBZPYLIIFE-KRWDZBQOSA-N 300.402 2.783 30 50 DFEA C=CCn1cc(CN(C)[C@@H](COC)c2ccccn2)c(C)n1 55243350 BMGFYPBJJOWPMJ-KRWDZBQOSA-N 300.406 2.592 30 50 DFEA COc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)nc1Cl 169794029 YPSHJHYPCDOZHG-UHFFFAOYSA-N 303.982 2.696 30 50 DFEA C[C@H](NS(=O)(=O)c1ccccc1C#N)[C@@H]1C[C@H]2CC[C@H]1C2 225364472 LEURYXHHTBLNQU-ABHRYQDASA-N 304.415 2.661 30 50 DFEA C[C@@H](C#N)CN(C)c1nc(N(C)C[C@@H](C)C#N)c2ccccc2n1 271651069 RZVXRIMXILUTRB-KBPBESRZSA-N 322.416 2.822 30 50 DFEA CCOc1ccc(C#N)cc1NC(=O)[C@H]1CCn2c(cnc2C)C1 291406284 BVPYGPQOGREXEY-AWEZNQCLSA-N 324.384 2.663 30 50 DFEA CN(C)c1ccc(-c2cn(Cc3ccccc3C#N)nn2)cc1 2325839878 HTGAXCLQAYTCRX-UHFFFAOYSA-N 303.369 2.931 30 50 DFEA C[C@@H]1CN(CCCCNc2nccc(C#N)c2Cl)C[C@@H](C)O1 225652749 BVXMCMSARVZRHG-CHWSQXEVSA-N 322.840 2.908 30 50 DFEA O=C1C=CC(=O)C(/C(=C/Nc2ccc(Cl)cc2)[N+](=O)[O-])=C1 109668852 FRGLXLPCEZPURU-JYRVWZFOSA-N 304.689 2.504 30 50 DFEA C[C@@H]1CCN(C(=O)C#C[C@H]2CCOC2)[C@H]1c1cccc(F)c1 328589839 JQLARYLFMZFJTJ-QWQRMKEZSA-N 301.361 2.775 30 50 DFEA COc1cc(/C=C/C(=O)C2(O)CCCCC2)cc(OC)c1OC 1424389 MTJBWWIJQZJPOV-BQYQJAHWSA-N 320.385 2.990 30 50 DFEA C#CCCC1(CCC(=O)N2CCO[C@H](c3ccco3)C2)N=N1 888096007 GSLUWJUQADKDKP-AWEZNQCLSA-N 301.346 2.535 30 50 DFEA N#Cc1cc(CN2CCC(OC[C@@H]3CCOC3)CC2)ccc1F 131992467 HMNMGKKYGTUVSZ-OAHLLOKOSA-N 318.392 2.715 30 50 DFEA C#CCCC1(CCOC(=O)c2cc(F)cc([N+](=O)[O-])c2)N=N1 2325900109 LCPNPZOQDJOPNX-UHFFFAOYSA-N 305.265 2.856 30 50 DFEA COc1ccc(OC)c(/C=C/C(=O)c2c(C)cc(C)[nH]c2=O)c1 4727973 CTKQLECNPNVLCA-FNORWQNLSA-N 313.353 2.905 30 50 DFEA Cc1ccc(C#N)c(Oc2ccccc2CN2CCOCC2)n1 67954748 FFBMYGRIABNKPA-UHFFFAOYSA-N 309.369 2.886 30 50 DFEA CC[C@H](C)OCC(=O)N1C[C@H](/N=C(/C)O)CC[C@@H]1C(F)(F)F 328591136 KXHAOAZRRRATSY-MVWJERBFSA-N 324.343 2.700 30 50 DFEA CN(C)c1noc([C@H]2CCCN(c3cccc(F)c3C#N)C2)n1 253432197 JDIORAFETSZSFG-NSHDSACASA-N 315.352 2.530 30 50 DFEA CN(Cc1cnc2ccccc2n1)Cc1cc(C#CCO)cs1 828644548 CQKOEKSLTHWHAQ-UHFFFAOYSA-N 323.421 2.667 30 50 DFEA N#C[C@@H](c1ccccc1)N1CCC[C@H](c2nnc3n2CCC3)C1 408523693 MLEAWWJUUQBHHZ-HOTGVXAUSA-N 307.401 2.669 30 50 DFEA N#CCc1ccc(NS(=O)(=O)Cc2ccccc2F)cc1 16578191 HLJAQJPGZOVAKU-UHFFFAOYSA-N 304.346 2.834 30 50 DFEA Cc1ccc(CN2CCN(/N=C\c3ccc(O)cc3)CC2)cc1 19773047 MIWQHVREJZUFBT-ZHZULCJRSA-N 309.413 2.852 30 50 DFEA CC(=O)NCc1ccc([C@H]2CCCN2c2nccc(C)c2C#N)o1 364096782 NJIXZNPBKJYVSS-MRXNPFEDSA-N 324.384 2.832 30 50 DFEA C#CCCC1(CCC(=O)NCc2c(C3CCC3)cnn2C)N=N1 2325886280 BUFRBLISPWBXMJ-UHFFFAOYSA-N 313.405 2.660 30 50 DFEA C#CCCC1(CCC(=O)N(Cc2cncs2)C2CC2)N=N1 2325900340 UQNAGQKTPKLXGL-UHFFFAOYSA-N 302.403 2.990 30 50 DFEA Cn1c(SCC#N)nnc1-c1cc(Br)cs1 2788760 HTKMSBKTLNMCSM-UHFFFAOYSA-N 315.221 2.922 30 50 DFEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1 4947916 GQIVASLYJABIKA-RIYZIHGNSA-N 302.246 2.655 30 50 DFEA N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1ccncc1 4978724 RLYUELHKPZANPW-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA C[C@@H]1CCN(C(=O)C#C[C@@H]2CCOC2)[C@H]1c1cccc(F)c1 328589836 JQLARYLFMZFJTJ-HBUWYVDXSA-N 301.361 2.775 30 50 DFEA CCN(CC(=O)O)C1CC(/N=C(/O)Cc2cc(C)ccc2C)C1 328642462 RBLNESYJTNYMJV-UHFFFAOYSA-N 318.417 2.740 30 50 DFEA CC[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@@H]2c2ccccc2)[C@]31C#N 229842213 KMIWLYIHGYEEEC-BENORSOKSA-N 320.352 2.735 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4[C@@H]5C[C@@H]5[C@H]5[C@@H]4[C@@H]3[C@@H]52)cc1 257355450 ASKHFMAANFNHMR-IVGBDCIYSA-N 316.422 2.847 30 50 DFEA CCn1cc([C@H]2CN(c3c(F)cc(C#N)cc3F)CCO2)cn1 276792032 PPTRIPNPHAFVNJ-OAHLLOKOSA-N 318.327 2.631 30 50 DFEA N#Cc1ccc(C(F)(F)F)nc1NCc1cc2n(n1)CCCO2 599103607 VAMRTLWWTPBVMS-UHFFFAOYSA-N 323.278 2.563 30 50 DFEA C=CCN[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 18078007 BUASNCXCKLONHX-KRWDZBQOSA-N 322.364 2.886 30 50 DFEA C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc3c(c2)OCCO3)C1 116804123 RDGMMDBDRUUXRD-SJCJKPOMSA-N 300.358 2.660 30 50 DFEA COc1ccccc1-c1nc(C#N)c(N2C[C@@H](C)O[C@H](C)C2)o1 1049991 LJGHCBHLKKCPSN-VXGBXAGGSA-N 313.357 2.835 30 50 DFEA C=CCn1cc(-c2cc(-c3ccccn3)nc(N)c2C#N)cn1 67604632 WWOGYEMXSUFENH-UHFFFAOYSA-N 302.341 2.647 30 50 DFEA C#CCOc1ccccc1NC(=O)N1CC[C@H](C)[C@@H](OC)C1 252496603 PMXFPZXFCBJYOP-BBRMVZONSA-N 302.374 2.587 30 50 DFEA N#CCc1ccccc1S(=O)(=O)N[C@@H]1CCCc2occc21 619571956 GUOUMPATCUQTHO-CQSZACIVSA-N 316.382 2.702 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2COc3cc(F)cc(F)c32)N=N1 952879563 FNEOJSLOUOUCQL-LBPRGKRZSA-N 319.311 2.870 30 50 DFEA Cc1cccc([C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)c1C 170613766 GDWQVOOJTGKHKX-MRXNPFEDSA-N 305.337 2.973 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(CC(C)C)nc(N)n1 1506402994 QQGHLBOCNTUEKR-UKRRQHHQSA-N 314.433 2.993 30 50 DFEA Cc1ccc(Cl)c(OCC(=O)N(C)c2oc(C)nc2C#N)c1 1615614838 RNSDWKZOXBPJAF-UHFFFAOYSA-N 319.748 2.858 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(F)cc1 17994319 XPMWFCWPIHZRPD-OAHLLOKOSA-N 312.300 2.710 30 50 DFEA CCOC(=O)c1sc(N/N=C/c2ccc(O)cc2)nc1C 4038842 BCYRWBFBAGDLIB-OVCLIPMQSA-N 305.359 2.780 30 50 DFEA C#CCCC1(CCC(=O)N(C)Cc2cnn(CC)c2C)N=N1 2325886349 PXEQYLFJBNTYGA-UHFFFAOYSA-N 301.394 2.526 30 50 DFEA N/C(=N\O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 43827995 RONARYRUCGZETQ-UHFFFAOYSA-N 322.718 2.717 30 50 DFEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)C(C)C 217886196 ZFJUBAQMIFFIMH-GFCCVEGCSA-N 302.326 2.713 30 50 DFEA biogenic Cn1nccc1[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C#N 225578484 RPDMXZYBTWKFEH-MRXNPFEDSA-N 311.345 2.932 30 50 DFEA Cc1cc([C@H]2CCCN(c3ccc([N+](=O)[O-])c(C#N)c3)C2)[nH]n1 282142211 AZANUTQMVBPNOB-LBPRGKRZSA-N 311.345 2.882 30 50 DFEA Cc1ccc(CC2(O)CCN(C[C@H](C#N)CCC#N)CC2)cc1 365549565 BEHPSRIMOTUMGZ-SFHVURJKSA-N 311.429 2.808 30 50 DFEA Cc1nnc(N2CC[C@@H](n3ncc4ccccc43)C2)c(C#N)c1C 371581761 SGCDQMBWQLLMDL-OAHLLOKOSA-N 318.384 2.766 30 50 DFEA C[C@@H](CO)CN(Cc1ccccc1)C(=O)c1cccc(C#N)c1 55054415 WGEQUSPXMCNCAK-OAHLLOKOSA-N 308.381 2.829 30 50 DFEA Cc1nccn1C[C@@H]1CCCN1Cc1cn2ccccc2c1C#N 178334749 DLPINERDXGVZCT-KRWDZBQOSA-N 319.412 2.981 30 50 DFEA O=[S@@+]1(O)CC[C@@H](NC(=S)SCc2cccc(F)c2)C1 334158103 PZGOHBHELLRPIC-LLVKDONJSA-P 320.456 2.678 30 50 DFEA Cc1c[nH]c(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1C#N 1775987633 LHXZKTPCEMNWGM-LBPRGKRZSA-N 318.377 2.533 30 50 DFEA COc1ccc(OC)c(/C=N/NC(=S)NC2CCCCC2)c1 116688 KCZJROJNKZSULH-GZTJUZNOSA-N 321.446 2.835 30 50 DFEA N#Cc1cc(I)cc(Br)c1N 15443817 AYRJXZYYZBVKFU-UHFFFAOYSA-N 322.931 2.508 30 50 DFEA N#Cc1c(NCc2cc(F)ccc2OC(F)F)n[nH]c1C1CC1 594943309 BRDSGKRTVRNWAZ-UHFFFAOYSA-N 322.290 3.511 30 50 DFEA C#CCCC1(CCC(=O)Nc2nc3ccc(O)nc3s2)N=N1 2325891145 SWLSQAPCBGZICM-UHFFFAOYSA-N 315.358 2.691 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cccc(O)c1 22309237 RUOOPLOUUAYNPY-AWEZNQCLSA-N 302.399 2.554 30 50 DFEA in-vivo Cc1c([C@H]2OCC[C@@H]2/C(O)=N/[C@@H](C)c2nccs2)cnn1C 328613161 QXNLTMPMNIWVQU-GAFUQQFSSA-N 320.418 2.980 30 50 DFEA Cc1ccc(C#N)c(N2CCC[C@](CO)(c3ccccc3)C2)n1 374588270 VPARSRFVZBHONE-IBGZPJMESA-N 307.397 2.792 30 50 DFEA N#Cc1cncc(N2CC3(CCOCC3)[C@H]2c2ccccc2)n1 333672654 NKGDGFJHGDWLHH-QGZVFWFLSA-N 306.369 2.706 30 50 DFEA C=CC[C@]1(CO)CCCN(Cc2cc(OC)c(OC)cc2F)C1 91974323 GEEOTHDYGSBHAP-SFHVURJKSA-N 323.408 2.994 30 50 DFEA CC1(C)OB(c2cc(C(=O)N3CCCCC3)cs2)OC1(C)C 261494370 VWAQRNUVSGWKPM-UHFFFAOYSA-N 321.251 2.673 30 50 DFEA CC(C)(C)c1oc(C(N)=O)cc1CN1CCC[C@@](C)(C#N)C1 670453928 LPXPEQGUNBVAFM-KRWDZBQOSA-N 303.406 2.802 30 50 DFEA CC(C)C1=NO[C@H](C(=O)N[C@H]2CCCc3cc(C#N)ccc32)C1 1875301800 VOQIHDAYXXWKIG-RDJZCZTQSA-N 311.385 2.853 30 50 DFEA COC(=O)C1=C(C)N/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 4094613 BRYUXRDPZLKVFQ-IZZDOVSWSA-N 312.152 2.954 30 50 DFEA C[C@@H](CCC#N)Sc1nc2ccccc2c(=O)n1CCCO 252481848 CTUVACXCWUVLIL-LBPRGKRZSA-N 317.414 2.563 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](C)c2ncc3ccccn23)N=N1 2325900048 JAOHAZGZRNYFHV-CYBMUJFWSA-N 309.373 2.867 30 50 DFEA N#Cc1ccc(-c2nc(N)nc(NCc3ccccc3)n2)cc1 32576517 WTJBSTSHZQLYHT-UHFFFAOYSA-N 302.341 2.605 30 50 DFEA COC(OC)c1ccc(C#N)c(=O)n1Cc1ccc(Cl)cc1 169352 GFWZOCQOJBWVQN-UHFFFAOYSA-N 318.760 2.713 30 50 DFEA Cn1nncc1/C(O)=N/[C@H]1CC=C(c2ccc(F)cc2)CC1 328633562 BAAHKKOTUARBMZ-AWEZNQCLSA-N 300.337 2.895 30 50 DFEA N#Cc1ccccc1N1CCC[C@H](Nc2ncccc2C#N)C1 363638794 LBPSPHKNSWKOEX-INIZCTEOSA-N 303.369 2.906 30 50 DFEA Cn1ccnc1-c1nccn1-c1ccc(N2CCCC2)c(C#N)c1 72429731 AGKHQMLZLIWBDN-UHFFFAOYSA-N 318.384 2.745 30 50 DFEA CC#CCNC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 170604254 DMSCVNUENXFMTK-UHFFFAOYSA-N 311.341 2.985 30 50 DFEA N#Cc1ccc(N2CCC(OC[C@@H]3CCOC3)CC2)c(F)c1 302111927 BCFUDCHGEJMYIX-CQSZACIVSA-N 304.365 2.719 30 50 DFEA C=CCS(=O)(=O)N1CCC[C@H](CCc2cccc(OC)c2)C1 12463491 BVRVAASUNRCOFM-MRXNPFEDSA-N 323.458 2.856 30 50 DFEA C=CCN1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)CC1 13323255 WEHAAUBUQDNXLA-CQSZACIVSA-N 322.836 2.746 30 50 DFEA CCCCOC[C@@H]1C[C@@H](CC#CCN2CCCCC2)C(=O)O1 1844063 QQCMENZGCLCHOB-SJORKVTESA-N 307.434 2.614 30 50 DFEA biogenic N#Cc1c(F)cccc1[C@](C#N)(c1ccccc1)N1CCOCC1 20405201 MQMNMKMSUWPVTL-IBGZPJMESA-N 321.355 2.797 30 50 DFEA C#CCCCCC(=O)N(Cc1ccccn1)C[C@H]1CCCO1 55090777 SCHVLBZPYLIIFE-QGZVFWFLSA-N 300.402 2.783 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3ccc(C#N)cc3)C2)n1 328616380 BNRVUOYDJCICAR-INIZCTEOSA-N 309.373 2.810 30 50 DFEA CC1(C)[C@H](C#N)[C@]1(C#N)C(=O)N[C@@H]1CCOC2(CCCCC2)C1 888099874 ZRGBLUYPTPDEBU-QWQRMKEZSA-N 315.417 2.674 30 50 DFEA CC(C)C1=NO[C@@H](C(=O)N[C@H]2CCCc3cc(C#N)ccc32)C1 1875301798 VOQIHDAYXXWKIG-DOTOQJQBSA-N 311.385 2.853 30 50 DFEA CCOC(=O)[C@@H]1CCCN(CCCOc2ccc(C#N)cc2)C1 6703787 AESJBTKAGMGRMF-MRXNPFEDSA-N 316.401 2.602 30 50 DFEA Cc1noc([C@@H]2CCN(/C(O)=N/[C@@H](C)c3ncc(C)s3)C2)n1 329062398 NWJIUIXNFMLLMQ-GXSJLCMTSA-N 321.406 2.607 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@H](O)c3ccccc3C1)CCC2 368222368 QJVGACHCOVWPLM-SFHVURJKSA-N 305.381 2.886 30 50 DFEA Cn1cccc1C(=O)N1CCC(Nc2ccccc2C#N)CC1 585131136 MPVODNLIPXBEFV-UHFFFAOYSA-N 308.385 2.613 30 50 DFEA C#CCN(C(=O)c1cc(Cl)c2c(c1)OCCCO2)C1CC1 491650560 ACRACEZGQDICAB-UHFFFAOYSA-N 305.761 2.739 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)NCc2cccc(F)c2)C1 92081474 BMMKSOFSEOMGOT-KRWDZBQOSA-N 306.381 2.686 30 50 DFEA C[C@@]1(CS(=O)(=O)Oc2cccc(C#N)c2)CC1(Cl)Cl 585114798 ABBDQOQIPLATFJ-NSHDSACASA-N 320.197 2.851 30 50 DFEA C=CCN(Cc1cccc(-c2nn[nH]n2)c1)C(=O)/C=C(\C)C1CC1 1609056293 BYJNTYGRWADOBU-JLHYYAGUSA-N 323.400 2.738 30 50 DFEA Cc1cc(C)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 12681250 ULOBBDPUQZSUTI-UHFFFAOYSA-N 306.413 2.892 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/Cc1cscn1 328614585 AKZKMPQORLLXJC-DGCLKSJQSA-N 306.391 2.594 30 50 DFEA C[C@](C#N)(NC(=O)CN1CCC[C@]2(CC=CCC2)C1)C1CC1 230148025 WZXLPWQZTWHDFC-QZTJIDSGSA-N 301.434 2.617 30 50 DFEA Cn1c([C@H]2CCCN2C/C(O)=N/C2CC2)nc2c1CCCC2 328633170 LURMWJAQWZJOOC-OAHLLOKOSA-N 302.422 2.555 30 50 DFEA C=C(C)C[C@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2ccccn2)C1 364138595 JXHLHKJMDCPGOL-LSDHHAIUSA-N 315.417 2.861 30 50 DFEA C=C(C)C[C@@H](C)C(=O)NCC1(N2CCCCC2)CCOCC1 183844892 AGWGAHVSQCFUSZ-MRXNPFEDSA-N 308.466 2.740 30 50 DFEA CC[C@@H](CNc1nc(C(C)C)ccc1C#N)N1CCOCC1 534675685 ZGAOXXCDQNKZFF-HNNXBMFYSA-N 302.422 2.599 30 50 DFEA CCn1cc(/C=C2/CCc3oc(C(=O)O)c(C)c3C2=O)cn1 170625472 JCPMDPUHXGTNIU-WDZFZDKYSA-N 300.314 2.715 30 50 DFEA N#Cc1cccc(-c2nccn2-c2ccc3c(c2)C(=O)NCC3)c1 1772806537 BBJVZFIFNPLXES-UHFFFAOYSA-N 314.348 2.697 30 50 DFEA COc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1O 1477295 WZLYPFKJBWPMCE-XMHGGMMESA-N 311.385 2.557 30 50 DFEA N#Cc1ccc(F)c(NC(=O)CSC[C@H]2CCCCO2)c1 585125341 OQJABIGWSOKTEJ-GFCCVEGCSA-N 308.378 2.938 30 50 DFEA CN(C)c1ccc([C@H]2CCCN2c2ccc(C#N)cc2F)nn1 591614710 VFZISZHJDIADTD-MRXNPFEDSA-N 311.364 2.895 30 50 DFEA C#CCCC1(CCNC(=O)C2(N)CC3(CCCCC3)C2)N=N1 2325901037 REXHIPJKVDNIAY-UHFFFAOYSA-N 302.422 2.510 30 50 DFEA C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(CC)cc1 4113511 RNFXMLZWJNRRBY-OAHLLOKOSA-N 300.358 2.606 30 50 DFEA C=C(C)COc1ccccc1CNCC(=O)Nc1nccs1 65502924 LFVOEDVPMVRUFV-UHFFFAOYSA-N 317.414 2.826 30 50 DFEA C=C/C(O)=N/[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 328597143 DWJDQIYRILULOX-LLVKDONJSA-N 312.291 2.949 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/[C@H]1COc2ccccc21 328628511 NTIXGDATNPVJHF-DVOMOZLQSA-N 313.357 2.588 30 50 DFEA CCOC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 3257639 XZCXOZHXSNSXCU-SECBINFHSA-N 302.208 2.784 30 50 DFEA COc1ccc(-c2nc(-c3ccccn3)nc(O)c2C#N)cc1 4002682 MUZLSCFLLAGLPF-UHFFFAOYSA-N 304.309 2.791 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@]3(CCCO3)[C@@H]2C2CC2)N=N1 1615000554 PYCMCDHPQFZKRO-HOTGVXAUSA-N 301.390 2.512 30 50 DFEA CC[C@H]1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1 2737457 YTXCOFDSTCZBBT-VIFPVBQESA-N 306.387 2.938 30 50 DFEA COC[C@@](C)(C#N)NC(=O)c1ccc(F)cc1C(F)(F)F 134167146 XQQVAXHYYDNBEF-GFCCVEGCSA-N 304.243 2.503 30 50 DFEA Cc1cc(C/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2C(C)C)on1 328604488 KEOWPFQNWSHGKC-ZFWWWQNUSA-N 318.377 2.995 30 50 DFEA O/C(=N/[C@@H]1CCCc2c[nH]nc21)N1CCC[C@H](C(F)(F)F)C1 329352144 XLUDRAIDWGOKOJ-WDEREUQCSA-N 316.327 2.975 30 50 DFEA O=C[C@@]12[C@H]3[C@@H]4C=CC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@H]6[C@H]31)O[C@H]2[C@@]45F 254790819 LKMKWKSTOODVSM-JUCHHWKQSA-N 312.384 2.631 30 50 DFEA Cc1c(N/C=C2/CCCCC2=O)c(=O)n(-c2ccccc2)n1C 17751424 JCJHNFGSXCRRJR-OWBHPGMISA-N 311.385 2.923 30 50 DFEA C=CCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 4372654 FJTAYRJKFFUXDO-GHRIWEEISA-N 316.382 2.564 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3cccs3)C2)n1 328613553 SHTSKTOGNKDJOF-NSHDSACASA-N 304.375 2.640 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1CCCC[C@@H]1C1CCOCC1 2325810467 MKZAEEDZJGVUTG-MRXNPFEDSA-N 302.374 2.881 30 50 DFEA CCOc1cc(C#N)ccc1OCC(=O)N1CCc2ccccc21 4853386 DDXRPVGORYWQBG-UHFFFAOYSA-N 322.364 2.925 30 50 DFEA C=CCN(C)C(=O)c1coc(COc2ccc(OC)cc2)n1 67754717 WGKNCVUQQGRDHD-UHFFFAOYSA-N 302.330 2.520 30 50 DFEA CCc1cnc(C)nc1N1CCN(c2ccccc2C#N)CC1 65508773 BJEQCQNONPFIDT-UHFFFAOYSA-N 307.401 2.546 30 50 DFEA Cc1nnc(N2C[C@H](c3ccccc3)O[C@H](C)C2)c(C#N)c1C 229478478 BZHKXDSIMFBDMC-SJKOYZFVSA-N 308.385 2.932 30 50 DFEA N#Cc1ccc(F)c(CN[C@@H](C(=O)NC2CC2)c2ccccc2)c1 174265644 LKQSTQNHLZSXHL-GOSISDBHSA-N 323.371 2.807 30 50 DFEA N#Cc1cnc2ccccc2c1N1CCN(C(=O)CC2CC2)CC1 299487733 HJZQBVSKOBZJPO-UHFFFAOYSA-N 320.396 2.555 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H]2CCC3(CCCC3)O2)N=N1 952879534 FIOFPBAWVIODSM-CQSZACIVSA-N 303.406 2.950 30 50 DFEA N#CC1(c2nc(-c3ccncc3-n3cccn3)no2)CCCC1 1775998110 RZYGIKOMDAFMJG-UHFFFAOYSA-N 306.329 2.653 30 50 DFEA Cc1cccc(/C=N/Nc2nnc(-c3ccccc3)c(O)n2)c1 15923601 CVVMGGDLCRBXPV-WOJGMQOQSA-N 305.341 2.999 30 50 DFEA Clc1ccc(Cl)c(OCC#CCN2CCOCC2)c1 16622426 IAVOCFHPRMGVHZ-UHFFFAOYSA-N 300.185 2.708 30 50 DFEA CCc1nnc([C@]23CCC[C@H]2CN(c2cc(C)ncc2C#N)C3)o1 912368954 NNNMHBBXHRVPJJ-KSSFIOAISA-N 323.400 2.765 30 50 DFEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCNCC1 48846 RFAWMRAGVSOYNK-UHFFFAOYSA-N 319.412 2.640 30 50 DFEA Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/C2Cc3ccccc3C2)cn1 328618529 DUVNERPWXOTGLP-DLBZAZTESA-N 311.385 2.622 30 50 DFEA N#Cc1cccnc1N[C@@H]1COCC[C@@H]1Oc1cccc(F)c1 219395924 SGQBNCPSQPEMAD-CVEARBPZSA-N 313.332 2.741 30 50 DFEA CN1C[C@@H](c2cccc(O)c2)OC1=C1C(=O)c2ccccc2C1=O 252498945 RRPBQWGQSXADTA-HNNXBMFYSA-N 321.332 2.686 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H]2[C@@H]2CCCOC2)N=N1 952883414 ZKIAIBLTZYGRRP-HUUCEWRRSA-N 303.406 2.760 30 50 DFEA C#CCCC1(CCC(=O)NCCn2cnc3ccccc32)N=N1 952880012 CUXMVVRIIHJHLO-UHFFFAOYSA-N 309.373 2.508 30 50 DFEA CN(Cc1cnccn1)C[C@H]1CC[C@@H](Cc2ccc(C#N)cc2)O1 952854441 OHCAXDFSKOUOGM-RBUKOAKNSA-N 322.412 2.570 30 50 DFEA N#Cc1cc(F)ccc1N1CCC[C@@H](OC(=O)c2cocn2)C1 170608675 HCLQPSSYCFOZSG-CYBMUJFWSA-N 315.304 2.511 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccccc3C)C2)n1 328611764 MQIVKIKKQCWNGL-AWEZNQCLSA-N 312.373 2.887 30 50 DFEA C=CCNC(=O)c1ccccc1NC(=O)c1cccc(OC)c1 2838701 UPJLGYXISOLHTA-UHFFFAOYSA-N 310.353 2.863 30 50 DFEA CC1(C)C(=O)Nc2cc(C(=O)NC3(C#N)CCCCC3)ccc21 293549213 YVXRVEMELYWDFL-UHFFFAOYSA-N 311.385 2.873 30 50 DFEA N#Cc1ccsc1C(=O)N[C@H]1CCCO[C@@H]1c1ccncc1 299744593 TUFJPYKRQQEIBI-UONOGXRCSA-N 313.382 2.665 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](C)N(C)c2ccccc2)N=N1 952880750 IRWNMVGJMRSMCP-HNNXBMFYSA-N 312.417 2.983 30 50 DFEA CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1O 285012 HJRLRUXMOJPATO-QGZVFWFLSA-N 308.337 2.746 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)COc2ccccc2Cl)c1 4725396 GLWCYEWXRUMPHW-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCC[C@@H]1[C@@H]1COCC[C@@H]1O 225631493 KKHXPZVIOOHKJR-BBWFWOEESA-N 320.820 2.573 30 50 DFEA C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N(C)CC1(CO)CCOCC1)C2 67726619 GCWMZCCBHCZLSD-KXBFYZLASA-N 321.461 2.616 30 50 DFEA N#Cc1ccnc(N[C@@H]2COCC[C@@H]2Oc2ccc(F)cc2)c1 218069224 LPLKDWRWNBSVGL-CVEARBPZSA-N 313.332 2.741 30 50 DFEA C[C@H](NCC1CCN(c2ccccc2C#N)CC1)c1nccn1C 362255051 JJKHIAKPTOYXCC-HNNXBMFYSA-N 323.444 2.859 30 50 DFEA N#Cc1cc2c(nc1N1CC[C@@H]3C[C@@H](O)CC[C@@H]3C1)CCCC2 450817813 YOXVZGXJBGXAFF-UNEWFSDZSA-N 311.429 2.819 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@H](C(F)(F)F)OC[C@@H]2C)N=N1 952880024 CVTTVXIIHCNUKI-WDEREUQCSA-N 317.311 2.520 30 50 DFEA CC1(C)CN(c2ccnc(C#N)n2)[C@@H]1c1nccn1CC1CC1 952895974 ZDBHYSWDERENCX-OAHLLOKOSA-N 308.389 2.542 30 50 DFEA C=CCOc1ccc(C(=O)NC[C@@H]2C[C@H](C)O[C@@H]2C)cc1OC 408521223 MOKVKHYZBOOFLN-GUTXKFCHSA-N 319.401 2.803 30 50 DFEA N#Cc1cccc([C@H]2CN(Cc3ccc(CO)cc3)CCO2)c1 360671948 MMEIGIQPSRECME-LJQANCHMSA-N 308.381 2.624 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3ccc(Cl)cn3)C2)n1 328613748 UAAILCWUYYUNNG-LBPRGKRZSA-N 305.769 2.991 30 50 DFEA C/N=C(/O)[C@@H](Cc1ccccc1)NC[C@H]1CCO[C@@H]1C(C)C 328623408 JCBAKJCUUBCPES-BRWVUGGUSA-N 304.434 2.835 30 50 DFEA CCO[C@H]1C[C@@H](NCc2ccc(F)c(C#N)c2)C12CCOCC2 286086045 KIOLJPYDTPCSAV-SJORKVTESA-N 318.392 2.761 30 50 DFEA C#CC(C)(C)OC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)OCC(=C)Cl 239046373 FPSHTZYXFHJOHF-FQUUOJAGSA-N 322.788 2.675 30 50 DFEA CC(C)c1ccc(C#N)c(NCC(C)(C)N2CCN(C)CC2)n1 826786506 BAUUKBUWEOEEMY-UHFFFAOYSA-N 315.465 2.515 30 50 DFEA C#CCCCCC(=O)OCc1nc2ccc(C(=O)OC)cc2[nH]1 585135956 KJTUDZZPUSSJJW-UHFFFAOYSA-N 314.341 2.586 30 50 DFEA CC/N=C(/NC[C@@H]1CCO[C@@H]1c1ccccc1)N[C@@H]1C[C@H]1C 225294314 GEUIBOLVMCDNGJ-XLNGHYISSA-N 301.434 2.728 30 50 DFEA CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1 13114115 KUIJNBRJGPMTNB-RQZCQDPDSA-N 316.365 2.724 30 50 DFEA N#Cc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H](C3)C2)c(Cl)c1 826777063 ZRAWUHDQFJEKOR-TXEJJXNPSA-N 310.806 2.632 30 50 DFEA COc1cc2c(c(OC)c1OC)CN([C@H]1CC[C@@H](C#N)C1)CC2 2325803865 HGSPIVFRGWPUTN-OCCSQVGLSA-N 316.401 2.763 30 50 DFEA N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2 547483 AOMCRLDHQBEALM-UHFFFAOYSA-N 313.382 2.897 30 50 DFEA CC[C@@H]1CCC[C@H](/N=C(/O)N[C@H]2CCO[C@@H]2c2nccn2C)C1 328618933 FGADOXOUVPYQQN-QPSCCSFWSA-N 320.437 2.723 30 50 DFEA N#Cc1cccc(-c2ccc(C(=O)NC[C@H]3CCCO3)cc2)n1 426423745 RNDJATMLPMRWGK-MRXNPFEDSA-N 307.353 2.529 30 50 DFEA N#CCc1ccccc1S(=O)(=O)N[C@H]1CCCc2occc21 619571955 GUOUMPATCUQTHO-AWEZNQCLSA-N 316.382 2.702 30 50 DFEA C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@H]2c1ccc(F)cc1 245238412 NLOLBHQOIWEONU-BYLNDYCFSA-N 324.315 2.800 30 50 DFEA O=C([C@H]1CO1)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 1875373026 RYQRYRLYTMSXAF-YPMHNXCESA-N 303.255 2.501 30 50 DFEA N#Cc1cccnc1NS(=O)(=O)c1cccc2ccccc12 170600124 ZTJKXDVAZZHODT-UHFFFAOYSA-N 309.350 2.907 30 50 DFEA C=CCN1CC(=O)N([C@H]2CCC[C@@H]2c2ccc(F)cc2)C1=O 170614018 SVPBZHGMFKZBFT-CABCVRRESA-N 302.349 2.912 30 50 DFEA CCCCCN(C(=O)C(=O)Nc1ccc(C#N)cc1)C(C)C 193971152 MYYFTUKMIMTDHT-UHFFFAOYSA-N 301.390 2.924 30 50 DFEA CN(C)[C@H](CNc1ccnc(N)c1C#N)c1c(F)cccc1F 1615550139 LEJRSIWOCRZQLK-CQSZACIVSA-N 317.343 2.528 30 50 DFEA O=C(O)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl 47320 RYMQSHYSHAMFEG-NGYBGAFCSA-N 316.704 2.772 30 50 DFEA CC1(C)CC(=O)CC(C)(C)N1OC(=O)c1ccc([N+](=O)[O-])cc1 465764 ITUQVSRBNFNAOJ-UHFFFAOYSA-N 320.345 2.889 30 50 DFEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2O 257358901 XBDIPICFPCBNBB-LUMNHQOCSA-N 302.414 2.626 30 50 DFEA C=CCN1C(=O)N[C@H]2C[C@@]1(Cn1cccn1)Oc1ccc(C)cc12 1875319740 PLHNITVKYOQRTM-YJBOKZPZSA-N 324.384 2.623 30 50 DFEA CCOC(=O)c1c(NC(=O)CC)sc2c1CCC/C2=N/O 15636983 GRRCAZAOLAQAPI-SXGWCWSVSA-N 310.375 2.788 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(/C(O)=N/[C@H]3C=CCCC3)C2)n1 328620957 HMEPXVWHCAFSAH-UONOGXRCSA-N 317.393 2.761 30 50 DFEA CCNC(=O)c1ccc(CNc2cnc(C#N)c(Cl)c2)cc1 2325824787 QBNQMDHVBOIINT-UHFFFAOYSA-N 314.776 2.968 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCCc3nc(C)ncc32)N=N1 2325885766 LAWGICNCGFHSMN-HNNXBMFYSA-N 311.389 2.634 30 50 DFEA C#CCCC1(CCNC(=O)c2cnc([C@@H]3CCCO3)s2)N=N1 2325887425 QAFBTFOOIRIXIY-NSHDSACASA-N 318.402 2.690 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H]3[C@@H]2CCCN3CC)N=N1 2325892955 WOJVWUAVCWJQIF-HOTGVXAUSA-N 316.449 2.817 30 50 DFEA OC1([C@@](O)(C#CCN2CCCCC2)c2ccccc2)CCCC1 3683892 SBPVPPAJDUYBAV-HXUWFJFHSA-N 313.441 2.669 30 50 DFEA C#C[C@H](NC(=O)NCc1nccn1CCc1ccccc1)C(C)C 225592675 KWYGXIYTZSLTFT-KRWDZBQOSA-N 324.428 2.583 30 50 DFEA C=C(Br)CN1CCCN(C(=O)OC(C)(C)C)CC1 66322871 HYRAYLBNBJUOEX-UHFFFAOYSA-N 319.243 2.838 30 50 DFEA CC(C)Cn1ncc(N=C(O)N2CCC(=O)[C@@H](C)C2)c1C1CC1 329291077 QRSDEXFWVZQCOC-LBPRGKRZSA-N 318.421 2.873 30 50 DFEA CN(C)C(=O)c1ccc(Oc2cc(C#N)ccc2[N+](=O)[O-])cc1 302230065 YDWMHWRIIBHDRR-UHFFFAOYSA-N 311.297 2.961 30 50 DFEA CC1(C)COB(c2cc(F)ccc2NC(=O)OC(C)(C)C)OC1 169808927 NDJMNNBHOSICOK-UHFFFAOYSA-N 323.173 2.941 30 50 DFEA in-vitro N#Cc1cncc(N2CCc3ccc(C(F)(F)F)cc3C2)n1 601207615 PABUENXNCFOFNK-UHFFFAOYSA-N 304.275 2.930 30 50 DFEA C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O 981386 FGWNHVLONQUFRS-CSNJMMPQSA-N 312.394 2.978 30 50 DFEA CC#CC(=O)NC[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1 1641420768 ZLOVOWDDCAYMBJ-GOSISDBHSA-N 318.376 2.523 30 50 DFEA COc1ccccc1/C=N/n1c(S)nnc1-c1cccnc1 1475348 SGBAGBFKDVKKER-LICLKQGHSA-N 311.370 2.520 30 50 DFEA COc1cccc(-c2nc(Cn3cnc(C#N)c3C#N)cs2)c1 159625186 ZVWZMSRETCQANQ-UHFFFAOYSA-N 321.365 2.807 30 50 DFEA CC(C)CNCc1c(F)cccc1B1OC(C)(C)C(C)(C)O1 170007439 NAYAZEAKXYRPIC-UHFFFAOYSA-N 307.218 2.871 30 50 DFEA Cn1ccnc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@H]1C[C@H]2CC[C@H]1C2 328942993 LLZLUXNBGUFRDC-VQJWOFKYSA-N 303.406 2.890 30 50 DFEA N#Cc1cc2c(nc1N[C@H]1CC(=O)N(c3ccccc3)C1)CCC2 329390661 RJKSHQXYBNQWKH-HNNXBMFYSA-N 318.380 2.659 30 50 DFEA N#Cc1nccnc1N1CCC[C@H](C(=O)c2ccc(F)cc2)C1 265589227 PDOOAJCADMLXOE-ZDUSSCGKSA-N 310.332 2.587 30 50 DFEA COc1cccc(/C=N/n2cnnc2)c1OCc1ccccc1 312834 GKDKDEHXHHIRHN-KEBDBYFISA-N 308.341 2.748 30 50 DFEA CCCC(=O)C1=C(NC(C)(C)C)CC(C)(C)[C@H](C(=O)OC)C1=O 100319643 CHAPDRJHOFNNOF-AWEZNQCLSA-N 323.433 2.786 30 50 DFEA CC(C)(CCC#N)CN1CC(S(=O)(=O)c2ccccc2F)C1 328595525 XJANHBSZBXFTIP-UHFFFAOYSA-N 324.421 2.614 30 50 DFEA C=CCn1c(N)nnc1SC[C@H](C)c1ccc(OC)cc1 888101167 KUWKKMUNMDSQGV-NSHDSACASA-N 304.419 2.951 30 50 DFEA CC#CCNC(=O)Nc1ccc(N=S2(=O)CCCC2)cc1 585119363 DSVGZVLHYADQLQ-UHFFFAOYSA-N 305.403 2.725 30 50 DFEA COc1ccc(C#N)cc1CN1CCCC[C@H]1c1n[nH]c(C)n1 408473373 ZDKVNTQVWXMCSQ-HNNXBMFYSA-N 311.389 2.721 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)C3CCCCC3)C2)n1 328613527 SGSQGOVJDADIOZ-AWEZNQCLSA-N 304.394 2.845 30 50 DFEA Cc1cccc(/C(N)=N/OC(=O)COc2ccc(C)c(C)c2)c1 4819744 SOBXKUKRCVVAJC-UHFFFAOYSA-N 312.369 2.854 30 50 DFEA C=C(Br)CN1CCC(CN2CCCCC2=O)CC1 122174677 XIGYROKUXFOIIY-UHFFFAOYSA-N 315.255 2.620 30 50 DFEA COC(=O)c1cccc(/C=C2\COc3ccc(O)cc3C2=O)c1 44123156 XVRGPZQKZUNKOL-MDWZMJQESA-N 310.305 2.838 30 50 DFEA C=CCOc1ccccc1C[N+]1C(=O)C(=NO)c2ccccc21 343516940 MTBWQZKKEGTURH-UHFFFAOYSA-N 308.337 2.942 30 50 DFEA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25C[C@@H]6O[C@@H]6C[C@]12[C@H]5[C@H]34 254595924 QYMUEUYHDQMJII-FGJAVQJHSA-N 308.377 2.938 30 50 DFEA N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]3[C@@H]3[C@H]5[C@H]4[C@H]4O[C@H]4[C@H]5[C@H]1[C@@H]32 254309200 MRCSKTQHXVZKJE-SLHSXZOFSA-N 306.409 2.837 30 50 DFEA N#Cc1cc(CN2CCC(c3cn[nH]c3)CC2)c(F)cc1F 1875281593 JHYDUQZIDALSHM-UHFFFAOYSA-N 302.328 2.939 30 50 DFEA CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OC(C)C 6884157 MWVWXYADAVZWHL-HNNXBMFYSA-N 304.415 2.856 30 50 DFEA N#Cc1cccc2c1CCN2S(=O)(=O)CCC1CCCC1 333550802 PEVUFNOUQZQNSU-UHFFFAOYSA-N 304.415 2.831 30 50 DFEA CN(C)c1ccc([C@@H]2CCCN2c2ccc(F)cc2C#N)nn1 591612886 HKXUVAHRMIEVKD-INIZCTEOSA-N 311.364 2.895 30 50 DFEA N#C[C@@]1(c2nc(-c3nccc4c3CCCC4)no2)CCCOC1 903758624 KKEIYWDIMKEFGN-KRWDZBQOSA-N 310.357 2.582 30 50 DFEA COc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1[N+](=O)[O-] 4831591 JJPCFGWDNXGOLV-UHFFFAOYSA-N 323.328 2.927 30 50 DFEA CCN/C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1 4991031 FICHMXKTZZDMFR-UHFFFAOYSA-N 320.389 2.879 30 50 DFEA Cn1ccnc1C[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 151524000 IIUIAKINIQSGJY-HNNXBMFYSA-N 323.400 2.778 30 50 DFEA COCC1(CNc2cc(C#N)c3ccccc3n2)CCNCC1 261943356 VANBXUZXDKBTSD-UHFFFAOYSA-N 310.401 2.535 30 50 DFEA CCOC(=O)[C@@H]1CCCN(CC/C(O)=N/c2ccccc2)C1 82138139 RQFXBLKOZZKCOT-CQSZACIVSA-N 304.390 2.940 30 50 DFEA C#CCCC1(CCC(=O)N2CCC(CCN(C)C)CC2)N=N1 952882574 SJEHAUYPIHKDAF-UHFFFAOYSA-N 304.438 2.532 30 50 DFEA C=C(C)C[C@@H](C)C(=O)N1CCC(O)(Cc2ccccn2)CC1 888099852 VKNFBALDMSEMDR-OAHLLOKOSA-N 302.418 2.580 30 50 DFEA CN(C)c1ccnc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c1 170600416 CVLBABZUTZELPM-UHFFFAOYSA-N 311.389 2.828 30 50 DFEA N#Cc1cccc(N(C(=O)COC[C@@H]2CCCO2)C2CCC2)c1 585126210 SEVZFXNGTHAWQZ-KRWDZBQOSA-N 314.385 2.639 30 50 DFEA Cc1ccnc(NC[C@H]2CCN(Cc3cc(C#N)n(C)c3)C2)c1 365244064 RZJPPQFOHYCNJW-OAHLLOKOSA-N 309.417 2.534 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccc3ncnc(O)c23)N=N1 2325886395 VNTMIBVNQHIMPE-UHFFFAOYSA-N 309.329 2.630 30 50 DFEA N/C(Cc1cccs1)=N\OC(=O)COc1ccccc1Cl 4264182 IAXRTTHABGMOJL-UHFFFAOYSA-N 324.789 2.838 30 50 DFEA C=C(C)COc1cccc(C(=O)N(C)C2CCN(C)CC2)c1 55310025 XKCNDGFZXMHWDK-UHFFFAOYSA-N 302.418 2.808 30 50 DFEA CC[S@](=O)[C@H]1CCC[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 253416766 VJGPOKAVBVLDKX-MZFXBISCSA-N 321.402 2.958 30 50 DFEA Cc1nsc(N(C)C[C@H]2COc3ccccc3O2)c1C#N 285541361 HWUFGDFXLWPXCK-NSHDSACASA-N 301.371 2.599 30 50 DFEA CC(C)n1cc(C(=O)/C=C/c2cccn(C(F)F)c2=O)cn1 585136092 PPNZRTWQBTYVHU-AATRIKPKSA-N 307.300 2.917 30 50 DFEA CC(C)Sc1nnc(NC(=O)c2ccc(C#N)nc2)s1 1506414230 PSQQITCYBPPXOM-UHFFFAOYSA-N 305.388 2.558 30 50 DFEA N#Cc1c(NC(=S)NC(=O)c2ccco2)sc2c1CCC2 284393 DGPPMJDIRPQYOD-UHFFFAOYSA-N 317.395 2.828 30 50 DFEA Cc1cc(N2CCc3[nH]nc(C4CC4)c3CC2)nc(C)c1C#N 2356161851 MOPAKRQPZFPOID-UHFFFAOYSA-N 307.401 2.776 30 50 DFEA C=C(C)COc1cccc(C(=O)N2CCN3CCC[C@H]3C2)c1 55099991 NGFCZGYOPVDCLL-INIZCTEOSA-N 300.402 2.562 30 50 DFEA C=CCOc1ccccc1OCCCCN1CCN(C)CC1 20653392 RREMPMPIPBWGGH-UHFFFAOYSA-N 304.434 2.658 30 50 DFEA C[C@H](CCCC#C[Si](C)(C)C)OC(=O)C[C@H]1COC(=O)C1 888099458 LAXNJRWMDZNYIG-KGLIPLIRSA-N 310.466 2.922 30 50 DFEA C#CCN1C(=O)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O 15011129 RDSPKGMPYWDFPS-ZROIWOOFSA-N 317.366 2.682 30 50 DFEA CC(C)NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 405158605 ZNFIEKQNLCYQHS-UHFFFAOYSA-N 322.189 2.655 30 50 DFEA CCCC[C@H](NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O 3122309 PYGZUWOWWNUNJU-NSHDSACASA-N 321.760 2.749 30 50 DFEA COc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-] 170003072 JLSUZNMJZPNXAZ-UHFFFAOYSA-N 313.546 2.556 30 50 DFEA N#Cc1cccc(CN2CCCC[C@H]2CCN2CCCC2=O)c1 72139091 METLXELXSDNPNK-SFHVURJKSA-N 311.429 2.925 30 50 DFEA C[C@@H]1CN(C)C[C@H](c2nnc(/C=C/c3cccc(C#N)c3)o2)O1 888079006 VNCYGRDJWNJUIQ-LWAQFNMXSA-N 310.357 2.503 30 50 DFEA Cc1c(CN2CCC(Cc3ccc(O)nc3)CC2)cc(C#N)n1C 1772806067 YLYDSUURDCGXQH-UHFFFAOYSA-N 324.428 2.761 30 50 DFEA COC[C@@H]1CN(c2c(C#N)cnc3c(Cl)cccc23)CCO1 408522962 FNAOFFMVGAHJJU-LBPRGKRZSA-N 317.776 2.611 30 50 DFEA N#Cc1cnc(NC2CCN(Cc3ccc(F)cc3)CC2)cn1 121843485 HZWFOLWGXJSKQU-UHFFFAOYSA-N 311.364 2.564 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1cnn(C)c1 328631829 RJXOYBSPQZDPND-JTQLQIEISA-N 305.407 2.631 30 50 DFEA CC(=O)NCc1ccc([C@H]2CCCN2c2nc(C)ccc2C#N)o1 241897411 TYNFKUCTPGKMDE-MRXNPFEDSA-N 324.384 2.832 30 50 DFEA CC(C)NC(=O)C1(NCC#Cc2cccs2)CCCCC1 2325771853 WAMHQFCFKROBLR-UHFFFAOYSA-N 304.459 2.917 30 50 DFEA C#CCOC(=O)c1ccccc1C(=O)Nc1ccccc1OC 4358020 OBBQBBOMEBKIII-UHFFFAOYSA-N 309.321 2.738 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3ccc(C#N)cc3F)C2)n1 328614617 WJEKQCVDWZCCRZ-CYBMUJFWSA-N 313.336 2.953 30 50 DFEA CO[C@H]1CCC[C@@H](OC(=O)Cc2cccc(OCC#N)c2)C1 241124343 JHMSOTLFWORXKX-GOEBONIOSA-N 303.358 2.632 30 50 DFEA Cc1cc(NC(=O)c2ccc(C#N)nc2)ccc1N1CCCC1=O 952968652 CQFXNCDRPVMBBG-UHFFFAOYSA-N 320.352 2.641 30 50 DFEA Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@@H](C#N)c1ccc(F)cc1F 225576574 QECXVBGZZROAHO-RTHLEPHNSA-N 318.327 2.789 30 50 DFEA N#Cc1cc2cccnc2nc1N1CCC[C@@H]1[C@@H]1CCCOC1 596285095 HIFWZGCVWJFVPH-GDBMZVCRSA-N 308.385 2.897 30 50 DFEA S=C(N/N=C/c1ccc2c(c1)OCCO2)NC1CCCCC1 4210339 CPCKUKCESLFXMY-GZTJUZNOSA-N 319.430 2.589 30 50 DFEA C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc(Cl)cc2)CC1 13323103 PLOFWGNPWCSADQ-INIZCTEOSA-N 322.836 2.828 30 50 DFEA O=C1N/C(=N/N=C/c2ccco2)S[C@H]1Cc1ccc(F)cc1 18209349 WGLAEYIBRKYEBZ-YRUBURHZSA-N 317.345 2.583 30 50 DFEA C/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](CC(C)=O)C2=CO1 2332925064 OLEWSYVYSSJEFM-LVQRLBQTSA-N 308.761 2.782 30 50 DFEA CCCCOC[C@@H]1C[C@H](CC#CCN2CCCCC2)C(=O)O1 1844066 QQCMENZGCLCHOB-IRXDYDNUSA-N 307.434 2.614 30 50 DFEA biogenic CC#CC(=O)N(Cc1ccccc1)C[C@@H](O)c1cccc(OC)c1 252489463 JRMUHGRKTSEABI-LJQANCHMSA-N 323.392 2.781 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)o1 65409938 ZCGKLEPQNDEBDO-MRXNPFEDSA-N 324.380 2.774 30 50 DFEA N#Cc1cnccc1N1C[C@@H](CO)[C@H](c2ccc(Cl)cc2)C1 377973896 BSAVSVMSGKIXPW-HOCLYGCPSA-N 313.788 2.819 30 50 DFEA N#Cc1ccc(C(=O)Nc2cccc(CN3CCCC3)c2)cn1 952974779 VPFSYSWAFCBPOP-UHFFFAOYSA-N 306.369 2.801 30 50 DFEA Cc1nc(NC[C@H]2CC[C@@H](c3n[nH]c(C4CC4)n3)O2)ccc1C#N 1775959464 ZOUMHIXMFIEGOI-KGLIPLIRSA-N 324.388 2.589 30 50 DFEA Cc1ccc(C)c(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c1 4685137 AHLCKIMCIAHFRN-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA Cc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1=C(C[C@H](C)CC1=O)N2 