smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1cc(CN(CCO)C(=O)C#Cc2ccccc2)cn1 20166082 HEALVIVUFDFYGL-UHFFFAOYSA-N 283.331 0.793 30 50 CCEA CN(CC#N)C(=O)[C@@H]1COCCN1CC1CCC1 364400897 REONFWHXYBTTSY-LBPRGKRZSA-N 251.330 0.469 30 50 CCEA C[C@@]1(C2CCN(c3cccnc3C#N)CC2)NC(=O)NC1=O 368111803 ZZQANUISLKXKOB-HNNXBMFYSA-N 299.334 0.768 30 50 CCEA C=C(C)CNC(=O)NCC1(N(C)C)CCOCC1 156352473 KOLYAVSUVGCQQR-UHFFFAOYSA-N 255.362 0.973 30 50 CCEA CN(CC1(CO)CCCC1)c1nc(=N)c(C#N)c[nH]1 670452431 VCOOSEWKXHDBNW-UHFFFAOYSA-N 261.329 0.750 30 50 CCEA NC(=O)C1CCN(C/C(O)=N/c2nccs2)CC1 49749973 DQDNCLFYVFOAAH-UHFFFAOYSA-N 268.342 0.928 30 50 CCEA COc1cc(C#N)ccc1S(=O)(=O)N1CCN[C@@H](C)C1 225427074 UXQHNYDEMBZHFL-JTQLQIEISA-N 295.364 0.549 30 50 CCEA N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1 101838063 CMTHHOGCMLQNDL-FOCJUVANSA-N 296.282 0.364 30 50 CCEA biogenic C=CCN1C[C@@H](C(=O)N(C)Cc2nonc2C)CC1=O 65428373 UUIUCWJMMPLLSI-JTQLQIEISA-N 278.312 0.371 30 50 CCEA C=CCNS(=O)(=O)c1nnc(NC(=O)CC)s1 72446771 SKGFIILNMFDIHG-UHFFFAOYSA-N 276.343 0.351 30 50 CCEA Cn1cc(CC/N=C(/O)N2CC3(CCOCC3)C2)cn1 330188626 LHWLHWAWASVKLG-UHFFFAOYSA-N 278.356 0.989 30 50 CCEA CC(C)N1C(=O)N[C@@]2(CCN(c3cnccc3C#N)C2)C1=O 364304472 OBMCUFYGULZEIK-OAHLLOKOSA-N 299.334 0.862 30 50 CCEA CC#CC(=O)NCCS(=O)(=O)Cc1ccccc1 283448096 WOKKBQLZEBCJGL-UHFFFAOYSA-N 265.334 0.741 30 50 CCEA N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2 19320032 ONFFQDCZWDRXJC-DTQAZKPQSA-N 257.341 0.155 30 50 CCEA N#Cc1cncc(S(=O)(=O)N[C@@H]2CCO[C@H]2C2CC2)c1 312660922 KNPKFYRTTRDJEK-OLZOCXBDSA-N 293.348 0.799 30 50 CCEA C=CCNC(=O)CN1CCC[C@@H](CNC(=O)C2(C)CC2)C1 952961248 RGJIHKICRNFMJA-ZDUSSCGKSA-N 293.411 0.917 30 50 CCEA C[C@@H]1COCCN1CC/N=C(/O)c1cnns1 330625510 TYBAXYWOWIWNIN-MRVPVSSYSA-N 256.331 0.563 30 50 CCEA CCN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1 18272273 AXAWZVZCZFKNTL-MDWZMJQESA-N 278.337 0.996 30 50 CCEA COc1cc(C#N)ccc1S(=O)(=O)N(C)[C@@H](C)C(=O)O 362248740 FAHNVHZEJAKGAV-QMMMGPOBSA-N 298.320 0.660 30 50 CCEA N#Cc1c(N2CCCC3(C2)[C@@H](O)C[C@@H]3O)cc[nH]c1=N 2325875992 HXEHRBFPUGSVEM-RYUDHWBXSA-N 274.324 0.078 30 50 CCEA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@@H]3O[C@@H]3[C@H]12 216387644 QLHSLXIBVPVVQW-ARFNZGECSA-N 295.298 0.480 30 50 CCEA COCc1nc2n(n1)C[C@H](N=c1cc[nH]cc1C#N)CC2 364903351 CGCIIXUINJYDBF-LLVKDONJSA-N 284.323 0.540 30 50 CCEA C#C[C@@](C)(CC)NC(=O)Cn1cc([N+](=O)[O-])cn1 408524130 YEPBQLMJCOOSDJ-NSHDSACASA-N 250.258 0.709 30 50 CCEA Cc1cc(C(=O)NCC#CCO)c(C)n1[C@H]1CCOC1 626928782 YFNMYPNDVYSTNH-ZDUSSCGKSA-N 276.336 0.792 30 50 CCEA CC#CC(=O)N[C@@H](C)CN1CCN(c2ccccn2)CC1 277635960 JPFUFWOYIMGYHA-AWEZNQCLSA-N 286.379 0.732 30 50 CCEA CN1CC(=O)OB(c2ccccc2Cl)OC(=O)C1 169810450 MKPIRQIDVUGQOK-UHFFFAOYSA-N 267.477 0.067 30 50 CCEA C[C@@H]1CN(CC(=O)NCc2cccc(C#N)c2)CCO1 330596222 CAJQIDWTUXFLTR-GFCCVEGCSA-N 273.336 0.895 30 50 CCEA CCc1nsc(N2CCN(C(=O)[C@@H]3CO3)CC2)n1 1875372317 COXADWATDXPUIX-QMMMGPOBSA-N 268.342 0.148 30 50 CCEA C=CCn1nnc(NC(=O)c2ccc3c(c2)OCO3)n1 10010780 GPEMSZIBZVOLCU-UHFFFAOYSA-N 273.252 0.840 30 50 CCEA CCCn1cc(C(=O)N=c2cc[nH]cc2C#N)nn1 611228378 RMSHWTOSYHRPJN-UHFFFAOYSA-N 256.269 0.629 30 50 CCEA C=CCN1C[C@@H](C(=O)N2CCN(CCC)C(=O)C2)CC1=O 670467530 WCEPNIBAVBZAAO-LBPRGKRZSA-N 293.367 0.102 30 50 CCEA C#CCN1CCCN(S(=O)(=O)N(C)C2CCCC2)CC1 1875368996 UZKDEYYPASUDTE-UHFFFAOYSA-N 299.440 0.747 30 50 CCEA N#Cc1ccccc1S(=O)(=O)N[C@H]1C[C@H](C(=O)O)C1 569450021 RSTFOFXXTAUGLE-MGCOHNPYSA-N 280.305 0.700 30 50 CCEA CCOC(=O)CNc1oc(C(=O)OCC)nc1C#N 2050024743 FGXFFGXOHMXGEY-UHFFFAOYSA-N 267.241 0.698 30 50 CCEA N#Cc1ccnc(N2CCC3(CC2)NCCNC3=O)c1 67878355 CBBPITWAFLCKER-UHFFFAOYSA-N 271.324 0.012 30 50 CCEA C#C[C@@H](CO)NC(=O)c1cc(O)nc2ccc(F)cc12 1625165398 MBDOZFMLURPTRC-VIFPVBQESA-N 274.251 0.803 30 50 CCEA COC(=O)c1c(NC(=O)CC#N)sc(C(N)=O)c1C 17008485 WTZADDHMMZWFHI-UHFFFAOYSA-N 281.293 0.794 30 50 CCEA N#Cc1cnc(N2Cc3ccccc3C[C@H]2C(N)=O)cn1 120724183 MXQKYMROSUEGQG-ZDUSSCGKSA-N 279.303 0.765 30 50 CCEA O=C1CSCN1C/C(O)=N/C[C@H]1CCn2ccnc2C1 328616430 BROVCGHRJQPXBV-JTQLQIEISA-N 294.380 0.935 30 50 CCEA N#Cc1cccnc1N1C[C@H](O)[C@@H](N2CCCCC2)C1 670473413 PZLARNVIBZBFLR-KBPBESRZSA-N 272.352 0.989 30 50 CCEA Cc1cc(C)c(C#N)c(N2C[C@H]3COC[C@@H](C2)C(=O)N3)n1 1875247673 ZURZZGRDJRXLJV-NEPJUHHUSA-N 286.335 0.521 30 50 CCEA O=C(/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1)c1ccccc1 4957859 XBHKDBOIQSEMLY-VHSXEESVSA-N 296.373 0.685 30 50 CCEA COC(=O)c1cnc(N)c(B2OC(C)(C)C(C)(C)O2)c1 170003977 PUUNTTIARGXTLF-UHFFFAOYSA-N 278.117 0.750 30 50 CCEA CC#CCNC(=O)NC[C@H](C)N1CCOC[C@H]1C 252512881 WNUKAXLHZLFEMM-NWDGAFQWSA-N 253.346 0.418 30 50 CCEA C#CCNC(=O)NCCCN1C[C@H](C)O[C@H](C)C1 193120534 MQUUXXVCOUTHNG-TXEJJXNPSA-N 253.346 0.418 30 50 CCEA CNC(=O)C[C@]1(O)CCCN(c2cnccc2C#N)C1 591618024 NFGCWQSEOABZOS-CQSZACIVSA-N 274.324 0.421 30 50 CCEA N#Cc1nccnc1N1CCC[C@H](Cn2cc(CO)nn2)C1 23581147 IKIXCFXUDRWXFO-NSHDSACASA-N 299.338 0.349 30 50 CCEA COCC[C@H](CO)NC(=O)NCc1ccc(C#N)cc1F 252490615 KXVQMMKUNWFWAD-GFCCVEGCSA-N 295.314 0.894 30 50 CCEA C[C@@H]1CNCCN1S(=O)(=O)c1ccc(C#N)cc1F 237459751 JBFANVJXDIWJGV-SECBINFHSA-N 283.328 0.680 30 50 CCEA C=C(C)CN(CC)C(=O)CN1CCC(C(N)=O)CC1 40468297 FUEZJTLUZRYYTD-UHFFFAOYSA-N 267.373 0.608 30 50 CCEA Cn1cc(CN2CCC[C@@](O)(CC(N)=O)C2)cc1C#N 888078599 ACAPKJFDDMYWFP-CQSZACIVSA-N 276.340 0.099 30 50 CCEA CN(C)c1ncc(CN2CCN(C3CC3)[C@@H](C#N)C2)cn1 371326875 KSWXGVWPQSELLJ-AWEZNQCLSA-N 286.383 0.715 30 50 CCEA COCCN1CCC[C@H](CNC(=O)c2cc(C#N)c[nH]2)C1 426442707 SLJRWVNVTMTLRB-GFCCVEGCSA-N 290.367 0.975 30 50 CCEA CCN1C[C@H](NC(=O)Nc2ccc(C#N)nc2)CC1=O 299792429 FRDORQHGCZDAGL-LLVKDONJSA-N 273.296 0.696 30 50 CCEA CC1(C)OC[C@H]([C@@H](O)CNc2ncccc2C#N)O1 1615571790 NMABWJMOYNTEQP-WDEREUQCSA-N 263.297 0.878 30 50 CCEA Cc1nc(C(=O)N(C2CC2)[C@H]2COC[C@@H]2O)ccc1C#N 1857532817 YPTAVACLCRZNAP-KBPBESRZSA-N 287.319 0.626 30 50 CCEA C=CCNC(=O)CN(C)S(=O)(=O)c1ccccc1 4695110 OVPBTEOIKMMSNP-UHFFFAOYSA-N 268.338 0.609 30 50 CCEA CN1CCN(C(=O)C(C)(C)C#N)C[C@@H]1c1ncc[nH]1 328619908 GKEHUXABVYWCFR-SNVBAGLBSA-N 261.329 0.775 30 50 CCEA N#Cc1c[nH]c(=NC[C@H]2CCN(C3CCCC3)C2)[nH]c1=N 584884245 PJYYZROVTYYLNW-LLVKDONJSA-N 286.383 0.859 30 50 CCEA C#CCN(C)C/C=C/C(=O)N(C)[C@@H]1CCCOC1 1875387833 ZPFKJRISTDDZHP-OQHXTRMZSA-N 250.342 0.745 30 50 CCEA C#C[C@H](NC(=O)c1ccnc(C(N)=O)c1)C(C)(C)C 2325810812 GQKCBXMJZVUTJU-NSHDSACASA-N 259.309 0.958 30 50 CCEA Cn1cc(CN2CCn3nc(CO)cc3C2)cc1C#N 218408102 XFDHCUXFAQLJHO-UHFFFAOYSA-N 271.324 0.601 30 50 CCEA N#Cc1ccc(C(=O)N[C@H]2CC[S@](=O)C2)s1 408306143 PGFQZVHTGKVBTN-GYKQLYQFSA-N 254.336 0.871 30 50 CCEA Cc1nsc(N2CCO[C@@H](C(=O)O)C2)c1C#N 591325398 NIMWWUXFLAVQTC-MRVPVSSYSA-N 253.283 0.613 30 50 CCEA CCOC(=O)[C@H]1CCC(=O)C=C1N1CCOCC1 103646274 BCHBPEQCXIKOQI-NSHDSACASA-N 253.298 0.745 30 50 CCEA C[C@]1(/C(O)=N/C[C@@H]2CS(=O)(=O)CCO2)CCCO1 329029008 AMRYOBWXMYXNDF-MWLCHTKSSA-N 277.342 0.326 30 50 CCEA N#C[C@@H]1CN(C(=O)C2(O)CCSCC2)CCN1C1CC1 362700680 BZKZKLBJDHSUQK-GFCCVEGCSA-N 295.408 0.443 30 50 CCEA CCN1C(=O)[C@@H]2CN(c3cccnc3C#N)CCN2C1=O 368116347 SZVYIHUIZTTXCN-LBPRGKRZSA-N 285.307 0.426 30 50 CCEA C#CCCC1(CCC(=O)N[C@H]2C(=O)NCC2(C)C)N=N1 952880588 CBJYGVASGFENGB-NSHDSACASA-N 276.340 0.983 30 50 CCEA N#CC1(NC(=O)c2ccc3c(c2)COB3O)CCCCC1 584936477 IUJAHPUBORXSSX-UHFFFAOYSA-N 284.124 0.861 30 50 CCEA COc1cccc(/C=N/N=C2/NC(=O)CS2)c1O 5607926 MLPPPRMCFOVWMS-LFYBBSHMSA-N 265.294 0.954 30 50 CCEA C=CCN1C[C@H](C(=O)N(C)Cc2nonc2C)CC1=O 65428368 UUIUCWJMMPLLSI-SNVBAGLBSA-N 278.312 0.371 30 50 CCEA C=CCCS(=O)(=O)N1CCc2nnc(N(C)C)cc2C1 366213321 YBZXKADBNKAVTC-UHFFFAOYSA-N 296.396 0.807 30 50 CCEA CC1(C)OB(c2cnn(C3CS(=O)(=O)C3)c2)OC1(C)C 606300434 DUDVPZYEBIQLFA-UHFFFAOYSA-N 298.173 0.152 30 50 CCEA CO[C@@H](C)CS(=O)(=O)N=c1cc[nH]c(C#N)c1 585128986 SVSPFBIWMOMVHE-QMMMGPOBSA-N 255.299 0.152 30 50 CCEA COc1cc(/C=N/n2nnnc2N)cc(OC)c1OC 259843 DNDXLHASZYEMCI-AWNIVKPZSA-N 278.272 0.163 30 50 CCEA Cc1ncc(CO)c(/C=N/N=c2cncc(Cl)[nH]2)c1O 1875258194 GBIQFMPTPYKWAD-HQYXKAPLSA-N 293.714 0.899 30 50 CCEA CN(CCc1cccc(C#N)c1)C(=O)C[C@@H]1CNC[C@H]1O 1875401764 RDUVVLCQDRZISW-HUUCEWRRSA-N 287.363 0.530 30 50 CCEA C=CC[C@@H](NS(=O)(=O)c1cncc(OC)c1)C(=O)O 280908484 AEHLDJLMXRYQLW-SNVBAGLBSA-N 286.309 0.398 30 50 CCEA Cc1cc(C#N)c(N2CCC(O)(Cn3ccnn3)CC2)nn1 2325853518 RYRZLTRTYPJUDF-UHFFFAOYSA-N 299.338 0.280 30 50 CCEA O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]2O[C@@H]23)cc1 1775971597 WSDFWCIMZARLGY-IGCXTIMSSA-N 296.304 0.755 30 50 CCEA N#Cc1cc2n(n1)CCCN(c1n[nH]c(=N)s1)C2 1857682881 UWWYFDCEEDMPTG-UHFFFAOYSA-N 261.314 0.429 30 50 CCEA Cc1c(B2OC(C)(C)C(C)(C)O2)cnc(O)c1N 170003884 OQAABANMROYJQU-UHFFFAOYSA-N 250.107 0.977 30 50 CCEA CC1(c2cccc(CNC(=O)[C@@H]3CO3)c2)OCCO1 1875372894 PCMAVASMIIFQEP-LBPRGKRZSA-N 263.293 0.921 30 50 CCEA N#Cc1ccccc1O[C@@H]1CCN(CC(=O)O)C1=O 596010565 UBLXGNZMQVKUKQ-LLVKDONJSA-N 260.249 0.623 30 50 CCEA Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1 5050762 DPKIHOIRJXPLCT-UHFFFAOYSA-N 290.283 0.236 30 50 CCEA Cc1ncc(CNC(=O)[C@@]2(C#N)CCNC2)s1 592956978 KGJDDMYTMWELCY-LLVKDONJSA-N 250.327 0.571 30 50 CCEA C#CCOC[C@@H](O)CN1CCN(c2ccccc2F)CC1 20725068 DUQDCJFGORJECH-AWEZNQCLSA-N 292.354 0.958 30 50 CCEA CCN1CCN(CCOc2ccccc2C#N)C(=O)C1=O 34674805 LSFLDLQXSOAPEG-UHFFFAOYSA-N 287.319 0.628 30 50 CCEA N#Cc1ccccc1CO/N=C(\N)c1nonc1N 4181495 RNTSQXIVWAHBOX-UHFFFAOYSA-N 258.241 0.361 30 50 CCEA CC#CC(=O)N1CCC(C[C@H]2OCC[C@H]2C(N)=O)CC1 952886426 NTIKCNXGNRBPTB-CHWSQXEVSA-N 278.352 0.529 30 50 CCEA N#Cc1ccccc1S(=O)(=O)N1CCn2cncc2C1 72151738 SCHGQHZRJBUNIJ-UHFFFAOYSA-N 288.332 0.959 30 50 CCEA N#Cc1cc(F)c(S(=O)(=O)N2CCNCC2)c(F)c1 237708054 FWXAOBRDMAHZOJ-UHFFFAOYSA-N 287.291 0.430 30 50 CCEA C=C(C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C(=O)O)C1 263290469 YQXIBWYXFYTERX-VHSXEESVSA-N 261.343 0.935 30 50 CCEA COC[C@@H]1C[C@H](OC)CN1C(=O)c1cc(C#N)c[nH]1 284725170 LTYJHYYSNAGHJW-QWRGUYRKSA-N 263.297 0.762 