smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCN1CCN(S(=O)(=O)CC2(C#N)CC2)C[C@@H]1c1ncc[nH]1 328618507 DTTWUJBXOLJVFY-GFCCVEGCSA-N 323.422 0.722 30 50 DCEA Cc1cc(N2CCC[C@@H](/N=C(/O)N3CC(F)C3)C2=O)n(C)n1 329767722 ZXGZIMWVVBWBRW-LLVKDONJSA-N 309.345 0.792 30 50 DCEA CN(C)[C@@H]1C[C@@H](C(=O)NCC#N)CN(C(=O)OC(C)(C)C)C1 1775998734 HJIROGLODREEFS-VXGBXAGGSA-N 310.398 0.813 30 50 DCEA C=CCN(CC=C)C(=O)CN1CCN(C[C@@H]2CCCO2)CC1 57885733 PVBQPOPRELBLBI-INIZCTEOSA-N 307.438 0.984 30 50 DCEA CS(=O)(=O)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1COC(=O)N1 226096879 KXQMITSNQQNKDW-ZJUUUORDSA-N 316.291 0.721 30 50 DCEA COc1ccc(NN=C(C(=O)N2CCOCC2)C(N)=S)cc1 254798727 ZYPXSZIUFYDFKL-UHFFFAOYSA-N 322.390 0.608 30 50 DCEA C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C 12517960 OKXIWWWDUQONLI-UHFFFAOYSA-N 314.349 0.720 30 50 DCEA CC1(C)OB(c2cnc(N3CCC(=O)CC3)nc2)OC1(C)C 203594078 NPMZOZZXAWXHLS-UHFFFAOYSA-N 303.171 0.945 30 50 DCEA in-vitro COC(=O)C1(C(=O)OC)[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)OC 33614 YPHDYCJRZGXJRO-NHYWBVRUSA-N 317.297 0.799 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1 4638159 YBZFUNWLPZGGQA-GFCCVEGCSA-N 320.257 0.964 30 50 DCEA Cc1cccc(C)c1NC(=O)CO/N=C(\N)c1nonc1N 8559162 IWYYRPFHQDCREB-UHFFFAOYSA-N 304.310 0.544 30 50 DCEA C=CCn1c(=O)c2c(nc3n2CC(C)=NN3C(C)C)n(C)c1=O 8725056 GWQGAKNNKIDDGH-UHFFFAOYSA-N 316.365 0.687 30 50 DCEA CCOC(=O)[C@H]1CC2CC(C2)C[C@H](OS(C)(=O)=O)C1=O 43198674 XLPXYGJILUKRIQ-TVUZUIDESA-N 304.364 0.900 30 50 DCEA C=CC[C@H](NC(=O)CNC(=O)c1ncccc1O)C(=O)OCC 170594729 PSIPEYYWBBUQCP-JTQLQIEISA-N 321.333 0.141 30 50 DCEA N#CCN1C[C@H](n2ccnn2)[C@H](NC(=O)CCC(F)(F)F)C1 685940388 IDOKGPVKNYTNIC-ZJUUUORDSA-N 316.287 0.486 30 50 DCEA N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]3C[C@@]32C(N)=O)c1 1615605749 NHVVYHBKAFXSIF-RISCZKNCSA-N 305.359 0.587 30 50 DCEA C#CC(C)(C)N1CCN(S(=O)(=O)N2C[C@H]3CC[C@H]2C3)CC1 1615552348 UVHNSQVQSKRJEZ-KBPBESRZSA-N 311.451 0.745 30 50 DCEA N#Cc1cccc2c1CCN2C(=O)CN1CCCC[C@H](O)C1=O 591724575 RBOPBEIIQCDHOF-HNNXBMFYSA-N 313.357 0.821 30 50 DCEA CC1(C)OB(c2cc(F)cc(S(N)(=O)=O)c2)OC1(C)C 306800850 PPWATRDSUJCVNG-UHFFFAOYSA-N 301.148 0.772 30 50 DCEA C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCO[C@@H](CN(C)C)C1 229536443 CWSZOSWTNBLGDI-GJZGRUSLSA-N 322.453 0.980 30 50 DCEA Cc1cc(C#N)nc(N2CCC(N3CCC[C@@H]3C(N)=O)CC2)n1 367327732 TVFGVWJYEQLZKE-CQSZACIVSA-N 314.393 0.575 30 50 DCEA N#C[C@@H]1CN(C(=O)CCn2cncn2)CCN1Cc1ccccc1 114441906 CPOFCCSERQQZQL-MRXNPFEDSA-N 324.388 0.905 30 50 DCEA CO[C@H]1CN(/C(O)=N/CCN2CCOCC2(C)C)C[C@H]1OC 331094133 ADYPENVRVMMHPW-BETUJISGSA-N 315.414 0.357 30 50 DCEA N#Cc1cc(O)cc(C(=O)N2CC[C@H](NC(=O)NC3CC3)C2)c1 589205737 HJPAFUDRVSRCHQ-ZDUSSCGKSA-N 314.345 0.940 30 50 DCEA CN1CCN(C(=O)c2ccccc2C#N)[C@H]2CS(=O)(=O)C[C@H]21 77487806 DSXKBMVIXHBLPX-KGLIPLIRSA-N 319.386 0.111 30 50 DCEA C#CCNC(=O)CN1CCCN(C(=O)C[C@H]2CCCCO2)CC1 152107188 HDIOWACSERXQQL-OAHLLOKOSA-N 321.421 0.229 30 50 DCEA C[C@@H](NS(C)(=O)=O)C(=O)N1CC(Oc2ccc(C#N)cc2)C1 364085208 FRYQXNLOHMDWSP-SNVBAGLBSA-N 323.374 0.086 30 50 DCEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1 91586568 UJUXDVLDJOKVOM-MRXNPFEDSA-N 319.361 0.890 30 50 DCEA N#Cc1nccnc1N1CCCN(C(=O)[C@H]2CCOC2)CC1 1057104843 JYKHZTQOLKQDRD-LBPRGKRZSA-N 301.350 0.423 30 50 DCEA N#Cc1cnccc1N1CCC[C@@](O)(C(=O)N2CCCC2)C1 585788840 ODZCEFFCWDTUCT-INIZCTEOSA-N 300.362 0.907 30 50 DCEA N#Cc1sccc1S(=O)(=O)N1CCOC[C@@H]1CC(=O)O 844790995 DKHCBWOTYKJJNN-QMMMGPOBSA-N 316.360 0.484 30 50 DCEA C[C@H](C#N)C(=O)N1CCc2nnc(N3CCCOCC3)cc2C1 952890483 AZWSBMCZAQZOBY-GFCCVEGCSA-N 315.377 0.748 30 50 DCEA C=C(C)CN(CC)C(=O)[C@H](C)N1CCC([C@H](O)C(N)=O)CC1 299749954 MFFXKKIGXDRBNW-JSGCOSHPSA-N 311.426 0.358 30 50 DCEA N#Cc1ncccc1S(=O)(=O)N1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O 373014612 OGVYIZIQQSJGOT-CWSCBRNRSA-N 320.374 0.228 30 50 DCEA N#CC1(CNC(=O)C(=O)Nc2cccc(C(N)=O)n2)CCCC1 593673675 ICTSQQNBJYTOOD-UHFFFAOYSA-N 315.333 0.319 30 50 DCEA Cc1cc(S(=O)(=O)N2CCO[C@@H](C(=O)O)C2)ccc1C#N 235834335 JCJFHSCJGGVNNI-GFCCVEGCSA-N 310.331 0.341 30 50 DCEA N#Cc1cccc(N2CC[C@@]3(CCCN(CCO)C3=O)C2)n1 92046766 MYUHVNIMLSHXHF-INIZCTEOSA-N 300.362 0.764 30 50 DCEA O=C1Oc2ccccc2C(=O)/C1=C\NC[C@@H]1CCS(=O)(=O)C1 828327202 JVLVFGAFHOFQEF-MJWAUXSNSA-N 321.354 0.697 30 50 DCEA C[C@@H]1CN(CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(N)=O 408473665 GZCPVPFLGWDQQF-BXUZGUMPSA-N 300.362 0.228 30 50 DCEA N#Cc1cccc(CN2CCN([C@]3(C(=O)O)CCOC3)CC2)c1 886071927 QIVRDDLBMNJFOY-QGZVFWFLSA-N 315.373 0.920 30 50 DCEA N#C[C@@]12C=C[C@@H]([C@@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12 216386966 WREBPHQLKCHKIM-FHIRATQRSA-N 304.309 0.946 30 50 DCEA COCc1nc(=N)c(C(N)=NOC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c[nH]1 252499580 SBOUDVPFOOBXAU-LPEHRKFASA-N 319.365 0.635 30 50 DCEA N#Cc1ccc([C@@H](O)CN2CCC[C@@H](S(N)(=O)=O)C2)cc1 373264096 BFJHRFVOMGDPCS-KGLIPLIRSA-N 309.391 0.345 30 50 DCEA N#Cc1nccnc1N1CCCN(C(=O)[C@@H]2CCOC2)CC1 1057104842 JYKHZTQOLKQDRD-GFCCVEGCSA-N 301.350 0.423 30 50 DCEA C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1 12421471 BWJQOGPWNTZTDN-GOEBONIOSA-N 312.410 0.940 30 50 DCEA COC(=O)/C=C/C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C 1875378881 HMNHYSFPIOMSGE-PGLGOXFNSA-N 315.333 0.115 30 50 DCEA CC[C@]12COC(=O)N1CCN(C(=O)c1cc(C#N)cn1C)C2 1857667598 GDLRMMLIJQCMFA-HNNXBMFYSA-N 302.334 0.954 30 50 DCEA N#Cc1ccccc1OCCN1CC[C@@](O)(Cn2ccnn2)C1 585803720 XKFXIVMASRVQNH-INIZCTEOSA-N 313.361 0.666 30 50 DCEA CO[C@H]1CC[C@@H]1CC(=O)N(C)CCCc1[nH][nH]c(=N)c1C#N 2325849621 VPCTZECZEZFDRV-MFKMUULPSA-N 305.382 0.900 30 50 DCEA CCN1C[C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C(C)(C)C1 1615056336 IXZHRAXWALNFMC-LLVKDONJSA-N 305.382 0.098 30 50 DCEA CN(CC(N)=O)C[C@H]1CN(Cc2ccc(C#N)s2)CCO1 275804759 TUYHFYAYAWEANH-NSHDSACASA-N 308.407 0.238 30 50 DCEA N#Cc1ncccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1O 373788918 UUWCWAXNNSBAKZ-IUODEOHRSA-N 315.354 0.890 30 50 DCEA C=CCc1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O 5129565 CEGIASPGNSTSGD-UHFFFAOYSA-N 311.363 0.155 30 50 DCEA N#Cc1ccccc1OCCN1CC[C@](O)(Cn2ccnn2)C1 585803721 XKFXIVMASRVQNH-MRXNPFEDSA-N 313.361 0.666 30 50 DCEA CCOC(=O)[C@@H]1CC2CC(C2)C[C@H](OS(C)(=O)=O)C1=O 43198673 XLPXYGJILUKRIQ-LXKPXOPUSA-N 304.364 0.900 30 50 DCEA N#C[C@]12[C@H]3[C@H]4[C@H]5[C@H]([C@@H]5[C@H]31)[C@H]2n1c(=O)n(-c2ccccc2)c(=O)n14 247657366 QEPCQZQGDIKQOM-NXLPEQSQSA-N 304.309 0.542 30 50 DCEA N#C[C@@H]1CN(C(=O)c2cccc(-n3cnnn3)c2)CCN1C1CC1 370979877 QQJVVRHXENJQGB-OAHLLOKOSA-N 323.360 0.475 30 50 DCEA N#Cc1ccc(CN2CC[C@@H](n3cc(C(N)=O)nn3)C2)cc1F 591636157 NZLDWBDWQFDHGY-GFCCVEGCSA-N 314.324 0.835 30 50 DCEA CCOC(=O)c1nc(S(=O)(=O)N[C@H](C)C#N)c2ccccn12 952992383 LOOXXQJDDUFCHC-SECBINFHSA-N 322.346 0.701 30 50 DCEA C#CCCC1(CCNC(=O)[C@H](N)Cc2ccnc(O)c2)N=N1 2325900835 KWFGOWAKTNSIIG-GFCCVEGCSA-N 301.350 0.739 30 50 DCEA CCOC(=O)C(=O)[C@H](C#N)/C=C/[C@@H](C#N)C(=O)C(=O)OCC 100206624 LTILKZCVQSJPSA-QEBMPYFUSA-N 306.274 0.087 30 50 DCEA C#CCN=c1[nH]c(=NCc2ccco2)[nH]c(=NCc2ccco2)[nH]1 491181495 TWKXLOGFXPCKCI-UHFFFAOYSA-N 324.344 0.593 30 50 DCEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1cc(C#N)[nH]c1C)C2 952848844 VMPSTXLAXBXGEN-BZNIZROVSA-N 316.361 0.420 30 50 DCEA C#CCCC1(CCNC(=O)[C@@](C)(O)Cn2ccccc2=O)N=N1 2325891015 LVYLPJBMQZJGBI-HNNXBMFYSA-N 316.361 0.681 30 50 DCEA C=C(C)CN1CCC(NC(=O)N[C@H]2CCC(=O)N(C)C2=O)CC1 333683010 FJDZNFCTDMLUFJ-ZDUSSCGKSA-N 322.409 0.474 30 50 DCEA COCC(=O)N1CCN(Cc2ccccc2C#N)C[C@@H](O)C1 97713558 VCHCYLHGQBFMKU-OAHLLOKOSA-N 303.362 0.210 30 50 DCEA COc1cccnc1CNC(=O)N1CCN(CCC#N)CC1 601615964 RZJSYVRDYHNHJJ-UHFFFAOYSA-N 303.366 0.831 30 50 DCEA C=C/C(O)=N/[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 328596927 BNYPCDZUHJRBAR-LLVKDONJSA-N 303.384 0.170 30 50 DCEA CCNS(=O)(=O)[C@@H]1CCN(C(O)=Nc2ccnnc2C)C1 330104437 HNYGXOHNSKNEDM-SNVBAGLBSA-N 313.383 0.344 30 50 DCEA CN(C)C[C@@H]1CCN(Cc2cc(C#CCO)cs2)C[C@H]1O 584888624 IRBIKODZVMNDML-GOEBONIOSA-N 308.447 0.836 30 50 DCEA CC(C)S(=O)(=O)N1CCC(Nc2cnc(C#N)cn2)CC1 278053262 RPXNUWYKYVQLTK-UHFFFAOYSA-N 309.395 0.963 30 50 DCEA C#CCN(C)S(=O)(=O)c1ccc(CCNC(C)=O)s1 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DCEA CN(Cc1ccc(C#N)cc1)C(=O)CN1CCCC[C@H](O)C1=O 591698512 BNNHUDVHTROXDN-HNNXBMFYSA-N 315.373 0.890 30 50 DCEA Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1C 282716310 YYOUSVMWYWWHHP-ZYHUDNBSSA-N 307.375 0.812 30 50 DCEA CN1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 382588257 UASBRJYKSIPJSS-UHFFFAOYSA-N 318.230 0.918 30 50 DCEA CCCN1C(=O)N[C@H](CC(=O)N2CCC(C)(C#N)CC2)C1=O 584897635 PXBILEIBFRNKNT-LLVKDONJSA-N 306.366 0.859 30 50 DCEA C[C@@H](CC#N)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 194653388 UZDWBGUPHLJFPV-MEDUHNTESA-N 314.345 0.872 30 50 DCEA C[C@H](C#N)CN(C)C(=O)C(=O)N1CC[C@@H](Oc2ccncc2)C1 410791464 LOLRNTRUJKANMI-TZMCWYRMSA-N 316.361 0.679 30 50 DCEA C[C@H]1CC(=O)NCCN1C(=O)Cc1ccc(OCC#N)cc1 371040387 LXWOOHOMDMFPKD-LBPRGKRZSA-N 301.346 0.868 30 50 DCEA C#CCCC1(CCNC(=O)c2cc(S(N)(=O)=O)c[nH]2)N=N1 2325887305 FFCYRCZCTXAHQR-UHFFFAOYSA-N 309.351 0.358 30 50 DCEA CNS(=O)(=O)C[C@H]1CCCN1c1snc(C)c1C#N 408103516 ATOBOQYQOJCTBZ-SECBINFHSA-N 300.409 0.841 30 50 DCEA 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317.397 0.519 30 50 DCEA C[C@H](/C(O)=N/C[C@@H]1CCCCS1(=O)=O)N1CCN(C)CC1 329407023 CHIBHAHLYPEGDX-OLZOCXBDSA-N 317.455 0.546 30 50 DCEA N#Cc1ccc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)nc1 377951446 SKVUXGHRZBYXAI-CYBMUJFWSA-N 306.391 0.958 30 50 DCEA N#Cc1ccc([C@@H](O)CN2CCC[C@H](S(N)(=O)=O)C2)cc1 373264094 BFJHRFVOMGDPCS-KBPBESRZSA-N 309.391 0.345 30 50 DCEA N#C[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]([C@H]4n4c(=O)n(-c6ccccc6)c(=O)n41)[C@H]2[C@H]53 247660190 RTEZPMDYZPAOHU-PSUPOESGSA-N 304.309 0.326 30 50 DCEA CN(C)C(=O)[C@H]1CCCN1Cc1cc(O)n2ncc(C#N)c2n1 2325771652 CSDWNOUQZAVJCE-GFCCVEGCSA-N 314.349 0.359 30 50 DCEA C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C 10328986 UJLZEUIDORZFBO-UHFFFAOYSA-N 316.365 0.689 30 50 DCEA N#Cc1ncccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@@H]1O 373788916 UUWCWAXNNSBAKZ-DOMZBBRYSA-N 315.354 0.890 30 50 DCEA N#CCC(=O)N1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 186184867 CVIVOTWWUJKLII-HNNXBMFYSA-N 312.373 0.850 30 50 DCEA C[C@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 1772706726 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N#Cc1nccnc1N1CCN(C2CCOCC2)C[C@H](O)C1 97475604 PAIYPHSMFDPTFJ-ZDUSSCGKSA-N 303.366 0.010 30 50 DCEA Cc1ccc(NN=C(C(=O)N2CCOCC2)C(N)=S)cc1 254383805 AZRNHJLJOGLBLT-UHFFFAOYSA-N 306.391 0.908 30 50 DCEA COc1cc(OC)cc(S(=O)(=O)N2CCOC[C@@H]2C#N)c1 268944923 GVARVMINXNBORX-JTQLQIEISA-N 312.347 0.617 30 50 DCEA COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C 34363009 QXGDJXLJHBZELB-BDAKNGLRSA-N 323.367 0.514 30 50 DCEA in-vitro CNC(=O)CN(C)C(=O)c1ccc(N2CCCC2)c(C#N)c1 1875258790 YAPJRKHQBDVZOZ-UHFFFAOYSA-N 300.362 0.976 30 50 DCEA Cn1cc(CN2CC[C@H](S(=O)(=O)N3CCCC3)C2)cc1C#N 191447927 IZFOJDMCFAKGLE-HNNXBMFYSA-N 322.434 0.897 30 50 DCEA C#CCNS(=O)(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 583650930 CWJJGLJGNMCSGT-NSHDSACASA-N 318.395 0.175 30 50 DCEA C[C@@H]1CC(NC(=O)Cn2cc(C#N)c(O)nc2=O)C[C@@H](C)C1 585121306 LMINVXCFRVSAKZ-UWVGGRQHSA-N 304.350 0.761 30 50 DCEA N#C[C@@H]1CN(C(=O)Cc2ccc3c(c2)NC(=O)C3)CCN1C1CC1 371715138 ITKVHRCCSMYBHM-OAHLLOKOSA-N 324.384 0.922 30 50 DCEA C[C@H]1OCCN(C(=O)COc2ccccc2C#N)[C@@H]1C(N)=O 285272358 HZOGZQXWMQTJEJ-YGRLFVJLSA-N 303.318 0.038 30 50 DCEA CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 58538417 JDRSMPFHFNXQRB-IBEHDNSVSA-N 320.426 0.944 30 50 DCEA in-vitro CN(C)S(=O)(=O)N1CCCN(c2ccncc2C#N)CC1 377319319 ZPVLPRJDBWKRTR-UHFFFAOYSA-N 309.395 0.272 30 50 DCEA CC1=C2C(=NC(=O)[C@H](C#N)[C@]23C(=O)Nc2ccc(C)cc23)NN1 585145663 SUUULCGIEGQWEG-QFYYESIMSA-N 307.313 0.645 30 50 DCEA Cc1cc(C[C@@H]2CN(c3nc(=N)c(C#N)c[nH]3)C[C@H]2O)on1 1704337055 RSRWKDDJVBTUMZ-BXKDBHETSA-N 300.322 0.097 30 50 DCEA CN1CC2(CCN(C(=O)C3(C#N)CCOCC3)CC2)OCC1=O 1772811013 QWHGQIXXBGIMEZ-UHFFFAOYSA-N 321.377 0.157 30 50 DCEA C#CCCC1(CCC(=O)N2CC[C@@H]3NCC(=O)N[C@@H]3C2)N=N1 2325901203 XYZOQPVXKONSEX-NWDGAFQWSA-N 303.366 0.031 30 50 DCEA N#CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCN)C2)CC1 72410120 VKTNXJWYULPHIY-QWHCGFSZSA-N 304.394 0.478 30 50 DCEA C=CCN(C)[C@@H]1CCN(C(=O)[C@]2(C)CCCS2(=O)=O)C1 972530924 WCBZOCXWEFHLEU-OCCSQVGLSA-N 300.424 0.672 30 50 DCEA C=C(C)CN1CCN(S(=O)(=O)N2CCC[C@H]2COC)CC1 952963642 LKSYYWDUHJBXNE-AWEZNQCLSA-N 317.455 0.536 30 50 DCEA O=S(=O)(N=C1NCN(C[C@@H]2CCCO2)CN1)c1ccccc1 19959192 SNYKZNNHLGCHJB-LBPRGKRZSA-N 324.406 0.320 30 50 DCEA CN1CC(=O)OB(/C=C/B2OC(C)(C)C(C)(C)O2)OC(=O)C1 170176450 MVTNIQCFWSPASI-VOTSOKGWSA-N 308.936 0.233 30 50 DCEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)COC)CCN2C 91409960 QEFONJNKIWVECD-INIZCTEOSA-N 309.410 0.344 30 50 DCEA CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCN1C[C@H](C)O 239667117 BOXNIWWIYVFNOK-LXZKKBNFSA-N 322.453 0.572 30 50 DCEA C[C@@H]1C(=O)NCCCN1S(=O)(=O)c1ccc(C#N)c(F)c1 332195835 ARHKTEKWROANOA-SECBINFHSA-N 311.338 0.596 30 50 DCEA C#C[C@@H](NC(=O)Nc1ccn(CCN(C)C)n1)[C@@H]1CCOC1 170609744 SXNLZKHWOQOVNZ-CHWSQXEVSA-N 305.382 0.605 30 50 DCEA Cn1c(N[C@@H]2CCCC23CCOCC3)c(C#N)c(=O)n(C)c1=O 225699314 MZJUIEXPFGVDGM-GFCCVEGCSA-N 318.377 0.717 30 50 DCEA N#Cc1nccnc1N1CCN(C2CCOCC2)C[C@@H](O)C1 217121241 PAIYPHSMFDPTFJ-CYBMUJFWSA-N 303.366 0.010 30 50 DCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccccc1 4619086 IYCCACSCNNPVMM-LICLKQGHSA-N 305.334 0.907 30 50 DCEA COCCn1cc(NC(=O)c2cc(C#N)cn2C)ccc1=O 122963325 NYIBMWRDFNMFBR-UHFFFAOYSA-N 300.318 0.957 30 50 DCEA C=CCn1nnnc1S[C@@H]1CCCN(c2cnn(C)c2)C1=O 150916490 DGUZFUQQAJWJNR-LLVKDONJSA-N 319.394 0.880 30 50 DCEA C=CCN1C[C@@H]2CN(c3ncc(F)c(NC)n3)C[C@]2(C(=O)O)C1 91486874 OSDKBDTYYRHXRW-MEBBXXQBSA-N 321.356 0.666 30 50 DCEA C=CCO[C@H]1CCN(C(=O)c2ccnc3c(C(N)=O)cnn23)C1 1116566996 ITNCGVLGBKUTQY-JTQLQIEISA-N 315.333 0.245 30 50 DCEA COCC/N=C(/NCC(=O)N(C)C)N1C[C@@H]2CCCC[C@H]2C1 170595446 IBEVMQFKUXGYDX-KBPBESRZSA-N 310.442 0.789 30 50 DCEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)n(C)c1=O 585672421 DDKIKNGXCLVUIO-UHFFFAOYSA-N 307.155 0.780 30 50 DCEA C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1CCC(C)C 12204381 SZCIHJWKDXADNB-HNNXBMFYSA-N 305.422 0.871 30 50 DCEA COC(=O)Cc1cc(=O)nc(N=C(N)Nc2ccccc2)[nH]1 12661611 MWTPCPRKXVJBQQ-UHFFFAOYSA-N 301.306 0.544 30 50 DCEA biogenic COc1cc(C#N)ccc1S(=O)(=O)N1CC[C@@](C)(CN)C1 225428474 MRYVUCAGLPXSID-AWEZNQCLSA-N 309.391 0.926 30 50 DCEA N#Cc1ccc([C@H](O)CN2CCO[C@@H](Cn3ccnn3)C2)cc1 878984918 BZFUAMHLKNDKGY-HZPDHXFCSA-N 313.361 0.584 30 50 DCEA CN(C)[C@H]1C[C@H](C(=O)NCC#N)CN(C(=O)OC(C)(C)C)C1 1775998733 HJIROGLODREEFS-RYUDHWBXSA-N 310.398 0.813 30 50 DCEA C#CCCC1(CCNC(=O)C[C@@H]2Cn3ccnc3NC2=O)N=N1 2325901078 SWNSGERRAVZXNL-LLVKDONJSA-N 314.349 0.923 30 50 DCEA C=C(C)CS(=O)(=O)N[C@H]1CCCN(c2ccn(C)n2)C1=O 189668411 AMOIKEXKOBKSSY-NSHDSACASA-N 312.395 0.411 30 50 DCEA C[C@H](C(=O)N(C)CCC#N)N1CCCC[C@H]1CN1CCOCC1 247266640 FPFWABMRFOKWKZ-CVEARBPZSA-N 322.453 0.934 30 50 DCEA N#Cc1cccc(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)c1 534655942 OGATUIRQWNCOPQ-GJZGRUSLSA-N 301.346 0.388 30 50 DCEA Cc1nnsc1CNC(=O)N1CCn2nc(C#N)cc2C1 584896139 VYNRNNUXMOUXNK-UHFFFAOYSA-N 303.351 0.640 30 50 DCEA N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N(CCO)CCO 2050024766 KOQPCUJBXGPKPP-UHFFFAOYSA-N 318.289 0.912 30 50 DCEA N#Cc1ccc(OCCNC(=O)N2CCn3cnnc3C2)cc1 341216478 UKRAKYHZLRPFNY-UHFFFAOYSA-N 312.333 0.754 30 50 DCEA N#Cc1ccc(S(=O)(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)o1 288340946 XSDBRSDBJONVKR-GHMZBOCLSA-N 309.347 0.583 30 50 DCEA C=CCN1CCC[C@H]1C(=O)N1CCC(=O)N(CCN(C)C)CC1 584884446 UDHNYUPJBYEWNA-HNNXBMFYSA-N 322.453 0.259 30 50 DCEA CN1CC[C@@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@@H]2C1 284887461 FILLTEPAKGFOBS-OLZOCXBDSA-N 322.390 0.047 30 50 DCEA C[C@@H]1CN(c2cc(C#N)ccn2)C[C@H]1C(=O)N1CCOCC1 284480723 BTQRWOYJWGAJOA-TZMCWYRMSA-N 300.362 0.884 30 50 DCEA O=C(CN1C(=O)c2ccccc2C1=O)/N=C1/NC(=O)CS1 1308754 UNJXIYRCFJNTJZ-UHFFFAOYSA-N 303.299 0.028 30 50 DCEA CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1O[C@H]2[C@@H]2ON=C(c3ccc(C#N)cc3)[C@@H]12 241588100 OZRAWQDORAFFRG-ADLWPHQSSA-N 323.308 0.289 30 50 DCEA CN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccccc1C#N)C2 75909950 JOWOCBXAKDHPEB-OLZOCXBDSA-N 319.386 0.800 30 50 DCEA C#CCCNC(=O)c1cnn([C@H]2CCCN(C(=O)C=C)C2)c1 1875389584 UFFFVKGSXINEDJ-AWEZNQCLSA-N 300.362 0.986 30 50 DCEA CN1CC[C@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@@H]2C1 284887455 FILLTEPAKGFOBS-CHWSQXEVSA-N 322.390 0.047 30 50 DCEA Cc1ccc(C#N)c(N2CCC[C@H](C(=O)NC3COC3)C2)n1 1875269599 NIAYKRIVXOIQEK-ZDUSSCGKSA-N 300.362 0.993 30 50 DCEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)c2nccnc2N)cnn1C 328608932 BSUUTTJUUNTDGC-CMPLNLGQSA-N 302.338 0.936 30 50 DCEA Cc1cc(C[C@@H]2CN(C(=O)c3cc(C#N)cn3C)C[C@@H]2O)n[nH]1 1704311534 APWUJWCYGLHVQI-DOMZBBRYSA-N 313.361 0.604 30 50 DCEA N/C(=N\OC(=O)CN1C(=O)c2ccccc2C1=O)c1cccnc1 253404104 HQUBLKDVKJAGDP-UHFFFAOYSA-N 324.296 0.541 30 50 DCEA O=C(ON1C(=O)CCC1=O)c1cc2ccc(O)cc2oc1=O 2384877 KFEBWCYYRFZMTJ-UHFFFAOYSA-N 303.226 0.719 30 50 DCEA CN1CCO[C@H](CN(CC(=N)O)/C(O)=N/CCn2cccc2)C1 328644565 RVPFUQSLFDGFCE-ZDUSSCGKSA-N 323.397 0.570 30 50 DCEA C[C@@H]1CN(C(=O)Cc2cccc(OCC#N)c2)C[C@H]1C(N)=O 284891285 REQQYSHWLYGATN-BXUZGUMPSA-N 301.346 0.711 30 50 DCEA CNC(=O)[C@]12CCOC[C@H]1CN(c1ccc(C)c(C#N)n1)C2 952851089 TXHNTWHHJLSAOT-WBMJQRKESA-N 300.362 0.851 30 50 DCEA COc1cc(C(=O)ON2C(=O)CCC2=O)cc(OC)c1OC 283205 FKVDOCZMBDDTLH-UHFFFAOYSA-N 309.274 0.933 30 50 DCEA CO[C@@H]1CN(C(=O)[C@H](C)/N=C(/O)c2cccc(C)c2)C[C@H]1O 331345784 LSEQVHGBSNEPIQ-IACUBPJLSA-N 306.362 0.906 30 50 DCEA CC1(C)OB(c2cnn(CCS(C)(=O)=O)c2)OC1(C)C 220053666 CZIIOTXDMLWWHB-UHFFFAOYSA-N 300.189 0.227 30 50 DCEA in-vitro N#Cc1cc(F)ccc1N1CCN([C@]2(C(N)=O)CCOC2)CC1 886079436 ABODUAVKRAHWCC-MRXNPFEDSA-N 318.352 0.464 30 50 DCEA Cc1ncc(C(=O)NC[C@]2(CO)COC[C@@H](C)N2C)cc1C#N 1857532781 VCWKHONLKPZQPT-BZNIZROVSA-N 318.377 0.073 30 50 DCEA C#CCN(C)c1cnc(-c2noc(CCC(=O)NC)n2)cn1 1875368935 IEPFEGYOFQJNSC-UHFFFAOYSA-N 300.322 0.275 30 50 DCEA C#CC1(OC[C@@H](O)CN2CCN(CCO)CC2)CCCCC1 