19959686 QEKWRNSNWGZJDI-FVMDXXJSSA-N 310.357 2.560 30 50 DFEA CC(C)(O)C#Cc1ccc(-c2nc(Cc3ccccc3)n[nH]2)o1 65491125 ZIFCFXRZFVLDLD-UHFFFAOYSA-N 307.353 2.778 30 50 DFEA C=C(C)COc1ccccc1C(=O)N1CCC[C@@]2(CCNC2)C1 67975141 QXBHRYXNEKOVCZ-IBGZPJMESA-N 314.429 2.857 30 50 DFEA CCCCCCCCCCNC(=O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225748915 GEFQZXHANGGTQE-WCVJEAGWSA-N 323.433 2.898 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1cnc(O)cc1C 328629892 PHBJGENWWAEKQK-IAQYHMDHSA-N 316.361 2.678 30 50 DFEA N#Cc1ccc(Cl)c(C(=O)N2CCC[C@@H](c3cc[nH]n3)C2)c1 367558747 FLQBRRFIAJDTFG-GFCCVEGCSA-N 314.776 2.955 30 50 DFEA N#Cc1ccc(CN2CC[C@](CO)(c3ccccc3)C2)cc1F 368286029 CCQYQVALGNMKNC-IBGZPJMESA-N 310.372 2.833 30 50 DFEA COc1ccc2c(c1)[C@@H](C)CN(C(=O)c1c[nH]c(C#N)c1)CC2 378468362 BVQYXOVXMHZEDP-LBPRGKRZSA-N 309.369 2.697 30 50 DFEA N#Cc1cccc(N2CCN(c3ccc(F)cc3F)CC2)n1 670467093 QSGCVOQIVCYRHC-UHFFFAOYSA-N 300.312 2.558 30 50 DFEA CC#CC(=O)N[C@H]1[C@@H](CNC(=O)OC(C)(C)C)CCC12CCC2 1875370696 ZOQZRZWPPFFOMA-HIFRSBDPSA-N 320.433 2.600 30 50 DFEA CCCCNC1=C(C(=O)CCC)C(=O)[C@H](C(=O)OC)C(C)(C)C1 100319623 MRSMYYBPWCPVJH-OAHLLOKOSA-N 323.433 2.788 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)c1 348255597 GTZQXCRHGHZNGF-IRXDYDNUSA-N 310.328 2.645 30 50 DFEA Cc1ccc(N2CCC[C@H](Nc3cccc(F)c3C#N)C2)nn1 373977486 KBUVRYLYICESLA-ZDUSSCGKSA-N 311.364 2.877 30 50 DFEA N#Cc1ccccc1C(=O)N[C@H](Cc1ccccc1)[C@H]1C[C@H](O)C1 244796080 RSKINKHSXVJIPZ-ZHALLVOQSA-N 320.392 2.670 30 50 DFEA CC(C)(C)n1cc(N[C@@H]2CCN(c3ccc(C#N)cc3)C2=O)cn1 186261328 OEPRPOOISATTIX-MRXNPFEDSA-N 323.400 2.727 30 50 DFEA C=CC[C@H](C(=O)N[C@@H]1CCC[C@@H]1Cn1ccnn1)c1ccccc1 1616032976 WSLARQSLJLMHPT-FGTMMUONSA-N 324.428 2.923 30 50 DFEA C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)o2)c2ccccc21 1077754 FJAJVQUCTXRKGR-GOSISDBHSA-N 311.337 2.581 30 50 DFEA COc1ccccc1CC(=O)O/N=C(\N)c1ccc(Cl)cc1 8625591 VTVMDFCVCZOPFW-UHFFFAOYSA-N 318.760 2.755 30 50 DFEA CC(C)c1ccc(S(=O)(=O)N/N=C\c2ccccc2O)cc1 17054633 VRTXZIHXGJMCMK-BOPFTXTBSA-N 318.398 2.828 30 50 DFEA CN1CCCC[C@@H]1CC/C(O)=N/Cc1nc(C(F)(F)F)n[nH]1 329400695 XWNMIKCNIMUXHL-SECBINFHSA-N 319.331 2.545 30 50 DFEA C=C(CCOCOC)[C@@]1(OC(C)=O)C[C@@]2(C)CC[C@H]1C(=O)C2 257355293 ABRBPTZQNLYSBH-XIRDDKMYSA-N 310.390 2.634 30 50 DFEA C[C@H](CCCC#C[Si](C)(C)C)OC(=O)C[C@@H]1COC(=O)C1 888099460 LAXNJRWMDZNYIG-ZIAGYGMSSA-N 310.466 2.922 30 50 DFEA N#C[C@H](C(=O)C(=O)Nc1nccs1)c1ccc(Cl)cc1 5715558 VWWSEVYUBXKOHM-JTQLQIEISA-N 305.746 2.611 30 50 DFEA COc1ccccc1C/C(N)=N/OC(=O)/C=C/c1ccccc1 18173057 YUWYISGPLQXRTG-VAWYXSNFSA-N 310.353 2.767 30 50 DFEA biogenic CC1(C)[C@@H]2CC[C@H](Cn3ccc4[nH]c(=O)c(C#N)cc4c3=O)[C@H]1C2 67908239 CPNTUKNYOGYXTP-UXIGCNINSA-N 323.396 2.634 30 50 DFEA CC#CCNC(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1 170600043 NWHSGAWHYZGELC-UHFFFAOYSA-N 320.414 2.548 30 50 DFEA O/C(=N/[C@@H]1CCCc2occc21)c1c[nH]nc1[C@@H]1CCOC1 328629962 PHYGJMYTPMWJCI-ZWNOBZJWSA-N 301.346 2.889 30 50 DFEA C[C@H]1CCC(=O)N1c1ccc(NC(=O)c2cc(C#N)cn2C)cc1 952988771 PBGYIZVJDHKTDL-LBPRGKRZSA-N 322.368 2.664 30 50 DFEA C=CC[C@@H](C(=O)N[C@@H](C)c1nn(C)cc1OC)c1ccccc1 952995268 GVSQARCODUKGKN-DZGCQCFKSA-N 313.401 2.966 30 50 DFEA C=CC[C@](C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F 1875315852 KCIJKPOYJZLGFC-AWEZNQCLSA-N 312.272 2.789 30 50 DFEA O=C1C=CC(=NOC(=O)c2ccccc2Br)C=C1 266235 QGFOBKJEBLEDFO-UHFFFAOYSA-N 306.115 2.657 30 50 DFEA N#Cc1cccnc1N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F 129363404 ZMKAULXPORFVDU-IUODEOHRSA-N 301.296 2.544 30 50 DFEA CCC1(CC)Oc2ccc(N=C(O)N[C@H]3CN=C(O)C3)cc2O1 328595940 LCJCPDDUTIMVIT-LLVKDONJSA-N 319.361 2.838 30 50 DFEA Cc1cc(C#N)cc(N2CC[C@H](OCc3c(C)noc3C)C2)n1 367325907 GJKMBRKTZFYTOA-HNNXBMFYSA-N 312.373 2.662 30 50 DFEA Cc1nc(C[C@@H]2CCCN(c3ccc(C#N)cc3F)C2)no1 242087992 WAWSFLJQGIIEKL-ZDUSSCGKSA-N 300.337 2.848 30 50 DFEA CN(Cc1cccc(C#N)c1)c1cnc(C(=O)OC(C)(C)C)cn1 225537994 CFVYXRYRXQFHOD-UHFFFAOYSA-N 324.384 2.940 30 50 DFEA CC[C@@]1(C)CN(C(=O)N[C@H](C)c2ccc(C#N)cc2)CCO1 195574746 AAPYRPCKEWXLNQ-DYVFJYSZSA-N 301.390 2.830 30 50 DFEA Cc1ccc(CN2CCN(/N=C/c3cccc(O)c3)CC2)cc1 20103403 FMRZXRRITULOQF-XSFVSMFZSA-N 309.413 2.852 30 50 DFEA N#Cc1c(-c2ccc(C#CCO)cc2)cc(-c2ccc[nH]2)nc1N 71746626 WUZYCIPAUZKKBT-UHFFFAOYSA-N 314.348 2.541 30 50 DFEA OC(=Nc1nnc(CC(F)(F)F)s1)[C@@H]1C[C@@]12CCOC2 329552240 ASBIRWNFZYWUIH-QUBYGPBYSA-N 307.297 2.658 30 50 DFEA N#Cc1ccc(C[C@H](C#N)C(=O)N2CCCC[C@@H]2C(F)F)cc1 330403967 MKJMWLYPWYYJGI-HUUCEWRRSA-N 317.339 2.887 30 50 DFEA COCc1csc(CN=c2[nH]c3c(cc2C#N)CSC3)c1 1875305463 RZVWFABDUYYSLC-UHFFFAOYSA-N 317.439 2.942 30 50 DFEA N#Cc1c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)sc2c1CCC2 5725681 ZZXXMONTRRJGDO-GHMZBOCLSA-N 316.382 2.714 30 50 DFEA CC#CC(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1 15005171 YCENSLMOUQTQIO-HNNXBMFYSA-N 306.365 2.500 30 50 DFEA CO[C@@](F)(C(=O)Nc1sc2c(c1C#N)CCC2)C(F)(F)F 3616877 ZMRZQRGZAGGFRN-NSHDSACASA-N 322.283 2.921 30 50 DFEA Cc1ccc(C(=O)/C=C2/Nc3ccc([N+](=O)[O-])cc3OC2=O)o1 100142954 AOJBUXZFVDBKEG-YRNVUSSQSA-N 314.253 2.594 30 50 DFEA C=CCOc1ccc(C(=O)NCc2nc(C)c(C)o2)cc1OC 119476673 MVPDCMZGFCRDGQ-UHFFFAOYSA-N 316.357 2.795 30 50 DFEA N#Cc1cc(F)ccc1CN1CC[C@@](CO)(c2ccccc2)C1 368261167 ORLGQJKTIJQDPD-LJQANCHMSA-N 310.372 2.833 30 50 DFEA Cc1nnc(N2CCO[C@@H](C3CCCCC3)C2)c(C#N)c1C 374907196 DSCLDJHXZZGPFO-MRXNPFEDSA-N 300.406 2.751 30 50 DFEA COCC1(CNc2snc(Cl)c2C#N)CCOCC1 291815600 KLSATLGHIFNYPA-UHFFFAOYSA-N 301.799 2.523 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)c2csc(CCC)n2)C1 92004281 JHGXNENWQICPRA-INIZCTEOSA-N 308.447 2.886 30 50 DFEA CC(C)(C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 181004227 OMZQHLGDPUMOFV-OLZOCXBDSA-N 310.756 2.975 30 50 DFEA C#CCCC1(CCC(=O)N2CCOc3ccc(OC)cc32)N=N1 952881990 QVXBBRAXTBEANL-UHFFFAOYSA-N 313.357 2.776 30 50 DFEA C=CCN1CCCN(c2ccc3ncccc3c2[N+](=O)[O-])CC1 1776003850 IKJUEUFODXQXQV-UHFFFAOYSA-N 312.373 2.841 30 50 DFEA N#C[C@H]1CCCC[C@H]1Nc1nc(-c2cccnc2)nc2c1CCC2 596441903 ROZNXRHSNDMHIH-CZUORRHYSA-N 319.412 3.522 30 50 DFEA O=c1c(/C=N/O)c(SCc2ccccc2)nc2ccccn12 307326 VHWJOKYPUMKXND-LICLKQGHSA-N 311.366 2.795 30 50 DFEA COc1ccccc1OCC(=O)Nc1oc(C)c(C)c1C#N 13681100 OFMRSZREAQXVFG-UHFFFAOYSA-N 300.314 2.794 30 50 DFEA Cc1cc(CN)cc(N=C(O)C/N=C(/O)NC2CCCCC2)c1 328599261 RBPHZLJGCGEUHN-UHFFFAOYSA-N 318.421 2.878 30 50 DFEA CC1(C)CC(=O)C=C(NCCNC2=CC(=O)CC(C)(C)C2)C1 100191218 JBKAFDNXMNPBOO-UHFFFAOYSA-N 304.434 2.712 30 50 DFEA N#C[C@@H]1CCC[C@H](N[C@H]2CCN(c3ccccc3F)C2=O)C1 248766314 GYHSQWCEFMBDJU-IPYPFGDCSA-N 301.365 2.603 30 50 DFEA N#Cc1cc(F)c(NC[C@@H]2CCC3(CCOCC3)[C@@H]2O)c(F)c1 253393080 QAUYKFOUEXIWBE-BLLLJJGKSA-N 322.355 2.816 30 50 DFEA N#Cc1cc2c(nc1N1CCC[C@@H]([C@H]3CCNC3)C1)CCCC2 333760305 CNJCCVUMZODWLX-JKSUJKDBSA-N 310.445 2.658 30 50 DFEA N#Cc1ccc(N[C@@H]2COCC[C@@H]2OCc2ccccc2)nc1 223896727 TYPKEGHKJOMSJG-SJORKVTESA-N 309.369 2.739 30 50 DFEA C=CC[C@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)O)c2)C1 91547743 WBGLKOZBEWSUSS-SFHVURJKSA-N 319.401 2.544 30 50 DFEA O=C(c1ccc(OC[C@@H]2CO2)cc1)N1CCc2sccc2C1 1875378784 KEHBQUCUNVUYAV-OAHLLOKOSA-N 315.394 2.724 30 50 DFEA CC1(C)OB(c2ccc(C(=O)N3CCCCC3)cc2)OC1(C)C 169745838 YOXMAOLZXRIELZ-UHFFFAOYSA-N 315.222 2.612 30 50 DFEA in-vitro COc1ccccc1[C@@H](C#N)NC(=O)c1cc(F)c(O)c(F)c1 195563607 YYHMISNEMZUEPN-CYBMUJFWSA-N 318.279 2.674 30 50 DFEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C)cc1 13131094 DWKQDINCPHPEIM-INIZCTEOSA-N 323.348 2.903 30 50 DFEA C[C@H]1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C1 169968894 JGOABNYRXBZVBO-ZDUSSCGKSA-N 302.227 2.617 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)COc2ccccc2)cnn1C 328613317 RMVPGDDRAKKKPW-DOTOQJQBSA-N 315.373 2.594 30 50 DFEA Cc1cn2c(C/N=C(/O)CCc3cnn(C)c3)c(C)nc2s1 328592345 QMVSXHNNPJDEHF-UHFFFAOYSA-N 317.418 2.835 30 50 DFEA C=CC[C@@H](CC)/N=C(/O)N1CCC(N2CCCCC2=O)CC1 328588172 YQZAWBMTKYCLLF-CQSZACIVSA-N 307.438 2.732 30 50 DFEA C[C@@H]1CCCC[C@@H]1OC/C(O)=N/[C@H]1CN(c2ccccc2)C1=O 329480038 VILRTQCIYREMSC-KBMXLJTQSA-N 316.401 2.954 30 50 DFEA C#CCCC1(CCC(=O)N2CC(C)(C)[C@H]2[C@@H]2CCCO2)N=N1 952880873 JVXFGGFCKWRDRX-DZGCQCFKSA-N 303.406 2.758 30 50 DFEA N#C[C@H]1COCCN1C(=O)c1ccc(Cl)cc1C(F)(F)F 186092356 GMSOZCHVVQYLAW-VIFPVBQESA-N 318.682 2.723 30 50 DFEA N#CC1(NC(=O)[C@@H]2Cc3ccccc3O[C@H]2C(F)(F)F)CCC1 602292776 COZFKMKUVZJORB-DGCLKSJQSA-N 324.302 2.731 30 50 DFEA COCCOc1ccc(C(=O)N[C@@]2(C#N)CCC[C@@H](C)C2)cc1 172310211 GIUCJDZTOZJSMV-KDOFPFPSSA-N 316.401 2.914 30 50 DFEA N#C[C@@H]1CCCC[C@H]1Nc1nc(-c2cccnc2)nc2c1CCC2 596441906 ROZNXRHSNDMHIH-XJKSGUPXSA-N 319.412 3.522 30 50 DFEA CN1C(=O)/C(=N/OC(=O)c2ccc(Cl)cc2)c2ccccc21 5074080 MSAWMXAMEUKDIF-NBVRZTHBSA-N 314.728 2.878 30 50 DFEA CC1(C)OB(c2ccc([N+](=O)[O-])cc2C(F)(F)F)OC1(C)C 169978470 DEDLDBFSBFSSPH-UHFFFAOYSA-N 317.072 2.913 30 50 DFEA N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2 247637315 FBDXLXKOQPMWSH-WMZOPIPTSA-N 323.440 2.895 30 50 DFEA C[C@@H](NC(=O)N1CCC(C)(C(=O)O)CC1)c1cccc(C#N)c1 592207195 OMKZGXUVRXYNSY-GFCCVEGCSA-N 315.373 2.516 30 50 DFEA Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3C[C@@H]3[C@H]3C[C@@H]3C2)cc1 101048319 RPAKCUJELCKKTQ-VZAMPYOESA-N 304.415 2.695 30 50 DFEA N#Cc1ccc(NC(=O)CCN2CCO[C@H]3CCCC[C@H]32)cc1 230126812 KIQHAFVFARPDCO-SJORKVTESA-N 313.401 2.530 30 50 DFEA CC(C)(C)c1cc(-c2ccccc2OCCO)c(C#N)c(N)n1 71760333 UQNQUYDTKQDTJE-UHFFFAOYSA-N 311.385 2.871 30 50 DFEA COCCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 298386977 SRDPJBDUWMLTPW-BZSNNMDCSA-N 310.397 2.745 30 50 DFEA CCOc1ccc(NC(=O)NCC[C@H]2CCCN2C)cc1C#N 299766968 FSCIYNBLLCHJTF-OAHLLOKOSA-N 316.405 2.563 30 50 DFEA N#Cc1nccnc1NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 301165286 IIHLUOPFEFZHMO-LLVKDONJSA-N 315.327 2.565 30 50 DFEA C=CCN1CC(=O)N([C@@H]2CCC[C@H]2c2ccc(F)cc2)C1=O 170614019 SVPBZHGMFKZBFT-LSDHHAIUSA-N 302.349 2.912 30 50 DFEA N#Cc1cccc(NC(=O)N2CCCC[C@@H]2Cn2cccn2)c1 584907271 CKSXSHVNQDFFLA-MRXNPFEDSA-N 309.373 2.841 30 50 DFEA C(=N/Nc1nncc(-c2ccccc2)n1)\c1ccc2c(c1)OCO2 5016850 BXPMWDQWHROFEJ-GIJQJNRQSA-N 319.324 2.713 30 50 DFEA N#CC1CN(C(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)C1 1772704618 OEOYHRQIOBHGDM-SFHVURJKSA-N 306.365 2.700 30 50 DFEA C=C(C)C[C@@H](C)C(=O)Nc1cn(-c2cccc(OC)c2)nn1 585126287 VDJBJVOPPFLTTP-GFCCVEGCSA-N 300.362 2.817 30 50 DFEA C#CC[C@H](CO)NCc1cc(Cl)cc(Br)c1 895964943 QKJBFGFQEZPRJT-GFCCVEGCSA-N 302.599 2.576 30 50 DFEA CCCOc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1 2865641 AFUDFAMUSKKYTO-UHFFFAOYSA-N 313.357 2.839 30 50 DFEA COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(C#N)cc1F 4755917 JYYCHXHQKVFIHK-UHFFFAOYSA-N 315.260 2.866 30 50 DFEA Cc1ccc(S(=O)(=O)C[C@@H](C)Nc2ncccc2C#N)cc1 131085807 ZZDFIFOUYLLPSG-CYBMUJFWSA-N 315.398 2.536 30 50 DFEA COCCn1ccnc1[C@H]1CCCN(Cc2cccc(C#N)c2)C1 91587259 UKUHIILVPNBVMZ-SFHVURJKSA-N 324.428 2.781 30 50 DFEA N#Cc1ccccc1-c1ccc(C(=O)NCc2cn[nH]c2)cc1 1875329206 KIINFPZVFCNRIG-UHFFFAOYSA-N 302.337 2.878 30 50 DFEA C[C@H](O)CNC(=O)c1ccc(Sc2ccccc2C#N)cc1 225494348 JJWGTATVDNHMTD-LBPRGKRZSA-N 312.394 2.820 30 50 DFEA C=CCc1cc(C(=O)N2CCC(C3(O)CC3)CC2)ccc1OC 1772809032 JWRBSVRHGOBVOS-UHFFFAOYSA-N 315.413 2.801 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2)cc1 1719462 KTJCQVMWEPIPJX-WUSSVBECSA-N 300.383 2.973 30 50 DFEA CC(=O)N(C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 100429190 CHRBJPDPEDXTBF-UHFFFAOYSA-N 307.305 2.888 30 50 DFEA C=CCn1cc(CNC[C@H](O)c2ccccc2Cl)c(C)n1 55310038 MFXSJPGGRGDQAK-INIZCTEOSA-N 305.809 2.854 30 50 DFEA C=CCN1CC[C@@H](CNCc2c[nH]nc2-c2ccc(F)cc2)C1 55054421 MSMWQBUCFRVMJF-AWEZNQCLSA-N 314.408 2.813 30 50 DFEA C[C@H]1C/C(=N/OC(=O)COc2ccc(Cl)cc2)[C@H](C)CN1C 22078680 BHRGAIXACRWESQ-ZJVHTTKQSA-N 324.808 2.978 30 50 DFEA Cc1ccc(-c2noc(-c3cccc(C#CC(C)(C)O)c3)n2)nn1 91468782 MDLLSWIWXMNDNT-UHFFFAOYSA-N 320.352 2.624 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@H](C(F)(F)F)OC[C@H]2C)N=N1 952880013 CVTTVXIIHCNUKI-GHMZBOCLSA-N 317.311 2.520 30 50 DFEA N#Cc1ccnc(NS(=O)(=O)c2ccc(F)cc2Cl)c1 170608329 DJXPFMJQSPXULY-UHFFFAOYSA-N 311.725 2.547 30 50 DFEA O=C(O)C1(C(=O)Nc2cccc(C#Cc3cccs3)c2)CC1 679652379 FMJNWOJQFXXVQF-UHFFFAOYSA-N 311.362 2.951 30 50 DFEA Cc1cnc([C@H](C)N2CCN(c3ccc(C#N)cc3F)CC2)o1 332409386 FNKLWWVHGPCOFJ-ZDUSSCGKSA-N 314.364 2.877 30 50 DFEA CC1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O 457703 QZWBWWQHXCDALU-UHFFFAOYSA-N 300.270 2.583 30 50 DFEA C=CCn1c(SCC(=O)Nc2nccs2)nnc1C1CC1 6741607 GOXFOIRRXPNKAP-UHFFFAOYSA-N 321.431 2.529 30 50 DFEA CC(C)(C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170018714 IGYCMBQKZPTDFG-UHFFFAOYSA-N 303.211 2.970 30 50 DFEA COc1ccc(-c2ncc(CN3CCC[C@H](C#N)C3)cn2)cc1 97776045 WBXSUAMPXUFKFP-CQSZACIVSA-N 308.385 2.888 30 50 DFEA C#CCCC1(CCC(=O)NCC(C)(C)N2CCC[C@@H](C)C2)N=N1 952883375 WFZKHMLIYANFSZ-OAHLLOKOSA-N 318.465 2.969 30 50 DFEA CN(C)Cc1cc(O[C@H]2CCN(c3ccc(C#N)cc3)C2)ccn1 888076745 WKUHSLOMLFWHJR-IBGZPJMESA-N 322.412 2.673 30 50 DFEA N#Cc1ccc(N2CCN(C[C@H]3CCC=CO3)CC2)c(F)c1 191069287 CJHUDAGUXULNSL-OAHLLOKOSA-N 301.365 2.512 30 50 DFEA C[C@@H](c1ccccc1)N1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 5009535 RKFAVJYCNOPXRP-LBPRGKRZSA-N 318.380 2.836 30 50 DFEA CC(=O)/N=C(\N=C(\C)O)Nc1nc(C)c2cc(C)cc(C)c2n1 3900903 RVDUGCVJSCCYPU-UHFFFAOYSA-N 313.361 2.846 30 50 DFEA N#Cc1ccccc1CN1CCC[C@H](CNC(=O)c2ccc[nH]2)C1 67804392 VXXCZJCMBUDSNW-OAHLLOKOSA-N 322.412 2.528 30 50 DFEA COc1c(Cl)cc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003188 OYAASCAAELGZFZ-UHFFFAOYSA-N 313.546 2.556 30 50 DFEA CCS[C@@H]1CCCCN(C(=O)c2cnn(CCC#N)c2C)C1 863948340 LOCOFQUJKYCCQW-CQSZACIVSA-N 320.462 2.853 30 50 DFEA CN1Cc2ccccc2[C@@H](NC(=O)c2ccccc2OCC#N)C1 374342785 VOPUQHRYBFDLJL-KRWDZBQOSA-N 321.380 2.505 30 50 DFEA CCOC(=O)c1cn(Cc2ncc(-c3ccccc3)o2)nc1C#N 1875348143 YNHAGVGLAHPPQF-UHFFFAOYSA-N 322.324 2.635 30 50 DFEA CO[C@@H]1C[C@H](c2nc(C)no2)N(CC=Cc2ccc(C#N)cc2)C1 1857532161 HZUSOIKAWCSHKE-IAGOWNOFSA-N 324.384 2.725 30 50 DFEA N#Cc1ccc(N[C@H]2CCOC[C@@H]2OCc2ccccc2)nc1 710011140 GFHZHWGHIJDITF-IRXDYDNUSA-N 309.369 2.739 30 50 DFEA N#Cc1ccc(C(=O)N2C[C@@H](O)C[C@H]2c2ccc(F)cc2)cc1 348260793 OMEMFSCUHATBEZ-IRXDYDNUSA-N 310.328 2.645 30 50 DFEA N#CCN(C(=O)c1ccc(-c2noc(C(F)F)n2)cc1)C1CC1 362537799 NERLSLOHLKMKND-UHFFFAOYSA-N 318.283 2.802 30 50 DFEA C[C@H]1CO[C@H](C)CN1C(=O)N[C@H](CCC#N)c1ccccc1 246025797 VNEGLVAUWJSGIC-SQWLQELKSA-N 301.390 2.850 30 50 DFEA CCN(C(=O)c1cc(C#N)c[nH]1)[C@H](C)Cc1ccc(OC)cc1 177838409 MMQOPMJMNZMAQB-CYBMUJFWSA-N 311.385 2.988 30 50 DFEA Cc1nc(N2CCC(c3ccc(C#N)cn3)CC2)ccc1[N+](=O)[O-] 874434695 AFEMFRPMNKUWFX-UHFFFAOYSA-N 323.356 2.949 30 50 DFEA O=C1Nc2ccccc2C1=N/N=C/C1=Cc2ccccc2OC1 1775965022 QFNUSYUGOZQELG-VXLYETTFSA-N 303.321 2.890 30 50 DFEA N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1 5739374 SOAWDTRIBLFERE-LSVCFVEQSA-N 311.297 2.559 30 50 DFEA COc1c(Cl)ncc(Cl)c1B1OC(C)(C)C(C)(C)O1 169794031 AOMBAVWJLXHKGT-UHFFFAOYSA-N 303.982 2.696 30 50 DFEA N#Cc1cccc(C2(/N=C(/O)[C@@H]3CCc4nccn4C3)CC2)c1 328592329 BYMSBVWGSCLRIH-CQSZACIVSA-N 306.369 2.963 30 50 DFEA CCc1nc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)cs1 328618294 DNZBOWUKNQFBAV-CYBMUJFWSA-N 319.434 2.957 30 50 DFEA N#Cc1ccc(C(=O)Nc2ccc3nccnc3c2)nc1Cl 241124124 JFUNHLNATGREJA-UHFFFAOYSA-N 309.716 2.802 30 50 DFEA CN(Cc1cccc(O)c1)C(=O)c1cccc(C#CC(C)(C)O)c1 952988774 PHDDJNPHACDOLJ-UHFFFAOYSA-N 323.392 2.787 30 50 DFEA C[C@H](Cc1cccnc1)NC(=O)c1cccc(C#CC(C)(C)O)c1 952976106 YRLRFANVAFAUQF-OAHLLOKOSA-N 322.408 2.565 30 50 DFEA Cc1cc(CN2CCN(c3ccc(C#N)cc3Cl)CC2)on1 277893765 WFKDGBHXYVPQCJ-UHFFFAOYSA-N 316.792 2.830 30 50 DFEA C=CCC(=O)N1CCOc2c(O)cc(-c3cccnc3)cc2C1 67677840 FRHGQFZJRVIOKU-UHFFFAOYSA-N 310.353 2.751 30 50 DFEA CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1cccc(O)c1 22309232 RUOOPLOUUAYNPY-CQSZACIVSA-N 302.399 2.554 30 50 DFEA in-vitro O=C1C=C[C@@H](O)O[C@@H]1C1c2ccccc2CCc2ccccc21 71769399 BYZIUIYCQKBJSN-ICSRJNTNSA-N 306.361 2.760 30 50 DFEA C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1 72115908 BVDABSQKXKOMRE-HNNXBMFYSA-N 309.369 2.950 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2cccc(F)c2)c1 339436605 KJTYFOUXRPQFFM-DLBZAZTESA-N 310.328 2.645 30 50 DFEA Cc1cnccc1N1CCN(c2nc(Cl)c(C#N)s2)CC1 1875287825 AYIHUHFGLBXLRN-UHFFFAOYSA-N 319.821 2.698 30 50 DFEA C=C(C)C[C@H](C)C(=O)N1CCC(O)(Cc2nc(C)cs2)CC1 585128214 VXSOTKAOGQHYFH-ZDUSSCGKSA-N 322.474 2.950 30 50 DFEA CCOC(=O)C1=C(C)/C(=N\Nc2cccc([N+](=O)[O-])c2)N=C1C 5686431 AMXROCWYHTYBFX-NBVRZTHBSA-N 316.317 2.674 30 50 DFEA C#CCOc1ccc([C@H]2SCC(=O)Nc3[nH]nc(C)c32)cc1 67601807 OWDNDLKOUSBMLH-OAHLLOKOSA-N 313.382 2.505 30 50 DFEA CC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C/c1cccn1C)C2=O 218025836 BFXOVIYCFRCNST-UWONZBIMSA-N 311.337 2.998 30 50 DFEA biogenic N#C[C@@H]1CN(C(=O)c2cccc(-c3ccoc3)c2)CCN1C1CC1 372258833 RPWWVSITSFDJDX-GOSISDBHSA-N 321.380 2.759 30 50 DFEA COc1cc(C(=O)N(C[C@H](C)C#N)C2CC2)cc(OC)c1C 338287567 JNYSXVWXLVICRK-LLVKDONJSA-N 302.374 2.777 30 50 DFEA CN(CCN(C)C1CCCC1)C(=O)c1cc(F)cc(C#N)c1 952980421 XCHULZUGAQXPND-UHFFFAOYSA-N 303.381 2.644 30 50 DFEA Cc1nccn1C[C@@H]1CCCN1c1ccc([N+](=O)[O-])c(C#N)c1 225597401 NVMNENNFIPGFJG-HNNXBMFYSA-N 311.345 2.640 30 50 DFEA OC[C@@H](CN1CCCCC1)/N=C(/O)C1CCC(F)(F)CC1 328591704 UUQJHYXJDZCOLY-CYBMUJFWSA-N 304.381 2.615 30 50 DFEA C=C(C)C[C@H](C)C(=O)N1CC[C@H](c2n[nH]cc2C(=O)OCC)C1 585128360 ZFQDVIZTTKTLMI-STQMWFEESA-N 319.405 2.505 30 50 DFEA C#CCCC1(CCNC(=O)CCCc2csc(C)n2)N=N1 2325890908 BXAMDKRHLVGSJS-UHFFFAOYSA-N 304.419 2.856 30 50 DFEA C=CCn1cc(CNCc2ccccc2Cn2cccn2)c(C)n1 55326590 XMGJDGHCNSMGEZ-UHFFFAOYSA-N 321.428 2.912 30 50 DFEA CC[C@H](C#N)S(=O)(=O)N(CC)[C@H](c1cccnc1)C(C)C 230188556 UILXXPUEJWTOOE-CABCVRRESA-N 309.435 2.733 30 50 DFEA CC1(C)OB(c2ccc(NC(=O)c3ccccn3)cc2)OC1(C)C 404940561 KOYMIJJSIGPVAA-UHFFFAOYSA-N 324.189 2.633 30 50 DFEA CN(Cc1ccccn1)[C@@H]1CCCN(c2cc(C#N)ccn2)CC1 328586340 FRDZQVIRPZDVQN-GOSISDBHSA-N 321.428 2.839 30 50 DFEA Cc1ccc(F)c(N=C(O)CCCCCS(N)(=O)=O)c1 328592566 CVEYSTYQTOKFTA-UHFFFAOYSA-N 302.371 2.571 30 50 DFEA C=CC[C@@](C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F 1875315853 KCIJKPOYJZLGFC-CQSZACIVSA-N 312.272 2.789 30 50 DFEA CCC#CCN1CCC[C@H](CNC(=O)CCc2ccccc2)C1 952976407 QVRPTZILRNVYMJ-LJQANCHMSA-N 312.457 2.861 30 50 DFEA Cc1c(Cl)cnc(N2CCC[C@H]2c2ccc(N)nn2)c1C#N 886086405 UKLFWWIVIITWGP-ZDUSSCGKSA-N 314.780 2.629 30 50 DFEA C=CCCC(=O)N1C[C@H](Cc2ccc3ccccc3n2)[C@@H](O)C1 1616182330 CWOZZEPXNXLVNM-YJBOKZPZSA-N 310.397 2.563 30 50 DFEA C[C@@H]1CCCC[C@@H]1C/N=C(/O)N[C@H]1CCO[C@@H]1c1nccn1C 328625291 KQENANXCVYEGID-KBXIAJHMSA-N 320.437 2.580 30 50 DFEA O=C(/C=C\c1ccc([N+](=O)[O-])o1)/C=C/c1ccc([N+](=O)[O-])o1 31342585 LUWVSMYASMXSJY-HSFFGMMNSA-N 304.214 2.985 30 50 DFEA COc1cc(CC(=O)N2CC(/N=C(/O)C3CCC3)C2)ccc1C 330155112 YDQQELQKYJGISB-UHFFFAOYSA-N 316.401 2.514 30 50 DFEA N#Cc1cccc(N2CCC[C@@]3(CCC(=O)N(CC4CC4)C3)C2)n1 77453197 XGLLFKJFQUWCAH-LJQANCHMSA-N 324.428 2.572 30 50 DFEA Cn1c([C@@H](C#N)C(=O)c2cnn3c2CCCC3)nc2ccccc21 125576361 AZVDDPHMNOVCSC-LBPRGKRZSA-N 319.368 2.596 30 50 DFEA N#Cc1cccc(C#N)c1N1CCC[C@@](O)(C(F)(F)F)CC1 376253451 HTYAGVLKGJWFND-AWEZNQCLSA-N 309.291 2.714 30 50 DFEA CCN(C[C@H]1CCCCO1)C(=O)Nc1ccc(OC)c(C#N)c1 96152086 GCIPAVNCKDDQRR-OAHLLOKOSA-N 317.389 2.990 30 50 DFEA CC1(C)OB(c2ccc(F)c([N+](=O)[O-])c2Cl)OC1(C)C 675050410 HOONQPSRLCULIH-UHFFFAOYSA-N 301.510 2.687 30 50 DFEA CCO[C@@H]1C[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)[C@@]12CCCO2 273461272 GQGUSYKXQOJSPS-OAGGEKHMSA-N 317.345 2.605 30 50 DFEA C=CCNC(=O)c1csc2c1CCN(C(=O)OC(C)(C)C)C2 12381522 GBELRFCXIBBXGU-UHFFFAOYSA-N 322.430 2.957 30 50 DFEA COc1ccc(CNC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1 87308 ANDAWUGKVZFYCM-UHFFFAOYSA-N 323.392 2.748 30 50 DFEA Cc1cnc([C@H](C)/N=C(/O)N2CC[C@H](c3nccn3C)C2)s1 328857185 KLTWEJJDFDCZFK-RYUDHWBXSA-N 319.434 2.650 30 50 DFEA N#CCc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 100177 RZEBDXXPIRQSCQ-UHFFFAOYSA-N 311.297 2.678 30 50 DFEA C=C(C)CNC(=O)[C@@H]1CCC(=O)N(CCCc2ccccc2)C1 11932986 ZPNZUUYJMFLRTA-QGZVFWFLSA-N 314.429 2.550 30 50 DFEA C[C@H](c1cccc(C#N)c1)N1CCN(C[C@H]2CCC=CO2)CC1 252488656 IWENFIHKXLHSLD-VQIMIIECSA-N 311.429 2.930 30 50 DFEA CC#CC(=O)N(Cc1ccccc1)C[C@]1(O)CCc2ccccc21 253392998 QNESQRGELWKMOP-OAQYLSRUSA-N 319.404 2.873 30 50 DFEA COCc1ccc(CN2CC[C@@H](n3ccc(N=C(C)O)n3)C2)o1 328624121 JSGAEIWKENVCHH-CYBMUJFWSA-N 318.377 2.677 30 50 DFEA O=[N+]([O-])c1ccccc1/C=N/Nc1nncc(-c2ccccc2)n1 5016918 AVIYTVUKZNDCRA-LICLKQGHSA-N 320.312 2.893 30 50 DFEA OC(CC#CCN1CCOCC1)(c1ccccc1)c1ccccc1 19791377 TXJRVVQFJZEDQC-UHFFFAOYSA-N 321.420 2.648 30 50 DFEA CC#CC(=O)N1Cc2cnn(-c3ccccc3)c2CC(C)(C)C1 852987617 NQJRDZYIJJKPPY-UHFFFAOYSA-N 307.397 2.807 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@@H]2c2cnn(C(C)C)c2)N=N1 2325891369 BLJBVXBKPWRVCS-HUUCEWRRSA-N 313.405 2.649 30 50 DFEA Cc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1[N+](=O)[O-] 4844954 WSVVCIIYKSVYPM-UHFFFAOYSA-N 317.326 2.576 30 50 DFEA COc1ccc(OC)c(N/C(S)=N\Cc2cccnc2)c1 8683596 DEXORISWNNFBHI-UHFFFAOYSA-N 303.387 2.997 30 50 DFEA C=CCn1cc(CN(C)[C@H](COC)c2ccccn2)c(C)n1 55243354 BMGFYPBJJOWPMJ-QGZVFWFLSA-N 300.406 2.592 30 50 DFEA C[C@@H](CC(O)=Nc1cccc2c1C(O)=NC2)N1CCCCC1=O 329998164 RVOSBPDPDJGTJM-NSHDSACASA-N 315.373 2.884 30 50 DFEA COc1ccc(-c2ncc(CN3CCC[C@@H](C#N)C3)cn2)cc1 97776046 WBXSUAMPXUFKFP-AWEZNQCLSA-N 308.385 2.888 30 50 DFEA N#Cc1cc([N+](=O)[O-])ccc1NCCCCc1ccnc(N)c1 952992169 BDVQFZKMDHKUOE-UHFFFAOYSA-N 311.345 2.878 30 50 DFEA N#C[C@@H]1CC12CCN(C(=O)[C@H](c1ccccc1)n1cccn1)CC2 1875308347 BJULIPAWFBPUKR-IRXDYDNUSA-N 320.396 2.625 30 50 DFEA COC(=O)C1=C(C)N/C(=C\c2c(O)ccc3ccccc23)C1=O 18141618 NSWPQGGGWDEWOX-ZROIWOOFSA-N 309.321 2.506 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1ccco1 328611650 MGOQORNXGJGJSA-ZFWWWQNUSA-N 303.362 2.864 30 50 DFEA C=CCNc1nc(N)c(C(=O)c2ccc(OC)c(OC)c2)s1 4473369 ATERQSIXQLCISC-UHFFFAOYSA-N 319.386 2.571 30 50 DFEA COc1ccc([C@@H]2CC(=O)C=C(NC[C@H]3CCCO3)C2)cc1 169896 YHVQUDWSKWALJV-KBXCAEBGSA-N 301.386 2.794 30 50 DFEA C=C(C)CNC(=O)NCCC(=O)Nc1ccc(C)cc1Cl 119074363 APGJBMLTKNGPRV-UHFFFAOYSA-N 309.797 2.852 30 50 DFEA C[C@@H]1C[C@H](/N=C(/O)[C@H]2CCN2C(=O)OC(C)(C)C)c2nccn21 328597674 IOYRUOACHLPKIN-GRYCIOLGSA-N 320.393 2.855 30 50 DFEA CN1CC[C@@H](C/N=C(/O)C2(O)CCCCC2)[C@@H]1c1cccnc1 328624768 KESQEDBVSCIRCQ-HOTGVXAUSA-N 317.433 2.726 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3ccccc3F)C2)n1 328614140 VMDNBADUJOOAFM-GFCCVEGCSA-N 316.336 2.717 30 50 DFEA Cc1cc(N/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)no1 328619527 FZMWQIPTQBDAEY-UKRRQHHQSA-N 301.346 3.087 30 50 DFEA CC(C)c1noc([C@H]2CCCCN2C(=O)c2cc(C#N)c[nH]2)n1 426421346 WJPAGKDBZBGODU-CYBMUJFWSA-N 313.361 2.760 30 50 DFEA O=[S@@+]1(O)CC[C@H](NC(=S)SCc2cccc(F)c2)C1 334158104 PZGOHBHELLRPIC-NSHDSACASA-P 320.456 2.678 30 50 DFEA C=CCc1c(C)nc(N)nc1NCCc1c(C)nn(CC)c1C 95358484 JUFVSZWJXNZALD-UHFFFAOYSA-N 314.437 2.584 30 50 DFEA Cc1ccccc1NC1(CNc2ccc(C#N)nn2)CCCC1 585139205 URRRTVSDALMYEN-UHFFFAOYSA-N 307.401 3.494 30 50 DFEA N#Cc1cccnc1N1CCCN(C[C@@H]2CCC(F)(F)C2)CC1 1776002697 QOHKLAPDSOKOKE-CQSZACIVSA-N 320.387 2.901 30 50 DFEA CC1(C)OB(c2cc(C(F)(F)F)ccc2[N+](=O)[O-])OC1(C)C 169904721 YPGBEGMKLJECCM-UHFFFAOYSA-N 317.072 2.913 30 50 DFEA in-vitro Cc1cc(=N/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)cc[nH]1 328628197 NMYGDYALUVOONA-NVXWUHKLSA-N 311.385 2.916 30 50 DFEA c1cc(OC[C@H]2CO2)ccc1Cc1ccc(OC[C@H]2CO2)cc1 4521255 XUCHXOAWJMEFLF-OALUTQOASA-N 312.365 2.833 30 50 DFEA in-vitro N#Cc1cc(Cl)ccc1CN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O 284988090 XRLILPKYUKANKP-ZACQAIPSSA-N 320.820 2.573 30 50 DFEA C[C@H]1CCCN1S(=O)(=O)Nc1cccc(OCCCC#N)c1 185203969 JHZCZVQMMALYAT-ZDUSSCGKSA-N 323.418 2.510 30 50 DFEA Cc1cc(S(=O)(=O)CCC(C)(C)C#N)n(-c2ccccc2)n1 585136885 XPLBVSCIGOIWSH-UHFFFAOYSA-N 317.414 2.894 30 50 DFEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H]2c2cccnc2)o1 1506420154 WEJQDHANOGJEIZ-MRXNPFEDSA-N 324.380 2.774 30 50 DFEA CN(C)C1CCN(c2cccc(Br)c2C#N)CC1 169725839 JPSDSPZIQROFFI-UHFFFAOYSA-N 308.223 2.851 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2C[C@@H]2c2cnn(C(C)C)c2)N=N1 2325891367 BLJBVXBKPWRVCS-CABCVRRESA-N 313.405 2.649 30 50 DFEA N#Cc1ccc(CN2CCC[C@]23CCCN(C2CC2)C3=O)cc1 2356165664 FFVQRTKWUNKGDP-LJQANCHMSA-N 309.413 2.678 30 50 DFEA O/C(CC/C(O)=N\C1CCCC1)=N\[C@@H]1CCc2c[nH]nc2C1 328869982 PHVXFQLAOPLGCI-CYBMUJFWSA-N 304.394 2.903 30 50 DFEA Cc1n[nH]c(C)c1CCN(C)C(=O)Nc1ccc(C#N)cc1F 299793594 HPNKIXVUQIPJDG-UHFFFAOYSA-N 315.352 2.744 30 50 DFEA C=CCc1cc(CN2C[C@H]3[C@H](CN(C)C)[C@H]3C2)ccc1OC 820505640 NBEPPKBLTHZOIC-NNZMDNLPSA-N 300.446 2.663 30 50 DFEA CCOC(=O)/C(=N/Nc1c(Cl)cccc1Cl)C(C)=O 431721 MXEAYFWCOJISNS-XNTDXEJSSA-N 303.145 2.913 30 50 DFEA COc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1 5676293 BGDGDKKJIPSFKM-UHFFFAOYSA-N 311.386 2.989 30 50 DFEA O=C1C(Cl)=CC(=NS(=O)(=O)c2ccccc2)C=C1Cl 288844 USAIHBZBEKBFTO-UHFFFAOYSA-N 316.165 2.644 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccc(F)c1 444107 VSDLXQXUDRIQIW-OAHLLOKOSA-N 312.300 2.710 30 50 DFEA Cc1nc(-c2cc(C#N)c(O)nc2C)n(Cc2cccs2)n1 2356136608 BBXSXIKIYURNHH-UHFFFAOYSA-N 311.370 2.644 30 50 DFEA Cc1nccc(C/N=C(/O)c2ccnc(-c3ccccc3)c2N)n1 328586983 ANADRODIDSFPLA-UHFFFAOYSA-N 319.368 2.934 30 50 DFEA Cc1nc(SC(F)(F)F)sc1CC(=O)NC1(C#N)CC1 241644431 PQRSUVKCLJHMFO-UHFFFAOYSA-N 321.349 2.778 30 50 DFEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@H]2[C@@H]2CCCO2)N=N1 952882535 VBKMWABKOPHWIY-GOEBONIOSA-N 315.417 2.902 30 50 DFEA N/C(=N\OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 5042367 RNSCOCNPVIVICC-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA C=CCn1c(CNC(=O)/C=C/c2cccs2)nnc1SC 15067840 HECVYDKQDBOQFO-VOTSOKGWSA-N 320.443 2.577 30 50 DFEA O=C(C#Cc1ccc(F)cc1)N1CCC2(CCOCC2)C12CC2 2325799075 SKNLJHPZTYPHTA-UHFFFAOYSA-N 313.372 2.739 30 50 DFEA COc1ccc(C(=O)C[n+]2ccccc2-c2ccccn2)cc1 3098879 XOIMAJZKJBUSLN-UHFFFAOYSA-N 305.357 2.928 30 50 DFEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C1C(=O)c2ccccc2C1=O 100326903 XXWMYIFSPWDPCD-JXMROGBWSA-N 321.288 2.873 30 50 DFEA COC(=O)[C@H]1C(=O)/C(=C/Nc2ccccc2C)C(=O)CC1(C)C 100318977 UUUORTXBIWGDLY-HBIYDYFMSA-N 315.369 2.648 30 50 DFEA COc1cccc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c1 1390030 JAYBVPXSRIVJNK-UHFFFAOYSA-N 321.380 2.529 30 50 DFEA COc1ccc2c(c1)OC[C@@H](CNC(=O)c1cccc(C#N)c1)C2 95516660 BBZUGULVQYWVSP-CQSZACIVSA-N 322.364 2.548 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC[C@@H]2c2ccco2)N=N1 952881294 MDLCHKQPDGBXCN-CYBMUJFWSA-N 301.346 2.535 30 50 DFEA N#Cc1nccnc1Sc1nnc2sc3ccccc3n12 169975399 GYWQXNMMYVSANS-UHFFFAOYSA-N 310.367 2.757 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)c1 225682436 PIWXZENJUUBYNJ-ROUUACIJSA-N 324.355 2.840 30 50 DFEA C/N=C(/O)[C@H]1CCCN(C(O)=Nc2c(C)noc2C2CC2)C1 329822842 ZFZIUYWPVHVOQJ-NSHDSACASA-N 306.366 2.704 30 50 DFEA N#Cc1cc(N2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)ccn1 285065748 OXJABGSNCDSIMD-CZUORRHYSA-N 301.296 2.544 30 50 DFEA CCCN(C(=S)Nc1ccccc1)[C@H]1CC[S@@+](=O)(O)C1 334159565 ZLHOPPIUCSZUQU-ZDUSSCGKSA-P 313.468 2.840 30 50 DFEA Cn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 19773297 QKBVQLQYPZQKGR-CPNJWEJPSA-N 316.836 2.830 30 50 DFEA CN(C(=O)Cc1cccc(Cl)c1F)c1cncc(C#N)c1 2325850051 KLNXJXKQBIENSX-UHFFFAOYSA-N 303.724 2.951 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](C)CCc2cccn2C)N=N1 2325886068 JCYMPDBKVATVPV-AWEZNQCLSA-N 300.406 2.818 30 50 DFEA C=CCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(OC)cc1 4005695 RNPNCTPTERENTJ-CVEARBPZSA-N 314.385 2.518 30 50 DFEA C=CCNc1ccccc1C(=O)NCCCNc1cccnc1 55371281 IPNFUXWWZSDEFM-UHFFFAOYSA-N 310.401 2.912 30 50 DFEA C[C@H](/N=C(/O)N1CCO[C@]2(CCCOC2)C1)[C@@H]1C[C@H]2CC[C@H]1C2 329419911 FAHGINKXBNGLQV-IQWQSGHPSA-N 322.449 2.607 30 50 DFEA OCCC#Cc1ccc(CN2CCC(c3cc[nH]n3)CC2)cc1 670444694 HIYPXKVSGFQIGF-UHFFFAOYSA-N 309.413 2.523 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H]2[C@@H]2CCCOC2)N=N1 952883411 ZKIAIBLTZYGRRP-CABCVRRESA-N 303.406 2.760 30 50 DFEA O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2o1)[C@H]1CO1 1875372949 QJIHKNORROOJKT-GDBMZVCRSA-N 308.337 2.627 30 50 DFEA N#Cc1c(NCCn2ccnc2)nc2c(c1C#N)CCCCCC2 280112849 VXLMBLKVJIVDBW-UHFFFAOYSA-N 320.400 2.793 30 50 DFEA Cc1nccc([C@@H]2CCCN(C[C@@H](O)c3ccc(C#N)cc3)C2)n1 763243901 VKBFMFCICVPSDH-IEBWSBKVSA-N 322.412 2.570 30 50 DFEA O=[N+]([O-])c1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1 5616821 NMBOSCULVYAXRJ-NBVRZTHBSA-N 310.357 2.751 30 50 DFEA C#CCCC1(CCNC(=O)c2cnc([C@@H](C)OC)s2)N=N1 2325891098 QKIUALYDGKTAGY-SNVBAGLBSA-N 306.391 2.546 30 50 DFEA Cc1nc(NC2CCN(c3ncccc3C#N)CC2)nc(C)c1C 2356154513 YOVGUKCADSMPLU-UHFFFAOYSA-N 322.416 2.749 30 50 DFEA C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C#N)cc1 109335321 YDZSUMJBAWIGQJ-CQSZACIVSA-N 315.417 2.999 30 50 DFEA Cc1ccc(-c2ncc(C#N)c(N)n2)c(-n2nc(C)cc2C)c1 67712820 ONEROUPKIHMNRT-UHFFFAOYSA-N 304.357 2.708 30 50 DFEA N#Cc1c[nH]c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 215543246 DJGJCZGEAOXDLE-UHFFFAOYSA-N 304.353 2.584 30 50 DFEA CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12 242522171 IKBKZGMPCYNSLU-UHFFFAOYSA-N 301.394 2.815 30 50 DFEA investigational Cc1ccc(C)c(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1 451813 UWOTUKJKOZMFNY-VCHYOVAHSA-N 308.389 2.888 30 50 DFEA C=CCN(CC=C)C(=O)c1cn(Cc2ccccc2Cl)nn1 11763437 OPSRFFAUVMEVHY-UHFFFAOYSA-N 316.792 2.794 30 50 DFEA COc1ccc(CN2CCCN(c3cccc(C#N)n3)CC2)cc1 242317051 YWXYVBMCLMAKQP-UHFFFAOYSA-N 322.412 2.674 30 50 DFEA O/C(=N/Cc1nc(C2CC2)cs1)N1CCOCC2(CC2)C1 329466510 SATURRQEUOVNDU-UHFFFAOYSA-N 307.419 2.547 30 50 DFEA C#CCOc1ccc(CNc2nnc(-c3ccncc3)o2)cc1 154766996 VJDWVTCINDNUTH-UHFFFAOYSA-N 306.325 2.756 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](C)N2CCC[C@@H](C)C2)N=N1 952882332 PLOKDNQBWMCRRK-HUUCEWRRSA-N 304.438 2.579 30 50 DFEA Cc1nc(C2=C(N)N(c3ccc(F)cc3F)CC2=O)sc1C 13734949 IUFKRBQONIWQPO-UHFFFAOYSA-N 321.352 2.755 30 50 DFEA N#CC1(C#N)[C@H](c2ccco2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3 169712813 BVDKVZYFFOFXQL-OSRSDYAFSA-N 322.324 2.788 30 50 DFEA Cc1nc(N=C(O)C(C)(C)S(=O)(=O)C2CC2)cc(C2CC2)n1 328887542 PNUZBMYJGIVLRS-UHFFFAOYSA-N 323.418 2.606 30 50 DFEA C=CCNC(=O)CCN1CCCC[C@@H]1c1nc2ccccc2[nH]1 244574896 CTFGZNROJOYJMJ-MRXNPFEDSA-N 312.417 2.782 30 50 DFEA CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)Nc1ccccc1CC#N 408516803 WOYYRHBDROQGLB-CQSZACIVSA-N 315.373 2.701 30 50 DFEA O=C(O)[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccccc1 3125080 AVJQKGCBGLHFRI-BRYYZUPOSA-N 300.270 2.545 30 50 DFEA CC1(C)OB(c2cc3sc(S)nc3cc2C#N)OC1(C)C 170005751 ASXDIGFLARIZAC-UHFFFAOYSA-N 318.232 2.756 30 50 DFEA