30 50 CCEA N#CC1(C(=O)N2CCc3[nH]cnc3C2)CCOCC1 96162687 QQFLLDAJYYBJQP-UHFFFAOYSA-N 260.297 0.615 30 50 CCEA C=CCN(C(=O)[C@H]1CC(=O)N(C2CN(C)C2)C1)C1CC1 1614994529 XYNQDSBKUHXFPV-NSHDSACASA-N 277.368 0.326 30 50 CCEA C=CCN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C(C)C 67741318 SZIRRCVAJXNEJM-UHFFFAOYSA-N 265.313 0.337 30 50 CCEA C#CCCC1(CCC(=O)NC[C@@H]2CCC(=O)N2)N=N1 952882958 ZLRUYHLPTWVHJT-JTQLQIEISA-N 262.313 0.737 30 50 CCEA N#Cc1ccc(N[C@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)nn1 1775959903 FVZJJTVYLRLHAQ-MJVIPROJSA-N 287.323 0.586 30 50 CCEA N#Cc1c(SCCO)[nH]c(SCCO)c1C#N 71772696 FMEXSXPQQOOADE-UHFFFAOYSA-N 269.351 0.927 30 50 CCEA C[C@H]1OCCN(Cc2ccccc2C#N)[C@@H]1C(N)=O 284737697 XMZYNMSHDPBKRL-MFKMUULPSA-N 259.309 0.633 30 50 CCEA CC(C)(C)[C@@H](C#N)NC(=O)Cc1nc2ncccn2n1 330926575 IYTQNOWYYSEGIB-SECBINFHSA-N 272.312 0.721 30 50 CCEA C=CCn1c(CN)nnc1SCc1noc(COC)n1 426498563 NAYNLXUDEQZKOQ-UHFFFAOYSA-N 296.356 0.745 30 50 CCEA C=C(Br)CN1CCC[C@@H](O)[C@H]1C(=O)OC 189548587 FURAQIPFUTUCKO-BDAKNGLRSA-N 278.146 0.893 30 50 CCEA C=CCN1CC[C@H](N(C)c2nccc(OC)n2)C1=O 358672007 YJHGVORHTLQPEE-JTQLQIEISA-N 262.313 0.708 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(C#N)cc2)C1 284450486 BJCAQTYAYIOTRF-STQMWFEESA-N 259.309 0.633 30 50 CCEA COCCN/C(N)=N/CCNC(=O)c1ccc(Cl)cc1 264073976 GTVAAEQOLAFTHU-UHFFFAOYSA-N 298.774 0.621 30 50 CCEA Cn1nccc1[C@H]1OCC[C@@H]1NC(=O)C#CC1CC1 818100647 XYDRQLLXUUWWNM-FZMZJTMJSA-N 259.309 0.780 30 50 CCEA Cc1ccc(C#N)c(N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)n1 72142083 JSBUOZHEODKHDU-CRWXNKLISA-N 273.336 0.830 30 50 CCEA O=C(O)CCN/C=C1/C(=O)ON=C1c1ccccc1 252489346 JOPVHDLPMFAXTA-CSKARUKUSA-N 260.249 0.896 30 50 CCEA CC#CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 232615486 VEOMRAHBGWJVBX-UHFFFAOYSA-N 266.322 0.016 30 50 CCEA CN1CC[C@H]2OCCN(C(=O)c3cnccc3C#N)[C@@H]2C1 332206777 HPSUIVIVWXMQHC-ZIAGYGMSSA-N 286.335 0.498 30 50 CCEA COc1ccccc1OC[C@@H](C)NC(=O)[C@H]1CO1 1875372297 CFBYMWXWMVLAGC-BXKDBHETSA-N 251.282 0.978 30 50 CCEA C[C@H](O)CCn1ccc2[nH]c(=O)c(C#N)cc2c1=O 67772770 HYJAANJJENWQOD-QMMMGPOBSA-N 259.265 0.332 30 50 CCEA CCN(CC(=O)N1CCN(C2CC2)[C@H](C#N)C1)C1CC1 366712214 VMEIFHLLIHTSBW-CQSZACIVSA-N 276.384 0.669 30 50 CCEA CCC#CCN1CCN(c2ncnc3[nH]ccc23)C[C@H](O)C1 97797518 YQSFPHHUGURFEF-CYBMUJFWSA-N 299.378 0.854 30 50 CCEA CC#CC(=O)N1CC(C(=O)Nc2ccc3n[nH]cc3c2)C1 1875387136 QHFGQFAPRFJKLX-UHFFFAOYSA-N 282.303 0.983 30 50 CCEA CC1(C)NC(=O)CC[C@H]1NC(=O)c1cc(C#N)c[nH]1 334230585 SDPBWOKKVNKUOV-SNVBAGLBSA-N 260.297 0.673 30 50 CCEA C=CCn1c(CN)nnc1SCCn1cnnc1 426434437 IEKXDJOJBDLRHU-UHFFFAOYSA-N 265.346 0.307 30 50 CCEA Cc1c[nH]ccc1=NCCNC(=O)c1cc(C#N)cn1C 670469138 GUUHWVVUKTZFER-UHFFFAOYSA-N 283.335 0.864 30 50 CCEA C#CC1(O)CC(C(=O)NCc2ccc(O)c(OC)c2)C1 1615586888 RCESJOJAOXSYQF-UHFFFAOYSA-N 275.304 0.791 30 50 CCEA COc1ccc(/C(N)=N/OC(=O)N2CCOCC2)cc1 13634356 CLOWPMANDHLQJB-UHFFFAOYSA-N 279.296 0.784 30 50 CCEA CN1C/C(=N/S(=O)(=O)c2ccccc2)N(C)C1=O 100305601 KNLQZBULKGJPJK-BENRWUELSA-N 267.310 0.771 30 50 CCEA C[C@H](C#N)CNC(=O)[C@@H]1CCC[C@H]1C(=O)NC[C@@H](C)C#N 239591341 BAYMRBLKOBZSSD-YVECIDJPSA-N 290.367 0.954 30 50 CCEA O=C(O)c1ccc2c(/C=N/n3c(O)nnc3O)n[nH]c2c1 1875263879 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274.368 0.904 30 50 CCEA C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC=C 12373954 CZZVBODZMQRYAY-UHFFFAOYSA-N 278.337 0.887 30 50 CCEA C=CCOCC/N=C(/O)N1CCS(=O)(=O)C[C@@H](C)C1 328588891 YGWPLTIHCXWBGY-NSHDSACASA-N 290.385 0.470 30 50 CCEA OC[C@@H]1CCCN1/C(O)=N/CCc1cnccn1 329399731 VPCMOKXZGYHOKY-NSHDSACASA-N 250.302 0.390 30 50 CCEA Cc1cc(=NCCc2nc(N)cc(O)n2)[nH]c(C)c1C#N 2356159745 OVEXIFGRKTXSCE-UHFFFAOYSA-N 284.323 0.724 30 50 CCEA O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NO 3876676 NUKUFDXVDLVHJZ-UHFFFAOYSA-N 270.244 0.941 30 50 CCEA CC(C)[C@@](C)(C#N)NC(=O)CN1C[C@@H](C(N)=O)CC[C@H]1C 245877718 ZMCRUJRLMOWOPU-TYNCELHUSA-N 294.399 0.627 30 50 CCEA Cc1c(C(=O)N(C)CCC#N)cnn1-c1ccc(O)nn1 1361851580 IBODXNVZGQROIQ-UHFFFAOYSA-N 286.295 0.662 30 50 CCEA N#C[C@H]1[C@@H](c2ccccc2F)NC(=S)N[C@@H]1O 25630998 GRICPDYVLOGEDM-FXBDTBDDSA-N 251.286 0.803 30 50 CCEA OC[C@@H]1C[C@H](O)CN1/C(O)=N/[C@H]1CCCC12CCOCC2 328713636 NXBLNZNKPXTPMO-AVGNSLFASA-N 298.383 0.677 30 50 CCEA CC1(C)OB(c2cnc(NCCO)nc2)OC1(C)C 169746676 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C=C[C@@H]1OCCC[C@H]1NC(=O)N[C@@H](C)c1nnnn1C 1342012707 ZGSDQCVFXRGVIQ-AEJSXWLSSA-N 280.332 0.304 30 50 CCEA C=CCNC(=O)CN1CCN(c2cnccn2)[C@@H](C)C1 1615548429 DMURVKFJNLSNRX-LBPRGKRZSA-N 275.356 0.289 30 50 CCEA N#Cc1ccncc1N1C[C@@H]2COCC[C@]2(C(N)=O)C1 952851345 YLTOEWAQDIHUIE-RISCZKNCSA-N 272.308 0.281 30 50 CCEA Cc1cccn2cc(C(=O)N[C@@H]3CCCN(O)C3=O)nc12 1875317397 WMFDXSMDBZVNQP-SNVBAGLBSA-N 288.307 0.753 30 50 CCEA Cc1c(C(=O)N2CCC(C(N)=O)CC2)sc(N)c1C#N 184153 RWVILMNDGLHUTA-UHFFFAOYSA-N 292.364 0.848 30 50 CCEA N#CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N 71771337 YJYAKRJNVHKNFB-UHFFFAOYSA-N 289.700 0.250 30 50 CCEA CN1C[C@@H]2CN(C(=O)c3cc(C#N)c[nH]3)CCN2C1=O 365978917 MNEDPNOUWFDPTO-SNVBAGLBSA-N 273.296 0.078 30 50 CCEA CCN(C)C1(CN=c2[nH]cc(C#N)c(=N)[nH]2)CCCC1 584900144 PFULHFJMZWUGDE-UHFFFAOYSA-N 274.372 0.859 30 50 CCEA CC(C)C[C@@H]1C(=O)NCCN1C(=O)C#CC1CCOCC1 408524014 WYCGIOUNFXZTIH-CQSZACIVSA-N 292.379 0.790 30 50 CCEA CCc1nc(C#N)cc(N2CCN(C)C[C@@H]2CO)n1 585117907 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CCEA C=C[C@H](CO)NC(=O)c1cnc2sc(C)cn2c1=O 290463390 CPKJQAGKNMREHE-MRVPVSSYSA-N 279.321 0.341 30 50 CCEA C#CCN(Cc1ccc(F)cc1)Cc1nnn(C)n1 170616835 DBEAQOPUMHKEKN-UHFFFAOYSA-N 259.288 0.985 30 50 CCEA CO[C@H]1C[C@@H](C(=O)N=c2cc(C)n(CCC#N)[nH]2)N(C)C1 330577393 OXELSTFUSDHUCT-RYUDHWBXSA-N 291.355 0.185 30 50 CCEA C#Cc1cccc(CNC(=O)c2ccc3c(c2)B(O)OC3)c1 1776004604 VADDRXBKNUIAFU-UHFFFAOYSA-N 291.115 0.816 30 50 CCEA N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(Br)cc1 6535161 YIPIPMRBZHDVDN-VZUCSPMQSA-N 286.089 0.879 30 50 CCEA CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 53683291 HEGSGKPQLMEBJL-MBJXGIAVSA-N 292.372 0.163 30 50 CCEA in-vivo C#CCCC1(CCC(=O)NC2(C(=O)O)CC(O)C2)N=N1 1616032267 SNFNDOVQKNFXOF-UHFFFAOYSA-N 279.296 0.436 30 50 CCEA CS(=O)(=O)NC(=O)[C@H]1CCCN1c1ccc(C#N)cc1 1875390802 NAUXTVXXMKKJMY-GFCCVEGCSA-N 293.348 0.603 30 50 CCEA Cn1c(C#N)ccc1C(=O)N[C@H]1C[C@@H](O)[C@@H]1n1cccn1 888079329 XBGMKVHJHZICAO-CYZMBNFOSA-N 285.307 0.198 30 50 CCEA CN1CCO[C@@H]2CCN(C(=O)c3cc(C#N)cn3C)C[C@H]21 225434514 BSGKVNDMVXKDLY-ZIAGYGMSSA-N 288.351 0.442 30 50 CCEA CCN1CCOC[C@@H]1/C(O)=N/C[C@H]1CCCS1(=O)=O 329344963 BRQHUZNAMRHDHI-GHMZBOCLSA-N 290.385 0.241 30 50 CCEA COC[C@H]1CN(C(=O)C2(C#N)CCOCC2)CC(C)(C)O1 343784257 VSMXPVZKGKUSJQ-GFCCVEGCSA-N 296.367 0.959 30 50 CCEA C=CCN1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1 20161733 GGZLQRWHEHXMNO-UHFFFAOYSA-N 279.384 0.575 30 50 CCEA CCN1CCN(C(=O)[C@H](C)/N=C(/C)O)C[C@H]1c1ncc[nH]1 328628926 OERCTUXHCQCHTF-JQWIXIFHSA-N 293.371 0.980 30 50 CCEA CCN(CCC#N)C(=O)CN1C[C@@H](C)[C@H](C(=N)O)C1 330548051 DAOVYOKBJHYLQZ-GHMZBOCLSA-N 266.345 0.852 30 50 CCEA CC(=O)[C@@H]1C(=O)c2ccccc2S(=O)(=O)N1C/C=N/O 101921933 IQELITVOSXPSPK-XXLSNGBASA-N 296.304 0.291 30 50 CCEA CC1(C)CC(=O)C(=CNCCN2CCOCC2)C(=O)C1 100430556 JGVKCDKNGXTQRC-UHFFFAOYSA-N 280.368 0.750 30 50 CCEA COC[C@H]1CN(C(O)=Nc2ccnnc2C)CCO1 330082341 ASOIFZWWIIORLP-SNVBAGLBSA-N 266.301 0.678 30 50 CCEA COc1cnc(N=C(O)N[C@]2(CO)CCOC2)s1 330726928 LKSYHTRYUKYFRU-JTQLQIEISA-N 273.314 0.438 30 50 CCEA CC1(C)OB(c2cnn(S(=O)(=O)C3CC3)c2)OC1(C)C 222090230 CWOOICDCNKJNSS-UHFFFAOYSA-N 298.173 0.523 30 50 CCEA N#Cc1nccnc1N1CCC[C@@H](n2cncn2)C1 408088651 GKEYMVZTPQJELY-SNVBAGLBSA-N 255.285 0.781 30 50 CCEA C=CCN(CC=C)C(=O)CN[C@H]1CCCN(C(C)=O)C1 65465260 OHJWOHJSTGNDTQ-AWEZNQCLSA-N 279.384 0.788 30 50 CCEA N#Cc1cnc(N2CCOC[C@H]2[C@H]2CCCO2)cn1 376259281 BUHISWOSMRGPTF-NWDGAFQWSA-N 260.297 0.732 30 50 CCEA N#Cc1cccnc1N1CCC(NC(=O)c2cnn[nH]2)CC1 534635581 IRRYFNNTIORXQM-UHFFFAOYSA-N 297.322 0.470 30 50 CCEA CN(Cc1ccncc1)C(=O)C(=O)N1CC[C@](C)(C#N)C1 595127103 GWYWPDMARNVWKN-OAHLLOKOSA-N 286.335 0.802 30 50 CCEA N#C[C@H]1CN(c2nccn3cnnc23)CCN1C1CC1 363277849 FROVDIORDYFRCU-NSHDSACASA-N 269.312 0.301 30 50 CCEA N#Cc1cnn2cc(-n3cc([N+](=O)[O-])cn3)cnc12 124322 DAHKSBOPIYHBNB-UHFFFAOYSA-N 255.197 0.695 30 50 CCEA CCn1cc(S(=O)(=O)N(CC#N)CC#N)nc1C 330560706 HUENEVCQLCJBHE-UHFFFAOYSA-N 267.314 0.249 30 50 CCEA CC[C@@]1(O)CCN(C(=O)c2ccccc2C#N)C[C@H]1O 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CC#CC(=O)NCCS(=O)(=O)N1CCc2ccccc21 277685810 NIKIUPHXLLFNQB-UHFFFAOYSA-N 292.360 0.518 30 50 CCEA C=C[C@H](CO)NC(=O)C[C@@H]1C(=O)Nc2c(F)cccc21 826588351 UGVGABMFGPYDTB-SCZZXKLOSA-N 278.283 0.915 30 50 CCEA N#C[C@@H]1CNC[C@H]1NC(=O)[C@@H](N)CCc1ccccc1 1875277297 UDYFFIAZGCJRJU-HZSPNIEDSA-N 272.352 0.174 30 50 CCEA C=CCn1c(SC)nc2c1c(=O)[nH]c(=O)n2C 343045 QBSZZXOKZJJNRI-UHFFFAOYSA-N 252.299 0.331 30 50 CCEA CC(COC[C@H]1CO1)(COC[C@H]1CO1)COC[C@@H]1CO1 3137670 YIEBXCCPOCRXRB-RWMBFGLXSA-N 288.340 0.239 30 50 CCEA COCCN(C)CC(=O)N1CCC(C)(C#N)CC1 670458336 WIRSVSFKRWOHHC-UHFFFAOYSA-N 253.346 0.717 30 50 CCEA C=CCNS(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 13680520 NUBZCHNTRVYQHC-UHFFFAOYSA-N 284.337 0.519 30 50 CCEA CC#CC(=O)N[C@@H]1CC(=O)N(C2Cc3ccccc3C2)C1 14966895 VZHQYDIZDVGVAH-CQSZACIVSA-N 282.343 0.894 30 50 CCEA COC[C@H]1CN(C(O)=Nc2cccn(C)c2=O)CCO1 331241598 KBVVZQNRCKWHEZ-SNVBAGLBSA-N 281.312 0.278 30 50 CCEA Cn1ncc(C(=O)N[C@H]2C[C@H](CN)C2(C)C)c1C#N 2325800111 PWZBDJUDYPSMSK-KCJUWKMLSA-N 261.329 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276.292 0.562 30 50 CCEA CC#CC(=O)NC[C@H]1CCCN(C(=O)C(F)(F)F)C1 848336033 DMVNLMUXGBINPD-SECBINFHSA-N 276.258 0.927 30 50 CCEA N#CCc1ccccc1C(=O)N1CCN2C(=O)NC[C@@H]2C1 601288077 OTVZQNKNMBLKSP-GFCCVEGCSA-N 284.319 0.602 30 50 CCEA N#CCc1ccc(CN2CCC[C@](O)(CC(N)=O)C2)cc1 591644493 IJGLKKLHRVQBKP-INIZCTEOSA-N 