23116759 YWHQNXASGVQVFH-INIZCTEOSA-N 310.438 0.310 30 50 DCEA N#CCC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 274150610 FTMDRRFLZAVZST-UHFFFAOYSA-N 302.290 0.793 30 50 DCEA CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1Nc1ccc(C#N)cn1 1704328990 QQXWRDBQOGTPJJ-RYUDHWBXSA-N 310.379 0.272 30 50 DCEA CC1(C)OB(c2ccc(C(=O)N3CCOCC3)nc2)OC1(C)C 169992445 JTDABKRZHRRDOB-UHFFFAOYSA-N 318.182 0.853 30 50 DCEA C=CC[C@]1(CO)CCCN(C(=O)CCN(C)S(C)(=O)=O)C1 91547792 AIOSQHJBOVCQCT-AWEZNQCLSA-N 318.439 0.445 30 50 DCEA O=[S@+]1(O)C[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]2C1 334158419 NBHUGKLUOKJHKJ-IUCAKERBSA-P 313.380 0.833 30 50 DCEA Cn1c(C(=O)O)cc(Br)c1/C=N/n1cn[nH]c1=O 170591472 YWTFJYQKAUJKJV-KGVSQERTSA-N 314.099 0.253 30 50 DCEA Cc1nc(N2CCC[C@](O)(Cc3nncn3C)C2)ccc1C#N 886065401 CIPCGXSDCHGCAZ-INIZCTEOSA-N 312.377 0.964 30 50 DCEA Cc1nn(C[C@H](O)CN2C[C@H](C)O[C@@H](C)C2)c(=O)c(C#N)c1C 229647777 RUTREQHRQZDILB-COPLHBTASA-N 320.393 0.202 30 50 DCEA N#Cc1ccc(OC2CN(C(=O)[C@H]3CCS(=O)(=O)C3)C2)cc1 130410285 NMPCIDYFZITGHP-LBPRGKRZSA-N 320.370 0.583 30 50 DCEA CN1CC[C@H](/N=C(/O)N(C)C[C@@H]2CCn3ccnc3C2)C1=O 328629964 PIAVZDPXUJEGBM-NEPJUHHUSA-N 305.382 0.522 30 50 DCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1cccs1 4653751 CVXTXMVEKRPMNR-OVCLIPMQSA-N 311.363 0.968 30 50 DCEA N#Cc1cc2n(n1)CCCN(CC(=O)NC[C@H]1CCCO1)C2 826805696 QKNCNTXDVWLITO-CQSZACIVSA-N 303.366 0.256 30 50 DCEA C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C 5147993 DEAFFLOGBVNXAO-SECBINFHSA-N 302.338 0.377 30 50 DCEA Cc1nc(-c2c3n(c(=O)n(CC#N)c2=O)CCCCC3)no1 169763979 ONAFAMPDFDFXEA-UHFFFAOYSA-N 301.306 0.618 30 50 DCEA C=C[C@H](CO)NC(=O)C1(n2cc(Br)cn2)CC1 826588272 SOAASOQNZGHINF-SECBINFHSA-N 300.156 0.798 30 50 DCEA COc1ccc(C#N)cc1CN1C(=O)N[C@]2(CCOC2)C1=O 366742509 ZRSCKMOFDLOQFO-HNNXBMFYSA-N 301.302 0.778 30 50 DCEA Cn1cc(O[C@@H]2CN(c3ncc(C#N)cc3Cl)C[C@H]2O)cn1 599113790 FSEDGOVGUHELOE-CHWSQXEVSA-N 319.752 0.969 30 50 DCEA C=CC[C@]1(C(=O)O)CCCN(C(=O)CCCS(N)(=O)=O)C1 91690142 XLHBWPLUMAQGKK-ZDUSSCGKSA-N 318.395 0.325 30 50 DCEA CN1CCc2cc3c(c(OCC(=O)NCC#N)c2C1=O)OCO3 826718732 CFABMUQSISTISM-UHFFFAOYSA-N 317.301 0.062 30 50 DCEA biogenic COC[C@H]1[C@H](NS(=O)(=O)c2ccccc2C#N)[C@H]2CCO[C@H]21 1074618892 VBPFCSOQYRNDMT-AYRXBEOTSA-N 322.386 0.886 30 50 DCEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C 12515927 YBUXYZXJSWPUBA-UHFFFAOYSA-N 300.322 0.412 30 50 DCEA CS(=O)(=O)[C@H]1CCCCN(C(=O)c2cc(C#N)ccn2)C1 408164380 HXPSKEURHWUPSI-LBPRGKRZSA-N 307.375 0.993 30 50 DCEA CCCCCCCCO[C@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]1O 100229679 ACKBBJVQNULHIP-AIUMHDJVSA-N 320.382 0.344 30 50 DCEA CSC[C@H](C)/N=C(/O)N1CCO[C@@H](CN(C)CC(=N)O)C1 328637785 OVCQRWBQOKDCBO-QWRGUYRKSA-N 318.443 0.820 30 50 DCEA C#CCCC1(CCC(=O)NC[C@@H]2CC3(CC3)S(=O)(=O)N2)N=N1 1875382048 PAXACHREGOOXSX-NSHDSACASA-N 324.406 0.683 30 50 DCEA N#Cc1ccc(NCC(=O)N2CCC[C@H]2CS(N)(=O)=O)cc1 358065008 MKZHWMCJLFEQCO-ZDUSSCGKSA-N 322.390 0.250 30 50 DCEA O=C(C#Cc1ccc2c(c1)OCO2)N1CC[C@@H](c2nn[nH]n2)C1 1347475534 WAOMOIOLXPZSIJ-LLVKDONJSA-N 311.301 0.296 30 50 DCEA CN1CCN(/C(O)=N/CCn2ccnc2)C[C@H]1c1ncc[nH]1 328619882 GHSOUJNTLRGOOO-LBPRGKRZSA-N 303.370 0.509 30 50 DCEA CC1(C)OB(c2cnn(C3CCN(C=O)CC3)c2)OC1(C)C 219529359 TYRROPONXVULQZ-UHFFFAOYSA-N 305.187 0.976 30 50 DCEA C[C@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CCN1 237692675 ZYKICXBQQDLTOS-QMMMGPOBSA-N 301.318 0.819 30 50 DCEA CNS(=O)(=O)[C@H]1CCN(C(=O)c2cccc(CC#N)c2)C1 371004343 KKJVIJVSENSVAR-ZDUSSCGKSA-N 307.375 0.516 30 50 DCEA N#CCC(=O)N1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 186184888 CVIVOTWWUJKLII-OAHLLOKOSA-N 312.373 0.850 30 50 DCEA N#Cc1ccc(F)c(CN2CC[C@](O)(Cn3ccnn3)C2)c1 585803662 VOKZRRIGLYYQAC-OAHLLOKOSA-N 301.325 0.926 30 50 DCEA N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CNCC(=O)N2)CC1 71749429 AHWREWNOPXRONC-AWEZNQCLSA-N 312.373 0.158 30 50 DCEA N#Cc1ccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](C4CC4)CN3C2)cn1 1857738333 CKDVUMKVNCHNOR-OWCLPIDISA-N 312.373 0.935 30 50 DCEA C=CCn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C 530809 HCXJBQIEOSAFPG-JTQLQIEISA-N 303.366 0.846 30 50 DCEA CCn1nccc1[C@H]1NC(=O)CC[C@H]1NC(=O)C#CC1CC1 849366559 KNSWSCHWBDYWIS-WBMJQRKESA-N 300.362 0.752 30 50 DCEA N#Cc1c[nH]c(C(=O)N2CCC3(CC2)C[C@@H](O)[C@@H](O)CO3)c1 2356153985 CRJAPMZLIHHHLF-OLZOCXBDSA-N 305.334 0.003 30 50 DCEA CCN(CCC#N)C(=O)CN[C@H]1CCO[C@@H]1c1cnn(C)c1C 328616979 CFIDVNDMDDAPAM-GOEBONIOSA-N 319.409 0.910 30 50 DCEA C=CC[C@@]1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1 91651188 WVORBILRMKUKOX-QGZVFWFLSA-N 309.454 0.801 30 50 DCEA C=C(C)CN1CCC(NC(=O)N2CCn3cnnc3C2)CC1 111859339 FACGFAZHFFIYKZ-UHFFFAOYSA-N 304.398 0.844 30 50 DCEA CCN1CCO[C@@H](CN2CCN(c3cnc(C#N)cn3)CC2)C1 368431191 AHGPXFLMYVPTFJ-OAHLLOKOSA-N 316.409 0.191 30 50 DCEA CN1CCO[C@H](C(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 130445289 ILJNQQUDCROYJK-HNNXBMFYSA-N 301.346 0.478 30 50 DCEA C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)ON1C(=O)CCC1=O 146561352 YDSINCVWMDUPSG-ZJUUUORDSA-N 311.338 0.614 30 50 DCEA Cc1ccc(NN=C(C(=O)N2CCN(C)CC2)C(N)=S)cc1 254817452 WTEULNXHLJOJGW-UHFFFAOYSA-N 319.434 0.823 30 50 DCEA CC1=C2C(=NC(=O)[C@@H](C#N)[C@]23C(=O)Nc2ccc(C)cc23)NN1 585145661 SUUULCGIEGQWEG-HWPZZCPQSA-N 307.313 0.645 30 50 DCEA C=CC[C@@H]1N(CCCOC)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3 4099735 BZHVGNCPPJLVLZ-WUGLTUCPSA-N 307.346 0.834 30 50 DCEA C=C[C@H](CO)NC(=O)c1cc(=O)n(C)cc1Br 826588375 VJCMNNRDLKCGKA-SSDOTTSWSA-N 301.140 0.425 30 50 DCEA 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COC[C@]1(C(N)=O)CCCN1CCOc1ccccc1C#N 591646401 DFYRLZUPWVLBOD-INIZCTEOSA-N 303.362 0.903 30 50 DCEA Cn1cc(CN2CCC[C@](O)(Cc3nncn3C)C2)cc1C#N 886088102 CCXBYQPRSBGLQH-INIZCTEOSA-N 314.393 0.595 30 50 DCEA N#C[C@]12[C@@H]3[C@H]4[C@@H]5[C@@H]([C@@H]41)[C@H]2[C@H]3n1c(=O)n(-c2ccccc2)c(=O)n15 247635493 DLFHPYYYIIHRHQ-SXILOHFMSA-N 304.309 0.542 30 50 DCEA Cc1cc(S(=O)(=O)N2CCC[C@H]3C(=O)NC[C@H]32)ccc1C#N 299748945 IOWIUYMDUXSGSM-ZIAGYGMSSA-N 319.386 0.766 30 50 DCEA CN(CC(N)=O)C[C@H]1CN(Cc2cccc(C#N)c2)CCO1 275842989 WEKVLFVGWHLBJM-HNNXBMFYSA-N 302.378 0.176 30 50 DCEA CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1cccc(C#N)c1)C2 1875243894 CPEIZBMIAMOWCT-KBPBESRZSA-N 321.402 0.509 30 50 DCEA CCOC(=O)c1nc(S(=O)(=O)NCC#N)c2ccccn12 952994536 QSUQLSYDRQYUBH-UHFFFAOYSA-N 308.319 0.313 30 50 DCEA N#Cc1ccc(CN2CC[C@H](n3cc(C(N)=O)nn3)C2)cc1F 591636158 NZLDWBDWQFDHGY-LBPRGKRZSA-N 314.324 0.835 30 50 DCEA C=CC(=O)N(C)CC(=O)N1CCN(c2ccc(C#N)cc2)CC1 870093998 VOHKNUGUPFKQSZ-UHFFFAOYSA-N 312.373 0.851 30 50 DCEA CO[C@@H]1CC[C@@H]1CC(=O)N(C)CCCc1[nH][nH]c(=N)c1C#N 2325849622 VPCTZECZEZFDRV-ZWNOBZJWSA-N 305.382 0.900 30 50 DCEA CNS(=O)(=O)C1CCN(/C(O)=N/[C@@H]2CCCOC2)CC1 329624717 GHAYSNXAIHCARD-SNVBAGLBSA-N 305.400 0.093 30 50 DCEA C/N=C(/O)NCC(=O)N1CCC[C@H](c2nncn2C(C)C)C1 330500957 SAVIANBTICACJX-NSHDSACASA-N 308.386 0.698 30 50 DCEA CCS(=O)(=O)N1CCC[C@H](C(=O)NCC2(C#N)CCC2)C1 332469865 LWCHKMYHSXEXHP-LBPRGKRZSA-N 313.423 0.858 30 50 DCEA CN=C(NCCc1ncc(C)cn1)NC[C@]1(O)CCSC1 1875355609 APEYDOIKEWEFAI-CQSZACIVSA-N 309.439 0.361 30 50 DCEA C#CCCC1(CCNC(=O)c2ccc(-n3cnnn3)cn2)N=N1 2325887373 LOIWMRRYAPOAHO-UHFFFAOYSA-N 310.321 0.753 30 50 DCEA Cn1cc(CN2CC[C@]3(CCCN(CCO)C3=O)C2)cc1C#N 91965372 RIYVSXZCSZBQDG-QGZVFWFLSA-N 316.405 0.704 30 50 DCEA CCn1cc(C#N)c(=O)n(Cc2ccc([N+](=O)[O-])c(F)c2)c1=O 170605566 BGCPJFAVAOUUIB-UHFFFAOYSA-N 318.264 0.997 30 50 DCEA N#Cc1cccc(C2(C(=O)N3CC(CO)(CO)C3)CCC2)c1 1875283998 IKLDRBKKBRYEQH-UHFFFAOYSA-N 300.358 0.793 30 50 DCEA C=CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1c(C)noc1C 9577407 CBDSVHXEZYLVMR-LLVKDONJSA-N 313.379 0.747 30 50 DCEA C=C(C)[C@@H]1OCC[C@@H]1C(=O)NS(=O)(=O)c1c(C)cnn1C 1875283745 DJLFQQGUEYOZAN-QWRGUYRKSA-N 313.379 0.515 30 50 DCEA COc1nccc(N2CCN(C(=O)C3CC3)C[C@H](O)C2)c1C#N 97244171 GIHOJYCDVQHFSI-GFCCVEGCSA-N 316.361 0.381 30 50 DCEA C=CCn1c(Sc2ncccn2)nc2c1c(=O)[nH]c(=O)n2C 543715 YLYBEMZGGIMSEH-UHFFFAOYSA-N 316.346 0.551 30 50 DCEA NC(=O)CCCCn1ccc(/N=C(\N)NCC(F)(F)F)n1 3995724 ALCSGJCIESECFD-UHFFFAOYSA-N 306.292 0.637 30 50 DCEA in-vitro C=CCNC(=O)CCN1CCNC(=O)[C@H]1c1ccc(F)cc1 244707931 KKHBREAGQXQTTJ-OAHLLOKOSA-N 305.353 0.991 30 50 DCEA N#Cc1cnc(N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn1 299743668 OMJITFWVCMDGAD-PWSUYJOCSA-N 305.313 0.124 30 50 DCEA CN1CC[C@@H]2OCCN(S(=O)(=O)c3cncc(C#N)c3)[C@H]2C1 289450397 AJHDNUILQODCMU-KBPBESRZSA-N 322.390 0.047 30 50 DCEA CN(CCO)C[C@@H]1CN(Cc2ccccc2C#N)C[C@@H]1CO 91593292 AQZNCDAANNSVHE-IAGOWNOFSA-N 303.406 0.523 30 50 DCEA C#CCOCCOC(=O)N1CCN(C2=NCCCS2)CC1 1875391754 ZWWXXGMAPSOEOL-UHFFFAOYSA-N 311.407 0.883 30 50 DCEA N#Cc1c(Cl)nsc1N1CC[C@](O)(C(F)(F)C(N)=O)C1 1775990594 NUFREPJYQGESJP-SECBINFHSA-N 322.724 0.730 30 50 DCEA O=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 4566303 DGQOMVNXDCFNQH-SECBINFHSA-N 321.332 0.487 30 50 DCEA Cc1ccc(C)c(S(=O)(=O)O[C@H]2CNOC2)c1[N+](=O)[O-] 253427573 GGAXOKWMGPACAV-VIFPVBQESA-N 302.308 0.820 30 50 DCEA N#Cc1c[nH]ccc1=NC[C@@]1(N2CCOCC2)CCSC1 364303870 OIGJTKZONDCUFK-HNNXBMFYSA-N 304.419 0.995 30 50 DCEA C=CCN(C)[C@H]1CCN(C(=O)[C@@]2(C)CCCS2(=O)=O)C1 972530920 WCBZOCXWEFHLEU-GXTWGEPZSA-N 300.424 0.672 30 50 DCEA C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1CCC(C)C 12204387 SZCIHJWKDXADNB-OAHLLOKOSA-N 305.422 0.871 30 50 DCEA C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C 10328983 LABOTFIEQFPHSW-UHFFFAOYSA-N 302.338 0.299 30 50 DCEA C=CCCS(=O)(=O)N1CC[C@@H](N2CCN(C)CC2)[C@H](C)C1 253417055 QWQWOAZJAGGGBN-HUUCEWRRSA-N 315.483 0.850 30 50 DCEA CCc1nc(C#N)cc(N2CC[C@H](c3cc(O)nc(N)n3)C2)n1 585117966 KDVAXIKKZNDZGH-VIFPVBQESA-N 311.349 0.982 30 50 DCEA C#CCCC1(CCNC(=O)C23CCN(CC2)S(=O)(=O)C3)N=N1 1875380919 FBJLFGWZOMGJFE-UHFFFAOYSA-N 324.406 0.494 30 50 DCEA CO[C@H]1C[C@@H](C(N)=O)N(C(=O)CCc2ccc(C#N)cc2)C1 344978224 CZNSUTOFXODLTD-KBPBESRZSA-N 301.346 0.592 30 50 DCEA C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N(C)CC#N 286666922 GGGOLWRJDSCPEK-DOMZBBRYSA-N 301.346 0.784 30 50 DCEA N#Cc1ccc(S(=O)(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)o1 288340964 XSDBRSDBJONVKR-QWRGUYRKSA-N 309.347 0.583 30 50 DCEA C=CC[C@]1(CO)CCCN(C(=O)CCN2CCN(C)CC2)C1 91651191 WVORBILRMKUKOX-KRWDZBQOSA-N 309.454 0.801 30 50 DCEA CCN(CCC#N)C(=O)CN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 299741938 HVJGHLWRBAKBDE-NXEZZACHSA-N 320.315 0.344 30 50 DCEA O=C(/N=C1\N=C(O)C[C@@H]2C(=O)NCCN12)c1ccc(Cl)cc1 1275163 CTYXHTRYLBPKAZ-SNVBAGLBSA-N 320.736 0.997 30 50 DCEA C[C@H](NC(=O)CNc1ccc(C#N)cc1)[C@H]1CN(C)CCN1C 863947362 BBLYSVWFLWMRHU-XJKSGUPXSA-N 315.421 0.721 30 50 DCEA CC(C)OC(=O)CCNC(=O)N1C[C@@H](C)N(CC#N)[C@H](C)C1 864095530 PPACTKOCWARTGO-CHWSQXEVSA-N 310.398 0.956 30 50 DCEA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3cccc(F)c3C#N)C2)C1 888098272 CRRNWXIFXZJJTP-SNVBAGLBSA-N 316.336 0.480 30 50 DCEA CNC(=O)[C@H]1CC(=O)N(C2CN(c3cccc(F)c3C#N)C2)C1 888098269 CRRNWXIFXZJJTP-JTQLQIEISA-N 316.336 0.480 30 50 DCEA CCOC(=O)[C@@H](C=O)[C@@H](C(=O)OCC)C(OCC)OCC 4797768 VWMWTNGQVQUUPC-QWRGUYRKSA-N 304.339 0.943 30 50 DCEA N#Cc1ccc(NCC(=O)N2CCC[C@@H]2CS(N)(=O)=O)cc1 358065007 MKZHWMCJLFEQCO-CYBMUJFWSA-N 322.390 0.250 30 50 DCEA O=C1Oc2ccccc2C(=O)/C1=C\NC[C@H]1CCS(=O)(=O)C1 828327205 JVLVFGAFHOFQEF-ZDIKFAODSA-N 321.354 0.697 30 50 DCEA CCNC(=O)N1CC[C@@H](NS(=O)(=O)c2cccnc2C#N)C1 277192114 OSFUDGONPWAAER-SNVBAGLBSA-N 323.378 0.035 30 50 DCEA CC1(C)OB(c2cnc(N3CCC(O)CC3)nc2)OC1(C)C 203593614 JBIFXBPXZCEHQB-UHFFFAOYSA-N 305.187 0.737 30 50 DCEA in-vitro CO[C@@H]1COC[C@H]1n1cc(CNc2cc(C#N)cc(C)n2)nn1 377993906 SMVQENJJHWUHIV-ZIAGYGMSSA-N 314.349 1.052 30 50 DCEA N#Cc1nccnc1N1CCN(C(=O)c2ccccc2)C[C@H](O)C1 97679735 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30 50 DCEA N#Cc1ccnc(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)c1 225803614 KFYUTXFSIYDXRF-SECBINFHSA-N 312.251 0.846 30 50 DCEA CS(=O)(=O)N[C@H]1CCCN(c2nc3ccccn3c2C#N)C1 131356319 OASCSQQEYVONFO-NSHDSACASA-N 319.390 0.724 30 50 DCEA C=CC(=O)N(C)CC(=O)N(C)C[C@@H](O)c1ccc(C#N)cc1 1875366262 FVGQVEZVIHXUFE-CQSZACIVSA-N 301.346 0.694 30 50 DCEA N#Cc1ccc([C@H](O)CN2CCC[C@@H](S(N)(=O)=O)C2)cc1 373264100 BFJHRFVOMGDPCS-ZIAGYGMSSA-N 309.391 0.345 30 50 DCEA CS(=O)(=O)C1(/C(O)=N/CC2(N3CCOCC3)CC2)CC1 329670027 MPFYFVXZABVMLE-UHFFFAOYSA-N 302.396 0.385 30 50 DCEA Cc1nnc2n1CCN(C1CN(/C(O)=N/Cc3ccoc3)C1)C2 328629093 HXVMFZJDVZPTDE-UHFFFAOYSA-N 316.365 0.794 30 50 DCEA C=C(Cl)C[C@H](NS(=O)(=O)c1cncc(OC)c1)C(=O)O 863421476 YKFCMBKDZARRCQ-JTQLQIEISA-N 320.754 0.964 30 50 DCEA CC1(C)CC[C@@H](C(=O)NS(=O)(=O)c2cncc(C#N)c2)NC1 1875357829 YLFWBNSEZOYDEG-LBPRGKRZSA-N 322.390 0.536 30 50 DCEA CCCN1CCCN(/C(O)=N/[C@H](C)CN2CCCC2=O)CC1=O 329966053 VKOIUPPHUUNERG-CYBMUJFWSA-N 324.425 0.856 30 50 DCEA N#CCCN(CCC#N)C(=O)CN1C(=O)c2ccccc2C1=O 2858456 MTRBAUQAGDJGRW-UHFFFAOYSA-N 310.313 0.939 30 50 DCEA COCCN1C(=O)N[C@@H]2CN(c3ccnc(C#N)c3)CC[C@@H]21 299741567 GKGHHNLHUKPLJV-KGLIPLIRSA-N 301.350 0.572 30 50 DCEA O=C1NCS/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 3109988 UUFWBTJIJWPLOS-PKNBQFBNSA-N 301.305 0.503 30 50 DCEA Cc1ccnc(N2CCC[C@@](O)(Cc3nncn3C)C2)c1C#N 886065692 PVTSRFGNRAIHLH-MRXNPFEDSA-N 312.377 0.964 30 50 DCEA COCCN1CC(=O)C(c2nc3ccccc3c(=O)[nH]2)=C1N 8673177 SXEHMQUOEBSYQA-UHFFFAOYSA-N 300.318 0.082 30 50 DCEA Cc1nc2cncc(N3CCN(c4cnc(C#N)cn4)CC3)n2n1 328656674 ZOABUYYDPXCWOE-UHFFFAOYSA-N 321.348 0.421 30 50 DCEA C=CC[C@@]1(CO)CCCN(C(=O)[C@@H]2CCCN(CC(N)=O)C2)C1 952960847 ZCUSKXHFASTIKF-RHSMWYFYSA-N 323.437 0.361 30 50 DCEA N#Cc1ccc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2N2CCCC2)cn1 1565516956 HIPMLNMHGIXZSK-FZKCQIBNSA-N 312.373 0.935 30 50 DCEA C=CCC(=O)N[C@H]1CC[C@H]2CCN(C(=O)[C@@H]3CCNC3=O)[C@H]1C2 1875341095 GHGMZMVNUPSNDR-CRWXNKLISA-N 319.405 0.584 30 50 DCEA 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30 50 DCEA C#C[C@@H](COC)NS(=O)(=O)c1ccccc1S(C)(=O)=O 170603614 SHFCAFKSJHDALU-JTQLQIEISA-N 317.388 0.017 30 50 DCEA C#CCNS(=O)(=O)[C@H](C)CCN1C(=O)c2ccccc2C1=O 1775989392 NDVTWXYUXRSOIK-LLVKDONJSA-N 320.370 0.614 30 50 DCEA CCC#CCN1CCCN(C(=O)[C@@H](C)N2CCCC2=O)CC1 1529098390 DAQRNEHDLBPNCI-OAHLLOKOSA-N 305.422 0.945 30 50 DCEA CN(C)[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]12 1857723232 WVXUGDAVIJTNTD-XHSDSOJGSA-N 319.430 0.717 30 50 DCEA C#CCNC(=O)CNC(=O)c1cnn(C)c1Cc1ccccc1 225547596 ZRXXPSRQWCSWHW-UHFFFAOYSA-N 310.357 0.490 30 50 DCEA CCNC(=O)[C@@H]1CCN(c2nc(C)c(C(=O)O)cc2C#N)C1 1529196879 IXFBOGSRRTVMFC-SNVBAGLBSA-N 302.334 0.922 30 50 DCEA CC#CC(=O)N[C@H]1CCOC[C@H]1Nc1cc(N(C)C)ncn1 952889202 YZXDQDRJCLHKOR-NWDGAFQWSA-N 303.366 0.252 30 50 DCEA COC(=O)Cc1c(C(=O)OC)nnn1-c1ccccc1C#N 3189855 JZIWHYPNRDJGJO-UHFFFAOYSA-N 300.274 0.641 30 50 DCEA CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1Nc1ccc(C#N)cn1 1565531281 LHOBSZBTIPUVED-RYDUCSDGSA-N 308.363 0.070 30 50 DCEA 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C=CCn1c(CN)nnc1SCCCS(=O)(=O)N(C)C 426376447 RYNQCNRKUVSVHP-UHFFFAOYSA-N 319.456 0.296 30 50 DCEA N#Cc1ccccc1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 886074791 ZXIDPLMFYYQVPM-KRWDZBQOSA-N 314.389 0.320 30 50 DCEA N#Cc1cc2n(n1)CCCN(C(=O)[C@@H]1CCc3ncnn3C1)C2 1857725157 KYMCMKSJUMYSTC-LLVKDONJSA-N 311.349 0.341 30 50 DCEA CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccccc1C#N)C2 1704331069 JVVSDNGSXUORAK-JSGCOSHPSA-N 321.402 0.509 30 50 DCEA N#Cc1c[nH]c(C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)c1 299769462 NQABMPCOUXWOCL-GFCCVEGCSA-N 303.366 0.204 30 50 DCEA N#Cc1cccc(CN2CCN([C@@]3(C(=O)O)CCOC3)CC2)c1 886071922 QIVRDDLBMNJFOY-KRWDZBQOSA-N 315.373 0.920 30 50 DCEA COC(=O)c1cc(C#N)c(N2CC[C@H](CO)[C@@H](O)C2)nc1C 72168614 GSSROGKLXUKQJO-MFKMUULPSA-N 305.334 0.228 30 50 DCEA CC[C@H]1CN(C(=O)c2cc(C#N)ccn2)C[C@@H](C)S1(=O)=O 288605678 IJBWDJSTIDMTDF-PWSUYJOCSA-N 307.375 0.991 30 50 DCEA CN(C)S(=O)(=O)C[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1O 1615738347 XBJKVQWBHFXUDG-CABCVRRESA-N 323.418 0.242 30 50 DCEA CCS(=O)(=O)N1CCN(c2snc(C)c2C#N)CC1 408107076 VHVOFDKLRUHIAF-UHFFFAOYSA-N 300.409 0.795 30 50 DCEA C#CCCC1(CCNC(=O)Cn2nc(C3CC3)n(C)c2=O)N=N1 2325891480 JPTYUHWOWKMNNA-UHFFFAOYSA-N 316.365 0.541 30 50 DCEA Cc1conc1N/C(O)=N/[C@H]1CCCC[C@H]1n1cc(CO)nn1 328607529 WFIMLJAODWGVCM-NWDGAFQWSA-N 320.353 1.577 30 50 DCEA CS(=O)(=O)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1COC(=O)N1 226096892 KXQMITSNQQNKDW-NXEZZACHSA-N 316.291 0.721 30 50 DCEA Cc1cc(C#N)ccc1S(=O)(=O)N1C[C@H]2[C@@H](C1)OCCN2C 299749423 KGUGSIMQVVTTHW-UONOGXRCSA-N 321.402 0.570 30 50 DCEA C=CC[C@@]1(CO)CCCN(C(=O)CCCS(N)(=O)=O)C1 92066602 BWMBICJKVFEXJS-CYBMUJFWSA-N 304.412 0.232 30 50 DCEA C=C/C(O)=N/CCS(=O)(=O)N1CCN(c2ccccn2)CC1 328600361 XLYFXKWILFOMDE-UHFFFAOYSA-N 324.406 0.676 30 50 DCEA Cc1ccc(S(=O)(=O)OCCOCCOCCO)cc1 83254118 RSUCRUOTLCQWFX-UHFFFAOYSA-N 304.364 0.726 30 50 DCEA CO[C@@H](CS(=O)(=O)Nc1ncc(C#N)s1)[C@H]1CCOC1 594719314 AFKWLQCFOWRQLP-WPRPVWTQSA-N 317.392 0.808 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-] 291240 OEPVRRXWKIIDIB-LBPRGKRZSA-N 306.274 0.872 30 50 DCEA CN1CC[C@@H]2OCCN(S(=O)(=O)c3ccccc3C#N)[C@@H]2C1 285189384 VIRQVOFAXXJVPI-KGLIPLIRSA-N 321.402 0.652 30 50 DCEA COCCn1c(=N)c(C#N)cc2c(=O)n3cccc(C)c3nc21 100627882 SGEIVANOXRGJIE-UHFFFAOYSA-N 309.329 0.955 30 50 DCEA COc1cccc(/C(O)=N/CC(=O)N2CCOC[C@H]2C#N)c1 330817293 RMCIAHJSFRAMIP-GFCCVEGCSA-N 303.318 0.751 30 50 DCEA N#Cc1cccc(N2CCN(C(=O)CC3CC3)C[C@@H](O)C2)n1 97831084 MJTNKKCKFFCNFA-AWEZNQCLSA-N 300.362 0.763 30 50 DCEA C#CC[C@H](CO)NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1 585085782 CFWAMTOTVFYNFK-GFCCVEGCSA-N 302.309 0.829 30 50 DCEA C#C[C@@H](C)NS(=O)(=O)c1ccc2c(c1)CCN(C(C)=O)CC2 225449625 IHRWZTILBFYGIX-GFCCVEGCSA-N 320.414 0.934 30 50 DCEA C=C(C)CN(CC)C(=O)[C@@H](C)N1CCC([C@H](O)C(N)=O)CC1 299749955 MFFXKKIGXDRBNW-OCCSQVGLSA-N 311.426 0.358 30 50 DCEA COC(=O)/C(=N\Nc1ccc(C(=O)O)cc1)C(=O)C(OC)OC 4831082 WPUMLZPBSCHKQP-YBEGLDIGSA-N 324.289 0.514 30 50 DCEA Cc1cc(C#N)nc(N2CCN([C@H]3CCCN(C)C3)CC2)n1 376170181 BMMNZQUKVGLGAP-HNNXBMFYSA-N 300.410 0.873 30 50 DCEA Cc1nc(-c2cc(C#N)c(O)nc2C)n(C[C@@H]2COCCO2)n1 2356154199 MGOYBUGVTWMCHD-GFCCVEGCSA-N 315.333 0.950 30 50 DCEA Cc1cnccc1C(=O)N[C@@H]1CN(CC#N)C[C@@H]1n1ccnn1 685940887 YUZFTVVDISKKGD-KGLIPLIRSA-N 311.349 0.160 30 50 DCEA CCNC(=O)N1CC[C@H](NS(=O)(=O)c2cccnc2C#N)C1 