Cc1cc(C)nc(N/C(N)=N/c2ccc(Cl)cc2[N+](=O)[O-])n1 22171199 FDYRUTYPPXKEKX-UHFFFAOYSA-N 320.740 2.713 30 50 DFEA CN(C(O)=Nc1ccccc1CS(C)(=O)=O)c1ccccc1 328596751 YNPPHDFJQLMIIX-UHFFFAOYSA-N 318.398 2.913 30 50 DFEA CO/N=C/[C@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl 4073253 DKNRIMBNVMLKHV-UXWFALKESA-N 303.145 2.769 30 50 DFEA C[C@H]1CN(c2ccccc2)CCN1Cc1ccc(C#CCO)cc1 71524418 QPLXPACXILOPGQ-SFHVURJKSA-N 320.436 2.741 30 50 DFEA Cc1cc(N[C@@H]2C[C@H](C)OC2=O)n2c(nc3ccccc32)c1C#N 241588452 PDHDELBIESWGGL-SMDDNHRTSA-N 320.352 2.784 30 50 DFEA N#Cc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2cccnc2)cc1 40287528 OTHTWXFKBZQVTL-HNNXBMFYSA-N 315.336 2.613 30 50 DFEA Cn1cc(CNC[C@@H]2CCCS2)c(-c2ccc(C#N)cc2)n1 180292181 DGAODRPHLUMJIT-INIZCTEOSA-N 312.442 2.944 30 50 DFEA O=S(=O)(/N=C(\O)NC1CCCCC1)c1ccc(Cl)cc1 1121 TYZHJGCYLYXPSB-UHFFFAOYSA-N 316.810 2.865 30 50 DFEA Cc1cc(C)c(C#N)c(N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)n1 328587986 LBTMDZORLYGXIA-CABCVRRESA-N 312.417 2.773 30 50 DFEA COc1ccc(C#N)cc1COc1ccc(Cl)cc1C(N)=O 152704956 CCPYXBQFPYCQSH-UHFFFAOYSA-N 316.744 2.898 30 50 DFEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)C(C)C 217886289 ZFJUBAQMIFFIMH-LBPRGKRZSA-N 302.326 2.713 30 50 DFEA biogenic CC(C)CN1CCCn2nc(CNc3ccc(C#N)cn3)cc2C1 82115735 AZOJFFQJOXVLBM-UHFFFAOYSA-N 324.432 2.624 30 50 DFEA C=C(C)Cc1c(C)nn(CCC(=O)N[C@@H](CO)[C@@H](C)CC)c1C 252532996 FQZOOHOZXNFUTG-GUYCJALGSA-N 321.465 2.532 30 50 DFEA N#CCCn1ncc2c(N3CC[C@H]4CCCC[C@H]4C3)ncnc21 253369423 CHSMGJCIERRNLS-KGLIPLIRSA-N 310.405 2.756 30 50 DFEA COC(=O)C(C)(C)COc1ccc(Br)cc1C#N 157460274 OBPBWGBFJKVJOE-UHFFFAOYSA-N 312.163 2.899 30 50 DFEA CCC#CCN1CCC[C@@H](CNC(=O)CCc2ccccc2)C1 952976396 QVRPTZILRNVYMJ-IBGZPJMESA-N 312.457 2.861 30 50 DFEA COCCOc1ccc(C(=O)N[C@]2(C#N)CCC[C@H](C)C2)cc1 172310209 GIUCJDZTOZJSMV-KBXCAEBGSA-N 316.401 2.914 30 50 DFEA N#CCN(CC#N)C(=O)c1ccc(Br)cc1Cl 126562782 LKDHSXWVGWEFKR-UHFFFAOYSA-N 312.554 2.592 30 50 DFEA Cc1ccnc(C[C@@H](C)N(C)Cc2cc(C#CCO)cs2)c1 55120581 AQZFUCVNSDBURH-OAHLLOKOSA-N 314.454 2.858 30 50 DFEA OC(=Nc1nnc(CC(F)(F)F)s1)[C@H]1C[C@@]12CCOC2 329552239 ASBIRWNFZYWUIH-LHLIQPBNSA-N 307.297 2.658 30 50 DFEA Cc1ccc(N2CCC[C@@H](Nc3cccc(F)c3C#N)C2)nn1 373977485 KBUVRYLYICESLA-CYBMUJFWSA-N 311.364 2.877 30 50 DFEA C=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@](C)(F)C1 295606075 QGVGVEIFPQXBKR-MRXNPFEDSA-N 314.401 2.760 30 50 DFEA C[C@H](c1ccncn1)N(C)Cc1ccc(C#CC(C)(C)O)s1 823652620 NXHNGAODCZDGPN-CYBMUJFWSA-N 315.442 2.854 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@]34CCCC[C@@]3(COC4)C2)N=N1 952881701 QUXZOSOFWOUJDC-IRXDYDNUSA-N 315.417 2.761 30 50 DFEA C=CC[C@H](C(=O)NCc1[nH]cc(C)c(=O)c1C)c1ccccc1 952995248 GEEHOFFUXFMGEM-INIZCTEOSA-N 310.397 2.968 30 50 DFEA Cc1nnc(N2CC[C@@]3(C2)OCc2ccccc23)c(C#N)c1C 302284427 VICNUMYRPRHXJK-SFHVURJKSA-N 306.369 2.601 30 50 DFEA Cc1nnc(/N=C(\O)[C@H](C)N2CCc3ccccc3C2)s1 19855064 DFSJHTQEXPNUEL-JTQLQIEISA-N 302.403 2.881 30 50 DFEA N#Cc1ccc(N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)nc1 129295261 RJVSUAFQGGXUCO-DOMZBBRYSA-N 301.296 2.544 30 50 DFEA COc1ccc(OC)c(NC(=O)c2ccc(C#N)cc2F)c1 4867586 GHFOFGHTLIPSOU-UHFFFAOYSA-N 300.289 2.967 30 50 DFEA C=CCc1cc(C)cc(C)c1OCCOCCN1CCOCC1 20653418 SHDLFYUEXGQJLU-UHFFFAOYSA-N 319.445 2.760 30 50 DFEA CC#CC(=O)Nc1ccc(Cc2nnc3n2CCCCC3)cc1 283932403 YTHWYOUCTLSOEA-UHFFFAOYSA-N 308.385 2.557 30 50 DFEA N#Cc1cccc(C#N)c1N1CC[C@](CO)(c2ccccc2)C1 365704199 OJHQGQXAGBSOBM-IBGZPJMESA-N 303.365 2.570 30 50 DFEA CNc1ccc(Cl)c(/C(O)=N/C[C@@H]2CCCN(C(C)=O)C2)c1 331238072 IFJMAVGOSDPJIS-LBPRGKRZSA-N 323.824 2.945 30 50 DFEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 225495613 HCBFMRXVEBIQBA-SJKOYZFVSA-N 316.401 2.553 30 50 DFEA CSc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1 4419352 HQJPJRKOBBWJGE-LFIBNONCSA-N 310.386 2.830 30 50 DFEA C[C@@H]1C[C@H](/C(O)=N/C[C@@H](CO)Cc2cnn(C)c2)CC(C)(C)C1 328591495 LYWMSRVECKUGOA-KBMXLJTQSA-N 321.465 2.990 30 50 DFEA C[C@@H](c1cccc(C#N)c1)N1CCN(C[C@H]2CCC=CO2)CC1 252488655 IWENFIHKXLHSLD-QFBILLFUSA-N 311.429 2.930 30 50 DFEA Cc1cc(NC(=O)C[C@@H]2OCCc3ccccc32)n(CCC#N)n1 239654145 BMQNOTZGLGCTPD-INIZCTEOSA-N 324.384 2.748 30 50 DFEA CC(C)n1ccc(NC(=O)NCc2cc(F)c(C#N)c(F)c2)n1 877870897 HWVIHDSRDIYZPU-UHFFFAOYSA-N 319.315 2.936 30 50 DFEA C[C@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169972171 TZAKEDJGYFUVMY-AWEZNQCLSA-N 301.239 2.970 30 50 DFEA C=C[C@@](C)(CC)C(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1 408520929 BUKDEHNGONIMIC-BQFCYCMXSA-N 301.434 2.793 30 50 DFEA CCc1cnc(CC/N=C(/O)N2CCOCC3(CCC3)C2)s1 328587423 QDKGLFPRBRWDHZ-UHFFFAOYSA-N 323.462 2.665 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1cccc(C#N)c1 284539057 FYKZTKZCDNOFOU-FGTMMUONSA-N 300.402 2.574 30 50 DFEA Cc1ccnc(N2CCC(NC(=O)c3ccoc3C)CC2)c1C#N 241961383 URYPPPMIURNLEZ-UHFFFAOYSA-N 324.384 2.562 30 50 DFEA N#Cc1c(N)nc2c(c1-c1c[nH]c(CC3CCCC3)n1)COCC2 71730630 PRYGBMYJRBLPMK-UHFFFAOYSA-N 323.400 2.731 30 50 DFEA CC[C@H](CS(=O)(=O)c1ccccc1)Nc1ccc(C#N)cn1 132137439 FNTFJGXMHSCUPN-CQSZACIVSA-N 315.398 2.618 30 50 DFEA C#CCCC1(CCC(=O)N2CCc3cccc(OC)c3C2)N=N1 952882040 RICDIBQSBPNAQO-UHFFFAOYSA-N 311.385 2.936 30 50 DFEA CC(C)(C)OC(=O)N1CCC[C@](C#N)(c2nc(C3CC3)no2)C1 1875290903 HWIABXYRDIWKLP-MRXNPFEDSA-N 318.377 2.739 30 50 DFEA CCc1nn(Cc2cccc3ncccc23)c(=O)c(C#N)c1CC 601912179 LSNOGTYSCIZSQA-UHFFFAOYSA-N 318.380 2.836 30 50 DFEA N#CCC(=O)N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1 188056542 SPDYZLFDFNACCP-NSHDSACASA-N 312.200 2.992 30 50 DFEA Cc1cc(C(=O)N(C)[C@@H](C)CC#N)c(C)n1[C@@H]1CCCOC1 599328847 AEQCMTBHEDNXSS-SWLSCSKDSA-N 303.406 2.831 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3ncccc3Cl)C2)n1 328614116 VJWJNZYEKQKGND-LLVKDONJSA-N 305.769 2.991 30 50 DFEA N#Cc1cccnc1N[C@@H]1CCCN(C2Cc3ccccc3C2)C1 72426680 LVAFDJVYISUHGX-GOSISDBHSA-N 318.424 2.997 30 50 DFEA CC[C@H](C#N)NC(=O)c1ccc(C(=O)c2cccc(O)c2)cc1 189303442 GLASFICQCNEHFN-OAHLLOKOSA-N 308.337 2.655 30 50 DFEA N#Cc1cc(NC(=O)[C@H]2CCCOC2)ccc1Br 297993622 YBMATQCIYNRANU-VIFPVBQESA-N 309.163 2.686 30 50 DFEA COc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1 2993246 DSURLSDBSHMHDJ-MHWRWJLKSA-N 321.354 2.579 30 50 DFEA C=CCc1cc(CN2CCC(=O)NC[C@H]2C)ccc1OCC 55227451 AZZSPTMMEMZYNX-CQSZACIVSA-N 302.418 2.524 30 50 DFEA C=CCN(CC=C)C(=O)[C@@H]1CCCN1C(=O)C1CCCCC1 55402161 ATUIZESRRUHGQE-INIZCTEOSA-N 304.434 2.758 30 50 DFEA CCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO 170007593 JNBGNXQBIYIGMH-UHFFFAOYSA-N 306.211 2.657 30 50 DFEA Cc1cnc(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)o1 170604218 GCQRFMPUUJZZSQ-UHFFFAOYSA-N 309.285 2.923 30 50 DFEA C#CCOc1ccc(CNC2CCN(CC(F)F)CC2)cc1 170626494 PXZVMMJQEDYEPL-UHFFFAOYSA-N 308.372 2.518 30 50 DFEA C#CCCC1(CCC(=O)N(Cc2cncn2C)C(C)C)N=N1 2325886346 PODZGUBLKKWXLP-UHFFFAOYSA-N 301.394 2.513 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CC[C@@H](N)c3ccccc32)N=N1 2325900768 ISJLHCVVHMXMGN-CVEARBPZSA-N 310.401 2.993 30 50 DFEA CC(C)COc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1 170003559 LFOYDSNSIUCWRF-UHFFFAOYSA-N 321.182 2.929 30 50 DFEA CN(C)/C=C/C=C/C(=O)[C@@H]1CCC/C(=C\C=C\N(C)C)C1=O 100311523 JGRQCYCZQOWESW-LNHYSVONSA-N 302.418 2.558 30 50 DFEA Cn1ncc(NC(=O)CCc2ccc(C#N)cc2)c1C(F)(F)F 446373200 PLWICCNAUNVJOG-UHFFFAOYSA-N 322.290 2.882 30 50 DFEA Cc1c(NC(=O)c2ccc(C#N)nc2)cnn1-c1ccccc1F 129525953 IAAHQDLKOVAHKM-UHFFFAOYSA-N 321.315 2.839 30 50 DFEA C=CCNCC[C@H]1CCC(=O)N1Cc1cccc(-n2cccn2)c1 299778698 SIUFRPRYWGJYKZ-QGZVFWFLSA-N 324.428 2.529 30 50 DFEA C#CCCC1(CCC(=O)N2CCN(C)C[C@H]2c2ccccc2)N=N1 952881867 QLFJKIYMBRHRTD-KRWDZBQOSA-N 324.428 2.857 30 50 DFEA COCCOc1ccc(C(=O)N[C@]2(C#N)CCC[C@@H](C)C2)cc1 172310199 GIUCJDZTOZJSMV-RDTXWAMCSA-N 316.401 2.914 30 50 DFEA Cc1c(/C=C2\CCC/C(=C\c3cnn(C)c3C)C2=O)cnn1C 4501428 POYKOUXGSGTAEI-VOMDNODZSA-N 310.401 2.990 30 50 DFEA C[C@H](CC#N)NC(=O)C[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 390834771 YEAGODXYBKQIHY-MGPQQGTHSA-N 323.437 2.878 30 50 DFEA CCOC(=O)c1cnc(C(C)=Cc2cc(C#N)cs2)nc1O 1857529555 GMOGRSLBOKDLGD-UHFFFAOYSA-N 315.354 2.853 30 50 DFEA Cc1c(C(=O)NCCOC2CCCCCC2)cnn1CCC#N 585129053 WOYGTKQZUYNBOT-UHFFFAOYSA-N 318.421 2.574 30 50 DFEA C#CCn1cc(NC(=O)N2CCCC[C@@H]2CCOC(C)C)cn1 2325782006 MXGLLVKQFFKHMU-MRXNPFEDSA-N 318.421 2.718 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3nc(C)ccc3C#N)C2)n1 328614848 XBEPFSSAMRTINB-AWEZNQCLSA-N 310.361 2.518 30 50 DFEA Cc1ccc(N=C(O)CN2CC[C@H](c3nc(C)no3)C2)c(F)c1 329065501 WEZZWOJMRHIBOV-LBPRGKRZSA-N 318.352 2.903 30 50 DFEA C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2sc(C(N)=O)c(N)c21 4660912 PTRLTCQVOYWHED-LURJTMIESA-N 305.403 2.601 30 50 DFEA Cc1c(-c2cc(-c3cc[nH]c3)nc(N)c2C#N)cc(C#N)n1C 71775615 MEFWTFAUAPRXDJ-UHFFFAOYSA-N 302.341 2.716 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)c2cnc3c(c2)CCCC3)C1 91950660 WRIHBWDFAMHTQW-LJQANCHMSA-N 314.429 2.751 30 50 DFEA CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C#N 575447813 BFTGPOIQJWKWKB-HOTGVXAUSA-N 315.417 2.925 30 50 DFEA Cc1nc(N2CC[C@](O)(c3ccccc3)C2)c(C#N)c(C)c1C 670469182 MYQOQYBMSQXSTG-LJQANCHMSA-N 307.397 2.976 30 50 DFEA Oc1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc1 1267634 GTHHZSPINYOXQG-RQZCQDPDSA-N 314.345 2.961 30 50 DFEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1N1CCOCC1 1775975881 LWCVKJCWOVPASA-KGLIPLIRSA-N 313.332 2.793 30 50 DFEA CN1C(=O)[C@](O)(CC(=O)/C=C\c2ccccc2)c2ccccc21 12868492 QBIWXBIFXGLHSQ-JZHDPFOFSA-N 307.349 2.523 30 50 DFEA CC1(C)C(c2ccc(Cl)cc2)=[N+]([O-])[C@@]2(CCCCC2=O)N1O 1830312 LOTHFRPGBMKGEB-INIZCTEOSA-N 322.792 2.962 30 50 DFEA CCOc1cccc(/C=N\NC(=S)NC2CCCCC2)c1O 25663762 AOBPGNQBGUEOBB-BOPFTXTBSA-N 321.446 2.922 30 50 DFEA Cc1cccc([C@@H](CNC(=O)c2cccc(C#N)c2)N(C)C)c1 67803401 GKRWKMNRZLGMBF-GOSISDBHSA-N 307.397 2.899 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc2nc(C)oc2c1 281185701 BYOHWJIIAYTEHL-XJKSGUPXSA-N 300.358 2.847 30 50 DFEA C[C@@H]1CO[C@H](c2cccc(Cl)c2)CN1C(=O)CSCC#N 187037262 VSIDPNDYVIUURT-RISCZKNCSA-N 324.833 2.885 30 50 DFEA Cc1onc(CC(=O)N2CCc3sccc3[C@H]2C)c1C#N 408151874 TZMWTHDSGVMFES-SECBINFHSA-N 301.371 2.605 30 50 DFEA C/N=C(/NC)NCc1ccc(-c2ccc3c(c2)C[C@H](C)O3)cc1 305437080 JFXWZHTUVRNKHC-ZDUSSCGKSA-N 309.413 2.972 30 50 DFEA COc1cccc([C@@H]2C[C@H](O)CN2Cc2ccccc2C#N)c1 225728325 QDIDLWMTRPKQMY-HKUYNNGSSA-N 308.381 2.875 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C3CCCCC3)C2)n1 328613533 SGSQGOVJDADIOZ-CQSZACIVSA-N 304.394 2.845 30 50 DFEA C[C@H]1C[C@H](C)CN(CCOCCOc2ccc(C#N)cc2)C1 4841871 IAJBQDGKWMAFFC-HOTGVXAUSA-N 302.418 2.932 30 50 DFEA C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)[C@@H]1[C@H]2CCC[C@H]21 242389638 ZZDACBVPAFYKIT-NENTXLIVSA-N 320.339 2.788 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCC(=O)NC1CCCC1 208499652 XLUJFULAUZTYKJ-HOCLYGCPSA-N 304.434 2.947 30 50 DFEA COc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1O 12898327 CLGLZVJLOLOJJA-IUMGADTDSA-N 313.382 2.889 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 13285542 VIPNWUSGJYFSSG-INIZCTEOSA-N 315.344 2.967 30 50 DFEA Cc1nc(C2(NC(=O)c3cc(C#N)c[nH]3)CCCCCC2)no1 610497683 VCFNVMNMOIPUMN-UHFFFAOYSA-N 313.361 2.557 30 50 DFEA Cc1nc(C(=O)N[C@H]2[C@@H]3c4ccccc4CC[C@H]32)ccc1C#N 230107856 BCJZKZDKFNPSME-KBAYOESNSA-N 303.365 2.720 30 50 DFEA COc1cc(C)cnc1/C(O)=N/CC1CCN(C2CC2)CC1 329944911 IQPPFLVOKFNNMG-UHFFFAOYSA-N 303.406 2.578 30 50 DFEA CC[C@]1(c2ccc(C)cc2)CC(=O)N(C[C@@H](C#N)CCC#N)C1=O 152410966 MVEVAJVWUIRBTI-DNVCBOLYSA-N 323.396 2.845 30 50 DFEA COc1cccc([C@H]2C[C@@H](O)CN2c2nccc(C)c2C#N)c1 283433833 HNRAKKOWIYFKJB-RHSMWYFYSA-N 309.369 2.583 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NCc1cc(C#N)cs1 331683454 WOEYCYRCFQURDO-HOCLYGCPSA-N 316.430 2.590 30 50 DFEA CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1 241961305 URGUIBOKPACGET-BFHYXJOUSA-N 304.777 2.677 30 50 DFEA N#Cc1cccc(CN2C[C@H](C3CC3)[C@@H](NC(=O)C3CCC3)C2)c1 92080755 RGRWQSWPXNBFOA-MOPGFXCFSA-N 323.440 2.685 30 50 DFEA O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CO1 1875373087 TWUFURSXMGEAOA-YJBOKZPZSA-N 306.365 2.815 30 50 DFEA COc1ccc2c(c1)CN(C(=O)[C@@H]1CO1)[C@H](c1ccccc1)C2 1875372477 GVCDBHHZLQQKLZ-ROUUACIJSA-N 309.365 2.720 30 50 DFEA C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2cc(C#N)cn2C)cc1 952988762 PBGYIZVJDHKTDL-GFCCVEGCSA-N 322.368 2.664 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N(C)[C@@H](C)c1ccncc1 281898689 XBKWHOKMDJDVPN-IMJJTQAJSA-N 303.406 2.765 30 50 DFEA C#CCCCC(=O)Nc1cnn(Cc2nc3ccccc3n2C)c1 585079430 GWRNQMVVSKRLLY-UHFFFAOYSA-N 321.384 2.560 30 50 DFEA C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(Br)cc1 16513008 SEDLFYSLBUWMND-RQZCQDPDSA-N 321.178 2.677 30 50 DFEA C#C[C@@](C)(CC)NCC(=O)Nc1cc(OC)c(Cl)cc1OC 852100964 LSJVAYOYXHOSGM-INIZCTEOSA-N 324.808 2.687 30 50 DFEA COc1ccc(C2(CNC(=O)CC#N)CCCC2)cc1OC 341169 KGDYWNIGJJQVOG-UHFFFAOYSA-N 302.374 2.545 30 50 DFEA COC(=O)[C@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1 100452730 CAVRULLYVXFBCK-INIZCTEOSA-N 301.386 2.633 30 50 DFEA COc1cc2sc(S)nc2cc1B1OC(C)(C)C(C)(C)O1 170004982 PPPGBNLDWMHUMQ-UHFFFAOYSA-N 323.248 2.893 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1cscn1 328631002 QKXYGOVXQRHRAG-TZMCWYRMSA-N 320.418 2.636 30 50 DFEA CN1CC[C@@H](C/N=C(/O)C2=COCCC2)[C@@H]1c1cccnc1 328639233 WTRKADUFQOOLET-HOCLYGCPSA-N 301.390 2.725 30 50 DFEA Cc1cccc([C@H](CNC(=O)c2cccc(C#N)c2)N(C)C)c1 67803403 GKRWKMNRZLGMBF-SFHVURJKSA-N 307.397 2.899 30 50 DFEA N#Cc1cccnc1N1CCC[C@@H](c2nccn2CC2CC2)C1 95511178 ZLRXGFGNBAYXRO-MRXNPFEDSA-N 307.401 2.944 30 50 DFEA C=CC[C@]1(CO)CCCN(Cc2noc(C3CCCC3)n2)C1 92076880 CBYCCSWTMMSQGM-KRWDZBQOSA-N 305.422 2.878 30 50 DFEA CC(C)[C@H](NCC(=O)NC1(C#N)CCCCC1)C(F)(F)F 809379012 DHYAWDXMVYFTKP-LBPRGKRZSA-N 305.344 2.506 30 50 DFEA CN(C)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 19771330 NDLLJTDAVBBONE-LTGZKZEYSA-N 322.456 2.904 30 50 DFEA CC(C)(C)c1nc2cncc(B3OC(C)(C)C(C)(C)O3)c2o1 169794265 GQTVNLJNJHGIPC-UHFFFAOYSA-N 302.183 2.820 30 50 DFEA Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)NC(C)C 405145566 MKLHYNOHYSTGHI-UHFFFAOYSA-N 318.226 2.824 30 50 DFEA CC(C)(NC(=O)c1ccccc1)c1noc(CCCCC#N)n1 594531188 OQSZMEOGANHTCP-UHFFFAOYSA-N 312.373 2.971 30 50 DFEA CN1Cc2cc(OCc3cn4ccccc4c3C#N)ccc2C1=O 350185099 TXTAYIXSXGPKFO-UHFFFAOYSA-N 317.348 2.976 30 50 DFEA CN(CCCNC=C1C(=O)CC(C)(C)CC1=O)c1ccccc1 121039666 RZRCKODAZVWTEO-UHFFFAOYSA-N 314.429 2.945 30 50 DFEA Cc1cc(C#N)cc(NC(=O)N2CCC[C@H](N3CCCC3)C2)c1 456013661 WZJBUXLIVLSDPR-KRWDZBQOSA-N 312.417 2.959 30 50 DFEA C[C@@](CO)(NC(=O)Cc1ccc(C#N)cc1)C1CCCCC1 189118889 LWVDOGHKRZGFOS-SFHVURJKSA-N 300.402 2.548 30 50 DFEA C#CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21 4386830 LUAKIDJZYCKVHN-UHFFFAOYSA-N 307.353 2.625 30 50 DFEA C=C(C)COc1cccc(C(=O)N2CCC[C@@H](C(=O)O)C2)c1 55099384 KJLVEQJUIXSDDL-CQSZACIVSA-N 303.358 2.578 30 50 DFEA Cc1nc(CN2CCN(CCCC(C)(C)C#N)CC2)cs1 174816228 USQJQALDVLEFFN-UHFFFAOYSA-N 306.479 2.899 30 50 DFEA CC(C)c1ccc(C#N)c(NC(C)(C)CN2CCN(C)CC2)n1 670438870 FYDANYLJICUVTP-UHFFFAOYSA-N 315.465 2.515 30 50 DFEA C#CCCC1(CCC(=O)N2CC(O[C@H](C)C(F)(F)F)C2)N=N1 1875381944 LZVQDEYTIKGUQL-SNVBAGLBSA-N 317.311 2.520 30 50 DFEA CC(C)(C)OC(=O)N1CCN(Cc2ccccc2C#N)CC1 298287895 GJMBMBGKTVAUMR-UHFFFAOYSA-N 301.390 2.611 30 50 DFEA COc1cc(C[C@@H]2CO2)c2c3c(c(=O)oc2c1OC)CCCC3 3132324 KPFVRHGXLPWTHU-LLVKDONJSA-N 316.353 2.630 30 50 DFEA CCOC(=O)c1sc(/N=C/N(C)C)c(C(=O)OCC)c1C 100399902 JYRNBBRAGVXLCQ-OVCLIPMQSA-N 312.391 2.631 30 50 DFEA Cc1n[nH]c(C)c1CN1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 1875366718 BFPJZMQUOLGGIC-UHFFFAOYSA-N 317.242 2.790 30 50 DFEA CCn1c(SCC(=O)N2CCC[C@H]2C#N)nc2ccccc21 1875370121 CAEGQRCCRSWNBY-LBPRGKRZSA-N 314.414 2.663 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCN(C)[C@H]2c2ccccc2)N=N1 952881160 LBBCWMSEQLMRHL-AEFFLSMTSA-N 324.428 2.904 30 50 DFEA C[C@H]1C[C@@H](C)CN(S(=O)(=O)Cc2ccc(F)cc2C#N)[C@@H]1C 408460974 SKNLNIQKTIFTES-FRRDWIJNSA-N 324.421 2.894 30 50 DFEA COc1ccccc1[C@@H](C#N)NC(=O)c1n[nH]c2c1CCCCC2 225605875 ZVEVFNCLULQFQN-OAHLLOKOSA-N 324.384 2.682 30 50 DFEA O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(O)cc1O 5369910 RZHCPZWKVYZHDR-RIYZIHGNSA-N 312.350 2.989 30 50 DFEA N#Cc1cccnc1N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1857733824 ALRMQDFIDHUQBL-OKZBNKHCSA-N 320.396 2.580 30 50 DFEA CCS[C@@H]1CCC[C@H]1NC(=O)c1cnn(CCC#N)c1C 585126408 YKMVGPAFECYTHG-ZIAGYGMSSA-N 306.435 2.509 30 50 DFEA CCn1c(NC(=O)c2ncccc2C)nc2cc(C#N)ccc21 343970734 YIMWJBOYRVQTPB-UHFFFAOYSA-N 305.341 2.884 30 50 DFEA Cc1ccc(NC(=O)C2=Cc3ccccc3C(=[N+]=[N-])C2=O)cc1 4991598 WPKPVBKYGLYFCJ-UHFFFAOYSA-N 303.321 2.619 30 50 DFEA COc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)cc1 100502104 YUKIYLCVWCDSEP-UHFFFAOYSA-N 301.386 2.669 30 50 DFEA COc1ccc(Br)c(B2OC(C)(C)C(C)(C)O2)c1 169808018 RHHZDWKRQWEDAL-UHFFFAOYSA-N 313.000 2.757 30 50 DFEA in-vitro Cc1ccccc1CN1CC(=O)N(c2cccc(C#N)c2)C1=O 170091225 YYRXCYKJZGNADM-UHFFFAOYSA-N 305.337 2.836 30 50 DFEA Cc1cc(C)c(C#N)c(N2CC[C@H](OCc3ccncc3)C2)n1 192900627 DBLBGVSFVILTQJ-INIZCTEOSA-N 308.385 2.761 30 50 DFEA Cc1cc(C(=O)N2CCCN(c3cccc(C#N)n3)CC2)c(C)o1 1772812027 GEJKLNUOGTYUBZ-UHFFFAOYSA-N 324.384 2.516 30 50 DFEA C=CCN1C(=O)COc2ccc(NC(=O)c3ccccc3)cc21 12122652 FVKKHWNHBUVDMP-UHFFFAOYSA-N 308.337 2.850 30 50 DFEA COC(=O)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 18097230 VOZDGJDCMBQCRH-GZTJUZNOSA-N 313.382 2.794 30 50 DFEA C=CCn1cc(CN[C@@H](CO)Cc2ccc(Cl)cc2)c(C)n1 55042499 FHRXIRIPVXJGJJ-QGZVFWFLSA-N 319.836 2.724 30 50 DFEA C=CCn1cc(CN[C@@H](C)c2ccc(-n3cncn3)cc2)c(C)n1 55306916 NQZZNHSUJCVEPB-AWEZNQCLSA-N 322.416 2.809 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@@]1(C)CCCS1 328629500 OVOOMOJKBCOFAZ-UXIGCNINSA-N 309.435 2.740 30 50 DFEA CC(C)C[C@H](O)C1CCN(C(=O)c2cc(F)cc(C#N)c2)CC1 77518051 BMCWQQJPMICIER-KRWDZBQOSA-N 318.392 2.957 30 50 DFEA C=CCN1CCC[C@H]1C(=O)NCCn1c(C)cc2ccccc21 670437103 KWLWAPAYMKLRLT-SFHVURJKSA-N 311.429 2.716 30 50 DFEA O=[N+]([O-])c1ccccc1Oc1ccccc1/C=N/n1cnnc1 241626 HICHFAJLPJCMBA-GIJQJNRQSA-N 309.285 2.861 30 50 DFEA C=C(C)Cn1nc([C@H](C)O)nc1-c1cc(C)nn1C(C)(C)C 1857666919 UQXMAAXILCNIPA-LBPRGKRZSA-N 303.410 2.834 30 50 DFEA C#CCCC1(CCC(=O)NCc2cccc3ncn(C)c23)N=N1 2325891746 CFBZSXLTPUSMPM-UHFFFAOYSA-N 309.373 2.545 30 50 DFEA C=CCNC(=O)c1ccccc1NC(=O)COc1ccccc1 2838361 BVPTWNLVQYNXRK-UHFFFAOYSA-N 310.353 2.620 30 50 DFEA C#CCN(Cc1ccc(C)cc1)C[C@H]1[C@@H]2CN(C(=O)C3CC3)C[C@H]12 102583884 COCNOTZUWKXZRB-OWZKRDHZSA-N 322.452 2.545 30 50 DFEA COC[C@@H]1C[C@H](OC)CN1Cc1ccccc1C(C)(C)C#N 284560871 HFNDHQZHWHJFDZ-HOTGVXAUSA-N 302.418 2.723 30 50 DFEA N#Cc1nccnc1N1CCC[C@H](n2cnc3ccccc32)C1 369003755 PRWNVXPLKGEWSU-ZDUSSCGKSA-N 304.357 2.539 30 50 DFEA N#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1 340080674 SQIFWKVYDHWKLU-XJKSGUPXSA-N 301.296 2.544 30 50 DFEA CCn1cc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cn1 20617628 GZEXLVPUWNYWQB-UHFFFAOYSA-N 306.251 2.503 30 50 DFEA CN(C)[C@H](C(=O)NCc1ccc(C#N)cc1)c1cccc(F)c1 95369665 IHHJCCISCXUYCN-KRWDZBQOSA-N 311.360 2.616 30 50 DFEA C=CC/N=C(\NCC=C)[C@@H](C#N)C(=O)Nc1cccc(Cl)c1 225503576 WVNYJKRDHZTQIW-CQSZACIVSA-N 316.792 2.778 30 50 DFEA CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 6300 HUNXMJYCHXQEGX-UHFFFAOYSA-N 305.341 2.641 30 50 DFEA biogenic,fda COCCOCC/N=C(/O)CC[C@@H](c1ccccc1)N(C)C 328592760 MYPSFZOKKPQXJA-INIZCTEOSA-N 308.422 2.689 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3ccc(C#N)s3)C2)n1 328631461 QZHKPACEVKQOLQ-GFCCVEGCSA-N 315.402 2.871 30 50 DFEA CC(C)=CC[C@@]1(CO)CCCN(Cc2cc(C#N)n(C)c2)C1 91626354 QNCSWKTYQQSHLN-SFHVURJKSA-N 301.434 2.828 30 50 DFEA N#Cc1cccc(N2C(=O)CN(Cc3ccc(F)cc3)C2=O)c1 170091229 YWPURAUMXJCDFD-UHFFFAOYSA-N 309.300 2.666 30 50 DFEA CC[C@H](CC#N)NC(=O)c1cc(Br)cnc1S 408514074 RGDSSQQATJUSIQ-MRVPVSSYSA-N 314.208 2.555 30 50 DFEA CCc1cnc(N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)nc1 204753939 LQYIGGWYJOFRSY-UHFFFAOYSA-N 315.226 2.807 30 50 DFEA CNc1ccc(C#N)cc1NS(=O)(=O)c1ccc(C)cc1F 225554032 PLYSCUZQAJJUDB-UHFFFAOYSA-N 319.361 2.848 30 50 DFEA Cc1cc(=O)[nH]cc1C(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1 132572566 IZXCOODGDOUKLN-NVXWUHKLSA-N 321.380 2.595 30 50 DFEA CCN(CC(=O)Nc1c(F)cccc1F)c1ccc(C#N)nc1 134878822 XXXWANLDCZCEID-UHFFFAOYSA-N 316.311 2.696 30 50 DFEA C[C@H]1CC(=NC(=O)N2CCC[C@H]2c2cc(F)ccc2F)NO1 2325818477 FEFUKCUCBWAVND-ZANVPECISA-N 309.316 2.934 30 50 DFEA N=C(O)C/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328606757 SVLURCWQXAMXOF-RHSMWYFYSA-N 301.390 2.780 30 50 DFEA C[C@@H]1c2ccccc2CCN1/C(O)=N/[C@H]1CCc2c[nH]nc2C1 329841948 KGQDKRGCAJZKFT-DOMZBBRYSA-N 310.401 2.800 30 50 DFEA Cc1ccc(CN2CC(=O)N(c3ccccc3C#N)C[C@H]2C)o1 82097406 WTMLXTIFSKFVOA-CYBMUJFWSA-N 309.369 2.697 30 50 DFEA N#C[C@@H]1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1 96140433 WJUFEXGPOCODDX-ZDUSSCGKSA-N 306.369 2.700 30 50 DFEA N#Cc1ccccc1OCCN1CCC[C@@H]1[C@@H]1CCCC[C@H]1O 281574265 ZGEMUOAQINGELQ-RCCFBDPRSA-N 314.429 2.953 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H]1CCOc2ccccc21 281733126 JZUHREGFWDHAIE-UNEWFSDZSA-N 316.401 2.791 30 50 DFEA C=CCN1C(=O)C2(OCCO2)c2ccc(Cl)c(Cl)c21 8047289 ARNHLQREQQXDEQ-UHFFFAOYSA-N 300.141 2.726 30 50 DFEA COC1CCC(CC/N=C(/O)N2CC3(CCCOC3)C2)CC1 329251916 BSWLRSCSVDRJGB-UHFFFAOYSA-N 310.438 2.608 30 50 DFEA N#Cc1cc(F)c(C(=O)N2CCOC[C@@H]2c2ccco2)c(F)c1 378074510 JCAJBLLKQZTXGN-CYBMUJFWSA-N 318.279 2.643 30 50 DFEA C[C@@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 229967622 WKUYPBGUPZBBBB-SWPKTZRSSA-N 324.315 2.800 30 50 DFEA C#CCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)F 16662185 LNTFPOGGPZVCHK-UHFFFAOYSA-N 318.222 2.534 30 50 DFEA C#CCOc1c(Br)cc(/C=C/[N+](=O)[O-])cc1OC 2866502 PEVQYUUQHNEABB-SNAWJCMRSA-N 312.119 2.717 30 50 DFEA NC1=C(c2ccccc2)C(=O)CN1CCc1c[nH]c2ccccc12 4857809 GYTALTORUGRRAY-UHFFFAOYSA-N 317.392 2.923 30 50 DFEA Cc1ccc(/N=C2/S[C@@H](C(=O)O)CC(=O)N2C)cc1Cl 100262689 ZVWDSIJEPXZSTJ-NIZNLAEJSA-N 312.778 2.684 30 50 DFEA Cc1cnn(CC/C(O)=N/[C@@H]2CCCc3nc(O)ccc32)c1 328904080 ITXHXMWLQSNBRI-CQSZACIVSA-N 300.362 2.716 30 50 DFEA C=CCNC(=O)CN[C@H](C)c1ccc(Br)cc1F 128952933 ZDJSKTOHRGPNIF-SECBINFHSA-N 315.186 2.541 30 50 DFEA C#CCCC1(CCC(=O)N2CCOc3cc(F)ccc3C2)N=N1 952880860 JTDXNLRWARQEME-UHFFFAOYSA-N 315.348 2.902 30 50 DFEA C=C(C)COc1cccc(CN2CC[C@@H](C(=O)NCC)C2)c1 55360460 FCMFFHBCCFDUMS-MRXNPFEDSA-N 302.418 2.600 30 50 DFEA COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1O 2561936 OSMKJFXGYOOPLV-UHFFFAOYSA-N 310.305 2.872 30 50 DFEA N#Cc1ccc(C(=O)NCCc2nc3ccccc3s2)cn1 252489902 KEQQNHPCEKYIAW-UHFFFAOYSA-N 308.366 2.535 30 50 DFEA C[C@@H]1[C@H](c2ccccc2)c2ccccc2CCN1C(=O)[C@@H]1CO1 1875373292 XRPSCCMTULFPSL-MDASCCDHSA-N 307.393 2.991 30 50 DFEA C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)C(=O)Nc1ccc(C#N)cc1 189885616 BPTFULYYUXSFKQ-XPKDYRNWSA-N 311.385 2.676 30 50 DFEA CCn1c(NC(=O)[C@@H]2CCCO[C@@H]2C)nc2cc(C#N)ccc21 189880242 ZQBRTURXSGGKSX-DGCLKSJQSA-N 312.373 2.681 30 50 DFEA C=CCC(=O)N1CC[C@@]2(CCCN(CC3CCCCC3)C2=O)C1 15076196 NJIUAILVXYVUDY-IBGZPJMESA-N 318.461 2.984 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3nc(C)c(C)o3)C2)n1 328620940 HLJRBQYOFZKBDR-CYBMUJFWSA-N 303.366 2.543 30 50 DFEA Cc1[nH]nc2c1NC(=O)[C@H](C#N)[C@H]2c1c(F)cccc1Cl 585145656 PZZBPGVTOKKJEP-XCBNKYQSSA-N 304.712 2.734 30 50 DFEA C#CCCC1(CCC(=O)N2CCOC[C@@H]2c2ccccc2)N=N1 952882173 SBSGJWUSGATZOX-MRXNPFEDSA-N 311.385 2.942 30 50 DFEA C=CCO[C@H]1CCN(C(=O)Nc2nc3ccc(C)nc3s2)C1 1342048867 IOCXTIODVUYPBJ-NSHDSACASA-N 318.402 2.809 30 50 DFEA CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O 1615055362 LKGWKCYSORGSGJ-UHFFFAOYSA-N 324.336 2.797 30 50 DFEA C[C@]1(C#N)CCCN(C(=O)NCCOCc2ccccc2)C1 534634810 WJEYZGNMDICVKD-QGZVFWFLSA-N 301.390 2.538 30 50 DFEA Fc1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1F 109227 BLLGRLAPVBQXGH-VNIJRHKQSA-N 318.352 2.797 30 50 DFEA N#Cc1cnc2nc(SCc3ccc(Cl)cc3)nn2c1N 9483776 GJTBGHAGJVUYMX-UHFFFAOYSA-N 316.777 2.524 30 50 DFEA CC(C)(C)[C@H](C#N)NC(=O)CNC(=O)Nc1cccc(Cl)c1 295100125 KEBBNBWQSUVTSX-LBPRGKRZSA-N 322.796 2.516 30 50 DFEA CC(C)c1nc(C(=O)/C=C/c2cc3c(cn2)OCCO3)co1 585135996 LOWYCCRCHGXQBI-ONEGZZNKSA-N 300.314 2.860 30 50 DFEA CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O 757002527 YQCOPPONWZNBQO-UHFFFAOYSA-N 324.388 2.636 30 50 DFEA CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 169807983 GYLSDPPQNVGXBD-UHFFFAOYSA-N 310.586 2.816 30 50 DFEA in-vitro COc1ccc(C(=O)c2c(N)c(C#N)c3n2CCCCC3)cc1 12420436 ITZHJFLZPYCLCI-UHFFFAOYSA-N 309.369 2.908 30 50 DFEA N#Cc1ccc(Br)cc1N1C[C@H]2[C@@H](O)CC[C@H]2C1 123393834 DQCYXCJIESILGV-SUHUHFCYSA-N 307.191 2.528 30 50 DFEA C[C@H](NC(=O)N1CCc2c(CC#N)cccc2C1)c1cccnc1 602227958 LBXNCPYSEHRQNT-AWEZNQCLSA-N 320.396 2.977 30 50 DFEA Cc1ccc(C#N)c(N(C)CC(=O)Nc2cc(F)cc(F)c2)n1 225505547 XUGVVKDUHVUGRK-UHFFFAOYSA-N 316.311 2.615 30 50 DFEA CC1=C(C)CN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1 382993792 GHZKEULJYHEZRJ-UHFFFAOYSA-N 310.806 2.942 30 50 DFEA N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccc1 4993950 NESITTHOZSRGCX-UHFFFAOYSA-N 319.158 2.926 30 50 DFEA CCOC(=O)/C(C)=N/Nc1ccc(Br)cc1F 6658248 XGDLWCRIJLPAOX-VGOFMYFVSA-N 303.131 2.939 30 50 DFEA COc1cc([N+](=O)[O-])cc(/C=N/CCc2ccccc2)c1O 25667144 FBDRXIOTJJMFKX-GZTJUZNOSA-N 300.314 2.971 30 50 DFEA N#Cc1ccnc(N2CCC(OC[C@@H]3CCCCO3)CC2)c1 283745087 JUXHJTKZYMJOII-INIZCTEOSA-N 301.390 2.508 30 50 DFEA C=CCN(C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O 95080646 GUOIXZLQUVKGAN-UHFFFAOYSA-N 302.330 2.621 30 50 DFEA N#C[C@@]1(NC(=O)[C@@H]2Cc3ccccc3O2)CCc2ccccc2C1 183921449 WXVVPRBCZYWRQY-AZUAARDMSA-N 318.376 2.558 30 50 DFEA CSCC[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1Cl 952995742 XJBIAHQJFBWMAW-SECBINFHSA-N 318.851 2.632 30 50 DFEA C=CC[C@@H](C(=O)N(C)C[C@@H](O)c1cccnc1)c1ccccc1 952995238 FWMUTJPNVRVQGJ-QZTJIDSGSA-N 310.397 2.933 30 50 DFEA CC#CC(=O)N[C@H]1C[C@]12CCc1cc(Br)ccc12 1875370223 GNOYPEAMZMXZQJ-ZFWWWQNUSA-N 304.187 2.545 30 50 DFEA N#C[C@H]1CCCC[C@@H]1Nc1nc(-c2cccnc2)nc2c1CCC2 596441901 ROZNXRHSNDMHIH-CJNGLKHVSA-N 319.412 3.522 30 50 DFEA CCn1c(NC(=O)[C@@H]2CCCO[C@H]2C)nc2cc(C#N)ccc21 189880272 ZQBRTURXSGGKSX-WCQYABFASA-N 312.373 2.681 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@H]1COCCN1Cc1ccc(F)cc1C#N 345825901 BRXKYKNWNLYAOH-KZNAEPCWSA-N 318.392 2.713 30 50 DFEA CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)C1(C#N)CCCCC1 249687684 HNGXHOJJHNKIRU-HZPDHXFCSA-N 303.450 2.936 30 50 DFEA N#Cc1ccc([C@@H](O)CN2CCOc3cccc(F)c3C2)cc1 374560581 JWVHCFQTALCGEA-KRWDZBQOSA-N 312.344 2.625 30 50 DFEA O=C([C@H]1CO1)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 1875373024 RYQRYRLYTMSXAF-DGCLKSJQSA-N 303.255 2.501 30 50 DFEA CSC[C@H](C)C(=O)N1CCC(Nc2ccccc2C#N)CC1 585131526 YFGRXVGJTYAOMO-ZDUSSCGKSA-N 317.458 2.960 30 50 DFEA N#CCC[C@H](C#N)CN1CCC(O)(Cc2cccc(F)c2)CC1 186937081 HOPFZHFIEVAGJS-MRXNPFEDSA-N 315.392 2.639 30 50 DFEA CCCCCCn1c(N)c(C#N)c2ccc([N+](=O)[O-])cc2c1=O 3086300 HUXJUSATPUKZBH-UHFFFAOYSA-N 314.345 2.944 30 50 DFEA Cc1ccc(S(=O)(=O)OC[C@H]2COc3ccccc3O2)cc1 4108029 OTGAYUCEDFKLHW-CYBMUJFWSA-N 320.366 2.540 30 50 DFEA Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)cc1 8684877 VDYBSFMLJIGRSJ-CAOOACKPSA-N 306.822 2.915 30 50 DFEA aggregator C[C@@H](CO)/N=C(/O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 328604207 IXFNDSGOOPRVTO-YXJHDRRASA-N 302.418 2.626 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CC1(C(=N)O)CCCC1 328643789 YXLZBSIQJBJJBS-DGCLKSJQSA-N 320.393 2.550 30 50 DFEA CCCCCCCCCCNC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2 239305899 GEFQZXHANGGTQE-LVQVYYBASA-N 323.433 2.898 30 50 DFEA COCC1(C(=O)N2CCC(C#N)(c3ccccc3)CC2)CCC1 97155958 HCUNFCNBAXYUIE-UHFFFAOYSA-N 312.413 2.887 30 50 DFEA Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3C[C@@H]3[C@@H]3C[C@H]3C2)cc1 254445558 RPAKCUJELCKKTQ-BHTHQVBYSA-N 304.415 2.695 30 50 DFEA Cn1cnnc1[C@@H]1CCCN1c1ccc2cc(C#N)ccc2n1 301949763 DBXMEECBFCOIJP-HNNXBMFYSA-N 304.357 2.576 30 50 DFEA COc1cc(OC(F)F)ccc1B1OC(C)(C)C(C)(C)O1 216717752 YOCDARHNCUBOMQ-UHFFFAOYSA-N 300.110 2.596 30 50 DFEA N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccn1 18284674 WTSUHPKKNKNDRU-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA CC1(C)C[C@@H](/N=C(/O)c2ccc(N3CCC3)nc2)C(C)(C)O1 328598979 POAORVZFSBKCBJ-CYBMUJFWSA-N 303.406 2.942 30 50 DFEA Cc1cc(NC(=O)[C@@H]2C[C@]23CCc2ccccc23)n(CCC#N)n1 253426190 GCIOCOWODOTFEU-LPHOPBHVSA-N 320.396 2.948 30 50 DFEA C=CCN(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1ccn(C)n1 241316855 LVMCSTLMDSZLAP-OAHLLOKOSA-N 318.808 2.990 30 50 DFEA Cc1ccc(S(=O)(=O)NN=C2C[C@@H]3C[C@@H]3[C@H]3C[C@H]3C2)cc1 254445560 RPAKCUJELCKKTQ-MPTQWLOMSA-N 304.415 2.695 30 50 DFEA C=C[C@H]1CCN(C(=O)NCCc2nc3ccc(C)c(C)c3[nH]2)C1 534649851 YUHWOSCLRBDCPT-AWEZNQCLSA-N 312.417 2.940 30 50 DFEA Cn1cc(C[N@@]2C[C@@H]2COc2ccc(C#N)c3ccccc23)cn1 1875379177 OAQCCKVPYKKXKV-MWTRTKDXSA-N 318.380 2.708 30 50 DFEA Cc1cccc(NCCN=C2NC[C@H]([C@H](C)c3ccccc3)N2)n1 1875344503 FYVWDPGIPHMDGA-NVXWUHKLSA-N 323.444 2.523 30 50 DFEA CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(F)(F)F 169978337 VFZJQLKQCNJLIM-UHFFFAOYSA-N 317.116 2.798 30 50 DFEA in-vitro Cc1oc(C#N)cc1C(=O)NCc1nnc(C(C)(C)C)s1 281287486 MMWZDWTVTNSAIG-UHFFFAOYSA-N 304.375 2.539 30 50 DFEA Cc1cc(C#N)ccc1C(=O)Nc1nnc(C(F)(F)F)s1 162469328 FEFHAHVORCCXTC-UHFFFAOYSA-N 312.276 2.989 30 50 DFEA CN1CC[C@@H](N(C)Cc2ccc(-c3ccccc3C#N)cc2)C1=O 265621903 BNHAWMZQVWXOTD-LJQANCHMSA-N 319.408 2.888 30 50 DFEA C#CCCC1(CCNC(=O)COc2cccc3cccnc23)N=N1 2325887300 DWBYWUKWVRINFO-UHFFFAOYSA-N 322.368 2.695 30 50 DFEA C#CCCC1(CCNC(=O)C[C@@H]2CC(=O)Nc3ccccc32)N=N1 2325891596 PSXMEAJTDFFLAE-CYBMUJFWSA-N 324.384 2.584 30 50 DFEA N#Cc1ccc(OC[C@H](O)CN2CCC[C@@H]3CCCC[C@H]32)cc1 229970532 VMRNUWXISBAWNP-YQVWRLOYSA-N 314.429 2.953 30 50 DFEA CCCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)O 170004441 UPYYCUXVGQSRNP-UHFFFAOYSA-N 320.194 2.863 30 50 DFEA C=C(C)CN(CC)C(=O)CN1CCC[C@@H](c2ccncc2)C1 253427517 FURWJTKRSVTKDL-QGZVFWFLSA-N 301.434 2.686 30 50 DFEA C[C@@H](C(=O)N[C@@H](C#N)c1ccc(F)cc1)N1CCCCCC1 331983696 LNNZMOBIVMGXKE-BBRMVZONSA-N 303.381 2.771 30 50 DFEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 229968447 AXLRTSCFEIFQHV-YLTZLHRDSA-N 306.365 2.883 30 50 DFEA N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@@H]5[C@@H]6O[C@H]6[C@@H]6[C@H]5[C@@H]([C@H]34)[C@@H]2[C@@H]16 254309192 MRCSKTQHXVZKJE-JRJVEISXSA-N 306.409 2.837 30 50 DFEA CC1(C)OB(c2ccc(OCC(F)F)cc2F)OC1(C)C 212364554 PZVPRZNMTFCOKK-UHFFFAOYSA-N 302.101 2.769 30 50 DFEA C[C@@H]1C[C@@H](C)[C@@H](C)N(S(=O)(=O)Cc2ccc(F)cc2C#N)C1 408460975 SKNLNIQKTIFTES-JHJVBQTASA-N 324.421 2.894 30 50 DFEA CN(C)c1nccnc1N1CCC(C#N)(c2ccccc2)CC1 1529151127 FKFJKOINNGCTRQ-UHFFFAOYSA-N 307.401 