287.363 0.955 30 50 CCEA COc1nccc(N2CCC(O)(CO)CC2)c1C#N 67741775 VGKURNFGQLGBLK-UHFFFAOYSA-N 263.297 0.285 30 50 CCEA C#CCN(C)[S@@](C)(=O)=NC(=O)C1(SC)CC1 1615550709 LWCDXJNPILVYFB-INIZCTEOSA-N 260.384 0.986 30 50 CCEA COC(=O)C1=C[C@@H]2[C@H](OS(C)(=O)=O)C[C@@H]3C=C[C@@H]1[C@@H]32 216397610 NPCOZSPTTNSKPU-VWNXEWBOSA-N 284.333 0.883 30 50 CCEA C=CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(CCN(C)C)C1 11842828 BPCACBSJZAHIDW-CQSZACIVSA-N 293.411 0.987 30 50 CCEA CC#CCN(C)S(=O)(=O)c1cc(C(=O)O)ccc1O 906995052 IJRLNTCMPJHEFS-UHFFFAOYSA-N 283.305 0.734 30 50 CCEA CN(C)[C@@H]1CN(c2cccnc2C#N)C[C@@H]1n1ccnn1 858756932 FVXIKQOLZLWANT-KGLIPLIRSA-N 283.339 0.536 30 50 CCEA 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261.285 0.899 30 50 CCEA NC(=O)c1cc(C/N=C(/O)[C@H]2CCCN2C2CC2)on1 330245168 XODYLLQGXHUPEC-LLVKDONJSA-N 278.312 0.857 30 50 CCEA C=CCn1c(CN)nnc1SCc1n[nH]c(C)n1 426544740 IRCJOQRRKPGPEX-UHFFFAOYSA-N 265.346 0.642 30 50 CCEA CN1CC[C@@H]2CN(C(=O)c3ccc(C#N)nc3)C[C@@H]21 1076093570 GPFOCXUVMPDCEK-YPMHNXCESA-N 256.309 0.729 30 50 CCEA N#Cc1cc2n(n1)CCN(C(=O)c1onc3ncccc13)C2 1775978806 DFAUGSRETLYLMR-UHFFFAOYSA-N 294.274 0.947 30 50 CCEA N#Cc1ccc(F)c(CN2CCC[C@](O)(C(N)=O)C2)c1 286055576 FTLMRGWYOKARGS-CQSZACIVSA-N 277.299 0.510 30 50 CCEA O=C1OC[C@@H]2CN(Cc3cc(C#CCO)cs3)CCN12 828644630 OSEBPYGJHXNDBV-LBPRGKRZSA-N 292.360 0.728 30 50 CCEA CC1(C)C(c2ccccc2)=[N+]([O-])[C@H](C(=O)O)N1O 2250559 SPOWEPPFOQIIAP-JTQLQIEISA-N 250.254 0.880 30 50 CCEA CC1(C)OB(c2cc([N+](=O)[O-])c3nncn3c2)OC1(C)C 170006806 IPWNRFMWXOSANF-UHFFFAOYSA-N 290.088 0.937 30 50 CCEA COCCN1CN(C(O)=Nc2ccnc(C)n2)CC1=O 330434861 LZCNMIVTJTVGFC-UHFFFAOYSA-N 279.300 0.079 30 50 CCEA Cc1ccc(C#N)c(N2C[C@H](CO)[C@H](CN(C)C)C2)n1 91860354 KXGYBKUDKFADMF-ZIAGYGMSSA-N 274.368 0.868 30 50 CCEA C#CCOc1ccc(CN[C@@H](C(=O)OC)[C@@H](C)O)cc1 170606961 HRRJVWCSAGIPMJ-BXUZGUMPSA-N 277.320 0.711 30 50 CCEA C=CCNC(=O)CN1CCN(c2cnccn2)[C@H](C)C1 1615548426 DMURVKFJNLSNRX-GFCCVEGCSA-N 275.356 0.289 30 50 CCEA C=CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C 119518 PPBAOLRCQUUVAV-UHFFFAOYSA-N 289.339 0.220 30 50 CCEA CN(C)[C@@H]1CN(Cc2ccnc(C#N)c2)C[C@@H]1n1ccnn1 888094399 LXDOSHOUPBREMU-CABCVRRESA-N 297.366 0.532 30 50 CCEA COCCn1cnnc1CCNC(=O)c1cc(C#N)c[nH]1 426359063 NFIVIMYTJOIRBX-UHFFFAOYSA-N 288.311 0.097 30 50 CCEA N#Cc1cnc(NCCN2CCCCC2=O)nc1N 670464141 WBTCGMXJZYXJOS-UHFFFAOYSA-N 260.301 0.355 30 50 CCEA N#Cc1cc(CN2CC[C@H](Nc3ncccn3)[C@@H](O)C2)c[nH]1 1565529250 APXDWFMPBMQHGT-KBPBESRZSA-N 298.350 0.724 30 50 CCEA C/N=C(/O)NCC(=O)N1CCC(c2cnc[nH]2)CC1 330540165 ROSRCKOSSSFCKO-UHFFFAOYSA-N 265.317 0.249 30 50 CCEA CS(=O)(=O)[C@H]1CCCN(c2cccnc2C#N)C1 290929631 JOFIXEIZJVONLA-JTQLQIEISA-N 265.338 0.967 30 50 CCEA O=C(O)C(=O)N1CCC[C@H](C/N=C(/O)[C@H]2CCCN2)C1 328596241 YQIQBWKJCFQPCE-NXEZZACHSA-N 283.328 0.018 30 50 CCEA N#C[C@]12[C@H]3C=C[C@@H](CC3)[C@]1(C#N)C(N)=NC21OCCO1 247632974 BVFFXNUDDUXEFP-DJIHRAIXSA-N 270.292 0.674 30 50 CCEA COCc1cc(=O)nc(N=C(N)Nc2ccccc2)[nH]1 12661634 VRBOOTFRDIFPNI-UHFFFAOYSA-N 273.296 0.975 30 50 CCEA biogenic O=C(ON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O)c1ccccc1 100697634 DVUMOURGLRGXST-WYUUTHIRSA-N 285.255 0.697 30 50 CCEA C=CC[C@]1(C(=O)NCCCc2cc(O)n[nH]2)CCCN1 585136485 IAKUBJDBLUZSQO-CQSZACIVSA-N 278.356 0.862 30 50 CCEA C=CCN1CCC[C@H]1C(=O)N1CCC(O)(CN(C)C)CC1 952869114 DCNYODNUIWNJEB-AWEZNQCLSA-N 295.427 0.552 30 50 CCEA CCc1nc(C#N)cc(N2CCN(C)C(=O)[C@H]2CC)n1 585098814 DYMWQMKPYIORGH-LLVKDONJSA-N 273.340 0.968 30 50 CCEA CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2cccc(C#N)c2)C1 312693459 MUVHECGDABULIR-RYUDHWBXSA-N 296.348 0.329 30 50 CCEA COC(=O)Oc1cncc(C(=O)ON2C(=O)CCC2=O)c1 493876 KUFRFEXNOJZACO-UHFFFAOYSA-N 294.219 0.448 30 50 CCEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)N=c2cco[nH]2)cnn1C 328614235 ACEVBXFFUIVURG-CMPLNLGQSA-N 291.311 0.995 30 50 CCEA CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)C1 2528531 KWQRKOSMSFLBTJ-QMMMGPOBSA-N 265.331 0.972 30 50 CCEA in-vitro C=CCn1c(C)cn2c3c(=O)n(CC)c(=O)n(C)c3nc12 4251011 YXQGEUJOAQLKOT-UHFFFAOYSA-N 287.323 0.664 30 50 CCEA C#C[C@H](NC(=O)NCC1(N2CCOCC2)CC1)C(C)C 225594881 UMXCFONGWNEALH-ZDUSSCGKSA-N 279.384 0.808 30 50 CCEA COc1ccc(COCC(=O)N2CC(CC#N)C2)cn1 600100862 VPUAPZBRPRJOHY-UHFFFAOYSA-N 275.308 0.979 30 50 CCEA CNc1ccnc(N2CCN(c3nccnc3C#N)CC2)n1 65395006 NALUNEXTSNJUKR-UHFFFAOYSA-N 296.338 0.507 30 50 CCEA Cn1cnc2cc(CC(=O)ON3C(=O)CCC3=O)ccc21 334161295 YTCOYGYCZIGXDJ-UHFFFAOYSA-N 287.275 0.723 30 50 CCEA Cn1nnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1 197927468 VOEFRGFXMMXFGK-UHFFFAOYSA-N 287.132 0.571 30 50 CCEA in-vitro N#Cc1ccc(N2CCC(S(N)(=O)=O)CC2)cn1 408369020 QNDLGUMHIVEPBD-UHFFFAOYSA-N 266.326 0.211 30 50 CCEA COCCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100627879 GHPKJCAYUWNXDF-UHFFFAOYSA-N 295.302 0.647 30 50 CCEA CN1C2(CCC2)COC[C@]1(CO)CN[C@H]1CC[C@H](C#N)C1 527949411 LBRUFDZQPVQCMF-OFQRWUPVSA-N 293.411 0.884 30 50 CCEA C=CCNC(=O)[C@@H](C)N1CCN(CCOC)[C@H](CC)C1 247021393 CQUPAWSGUBQKOA-ZIAGYGMSSA-N 283.416 0.720 30 50 CCEA Cc1ncc(S(=O)(=O)NC2(CO)CCC2)cc1C#N 253393827 OOCKUJRDQKEYIC-UHFFFAOYSA-N 281.337 0.455 30 50 CCEA OC[C@H]1CCCN1/C(O)=N/CCc1cnccn1 329399730 VPCMOKXZGYHOKY-LLVKDONJSA-N 250.302 0.390 30 50 CCEA C#C[C@H](NC(=O)NCC(=O)N1CCCC1)C(C)C 225589840 AARZOEBWBCCJND-NSHDSACASA-N 251.330 0.566 30 50 CCEA N#Cc1c[nH]c(Cl)nc1=N[C@@H]1C=C[C@H](CO)C1 585092721 KRUJEJAPMAIUKD-IONNQARKSA-N 250.689 0.772 30 50 CCEA C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccsc1C#N 593268922 HGUNHGCLMHJSAM-LURJTMIESA-N 274.323 0.713 30 50 CCEA C#CCO[C@H](C)C(=O)NCc1ccc(C(=O)O)nc1 910978979 BMAHMGXPXZKOCS-SECBINFHSA-N 262.265 0.434 30 50 CCEA CC1(C)OB(c2ccc(S(C)(=O)=O)cn2)OC1(C)C 170018338 OVDYWEFHXHWSTE-UHFFFAOYSA-N 283.158 0.784 30 50 CCEA C[C@@H](CN1CCOCC1)/N=C(/O)NC1CCOCC1 328773163 BJJDHEYOLLBWRR-NSHDSACASA-N 271.361 0.390 30 50 CCEA CCC(CO)(CO)NC[C@H](O)c1ccc(C#N)cc1 233038157 ZSURTLVYEPFOIO-ZDUSSCGKSA-N 264.325 0.315 30 50 CCEA C[C@](C#N)(NC(=O)Cn1nnc(-c2ccco2)n1)C1CC1 241862473 SQGVASDWAHTTRP-CYBMUJFWSA-N 286.295 0.742 30 50 CCEA CN(C)[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)[C@H]2CCO[C@H]21 222762200 SEUUOUNHMMBGMD-GWNIPJSYSA-N 274.324 0.334 30 50 CCEA CC1(C)OB(c2ccc(N3CC[C@@H](O)C3)nc2)OC1(C)C 201902361 XPCHHGJECYUSQD-GFCCVEGCSA-N 290.172 0.952 30 50 CCEA C[C@H]1C(=O)N(/N=C/c2cc(C(=O)O)cn2C)C(=O)N1C 1615616582 VQDBGLWLDSVWKF-PBUYIFKYSA-N 278.268 0.340 30 50 CCEA COc1cccc(O)c1/C=N/CCCNS(C)(=O)=O 912961520 BAWWLPXFAHAXRO-UKTHLTGXSA-N 286.353 0.759 30 50 CCEA C#CCNC(=O)NCCCN1C(=O)N[C@@](C)(CC)C1=O 112392314 NKLJOMFOMPVSFO-ZDUSSCGKSA-N 280.328 0.029 30 50 CCEA C#CC(C)(C)N1CCN(C(=O)c2cnccn2)CC1 1614693140 SWJCFYXUTRWGHF-UHFFFAOYSA-N 258.325 0.646 30 50 CCEA C[C@@H]1CN(C(=O)C2(C#N)CCOCC2)C[C@@]1(O)C1CC1 92078600 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288.347 0.761 30 50 CCEA CC(C)[C@](C)(C#N)NC(=O)Cn1cccc(C#N)c1=O 118965659 YECGFFXRYQZCJK-AWEZNQCLSA-N 272.308 0.774 30 50 CCEA COc1nccc(N2CCC(O)(C(=O)O)CC2)c1C#N 71754326 ODSDATWVJHYYSY-UHFFFAOYSA-N 277.280 0.378 30 50 CCEA C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCCN1C(C)=O 670460200 ZMBINWARWZCJKS-ZDUSSCGKSA-N 280.368 0.997 30 50 CCEA C#CCCC1(CCC(=O)N[C@@H]2C(=O)NCC2(C)C)N=N1 952880583 CBJYGVASGFENGB-LLVKDONJSA-N 276.340 0.983 30 50 CCEA Cc1c[nH]ccc1=NCCNC(=O)c1ccc(C#N)nc1 826783282 CODCESKKLJKCLF-UHFFFAOYSA-N 281.319 0.921 30 50 CCEA C=CCn1c(NCCCOC)nc2c1c(=O)[nH]c(=O)n2C 1845324 CNHQJGPBSYPZLV-UHFFFAOYSA-N 293.327 0.058 30 50 CCEA Cc1nc(C(=O)N2CCN3CCOC[C@H]3C2)ccc1C#N 373242449 FJOVZSUKUCBSIP-CYBMUJFWSA-N 286.335 0.418 30 50 CCEA CS(=O)(=O)O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]1[C@H]1[C@@H]2[C@@H]3[C@H]4C12OCCO2 247554690 XAOXLOGVUALWOO-AVXCFOOMSA-N 284.333 0.072 30 50 CCEA CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1OS(C)(=O)=O 91303440 MFYSGLYECJKQKA-SFYZADRCSA-N 281.330 0.255 30 50 CCEA in-vitro N#C[C@H]1CN(C(=O)C2CCC(O)CC2)CCN1C1CC1 376882375 QOYNFQNGGVVGML-QRMWWUJWSA-N 277.368 0.736 30 50 CCEA CC(C)NC(=S)N[C@@]1(C)CC[S@@+](=O)(O)C1 334158242 ATNXHOWWVCDPGG-VIFPVBQESA-P 251.397 0.994 30 50 CCEA C=CCc1c(C)nc(N)nc1N1CC[C@](O)(CO)C1 95363232 GHCHEEXLOHNWBU-CYBMUJFWSA-N 264.329 0.029 30 50 CCEA CC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@H]1O[C@@H]1[C@H]5[C@]2(C(C)=O)[C@H]4[C@H]1O[C@@H]31 254616732 TYRMFXIMXWHQHA-MPCCMRIRSA-N 272.300 0.437 30 50 CCEA CC1(C)OB(c2ccc(N)c(S(N)(=O)=O)c2)OC1(C)C 694942942 UXXRLZMQOWTALJ-UHFFFAOYSA-N 298.173 0.215 30 50 CCEA O=S1(=O)C[C@@H](O)[C@@H](/N=C/c2ccc(F)cc2)C1 1775970661 JHKFJRCIEYZPOD-OXBHAOQXSA-N 257.286 0.403 30 50 CCEA CN=c1nc(C(O)=Nc2cc(C)nn2C)cc(C)[nH]1 330366086 WNMHBMIYHWJROX-UHFFFAOYSA-N 260.301 0.927 30 50 CCEA C=CCNC(=O)CN1CCC(Cc2noc(C)n2)CC1 252496027 PEIJXQFXXHULII-UHFFFAOYSA-N 278.356 0.935 30 50 CCEA C#C[C@@H](NC(=O)CNC(=O)C(C)(C)C)[C@H]1CCOC1 170600943 QSDTWPNIDYKAEE-WDEREUQCSA-N 266.341 0.303 30 50 CCEA Cc1cc2ncc(C#N)c(NC(=O)[C@H]3CCOC3)n2n1 1857735553 RIXLPRVLLOHLLH-VIFPVBQESA-N 271.280 0.884 30 50 CCEA O=C(N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1)[C@H]1CO1 1875372596 JBTVGMRGMKTEQD-XJFOESAGSA-N 286.331 0.658 30 50 CCEA COC[C@H]1CN(/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)CC(C)(C)O1 329032892 XPTKRWPYFCRDJQ-WYUUTHIRSA-N 284.356 0.671 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(c2c(F)cc(C#N)cc2F)C1 284441338 FPGGBAYCTUZQJZ-KWQFWETISA-N 281.262 0.915 30 50 CCEA N#C[C@H]1CN(C(=O)COC[C@H]2CCCO2)CCN1C1CC1 222061758 JDBHCXQZYJGVLG-UONOGXRCSA-N 293.367 0.381 30 50 CCEA CS(=O)(=O)OCC1CCC2(CC1)OCCO2 98213414 PDQMFNUVJGFAEQ-UHFFFAOYSA-N 250.316 0.896 30 50 CCEA CC(C)N(C)S(=O)(=O)N1CCCn2nc(C#N)cc2C1 826805759 WVFLJVTUSSQTQY-UHFFFAOYSA-N 297.384 0.545 30 50 CCEA C=CCN1C[C@H](C(=O)NCCc2ncc[nH]2)CC1=O 952870388 YWDKXGUTCUZKRO-SNVBAGLBSA-N 262.313 0.103 30 50 CCEA COc1ccsc1S(=O)(=O)NCC#CCO 585114627 