277192113 OSFUDGONPWAAER-JTQLQIEISA-N 323.378 0.035 30 50 DCEA COc1cc(C(=O)OCCCC/N=C/NN)cc(OC)c1O 1307297615 FXFDDQGRRAATTO-UHFFFAOYSA-N 311.338 0.838 30 50 DCEA N#Cc1ncccc1S(=O)(=O)N[C@H]1Cc2ccccc2[C@@H]1O 373788922 UUWCWAXNNSBAKZ-WFASDCNBSA-N 315.354 0.890 30 50 DCEA CO[C@H]1COCC[C@@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1 1506416610 CUCAZTPXJLBDOL-JSGCOSHPSA-N 307.346 0.936 30 50 DCEA COC[C@@]1(C(N)=O)CCCN1C(=O)c1cccc(CC#N)c1 591664707 GENCVDWFRFVCHJ-MRXNPFEDSA-N 301.346 0.859 30 50 DCEA C#CCCC1(CCC(=O)NC2CCN(CC(=O)NC)CC2)N=N1 952880138 CZQXSHPXTVEUHJ-UHFFFAOYSA-N 319.409 0.669 30 50 DCEA C#CCCC1(CCC(=O)N2CCN(Cc3nc[nH]n3)CC2)N=N1 952880756 ITZMIERFBFQZGW-UHFFFAOYSA-N 315.381 0.805 30 50 DCEA Cn1c(CO)nnc1[C@H]1C[C@@H](NC(=O)c2ccc(C#N)nc2)C1 252527698 DEEJLGVWXHIRHA-KLPPZKSPSA-N 312.333 0.250 30 50 DCEA Cc1nn(CC(=O)Nc2[nH]cnc2C#N)c(=O)c2ccccc12 1875243047 NBDMKPWWPCNDKV-UHFFFAOYSA-N 308.301 0.938 30 50 DCEA Cc1nc2n(n1)C[C@H](N/C(O)=N/[C@H]1CCc3ncnn3C1)CC2 329300631 VRYIOTGXBFVLCS-WDEREUQCSA-N 316.369 0.011 30 50 DCEA N#CC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15 216386323 DLFHPYYYIIHRHQ-VTZAOAEWSA-N 304.309 0.542 30 50 DCEA CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(F)(F)CO)CC1 184822849 CUGKNDITEMHSMN-UHFFFAOYSA-N 322.356 0.481 30 50 DCEA CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc(C#N)cc1)C2 1704348882 OPMAEDJBGQDKLS-KGLIPLIRSA-N 321.402 0.509 30 50 DCEA CC(C)OC(=O)CCNC(=O)N1C[C@H](C)N(CC#N)[C@@H](C)C1 864095531 PPACTKOCWARTGO-STQMWFEESA-N 310.398 0.956 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc([N+](=O)[O-])cc1 291217 INOVENCOHBPRSS-LBPRGKRZSA-N 306.274 0.872 30 50 DCEA O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21 100002044 BMKPVDQDJQWBPD-UHFFFAOYSA-N 321.764 0.833 30 50 DCEA in-vivo CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCCNC2=O)o1 952984635 XOVDPJKFOJPMQZ-GFCCVEGCSA-N 304.346 0.801 30 50 DCEA CS(=O)(=O)O[C@H]1[C@H]2[C@H]3C[C@H]1[C@H]1C[C@@H]3[C@@H](OS(C)(=O)=O)[C@H]21 104291723 URPSAOJPGIYZCX-ORQQRMGGSA-N 322.404 0.208 30 50 DCEA C[C@@H](C#N)CN(C)[C@H](C)C(=O)N1CCN(c2ncccn2)CC1 248021834 RLOAJJFKPOIFJT-UONOGXRCSA-N 316.409 0.605 30 50 DCEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](O)C2 820505848 VMSGCPAVQDNRMS-GFCCVEGCSA-N 304.394 0.306 30 50 DCEA N#Cc1ccccc1N1CCN(C(=O)c2cnccn2)CC1=O 82116025 NVGRTYDCXQHSSB-UHFFFAOYSA-N 307.313 0.837 30 50 DCEA COc1c(C(=O)Nc2n[nH]c(C)c2C#N)cnc2c1cnn2C 357252838 GUAZHXDTEAEEEN-UHFFFAOYSA-N 311.305 1.132 30 50 DCEA N#Cc1ccc(N2CCN(c3cncc4ncnn34)CC2)nc1 272790325 BXLZACHCEYCSLU-UHFFFAOYSA-N 306.333 0.718 30 50 DCEA Cn1ccc(CC/N=C(/O)N2CC[C@@H](C(=O)N3CCCC3)C2)n1 329238864 PYOQKAYBEJLWIZ-CYBMUJFWSA-N 319.409 0.821 30 50 DCEA N#Cc1ccc(F)c(CS(=O)(=O)N2[C@H]3CC[C@H]2C(=O)NC3)c1 2325789104 OYTLEGITYSLFPW-AAEUAGOBSA-N 323.349 0.490 30 50 DCEA CNS(=O)(=O)[C@@H]1CCN(C(=O)c2cccc(CC#N)c2)C1 371004342 KKJVIJVSENSVAR-CYBMUJFWSA-N 307.375 0.516 30 50 DCEA O=C(CCCCCNC(=O)C(F)(F)F)ON1C(=O)CCC1=O 2387221 HROQVGGEVAAQOE-UHFFFAOYSA-N 324.255 0.833 30 50 DCEA in-vitro CS(=O)(=O)OC[C@@H]1[C@@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1CC2 101045808 MQLZRNXAMAPPFT-BJDJZHNGSA-N 324.420 0.767 30 50 DCEA C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3)n(C)c1=O 10336085 LBSVDRUKZJMZPL-SECBINFHSA-N 302.338 0.835 30 50 DCEA CN(CCCc1n[nH]c(N)c1C#N)CC(=O)Nc1nncs1 153292600 FCEYMZSKXNPYMG-UHFFFAOYSA-N 320.382 0.218 30 50 DCEA CS(=O)(=O)N1CCCC[C@@H]1CCNc1ncc(C#N)c(N)n1 826799186 FHCIMQSREHGCGA-LLVKDONJSA-N 324.410 0.547 30 50 DCEA Cc1ccc(C#N)cc1S(=O)(=O)NCCCN1CCNCC1 237795246 ZDPWASCBFAPJPZ-UHFFFAOYSA-N 322.434 0.440 30 50 DCEA CN(C[C@@H](O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 248026238 SIZYOFQJCNVJGH-UONOGXRCSA-N 324.402 0.417 30 50 DCEA CC(=O)N1CCOC[C@H]1C(=O)NCc1cc(C#N)ccc1F 121353338 MSPLWORIJQJGKM-AWEZNQCLSA-N 305.309 0.561 30 50 DCEA C[C@@H](CN1CCOCC1)N(C)S(=O)(=O)c1ccc(C#N)o1 287300487 JLWGMUKUNZKVRW-NSHDSACASA-N 313.379 0.492 30 50 DCEA CS(=O)(=O)O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@H]23 247540964 SEXBKQSVCJOHKI-OHUUWBQVSA-N 322.404 0.518 30 50 DCEA CCNC(=O)[C@]12CCOC[C@H]1CN(c1nccnc1C#N)C2 685940870 YILKHZHPZBRSEE-ABAIWWIYSA-N 301.350 0.327 30 50 DCEA OCC#Cc1csc(CN2C[C@@H]3COCC[C@]3(CO)C2)c1 1772708472 DDOAXEUWTFRCBN-GDBMZVCRSA-N 307.415 0.923 30 50 DCEA C=CCNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1 2855942 BFVBKQLNHSNWCC-CYBMUJFWSA-N 322.386 0.977 30 50 DCEA CCN(C[C@H](C)C#N)S(=O)(=O)N(C)C[C@H](C)C(=O)OC 225705947 WTNHCMXQVOAXIZ-MNOVXSKESA-N 305.400 0.454 30 50 DCEA Cn1ccc(CC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)n1 368345847 APRJFRITNVXNAH-CQSZACIVSA-N 311.345 0.909 30 50 DCEA N#C[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]5[C@H]42 247664404 VMXWMNBAHBHUAA-WWBZANSWSA-N 304.309 0.542 30 50 DCEA N#Cc1ccc(N2CCC(N3CCC[C@H]3C(N)=O)CC2)nc1N 594566265 JZJQOBAWAWSZQU-ZDUSSCGKSA-N 314.393 0.454 30 50 DCEA CCn1cnnc1CCNC(=O)c1ccc(C#CC(C)(C)O)o1 952976767 HTKKTFMBYDFQGN-UHFFFAOYSA-N 316.361 0.986 30 50 DCEA N#C[C@@H]1CCC[C@H](N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)C1 193003342 TUDXTJRJNZJNAY-OWCLPIDISA-N 320.437 0.591 30 50 DCEA C#CCOC[C@@H](O)CN1CCN(c2ccccc2OC)CC1 20707664 OMLBJVBQZUSBHJ-HNNXBMFYSA-N 304.390 0.828 30 50 DCEA C=CCN1CC[C@@H](N(C)S(=O)(=O)Cc2cc(C)on2)C1=O 281675679 XXJNUQGJCQFVNB-GFCCVEGCSA-N 313.379 0.532 30 50 DCEA N#Cc1cc(C(=O)N2CC[C@H](Nc3ccc4nccn4n3)C2)c[nH]1 354698880 FXVFRPJFAUIOOU-LBPRGKRZSA-N 321.344 1.256 30 50 DCEA C[C@@H]1CC(=O)NC[C@@H]1C(=O)N=c1nc[nH]n1-c1ccc(C#N)cc1 2325853814 COFKIHJVAKQGFQ-MFKMUULPSA-N 324.344 0.272 30 50 DCEA CCOC(=O)CN/C(O)=N/S(=O)(=O)c1ccc(C)cc1 71772670 QMMQYZVIGROHJP-UHFFFAOYSA-N 300.336 0.750 30 50 DCEA C#CCCCCC(=O)OCCOc1nn(C)c(N)c1C(=O)OC 585135902 HTZSLVQIVCDHDH-UHFFFAOYSA-N 323.349 0.905 30 50 DCEA COc1cc(C#N)ccc1S(=O)(=O)N[C@H]1C[C@H](C(=O)O)C1 581603056 INPIVQWPLJWGMQ-MGCOHNPYSA-N 310.331 0.708 30 50 DCEA N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1 13110453 NIOHELZQFBGCEO-UHFFFAOYSA-N 305.729 0.861 30 50 DCEA aggregator,biogenic,in-vitro C#CCCC1(CCC(=O)N[C@H](CO)[C@@H](O)c2ccccn2)N=N1 2325894597 BITKRGOIQGVEOD-HIFRSBDPSA-N 316.361 0.948 30 50 DCEA C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CC)n(C)c1=O 8725054 VDXMQCAYGSPMER-UHFFFAOYSA-N 316.365 0.689 30 50 DCEA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cc(C#N)oc1C 591664806 IKGFWLTVJSCQDR-OAHLLOKOSA-N 305.334 0.827 30 50 DCEA Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H](C)C[S@@](C)=O 168100449 HDAJKMCFXZUGRW-YPMLDQLKSA-N 300.405 0.912 30 50 DCEA N#CCCn1c(=O)c(C(=O)NCCCO)c(O)c2ccccc21 170624752 IWLNPOGGZFHWSH-UHFFFAOYSA-N 315.329 0.733 30 50 DCEA C#CCNC(=O)c1ccc(N2C[C@@H](C(N)=O)CC[C@H]2C)nc1 230480871 DYMWGCXTSXXTHT-YPMHNXCESA-N 300.362 0.535 30 50 DCEA N#C[C@H]1COCCN1C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 365842365 FSIBJSXXYOLXQB-NEPJUHHUSA-N 317.320 0.930 30 50 DCEA N#Cc1ccc(S(=O)(=O)N2CCN([C@H]3CCOC3)CC2)cc1 225466283 DWJUPSNBCQPSBB-AWEZNQCLSA-N 321.402 0.653 30 50 DCEA C#CCCC1(CCC(=O)N2CCC(O)(c3nn[nH]n3)CC2)N=N1 2325894862 UPHJFKQXYZIZAR-UHFFFAOYSA-N 317.353 0.365 30 50 DCEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)cc1 225428926 BWCOCXQIRSXSOK-RAIGVLPGSA-N 306.343 0.931 30 50 DCEA C[C@@]1(N/C(O)=N/CC2CCN(S(C)(=O)=O)CC2)CCOC1 328865692 NKYPFKIZSLZQDC-CYBMUJFWSA-N 319.427 0.341 30 50 DCEA C=CCN1CC[C@@H](N(C)S(=O)(=O)N(CC)CC2CC2)C1=O 331697565 VCJXLXQFZLMNBQ-CYBMUJFWSA-N 315.439 0.682 30 50 DCEA CC(C)(O)C#Cc1ccc(C(=O)NCC(=O)N2CCCC2)o1 952969560 OCGDMOGVDGDKEN-UHFFFAOYSA-N 304.346 0.754 30 50 DCEA CN(C)c1nc(N)nc(Cn2cc(C#N)c(=O)c3ccccc32)n1 170617974 SHCSXBDULBYIBQ-UHFFFAOYSA-N 321.344 0.755 30 50 DCEA CC(C)c1cc(C(=O)N2CCn3nc(C#N)cc3C2)nc(N)n1 1506410291 FIYXDNNSRUXIQX-UHFFFAOYSA-N 311.349 0.906 30 50 DCEA Cn1ccc(CC/N=C(/O)N2CC[C@H](C(=O)N3CCCC3)C2)n1 329238865 PYOQKAYBEJLWIZ-ZDUSSCGKSA-N 319.409 0.821 30 50 DCEA CC(C)c1nc([C@H]2CN(CC(=O)NCC#N)C[C@@H]2C2CC2)n[nH]1 1875366842 KVSUMLKQXADACP-OLZOCXBDSA-N 316.409 0.993 30 50 DCEA CNC(=O)c1ccc(C/N=C(/O)N2CC(O)(C3CC3)C2)cc1 329244927 QEMWEGWUXMFGNI-UHFFFAOYSA-N 303.362 0.917 30 50 DCEA CC1(C)OB(c2cnc(N3CCC(CO)CC3)nc2)OC1(C)C 203591883 NYJFWFRMNSUXNY-UHFFFAOYSA-N 319.214 0.985 30 50 DCEA CS(=O)(=O)OC[C@@H]1[C@@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1C2 100136246 APMIZYLSEZLHRJ-NAKRPEOUSA-N 310.393 0.377 30 50 DCEA C=CCO[C@@H]1CCN(C(=O)c2ccnc3c(C(N)=O)cnn23)C1 1116566999 ITNCGVLGBKUTQY-SNVBAGLBSA-N 315.333 0.245 30 50 DCEA CN1CC[C@@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@H]2C1 284887475 FILLTEPAKGFOBS-STQMWFEESA-N 322.390 0.047 30 50 DCEA Cc1nc(C(=O)N2CCN(C[C@@H](O)C3CC3)CC2)ccc1C#N 1615540164 DIVLVQSWGAUHSR-MRXNPFEDSA-N 314.389 0.790 30 50 DCEA C[S@@](=O)(=NS(=O)(=O)N(CC#N)CC#N)c1ccccc1 864095391 JLMQODVXLZIWCH-IBGZPJMESA-N 312.376 0.737 30 50 DCEA Cn1cnnc1C[C@@]1(O)CCCN(Cc2ccc(C#N)o2)C1 886089075 VJSWYFLJKRULOW-HNNXBMFYSA-N 301.350 0.849 30 50 DCEA C=C[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC 4032300 DSOPPEQNAATXBR-MRVPVSSYSA-N 310.379 0.736 30 50 DCEA C=CCNC(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2Cc1ccccn1 11821800 MLPNHGLVYJNCGG-QWHCGFSZSA-N 302.334 0.982 30 50 DCEA O=C(ON1C(=O)CCC1=O)c1ccc(N2C(=O)C=CC2=O)cc1 97950258 GSYZMVGSEGJHGT-UHFFFAOYSA-N 314.253 0.337 30 50 DCEA Cn1cnnc1S(=O)(=O)N1C[C@@H](C#N)[C@H](c2ccccc2)C1 601419169 HOSOEDDXXJSXFV-OLZOCXBDSA-N 317.374 0.743 30 50 DCEA CNC(=O)c1ccn([C@@H]2CCCN(c3cnc(C#N)cn3)C2)n1 275726630 UHXNADYGQJXMGJ-GFCCVEGCSA-N 311.349 0.746 30 50 DCEA N#Cc1cc(F)ccc1N1CCN([C@@]2(C(N)=O)CCOC2)CC1 886079435 ABODUAVKRAHWCC-INIZCTEOSA-N 318.352 0.464 30 50 DCEA COC(=O)C1(C(=O)OC)[C@H](c2ccccc2)[C@@]1(C#N)C(=O)OC 33612 YPHDYCJRZGXJRO-ABAIWWIYSA-N 317.297 0.799 30 50 DCEA N#C[C@H]1CN(C(=O)Cc2ccc3c(c2)NC(=O)C3)CCN1C1CC1 371715134 ITKVHRCCSMYBHM-HNNXBMFYSA-N 324.384 0.922 30 50 DCEA Cc1nc(C(=O)N2CCN(C[C@H](O)C3CC3)CC2)ccc1C#N 1615540163 DIVLVQSWGAUHSR-INIZCTEOSA-N 314.389 0.790 30 50 DCEA C=CCS(=O)(=O)N[C@H]1CC(=O)N(CCc2ccccc2)C1 15075592 GGFHUOWSUPPTHY-AWEZNQCLSA-N 308.403 0.935 30 50 DCEA CN(C)[C@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1O 826791780 JJXVGQWRBDVLJX-KBPBESRZSA-N 309.391 0.244 30 50 DCEA Cc1nc2ncnn2c(C)c1CCC(=O)Nc1[nH]cnc1C#N 1875250073 VULBUORZJXDCDE-UHFFFAOYSA-N 310.321 0.907 30 50 DCEA N#CC1(C(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)CC=CC1 1875403029 PBSYJLRDMMDXEI-MGPQQGTHSA-N 300.362 0.999 30 50 DCEA C=C[C@H]1CCN(C(=O)c2cn(CCCc3nc(=O)o[nH]3)nn2)C1 2325822201 JHHXGVIZXOJOBN-JTQLQIEISA-N 318.337 0.235 30 50 DCEA CS(=O)(=O)O[C@@H]1[C@H]2C[C@H]3[C@@H]4C[C@@H]2[C@@H]([C@H]31)[C@@H]4OS(C)(=O)=O 101049503 URPSAOJPGIYZCX-FAPMSFOXSA-N 322.404 0.208 30 50 DCEA CCOCCN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@H]1C 252321638 UJQMQQZEGSSWRO-PBHICJAKSA-N 322.453 0.837 30 50 DCEA CN1CCO[C@@H](CNC(=O)C#CC(C)(C)C)[C@@H]1c1cncn1C 952853066 YSHDHVGJOYGYTQ-HOCLYGCPSA-N 318.421 0.958 30 50 DCEA C#CCCC1(CCNC(=O)c2n[nH]c3c2CC[C@@H](N)C3)N=N1 2325900675 FONVJPZBMBVFTD-SNVBAGLBSA-N 300.366 0.921 30 50 DCEA N#Cc1cccc(C(=O)N2CCC[C@](O)(Cn3ccnn3)C2)c1 284747330 XEBKJMCRABNIDF-MRXNPFEDSA-N 311.345 0.817 30 50 DCEA N#Cc1cccc(OCCN2CC[C@@](O)(Cn3ccnn3)C2)c1 585803687 WNBODCAXZFUMOF-INIZCTEOSA-N 313.361 0.666 30 50 DCEA N#Cc1ccncc1N1CCN([C@]2(C(=O)O)CCOC2)CC1 886095344 SLECUEUJDUFFOH-OAHLLOKOSA-N 302.334 0.319 30 50 DCEA CCOC(=O)c1c([C@H](C#N)C(N)=O)c2ccccc2n(C)c1=O 299738281 QPKSIQXGDCOXRF-JTQLQIEISA-N 313.313 0.808 30 50 DCEA CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cccc(C#N)c2)C1 1775988349 OUSXPEFMAKDTTI-CQSZACIVSA-N 309.391 0.245 30 50 DCEA C=CCN1C[C@@H](C(=O)N2CCOC3(CCNCC3)C2)CC1=O 952961118 LSNFVRCDAYUFNE-ZDUSSCGKSA-N 307.394 0.002 30 50 DCEA Cn1ccnc(N2CCC[C@H](Nc3cnc(C#N)cn3)C2)c1=O 275504082 CRDXHCHHTWMLGR-NSHDSACASA-N 311.349 0.523 30 50 DCEA CO[C@@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H]1c1cn(C)nn1 886075336 JEUKRLMCTKWDPB-WCQYABFASA-N 303.366 0.840 30 50 DCEA CS(=O)(=O)N1CCCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1 253419896 SXISYQQAPHUNFE-UHFFFAOYSA-N 324.362 0.938 30 50 DCEA Cc1noc(C/N=C(/O)N2CC[C@@H](C(=O)N3CCCC3)C2)n1 329240865 RHYQKHGGKWYTID-LLVKDONJSA-N 307.354 0.736 30 50 DCEA CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3cccc(C#N)n3)C2)C1 685941054 PDZTUPYWPXBORP-LLVKDONJSA-N 313.361 0.079 30 50 DCEA CN(C)CCN1C[C@H](C(=O)NCc2ccc(C#N)cc2)CC1=O 95360365 AAQNUOJWMRMGLE-OAHLLOKOSA-N 314.389 0.585 30 50 DCEA C=C[C@H](O)C(=O)N1CC(C)(c2nnc(-c3ccccn3)o2)C1 1775960423 KORJOYSCKMOOQT-NSHDSACASA-N 300.318 0.778 30 50 DCEA N#Cc1cccc(C[C@@H](N)C(=O)NCC2(C(=O)O)CCC2)c1 2325852083 SAJSXCLCAIHHJO-CYBMUJFWSA-N 301.346 0.799 30 50 DCEA C=CCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H](Oc2cccnc2)C1 246511522 FJMBMLNSYOPDOJ-TZMCWYRMSA-N 318.377 0.935 30 50 DCEA C=C(C)CN1CCN(Cc2cc(O)n3nc(C)nc3n2)CC1 1506403550 MZNQCRSTFDJCAS-UHFFFAOYSA-N 302.382 0.832 30 50 DCEA [O-][N+]1=C2CCC/C(=N\O)[C@]2(O)[C@H]2CCCC[C@]21N1CCOCC1 19322540 RVDDMZVJRQNLED-SSKVVSEISA-N 323.393 0.915 30 50 DCEA CNC(=O)[C@@H]1CN(CC(=O)N(C)C2(C#N)CCCCC2)CCO1 184082262 NTVZDXIGDQKDPV-ZDUSSCGKSA-N 322.409 0.118 30 50 DCEA C=CCn1cc(CN2CCC3(CC2)CNC(=O)CCO3)cn1 1857740108 IHPOODVLUGSTCP-UHFFFAOYSA-N 304.394 0.940 30 50 DCEA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cc(C#N)ccn1 591675327 IUVIWFUCLIUYEE-HNNXBMFYSA-N 302.334 0.320 30 50 DCEA N#Cc1cccc(N2CC[C@]3(CCCN(CCO)C3=O)C2)n1 92046765 MYUHVNIMLSHXHF-MRXNPFEDSA-N 300.362 0.764 30 50 DCEA Cc1cc(C)c(C#N)c(N[C@@H]2C[C@H]3C(=O)N(C)CC(=O)N3C2)n1 826758592 HAVZGVBOSYYERO-YPMHNXCESA-N 313.361 0.424 30 50 DCEA Cc1cc(C[C@@H]2CN(C(=O)c3ccc(C#N)nc3)C[C@@H]2O)n[nH]1 1704338848 HOPYFIGLYLAUGS-DOMZBBRYSA-N 311.345 0.660 30 50 DCEA Cc1nnc2n1CCN(C1CN(/C(O)=N/Cc3ccco3)C1)C2 328630537 JMJLPJPSMUGFID-UHFFFAOYSA-N 316.365 0.794 30 50 DCEA Cn1nnc2cc(C(=O)O)cc(B3OC(C)(C)C(C)(C)O3)c21 170008462 OHZILVAZQGJJFH-UHFFFAOYSA-N 303.127 0.966 30 50 DCEA C#C[C@@H]1COCCN1C(=O)CN1C(=O)COc2ccccc21 491784346 PKFCTSLEPJQFSU-GFCCVEGCSA-N 300.314 0.273 30 50 DCEA CN(CC(N)=O)C[C@@H]1CN(C(=O)C2(C#N)CCCCC2)CCO1 372546448 RRNNGSYNKPMUBN-CYBMUJFWSA-N 322.409 0.105 30 50 DCEA COCC(=O)N1CCN(/C(O)=N/Cc2cccc(OC)n2)CC1 330482817 SOBYLZVDAMSBLW-UHFFFAOYSA-N 322.365 0.295 30 50 DCEA Cn1ncc2c(N3CCC(=NN=c4cncc[nH]4)CC3)ncnc21 2325741786 VLDDUDRYUZUYKB-UHFFFAOYSA-N 323.364 0.644 30 50 DCEA CO[C@@H]1C[C@H](CNc2nccnc2C#N)N(c2ccncn2)C1 952887678 VKXKVJCOSDZVRD-VXGBXAGGSA-N 311.349 0.844 30 50 DCEA Cn1nccc1[C@H]1[C@H](Nc2cnc(C#N)cn2)CC(=O)N1C1CC1 285076819 XWHRSVCUKYYCTA-MLGOLLRUSA-N 323.360 0.998 30 50 DCEA C[C@H](/C(O)=N/Cc1nc(C(F)(F)F)n[nH]1)N1CCN(C)CC1 330147840 IZDXNDIDGZKXOC-MRVPVSSYSA-N 320.319 0.916 30 50 DCEA CC(=O)NCCCC(=O)NS(=O)(=O)c1cc(C#N)ccc1C 170627076 XWJKNAXPAQFZJC-UHFFFAOYSA-N 323.374 0.588 30 50 DCEA CC(C)N(C)CC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C 163526342 NTAZNXDJRQWJLV-ZDUSSCGKSA-N 316.409 0.726 30 50 DCEA C#CCCC1(CCC(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)N=N1 2325894607 BNSWSWWCYNXGJW-NSHDSACASA-N 320.349 0.232 30 50 DCEA CNc1nc(C)cc(C(=O)N2CCN(C3CC3)[C@H](C#N)C2)n1 376738447 YBHHERVXWLNOEM-GFCCVEGCSA-N 300.366 0.639 30 50 DCEA C#CCCC1(CCNC(=O)c2cn3ccn(C)c(=O)c3n2)N=N1 2325901009 QJPIPUJAZMXIOK-UHFFFAOYSA-N 312.333 0.728 30 50 DCEA C=CCNC(=O)NC(=O)[C@@H](C)SCCN1CCOCC1 342213058 VLTIMNLIANFMBD-LLVKDONJSA-N 301.412 0.452 30 50 DCEA CN1NN=C2C1=NCC[C@H]2C(=O)NC1(c2cccc(C#N)c2)CC1 408522075 CNHBQJINVAXXRT-CYBMUJFWSA-N 322.372 0.888 30 50 DCEA CCOCCN1CCN(CC(=O)NC2(C#N)CCCC2)C[C@H]1C 242147450 WRXYWEBDDLPHIX-OAHLLOKOSA-N 322.453 0.982 30 50 DCEA CNC(=O)C[C@@]1(O)CCCN(C(=O)c2ccc(F)c(C#N)c2)C1 591671231 QHAYWJBILNNLKC-INIZCTEOSA-N 319.336 0.801 30 50 DCEA CN(CCC#N)C(=O)CCN[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 591664008 GUNZFRHENJVEID-ZNMIVQPWSA-N 308.426 0.326 30 50 DCEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)Nc2ccn(C)n2)cnn1C 328614508 AGMCBHCSCFOUOZ-WCQYABFASA-N 304.354 1.318 30 50 DCEA C[C@H](/N=C(/O)N1CCC(Cn2cncn2)CC1)C(=O)N(C)C 331101716 DLNKRWVDUNOMGB-NSHDSACASA-N 308.386 0.381 30 50 DCEA CCn1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)C#CC1CC1 849366558 KNSWSCHWBDYWIS-MLGOLLRUSA-N 300.362 0.752 30 50 DCEA C#CCCC1(CCNC(=O)[C@@H]2CCn3c(O)nnc3C2)N=N1 2325900410 XQVXSENQJOHFBP-SNVBAGLBSA-N 302.338 0.628 30 50 DCEA Cn1c(N2CCO[C@H](c3ccco3)C2)c(C#N)c(=O)n(C)c1=O 133452283 WSOXZGYDDHMCJG-LBPRGKRZSA-N 316.317 0.127 30 50 DCEA CNc1cc(N2CCC[C@H]2CN=c2cc[nH]c(C#N)n2)ncn1 576437268 PYRLSNHPBCRBAY-NSHDSACASA-N 310.365 0.683 30 50 DCEA C[C@H](C/N=C(/O)N1[C@H]2CC[C@H]1[C@@H](CO)C2)CN1CCOCC1 329667873 QSFMQZNBYUVAOK-KBXIAJHMSA-N 311.426 0.714 30 50 DCEA C[C@@H](CNC(=O)c1cc(C#N)c[nH]1)N(C)C(=O)c1cc(C#N)c[nH]1 225449572 UAQLDVCBDXKEFT-JTQLQIEISA-N 324.344 0.977 30 50 DCEA CCN(C(=O)C1=CC(=O)CC(C)(C)O1)[C@H]1CCS(=O)(=O)C1 67605559 HJOBEUABLHJINI-JTQLQIEISA-N 315.391 0.674 30 50 DCEA CN1CC(=O)OB(c2ccc(Br)cc2)OC(=O)C1 169810493 ZKMPNCNELZIKDC-UHFFFAOYSA-N 311.928 0.176 30 50 DCEA in-vitro C#Cc1cncc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 225501627 INHAXXUPIFCAOD-UHFFFAOYSA-N 312.329 0.962 30 50 DCEA CCc1cc(C#N)ccc1NC(=O)N1CCO[C@@H](C(N)=O)C1 95523229 XJNUITLFVYCDJR-CYBMUJFWSA-N 302.334 0.839 30 50 DCEA 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Cc1c(CN[C@@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc(C#N)n1C 252670527 KWSQQCGQGZLTAW-IAQYHMDHSA-N 324.450 0.965 30 50 DCEA N#Cc1ccc(N2CCOC[C@@](O)(CN3CCCC3)C2)nc1 77408305 GIVXDDCPEWSRNG-MRXNPFEDSA-N 302.378 0.617 30 50 DCEA Cc1cccc(NN=C(C(=O)N2CCN(C)CC2)C(N)=S)c1 254761434 ZCZMBTNEZSBNLP-UHFFFAOYSA-N 319.434 0.823 30 50 DCEA C=CCn1c(=N)c(C(=O)NC)cc2c(=O)n3cccc(C)c3nc21 100627442 YICAOAUPPBJQBF-UHFFFAOYSA-N 323.356 0.983 30 50 DCEA Cc1cc(N2CCC[C@@H](/N=C(/O)Nc3cccnn3)C2)n(C)n1 328587552 AUPZCSKOVLZGMY-GFCCVEGCSA-N 315.381 1.513 30 50 DCEA C[C@H]1C(=O)NCCCN1CC(=O)NCc1cccc(C#N)c1 364539302 CBIUFDPKEFNEON-LBPRGKRZSA-N 300.362 0.385 30 50 DCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(C)o1 4653863 BBIZVQGBQPEDEE-LZYBPNLTSA-N 309.322 0.808 30 50 DCEA CC1(C)Cc2nc(N3CCN(CCO)CC3)c(C#N)cc2CO1 20573544 UKPUNXSQEISOLX-UHFFFAOYSA-N 316.405 0.919 30 50 DCEA COc1cc(N=C(O)N2CCC[C@H]2c2nncn2C)ncn1 329435465 IVEQSQWLUNYBNM-VIFPVBQESA-N 303.326 0.996 30 50 DCEA N#Cc1ccc(NCC(=O)N2CCC(O)(C(=N)O)CC2)cc1 330595726 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ZSCVFMYKJNBBKT-ZDUSSCGKSA-N 