2.604 30 50 DFEA CCCCOc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1 16512956 KGRHXIRDKFWPCF-GZTJUZNOSA-N 300.362 2.703 30 50 DFEA N#Cc1cc(N[C@@H](CO)c2cccc(Cl)c2Cl)ncn1 1421203582 JOJQBEDTMIEDGD-NSHDSACASA-N 309.156 2.801 30 50 DFEA COc1ccccc1-c1noc(C2CCN(CCC#N)CC2)n1 328587551 ATEQRNHRYHYFKN-UHFFFAOYSA-N 312.373 2.838 30 50 DFEA O=S(=O)(O/N=C1/CCCc2occc21)c1ccc(F)cc1 6221619 IULHFUZUUOKYOZ-SSZFMOIBSA-N 309.318 2.865 30 50 DFEA CCOC(=O)/C(C)=N/Nc1nc(C)nc(-c2ccccc2)c1C#N 221528722 XFKQFUPCLLXTQG-SRZZPIQSSA-N 323.356 2.675 30 50 DFEA C[C@H](c1ccccc1)N1CCC(Nc2nccnc2C#N)CC1 301308815 DDLVBMISHNUVBO-CQSZACIVSA-N 307.401 2.986 30 50 DFEA COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)cc1 18208095 AQBPLAKWKKSEEG-INIZCTEOSA-N 323.348 2.870 30 50 DFEA COc1ccc(NC(=S)N/N=C/c2ccc(O)cc2)cc1 2506472 RVDHMNMJQPAYGQ-MHWRWJLKSA-N 301.371 2.721 30 50 DFEA Cc1nc(C)n(C[C@@H]2CCCN(c3ccc(C#N)cc3C)C2)n1 846749492 BRAGACUEVATTEA-QGZVFWFLSA-N 309.417 2.992 30 50 DFEA N#Cc1cccnc1N1Cc2cnn(Cc3ccc(F)cc3)c2C1 67676090 UHNKRUWINULNKR-UHFFFAOYSA-N 319.343 2.857 30 50 DFEA N#Cc1csc(C(=O)Nc2cccc(OCC(F)F)n2)c1 179551939 ALQFCEZKZBFOOQ-UHFFFAOYSA-N 309.297 2.911 30 50 DFEA CNc1ncccc1C(=O)N1CCC(C#N)(c2ccccc2)CC1 97805659 FRYUZBHBXMSBRZ-UHFFFAOYSA-N 320.396 2.821 30 50 DFEA CC(C)(C#N)C(=O)N1CCO[C@H](c2ccc(F)cc2Cl)C1 184269150 YWBWKHXYNKAZPE-ZDUSSCGKSA-N 310.756 2.929 30 50 DFEA COc1cc(OCC(=O)Nc2ccc(C(C)=O)cc2)ccc1C#N 170614884 LZUDNDBXHSEIDX-UHFFFAOYSA-N 324.336 2.787 30 50 DFEA N#CCCn1ccc(NC(=O)Nc2ccc3c(c2)C(=O)CCC3)n1 186620039 JJVQMVMJRYCNSU-UHFFFAOYSA-N 323.356 2.960 30 50 DFEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1F 169951814 BWDLQSGNBUZBJF-UHFFFAOYSA-N 314.549 2.565 30 50 DFEA CCN1CCN(C(O)=Nc2cscc2C)C[C@@H]1c1ncc[nH]1 328631491 RBCUCGZFLHQSPL-CYBMUJFWSA-N 319.434 2.704 30 50 DFEA C[C@@H](CN1CCC[C@@H](C)C1)NC(=O)Nc1cccc(C#N)c1 229636202 FPWGMJQFHGZLAC-KGLIPLIRSA-N 300.406 2.800 30 50 DFEA COc1cccc([C@H]2C[C@H](O)CN2c2nccc(C)c2C#N)c1 283433837 HNRAKKOWIYFKJB-WMLDXEAASA-N 309.369 2.583 30 50 DFEA CCOC(=O)c1sc(CNc2cccc(C#N)n2)nc1C 610542304 RTDLIFBUGJMLNU-UHFFFAOYSA-N 302.359 2.507 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2ccc(OC)cc2OC)C1 91907983 NSCCJFBMSJVABE-SFHVURJKSA-N 319.401 2.947 30 50 DFEA CN(C)Cc1cc(O[C@@H]2CCN(c3ccc(C#N)cc3)C2)ccn1 888076746 WKUHSLOMLFWHJR-LJQANCHMSA-N 322.412 2.673 30 50 DFEA N#Cc1ccc(N2CCC(N[C@@H]3CCC[C@H](CO)C3)CC2)cc1 414326437 ANOMJIKBSOPFGA-FUHWJXTLSA-N 313.445 2.668 30 50 DFEA N#Cc1ccc(SCC(=O)NCC(F)(F)F)c(Cl)c1 154181274 NTHTVXIQHAQREC-UHFFFAOYSA-N 308.712 2.982 30 50 DFEA CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(C#N)cc2)CC1 15601373 SKVGOMPWMSJOJE-UHFFFAOYSA-N 313.401 2.781 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccc(-n3ccnc3C)nc2)N=N1 2325892517 PYXAKYZACSJFBO-UHFFFAOYSA-N 322.372 2.870 30 50 DFEA CCn1ccc(CC(=O)N(c2cccc(C#N)c2)C2CCC2)n1 953023401 QVBJUDJIDGJEAP-UHFFFAOYSA-N 308.385 2.903 30 50 DFEA Cc1nc(C/C(O)=N/[C@H]2CCCO[C@@H]2c2cnn(C)c2)cs1 328642206 YGBCMAVFWAPQLM-DZGCQCFKSA-N 320.418 2.604 30 50 DFEA N#CCCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@@H]1C(=O)O 36563349 SZHHVPOCAABCBR-HOTGVXAUSA-N 314.385 2.820 30 50 DFEA O=C[C@@]12[C@H]3[C@@H]4C=CC[C@@H]4[C@H]4[C@H]3[C@H]3[C@H]5[C@@H]6[C@H](CC[C@@H]6[C@H]31)O[C@H]2[C@@]45F 254790815 LKMKWKSTOODVSM-GWIROKCNSA-N 312.384 2.631 30 50 DFEA C#CCCC1(CCC(=O)NCCCN2CCC(C)CC2)N=N1 952880102 BZOUVSAZEOMCCJ-UHFFFAOYSA-N 304.438 2.580 30 50 DFEA C(#Cc1cn[nH]c1)c1ccc(CN[C@@H]2CCCc3c[nH]nc32)cc1 1875284825 OQHNDMVTWHQYTN-GOSISDBHSA-N 317.396 2.700 30 50 DFEA C=CCN1CCN(C(=O)[C@@H](C)Oc2cccc3ccccc23)CC1 12380422 QNSWCWBLZOLSTH-MRXNPFEDSA-N 324.424 2.937 30 50 DFEA CC#CC(=O)N[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 801148923 UIJGZDDLXXLYSU-SFHVURJKSA-N 304.349 2.970 30 50 DFEA COc1ccc(NC2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1 4819000 SBBRZBPKGGQWMH-UHFFFAOYSA-N 322.364 2.960 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(Cc3nccn3C(C)C)C2)n1 328624134 JSNOUGIRWYYLGD-AWEZNQCLSA-N 316.409 2.715 30 50 DFEA Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(C4CC4)C3)C2)n1 77564580 QBCSMOVGWIUHRV-IBGZPJMESA-N 324.428 2.633 30 50 DFEA N#Cc1ccnc(N2CC[C@](O)(Cc3cccc(Cl)c3)C2)c1 367338616 CCVPSAFZKUXIHS-KRWDZBQOSA-N 313.788 2.791 30 50 DFEA C=C(C)CNC(=O)NCc1cccc(NC(=O)c2ccncc2)c1 162913121 ZZEDIYFEJHTBMV-UHFFFAOYSA-N 324.384 2.709 30 50 DFEA C#CCCC1(CCC(=O)N2CCO[C@H](CC(F)(F)F)C2)N=N1 952879200 BOLVVWNWRMERNV-LLVKDONJSA-N 317.311 2.522 30 50 DFEA N#Cc1cccc(NC(=O)Cn2ccc(-c3nccs3)n2)c1 225501255 GNPONYQHSYWJHB-UHFFFAOYSA-N 309.354 2.517 30 50 DFEA O=S(=O)(N/N=C/c1cccs1)c1ccc(Cl)cc1 441996 OFPWUGXHTYRDDK-MDWZMJQESA-N 300.792 2.714 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cccc(C#N)c2)cn1 328624400 JVKNHEWZFMVIGV-DLBZAZTESA-N 324.384 3.000 30 50 DFEA CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1O 285011 HJRLRUXMOJPATO-KRWDZBQOSA-N 308.337 2.746 30 50 DFEA Cc1ccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1 8557606 GUFKQWPIPBYLLL-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)c1 348255598 GTZQXCRHGHZNGF-SJORKVTESA-N 310.328 2.645 30 50 DFEA N#Cc1cccc(CN2CCC3(CCC(=O)N(C4CC4)C3)CC2)c1 91595927 VFNNFCZKJNWKKH-UHFFFAOYSA-N 323.440 2.925 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@H]4[C@H]5[C@H]([C@H]6C[C@H]64)[C@@H]2[C@@H]53)cc1 257355451 ASKHFMAANFNHMR-JITCHXQCSA-N 316.422 2.847 30 50 DFEA Cc1noc(C)c1CO[C@H]1CCN(c2c(C#N)cccc2C#N)C1 302902529 UDUUHNJXGXLLBF-INIZCTEOSA-N 322.368 2.830 30 50 DFEA Cc1c(F)cccc1S(=O)(=O)N(CCC#N)CC(F)(F)F 192124180 ISXCMFPKXQZCSQ-UHFFFAOYSA-N 324.299 2.601 30 50 DFEA Cc1cccc(NC2CCN(C(=O)c3ccnc(C#N)c3)CC2)c1 193335578 JYAVRLGOYHJLBV-UHFFFAOYSA-N 320.396 2.978 30 50 DFEA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]21 169684034 NZIYZMMELVLAPN-JHNDHUHGSA-N 304.349 2.816 30 50 DFEA CCOc1ccc(/C(O)=N/c2cccc(-c3nnn[nH]3)c2)cc1 34066592 GRJFCJSJGKODJK-UHFFFAOYSA-N 309.329 2.902 30 50 DFEA O=[N+]([O-])c1ccc(OC[C@H]2CO2)c(OCc2ccccc2)c1 141347352 JQPUUZRWDVLPNO-CQSZACIVSA-N 301.298 2.951 30 50 DFEA in-vitro C[C@@H](C(=O)[C@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1 170652281 BLNXXEAAIRNYDH-OCCSQVGLSA-N 310.353 2.868 30 50 DFEA Cc1ccc(C#N)c(N2CC[C@@H](C(=O)N(C)c3ccccc3)C2)n1 253419466 UYHNGDSIBWJBIF-MRXNPFEDSA-N 320.396 2.751 30 50 DFEA CN1CC[C@@H](C/N=C(/O)C[C@H]2CCCCO2)[C@@H]1c1cccnc1 328635140 UOJFRMCLYYDYJK-JZXOWHBKSA-N 317.433 2.990 30 50 DFEA C[C@@]1(C#N)CCCN(CC(=O)NCCc2cccc(Cl)c2)C1 670467225 YWBJUDGAGSJKOU-KRWDZBQOSA-N 319.836 2.624 30 50 DFEA Cc1cccc(NCCN=C2NC[C@@H]([C@H](C)c3ccccc3)N2)n1 1875344505 FYVWDPGIPHMDGA-WBVHZDCISA-N 323.444 2.523 30 50 DFEA N#C[C@@H](CCc1ccccc1)C(=O)N1CC(F)(F)C[C@@H]1C#N 1875370271 IKMOMYUTHSAOKG-ZIAGYGMSSA-N 303.312 2.519 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2Nc2snc(Cl)c2C#N)cnn1C 328613858 ULWJDZFGEQWMMG-WDEREUQCSA-N 323.809 2.652 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)NCc1ncc(C(C)(C)C)o1 332357020 WUOANKQXHZWDIS-WFASDCNBSA-N 321.421 2.753 30 50 DFEA Cc1cc(C)n(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1 238856310 VKIBKIPLUFATSA-UHFFFAOYSA-N 312.222 2.847 30 50 DFEA C#CCCC1(CCC(=O)NC2(C(=O)O)CCC(CC)CC2)N=N1 952876270 JPVRKNUERXJHMA-UHFFFAOYSA-N 319.405 2.882 30 50 DFEA Cn1cc(C[N@@]2C[C@@H]2COc2cccc3ccc(C#N)cc23)cn1 1875378890 KVHJMZOROZNRIZ-HXOBKFHXSA-N 318.380 2.708 30 50 DFEA C[C@H]1CO[C@H](c2cccc(Cl)c2)CN1C(=O)CSCC#N 187037277 VSIDPNDYVIUURT-FZMZJTMJSA-N 324.833 2.885 30 50 DFEA C#CCN1C(=O)S/C(=C/c2cn(CC#C)c3ccccc23)C1=O 1138175 INPPELWMTTTYKE-LFIBNONCSA-N 320.373 2.944 30 50 DFEA CCCCN(C)c1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)cc1 160084528 UYXLHIXKCFFCEF-UHFFFAOYSA-N 322.372 2.642 30 50 DFEA CC1(C)OB(c2ccc(NC3CCOCC3)c(F)c2)OC1(C)C 200732003 LOYFBGGUTAEAIZ-UHFFFAOYSA-N 321.201 2.716 30 50 DFEA C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@@H]1C[C@@H]2[C@@H]3CO1 101715224 VTLYEMHGPMGUOT-XMHJOAAQSA-N 306.409 2.936 30 50 DFEA O=S(=O)(OCC(F)(F)C(F)F)c1ccc(Cl)cc1 2976937 QOFMSQWYDLRAIX-UHFFFAOYSA-N 306.664 2.946 30 50 DFEA COc1c(B2OC(C)(C)C(C)(C)O2)cc(Cl)cc1[N+](=O)[O-] 170003790 AMBLIDVWNLQYQE-UHFFFAOYSA-N 313.546 2.556 30 50 DFEA Cn1cc([C@H]2OCC[C@@H]2/C(O)=N/C[C@H]2Cc3ccccc32)cn1 328639695 WZLVPHACNOMNRP-XOKHGSTOSA-N 311.385 2.794 30 50 DFEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)NCc1ncc(C(C)(C)C)o1 332357016 WUOANKQXHZWDIS-IUODEOHRSA-N 321.421 2.753 30 50 DFEA N#Cc1cccc(OCCN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)c1 337276999 FIKUODKQYIBBNH-GUDVDZBRSA-N 314.429 2.953 30 50 DFEA CC1(C)OB(c2c(Cl)cnn2[C@H]2CCCCO2)OC1(C)C 1525611589 PWEQTBZFEHXPLK-LLVKDONJSA-N 312.606 2.535 30 50 DFEA C[C@H]1CCCCN1c1cccc(B2OC(C)(C)C(C)(C)O2)n1 169968900 HLWDXMUNKIFABA-ZDUSSCGKSA-N 302.227 2.760 30 50 DFEA in-vitro C=CCN1C(=O)/C(=C\N(C(C)=O)c2ccccc2)SC1=S 3130115 YTPDGBLEPYAWSM-JLHYYAGUSA-N 318.423 2.927 30 50 DFEA Cc1oc(C#N)cc1C(=O)N1C[C@H](O)C[C@H]1c1ccc(F)cc1 225494375 AMNOJQAANVNTIW-CJNGLKHVSA-N 314.316 2.547 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc3[nH]cc(C#N)c3c2)N=N1 2325891578 OZDDTJZIANXJJQ-UHFFFAOYSA-N 305.341 2.735 30 50 DFEA C=C(C)CNc1ccc(C(=O)NCc2noc(C(C)C)n2)cn1 20538997 GIGWNKCRJRMTDZ-UHFFFAOYSA-N 315.377 2.506 30 50 DFEA CN(C)C1CCN(c2ccc(C#N)cc2Br)CC1 116942683 OSOWSYVATBOZLZ-UHFFFAOYSA-N 308.223 2.851 30 50 DFEA CO[C@H]1c2ccccc2C[C@H]1NC(=O)[C@@]1(C#N)CC12CCCC2 333309182 LJVLFWNNQJOWGS-GJYPPUQNSA-N 310.397 2.889 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)NCc2ccccc2F)C1 91649783 ACQQSMIXRRKLCU-QGZVFWFLSA-N 306.381 2.686 30 50 DFEA C=CCc1cc(CN2CC[C@H](C(=O)O)C2)cc(OC)c1OCC 820505647 OECRBIZKSPWWGP-HNNXBMFYSA-N 319.401 2.729 30 50 DFEA N#Cc1ncccc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 685940579 OSCNVXQCMSSIMQ-UGSOOPFHSA-N 321.384 2.772 30 50 DFEA C#CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 169681358 FBTVSXCTCXGQIK-UHFFFAOYSA-N 316.769 2.501 30 50 DFEA C[C@]1(c2ccc(Cl)cc2)CC(=O)N(CC#CC2CC2)C1=O 2325772402 NGTIKJMNURLQLQ-QGZVFWFLSA-N 301.773 2.770 30 50 DFEA CC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccc(Br)cc1 1394626 ORKYKERCMQZUBV-GFCCVEGCSA-N 308.175 2.916 30 50 DFEA C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2[nH]nc(C)c21 35170844 XENXGNRLJATJOD-GFCCVEGCSA-N 313.357 2.766 30 50 DFEA N#Cc1ccc(C(=O)N2CCC[C@@H]2c2cccc3c2OCCO3)[nH]1 122959203 UDSTWHNOYGMEAS-OAHLLOKOSA-N 323.352 2.635 30 50 DFEA C=CCCN(C)c1nnnn1C1CC(OCc2ccccc2)C1 952878388 DEJKGORWMDTZID-UHFFFAOYSA-N 313.405 2.606 30 50 DFEA Cc1cccc(C(=O)NCCNc2nc(Cl)c(C#N)s2)c1 225650757 YDQAGWNFJDMFDW-UHFFFAOYSA-N 320.805 2.819 30 50 DFEA Cc1ccnc(N2CCO[C@H](c3cccc(C#N)c3)C2)c1C#N 368480564 CAOVSTMJFVQWMV-KRWDZBQOSA-N 304.353 2.711 30 50 DFEA C#CCCC1(CCC(=O)Nc2ccnn2[C@@H]2CCCOC2)N=N1 2325892855 KOTCEZROSZUUGW-CYBMUJFWSA-N 315.377 2.529 30 50 DFEA C=CCc1ccc(OC[C@H](O)CN2CCCCC2)c(OC)c1 507910 KDRLPZPFWRSDOX-MRXNPFEDSA-N 305.418 2.649 30 50 DFEA biogenic N#C[C@H]1CSCCN1C(=O)C1CC(c2cccc(F)c2)C1 377177896 HSVZSLBHMIIBJN-PIMMBPRGSA-N 304.390 2.787 30 50 DFEA C=CCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(C)c32)cc1OC 46016654 UPOUEFULGISEPM-GFCCVEGCSA-N 313.357 2.766 30 50 DFEA N#Cc1cccc(-c2ccc(C(=O)N3CCC[C@H]3CO)cc2)c1 426584699 MNWSRSWCLGTASN-SFHVURJKSA-N 306.365 2.822 30 50 DFEA Cc1[nH]c(CN2CCC([C@@H](C)N3CCCC3)CC2)cc1C#N 670447936 CBDBKITWCYBIAM-OAHLLOKOSA-N 300.450 2.891 30 50 DFEA N#Cc1cccc(/C=C/C(=O)N2CCC([C@H]3CCCO3)CC2)c1 187532593 OPZMFLLVUFCBJW-IPLHWJFFSA-N 310.397 2.989 30 50 DFEA C=CCn1cc(CN2CCC[C@@H](OCc3ccccn3)C2)cn1 1506425883 SLZNFVFJRMILPH-GOSISDBHSA-N 312.417 2.645 30 50 DFEA COc1cccc(/C=N/NC(=S)Nc2ccccc2)c1O 491653 AGFSOPAIQRPBHK-MHWRWJLKSA-N 301.371 2.721 30 50 DFEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Br)c1 275816 BLBWCVKSXVMBQQ-GFCCVEGCSA-N 309.163 2.666 30 50 DFEA Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1=C(CCCC1=O)N2 4488248 GYJISTGIVNUIHE-HNNXBMFYSA-N 316.311 2.887 30 50 DFEA CC(C)c1noc([C@@H](/N=C(/O)[C@@H]2CCCO2)C2CCOCC2)n1 328613503 SEPMAVDRPHCYRF-STQMWFEESA-N 323.393 2.796 30 50 DFEA C#CCCCC(=O)N[C@H](C)c1ccc(N2CCCNC2=O)cc1 291527102 SGCFWGCVZGFHMK-CQSZACIVSA-N 313.401 2.587 30 50 DFEA CC(C)(C)OC(=O)N1CCC[C@@](C#N)(c2nc(C3CC3)no2)C1 1875290902 HWIABXYRDIWKLP-INIZCTEOSA-N 318.377 2.739 30 50 DFEA N#CCc1ccccc1CC(=O)Nc1c[nH]nc1-c1nccs1 1875265293 QYYWPMCOJLGULN-UHFFFAOYSA-N 323.381 2.780 30 50 DFEA CCC[C@]1(C)C(=O)NCCN1Cc1ccc(Cl)cc1C#N 187337646 LZYRDLVTSAOXCY-MRXNPFEDSA-N 305.809 2.702 30 50 DFEA CN(Cc1cccnc1)C[C@@H]1CCN(Cc2ccc(C#N)o2)C1 190473511 KWVWRKMGMMUTQZ-INIZCTEOSA-N 310.401 2.500 30 50 DFEA CCCN(CC#Cc1ccccc1)C(=O)c1cc(C)[nH]c(=O)c1 67908843 TZBMSYCDWFLYNR-UHFFFAOYSA-N 308.381 2.587 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(C(=O)CCc2cccs2)C1 91997378 BYTNEBVEIJKWDR-INIZCTEOSA-N 307.415 2.950 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3nc(C)nc(C)c3C)C2)n1 328609903 GBSZIPHJTJKFMD-AWEZNQCLSA-N 314.393 2.658 30 50 DFEA C[C@H]1CN(c2cccc(Cl)c2)CCN1c1ncncc1C#N 585142576 ZGASFBTTXJLOPC-LBPRGKRZSA-N 313.792 2.717 30 50 DFEA C#CCCC1(CCNC(=O)C[C@H]2CCCc3oc(C)nc32)N=N1 2325887335 HFKYVUJNZLUAGF-CYBMUJFWSA-N 314.389 2.875 30 50 DFEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c[nH]c3ccccc13)[C@H]1C=C[C@H]2CC1 100175979 AKFHCKXNAMBAKX-RPFHUSMNSA-N 319.364 2.699 30 50 DFEA O=C(/C=C1/NC(=S)N(c2ccccc2)C1=O)c1ccccc1 100930545 OMFJZCFZTVVTQS-SDNWHVSQSA-N 308.362 2.675 30 50 DFEA CC1(C)CCCN(Cc2nc(CC(F)(F)F)no2)[C@@H]1C#N 444716788 HCLNOJCQUXYIKC-SECBINFHSA-N 302.300 2.689 30 50 DFEA CN1C(=NCc2ccccc2)NC[C@@H]1C(F)(F)C(F)(F)F 1875278880 ROOMCDDDNQFZQF-SNVBAGLBSA-N 307.266 2.644 30 50 DFEA C=CCN(Cc1cc(C2CC2)no1)S(=O)(=O)c1cccs1 663930776 OHMDIOOQQUJXQT-UHFFFAOYSA-N 324.427 2.990 30 50 DFEA Cn1cc([C@H](O)C[C@H]2CCCN2Cc2ccc(CC#N)cc2)cn1 784248478 JDODXVDHIKKUCJ-RTBURBONSA-N 324.428 2.574 30 50 DFEA Cc1nnc([C@]23CCC[C@H]2CN(c2ccc(F)cc2C#N)C3)o1 912373549 NNRZZDMPGKTWDE-GUYCJALGSA-N 312.348 2.947 30 50 DFEA CCOC(=O)C1CCN(CCCOc2ccc(C#N)cc2)CC1 6703373 OOTXFMYUZROWAG-UHFFFAOYSA-N 316.401 2.602 30 50 DFEA 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 254595926 QYMUEUYHDQMJII-HMHFZLCMSA-N 308.377 2.938 30 50 DFEA Cc1cc(CN(C)Cc2ccc(C#CC(C)(C)O)s2)no1 670443370 CEMNFAQBUVDQJO-UHFFFAOYSA-N 304.415 2.799 30 50 DFEA C#CCCC1(CCC(=O)N2CC[C@H](n3cc(Cl)cn3)C2)N=N1 952882552 VEVLWFFNJJSDHG-ZDUSSCGKSA-N 319.796 2.666 30 50 DFEA Cc1cc(NC(=O)c2ccc(C#N)nc2)cc2sc(N)nc12 952990209 HGSMWJLOHTWXRQ-UHFFFAOYSA-N 309.354 2.706 30 50 DFEA N#Cc1cn(Cc2nnc(-c3ccco3)o2)c2ccccc2c1=O 170617976 UTWXEOZFCBTVLV-UHFFFAOYSA-N 318.292 2.564 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1CC(=O)NCc1ccccc1OC 1529174488 WIUGFANTIGMGSI-NVXWUHKLSA-N 314.429 2.907 30 50 DFEA C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(C)cc32)SC1=S 1178801 SGDDHWHWRMDELY-QXMHVHEDSA-N 316.407 2.705 30 50 DFEA C=CCn1c(SCc2ccccc2)nc(O)c(CC)c1=O 16513467 LMFKYVISNHAPRS-UHFFFAOYSA-N 302.399 2.990 30 50 DFEA N#Cc1ccnc(N2C[C@@H](O)C[C@H]2c2cc(F)ccc2F)c1 253394553 MEFDMFCTSYMAMW-WFASDCNBSA-N 301.296 2.544 30 50 DFEA N#CC1(c2ccccc2)CCN(Cc2ccn3ncnc3c2)CC1 2356169134 LXDPCZOSAZBAFX-UHFFFAOYSA-N 317.396 2.787 30 50 DFEA C/C(=N\O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Cl)cc2)=[N+]1[O-] 7813293 KMNGMFUKLTZDHP-BRYYZUPOSA-N 311.769 2.689 30 50 DFEA Fc1ccccc1/N=C(\S)N1CCN(c2ccccn2)CC1 8830294 RUOUKDXKANVSGF-UHFFFAOYSA-N 316.405 2.960 30 50 DFEA COc1cc(Cl)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O 105728880 ZCPNPEDSXUPRAT-REZTVBANSA-N 317.732 2.974 30 50 DFEA C=C(C)COc1cccc(CN[C@@H](Cc2ccccc2)C(N)=O)c1 55393712 NENFRXKLMLUFHU-IBGZPJMESA-N 324.424 2.828 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Cc2ccoc2)cn1 328630610 QABDXWVFLHVKKL-GOEBONIOSA-N 303.362 2.915 30 50 DFEA COC1(/C(O)=N/Cc2cccc3c2OCCCO3)CCOCC1 328845636 XIMVFIATTCMCTD-UHFFFAOYSA-N 321.373 2.500 30 50 DFEA Cc1ccc(C#N)c(N[C@@H]2CC(=O)N(CCc3ccccc3)C2)n1 72149282 ORZOQZPULIWIMM-QGZVFWFLSA-N 320.396 2.517 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(Cc1cscn1)CC2 91817862 DJHSJUJBZITBFN-UHFFFAOYSA-N 305.447 2.534 30 50 DFEA C=CCCCS(=O)(=O)Nc1ccc(F)nc1Br 1775989142 FFLBJOAYTMJMHO-UHFFFAOYSA-N 323.187 2.691 30 50 DFEA COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC(C)=O 458297 FEZPLXDAHDHHMG-POHAHGRESA-N 323.395 2.954 30 50 DFEA COc1ccc(C(=O)C[n+]2ccc(-c3ccncc3)cc2)cc1 5586783 MGVLQAZYQBFFIN-UHFFFAOYSA-N 305.357 2.928 30 50 DFEA C=C(C)CC[C@H](C)N1CCC(=O)N(CCN2CCCCC2)CC1 11965449 HWUWPRFVYJPSSW-SFHVURJKSA-N 321.509 2.751 30 50 DFEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccn1 19536480 BSNPQOYJZCZKTL-KRWDZBQOSA-N 312.369 2.613 30 50 DFEA CCOC(=O)c1csc([C@@H](C#N)C(=O)C2C3CCC2CC3)n1 2325790722 FPGKOUIYUZQLGT-FOBZMYGMSA-N 318.398 2.932 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1 100519745 WRAPDMAIYMVUNX-HNNXBMFYSA-N 303.383 2.889 30 50 DFEA CCN(CC)CC#C[C@H](CN1CCCCC1)N1CCCCC1 22015504 LQQADROPWMVHTJ-LJQANCHMSA-N 305.510 2.672 30 50 DFEA CC1(C)OB(C2CCN(C(=O)C(F)(F)F)CC2)OC1(C)C 228893676 VAGSMFQXFGYMAW-UHFFFAOYSA-N 307.121 2.634 30 50 DFEA Cc1ccc(C#C[C@H](Cc2ccccc2)N2CCC(O)CC2)nc1 95505147 YSMNZJOSAVMVFR-HXUWFJFHSA-N 320.436 2.810 30 50 DFEA N#Cc1ccccc1CN1CC[C@]2(CCCN(CC3CC3)C2=O)C1 91943810 PCMDBXYXDWYRAM-HXUWFJFHSA-N 323.440 2.783 30 50 DFEA C=CCc1c(C)nc(N)nc1NCc1cncn1CC(C)C 95358571 FMFAPGAAESIRIT-UHFFFAOYSA-N 300.410 2.560 30 50 DFEA COc1ccccc1N1CCN(/N=C/c2ccccc2F)CC1 46636 MVLCSMBIHBQMAE-XSFVSMFZSA-N 313.376 2.990 30 50 DFEA C=C[C@H](C)NC(=O)Nc1cnc(OC)c(Br)c1C 932949174 VTSLUUGMZJSWHE-ZETCQYMHSA-N 314.183 2.857 30 50 DFEA COc1cccc([C@H]2C[C@H](O)CN2Cc2ccccc2C#N)c1 225728353 QDIDLWMTRPKQMY-PKOBYXMFSA-N 308.381 2.875 30 50 DFEA CSC(C)(C)C/N=C(/O)N[C@@H]1CCc2cnn(C(C)C)c2C1 328588613 KLNOWAKPGZTTSS-CYBMUJFWSA-N 324.494 2.967 30 50 DFEA CC1(C)CC(=O)c2sc(NC(=O)c3ccc(C#N)[nH]3)nc2C1 159258978 JVIHQNBPPNWCQA-UHFFFAOYSA-N 314.370 2.750 30 50 DFEA Cc1ncc(Cl)cc1CC(=O)Nc1n[nH]c(C(C)C)c1C#N 2325798680 OMQANUVCMFGHBW-UHFFFAOYSA-N 317.780 2.943 30 50 DFEA CCOc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 74790 NZYVCSYWTJKEQX-UHFFFAOYSA-N 302.355 2.758 30 50 DFEA CCOC1CC2(CCN(C(O)=Nc3ncc(OC)s3)C2)C1 329233605 GZOSUIIKUQSHSF-UHFFFAOYSA-N 311.407 2.588 30 50 DFEA C[C@H]1OCC[C@H]1N/C(O)=N/C[C@@H]1SCCc2ccccc21 330201738 YGOXKKFCSYUHFI-DFBGVHRSSA-N 306.431 2.698 30 50 DFEA C[C@H](O)C[C@H]1CCCN1c1nc2cc(Cl)ccn2c1C#N 286047392 ANPLNOIUSQZBHN-CMPLNLGQSA-N 304.781 2.599 30 50 DFEA Cc1cc(S(=O)(=O)Nc2ccccc2C#N)ccc1[N+](=O)[O-] 179626174 IWANEZORTLFYTM-UHFFFAOYSA-N 317.326 2.576 30 50 DFEA C[C@H](NC[C@@H](CO)Cc1ccoc1)c1ccc(C#N)c(F)c1 883275925 COKQELYBGACEQE-JSGCOSHPSA-N 302.349 2.792 30 50 DFEA CC1(C)OB(c2ccc(CN3CCSCC3)cc2)OC1(C)C 169975174 AZSGZVFIGRBNQM-UHFFFAOYSA-N 319.279 2.535 30 50 DFEA in-vitro C#CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1OCC 4170913 QYBWKUIIKOEGHS-UVTDQMKNSA-N 317.366 2.763 30 50 DFEA COc1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1 4209936 DSLLFSAZYGQUIV-MHWRWJLKSA-N 307.419 2.532 30 50 DFEA N#Cc1c(N)n(-c2ccccc2O)c2nc3ccccc3nc12 199103 CMNFPWCPDUCEII-UHFFFAOYSA-N 301.309 2.733 30 50 DFEA Cc1cc(N2CCN(c3cccc(O)c3)CC2)nc(C)c1C#N 2356151867 DMCROSMTMFAYFB-UHFFFAOYSA-N 308.385 2.602 30 50 DFEA C=CCN(Cc1ccc(F)cc1)Cc1c[nH]nc1C(=O)OCC 55183340 GGLWTENIFNJKNW-UHFFFAOYSA-N 317.364 2.914 30 50 DFEA Cn1ccnc1[C@H]1OCCC[C@@H]1Nc1ncc(C#N)cc1Cl 275676933 WAXYWKVJHZLISJ-STQMWFEESA-N 317.780 2.672 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@]3(CCCO3)[C@H]2C2CC2)N=N1 1615000553 PYCMCDHPQFZKRO-CVEARBPZSA-N 301.390 2.512 30 50 DFEA C[C@@H](NC(=O)CC#N)[C@H](c1ccccc1Cl)n1cccn1 585087590 QHQMNOCUZHPCIP-IAQYHMDHSA-N 302.765 2.544 30 50 DFEA Cc1noc([C@@H](NC(O)=Nc2ccsc2)C2CCOCC2)n1 328623106 IWGOGAIJSGFVBC-LBPRGKRZSA-N 322.390 2.743 30 50 DFEA COc1ccc(CN/C(N)=N/CCC2=CCCCC2)cc1OC 170621535 UWKBRSMPWUKKJU-UHFFFAOYSA-N 317.433 2.999 30 50 DFEA CC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)C=C(Cl)C1=O 13562221 ZOAHMRCJQVTOSV-WJDWOHSUSA-N 309.774 2.776 30 50 DFEA CCS[C@H]1CCCCN(C(=O)c2cnn(CCC#N)c2C)C1 863948339 LOCOFQUJKYCCQW-AWEZNQCLSA-N 320.462 2.853 30 50 DFEA CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(F)cc1 445639 NCLLXYKXVQDRFV-RQZCQDPDSA-N 320.393 2.679 30 50 DFEA CC(C)c1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1 8584502 DZSMHZZYCBEGAC-UHFFFAOYSA-N 324.384 2.681 30 50 DFEA COc1ccc(Cl)cc1C(=O)/N=C(/N)NC1CCCCC1 71775459 BNQOUPFVEFDTRJ-UHFFFAOYSA-N 309.797 2.726 30 50 DFEA C/N=C(/O)CS[C@@H]1CCCN(c2ccc(F)cc2C)C1=O 328587625 DLOUIPSODICEGA-CYBMUJFWSA-N 310.394 2.949 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)NC1CCOCC1 328621518 HTWDSPNERRVXLU-LLVKDONJSA-N 309.435 2.554 30 50 DFEA C#CCO[C@@H](C)C(=O)Nc1ccc(C)cc1OCC(F)(F)F 294618540 SOTPBABDGJZWGF-NSHDSACASA-N 315.291 2.913 30 50 DFEA C=CCn1nc(C)c(CN2C[C@@H](CCC)[C@H](C(=O)O)C2)c1C 91781062 DRAHFPWINAPIOH-GDBMZVCRSA-N 305.422 2.619 30 50 DFEA N#Cc1ccc(I)cc1Br 95495549 ALJPGCHHLIOAHE-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA in-vitro Cc1nnc([C@]23CCC[C@H]2CN(c2nc(C#N)ccc2C)C3)o1 912381892 KMEBEJODYBNKGL-GUYCJALGSA-N 309.373 2.511 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCCC[C@@H]2n2cccn2)N=N1 2325891574 OVQMWHFYXDJTBV-CABCVRRESA-N 313.405 2.696 30 50 DFEA CCCC(=O)C1=C(N[C@@H](C)CC)CC(C)(C)[C@H](C(=O)OC)C1=O 100319036 KFPSEUITGFOBSN-NHYWBVRUSA-N 323.433 2.786 30 50 DFEA C#CCN(CC=C)C(=O)c1ccc(Cl)cc1NC(=O)CC 55199026 GCGMFYFCCOAULJ-UHFFFAOYSA-N 304.777 2.950 30 50 DFEA CS[C@@H]1CCN(CC(=O)Nc2ccc(N=C(C)O)cc2)C1 328596939 BRPDAORUQOUGAO-CQSZACIVSA-N 307.419 2.670 30 50 DFEA CC[C@H](C#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 601689551 BEGLOMRYBYPSJW-FZQKWOKYSA-N 310.756 2.975 30 50 DFEA Cn1ccnc1[C@H]1CCCN(C(=O)C2(C#N)CCCCC2)C1 365521897 LNGJWFJAYODGHG-AWEZNQCLSA-N 300.406 2.600 30 50 DFEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCSCC1 426715793 AMSIUBOAAZCDNT-UHFFFAOYSA-N 301.411 2.769 30 50 DFEA CC(C)Oc1ccc(C#N)cc1NC(=O)CC(C)(C)C(=O)O 170627454 ZLZSVSCTQQDNHW-UHFFFAOYSA-N 304.346 2.785 30 50 DFEA N/C(Cc1ccc([N+](=O)[O-])cc1)=N/OC(=O)C1CCCCC1 18093576 QFLNZRORBSKESD-UHFFFAOYSA-N 305.334 2.533 30 50 DFEA OCCN1CCCC[C@@H]1C/N=C(/O)c1cccc(Cl)c1F 331288634 ARYPGBRXFCSZIJ-LLVKDONJSA-N 314.788 2.631 30 50 DFEA Cc1nc(C#N)cc(NCCc2ccc(C(F)(F)F)cn2)n1 952992943 TYYRAVNYFLLJLL-UHFFFAOYSA-N 307.279 2.725 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CCCC[C@H]2n2cccn2)N=N1 2325891577 OVQMWHFYXDJTBV-LSDHHAIUSA-N 313.405 2.696 30 50 DFEA N#CC1(NC(=O)Cc2cc(Cl)ccc2Br)CC1 133588369 MGLJRCUULALDLI-UHFFFAOYSA-N 313.582 2.817 30 50 DFEA O=C(O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 316356 AMZAIPJCFMJTPM-UHFFFAOYSA-N 308.289 2.613 30 50 DFEA biogenic Cc1cccnc1CN/C(O)=N/CCCn1cnc2ccccc21 328592291 MVGRSHFFLXJCPT-UHFFFAOYSA-N 323.400 2.834 30 50 DFEA Cn1ccc2ccc(NCCOc3ccc(C#N)cc3)cc2c1=O 253415842 GYVPFDQOVSJABC-UHFFFAOYSA-N 319.364 2.901 30 50 DFEA C=CCc1cc(CN2CCC(N3CCCC3=O)CC2)ccc1O 71757122 CZMBSCTYOHXSFD-UHFFFAOYSA-N 314.429 2.708 30 50 DFEA Cc1cc(N[C@@H]2C[C@@H](C)OC2=O)n2c(nc3ccccc32)c1C#N 241588449 PDHDELBIESWGGL-BXUZGUMPSA-N 320.352 2.784 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](C)N2CCC[C@H](C)C2)N=N1 952882334 PLOKDNQBWMCRRK-LSDHHAIUSA-N 304.438 2.579 30 50 DFEA CSC[C@@H](C)C(=O)N1CCC(Nc2ccccc2C#N)CC1 585131525 YFGRXVGJTYAOMO-CYBMUJFWSA-N 317.458 2.960 30 50 DFEA COC[C@@H]1CCCCN(CCC(=O)Nc2ccccc2C#N)C1 170597097 OICFUVPCDFCMHX-OAHLLOKOSA-N 315.417 2.635 30 50 DFEA C=CCNC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1 5072982 QSCGNNGTAPXGNP-UHFFFAOYSA-N 310.353 2.506 30 50 DFEA CCOC(C)(OCC)c1ncccc1B1OC(C)(C)C(C)(C)O1 169904222 LTEVBICFPHEMKW-UHFFFAOYSA-N 321.226 2.627 30 50 DFEA C=CCNC(=O)CCCc1nc(-c2ccccc2OCC)no1 4488165 HBDZOQKNPQBXJR-UHFFFAOYSA-N 315.373 2.760 30 50 DFEA C=CCN(Cc1ccccc1OCC)C(=O)c1cccc(=O)[nH]1 55283663 PMSCMVFSTKLPDE-UHFFFAOYSA-N 312.369 2.602 30 50 DFEA C=C(C)COc1ccccc1C(=O)N1CCCN2CCC[C@H]2C1 55575711 FCNSXDMWQIIFFX-INIZCTEOSA-N 314.429 2.952 30 50 DFEA CN1Cc2cc(OCCOc3ccc(C#N)cc3)ccc2C1=O 350175126 FTVXOZUGXDZDJA-UHFFFAOYSA-N 308.337 2.602 30 50 DFEA C=CCN(Cc1ccccn1)c1cc(C2CCNCC2)ncn1 67434080 LJRNVAMDJFATQY-UHFFFAOYSA-N 309.417 2.531 30 50 DFEA COc1ccccc1[C@H](C#N)NC(=O)[C@@H]1C[C@H]1c1cccnc1 252474998 QEBNWRXCUUBQDT-XHSDSOJGSA-N 307.353 2.575 30 50 DFEA C[C@@H]1CN(/C(O)=N/CCc2cccc(C#N)c2)C[C@@H](C2CC2)O1 328588219 ZNVRZRGFMCYFBE-DYVFJYSZSA-N 313.401 2.514 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)N=c1cc[nH]cc1F 328633037 SHNQGLKSSOTGMF-JTQLQIEISA-N 320.393 2.854 30 50 DFEA C#CC1(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)CCCCC1 4108752 OHTKDLZIDUKGAG-UHFFFAOYSA-N 320.414 2.523 30 50 DFEA CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CC[C@@H](c2ccccc2)C1 229720334 SROABQGCSYRLFM-SUMDDJOVSA-N 313.445 2.919 30 50 DFEA C#C[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)C(=O)Nc1ccccc12 601014343 FCFDPOZNSMFWRV-KPZWWZAWSA-N 312.369 2.519 30 50 DFEA Cn1cc(C[N@@]2C[C@H]2COc2ccc(C#N)c3ccccc23)cn1 1875379175 OAQCCKVPYKKXKV-HJPURHCSSA-N 318.380 2.708 30 50 DFEA N#Cc1ccnc(Oc2cncc(Br)c2)c1[N+](=O)[O-] 167524012 APGRJCOJGLALOO-UHFFFAOYSA-N 321.090 2.811 30 50 DFEA C=CC[C@@H]1N(C(=O)CCC(=O)c2cnn(C)c2)CCCC1(C)C 281959680 TWYFJRPHEMPPKL-INIZCTEOSA-N 317.433 2.976 30 50 DFEA C#CCCCC(=O)N[C@](C(=O)OCC)(C1CCC1)C(F)(F)F 585124920 AEHYWWIODZUWFD-AWEZNQCLSA-N 319.323 2.570 30 50 DFEA Cc1ccc(/C(N)=N/OC(=O)COc2ccccc2Cl)cc1 5034789 HOLMKEAEVZUZFW-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA N#Cc1cccnc1NCCNCc1cccc2ncccc12 1461110936 ALEREXXSXXEENK-UHFFFAOYSA-N 303.369 2.703 30 50 DFEA Cc1nn(C)c(C)c1NC(O)=Nc1cccnc1OC(C)C 330416436 OIGBGCYEBVHPOD-UHFFFAOYSA-N 303.366 2.877 30 50 DFEA C=CCC1(C(=O)N2CCC[C@H](c3nc(O)n[nH]3)C2)CCCCC1 334030470 KNGSXMYWWNVOIH-ZDUSSCGKSA-N 318.421 2.743 30 50 DFEA N#C[C@@H]1CSCCN1C(=O)c1ccc(F)c(C(F)(F)F)c1 342105734 NJJJAKQQBVCIKX-SECBINFHSA-N 318.295 2.926 30 50 DFEA Cc1nc(CCNC(=O)c2ccccc2C#N)nc2c1CCCC2 223575553 ZGHWWGFRUJMYEW-UHFFFAOYSA-N 320.396 2.508 30 50 DFEA N#Cc1cccc(OCCN2CCC(c3ccnnc3)CC2)c1 1615615228 MAEXHYDOWYTJCC-UHFFFAOYSA-N 308.385 2.607 30 50 DFEA C=C(C)CNc1ccc(C(=O)N2CCC[C@H](COC)C2)cn1 23505301 WHDDPCBYEFJBHL-AWEZNQCLSA-N 303.406 2.568 30 50 DFEA C=C[C@@H](C)CC(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 216541422 GRGYKZXCRIRSFM-JXFSHQFZSA-N 311.447 2.566 30 50 DFEA C[C@@H](CCCC#C[Si](C)(C)C)OC(=O)C[C@@H]1COC(=O)C1 888099459 LAXNJRWMDZNYIG-UONOGXRCSA-N 310.466 2.922 30 50 DFEA Cn1c([C@@H]2CCCN2c2ncccc2C#N)nc2c1CCCC2 275790476 ZGBOYAOFDNUMKL-INIZCTEOSA-N 307.401 2.907 30 50 DFEA CCOc1ccccc1/C=N/n1c(C)nnc1-n1nc(C)cc1C 451939 DKVFUFWQNSGDIE-WOJGMQOQSA-N 324.388 2.670 30 50 DFEA N#Cc1ccnc(N2C[C@H](O)C[C@H]2c2cc(F)ccc2F)c1 253394548 MEFDMFCTSYMAMW-DOMZBBRYSA-N 301.296 2.544 30 50 DFEA Cc1cc(C)c(NC(=O)CN(C)c2cc(C#N)ccn2)c(C)c1 283415462 BFSBLOWWRWETAR-UHFFFAOYSA-N 308.385 2.953 30 50 DFEA C[C@@]1(O)CCN(c2ncccc2C#N)C[C@@H]1Cc1ccccc1 71764071 PPZMAWJURZOGDN-PKOBYXMFSA-N 307.397 2.773 30 50 DFEA CCOc1ccc(C=NN2CCN(c3ccccn3)CC2)cc1 238900794 KBDDHPZWIMESFB-UHFFFAOYSA-N 310.401 2.636 30 50 DFEA CC(C)c1nnc(S)n1CCNc1cccc(F)c1C#N 170639376 DEYHKXSTCDQXQW-UHFFFAOYSA-N 305.382 2.813 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 225495670 HCBFMRXVEBIQBA-YVEFUNNKSA-N 316.401 2.553 30 50 DFEA N#Cc1ccc(N2CC[C@@H](CNc3ccccn3)C2)c([N+](=O)[O-])c1 195513653 UHULTLISCGWGTA-AWEZNQCLSA-N 323.356 2.800 30 50 DFEA N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1cccnc1 18161850 PIFGSBQFZNSNKP-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA CN(C)/N=C/c1ccc(C(=O)C(=O)c2ccc(Cl)cc2)o1 6176755 RFKSWXGKWBVLIR-RQZCQDPDSA-N 304.733 2.894 30 50 DFEA COc1cc(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)on1 328612017 NKRGVSFINNUSFX-IUODEOHRSA-N 302.330 2.766 30 50 DFEA Cc1nc(C#N)c(C#N)n1Cc1ncc(-c2ccccc2F)o1 135487016 JKCKXQZPOGJQQC-UHFFFAOYSA-N 307.288 2.777 30 50 DFEA C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)SC1=S 21487070 XYJKTXTZIPTOBF-XFFZJAGNSA-N 322.367 2.688 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3ccnc(C4CC4)n3)C2)n1 328609544 DVICHIBDHUXLEJ-CYBMUJFWSA-N 312.377 2.610 30 50 DFEA C#CC(CC)(CC)NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1C2=C(C)C 225787642 ZICYFJFBRYHUNY-UGQVUOCMSA-N 317.429 2.988 30 50 DFEA CC(C)c1ccc(C#N)c(N2CCN(c3ccccc3)C(=O)C2)n1 670471131 IUOQYZBTDLWZDJ-UHFFFAOYSA-N 320.396 2.930 30 50 DFEA CC#CC(=O)N(C)[C@H]1CCc2[nH]c3c(F)cc(F)cc3c2C1 1875376880 LVUUCNDZZDPPLP-NSHDSACASA-N 302.324 2.785 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2COc3c(C)cccc3C2)N=N1 952880968 MYOBHUQIYFATNB-OAHLLOKOSA-N 311.385 2.770 30 50 DFEA N#C[C@@]12CCCCC[C@@H]1CN(C(=O)c1ccc3nccnc3n1)C2 1875297378 NMCZDRUWYMOCHK-FZKQIMNGSA-N 321.384 2.571 30 50 DFEA Cc1nc(C2=C(N)N(CCc3ccccc3)CC2=O)sc1C 13692437 UWQFAUIXBBPOFP-UHFFFAOYSA-N 313.426 2.515 30 50 DFEA Cc1noc([C@H]2CCN(c3oc(-c4ccccc4)nc3C#N)C2)n1 1857798814 BRRTXMXURCHAMV-ZDUSSCGKSA-N 321.340 2.899 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCCc3nc(C)ncc32)N=N1 2325885767 LAWGICNCGFHSMN-OAHLLOKOSA-N 311.389 2.634 30 50 DFEA COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)cc1 9110245 AQBPLAKWKKSEEG-MRXNPFEDSA-N 323.348 2.870 30 50 DFEA N#Cc1ccc(N2C(=O)CS[C@H](c3ccccc3)C2=O)cc1 1402931 LSESRFINQDRKHL-MRXNPFEDSA-N 308.362 2.906 30 50 DFEA Cc1nc(C#N)c(NC[C@H](c2ccc(F)cc2F)N(C)C)o1 238950511 YKNKJKKAHBVFMR-CQSZACIVSA-N 306.316 2.848 30 50 DFEA 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 248157898 JHOJRBWBQJIDGN-KYEXWDHISA-N 304.353 2.814 30 50 DFEA N#Cc1cccc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CCC2)c1 213015259 NYAVTZOWXOJQBQ-MOPGFXCFSA-N 323.440 2.781 30 50 DFEA C=CCN1C(=O)S/C(=C/c2cc(C)n(CCOC)c2C)C1=O 2116120 HHGOMAIUIWPQQL-GXDHUFHOSA-N 320.414 2.974 30 50 DFEA COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O 6299155 FABQFIDXBJDRQD-MHWRWJLKSA-N 307.419 2.532 30 50 DFEA N#Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 6703991 FLAOZNNAOZYHMK-CYBMUJFWSA-N 323.327 2.689 30 50 DFEA CCc1c(C)sc(NC(=O)C#Cc2ccccc2)c1C(N)=O 6725426 FRJSQEGLXRNWIR-UHFFFAOYSA-N 312.394 2.708 30 50 DFEA C=CCc1cc(C)c(OCCOCCN2CCOCC2)c(C)c1 20653343 IMRIYEQZHFUCLV-UHFFFAOYSA-N 319.445 2.760 30 50 DFEA CN1CC[C@@H](C/N=C(/O)c2cscn2)[C@@H]1c1cccnc1 328620339 GXRWWRUVBDRBSP-JSGCOSHPSA-N 302.403 2.536 30 50 DFEA C=CCNC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 40069517 JIRMGERKFXIBQI-UHFFFAOYSA-N 310.332 2.718 30 50 DFEA COc1ccc2oc(CNC(=O)c3ccccc3C#N)nc2c1 220420904 RDJNYJIQMJDVLY-UHFFFAOYSA-N 307.309 2.638 30 50 DFEA CN(c1ccc(C#N)cn1)[C@@H](CNC(=O)OC(C)(C)C)C1CC1 408522244 GAYMAEKIULLSFQ-AWEZNQCLSA-N 316.405 2.693 30 50 DFEA N#Cc1ccc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)nc1 1857671997 BNUCLFCOMLJPNO-UHFFFAOYSA-N 315.380 2.949 30 50 DFEA C=C1CCN(C(=O)c2cc(C)c(OCC(=O)O)c(C)c2)CC1 263292783 RLJPMVWNZYYLFX-UHFFFAOYSA-N 303.358 2.559 30 50 DFEA N#Cc1cccc(OCCCCC(=O)Nc2ncccc2O)c1 348816146 