ODQGYJGOUSYACB-UHFFFAOYSA-N 261.324 0.031 30 50 CCEA N#Cc1ccc(NCCS(=O)(=O)N2CCCC2)cn1 721927249 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CN1CC(=O)OB([C@H](C=O)Cc2ccccc2)OC(=O)C1 170167368 WDVXGZWUULDONL-LBPRGKRZSA-N 289.096 0.318 30 50 CCEA C=CCN(Cc1ccccn1)C(=O)[C@@H]1CNCCO1 71614285 MRNXCXBQBYIXKV-ZDUSSCGKSA-N 261.325 0.585 30 50 CCEA COCCOc1nc(B2OC(C)(C)C(C)(C)O2)cnc1N 199488318 MILBNXKMZZQMKT-UHFFFAOYSA-N 295.148 0.383 30 50 CCEA CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1ccc(C#N)nc1 244673570 HRVOKVZJPYKKRN-STQMWFEESA-N 274.324 0.402 30 50 CCEA CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 16052385 HPEGNLMTTNTJSP-LBELIVKGSA-N 294.413 0.490 30 50 CCEA in-vivo CC1(C#N)CCN(C(=O)CN2CCCC[C@@H](O)C2=O)CC1 591714255 NSAFCINVRYCCDW-GFCCVEGCSA-N 293.367 0.512 30 50 CCEA Cc1cc(C)n2nc(C(=O)NCC#CCN(C)C)nc2n1 863981534 FWRXTBYPQFTCDH-UHFFFAOYSA-N 286.339 0.036 30 50 CCEA N#C[C@H]1CNC[C@H]1NC(=O)[C@@H](N)CCc1ccccc1 1875277299 UDYFFIAZGCJRJU-MELADBBJSA-N 272.352 0.174 30 50 CCEA N#Cc1cccnc1N1CCC(Cc2nn[nH]n2)CC1 1775984844 RERPFOMFDQMBIZ-UHFFFAOYSA-N 269.312 0.925 30 50 CCEA C#C[C@H](CO)NC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 491387863 ZCYBUCVKUHHLSM-NXEZZACHSA-N 268.313 0.106 30 50 CCEA CC[C@H](C)[C@H](OC)C(=O)N=c1[nH]n(C)cc1C#N 331149992 HRPNKJFJPCYTIK-WPRPVWTQSA-N 250.302 0.713 30 50 CCEA C=CCN(C(=O)[C@@H]1CCN2CCOC[C@@H]12)C1CC1 1615547488 AUEDANLXBDJBAU-OLZOCXBDSA-N 250.342 0.884 30 50 CCEA COCC#CCN1CCC[C@@]2(CC1)CNC(=O)N2 2325804134 WUOGLBJNOIVBNN-CYBMUJFWSA-N 251.330 0.174 30 50 CCEA N#Cc1cccc(C2(NCc3nc(=N)[nH]c(=N)[nH]3)CC2)c1 341946180 ULMCMGKHBKVVCL-UHFFFAOYSA-N 281.323 0.347 30 50 CCEA Cc1cc(C#N)nc(N2CCN(C)[C@H](c3ncc[nH]3)C2)n1 376418273 BQLFLPSQHJCYNJ-LBPRGKRZSA-N 283.339 0.873 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(Cc2cc(F)ccc2C#N)C1 284790282 YZNUSTSHRFBLTK-STQMWFEESA-N 277.299 0.772 30 50 CCEA C#CCNCC(=O)NC[C@@H](O)c1ccc(F)cc1 585136582 LTGMWFILORQETR-GFCCVEGCSA-N 250.273 0.198 30 50 CCEA CS(=O)(=O)Cc1cn(Cc2cccc(C#N)c2)nn1 2325759957 YYQQBUJPDZPPPC-UHFFFAOYSA-N 276.321 0.743 30 50 CCEA Cc1cc(C#N)cc(NC(=O)CN(C)S(C)(=O)=O)n1 585124623 JVOMFCKSJXHOGU-UHFFFAOYSA-N 282.325 0.092 30 50 CCEA CO[C@H]1CCN([C@H]2CCC[C@H]2NC(=O)CC#N)C1 886075543 NVRHYXUSROUOJU-TUAOUCFPSA-N 251.330 0.658 30 50 CCEA CC1(C)CCCN(CC(=O)N2CCOCC2)[C@@H]1C#N 444718772 PLTLQCRTMWTNFX-GFCCVEGCSA-N 265.357 0.859 30 50 CCEA CCC[C@H](C#N)NC(=O)c1nc(S(C)(=O)=O)ncc1C 597040976 CQVVEQVEIRLJOV-SECBINFHSA-N 296.352 0.611 30 50 CCEA CC#CC(=O)NC[C@H](O)CN(C)Cc1ccncc1 1875390093 WQWOCTWZGIHHPI-ZDUSSCGKSA-N 261.325 0.014 30 50 CCEA CC#CC(=O)N(CCn1ccnc1)C1CCN(C)CC1 1875379625 SDQUUGQWKZHBSO-UHFFFAOYSA-N 274.368 0.829 30 50 CCEA CN(CCC(=O)O)S(=O)(=O)c1ccc(C#N)c(F)c1 263108712 POJOOGGPVRVDGR-UHFFFAOYSA-N 286.284 0.793 30 50 CCEA COc1cc(CN2C[C@H](F)C[C@H]2C(N)=O)ccc1C#N 284695853 QIRFUEMSATZHMC-NEPJUHHUSA-N 277.299 0.965 30 50 CCEA CC(C)(O)C#Cc1ccc(C(=O)NCCOCCO)o1 952871702 BUQWQBAKSXBLMW-UHFFFAOYSA-N 281.308 0.141 30 50 CCEA C#Cc1ccc(CN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cc1 65382666 QVNPERCSJOMJHX-HNNXBMFYSA-N 297.358 0.153 30 50 CCEA C#CC1(NC(=O)[C@H]2CC(=O)N(CCOC)C2)CCCCC1 65431505 ULKJPDCQGNEVOC-ZDUSSCGKSA-N 292.379 0.934 30 50 CCEA CC1(Cn2cc(C(O)=Nc3nncs3)nn2)COC1 329782198 NUICMWZKNYYATB-UHFFFAOYSA-N 280.313 0.802 30 50 CCEA Cc1cc(=NC[C@@H]2CCNC[C@H]2O)[nH]c(C)c1C#N 534676144 MBRGLUCRGJUWJY-WCQYABFASA-N 260.341 0.374 30 50 CCEA C[C@@]1(C#N)CCCN(C(=O)CCCn2cnnn2)C1 670464066 NYIRNYRUAMIJNV-LBPRGKRZSA-N 262.317 0.606 30 50 CCEA COCCNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169746761 UTVRNERUNTXJIZ-UHFFFAOYSA-N 279.149 0.834 30 50 CCEA in-vitro CS(=O)(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1 130112705 PAOLXXUNZSIBBS-UHFFFAOYSA-N 277.309 0.570 30 50 CCEA N#Cc1ccccc1OCCN1CC[C@@](O)(c2c[nH]nn2)C1 284884838 SQSLAZKAYRBFEB-HNNXBMFYSA-N 299.334 0.649 30 50 CCEA N#Cc1ccc([N+](=O)[O-])c(NC[C@@H]2CC[C@H](C(N)=O)O2)c1 302213712 NRZQRXIXHBKBEX-JOYOIKCWSA-N 290.279 0.911 30 50 CCEA CC(=O)N[C@@H](C[S@@](=O)CC1(CC#N)CC1)C(=O)O 300445675 JRSHDOMUOJBCGS-NIVTXAMTSA-N 272.326 0.018 30 50 CCEA CC#CC(=O)N1CCCC[C@H]1c1n[nH]cc1C(N)=O 685941710 GXXLKFNVHLNANT-JTQLQIEISA-N 260.297 0.586 30 50 CCEA C#CCN(C)C/C=C/C(=O)N1CCOC(C)(C)C1 1875387691 SYWSBTZPGGTQBM-VOTSOKGWSA-N 250.342 0.745 30 50 CCEA C=CCn1cc(CNCCCc2nnn[nH]2)c(C)n1 55369523 WJYJYCALWHRHKB-UHFFFAOYSA-N 261.333 0.613 30 50 CCEA CC1(C)OB(c2cccc(C[C@@H](N)C(=O)O)c2)OC1(C)C 170005862 KZQZNCVEBLXMLJ-GFCCVEGCSA-N 291.156 0.940 30 50 CCEA Cn1cc(C#N)cc1C(=O)N1CC[C@H](N2CCOCC2)C1 176186949 CDZRZYYETDWUGF-ZDUSSCGKSA-N 288.351 0.443 30 50 CCEA C[C@@H]1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1 263591620 ARFHIAQFJWUCFH-MRVPVSSYSA-N 287.297 0.641 30 50 CCEA C#CCOCCOCCOCCOCCCC(=O)O 575411016 OEXSTNURGGFVTN-UHFFFAOYSA-N 274.313 0.551 30 50 CCEA N#Cc1ccnc(N2CC[C@@H]3OCc4cnnn4[C@@H]3C2)c1 1076061919 YBRRXDRGGFRYJX-OLZOCXBDSA-N 282.307 0.895 30 50 CCEA Cc1ccc(S(=O)(=O)N=C2NCN(C)CN2)cc1 19323977 XOOFIHIEKPAMNE-UHFFFAOYSA-N 268.342 0.079 30 50 CCEA Cn1ccnc(N2CCN(c3ccccc3C#N)CC2)c1=O 266357338 KGHKYNJBMIWGQT-UHFFFAOYSA-N 295.346 0.979 30 50 CCEA N#Cc1nccnc1N1CCN([C@@H]2CCSC2)CC1 372459887 KJYZXGQPPJYABT-LLVKDONJSA-N 275.381 0.976 30 50 CCEA C#CC[C@H](NC(=O)c1ccn(C(C)C)n1)C(=O)OC 521394781 PFSBURYHEIYRGQ-NSHDSACASA-N 263.297 0.759 30 50 CCEA C#C[C@@H](CO)NS(=O)(=O)c1sccc1OC 585114561 JRWINQRIQJVLFV-ZETCQYMHSA-N 261.324 0.029 30 50 CCEA C=CCC(=O)N1CCN(c2cnc(C#N)cn2)CC1 252492216 MFSBAWFVOXDXQR-UHFFFAOYSA-N 257.297 0.573 30 50 CCEA CO[C@@H]1CN(Cc2ccc(C#N)o2)C[C@H]1c1cn(C)nn1 886094272 ZMQZLCLDWCOJPG-GXTWGEPZSA-N 287.323 0.894 30 50 CCEA N#Cc1ccc(=N[C@H]2COC[C@@H]2N2CCCC2)[nH]c1 534649409 HIAUFPANMGBPDY-STQMWFEESA-N 258.325 0.650 30 50 CCEA C#CC1(O)CCN(C(=O)NCCCC(=O)OCC)CC1 708133866 MRLQJMSNBYZFBA-UHFFFAOYSA-N 282.340 0.499 30 50 CCEA CC(=N/NC(N)=S)/C(=N/O)C(=O)Nc1ccccc1 5638545 MCBACBVVTOOBMR-XBIPXKHBSA-N 279.325 0.664 30 50 CCEA N#Cc1ccc(OCC(=O)N2CCOC[C@@H]2C#N)cc1 266107723 RUUURDZXOWGRIT-LBPRGKRZSA-N 271.276 0.688 30 50 CCEA CC#CC(=O)NCC[C@@H]1CCCCN1C(=O)NC 1875378910 KXXJZOWCZOGVFX-NSHDSACASA-N 251.330 0.710 30 50 CCEA O=C(C/N=C(/O)c1ccsc1)N1CC[C@@H](CO)C1 330538969 LOIFRHPESHNTFS-SECBINFHSA-N 268.338 0.894 30 50 CCEA C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cccc(C#N)n1 589462594 DDMDTQMIRIYONM-SCZZXKLOSA-N 258.281 0.350 30 50 CCEA COc1ccccc1OC[C@H](C)NC(=O)[C@@H]1CO1 1875372298 CFBYMWXWMVLAGC-CABZTGNLSA-N 251.282 0.978 30 50 CCEA C=C(C)CN(CC)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1 65530647 USZAWLBEEYVTQF-LBPRGKRZSA-N 288.413 0.530 30 50 CCEA CC(C)/N=C(/O)N1CCC[C@H]1/C(O)=N/C[C@]1(O)CCOC1 328785096 OFQSFCAXFGTOFZ-SMDDNHRTSA-N 299.371 0.881 30 50 CCEA CSCC(=O)N1CCCn2nc(C#N)cc2C1 584904189 ZJJOEEIVZAMAKZ-UHFFFAOYSA-N 250.327 0.850 30 50 CCEA CC1(C)OB(c2cncc(S(C)(=O)=O)c2)OC1(C)C 169743611 BFWBUXKEBXAKDE-UHFFFAOYSA-N 283.158 0.784 30 50 CCEA in-vitro N#CCCS(=O)(=O)NC(=O)c1cnn2ccccc12 1875330797 CFEHTFFPPCGDMC-UHFFFAOYSA-N 278.293 0.308 30 50 CCEA Cc1nn(Cc2ccc(C(N)=O)cc2F)c(N)c1C#N 1875341919 OKSWQQMRYDZGPG-UHFFFAOYSA-N 273.271 0.932 30 50 CCEA N#CCNC(=O)CNC(=O)CCc1ccc2ccccc2n1 488466829 VMSJWVPOCNBPLD-UHFFFAOYSA-N 296.330 0.923 30 50 CCEA CCn1cc(CN2CC[C@@H](CO)[C@@H](O)C2)cc1C#N 1565530697 HIYSECLPBMTSMM-JSGCOSHPSA-N 263.341 0.555 30 50 CCEA C#CCOc1ccc(CN[C@H](C(=O)OC)[C@H](C)O)cc1 170606958 HRRJVWCSAGIPMJ-FZMZJTMJSA-N 277.320 0.711 30 50 CCEA N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCCN3C2=O)cc1 192404276 FPJFDLLCDGPHFM-NEPJUHHUSA-N 271.276 0.850 30 50 CCEA Cc1cc(S(=O)(=O)N2CC[C@H]3CNC[C@H]32)ccc1C#N 235973041 BKZIROGCJLINNC-GXTWGEPZSA-N 291.376 0.849 30 50 CCEA COC(=O)c1cc(CN[C@H]2CCCN(O)C2=O)ccn1 1875320080 FRXUQJLVQVRIGX-JTQLQIEISA-N 279.296 0.338 30 50 CCEA N#CC1(C(=O)N2CCO[C@@H](CC(=O)O)C2)CCCC1 238046589 KEWOFQOUDHCOJQ-JTQLQIEISA-N 266.297 0.772 30 50 CCEA Cc1cc(=N/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)[nH]o1 329388191 TZEJYNMXOVGHJB-SECBINFHSA-N 287.341 0.556 30 50 CCEA CN(C)C/C=C/C(=O)N(CCC#N)CCN1CCOCC1 265678171 VDVZPPWOLJTYBW-HWKANZROSA-N 294.399 0.179 30 50 CCEA C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccsc1C#N 593268923 HGUNHGCLMHJSAM-ZCFIWIBFSA-N 274.323 0.713 30 50 CCEA Cc1ccoc1CNc1c(C#N)c(=O)n(C)c(=O)n1C 291935988 SRXLUEIWMIMXPQ-UHFFFAOYSA-N 274.280 0.469 30 50 CCEA N#Cc1cccc(N2CCN(CC3OCCO3)CC2)n1 760912204 WCGXDRUGRYJHTE-UHFFFAOYSA-N 274.324 0.448 30 50 CCEA C=CCN1C[C@H](C(=O)Nc2cc(OC)ncn2)CC1=O 1875242925 IJPHOGDZZPXRFN-SECBINFHSA-N 276.296 0.458 30 50 CCEA CCC#CCN1CCN(S(=O)(=O)N2CCCC2)CC1 822522998 AKOWAFUWPLVOBK-UHFFFAOYSA-N 285.413 0.358 30 50 CCEA C[C@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1 170028906 NMQGFBNAKPAMKE-VIFPVBQESA-N 252.123 0.563 30 50 CCEA C[C@H]1CCN(C(=O)c2ccc(C#N)c(O)c2)[C@@H](C(N)=O)C1 188887866 WWKPTIIHFHYZMD-JOYOIKCWSA-N 287.319 0.990 30 50 CCEA O=C1[C@H]2[C@@H](C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@@H]54)[C@@H]13)[C@H]1C[C@H]2[C@H]2O[C@@H]12 253487864 SCPCCJJYFRQQTF-DFHLNNOMSA-N 272.300 0.437 30 50 CCEA C=CCN1CCC[C@H]1C(=O)N1C[C@@H]2CN(C)C[C@@H]2C1 670468191 ZDCPUHQIXMNBCV-MJBXVCDLSA-N 263.385 0.657 30 50 CCEA COc1ccc(/N=C2\C=C(O)NC2)cc1-n1cnnn1 1848443892 PRJGLILOKGNVDA-OQLLNIDSSA-N 272.268 0.746 30 50 CCEA C=CCn1c(CNC)nnc1SCCS(C)(=O)=O 426535491 MPCSQTYAWBBAKF-UHFFFAOYSA-N 290.414 0.320 30 50 CCEA CS(=O)(=O)O[C@@H]1CCCC[C@H]1N1CCOCC1 143619577 XXKFHSJCYRPODF-GHMZBOCLSA-N 263.359 0.606 30 50 CCEA Cc1nc(N2CCC[C@@](O)(C(=O)O)C2)ccc1C#N 1615572265 WDNPMEZFZFMYDB-ZDUSSCGKSA-N 261.281 0.678 30 50 CCEA N#Cc1ccnc(N[C@H]2C[C@@H](O)[C@@H]2n2cccn2)n1 886088556 JBCSHXJXBBQVCE-HBNTYKKESA-N 256.269 0.331 30 50 CCEA C=CCS[C@H](C)C(=O)N1CCn2c(C(N)=O)cnc2C1 67447119 NKCDMMMHQXBJQA-SECBINFHSA-N 294.380 0.632 30 50 CCEA C#CC[C@H](NC(=O)Cc1cc(F)c(F)cc1F)C(N)=O 162701675 LJZOVTDUJGKZFL-NSHDSACASA-N 284.237 0.640 30 50 CCEA