316.361 0.789 30 50 DCEA C=CCNC(=O)NC(=O)[C@H](C)N1CC[C@H](Oc2cccnc2)C1 152211316 FJMBMLNSYOPDOJ-JSGCOSHPSA-N 318.377 0.935 30 50 DCEA C=CCNC(=O)CNC(=O)c1ccc2c(c1)CCC(=O)N2C 181699716 DLYYMWHHNKHBIT-UHFFFAOYSA-N 301.346 0.628 30 50 DCEA N#Cc1ncn(CC(=O)N[C@@H]2COc3ccc(F)cc3C2)n1 426356610 LPHAIOHLGOZPQD-NSHDSACASA-N 301.281 0.409 30 50 DCEA CC#CC(=O)NC[C@]1(CO)COCCN1Cc1ccccc1 856078340 OKHRFMVMCAYRPJ-KRWDZBQOSA-N 302.374 0.389 30 50 DCEA CC(=O)N1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1 100397246 RFAYCFCZTPQNOL-UHFFFAOYSA-N 321.421 0.582 30 50 DCEA CC(C)(/C(O)=N/CCN1C(=O)CCCC1=O)N1CCOCC1 328706653 ZEBDFXBSYGRMES-UHFFFAOYSA-N 311.382 0.593 30 50 DCEA N#Cc1ncn(CC(=O)N2CC[C@@H](n3ncc4ccccc43)C2)n1 329718696 ZFHKCUPKLWHKLF-CYBMUJFWSA-N 321.344 0.973 30 50 DCEA C#CCOC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 20707426 HOEOERFJXLWVPO-MRXNPFEDSA-N 304.390 0.828 30 50 DCEA COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC(=O)O)ccc1O 34957 NBEPJOSSISDUCN-ZDUSSCGKSA-N 321.285 0.770 30 50 DCEA biogenic C#CCCC1(CCNC(=O)Cn2nc3ccccn3c2=O)N=N1 2325887151 WHTSNYUOJWRVTG-UHFFFAOYSA-N 312.333 0.578 30 50 DCEA Cn1c(N/N=C/c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O 6234737 XXCBVIXRLVCKDD-VIZOYTHASA-N 302.290 0.259 30 50 DCEA C/N=C(/O)CN1CCN(C(=O)c2ccc3cc[nH]c3n2)CC1 329268510 GMOIERUWBKWACQ-UHFFFAOYSA-N 301.350 0.907 30 50 DCEA CN1CC[C@H]2OCCN(S(=O)(=O)c3cccnc3C#N)[C@H]2C1 284887469 FILLTEPAKGFOBS-QWHCGFSZSA-N 322.390 0.047 30 50 DCEA Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)cc1 113329150 FGJZRMSVFCYGGE-UMSGYPCISA-N 300.332 0.227 30 50 DCEA NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1 2481928 BTRGJZRJCZALBV-UHFFFAOYSA-N 308.319 0.494 30 50 DCEA CC(C)(O)C#Cc1ccc(-c2cn(C[C@H](O)CO)nn2)s1 91974223 YDNVCVRPVWGDFW-JTQLQIEISA-N 307.375 0.482 30 50 DCEA CN1CC[C@H]2OCCN(S(=O)(=O)c3cncc(C#N)c3)[C@@H]2C1 289450403 AJHDNUILQODCMU-ZIAGYGMSSA-N 322.390 0.047 30 50 DCEA Cc1nc(C)c(/C(O)=N/[C@H]2COC[C@H]2n2ccnn2)nc1C 329107023 FENICUOCMNVKQZ-NWDGAFQWSA-N 302.338 0.938 30 50 DCEA CC(C)c1ccc(C#N)c(N[C@H]2C[C@H]3C(=O)NCC(=O)N3C2)n1 826786555 MNBCAVIDKVJAKQ-AAEUAGOBSA-N 313.361 0.588 30 50 DCEA CN(C)CCO[C@H]1COCC[C@@H]1NC(=O)c1cc(C#N)c[nH]1 1565509689 ZBPYDQZEEHRYJN-JSGCOSHPSA-N 306.366 0.352 30 50 DCEA CN(C)[C@H]1C[C@@H](C(=O)NCC#N)CN(C(=O)OC(C)(C)C)C1 1775998728 HJIROGLODREEFS-NEPJUHHUSA-N 310.398 0.813 30 50 DCEA N=C(O)CN1C[C@@H](F)C[C@H]1C/N=C(/O)CN1CCOCC1 328603472 GCYWEMHCQFOFAL-QWRGUYRKSA-N 302.350 0.223 30 50 DCEA COc1ccc(N=C(O)N2CCc3c(ncn(C)c3=O)C2)cn1 328622929 IUACIUVBEUIQDR-UHFFFAOYSA-N 315.333 0.788 30 50 DCEA N#Cc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)O3)cc1 780935703 JUNQBWJZIAONJC-UHFFFAOYSA-N 321.358 0.821 30 50 DCEA C=C(C)CN(CC)C(=O)[C@H](C)N1CCC([C@@H](O)C(N)=O)CC1 299749953 MFFXKKIGXDRBNW-GXTWGEPZSA-N 311.426 0.358 30 50 DCEA Cc1cc(S(N)(=O)=O)ccc1CNc1nccnc1C#N 253431107 ZISSZHLKMLQVPC-UHFFFAOYSA-N 303.347 0.916 30 50 DCEA COc1ccc(CN2CC[C@H](Nc3cc(C#N)cnn3)C2=O)cc1 596129236 RLQIPCVJDVSLHL-HNNXBMFYSA-N 323.356 1.570 30 50 DCEA N#Cc1cnc(N2CCN3CCOC[C@]3(CO)C2)c(Cl)c1 952992110 ASEBJCDITSNJHE-CQSZACIVSA-N 308.769 0.490 30 50 DCEA O=C(NCc1cccc(S(=O)(=O)C(F)(F)F)c1)[C@H]1CO1 1875372572 IQNDXSBEJZYQBA-SECBINFHSA-N 309.265 0.995 30 50 DCEA C#CCCC1(CCNC(=O)[C@@]23C[C@H]4C[C@@H](C(=O)N2)[C@H]3C4)N=N1 2325891691 WELWVEWXDDQGID-LGSVPQMISA-N 300.362 0.983 30 50 DCEA OCC#Cc1ccc(CN2C[C@H]3C[C@H](O)[C@H](O)C[C@H]3C2)cc1 215475936 VCFPMETYJAPNSJ-FZDBZEDMSA-N 301.386 0.594 30 50 DCEA Cn1cnnc1[C@@H]1CN(/C(O)=N/C[C@H]2CCCS2)CCO1 328623138 IXHRDSGPAAPXJL-MNOVXSKESA-N 311.411 0.998 30 50 DCEA CN1C(=O)CC[C@@H]1C(=O)N1CCN(c2ccc(C#N)nc2)CC1 374903958 RMMGVRPIRDULPU-CQSZACIVSA-N 313.361 0.223 30 50 DCEA N#Cc1ccc(CNC(=O)NC[C@@H](O)CN2CCCC2)cc1 534667077 GFYXYZBOYICVTD-OAHLLOKOSA-N 302.378 0.814 30 50 DCEA C#CCCC1(CCC(=O)N2CCO[C@@H](CNC(C)=O)C2)N=N1 952880299 FKEQNCTXCLBOOO-ZDUSSCGKSA-N 306.366 0.706 30 50 DCEA N#Cc1cccc(S(=O)(=O)N2CCSC[C@@H]2CO)c1F 1616033667 AEEISICUFGFIMM-JTQLQIEISA-N 316.379 0.796 30 50 DCEA CNS(=O)(=O)[C@H]1CCN(CCOc2ccccc2C#N)C1 155686370 SQFORUQFXZERAG-ZDUSSCGKSA-N 309.391 0.561 30 50 DCEA N#Cc1ccc(NC(=O)NCCN2CCC[C@H](C(N)=O)C2)cn1 299788265 WGMBFZYZWWJSEF-NSHDSACASA-N 316.365 0.272 30 50 DCEA O=C(CN1C(=O)[C@H]2CC/C(=N/O)C[C@H]2C1=O)N1CCCCC1 5044426 NCIFQZLNBUUIQJ-ADINIEGLSA-N 307.350 0.614 30 50 DCEA COCCS(=O)(=O)N1CC[C@@H](n2ccc(N=C(C)O)n2)C1 328612007 NHXPLUVXUNNZMJ-LLVKDONJSA-N 316.383 0.714 30 50 DCEA CS(=O)(=O)O[C@@H]1C[C@@H]2CC[C@@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@@H]23 247489622 BAXUBUJUXYCPRH-RRZJSNMYSA-N 324.420 0.742 30 50 DCEA CCS(=O)(=O)N1CCC[C@@H](C(=O)NCC2(C#N)CCC2)C1 332469863 LWCHKMYHSXEXHP-GFCCVEGCSA-N 313.423 0.858 30 50 DCEA COc1ccc(OCCNC(=O)NCC#CCN(C)C)cc1 1615001862 CYNARYFJMHRMGZ-UHFFFAOYSA-N 305.378 0.938 30 50 DCEA CN1CCN([C@@H]2CCN(c3cc(C#N)ccn3)C[C@H]2O)CC1 71760083 FTJJHJMQLPSTDN-HUUCEWRRSA-N 301.394 0.140 30 50 DCEA CC(=O)N[C@@H]1CO[S@@](=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 71771038 KBPNAVLHNBFLOK-HZNYWTHISA-N 300.292 0.766 30 50 DCEA C#C[C@H](C)NC(=O)NC1CCN(c2nccn(CC)c2=O)CC1 241719891 QQNKKGSVRKUJJR-LBPRGKRZSA-N 317.393 0.553 30 50 DCEA N#CC1(CS(=O)(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)CC1 888099097 RQAFWWWZOSBAKL-GHMZBOCLSA-N 300.380 0.140 30 50 DCEA N#Cc1cccc(CS(=O)(=O)N2CC[C@H](n3cncn3)C2)c1 253427953 BKMLZLONALMEJE-AWEZNQCLSA-N 317.374 0.927 30 50 DCEA C[C@@H]1CN(c2ccnc(C#N)c2)C[C@H]1C(=O)N1CCOCC1 284653928 PBMNVNLPVMTBBT-IUODEOHRSA-N 300.362 0.884 30 50 DCEA Cc1c([C@H]2[C@H](Nc3cnc(C#N)cn3)CC(=O)N2C)cnn1C 328611846 MWOPEUZUBFEWTK-DOMZBBRYSA-N 311.349 0.774 30 50 DCEA N#CCCCS(=O)(=O)NC1CN(c2nc3ccccc3[nH]2)C1 1775989650 DNKIGPAZEJADFB-UHFFFAOYSA-N 319.390 0.975 30 50 DCEA CO[C@@H]1CC[C@H]1CC(=O)N(C)CCCc1[nH][nH]c(=N)c1C#N 2325849620 VPCTZECZEZFDRV-GXFFZTMASA-N 305.382 0.900 30 50 DCEA C/N=C(/O)c1cncc(/C=C/C(=O)N2CC[C@H](C(=O)O)C2)c1 328590439 RSZVCCKKCNDYMO-VUDBWIFFSA-N 303.318 0.962 30 50 DCEA CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N 43207516 VQKSCYBKUIDZEI-STQMWFEESA-N 324.400 0.830 30 50 DCEA CN(CCO)C[C@@H]1CN(C(=O)c2ccccc2C#N)C[C@@H]1CO 91391394 OVQPPEGTLKPJNR-HUUCEWRRSA-N 317.389 0.163 30 50 DCEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccc(C#N)n1C)C2 952851077 SWXIQNVMWAKNAX-BZNIZROVSA-N 316.361 0.121 30 50 DCEA C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 119512 RPEHFRKRLKPJSQ-UHFFFAOYSA-N 303.366 0.610 30 50 DCEA biogenic N#Cc1ccc(N2CCC[C@](O)(C(=O)N3CCCC3)C2)nc1 344245616 GLJHCMOEWDOFGE-MRXNPFEDSA-N 300.362 0.907 30 50 DCEA N#Cc1nccnc1N1CCC[C@](O)(C(=O)N2CCCC2)C1 408036904 WVBUDUHLUJEISA-OAHLLOKOSA-N 301.350 0.302 30 50 DCEA COCCN(C)S(=O)(=O)c1ccc(C#N)cc1NCCO 1615046569 KSXKVQJQILGRBL-UHFFFAOYSA-N 313.379 0.229 30 50 DCEA CCn1cc([C@H]2CN(S(=O)(=O)CC3(C#N)CC3)CCO2)cn1 189223179 FGHGNOJQGJOOCF-CYBMUJFWSA-N 324.406 0.910 30 50 DCEA CC(C)(O)CNC(=O)[C@@H]1CCC(=O)N1Cc1cccc(C#N)c1 364991556 RARPLKONYCQJHU-AWEZNQCLSA-N 315.373 0.936 30 50 DCEA COCCN1CCC(CN(C)c2nc(=N)c(C#N)c[nH]2)CC1 670458005 JGKPSHRKIOLRFO-UHFFFAOYSA-N 304.398 0.555 30 50 DCEA N#Cc1cc(F)cc(CN2CCS(=O)(=O)C[C@H]2C(=O)O)c1 2325765163 LLAYJHIVCRZUGX-LBPRGKRZSA-N 312.322 0.381 30 50 DCEA N#Cc1ccc(N2CCC([C@]3(O)C[C@@H](C(=O)O)C3)CC2)nn1 2325821643 GMMLQOMEDQIMLA-AVCCJPFPSA-N 302.334 0.790 30 50 DCEA COC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccccc1C#N)C2 2356150283 VDSVSJYLGIPWEE-ZFWWWQNUSA-N 322.386 0.842 30 50 DCEA CN1CC[C@H](O)[C@@]2(CCCN(c3ncnc(N)c3C#N)C2)C1 2356157629 OMWUXERSGWHIML-WFASDCNBSA-N 302.382 0.213 30 50 DCEA CS(=O)(=O)OC[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1COS(C)(=O)=O 101045805 MQLZRNXAMAPPFT-FIQHERPVSA-N 324.420 0.767 30 50 DCEA C=CCO[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 25560377 FZUCCEUXHRAFLK-XJFOESAGSA-N 316.306 0.340 30 50 DCEA O=C1C[C@H](/N=C(/O)N2CCC[C@H]2Cn2ccnn2)CN1C1CC1 329053851 LOVFFZLOEIVZKO-AAEUAGOBSA-N 318.381 0.420 30 50 DCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@@H]2CC(=O)O)o1 72139139 FGDILEYBJMEXHF-NSHDSACASA-N 321.329 0.718 30 50 DCEA N#Cc1ncn(CCNS(=O)(=O)c2ccccc2)c1C#N 180419132 MZHBAGZQMAYZJJ-UHFFFAOYSA-N 301.331 0.605 30 50 DCEA N#Cc1cc(F)ccc1CN1CC[C@@](O)(Cn2ccnn2)C1 794324139 XVZDMUYGZYJOSD-HNNXBMFYSA-N 301.325 0.926 30 50 DCEA COC[C@@]1(C(N)=O)CCCN1C(=O)Cc1ccc(C#N)cc1 591663025 JNYJSZVNGBGTJS-MRXNPFEDSA-N 301.346 0.594 30 50 DCEA CC[C@@H]1CN(C(=O)c2cc(C#N)ccn2)C[C@@H](C)S1(=O)=O 288605682 IJBWDJSTIDMTDF-ZYHUDNBSSA-N 307.375 0.991 30 50 DCEA CO[C@@H]1CN(c2ccnc(NCC3(C#N)CC3)n2)C[C@@H]1N(C)C 1875398228 HVXKXDPULRITOI-QWHCGFSZSA-N 316.409 0.957 30 50 DCEA C=C(C)CS(=O)(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O 189668391 AMOIKEXKOBKSSY-LLVKDONJSA-N 312.395 0.411 30 50 DCEA C#CCCC1(CCNC(=O)CN(C)Cc2nnc(C)n2C)N=N1 2325890959 IDPWEZZCMXXOEG-UHFFFAOYSA-N 317.397 0.637 30 50 DCEA C=CC[C@]1(CO)CCCN(C(=O)Cc2cc(=O)[nH]c(N)n2)C1 91908038 UAWJHKWWDVRAPW-HNNXBMFYSA-N 306.366 0.072 30 50 DCEA CCC(COC[C@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1 95803253 QECCQGLIYMMHCR-MCIONIFRSA-N 302.367 0.629 30 50 DCEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)C2(CO)CC2)cc1 219842608 PCFIWOFAFMRUJZ-HUUCEWRRSA-N 316.357 0.983 30 50 DCEA O/C(=N/C[C@H]1COCCO1)N1CCN(CC(F)(F)F)CC1 328801799 JLMKZHAJFVUOIJ-JTQLQIEISA-N 311.304 0.496 30 50 DCEA CCN1CCC(/N=C(/O)CN2CCO[C@@]3(CCOC3)C2)CC1 329887054 WYKHDWSIUUCNHF-INIZCTEOSA-N 311.426 0.919 30 50 DCEA N#Cc1cc([N+](=O)[O-])ccc1N1CCN2CCOC[C@@]2(CO)C1 952992909 LKVZEPDNDGARNR-HNNXBMFYSA-N 318.333 0.350 30 50 DCEA C=CCN1C[C@H](C(=O)Nc2nnc(CCN(C)C)s2)CC1=O 1529158764 LATUJFLHTZYGHI-SNVBAGLBSA-N 323.422 0.615 30 50 DCEA C#CCCC1(CCNC(=O)c2cnc(N3CCNCC3)o2)N=N1 2325901153 VXNJJAKWDNVSKQ-UHFFFAOYSA-N 316.365 0.780 30 50 DCEA CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1 95108947 MPKSAVNCYXNVRH-UHFFFAOYSA-N 300.358 0.950 30 50 DCEA CC/N=C(/O)CN(Cc1cn2c(n1)CCCC2)S(C)(=O)=O 328631295 QUOGLSQFEJJJNG-UHFFFAOYSA-N 314.411 0.957 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1 253471737 YHVWQTYTLDMTPJ-CQSZACIVSA-N 321.329 0.686 30 50 DCEA CCS(=O)(=O)CCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1 5008620 MWOXYVNPIMRFCA-UHFFFAOYSA-N 323.348 0.735 30 50 DCEA CS(=O)(=O)N[C@H]1CCN(c2c(F)cc(C#N)cc2F)C1 408466120 IKMOPQVZAYRDRH-VIFPVBQESA-N 301.318 0.964 30 50 DCEA C=CC[C@]1(CO)CCCN(CCCS(=O)(=O)N(C)C)C1 91461596 CIGIOVOVWRQRSA-AWEZNQCLSA-N 304.456 0.919 30 50 DCEA CN1CC(=O)OB(c2sccc2Br)OC(=O)C1 170164921 ZKEIVLFVJVCTDQ-UHFFFAOYSA-N 317.957 0.238 30 50 DCEA CN1CCN(/C(O)=N/CCn2cccn2)C[C@H]1c1nccn1C 328640136 XEDYVLFFFZKBIX-ZDUSSCGKSA-N 317.397 0.519 30 50 DCEA CNC(=O)CN1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 365897819 YVBPEYWJFRJELE-UHFFFAOYSA-N 317.349 0.725 30 50 DCEA CN1CCC(N(CCO)C(=O)CNc2ccc(C#N)cc2)CC1 585127343 XUJIQTHELJZCQL-UHFFFAOYSA-N 316.405 0.885 30 50 DCEA CC1CC(C#N)(C(=O)NC[C@]2(CO)COCC3(CCC3)N2C)C1 600231213 HEFHYLBDJZESDQ-PGEKIEPBSA-N 321.421 0.658 30 50 DCEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(CC#N)CC3)nn(C)c21 1875301242 GYZRDGYXQUSPII-NEPJUHHUSA-N 317.393 0.724 30 50 DCEA CSC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)o1)C(=O)O 1506410541 VJZHJVSGCBIZEJ-JTQLQIEISA-N 311.359 0.948 30 50 DCEA CCc1nc([C@@H]2COC[C@@H]2NCc2cc(C#N)n(C)c2)n[nH]1 1875397643 IOKQJQNFLOIWHI-OLZOCXBDSA-N 300.366 0.849 30 50 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318.421 0.996 30 50 DCEA N#Cc1cccc(CN2CCN3CCS(=O)(=O)C[C@@H]3C2)c1F 408524592 WATVLHFPLGEOSJ-AWEZNQCLSA-N 323.393 0.612 30 50 DCEA C[C@@H]1CN(C[C@@H](C#N)CCC#N)C[C@H]1C(=O)N1CCOCC1 408473778 ICZVTBKOGBHQOL-RBSFLKMASA-N 304.394 0.857 30 50 DCEA N#C[C@@]12[C@H]3[C@H]4[C@H]5[C@@H]3[C@H]1[C@@H]5n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]42 247664397 VMXWMNBAHBHUAA-QHJRNSAISA-N 304.309 0.542 30 50 DCEA CCNC(=O)[C@]12CCOC[C@@H]1CN(c1nccnc1C#N)C2 685940872 YILKHZHPZBRSEE-NHYWBVRUSA-N 301.350 0.327 30 50 DCEA N#Cc1ccc(C(=O)N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)cc1 1857670275 FIQPMUMQBWGMGK-RHSMWYFYSA-N 313.357 0.661 30 50 DCEA C=CCNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3611181 ZEMVQODHRSYRKV-UHFFFAOYSA-N 310.375 0.623 30 50 DCEA CSc1ncc(C#N)c(N2CCN(C(=O)[C@@H](C)O)CC2)n1 225542343 OYPAZVMCDPVXCO-SECBINFHSA-N 307.379 0.100 30 50 DCEA Cc1cc(C#N)c(N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)nc1C 670468119 ZVTRKHUTWCZOAO-HOTGVXAUSA-N 315.421 0.367 30 50 DCEA COCC1(S(=O)(=O)N2CCC[C@H](C#CC(=O)O)C2)CC1 899926352 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CCn1nncc1/C(O)=N/[C@H](C(=O)N1CCOCC1)C(C)C 330502863 DAWRSTHMBDKDJS-LBPRGKRZSA-N 309.370 0.486 30 50 DCEA CNCCN1C(=O)CC[C@@H]2CN(C(=O)C3(C#N)CC3)CC[C@@H]21 215043180 ZXHGIYZUPRHVDO-OLZOCXBDSA-N 304.394 0.349 30 50 DCEA Cc1noc([C@H]2CC(=O)N(C3CN(C(=O)C#CC(C)C)C3)C2)n1 864683066 IGBXIQWPFLFBSA-LBPRGKRZSA-N 316.361 0.564 30 50 DCEA C=CC(=O)NCCC(=O)N1CCN(c2ccsc2C#N)CC1 855336001 GQYPDCWGILRZHE-UHFFFAOYSA-N 318.402 0.961 30 50 DCEA C=CCNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1 12438783 SPWBKRQGIYFMNP-HNNXBMFYSA-N 317.389 0.688 30 50 DCEA C[C@@H]1CCCCN1[C@H](C)CNc1c(C#N)c(=O)n(C)c(=O)n1C 242273614 YELMVMQQKIRPDN-VXGBXAGGSA-N 319.409 0.630 30 50 DCEA CO[C@@H]1CN(C(=O)[C@@H](C)/N=C(/O)c2cccc(C)c2)C[C@H]1O 331345785 LSEQVHGBSNEPIQ-MRVWCRGKSA-N 306.362 0.906 30 50 DCEA Cn1cc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cc1C#N 191206476 STEVDENTCFFYBQ-HNNXBMFYSA-N 316.405 0.968 30 50 DCEA CN(C)c1nc(CNC(=O)Cn2ncc(C#N)c2N)cs1 1875328072 WTIOPFNOJMZSBP-UHFFFAOYSA-N 305.367 0.176 30 50 DCEA 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N#Cc1cnccc1N1CCC[C@](O)(C(=O)N2CCCC2)C1 585788841 ODZCEFFCWDTUCT-MRXNPFEDSA-N 300.362 0.907 30 50 DCEA C#CCNC(=O)CNS(=O)(=O)c1cc(C)c(Cl)s1 195578776 ILZHABYWBWCKQY-UHFFFAOYSA-N 306.796 0.738 30 50 DCEA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cc(C)c(C#N)cn1 591666021 SNDJQOYNLBJBRA-MRXNPFEDSA-N 316.361 0.629 30 50 DCEA C#CCCC1(CCNC(=O)[C@@H](N)Cc2ccnc(O)c2)N=N1 2325900836 KWFGOWAKTNSIIG-LBPRGKRZSA-N 301.350 0.739 30 50 DCEA Cc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1C 282716300 YYOUSVMWYWWHHP-CMPLNLGQSA-N 307.375 0.812 30 50 DCEA CN1C(=O)CC[C@@H](Nc2cnc(C#N)cn2)[C@@H]1c1ccnn1C 284855005 LVCWXNMGBPKRDY-IAQYHMDHSA-N 311.349 0.856 30 50 DCEA C[C@@H](C#N)CNS(=O)(=O)CCCS(=O)(=O)C(F)(F)F 1363952258 WFHIPDCHJRPVBY-ZETCQYMHSA-N 322.330 0.390 30 50 DCEA C#CCCC1(CCNC(=O)COn2nnc3ccccc32)N=N1 2325887513 YUQIZPNWKLXSEW-UHFFFAOYSA-N 312.333 0.942 30 50 DCEA C=C(C)Cn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 3892312 YXEOKGQDWUHPBH-UHFFFAOYSA-N 324.362 0.566 30 50 DCEA N#Cc1ccccc1NC(=O)CSc1nc(N)cc(=O)[nH]1 18094250 BPGONENGLXCKBJ-UHFFFAOYSA-N 301.331 0.955 30 50 DCEA C#CCCC1(CCNC(=O)c2nc(O)nc(O)c2OC)N=N1 2325893741 YBFMNHXTZJBFOU-UHFFFAOYSA-N 305.294 0.592 30 50 DCEA C=CCn1cc(CN2CCNC(=O)[C@H]2CC(=O)OC)c(C)n1 55385870 HXRRKNOGOHFHPV-CYBMUJFWSA-N 306.366 0.241 30 50 DCEA Cc1csc(C2=C(N)N(CCN3CCOCC3)CC2=O)n1 96833174 FQFOXWMVFGMCDH-UHFFFAOYSA-N 308.407 0.296 30 50 DCEA CC(=O)N1CCN([C@@H]2CN(C[C@H](C#N)CCC#N)C[C@H]2C)CC1 257366249 PEKZMEAJIZPZDM-HYVNUMGLSA-N 317.437 0.914 30 50 DCEA N#Cc1c[nH]c(C(=O)NCCCN2CCC[C@H](C(N)=O)C2)c1 299769467 NQABMPCOUXWOCL-LBPRGKRZSA-N 303.366 0.204 30 50 DCEA C[C@H](Cn1cncn1)NC(=O)c1ccc(C#CC(C)(C)O)o1 952988483 OANGDWYXKZNUAD-LLVKDONJSA-N 302.334 0.812 30 50 DCEA C=CCn1c(S[C@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C 279780 PHIYWNHGXAFVQF-SSDOTTSWSA-N 324.362 0.263 30 50 DCEA C[C@H]1C(=O)NCCCN1C(=O)NCCOc1ccc(C#N)cc1 191427685 MYTBAWIQHNZONX-LBPRGKRZSA-N 316.361 0.857 30 50 DCEA CCCN1CCCN(/C(O)=N/[C@@H]2CC[S@](=O)C2)CC1=O 328594280 OZKNPGBJWWBOJH-GIPWTMENSA-N 301.412 0.366 30 50 DCEA CO[C@H]1C[C@@H](C(N)=O)N(C(=O)c2ccc(C3(C#N)CC3)cc2)C1 345039114 VVTVMACHGOQWAN-KBPBESRZSA-N 313.357 0.957 30 50 DCEA N#Cc1cccc(N2CC[C@@H](NC(=O)c3ccccn3)[C@H](O)C2)n1 77388055 RXMIVYXZZWZRAK-UKRRQHHQSA-N 323.356 0.718 30 50 DCEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)OC)n1 169746280 BQULHACFOJDBBI-UHFFFAOYSA-N 321.138 0.954 30 50 DCEA in-vitro C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCC(O)(C(N)=O)CC1 408011695 ZCLDZGVQXPNBPR-LBPRGKRZSA-N 322.409 0.030 30 50 DCEA C#CCN1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1 161501425 APXQNZAYAZEQJY-UHFFFAOYSA-N 323.374 0.675 30 50 DCEA C=CC[C@]1(C(=O)O)CCCN(C(=O)CCN2CCNCC2)C1 219591048 IVCPPTUGWJICIT-INIZCTEOSA-N 309.410 0.551 30 50 DCEA CS(=O)(=O)N[C@@H]1[C@@H](Nc2ccc(C#N)cn2)[C@H]2CCO[C@H]21 223929209 LHOBSZBTIPUVED-GWNIPJSYSA-N 308.363 0.070 30 50 DCEA C[C@@H]1CCN=C(O)[C@@H]1N/C(O)=N/CC1(N2CCOCC2)CC1 328615834 RZGDXDYNQPUJNA-VXGBXAGGSA-N 310.398 0.720 30 50 DCEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cnn[nH]2)cc1 1565514856 UEEQVLXKBVGBFI-JSGCOSHPSA-N 313.317 0.643 30 50 DCEA C[N+](C)=C(N1CCOCC1)n1[nH][n+](=O)c2cc(Cl)ccc21 390835891 PSEJLEDHGIQBDB-UHFFFAOYSA-N 311.773 0.346 30 50 DCEA in-vitro CO[C@H]1C[C@H](/C(O)=N/CCc2csc(O)n2)N(C(C)=O)C1 329535017 YZTXYGVBOAVZGJ-WDEREUQCSA-N 313.379 0.984 30 50 DCEA N#CC1(C(=O)N2CCC3(CC2)OCCC[C@H]3O)CCOCC1 91425724 YSTGDFQWYDWDQZ-CYBMUJFWSA-N 308.378 0.839 30 50 DCEA N#Cc1c(Cl)cccc1S(=O)(=O)N(CCO)CCO 181404002 CQGJIYVWEPPYPO-UHFFFAOYSA-N 304.755 0.187 30 50 DCEA N#Cc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCCCC2)cn1 252485212 GPCSWXPRCJJUJK-GJZGRUSLSA-N 300.362 0.936 30 50 DCEA CC(=O)N1CCN(C(=O)[C@@H](C)n2ccc(C)c(C#N)c2=O)CC1 183275490 SYXIAUUQEHWORT-GFCCVEGCSA-N 316.361 0.280 30 50 DCEA C=CC(=O)N(C)CC(=O)N1CCN(c2ccsc2C#N)CC1 862166793 DULKWYXAQKDTKY-UHFFFAOYSA-N 318.402 0.913 30 50 DCEA CN(Cc1ccc(C#N)cc1)C(=O)CN1CCCC[C@@H](O)C1=O 591698514 BNNHUDVHTROXDN-OAHLLOKOSA-N 315.373 0.890 30 50 DCEA CCOC(=O)c1nc(S(=O)(=O)N[C@@H](C)C#N)c2ccccn12 952992384 LOOXXQJDDUFCHC-VIFPVBQESA-N 322.346 0.701 30 50 DCEA C#C[C@H](COC)NS(=O)(=O)c1ccccc1S(C)(=O)=O 170603613 SHFCAFKSJHDALU-SNVBAGLBSA-N 317.388 0.017 30 50 DCEA COC[C@@]1(C(N)=O)CCCN1C(=O)c1c(F)cc(C#N)cc1F 591663687 QAJXJTGUVIAZIN-OAHLLOKOSA-N 323.299 0.943 30 50 DCEA C#CCCC1(CCNC(=O)Cc2cnc3c(=O)[nH]ccn23)N=N1 2325901207 YDYBRUWMTWJGQB-UHFFFAOYSA-N 312.333 0.647 30 50 DCEA CCN1CCN(C2=NC3(CCCCC3)[C@H](C#N)C(=O)N2)CC1 5790801 UHJQEYFQRJTEOK-CYBMUJFWSA-N 303.410 0.952 30 50 DCEA Cc1cc(C#N)nc(NCc2ccc(S(N)(=O)=O)s2)n1 225536826 DTVKSIOOELZFOV-UHFFFAOYSA-N 309.376 0.978 30 50 DCEA Cc1ccc(C/N=C(/O)N2CCn3cncc3C2)c(=O)n1C 329673811 