YRFJRLQIDJMAFO-UHFFFAOYSA-N 311.341 2.847 30 50 DFEA N#CCc1nc(C(F)(F)F)ccc1I 263623308 GKFSYDMMXVZMPD-UHFFFAOYSA-N 312.032 2.771 30 50 DFEA C=C(C)[C@@H]1C[C@H](C#N)[C@H](C)[C@@H](NC[C@H](O)CN2CCCCC2)C1 1875275075 UURMFVFMVPBDSX-JKEDJMADSA-N 319.493 2.553 30 50 DFEA COc1cccc(-c2nnc(S)n2/N=C/c2ccco2)c1 5911416 UIMCXOSEBWOZGK-OQLLNIDSSA-N 300.343 2.718 30 50 DFEA CC(C)Cc1nnc(N=C(O)CN(C)C(=O)CC2CC2)s1 328591337 JGIPGMICXPXNQS-UHFFFAOYSA-N 310.423 2.583 30 50 DFEA Cc1ccc(OCCC[N+]2C(=O)C(=NO)c3ccccc32)cc1 343516990 WEKBUNLEBZHOAP-UHFFFAOYSA-N 310.353 2.954 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](CN(C)C)c2ccccc2)N=N1 952882426 QTBOOVOGHCKNRT-INIZCTEOSA-N 312.417 2.761 30 50 DFEA CC#CC(=O)N[C@@H](C)[C@@H](c1ccccc1Cl)n1cccn1 1875365941 VBNRPQAYSJBDMY-LRDDRELGSA-N 301.777 2.654 30 50 DFEA C/C(=C/c1cc(F)c(F)c(F)c1)c1nc(C)c(C#N)c(=O)[nH]1 193614366 AAJFDCJXPKEKJK-CLTKARDFSA-N 305.259 2.928 30 50 DFEA Cn1ncc(C#N)c1N1CCO[C@H](c2ccc(Cl)cc2)C1 596084420 ZWDNSKLPSKQHPC-AWEZNQCLSA-N 302.765 2.523 30 50 DFEA CC#CC(=O)N[C@@H]1CCCN(Cc2ccc(CC(C)C)cc2)C1 11878876 MLGZRMUXUDAYRS-LJQANCHMSA-N 312.457 2.989 30 50 DFEA CCCCCCCn1cnc2sc(C(N)=O)c(C)c2c1=O 1789857 JINRSGKWPPILDZ-UHFFFAOYSA-N 307.419 2.836 30 50 DFEA C#CCCC1(CCNC(=O)c2cncc3n[nH]c(C(C)C)c23)N=N1 2325887455 SZYROSDTROFMNX-UHFFFAOYSA-N 324.388 2.777 30 50 DFEA COc1ccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)cc1 79128 VKDKSAWGLJXLSQ-VXGBXAGGSA-N 313.357 2.835 30 50 DFEA C=CCOC(=O)COc1ccc2c(C)c(CC)c(=O)oc2c1 2828785 SIDQXKDSWHQAAO-UHFFFAOYSA-N 302.326 2.772 30 50 DFEA CC(=O)N(C[C@H]1CCCN1Cc1ccc(C#N)s1)C1CC1 328654716 XRXQCQLQERMSBY-CQSZACIVSA-N 303.431 2.595 30 50 DFEA O=C(N1CCCC1)N1CCC[C@H](/N=C(/O)[C@H]2C[C@@H]2C2CC2)C1 329166967 IIIHXJRMBWGWCR-ZNMIVQPWSA-N 305.422 2.669 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCC[C@@H]1[C@H]1COCC[C@H]1O 253396100 KKHXPZVIOOHKJR-BRWVUGGUSA-N 320.820 2.573 30 50 DFEA Cc1ccc(C[C@@H]2S/C(=N\N=C\c3ccco3)NC2=O)cc1 12843869 GNZUBEWFZBQCLW-FBJMNJBLSA-N 313.382 2.752 30 50 DFEA CN1CCN(/C(S)=N/c2cccc(C(F)(F)F)c2)CC1 8829724 UHIBBCNVIXWEDZ-UHFFFAOYSA-N 303.353 2.870 30 50 DFEA O=C(Nc1ccc(C(=O)O)cc1)/C(O)=C/C(=O)c1ccccc1 6660519 RWVYYJZMVVYUFT-GDNBJRDFSA-N 311.293 2.648 30 50 DFEA C=C[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccc(OC)cc1 43763426 UEJRWVJKYXMCCI-WCVJEAGWSA-N 306.358 2.643 30 50 DFEA C=CCn1cc(CN2CCC[C@](CO)(CC(C)C)C2)c(C)n1 55041958 SVSVOCATACTUNH-SFHVURJKSA-N 305.466 2.998 30 50 DFEA C=CCOc1ccc(CN2CCC(N3CCCC3=O)CC2)cc1 71764238 OMXHLDFFVIQRIU-UHFFFAOYSA-N 314.429 2.838 30 50 DFEA O=C1Nc2ccccc2N/C1=C/C(=O)c1ccc([N+](=O)[O-])cc1 100959360 WEFWZXZGYYBOFO-NTEUORMPSA-N 309.281 2.726 30 50 DFEA CC1(C)OB(c2c(Br)ccnc2Cl)OC1(C)C 206168420 NYYSFVYIXRFONW-UHFFFAOYSA-N 318.407 2.797 30 50 DFEA NC(=NOCc1cncs1)c1ccc(N2CCCCC2)cc1 853672572 IHTFZJNZBFKKIZ-UHFFFAOYSA-N 316.430 2.971 30 50 DFEA C#CCCCCC(=O)NCc1ccc(F)nc1Br 952994310 ZEUMCMWNCMGRCK-UHFFFAOYSA-N 313.170 2.793 30 50 DFEA CCCCCC(=O)NS(=O)(=O)c1ccc(C#N)cc1Cl 1875323951 DTBUVBNDGRTAGJ-UHFFFAOYSA-N 314.794 2.597 30 50 DFEA N#Cc1ccc(C[C@@H](C#N)C(=O)N2CCCC[C@@H]2C(F)F)cc1 330403968 MKJMWLYPWYYJGI-LSDHHAIUSA-N 317.339 2.887 30 50 DFEA C=C(C)COc1ccc(NC(=O)[C@H]2CC(=O)N(C)C2(C)C)cc1 952961669 PYQBGZJDQCGTMN-OAHLLOKOSA-N 316.401 2.837 30 50 DFEA C#C[C@@H](CCC)NC(=O)c1ccc(CNC(=O)C=C(C)C)cc1 170611600 HAEGBNXXWANPTQ-KRWDZBQOSA-N 312.413 2.801 30 50 DFEA N#Cc1ccc(N2CCC(N[C@H]3CCC[C@H](CO)C3)CC2)cc1 414326441 ANOMJIKBSOPFGA-WMZOPIPTSA-N 313.445 2.668 30 50 DFEA Cc1ccccc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 449791 SVBJOKPSNJOEPD-MHWRWJLKSA-N 308.790 2.961 30 50 DFEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(c2ncc(Cl)c(C)c2C#N)C1 591630157 ISAKEQDXSNZCRZ-MFKMUULPSA-N 317.780 2.605 30 50 DFEA C=CCN(CC=C)C(=O)N1CCc2c(cccc2C(=O)O)C1 317514394 QTCARAPJNPFSEM-UHFFFAOYSA-N 300.358 2.537 30 50 DFEA Cc1nc(C)c(C(=O)N2C[C@@H](C#N)[C@H](c3ccccc3)C2)nc1C 366422043 RIVAIWISFCRTRU-SJORKVTESA-N 320.396 2.781 30 50 DFEA C[C@H](OC[C@H]1CCCO1)C(=O)[C@H](C#N)c1nc2ccccc2o1 245829490 RIXWJEYHGFXTKH-XQQFMLRXSA-N 314.341 2.588 30 50 DFEA CC(C)C#CC(=O)N1CCc2nnc(-c3cccc(F)c3)cc2C1 952893031 FDAUHYPIRZJJOI-UHFFFAOYSA-N 323.371 2.827 30 50 DFEA O=[N+]([O-])c1ccccc1/C=N/NC(=S)NC1CCCCC1 3281505 HLQCKRKVRWMARX-XNTDXEJSSA-N 306.391 2.726 30 50 DFEA C=C(C)CNC(=O)c1coc(COc2cccc(OC)c2)n1 12467177 PLCAWXYGTROJFN-UHFFFAOYSA-N 302.330 2.568 30 50 DFEA OC[C@H]1C=C[C@@H](/N=C(/O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)C1 328607224 KZLYEPIVJKDQJO-ICUOPCATSA-N 324.783 2.776 30 50 DFEA O=C1C(O)=C(c2ccccc2)S(=O)(=O)[C@@H]1c1ccccc1 4521450 UIVWXNPUCAHAJX-OAHLLOKOSA-N 300.335 2.652 30 50 DFEA COCCN(Cc1cccs1)C(=O)c1ccccc1C#N 55166942 FTHIJZMDMGRPEB-UHFFFAOYSA-N 300.383 2.909 30 50 DFEA CC(C)n1ncc(C(=O)N[C@@H](C#N)c2ccccc2Cl)c1N 253429810 GNTCISJMSCIYBT-ZDUSSCGKSA-N 317.780 2.694 30 50 DFEA CN(C)/C=C(/C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 5197521 MINJRDUWAAWSMT-SSZFMOIBSA-N 315.394 2.746 30 50 DFEA CN(C)CCN(Cc1cccc(C#N)c1)C(=O)[C@H]1C[C@H]2C=C[C@H]1C2 128533682 HWRGRBJEVCYYNX-SNRMKQJTSA-N 323.440 2.661 30 50 DFEA CN(C)C1CCN(c2ccc(Br)cc2C#N)CC1 121860077 AQLQXJNPGJMOJN-UHFFFAOYSA-N 308.223 2.851 30 50 DFEA C#C[C@](C)(CC)NC(=O)c1ccc2c(c1)CCCN2C(=O)C=C 1875372010 TZVZXAOEYYCEOW-LJQANCHMSA-N 310.397 2.684 30 50 DFEA CC(C)c1nc(Oc2ccc(C#N)cc2F)nc(N(C)C)n1 271097611 LXOWGUFCWRKVOY-UHFFFAOYSA-N 301.325 2.864 30 50 DFEA N#Cc1ccc(C2CCN(c3ccc(C#N)c(N)n3)CC2)cc1 896865310 VOKCMEABGTWLDD-UHFFFAOYSA-N 303.369 2.791 30 50 DFEA Cc1cc(C(=O)O[C@H](C)CC#N)nn1-c1c(F)cccc1F 195577014 ZVHHGJXLVRAMIQ-SNVBAGLBSA-N 305.284 2.918 30 50 DFEA COc1cccc(/C=N/n2c(S)nnc2-c2cccnc2)c1 1251441 WVYURWLOERWEQJ-RQZCQDPDSA-N 311.370 2.520 30 50 DFEA N#Cc1cccnc1N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F 253395667 ZMKAULXPORFVDU-WFASDCNBSA-N 301.296 2.544 30 50 DFEA CCCCNC1=C(C(=O)CCC)C(=O)[C@@H](C(=O)OC)C(C)(C)C1 100319625 MRSMYYBPWCPVJH-HNNXBMFYSA-N 323.433 2.788 30 50 DFEA O=C(CN1CCCC1)N(CC#Cc1ccccc1)C1CCCC1 63855394 KEEOBOZNRIFFMS-UHFFFAOYSA-N 310.441 2.905 30 50 DFEA C=CC(=O)N1C[C@H](/N=C(/O)C(F)(F)F)CC[C@H]1C(F)(F)F 328598297 KZBGPCOBXLZUGN-RQJHMYQMSA-N 318.217 2.613 30 50 DFEA C[C@@H](/N=C(/O)c1nccnc1N)c1nc(C(C)(C)C)cs1 330649135 KRSBXWYVLPRFDS-MRVPVSSYSA-N 305.407 2.879 30 50 DFEA N#Cc1cccc(C#N)c1N1CC[C@]2(C1)C(=O)Nc1ccccc12 375520116 CVAQRANTGYQNAD-LJQANCHMSA-N 314.348 2.530 30 50 DFEA C=CCNS(=O)(=O)c1c(C)cc(C)c(Br)c1C 230512634 YPDHPQJUBFPXFC-UHFFFAOYSA-N 318.236 2.839 30 50 DFEA Fc1cc(/C=N/n2c(S)nnc2-c2ccccc2)c(F)cn1 1875258812 QXEHYGBWGMOVHL-CNHKJKLMSA-N 317.324 2.789 30 50 DFEA CC#CC(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1 277332654 GNIVFCGAFKVXRM-CQSZACIVSA-N 308.784 2.756 30 50 DFEA Cc1ccccc1OC[C@H]1CCCN(c2nccnc2C#N)C1 1506407405 RTTOPKYBODTFHW-HNNXBMFYSA-N 308.385 2.952 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)C[C@H]3C=CCC3)C2)n1 328613819 UGCOKPHQQIPACL-UONOGXRCSA-N 302.378 2.621 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)[C@@H]3CC=CCC3)C2)n1 328615783 ZGVHIMJXRVHVRO-ZIAGYGMSSA-N 302.378 2.621 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCCO3)C1 91713096 GKMCJBDUEFHJJS-GOSISDBHSA-N 317.385 2.701 30 50 DFEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2ccnn2C)N=N1 952882042 RGVHFKUSMOOMHV-OAHLLOKOSA-N 313.405 2.829 30 50 DFEA N#C[C@@]1(CO)CC12CCN(Cc1cc3c(F)cccc3[nH]1)CC2 1875288163 POLILHMUQPBCDD-GOSISDBHSA-N 313.376 2.795 30 50 DFEA CC1(C)OB(c2cc(C#N)cc(OC(F)(F)F)c2)OC1(C)C 169956041 MJJRQGMWICLSNN-UHFFFAOYSA-N 313.084 2.756 30 50 DFEA Cc1noc([C@H](/N=C(/O)c2ccsc2)C2CCOCC2)n1 328613182 RAQOWYFBQUMXFC-GFCCVEGCSA-N 307.375 2.912 30 50 DFEA Cc1cc(Cl)c2ncc(C#N)c(NCc3ncn(C)n3)c2c1 225778221 PNIFSFRCTPBFME-UHFFFAOYSA-N 312.764 2.809 30 50 DFEA C#CCCC1(CCNC(=O)c2ccc(OC)c3cnccc23)N=N1 2325900419 YEAQRDIXEPEBMM-UHFFFAOYSA-N 322.368 2.939 30 50 DFEA C=CCn1cc(CNCc2cnn(Cc3ccccc3)c2)c(C)n1 55060865 VDLCWTDAZBNBNT-UHFFFAOYSA-N 321.428 2.912 30 50 DFEA CCCc1ncc(/C(O)=N/[C@H]2CCO[C@@H]2c2nccn2C)s1 328615099 AQQVMBBFWSECIO-GWCFXTLKSA-N 320.418 2.664 30 50 DFEA Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccc(F)c1 71772017 QQDIFLSJMFDTCQ-FIFLTTCUSA-N 314.316 2.579 30 50 DFEA in-vitro Cn1cccc1[C@H]1CCCN1Cc1cnc2ccc(C#N)cn12 179706106 NOCWOGPLHXCTPZ-QGZVFWFLSA-N 305.385 2.882 30 50 DFEA CCCN(Cc1cc(C#CCO)cs1)[C@@H]1CCCC[C@H]1O 822916471 BUVTYTXJJOQGPR-IAGOWNOFSA-N 307.459 2.607 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@H](O)C[C@@H]2c2cccc(F)c2)c1 225682359 PIWXZENJUUBYNJ-QZTJIDSGSA-N 324.355 2.840 30 50 DFEA C#CCCC1(CCC(=O)NC[C@](C)(CC)c2cnccn2)N=N1 2325900332 UJSKIOLTNPQXTL-INIZCTEOSA-N 313.405 2.616 30 50 DFEA C#CCOC(=O)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 4953709 HJCAXSVXHYFKOM-UHFFFAOYSA-N 324.720 2.533 30 50 DFEA COc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2C)cc1 100364292 HLMBGABCYDFMSR-MNDPQUGUSA-N 308.341 2.886 30 50 DFEA C/C(O)=N/[C@]1(c2noc(C)n2)CCN(Cc2ccc(C)s2)C1 328645983 ZXDZZWRBVLRWMX-OAHLLOKOSA-N 320.418 2.826 30 50 DFEA CC(C)Cn1ncc(N=C(O)N2CCC(=O)[C@H](C)C2)c1C1CC1 329291076 QRSDEXFWVZQCOC-GFCCVEGCSA-N 318.421 2.873 30 50 DFEA N#CC1(C(=O)N2CC[C@H](c3c(F)cccc3F)C2)CCOCC1 186178197 CALMQHNCDMPOAL-LBPRGKRZSA-N 320.339 2.601 30 50 DFEA COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12 169935914 MWKGABJHBKAZOW-UHFFFAOYSA-N 312.174 2.926 30 50 DFEA in-vitro CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Nc2ccccn2)cn1 328626586 LXFADMPJZGBWHN-DZGCQCFKSA-N 315.377 2.544 30 50 DFEA C[C@@H](NC(=O)CC#N)[C@@H](c1ccccc1Cl)n1cccn1 585087589 QHQMNOCUZHPCIP-ABAIWWIYSA-N 302.765 2.544 30 50 DFEA C#CCCC1(CCC(=O)N2CCCC[C@H]2c2ccnn2C)N=N1 952882034 RGVHFKUSMOOMHV-HNNXBMFYSA-N 313.405 2.829 30 50 DFEA CC1(C)OB(c2cccc([C@@H](O)C(F)(F)F)c2)OC1(C)C 196570010 CDSZJUQQHUHGLH-LLVKDONJSA-N 302.101 2.582 30 50 DFEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@H]2[C@@H]2CCCO2)N=N1 952882536 VBKMWABKOPHWIY-HOCLYGCPSA-N 315.417 2.902 30 50 DFEA CCOC(=O)/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 203580662 DQKSYIAYDHAHJQ-FMIVXFBMSA-N 302.179 2.562 30 50 DFEA COc1ccc(C2(C#N)CCC3(CC2)OCCO3)cc1OC 4863208 JVEBUABAPDVAKY-UHFFFAOYSA-N 303.358 2.782 30 50 DFEA O=C(/C=C/N(CCO)Cc1ccccc1)C(F)(F)C(F)(F)F 4014708 SNRGSMMXURPXPG-VOTSOKGWSA-N 323.261 2.761 30 50 DFEA CCSC1(C/N=C(/O)[C@@](C)(O)C2CCC2)CCOCC1 328596371 KRBRARCOQKBVHI-AWEZNQCLSA-N 301.452 2.796 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/CCc2ccco2)cn1 328633400 SPVFVILCLYNUIG-LSDHHAIUSA-N 303.362 2.773 30 50 DFEA CC1(C)OB(C2CCN(C(=O)c3ccncc3)CC2)OC1(C)C 228893813 OLRHGVSLXKUSTI-UHFFFAOYSA-N 316.210 2.780 30 50 DFEA Cn1cc(C[N@]2C[C@H]2COc2ccc(C#N)c3ccccc23)cn1 1875379178 OAQCCKVPYKKXKV-QMHKHESXSA-N 318.380 2.708 30 50 DFEA C[C@H]1CCC(=O)N1c1cccc(NC(=O)c2cc(C#N)c[nH]2)c1 952981729 VRDYVMPIAJKPOC-NSHDSACASA-N 308.341 2.654 30 50 DFEA C=CCN(CC1CCCCC1)C(=O)c1cc(C(=O)O)ccn1 263427718 RSSAQDGPLIVPKG-UHFFFAOYSA-N 302.374 2.988 30 50 DFEA N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl 4899217 BXXZBZILWVQMED-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA C=C(C)COc1ccccc1C(=O)NCCc1c(C)n[nH]c1C 55360113 UWTKTMMYDPTHOM-UHFFFAOYSA-N 313.401 2.954 30 50 DFEA N#Cc1c(-c2cccnc2)cc(-c2ccc3c(c2)OCO3)nc1N 67784032 BYJISKIBOVXGJF-UHFFFAOYSA-N 316.320 2.993 30 50 DFEA 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 248157896 JHOJRBWBQJIDGN-JLNYLFASSA-N 304.353 2.814 30 50 DFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2O 263612729 YLTCTXBDDHSLCS-VEAXJEOVSA-N 304.430 2.852 30 50 DFEA Cc1nc(N2CCC[C@@H]2c2ccc(N)nn2)c(Cl)cc1C#N 886085694 KQVZZVSMIVDKGT-CYBMUJFWSA-N 314.780 2.629 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N(C)[C@@H](C)c1ccncc1 281898686 XBKWHOKMDJDVPN-BPUTZDHNSA-N 303.406 2.765 30 50 DFEA C=C[C@@H]1OCC[C@H]1NC(=O)NCCc1c[nH]c2ccc(C)cc12 1251169973 VDVCOXFUTIBICX-SJORKVTESA-N 313.401 2.662 30 50 DFEA C=CCn1cc(CN[C@H](C)c2ccc(-n3cncn3)cc2)c(C)n1 55306919 NQZZNHSUJCVEPB-CQSZACIVSA-N 322.416 2.809 30 50 DFEA C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O 229510182 PIBNPNQMBCENBX-PBFPGSCMSA-N 316.405 2.567 30 50 DFEA CN(C(=O)c1ccc(C#CC(C)(C)O)o1)C1Cc2ccccc2C1 67757412 ZJMGFQWFGZEQAG-UHFFFAOYSA-N 323.392 2.641 30 50 DFEA C[C@H](/C(O)=N/[C@@H]1CCc2c[nH]nc2C1)n1cnc2ccccc21 329847583 MVIQDGYBORVHMP-DGCLKSJQSA-N 309.373 2.834 30 50 DFEA CCn1ccnc1[C@H]1OCCC[C@@H]1/N=C(/O)Cc1cc(C)on1 330340046 XKZJUUDVATXBBC-ZFWWWQNUSA-N 318.377 2.619 30 50 DFEA C=C(C)C(=O)OC[C@H](C)CC(O)(C(F)(F)F)C(F)(F)F 71773471 WNAVFWSIXYHORQ-SSDOTTSWSA-N 308.218 2.988 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2cc(F)ccc2OC)C1 91690208 WBSYCNOWTUWBPM-QGZVFWFLSA-N 321.348 2.717 30 50 DFEA CSCCCNC1CCN(c2nc(C)ccc2C#N)CC1 95388831 ROEZNNOPCIIWSP-UHFFFAOYSA-N 304.463 2.573 30 50 DFEA Cc1nc(C#N)c(N(C)C(=O)c2ccc3c(c2)CCCC3=O)o1 1615613302 HWJCMRFWJJDLAA-UHFFFAOYSA-N 309.325 2.650 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2C[C@H]2c2cnn(C(C)C)c2)N=N1 2325891368 BLJBVXBKPWRVCS-GJZGRUSLSA-N 313.405 2.649 30 50 DFEA Cc1ccccc1OCC(=O)O/N=C(\N)c1ccccc1Cl 4600464 IWGZNCMMQRVUCW-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA CC(C)[C@H](/N=C(/O)[C@H]1CCCCC(O)=N1)[C@H](O)C(F)(F)F 328598921 PBCDUYLDWNVXID-MIMYLULJSA-N 310.316 2.790 30 50 DFEA C=C[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccc(OC)cc1 71786814 UEJRWVJKYXMCCI-LVQVYYBASA-N 306.358 2.643 30 50 DFEA CC(C)(C)NC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 205051419 PMAFOPIZGWGTGD-UHFFFAOYSA-N 303.211 2.514 30 50 DFEA COCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2 4136178 JDLKWSSKHRZVKU-UHFFFAOYSA-N 306.369 2.906 30 50 DFEA CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCCCC2=O)N1O 2859888 MTBGVRPQCGBHAZ-HNNXBMFYSA-N 308.403 2.760 30 50 DFEA C=C(C)COc1ccc(NC(=O)N[C@@H]2CN3CCC2CC3)cc1 96137638 ATLOKIVFUMILRY-QGZVFWFLSA-N 315.417 2.857 30 50 DFEA COc1ccc(C#N)cc1Cn1c2c(sc1=O)CCCC2 152789340 VPPVODCKUPNRHR-UHFFFAOYSA-N 300.383 2.717 30 50 DFEA CC1(C)OB(c2cc(OCC3CC3)c(C#N)cc2F)OC1(C)C 170008738 WEBNNPINQOSLMW-UHFFFAOYSA-N 317.169 2.785 30 50 DFEA CN1[C@H]2CC[C@@H]1CCN(C(=O)Nc1cc(F)c(C#N)cc1F)C2 1073369749 FGZWIOOEIIMUOU-NEPJUHHUSA-N 320.343 2.537 30 50 DFEA Cc1cnc2c(c1)N(C(=O)CCc1ccc(C#N)cc1)CCN2C 1433580751 WLBUUSCZGAQBNA-UHFFFAOYSA-N 320.396 2.677 30 50 DFEA N#CC1(CC(=O)N=c2ccnc(-c3ccccn3)[nH]2)CCCCC1 1875268396 ANERWBNOCKGUTO-UHFFFAOYSA-N 321.384 2.763 30 50 DFEA CCn1cc([C@H]2OCC[C@@H]2/C(O)=N/CCc2cscn2)cn1 328627497 MUBSLNBOTMBBRN-UONOGXRCSA-N 320.418 2.636 30 50 DFEA O/C(=N/C[C@@H]1C[C@H](F)CN1c1cccnn1)c1ccccc1F 328645586 SDCCSKLBWPBFBA-RYUDHWBXSA-N 318.327 2.537 30 50 DFEA COc1ccc(CC2CCN(c3cnc(C#N)cn3)CC2)cc1 123154695 CVRQYKRJJIPBAS-UHFFFAOYSA-N 308.385 2.816 30 50 DFEA C[C@H](NC(=O)c1ccccc1C#N)c1nncn1C1CCCC1 299770956 OIBJRLJQMCBXIA-LBPRGKRZSA-N 309.373 2.756 30 50 DFEA CCOc1c(OC)cc(CNc2cc(C#N)ccn2)cc1OC 341837805 GFZPDZFREISUSF-UHFFFAOYSA-N 313.357 2.981 30 50 DFEA O=C1C(O)=C(c2ccccc2)S(=O)(=O)[C@H]1c1ccccc1 4408933 UIVWXNPUCAHAJX-HNNXBMFYSA-N 300.335 2.652 30 50 DFEA C=CCn1c(N)[n+](CC(=O)c2ccc(C)cc2)c2ccccc21 4640971 PXIVHRITLLMQPC-UHFFFAOYSA-O 306.389 2.888 30 50 DFEA CCN(CC)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 170008835 FQLZDAMKTXRWAJ-UHFFFAOYSA-N 307.218 2.967 30 50 DFEA O=C(c1cc(C2CC2)n[nH]1)N(CC#Cc1ccccc1)C1CC1 67818336 IIEQKKJRGSSROT-UHFFFAOYSA-N 305.381 2.943 30 50 DFEA CN1CC[C@@H](C/N=C(/O)c2cncc(F)c2)[C@@H]1c1cccnc1 328628119 NIINPWAKALLHQJ-BBRMVZONSA-N 314.364 2.613 30 50 DFEA CC(C)(C)[C@@H](C#N)NC(=O)c1cnn(CCC(F)(F)F)c1 253426626 KLBWCBBKOKISPV-SNVBAGLBSA-N 302.300 2.504 30 50 DFEA CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)CCCC1=O 1425777 CANWRCHVDARGEV-UHFFFAOYSA-N 311.385 2.681 30 50 DFEA Cc1ccc(C#N)c(NC[C@@H]2CCN(C)[C@H]2c2cccnc2)n1 368549572 CTPOGLHTFCSYSO-IRXDYDNUSA-N 307.401 2.762 30 50 DFEA N#Cc1cncc(N2CC3(CCOCC3)[C@@H]2c2ccccc2)n1 333672651 NKGDGFJHGDWLHH-KRWDZBQOSA-N 306.369 2.706 30 50 DFEA O=[N+]([O-])c1ccccc1C=NN1CCN(Cc2ccccc2)CC1 238937438 VKBQZSAOIDUDJG-UHFFFAOYSA-N 324.384 2.747 30 50 DFEA C[C@H](C#N)CN(C)c1nc(N(C)C[C@@H](C)C#N)c2ccccc2n1 271651073 RZVXRIMXILUTRB-UONOGXRCSA-N 322.416 2.822 30 50 DFEA CC(=O)N1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2CC1(C)C 216635447 PUQBCKBVYLNHEG-UHFFFAOYSA-N 315.222 2.673 30 50 DFEA O=C1N/C(=N/N=C/c2ccco2)S[C@@H]1Cc1ccc(F)cc1 18209354 WGLAEYIBRKYEBZ-LFMVTYOGSA-N 317.345 2.583 30 50 DFEA COc1ccc2c(c1OC)C1=CC(=O)CC[C@@]13CCN(C)[C@H]3C2 1319003 NTBUZVDJIPAXSX-QFBILLFUSA-N 313.397 2.697 30 50 DFEA CSc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 100573141 XIPUUNDEFVFYOR-XMHGGMMESA-N 312.442 2.960 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3ccc(C#N)cc3F)C2)n1 328614618 WJEKQCVDWZCCRZ-ZDUSSCGKSA-N 313.336 2.953 30 50 DFEA COC(=O)/C=C/C1=C(N)c2ccccc2[C@]1(C#N)c1ccccc1 1400308 CHNPGWFSNSASCS-SGWGQVFISA-N 316.360 2.909 30 50 DFEA CC1(C)CCCN(Cc2nc(CC(F)(F)F)no2)[C@H]1C#N 444716789 HCLNOJCQUXYIKC-VIFPVBQESA-N 302.300 2.689 30 50 DFEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2O 257358900 XBDIPICFPCBNBB-GVIBCLJVSA-N 302.414 2.626 30 50 DFEA N#Cc1cc(Cl)nc(NCCC(=O)NC2CCCCC2)c1 888096084 SHTFGHGQMBYVTO-UHFFFAOYSA-N 306.797 2.858 30 50 DFEA CCc1cnc(N2CCN(c3snc(C)c3C#N)CC2)s1 587986671 PYQJQARYOHMZPF-UHFFFAOYSA-N 319.459 2.669 30 50 DFEA C[C@H]1CC(=NC(=O)c2cncc(-c3ccc4c(c3)CCO4)c2)NO1 765371176 CRKZQSQSATUUNN-NSHDSACASA-N 323.352 2.536 30 50 DFEA CSc1nc(N2CCOCC2)c2c(c1C#N)CCCCC2 19946850 GNNCRDKWDNGWLE-UHFFFAOYSA-N 303.431 2.781 30 50 DFEA Cc1nc2n(n1)[C@H](c1ccc(O)cc1)C1=C(C[C@@H](C)CC1=O)N2 19959681 QEKWRNSNWGZJDI-JDNHERCYSA-N 310.357 2.560 30 50 DFEA CC[C@H](C1=CCCN(Cc2ccccc2C#N)C1)N(C)C(C)=O 65461932 HTZJHEIDJCHNDM-LJQANCHMSA-N 311.429 2.947 30 50 DFEA Cc1ncccc1/C(O)=N/C[C@@H]1CCN(C)[C@H]1c1cccnc1 328619710 GDAMADUGARPGJT-RDJZCZTQSA-N 310.401 2.783 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/C(O)=N/Cc1ccc[nH]1 328613461 SBGLGCGGASJOOP-ZFWWWQNUSA-N 302.378 2.599 30 50 DFEA COCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 298386981 SRDPJBDUWMLTPW-OKZBNKHCSA-N 310.397 2.745 30 50 DFEA CC1(C)OB(c2ccc(OCc3ccncc3)cc2)OC1(C)C 169978312 GBJVVGFDOBYUSE-UHFFFAOYSA-N 311.190 2.960 30 50 DFEA OC(=Nc1ccc(F)cn1)N1CCOC[C@@H]1c1ccccc1 328588336 CCTFNQHYMMIADX-CQSZACIVSA-N 301.321 2.840 30 50 DFEA C=CCOc1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1 4841261 XYBSYYGCSSDWDV-UHFFFAOYSA-N 317.385 2.667 30 50 DFEA C=CCn1c(SCC(=O)NC2CC2)nnc1-c1cccs1 6742292 ZECURPOCVAZOFB-UHFFFAOYSA-N 320.443 2.563 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)N1CCCC1 55413367 PODBUSGDAQYGHZ-HNNXBMFYSA-N 302.418 2.694 30 50 DFEA C/N=C(/O)[C@H](Cc1ccccc1)NC[C@H]1CCO[C@@H]1C(C)C 328623409 JCBAKJCUUBCPES-IXDOHACOSA-N 304.434 2.835 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/CCc1ccccn1 328620598 HBZQONNBVMCBLP-GDBMZVCRSA-N 314.389 2.575 30 50 DFEA N#Cc1cccc(C(=O)N[C@@H]2COCC[C@@H]2Oc2ccccc2)c1 218964309 DHUKOZNHKDQPEM-MSOLQXFVSA-N 322.364 2.525 30 50 DFEA C=CCC[C@@H](NC(=O)CCc1cc(Cl)cs1)C(=O)O 262828052 FPEHPMQMSTVNHD-LLVKDONJSA-N 301.795 2.870 30 50 DFEA N#C[C@H]1CSCCN1C(=O)c1ccc(F)cc1C(F)(F)F 239654512 BODCKAWGPQNUBM-VIFPVBQESA-N 318.295 2.926 30 50 DFEA C[C@@H](O)C[C@@H]1CCCCCN1C(=O)c1cccc(CC#N)c1 286628055 CRHKJYFMFVNYFC-PBHICJAKSA-N 300.402 2.908 30 50 DFEA C/N=C1/NC(=O)/C(=C\c2cn(C)nc2C2CCCCC2)S1 864086528 HCRSXOGCDQPYKK-XYOKQWHBSA-N 304.419 2.658 30 50 DFEA N#C[C@]12CCCCC[C@@H]1CN(C(=O)c1ccc3nccnc3n1)C2 1875297377 NMCZDRUWYMOCHK-ACJLOTCBSA-N 321.384 2.571 30 50 DFEA Cc1nc2n(n1)[C@H](c1ccc(O)cc1)C1=C(C[C@H](C)CC1=O)N2 19959677 QEKWRNSNWGZJDI-XXFAHNHDSA-N 310.357 2.560 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@@H]3CC[C@H](N(C)C)C[C@H]3C2)N=N1 2325886444 YIYWRJKPDVAJQF-JYJNAYRXSA-N 316.449 2.531 30 50 DFEA Cc1ccc(S[C@H](C)C(=O)O/N=C(\N)c2cccnc2)cc1 4832156 LWLFNXMAXGJWKI-GFCCVEGCSA-N 315.398 2.734 30 50 DFEA COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c1 9110356 CRSZPSFVSTVGOX-INIZCTEOSA-N 323.348 2.870 30 50 DFEA COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2 19884527 WUYQEGNOQLRQAQ-CQSZACIVSA-N 311.381 2.569 30 50 DFEA endogenous,in-man C[C@H]1CN(C)[C@H](C)C/C1=N/OC(=O)COc1ccc(Cl)cc1 22078672 BHRGAIXACRWESQ-YOSPKHMWSA-N 324.808 2.978 30 50 DFEA C=CCC1(OC)CCN(c2nc3c(s2)c(C)nn3C)CC1 96166324 SCMBWWMOMJSKNC-UHFFFAOYSA-N 306.435 2.900 30 50 DFEA CC1(C)OB(c2cccc(CN3CCCCC3)c2)OC1(C)C 169743712 KEKNXVTYDJCRMT-UHFFFAOYSA-N 301.239 2.972 30 50 DFEA in-vitro Cc1nnc(NCc2nccn2-c2ccccc2)c(C#N)c1C 193537318 RHDIQAYNLCPJEN-UHFFFAOYSA-N 304.357 2.763 30 50 DFEA O=C1ON=C(c2ccccc2)/C1=C1/NC[C@H](c2ccccc2)O1 252496273 PEYUAJIUSTYQJO-DHSYKJLNSA-N 306.321 2.520 30 50 DFEA COC(=O)c1ccc(NC(=O)N2CCC[C@H](C#N)C2)c(C)c1 299778710 NIYUSBXBVMMFEH-GFCCVEGCSA-N 301.346 2.549 30 50 DFEA CCc1noc(C)c1CN1CC[C@H](n2ccc(N=C(C)O)n2)C1 328615371 AVACULOSEYJNDV-ZDUSSCGKSA-N 317.393 2.797 30 50 DFEA OC1=NCC[C@H](C(O)=Nc2ccccc2O[C@H]2CCOC2)C1 328703886 YBFHSKIOZJALFS-RYUDHWBXSA-N 304.346 2.809 30 50 DFEA CC(C)Cn1ncc(N=C(O)N2CC(C)(C#N)C2)c1C1CC1 329297811 UGALWUPHHPDIAP-UHFFFAOYSA-N 301.394 2.807 30 50 DFEA CC[C@H](C/N=C(/O)N1C[C@@H]2CC[C@H](C1)O2)Oc1cccc(C)c1 330204330 CRDWUWKNAYFTRR-OIISXLGYSA-N 318.417 2.930 30 50 DFEA Cc1cc(/C=N/Nc2ncncc2F)c(C)n1-c1nccs1 1875263561 MTDOURDBIWTZPH-KPSZGOFPSA-N 316.365 2.926 30 50 DFEA CC#CC(=O)N[C@H](C)[C@H](c1ccccc1Cl)n1cccn1 1875365942 VBNRPQAYSJBDMY-MLGOLLRUSA-N 301.777 2.654 30 50 DFEA C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)C1[C@@H]2CCC[C@@H]12 230182685 ZZDACBVPAFYKIT-QFSBIZTOSA-N 320.339 2.788 30 50 DFEA C=CC[C@H](CC)/N=C(/O)N[C@@H]1CCCN(c2ccc(C)nn2)C1 328587168 BBQAEBDENQWYKY-LSDHHAIUSA-N 317.437 2.612 30 50 DFEA Cn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1ccc2c(c1)OCO2 328644352 ZDNYBRRMMSZXNC-IAQYHMDHSA-N 315.329 2.515 30 50 DFEA COc1ccccc1/C(O)=N/[C@H]1CCO[C@@H]1c1cnn(C)c1C 328612546 PAQQPCOKEVRFBL-GOEBONIOSA-N 315.373 2.572 30 50 DFEA Cc1ncsc1C/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1C 328615769 ZEGFBBFZMAPMNL-FZMZJTMJSA-N 320.418 2.728 30 50 DFEA COc1ccccc1[C@@H]1CCN(C(=O)c2ccc(C#N)nc2)C1 153005389 HAIVXMOEVPATFP-CQSZACIVSA-N 307.353 2.592 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(Cc3scnc3C)C2)n1 328623173 IZLDYAVVVRLGSX-GFCCVEGCSA-N 305.407 2.703 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)C2(N3CCCC3)CCCC2)C1 91390894 JOLHGJDYSDDMKA-GOSISDBHSA-N 320.477 2.572 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N(C)C)cc1 96435825 SZBCRCSUSQXIHR-VLGSPTGOSA-N 320.389 2.831 30 50 DFEA C=C(CCN(C)C)C(=O)NCCc1ccc(OC(C)C)cc1 585122097 NLVIAQYKOATKFF-UHFFFAOYSA-N 304.434 2.640 30 50 DFEA C[C@@H](C#N)Oc1ccc(CN2CC(=O)Nc3ccccc3C2)cc1 1616031128 KCSHIAAVRMQBLO-AWEZNQCLSA-N 321.380 2.932 30 50 DFEA Cc1ccccc1C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 13132881 KTBNCCJSRFOQTE-FBJMNJBLSA-N 313.382 2.752 30 50 DFEA N#Cc1cccc(CN2CCC[C@@]23CCCN(C2CC2)C3=O)c1 2356163694 NUGOUAPXFGHPGM-IBGZPJMESA-N 309.413 2.678 30 50 DFEA COc1ccc(/C=N/Nc2ncc(Br)cn2)cc1 4947032 RCOCXMVAIVEKRY-OMCISZLKSA-N 307.151 2.694 30 50 DFEA C=CCc1cccc(OC)c1OCCOCCn1ccnc1 6378528 NVWWGFWYIXBRBJ-UHFFFAOYSA-N 302.374 2.716 30 50 DFEA C#Cc1ccc(CN(CCN2CCOCC2)Cc2ccco2)cc1 55270169 DCRWFMWLEROTJY-UHFFFAOYSA-N 324.424 2.595 30 50 DFEA COc1ccc(/C=C/C(C)=O)cc1B1OC(C)(C)C(C)(C)O1 170007740 DJYUBCPFWIAEFL-BQYQJAHWSA-N 302.179 2.597 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(c3noc(C(C)(C)C)n3)C2)n1 328609256 CPZUOAXQAYGNAJ-LLVKDONJSA-N 318.381 2.623 30 50 DFEA CC(C)(C)N1C[C@H](/C(O)=N/[C@@H]2CCC[C@@H]3OCC[C@@H]32)CC1=O 329978082 GWVDZDBOHLHPPJ-SYQHCUMBSA-N 308.422 2.548 30 50 DFEA CCCCCCCNC(=O)c1ccccc1-n1nnnc1C 218541580 SBEUJOVTJKPZTH-UHFFFAOYSA-N 301.394 2.671 30 50 DFEA Cc1nc(N2CCC(n3ccnc3)CC2)c(Cl)cc1C#N 292500555 FQCTYYMKJYTZJR-UHFFFAOYSA-N 301.781 2.953 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2c[nH]c(CCCC)n2)C1 91694017 PYAKIJAKCVGJDX-KRWDZBQOSA-N 305.422 2.995 30 50 DFEA C=CCCCCCS(=O)(=O)N1CCC2(CC(OCC)C2)C1 1775989674 FMVBHQGUQDOLJM-UHFFFAOYSA-N 315.479 2.954 30 50 DFEA C=CCN1C(=O)S/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)C1=O 1130886 RHBRZSXOENVOFD-XYOKQWHBSA-N 320.326 2.826 30 50 DFEA CN(CC#N)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 195135466 ZVLAOFIZKJUAQH-UHFFFAOYSA-N 312.700 2.503 30 50 DFEA N#Cc1cc(F)ccc1N1CCC(OCCN2CCCC2)CC1 266692347 DVWYJBVRLHSJIN-UHFFFAOYSA-N 317.408 2.779 30 50 DFEA C[C@@H]1CN(c2c(F)cc(C#N)cc2F)CC2(CCOCC2)O1 279338310 DQHSPQRFLBXDKS-LLVKDONJSA-N 308.328 2.611 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(CCOc3ccccc3)C2)n1 328631081 QOGMACVIGXAEDD-HNNXBMFYSA-N 314.389 2.817 30 50 DFEA O/C(=N/[C@@H]1CCc2nc[nH]c2C1)Nc1nc2c(s1)CCCC2 329863371 ZCEHAUYLBNODLN-SECBINFHSA-N 317.418 2.628 30 50 DFEA COc1ccc(CNC[C@@H]2OCCc3ccccc32)cc1C#N 371799673 RZZSBAWCWBGMGM-IBGZPJMESA-N 308.381 2.970 30 50 DFEA Cc1cc(N2C[C@@H]3CCC[C@]3(c3nc(C)no3)C2)c(C#N)cn1 888097298 GZFVRRUHOYGSRR-YOEHRIQHSA-N 309.373 2.511 30 50 DFEA COC(=O)COc1ccccc1C=C1C(=O)c2ccccc2C1=O 316846 IETPKEXMBHPSKS-UHFFFAOYSA-N 322.316 2.701 30 50 DFEA O=C(O)[C@@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccccc1 104200971 AVJQKGCBGLHFRI-CIKBWMHTSA-N 300.270 2.545 30 50 DFEA COC(=O)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 12417784 QQQIETUELGVVKL-HKWRFOASSA-N 323.396 2.629 30 50 DFEA Cc1noc([C@@H]2CCN(c3ncc(Cl)c(C)c3C#N)C2)n1 408033288 KBCDVIWKAUJQIJ-SNVBAGLBSA-N 303.753 2.600 30 50 DFEA C=CCNc1ncnc2sc(C(=O)NCC3CC3)c(C)c12 14994944 XQZRXSXRQONEHM-UHFFFAOYSA-N 302.403 2.737 30 50 DFEA COc1cc(C#N)ccc1OCC(=O)Nc1ccc(F)cc1 3374801 LINGBWUOYBNALT-UHFFFAOYSA-N 300.289 2.723 30 50 DFEA Cc1ccc(S[C@@H](C)C(=O)O/N=C(\N)c2cccnc2)cc1 4832155 LWLFNXMAXGJWKI-LBPRGKRZSA-N 315.398 2.734 30 50 DFEA N#CC1(NC(=O)c2cccc(Cn3cccn3)c2)CCCCC1 65380387 KKCBZNQFPZFCBV-UHFFFAOYSA-N 308.385 2.888 30 50 DFEA Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(-n2cncn2)cc1 5677829 MBZQSYVGLANRKE-CMDGGOBGSA-N 307.357 2.514 30 50 DFEA CC(C)[C@H]1OCC[C@@H]1CN[C@H](C(=N)O)c1ccc(C#N)cc1 328638826 WNPSPLWHJVPAGU-OWCLPIDISA-N 301.390 2.785 30 50 DFEA N#Cc1cccnc1N1CCCN(C[C@H]2CCC(F)(F)C2)CC1 1776002696 QOHKLAPDSOKOKE-AWEZNQCLSA-N 320.387 2.901 30 50 DFEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@@H]1CCOc2ccccc21 281733107 JZUHREGFWDHAIE-LXZKKBNFSA-N 316.401 2.791 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)cc1 4191439 WXJWZUIOJZYYQL-UHFFFAOYSA-N 304.733 2.826 30 50 DFEA N#Cc1cccc(-c2ncnn2Cc2cccc3c2CCNC3)c1 2325858893 GAFKTZSSWJVZLU-UHFFFAOYSA-N 315.380 2.511 30 50 DFEA C=CCNC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N 6275810 DGWIOZCLOVRUPL-UHFFFAOYSA-N 315.320 2.675 30 50 DFEA C[C@@H](c1ccon1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1 217984392 QWKLVUYRPNVLJE-ZDUSSCGKSA-N 312.369 2.630 30 50 DFEA N#Cc1cnccc1N1CC[C@@](O)(Cc2cccc(Cl)c2)C1 363715531 VRTVLMGYYBADQQ-QGZVFWFLSA-N 313.788 2.791 30 50 DFEA C[C@@H](CC#N)C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1 601689676 HSVBFEPUTKEZTL-FZZIBODNSA-N 310.756 2.975 30 50 DFEA N#Cc1ccc([C@H](NC(=O)[C@@H]2CO2)c2cccc(Cl)c2)cc1 1875373400 ZZEJDHQZOKVTQI-HOTGVXAUSA-N 312.756 2.816 30 50 DFEA C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C 259 NTHOJXSFNBUDMY-HAGHYFMRSA-N 311.425 2.921 30 50 DFEA biogenic Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC(C)(C)CO 216632210 PIUHXPYCUMCMRV-UHFFFAOYSA-N 320.238 2.692 30 50 DFEA CC(=O)N1CCC[C@H](c2nnc(C3(C#N)CCCCC3)o2)[C@@H]1C 886084603 OBGOEXSCUQSKTC-JSGCOSHPSA-N 316.405 2.909 30 50 DFEA N#CCOc1ccc(CN2CCC(=O)Nc3ccccc32)cc1 745985017 XSAJNQQPCJECGZ-UHFFFAOYSA-N 307.353 2.938 30 50 DFEA Cc1c([N+](=O)[O-])cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12 169747200 ZSKSAONDUWXBJO-UHFFFAOYSA-N 314.150 2.751 30 50 DFEA Cc1ccnc(N2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)c1C#N 225575525 MULVDMFBFXNWIK-MLGOLLRUSA-N 315.323 2.852 30 50 DFEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1cccc2cc[nH]c12 328629604 PAIXYJUDPWKXGC-ZFWWWQNUSA-N 310.357 2.736 30 50 DFEA C[C@H]1C/C(=C/c2csnn2)C(=O)/C(=C/c2csnn2)C1 249305171 IPVBRAXYGPTCGD-KKEBFTKJSA-N 304.400 2.856 30 50 DFEA C=CCc1cc(-c2c(C#N)c(N)nc3c2CNCC3)ccc1OC 72167574 RSXQOBDQDAIIDA-UHFFFAOYSA-N 320.396 2.585 30 50 DFEA N#Cc1ccc(OCCNC(=O)N2CCC[C@H]3CCC[C@H]32)cc1 173797316 WWJPEVBJRUFBDV-NVXWUHKLSA-N 313.401 2.911 30 50 DFEA N#Cc1cccc([C@H]2CN(C(=O)c3conc3C3CC3)CCO2)c1 365642677 JZQRMDQRKUEFIJ-MRXNPFEDSA-N 323.352 2.637 30 50 DFEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1 115509 XAAXVOUTPRTCRO-UHFFFAOYSA-N 304.400 2.757 30 50 DFEA C#CCN1C(=O)S/C(=C/c2ccc(OC)c(C)c2OC)C1=O 1018550 LSNBQBMFHRMVOK-UKTHLTGXSA-N 317.366 2.682 30 50 DFEA CCCN(CC#Cc1ccccc1)Cc1cnc(COC)nc1 63856598 XGPFVADLSRLBJA-UHFFFAOYSA-N 309.413 2.887 30 50 DFEA COc1ccc(Br)cc1B1OC(C)(C)C(C)(C)O1 169808016 YAHLNIAKBFYRMV-UHFFFAOYSA-N 313.000 2.757 30 50 DFEA in-vitro Cc1cc(S(=O)(=O)N(C)[C@](C)(C#N)C2CC2)cc(C)c1F 194813906 AJWDZLQBNKKAEF-OAHLLOKOSA-N 310.394 2.755 30 50 DFEA O=C1C(=Nc2ccc3c(c2)OCCO3)c2cccc3c2N1CCC3 252679117 HZLMKBGRMSEFBV-UHFFFAOYSA-N 320.348 2.871 30 50 DFEA C[C@H](O)C[C@@H]1CCCN1c1nc2cc(Cl)ccn2c1C#N 286047393 ANPLNOIUSQZBHN-JQWIXIFHSA-N 304.781 2.599 30 50 DFEA Cc1nc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(C)c2C)cs1 328610750 JBQGJGMOQAOVPP-JSGCOSHPSA-N 320.418 2.728 30 50 DFEA Cc1cc(C(=O)/C=C/c2cn(C(C)(C)C)nn2)cc(O)c1O 585135884 HIVQQBYXWZEECW-AATRIKPKSA-N 301.346 2.649 30 50 DFEA N#Cc1cnc(NC[C@@H]2CCCO[C@H]2c2cc[nH]n2)c(Cl)c1 591637158 VQSZIGFBOCGIFU-SMDDNHRTSA-N 317.780 2.910 30 50 DFEA CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 188274 AFKYYXDWXUOEPE-ZDUSSCGKSA-N 324.384 2.790 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)c2cccc(Cl)c2)cc1 6625770 VYFRPCXQVNYBKC-UHFFFAOYSA-N 304.733 2.826 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)N1CCCC1 55413368 PODBUSGDAQYGHZ-OAHLLOKOSA-N 302.418 2.694 30 50 DFEA Cc1csc([C@H](C)/N=C(/O)c2cn(C)nc2[C@@H]2CCOC2)n1 328625271 KORJTWGSWKUJNI-WDEREUQCSA-N 320.418 2.755 30 50 DFEA COCCn1ccnc1[C@@H]1CCCN(Cc2cccc(C#N)c2)C1 91587258 UKUHIILVPNBVMZ-GOSISDBHSA-N 324.428 2.781 30 50 DFEA CC1=C(/C(O)=N/[C@@H](c2nc(C)no2)C2CCOCC2)CCCO1 328611882 MZXNOZQUYJAPRH-CQSZACIVSA-N 321.377 2.887 30 50 DFEA CN(C)N1C(=O)C[C@H](c2cccc(F)c2)C2=C1CCCC2=O 1430741 MQOGKQBOROGPQR-CYBMUJFWSA-N 302.349 2.625 30 50 DFEA COc1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)F)cc1OC 2325904052 NACXRHDESQNPFK-UHFFFAOYSA-N 314.137 2.941 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2Cl)cc1 71770 JNNYWTAJBSBBAQ-MHWRWJLKSA-N 308.790 2.961 30 50 DFEA O=[N+]([O-])c1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1 17124595 HDDWZAKSAFOLRS-RIYZIHGNSA-N 315.314 2.991 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2ccc3c(c2)OCO3)C1 91943028 CXKGMSTWYIPEHM-KRWDZBQOSA-N 303.358 2.658 30 50 DFEA CC(C)(C)c1cc(/C=N/NC2=NCCN2)c(O)c(C(C)(C)C)c1 225438335 IRZNKFYTWUJPHA-SRZZPIQSSA-N 316.449 2.870 30 50 DFEA