CC(C)(O)C#Cc1ccc(CN2CC[C@H](O)[C@@H](O)C2)s1 828895254 PHFFTVOTYQBWBF-KBPBESRZSA-N 295.404 0.798 30 50 CCEA C#CCN1CCC(NCCN2CCC[C@@H](CO)C2)CC1 952959750 YMMLJCGETAMZLQ-OAHLLOKOSA-N 279.428 0.378 30 50 CCEA C=CCOCCNC(=O)N1CC[C@H]2OCCN(C)[C@H]2C1 225461049 YHVSMMPGORMDEX-QWHCGFSZSA-N 283.372 0.304 30 50 CCEA CCC1(C(=O)NC)CCN(c2nc(=N)c(C#N)c[nH]2)CC1 670463535 CJWQXUJTDUXNSM-UHFFFAOYSA-N 288.355 0.503 30 50 CCEA CCOc1ccc(N2C(=O)C[C@@H](NCC#N)C2=O)cc1 19770784 LNKOACNOJFAKRD-GFCCVEGCSA-N 273.292 0.830 30 50 CCEA CN(C)C/C=C/C(=O)NCCCn1ccnc1C#N 1875376931 NJUKAJMEVANZIJ-HWKANZROSA-N 261.329 0.379 30 50 CCEA C=CCN(CC=C)C(=O)CN1CCC[C@@H](C(N)=O)C1 65528513 GVXUXPIGDNDNRS-GFCCVEGCSA-N 265.357 0.384 30 50 CCEA COC[C@@H]1CN(c2cnc(C#N)cn2)CC(C)(C)O1 285254727 ZGSGZKVRYQOYDF-NSHDSACASA-N 262.313 0.978 30 50 CCEA N#Cc1ccccc1OCC(=O)N1CCC[C@H]2C(=O)NC[C@H]21 299743876 PSYHTBRNEFDQNH-CHWSQXEVSA-N 299.330 0.674 30 50 CCEA Cc1cc(=O)c2c([nH]1)C(=O)C(CN(C)C)=C(O)C2=O 16192392 AACWGNDFPACFNU-UHFFFAOYSA-N 262.265 0.436 30 50 CCEA CN(C)C(=O)C[C@@]1(O)CCCN(c2cnc(C#N)cn2)C1 591619181 YFQADFJNYBSFGV-AWEZNQCLSA-N 289.339 0.158 30 50 CCEA C#CC[C@]1(O)C[C@@H](C(=O)N(C)C[C@@H](O)C2CC2)C1 1775990435 FYUHNLBJBJBWBB-BZPMIXESSA-N 251.326 0.380 30 50 CCEA N=C(N/N=C/c1cn[nH]c1-c1ccccc1)N[N+](=O)[O-] 2912609 WOODZVJASDHGLD-VGOFMYFVSA-N 273.256 0.716 30 50 CCEA C[C@H](CNc1nccnc1C#N)N1CCOC[C@H]1C 242106338 WIXFSOXGPKOIAO-GHMZBOCLSA-N 261.329 0.869 30 50 CCEA N#Cc1ccc(S(=O)(=O)N[C@@H]2CCNC2=O)c(Cl)c1 534644810 UYZJQQPAJKJBCX-SECBINFHSA-N 299.739 0.378 30 50 CCEA Cn1cc(O[C@@H]2CN(c3ncccc3C#N)C[C@H]2O)cn1 599114062 KOMGIPOTILJHRO-CHWSQXEVSA-N 285.307 0.315 30 50 CCEA N/C(=N/OC(=O)c1ccccc1F)c1ncon1 16449399 PRNAVHQJJJVPGP-UHFFFAOYSA-N 250.189 0.686 30 50 CCEA CC1(C)OB(c2ccc(N)c(C(N)=O)c2)OC1(C)C 170003816 GMAGCHUKBODPKQ-UHFFFAOYSA-N 262.118 0.667 30 50 CCEA C[C@@H](CC(N)=O)N(C)C(=O)NCc1ccc(C#N)cc1 534666131 IPVUKQTXPONZEC-JTQLQIEISA-N 274.324 0.964 30 50 CCEA N#Cc1ccnc(N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)c1 1857689232 KDJAIGZVNXUAPE-IUODEOHRSA-N 286.335 0.421 30 50 CCEA C=CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 41571 MZMBRSVEDWDMAR-UHFFFAOYSA-N 289.339 0.600 30 50 CCEA C#CCN(C)C/C=C/C(=O)N(C)[C@@H]1CCC(=O)N(C)C1 1875387303 AVMZKLYQJOEYEL-KTRBRXNASA-N 277.368 0.187 30 50 CCEA CN1CCN(C(=O)Nc2cccc(C#N)c2)C[C@@H]1CO 687595951 MJQPAPHMYVKLSI-CYBMUJFWSA-N 274.324 0.698 30 50 CCEA CN1CCO[C@@H]2CCN(c3nccnc3C#N)C[C@H]21 225474253 MYXFLKHNQBCOLW-VXGBXAGGSA-N 259.313 0.258 30 50 CCEA C=CCNCC(=O)Nc1ccc(S(N)(=O)=O)cc1 5377358 HOJNRQPNWRTVSA-UHFFFAOYSA-N 269.326 0.048 30 50 CCEA CNS(=O)(=O)c1ccc(C#Cc2cnn(C)c2)cc1 888096421 UUUPFTVSEMYQJL-UHFFFAOYSA-N 275.333 0.728 30 50 CCEA N#Cc1ccc(F)c(CN2CCC[C@@](O)(C(N)=O)C2)c1 286055572 FTLMRGWYOKARGS-AWEZNQCLSA-N 277.299 0.510 30 50 CCEA N#CC1(NC(=O)Cn2nnnc2-c2ccsc2)CC1 592609824 RTIZOMPLEONVJO-UHFFFAOYSA-N 274.309 0.574 30 50 CCEA N#Cc1cccc(S(=O)(=O)NC[C@@H](O)C2CC2)c1F 1616033694 BOUUIQUWQIIIFU-SNVBAGLBSA-N 284.312 0.747 30 50 CCEA CN([C@]1(C#N)CCOC1)S(=O)(=O)c1cccnc1 408286099 KCAHNVYCWZVCGK-NSHDSACASA-N 267.310 0.385 30 50 CCEA CCc1nc(SCC(=O)NCCOC)[nH]c(=O)c1C#N 5238915 PFNGINWBRWGTDM-UHFFFAOYSA-N 296.352 0.059 30 50 CCEA CNC(=O)C[C@]1(O)CCCN(C(=O)C2(C#N)CCC2)C1 591669973 DLGQYMYTAVZBMP-CQSZACIVSA-N 279.340 0.170 30 50 CCEA C#CCCN1CCC[C@H](N2CCCS2(=O)=O)C1 366116909 IEORRDNIENLFJH-LBPRGKRZSA-N 256.371 0.510 30 50 CCEA Cc1ccc(S(N)(=O)=O)cc1B1OC(C)(C)C(C)(C)O1 170006230 RRDKUEMSNLMHIA-UHFFFAOYSA-N 297.185 0.942 30 50 CCEA COc1cccc(C(=O)NCCN=C(N(C)C)N(C)C)c1 253419624 QYVVHGPLNQEZRY-UHFFFAOYSA-N 292.383 0.904 30 50 CCEA C=CCNC(=O)CN1CCC[C@H](C2=NCCN2C)C1 1616030984 DGVVICLEQAWIDM-LBPRGKRZSA-N 264.373 0.345 30 50 CCEA C[C@@H]1CCN(C(=O)c2ccc(C#N)[nH]2)[C@@H]2C(=O)NC[C@H]21 1875308385 CSVNYGCVEDBUQI-QRTLGDNMSA-N 272.308 0.483 30 50 CCEA CCc1nn(C)cc1/C(O)=N/Cc1nc(O)n[nH]1 330630665 DJEIJTYDEZWORB-UHFFFAOYSA-N 250.262 0.311 30 50 CCEA CC(C)CCC[C@@H]1CN(C(=O)C[n+]2cc(O)on2)CCO1 11840781 APIIZUTXUGDUPJ-GFCCVEGCSA-O 298.363 0.721 30 50 CCEA O=C1Nc2ccccc2/C1=N/[C@@H]1CCS(=O)(=O)C1 13551531 BXYIRMQFJXNCTF-MRVPVSSYSA-N 264.306 0.615 30 50 CCEA CN1CC(=O)OB(/C=C/Cc2ccccc2)OC(=O)C1 169794886 PLRDFTXFIKIUAQ-WEVVVXLNSA-N 273.097 0.845 30 50 CCEA CCN(CC(=O)O)C1CC(/N=C(/O)c2nccnc2N)C1 328627845 GPWKOAFYWRHXJU-UHFFFAOYSA-N 293.327 0.301 30 50 CCEA C=CCNC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O 2064938 ADOQBYSSUYLZCD-UHFFFAOYSA-N 286.328 0.894 30 50 CCEA CC1=NN=C(O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1 95082635 FBWCDZDPENGCFS-UHFFFAOYSA-N 281.297 0.448 30 50 CCEA CC#CC(=O)NCCN1CCC(N(C)C(C)C)CC1 1875379734 VRVNISFISYOCIL-UHFFFAOYSA-N 265.401 0.931 30 50 CCEA N#Cc1c(N2CCCC3(C2)[C@H](O)C[C@H]3O)cc[nH]c1=N 2325875993 HXEHRBFPUGSVEM-VXGBXAGGSA-N 274.324 0.078 30 50 CCEA C#CCNC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@H](C)C1 374295093 LXQHDOBPGBVFMZ-ZIAGYGMSSA-N 278.400 0.287 30 50 CCEA CCC#CCN1CC[C@]2(CCCN(CCO)C2=O)C1 91754605 WRJUGRQWDFEPNW-OAHLLOKOSA-N 264.369 0.707 30 50 CCEA N#Cc1c(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(N)c1N 2566609 OCUNAJPPVRMERM-UHFFFAOYSA-N 296.246 0.463 30 50 CCEA CN1CC(=O)OB(c2cccc(Cl)c2)OC(=O)C1 169810446 MFTTTXKHIMZGGS-UHFFFAOYSA-N 267.477 0.067 30 50 CCEA in-vitro N#Cc1ccc(CNC(=O)N[C@H]2CCNC[C@@H]2O)cc1 1616158045 ZDHWCHYKCCKJJG-STQMWFEESA-N 274.324 0.080 30 50 CCEA COC(=O)[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 1535543866 XAXXGXIWADHYGD-LBPRGKRZSA-N 257.286 0.986 30 50 CCEA CC(C)[C@@](C)(C#N)NC(=O)Cn1ncsc1=O 155221348 FEHBQXQRBZQNID-SNVBAGLBSA-N 254.315 0.359 30 50 CCEA CC(C)n1ccc(C(=O)N[C@@H]2CCCN(O)C2=O)n1 408517519 KBJLNOAKAGVNDS-SNVBAGLBSA-N 266.301 0.574 30 50 CCEA N#Cc1c[nH]c(=O)n(Cc2cc(C3CC3)no2)c1=O 594905730 CNYWITHMZVZEDM-UHFFFAOYSA-N 258.237 0.322 30 50 CCEA C[C@@H]1C[C@@H](NC(=O)[C@]2(C#N)C[C@H]3C=C[C@H]2C3)C(=O)O1 1875341356 PYCHEYLQXXYZQQ-SLVJWFQDSA-N 260.293 0.913 30 50 CCEA C=C/C(O)=N/CCNS(=O)(=O)Cc1ccon1 328597075 DDXSIGSJAOYKEQ-UHFFFAOYSA-N 259.287 0.237 30 50 CCEA CN(CCN1CCCS1(=O)=O)C[C@@H](C#N)CCC#N 610604381 PCOYOJKQTLCDMW-GFCCVEGCSA-N 284.385 0.397 30 50 CCEA C=CCNC(=O)CN(C)C[C@@H]1CC(=O)N(C(C)(C)C)C1 1529099617 CNLIXCDLJDCSLZ-LBPRGKRZSA-N 281.400 0.867 30 50 CCEA CNC(=O)C[C@@]1(O)CCCN(C(=O)C2(C#N)CCCC2)C1 591672480 CMMWQLITEUEJEB-HNNXBMFYSA-N 293.367 0.560 30 50 CCEA N#Cc1cccc(N2CCC[C@@](O)(Cn3ccnn3)C2)n1 284418599 DPWGRDQPIBODLK-AWEZNQCLSA-N 284.323 0.576 30 50 CCEA N#Cc1c[nH]c(=NC[C@H]2CCN(C3CC3)C2)[nH]c1=N 584886220 VDXKMJUCSUXOPD-SECBINFHSA-N 258.329 0.079 30 50 CCEA N#C[C@@H]1COCCN1C(=O)CNC(=O)c1cccc(F)c1 267150084 IHIYYGJFHHVUAW-GFCCVEGCSA-N 291.282 0.306 30 50 CCEA N#Cc1ccc(OCCN2CCN(CCO)CC2)cc1 22943188 AATAKQVQEBOOLI-UHFFFAOYSA-N 275.352 0.547 30 50 CCEA COc1nccc(N2CC[C@H](CO)[C@@H](O)C2)c1C#N 72169150 KINYCNPXJBQYTG-SKDRFNHKSA-N 263.297 0.141 30 50 CCEA Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1C#N 200308596 QOENVFUTYLPBQM-UHFFFAOYSA-N 262.118 0.515 30 50 CCEA CCN1CCN([C@@H]2CCN(C(=O)CC3(C#N)CC3)C2)CC1 590227253 TYFKZSGUMBRFGF-CQSZACIVSA-N 290.411 0.919 30 50 CCEA CCN(CC)CC[C@@H](CO)Nc1ccc(C#N)nn1 225535721 AMGBWADEVYNNOK-LBPRGKRZSA-N 263.345 0.853 30 50 CCEA CN(C)[C@H]1CCCN(/C(O)=N/CCc2cnccn2)C1 329368534 JFBBUSFQICTCFC-ZDUSSCGKSA-N 277.372 0.959 30 50 CCEA N#Cc1ccnnc1N1CCN(c2ccnc(O)c2)CC1 1875306407 DZAPTDZXFPAARV-UHFFFAOYSA-N 282.307 0.775 30 50 CCEA CC1(C)OB(c2ccc(N)nc2C(=O)O)OC1(C)C 170004005 IKVZWRSTOHIHKD-UHFFFAOYSA-N 264.090 0.661 30 50 CCEA C=CCN1/C(=N/C(C)=O)S[C@H]2CS(=O)(=O)C[C@@H]21 5003608 OCUPRTIUSGTJNL-UXOBFIJVSA-N 274.367 0.289 30 50 CCEA C=CCCS(=O)(=O)N1CC[S@](=O)C[C@H](C)C1 225657004 GHROHSAERSXACT-BMIGLBTASA-N 265.400 0.593 30 50 CCEA C=CCn1ncc(CN2CCN(CCC(=O)O)CC2)c1C 534672989 XKQBZZKCFQVBTA-UHFFFAOYSA-N 292.383 0.970 30 50 CCEA CCC#CCN1CCCN(C(=O)[C@H]2CCOC2)CC1 1772812830 PTJNDRIJPMCASV-AWEZNQCLSA-N 264.369 0.971 30 50 CCEA C=CCNC(=O)CCc1ccc(S(=O)(=O)NC)cc1 6702773 XXWKSEBBPPWORG-UHFFFAOYSA-N 282.365 0.830 30 50 CCEA N#Cc1cccc(C(=O)NCCCN2CCNC(=O)C2)c1 269920478 MJMHCBAECRIVJP-UHFFFAOYSA-N 286.335 0.110 30 50 CCEA C=CCN1C[C@@H](C(=O)NCC(C)(C)COC)CC1=O 952980197 DJKQIBSVOMTSHF-NSHDSACASA-N 268.357 0.810 30 50 CCEA O=C1CS/C(=N\C(=S)NC(=O)c2ccccc2)N1 6227507 GTOWJDWFMVICEI-UHFFFAOYSA-N 279.346 0.920 30 50 CCEA O/N=C/c1cc[n+](C[n+]2ccc(/C=N/O)cc2)cc1 5567226 CMMIGIRGSXYBDN-UHFFFAOYSA-P 258.281 0.384 30 50 CCEA in-vivo CC#CC(=O)NCC(=O)N1CCOc2ccccc21 1875366985 BOQZLJZRSMRMKT-UHFFFAOYSA-N 258.277 0.552 30 50 CCEA C#CC(C)(C)OC[C@@H](O)CN1CCN(CC)CC1 23114611 KLBROJINNRGHGG-ZDUSSCGKSA-N 254.374 0.413 30 50 CCEA CS(=O)(=O)O[C@@H]1C[C@@H]2C=C[C@@H]3CC4(OCCO4)[C@@H]1[C@H]32 216396596 YBSKIIQWENRTAD-KNZXXDILSA-N 286.349 0.916 30 50 CCEA C[C@@H]1O[C@]2(O)CCCC[C@H]2[C@](C#N)(C(N)=O)C1(C#N)C#N 245255927 MNGGQDUHBPABEF-DUBDDPSESA-N 288.307 0.313 30 50 CCEA CC(=O)N(c1nc(/C=N/NC(=N)N)cs1)C1CC1 1875258715 FNVVBKSQTJLAJE-YIXHJXPBSA-N 266.330 0.475 30 50 CCEA C#CCCC1(CCC(=O)NCc2cnn(CCO)c2)N=N1 1875369081 YPTMXNHSTZCSLM-UHFFFAOYSA-N 289.339 0.847 30 50 CCEA CC1(C)OB(c2cnn(C[C@@H]3CO3)c2)OC1(C)C 306925897 NXGXPFAWZYOJDS-SNVBAGLBSA-N 250.107 0.581 30 50 CCEA CC(C)[C@@](C)(C#N)NC(=O)Cn1cccc(C#N)c1=O 118965558 YECGFFXRYQZCJK-CQSZACIVSA-N 272.308 0.774 30 50 CCEA CO/N=C/C(=O)Nc1ccc(C(=O)NCC(=O)OC)cc1 253405545 NYCANRZMYZDTRT-VIZOYTHASA-N 293.279 0.160 30 50 CCEA CN1C[C@]2(CCCN(C(=O)c3cc(C#N)c[nH]3)C2)OC1=O 426387173 XNJACRLMZRKJKB-AWEZNQCLSA-N 288.307 0.943 30 50 CCEA O=C(O)C[C@H]1COCCN1Cc1ccc(C#CCO)cc1 97766639 GIOHDSMXVPKMRD-HNNXBMFYSA-N 289.331 0.706 30 50 CCEA N#Cc1cnc(NCCCN2CCC[C@@H](CO)C2)nc1N 670452898 HLLGVAFHUNRUKN-LLVKDONJSA-N 290.371 0.437 30 50 CCEA CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169835844 CLGYHPYEQCQBDA-UHFFFAOYSA-N 297.185 0.894 30 50 CCEA in-vitro N#Cc1ccncc1N1CCN(Cc2nc[nH]n2)CC1 593506756 AYLLSRBZFZEWOX-UHFFFAOYSA-N 269.312 0.394 30 50 CCEA CNC(=O)[C@@H]1CCCCN1C(=O)c1ccnc(C#N)c1 280302628 