SYKCCRXHQFGOFS-UHFFFAOYSA-N 301.350 0.820 30 50 DCEA CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 71788566 QFAPUKLCALRPLH-AIEDFZFUSA-N 306.399 0.554 30 50 DCEA Cc1[nH]c(C#N)cc1C(=O)N[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 591693418 KLVJTXDIJDRLOF-YUELXQCFSA-N 302.378 0.912 30 50 DCEA C=CCn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 93011 MEAUFUUPXYIYQU-UHFFFAOYSA-N 310.335 0.176 30 50 DCEA Cn1c(=O)c2c(nc(Br)n2CCC#N)n(C)c1=O 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ZBAQLZOLWYRVDC-NSHDSACASA-N 314.393 0.988 30 50 DCEA CCOC(=O)CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169746488 HSOCAWHXCILLMG-UHFFFAOYSA-N 307.159 0.751 30 50 DCEA CCNS(=O)(=O)[C@@H]1CCN(/C(O)=N/CC[C@@H]2CCOC2)C1 329684185 ZLHMBHBEKFFIAL-VXGBXAGGSA-N 319.427 0.341 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@H]1c1ccccc1[N+](=O)[O-] 283248 FHQLLJZYJQBGMO-LBPRGKRZSA-N 320.257 0.964 30 50 DCEA Cc1n[nH]cc1C/N=C(/O)N1CCN(C)[C@H](c2ncc[nH]2)C1 328629128 OKZDIIJDIGRWGG-LBPRGKRZSA-N 303.370 0.844 30 50 DCEA N#Cc1ccnc(C(=O)N[C@H]2CCN(CC(F)(F)F)C2=O)c1 225803637 KFYUTXFSIYDXRF-VIFPVBQESA-N 312.251 0.846 30 50 DCEA CNC(=O)[C@H]1CN(C(=O)CCc2ccc(C#N)cc2)CCO1 183530793 SUUKBEYBZYQHGR-CQSZACIVSA-N 301.346 0.464 30 50 DCEA CC(=O)N1CCN(CCNc2ccc(C#N)cc2CO)CC1 874435493 VKVYYVHVJMSSEG-UHFFFAOYSA-N 302.378 0.627 30 50 DCEA COc1ccc(CO/N=C(/N)c2nonc2N)cc1[N+](=O)[O-] 15659773 TXNHGSFPLMPWQW-UHFFFAOYSA-N 308.254 0.406 30 50 DCEA CCOC(=O)C(C#N)=c1sc(=C(C#N)C(=O)OCC)s1 2557684 SLORFIRBIOJAPR-UHFFFAOYSA-N 310.356 0.284 30 50 DCEA biogenic,in-vitro N#Cc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)s1 230333289 DPZVFGATSPVWRH-ZETCQYMHSA-N 306.390 0.085 30 50 DCEA CO[C@H]1C[C@@H](CN(C)S(=O)(=O)c2ccccc2C#N)N(C)C1 285249678 YFFRQPSNYXBNRR-KBPBESRZSA-N 323.418 0.898 30 50 DCEA C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)c2ccncc2)CC1 363619156 LCXFMZSCWJLJFO-CQSZACIVSA-N 316.405 0.920 30 50 DCEA N#Cc1ccc(N2CCC[C@](O)(C(=O)N3CCCC3)C2)cn1 408036748 VOOHCFMUPOQBMA-MRXNPFEDSA-N 300.362 0.907 30 50 DCEA CNC(=O)C[C@@]1(O)CCCN(C(=O)C2(C#N)CCCCC2)C1 591670879 NEIJLNOMRLKKTB-INIZCTEOSA-N 307.394 0.950 30 50 DCEA Cc1cc(C)n2nc(S(=O)(=O)N[C@](C)(C#N)C(C)C)nc2n1 36828 HKRKERHLHFPQOA-CYBMUJFWSA-N 322.394 0.958 30 50 DCEA C=C(C)CS(=O)(=O)N[C@@H]1CCc2nc(COC)nn2C1 189718010 MUIWIKBZGFDWQI-SNVBAGLBSA-N 300.384 0.235 30 50 DCEA O=S1(=O)CCCN1C/C(O)=N/CCc1cnc(C2CC2)nc1 328779694 DZRVLZBWUFTLIQ-UHFFFAOYSA-N 324.406 0.889 30 50 DCEA CNC(=O)COc1ccc(NC(=O)c2ccn(CC#N)n2)cc1 1857527711 KQXYEJNMDLEGDK-UHFFFAOYSA-N 313.317 0.784 30 50 DCEA CN(C)CCCN(C)CCCN(C)CCCNC(=O)/C=N\O 4996921 PURLMGIPJHBORD-VKAVYKQESA-N 315.462 0.158 30 50 DCEA C[C@@](C#N)(NC(=O)CN1CCO[C@@H](Cn2cccn2)C1)C1CC1 229501914 WTNVKJFWYZOJMK-ZBFHGGJFSA-N 317.393 0.392 30 50 DCEA CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(N)=O)cc1 4821406 FLEJJSROUIMRPL-AWEZNQCLSA-N 303.318 0.768 30 50 DCEA C/N=C(/O)c1cncc(/C=C/C(=O)N2CC[C@@H](C(=O)O)C2)c1 328590438 RSZVCCKKCNDYMO-KXMPLOMGSA-N 303.318 0.962 30 50 DCEA Cn1ccnc1[C@H]1CCN(S(=O)(=O)c2cccnc2C#N)C1 372992245 WCSMJPOOBOWJKX-NSHDSACASA-N 317.374 0.865 30 50 DCEA N#Cc1cc(N2C[C@H](O)[C@H](N3CCc4ccccc4C3)C2)ncn1 1776005905 PLQZCYGMOXVXEP-SJORKVTESA-N 321.384 0.956 30 50 DCEA C=CCNC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1C 16650192 QUCCUJFJMDWTJF-UHFFFAOYSA-N 312.391 0.926 30 50 DCEA N#Cc1ccc(F)c(CN2CC[C@@](O)(Cn3ccnn3)C2)c1 585803661 VOKZRRIGLYYQAC-HNNXBMFYSA-N 301.325 0.926 30 50 DCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)CC(F)(F)F)C[C@@H]2C1=O 216874139 NTSNMUJBKKCJRQ-PELKAZGASA-N 320.267 0.496 30 50 DCEA Cn1cc([C@H](NC(=O)c2ccc(C#N)nc2)[C@H]2C[C@@H](O)C2)cn1 219445585 QEWUNBFVSFUNQL-KCPJHIHWSA-N 311.345 0.929 30 50 DCEA CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccnc1C#N 234335748 MXLMDDRZKOEIOC-NSHDSACASA-N 308.363 0.242 30 50 DCEA COC(C)(C)C/N=C(/O)N(CC(=N)O)C[C@H]1CN(C)CCO1 328630597 JOZQVGWGHLLCQD-LLVKDONJSA-N 316.402 0.493 30 50 DCEA N#Cc1ccc(N2CCC[C@H](N3CCCS3(=O)=O)C2)nc1 377951451 SKVUXGHRZBYXAI-ZDUSSCGKSA-N 306.391 0.958 30 50 DCEA C#CCCC1(CCNC(=O)[C@@H]2C3CCN(CC3)S2(=O)=O)N=N1 1875369111 ZNLKISUQWBXZQW-LBPRGKRZSA-N 324.406 0.492 30 50 DCEA N/C(=N\OC(=O)CN1C(=O)c2ccccc2C1=O)c1ccncc1 5065400 ZUJOJSOFSPDJNM-UHFFFAOYSA-N 324.296 0.541 30 50 DCEA CCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 100168371 SYLNWYZPTDDGMH-BYNIDDHOSA-N 306.355 0.256 30 50 DCEA COCCS(=O)(=O)NC(=O)C(C)(C)c1cccc(C#N)c1 170645710 ORMIUBCIUBUUFP-UHFFFAOYSA-N 310.375 0.928 30 50 DCEA C[C@H](C#N)CN(C)S(=O)(=O)N1CCCC[C@H]1c1nnc[nH]1 296261598 PVLZFULOLRULMR-MNOVXSKESA-N 312.399 0.668 30 50 DCEA C[C@H](CNC(=O)c1cc(C#N)c[nH]1)N(C)C(=O)c1cc(C#N)c[nH]1 225449599 UAQLDVCBDXKEFT-SNVBAGLBSA-N 324.344 0.977 30 50 DCEA C[C@H]1OCC[C@H]1/N=C(/O)N1CCC(CS(C)(=O)=O)CC1 330204391 BPCMSFMIGAZWSO-ZYHUDNBSSA-N 304.412 0.834 30 50 DCEA C#CCCC1(CCC(=O)N2CCC[C@@]2(COC)C(N)=O)N=N1 952883124 WVPIATIFQLAZKF-CQSZACIVSA-N 306.366 0.835 30 50 DCEA CC(C)(O)C#Cc1cccc(C(=O)NCCc2nc(N)n[nH]2)c1 952978620 SCDICMJWEXHVKP-UHFFFAOYSA-N 313.361 0.482 30 50 DCEA C=C(C)CNC(=O)N1CCN(Cc2nc(COC)no2)CC1 275941812 JKUYNQSKWGKPBG-UHFFFAOYSA-N 309.370 0.619 30 50 DCEA CON1CCC(NS(=O)(=O)c2sccc2C#N)CC1 2325776499 RMHGCDCNOXIPSL-UHFFFAOYSA-N 301.393 0.924 30 50 DCEA COC(=O)[C@@H]1CN(C(=O)[C@@]2(C)CO2)C[C@H]1c1ccc(O)cc1 2325899737 UNGHCLKKTIBSSB-WOSRLPQWSA-N 305.330 0.896 30 50 DCEA C=CCNC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1OC 12844100 UOEWTKUFZGJMEJ-UHFFFAOYSA-N 316.354 0.757 30 50 DCEA N#C[C@@H](C(=O)N=c1ccn(Cc2ccncc2)[nH]1)C1CCNCC1 2325768510 OJFGOLQDQHWRBT-OAHLLOKOSA-N 324.388 0.826 30 50 DCEA N#Cc1c(N2CC[C@@](O)(Cn3ccnn3)C2)nc2ccccn12 585789025 RGBNCLPESJJFDJ-HNNXBMFYSA-N 309.333 0.439 30 50 DCEA CN(CCCc1n[nH]c(N)c1C#N)CC(=O)Nc1nccs1 153255860 OBUZZSADDFUULR-UHFFFAOYSA-N 319.394 0.823 30 50 DCEA Cc1nnc(N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)c(C#N)c1C 225517717 VVVMHJWLCAIQBO-ZFWWWQNUSA-N 312.377 0.911 30 50 DCEA NS(=O)(=O)C1CCN(/C(O)=N/CCc2ccco2)CC1 330384126 KGRLXZDHUQWABL-UHFFFAOYSA-N 301.368 0.489 30 50 DCEA CN(CCCc1[nH][nH]c(=N)c1C#N)C(=O)C[C@H]1C[C@H](N)C1(C)C 2325848149 ANQJAWABNAYGDL-MFKMUULPSA-N 318.425 0.848 30 50 DCEA CS(=O)(=O)N[C@@H]1CCCN(c2nc3ccccn3c2C#N)C1 131356116 OASCSQQEYVONFO-LLVKDONJSA-N 319.390 0.724 30 50 DCEA Cc1nnc2n1C[C@@H](CN(C)C)N(C(=O)c1c[nH]c(C#N)c1)C2 826756075 KEMKCCHJSGRQPU-CYBMUJFWSA-N 313.365 0.373 30 50 DCEA Cn1ccnc(N2CCC[C@H](Nc3nccnc3C#N)C2)c1=O 275744987 VSIHOUSKYXNMHQ-NSHDSACASA-N 311.349 0.523 30 50 DCEA C[C@H](NC(=O)COc1ccccc1)C(=O)/N=C1/NCCS1 306479 LRTUONYLWIDTJF-JTQLQIEISA-N 307.375 0.789 30 50 DCEA Cc1ccc(C#N)cc1S(=O)(=O)N[C@H](C)C[S@@](C)=O 168100537 HDAJKMCFXZUGRW-MGNBDDOMSA-N 300.405 0.912 30 50 DCEA COCc1cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)no1 2325863249 BKMJCAIYXATMGM-UHFFFAOYSA-N 318.318 0.716 30 50 DCEA CCN(C[C@@H](C)C#N)S(=O)(=O)N(C)C[C@H](C)C(=O)OC 225705915 WTNHCMXQVOAXIZ-QWRGUYRKSA-N 305.400 0.454 30 50 DCEA C[C@H](O)[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C(=O)O 168600812 UICPHHHNLLXSPS-WKEGUHRASA-N 318.738 0.324 30 50 DCEA C[S+](C)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O 4820216 RBMGRBQMFWSYDN-UHFFFAOYSA-O 311.358 0.861 30 50 DCEA CC(=O)/N=C1\NC(=O)/C(=C\c2cccc(OC(C)=O)c2)N1C 5495243 BULNHSXUYWCVPR-MDWZMJQESA-N 301.302 0.917 30 50 DCEA CC1(C)OB(c2cnn(CCN3CCOCC3)c2)OC1(C)C 169743775 FBAPTUAEBQMVEY-UHFFFAOYSA-N 307.203 0.515 30 50 DCEA in-vitro Cc1ccoc1/C(O)=N/[C@@H](C)C(=O)N1CCS(=O)(=O)CC1 330612435 QDZZZMZIMZXRFU-JTQLQIEISA-N 314.363 0.538 30 50 DCEA COC(=O)c1cc(C#N)c(N2C[C@@H]3CC(=O)N[C@@H]3C2)nc1C 1857690147 BVOPDOWFRPMCJB-CMPLNLGQSA-N 300.318 0.373 30 50 DCEA C#CCCC1(CCC(=O)N2Cc3[nH]cnc3C[C@H]2C(N)=O)N=N1 2325900392 WRRAVKWWQDLGTP-LBPRGKRZSA-N 314.349 0.504 30 50 DCEA CCOC(=O)CN/N=C1\C(=O)Nc2c(C)cc([N+](=O)[O-])cc21 4698271 SLVSPYYFOONYKW-UHFFFAOYSA-N 306.278 0.712 30 50 DCEA CCc1nc(-c2c3n(c(=O)n(CC#N)c2=O)CCCCC3)no1 169763946 TVRKOCNWHVCCAF-UHFFFAOYSA-N 315.333 0.872 30 50 DCEA C#Cc1cccc(NC(=O)CN(C)c2nc(=O)c3cn[nH]c3[nH]2)c1 225506172 JKRCUZZXTCAERY-UHFFFAOYSA-N 322.328 0.702 30 50 DCEA COC[C@H]1[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)[C@H]2CCO[C@H]21 1074582625 LKGXMVRRAZMVOE-CBBWQLFWSA-N 322.386 0.886 30 50 DCEA C=C(C)CN1C(=O)[C@](O)([C@H]2SC(N)=NC2=O)c2ccccc21 101385463 YLTTUKFHJIYEGS-XHDPSFHLSA-N 317.370 0.754 30 50 DCEA CNS(=O)(=O)[C@H]1CCCN(C[C@H](O)c2ccc(C#N)cc2)C1 366249708 WIUNTMACLZPJGS-GJZGRUSLSA-N 323.418 0.605 30 50 DCEA C#CCCC1(CCC(=O)N2CCO[C@@H](Cn3cncn3)C2)N=N1 1875366948 BWETYKRXWYTOGY-CYBMUJFWSA-N 316.365 0.861 30 50 DCEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C 12515942 KGRWKRGGAGKQQP-UHFFFAOYSA-N 314.349 0.422 30 50 DCEA N#CCCCS(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 791865637 GKHXSHXNIDMNLY-UHFFFAOYSA-N 310.322 0.798 30 50 DCEA CNC(=O)c1ccn([C@H]2CCCN(c3cnc(C#N)cn3)C2)n1 275726633 UHXNADYGQJXMGJ-LBPRGKRZSA-N 311.349 0.746 30 50 DCEA CC1CCC2(CC1)NC(N1CCN(C)CC1)=NC(=O)[C@@H]2C#N 12322843 CAMJBKNKKOEKAP-UYJPIKCFSA-N 303.410 0.808 30 50 DCEA CC1(C)OB(c2cc(C#N)cc(S(N)(=O)=O)c2)OC1(C)C 309961935 ANZYNRHMAPFJHS-UHFFFAOYSA-N 308.168 0.505 30 50 DCEA N#Cc1ccc(S(=O)(=O)NCCN2CCC[C@H](CO)C2)cc1 670442962 XIJUXSUQKRNXRW-AWEZNQCLSA-N 323.418 0.541 30 50 DCEA CCN(C)C(=O)[C@]12CCOC[C@H]1CN(c1ncncc1C#N)C2 952895444 WESLVZACUSIOIG-CJNGLKHVSA-N 315.377 0.669 30 50 DCEA C=CCOCCNC(=O)N1CCC(C)(C)S(=O)(=O)CC1 253425610 DHYYQSPCOLZIRZ-UHFFFAOYSA-N 304.412 0.798 30 50 DCEA CNC(=O)C[C@]1(O)CCCN(CCOc2cccc(C#N)c2)C1 591644337 CQMQAICTVCQVJV-QGZVFWFLSA-N 317.389 0.900 30 50 DCEA C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1 12421473 BWJQOGPWNTZTDN-HOCLYGCPSA-N 312.410 0.940 30 50 DCEA CNC(=O)[C@]1(COC)CCCN1C(=O)c1ccc(C#N)n1C 591664792 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CJOXKFUAIOXJEW-ZDUSSCGKSA-N 317.455 0.751 30 50 DCEA CC[C@@]12COC(=O)N1CCN(C(=O)c1cc(C#N)cn1C)C2 1857667599 GDLRMMLIJQCMFA-OAHLLOKOSA-N 302.334 0.954 30 50 DCEA C=CCn1c(S)nnc1[C@H]1CCCN(S(C)(=O)=O)C1 17030866 YTKJTDBSHLHUTQ-VIFPVBQESA-N 302.425 0.892 30 50 DCEA Cn1cc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1C#N 191206488 STEVDENTCFFYBQ-OAHLLOKOSA-N 316.405 0.968 30 50 DCEA N#Cc1ccc(C(=O)N2CCC[C@](O)(Cn3ccnn3)C2)cc1 284473406 BGZZQUGTVVCZCT-MRXNPFEDSA-N 311.345 0.817 30 50 DCEA C[C@H](CN1CCOCC1)N(C)S(=O)(=O)c1ccc(C#N)o1 287300480 JLWGMUKUNZKVRW-LLVKDONJSA-N 313.379 0.492 30 50 DCEA C=CCN1C[C@H](C(=O)N2CCC(c3nncn3C)CC2)CC1=O 65493528 FOHBRWLAIQARRP-CYBMUJFWSA-N 317.393 0.556 30 50 DCEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)COC)CCN2C 91409962 QEFONJNKIWVECD-MRXNPFEDSA-N 309.410 0.344 30 50 DCEA N#Cc1ccc(OCC(=O)N2CCOC[C@@H]2CC(=O)O)cc1 262107258 JJBZTFKLMJIBKX-LBPRGKRZSA-N 304.302 0.639 30 50 DCEA COCCS(=O)(=O)N1CC[C@H](n2ccc(N=C(C)O)n2)C1 328612008 NHXPLUVXUNNZMJ-NSHDSACASA-N 316.383 0.714 30 50 DCEA C=CCOc1ccccc1C(=O)N1C[C@@H](O)[C@H](n2ccnn2)C1 585124348 BOCPTVGKPHVYKV-ZIAGYGMSSA-N 314.345 0.901 30 50 DCEA SCCOCCOCCOCCOCCOCCS 71773554 DMHSDYYORJTHAS-UHFFFAOYSA-N 314.469 0.929 30 50 DCEA in-vitro N#Cc1ccc(N2CCC[C@@](O)(C(=O)N3CCCC3)C2)nc1 344245614 GLJHCMOEWDOFGE-INIZCTEOSA-N 300.362 0.907 30 50 DCEA CCN1C[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C(C)(C)C1 1615056342 IXZHRAXWALNFMC-NSHDSACASA-N 305.382 0.098 30 50 DCEA COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CN1C 65397942 JSCRTVUSBQBVHB-AAEUAGOBSA-N 323.374 0.082 30 50 DCEA CCNS(=O)(=O)[C@H]1CCN(C(O)=Nc2ccnnc2C)C1 330104436 HNYGXOHNSKNEDM-JTQLQIEISA-N 313.383 0.344 30 50 DCEA COc1cc2c(cc1CNC(=O)NCC#CCO)O[C@@H](C)C2 864095409 KIKKNJGRHGPQBS-NSHDSACASA-N 304.346 0.814 30 50 DCEA O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(O)cc2)C1 4713730 HDEQVTMSYORSJP-JLATVTFTSA-N 313.404 0.377 30 50 DCEA C/N=C(/O)c1cccc(C(=O)N2CCO[C@H](C(=O)NC)C2)c1 330814988 NEXVOUFCLXHTFV-LBPRGKRZSA-N 305.334 0.208 30 50 DCEA C=C(C)CN1CCC(NC(=O)N[C@@H]2CCC(=O)N(C)C2=O)CC1 333683001 FJDZNFCTDMLUFJ-CYBMUJFWSA-N 322.409 0.474 30 50 DCEA C[C@H](C(=O)N(C)C)S(=O)(=O)Nc1nc2c(cc1C#N)CCC2 296089975 WOASMFCSRCGERU-SECBINFHSA-N 322.390 0.660 30 50 DCEA C[C@H]1CN(C(=O)c2ccc(CNC(=O)[C@@H]3CO3)cc2)C[C@@H](C)O1 1875372918 PSLBYGYZJMHYRZ-ZOWXZIJZSA-N 318.373 0.951 30 50 DCEA C=CCN1C[C@@]2(C(=O)O)CN(CC3CCN(C)CC3)C[C@H]2C1=O 72411776 PTOBYAKNYFGKPD-YOEHRIQHSA-N 321.421 0.359 30 50 DCEA N#C[C@@]12[C@H]3[C@H]4[C@@H]5[C@H]([C@H]5[C@H]1n1c(=O)n(-c5ccccc5)c(=O)n14)[C@H]32 101045480 QEPCQZQGDIKQOM-MWQWRGMSSA-N 304.309 0.542 30 50 DCEA CCOC[C@@H](O)CN1CCN(c2snc(C)c2C#N)CC1 287592861 YCAMQSRWXYXPKK-LBPRGKRZSA-N 310.423 0.843 30 50 DCEA CC/N=C(/NCC)NCc1ccc(N2CCN(C)CC2)nc1 170610555 ZSMHRIONRWUXJN-UHFFFAOYSA-N 304.442 0.908 30 50 DCEA N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCNC2=O)c(Cl)c1 227300678 LGAQFCDUPIGIJI-SNVBAGLBSA-N 313.766 0.769 30 50 DCEA C[C@@H]1CCN=C(O)[C@H]1N/C(O)=N/CC1(N2CCOCC2)CC1 328615833 RZGDXDYNQPUJNA-NEPJUHHUSA-N 310.398 0.720 30 50 DCEA C=CCN1CC[C@@]2(CCC1=O)CN(CCC(N)=O)CCN2C 91616707 AKBKYNIWPVMQHX-INIZCTEOSA-N 308.426 0.047 30 50 DCEA NC(=O)c1ccccc1NN=C(C(=O)N1CCCC1)C(N)=S 263626830 JGUVKLCXAYOUGN-UHFFFAOYSA-N 319.390 0.462 30 50 DCEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccc(C#N)o1)C2 952850490 MKKCIHUWMIZNDN-BMIGLBTASA-N 303.318 0.376 30 50 DCEA C=CCN(C)[C@H]1CCN(C(=O)[C@]2(C)CCCS2(=O)=O)C1 972530921 WCBZOCXWEFHLEU-JSGCOSHPSA-N 300.424 0.672 30 50 DCEA CN1CCC[C@]2(CO)CCN(c3nc(=N)c(C#N)c[nH]3)C[C@@H]12 1704326350 WCQNXGUIIAMPBU-IUODEOHRSA-N 302.382 0.044 30 50 DCEA COCCn1cnnc1CCN=c1cc(C)c(C#N)c(C)[nH]1 2356169584 DGTZAPYMSLTMRX-UHFFFAOYSA-N 300.366 0.885 30 50 DCEA Cn1nnc2cc(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)ccc21 370995202 YOWNMROKQAJODZ-ZDUSSCGKSA-N 310.361 0.781 30 50 DCEA N#Cc1ccnc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)c1 92106928 BRQYSQNLLWHSNS-HUUCEWRRSA-N 302.378 0.330 30 50 DCEA CC1(C)OB(c2cnc(NCCO)c([N+](=O)[O-])c2)OC1(C)C 170006848 MGJMUCSXXPQEBS-UHFFFAOYSA-N 309.131 0.693 30 50 DCEA N#Cc1nccnc1NC[C@]1(N2CCOCC2)CCCOC1 378155499 ZMEUDXZABRQNOS-OAHLLOKOSA-N 303.366 0.642 30 50 DCEA C=CCn1c(CN)nnc1SCC[C@H]1CCS(=O)(=O)C1 426373621 NKVJXHWXGPQUHE-JTQLQIEISA-N 316.452 0.840 30 50 DCEA C#CCCC1(CCC(=O)NCc2nnc3c(=O)[nH]ccn23)N=N1 2325886302 GVHUXLMPMFSXAO-UHFFFAOYSA-N 313.321 0.390 30 50 DCEA COC[C@@H]1C[C@@H](OC)CN1CC(=O)NCc1ccc(C#N)cc1 344385626 QMJSMAOTOIDZPU-JKSUJKDBSA-N 317.389 0.910 30 50 DCEA N#Cc1ncccc1S(=O)(=O)N[C@H]1Cc2ccccc2[C@H]1O 373788921 UUWCWAXNNSBAKZ-SWLSCSKDSA-N 315.354 0.890 30 50 DCEA COCC/N=C(/NCC(=O)N(C)C)N1C[C@H]2CCCC[C@H]2C1 170595444 IBEVMQFKUXGYDX-OKILXGFUSA-N 310.442 0.789 30 50 DCEA C=CCn1c(C)cn2c3c(=O)n(CCOC)c(=O)n(C)c3nc12 4251032 MHTBLZIMWSCJIW-UHFFFAOYSA-N 317.349 0.290 30 50 DCEA C=CCCS(=O)(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](C)C1 253417049 QWQWOAZJAGGGBN-CABCVRRESA-N 315.483 0.850 30 50 DCEA COCCN(C)C[C@H]1C[C@H](CO)CN(c2cccc(C#N)n2)C1 91933617 JCRRPYXVOTXUIK-CABCVRRESA-N 318.421 0.966 30 50 DCEA CCc1cc(C#N)c(NC[C@]2(CO)COC[C@@H](C)N2)nc1C 1875395016 GRHLJEQGSSVRHO-BZNIZROVSA-N 304.394 0.975 30 50 DCEA CN1CCO[C@@H](CNC(=O)C#CC2CC2)[C@@H]1c1ccnn1C 886079527 DUHIPBJIHCZHFX-HOCLYGCPSA-N 302.378 0.321 30 50 DCEA C=CCn1nc(Oc2nc(N(C)C)nc(N(C)C)n2)ccc1=O 16622147 SXZCCZMNEINRIQ-UHFFFAOYSA-N 317.353 0.539 30 50 DCEA CCc1nc(-c2c3n(c(=O)n(CC#N)c2=O)CCCC3)no1 169793820 KYBBIZDHMGAOJR-UHFFFAOYSA-N 301.306 0.482 30 50 DCEA CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C#N)nc1)CC2 92028543 YHHFTGGYTUUDMY-KGLIPLIRSA-N 301.346 0.955 30 50 DCEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCOC[C@@H]1C(=O)O 299744485 SOLUDMULPOJYBF-CMPLNLGQSA-N 304.302 0.638 30 50 DCEA CCS(=O)(=O)NC[C@@H](C)N1CCCn2nc(C#N)cc2C1 670435475 MJCLANQNPLUUBT-LLVKDONJSA-N 311.411 0.288 30 50 DCEA C#CCCC1(CCC(=O)N2CCN(C(=O)COC)CC2)N=N1 952882104 RPUZLOJBFXPXMH-UHFFFAOYSA-N 306.366 0.659 30 50 DCEA N#Cc1cccc(NC(=O)CN2CCC[C@](O)(CC(N)=O)C2)c1 591644232 GVKYSODDWUDCCX-INIZCTEOSA-N 316.361 0.199 30 50 DCEA C#CCCS(=O)(=O)N[C@H]1C[C@@H](OCC)C12CCOCC2 367958681 RSSHWSYABSTAEP-QWHCGFSZSA-N 301.408 0.903 30 50 DCEA C=CCN1C[C@@]2(C(=O)O)CN(C3CCN(C)CC3)C[C@H]2C1=O 72422277 FBLIPHVZKOKOEV-XJKSGUPXSA-N 307.394 0.112 30 50 DCEA O=C1CN(/C(O)=N/CCc2cc(F)c(F)c(F)c2)CCN1 330781071 OCECURURDIMWPO-UHFFFAOYSA-N 301.268 0.992 30 50 DCEA O=C(C/N=C(/O)c1ccc(F)cc1F)N1C[C@H](O)C[C@H]1CO 330984848 QPCHQDXPWJXKIP-VHSXEESVSA-N 314.288 0.224 30 50 DCEA COCCS(=O)(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 181601045 BGSJOPRUPVPWPA-OAHLLOKOSA-N 323.418 0.845 30 50 DCEA C#CCOC[C@H](O)CN1CCN(c2ccccc2OC)CC1 20707660 OMLBJVBQZUSBHJ-OAHLLOKOSA-N 304.390 0.828 30 50 DCEA CS(=O)(=O)O[C@@H]1C[C@H]2C=C[C@H]3C[C@@H](OS(C)(=O)=O)[C@H]1[C@@H]23 247540953 SEXBKQSVCJOHKI-MCNAKINOSA-N 322.404 0.518 30 50 DCEA C=CCn1c(SCCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C 287491 QYEJYFSOLCLUED-UHFFFAOYSA-N 324.362 0.187 30 50 DCEA N#Cc1c[nH]c(C(=O)N2CCC[C@]23CCCN(CCO)C3=O)c1 2356146826 XDPWUBUIVBPKSO-INIZCTEOSA-N 316.361 0.476 30 50 DCEA Cc1ncc(NC(=O)C(=O)N2CCN(CCC#N)CC2)s1 602078109 NGHHVCKLVOMVRF-UHFFFAOYSA-N 307.379 0.448 30 50 DCEA C=CCn1c(CN2C[C@@H](N)C[C@H]2C(=O)NC)nc2ccccc21 67955847 UJEYZWOUPBPASI-WFASDCNBSA-N 313.405 0.870 30 50 DCEA OC[C@@]1(/N=C(/O)Nc2ccn(CC(F)(F)F)n2)CCOC1 330876486 FTSOGHPZWJZCEH-JTQLQIEISA-N 308.260 0.923 30 50 DCEA COc1cc(CN2CCC[C@H](S(N)(=O)=O)C2)ccc1C#N 375583713 LCGSIPMTHZVICA-ZDUSSCGKSA-N 309.391 0.820 30 50 DCEA N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCCCN2)cc1 588848168 XFXNFSXXSAWLLJ-UHFFFAOYSA-N 322.390 0.619 30 50 DCEA C=CCn1c(CN)nnc1SCc1noc(C(=O)N(C)C)n1 426533832 AOWKOBJDNYNVSP-UHFFFAOYSA-N 323.382 0.300 30 50 DCEA N#Cc1cccnc1N1CCN(c2cncc3ncnn23)CC1 271285520 OXLBJGXMOIXHJK-UHFFFAOYSA-N 306.333 0.718 30 50 DCEA CCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC#N 170624219 SQJNWRJFILPVQB-UHFFFAOYSA-N 318.381 0.949 30 50 DCEA CS(=O)(=O)OC[C@@H]1CCCC[C@H]1COS(C)(=O)=O 1709848 JIHKCHWEXXZTOU-UWVGGRQHSA-N 300.398 0.745 30 50 DCEA in-vitro N#Cc1cc(F)ccc1CN1CC[C@](O)(Cn2ccnn2)C1 794324147 XVZDMUYGZYJOSD-OAHLLOKOSA-N 301.325 0.926 30 50 DCEA C#CCCC1(CCNC(=O)c2c[nH]nc2OC2CNC2)N=N1 2325901061 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0.734 30 50 DCEA CC(C)n1nccc1/C=C/C(=O)c1c(O)n(C)c(=O)n(C)c1=O 585135964 KOOBCLUQFCJFRW-AATRIKPKSA-N 318.333 0.463 30 50 DCEA CNCc1cn(CC2CCN(c3nccnc3C#N)CC2)nn1 20780163 AXPMXLZQHRCPAT-UHFFFAOYSA-N 312.381 