N#Cc1ccsc1N1CC[C@H](N2C[C@@H]3CC=CC[C@H]3C2)C1=O 252517570 LRGYWHDCJAXVFG-KKUMJFAQSA-N 313.426 2.623 30 50 DFEA N#CCCn1ncc2c(N3CC[C@@H]4CCCC[C@H]4C3)ncnc21 253369422 CHSMGJCIERRNLS-KBPBESRZSA-N 310.405 2.756 30 50 DFEA CCc1nn(C)c(CC)c1CNc1ccc([N+](=O)[O-])cc1C#N 269975351 PORWLUPDNPDTJM-UHFFFAOYSA-N 313.361 2.937 30 50 DFEA N#Cc1cc(Cl)ccc1CN1CCOC[C@@H]1[C@H]1CCC[C@H]1O 284988080 XRLILPKYUKANKP-BRWVUGGUSA-N 320.820 2.573 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3cc(C)c(C)o3)C2)n1 328610581 IOEYEBLKOUGRGP-CYBMUJFWSA-N 316.361 2.788 30 50 DFEA Cc1noc(C(C)(C)/N=C(/O)c2oc(CC3CC3)nc2C)n1 329101796 ZVUILGLVNQXPMP-UHFFFAOYSA-N 304.350 2.867 30 50 DFEA C#Cc1ccnc(N(CC)C(=O)c2cccc(OCCOC)c2)c1 1775999835 YQQUZYTYDNXBBK-UHFFFAOYSA-N 324.380 2.755 30 50 DFEA C[C@]1(O)CCOC[C@@H]1[C@@H]1CCCN1c1c(F)cc(C#N)cc1F 284458744 CLDVJXZEYFMOQL-PVUWLOKVSA-N 322.355 2.593 30 50 DFEA N#Cc1ccccc1N1CCN(C(=O)c2cccn2C2CC2)CC1 181295150 BYLWVNHYAVPIAI-UHFFFAOYSA-N 320.396 2.657 30 50 DFEA N#Cc1cccc(C(=O)NCCc2ccn(-c3ccccc3)n2)c1 338203022 DTYCLEMYXJYMGD-UHFFFAOYSA-N 316.364 2.716 30 50 DFEA O=C1Nc2ccc([N+](=O)[O-])cc2N/C1=C/C(=O)c1ccccc1 13556797 AFSPPJZKMZPUCU-NTEUORMPSA-N 309.281 2.726 30 50 DFEA C=CCc1ccc(OCCN2C[C@H](C)O[C@H](C)C2)c(OC)c1 16247752 JUXXSMUBYNMCER-GASCZTMLSA-N 305.418 2.912 30 50 DFEA CC(=O)NCc1ccc([C@@H]2CCCN2c2ccncc2C#N)o1 364348504 TXDVRQTYFZGFTF-INIZCTEOSA-N 310.357 2.524 30 50 DFEA COc1ccc(CNC[C@H]2CC(=O)Nc3ccccc32)cc1C#N 371854519 VKXUUDZZAJISOK-OAHLLOKOSA-N 321.380 2.782 30 50 DFEA CCCOc1cccnc1C(=O)N[C@@H]1Cc2ccc(C#N)cc2C1 829491940 PQESJMUSEZUEGP-MRXNPFEDSA-N 321.380 2.639 30 50 DFEA CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(C)cc1 445169 KWQWTQPXRAPQMX-LICLKQGHSA-N 316.430 2.848 30 50 DFEA COc1cccc(-n2ccnc2-c2ccc(C#CCO)cc2)c1 67947070 RASUZVMERJCAKR-UHFFFAOYSA-N 304.349 2.892 30 50 DFEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)CCCc1ccccn1 328629175 OODXAYFYIHCRKL-HOCLYGCPSA-N 314.389 2.625 30 50 DFEA CCN(CC#N)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 170622967 DTZHJZBLOHOAQG-UHFFFAOYSA-N 324.262 2.741 30 50 DFEA C=CCNC(=O)CN1CCC(Sc2cccc(C)c2)CC1 1529168976 PAFAJHJTXRGABI-UHFFFAOYSA-N 304.459 2.854 30 50 DFEA COCc1cc(C)nc(N2CCN(c3ccccc3)CC2)c1C#N 19596420 SGSDAYHACHGJRA-UHFFFAOYSA-N 322.412 2.735 30 50 DFEA N/C(=N/OC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 4300062 HNCUMRVHBCEURX-UHFFFAOYSA-N 319.704 2.726 30 50 DFEA in-vitro N#CC[C@@H]1C[C@@H]2[C@@H](NCc3cccc4c3OCO4)CCC[C@@H]2O1 253370130 MJYFXYIOUYXKLN-WCVJEAGWSA-N 314.385 2.745 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@H]1COCCN1Cc1ccc(C#N)c(F)c1 345786254 CGOGDGOWLVNLMM-CGTJXYLNSA-N 318.392 2.713 30 50 DFEA N#Cc1ccc(CN2CCCC[C@H]2CCN2CCCC2=O)cc1 72166359 GOKXIJPBWSJYEH-SFHVURJKSA-N 311.429 2.925 30 50 DFEA N#C[C@@]12CCCCC[C@H]1CN(C(=O)c1ccc3nccnc3n1)C2 1875297379 NMCZDRUWYMOCHK-SCLBCKFNSA-N 321.384 2.571 30 50 DFEA C[C@@](O)(CNc1ccc([N+](=O)[O-])c(C#N)c1)c1cccs1 166822344 JYLBSJFPSSJVAG-CQSZACIVSA-N 303.343 2.848 30 50 DFEA C=C[C@](C)(O)Cc1nc(-c2ccc(N3CCCCC3)nc2)no1 585133781 UWQFTBQZYVVTHO-KRWDZBQOSA-N 314.389 2.601 30 50 DFEA COC(=O)C[C@@H]1CSCCN1[C@H](C)c1cccc(C#N)c1 225500755 HQCXLANSBQXTAL-IUODEOHRSA-N 304.415 2.600 30 50 DFEA C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc(Cl)cc2)CC1 13323101 PLOFWGNPWCSADQ-MRXNPFEDSA-N 322.836 2.828 30 50 DFEA CCOC(=O)c1sc(C)c(C(N)=O)c1/N=C1/CCCCCN1 13756661 CWOLYEAWYFDDKD-UHFFFAOYSA-N 323.418 2.526 30 50 DFEA C=C(C)COc1cccc(C(=O)N2CCC[C@H](C(=O)O)C2)c1 55099382 KJLVEQJUIXSDDL-AWEZNQCLSA-N 303.358 2.578 30 50 DFEA CCCCO[C@H](C)/C(O)=N/[C@@H]1CCO[C@@H](c2cncn2C)C1 328617873 DDIOQAPDDJNFLG-UMVBOHGHSA-N 309.410 2.802 30 50 DFEA Cc1ncc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)c(C)n1 97717177 CVQJNXKPTVWJAC-UHFFFAOYSA-N 320.396 2.791 30 50 DFEA CC#CC(=O)N[C@@H]1C[C@@]12CCc1cc(Br)ccc12 1875370222 GNOYPEAMZMXZQJ-UKRRQHHQSA-N 304.187 2.545 30 50 DFEA C=CCN1C[C@@H](C(=O)N2CCC3(CCCCCC3)C2)CC1=O 952961155 QCGFUVRMEJZFDY-HNNXBMFYSA-N 304.434 2.594 30 50 DFEA CN(C)C(=N[C@H]1C[C@H]1c1ccc(Br)cc1)N(C)C 170621549 WUDKVJWTGIJSMA-STQMWFEESA-N 310.239 2.784 30 50 DFEA Cc1ccc([C@H]2NC(=O)N(Cc3cccc(C#N)c3)C2=O)cc1C 225452081 XQIISWPQPVLFEA-QGZVFWFLSA-N 319.364 2.968 30 50 DFEA CCOC(=O)C1CCN(CCCOc2ccccc2C#N)CC1 6729042 VSMAZNHVCYUFFA-UHFFFAOYSA-N 316.401 2.602 30 50 DFEA CN1C[C@H](Nc2ccc(C#N)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 230231064 MFPUIRHQZITFOL-RDJZCZTQSA-N 322.368 2.976 30 50 DFEA CN1[C@H]2CC[C@@H]1c1c(nc(N)c(C#N)c1-c1cccc(C#N)c1)C2 67920580 YYMVRBCGSJNFQT-XJKSGUPXSA-N 315.380 2.766 30 50 DFEA C=CC[C@H]1N(C(=O)c2cccc(C(N)=O)c2)CCCC1(C)C 278441109 PINWZDIVJPVQDM-OAHLLOKOSA-N 300.402 2.992 30 50 DFEA CCSCCSC[C@@H](O)COc1ccc(CC#N)cc1 408521911 AIFWYGOJFXHAMG-AWEZNQCLSA-N 311.472 2.979 30 50 DFEA CC[C@@]1(C)CN(C(=O)N[C@@H](C)c2ccc(C#N)cc2)CCO1 195574742 AAPYRPCKEWXLNQ-GUYCJALGSA-N 301.390 2.830 30 50 DFEA C#CCCC1(CCNC(=O)c2cc3nccnc3cc2C)N=N1 2325891384 CMWQFZYQMMTNQU-UHFFFAOYSA-N 307.357 2.634 30 50 DFEA O=[N+]([O-])C(/N=N/c1ccccc1O)=N/Nc1ccccc1O 3956828 DFRBNTIANVWQPX-NLEMEUKFSA-N 301.262 2.841 30 50 DFEA N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 4814430 QBCBFROAPZSGLR-AWEZNQCLSA-N 311.385 2.678 30 50 DFEA CC(C)(C)N1C[C@H](/C(O)=N/[C@@H]2CCC[C@@H]3OCC[C@H]32)CC1=O 329978081 GWVDZDBOHLHPPJ-RQJABVFESA-N 308.422 2.548 30 50 DFEA O=C1O[C@@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F 95671255 CWRPQPNYDDMAMA-HRFVKAFMSA-N 310.043 2.609 30 50 DFEA COc1ccc(-c2nnc(S)n2N=Cc2ccccn2)cc1 239030907 CNZXRVVPTJGSEG-UHFFFAOYSA-N 311.370 2.520 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5[C@H]4[C@@H]3[C@@H]52)cc1 257356950 LFXMJYZCVJYGQO-QVLDLCBMSA-N 304.411 2.991 30 50 DFEA CCn1ccnc1[C@H]1OCC[C@@H]1Nc1ncc(C#N)cc1Cl 275560815 NVUGRRJJFSNYPQ-STQMWFEESA-N 317.780 2.765 30 50 DFEA CC1=C(/C(O)=N/[C@H](c2nc(C)no2)C2CCOCC2)CCCO1 328611880 MZXNOZQUYJAPRH-AWEZNQCLSA-N 321.377 2.887 30 50 DFEA Cc1cc(=O)[nH]cc1C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1 132572198 IZXCOODGDOUKLN-DOTOQJQBSA-N 321.380 2.595 30 50 DFEA Cn1ccnc1[C@H]1CCCN1CCCC1(C#N)CCOCC1 375620448 JYZGNXFUVSHWME-OAHLLOKOSA-N 302.422 2.658 30 50 DFEA CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 249699153 WSJUVOHQGAGVQE-QZTJIDSGSA-N 311.429 2.576 30 50 DFEA COCC[C@H](C)N/C(O)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328618711 DYTNYEYCARTPBH-NUEKZKHPSA-N 306.406 2.693 30 50 DFEA CO/N=C/[C@@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1Cl 4073254 DKNRIMBNVMLKHV-JBZZFUPASA-N 303.145 2.769 30 50 DFEA N#CC1(NC(=O)c2cccc(C(=O)NC3CC3)c2)CCCCC1 333031678 CINQTZWZYQOLQH-UHFFFAOYSA-N 311.385 2.535 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CN=c1cc(-c2ccccn2)nc(C)[nH]1 1875264233 FNELVEKDZPMMQB-KDOFPFPSSA-N 310.401 2.662 30 50 DFEA CC(C)CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745865 CSTLSBXZBKRPIS-UHFFFAOYSA-N 318.226 2.763 30 50 DFEA in-vitro CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1 200109742 XEZLBMHDUXSICI-UHFFFAOYSA-N 321.384 2.846 30 50 DFEA CN(C)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 13113990 BROYTAFMUNFGBQ-SILNSSARSA-N 308.429 2.909 30 50 DFEA Cc1noc([C@H](NC(O)=Nc2ccsc2)C2CCOCC2)n1 328623105 IWGOGAIJSGFVBC-GFCCVEGCSA-N 322.390 2.743 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)NCc1ncc(C(C)(C)C)o1 332357013 WUOANKQXHZWDIS-DOMZBBRYSA-N 321.421 2.753 30 50 DFEA N#Cc1cccnc1N[C@H]1CCCN(C2Cc3ccccc3C2)C1 72426679 LVAFDJVYISUHGX-SFHVURJKSA-N 318.424 2.997 30 50 DFEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21 20615627 FQLFUXKIGUBWKX-UHFFFAOYSA-N 301.293 2.967 30 50 DFEA COc1cncc(CC/C=N/N=c2[nH]ccnc2C2CCC2)c1 1875258813 RBXQFPLBIXQWGV-QPSGOUHRSA-N 311.389 2.600 30 50 DFEA CCCn1nccc1NC(=O)N1CCc2c(CC#N)cccc2C1 599723371 WJOUBAPQRZIOGL-UHFFFAOYSA-N 323.400 2.949 30 50 DFEA C=C(C)C[C@@H](C)C(=O)Nc1cccnc1N1CCC(O)CC1 1615581196 GKKRLLKFJCNPLF-CYBMUJFWSA-N 303.406 2.584 30 50 DFEA Cc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1C#N 5001092 ZHFIKRGPSKVNQE-UHFFFAOYSA-N 315.760 2.629 30 50 DFEA C=CC[C@@H](CC)NC(=O)NC1CCC(Oc2cnccn2)CC1 225584414 XEJUWVNVVQWTPL-WLYUNCDWSA-N 318.421 2.821 30 50 DFEA CN(C)c1ccc([C@@H]2CCCN2Cc2ccccc2C#N)nn1 591616972 ZGPWDKNFSJFWBG-KRWDZBQOSA-N 307.401 2.751 30 50 DFEA Cc1oc(C#N)cc1-c1nc([C@]23OCCC[C@@H]2C3(F)F)no1 2325762008 UVWWJULZIODUKU-GXFFZTMASA-N 307.256 2.781 30 50 DFEA N#Cc1ccc(N2C[C@@H]3C[C@H]4C[C@H]3[C@@H]2[C@H]4O)cc1C(F)(F)F 249457426 GJALEYDHDMUBEF-JPXUEEETSA-N 308.303 2.783 30 50 DFEA Cn1cc(CNC[C@@H]2CCSC2)c(-c2ccc(C#N)cc2)n1 365969766 POAAAHUAXAJPMQ-AWEZNQCLSA-N 312.442 2.801 30 50 DFEA C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O 14612871 MYRPIYZIAHOECW-SAIXKJTDSA-N 323.396 2.607 30 50 DFEA biogenic,in-vitro CC(C)Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2 4006974 NPWOCFHVICZQIE-UHFFFAOYSA-N 303.431 2.608 30 50 DFEA COc1ccc(-c2c(C(C)C)nn3c(N)c(C#N)cnc23)cc1 101264949 SWHAVSKRXKCFKX-UHFFFAOYSA-N 307.357 2.982 30 50 DFEA C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1 28825320 HDRIBIYPLKZUDQ-UHFFFAOYSA-N 312.457 2.746 30 50 DFEA in-vitro CC(O)=Nc1ccn([C@H]2CCN(Cc3cc(C#N)cs3)C2)n1 328626761 MBBVKDZDLSYVHA-ZDUSSCGKSA-N 315.402 2.871 30 50 DFEA N#Cc1cc2c(nc1N[C@@H]1CC(=O)N(c3ccccc3)C1)CCC2 329390667 RJKSHQXYBNQWKH-OAHLLOKOSA-N 318.380 2.659 30 50 DFEA C[C@H](N[C@H](C)C(=O)NC1(C#N)CCCCC1)c1ccc(C#N)cc1 127496486 CFZWKDUWJNDAGG-LSDHHAIUSA-N 324.428 2.940 30 50 DFEA Cc1cc(N2CCCN(C(=O)c3ccccc3C#N)CC2)ccn1 91907235 ASRWDSCLXSVJSX-UHFFFAOYSA-N 320.396 2.614 30 50 DFEA N#C[C@@H](Cc1ccc(Br)cc1C(F)(F)F)C(N)=O 390822280 WZUHMARTGGWPRV-SSDOTTSWSA-N 321.096 2.635 30 50 DFEA CN(Cc1cc(C#N)cs1)c1ncnc2c1ncn2C1CC1 896919901 AEKCGASTVSMERZ-UHFFFAOYSA-N 310.386 2.731 30 50 DFEA N#CC1(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 1776002248 JSTAUPPWFIWARJ-UHFFFAOYSA-N 324.350 2.916 30 50 DFEA C=C(C)CN(CC)C(=O)N[C@@H]1CCCC[C@H]1[S@@](=O)CC 170025596 YBRGPNZVTQPNHA-JZKQVHKSSA-N 300.468 2.674 30 50 DFEA N#Cc1c(F)cccc1NCC1CCN(c2ncccn2)CC1 170618750 SIAWHPLJQUZGKG-UHFFFAOYSA-N 311.364 2.816 30 50 DFEA CC#Cc1ccc(COC(=O)c2cccc(C(=O)NC)c2)cc1 170617251 HOMHJXQACJIXMK-UHFFFAOYSA-N 307.349 2.775 30 50 DFEA Cc1ccc(S(=O)(=O)NN=Cc2ccc(Cl)cc2)cc1 17128711 HAYVMYJAVSRNGS-UHFFFAOYSA-N 308.790 2.961 30 50 DFEA CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 1545565 IKBKZGMPCYNSLU-RGVLZGJSSA-N 301.394 2.815 30 50 DFEA world N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1 4818495 RNKGNLMSRANTRY-UHFFFAOYSA-N 310.140 2.866 30 50 DFEA aggregator Cn1ccnc1[C@H](NCc1cccc(C#N)c1)C1CCOCC1 284876886 YZYSKYZEPYHWNR-QGZVFWFLSA-N 310.401 2.549 30 50 DFEA C=CCNC(=O)N(C)[C@@H]1[C@@H](C)CN(Cc2ccccc2)C[C@H]1C 242273493 YDCNHBMRRIPFMS-VQFNDLOPSA-N 315.461 2.970 30 50 DFEA N#Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3Cl)C2)c[nH]1 181362812 DQNJLRODDDGIPW-ZDUSSCGKSA-N 315.760 2.833 30 50 DFEA N#Cc1ccc(N2CCN(c3ccc(C#N)cc3Cl)CC2)nc1 408514764 YDBBPFSIGLMTRU-UHFFFAOYSA-N 323.787 2.805 30 50 DFEA Cc1nc2c(s1)[C@H](N(C)C(=O)c1ccc(C#N)[nH]1)CCC2 131109689 YRXDEPIIHSNDMX-CYBMUJFWSA-N 300.387 2.801 30 50 DFEA C#CCCC1(CCC(=O)Nc2cccnc2N2CCCC2)N=N1 952883608 XWNVWUDGRDBDDY-UHFFFAOYSA-N 311.389 2.976 30 50 DFEA N#Cc1cc2c(nc1NCCN1CCc3ccccc3C1)CCC2 328752123 NGBIHJUROZRZEX-UHFFFAOYSA-N 318.424 2.912 30 50 DFEA N#Cc1ccc(OCCNC(=O)N2CCC[C@@H]3CCC[C@@H]32)cc1 173797303 WWJPEVBJRUFBDV-RDJZCZTQSA-N 313.401 2.911 30 50 DFEA C#CCN1CCC(C(=O)N(CC(F)F)c2ccc(F)cc2)CC1 193870109 AYVNLCVEMFAMBD-UHFFFAOYSA-N 324.346 2.769 30 50 DFEA N/C(=N\Cc1ccccc1COCc1ccccc1)NC1CC1 264118620 UDBSJAAGOYNJDH-UHFFFAOYSA-N 309.413 2.970 30 50 DFEA Cc1ccc(C(=O)ONC(=N)Cc2cccs2)cc1[N+](=O)[O-] 8553243 IHRBBUNUSZVIBO-UHFFFAOYSA-N 319.342 2.846 30 50 DFEA C=CCn1nc(C)c(C(=O)NCc2cn3c(C)cccc3n2)c1C 20920623 GLDATVLICRVVKZ-UHFFFAOYSA-N 323.400 2.572 30 50 DFEA COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1OC 79915 QJZYJWXWCYMQIP-HNNXBMFYSA-N 300.314 2.660 30 50 DFEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1 2469681 QXZCEKVRMZMOKL-CQSZACIVSA-N 313.353 2.541 30 50 DFEA COc1ccccc1/C(C)=N/Oc1cc(N)cc([N+](=O)[O-])c1 4245407 JUWVEZYWYJSXFC-LICLKQGHSA-N 301.302 2.989 30 50 DFEA N#Cc1ccccc1OCCN1CC[C@H](O)c2ccccc2C1 373120690 ABFPGBWDFWGYQH-SFHVURJKSA-N 308.381 2.876 30 50 DFEA C[C@@H](c1ccncn1)N(C)Cc1ccc(C#CC(C)(C)O)cc1 823652672 ZORLINIRCJOJOQ-HNNXBMFYSA-N 309.413 2.792 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1 208841 MNVANNYOELQEAE-OAHLLOKOSA-N 312.300 2.710 30 50 DFEA COCCCNc1oc(COc2ccccc2F)nc1C#N 1857800387 VUKOTORQMVUEAP-UHFFFAOYSA-N 305.309 2.713 30 50 DFEA C[C@H](CO)CN(Cc1ccccc1)C(=O)c1cccc(C#N)c1 55054414 WGEQUSPXMCNCAK-HNNXBMFYSA-N 308.381 2.829 30 50 DFEA N#Cc1cccc(C(=O)N2CCCC[C@H]2CCn2ccnc2)c1 67697195 CBUBUKMMTWGZEX-KRWDZBQOSA-N 308.385 2.840 30 50 DFEA Cn1cc(N=C(O)N2CC(C)(C)[C@@H]2[C@H]2CCCO2)c(C2CC2)n1 329622810 NNFVHEOPZAKLMD-HIFRSBDPSA-N 318.421 2.732 30 50 DFEA C[C@H]1[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H](c1ccc(F)cc1)O2 229972139 LKQGWGJPAHASNU-NUAHXYJNSA-N 324.315 2.800 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2CCC3(CCCC3)O2)N=N1 952879533 FIOFPBAWVIODSM-AWEZNQCLSA-N 303.406 2.950 30 50 DFEA C#CCCC1(CCC(=O)N2C[C@]34CCCC[C@]3(COC4)C2)N=N1 952881697 QUXZOSOFWOUJDC-CALCHBBNSA-N 315.417 2.761 30 50 DFEA Cc1c(C#N)cccc1NC(=O)N1CCC(N2CC=CC2)CC1 188490890 VQOSXWIFFQESMU-UHFFFAOYSA-N 310.401 2.735 30 50 DFEA Cc1ncc(CN2CCO[C@@H](c3cccc(C#N)c3)C2)c(C)n1 1616034688 RNNPXRPZYKNVIA-GOSISDBHSA-N 308.385 2.539 30 50 DFEA Cc1nnsc1C(=O)N(CC#Cc1ccccc1)CC(C)C 55107715 BHYDSSGXRZRWGD-UHFFFAOYSA-N 313.426 2.996 30 50 DFEA CC(O)=Nc1c[nH]nc1[C@H]1CCCN(c2nnc(C3CC3)o2)C1 329180040 DFXUWSDKCHZDCA-NSHDSACASA-N 316.365 2.662 30 50 DFEA N#Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2CCCC[C@@H]2O)ccc1F 286035289 SNYBUTLXJCTICZ-OIISXLGYSA-N 316.376 2.853 30 50 DFEA C[C@@H]1C[C@H]1c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 1775964894 KJQXJOGRULOSLW-UKRRQHHQSA-N 308.385 2.996 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(C(=O)c3ccc(C)s3)C2)n1 328610304 HGVCYFRYLUXYDD-LBPRGKRZSA-N 318.402 2.948 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1nocc1C 328630239 PQGRGJXAGHZPNJ-JTQLQIEISA-N 306.391 3.194 30 50 DFEA CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C 139461 RBYBAYRGEKJMIW-UHFFFAOYSA-N 306.387 2.898 30 50 DFEA C#CCCC1(CCC(=O)Nc2n[nH]c3cc(OC)ccc23)N=N1 2325892210 FALMAFJMQFPDLH-UHFFFAOYSA-N 311.345 2.866 30 50 DFEA C=CCn1c(SCC(N)=O)nnc1-c1ccc(C(C)C)cc1 6725743 WNYPCTWPGLHNPB-UHFFFAOYSA-N 316.430 2.832 30 50 DFEA C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc(C)c(C)c2)CC1 20572949 VJPQFKNYPLFFFG-SFHVURJKSA-N 316.445 2.791 30 50 DFEA Cc1cc(C)n([C@H](C)C/C(O)=N/Cc2nnc(C3CC3)o2)n1 329398562 XBORBRLTIGGSAL-LLVKDONJSA-N 303.366 2.868 30 50 DFEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCC(=C(F)F)CC1 685943029 BTZCEDMCXFDQNG-UHFFFAOYSA-N 312.341 2.802 30 50 DFEA C#CCCC1(CCC(=O)NC2CCN(C3CCCC3)CC2)N=N1 952883269 VPSGIEJQVYWMEX-UHFFFAOYSA-N 316.449 2.865 30 50 DFEA C/N=C(/NCCCF)N1CCO[C@@H](c2ccc(Cl)s2)C1 170590900 HJPIUXWZUCNVFY-SNVBAGLBSA-N 319.833 2.710 30 50 DFEA N#Cc1cccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccccc2)c1 414554983 TZRMGQZZZADGAI-MJGOQNOKSA-N 305.381 2.668 30 50 DFEA C#CC(C)(C)OC[C@@H](O)CN1CCC(Cc2ccccc2)CC1 12381124 CLQPIENHZHUQLM-IBGZPJMESA-N 315.457 2.730 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)c2ccccc2Cl)cc1 15658865 BCOLZNCDINPGAZ-UHFFFAOYSA-N 304.733 2.826 30 50 DFEA COc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1 1246354 GNKGTSWMLPJLDM-LICLKQGHSA-N 311.370 2.520 30 50 DFEA Cc1sc(NC(=S)NC(=O)c2ccco2)c(C#N)c1C 2883483 FUVUAEDFEBCWKT-UHFFFAOYSA-N 305.384 2.956 30 50 DFEA O/C(=N/[C@H]1CCc2nc[nH]c2C1)Nc1nc2c(s1)CCCC2 329863375 ZCEHAUYLBNODLN-VIFPVBQESA-N 317.418 2.628 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCOC3(CCCC3)C2)N=N1 952882895 YYNKZNNDNXAOAM-AWEZNQCLSA-N 303.406 2.950 30 50 DFEA N#CC1(CC(=O)N[C@H]2CCO[C@@H]2c2ccc(F)c(F)c2)CC1 1857531895 LJBIAHFEQAXXSZ-DZGCQCFKSA-N 306.312 2.605 30 50 DFEA C=CCNC(=O)[C@@H]1CCCN(c2nc3cc(Cl)ccc3o2)C1 1857671761 OXDQTSDLAOPDAI-LLVKDONJSA-N 319.792 3.000 30 50 DFEA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(c2nc(C)c(C#N)cc2Cl)C1 591628860 ALGLVDCNILYFCV-YPMHNXCESA-N 317.780 2.605 30 50 DFEA C[C@H](C(=O)NC[C@H](C)CNc1ccc(C#N)nc1)c1ccccc1 1104031346 UIZSPIUELSDSBF-CABCVRRESA-N 322.412 2.921 30 50 DFEA C=C(C)COc1c(Br)cc(C(N)=O)cc1OC 6703264 OCAFLTAXOFUVHX-UHFFFAOYSA-N 300.152 2.512 30 50 DFEA CC(C)N1CCC[C@H](CNC(=O)Nc2cccc(C#N)c2)C1 63784468 OBUCNUSTKPFUIJ-OAHLLOKOSA-N 300.406 2.800 30 50 DFEA Cc1cnc([C@H](C)/N=C(/O)N2CC(C)(C)[C@@H]2[C@H]2CCCO2)o1 329546602 HEBKQDLPPLESPW-XQQFMLRXSA-N 307.394 2.847 30 50 DFEA Cc1ccc(C#N)cc1NC(=O)N1CCC[C@H](N2CCCC2)C1 368802868 SWQGQJKGWMQKBR-INIZCTEOSA-N 312.417 2.959 30 50 DFEA N#Cc1cccnc1N1CCC[C@H](c2nccn2CC2CC2)C1 95511177 ZLRXGFGNBAYXRO-INIZCTEOSA-N 307.401 2.944 30 50 DFEA N#Cc1ccccc1-c1nccn1-c1ccc2c(c1)C(=O)NCC2 1772812452 JIWQDBUOTRCZAY-UHFFFAOYSA-N 314.348 2.697 30 50 DFEA C=CCNC(=S)Nc1ccccc1NC(=S)NCC=C 2832181 DKPJGDGKMSPTIN-UHFFFAOYSA-N 306.460 2.631 30 50 DFEA Cc1ccc2nc(CNC(=O)N3CCC(C)(C#N)CC3)[nH]c2c1 355921234 IYNIKTXIHFQVSC-UHFFFAOYSA-N 311.389 2.707 30 50 DFEA Cc1ccc2nc(C3CC3)cc(C(=O)N3CC(O)(CC#N)C3)c2c1 170601790 HWQPTQJGBBQCKR-UHFFFAOYSA-N 321.380 2.521 30 50 DFEA Cc1ccc(SCC(=O)O/N=C(\N)c2ccccc2)cc1 5047614 BKZDCOMONYYXPN-UHFFFAOYSA-N 300.383 2.951 30 50 DFEA C#CCCC1(CCNC(=O)/C=C/c2cnc3ccccc3n2)N=N1 2325891213 YISAQBOZUVUFGC-CMDGGOBGSA-N 319.368 2.725 30 50 DFEA N#Cc1ccccc1NC(=O)Cn1cc(C=O)c2ccccc21 4757554 PZRRGYFITONUPF-UHFFFAOYSA-N 303.321 2.964 30 50 DFEA Cc1cc(C#N)nc(NC[C@H](O)c2ccc3ccccc3c2)n1 253426506 HDYIKSHJRYBRRJ-KRWDZBQOSA-N 304.353 2.955 30 50 DFEA O=C1C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]3C=C[C@@H](C3)[C@]12Cl 254765098 IMTVCXFZYLBGDJ-XNPHGXEZSA-N 311.979 2.989 30 50 DFEA C#C[C@H](CCC)NC(=O)c1ccc(CNC(=O)C=C(C)C)cc1 170611599 HAEGBNXXWANPTQ-QGZVFWFLSA-N 312.413 2.801 30 50 DFEA N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=N)N1CCCCCC1 16671520 KSQGLTFLYUNMBR-LVMDTKJSSA-N 314.349 2.740 30 50 DFEA C[C@@H]1CCCC[C@H]1C/N=C(/O)N[C@H]1CCO[C@@H]1c1nccn1C 328625292 KQENANXCVYEGID-QPSCCSFWSA-N 320.437 2.580 30 50 DFEA C#CCCC1(CCNC(=O)c2c(F)ccc(C(=O)O)c2C)N=N1 2325901001 QAPQYHMZBIWXGN-UHFFFAOYSA-N 317.320 2.528 30 50 DFEA Cc1cccc(OCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1 8559083 MWSZKVGNCOPHEV-UHFFFAOYSA-N 318.760 2.891 30 50 DFEA CC1(C)OB(c2c(O)cccc2OC(F)(F)F)OC1(C)C 309673979 VHLYXLHXKQUQPC-UHFFFAOYSA-N 304.073 2.590 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3cc(C)oc3C)C2)n1 328609322 CVOBDIAHAGBLNV-CYBMUJFWSA-N 316.361 2.788 30 50 DFEA COc1cccc([C@@H]2C[C@@H](O)CN2c2nccc(C)c2C#N)c1 283433830 HNRAKKOWIYFKJB-PBHICJAKSA-N 309.369 2.583 30 50 DFEA Cc1n[nH]cc1C1CCN(C[C@H](O)c2ccc(C#N)cc2)CC1 375382366 WEGQCMRNIQQKQX-SFHVURJKSA-N 310.401 2.503 30 50 DFEA CCN1CC[C@@H](N(C)Cc2cn3ccccc3c2C#N)[C@@H](C)C1 245416448 FDLFSIDFLHYGSS-MAUKXSAKSA-N 310.445 2.973 30 50 DFEA CN(Cc1ccoc1)/C(O)=N/c1nc(Cc2ccccc2)n[nH]1 48360874 KGQZOSDIZRMGBV-UHFFFAOYSA-N 311.345 2.666 30 50 DFEA C=C(C)CN(C)C(=O)NC1CCN([C@@H](C)c2ccncc2)CC1 181592496 MPKJHDUWFONEQS-HNNXBMFYSA-N 316.449 2.825 30 50 DFEA COc1ccc(/C(N)=N/OC(=O)CCC2CCCC2)cc1OC 5060689 RAFZNEBWFDQWAM-UHFFFAOYSA-N 320.389 2.838 30 50 DFEA Cc1noc(C)c1CCC(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1 366440362 BCAGMQYOPDCHGT-AEFFLSMTSA-N 323.396 2.990 30 50 DFEA C[C@H](NC(=O)N1CCC(C)(C(=O)O)CC1)c1cccc(C#N)c1 592207197 OMKZGXUVRXYNSY-LBPRGKRZSA-N 315.373 2.516 30 50 DFEA N#Cc1cccnc1-c1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1 426407482 FEGWGADPPVNFKP-QAQDUYKDSA-N 321.380 2.654 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(Cc2ccc(OCC)nc2)C1 91575383 VMXPDVCFUHZJIP-KRWDZBQOSA-N 304.390 2.723 30 50 DFEA N#Cc1ccc(N2CC[C@H](CNc3ccccn3)C2)c([N+](=O)[O-])c1 195513654 UHULTLISCGWGTA-CQSZACIVSA-N 323.356 2.800 30 50 DFEA N#Cc1c(N)nc2c(c1-c1ccc(Cl)s1)C[C@@H](N)CC2 71760298 YNVKJHRQXKCVNQ-ZETCQYMHSA-N 304.806 2.733 30 50 DFEA CCN(CC)CCNc1oc(-c2ccccc2OC)nc1C#N 585152377 WAZVZWJXISGIJQ-UHFFFAOYSA-N 314.389 2.976 30 50 DFEA N#Cc1ccc(CC(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)cc1 282465656 ICYKWHQTWMBLLV-MSOLQXFVSA-N 324.355 2.574 30 50 DFEA CCCc1csc(NC(=O)Nc2ccn(CCC#N)n2)n1 191619331 UDOJDYZKLNRRSY-UHFFFAOYSA-N 304.379 2.850 30 50 DFEA C[C@@H](Cc1ccncc1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 221434256 IULRVHMAABKLNT-HNNXBMFYSA-N 322.408 2.565 30 50 DFEA C[C@@]1(C/N=C(/O)Nc2cc(C(F)(F)F)ccn2)CCOC1 331202224 BHDCUWQAWIRTBO-LBPRGKRZSA-N 303.284 2.853 30 50 DFEA CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccco1)O2 136266596 DGFXDEYTTYOKTA-PBXWNFIWSA-N 310.313 2.644 30 50 DFEA COc1ccccc1-c1ccc(=O)n(Cc2ccc(C#N)cc2)n1 40266749 LDOCBKIOVBICAN-UHFFFAOYSA-N 317.348 2.839 30 50 DFEA N#Cc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2 95388380 FBDXLXKOQPMWSH-SJLPKXTDSA-N 323.440 2.895 30 50 DFEA N#CC1(CC(=O)N[C@@H]2CCO[C@H]2c2ccc(F)c(F)c2)CC1 601690011 LJBIAHFEQAXXSZ-HIFRSBDPSA-N 306.312 2.605 30 50 DFEA CC(C)OCC(=O)N(Cc1ccccc1)c1ccc(C#N)cn1 585125376 PVLNBXAMNNSIED-UHFFFAOYSA-N 309.369 2.911 30 50 DFEA N#Cc1cc(C#N)c(SCc2ccc(Cl)nc2)nc1N 19853173 IRHWVVMCFBIECD-UHFFFAOYSA-N 301.762 2.748 30 50 DFEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)Cc2ccccc2F)cnn1C 328615451 YLMGSSYVADNSTJ-DOTOQJQBSA-N 317.364 2.897 30 50 DFEA N#C[C@@H](OC(=O)C(=O)O[C@H](C#N)c1ccccc1)c1ccccc1 3121659 JDCCSBRMNGOOPD-HZPDHXFCSA-N 320.304 2.603 30 50 DFEA CC[C@@H](/N=C(/O)N1CCn2nc(C)nc2C1)c1cccs1 328588639 SSECZQRHMHPFLK-LLVKDONJSA-N 305.407 2.529 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)c2cnc3c(c2)CCCC3)C1 91950658 WRIHBWDFAMHTQW-IBGZPJMESA-N 314.429 2.751 30 50 DFEA CCCC1(C(=O)O)CCN(Cc2cc(C#CCO)cs2)CC1 822799607 GZBQDUNPKNSBOA-UHFFFAOYSA-N 321.442 2.559 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@H]2CN2CCCCC2)N=N1 952882406 QPLLMNTYZCLLFD-INIZCTEOSA-N 316.449 2.819 30 50 DFEA CC#CC(=O)N[C@@H](CC(=O)OC)c1cc(Cl)cc(Cl)c1 408515938 WSEJXOXTLWJTNG-LBPRGKRZSA-N 314.168 2.737 30 50 DFEA C=CCCC(=O)N1C[C@H]2[C@@H](NC(=O)OC(C)(C)C)CC[C@H]2C1 221812547 ZAXMNBRKEWQEKA-MJBXVCDLSA-N 308.422 2.714 30 50 DFEA N#Cc1c(-c2cccc(OCCO)c2)cc(-c2ccco2)nc1N 67975379 OIFDETKZEGDKTG-UHFFFAOYSA-N 321.336 2.834 30 50 DFEA N#C[C@]1(NC(=O)[C@@H]2C[C@@]23CCCc2ccccc23)CCSC1 230157274 CBXZVCIMWQMKNW-CGTJXYLNSA-N 312.438 2.796 30 50 DFEA CCN1CC[C@@H](N(C)Cc2cn3ccccc3c2C#N)[C@H](C)C1 174774544 FDLFSIDFLHYGSS-CRAIPNDOSA-N 310.445 2.973 30 50 DFEA C=CCC(=O)N1CC[C@H](C2CCN(Cc3cccnc3)CC2)C1 12319613 MSDAMJUCRXADHZ-SFHVURJKSA-N 313.445 2.718 30 50 DFEA CC1(C)OB(c2ccc([C@H](O)c3nccs3)cc2)OC1(C)C 169745804 WLBDZEXNSNOBAQ-ZDUSSCGKSA-N 317.219 2.524 30 50 DFEA CCCC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC 712291178 RXHVQLVYJLQOAK-UHFFFAOYSA-N 319.210 2.733 30 50 DFEA C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCC2 4530196 ODRBGZKWKUQQOS-UHFFFAOYSA-N 310.444 2.886 30 50 DFEA CCCC(=O)C1=C(N[C@H](C)CC)CC(C)(C)[C@@H](C(=O)OC)C1=O 100319047 KFPSEUITGFOBSN-IAQYHMDHSA-N 323.433 2.786 30 50 DFEA C=CCN(Cc1cccc(OC)c1)C(=O)[C@H](N)Cc1ccccc1 55370009 NLSWYHXCEWFSTR-LJQANCHMSA-N 324.424 2.780 30 50 DFEA OC(=Nc1nnc2n1CCCC2)[C@H]1C[C@]12CCOc1ccccc12 329336183 LPIOWKOUSBPYPH-ACJLOTCBSA-N 324.384 2.943 30 50 DFEA CC/N=C(/N[C@@H]1C[C@H]1C)N(C)Cc1csc([C@H](C)OC)n1 253404738 DSQMFQCEVTZCLS-NTZNESFSSA-N 310.467 2.656 30 50 DFEA Cc1ccc(-n2cnc(C(=O)Nc3cccc(C#N)c3)n2)cc1 252478079 ACOKHMVEBGPJQW-UHFFFAOYSA-N 303.325 2.700 30 50 DFEA CC(C)(C)C(=O)Nc1ncc(F)cc1B1OC(C)(C)C(C)(C)O1 169794023 IUKIHBRQVPSHHI-UHFFFAOYSA-N 322.189 2.505 30 50 DFEA N#CCCC[C@H](NC(=O)N1C[C@@H](F)C[C@@H]1CO)c1ccccc1 458829464 FSCJYBUERUWYAP-XHSDSOJGSA-N 319.380 2.536 30 50 DFEA C[C@H]1[C@@]2(C#N)C(=N)N=C3O[C@@]1(C)O[C@@H](c1ccc(F)cc1)[C@@]32C#N 226996623 DYSQFNOSUQDETD-LGKSDMQFSA-N 324.315 2.689 30 50 DFEA C=CCC[C@@H](CO)NC(=O)Cc1c[nH]c2cccc(OCC)c12 408520511 JBNXGPYRCCOHHD-AWEZNQCLSA-N 316.401 2.552 30 50 DFEA COc1ccc(-c2nc(N3CCCCC3)nc(O)c2C#N)cc1 5095555 KLJALUXFJVMRGX-UHFFFAOYSA-N 310.357 2.720 30 50 DFEA C#CCCC1(CCC(=O)N2CC3(CCCC3)C[C@@H]2C(=O)O)N=N1 2325900616 BVZQTLINSRPXOI-CYBMUJFWSA-N 317.389 2.588 30 50 DFEA CN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccccc1)CCC2 4728847 KQKRPXZSIRAHTK-UDWIEESQSA-N 306.369 2.758 30 50 DFEA C[C@H]1CCC[C@]1(C#N)NC(=O)c1ncccc1Br 252480221 BYKRIFYEEDFWKK-TVQRCGJNSA-N 308.179 2.656 30 50 DFEA C[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCN(CC#N)C2)CC(C)(C)C1 356590325 ICIAETQYQUJEQD-OWCLPIDISA-N 305.466 2.801 30 50 DFEA CC(C)n1ncc(C(=O)N[C@H](C#N)c2ccccc2Cl)c1N 253429809 GNTCISJMSCIYBT-CYBMUJFWSA-N 317.780 2.694 30 50 DFEA N#C[C@@H](C(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1 36184069 AJUGWGGXFDHBCU-LJQANCHMSA-N 319.408 2.685 30 50 DFEA C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCC2CCCC2)C1=O 128420806 PJFUDYGIIJQHGW-GOSISDBHSA-N 311.385 2.906 30 50 DFEA CC(C)(C)OC(=O)N1C[C@H]2[C@H](B3OC(C)(C)C(C)(C)O3)[C@H]2C1 1772717857 BQYVNLKMKFRPJH-GDNZZTSVSA-N 309.215 2.946 30 50 DFEA C#Cc1cc(C)cnc1N1CCC(NC(=O)OC(C)(C)C)CC1 1775998817 KVKZWKBHBXTGDG-UHFFFAOYSA-N 315.417 2.865 30 50 DFEA CC1(C)OB(c2cccc(C(=O)C(F)(F)F)c2)OC1(C)C 169956722 SSSNNFUDRJNVLI-UHFFFAOYSA-N 300.085 2.731 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCCc3scnc32)N=N1 2325887495 WPWLYYPCCFVYRG-LLVKDONJSA-N 302.403 2.645 30 50 DFEA C=CCc1c(C)nc(Nc2nc(C)c3ccccc3n2)[nH]c1=O 9288030 OKNOTGSAXVTASJ-UHFFFAOYSA-N 307.357 2.802 30 50 DFEA Cn1cc(C#N)cc1C(=O)N(Cc1ccncc1)Cc1ccco1 216081574 WNODLTKTAONAQJ-UHFFFAOYSA-N 320.352 2.727 30 50 DFEA Cn1cc(-c2ncc(C(F)(F)F)cc2Cl)cc(C#N)c1=O 261494882 PNENPPFCUMPSRW-UHFFFAOYSA-N 313.666 2.991 30 50 DFEA COC(=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1 169807784 WEDOOEMXFXWHAU-UHFFFAOYSA-N 312.174 2.926 30 50 DFEA in-vitro C=CCOc1ccc(C(=O)NC[C@@H]2C[C@@H](C)O[C@@H]2C)cc1OC 408521225 MOKVKHYZBOOFLN-NFAWXSAZSA-N 319.401 2.803 30 50 DFEA C=CCCCCNC(=O)N1CCSC[C@@H]1c1cnn(C)c1 252496562 PLOAUDJYSSFOAS-CQSZACIVSA-N 308.451 2.576 30 50 DFEA COC(=O)C(Cl)(Cl)C(=O)C(Cl)=C(Cl)Cl 3075326 QJPUSGMFJYGJHB-UHFFFAOYSA-N 300.352 2.788 30 50 DFEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O 4143840 WTDLRGNADWLACP-NSHDSACASA-N 315.369 2.648 30 50 DFEA O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 100026680 SUORUQZBFOQDGX-UHFFFAOYSA-N 308.071 2.910 30 50 DFEA COCCn1cc2c(n1)[C@H](/N=C(/O)[C@@H]1CCO[C@H](C)C1)CCC2 329322662 JNJOBMXWSMVCFY-UMVBOHGHSA-N 321.421 2.679 30 50 DFEA COc1ccc(NC(=O)NCCC[C@H]2CCOC2)cc1C#N 96153920 NUTRTOAMCNYIMC-LBPRGKRZSA-N 303.362 2.505 30 50 DFEA CN(C)C/C=C/C(=O)N1CCC([C@H](C#N)c2ccccc2)CC1 1875379106 MUGPHKQAYKFLKI-AHKGRUIUSA-N 311.429 2.650 30 50 DFEA COc1ccccc1[C@@H](N)CN=c1[nH]cc(C#N)c2ccsc12 2325859933 QFMRVRCKMKYWBT-AWEZNQCLSA-N 324.409 2.710 30 50 DFEA Cn1cncc1[C@H]1C[C@@H](Nc2ncc(C#N)cc2Cl)CCO1 328628737 OAHBIVBGHKDWLC-SMDDNHRTSA-N 317.780 2.672 30 50 DFEA Cc1cc(N[C@@H](Cc2ccccn2)[C@H]2C[C@H](O)C2)nc(C)c1C#N 252536797 JOPLLPAOKMNPMO-ZVZYQTTQSA-N 322.412 2.759 30 50 DFEA CCOC[C@H]1CCCN1Cc1ccc(C#CC(C)(C)O)s1 823318457 HNVKYUZYZLYIPX-CQSZACIVSA-N 307.459 2.871 30 50 DFEA C#CCCC1(CCC(=O)N2CCN(CCC(C)(C)C)CC2)N=N1 952881638 MGKPZEASEYGQGC-UHFFFAOYSA-N 318.465 2.923 30 50 DFEA COc1ccc(/C=C/c2nc(C(=O)O)ccc2C#N)cc1C#N 170639986 NORCTKGLRPWSNW-GORDUTHDSA-N 305.293 2.702 30 50 DFEA Cc1cc(C)c(C#N)c(N[C@@H]2CCCN(C(=O)c3ccco3)C2)n1 1506405141 CGDRRQBSJOEHJY-CQSZACIVSA-N 324.384 2.880 30 50 DFEA C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@@H]2COCCO2)c1 54497 MXPOLLOVAUKVOC-MRXNPFEDSA-N 318.417 2.669 30 50 DFEA Cc1n[nH]c(C)c1-c1cc(-c2cnn(C(C)C)c2)c(C#N)c(N)n1 71730577 MBZSEBBRURFGMC-UHFFFAOYSA-N 321.388 2.987 30 50 DFEA Cn1cccc1[C@@H]1CCCN1Cc1cnc2ccc(C#N)cn12 179706094 NOCWOGPLHXCTPZ-KRWDZBQOSA-N 305.385 2.882 30 50 DFEA Cn1cc(C[N@@]2C[C@@H]2COc2c(C#N)ccc3ccccc23)cn1 1875378340 AHXBJCRJOHSPSZ-HXOBKFHXSA-N 318.380 2.708 30 50 DFEA C=C(C)C[C@@H](C)C(=O)NCc1ccc(OCC(F)(F)F)nn1 585128011 PKIJOYHIEXWBBE-SNVBAGLBSA-N 317.311 2.636 30 50 DFEA Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)NC(C)(C)C)o1 1775964783 CRYLALNGAKKJFC-UHFFFAOYSA-N 319.386 2.599 30 50 DFEA N#Cc1c(NCc2nc(C(N)=O)cs2)cccc1-n1cccc1 2325867217 OPYQADUCLFIUPE-UHFFFAOYSA-N 323.381 2.516 30 50 DFEA C#CCCC1(CCC(=O)NCCCn2nccc2C2CC2)N=N1 2325891373 BRTVGJYIMODWMC-UHFFFAOYSA-N 313.405 2.623 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@H]4[C@H]5[C@H]([C@H]6C[C@H]64)[C@@H]2[C@H]53)cc1 104287898 ASKHFMAANFNHMR-LXROWEMRSA-N 316.422 2.847 30 50 DFEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CSc1nc(CC)n[nH]1 65374022 ACKFKQFHIRCOQM-VXGBXAGGSA-N 306.435 2.581 30 50 DFEA C=CCn1cc(-c2cc(-c3cccc(O)c3)nc(N)c2C#N)cn1 67842217 CGVBUYAXRDPESH-UHFFFAOYSA-N 317.352 2.958 30 50 DFEA CO[C@H]1CCC[C@H](OC(=O)Cc2cccc(OCC#N)c2)C1 241124344 JHMSOTLFWORXKX-HOCLYGCPSA-N 303.358 2.632 30 50 DFEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2O 263612727 YLTCTXBDDHSLCS-HMSXXHTOSA-N 304.430 2.852 30 50 DFEA Cc1cccnc1Oc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1 906817311 YNZHUGXTMRNHPT-HNNXBMFYSA-N 323.352 2.547 30 50 DFEA CC1(C)OB(c2ccc(OCc3ccccn3)cc2)OC1(C)C 203792290 MRYATOXDFUGMNE-UHFFFAOYSA-N 311.190 2.960 30 50 DFEA Cc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1 5073246 OMUAWZMOPBZGAR-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA Cc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)cc1C 4318743 VNCDEUHWCJVJOM-UHFFFAOYSA-N 318.398 2.802 30 50 DFEA CC(C)CNC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 382641114 NZUAGZUVXVGWLY-UHFFFAOYSA-N 318.226 2.763 30 50 DFEA C#CCCC1(CCNC(=O)c2c(C3CC3)nn3ccccc23)N=N1 2325891490 KIDNWULKDIVAFY-UHFFFAOYSA-N 321.384 2.907 30 50 DFEA COc1cccc(SCC(=O)N2CCC[C@](C)(C#N)C2)c1 584898859 RXKSWXVHHKOIHO-MRXNPFEDSA-N 304.415 2.940 30 50 DFEA Cc1nn(C)cc1N=C(O)N1CCC(Cc2cccnc2)CC1 328588740 VZAXRXGUAXOFKI-UHFFFAOYSA-N 313.405 2.624 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCOC3(CCCC3)C2)N=N1 952882899 YYNKZNNDNXAOAM-CQSZACIVSA-N 303.406 2.950 30 50 DFEA CC1(C)OB(c2ccc(OC(F)(F)F)c(C#N)c2)OC1(C)C 221837587 AKQMEBYWEIHSNG-UHFFFAOYSA-N 313.084 2.756 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(/C(O)=N/[C@@H]3CCC[C@@H]3C)C2)n1 328624077 JQUHWYAMZFWRSI-IACUBPJLSA-N 319.409 2.840 30 50 DFEA Cc1ccc(OCc2cccc(C(=O)N3CC(C#N)C3)c2)cn1 590487073 XFKSTVPCAURMFW-UHFFFAOYSA-N 307.353 2.565 30 50 DFEA Cc1cccc(C/N=C(/O)CN2CCC[C@]23CCN=C3O)c1 328596853 AWDCGOJCLHEUAM-QGZVFWFLSA-N 301.390 2.646 30 50 DFEA Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1c[nH]c(C#N)c1 328624446 JXDRTAKNIDWGKH-LLVKDONJSA-N 314.414 2.843 30 50 DFEA N#Cc1ccc(N2CC[C@@H](n3cccn3)C2)c(Br)c1 292253756 HIIFCOYSYZRGBL-GFCCVEGCSA-N 317.190 2.969 30 50 DFEA CC(C)(C)[C@H]1OCC[C@@H]1c1noc(C2(C#N)CCOCC2)n1 299752539 UMYBBQSMKOEYEP-RYUDHWBXSA-N 305.378 