OHDLJFGQJLTXST-LBPRGKRZSA-N 272.308 0.694 30 50 CCEA C#CCN(C)C/C=C/C(=O)N1CCC[C@]2(CNC(=O)C2)C1 1875387537 MLSLZUCZXGFYAR-NBUZRDOWSA-N 289.379 0.236 30 50 CCEA CO[C@@H]1CN(C(=O)C#CC2CC2)C[C@H]1c1cn(C)nn1 886085028 VTZOYADTSQPEGQ-WCQYABFASA-N 274.324 0.169 30 50 CCEA O=C1CCCC2=C1[C@@]1(O)C(=O)c3ccccc3[C@]1(O)O2 230059 RQRSZYHVVUHFRF-CABCVRRESA-N 272.256 0.796 30 50 CCEA C/C(O)=N/CC(=O)N(CC1CC1)C[C@@H]1CN(C)CCO1 328649834 VFMTUWAZVLKBQM-ZDUSSCGKSA-N 283.372 0.532 30 50 CCEA Cc1nc(C(=O)N2C[C@@H](F)C[C@H]2CO)ccc1C#N 364602100 QUZIFNLDBQBZNZ-QWRGUYRKSA-N 263.272 0.807 30 50 CCEA Cc1cccc(S(=O)(=O)N2CCC(N)CC2)c1C#N 237720886 SEOCDBHISXIWES-UHFFFAOYSA-N 279.365 0.979 30 50 CCEA O=C(C#C[C@@H]1CCCNC1)NC[C@H](O)c1ccc(F)cc1 585136499 IICSHUCCYARWHM-WFASDCNBSA-N 290.338 0.978 30 50 CCEA CCN1C[C@@H](CN(C)c2nccnc2C#N)CC1=O 670445505 WYRQAFRXDLSGHN-SNVBAGLBSA-N 259.313 0.653 30 50 CCEA CCN(CCC#N)C(=O)Cn1ccc(C)c(C#N)c1=O 163861682 RNPGFLPZSICYIK-UHFFFAOYSA-N 272.308 0.791 30 50 CCEA CC(=O)N1CCC(C/N=C(/O)c2cn[nH]c2)CC1 330616027 DDOCKQZHYWZZAO-UHFFFAOYSA-N 250.302 0.973 30 50 CCEA C#CCCC1(CCNC(=O)C[C@@H]2C(=O)N(C)N=C2C)N=N1 1875368623 GLXAFDWURVRAJB-NSHDSACASA-N 289.339 0.922 30 50 CCEA N#Cc1nccnc1N1CCC[C@H](n2cncn2)C1 408088650 GKEYMVZTPQJELY-JTQLQIEISA-N 255.285 0.781 30 50 CCEA CS(=O)(=O)C1CN(Cc2cccc(C#N)c2)C1 418085718 WFPLVDYBCXNMDZ-UHFFFAOYSA-N 250.323 0.787 30 50 CCEA C#CCCC1(CCC(=O)N[C@@H]2C[C@H](O)C[C@H]2C(=O)O)N=N1 1616032153 RLTMZIZUMZHOPU-GMTAPVOTSA-N 293.323 0.682 30 50 CCEA O=C(/C(=N/O)n1cnc([N+](=O)[O-])n1)c1ccccc1 436862 MTRMZZHITOJCIQ-LCYFTJDESA-N 261.197 0.705 30 50 CCEA Cc1nc(N2CCC[C@](O)(C(=O)O)C2)ccc1C#N 1615572264 WDNPMEZFZFMYDB-CYBMUJFWSA-N 261.281 0.678 30 50 CCEA Nc1nccnc1/C(O)=N/CCc1nnc2n1CCCC2 329552143 CYLVWOBKDJJSEB-UHFFFAOYSA-N 287.327 0.534 30 50 CCEA O=C(N[C@H]1CC(=O)N(c2c(F)cccc2F)C1)[C@@H]1CO1 1875372277 BHSACTZKOHAZPX-XVKPBYJWSA-N 282.246 0.585 30 50 CCEA Cc1nc([C@@H](NC(=O)[C@H]2CO2)c2ccccc2)no1 1875373154 VEKGTSQTVRAMJP-MNOVXSKESA-N 259.265 0.982 30 50 CCEA COC[C@H]1CN(C(=O)C2(C#N)CCCC2)CCO1 369627912 ANKTVHBVAJSPKS-LLVKDONJSA-N 252.314 0.944 30 50 CCEA Cc1[nH]c(CN2CC[C@@]3(CC(=O)NC3=O)C2)cc1C#N 82098510 OASLDEBKYXELCV-CQSZACIVSA-N 272.308 0.433 30 50 CCEA C=CCn1ncc(CN2CC[C@](C)(O)[C@@H](O)C2)c1C 96150138 DKYRUFATVINMQW-KBPBESRZSA-N 265.357 0.695 30 50 CCEA N#Cc1c[nH]c(N2CCCN(C(=O)C3CC3)CC2)nc1=N 670463508 YWSKUQGBWJDDHP-UHFFFAOYSA-N 286.339 0.210 30 50 CCEA C#C[C@@H](NC(=O)NCCc1nc(C)no1)C(C)C 225590871 OLCBLWPTDMWDSC-SNVBAGLBSA-N 250.302 0.878 30 50 CCEA Cn1ccc(=N/C(O)=N/C[C@H]2CCn3ccnc3C2)[nH]1 328629607 PALVDUUEUMONQR-JTQLQIEISA-N 274.328 0.627 30 50 CCEA Cn1cc(C#N)cc1C(=O)N[C@@H]1CCc2c[nH]nc2C1 335215223 ASUUTNZKPLITQZ-LLVKDONJSA-N 269.308 0.907 30 50 CCEA C[C@H](C(=O)N1CCOC[C@H]1C#N)N(C)CC(F)(F)F 408149076 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0.346 30 50 CCEA CS(=O)(=O)[C@@H](C#N)S(=O)(=O)c1ccccc1 390829 AEOQDPYDVGUUMY-SECBINFHSA-N 259.308 0.355 30 50 CCEA C=CCn1c(=O)c(C(=O)NCCO)c(O)c2ccccc21 100270305 VBZLDFPPDWMFJZ-UHFFFAOYSA-N 288.303 0.615 30 50 CCEA CC1(C)OB(c2cnc(N)c(C(=O)O)n2)OC1(C)C 170006110 XZEQEGFIWCPUGR-UHFFFAOYSA-N 265.078 0.056 30 50 CCEA C=C(C)Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C 266792 ZWERDOAUJRMJAZ-UHFFFAOYSA-N 266.326 0.721 30 50 CCEA C=CCn1c(S)nnc1CSc1nc(N)cc(N)n1 1893354 IXQLIRAURKOHRV-UHFFFAOYSA-N 295.397 1.000 30 50 CCEA O=C(ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1 2821117 NACXFYUMWSYYRU-UHFFFAOYSA-N 264.193 0.816 30 50 CCEA CN(CC(=N)O)C[C@@H]1CN([C@H]2CC[C@@H](C#N)C2)CCO1 330446385 HQFBVTFPTQKOAS-FRRDWIJNSA-N 280.372 0.847 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(c2ncc(Cl)c(C)c2C#N)C1 284439581 FMEMCWMDUGDQJR-KWQFWETISA-N 294.742 0.994 30 50 CCEA COCCN1CC[C@@H](CNC(=O)c2cc(C#N)c[nH]2)C1 426436850 ZHWMQGXTTIJTIN-NSHDSACASA-N 276.340 0.584 30 50 CCEA COc1cccn(CC(=O)N2CCC[C@@H](C#N)C2)c1=O 95527455 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CCEA N#Cc1cc(N2CC[C@](O)(Cn3ccnn3)C2)ccn1 585789270 YJZDFAXQVSKRAS-CYBMUJFWSA-N 270.296 0.186 30 50 CCEA N#Cc1cc([N+](=O)[O-])ccc1N1CCN[C@H](CO)C1 1616037884 IIZBFHVERGBYBU-JTQLQIEISA-N 262.269 0.237 30 50 CCEA COC(=O)C(C(=O)OC)c1ccc(C#N)cc1[N+](=O)[O-] 4362892 VTDCKPNYQDVOLO-UHFFFAOYSA-N 278.220 0.896 30 50 CCEA in-vitro C=CCNC(=O)CN1CCC(O)(c2cccnc2)CC1 12113216 HRJYFXBQTXHXOA-UHFFFAOYSA-N 275.352 0.667 30 50 CCEA N#Cc1cc(CN2CCC3(CC2)CC(=O)NCCO3)c[nH]1 1857693396 VPQXXMUZFJGAQI-UHFFFAOYSA-N 288.351 0.757 30 50 CCEA N#Cc1c(F)cccc1N1CC[C@](O)(Cn2ccnn2)C1 585788739 JYKMCVYZFFCTDX-CQSZACIVSA-N 287.298 0.930 30 50 CCEA CC1(C)OB(c2cnc(C(N)=O)c(F)c2)OC1(C)C 307299169 UVDLIWXJLVBWRX-UHFFFAOYSA-N 266.081 0.619 30 50 CCEA C=CCOCCNC(=O)c1nccn2cc(C)nc12 683334189 FACBOMFTTXLPDP-UHFFFAOYSA-N 260.297 0.970 30 50 CCEA C=C(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](C(=O)O)C1 263290468 YQXIBWYXFYTERX-UWVGGRQHSA-N 261.343 0.935 30 50 CCEA CCC#CCN1CCCN(C(=O)[C@@H]2CCOC2)CC1 1772812833 PTJNDRIJPMCASV-CQSZACIVSA-N 264.369 0.971 30 50 CCEA CC#CC(=O)N[C@@H]1CC(=O)N(CCc2ccccc2)C1 12476831 CWAYLIFHXZUOSR-CQSZACIVSA-N 270.332 0.970 30 50 CCEA C[C@@H]1C[C@@H](NC(=O)[C@@]2(C#N)C[C@H]3C=C[C@H]2C3)C(=O)O1 1875341357 PYCHEYLQXXYZQQ-ZZPVQSCKSA-N 260.293 0.913 30 50 CCEA CCON/C=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100250366 AZQKJDLVPMZJOH-JARNTUPDSA-N 269.297 0.769 30 50 CCEA C=CCn1cc(CNCCN2CCC[C@H](O)C2)c(C)n1 55226105 GPKNSOXKCAPTIY-HNNXBMFYSA-N 278.400 0.924 30 50 CCEA N#Cc1cccc(CS(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1 330526770 LBUBFTXEOXYDOD-STQMWFEESA-N 298.339 0.793 30 50 CCEA N#Cc1ccc(F)cc1CN1CC[C@](O)(c2c[nH]nn2)C1 284893722 TYIFYZAABQWKEZ-CQSZACIVSA-N 287.298 0.909 30 50 CCEA N#Cc1cccc(N[C@@H]2COCC[C@@H]2OCCO)n1 220709407 MWQQHIRUHZDZED-NEPJUHHUSA-N 263.297 0.532 30 50 CCEA C=CCOCCNC(=O)N1CC[C@@H]2OCCN(C)[C@H]2C1 225461080 YHVSMMPGORMDEX-STQMWFEESA-N 283.372 0.304 30 50 CCEA COc1cccc(/C=N/Nc2nc(=O)c(C)n[nH]2)c1O 3902049 OFUZDJSGGHQILN-AWNIVKPZSA-N 275.268 0.634 30 50 CCEA Cn1cnnc1C[C@]1(O)CCCN(c2ccc(C#N)nc2)C1 886065675 OPHIYRIZUYSZNT-OAHLLOKOSA-N 298.350 0.656 30 50 CCEA Cc1nsc(N2C[C@@H](N)[C@H](c3cnn(C)c3)C2)c1C#N 333544657 IJYXORNIRPXAFS-NWDGAFQWSA-N 288.380 0.988 30 50 CCEA N#Cc1ccnc(N2C[C@H](O)[C@@H](N3CCCC3)C2)c1 670448986 GGQVJLLICOGQDC-STQMWFEESA-N 258.325 0.599 30 50 CCEA CNC(=O)c1n[nH]c2c1CN(c1ncccc1C#N)CC2 670459277 BIZOZUPTURDMJV-UHFFFAOYSA-N 282.307 0.599 30 50 CCEA CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1OS(C)(=O)=O 91303441 MFYSGLYECJKQKA-YUMQZZPRSA-N 281.330 0.255 30 50 CCEA in-vitro C=CCCS(=O)(=O)Nc1ccc(-n2nn[nH]c2=O)cc1 195505693 GPIUHFQXTIFZHC-UHFFFAOYSA-N 295.324 0.273 30 50 CCEA C/C(O)=N/CC(=O)N(CC1CC1)C[C@H]1CN(C)CCO1 328649833 VFMTUWAZVLKBQM-CYBMUJFWSA-N 283.372 0.532 30 50 CCEA C#CCCCS(=O)(=O)N1CC(NC(=O)C2CCC2)C1 367796067 XNLFNDBGQUZNPN-UHFFFAOYSA-N 284.381 0.330 30 50 CCEA N#Cc1c[nH]c(C(=O)NCCN2CCC[C@@H](CO)C2)c1 299780306 RYIJSRFYEZTCGA-LLVKDONJSA-N 276.340 0.320 30 50 CCEA CC1(C)OB(c2cnc(S(C)(=O)=O)nc2)OC1(C)C 204882845 YAXBYBLHCBWEBF-UHFFFAOYSA-N 284.146 0.179 30 50 CCEA C#C[C@H]1COCCN1C(=O)c1ccc(N2CCCC2)nn1 491295058 FLXBFFMQIQASHY-LBPRGKRZSA-N 286.335 0.551 30 50 CCEA C=CCn1c(CN)nnc1SCc1ccnn1C 534675228 GWDQKOLXNPNHEO-UHFFFAOYSA-N 264.358 0.949 30 50 CCEA CC#CC(=O)N[C@H]1CN(c2ccc(OC)cc2)C1=O 1875309071 PNBRSWYISYWVGR-LBPRGKRZSA-N 258.277 0.550 30 50 CCEA CC#CCS(=O)(=O)NC(=O)c1cccc(C(=O)OC)c1 225743179 MHDSLTGGRMTURM-UHFFFAOYSA-N 295.316 0.556 30 50 CCEA Cc1nc(C(=O)N2CCN3C(=O)N(C)C[C@@H]3C2)ccc1C#N 373276842 DJOZQTNDWDURKH-GFCCVEGCSA-N 299.334 0.454 30 50 CCEA C=CCn1c(CN)nnc1SCc1nncn1C 534656053 ICEJEKFFSWOPIF-UHFFFAOYSA-N 265.346 0.344 30 50 CCEA CCC#CCN1CC[C@@H](NC(=O)c2cc(C)on2)[C@H](O)C1 299784897 IUHKXDFRQZLTPQ-TZMCWYRMSA-N 291.351 0.561 30 50 CCEA C#C[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@H]1CCCO1 390833660 KZOUDAWPOYRZCA-QLFBSQMISA-N 273.332 0.887 30 50 CCEA C[C@H]1CC(=NC(=O)c2cn(C3CCOCC3)nn2)NO1 810787116 KQMAEJAKXRTXJA-QMMMGPOBSA-N 279.300 0.482 30 50 CCEA CC(C)(O)C#Cc1cccc(C(=O)N2C[C@@H](O)[C@H](F)C2)c1 1506397169 INPKLYYJLIYBRA-ZIAGYGMSSA-N 291.322 0.964 30 50 CCEA CN(Cc1ccnn1C)C(=O)C(=O)Nc1ccc(C#N)cc1 351873375 BLFOLZSRQIVPMW-UHFFFAOYSA-N 297.318 0.889 30 50 CCEA CN(CCNc1ncccc1C#N)CCS(C)(=O)=O 952880706 IFZDIHAQNOJFCQ-UHFFFAOYSA-N 282.369 0.342 30 50 CCEA C#C[C@H](NC(=O)N[C@H](CC)C(=O)N1CCOCC1)C(C)C 225592953 ITPBPEPBRCZZLC-QWHCGFSZSA-N 295.383 0.581 30 50 CCEA C#C[C@H](C)NC(=O)c1cccc(C(=O)N[C@@H](C)C#C)c1N 408522259 GHIHLWNVATVXQO-QWRGUYRKSA-N 283.331 0.772 30 50 CCEA N#Cc1c(N2CC(c3nc[nH]n3)C2)ccc([N+](=O)[O-])c1N 1775990954 BUIATCKFYMVHMS-UHFFFAOYSA-N 285.267 0.771 30 50 CCEA C=CC1CCN(C(=O)CCN2C(=O)CCC2=O)CC1 110360522 PUIHDNCNYYBGSD-UHFFFAOYSA-N 264.325 0.950 30 50 CCEA C=CCNC(=O)CN(C)[C@@H]1CCCC[C@H]1S(C)(=O)=O 240471589 GCWNJJIEYSBDQX-VXGBXAGGSA-N 288.413 0.576 30 50 CCEA CCON/C=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 5061699 AZQKJDLVPMZJOH-DMEOUFDRSA-N 269.297 0.769 30 50 CCEA COC(=O)c1cc(CN[C@@H]2CCCN(O)C2=O)ccn1 1875320081 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N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CN)cc1 131717794 YRDFRLKQXKVZMD-LLVKDONJSA-N 265.338 0.670 30 50 CCEA Cc1[nH]c(CN2CCO[C@@H](C(=O)N(C)C)C2)cc1C#N 584895947 VZFMBYNLEPBOHZ-CYBMUJFWSA-N 276.340 0.484 30 50 CCEA CN1C(=O)[C@@H]2CCC[C@H]1CN(c1nc(=N)c(C#N)c[nH]1)C2 670471410 XNGHNQHVKLZUPY-KOLCDFICSA-N 286.339 0.208 30 50 CCEA C#CCNC(=O)c1ccc(N[C@H]2CCC[C@@H]2O)nc1 195575408 QWYJZYJLKGQBKL-RYUDHWBXSA-N 259.309 0.770 30 50 CCEA Cc1cc(C(=O)N(C)C[C@H]2CN(C)CCO2)ncc1C#N 601734281 IUWLGOLHOJJPBC-CYBMUJFWSA-N 288.351 0.664 30 50 CCEA CN1CCN(c2cccc(C#N)n2)C[C@]12CCNC(=O)CC2 92028360 PKABMPQPMSNSTR-INIZCTEOSA-N 299.378 0.744 30 50 CCEA C=CCN1CCC[C@H]1C(=O)NCC1(O)CCN(C)CC1 670462972 PBHADBYCZRGOII-ZDUSSCGKSA-N 281.400 0.210 30 50 CCEA C[N+]12CC(=O)O[B-]1(c1cc3ccccc3s1)OC(=O)C2 675037927 