0.576 30 50 DCEA C=CCNC(=O)CCN1CCNC(=O)[C@@H]1c1ccc(F)cc1 244707930 KKHBREAGQXQTTJ-HNNXBMFYSA-N 305.353 0.991 30 50 DCEA C#CCOCCOCCOCCOCCOCCOCC#C 96503441 UDOWAMKIEUIBMU-UHFFFAOYSA-N 314.378 0.352 30 50 DCEA CNS(=O)(=O)C[C@@H]1CCCN1c1nnc(C)c(C)c1C#N 408109713 ZUMWMKCRIUUVIE-NSHDSACASA-N 309.395 0.483 30 50 DCEA N#Cc1ccc(S(=O)(=O)N2CC[C@@H](n3ccnn3)C2)c(F)c1 585139399 VFWYQFHXUJYETP-LLVKDONJSA-N 321.337 0.925 30 50 DCEA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)c1cc(F)cc(C#N)c1 67771681 IWRLIWINWVBNAB-OLZOCXBDSA-N 304.325 0.375 30 50 DCEA N#Cc1ccccc1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 886074792 ZXIDPLMFYYQVPM-QGZVFWFLSA-N 314.389 0.320 30 50 DCEA COC(=O)c1cccc(C(=O)NS(=O)(=O)CC2(C#N)CC2)c1 170594567 AATWVBKNORWNPE-UHFFFAOYSA-N 322.342 0.837 30 50 DCEA CC1(C)OB(c2cc(S(N)(=O)=O)c(F)cc2F)OC1(C)C 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C=CCCC(=O)N1CCCN(C(=O)[C@@H]2CCC(=O)NC2)CC1 1704343961 IENMMRYNSUOKCM-CYBMUJFWSA-N 307.394 0.540 30 50 DCEA CC(=O)N[C@@H]1CO[S@](=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 71771042 KBPNAVLHNBFLOK-SUTOTMHJSA-N 300.292 0.766 30 50 DCEA COc1cc(/C(O)=N/C[C@@H]2C[C@H](F)CN2CC(=N)O)on1 328607573 WMQTXVFBAFLKPP-YUMQZZPRSA-N 300.290 0.935 30 50 DCEA NS(=O)(=O)c1cccc(N/C(O)=N/C[C@@H]2COCCO2)c1 330500777 QZFZRFRLHQATNN-SNVBAGLBSA-N 315.351 0.075 30 50 DCEA N#Cc1ccccc1OCC(=O)N1CCN([C@@H]2CCOC2)CC1 363933685 IGMYVKLOMLIFQR-OAHLLOKOSA-N 315.373 0.870 30 50 DCEA C[C@@H](C(=O)N1CCCn2nc(C#N)cc2C1)N1CCN(C)CC1 426487808 AQFHQEXFEJIISH-ZDUSSCGKSA-N 316.409 0.123 30 50 DCEA C#CC[C@H](CO)NC(=O)N[C@@H]1C[C@H](OCC)C12CCOCC2 864095712 XRYYUBCAYYAYOM-MCIONIFRSA-N 310.394 0.644 30 50 DCEA CN(Cc1cc(O)n2ncc(C#N)c2n1)C[C@@H](O)C(F)(F)F 2325771637 BYEIYCADESMZTM-SECBINFHSA-N 315.255 0.662 30 50 DCEA N#Cc1ccc(N2CCN(c3nc4cncnc4[nH]3)CC2)nc1N 2325873841 WDFZAVJFRSVPIQ-UHFFFAOYSA-N 321.348 0.528 30 50 DCEA NC(=S)C(=NNc1ccc(F)cc1)C(=O)N1CCOCC1 254288818 BVAISABHXHHXPI-UHFFFAOYSA-N 310.354 0.739 30 50 DCEA CN(C)C(=O)C[C@@H]1CN(Cc2cc(F)cc(C#N)c2)C[C@H]1O 1875399240 SOGLSRCIOIOYNN-UKRRQHHQSA-N 305.353 0.968 30 50 DCEA O=[N+]([O-])c1cc(/C=N/Nn2cnnc2)ccc1N1CCOCC1 23634781 PTSBNOINEMUMNA-RIYZIHGNSA-N 317.309 0.601 30 50 DCEA CC#CCn1c(=O)n(CCOCC)c2ncc(C(=O)O)cc21 55060852 COZCFGHVGBJZFD-UHFFFAOYSA-N 303.318 0.956 30 50 DCEA CNC(=O)[C@@]12CCOC[C@H]1CN(c1cc(C)ncc1C#N)C2 952852402 KAUYTEQEIAULDO-CZUORRHYSA-N 300.362 0.851 30 50 DCEA C#CCN1CCN(S(=O)(=O)/C=C/c2ccc(F)cc2)CC1=O 1875370149 DECNZWLTZZZDNQ-YRNVUSSQSA-N 322.361 0.904 30 50 DCEA CCC/C(NCCO)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100163002 BJYFBFGBXBDJKT-XSNHNAGMSA-N 311.378 0.980 30 50 DCEA Cc1cc(C#N)nc(N2CCC(N3CCC[C@H]3C(N)=O)CC2)n1 367327731 TVFGVWJYEQLZKE-AWEZNQCLSA-N 314.393 0.575 30 50 DCEA CNC(=O)[C@H]1CN(Cc2ccc(C#Cc3cn[nH]c3)cc2)CCO1 1775985271 ZJJFZJLUVODVPZ-QGZVFWFLSA-N 324.384 0.756 30 50 DCEA CN1CC(=O)OB(c2cccc(Br)c2)OC(=O)C1 169810489 OTMWVBFJNBHZLV-UHFFFAOYSA-N 311.928 0.176 30 50 DCEA in-vitro C#CCCC1(CCNC(=O)c2cnn(C)c2-n2cnnc2)N=N1 2325893678 RIIFTUWJZWJQJV-UHFFFAOYSA-N 312.337 0.696 30 50 DCEA CS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1COS(C)(=O)=O 230115773 MQLZRNXAMAPPFT-NNYUYHANSA-N 324.420 0.767 30 50 DCEA CN1CCN(C(=O)c2cc(C#N)cn2C)C[C@@H]1c1nccn1C 328626768 MBTVQEYJUNIHKL-CQSZACIVSA-N 312.377 0.759 30 50 DCEA N#Cc1ccc(N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn1 299741155 DDGNBZMAZYNVDA-RISCZKNCSA-N 304.325 0.729 30 50 DCEA C/N=C(/O)[C@H]1CN(C(=O)c2snc(O)c2Cl)CCO1 328746306 AMDYKTWFYFTRSB-RXMQYKEDSA-N 305.743 0.929 30 50 DCEA COCCn1cnnc1[C@H](C)NC(=O)c1ccc(C#N)nc1 584891983 CXUUQDDZLHHHPC-JTQLQIEISA-N 300.322 0.682 30 50 DCEA Cc1c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)c[nH]c(=O)c1C#N 91644476 LVHAYOXYFSLVLU-QWHCGFSZSA-N 315.329 0.738 30 50 DCEA C/N=C(/O)c1cccc(OCC(=O)N2CCS(=O)CC2)c1 330482666 UMZXLNZHRJTVLA-UHFFFAOYSA-N 310.375 0.591 30 50 DCEA C=C(Cl)C[C@@H](NS(=O)(=O)c1cncc(OC)c1)C(=O)O 863421478 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Cn1c(N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)c(C#N)c(=O)n(C)c1=O 252477553 QRFOIMISNAUBOD-JMJZKYOTSA-N 304.350 0.181 30 50 DCEA N#Cc1cn(CC(=O)NCC2(c3ccccc3)CC2)c(=O)nc1O 585132175 QCFPDLXVMPEIJA-UHFFFAOYSA-N 324.340 0.669 30 50 DCEA N#Cc1c[nH]c(N2CCC3(CCNC(=O)CC3)CC2)nc1=N 670453659 CJWMEOKNNOBDBZ-UHFFFAOYSA-N 300.366 0.648 30 50 DCEA C=CCN1C[C@@H](C(=O)N2CCC(O)(CN(C)C)CC2)CCC1=O 952961179 SZOLIMQVPILFOS-AWEZNQCLSA-N 323.437 0.326 30 50 DCEA COC(=O)c1cc(C#N)c(N2CC3(CNC(=O)N3C)C2)nc1C 1857705785 VQEDNEDVQNROQX-UHFFFAOYSA-N 315.333 0.262 30 50 DCEA C[C@@H]1CN(c2nccnc2C#N)CCN1C[C@H](O)C(F)(F)F 121473835 XAGKICWSEFLUKO-KOLCDFICSA-N 315.299 0.782 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1 283243 NGDGUEBOYDSBLW-GFCCVEGCSA-N 320.257 0.964 30 50 DCEA C=CCN1C[C@@H](C(=O)NCCc2[nH]nc3c2CCCC3)CC1=O 67946691 BUQUFQVAYBKKKB-LBPRGKRZSA-N 316.405 0.982 30 50 DCEA COCCN(C)C[C@@H]1CN(c2nc(C)ccc2C#N)C[C@@H]1CO 92077412 WLKGBDKGRGONHS-HZPDHXFCSA-N 318.421 0.885 30 50 DCEA COC(=O)CN(C)S(=O)(=O)Cc1ccc(F)cc1C#N 253419352 MPWQZZYTUKGABQ-UHFFFAOYSA-N 300.311 0.632 30 50 DCEA CC[C@H]1CN(C(=O)c2cc(C#N)ccn2)C[C@H](C)S1(=O)=O 288605674 IJBWDJSTIDMTDF-JQWIXIFHSA-N 307.375 0.991 30 50 DCEA CN1CC2(CCN(C(=O)c3ccc(C#N)nc3)CC2)OCC1=O 1772810612 NISBENMGDHMOTN-UHFFFAOYSA-N 314.345 0.417 30 50 DCEA Cc1c(CN[C@H]2CCN(S(C)(=O)=O)C[C@H]2C)cc(C#N)n1C 252670526 KWSQQCGQGZLTAW-ABAIWWIYSA-N 324.450 0.965 30 50 DCEA C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)N1CCC(C(=O)O)CC1 582902193 HTTMSRPFYOVKKC-RYUDHWBXSA-N 318.395 0.209 30 50 DCEA O=C1CS/C(=N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)N1 1436824 JVBLVZQQQHQYCU-KGVSQERTSA-N 308.275 0.876 30 50 DCEA CC(C)(C)OC(=O)CO/N=C(\C(=O)O)c1csc(N)n1 22048947 XSQPXYAKVKORFJ-ZSOIEALJSA-N 301.324 0.872 30 50 DCEA in-vitro C[C@H]1C[C@@H](C)C[C@H](NC(=O)Cn2cc(C#N)c(O)nc2=O)C1 585121304 LMINVXCFRVSAKZ-IAZYJMLFSA-N 304.350 0.761 30 50 DCEA CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCC(N)=O)cc1 4821407 FLEJJSROUIMRPL-CQSZACIVSA-N 303.318 0.768 30 50 DCEA C#C[C@@H](C)NC(=O)NC1CCN(c2nccn(CC)c2=O)CC1 241719890 QQNKKGSVRKUJJR-GFCCVEGCSA-N 317.393 0.553 30 50 DCEA C#CCN(CC#C)C(=O)c1cc(-c2nn[nH]n2)c2n1CCCC2 2325806717 CCZBXZIFGUSQOW-UHFFFAOYSA-N 308.345 0.713 30 50 DCEA N#Cc1cn(CCC(=O)N2CCc3ccccc32)c(=O)nc1O 585141765 XRDOCZQAVUHTFC-UHFFFAOYSA-N 310.313 0.800 30 50 DCEA N#Cc1nccnc1N1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CO 1857722329 HZMMEPAWCKXUGY-GFOCRRMGSA-N 322.368 0.921 30 50 DCEA COC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1cc(F)cc(C#N)c1)C2 2356149931 YNMWBYFAVMIEGX-LRDDRELGSA-N 318.304 0.959 30 50 DCEA CC(C)CC(=O)N1CCC(N=c2nc(N)c(C#N)c[nH]2)CC1 584894183 INJRLGLZSVQROF-UHFFFAOYSA-N 302.382 0.801 30 50 DCEA CCN(C)C(=O)[C@@]12CCOC[C@@H]1CN(c1ncncc1C#N)C2 952895446 WESLVZACUSIOIG-XJKSGUPXSA-N 315.377 0.669 30 50 DCEA C=C(C)CS(=O)(=O)N[C@H]1CCc2nc(COC)nn2C1 189718029 MUIWIKBZGFDWQI-JTQLQIEISA-N 300.384 0.235 30 50 DCEA COC(=O)Cc1cc(=O)nc(/N=C(\N)Nc2ccc(C)cc2)[nH]1 18181601 MMRWPONEXHGXHR-UHFFFAOYSA-N 315.333 0.852 30 50 DCEA Cn1cnc2cc(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)cnc21 364990951 XAVGIITZHDPRAU-ZDUSSCGKSA-N 310.361 0.781 30 50 DCEA N#CC1CCC(CNC(=O)CN2CCCC[C@@H](O)C2=O)CC1 591722559 UGDYJZTVKYALJN-JXQTWKCFSA-N 307.394 0.806 30 50 DCEA C=C[C@@H]1CCN(C(=O)c2cn(CCCc3nc(=O)o[nH]3)nn2)C1 2325822202 JHHXGVIZXOJOBN-SNVBAGLBSA-N 318.337 0.235 30 50 DCEA CN1CCN([C@@H]2CCN(Cc3ccc(C#CCO)s3)C2)CC1 97515050 PVJBFSQYENLDBZ-OAHLLOKOSA-N 319.474 0.914 30 50 DCEA COCCn1cnnc1CCNC(=O)c1ccc(C#N)nc1 299786154 RMVKVXCNYCXCGD-UHFFFAOYSA-N 300.322 0.164 30 50 DCEA COc1cc2c(nn1)CCN(S(=O)(=O)CC1(C#N)CC1)C2 952887110 HSQFURBBPJOLKW-UHFFFAOYSA-N 308.363 0.477 30 50 DCEA C=CCN1C[C@H]2CN(c3ncc(F)c(NC)n3)C[C@@]2(C(=O)O)C1 1565510265 OSDKBDTYYRHXRW-BONVTDFDSA-N 321.356 0.666 30 50 DCEA C=C(C)CN1C(=O)[C@@](O)([C@@H]2SC(N)=NC2=O)c2ccccc21 17878866 YLTTUKFHJIYEGS-ABAIWWIYSA-N 317.370 0.754 30 50 DCEA CCOC(=O)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 59126 QFMXDCRJVYJMGY-UHFFFAOYSA-N 320.330 0.162 30 50 DCEA COc1cc(COS(C)(=O)=O)ccc1OS(C)(=O)=O 3124994 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DCEA C#C[C@H](C)NS(=O)(=O)c1cccc(NCc2ccn(C)n2)n1 1615051179 WDOFSZQRVREGTH-NSHDSACASA-N 319.390 0.727 30 50 DCEA N#Cc1ccc(C(=O)N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)cc1 1857704129 FIQPMUMQBWGMGK-WMLDXEAASA-N 313.357 0.661 30 50 DCEA c1ccc(CO[C@H]2[C@H]3O[C@@H]4O[C@@H]([C@]35CO5)[C@@]3(CO3)[C@@H]2O4)cc1 257358983 XSYHWBVNTUOYFO-JUSDVALNSA-N 304.298 0.590 30 50 DCEA Cn1ncc(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)n1 284590494 GZSIADWTBRITAY-ZDUSSCGKSA-N 324.344 0.218 30 50 DCEA C#CCCC1(CCC(=O)N2Cc3n[nH]cc3[C@@H]2C(N)=O)N=N1 2325894581 AJQMYJIJLFXCPW-GFCCVEGCSA-N 300.322 0.634 30 50 DCEA COc1nnc(N/C(O)=N/C[C@H]2CCCCS2(=O)=O)s1 328715423 CXFIWWYCALPQAY-SSDOTTSWSA-N 320.396 0.840 30 50 DCEA N#Cc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)c1 218903961 BJFFFJGOCGVTDO-OLZOCXBDSA-N 304.302 0.547 30 50 DCEA N#Cc1cccnc1N1CCC(NC(=O)c2cnc(O)cn2)CC1 223394683 PICALIUPQQQGDI-UHFFFAOYSA-N 324.344 0.848 30 50 DCEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2cn(CCN)nn2)C1 91892606 FIQNGFLRAHFMBG-CQSZACIVSA-N 307.354 0.120 30 50 DCEA CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(F)cc2C#N)C1 343143112 ODQCLMSFEBMRMF-RYUDHWBXSA-N 314.338 0.468 30 50 DCEA Cc1noc([C@@H]2CC(=O)N(C3CN(C(=O)C#CC(C)C)C3)C2)n1 864683065 IGBXIQWPFLFBSA-GFCCVEGCSA-N 316.361 0.564 30 50 DCEA C#CCCC1(CCC(=O)Nc2cn(C)c(=O)n(C)c2=O)N=N1 2325892146 BCFMMPQMFDRNBK-UHFFFAOYSA-N 303.322 0.378 30 50 DCEA C#CCCC1(CCC(=O)N2Cc3n[nH]cc3[C@H]2C(N)=O)N=N1 2325894582 AJQMYJIJLFXCPW-LBPRGKRZSA-N 300.322 0.634 30 50 DCEA CC(C)(C)c1ccc(C(=O)NCC(=O)NCC#CCO)cc1 282935505 PCUUAYKWRSDFIG-UHFFFAOYSA-N 302.374 0.826 30 50 DCEA C=CCN(C(=O)c1cc(C)nc(O)c1)[C@@H]1CCS(=O)(=O)C1 133396902 YSBULCVKFMGVNH-GFCCVEGCSA-N 310.375 0.911 30 50 DCEA Cc1cc(C#N)nc(N2CCC[C@@](O)(C(=O)N3CCCC3)C2)n1 408036128 PQPFYMRWXZEASG-INIZCTEOSA-N 315.377 0.610 30 50 DCEA COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)cc(OC)c1O 9109228 PDOHPXFQSLXGKB-MKMNVTDBSA-N 305.294 0.642 30 50 DCEA Cc1cnn(C[C@@H]2CN(C(=O)c3cc(C#N)ccn3)CCO2)c1 287444061 MVZFMMSIRWHZRY-AWEZNQCLSA-N 311.345 0.999 30 50 DCEA C[C@@H]1CC(=O)NCCN1CC(=O)NCc1ccc(C#N)cc1 371197985 ZLDYFGYJEZDEEK-GFCCVEGCSA-N 300.362 0.385 30 50 DCEA CCOC(=O)[C@@H]1CC2CC(C2)C[C@@H](OS(C)(=O)=O)C1=O 43198675 XLPXYGJILUKRIQ-JPPWEJMLSA-N 304.364 0.900 30 50 DCEA C[C@H](C#N)CN(C)C(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 330817186 RJOXWOCZZWSKEK-OSAQELSMSA-N 317.393 0.948 30 50 DCEA N#C[C@H]1CC[C@@H](NC(=O)N2CCC[C@@H](n3cc(CN)nn3)C2)C1 331826429 WWBHZZDQRWMFKR-OUCADQQQSA-N 317.397 0.776 30 50 DCEA COc1ccc(CN2CC[C@@](O)(Cn3ccnn3)C2)cc1C#N 585793348 QVYRGRVPNLAYJF-INIZCTEOSA-N 313.361 0.795 30 50 DCEA C=C(C)CN1CCC(/N=C(/O)N2CCN3CCOC[C@H]3C2)CC1 328587320 AFIPQRMEWYLWEN-MRXNPFEDSA-N 322.453 0.957 30 50 DCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCOC[C@H]2CC(=O)O)o1 72139140 FGDILEYBJMEXHF-LLVKDONJSA-N 321.329 0.718 30 50 DCEA C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)c2ccccn2)CC1 139004693 FALPEQZSWAXGSL-CQSZACIVSA-N 316.405 0.920 30 50 DCEA C#CCCC1(CCC(=O)N2CC3(C[C@@H]2CO)OCCO3)N=N1 2325892885 ONOFURKQHGQSCX-GFCCVEGCSA-N 307.350 0.678 30 50 DCEA COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc(OC)c1O 9636029 UDPAAUZNMIUCPL-MKMNVTDBSA-N 305.294 0.642 30 50 DCEA CN1CCO[C@H](CN(CC2CC2)/C(O)=N/Cc2ccnn2C)C1 328636235 NYQXQDOZSOFUTJ-HNNXBMFYSA-N 321.425 0.877 30 50 DCEA Cc1cn2c(n1)[C@@H](C/N=C(/O)Cn1ncn(C)c1=O)CCC2 329458254 QZUCXEFDPUZAAL-LLVKDONJSA-N 304.354 0.621 30 50 DCEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCCNC2=O)o1 952984636 XOVDPJKFOJPMQZ-LBPRGKRZSA-N 304.346 0.801 30 50 DCEA Cn1cc(CCCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)cn1 67850903 BNYAENBUWLIJHG-UHFFFAOYSA-N 309.329 0.928 30 50 DCEA C#CC[C@H]1NC(=O)N(C[C@@H](O)COCc2ccccc2)C1=O 225437831 VDBLHTAXJWNPBF-ZIAGYGMSSA-N 302.330 0.508 30 50 DCEA CN(C)S(=O)(=O)C[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1O 1616081583 FMFCEBVSKWZVHC-CABCVRRESA-N 323.418 0.242 30 50 DCEA C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(CCOC)C1 12301678 ZNHOYPCXVQZVCJ-AWEZNQCLSA-N 324.421 0.871 30 50 DCEA CN(CC(N)=O)C[C@H]1CN(c2c(Cl)cccc2C#N)CCO1 253398162 NSKDMKAQVRDRMD-LBPRGKRZSA-N 322.796 0.834 30 50 DCEA CCn1cc(C/N=C(/O)N2CCS(=O)(=O)C[C@@H](C)C2)cn1 329532981 XPOCGJLAUYAMCC-NSHDSACASA-N 314.411 0.684 30 50 DCEA CNc1cc(N2CCC[C@@H]2CNc2cc(C#N)cnn2)ncn1 596114987 PXHKVPBONVBDIK-GFCCVEGCSA-N 310.365 1.261 30 50 DCEA Cc1cc(C#N)c(N2C[C@H](CO)[C@H](CN(C)CCO)C2)nc1C 91636765 KJHJTBVDHUOHKQ-HZPDHXFCSA-N 318.421 0.539 30 50 DCEA Cc1cc(C[C@@H]2CN(C(=O)c3cc(C#N)cn3C)C[C@H]2O)on1 1704339616 NODDAUAYMYVAFK-IUODEOHRSA-N 314.345 0.869 30 50 DCEA C=C(C)Cn1c(NCCCOC)nc2c1c(=O)[nH]c(=O)n2C 12363836 OEHUEFKIUAAQES-UHFFFAOYSA-N 307.354 0.448 30 50 DCEA biogenic Cc1ccc(C#N)cc1S(=O)(=O)N[C@H](C)C[S@](C)=O 168100338 HDAJKMCFXZUGRW-MLCYQJTMSA-N 300.405 0.912 30 50 DCEA C=CCn1cc(CNC2CCN(S(C)(=O)=O)CC2)c(C)n1 55035994 XEVOUANPKDJDJV-UHFFFAOYSA-N 312.439 0.891 30 50 DCEA CN(C[C@@H]1CCCOC1)/C(O)=N/[C@H]1CCCS(=O)(=O)C1 329819353 GLMWGIPKSHABRB-RYUDHWBXSA-N 304.412 0.836 30 50 DCEA COC[C@@]1(C(N)=O)CCCN1C(=O)c1ccc(F)c(C#N)c1 591663703 QOHWNQSPVPUSLO-OAHLLOKOSA-N 305.309 0.804 30 50 DCEA Cc1cc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)n(C)n1 198194181 GLABJOMIRGCFFD-UHFFFAOYSA-N 300.322 0.412 30 50 DCEA COCc1nc(C/N=C(/O)N2C[C@H]3COC[C@@H](C2)O3)cs1 329687956 FXYNYZAHAKGICX-PHIMTYICSA-N 313.379 0.803 30 50 DCEA C=CCC[C@H](NC(=O)Cn1cc([N+](=O)[O-])cn1)C(=O)OCC 408520781 WXSWXSYWHBATBB-NSHDSACASA-N 310.310 0.805 30 50 DCEA C=C(C)CN1CCN(S(=O)(=O)N2CCC[C@@H]2COC)CC1 952963648 LKSYYWDUHJBXNE-CQSZACIVSA-N 317.455 0.536 30 50 DCEA C=CCOc1ccccc1OCC(=O)N[C@H]1CCC(=O)NC1=O 1857798139 QYDYWQROOAOGLD-NSHDSACASA-N 318.329 0.552 30 50 DCEA C=CCNC(=O)NC(=O)[C@H](C)SCCN1CCOCC1 342213060 VLTIMNLIANFMBD-NSHDSACASA-N 301.412 0.452 30 50 DCEA N#CCN(CC#N)C(=O)CCS(=O)(=O)Cc1ccccc1 2875963 FIMLVUULWSZFSZ-UHFFFAOYSA-N 305.359 0.867 30 50 DCEA C#CCCS(=O)(=O)N[C@@H]1C[C@@H](OCC)C12CCOCC2 367958679 RSSHWSYABSTAEP-CHWSQXEVSA-N 301.408 0.903 30 50 DCEA CCOC(=O)N1CCN(c2oc(CC(=O)OC)nc2C#N)CC1 1857798846 CYZQGEHFUZEAJA-UHFFFAOYSA-N 322.321 0.540 30 50 DCEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1cc(C)c(=O)[nH]c1=O 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0.028 30 50 DCEA CNC(=O)[C@]1(COC)CCCN1C(=O)c1ccc(C#N)c(C)n1 886078130 MWUXUOARBVOWSZ-MRXNPFEDSA-N 316.361 0.629 30 50 DCEA Cc1cc(C)c(C#N)c(N2CC[C@@H](N3CCOCC3)[C@H](O)C2)n1 71763197 JBIUUZBBIUFHCA-HZPDHXFCSA-N 316.405 0.842 30 50 DCEA CC1(C)OB(c2ccc(CO)c(S(C)(=O)=O)c2)OC1(C)C 202719949 QZDZTHLANDGZGY-UHFFFAOYSA-N 312.196 0.882 30 50 DCEA CC(=O)N1CCN(CC/N=C(/O)C23CCCN2CCC3)CC1 328779255 MBXSVCCYQQSQDE-UHFFFAOYSA-N 308.426 0.735 30 50 DCEA C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C 4316612 KHENRHAXIDSECG-UHFFFAOYSA-N 302.338 0.206 30 50 DCEA COC[C@H]1[C@@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]2CCO[C@H]21 1074592686 RHYUKNUNQFACMP-CBBWQLFWSA-N 322.386 0.886 30 50 DCEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3cccnc3N)C[C@H]2C1=O 77471205 YDIKLJCHGDHRTA-LRDDRELGSA-N 316.361 0.195 30 50 DCEA C=CCN1C[C@@H](C(=O)NCCN=c2cc[nH]cc2C)CC1=O 820474896 YABCUSKWSLKHQF-ZDUSSCGKSA-N 302.378 0.375 30 50 DCEA CN(C[C@H]1OCC[C@H]1c1nc[nH]n1)C(=O)c1ccc(C#N)n1C 952889339 ZLLQIMXRKKZIHS-DGCLKSJQSA-N 314.349 0.660 30 50 DCEA O=C(/N=C1\N=C(O)C[C@H]2C(=O)NCCN12)c1ccc(Cl)cc1 1275161 CTYXHTRYLBPKAZ-JTQLQIEISA-N 320.736 0.997 30 50 DCEA C=CCN1C[C@@]2(C(=O)O)CN(c3nc(C)cnc3C)C[C@H]2C1=O 77487267 KZBXPUJARWOHEW-BLLLJJGKSA-N 316.361 0.629 30 50 DCEA COCc1csc(N=C(O)N2CCN3CCOC[C@H]3C2)n1 328587417 PDWGERQXNMMNQG-LLVKDONJSA-N 312.395 0.851 30 50 DCEA COC1(OC)CCOC[C@H]1NC(=O)CNc1ccc(C#N)cc1 585128054 QPAIALIRAGSZNP-CQSZACIVSA-N 319.361 0.864 30 50 DCEA COC(OC)C(=O)N1CCN(c2ncc(C#N)cc2Cl)CC1 952877346 OHSMILHEODLNDJ-UHFFFAOYSA-N 324.768 0.874 30 50 DCEA C#CCCC1(CCNC(=O)c2cc3n(n2)C[C@H](C)NC3=O)N=N1 2325893648 NMUVIKWLQVOWEQ-JTQLQIEISA-N 314.349 0.710 30 50 DCEA C=CCN1CCN(C(=O)c2cc(CN3CCOCC3)on2)CC1 67947008 VYMZIAAWXHOUCS-UHFFFAOYSA-N 320.393 0.451 30 50 DCEA C=CCC(O)(CC=C)CN1CC(=O)N2CC[C@@H](O)C[C@H]2C1=O 65527737 BGSAXMZHHOKZQY-OLZOCXBDSA-N 308.378 0.064 30 50 DCEA N#Cc1c[nH]c(N2CCCN(C(=O)C3CCC3)CC2)nc1=N 1772808165 HMGWQQPLJLSWIJ-UHFFFAOYSA-N 300.366 0.600 30 50 DCEA CNC(=O)[C@@]1(COC)CCCN1C(=O)Cc1ccc(C#N)cc1 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322.330 0.390 30 50 DCEA C#CCOCCOC(=O)N1CCC[C@@H](c2nc(=N)n(C)[nH]2)C1 1875391735 FHUYWCYOZZPLRS-LLVKDONJSA-N 307.354 0.193 30 50 DCEA CN1CC[C@@H]2OCCN(S(=O)(=O)c3cncc(C#N)c3)[C@@H]2C1 289450399 AJHDNUILQODCMU-KGLIPLIRSA-N 322.390 0.047 30 50 DCEA CN1CCO[C@H](/C(O)=N/C[C@@H]2C[C@H](F)CN2c2cccnn2)C1 328631144 KCQSFQLBKUVEPQ-AVGNSLFASA-N 323.372 0.681 30 50 DCEA CC(C)(O)C#Cc1ccc(C(=O)NCC(=O)NC2CC2)cc1 952976862 MRDTWGSHQFZTQX-UHFFFAOYSA-N 300.358 0.817 30 50 DCEA C=CC[C@@]1(CO)CCCN(C(=O)[C@H]2CCCN(CC(N)=O)C2)C1 952960848 ZCUSKXHFASTIKF-WMLDXEAASA-N 323.437 0.361 30 50 DCEA C#CCCC1(CCC(=O)NC2CCN(CC(N)=O)CC2)N=N1 952883039 UBELZVSCRZTPEO-UHFFFAOYSA-N 305.382 0.408 30 50 DCEA N#Cc1ccc(S(=O)(=O)N2CC[C@H](n3ccnn3)C2)c(F)c1 585139400 VFWYQFHXUJYETP-NSHDSACASA-N 321.337 0.925 30 50 DCEA C#CCN(CC=C)c1nc2nonc2nc1N1CCOCC1 12076461 ZUOAONGKXZXZNZ-UHFFFAOYSA-N 300.322 0.475 30 50 DCEA Cc1nnc(N2C[C@@H](F)C[C@H]2CNC(=O)c2cc(C#N)c[nH]2)o1 328653952 XCLULVHMSOCBSP-QWRGUYRKSA-N 318.312 0.925 30 50 DCEA CN1CC(N2C[C@@H](C(=O)N3Cc4cccc(C#N)c4C3)CC2=O)C1 952888300 PDZCTVCLGDTPTH-AWEZNQCLSA-N 324.384 0.563 30 50 DCEA OCC(CO)(CO)/N=C/c1cc(Br)ccc1O 13126620 VYXIAZMAMSTAGX-YIXHJXPBSA-N 304.140 0.289 30 50 DCEA COCCN1C[C@@H](CNC(=O)c2ccc(C#N)cc2)CC1=O 223371804 LIIGIUNXOUWJOQ-CYBMUJFWSA-N 301.346 0.783 30 50 DCEA CS(=O)(=O)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1COC(=O)N1 226096859 KXQMITSNQQNKDW-UWVGGRQHSA-N 316.291 0.721 30 50 DCEA Cc1nc(CN2CCN(C(=O)c3ccc(C#N)nc3)CC2)no1 252499206 RWZVKKXCGSTLDC-UHFFFAOYSA-N 312.333 0.603 30 50 DCEA CCOC(=O)c1cc(CN=c2cc(C#N)nc(CC)[nH]2)[nH]n1 1875347855 UKTWQTBAIHFVIV-UHFFFAOYSA-N 300.322 0.844 30 50 DCEA O=C1Nc2ccc(Br)cc2/C1=N\Nc1nnn[nH]1 4785895 AELJMJWXZVRIJO-UHFFFAOYSA-N 