2.560 30 50 DFEA C#CCCCc1noc([C@H]2CCCN(C(=O)[C@@H](C)CC)C2)n1 1875321037 RUHDBKQKRXSZPS-KBPBESRZSA-N 303.406 2.778 30 50 DFEA C=CCN(Cc1ccc(C)s1)C(=O)c1cn(C)c(C)cc1=O 952961112 LNOCAMQSJSYVGL-UHFFFAOYSA-N 316.426 2.892 30 50 DFEA C[C@@H]1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)[C@@H](c2ccco2)C1 195531596 PBNNKEIHMZKYJQ-SIIHOXLZSA-N 315.417 2.861 30 50 DFEA C[C@H]1CN(c2cccc(Cl)c2)CCN1c1nccnc1C#N 585142151 PVHFAZMUJSTFID-LBPRGKRZSA-N 313.792 2.717 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](C)c2snnc2C2CC2)N=N1 2325900453 ZMXMEJISWWTWRK-JTQLQIEISA-N 317.418 2.948 30 50 DFEA Cn1cc(CNCCC2CCOCC2)c(-c2ccc(C#N)cc2)n1 350286955 MVXLLUGNZJCUQN-UHFFFAOYSA-N 324.428 2.865 30 50 DFEA O/C(=N/C[C@H]1CCCN1c1cccnn1)c1cccc2c1CCC2 329618189 SUWBHEPOQJBHPK-OAHLLOKOSA-N 322.412 2.939 30 50 DFEA Cc1ccc2cc(CN3CCN(C4CC4)[C@@H](C#N)C3)ccc2n1 370475382 HOHNOKXDJLKRHV-SFHVURJKSA-N 306.413 2.715 30 50 DFEA C[C@@H]1[C@@]2(C#N)C(=N)N=C3O[C@@]1(C)O[C@@H](c1ccc(F)cc1)[C@@]32C#N 226996612 DYSQFNOSUQDETD-YRXDIIMVSA-N 324.315 2.689 30 50 DFEA CCCCCCCCCCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2 239305898 GEFQZXHANGGTQE-KLHDSHLOSA-N 323.433 2.898 30 50 DFEA CC1(C)OB(c2ccc(Br)nc2Cl)OC1(C)C 169794077 OLYSTLGBIZPJTL-UHFFFAOYSA-N 318.407 2.797 30 50 DFEA in-vitro Cc1ccc(CN2CCC[C@H]2C[C@H](O)c2cnn(C)c2)cc1C#N 859222983 YXLUOOMSSIHNMA-OALUTQOASA-N 324.428 2.688 30 50 DFEA N#CCC[C@@H](C#N)CN1CCC(O)(Cc2cccc(F)c2)CC1 186937062 HOPFZHFIEVAGJS-INIZCTEOSA-N 315.392 2.639 30 50 DFEA CCS[C@@H]1CC[C@H](N(C)CC(=O)N[C@](C)(C#N)C(C)C)C1 110642175 NUYVRXUXXPDSAB-SQWLQELKSA-N 311.495 2.647 30 50 DFEA CCOC(=O)c1c(NC(=O)CC#N)sc2c1CC[C@H](C)C2 5474093 OZQFMZHRNNVVQY-VIFPVBQESA-N 306.387 2.902 30 50 DFEA CC(C)c1nc(CNC(=O)CNc2ccc(C#N)cc2)cs1 584906755 RGOFOOPAVRDXPY-UHFFFAOYSA-N 314.414 2.866 30 50 DFEA N#Cc1ccc(NC[C@H](O)c2cccc(Br)c2)nc1 242338994 ZEAZFHXTGNHEBC-ZDUSSCGKSA-N 318.174 2.861 30 50 DFEA CC#CCNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1 343896353 UGMKQTPYHXCLRV-UHFFFAOYSA-N 309.247 2.509 30 50 DFEA N#Cc1ccc(N(Cc2ccccc2)C(=O)COCC2CC2)nc1 585124949 AYKGRRLDEGDLHT-UHFFFAOYSA-N 321.380 2.913 30 50 DFEA CN(Cc1cccnc1)C[C@H]1CCN(Cc2ccc(C#N)o2)C1 190473532 KWVWRKMGMMUTQZ-MRXNPFEDSA-N 310.401 2.500 30 50 DFEA N#C[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)CCN1Cc1ccccc1 195530280 FXPHLHYMMHKBHF-QZTJIDSGSA-N 309.413 2.579 30 50 DFEA COc1ccc2c(c1)C1(CC1)CN(C(O)=Nc1ccnnc1C)C2 329537698 VATLJXAGRFWLFL-UHFFFAOYSA-N 324.384 2.887 30 50 DFEA CC(C)c1ccc(/C(O)=N/[C@@H](CCO)C2CCOCC2)c(O)c1 331246840 VHAPTCFXXKOJQD-INIZCTEOSA-N 321.417 2.998 30 50 DFEA C[C@H](C(=O)O)n1cc(-c2ccccc2C#Cc2ccccc2)nn1 95358563 OYIHJWTZKRTIOC-CQSZACIVSA-N 317.348 2.991 30 50 DFEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1Cl 169951926 ISLNWYBITMRHFV-UHFFFAOYSA-N 310.586 2.734 30 50 DFEA COc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1 1667107 QKOHDTUYTWQQLO-UHFFFAOYSA-N 307.167 2.628 30 50 DFEA CCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 28539044 OBACDZMAJJOBJC-LBPRGKRZSA-N 301.383 2.561 30 50 DFEA Cn1cc(/C(O)=N/[C@@H]2CC23CCCCC3)c([C@H]2CCOC2)n1 328619792 GFTRCFQBRDCCBE-GXTWGEPZSA-N 303.406 2.951 30 50 DFEA Cc1cc(N[C@H]2C[C@@H](C)OC2=O)n2c(nc3ccccc32)c1C#N 241588451 PDHDELBIESWGGL-RISCZKNCSA-N 320.352 2.784 30 50 DFEA N#Cc1c[nH]c(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)c1 299741232 DZIPWEYWIGJOJR-BBRMVZONSA-N 313.332 2.533 30 50 DFEA C#CCCC1(CCC(=O)N2CCC[C@@H]2c2cn(C)nc2C)N=N1 952882912 ZDTVYMUYFLIMHV-OAHLLOKOSA-N 313.405 2.748 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](C)CN2CCC(C)CC2)N=N1 952882487 RGUVOMPAZNMJTB-HNNXBMFYSA-N 304.438 2.579 30 50 DFEA CCOC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1 202323609 HIHHABIPIFTGQM-UHFFFAOYSA-N 315.178 2.644 30 50 DFEA C=CCc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O 4949652 OPWKTCKLPMDAOW-CMDGGOBGSA-N 312.321 2.984 30 50 DFEA C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1CCCNCC1 55385066 VJMTWOCHKJXPAL-MRXNPFEDSA-N 316.445 2.990 30 50 DFEA N#Cc1cnc(NCc2cccc(COC3CCOCC3)c2)cn1 133373249 ATBMEBFATPDLKB-UHFFFAOYSA-N 324.384 2.656 30 50 DFEA N#Cc1cc(NS(=O)(=O)C[C@H]2CCCCO2)ccc1Cl 150839832 PCBUCKBBTXEVJR-GFCCVEGCSA-N 314.794 2.522 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CC[C@H](N)c3ccccc32)N=N1 2325900771 ISJLHCVVHMXMGN-JKSUJKDBSA-N 310.401 2.993 30 50 DFEA CCN(Cc1ccncc1)[C@H]1CCCN(c2cccc(C#N)n2)C1 72144710 VRJICRHBJSCGEW-SFHVURJKSA-N 321.428 2.839 30 50 DFEA N#Cc1cccc(-n2cccc2CN2CCC[C@@H](CCN)C2)c1 71754378 RXDALJMTFGJOLL-INIZCTEOSA-N 308.429 2.910 30 50 DFEA N#C[C@@H]1CN(C(=O)/C=C/c2cc3ccccc3o2)CCN1C1CC1 370972858 MAHIUWJUQKTJJR-KXPUMZMLSA-N 321.380 2.645 30 50 DFEA Cc1nc(N2CC[C@@](O)(c3ccccc3)C2)c(C#N)c(C)c1C 670469181 MYQOQYBMSQXSTG-IBGZPJMESA-N 307.397 2.976 30 50 DFEA N#Cc1cnccc1N1C[C@@H]2CCC[C@]2(c2nnc(C3CC3)o2)C1 685940257 ATILHPXJYDZWJP-KSSFIOAISA-N 321.384 2.772 30 50 DFEA C#CCCC1(CCC(=O)N(CC(C)C)C2CCN(C)CC2)N=N1 952882394 QMPZABCVDZCUFR-UHFFFAOYSA-N 318.465 2.921 30 50 DFEA C=CCC(=O)N1CC[C@]2(CCCN(CC3CCCCC3)C2=O)C1 15076198 NJIUAILVXYVUDY-LJQANCHMSA-N 318.461 2.984 30 50 DFEA CN(C)c1ccnc(SCC(=O)Nc2ccccc2)c1C#N 19334574 MWGPKDXNILIYRE-UHFFFAOYSA-N 312.398 2.750 30 50 DFEA O=C1C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)c2ccccc21 2543599 RIWMSZAWFLZAKW-UHFFFAOYSA-N 323.260 2.786 30 50 DFEA C=CCN1CC[C@@H](CNC(=O)Nc2ccc(OCC)cc2F)C1 96139435 CBGQSLOPUARXMD-ZDUSSCGKSA-N 321.396 2.854 30 50 DFEA O=C1C=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=C1Cl 266232 XFOCNDRBIYNOOD-OQLLNIDSSA-N 316.165 2.731 30 50 DFEA O=[N+]([O-])c1cccc(/C=N/NC(=S)NC2CCCCC2)c1 2172252 JCRCFJHIGFTONV-XNTDXEJSSA-N 306.391 2.726 30 50 DFEA C=C(C)COc1cccc(CN[C@H](COC)c2ccnn2C)c1 55090581 PRXRJWXXHKFQSZ-QGZVFWFLSA-N 315.417 2.852 30 50 DFEA CCn1nccc1[C@@H]1OCC[C@H]1C(O)=Nc1ccc(C)nc1 328630627 QAUTZWJPZZKBMA-UKRRQHHQSA-N 300.362 2.972 30 50 DFEA N#Cc1cc(C(=O)N2CC[C@@H](Cc3ccncc3)C2)ccc1F 375212314 SPZUWTKJKVWTNO-AWEZNQCLSA-N 309.344 2.797 30 50 DFEA COc1ccc(OC)c2c1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]25C[C@@H]6O[C@H]6C[C@]12[C@H]5[C@H]34 254595930 QYMUEUYHDQMJII-VADXYSLFSA-N 308.377 2.938 30 50 DFEA CN(Cc1cc(C#N)cs1)C(=O)Cc1cc(C2CC2)no1 887964650 MCRKGEGXRKASHC-UHFFFAOYSA-N 301.371 2.686 30 50 DFEA C[C@]1(CN2CCO[C@H](c3cccc(C#N)c3)C2)CCCCO1 1414123191 ZTOCXYZDTXBVFX-ZWKOTPCHSA-N 300.402 2.891 30 50 DFEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1[nH]c2c(c1C)C(=O)CCC2 225495580 HCBFMRXVEBIQBA-PXAZEXFGSA-N 316.401 2.553 30 50 DFEA CCN(c1ccc(C#N)c(Cl)c1)S(=O)(=O)c1cccnc1 194826346 NWDAOYRYITWOKC-UHFFFAOYSA-N 321.789 2.822 30 50 DFEA COc1ccc(N/C(=N/C(C)=O)Nc2nc(C)cc(C)n2)cc1 13633971 DWTWLWPAPNMSMC-UHFFFAOYSA-N 313.361 2.529 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](C)C[C@H]2CCCCN2C)N=N1 2325892973 XTKBHGUVSOVASQ-LSDHHAIUSA-N 304.438 2.721 30 50 DFEA N#Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)c(F)c1 4853488 RWZMURMAYSNHIF-UHFFFAOYSA-N 309.344 2.660 30 50 DFEA CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1C 170003148 ZJBAPGWAVGOKBU-UHFFFAOYSA-N 309.602 2.906 30 50 DFEA C=C[C@@H]1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 1506397418 TUURKLHYGXSMRM-SNVBAGLBSA-N 301.795 2.545 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C2\CCc3ccccc32)cc1 16932891 YOWVLOMBIBKGFG-WUKNDPDISA-N 300.383 2.624 30 50 DFEA CN(C)c1cccc(NC(=O)c2cccc3[nH]cc(C#N)c23)n1 2325865027 KANHFCMOSSXJRR-UHFFFAOYSA-N 305.341 2.753 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(C(=O)CCc2ccsc2)C1 91849205 AEVASCDSXRDOIV-INIZCTEOSA-N 307.415 2.950 30 50 DFEA C=CCCC[C@@H](Cc1ccccn1)NCC(C)(C)C(=O)NC 1616040801 FCWVHPHZUSWOLI-INIZCTEOSA-N 303.450 2.711 30 50 DFEA O/C(=N/CCc1cccc(F)c1)c1c[nH]nc1[C@@H]1CCOC1 328636573 VOKJGZFMHMUJQB-GFCCVEGCSA-N 303.337 2.600 30 50 DFEA COc1ccc2c(c1OC)C1=CC(=O)CC[C@]13CCN(C)[C@H]3C2 4557435 NTBUZVDJIPAXSX-LPHOPBHVSA-N 313.397 2.697 30 50 DFEA Cc1cccc2c1[nH]c1nc(N/N=C\c3cccc(O)c3)nnc12 32609462 RZKVRLCGFZJULL-NVMNQCDNSA-N 318.340 2.966 30 50 DFEA C=C(C)C(C)(C)C(=O)NC[C@@H]1CCCN(Cc2cc(C)[nH]n2)C1 67688979 CPHGFYLJGIHNMI-HNNXBMFYSA-N 318.465 2.649 30 50 DFEA C=CC[C@@]1(CO)CCCN(C(=O)CCc2ccc(O)cc2)C1 91410988 YHJBPCRZIBTSIZ-GOSISDBHSA-N 303.402 2.502 30 50 DFEA Cc1ccc(C#C[C@@H](Cc2ccccc2)N2CCC(O)CC2)nc1 95505146 YSMNZJOSAVMVFR-FQEVSTJZSA-N 320.436 2.810 30 50 DFEA CCN(CC)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169745889 OEIVWKLPBDQFDR-UHFFFAOYSA-N 318.226 2.860 30 50 DFEA in-vitro CC1(C)OB(c2ccc(OCc3ccccc3)nc2)OC1(C)C 169745923 MXNLRVZITPPZHT-UHFFFAOYSA-N 311.190 2.960 30 50 DFEA in-vitro COC(=O)[C@H](C)c1cccc(N=C(O)CCc2cnn(C)c2)c1 328596993 CGLBVIRSKCDEDT-GFCCVEGCSA-N 315.373 2.917 30 50 DFEA C[C@@H](NCC1(CO)COC1)c1ccc(-c2cccc(C#N)c2)cc1 367783661 NGAAQHPPDDKMHO-OAHLLOKOSA-N 322.408 2.885 30 50 DFEA COCc1ccc(NC(=O)N2CCC[C@@H](OC)CC2)cc1C#N 888100461 PMYHMSUZYBQPNX-MRXNPFEDSA-N 317.389 2.737 30 50 DFEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N(CCC#N)CC3CCC3)n[nH]c21 1857532748 OTKVNINOEITLEJ-NEPJUHHUSA-N 316.405 2.588 30 50 DFEA C#CCCCc1noc([C@@H]2CCCN(C(=O)[C@@H](C)CC)C2)n1 1875321039 RUHDBKQKRXSZPS-UONOGXRCSA-N 303.406 2.778 30 50 DFEA Cn1cc(C[N@]2C[C@H]2COc2cccc3ccc(C#N)cc23)cn1 1875378887 KVHJMZOROZNRIZ-GAJHUEQPSA-N 318.380 2.708 30 50 DFEA Cc1cc(Oc2c(C#N)cccc2C#N)ccc1S(C)(=O)=O 2325841071 BXALTCHZDJQFFC-UHFFFAOYSA-N 312.350 2.934 30 50 DFEA C=CCn1c(S[C@H](C)C(=O)O)nnc1-c1ccc(OC)cc1 2886054 OXTBXBFPLXDRIK-SNVBAGLBSA-N 319.386 2.705 30 50 DFEA Cc1cccn2c(=O)c(/C=N/O)c(Nc3ccccc3F)nc12 100675191 SFXYBOMPKMDQDW-GIJQJNRQSA-N 312.304 2.694 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1/N=C(/O)[C@H](C)n1cccc1 328611070 KGGXUWGWECQBGH-DZKIICNBSA-N 316.405 2.886 30 50 DFEA COc1ccc(/C=C\C(=O)c2ccnn2C)cc1Cn1cccn1 6827517 WGAVTIBOFLMDTH-XQRVVYSFSA-N 322.368 2.570 30 50 DFEA CCC(C)(C)c1cc(-c2ccc(C(N)=O)cc2)c(C#N)c(N)n1 71439594 ZNIVCIOREDNAHA-UHFFFAOYSA-N 308.385 2.989 30 50 DFEA COC(=O)CCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1 217047203 KRTVVHQFLHURFF-UHFFFAOYSA-N 324.613 2.745 30 50 DFEA N#Cc1cc(-c2cccc(C(=O)N3CCCNCC3)c2)ccc1F 426667664 VNTDKQQKQCDJOB-UHFFFAOYSA-N 323.371 2.800 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1CN=c1cc(-c2ccccn2)nc(C)[nH]1 1875264232 FNELVEKDZPMMQB-KBXCAEBGSA-N 310.401 2.662 30 50 DFEA CCn1nc(C)c([C@@H](C)NCc2ccc(C#CCO)s2)c1C 1506422342 AKAURJKKDNWYBZ-GFCCVEGCSA-N 317.458 2.776 30 50 DFEA CCN(CC)C(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 204924995 QQURTOCTDZOVMO-UHFFFAOYSA-N 317.238 2.776 30 50 DFEA COc1cccc(N2CCN(c3ccc(C#N)cn3)C[C@@H]2C)c1 2325713424 HOCULRGVWCTDTE-AWEZNQCLSA-N 308.385 2.677 30 50 DFEA CN(Cc1cc(C#N)cs1)C(=O)c1cnc(N)c(Cl)c1 2325818448 CMKSTSXHEPJVDI-UHFFFAOYSA-N 306.778 2.523 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2C[C@]23CCc2ccccc23)N=N1 2325890993 KYEBLKWNJZMMJU-AEFFLSMTSA-N 307.397 2.972 30 50 DFEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5[C@@H]4[C@H]3[C@@H]52)cc1 257356947 LFXMJYZCVJYGQO-AAGMYBPSSA-N 304.411 2.991 30 50 DFEA C=CCn1nc(C)c(C(=O)N[C@@H](C)C(O)(CC=C)CC=C)c1C 670438229 SFMBLDDIWKNNOC-HNNXBMFYSA-N 317.433 2.688 30 50 DFEA C=C(C)[C@@H]1C[C@H](C#N)[C@H](C)[C@@H](NC[C@@H](O)CN2CCCCC2)C1 1875275077 UURMFVFMVPBDSX-VHPHOLNESA-N 319.493 2.553 30 50 DFEA CC#CC(=O)Nc1ccc(F)c(NC(=O)c2ccoc2C)c1 1875363001 BMQQVQUEFAZUHN-UHFFFAOYSA-N 300.289 2.941 30 50 DFEA C[C@@H](c1ccccc1F)N(C)C[C@H](O)CC1(C#N)CCOCC1 599263343 GICQQGGORFTMNA-LSDHHAIUSA-N 320.408 2.890 30 50 DFEA N#Cc1cccnc1NCCOC(=O)c1cncc2sccc12 2325854285 WBWMLYKXPFRYBB-UHFFFAOYSA-N 324.365 2.832 30 50 DFEA N#Cc1cc(=NC[C@H]2NCCc3ccccc32)c2ccccc2[nH]1 2325858159 AVVYTPSSTCOIEN-HXUWFJFHSA-N 314.392 2.827 30 50 DFEA COc1ccnc(N/C=N/OCc2ccc(F)cc2)c1C#N 4024585 YVKMFSDHWFUQCI-UHFFFAOYSA-N 300.293 2.673 30 50 DFEA COc1ccc2c(c1)CCN(C(=O)c1ccccc1C#N)CC2 95353992 VUDAOGNXIZVZQN-UHFFFAOYSA-N 306.365 2.808 30 50 DFEA Cc1ccccc1[C@H](C(=O)NCc1ccc(C#N)cc1)N(C)C 95500100 RUZNTIYTZAGUPS-GOSISDBHSA-N 307.397 2.786 30 50 DFEA Cc1nnc(N2CCC[C@@H](NCc3ccccc3)C2)c(C#N)c1C 301541386 CHMKMYULXWHQIE-QGZVFWFLSA-N 321.428 2.724 30 50 DFEA CO[C@]1(C)C[C@H](/N=C(/O)N2CC[C@@H](n3cc(C)cn3)C2)C1(C)C 329543123 FFGSGMPZVQWRSD-JKIFEVAISA-N 320.437 2.556 30 50 DFEA COc1ccc(CC(=O)N(C2CC2)C2(C#N)CCC2)cc1F 330092746 QZLDCIHQJHOKAT-UHFFFAOYSA-N 302.349 2.814 30 50 DFEA N#C[C@H]1CCCN(C(=O)NCCCn2ccc3ccccc32)C1 426526054 JSZAOVMBXVOPRS-OAHLLOKOSA-N 310.401 2.977 30 50 DFEA Cc1c(CNC(=O)CC2=C(c3ccccc3)CCC2=O)cnn1C 584888198 ZHOIJTUOKKNAQM-UHFFFAOYSA-N 323.396 2.552 30 50 DFEA C=CCCC(=O)N1C[C@@H](O)[C@H](Cc2ccc3ccccc3n2)C1 1529150980 CWOZZEPXNXLVNM-CRAIPNDOSA-N 310.397 2.563 30 50 DFEA O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S 4901110 XUDLIWKBFUXJLH-RIYZIHGNSA-N 315.314 2.991 30 50 DFEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@@]43C)[C@@H]1CC[C@@H]2O 25723415 ZOIPFFUVGMVQGE-LXKHFVGGSA-N 304.430 2.850 30 50 DFEA endogenous,in-man C/C(O)=N/C1CN(C[C@H](CC(C)C)/N=C(/O)OC(C)(C)C)C1 328595355 SCOOXLWVKOHUOQ-ZDUSSCGKSA-N 313.442 2.791 30 50 DFEA CC(C)(CC#N)CS(=O)(=O)N[C@@H]1CCCc2ccccc21 295275262 JXXNTQMZIRFSIK-OAHLLOKOSA-N 306.431 2.923 30 50 DFEA CC1(C)OB(C2CCN(C(=O)c3cccnc3)CC2)OC1(C)C 864235126 IMGDYDVZRVMMSY-UHFFFAOYSA-N 316.210 2.780 30 50 DFEA CCc1c(C(=O)Nc2cccc(C#N)c2)nnn1-c1ccccc1 252478094 ADCVWQXIKZPPSA-UHFFFAOYSA-N 317.352 2.954 30 50 DFEA C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C/C(=C\N(C)C)C(=O)[C@@H](C)[C@@H]21 1875251998 ARBOYJJIGJQTEQ-ZASGFRQMSA-N 305.418 2.635 30 50 DFEA C(#Cc1cn[nH]c1)c1ccc(CN[C@H]2CCCc3c[nH]nc32)cc1 1875284826 OQHNDMVTWHQYTN-SFHVURJKSA-N 317.396 2.700 30 50 DFEA Cc1cn2ccnc(C(=O)O[C@@H](C)c3ccc(C#N)s3)c2n1 1875324373 VSXJWVAHZRQGIQ-JTQLQIEISA-N 312.354 2.889 30 50 DFEA N#Cc1ccc(CC(=O)N2C[C@@H](O)C[C@H]2c2cccc(F)c2)cc1 282465661 ICYKWHQTWMBLLV-ROUUACIJSA-N 324.355 2.574 30 50 DFEA C/C(=N\Nc1cc(Cl)ncn1)c1ccc2c(c1)OCCO2 222078347 RNGAAVRSFFOXRB-GIJQJNRQSA-N 304.737 2.737 30 50 DFEA CCC#CCN1CCCN(C(=O)c2c[nH]c3ccccc23)CC1 1772805841 QRAUDGDZAXHGJK-UHFFFAOYSA-N 309.413 2.729 30 50 DFEA COc1cccc(/C=N/N=C/c2cccc(OC)c2O)c1O 1744000 AACLWARNDYMNGI-BEQMOXJMSA-N 300.314 2.568 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1cccc(C#N)c1 284539070 FYKZTKZCDNOFOU-OKZBNKHCSA-N 300.402 2.574 30 50 DFEA C#CCOc1cccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)c1 72119391 MOBOYMJPMLSAGX-OAHLLOKOSA-N 309.369 2.950 30 50 DFEA C[C@]1(c2ccc(F)cc2)CCN(C(=O)C2(C#N)CCOCC2)C1 376012838 FIXPFDABPNJZIS-KRWDZBQOSA-N 316.376 2.636 30 50 DFEA N#Cc1ccc(OC[C@H](O)CN2CCC[C@H]3CCCC[C@H]32)cc1 239425937 VMRNUWXISBAWNP-ZHALLVOQSA-N 314.429 2.953 30 50 DFEA COc1ccc2cc(CNOC(=O)CCC(C)(C)O)ccc2c1 170600637 DCIJEHXSRAOOKQ-UHFFFAOYSA-N 317.385 2.947 30 50 DFEA C#Cc1cccc(N(C)C(=O)c2cc(-n3ccnc3)ccn2)c1 778701872 VOQDOJQWPNYVJN-UHFFFAOYSA-N 302.337 2.525 30 50 DFEA CC(=O)/N=C1\SC2=CS[C@@H](c3ccccc3)N2N1C(C)=O 18031811 YVGVBIOPZKDMQE-YCPJBFQXSA-N 319.411 2.946 30 50 DFEA CC(=O)N1CCc2[nH]c(=S)c(C#N)c(C(F)(F)F)c2C1 2438081 XEIJAHPHYNTYMC-UHFFFAOYSA-N 301.293 2.539 30 50 DFEA N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cn2cncn2)cc1 8703010 VGNLQPWECUWQSY-UHFFFAOYSA-N 320.312 2.850 30 50 DFEA Cc1noc([C@@H]2CCN(CC(O)=Nc3ccccc3F)C2)n1 329068790 XTHBPFOGIUGXQY-LLVKDONJSA-N 304.325 2.595 30 50 DFEA N#Cc1ccccc1/C=C/C(=O)N1CCC[C@@H](OCC2CC2)C1 364498070 WKGVAVXNFMUWRC-QZEKMECESA-N 310.397 2.989 30 50 DFEA C=CC[C@]1(CO)CCCN(C(=O)c2sc(C)nc2CC)C1 91933329 IUJBCOYPKFYQOZ-INIZCTEOSA-N 308.447 2.805 30 50 DFEA CSC[C@@H](C)C(=O)N1CC[C@@H](N(C)c2cccc(C#N)c2)C1 585130494 RSOVVCDFCRBXEL-CZUORRHYSA-N 317.458 2.594 30 50 DFEA CCS(=O)(=O)c1ccccc1N(C)Cc1ccc(C#N)cc1 302697518 HDGFRGOXQCVLJW-UHFFFAOYSA-N 314.410 2.988 30 50 DFEA Cn1c(C(C)(C)/N=C(/O)[C@H]2CCC(O)=N2)nc2ccccc21 329945687 FXWLQUCUQSWTKJ-LLVKDONJSA-N 300.362 2.884 30 50 DFEA C[C@@H]1CCCc2c1nc(N)c(C#N)c2-c1ccc(C(N)=O)cc1 71707980 VJWRHWVQXGQRCT-SNVBAGLBSA-N 306.369 2.741 30 50 DFEA COc1cc(CO/N=C\c2ccncc2)cc(OC)c1OC 43761447 KZLHDVPESFJWDO-ZDLGFXPLSA-N 302.330 2.658 30 50 DFEA N#CC1(c2ccccc2)CC(NCc2cnc3c(c2)COCC3)C1 1875305871 LEAOEAGJUHKKMP-UHFFFAOYSA-N 319.408 2.868 30 50 DFEA C[C@@H](c1ccccc1F)N(C)C[C@@H](O)CC1(C#N)CCOCC1 599263339 GICQQGGORFTMNA-GJZGRUSLSA-N 320.408 2.890 30 50 DFEA CCN(CC)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C=O 170007422 HVFGYSLGGWGHRM-UHFFFAOYSA-N 303.211 2.645 30 50 DFEA C#Cc1cncc(C(=O)NCc2cccc(OC(F)F)c2)c1 253418682 VNBHRQKNJDNYGF-UHFFFAOYSA-N 302.280 2.594 30 50 DFEA Cc1cc(C#N)nc(N2CCC[C@@H]2[C@@H]2CCCC[C@]2(C)O)n1 284487864 CERNFRQHDGJGBP-UXLLHSPISA-N 300.406 2.567 30 50 DFEA C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2 257358588 VFXONAZNJXMKND-OPGKDVISSA-N 318.413 2.785 30 50 DFEA CO[C@@H]1C[C@H](c2ncc[nH]2)N(c2ccc(C#N)c(Cl)c2)C1 888077650 NMSBQIOLUVAQLS-TZMCWYRMSA-N 302.765 2.901 30 50 DFEA CC1CCC(NC(=O)c2ccc(CC#N)cc2)(C(=O)O)CC1 170592074 UAUHTHQECNPOQL-UHFFFAOYSA-N 300.358 2.516 30 50 DFEA C=C(C)C(C)(C)C(=O)N1CCc2c(nnn2-c2ccccc2)C1 424853335 VGDHFRXYVUNOPT-UHFFFAOYSA-N 310.401 2.754 30 50 DFEA O=C1CSC(=S)N1/N=C/c1ccc(Br)cc1 1208902 IMCWYSDUWNZQPG-LFYBBSHMSA-N 315.217 2.643 30 50 DFEA C=CCn1nnc(NC(=O)c2cccc3c(Cl)cccc23)n1 10010783 OPGQNDKONXDCJL-UHFFFAOYSA-N 313.748 2.918 30 50 DFEA Cc1ccc(N=C(O)c2coc(C3CCOCC3)n2)c(O)n1 328830058 UUUJQLAYNWLTNU-UHFFFAOYSA-N 303.318 2.614 30 50 DFEA Cc1ccc(CN2CCC[C@H]2C[C@@H](O)c2cnn(C)c2)cc1C#N 859222984 YXLUOOMSSIHNMA-RBUKOAKNSA-N 324.428 2.688 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2C[C@H]3C[C@H]2[C@@H]2[C@@H]3C2(F)F)N=N1 2325891655 UCJVQESOFSQPMV-SYLRKERUSA-N 307.344 2.606 30 50 DFEA C=CCN(C)c1noc(-c2ccc(F)c(OC)c2)c1C(=O)O 2356143220 ZBJVSYAMDUOILV-UHFFFAOYSA-N 306.293 2.810 30 50 DFEA N#Cc1ccnc(N2CCC[C@@H]2Cc2cc(F)ccc2F)n1 418982384 RSRDQEWDFZQQNH-CQSZACIVSA-N 300.312 2.838 30 50 DFEA Cc1nc(C)n(C[C@@H]2CCCN(Cc3cc(C#N)cs3)C2)n1 122020032 BXWOKMNAZHTUKY-CQSZACIVSA-N 315.446 2.740 30 50 DFEA CC(=O)N(C[C@H]1CCCN1Cc1cc(C#N)cs1)C1CC1 328637261 ONICFFFUKLVIFY-OAHLLOKOSA-N 303.431 2.595 30 50 DFEA CSc1nnc(C(F)F)n1/N=C/c1cccc([N+](=O)[O-])c1 2790288 XPAPCOWNYOTXTP-MKMNVTDBSA-N 313.289 2.728 30 50 DFEA N#Cc1ccccc1CN1CC[C@@]2(CCCN(CC3CC3)C2=O)C1 91943811 PCMDBXYXDWYRAM-FQEVSTJZSA-N 323.440 2.783 30 50 DFEA C=CCN(Cc1ccccc1OC)C(=O)c1cc(=O)cc(C)o1 1506425331 DPROWNLQVLDKGA-UHFFFAOYSA-N 313.353 2.785 30 50 DFEA COc1ccccc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 5044543 GXFMOUSBHZGXGO-MHWRWJLKSA-N 324.789 2.661 30 50 DFEA CO[C@@H]1C[C@@H](c2n[nH]c(C3CC3)n2)N(Cc2ccc(C#N)cc2)C1 343977865 KJXXLCOIQCNYEY-CVEARBPZSA-N 323.400 2.516 30 50 DFEA C#CCCC1(CCC(=O)N(Cc2ncc[nH]2)CC(C)C)N=N1 2325899844 ANQHRYBLUZQUFH-UHFFFAOYSA-N 301.394 2.750 30 50 DFEA Cc1ccccc1OCCOc1ccccc1/C=N/n1cnnc1 2960939 AEMPUAWIILZPDI-CIAFOILYSA-N 322.368 2.927 30 50 DFEA Cc1cc(O)nc(NC(=S)/N=C/c2ccc(Cl)cc2)n1 6420602 SZSDDDAUOSJJTO-VIZOYTHASA-N 306.778 2.960 30 50 DFEA Cc1csc([C@H](C)/N=C(/O)c2cn(C)nc2[C@H]2CCOC2)n1 328625270 KORJTWGSWKUJNI-QWRGUYRKSA-N 320.418 2.755 30 50 DFEA Cc1nc(C#N)c(C#N)n1Cc1cc(Cl)cc2c1OCOC2 155264125 BGPFMYLFMOUBGA-UHFFFAOYSA-N 314.732 2.503 30 50 DFEA COCCC[C@]1(CO)CCCN(Cc2cccc(C#N)c2)C1 91664823 OPZMTTLNHMRUCI-GOSISDBHSA-N 302.418 2.559 30 50 DFEA C[C@@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)[C@H]1CO1 1875373294 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FNELVEKDZPMMQB-RDTXWAMCSA-N 310.401 2.662 30 50 DFEA Cc1ccc(NC[C@H]2CC[C@@H](c3n[nH]c(C4CC4)n3)O2)nc1C#N 1775959448 XOQAKGMHSKKIRW-OCCSQVGLSA-N 324.388 2.589 30 50 DFEA CCSc1nc(N)c(C#N)c(C(=O)c2ccccc2)c1C#N 257540401 NALIXBYEBFEAAX-UHFFFAOYSA-N 308.366 2.750 30 50 DFEA C[C@@H]1CN(c2cccc(Cl)c2)CCN1c1nccnc1C#N 585142150 PVHFAZMUJSTFID-GFCCVEGCSA-N 313.792 2.717 30 50 DFEA C=CCc1cc(C)ccc1OCCOCCNCCCOC 4845140 BTKLOEAMSJEBDB-UHFFFAOYSA-N 307.434 2.745 30 50 DFEA Cc1csc(C2=C(N)N(c3cccc(Cl)c3)CC2=O)n1 12324261 ONYOYLGHTBAQOM-UHFFFAOYSA-N 305.790 2.822 30 50 DFEA N#C[C@H]1CN(C(=O)[C@@H]2CC=CCC2)CCN1Cc1ccccc1 195530281 FXPHLHYMMHKBHF-MSOLQXFVSA-N 309.413 2.579 30 50 DFEA C[C@H](c1ccon1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1 217984467 QWKLVUYRPNVLJE-CYBMUJFWSA-N 312.369 2.630 30 50 DFEA OC[C@]1(F)CCN(/C(O)=N/[C@@H]2C[C@H]2c2ccc(Cl)cc2)C1 328768389 QGGPDRIEILFQEG-GUTXKFCHSA-N 312.772 2.516 30 50 DFEA C[C@H](NC(=O)CC#N)[C@H](c1ccccc1Cl)n1cccn1 585087592 QHQMNOCUZHPCIP-XHDPSFHLSA-N 302.765 2.544 30 50 DFEA N#Cc1cnc2c(Cl)cccc2c1-n1cnc(CCCO)c1 1162437146 HVYXQAVIKSZKRW-UHFFFAOYSA-N 312.760 2.870 30 50 DFEA Cc1ncc2c(c1C#N)CCN(C(=O)c1ccc3ccccn13)C2 2356165064 RKCSQSFSURSZEJ-UHFFFAOYSA-N 316.364 2.713 30 50 DFEA Cc1nc(C)c(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2C)s1 328615984 BGKGFBKZOHYQED-ZYHUDNBSSA-N 306.391 2.859 30 50 DFEA Cn1nnc2c1C[C@H](C(O)=Nc1nc(C(C)(C)C)cs1)CC2 329768354 DQDDARKXJZWLRX-SECBINFHSA-N 319.434 2.962 30 50 DFEA CC(C)n1cc([C@@H]2CN(Cc3ccccc3C#N)C[C@H]2CO)cn1 284540477 HFOJWIWNOOHEQZ-OALUTQOASA-N 324.428 2.544 30 50 DFEA COc1ccc(/C(C)=N/N2C(=O)c3ccccc3C2=O)c(OC)c1 4499194 FGEJDKATKWQKAK-YBFXNURJSA-N 324.336 2.724 30 50 DFEA C=CCCc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1 911401072 CQJAXIVLVHJVED-KCPJHIHWSA-N 303.358 2.622 30 50 DFEA O=C(NC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1829661 SUVUYVZKTBQEGE-UHFFFAOYSA-N 303.124 2.733 30 50 DFEA C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1 2883012 IVPQDFFJOXYGFM-UHFFFAOYSA-N 313.220 2.548 30 50 DFEA CSc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 9489253 PKBYHHWMSNQZIE-UHFFFAOYSA-N 301.396 2.610 30 50 DFEA C=CCOc1ccc(Cl)cc1CNCCCN1CCOCC1 20027263 DFELPKDQYCAPPM-UHFFFAOYSA-N 324.852 2.717 30 50 DFEA Cc1sc(NS(=O)(=O)c2cnn(C(C)C)c2)c(C#N)c1C 863948134 KPJMHHCJIQJDPV-UHFFFAOYSA-N 324.431 2.815 30 50 DFEA Cc1noc([C@@H]2CCN(/C(O)=N/[C@H](C)c3ncc(C)s3)C2)n1 329062400 NWJIUIXNFMLLMQ-MWLCHTKSSA-N 321.406 2.607 30 50 DFEA C#CCCC1(CCC(=O)N[C@H](CN(C)C)c2ccccc2)N=N1 952882429 QTBOOVOGHCKNRT-MRXNPFEDSA-N 312.417 2.761 30 50 DFEA CN(Cc1ccc2nsnc2c1)C(=O)c1ccccc1C#N 1506420515 HDRBYCLUYCBNOE-UHFFFAOYSA-N 308.366 2.835 30 50 DFEA N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)C(=O)N2CC1CCC1 216452059 GRNIDAZWBPYYKZ-MOPGFXCFSA-N 323.440 2.781 30 50 DFEA O=S(=O)(NN=C1C2CC3CC(C2)CC1C3)c1ccc(F)cc1 17056075 IJODNWAAQDUCEZ-UHFFFAOYSA-N 322.405 2.916 30 50 DFEA CCS[C@H]1CCC[C@@H]1NC(=O)c1cnn(CCC#N)c1C 585126405 YKMVGPAFECYTHG-KBPBESRZSA-N 306.435 2.509 30 50 DFEA N#Cc1cc(Br)cnc1N[C@H]1CC12CCOCC2 333226708 SZCMGPPYDKOEDR-NSHDSACASA-N 308.179 2.697 30 50 DFEA N#C[C@H]1CN(c2ccncc2Cl)C[C@@]12C(=O)Nc1ccccc12 253392255 SRJCKXORYARFIO-APPDUMDISA-N 324.771 2.585 30 50 DFEA Cc1noc(C)c1/C(O)=N/[C@@H]1CCc2cnn(C(C)C)c2C1 329729273 CWAFWNATSQZTTP-CYBMUJFWSA-N 302.378 2.931 30 50 DFEA C=C(CCOCOC)[C@]1(OC(C)=O)C[C@@]2(C)CC[C@H]1C(=O)C2 257355292 ABRBPTZQNLYSBH-BHYGNILZSA-N 310.390 2.634 30 50 DFEA N#Cc1nccnc1NCCN1CCC[C@@H](c2ccccc2)C1 952972815 LYVJZBVOWJVGNC-MRXNPFEDSA-N 307.401 2.640 30 50 DFEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl 169746599 VRDUKQDRPFLJPG-UHFFFAOYSA-N 314.549 2.565 30 50 DFEA CC1(C)OB(c2ccc(C(F)(F)F)c3[nH]ncc23)OC1(C)C 204634637 GRPZTCCRPPNGAZ-UHFFFAOYSA-N 312.100 2.881 30 50 DFEA in-vitro CC(O)=Nc1ccn([C@@H]2CCN(C(=O)c3sccc3C)C2)n1 328610190 GWTSMBIVDBGIDO-GFCCVEGCSA-N 318.402 2.948 30 50 DFEA C=CCn1c(SCC(C)=O)nc2sc3c(c2c1=O)CCC3 1896060 XNOWDUJQWOPQNR-UHFFFAOYSA-N 320.439 2.814 30 50 DFEA COc1cc2c(cc1C=C1C(=O)c3ccccc3C1=O)OCO2 2828686 AKIPSZPCPQCXJA-UHFFFAOYSA-N 308.289 2.887 30 50 DFEA CC(=O)Nc1cc(Cl)c(C)cc1B1OC(C)(C)C(C)(C)O1 170006206 MFKGIRDXDMPJEJ-UHFFFAOYSA-N 309.602 2.906 30 50 DFEA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1OC 79918 QJZYJWXWCYMQIP-OAHLLOKOSA-N 300.314 2.660 30 50 DFEA N#Cc1cc(Nc2ccc3cn[nH]c3c2)c([N+](=O)[O-])cc1C#N 4698213 NHQZWSNATYNYET-UHFFFAOYSA-N 304.269 2.958 30 50 DFEA C=CC[C@@]1(C(=O)O)CCCN(Cc2c(C)nn(CC)c2C)C1 91876517 XSHFBZJBGWPERL-QGZVFWFLSA-N 305.422 2.763 30 50 DFEA CN1CCC(Nc2cc(Br)c(C#N)cc2F)CC1 393985294 CSTFYDIZYYZJFF-UHFFFAOYSA-N 312.186 2.966 30 50 DFEA CCN1C(=O)N(c2ccc(C#N)cc2)C(=O)[C@H]1Cc1ccccc1 225453036 NZONLOHAVAHIDP-QGZVFWFLSA-N 319.364 2.958 30 50 DFEA COc1ccccc1N1CCN(/N=C/c2cccc(O)c2)CC1 230037 TUMWRGAABYOSEC-XMHGGMMESA-N 311.385 2.557 30 50 DFEA C[C@H]1C[C@H]1c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 1775964892 KJQXJOGRULOSLW-DZGCQCFKSA-N 308.385 2.996 30 50 DFEA C/C(=N\O)c1ccc(N2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)cc1 13771883 HJLSBIOYAYQNPN-QEHPPJGSSA-N 318.760 2.907 30 50 DFEA CC1(C)OB(c2ccc(NC(=O)N3CCCC3)cc2)OC1(C)C 169745882 YYWNYUFLSXVMRD-UHFFFAOYSA-N 316.210 2.614 30 50 DFEA C=C(C)CONC(=O)N1CCC2(CC1)OCCc1ccsc12 845607036 XTCSRTYPPFEFTG-UHFFFAOYSA-N 322.430 2.829 30 50 DFEA Cc1oc2ccccc2c1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 373354557 PMMLBOGLARYLCU-CQSZACIVSA-N 309.369 2.554 30 50 DFEA N#Cc1cccc(N2CC[C@@]3(CCCN(C4CCCC4)C3=O)C2)n1 91987471 DJFHOFGAGBEPNL-IBGZPJMESA-N 324.428 2.715 30 50 DFEA C#CCCC1(CCC(=O)NCc2ccc(N(C)C)c(F)c2)N=N1 952883761 ZOCWKHDKRYXQNA-UHFFFAOYSA-N 316.380 2.864 30 50 DFEA C[C@H](C(=O)[C@@H](C#N)C(=O)N1CCCC1)c1cc2ccccc2o1 170652276 BLNXXEAAIRNYDH-GXTWGEPZSA-N 310.353 2.868 30 50 DFEA C=CCNC(=O)c1coc(COc2ccc3ncccc3c2)n1 12308199 NFYOVFUHEKJZLX-UHFFFAOYSA-N 309.325 2.718 30 50 DFEA Cc1[nH]c(/N=C(\N)Nc2cccc3ccccc23)nc(=O)c1C 17122382 RBOSAQKLRDQIBW-UHFFFAOYSA-N 307.357 2.598 30 50 DFEA C#CCCC1(CCNC(=O)CCn2c(C)nc3ccccc32)N=N1 2325890985 KLESRVCFWOUFRG-UHFFFAOYSA-N 323.400 2.817 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)cc2)cc1 94396 HAYVMYJAVSRNGS-MHWRWJLKSA-N 308.790 2.961 30 50 DFEA COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC 18086841 ZJTRTMFOBBAWRA-LFIBNONCSA-N 305.355 2.512 30 50 DFEA CC[C@@H](C#N)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 225553062 WJNNDLZMSAUASE-JTQLQIEISA-N 324.262 2.787 30 50 DFEA Cc1c(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1C 299756708 DTLUDRREFIKSRX-UHFFFAOYSA-N 323.400 2.818 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1ccnn1C 328616597 BVBCSJZUOHWPEM-JTQLQIEISA-N 305.407 2.631 30 50 DFEA CC[C@H](C)n1nc(NC(O)=Nc2c(C)nn(C)c2C)cc1C 330677470 BJCKJQBTLHWNIN-VIFPVBQESA-N 304.398 3.170 30 50 DFEA COC(=O)[C@](C)(NCc1cccc(C#N)c1)c1ccc(OC)cc1 584908307 NDWNZCJGTMUJNZ-LJQANCHMSA-N 324.380 2.745 30 50 DFEA N#Cc1nc(-c2cccc3ccccc23)oc1N1CCNCC1 2050024868 FAOZNMDOHJAZPR-UHFFFAOYSA-N 304.353 2.776 30 50 DFEA CC(C)C[C@@H](O)C1CCN(C(=O)c2cc(F)cc(C#N)c2)CC1 77518056 BMCWQQJPMICIER-QGZVFWFLSA-N 318.392 2.957 30 50 DFEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] 17024923 IXZATFCYYWKYHX-LLVKDONJSA-N 300.314 2.514 30 50 DFEA CN1CCC[C@@H]1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 97179415 JORRFKFCYDVUNU-QGZVFWFLSA-N 311.429 2.555 30 50 DFEA COCC[C@@H]1CCCCN(C(=O)COc2ccccc2C#N)C1 375144057 RVVFIHKBDVLREG-HNNXBMFYSA-N 316.401 2.602 30 50 DFEA C#CCCC1(CCC(=O)N[C@H]2CCN(C)[C@H]2c2ccccc2)N=N1 952881163 LBBCWMSEQLMRHL-WMZOPIPTSA-N 324.428 2.904 30 50 DFEA CC[C@@H](C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 170637843 CWUHXFRIPZQQLD-GFCCVEGCSA-N 300.362 2.727 30 50 DFEA Cc1nnc([C@H]2CN(c3ccc(C#N)c(Cl)c3)C[C@@H](C)O2)o1 596502163 CKYSMMVLWBAJEK-YMTOWFKASA-N 318.764 2.870 30 50 DFEA C=C(C)C[C@H](C)C(=O)Nc1cccnc1N1CCC(O)CC1 1615581197 GKKRLLKFJCNPLF-ZDUSSCGKSA-N 303.406 2.584 30 50 DFEA CC[C@H](C#N)NC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F 1857533090 DXIGPULDPFKLFA-MDZLAQPJSA-N 312.291 2.587 30 50 DFEA CCn1cc([C@H]2OCCC[C@@H]2/N=C(/O)c2cscn2)cn1 328621808 HYYRKCMGUIGATG-WCQYABFASA-N 306.391 2.584 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H](C)C[C@@H]2CCCCN2C)N=N1 2325892971 XTKBHGUVSOVASQ-GJZGRUSLSA-N 304.438 2.721 30 50 DFEA O/C(=N/[C@@H]1CCc2c[nH]nc2C1)c1cccc([C@H]2CCOC2)c1 328914277 QCQLRZIKARUNMH-JKSUJKDBSA-N 311.385 2.776 30 50 DFEA O=c1[nH]c2ccccc2cc1/C=N/NC(=S)Nc1ccccc1 43190647 UVGZPNBLXCJGKR-WOJGMQOQSA-N 322.393 2.849 30 50 DFEA N#Cc1ccnc(N2CCC(N3CCc4cc(F)ccc43)CC2)n1 296840688 SUEZXHJBDYXIPW-UHFFFAOYSA-N 323.375 2.519 30 50 DFEA C#CCCC1(CCC(=O)NC2CCN(C(C)(C)C)CC2)N=N1 952880700 IELCBZYPRVZLJQ-UHFFFAOYSA-N 304.438 2.721 30 50 DFEA N#Cc1c[nH]c2cc(-c3cccc4c3OCC(=O)N4)ccc2c1=N 1875359358 BBOHXPJZCGHFEE-UHFFFAOYSA-N 316.320 2.517 30 50 DFEA C#CCCC1(CCNC(=O)[C@@H]2CCN[C@H](c3ccccc3)C2)N=N1 2325900556 ABPFSADNWSRUMU-SJORKVTESA-N 324.428 2.809 30 50 DFEA C=CCN(Cc1cnc(COC)nc1)Cc1cccc(OC)c1 55270937 URZVCAFJLJZKSN-UHFFFAOYSA-N 313.401 2.820 30 50 DFEA CC(O)=Nc1ccn([C@@H]2CCN(C(=O)[C@H]3CC=CCC3)C2)n1 328615782 ZGVHIMJXRVHVRO-UONOGXRCSA-N 302.378 2.621 30 50 DFEA N#Cc1cc(F)ccc1CN1CC[C@H](OCc2ccncc2)C1 376510196 BXJUCQZKCDGCFI-SFHVURJKSA-N 311.360 2.883 30 50 DFEA N#Cc1ncccc1N1CC[C@@](CO)(Cc2ccc(F)cc2)C1 377974493 CPVILZLXCVFFAZ-GOSISDBHSA-N 311.360 2.524 30 50 DFEA C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc(F)cc2C#N)C1=O 179198396 UPIWUTYDXVPOLI-IBGZPJMESA-N 322.339 2.914 30 50 DFEA C[C@H]1CN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C[C@@H](C)O1 426361321 YUXWNRBWVKVUHU-OKILXGFUSA-N 321.380 2.870 30 50 DFEA C[C@]12CC[C@@H](O)[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1C[C@H]2O 257345937 NGLDPSIPCZPWNW-XDQBVRMPSA-N 304.430 2.850 30 50 DFEA N#C[C@H](CCc1ccccc1)C(=O)N1CC(F)(F)C[C@H]1C#N 1875370268 IKMOMYUTHSAOKG-KBPBESRZSA-N 303.312 2.519 30 50 DFEA Cn1cc([C@@H](O)C[C@@H]2CCCN2Cc2ccc(CC#N)cc2)cn1 784248476 JDODXVDHIKKUCJ-OALUTQOASA-N 324.428 2.574 30 50 DFEA C[C@H](C#N)Oc1ccc(CN2CC(=O)Nc3ccccc3C2)cc1 1616031135 KCSHIAAVRMQBLO-CQSZACIVSA-N 321.380 2.932 30 50 DFEA C=CCS(=O)(=O)N1CCC[C@H](CCc2cccc(F)c2)C1 14956892 JJEOWERGZFVTTK-OAHLLOKOSA-N 311.422 2.986 30 50 DFEA C=C(C)CN(C)c1ccc(C(=O)N2CCC[C@H](COC)C2)cn1 14969718 KRYODPRVPHXIGR-HNNXBMFYSA-N 317.433 2.593 30 50 DFEA CCO[C@@H]1C[C@H](/N=C(/O)N2CCC=C(C)C2)C12CCOCC2 328588849 XIYADIDZFJCZSF-LSDHHAIUSA-N 308.422 2.527 30 50 DFEA Oc1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1O 239121146 JJOFSOYFIWZFQU-UHFFFAOYSA-N 312.354 2.527 30 50 DFEA CC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@@](C#N)([C@H]2c2ccccc2)[C@]31C#N 245326461 KMIWLYIHGYEEEC-PXZKYJSBSA-N 320.352 2.735 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2COc3cc(F)cc(F)c32)N=N1 952879557 FNEOJSLOUOUCQL-GFCCVEGCSA-N 319.311 2.870 30 50 DFEA N#Cc1ccc2c(c1)N(C(=O)[C@H]1CCCc3cccnc31)CC2 277763492 FLLLDEZGRIHLFQ-INIZCTEOSA-N 303.365 2.962 30 50 DFEA CCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1 169936094 KELJGVUNDSVSCJ-UHFFFAOYSA-N 317.116 2.798 30 50 DFEA in-vitro N#C[C@@H]1CN(C(=O)C2[C@@H]3CCCC[C@@H]23)CCN1Cc1ccccc1 230086039 UEGRSWBTKVCTFP-KZNAEPCWSA-N 323.440 2.659 30 50 DFEA C=CCN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2ccccc21 365860 UZIOPIJDLCUNCU-QGZVFWFLSA-N 313.378 2.741 30 50 DFEA C=CCNCCOc1ccc(I)cc1C 6701121 NBLGIZUVBSVRCB-UHFFFAOYSA-N 317.170 2.754 30 50 DFEA COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccc(C)cc2)C(=O)CC1(C)C 103694507 YYVKYUJHAMWYSA-WVUXNXBLSA-N 