DNFFKQOMJQDDOB-UHFFFAOYSA-N 289.121 0.607 30 50 CCEA C=C(C)COCCNC(=O)N(C[C@H](C)O)[C@H](C)CO 190735041 QSCHOVJGPXJUFT-NEPJUHHUSA-N 274.361 0.352 30 50 CCEA N#Cc1ccc(CN2CCC[C@@](O)(CC(N)=O)C2)c(F)c1 591629123 CZXSBFWBOBGERT-OAHLLOKOSA-N 291.326 0.900 30 50 CCEA Cc1cc(C#N)nc(N2CCN(C3CC3)[C@H](C#N)C2)n1 368544438 JRTUEAFFKUMOSL-CYBMUJFWSA-N 268.324 0.833 30 50 CCEA C#CCNC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 170191621 ZWUQJRDDUJEYSI-SECBINFHSA-N 256.261 0.421 30 50 CCEA CO[C@@H]1C[C@@H](CO)N(C(=O)c2cccc(CC#N)c2)C1 284771324 HTDYWPACIYAXLU-UONOGXRCSA-N 274.320 0.974 30 50 CCEA CN1CC(=O)OB([C@H]2O[C@@H]2c2ccc(F)cc2)OC(=O)C1 257354832 ASADHTBYUOQGHV-OLZOCXBDSA-N 293.059 0.325 30 50 CCEA CN(C)CC#CCNc1ncc([N+](=O)[O-])cc1C(N)=O 585135067 WEZFBSLUHTYYBQ-UHFFFAOYSA-N 277.284 0.066 30 50 CCEA C=C(Br)CN1CCC[C@H](O)[C@@H]1C(=O)OC 189548647 FURAQIPFUTUCKO-DTWKUNHWSA-N 278.146 0.893 30 50 CCEA N#Cc1cccnc1N1CC[C@@]2(CNC(=O)CO2)C1 1772804445 AHHUKMWMYADLCZ-CYBMUJFWSA-N 258.281 0.049 30 50 CCEA C=C(C)CN(CC)C(=O)Cn1nnnc1CN(C)C(C)C 12763453 VVVQLCQCIPAEPM-UHFFFAOYSA-N 294.403 0.938 30 50 CCEA CC#CC(=O)N[C@H]1CS(=O)(=O)Cc2ccccc21 857728174 YCEGGZUYZNBSLF-LBPRGKRZSA-N 263.318 0.796 30 50 CCEA C=CCN(CC=C)C(=O)CN[C@@H]1CCCN(C(C)=O)C1 65465264 OHJWOHJSTGNDTQ-CQSZACIVSA-N 279.384 0.788 30 50 CCEA N#Cc1ccc(CN2CCO[C@@H](Cn3ccnn3)C2)nc1 602908741 QSEGAOQWLDFDES-CQSZACIVSA-N 284.323 0.446 30 50 CCEA CO[C@H]1CCOC[C@@H]1NC(=O)c1ccc(C#N)nc1 1565509206 RGRJKLOLVLKERD-RYUDHWBXSA-N 261.281 0.487 30 50 CCEA N#Cc1ccnc(N2CC[C@]3(CNC(=O)CO3)C2)c1 1772814772 AWEFFKHGOMZBMI-ZDUSSCGKSA-N 258.281 0.049 30 50 CCEA N#CC1(NC(=O)CN2CCCC[C@H](O)C2=O)CCCCC1 591701800 FHOUYAUEPOGKTG-LBPRGKRZSA-N 293.367 0.702 30 50 CCEA N#C[C@H]1CC(F)(F)CN1C(=O)c1ccc2nn[nH]c2n1 1875370107 BTCQPMPHPYKVDR-ZCFIWIBFSA-N 278.222 0.726 30 50 CCEA C=CC[C@@]1(CO)CCCN(CCS(C)(=O)=O)C1 91738110 HCXXEOWAVMPVDN-GFCCVEGCSA-N 261.387 0.682 30 50 CCEA CN1C(O)=N[C@@H]2CN(/C(O)=N/C3CCC3)CC[C@@H]21 329126691 MTTQPWJCVMEKQK-ZJUUUORDSA-N 252.318 0.755 30 50 CCEA CN1C(=C2C(=N)N(N)CC2=O)N(C)c2ccccc21 334157782 DOIILVAGYPBPRN-UHFFFAOYSA-N 257.297 0.520 30 50 CCEA N#Cc1cccc(C(=O)N[C@H]2CCOC[C@@H]2OCCO)c1 1565516986 FQFJKSOHKGRJIK-KBPBESRZSA-N 290.319 0.454 30 50 CCEA CC#CC(=O)N[C@H]1CC(=O)N(c2cccc(OC)c2)C1 801145948 CDUVAHYYSIIMHC-NSHDSACASA-N 272.304 0.940 30 50 CCEA COCCN1CN(/C(O)=N/[C@H](C)[C@@H]2CCCOC2)CC1=O 328761388 XZMKLXFWLKVXEH-VXGBXAGGSA-N 299.371 0.464 30 50 CCEA CC#CC(=O)NC1CCN(C(=O)c2ccncc2)CC1 1326642990 UQTXKOPLCQVPCF-UHFFFAOYSA-N 271.320 0.826 30 50 CCEA COc1cc(/C=N/N=C2\NC(=O)CS2)cc(OC)c1O 5034910 KQJXKUKBNBJARF-WLRTZDKTSA-N 295.320 0.962 30 50 CCEA CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3 128330 LYUSBKUUPKVVPG-UHFFFAOYSA-N 285.259 0.678 30 50 CCEA COc1cc([N+](=O)[O-])cc(C=NNC(N)=S)c1O 252477591 QZRBVIYABAAKHQ-UHFFFAOYSA-N 270.270 0.476 30 50 CCEA N#Cc1cccc(N2CC[C@@H]3OCc4cnnn4[C@H]3C2)n1 299787098 SXJIKFWMFMESPS-STQMWFEESA-N 282.307 0.895 30 50 CCEA CCN(C[C@@H](C)C#N)C(=O)c1ccc(=O)n(CC)n1 110634455 BMXADAQDXHHREY-JTQLQIEISA-N 262.313 0.885 30 50 CCEA C#CCC1(NC(=O)/C=C/CN(C)C)CCOCC1 1875377143 UFBRRORHTIRURP-AATRIKPKSA-N 250.342 0.793 30 50 CCEA C=CCNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O 18149023 OYHJEHPDEQEJGV-PHIMTYICSA-N 262.309 0.630 30 50 CCEA Cc1noc([C@@H](NC(=O)[C@@H]2CO2)c2ccccc2)n1 1875372491 GWYUNHWJHSRUBS-QWRGUYRKSA-N 259.265 0.982 30 50 CCEA CC1(C)OB(c2cccc3nc(N)nn23)OC1(C)C 170008277 AERLVFFALTTYTJ-UHFFFAOYSA-N 260.106 0.611 30 50 CCEA N#C[C@@H]1CN(C(=O)/C=C/c2cncc(O)c2)CCN1C1CC1 374775153 BYJSQWKGOOHVET-KHZFFFCDSA-N 298.346 0.999 30 50 CCEA N#Cc1c[nH]c(C(=O)N2C[C@H](O)[C@@H](N3CCCC3)C2)c1 584897968 VEWONGAXEPMFEH-STQMWFEESA-N 274.324 0.167 30 50 CCEA COCC/N=C(/O)NC[C@@H]1CCn2ccnc2C1 328614577 AKUDSORUJMGVJY-SNVBAGLBSA-N 252.318 0.596 30 50 CCEA CN(C)C(=O)C[C@]1(O)CCCN(c2cc(C#N)ccn2)C1 591617322 ATGZXKDBMBUGPC-OAHLLOKOSA-N 288.351 0.763 30 50 CCEA CCCS(=O)(=O)NC(=O)c1ccc(C#N)nc1 122777592 YQHIZQIHYXNLCO-UHFFFAOYSA-N 253.283 0.423 30 50 CCEA N#Cc1cnc(N2CCCN(c3cccnn3)CC2)cn1 133496156 WSVFFNSDBKHLEK-UHFFFAOYSA-N 281.323 0.855 30 50 CCEA C=CCN1CC[C@@H](n2cc(S(=O)(=O)N(C)C)cn2)C1=O 332416494 QONGVSIGBNPLDJ-LLVKDONJSA-N 298.368 0.093 30 50 CCEA C[C@]1(N2CCOCC2)C[C@]2(O)C(=[N+]1[O-])CCC/C2=N\O 19325210 VYCFGBOIQXZVRC-HUPKAIDTSA-N 283.328 0.135 30 50 CCEA CC#CC(=O)N[C@H]1CCC[C@@H]1N1CCCN(C)CC1 1875363116 PMPCNHBNMJHFJU-KBPBESRZSA-N 263.385 0.685 30 50 CCEA C[C@H]1CN([C@H](C)C(=O)Nc2[nH]cnc2C#N)C[C@@H](C)O1 2100547860 PEZHFHVHMYVENL-KXUCPTDWSA-N 277.328 0.718 30 50 CCEA COc1cnc(NS(=O)(=O)c2ccc(C#N)nc2)nc1 225633007 WEWLOJIWUUNSSB-UHFFFAOYSA-N 291.292 0.553 30 50 CCEA COCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 169745575 NZMICYAXDXTDJV-UHFFFAOYSA-N 252.123 0.829 30 50 CCEA in-vitro Cc1nc2ncc3c(=O)n(CCS)ccc3n2n1 12324111 RDHXLPWEFCIERJ-UHFFFAOYSA-N 261.310 0.677 30 50 CCEA C=CCN1C(=S)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 85001 FSDLGUOYSZNNEO-OLZOCXBDSA-N 276.317 0.093 30 50 CCEA C=CCS(=O)(=O)N1CCC(C(=O)O)(n2cccn2)CC1 72411571 ZFPCWWNBHPGKMN-UHFFFAOYSA-N 299.352 0.275 30 50 CCEA CCc1nc(C#N)cc(=N[C@@H]2C[C@H](O)[C@H]2n2cc(C)cn2)[nH]1 585098876 MGTMFLCFERGQCS-XUJVJEKNSA-N 298.350 0.624 30 50 CCEA C[C@@H]1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1 542 ARFHIAQFJWUCFH-JMUHATKESA-N 287.297 0.641 30 50 CCEA biogenic,investigational OCC#Cc1ccc(CN2CC[C@H](CO)C2)s1 162732347 LAGQESCLHZYUQV-NSHDSACASA-N 251.351 0.906 30 50 CCEA C#CCN(C)C/C=C/C(=O)N[C@@]12C[C@H]1COC2(C)C 1875387615 PRLRUIMOPVXJEZ-MFTITKQISA-N 262.353 0.791 30 50 CCEA N#Cc1nc(CC(=O)O)oc1N1CCC(C(=O)O)CC1 1857799338 WYXFCRHGOMPLJN-UHFFFAOYSA-N 279.252 0.474 30 50 CCEA CCN(CC(=O)N1CCN(C2CC2)[C@@H](C#N)C1)C1CC1 366712207 VMEIFHLLIHTSBW-AWEZNQCLSA-N 276.384 0.669 30 50 CCEA N#Cc1ccccc1C(=O)N1CC[C@@]2(CC(=O)NC2=O)C1 82138869 WSAKSBBJLPZHRE-OAHLLOKOSA-N 283.287 0.437 30 50 CCEA CC(C)(C)N1CC[C@@H](CN=c2[nH]cc(C#N)c(=N)[nH]2)C1 584901561 ABMYCBCNRHXCLE-JTQLQIEISA-N 274.372 0.715 30 50 CCEA C=C(C)Cn1c(N(C)C)nc2c1c(=O)[nH]c(=O)n2C 266874 ZQYMPIMZZGLMME-UHFFFAOYSA-N 263.301 0.065 30 50 CCEA biogenic C=CCCS(=O)(=O)N1CC[S@@](=O)C[C@@H](C)C1 253394346 GHROHSAERSXACT-ZUZCIYMTSA-N 265.400 0.593 30 50 CCEA CCC1CN(S(=O)(=O)c2cncc(C#N)c2)C1 332019825 UDSANGNCDREMAE-UHFFFAOYSA-N 251.311 0.984 30 50 CCEA C[n+]1c(/C=N/NC(=N)N2CCCC2)cn2ccccc21 253387979 SZZCMDXAXOQXTN-MHWRWJLKSA-N 271.348 0.718 30 50 CCEA CC(=O)/C(C(=O)c1ccccc1)=C(/N)c1nonc1N 100611389 RWBITWFBKPYBFN-KTKRTIGZSA-N 272.264 0.794 30 50 CCEA CC1(C)COC(=O)[C@H]1/N=C(/O)CN1CCCCC1=O 328591975 JUTMFCHPZGIDPC-LLVKDONJSA-N 268.313 0.907 30 50 CCEA COc1ccc(NC(=O)N2CC[C@@](O)(CO)C2)cc1C#N 299759449 RNIUJFOUVCUEDZ-AWEZNQCLSA-N 291.307 0.528 30 50 CCEA N#Cc1c[nH]c(=NC[C@@H]2CCN(C3CC3)C2)[nH]c1=N 584886221 VDXKMJUCSUXOPD-VIFPVBQESA-N 258.329 0.079 30 50 CCEA COCC[C@@H](CO)NC(=O)NCc1ccc(C#N)cc1F 252490616 KXVQMMKUNWFWAD-LBPRGKRZSA-N 295.314 0.894 30 50 CCEA C=CCc1c(C)nc(N)nc1NCc1c[nH]c(=O)[nH]c1=O 95384965 JBMIIAXZDABLSG-UHFFFAOYSA-N 288.311 0.084 30 50 CCEA C#C[C@@H](NC(=O)c1cnc2n1CCOC2)C1CCOCC1 583651230 HPWUTNUBASSEPZ-GFCCVEGCSA-N 289.335 0.572 30 50 CCEA N=C(N)NN=C1C(=O)Nc2cc(OC(F)(F)F)ccc21 915049674 VZKALDDYCHDLGW-UHFFFAOYSA-N 287.201 0.724 30 50 CCEA COCCN1C[C@H](Cc2ccnc(OC)c2C#N)CC1=O 220050514 LDCICPPSLLTEHI-LLVKDONJSA-N 289.335 0.999 30 50 CCEA C=CCn1cc(-c2cn(CC(=O)N3CCCC3)nn2)cn1 95362261 VDUIEUYACFVYQU-UHFFFAOYSA-N 286.339 0.950 30 50 CCEA C[C@@H](CCN=c1[nH]ccnc1C#N)N1CCN(C)CC1 534660304 OHYIFCUNKLUBES-LBPRGKRZSA-N 274.372 0.208 30 50 CCEA C=CCON1C(=O)C[C@@H](C(=O)OC)C12CCNCC2 299781309 UHRJBQLREDRODT-JTQLQIEISA-N 268.313 0.248 30 50 CCEA N#Cc1cnc(NCCN2CCC[C@H](CO)C2)nc1N 670459747 KMJUATRNLLSJGU-JTQLQIEISA-N 276.344 0.047 30 50 CCEA C#CCN1CCC(C(=O)Nc2cnns2)CC1 170605820 SIRZPLHRCXMCHY-UHFFFAOYSA-N 250.327 0.822 30 50 CCEA CN1CCN(C(=O)c2cc(C#N)cn2C)C[C@H]1c1ncc[nH]1 328631839 RKILQNRMVQFQRU-ZDUSSCGKSA-N 298.350 0.749 30 50 CCEA CN1C[C@H]2COC[C@@H]1CN(c1ccc(C#N)cn1)C2 1704315259 ZCEWINPMMVLOGZ-OLZOCXBDSA-N 258.325 0.720 30 50 CCEA C=C[C@@H]1OCC[C@H]1NC(=O)C1(S(C)(=O)=O)CC1 1272601541 NIMMECPWQLBLOI-BDAKNGLRSA-N 259.327 0.023 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(CCOc2cccc(C#N)c2)C1 344552553 SIVBCKKXVWNEAO-KBPBESRZSA-N 289.335 0.512 30 50 CCEA C=CCC[C@@H](O)CN1CCC[C@H]1C(=O)N1CCOCC1 252511052 DNHFBLBUBIXQQS-KGLIPLIRSA-N 282.384 0.637 30 50 CCEA OCC[C@@H](/N=C(/O)c1cncnc1)C1CCOCC1 330916299 ZRBWNRBSHJFTCR-GFCCVEGCSA-N 265.313 0.959 30 50 CCEA CC1(C)OB(c2cnn(CS(C)(=O)=O)c2)OC1(C)C 203882532 HHCTVKKVTRICQK-UHFFFAOYSA-N 286.162 0.184 30 50 CCEA in-vitro C=CCCNC(=O)c1ccc(-c2nc(=O)o[nH]2)cn1 2325821891 KQBCYZFUSOGKMB-UHFFFAOYSA-N 260.253 0.731 30 50 CCEA C=C(C)Cn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C 390305 TUQMPFIYRXLZSP-UHFFFAOYSA-N 277.328 0.442 30 50 CCEA C=CCNS(=O)(=O)c1ccc2c(c1)OCCO2 4982894 DDZZVIYWRYLIAL-UHFFFAOYSA-N 255.295 0.922 30 50 CCEA N#Cc1c[nH]c(C(=O)NC[C@H](O)CN2CCCC2)c1 84056992 OXCMGIMCWJCHMY-NSHDSACASA-N 262.313 0.073 30 50 CCEA COc1ccc(/C=N/n2nnnc2N)cc1Br 259804 JOZOIBSRYBFPFV-LFYBBSHMSA-N 297.116 0.909 30 50 CCEA C[C@@H]1CC[C@@H]2CNC(=NC[C@H]3CCC(=O)N3C)N2C1 2325801726 TXAUGAGUDRZMNS-IJLUTSLNSA-N 264.373 0.667 30 50 CCEA C=CCNC(=O)CN1CCC[C@H](CNC(=O)C2(C)CC2)C1 952961247 RGJIHKICRNFMJA-CYBMUJFWSA-N 293.411 0.917 30 50 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COC[C@@](C)(CCO)/N=C(/O)c1cnn(C)c1C 330740300 OZGAUTWRIHZHPG-GFCCVEGCSA-N 255.318 0.821 30 50 CCEA C=CCn1cc(CN2CCO[C@H](CN)C2)c(C)n1 67514314 OQINOWSMMABBBY-CYBMUJFWSA-N 250.346 0.537 30 50 CCEA N#Cc1cccc(CN2CCO[C@H](c3nn[nH]n3)C2)c1 737721645 BFELBOCIRQRTJZ-LBPRGKRZSA-N 270.296 0.645 30 50 CCEA N/C(=N\O)C1CCN(c2ncccc2[N+](=O)[O-])CC1 19924774 IFYCQHVBNYRVIX-UHFFFAOYSA-N 265.273 0.953 30 50 CCEA CC[C@H](CO)N/C=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 102855468 LROUTNNHRFNVJD-DTHKZTQTSA-N 297.351 0.588 30 50 CCEA