308.099 0.731 30 50 DCEA Cc1nnc(N2C[C@H](n3ccnn3)[C@H](N(C)C)C2)c(C#N)c1C 858757495 NIINAPOICBSKDR-KGLIPLIRSA-N 312.381 0.548 30 50 DCEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(c3cn[nH]c3)C2)N=N1 2325886996 PTIIDNWPKNUPMT-NSHDSACASA-N 314.349 0.844 30 50 DCEA C[C@H](CC#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 194653429 UZDWBGUPHLJFPV-BZNIZROVSA-N 314.345 0.872 30 50 DCEA CC(C)(C)c1ccc(C(=O)NCC(=O)N[C@H](C#N)CO)cc1 408522477 JTRCXHCNAUYRIP-CYBMUJFWSA-N 303.362 0.715 30 50 DCEA C[C@@H]1CN(c2nccnc2C#N)CCN1C[C@@H](O)C(F)(F)F 248400161 XAGKICWSEFLUKO-MWLCHTKSSA-N 315.299 0.782 30 50 DCEA Cc1n[nH]c(/N=C(\O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1 23338447 BVQREFGRIVTHJK-LLVKDONJSA-N 322.369 0.229 30 50 DCEA COCCN1C(=O)N[C@@H]2CN(c3ccc(C#N)cn3)CC[C@@H]21 299745522 ZWNHNGWRCPUFCY-OLZOCXBDSA-N 301.350 0.572 30 50 DCEA C=C[C@@H]1OCC[C@H]1Nc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 596265747 OWDJDMLOZOQLKA-KOLCDFICSA-N 313.335 0.998 30 50 DCEA Cn1cc(N=C(O)N[C@@]2(CO)CCOC2)c(C(F)(F)F)n1 331320061 ITZNWUFFGRAYHS-SNVBAGLBSA-N 308.260 0.725 30 50 DCEA C=C(C)Cn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C 266818 SJEKDZWQYOXUBE-UHFFFAOYSA-N 308.363 0.681 30 50 DCEA CC(C)(C)OC(=O)CCOCCOCCOCCOCC=O 96503552 SCAAICMVIUVGGM-UHFFFAOYSA-N 320.382 0.984 30 50 DCEA in-vitro CN1CCN(C(=O)[C@H]2CCCN(c3cnccc3C#N)C2)CC1 362335353 KFZSEKFREKKSSS-HNNXBMFYSA-N 313.405 0.944 30 50 DCEA C#CCCC1(CCC(=O)N[C@@H](Cc2nccn2C)C(=O)O)N=N1 2325887143 WAOWWRGJIBWZHZ-NSHDSACASA-N 317.349 0.888 30 50 DCEA COCCO[C@@H]1COCC[C@@H]1/N=C(/O)N1CCCO[C@H](C)C1 330183317 PVSGSRRWHIHZER-HZSPNIEDSA-N 316.398 0.832 30 50 DCEA CC1(C)CCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1 602091239 XSNAEKSCUPKXGN-UHFFFAOYSA-N 304.350 0.859 30 50 DCEA COC1(c2ncnn2C)CN(c2ccc([N+](=O)[O-])cc2C#N)C1 1776005331 HNUGIFMPFRWDTL-UHFFFAOYSA-N 314.305 0.957 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc([N+](=O)[O-])cc1 291222 INOVENCOHBPRSS-GFCCVEGCSA-N 306.274 0.872 30 50 DCEA N#CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)CC1 72462836 YYVTUFKDSVFONX-UONOGXRCSA-N 319.405 0.902 30 50 DCEA CCC/C(NCCO)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100163000 BJYFBFGBXBDJKT-RSKUSDAESA-N 311.378 0.980 30 50 DCEA Cn1c(N2CCC[C@@H]2c2ccco2)c(C#N)c(=O)n(C)c1=O 116262777 XPGMCLNHHHNWMH-LLVKDONJSA-N 300.318 0.890 30 50 DCEA C[C@H]1NC(=O)CC[C@H]1NC(=O)C1CN(c2ccccc2C#N)C1 888100953 GUBLUEJGXAIOSQ-BXUZGUMPSA-N 312.373 0.778 30 50 DCEA C=CCCS(=O)(=O)N1CCCC[C@H](N2CCN(C)CC2)C1 170592947 JAQJDTQDZRBRCP-HNNXBMFYSA-N 315.483 0.994 30 50 DCEA Cc1ccc(C#N)c(N2CCC[C@](O)(Cc3nncn3C)C2)n1 886065560 LVFIODVMFIMPCU-INIZCTEOSA-N 312.377 0.964 30 50 DCEA COc1cccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)c1 15319197 UBYHRJXKBPDDTK-SNPRPXQTSA-N 310.313 0.884 30 50 DCEA CN1CCO[C@H](C/N=C(/O)N2CCC(c3nncn3C)CC2)C1 329110891 QQKIDAIYBVZDSU-CYBMUJFWSA-N 322.413 0.239 30 50 DCEA N#Cc1cc2n(n1)CCCN(CC(=O)NC[C@@H]1CCCO1)C2 826805693 QKNCNTXDVWLITO-AWEZNQCLSA-N 303.366 0.256 30 50 DCEA C#CCCC1(CCC(=O)NCCN2CCN(C(C)=O)CC2)N=N1 952881247 KYOMSMLOHOMSAD-UHFFFAOYSA-N 319.409 0.622 30 50 DCEA Cn1nc(O)cc1C(=O)N1CCN(c2cnccc2C#N)CC1 1875294966 ZOIPFGTXBOLDTQ-UHFFFAOYSA-N 312.333 0.355 30 50 DCEA CC(C)OCC(=O)N1CCN(C(=O)COC(C)C)[C@@H](C#N)C1 585125210 KNCVMYXYPRLFCQ-ZDUSSCGKSA-N 311.382 0.399 30 50 DCEA C=CCN(C)S(=O)(=O)NC1=NC(=O)NC1=C(Cl)Cl 1857800920 RJFNHFGARZPSTM-UHFFFAOYSA-N 313.166 0.707 30 50 DCEA CCn1cc(CN2CCC(NS(C)(=O)=O)CC2)cc1C#N 77376241 QOXDJKCGNZVUHH-UHFFFAOYSA-N 310.423 0.893 30 50 DCEA C=CCS(=O)(=O)N[C@@H]1CC(=O)N(CCc2ccccc2)C1 15075594 GGFHUOWSUPPTHY-CQSZACIVSA-N 308.403 0.935 30 50 DCEA C#CCCC1(CCC(=O)NCC(=O)N=c2ccn(C)[nH]2)N=N1 2325894710 JUZUEFILABSDNU-UHFFFAOYSA-N 302.338 0.252 30 50 DCEA C=C(C)[C@@H]1OCC[C@@H]1C(=O)NS(=O)(=O)Cc1ccon1 1875284164 NRZZWTRPXXRGDZ-QWRGUYRKSA-N 300.336 0.602 30 50 DCEA C=CCNC(=O)[C@@H]1CN(S(=O)(=O)CC)c2ccccc2O1 13683104 PRXKPGUAANEPKZ-ZDUSSCGKSA-N 310.375 0.906 30 50 DCEA C=CCC(O)(CC=C)[C@H](C)NS(=O)(=O)N1CCN(C)CC1 670464638 YHTUXWPIOSJPRH-ZDUSSCGKSA-N 317.455 0.340 30 50 DCEA C=CCCS(=O)(=O)N1CCC[C@H]1CN1CCC[C@H]1CO 230183885 RNSPKIQXJSOLPU-KBPBESRZSA-N 302.440 0.813 30 50 DCEA CCN(CC)CC(=O)N1CCN(c2cnc(C#N)cn2)CC1 123765863 BBOZQOPSGSFNML-UHFFFAOYSA-N 302.382 0.339 30 50 DCEA C=CC[C@@]1(CO)CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1 91725344 CADVXWFHMZOJDI-MRXNPFEDSA-N 321.377 0.022 30 50 DCEA CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)OCC1=O 670468409 CYSMNCDSHUGHCE-UHFFFAOYSA-N 302.378 0.720 30 50 DCEA CNC(=O)CN1CCCN(C[C@@H](O)c2ccc(C#N)cc2)CC1 363846754 NBQKOYZSAXLXRE-MRXNPFEDSA-N 316.405 0.345 30 50 DCEA COc1cc(OC)cc(S(=O)(=O)N2CCOC[C@H]2C#N)c1 268944926 GVARVMINXNBORX-SNVBAGLBSA-N 312.347 0.617 30 50 DCEA CC(C)(C)OC(=O)CCOCCOCCOS(C)(=O)=O 79016539 SXMMBKJCRVIEEX-UHFFFAOYSA-N 312.384 0.728 30 50 DCEA in-vitro Cc1cccc(S(=O)(=O)N2CCC[C@H]3C(=O)NC[C@H]32)c1C#N 225584766 AVXLXJMDWXUVMW-DGCLKSJQSA-N 319.386 0.766 30 50 DCEA CCOC(=O)/C(=N/Nc1cc(C(N)=O)ccc1OC)C(C)=O 431555 XUHJYOMWJMXVQJ-SFQUDFHCSA-N 307.306 0.714 30 50 DCEA N#CCc1cccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)O)c1 619471385 LOPILICUIOZWDZ-GFCCVEGCSA-N 310.331 0.227 30 50 DCEA CO[C@@H]1CN(c2nnc(C)c(C)c2C#N)C[C@H]1c1cn(C)nn1 886079865 KIBBIOBLKGWZFF-GXTWGEPZSA-N 313.365 0.712 30 50 DCEA Cc1ccc2nc(N=C3NCN(CCO)CN3)nc(C)c2c1 19330319 IOGYBNOAYDVDPS-UHFFFAOYSA-N 300.366 0.636 30 50 DCEA COc1nc2ccn(CC(=O)NC(C)C)c(=O)c2cc1C#N 67946738 XBDJINNLUQYINW-UHFFFAOYSA-N 300.318 0.801 30 50 DCEA C#C[C@H](CO)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 408522084 CPKMQUNSJBMMRX-CQSZACIVSA-N 302.374 0.824 30 50 DCEA C=CCOc1ccccc1OCC(=O)N[C@@H]1CCC(=O)NC1=O 1857798138 QYDYWQROOAOGLD-LLVKDONJSA-N 318.329 0.552 30 50 DCEA N#Cc1ccc(-c2cc(N3CCN(C(=O)[C@@H]4CO4)CC3)n[nH]2)cc1 1875372739 LVXCNNVXXVXPJU-HNNXBMFYSA-N 323.356 0.996 30 50 DCEA C[C@@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)c1cccc(C#N)c1 1772702257 UZNONRWXVPATOH-YPMHNXCESA-N 319.386 0.942 30 50 DCEA COc1cc([C@@H]2NC(=S)N[C@H](O)[C@@H]2C#N)cc(OC)c1OC 19865116 FWMDAOLPUZTDEY-YDEJPDAXSA-N 323.374 0.689 30 50 DCEA CO[C@H](CS(=O)(=O)Nc1ncc(C#N)s1)[C@@H]1CCOC1 594719311 AFKWLQCFOWRQLP-PSASIEDQSA-N 317.392 0.808 30 50 DCEA COCCN(C)CCC(=O)N1CCCn2nc(C#N)cc2C1 670464662 XPIZHNZCDVZRGN-UHFFFAOYSA-N 305.382 0.455 30 50 DCEA C=CC[C@]1(CO)CCCN(C(=O)[C@H]2CCCN(CC(N)=O)C2)C1 952960849 ZCUSKXHFASTIKF-YOEHRIQHSA-N 323.437 0.361 30 50 DCEA N#Cc1cc(CN2CCCN(C(=O)[C@@H]3CCOC3)CC2)c[nH]1 1775979164 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284747324 XEBKJMCRABNIDF-INIZCTEOSA-N 311.345 0.817 30 50 DCEA C#C[C@H]1COCCN1C(=O)CN1C(=O)COc2ccccc21 491784351 PKFCTSLEPJQFSU-LBPRGKRZSA-N 300.314 0.273 30 50 DCEA C=CCN1C[C@@H]2[C@H](CNC(=O)c3nonc3C)[C@H]3CC[C@]2(C1)O3 1857733789 YMHUYMAQAWCQNV-VPWBDBDCSA-N 318.377 0.773 30 50 DCEA Cn1c(NC[C@H]2CCCn3ccnc32)c(C#N)c(=O)n(C)c1=O 369765988 JGSBDZFCXBHUCV-SNVBAGLBSA-N 314.349 0.142 30 50 DCEA C=C(Cl)C[C@@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O 863421979 YBYWOTKJFZOMFS-MRVPVSSYSA-N 307.759 0.901 30 50 DCEA C=CCNC(=O)[C@H](C)N1CCCN(C(=O)c2ccncc2)CC1 363619155 LCXFMZSCWJLJFO-AWEZNQCLSA-N 316.405 0.920 30 50 DCEA CN1CCN(CC2(CNC(=O)c3cc(C#N)c[nH]3)CC2)CC1 534590148 RZLCVPVQMFSGKI-UHFFFAOYSA-N 301.394 0.644 30 50 DCEA COC(=O)CN1CCN(C(=O)CNc2ccc(C#N)cc2)CC1 356924332 DXLANGRTXJLVBX-UHFFFAOYSA-N 316.361 0.287 30 50 DCEA Cc1c(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc(C#N)n1C 584886049 AQEHIMFAKUEGBF-HOTGVXAUSA-N 304.394 0.083 30 50 DCEA N#Cc1cc(F)cc(C(=O)N2CC[C@@]3(CNC(=O)CO3)C2)c1 1772813139 XDCFUSUFRAOBQZ-OAHLLOKOSA-N 303.293 0.428 30 50 DCEA N#Cc1ccc([C@H](O)CN2CCO[C@H](Cn3ccnn3)C2)cc1 878984919 BZFUAMHLKNDKGY-JKSUJKDBSA-N 313.361 0.584 30 50 DCEA C#CCNC(=O)CN1CCCN(C(=O)c2ccoc2Cl)CC1 192417708 BGPVKQIKSIOPPS-UHFFFAOYSA-N 323.780 0.830 30 50 DCEA CNC(=O)NC1CN(C(=O)C(C)(C)Oc2ccc(C#N)cc2)C1 225766589 OEJUWUDCUBKBGW-UHFFFAOYSA-N 316.361 0.855 30 50 DCEA O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21 100897889 LGTBDMBBPVNDSZ-UHFFFAOYSA-N 321.764 0.833 30 50 DCEA in-vitro CCN1CCN(C(=O)C2(/C(O)=N/C)CC2)C[C@@H]1c1ncc[nH]1 328614971 AOYVOIOWWJNWGO-LLVKDONJSA-N 305.382 0.981 30 50 DCEA CN(CCC#N)C(=O)CCN1CCc2ccccc2[C@H]1C(N)=O 374512173 ZPDMOUJFYACAQW-INIZCTEOSA-N 314.389 0.833 30 50 DCEA C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1C1CCCC1 12591487 SBAPIOWAXWAHDR-OAHLLOKOSA-N 303.406 0.767 30 50 DCEA C[C@@H]1CN(c2ccncc2C#N)C[C@H]1C(=O)N1CCOCC1 408473626 DPUAHZNYBJVJFZ-TZMCWYRMSA-N 300.362 0.884 30 50 DCEA C#CCNC(=O)c1ccc(N2C[C@@H](C(N)=O)CC[C@@H]2C)nc1 195574985 DYMWGCXTSXXTHT-AAEUAGOBSA-N 300.362 0.535 30 50 DCEA Cn1cnn(CCC(=O)NC2(c3cccc(C#N)c3)CC2)c1=O 293238338 CUTASFQIUWFRQO-UHFFFAOYSA-N 311.345 0.649 30 50 DCEA Cc1nc(-c2cc(C#N)c(O)nc2C)n(C[C@H]2COCCO2)n1 2356154200 MGOYBUGVTWMCHD-LBPRGKRZSA-N 315.333 0.950 30 50 DCEA O=S(=O)(/N=C(\O)NC1CCCCCC1)N1CCOCC1 44123372 BMZNLUIOEGWZJC-UHFFFAOYSA-N 305.400 0.790 30 50 DCEA N#CC1(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCCCO)C2)CC1 216926068 YYVTUFKDSVFONX-KGLIPLIRSA-N 319.405 0.902 30 50 DCEA CCS(=O)(=O)N1CC(C/N=C(/O)[C@@]2(C)CCC(O)=NC2)C1 328824706 PUABLQFDZMZSTQ-ZDUSSCGKSA-N 317.411 0.981 30 50 DCEA CCc1nc([C@@H]2C[C@@H](O)[C@@H](CNC(=O)C#CC3CC3)C2)n[nH]1 685943598 ZAFCNUZPIJUTNF-YNEHKIRRSA-N 302.378 0.751 30 50 DCEA O=C1O[C@@H](CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1 19203852 YVQVOQKFMFRVGR-NGPAHMQLSA-N 324.293 0.675 30 50 DCEA world CNCCN1C(=O)CC[C@H]2CN(C(=O)C3(C#N)CC3)CC[C@H]21 72422960 ZXHGIYZUPRHVDO-QWHCGFSZSA-N 304.394 0.349 30 50 DCEA COC(=O)[C@]12[C@@H]3[C@H]4CC[C@H]5[C@@H]3[C@]1(C(=O)OC)[C@H]1C[C@H]2[C@@]42O[C@@]512 257356278 HEOIBYSBMUHRQF-IYZPTYJTSA-N 302.326 0.762 30 50 DCEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCOC[C@H]1C(=O)O 299744487 SOLUDMULPOJYBF-JQWIXIFHSA-N 304.302 0.638 30 50 DCEA Cn1nnc(C/N=C(/O)[C@H]2CCCN(C(=O)N3CCCC3)C2)n1 328587985 KZYVCNPFAONAHK-NSHDSACASA-N 321.385 0.594 30 50 DCEA C[C@H]1CC(=O)NCCN1CC(=O)NCc1ccc(C#N)cc1 371197987 ZLDYFGYJEZDEEK-LBPRGKRZSA-N 300.362 0.385 30 50 DCEA C=CCN(C1CC1)S(=O)(=O)C[C@H]1CCN(S(C)(=O)=O)C1 583652061 ZCGURULXAPQELE-NSHDSACASA-N 322.452 0.248 30 50 DCEA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3cc(C)ncc3C#N)C2)C1 888098225 BYVYLOUBJSLJDJ-LLVKDONJSA-N 313.361 0.045 30 50 DCEA CCOCCN1CCN(CC(=O)N[C@](C)(C#N)C2CC2)C[C@H]1C 252321639 UJQMQQZEGSSWRO-RHSMWYFYSA-N 322.453 0.837 30 50 DCEA CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCNC2=O)c1 534575278 PTIPICFUDPSMKX-CQSZACIVSA-N 300.358 0.817 30 50 DCEA C[C@@H](C(=O)NCCn1cc(C#N)c(O)nc1=O)c1ccccc1 585131092 LPFKBJAXKSPKTB-LLVKDONJSA-N 312.329 0.740 30 50 DCEA CCC#CCN1CCCN(C(=O)[C@H]2CC(=O)N(CC)C2)CC1 1772804901 DVJXRXQWADEUME-HNNXBMFYSA-N 305.422 0.803 30 50 DCEA C#CCCC1(CCNC(=O)Cn2c(C)cc(C)nc2=O)N=N1 2325887395 NNCXJPUXUXBMOL-UHFFFAOYSA-N 301.350 0.942 30 50 DCEA C=CCn1cc(CN2CCN(CC(=O)OC)C(=O)[C@@H]2C)c(C)n1 55183227 LLZPXDHGLNRIMW-ZDUSSCGKSA-N 320.393 0.583 30 50 DCEA CCN1CCN(Cc2c[nH]c(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 77386630 CPXZQKLRNQJKBU-KGLIPLIRSA-N 308.407 0.189 30 50 DCEA CCc1cc(C#N)ccc1NC(=O)N1CCO[C@H](C(N)=O)C1 95523228 XJNUITLFVYCDJR-ZDUSSCGKSA-N 302.334 0.839 30 50 DCEA N#Cc1ccc(-c2cc(N3CCN(C(=O)[C@H]4CO4)CC3)n[nH]2)cc1 1875372740 LVXCNNVXXVXPJU-OAHLLOKOSA-N 323.356 0.996 30 50 DCEA CO[C@@H]1CN(Cc2cc(C#N)n(C)c2)C[C@H]1c1cn(C)nn1 886093683 AKGDCZQQWGYHCW-DZGCQCFKSA-N 300.366 0.640 30 50 DCEA Cc1c(C#N)c(O)[nH]c(=O)c1Cc1c(C)c(C#N)c(O)[nH]c1=O 6694184 QLDYKAAPXWQPES-UHFFFAOYSA-N 312.285 0.425 30 50 DCEA N#Cc1ncccc1S(=O)(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O 373014613 OGVYIZIQQSJGOT-KWBADKCTSA-N 320.374 0.228 30 50 DCEA CN1CCO[C@@H]2CN(/C(O)=N/Cc3noc(C4CC4)n3)C[C@@H]21 328919489 LKROPYZXSQHMEQ-WDEREUQCSA-N 307.354 0.376 30 50 DCEA C=CC[C@]1(CO)CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1 91725346 CADVXWFHMZOJDI-INIZCTEOSA-N 321.377 0.022 30 50 DCEA COc1ccccc1NN=C(C(=O)N1CCOCC1)C(N)=S 263629808 IWMBEZZGBBRAGR-UHFFFAOYSA-N 322.390 0.608 30 50 DCEA CNC(=O)C[C@]1(O)CCCN(C(=O)c2ccc(F)c(C#N)c2)C1 591671232 QHAYWJBILNNLKC-MRXNPFEDSA-N 319.336 0.801 30 50 DCEA C=CC[C@]1(CO)CCCN(S(=O)(=O)N2CCOCC2)C1 91486606 WWGYNPLKESCEKU-ZDUSSCGKSA-N 304.412 0.214 30 50 DCEA O=C(Cc1ccc(-c2nncnn2)cc1)ON1C(=O)CCC1=O 575409804 ORWDYVDDJMYIQA-UHFFFAOYSA-N 313.273 0.083 30 50 DCEA CNC(=O)[C@]12CCOC[C@H]1CN(c1cc(C)ncc1C#N)C2 952852401 KAUYTEQEIAULDO-CJNGLKHVSA-N 300.362 0.851 30 50 DCEA C#CCOCCOC(=O)N[C@H]1CC(=O)N(C2CCN(C)CC2)C1 1776005279 FTHRZYPYPCLEHT-ZDUSSCGKSA-N 323.393 0.058 30 50 DCEA COC[C@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)O 158606959 BLWXRPYHAIYWIN-VIFPVBQESA-N 302.283 0.075 30 50 DCEA N#Cc1ccc(N2CC[C@H](NC(=O)c3cnccn3)[C@@H](O)C2)nc1 1051603893 ARQMMUZDQMNQKN-JSGCOSHPSA-N 324.344 0.113 30 50 DCEA C#C[C@](C)(CC)NC(=O)c1cnn2c1S(=O)(=O)N(C)CC2 1336646930 NRQGVIQHZHMZSS-CYBMUJFWSA-N 310.379 0.049 30 50 DCEA CC(C)(C)OC(=O)N1CCN(c2ccc(C#N)nn2)[C@H](CO)C1 1775989422 AMENHPUPKVEBOF-LBPRGKRZSA-N 319.365 0.766 30 50 DCEA C#CCCC1(CCNC(=O)c2nc(C)n(-c3nc[nH]n3)n2)N=N1 2325887082 SZWXIWPANZSYFQ-UHFFFAOYSA-N 313.325 0.389 30 50 DCEA N/C(=N/C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1 13548421 KXDROGADUISDGY-UHFFFAOYSA-N 319.756 0.539 30 50 DCEA aggregator,biogenic,in-vitro COCCOCCOCCOCCOCCOCCS 90556286 FCNSUDTWFXNQBG-UHFFFAOYSA-N 312.428 0.646 30 50 DCEA N#Cc1cccc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)n1 91915334 YTZHNMGLBCXGQM-ZIAGYGMSSA-N 302.378 0.330 30 50 DCEA C#C[C@H](C)NS(=O)(=O)c1ccc2c(c1)CCN(C(C)=O)CC2 225449588 IHRWZTILBFYGIX-LBPRGKRZSA-N 320.414 0.934 30 50 DCEA Cc1ccn2ncc(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)c2n1 377674656 OINLYQSJFYSYKE-CYBMUJFWSA-N 310.361 0.850 30 50 DCEA C#CC[C@H](CO)NC(=O)N[C@H]1C[C@H](OCC)C12CCOCC2 864095714 XRYYUBCAYYAYOM-RDBSUJKOSA-N 310.394 0.644 30 50 DCEA CN1CC(=O)OB(c2cccc(C(F)(F)F)c2)OC(=O)C1 170151465 LLURJNPFJFOREC-UHFFFAOYSA-N 301.029 0.432 30 50 DCEA Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](C2)OCCN3C)c1C#N 151290578 OXLGYDLAQVKNCK-UONOGXRCSA-N 321.402 0.570 30 50 DCEA CCOC[C@H](O)CN1CCN(c2snc(C)c2C#N)CC1 287592859 YCAMQSRWXYXPKK-GFCCVEGCSA-N 310.423 0.843 30 50 DCEA Cc1nc2c(c(=O)n1C)CCN(C(=O)c1ccc(C#N)nc1)CC2 299771843 WCDSRYXDXJLXTG-UHFFFAOYSA-N 323.356 0.596 30 50 DCEA CC1(C)C[C@]1(C#N)C(=O)N1CCN(CC(F)(F)CO)CC1 2325780522 PPPMCSYGBCBHCV-ZDUSSCGKSA-N 301.337 0.698 30 50 DCEA N#C[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]4[C@H]1n1c(=O)n(-c4ccccc4)c(=O)n1[C@H]5[C@H]32 247657359 QEPCQZQGDIKQOM-BIRQLRRESA-N 304.309 0.542 30 50 DCEA C=C[C@@H](O)C(=O)N1CCCN(Cc2ccc(OC)cc2)C(=O)C1 613571066 MDJFMSGSDZTWPD-OAHLLOKOSA-N 318.373 0.803 30 50 DCEA COCCS(=O)(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 181601029 BGSJOPRUPVPWPA-HNNXBMFYSA-N 323.418 0.845 30 50 DCEA COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 3818629 JIRXORZYIXSWOB-UHFFFAOYSA-N 316.379 0.847 30 50 DCEA in-vivo CCOC(=O)[C@@]1(C)OS(=O)(=O)O[C@@H]1[C@H]1COC(C)(C)O1 114548388 UYMLTUZYEYHYHO-XLDPMVHQSA-N 310.324 0.120 30 50 DCEA in-vitro CC1(C)OB(c2cnc(S(C)(=O)=O)c(F)c2)OC1(C)C 261507659 KVAQSAHEDYCSHY-UHFFFAOYSA-N 301.148 0.923 30 50 DCEA CN(C)C[C@@H]1COCCN(S(=O)(=O)c2cccc(C#N)c2)C1 826791867 ZFHNKBUFMFVXEZ-AWEZNQCLSA-N 323.418 0.757 30 50 DCEA C/C(I)=C\B1OC(=O)CN(C)CC(=O)O1 169794862 ZOQPQZAYZJLBDE-ZZXKWVIFSA-N 322.895 0.384 30 50 DCEA CC(C)N1CCNC(=O)[C@H]1CC(=O)N1CCC(C)(C#N)CC1 670467466 SPEPHINXVAEUBA-CYBMUJFWSA-N 306.410 0.738 30 50 DCEA N#Cc1ccc(NC(=O)NC2CCN(S(N)(=O)=O)CC2)cc1 1260079318 JWTQNJLDPOZZNM-UHFFFAOYSA-N 323.378 0.348 30 50 DCEA C=CC(=O)N(C)CC(=O)N(C)C[C@H](O)c1ccc(C#N)cc1 1875366261 FVGQVEZVIHXUFE-AWEZNQCLSA-N 301.346 0.694 30 50 DCEA N#Cc1cccnc1N1CCC(N2C[C@@H](C(=O)O)CC2=O)CC1 65423249 HNQNVXUDCANIRB-LBPRGKRZSA-N 314.345 0.855 30 50 DCEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H](N)COC)CC2 91914974 MMWKNFKTBKTFDF-CYBMUJFWSA-N 309.410 0.377 30 50 DCEA CN(CC(N)=O)C[C@H]1CN(c2ncc(C#N)cc2Cl)CCO1 275571541 GWSWKLJIPNSAGB-NSHDSACASA-N 323.784 0.229 30 50 DCEA N#CCOc1ccc(CN2CCC[C@](O)(CC(N)=O)C2)cc1 818235944 XPMLAYYMVHHFNW-INIZCTEOSA-N 303.362 0.791 30 50 DCEA C#C[C@](C)(CC)OC[C@H](O)CN1CCN(C(=O)OCC)CC1 12421470 BWJQOGPWNTZTDN-GDBMZVCRSA-N 312.410 0.940 30 50 DCEA Cc1[nH]c(C#N)cc1C(=O)N[C@@H]1CCC[C@@H]1N1CC[C@H](O)C1 591693417 KLVJTXDIJDRLOF-CFVMTHIKSA-N 302.378 0.912 30 50 DCEA C[N+](C)=C(N1CCOCC1)n1n[n+]([O-])c2cc(Cl)ccc21 71772145 PEXWMLPPLNYKTP-UHFFFAOYSA-N 310.765 0.132 30 50 DCEA C[C@H](O)CN1CCN(C(=O)COc2cccc(C#N)c2)CC1 729926052 NZEFDKMVTPNMBP-ZDUSSCGKSA-N 303.362 0.462 30 50 DCEA CN(C)C(=O)C[C@@]1(O)CCCN(Cc2cc(C#N)n(C)c2)C1 886097014 RFRGNSKTIPHJSX-INIZCTEOSA-N 304.394 0.702 30 50 DCEA C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CC)n(C)c1=O 10387073 CSJCZSUTHBUVRZ-JTQLQIEISA-N 316.365 0.860 30 50 DCEA C=CCN1CCC(NC(=O)c2nc3nccc(C)n3n2)CC1 264529692 ZQVUNLTXXMPJJM-UHFFFAOYSA-N 300.366 0.813 30 50 DCEA CC1(C)OB(c2cccc(S(N)(=O)=O)c2F)OC1(C)C 307461011 BETJONSUJDXRHF-UHFFFAOYSA-N 301.148 0.772 30 50 DCEA N#Cc1c(F)cccc1N1CCN([C@]2(C(N)=O)CCOC2)CC1 886079438 AEMZMWSSIYHWDH-MRXNPFEDSA-N 318.352 0.464 30 50 DCEA O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cccs2)C1 23634008 FWIWMCRIQLUIPC-JMUHATKESA-N 303.434 0.733 30 50 DCEA CC1=C2C(=NC(=O)[C@@H](C#N)[C@@]23C(=O)Nc2ccc(C)cc23)NN1 585145664 SUUULCGIEGQWEG-QLJPJBMISA-N 307.313 0.645 30 50 DCEA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCC#N 2082133 RIDYVMYMSJPQDQ-UHFFFAOYSA-N 302.088 0.502 30 50 DCEA Cc1cccc(NC(=O)C(=O)N2CCCN(C)CC2)c1C#N 161966848 UKPYCOPSQHGXMM-UHFFFAOYSA-N 300.362 0.969 30 50 DCEA CN(CCCc1[nH][nH]c(=N)c1C#N)C(=O)C[C@H]1C[C@@H](N)C1(C)C 2325848150 ANQJAWABNAYGDL-ZWNOBZJWSA-N 318.425 0.848 30 50 DCEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CC(F)(F)F)C[C@H]2C1=O 72454205 NTSNMUJBKKCJRQ-QPUJVOFHSA-N 320.267 0.496 30 50 DCEA C=CCn1cc(C(=O)N2CCc3nnc(N(C)C)cc3C2)nn1 952886666 DTQUKDBOHGLPKR-UHFFFAOYSA-N 313.365 0.519 30 50 DCEA C#CCCC1(CCNC(=O)CNC(=O)c2ncccn2)N=N1 2325901189 XMYVHHJFPHDVJW-UHFFFAOYSA-N 300.322 0.288 30 50 DCEA C#CCCS(=O)(=O)N[C@H]1C[C@H](OCC)C12CCOCC2 367958682 RSSHWSYABSTAEP-STQMWFEESA-N 301.408 0.903 30 50 DCEA O=C1NCCN1CCn1cc(-c2cc(C#CCO)cs2)nn1 91665539 VBANDJRVZTZVCM-UHFFFAOYSA-N 317.374 0.376 30 50 DCEA CC#CC(=O)N[C@@H]1CC(=O)N(C2CN(C(=O)OC(C)(C)C)C2)C1 891361678 