315.369 2.648 30 50 DFEA Cc1ccc(S(=O)(=O)/N=C/c2ccc(N(C)C)cc2)cc1 18068064 CDVGDFCTSDMNJN-SFQUDFHCSA-N 302.399 2.869 30 50 DFEA O=C(C/N=C(/O)c1ccsc1)NC1CCC(F)(F)CC1 330548095 VSSXSLFSRODNGS-UHFFFAOYSA-N 302.346 2.747 30 50 DFEA Cc1cc(O)c(C(=O)/C=C/c2ccnn2-c2ccccc2)c(=O)o1 227173411 SSEPJPDWDPISDS-BQYQJAHWSA-N 322.320 2.736 30 50 DFEA N#Cc1cccc(-c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)n1 426423744 RNDJATMLPMRWGK-INIZCTEOSA-N 307.353 2.529 30 50 DFEA O=[S@@+]1(O)CC[C@@H](NC(=S)Nc2ccc3ccccc3c2)C1 334158964 MHMOHCSKAAAVFQ-CQSZACIVSA-P 321.447 2.871 30 50 DFEA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2[C@H]1B1OC(C)(C)C(C)(C)O1 1775956167 XTFAAXSMYXSFJP-TUAOUCFPSA-N 309.215 2.873 30 50 DFEA CCCn1cc(N=C(O)[C@@H]2CCO[C@H]2c2ccnn2CC)cn1 328633097 SKTHPWYEHWAHKJ-UKRRQHHQSA-N 317.393 2.875 30 50 DFEA Cc1c(CN2CCC(OC(F)(F)F)CC2)cc(C#N)n1C 2356163112 YFVTVSSWHDTEJN-UHFFFAOYSA-N 301.312 2.706 30 50 DFEA Cn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)c1cccc2[nH]ccc12 328640544 XLCBIIYNWOHIPH-GJZGRUSLSA-N 310.357 2.736 30 50 DFEA CCc1ccnc(C/N=C(/O)N2CCOC[C@@H]2CC(C)C)c1 331237653 HURKLYDNSFEVHO-INIZCTEOSA-N 305.422 2.805 30 50 DFEA CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2cccc(C#N)c2)C1 886036582 YKFRNNNREYTPMZ-PKOBYXMFSA-N 323.396 2.622 30 50 DFEA COc1ccccc1N/C(=N/C(C)=O)Nc1nc(C)cc(C)n1 12513003 NKMCJUPKEOLXTH-UHFFFAOYSA-N 313.361 2.529 30 50 DFEA CCOc1cccc(Cl)c1CN1CCO[C@H](/C(O)=N/C)C1 328596917 BNFMTTKEFDTBDS-AWEZNQCLSA-N 312.797 2.526 30 50 DFEA CCN(C[C@@H](O)c1ccc(Br)cc1)C[C@@H](C)C#N 229574663 QOXXMLNTYPTYPT-SMDDNHRTSA-N 311.223 2.964 30 50 DFEA CCOC(=O)c1c(C)[nH]c(C=C2C(=O)CC(C)(C)CC2=O)c1O 433447 NQDABAZDMXBIOB-UHFFFAOYSA-N 319.357 2.547 30 50 DFEA Cc1cccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)c1 2962030 HLFHKYGWKFCZJB-CIAFOILYSA-N 322.368 2.927 30 50 DFEA Cc1cc(N(C)C[C@@H]2COc3ccccc3O2)nc(C)c1C#N 2356169185 WJZBRHJZZMHVTB-CQSZACIVSA-N 309.369 2.846 30 50 DFEA C[C@@H]1CCCN(c2ccc(C#N)cc2Br)[C@@H]1CN 214287557 BBFYVJYRAQKWOC-QMTHXVAHSA-N 308.223 2.884 30 50 DFEA CC1(C)OB(c2cccc(CN3CCCC3)c2F)OC1(C)C 169746654 QNJZSSCPNOKEAJ-UHFFFAOYSA-N 305.202 2.721 30 50 DFEA in-vitro C[C@H](C#N)NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1 188941257 IZFZIPJDBDNNBI-MRVPVSSYSA-N 300.255 2.904 30 50 DFEA CCn1c(NC(=O)[C@H]2CCCO[C@@H]2C)nc2cc(C#N)ccc21 189880257 ZQBRTURXSGGKSX-YPMHNXCESA-N 312.373 2.681 30 50 DFEA O=S(=O)(/N=C(\O)NCc1ccccc1)c1ccccc1Cl 186101 JDJUKEYRNIQOCV-UHFFFAOYSA-N 324.789 2.733 30 50 DFEA COc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)cc1 5910705 VJXRUQVMTSTLJF-LICLKQGHSA-N 311.370 2.520 30 50 DFEA Cc1cccc2c1[nH]c1nc(N/N=C\c3ccccc3O)nnc12 5008828 LQVUOLVQEHIHMN-NVMNQCDNSA-N 318.340 2.966 30 50 DFEA Cc1cccnc1CN(C)C(=O)c1cccc(C#CC(C)(C)O)c1 67921692 VYMPHTGTEMYULU-UHFFFAOYSA-N 322.408 2.785 30 50 DFEA Cc1cccc(NC[C@H]2CCN(c3snc(C)c3C#N)C2)n1 283425492 BEACFLXJVYADJG-CYBMUJFWSA-N 313.430 2.965 30 50 DFEA Cc1cccc([C@H](C#N)C(=O)c2cnn(C3CCOCC3)c2C)n1 1875299129 ACZRDNWTMVBOIL-HNNXBMFYSA-N 324.384 2.737 30 50 DFEA C=CCC1(C(=O)NS(=O)(=O)CC2(C#N)CCCCC2)CCC1 170611794 IMCDQTNGYPFRRJ-UHFFFAOYSA-N 324.446 2.653 30 50 DFEA CCOc1cc(C#N)ccc1OCC(=O)NCc1ccccc1 4858000 FOAHAPCACCBBJG-UHFFFAOYSA-N 310.353 2.652 30 50 DFEA C[C@@](C#N)(NC(=O)CN1CCC[C@]2(CC=CCC2)C1)C1CC1 230148033 WZXLPWQZTWHDFC-ZWKOTPCHSA-N 301.434 2.617 30 50 DFEA CN(CCc1nc2ccc(F)cc2[nH]1)C(=O)c1cccc(C#N)c1 67695663 YREJSTVHOZTEBO-UHFFFAOYSA-N 322.343 2.888 30 50 DFEA C[C@H]1CCc2nc(N)c(C#N)c(-c3cccc(OCCO)c3)c2C1 71735488 TUOGGZPHQUTFPH-LBPRGKRZSA-N 323.396 2.698 30 50 DFEA CS(=O)(=O)c1cccnc1NCc1ccc(C#N)c(Cl)c1 619747022 WSFDXKCNLJDHPW-UHFFFAOYSA-N 321.789 2.622 30 50 DFEA O=C(N[C@@H]1CCCc2nc(-c3ccccc3)sc21)[C@H]1CO1 1875373392 ZSWHEXLLWNHTLM-DGCLKSJQSA-N 300.383 2.703 30 50 DFEA C=C(C)CCOC(=O)c1ccc2c(=O)n(CC)c(S)nc2c1 170646061 NAUQGHIWVGYMAU-UHFFFAOYSA-N 318.398 2.828 30 50 DFEA C=CCOc1ccc(C(=O)NC[C@@H]2C[C@H](C)O[C@H]2C)cc1OC 408521226 MOKVKHYZBOOFLN-YDHLFZDLSA-N 319.401 2.803 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1CC(=O)NCc1ccccc1OC 1615958241 WIUGFANTIGMGSI-RDJZCZTQSA-N 314.429 2.907 30 50 DFEA COc1ccc(/C(C)=N/N2CCN(c3ccccn3)CC2)cc1 5369885 LQOKEZDKDCQOCQ-HMMYKYKNSA-N 310.401 2.636 30 50 DFEA CC(C)n1cnc(C(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1 328587949 LHBAGDACBXABEF-DOTOQJQBSA-N 316.405 2.531 30 50 DFEA CCn1ccnc1[C@H]1OCC[C@@H]1/N=C(/O)[C@H](C)OCC1CC1 328629588 OZYRDABWVMWQSM-UBHSHLNASA-N 307.394 2.505 30 50 DFEA N#Cc1cc2c(nc1N1CCC[C@H]([C@H]3CCNC3)C1)CCCC2 333760302 CNJCCVUMZODWLX-HOTGVXAUSA-N 310.445 2.658 30 50 DFEA C#CCCC1(CCC(=O)Nc2nc3cccnc3n2CC)N=N1 888095958 GOEUQEBIVCJVEM-UHFFFAOYSA-N 310.361 2.745 30 50 DFEA C[C@@H](c1cccnc1)N1CCN(c2cccc(F)c2C#N)CC1 301081644 KQFPZJHCOCFSIB-AWEZNQCLSA-N 310.376 2.976 30 50 DFEA C=C[C@H]1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)C1 1506397416 TUURKLHYGXSMRM-JTQLQIEISA-N 301.795 2.545 30 50 DFEA CSc1nc(NCCCO)c(C#N)c(-c2ccc(C)cc2)n1 5607413 LLFNNPMIHSYICY-UHFFFAOYSA-N 314.414 2.840 30 50 DFEA CC(O)=Nc1ccn([C@H]2CCN(c3noc(C(C)(C)C)n3)C2)n1 328609257 CPZUOAXQAYGNAJ-NSHDSACASA-N 318.381 2.623 30 50 DFEA C#CCCC1(CCNC(=O)c2cccc([C@@H]3CCCNC3)c2)N=N1 2325900811 KBVFNTOCCSRZEC-QGZVFWFLSA-N 324.428 2.849 30 50 DFEA C=CCn1cc(CNCc2c(C)cc(C)nc2OC)c(C)n1 55071674 UQDUWYXKBCYRGW-UHFFFAOYSA-N 300.406 2.688 30 50 DFEA N#C[C@@H]1CN(c2ccncc2Cl)C[C@]12C(=O)Nc1ccccc12 253392258 SRJCKXORYARFIO-DIFFPNOSSA-N 324.771 2.585 30 50 DFEA N#CC1(CCCN2C[C@H](CO)Cc3ccccc32)CCOCC1 366404503 NHUZTJCDEXBKFS-MRXNPFEDSA-N 314.429 2.758 30 50 DFEA C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc(F)cc2C#N)C1=O 179198384 UPIWUTYDXVPOLI-LJQANCHMSA-N 322.339 2.914 30 50 DFEA C=CC[C@]1(C(=O)O)CCCN(C(=O)c2cc(F)ccc2OC)C1 91690209 WBSYCNOWTUWBPM-KRWDZBQOSA-N 321.348 2.717 30 50 DFEA CCn1ccnc1[C@H]1CCCN(C(=O)c2ccccc2C#N)C1 92036761 QYMFCEOITYIDNN-HNNXBMFYSA-N 308.385 2.794 30 50 DFEA C=CCc1c(C)nc(N)nc1N1CCC(O)(c2ccccc2)CC1 91807532 JHAUIHKSOWMURI-UHFFFAOYSA-N 324.428 2.584 30 50 DFEA N#Cc1ccc([N+](=O)[O-])c(N2CCC([C@H]3CCCO3)CC2)c1 275780608 BMENXANCGRYNAB-MRXNPFEDSA-N 301.346 2.862 30 50 DFEA COC(=O)C1(/N=C(/O)c2ccc(C)cc2Cl)CCOCC1 331356214 RQMRZMYCPREDMP-UHFFFAOYSA-N 311.765 2.675 30 50 DFEA N#CCCn1c(CC(=O)NCc2ccccc2)nc2ccccc21 2897267 VHZXSEVWSKURTO-UHFFFAOYSA-N 318.380 2.809 30 50 DFEA C[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@@H]2C(=O)Nc2nc(C#N)c(C#N)[nH]2)o1 365183494 IFKSQHDJDMOHEJ-YTWAJWBKSA-N 321.340 2.612 30 50 DFEA C#CCCC1(CCC(=O)NC2CCN(CC(C)C)CC2)N=N1 952881954 ORHGHGCMOHNTNR-UHFFFAOYSA-N 304.438 2.579 30 50 DFEA C=CCn1c(SCCN2CCCC2)nnc1-c1ccccn1 584908098 YLPVNWVLHPKWCD-UHFFFAOYSA-N 315.446 2.714 30 50 DFEA CC1(C)CN(c2nc3ncccc3cc2C#N)[C@@H]1[C@H]1CCCO1 596002377 GBRVCRWVOJNVBP-HUUCEWRRSA-N 308.385 2.895 30 50 DFEA C#CCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(OC)c2)C1=O 1146838 YKFSOKZWZCTYFN-YRNVUSSQSA-N 323.757 2.724 30 50 DFEA O=C1Oc2ccccc2C(=O)/C1=C/NC(=S)Nc1ccccc1 16958317 GFZPEGJPBLZUOY-RAXLEYEMSA-N 324.361 2.659 30 50 DFEA N#Cc1ccc(CN2C[C@H](c3ccc(F)cc3)[C@@H](C(=O)O)C2)cc1 247649546 MFZVPCLAKOOUJE-MSOLQXFVSA-N 324.355 2.998 30 50 DFEA Cc1cc(N2C[C@@H]3CCC[C@]3(c3nnc(C)o3)C2)c(C#N)cn1 912381150 FOWJZTZJXUFNQG-YOEHRIQHSA-N 309.373 2.511 30 50 DFEA CC(C)c1nocc1C(=O)N1CCC[C@@](C#N)(c2ccccn2)C1 862165925 NVFKCADRNBVOHA-SFHVURJKSA-N 324.384 2.891 30 50 DFEA COc1cc(CN2CC[C@H](c3nc(C4CC4)no3)C2)ccc1C#N 344870693 DPQFKMPWNOMXNO-HNNXBMFYSA-N 324.384 2.817 30 50 DFEA O/C(=N/C1CCCCC1)N1CCCN(c2cncc(F)c2)CC1 328588900 SAKCZMQZTRBLBK-UHFFFAOYSA-N 320.412 2.980 30 50 DFEA C/C(O)=N/[C@]1(c2noc(C)n2)CCN(C[C@H]2CC=CCC2)C1 328623127 IWVRRNJAWBSDRG-GOEBONIOSA-N 304.394 2.612 30 50 DFEA CC(C)CNCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 170007484 CRDZJIZNZNWFDJ-UHFFFAOYSA-N 307.218 2.871 30 50 DFEA N#Cc1ccccc1CN1CCC(OC[C@H]2CCOC2)CC1 131716384 LRLCETZVNBAVQJ-HNNXBMFYSA-N 300.402 2.576 30 50 DFEA COc1cccc(/C=N/OC(=O)c2cccc([N+](=O)[O-])c2)c1 3151987 HFHUQRZXOYRPPF-MHWRWJLKSA-N 300.270 2.794 30 50 DFEA C=CCS(=O)(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1 14956888 JJEOWERGZFVTTK-HNNXBMFYSA-N 311.422 2.986 30 50 DFEA Cc1cc(-n2nc(C)nc2-c2ccc(C#CC(C)(C)O)o2)ccn1 65534865 HSOKXJGGSYGWSE-UHFFFAOYSA-N 322.368 2.662 30 50 DFEA N#Cc1ccccc1CN1CCCO[C@@H](CN2CCCCC2)C1 215186779 CHCXUNRXIYPKLL-IBGZPJMESA-N 313.445 2.635 30 50 DFEA O=c1c2c3c(sc2nc2n1CCCCC2)/C(=N\O)CCC3 97797799 OQJQNAOOXIYDPZ-YVLHZVERSA-N 303.387 2.699 30 50 DFEA C/C(=N\Nc1cnccn1)c1cc(Br)ccc1O 222070036 RUCQOWCHWTZSFQ-LZYBPNLTSA-N 307.151 2.781 30 50 DFEA CCc1ccsc1/C(O)=N/C1CC(N(CC)CC(=O)O)C1 328655147 YBMQNZYTGXTMLF-UHFFFAOYSA-N 310.419 2.553 30 50 DFEA CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1OC(F)F 1426739 WRJKHAVYKJAQGY-ZDUSSCGKSA-N 320.299 2.757 30 50 DFEA O=C1C=Cc2ccccc2/C1=N\Nc1ccc2c(c1)OCCO2 100317979 RKZNFBFBUXZMTG-CZIZESTLSA-N 306.321 2.870 30 50 DFEA N#Cc1cc2c(nc1N1CCC[C@H]([C@@H]3CCNC3)C1)CCCC2 333760300 CNJCCVUMZODWLX-CVEARBPZSA-N 310.445 2.658 30 50 DFEA Cc1[nH]nc2c1NC(=O)[C@@H](C#N)[C@@H]2c1c(F)cccc1Cl 585145655 PZZBPGVTOKKJEP-OIBJUYFYSA-N 304.712 2.734 30 50 DFEA CCc1nnc([C@H]2CCCN(C(=O)C#CC(C)(C)C)[C@H]2C)o1 952852770 SFQHNSFGOWAWNA-STQMWFEESA-N 303.406 2.776 30 50 DFEA CC(C)c1nocc1C(=O)N1CCC[C@](C#N)(c2ccccn2)C1 862165924 NVFKCADRNBVOHA-GOSISDBHSA-N 324.384 2.891 30 50 DFEA C[C@@H]1CN(c2ccccc2)CCN1Cc1ccc(C#CCO)cc1 71524416 QPLXPACXILOPGQ-GOSISDBHSA-N 320.436 2.741 30 50 DFEA N#Cc1ncccc1N1CC[C@](CO)(Cc2ccc(F)cc2)C1 377974494 CPVILZLXCVFFAZ-SFHVURJKSA-N 311.360 2.524 30 50 DFEA N#C[C@@H]1CN(C(=O)NCc2cccnc2)C[C@H]1c1ccccc1 292838833 JTTIJNZUGYXUIV-SJORKVTESA-N 306.369 2.530 30 50 DFEA C#CCCC1(CCC(=O)N[C@@H]2CCO[C@H]2c2ccccc2)N=N1 952880894 KEHRWSRLDZMUOY-WBVHZDCISA-N 311.385 2.989 30 50 DFEA C=CCc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1O 15012016 DQRIUPCAISIWIV-XYOKQWHBSA-N 321.423 2.960 30 50 DFEA CC1(C)OB(c2ccc(F)cc2CN2CCCC2)OC1(C)C 169956018 DFKWTHIXYRCDJX-UHFFFAOYSA-N 305.202 2.721 30 50 DFEA N#Cc1cc(F)cc(C(=O)N2CCc3[nH]nc(C4CC4)c3CC2)c1 1857681442 FGOUKEYYZWKEIW-UHFFFAOYSA-N 324.359 2.539 30 50 DFEA C#CCCC1(CCC(=O)NCCCc2nc(C)cs2)N=N1 2325892717 YULVMZSDQQLHIV-UHFFFAOYSA-N 304.419 2.856 30 50 DFEA N#CC1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)N3CCC[C@H]23)CC1 299782169 WUXCERSWBPXDOI-OTWHNJEPSA-N 323.440 2.974 30 50 DFEA C#CCCC1(CCC(=O)Nc2cnn([C@H]3CCCCO3)c2)N=N1 952879995 CSDCOXUCMUSFSH-OAHLLOKOSA-N 315.377 2.876 30 50 DFEA C[C@H](CNC(=O)c1cccc2c(C#N)c[nH]c12)c1ccncc1 1875338541 BBOMUWDMRNEDTK-GFCCVEGCSA-N 304.353 2.968 30 50 DFEA c1ccc2c(c1)c1ccccc1n2CCB1OCCNCCO1 197009607 CNGIVLLERALTLT-UHFFFAOYSA-N 308.190 2.919 30 50 DFEA CC1(C)[C@H]2CC[C@](C)(C2)CN1S(=O)(=O)c1cccnc1C#N 606445670 BWGHMXOBGFPOEB-BLLLJJGKSA-N 319.430 2.543 30 50 DFEA Cc1nnc([C@H]2CC23CCN(c2c(C#N)cccc2C#N)CC3)o1 364977582 BTYRIAIWSUHLPZ-OAHLLOKOSA-N 319.368 2.895 30 50 DFEA Cc1occc1C(=O)O[C@H]1CCCN(c2cc(C#N)ccn2)C1 170611842 RCOMEFJJASWTHW-AWEZNQCLSA-N 311.341 2.681 30 50 DFEA CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3cccc(C#N)c3)C[C@H]2C1 1529090440 ISYAZJJXNVWVAW-USTZCAOPSA-N 311.429 2.749 30 50 DFEA C[C@H]1Cc2ncn(CC(=O)NC3(C#N)CCCCC3)c2C[C@@H]1C 295884571 HNRVLENELHAIIB-KBPBESRZSA-N 314.433 2.597 30 50 DFEA N#Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@H]1C[C@H](O)C1 244796079 RSKINKHSXVJIPZ-LNLFQRSKSA-N 320.392 2.670 30 50 DFEA N#C[C@]1(NC(=O)[C@H]2Cc3ccccc3O2)CCc2ccccc2C1 183921509 WXVVPRBCZYWRQY-QUCCMNQESA-N 318.376 2.558 30 50 DFEA C#C[C@]1(O)CC[C@@H]2N3CCc4cc(OC)ccc4[C@H]3CC[C@]21C 256447320 NTHOJXSFNBUDMY-WCIQWLHISA-N 311.425 2.921 30 50 DFEA C=C(C)CN(CC)S(=O)(=O)Cc1cc(C(C)(C)C)on1 170616453 DJLWRSVDBJRQMR-UHFFFAOYSA-N 300.424 2.700 30 50 DFEA COCCc1ncc(CN(C)Cc2cccc(C#N)c2)s1 602441572 QMBXXTBQCQAYFU-UHFFFAOYSA-N 301.415 2.836 30 50 DFEA Cc1noc([C@H]2CN(c3ccc(C#N)c(Cl)c3)C[C@@H](C)O2)n1 599153753 JYXYEUBWFFFVAZ-YMTOWFKASA-N 318.764 2.870 30 50 DFEA COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1Cl 454947 CJEOFNKTHCPJNX-MHWRWJLKSA-N 324.789 2.661 30 50 DFEA CC1(C)OB(c2ccc(NC(=O)C3CCC3)c(F)c2)OC1(C)C 405032389 QSIXGLGERNDQHI-UHFFFAOYSA-N 319.185 2.864 30 50 DFEA COC(=O)c1sc(NC(=O)c2ccccc2O)c(C#N)c1C 4788482 LUDGAXWLBVFJJU-UHFFFAOYSA-N 316.338 2.673 30 50 DFEA N#Cc1cccc2c1ccn2C[C@]1(O)CCCN2CCCC[C@@H]21 63834683 QLJXAMONXJWOPX-RTBURBONSA-N 309.413 2.892 30 50 DFEA C=CCOc1ccccc1CNC(=O)c1cnc2n1CCCC2 252571053 XPIAPOCQSZLYBR-UHFFFAOYSA-N 311.385 2.714 30 50 DFEA CC1(C)CN(C(=O)c2ccc(C#N)[nH]2)[C@@H]1c1nccn1CC1CC1 952890426 AHVKOFYAYYJWDF-OAHLLOKOSA-N 323.400 2.716 30 50 DFEA CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2[nH]1 169747624 BFNARGGMOBETDJ-UHFFFAOYSA-N 315.178 2.644 30 50 DFEA in-vitro Cc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)s1 1254715 LDKUMEMJKJMGBA-OVCLIPMQSA-N 301.400 2.881 30 50 DFEA CC#CC(=O)N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 12302565 GNNVPHCUBTUTIV-HNNXBMFYSA-N 315.323 2.667 30 50 DFEA COc1ccccc1N1CC[C@@H](NCc2cccc(C#N)c2)C1 154417395 ZLEFUXINXNNETR-QGZVFWFLSA-N 307.397 2.935 30 50 DFEA CCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)CCC3)cc1OC 4488910 XBASFXCFQKODRQ-GFCCVEGCSA-N 315.369 2.705 30 50 DFEA N#C[C@@H]1CCCN(CCC(=O)NCc2cccc(Cl)c2)C1 244872948 WHJXOLWZKAIYNP-AWEZNQCLSA-N 305.809 2.582 30 50 DFEA CCCCNC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169746366 DYBDTMCEAHKZHI-UHFFFAOYSA-N 318.226 2.907 30 50 DFEA in-vitro N#C[C@@H]1CCCC[C@@H]1Nc1nc(-c2cccnc2)nc2c1CCC2 596441897 ROZNXRHSNDMHIH-BBRMVZONSA-N 319.412 3.522 30 50 DFEA O=[N+]([O-])c1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 33836734 RBLSIINLCLPCFS-RIYZIHGNSA-N 302.246 2.655 30 50 DFEA C[C@H]1C[C@@H](C)CN(CCOCCOc2ccc(C#N)cc2)C1 4841870 IAJBQDGKWMAFFC-IYBDPMFKSA-N 302.418 2.932 30 50 DFEA Cc1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1C 4907295 MTTKYXXTHHRYPT-UHFFFAOYSA-N 313.313 2.689 30 50 DFEA Cc1cccc(NS(=O)(=O)c2csc([N+](=O)[O-])c2)c1C#N 120123940 JLMBEIARWNJZGI-UHFFFAOYSA-N 323.355 2.637 30 50 DFEA Cc1cc(F)cc(-n2cc(/C(O)=N/[C@@H]3CCCOCC3)nn2)c1 329824588 BOGHISYFPBQFQF-CYBMUJFWSA-N 318.352 2.589 30 50 DFEA COc1ncc(-c2c(C)c(C3CCCC3)nc(N)c2C#N)cn1 71746218 NYIQTAIQLOSHBZ-UHFFFAOYSA-N 309.373 2.967 30 50 DFEA CNc1ccc(C#N)cc1NC(=O)CSC[C@@H]1CCCCO1 286137790 YUBWHOMTYQNNMC-ZDUSSCGKSA-N 319.430 2.841 30 50 DFEA C=C(C)C[C@H](C)C(=O)N(C)[C@H](C(=O)OC)c1cccc(O)c1 888099815 SFYPQAYCINWYDI-WFASDCNBSA-N 305.374 2.667 30 50 DFEA N#C[C@H](NC(=O)[C@H](O)c1ccccc1Cl)c1ccc(F)cc1 408513729 TUFPGTSNVAETRW-LSDHHAIUSA-N 318.735 2.894 30 50 DFEA Cc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4)nnc3c2c1 4577678 WDDRIQWCNBAEQD-GIJQJNRQSA-N 318.340 2.966 30 50 DFEA Cc1cnc(C(C)(C)/N=C(/O)[C@H]2CCN2C(=O)OC(C)(C)C)[nH]1 328596873 BAQWKYCUPOWZIX-LLVKDONJSA-N 322.409 2.919 30 50 DFEA O/C(=N/[C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CCn2ccnc2C1 329852587 RNYSRFRARAUWIE-SOUVJXGZSA-N 302.422 2.972 30 50 DFEA C[C@@H]1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1 2757058 JYULXJBSFJJZOZ-SECBINFHSA-N 300.387 2.730 30 50 DFEA CCn1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cn1 2791808 YYESFCQVGGYNAX-UHFFFAOYSA-N 300.387 2.967 30 50 DFEA C=C[C@@](C)(CCOC)C(=O)N1CCc2ccc([N+](=O)[O-])cc2C1 242389207 ZVFKQIYBLLGKGV-KRWDZBQOSA-N 318.373 2.708 30 50 DFEA N#Cc1cccc(-c2ccc([C@H](O)CN3CCOCC3)cc2)c1 426471724 UXJBPZNDFXKPEC-LJQANCHMSA-N 308.381 2.591 30 50 DFEA C=CC[C@@H]1N(C(=O)c2cc(=O)c(OC)co2)CCCC1(C)C 282267894 JMYGHNDCNBPFGQ-HNNXBMFYSA-N 305.374 2.855 30 50 DFEA C[C@@H]1Cc2c[nH]nc2[C@@H](C(=O)NC(C)(C)c2cccc(C#N)c2)C1 598940692 JBJVCXJBPNYGSS-WBMJQRKESA-N 322.412 2.999 30 50 DFEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CSc1n[nH]c(CC)n1 209837432 ACKFKQFHIRCOQM-RYUDHWBXSA-N 306.435 2.581 30 50 DFEA Cc1ccnc(N2CCO[C@@H](c3cccc(C#N)c3)C2)c1C#N 368480565 CAOVSTMJFVQWMV-QGZVFWFLSA-N 304.353 2.711 30 50 DFEA CCC[C@@H](C)c1cc(NS(=O)(=O)c2cccc(C#N)c2)[nH]n1 162678191 TUULVARAWCIORF-LLVKDONJSA-N 318.402 2.986 30 50 DFEA CC1(C)OB(c2cccc(N3CCCCC3)c2C=O)OC1(C)C 170007704 XLLPFZDEYFMECY-UHFFFAOYSA-N 315.222 2.789 30 50 DFEA COc1ccc(-c2nnc([C@@H](C)N(C)C[C@@H](C)C#N)o2)cc1 229453218 HPZOVOYNDBUVSQ-NWDGAFQWSA-N 300.362 2.898 30 50 DFEA CC(C)(C#N)CC(=O)N1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1 330561891 ILVZPNGTABHEJS-RISCZKNCSA-N 308.328 2.539 30 50 DFEA CC(C)NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 309952370 OSGYNZKJNQWJPI-UHFFFAOYSA-N 304.199 2.516 30 50 DFEA N#Cc1csc(CNC2CCN(c3nccs3)CC2)c1 331664707 OGQHTRRHFQXIHY-UHFFFAOYSA-N 304.444 2.835 30 50 DFEA COc1cc2c(cc1OC)CN(c1snc(C)c1C#N)CC2 253415410 KMNREIJPAOHIFY-UHFFFAOYSA-N 315.398 2.903 30 50 DFEA C[C@@H](O)C[C@H]1CCCN1c1nc2cc(Cl)ccn2c1C#N 286047397 ANPLNOIUSQZBHN-ZYHUDNBSSA-N 304.781 2.599 30 50 DFEA C[C@H]1CCC(=O)N1c1cccc(NC(=O)c2ccc(C#N)nc2)c1 952990164 UYJIXZXBZBWIDO-LBPRGKRZSA-N 320.352 2.721 30 50 DFEA C#CCC[C@H](NCC1(N(C)C)CCOCC1)c1ccccc1 1775997542 GWEBYUVYMROTNV-SFHVURJKSA-N 300.446 2.842 30 50 DFEA CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169746085 GNXLDEFJAZGNCJ-UHFFFAOYSA-N 304.195 2.941 30 50 DFEA in-vitro C[C@@H](NS(=O)(=O)c1ccccc1C#N)[C@H]1C[C@H]2CC[C@H]1C2 225364513 LEURYXHHTBLNQU-UKTARXLSSA-N 304.415 2.661 30 50 DFEA Cc1ccc(C#N)c(N2CCO[C@H](c3cccc(C#N)c3)C2)n1 367346381 KMDFATZZFQWPBO-KRWDZBQOSA-N 304.353 2.711 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H](c2ccnn2C)C(C)C)N=N1 2325885779 QHOXZSJPWBJHEA-CQSZACIVSA-N 315.421 2.632 30 50 DFEA COC(=O)[C@@H](Cc1ccccc1)NC1=CC(=O)CC(C)(C)C1 100452735 CAVRULLYVXFBCK-MRXNPFEDSA-N 301.386 2.633 30 50 DFEA N=C1N=NC(=[S+](O)(O)Cc2ccc(Cl)cc2Cl)N1 334158590 WVSFMKFWXJWUKW-UHFFFAOYSA-N 308.170 2.671 30 50 DFEA N#C[C@]1(NC(=O)[C@H]2C[C@]23CCCc2ccccc23)CCSC1 225322619 CBXZVCIMWQMKNW-NXHRZFHOSA-N 312.438 2.796 30 50 DFEA Cn1cc(CNC[C@H]2CCN(Cc3ccccc3)C2)cc1C#N 192925638 PJWKPAOUCKDCFG-QGZVFWFLSA-N 308.429 2.508 30 50 DFEA CCOC(=O)c1sc(C(=O)c2ccccc2)c(C#N)c1N 257540394 MPZDWDWOQGARLU-UHFFFAOYSA-N 300.339 2.610 30 50 DFEA CC(C)c1nc([C@@H]2CCCN2/C(O)=N/C[C@@H]2CCSC2)no1 328587826 JJXUHBNIFFXLIN-RYUDHWBXSA-N 324.450 2.997 30 50 DFEA Cn1cncc1CCC(O)=Nc1cnc(-c2cccc(O)c2)nc1 328586505 UNYLBTOFXIUAFJ-UHFFFAOYSA-N 323.356 2.804 30 50 DFEA CCN1CCC[C@H]1[C@H]1CCCN1C(=O)C1(C#N)CCCCC1 249687687 HNGXHOJJHNKIRU-JKSUJKDBSA-N 303.450 2.936 30 50 DFEA CCn1ncc2ccc(N=C(O)N3CCOCC4(CC4)C3)cc21 329478645 UYKRYRWZHBOUHL-UHFFFAOYSA-N 314.389 2.714 30 50 DFEA CC(C)n1cc(C(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)cn1 242324303 YZUMRSAVLAGCIQ-QGZVFWFLSA-N 324.384 2.549 30 50 DFEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1Cc1ccc(C#N)cc1 284524516 FCDSCARZXYCHDS-FGTMMUONSA-N 300.402 2.574 30 50 DFEA Cc1[nH]c(CN2CCC([C@H](C)N3CCCC3)CC2)cc1C#N 670447935 CBDBKITWCYBIAM-HNNXBMFYSA-N 300.450 2.891 30 50 DFEA C=CC[C@H](C(=O)N[C@@H](C)c1nn(C)cc1OC)c1ccccc1 952995271 GVSQARCODUKGKN-ZFWWWQNUSA-N 313.401 2.966 30 50 DFEA Cc1c(CNc2ccccc2N2CCC(O)CC2)cc(C#N)n1C 195574117 SSRQUCRECNHKAX-UHFFFAOYSA-N 324.428 2.778 30 50 DFEA COc1cc(C=O)ccc1OCC(=O)ONc1ccc(C)cc1 12394209 HGAMXILEOUOINE-UHFFFAOYSA-N 315.325 2.765 30 50 DFEA CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SCC1=O 8702658 HDYHYEHOKNVUCQ-UHFFFAOYSA-N 307.371 2.588 30 50 DFEA C#Cc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 2825505 XPXOEZSXLFGNFO-UHFFFAOYSA-N 311.337 2.946 30 50 DFEA C=C(C)COc1cccc(C(=O)N2CCCn3cncc3C2)c1 72163740 CPOONVDTHXQEOS-UHFFFAOYSA-N 311.385 2.884 30 50 DFEA N#CC1(c2ccccn2)CCN(Cc2cccc3nccn23)CC1 370534862 VVKVQZPACWWXHB-UHFFFAOYSA-N 317.396 2.787 30 50 DFEA CC(C)N(C)C(=O)C1CCN(c2ncc(C#N)cc2Cl)CC1 608885294 SFVCXVAHXNACOT-UHFFFAOYSA-N 320.824 2.690 30 50 DFEA C=CCN1CC2(CCC1=O)CCN(Cc1cccc(C#N)c1)CC2 91468958 KPHKPVDNXSWILT-UHFFFAOYSA-N 323.440 2.949 30 50 DFEA C#CCCC1(CCC(=O)NC[C@H](C)N2CCC(C)CC2)N=N1 952881276 LFLBDAGAOOSGMU-HNNXBMFYSA-N 304.438 2.579 30 50 DFEA C=CCNC(=O)[C@H]1CCCN(c2nc3cc(Cl)ccc3o2)C1 1857671762 OXDQTSDLAOPDAI-NSHDSACASA-N 319.792 3.000 30 50 DFEA C=CCOC(=O)COc1cc(C)cc2oc(=O)cc(CC)c12 2812027 LIKQEWNGHMNUGU-UHFFFAOYSA-N 302.326 2.772 30 50 DFEA Cc1cccc(C(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)c1 8576248 BIEBYLJZXQGHFD-UHFFFAOYSA-N 313.313 2.575 30 50 DFEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1F 170008873 ROCAMHLJKBXIPP-UHFFFAOYSA-N 314.549 2.565 30 50 DFEA N#CC1CCN(Cc2nc(-c3cc(F)c(F)c(F)c3)no2)CC1 135161200 BDEUDBZJJQTJAL-UHFFFAOYSA-N 322.290 2.889 30 50 DFEA CC#CC(=O)N(Cc1ccccc1)C[C@H](O)c1cccc(OC)c1 252489462 JRMUHGRKTSEABI-IBGZPJMESA-N 323.392 2.781 30 50 DFEA CCCc1nc(C)c(CNC(=O)c2ccc(C#N)nc2)s1 252483629 FGDPYMLDISMRQB-UHFFFAOYSA-N 300.387 2.601 30 50 DFEA C[C@@H](CC#N)NC(=O)C1(N(C(=O)OC(C)(C)C)C2CC2)CCC1 408523939 WGLPXDZXUYSEIS-LBPRGKRZSA-N 321.421 2.727 30 50 DFEA CC1(C)OB(c2cncc(-c3ccc(CO)cc3)c2)OC1(C)C 169989019 IWHYPTQKCHZNRV-UHFFFAOYSA-N 311.190 2.540 30 50 DFEA CC1(C)OB(c2ccc([C@H](F)C(F)(F)F)nc2)OC1(C)C 1857786639 VNOZPADRWZKUMS-JTQLQIEISA-N 305.080 2.954 30 50 DFEA C=CCN1C(=O)/C(=C\c2cccc(OC)c2O)SC1=S 2891539 HEEDGTUDJGSOMS-DHZHZOJOSA-N 307.396 2.788 30 50 DFEA CO[C@@H]1CCC[C@H]1[C@@H]1COCCN1Cc1ccc(F)c(C#N)c1 284733020 IKXUSCBKZWZOKK-RYQLBKOJSA-N 318.392 2.713 30 50 DFEA N#CCCC[C@H](NC(=O)N1C[C@H](F)C[C@@H]1CO)c1ccccc1 458829450 FSCJYBUERUWYAP-OAGGEKHMSA-N 319.380 2.536 30 50 DFEA CC(C)(C)[C@@H](C#N)NC(=O)CNC(=O)Nc1cccc(Cl)c1 295100123 KEBBNBWQSUVTSX-GFCCVEGCSA-N 322.796 2.516 30 50 DFEA Cn1cc([C@H]2CSCCN2Cc2ccc(F)c(C#N)c2)cn1 191206750 AXNCOTCKRYGNRH-MRXNPFEDSA-N 316.405 2.721 30 50 DFEA N#Cc1ccc(Br)cc1I 258329177 AAUCVXUNVYKWPB-UHFFFAOYSA-N 307.916 2.925 30 50 DFEA in-vitro Clc1ccc(N2CCN(/N=C\c3ccccn3)CC2)cc1 5009054 XEILQAYUBZKHKX-UYRXBGFRSA-N 300.793 2.891 30 50 DFEA O=C1CC(c2ccccc2)CC(=O)C1=CNCCc1ccccn1 2754033 GUXAVWQVORGNQK-UHFFFAOYSA-N 320.392 2.813 30 50 DFEA Cc1cc(CN(C)CCCC(=O)Nc2ccc(C#N)cc2)on1 252509112 YCRJOALEBRTQIK-UHFFFAOYSA-N 312.373 2.705 30 50 DFEA CC(C)(C)n1cc(N=C(O)N2CCC[C@@]2(C)CCCO)cn1 330879097 HKJKOTKNPPZISQ-INIZCTEOSA-N 308.426 2.811 30 50 DFEA CC1(C)OB(c2cc(Cl)ccc2N2CCCC2=O)OC1(C)C 170005086 YMCSIOREQGLXQQ-UHFFFAOYSA-N 321.613 2.766 30 50 DFEA CN(Cc1ccccc1)c1ncccc1CNC(=O)C1(C#N)CC1 67754881 VPDZORSICRJQKD-UHFFFAOYSA-N 320.396 2.638 30 50 DFEA Cc1cn2c(n1)[C@@H](C/N=C(/O)c1ccc3cncn3c1)CCC2 328819098 PLRCMOJEUBMVGW-CYBMUJFWSA-N 309.373 2.721 30 50 DFEA N#Cc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)ccc1F 286035292 SNYBUTLXJCTICZ-UAGQMJEPSA-N 316.376 2.853 30 50 DFEA N#Cc1cc(Br)cnc1NC(=O)c1ccnc(F)c1 253630145 NYDPYOBXKJUCNS-UHFFFAOYSA-N 321.109 2.502 30 50 DFEA C#CCCC1(CCC(=O)N2CCOCC23CCCCC3)N=N1 952879919 CETGGHUMMXAQFX-UHFFFAOYSA-N 303.406 2.904 30 50 DFEA COc1cc(/C=N\N2CCN(c3ccccc3)CC2)ccc1O 15685240 GHVKZBULWCGYQG-RGEXLXHISA-N 311.385 2.557 30 50 DFEA C[C@H](Oc1ccc(C#N)cc1)C(=O)NN1[C@H](C)CCC[C@H]1C 239367413 AIRAOAWSVDDCEK-MCIONIFRSA-N 301.390 2.620 30 50 DFEA C[C@H]1CCC[C@@](C#N)(NC(=O)c2cc(=O)n(C)c3ccccc23)C1 408005022 RAWCHBYTEXCJTN-ORAYPTAESA-N 323.396 2.741 30 50 DFEA C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(C)ccc1F 408520131 LTOKTFBFNOAKAJ-CYBMUJFWSA-N 320.364 2.989 30 50 DFEA CC(=O)c1c(-c2ccccc2)nc2nonc2c1/N=C/N(C)C 5041559 UJVBGKRFYKVGDZ-RQZCQDPDSA-N 309.329 2.709 30 50 DFEA C=CCC[C@H](NC(=O)CCc1ccc(Cl)s1)C(=O)O 263038073 ZLWIPLQRNYUSNY-JTQLQIEISA-N 301.795 2.870 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)N(C)CCc1nc2ccccc2[nH]1 899175550 DEOCXHWEUWRHPM-CXAGYDPISA-N 313.401 2.545 30 50 DFEA C=CCN1C(=O)COc2ccc(NC(=O)Cc3ccccc3)cc21 12172512 UPZVKMGJINSJGE-UHFFFAOYSA-N 322.364 2.779 30 50 DFEA C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1 2564711 YIRRNENSHUFZBH-AWEZNQCLSA-N 321.373 2.772 30 50 DFEA biogenic,in-vitro N#C[C@@H](C(=O)C(=O)Nc1nccs1)c1ccc(Cl)cc1 6528006 VWWSEVYUBXKOHM-SNVBAGLBSA-N 305.746 2.611 30 50 DFEA N#Cc1c(N2CC[C@H](O)c3ccccc3C2)nc2ccccn12 374928547 OAWCGTWGGLWMEW-INIZCTEOSA-N 304.353 2.650 30 50 DFEA N#Cc1cc([N+](=O)[O-])cnc1N1CCC[C@@H](c2cccnc2)C1 585135051 VOXUCXKNGYFBGJ-CYBMUJFWSA-N 309.329 2.640 30 50 DFEA COc1cccc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)n1 952880453 VCKZLLPAQIMPTK-UHFFFAOYSA-N 314.389 2.794 30 50 DFEA C=CCNC(=S)NNc1ncnc2sc3c(c12)CCCC3 1889813 WHAOPDJWZOJUKU-UHFFFAOYSA-N 319.459 2.547 30 50 DFEA C=CCNc1ccccc1C(=O)NCC1(Cn2ccnc2)CC1 65417773 STAPDEPPTUQESB-UHFFFAOYSA-N 310.401 2.691 30 50 DFEA N#Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2cccnc2)cc1 40287527 OTHTWXFKBZQVTL-OAHLLOKOSA-N 315.336 2.613 30 50 DFEA CCn1ccnc1C1CCN(C(=O)c2ccccc2C#N)CC1 92078202 TVWBLRGSZUCKJJ-UHFFFAOYSA-N 308.385 2.794 30 50 DFEA C[C@H](NC(=O)c1c[nH]nc1C1CCOCC1)c1ccc(C#N)cc1 888075982 LMINSSSLUMYRAH-LBPRGKRZSA-N 324.384 2.666 30 50 DFEA CC[C@@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@@H]1CCOC1 195558188 KPUYHISBGMTWJC-SJLPKXTDSA-N 324.428 2.863 30 50 DFEA Cc1nc(C#N)c(NCCCc2nc(-c3ccccc3)no2)o1 1775975415 IHPWDZIGZFNPOZ-UHFFFAOYSA-N 309.329 2.949 30 50 DFEA COc1cccc(/C(C)=N/N2CCN(c3ccccn3)CC2)c1 5612544 YXQMTKZVXVQEFA-HMMYKYKNSA-N 310.401 2.636 30 50 DFEA COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1 6127734 KAIUKWHQVNQMHF-UHFFFAOYSA-N 311.386 2.989 30 50 DFEA N#CCc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1 348247850 RORSESGVSYWJTQ-ZWKOTPCHSA-N 324.355 2.840 30 50 DFEA N#Cc1ccc(O[C@H]2CCN(c3ccc(F)cc3C#N)C2)nc1 366184872 KEHMVTNCWTWPFI-HNNXBMFYSA-N 308.316 2.622 30 50 DFEA N#Cc1cc(F)ccc1CN1CC[C@@H](OCc2ccncc2)C1 376510195 BXJUCQZKCDGCFI-GOSISDBHSA-N 311.360 2.883 30 50 DFEA N#Cc1ccccc1C(=O)NCc1nc(C2CCCCC2)no1 223747633 JQICLWLHSRXKKU-UHFFFAOYSA-N 310.357 2.919 30 50 DFEA CC(C)(C)C1CCC(C#N)(NS(=O)(=O)c2cccnc2)CC1 184235538 GCTXCWDNWPALDB-UHFFFAOYSA-N 321.446 2.859 30 50 DFEA C=C(C)[C@H]1OCC[C@H]1C(=O)NCC(C)(C)N1CCC[C@@H](CC)C1 225626222 DXJAKQIMPUHFEY-BRWVUGGUSA-N 322.493 2.984 30 50 DFEA C[C@@]12CCC(=O)C=C1[C@@H](O)C[C@@H]1[C@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257345741 HLMXXXIMYKQBGB-LQOMEOAXSA-N 304.430 2.850 30 50 DFEA Cc1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1 5012138 VUUKJMYAUPNYDD-UHFFFAOYSA-N 304.353 2.588 30 50 DFEA Clc1ccc(CN2CCN(/N=C/c3ccccn3)CC2)cc1 19849091 ABDIGYQBJVPEIW-DEDYPNTBSA-N 314.820 2.887 30 50 DFEA CN/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1Cl 2709172 ZGPQOPSWGDLWNO-UHFFFAOYSA-N 308.790 2.695 30 50 DFEA N#Cc1ccc(N2CCC(NC(=O)CC3CCCC3)CC2)cn1 225594232 HMILHHCHLIMPPX-UHFFFAOYSA-N 312.417 2.619 30 50 DFEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1C(O)=Nc1ncccc1O 328612552 PCHFEYOQBCQQSE-FZMZJTMJSA-N 316.361 2.503 30 50 DFEA CCOc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1 382670 ULUCTSKRJMJNAP-UHFFFAOYSA-N 316.382 2.952 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1c[nH]c(C#N)c1 328624447 JXDRTAKNIDWGKH-NSHDSACASA-N 314.414 2.843 30 50 DFEA Cc1nc2c(s1)CCC[C@H]2CN(C)/C(O)=N/C1CCOCC1 328628548 NVJKXFWWUJAHMW-LBPRGKRZSA-N 323.462 2.896 30 50 DFEA CO[C@@H]1C[C@@H](c2nc(C)n[nH]2)N(c2ccc(C#N)c(Cl)c2)C1 284553944 MVLHUCUEHVTRCD-OCCSQVGLSA-N 317.780 2.605 30 50 DFEA N#Cc1cccc(C(=O)N2C[C@H](O)C[C@H]2c2cccc(F)c2)c1 339436608 KJTYFOUXRPQFFM-SJORKVTESA-N 310.328 2.645 30 50 DFEA C[C@H]1CO[C@H](C)CN1C(=O)N[C@@H](CCC#N)c1ccccc1 183360218 VNEGLVAUWJSGIC-LZWOXQAQSA-N 301.390 2.850 30 50 DFEA C=CCc1cc(CN2CC[C@@H](C(=O)O)C2)cc(OC)c1OCC 820505649 OECRBIZKSPWWGP-OAHLLOKOSA-N 319.401 2.729 30 50 DFEA N#Cc1cccc(ONC(=O)c2csc([C@H]3CCCO3)n2)c1 870691507 NMVVCWIEXOCXTH-CYBMUJFWSA-N 315.354 2.590 30 50 DFEA CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccc(Cl)cc1 2183200 LQHKAFZIFFSDIR-UHFFFAOYSA-N 317.780 2.983 30 50 DFEA C#CCCC1(CCNC(=O)[C@H]2CCCCN2CC(C)C)N=N1 2325890968 IWZOSAWDCKIGRF-OAHLLOKOSA-N 304.438 2.579 30 50 DFEA Cc1nc(N2CCNC(=O)[C@@H]2CC2CCCCC2)ccc1C#N 333856494 OTJTZEHGYLJXIC-INIZCTEOSA-N 312.417 2.537 30 50 DFEA CCC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2CCC 239432879 WTSGIVCMTKMCOB-CAVOSLQRSA-N 300.362 2.869 30 50 DFEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(Cl)c2)cc1 438223 VUYGQLJPOKMRIB-MHWRWJLKSA-N 308.790 2.961 30 50 DFEA CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1 17729833 XPMWFCWPIHZRPD-HNNXBMFYSA-N 312.300 2.710 30 50 DFEA COc1ccsc1S(=O)(=O)Nc1ccccc1CC#N 193360192 FRKGFQMTUOETFU-UHFFFAOYSA-N 308.384 2.624 30 50 DFEA COC(=O)c1cc(Cl)c(F)c(B2OC(C)(C)C(C)(C)O2)c1 216455084 GWNVQZMLGUYNGG-UHFFFAOYSA-N 314.549 2.565 30 50 DFEA CNc1ccc(C#N)cc1NC(=O)CSC[C@H]1CCCCO1 286137787 YUBWHOMTYQNNMC-CYBMUJFWSA-N 319.430 2.841 30 50 DFEA C=CC[C@H](CC)/N=C(/O)N[C@H]1CCCN(c2ccc(C)nn2)C1 328587167 BBQAEBDENQWYKY-GJZGRUSLSA-N 317.437 2.612 30 50 DFEA C=CCNc1ccc(C(=O)N2CC[C@H](O)CC(C)(C)C2)cc1 584893216 GVRAKLVXIFVQTQ-INIZCTEOSA-N 302.418 2.908 30 50 DFEA Cc1ccc(C2=[N+]([O-])[C@@]3(CCCCC3=O)N(O)C2(C)C)cc1 1746522 VZOBEMZKLQZTSU-KRWDZBQOSA-N 302.374 2.617 30 50 DFEA O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nncc3ccccc23)c1 33837591 OCLYOBUSPNLQFR-RQZCQDPDSA-N 309.285 2.690 30 50 DFEA N#Cc1ccccc1OCCN1CCOC[C@@H](C2CCC2)C1 366488166 IBVUWVINDVVGTE-KRWDZBQOSA-N 300.402 2.686 30 50 DFEA CCO[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)[C@]12CCCO2 273461265 GQGUSYKXQOJSPS-ARFHVFGLSA-N 317.345 2.605 30 50 DFEA C[Si](C)(C)C#Cc1csc(CC(=O)NCc2ccco2)n1 408524352 SRTOURQCEZKOLQ-UHFFFAOYSA-N 318.474 2.824 30 50 DFEA C#CCC1(OC(=O)c2cccc(N3CCCNC3=O)c2)CCC1 225691674 OBECXSGWFNPBFS-UHFFFAOYSA-N 312.369 2.709 30 50 DFEA COc1cccc(OC)c1OCC#CCN1CCC[C@H](C)C1 16622401 QXRLDLPSHVAYTH-HNNXBMFYSA-N 303.402 2.818 30 50 DFEA C/C(Nc1ccccc1)=C1/C(=O)N[C@@H](Cc2ccccc2)C1=O 3873948 KWSXUGYAGMSUTN-MUBYSKIDSA-N 306.365 2.683 30 50 DFEA in-vitro Cn1nccc1[C@@H]1OCC[C@H]1/C(O)=N/C[C@@H]1Cc2ccccc21 328614998 APDZKOONKDRCBW-YSVLISHTSA-N 311.385 2.794 30 50 DFEA C[C@H](C#N)CN(C)c1nc(N(C)C[C@@H](C)C#N)nc2ccccc12 271651071 RZVXRIMXILUTRB-KGLIPLIRSA-N 322.416 2.822 30 50 DFEA C#CCCC1(CCC(=O)NC[C@@H]2Cc3ccccc3CO2)N=N1 952880245 DRAFMIRGHBREIA-INIZCTEOSA-N 311.385 2.600 30 50 DFEA C=C(Cl)CN(C)Cc1nnc2n1C[C@H](C(F)(F)F)CC2 952881318 GTQPELMLHVPONN-SECBINFHSA-N 308.735 2.587 30 50 DFEA CC[C@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@@H]1CCOC1 195558191 KPUYHISBGMTWJC-AEFFLSMTSA-N 324.428 2.863 30 50 DFEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 19902857 BAXQNMJXEITDHG-MRXNPFEDSA-N 315.344 2.967 30 50 DFEA COC[C@@H]1CN(c2ncc(Cl)c(C)c2C#N)CC(C)(C)O1 408031927 QJDSMHZEMITGLL-NSHDSACASA-N 309.797 2.545 30 50 DFEA O=C1C=C(O)C=C(O)/C1=C/C=C/C=C\c1c(O)cc(O)cc1O 104047059 DVRDGJBDBGWKTN-UVRBICKNSA-N 314.293 2.766 30 50 DFEA CC(C)(C)[C@H](C#N)NC(=O)c1cnn(CCC(F)(F)F)c1 253426619 KLBWCBBKOKISPV-JTQLQIEISA-N 302.300 2.504 30 50 DFEA COC(=O)c1ccc(N/N=C2/C[C@@H](C)n3ccnc32)cc1F 1875265728 WWFGKDHPOSIHFB-OERUYQQZSA-N 302.309 2.590 30 50 DFEA Cc1ccc(Nc2nc3c(C)cccn3c(=O)c2/C=N/O)cc1 239383 WSIAVAQSNCIEHC-VCHYOVAHSA-N 308.341 2.863 30 50 DFEA N#C[C@@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=O)c23)C1 16361949 RUFJQEXXGRLMDO-QGZVFWFLSA-N 307.378 2.935 30 50 DFEA