USFJIBGWDURSPH-LLVKDONJSA-N 321.377 0.346 30 50 DCEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN[C@H](C)C1 188483487 QMYGXGUKHWHGLW-SNVBAGLBSA-N 302.378 0.616 30 50 DCEA CN1Cc2ccccc2[C@@H](NC(=O)Cn2ncc(C#N)c2N)C1=O 2325869715 YPXAUVMECKKDRT-CQSZACIVSA-N 324.344 0.166 30 50 DCEA C#CCN[C@@H](c1ccccc1)[C@@H]1CCN(CCNC(C)=O)C1=O 49587313 VKGRCJYDWOYLKC-IRXDYDNUSA-N 313.401 0.935 30 50 DCEA CC1(C)OB(c2cnc(N3CCC[C@H](CO)C3)nc2)OC1(C)C 203595225 FHFYOUZVXPMZPD-LBPRGKRZSA-N 319.214 0.985 30 50 DCEA N#Cc1ccc(OCCCN2CCC(O)(C(N)=O)CC2)cc1 242339023 ZEGCBQWSJGUEDZ-UHFFFAOYSA-N 303.362 0.639 30 50 DCEA CCN1CCO[C@@H](CNC(=O)C#CC2CC2)[C@@H]1c1nccn1C 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320.393 0.708 30 50 DCEA C#CCCC1(CCC(=O)NC2(c3nn[nH]n3)CCOCC2)N=N1 2325894997 JTACQPSIOQTZST-UHFFFAOYSA-N 317.353 0.677 30 50 DCEA C=C(C)COc1ccc(C(=O)NCCS(=O)(=O)NC)cc1 55575226 AFSNBOYFSRWYRA-UHFFFAOYSA-N 312.391 0.921 30 50 DCEA C[C@@H](C(=O)N(C)CCC#N)N1CCCC[C@H]1CN1CCOCC1 247266652 FPFWABMRFOKWKZ-HOTGVXAUSA-N 322.453 0.934 30 50 DCEA C[C@@H]1COC[C@@](CO)(CN=c2cc(CC#N)[nH]cc2F)N1C 1875398470 RIWUBCYULMVAHY-ABAIWWIYSA-N 308.357 0.202 30 50 DCEA CC1CC(C#N)(C(=O)NC[C@@]2(CO)COCC3(CCC3)N2C)C1 600231214 HEFHYLBDJZESDQ-PUJMQQBBSA-N 321.421 0.658 30 50 DCEA COc1cc2c(cc1CNC(=O)NCC#CCO)O[C@H](C)C2 864095408 KIKKNJGRHGPQBS-LLVKDONJSA-N 304.346 0.814 30 50 DCEA CC#CCN(C)S(=O)(=O)c1ccc(OC)c(CC(=O)O)c1 871969761 QGUHBJJVYJMGLX-UHFFFAOYSA-N 311.359 0.966 30 50 DCEA CC(=O)N1CC[C@H](NC(=O)c2cc(F)cc(C#N)c2)[C@@H](O)C1 1565505734 DIJMDEWEVBMRMP-KBPBESRZSA-N 305.309 0.409 30 50 DCEA N#Cc1ccc(S(=O)(=O)Nc2cnn3cccnc23)cn1 2325895216 DLCXLWJOBMUEEQ-UHFFFAOYSA-N 300.303 0.797 30 50 DCEA C#CCOCCOC(=O)N1CC(OCC)(c2nccn2C)C1 1875391742 LNLHTETWTTYMEU-UHFFFAOYSA-N 307.350 0.754 30 50 DCEA C=CCn1c(=O)c2c(nc3n(CCOC)c(C)cn23)n(C)c1=O 4251046 PJEQFSDTERXLNI-UHFFFAOYSA-N 317.349 0.290 30 50 DCEA COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc1O 6457885 AIBNZHQZRLPEFS-GCIHHOABSA-N 323.330 0.797 30 50 DCEA CN1CCO[C@@H](C(=O)N2CC(Oc3ccc(C#N)cc3)C2)C1 130445517 ILJNQQUDCROYJK-OAHLLOKOSA-N 301.346 0.478 30 50 DCEA CC[C@H](C)N(C)CC/N=C(/O)N1CCc2c(ncn(C)c2=O)C1 328625282 KPGJGPNEDAAAFX-LBPRGKRZSA-N 321.425 0.783 30 50 DCEA CN1CCN(/C(O)=N/CCn2ccnc2)C[C@@H]1c1ncc[nH]1 328619854 GHSOUJNTLRGOOO-GFCCVEGCSA-N 303.370 0.509 30 50 DCEA CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCCNC2=O)c1 534575277 PTIPICFUDPSMKX-AWEZNQCLSA-N 300.358 0.817 30 50 DCEA Cc1nc(C(=O)NC[C@H]2CN(C3CC3)CCO2)ccc1C#N 172116183 YWZRDVRLDMVQNF-AWEZNQCLSA-N 300.362 0.855 30 50 DCEA [N-]=[N+]=NS(=O)(=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 214947675 OTELZSYARCVFKW-UHFFFAOYSA-N 324.274 0.906 30 50 DCEA in-vitro CN(C)C(=O)c1ccc(N2CCCn3nc(C#N)cc3C2)nn1 1857683156 WWAGRKYOXCGZNB-UHFFFAOYSA-N 311.349 0.657 30 50 DCEA C#CCOC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 20707430 HOEOERFJXLWVPO-INIZCTEOSA-N 304.390 0.828 30 50 DCEA CCOc1ccc(-n2c(=O)[nH]c(O)c([S+](C)C)c2=O)cc1 4946127 QQUXZARWKFGLKV-UHFFFAOYSA-O 309.367 0.867 30 50 DCEA C=CCNC(=S)N/N=C1\C(=O)N(C(C)=O)c2ccccc21 5832418 VMKDDQNWPLCESV-VBKFSLOCSA-N 302.359 0.934 30 50 DCEA CC1(C)OB(c2cc(S(N)(=O)=O)ccc2F)OC1(C)C 307225696 DOFMAXIDJCBUFH-UHFFFAOYSA-N 301.148 0.772 30 50 DCEA C=C(Cl)C[C@H](NS(=O)(=O)c1c(C)n[nH]c1C)C(=O)O 863421987 YBYWOTKJFZOMFS-QMMMGPOBSA-N 307.759 0.901 30 50 DCEA CCC#CCN1CCN(C(=O)c2cccc(C)n2)C[C@H](O)C1 97346833 MZVYUAIWYYFQBT-OAHLLOKOSA-N 301.390 0.922 30 50 DCEA N#Cc1ccc(CNC(=O)NC[C@H](O)CN2CCCC2)cc1 534667075 GFYXYZBOYICVTD-HNNXBMFYSA-N 302.378 0.814 30 50 DCEA C[C@H]1C(=O)N2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 1772710403 UZNONRWXVPATOH-WCQYABFASA-N 319.386 0.942 30 50 DCEA CCC#CCN1CCN(C(=O)c2cccc(C)n2)C[C@@H](O)C1 97346836 MZVYUAIWYYFQBT-HNNXBMFYSA-N 301.390 0.922 30 50 DCEA CN(C)CCNC(=O)C(=O)Nc1sc2c(c1C#N)CCC2 6661523 IJIWNCYDSNBHBI-UHFFFAOYSA-N 306.391 0.725 30 50 DCEA Cc1ccnc(N2CC[C@H](S(=O)(=O)NC3CC3)C2)c1C#N 373265401 AUGZDDSFEQNUGS-LBPRGKRZSA-N 306.391 0.922 30 50 DCEA N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCOCC1 408287424 QYTPNRQVAMTSNH-UHFFFAOYSA-N 311.319 0.877 30 50 DCEA CC#CC(=O)N[C@H]1CC(=O)N(C2CN(C(=O)OC(C)(C)C)C2)C1 891361679 USFJIBGWDURSPH-NSHDSACASA-N 321.377 0.346 30 50 DCEA N#Cc1cc2c(n(Cc3nnnn3CC(F)(F)F)c1=O)CCC2 1421451504 XOPVEKOVRBTBKI-UHFFFAOYSA-N 324.266 0.806 30 50 DCEA C[C@@H]1C(=O)N2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 1772703063 UZNONRWXVPATOH-DGCLKSJQSA-N 319.386 0.942 30 50 DCEA CN1Cc2ccccc2[C@H](NC(=O)Cn2ncc(C#N)c2N)C1=O 2325869714 YPXAUVMECKKDRT-AWEZNQCLSA-N 324.344 0.166 30 50 DCEA CN1CCN(C[C@@H]2CN(c3cccnc3C#N)CCO2)CC1 368183242 GUKKQQPUSSUVQF-CQSZACIVSA-N 301.394 0.406 30 50 DCEA CS(=O)(=O)[C@@H]1CCCCN(C(=O)c2cc(C#N)ccn2)C1 408164378 HXPSKEURHWUPSI-GFCCVEGCSA-N 307.375 0.993 30 50 DCEA CN(CCC#N)C(=O)CCN[C@@H]1CCC[C@@H]1N1CC[C@@H](O)C1 591664006 GUNZFRHENJVEID-KFWWJZLASA-N 308.426 0.326 30 50 DCEA COc1ccc(S(=O)(=O)N(C)Cc2nc(O)n[nH]2)c(C#N)c1 1875335280 ZPAKNZKRIKMDEO-UHFFFAOYSA-N 323.334 0.211 30 50 DCEA C[C@H]1CC(=O)NC[C@H]1C(=O)N=c1nc[nH]n1-c1ccc(C#N)cc1 2325853813 COFKIHJVAKQGFQ-GXFFZTMASA-N 324.344 0.272 30 50 DCEA N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)cc1 130410066 NMPCIDYFZITGHP-GFCCVEGCSA-N 320.370 0.583 30 50 DCEA Cn1nc(N/C(O)=N/C[C@@H]2CCC[C@H]2O)cc1OC(F)F 331194344 RLGBLIIJKYAYGD-JGVFFNPUSA-N 304.297 1.508 30 50 DCEA COC[C@@H](O)CN1CCN(Cc2ccc(C#N)cc2)C(=O)C1 368356494 AWDZWNJHAKLLEO-HNNXBMFYSA-N 303.362 0.210 30 50 DCEA N#Cc1ncc(OCC(=O)N2CCO[C@H]3CCCC[C@@H]32)cn1 330186005 RRZXYELNSYFKIJ-STQMWFEESA-N 302.334 0.897 30 50 DCEA C=C(C)CN1C(=O)[C@](O)([C@@H]2SC(N)=NC2=O)c2ccccc21 17878869 YLTTUKFHJIYEGS-IAQYHMDHSA-N 317.370 0.754 30 50 DCEA CNC(=O)[C@H]1CCCN1C(=O)C/N=C(/O)c1c(C)coc1C 330477223 IPSWBHLHBICFTE-LLVKDONJSA-N 307.350 0.938 30 50 DCEA CC(C)[C@](C)(C#N)NC(=O)CN1CC[C@@H](CN2CCOCC2)C1 195530846 VOYDEGBTXCQRHL-RDJZCZTQSA-N 322.453 0.695 30 50 DCEA C#CCCCS(=O)(=O)N1CSC[C@@H]1C(=O)N(C)C1CC1 225393187 NRBNVHQANYOXNU-GFCCVEGCSA-N 316.448 0.725 30 50 DCEA CN1CCN(/C(O)=N/CCn2cccn2)C[C@@H]1c1ncc[nH]1 328633012 SFVHOBBBNVPGEE-GFCCVEGCSA-N 303.370 0.509 30 50 DCEA C=C/C(O)=N/[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 328596928 BNYPCDZUHJRBAR-NSHDSACASA-N 303.384 0.170 30 50 DCEA C#CC[C@H](CO)NC(=O)N[C@H]1C[C@@H](OCC)C12CCOCC2 864095711 XRYYUBCAYYAYOM-HZSPNIEDSA-N 310.394 0.644 30 50 DCEA C#CC[C@H]1CCCN(c2nnnn2C2CC(CC(N)=O)C2)C1 952879349 ORHXKOOUTCVTIL-HIFPTAJRSA-N 302.382 0.739 30 50 DCEA CO[C@@H](CS(=O)(=O)Nc1ncc(C#N)s1)[C@@H]1CCOC1 594719312 AFKWLQCFOWRQLP-SCZZXKLOSA-N 317.392 0.808 30 50 DCEA C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1C1CCCC1 12591481 SBAPIOWAXWAHDR-HNNXBMFYSA-N 303.406 0.767 30 50 DCEA N#Cc1ccoc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)O 2325826944 QPZRCQWNKGWZQY-IUCAKERBSA-N 302.283 0.727 30 50 DCEA COc1ccccc1C(=O)/N=C1\N=C(O)C[C@@H]2C(=O)NCCN12 1278109 WJHPDQVPFOPZOM-SNVBAGLBSA-N 316.317 0.352 30 50 DCEA C[C@@H](CN1CCOCC1)NC(=O)c1ccc(C#CC(C)(C)O)o1 534674794 DVOXOXQBRFJLCO-ZDUSSCGKSA-N 320.389 0.853 30 50 DCEA CCCCCOCC(=O)NCCn1cc(C#N)c(O)nc1=O 585127604 FCWJEQAAESUCQT-UHFFFAOYSA-N 308.338 0.144 30 50 DCEA CC(C)(C)OC(=O)N1CCN(CCCOS(C)(=O)=O)CC1 34579744 FVODWHVTHJKQDH-UHFFFAOYSA-N 322.427 0.905 30 50 DCEA in-vitro C=CCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1 12438784 SPWBKRQGIYFMNP-OAHLLOKOSA-N 317.389 0.688 30 50 DCEA C=C(C)Cn1c(SCC(C)=O)nc2c1c(=O)n(C)c(=O)n2C 380570 YAWRCVYQHQJETA-UHFFFAOYSA-N 322.390 0.691 30 50 DCEA C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1O 6580543 JZRHVYVPZHBFGE-UHFFFAOYSA-N 302.286 0.879 30 50 DCEA Cn1nnnc1SCCNCc1cc(C#CCO)cs1 952969869 GMPSIAXWNVRFSG-UHFFFAOYSA-N 309.420 0.497 30 50 DCEA C=C(C)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 180676 YLQHYFKMLRLFDQ-UHFFFAOYSA-N 303.366 0.990 30 50 DCEA N#CCC(=O)N1CCN(C(=O)c2ccc(-n3ccnn3)cc2)CC1 288122039 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302.334 0.341 30 50 DCEA C#CCCC1(CCNC(=O)C2=NN3CC[C@H](C)N=C3N2)N=N1 2325891408 FASXEXCVCRVNOI-JTQLQIEISA-N 301.354 0.435 30 50 DCEA C=CCN1C[C@@H](C(=O)N2CCC(c3nncn3C)CC2)CC1=O 65493531 FOHBRWLAIQARRP-ZDUSSCGKSA-N 317.393 0.556 30 50 DCEA CN(C[C@H](O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 248026234 SIZYOFQJCNVJGH-KBPBESRZSA-N 324.402 0.417 30 50 DCEA CCc1nn(CCCOC(=O)[C@@H](C)O)c(=O)c(C#N)c1CC 283047328 NWKGTGDRBODMMO-SNVBAGLBSA-N 307.350 0.554 30 50 DCEA NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N 3871091 RQQJJXVETXFINY-UHFFFAOYSA-N 311.777 0.506 30 50 DCEA biogenic,in-vitro C[C@@](O)(C/N=C(/O)c1cnn2ncccc12)CN1CCOCC1 329640133 WXDIOCYCHTWDEQ-OAHLLOKOSA-N 319.365 0.117 30 50 DCEA Cn1cc(CN2CC[C@@]3(CCCN(CCO)C3=O)C2)cc1C#N 91965375 RIYVSXZCSZBQDG-KRWDZBQOSA-N 316.405 0.704 30 50 DCEA CCC(COC[C@@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1 95803252 QECCQGLIYMMHCR-MGPQQGTHSA-N 302.367 0.629 30 50 DCEA CC(C)(C)OC(=O)NCCC(=O)N1CCN(C(=O)CC#N)CC1 169819747 OCOVATVHDIXIAI-UHFFFAOYSA-N 324.381 0.486 30 50 DCEA CN1CCO[C@H](CN(CC2CC2)/C(O)=N/CCn2cccn2)C1 328656840 ZRLDUSZIGMTVMT-HNNXBMFYSA-N 321.425 0.840 30 50 DCEA O=[S@@+]1(O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc2c(c1)OCO2 334158418 NBHUGKLUOKJHKJ-DTWKUNHWSA-P 313.380 0.833 30 50 DCEA N#Cc1ccccc1N1CC(C(=O)N2CCn3cnnc3C2)C1 408522191 FGBWKKYMYZGTIP-UHFFFAOYSA-N 308.345 0.628 30 50 DCEA Cc1ccc(/C(O)=N/[C@@H]2CNC(=O)C2)cc1NS(C)(=O)=O 330732466 JUHRKVJLXZCZGV-JTQLQIEISA-N 311.363 0.560 30 50 DCEA COc1ccc2c(c1)O[C@H]1[C@@]3(O)CCC(=O)C=C3OC[C@@]21O 1772820231 KWUKOIDTQSGINV-ARFHVFGLSA-N 304.298 0.652 30 50 DCEA CN(C)C(=O)C[C@@H]1CN(c2cc(CC#N)ncc2F)C[C@H]1O 1875398126 CHJWKSGTERGQFS-QMTHXVAHSA-N 306.341 0.562 30 50 DCEA Cn1nnc2cc(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)ccc21 370995201 YOWNMROKQAJODZ-CYBMUJFWSA-N 310.361 0.781 30 50 DCEA N#C[C@H]1CN(C(=O)CCn2cncn2)CCN1Cc1ccccc1 114441903 CPOFCCSERQQZQL-INIZCTEOSA-N 324.388 0.905 30 50 DCEA CCN1CCO[C@@H](CNC[C@@H](O)COc2ccc(C#N)cc2)C1 229560834 QLSIQJPOOKWLEB-WBVHZDCISA-N 319.405 0.608 30 50 DCEA CN1CCC[C@@H]1[C@H]1COCCN1S(=O)(=O)CCCC#N 585115168 PBFHAZVQSIJLKP-CHWSQXEVSA-N 301.412 0.415 30 50 DCEA CCNC(=O)[C@H]1CCN(S(=O)(=O)c2ccccc2C#N)C1 952988077 NBKPNMKLNSTOTI-LBPRGKRZSA-N 307.375 0.705 30 50 DCEA C=CCN1C[C@@H](C(=O)Nc2nnc(CCN(C)C)s2)CC1=O 1529158763 LATUJFLHTZYGHI-JTQLQIEISA-N 323.422 0.615 30 50 DCEA N#CC1(CC(=O)N2CCc3c(O)nc(O)nc3C2)CCOCC1 2325829301 FUGZUXMHFYNKDF-UHFFFAOYSA-N 318.333 0.483 30 50 DCEA CO[C@@H]1C[C@H](CNc2cncc(C#N)n2)N(c2ccncn2)C1 952888096 ZDLLTKYHKNMXOC-CHWSQXEVSA-N 311.349 0.844 30 50 DCEA COCCN1C(=O)N[C@@H]2CN(c3nc(C)ccc3C#N)CC[C@@H]21 299741845 HENHGIFBNCAILI-KGLIPLIRSA-N 315.377 0.881 30 50 DCEA NS(=O)(=O)c1cc(/C(O)=N/C[C@@]2(O)CCSC2)cs1 331029751 FCZPJMZPWQKXMN-JTQLQIEISA-N 322.433 0.568 30 50 DCEA C#CCNC(=O)CNC(=O)c1ccc2nc(O)n(C3CC3)c2c1 1875392005 UFEMNHIQVUFLJU-UHFFFAOYSA-N 312.329 0.556 30 50 DCEA CCOCCC(=O)N1CCN(C(=O)CCOCC)[C@H](C#N)C1 585128182 UWHQYGBQMBNZEP-CYBMUJFWSA-N 311.382 0.403 30 50 DCEA C#CCCC1(CCC(=O)NC[C@H](O)CN2CCOCC2)N=N1 952881434 LUMRLFJNYHOJBI-ZDUSSCGKSA-N 308.382 0.151 30 50 DCEA Cn1ncc(C#N)c1C(=O)Nc1cc2c(cc1F)CCNC2=O 1875338839 NLMXASKGBMFGEI-UHFFFAOYSA-N 313.292 0.969 30 50 DCEA Nc1nnnn1/N=C/c1cccc(I)c1 55417 MOWSPCBFASXMQH-VZUCSPMQSA-N 314.090 0.742 30 50 DCEA O=C(C[n+]1cc(O)on1)N1CCO[C@H](CC2CCCCC2)C1 11934418 UDMGQTHDDLCDDH-CYBMUJFWSA-O 310.374 0.866 30 50 DCEA CC#CC(=O)N[C@H]1CC(=O)N(CCc2ccc(OC)cc2)C1 12303591 JDQYNJLFYBBKJR-AWEZNQCLSA-N 300.358 0.978 30 50 DCEA N#Cc1ccc(CN2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)cc1 91493209 GAHYARJHOAWTLO-QZTJIDSGSA-N 315.417 0.931 30 50 DCEA Nc1ccnc(C/N=C(/O)[C@H]2COCCN2CC(F)F)n1 329942807 VVWCMQDZTCOJFL-MRVPVSSYSA-N 301.297 0.481 30 50 DCEA CCCS(=O)(=O)C/C(O)=N/C1CC(N(CC)CC(=O)O)C1 328631119 KBBSVPOJHZDXGW-UHFFFAOYSA-N 320.411 0.705 30 50 DCEA C=C(C)Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 189167 DDZRVXDCCDLBCP-UHFFFAOYSA-N 310.335 0.176 30 50 DCEA CC(C)=NOc1cc(NC(=O)Cn2cnnn2)cc([N+](=O)[O-])c1 8455186 SDAMQDGBGHUZEM-UHFFFAOYSA-N 319.281 0.995 30 50 DCEA Cn1cc(N2CC[C@H](NC(=O)c3cc(C#N)cn3C)C2=O)cn1 177397941 CUPWJZHMCRJRIO-LBPRGKRZSA-N 312.333 0.166 30 50 DCEA CN1CCN(CCn2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 250671534 UXFSCYWSHHURSL-UHFFFAOYSA-N 320.246 0.430 30 50 DCEA CNC(=O)C[C@]1(O)CCCN(C(=O)C2(C#N)CCCCC2)C1 591670881 NEIJLNOMRLKKTB-MRXNPFEDSA-N 307.394 0.950 30 50 DCEA N#Cc1c[nH]c(C(=O)N2CC[C@@H](Nc3ccc4nccn4n3)C2)c1 354694409 KGWHTTIIWZZUFI-GFCCVEGCSA-N 321.344 1.256 30 50 DCEA C#CCCC1(CCC(=O)N2CCO[C@H](CNC(C)=O)C2)N=N1 952880290 FKEQNCTXCLBOOO-CYBMUJFWSA-N 306.366 0.706 30 50 DCEA Cn1cc(CN2CCC[C@H](c3nnc(CO)n3C)C2)cc1C#N 670472580 DSJXUPRVSIFRNZ-ZDUSSCGKSA-N 314.393 0.897 30 50 DCEA C=CCN1C(=O)/C(=C\NCCN(CC)CC)C(=O)NC1=S 2259757 ANVKTOPFTVDYME-KHPPLWFESA-N 310.423 0.231 30 50 DCEA COc1cc(OC)c(OC)cc1/C=N/NC(=N)c1nonc1N 2056530 YLHFVWYXMGJBNC-OMCISZLKSA-N 320.309 0.627 30 50 DCEA C[C@](O)(C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1)C1CC1 367832926 AVGNFGSIFPFPTD-QGZVFWFLSA-N 314.389 1.517 30 50 DCEA CO[C@H]1CC[C@H]1CC(=O)N(C)CCCc1[nH][nH]c(=N)c1C#N 2325849619 VPCTZECZEZFDRV-GWCFXTLKSA-N 305.382 0.900 30 50 DCEA CCOC(=O)[C@H](C=O)[C@@H](C(=O)OCC)C(OCC)OCC 4797754 VWMWTNGQVQUUPC-MNOVXSKESA-N 304.339 0.943 30 50 DCEA COc1nccc(N2CCN(C(=O)C3CC3)C[C@@H](O)C2)c1C#N 97244174 GIHOJYCDVQHFSI-LBPRGKRZSA-N 316.361 0.381 30 50 DCEA C#CCN1CCCN(C(=O)c2ccc(N3CCCC3)nn2)CC1 585117871 JBTZVPVVHRBCOF-UHFFFAOYSA-N 313.405 0.858 30 50 DCEA C[C@H](NC(=O)CNc1ccc(C#N)cc1)[C@@H]1CN(C)CCN1C 863947359 BBLYSVWFLWMRHU-BBRMVZONSA-N 315.421 0.721 30 50 DCEA C=C1CN(C(=O)[C@H]2CC[C@@H](Cn3cnc4c(N)ncnc43)O2)C1 912446070 LQIOFDSUHSINCQ-WDEREUQCSA-N 314.349 0.355 30 50 DCEA OCC#Cc1ccc(CN2C[C@@H](O)[C@H](Cc3cnccn3)C2)cc1 1529167296 IOJIRRDORXPCRL-IEBWSBKVSA-N 323.396 0.856 30 50 DCEA C#CCOc1ccc(C=N/N=C(\N)c2nonc2N)cc1OC 244794552 QOUZIBLMLANDLP-UHFFFAOYSA-N 314.305 0.412 30 50 DCEA CN1CC(=O)OB(c2cc3ccccc3nc2Cl)OC(=O)C1 170167189 HPEKOVGHPFSEQN-UHFFFAOYSA-N 318.525 0.615 30 50 DCEA C#CCOCCC(=O)N1c2ccncc2CC[C@@H]1C(=O)OC 1615604688 DDRKJUALXPJXEP-CQSZACIVSA-N 302.330 0.942 30 50 DCEA C[C@@H]1CN2C[C@H](NS(=O)(=O)c3ccccc3C#N)C[C@H]2CO1 1857739693 OOQZLVJQOHELHX-BNOWGMLFSA-N 321.402 0.698 30 50 DCEA N#Cc1cccc(S(=O)(=O)N2CCC[C@]23CCCNC3=O)c1 2356168604 KOKNAHJGBJFERP-HNNXBMFYSA-N 319.386 0.992 30 50 DCEA Cc1ccc(C#N)cc1S(=O)(=O)N[C@H](C)Cc1cn(C)nn1 952993259 GBOQSZITKSLVGR-LLVKDONJSA-N 319.390 0.905 30 50 DCEA Cn1nc(C(=O)N[C@@H]2CCCN(O)C2=O)cc1C(F)(F)F 1347014748 FMDZCBGHRMSLQB-ZCFIWIBFSA-N 306.244 0.549 30 50 DCEA C#Cc1ccc(CN2CC[C@H](N3CCOCC3)[C@@H](O)C2)cc1 1615633346 KXFSDGIYIQGFCG-ROUUACIJSA-N 300.402 0.935 30 50 DCEA CN1C(=O)CS/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 100892317 IFQCNHKAELPWIC-ZHACJKMWSA-N 315.332 0.845 30 50 DCEA Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N/C=N\N 168740452 GREJBUKXDJNOLV-UHFFFAOYSA-N 320.374 0.821 30 50 DCEA CNC(=O)[C@@]1(COC)CCCN1C(=O)c1cc(C#N)[nH]c1C 591675412 LGIKAEUKCLLUMQ-HNNXBMFYSA-N 304.350 0.562 30 50 DCEA C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3C)n(C)c1=O 9059668 FPAHOVWVXJEQNC-UHFFFAOYSA-N 302.338 0.299 30 50 DCEA CC(=O)N1CCN([C@@H]2CN(C[C@@H](C#N)CCC#N)C[C@H]2C)CC1 257366248 PEKZMEAJIZPZDM-DJIMGWMZSA-N 317.437 0.914 30 50 DCEA C#CC[C@H]1CCCN(c2nnnn2CCCN2CCOC2=O)C1 952878739 IEVQIVRHAVNOEK-ZDUSSCGKSA-N 318.381 0.755 30 50 DCEA CC(=O)C1=C(O)C(=O)N(CC(N)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 443990 DIRJNYVINMIJNA-LBPRGKRZSA-N 319.273 0.365 30 50 DCEA COC(=O)CC1(CSc2nc(=O)n3ncc(C#N)c3[nH]2)CC1 2325873807 UGRJCTKZAOXHNA-UHFFFAOYSA-N 319.346 0.725 30 50 DCEA C=CCn1cc(-c2cn(CCc3n[nH]c(=O)[nH]3)nn2)c(C)n1 91829958 ZSKLKAOOZGIYQC-UHFFFAOYSA-N 300.326 0.290 30 50 DCEA C#CCCC1(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)N=N1 952881685 MIEYJENKULBNCT-UHFFFAOYSA-N 319.409 0.575 30 50 DCEA C[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)ON1C(=O)CCC1=O 146560980 YDSINCVWMDUPSG-NXEZZACHSA-N 311.338 0.614 30 50 DCEA CNC(=O)[C@]1(COC)CCCN1C(=O)c1cc(C#N)ccn1 591675328 IUVIWFUCLIUYEE-OAHLLOKOSA-N 302.334 0.320 30 50 DCEA CN1C(=O)CC[C@H](CNC(=O)C#CC2CC2)[C@H]1c1cnn(C)c1 886026710 OVSPHWQGYQABBB-DYVFJYSZSA-N 314.389 0.859 30 50 DCEA N#Cc1c(F)cccc1N1CCN([C@@]2(C(N)=O)CCOC2)CC1 886079437 AEMZMWSSIYHWDH-INIZCTEOSA-N 318.352 0.464 30 50 DCEA COCc1csc(N=C(O)N2CCN3CCOC[C@@H]3C2)n1 328587418 PDWGERQXNMMNQG-NSHDSACASA-N 312.395 0.851 30 50 DCEA N#C[C@H](C(=O)N=c1ccn(Cc2ccncc2)[nH]1)C1CCNCC1 2325768509 OJFGOLQDQHWRBT-HNNXBMFYSA-N 324.388 0.826 30 50 DCEA CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2 5767472 IRXDUBNENLKYTC-OINWIYPRSA-N 324.373 0.554 30 50 DCEA biogenic,in-vitro CN1CCO[C@@H](C/N=C(/O)N2CCC(c3nncn3C)CC2)C1 329110892 QQKIDAIYBVZDSU-ZDUSSCGKSA-N 322.413 0.239 30 50 DCEA C[C@@H]1CN(S(=O)(=O)c2c(F)cc(C#N)cc2F)CCN1 187157051 ZYKICXBQQDLTOS-MRVPVSSYSA-N 301.318 0.819 30 50 DCEA Cc1ccc(C(=O)NCCn2cc(C#N)c(O)nc2=O)cc1C 585131156 NCLGDZGRQGXBCU-UHFFFAOYSA-N 312.329 0.867 30 50 DCEA CCO[C@H]1COC[C@@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1 534649413 MTHZHHVVYZWEQO-JSGCOSHPSA-N 307.346 0.936 30 50 DCEA CCc1c(C(=O)O[C@@H](C)C#N)cnc2c1c(=O)n(C)c(=O)n2C 754351533 RTJHRRBIVDNAGJ-QMMMGPOBSA-N 316.317 0.263 30 50 DCEA C#CCNC(=O)c1ccc(N2C[C@H](C(N)=O)CC[C@@H]2C)nc1 195574988 DYMWGCXTSXXTHT-WCQYABFASA-N 300.362 0.535 30 50 DCEA C=CCN(C(=O)c1cccc(C(=O)O)n1)[C@H]1CCS(=O)(=O)C1 262647756 RFMRHDYAWBGWNM-JTQLQIEISA-N 324.358 0.595 30 50 DCEA CCN1CCO[C@@H](CNC(=O)C#CC2CC2)[C@@H]1c1cncn1C 952852922 PNBODUVBLTWRAX-RDJZCZTQSA-N 316.405 0.712 30 50 DCEA Cn1cc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cc1C#N 299742901 JGISNXIMWBLNTL-HIFRSBDPSA-N 320.368 0.668 30 50 DCEA CNS(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 405165689 LTRABZHGQQQXCZ-UHFFFAOYSA-N 312.200 0.862 30 50 DCEA C=C(C)Cn1c(=O)c2c(nc3n(CCO)c(C)cn23)n(C)c1=O 9059835 ALWGIBIJIWQCDY-UHFFFAOYSA-N 317.349 0.026 30 50 DCEA CN1CC(=O)OB(c2ccc(Br)s2)OC(=O)C1 170161864 IHKDTCFWTZPRTA-UHFFFAOYSA-N 317.957 0.238 30 50 DCEA N#C[C@@]12C=C[C@@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12 45070663 WREBPHQLKCHKIM-WSMBLCCSSA-N 304.309 0.946 30 50 DCEA Cc1cccn2cc(CC(=O)N[C@H]3CCCN(O)C3=O)nc12 848139497 XFBQZNSWJXBRRU-LBPRGKRZSA-N 302.334 0.682 30 50 DCEA 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