CC/C(NCCO)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100637316 GPAAKMKSSKSRBF-LMMOQWNQSA-N 297.351 0.590 30 50 CCEA biogenic C[C@H](O)CN1CCN(c2ncccc2C#N)C[C@@H]1C 229336378 FOPIEQMOGFUDIN-RYUDHWBXSA-N 260.341 0.845 30 50 CCEA C#CCN1CCC(N[C@H](C)c2nncn2CCOC)CC1 952987518 IGLJUGFUKKYJLX-CYBMUJFWSA-N 291.399 0.673 30 50 CCEA C[C@H](O)C(=O)N1CCN([C@@H]2CC[C@H](C#N)C2)CC1 407988104 ABQBWYPDXPCJCL-SDDRHHMPSA-N 251.330 0.204 30 50 CCEA COc1ccc2c(c1)OC[C@H]2CC(=O)N[C@H](C#N)CO 597741385 HPDLZZZYZVILOA-NXEZZACHSA-N 276.292 0.562 30 50 CCEA C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC=C 2546671 PSDMIBBFEJYUBP-UHFFFAOYSA-N 292.364 0.898 30 50 CCEA COc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)c(OC)c1 11363351 RLHDBKHSBOFSIQ-VGOFMYFVSA-N 289.295 0.937 30 50 CCEA Cc1ncc(CO)c(/C=N/Nc2cccnn2)c1O 1875259331 PUFMXNTWPOKMTH-GIDUJCDVSA-N 259.269 0.824 30 50 CCEA C=CCNC(=O)c1ccccc1N(C)S(C)(=O)=O 8091327 BWILLDUGLJMLFX-UHFFFAOYSA-N 268.338 0.998 30 50 CCEA COCCNS(=O)(=O)Cc1ccccc1C#N 21519288 WKQRZMXDQCNGMM-UHFFFAOYSA-N 254.311 0.624 30 50 CCEA CC[C@H](C)[C@@H](OC)C(=O)N=c1[nH]n(C)cc1C#N 331149991 HRPNKJFJPCYTIK-WCBMZHEXSA-N 250.302 0.713 30 50 CCEA CC[C@@](O)(CCCO)CNC(=O)c1cc(C#N)c[nH]1 426628328 SPBPUJRETYYXEK-CYBMUJFWSA-N 265.313 0.530 30 50 CCEA Cc1cc(C)c(C#N)c(N2CC[C@](O)(Cn3ccnn3)C2)n1 585789291 ZJFCRFBSEKNLEI-OAHLLOKOSA-N 298.350 0.803 30 50 CCEA CNC(=O)C[C@]1(O)CCCN(C(=O)C#CC(C)(C)C)C1 818486911 KZJAUAZTLXWPGG-OAHLLOKOSA-N 280.368 0.526 30 50 CCEA C#CCN(C(=O)c1cnc2[nH]ncc2c1)[C@H]1CCOC1 1875391741 LJHSBOZZNKHLLR-LBPRGKRZSA-N 270.292 0.822 30 50 CCEA CS(=O)(=O)N1CC[C@H](C/N=C(/O)c2ccoc2)C1 330420608 RBAQBVDYNCZGDW-SECBINFHSA-N 272.326 0.866 30 50 CCEA CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cc(C#N)cn1C)C2 1875249518 YPBTUSOORPBMNJ-STQMWFEESA-N 288.351 0.299 30 50 CCEA N#Cc1c[nH]c(C(=O)NCCN2CCCC[C@@H]2CO)c1 426387779 BBBJTNPMPGLATA-GFCCVEGCSA-N 276.340 0.463 30 50 CCEA CC[C@H](CC#N)NC(=O)CNS(=O)(=O)c1cccnc1 290774846 RRPRENUMYDPEOC-SNVBAGLBSA-N 296.352 0.168 30 50 CCEA Cc1cc(O)cc(=O)n1C/C(O)=N/[C@@H]1[C@H]2COC[C@H]21 330038807 BPVSTAPUARTMTG-IWIIMEHWSA-N 264.281 0.464 30 50 CCEA C=CC[C@H](C(=O)N1CCC(CC(=O)NC)CC1)N(C)C 1875283257 LHGVJMKJBYFNPF-CYBMUJFWSA-N 281.400 0.867 30 50 CCEA C[C@@H](CC(N)=O)N(C)Cc1cc(C#CCO)cs1 952862099 LYFDSILWVDRNCE-JTQLQIEISA-N 266.366 0.788 30 50 CCEA O=[N+]([O-])[C@]12[C@@H]3C[C@@H]4C(=NO)[C@@H]5C[C@H](/C3=N/O)[C@@H]1[C@@H]5[C@@H]42 257357577 OYJXOZHNJPJXFU-KLCSRGRDSA-N 263.253 0.824 30 50 CCEA C#CCOCCOCCN(C)CCOCCOCC#C 575409781 FFNULRWBMWQMJF-UHFFFAOYSA-N 283.368 0.251 30 50 CCEA CCn1cncc1CN1CCn2nc(C#N)cc2C1 1506429264 SUUUAAZTRBAVAP-UHFFFAOYSA-N 256.313 0.987 30 50 CCEA C=CCn1cc(CN[C@H](C(N)=O)C(C)C)c(C)n1 55270460 LQIIJDNJCDLJOC-LBPRGKRZSA-N 250.346 0.977 30 50 CCEA Cc1cc(C#N)nc(N2CCN(C)[C@@H](c3ncc[nH]3)C2)n1 376418272 BQLFLPSQHJCYNJ-GFCCVEGCSA-N 283.339 0.873 30 50 CCEA COC1(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CCOCC1 375049477 BXQOZOHHHAAVEZ-ZDUSSCGKSA-N 293.367 0.381 30 50 CCEA Cc1nonc1CN1CCCn2nc(C#N)cc2C1 670461324 XDSHEQSGLZMPMX-UHFFFAOYSA-N 258.285 0.852 30 50 CCEA N#Cc1cncc(S(=O)(=O)NC(=O)C2CCCC2)c1 408490093 YNIKXKGLBRMZIA-UHFFFAOYSA-N 279.321 0.948 30 50 CCEA CNC(=NCc1ccc(N(C)S(C)(=O)=O)cc1)NC 170625450 MJHICIAGEOSTNJ-UHFFFAOYSA-N 284.385 0.377 30 50 CCEA COc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N 169747189 OXNSEGHJPTXNPF-UHFFFAOYSA-N 250.107 0.972 30 50 CCEA CC(C)(C(=O)N[C@@H]1CCCN(O)C1=O)c1ccns1 1875318989 OBIWOPQITAVWFV-MRVPVSSYSA-N 283.353 0.917 30 50 CCEA C=CCN(CC=C)C(=O)CN1CCC[C@H](C(N)=O)C1 65528512 GVXUXPIGDNDNRS-LBPRGKRZSA-N 265.357 0.384 30 50 CCEA COc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)n1 170004686 ZNEPAKTUSYZPRI-UHFFFAOYSA-N 250.107 0.972 30 50 CCEA CN(C)c1ccc(C(=O)NC2(C#N)CCOCC2)cn1 115466463 IQJHJFCCACMODE-UHFFFAOYSA-N 274.324 0.950 30 50 CCEA C#CCCC1(CCC(=O)N2CCO[C@H](C(N)=O)C2)N=N1 952883926 ZMXPYHIKOGRHNU-JTQLQIEISA-N 278.312 0.055 30 50 CCEA N#Cc1c(N2CCC[C@]3(C2)[C@@H](O)C[C@H]3O)cc[nH]c1=N 2325875991 HXEHRBFPUGSVEM-DABQJJPHSA-N 274.324 0.078 30 50 CCEA CC(C)[C@@](C)(C#N)NC(=O)CN1CCO[C@@H](CN(C)C)C1 229536889 WVVKWTGLXDMYLN-DZGCQCFKSA-N 296.415 0.303 30 50 CCEA CCOC[C@H](O)CN1CCN(c2ccc(C#N)cn2)CC1 171545568 ACXLQHKLYNDWMB-CQSZACIVSA-N 290.367 0.473 30 50 CCEA CC1(C)OB(c2cncc(NS(C)(=O)=O)c2)OC1(C)C 169984214 HFQQLRKRUDQYED-UHFFFAOYSA-N 298.173 0.752 30 50 CCEA in-vitro N#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](F)C2)c(F)c1 1857692545 KAJTUSMWWCIOFB-GHMZBOCLSA-N 252.220 0.852 30 50 CCEA CN1C(=O)[C@@H]2CCC[C@H]1CN(C(=O)c1cc(C#N)c[nH]1)C2 426666985 LQAVKHFREMJVOJ-NEPJUHHUSA-N 286.335 0.969 30 50 CCEA C#CCN(CC#C)S(=O)(=O)c1ccc([N+](=O)[O-])nc1 170620345 LQRKZCSOIRAONN-UHFFFAOYSA-N 279.277 0.247 30 50 CCEA N#Cc1ncccc1N1CCC[C@@H](N2CCNC2=O)C1 368170378 DHKROVCHUNKEKB-LLVKDONJSA-N 271.324 0.947 30 50 CCEA C=CCn1c(NCC)nc2c1c(=O)n(C)c(=O)n2C 287518 IQDHOXKEGQPMGF-UHFFFAOYSA-N 263.301 0.052 30 50 CCEA C=CCn1c(=O)c2c(nc(OC(C)C)n2C)n(C)c1=O 170624180 BVEZVWJFVODCMC-UHFFFAOYSA-N 278.312 0.407 30 50 CCEA CC#CC(=O)NCC1(N(C)CCO)CCCCC1 1875363247 MSQQEFKFMYZERG-UHFFFAOYSA-N 252.358 0.753 30 50 CCEA C=CCN1C[C@@H](C(=O)N(C)CC2(CO)CCC2)CC1=O 584889491 LXRGADGOHIMJJU-LBPRGKRZSA-N 280.368 0.642 30 50 CCEA COCCOC1CCN(c2nc(=N)c(C#N)c[nH]2)CC1 670469216 NOXCQKDOWJXPDA-UHFFFAOYSA-N 277.328 0.393 30 50 CCEA C=CC[C@@](NCC1(c2nn[nH]n2)CC1)(C(=O)OC)C(C)C 1875331352 WZRAOFKCEIGADE-AWEZNQCLSA-N 293.371 0.965 30 50 CCEA C#CCCC1(CCC(=O)N2CC(=O)N(CC)C2)N=N1 888096114 KOBHOOFMWIZDRZ-UHFFFAOYSA-N 262.313 0.990 30 50 CCEA COC1(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CCC1 370071453 SQINFKQDOQJMPB-LBPRGKRZSA-N 263.341 0.754 30 50 CCEA C=CCNC(=O)C(=O)NCCc1ccc(OC)cc1 2864541 VTNRCSNTKYVKGK-UHFFFAOYSA-N 262.309 0.656 30 50 CCEA CC1(C)CN(/C(O)=N/CCN2CCN=C(O)C2)CC[C@@H]1O 329508891 BIRRJDCUKINGAJ-NSHDSACASA-N 298.387 0.265 30 50 CCEA COC(=O)C[C@H]1C(=O)NCCN1CC#Cc1ccccc1 43204110 JIMKYIMQYOCBFK-AWEZNQCLSA-N 286.331 0.402 30 50 CCEA N#CC1(NS(=O)(=O)c2cn3c(n2)CCCC3)CC1 170593366 IIKBJQRRECVTOZ-UHFFFAOYSA-N 266.326 0.554 30 50 CCEA CC[C@@H](CC#N)NC(=O)c1cnc(N)c([N+](=O)[O-])c1 585089517 TXXYDQXEQLHHFN-QMMMGPOBSA-N 263.257 0.994 30 50 CCEA COC[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)C(=O)O 158602590 BNTLRONNBQDVAB-SNVBAGLBSA-N 298.320 0.245 30 50 CCEA Cn1ncc(CNC(=O)c2ccc(C#N)nc2)c1C(=O)O 2325886015 NKLKBXBTJJSYBN-UHFFFAOYSA-N 285.263 0.315 30 50 CCEA CC1(C)OB(c2ccc(C(N)=O)c(N)c2)OC1(C)C 306927682 VEOUFIFNGZMEKK-UHFFFAOYSA-N 262.118 0.667 30 50 CCEA C=CCN1C[C@H](C(=O)NCc2cnc(C)cn2)CC1=O 20784232 MYAABMILKLGNGG-LLVKDONJSA-N 274.324 0.436 30 50 CCEA C=CCN1CC[C@@H](n2ccnc2S(C)(=O)=O)C1=O 280954568 JKXNCHNHXFEUQX-SECBINFHSA-N 269.326 0.246 30 50 CCEA Cn1cc(N=C(O)N2CCN3C(=O)CC[C@H]3C2)cn1 328944844 ASTJERRMWSFNGN-JTQLQIEISA-N 263.301 0.272 30 50 CCEA Cc1ccc(C(=O)N(C)CC#N)cc1S(C)(=O)=O 299477821 BXPFCLCNNFOKPC-UHFFFAOYSA-N 266.322 0.994 30 50 CCEA C#CCOCCOCCOCCOCCCC(=O)OC 575410933 BUMKSEWUFKMRQT-UHFFFAOYSA-N 288.340 0.639 30 50 CCEA CN(C)C[C@H]1COCCN(c2nccnc2C#N)C1 670469765 HDLOGUCJGLHKQD-LLVKDONJSA-N 261.329 0.363 30 50 CCEA CC1(C)OB(c2cnc3n2CCOC3)OC1(C)C 306401987 QMKLVNLHWRXEFU-UHFFFAOYSA-N 250.107 0.713 30 50 CCEA NC(=S)N/N=C/c1ccc(OCC(=O)O)cc1 6221164 VZMDJSPJBFUXSC-LFYBBSHMSA-N 253.283 0.317 30 50 CCEA N#Cc1ccccc1CN1C[C@H]2COC[C@@H](C1)C(=O)N2 1875251643 ZRPMKSVRSXPUNA-KGLIPLIRSA-N 271.320 0.505 30 50 CCEA C[C@]1(C#N)CCCN(C(=O)Cn2cccnc2=O)C1 612371287 ZWIAUCLNXHQBEX-CYBMUJFWSA-N 260.297 0.396 30 50 CCEA N#Cc1cnn2c(=O)nc(SCCC3(O)CCC3)[nH]c12 2325873853 WKUGZRVAMXMLOE-UHFFFAOYSA-N 291.336 0.686 30 50 CCEA O=C(CCc1ccc(O)cc1)ON1C(=O)CCC1=O 395677 KYRUKRFVOACELK-UHFFFAOYSA-N 263.249 0.932 30 50 CCEA in-vitro Cn1nnnc1[C@H]1CN(c2ncccc2C#N)CCO1 2356149825 WOACDTKESKNXGW-SNVBAGLBSA-N 271.284 0.055 30 50 CCEA C[C@H]1CC(=O)C(C(=O)CC2CC(=O)NC(=O)C2)=C(N)C1 100538411 AUPNSAIJTJGAFE-SSDOTTSWSA-N 278.308 0.210 30 50 CCEA CN(CC(=N)O)C[C@@H]1CN([C@@H]2CC[C@H](C#N)C2)CCO1 330446394 HQFBVTFPTQKOAS-YNEHKIRRSA-N 280.372 0.847 30 50 CCEA C[C@H](O)CN1CCN(c2ccc(C#N)nc2)[C@@H](C)C1 225458252 JUVPDIBJWQAPGL-RYUDHWBXSA-N 260.341 0.845 30 50 CCEA N#Cc1ccncc1N1CC[C@@H](N2CCOCC2)C1 135607056 WPZLNFQDWGBWIU-CYBMUJFWSA-N 258.325 0.864 30 50 CCEA C=CCN(C(=O)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 330464675 DZBWKTMGUITXQL-VIFPVBQESA-N 269.326 0.225 30 50 CCEA CNC(=O)C[C@@]1(O)CCCN(C(=O)C#CC(C)(C)C)C1 818486910 KZJAUAZTLXWPGG-HNNXBMFYSA-N 280.368 0.526 30 50 CCEA Cn1cnnc1C[C@]1(O)CCCN(c2ccnc(C#N)c2)C1 886065421 CTVBDZXRWKULHR-OAHLLOKOSA-N 298.350 0.656 30 50 CCEA C=CCO[C@@H]1OC[C@H](O)[C@H](OCc2ccccc2)[C@@H]1O 101083184 ZHOCMCXRUZOOQC-ZQDZILKHSA-N 280.320 0.853 30 50 CCEA 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30 50 CCEA C=C(C)Cn1c(SC)nc2c1c(=O)n(C)c(=O)n2C 380562 WIVURSGSEOUANP-UHFFFAOYSA-N 280.353 0.732 30 50 CCEA C=CCNC(=O)Cn1c(Cc2ccc(F)cc2)noc1=O 1875391662 QQOVGJPEDYCYDD-UHFFFAOYSA-N 291.282 0.868 30 50 CCEA C[C@@H]1CCCN(C(=O)Cn2cc(C#N)c(O)nc2=O)CC1 585141266 RWVTXAVHVVZZKP-SNVBAGLBSA-N 290.323 0.469 30 50 CCEA CS(=O)(=O)[C@@H]1CCCN(c2cccnc2C#N)C1 290929635 JOFIXEIZJVONLA-SNVBAGLBSA-N 265.338 0.967 30 50 CCEA N#Cc1ccc(C(F)(F)F)nc1N1C[C@H](O)C[C@H]1CO 372327984 UWQFSBCTKPTLAS-DTWKUNHWSA-N 287.241 0.904 30 50 CCEA CN(C)CCCn1ccc2[nH]c(=O)c(C#N)cc2c1=O 67881397 QAQAUJATIQUJAV-UHFFFAOYSA-N 272.308 0.513 30 50 CCEA Cc1sc(=O)n(C/C(O)=N/[C@@H]2CCN(C)C2=O)c1C 329657769 GXZHRPMBNGFDSR-SECBINFHSA-N 283.353 0.714 30 50 CCEA COc1ccc(N2C[C@@H](/C(N)=N/O)CC2=O)cc1OC 221634273 HSTQNIOKBZGMRK-QMMMGPOBSA-N 279.296 0.803 30 50 CCEA C=CCC(O)(CC=C)CNS(=O)(=O)N1CCCC1 820449159 ADBWWUAPUHOVNM-UHFFFAOYSA-N 274.386 0.800 30 50 CCEA C=C[C@H](C)NC(=S)NNC(=S)N1CCCC1 5671426 RHSQDEXEYDAORB-QMMMGPOBSA-N 258.416 0.910 30 50 CCEA COc1ccc(NN=C(C(N)=O)C(N)=S)cc1 254843801 PMRMZEMUVSLVKG-UHFFFAOYSA-N 252.299 0.235 30 50 CCEA CC(C)CN1CCN(c2nc(=N)c(C#N)c[nH]2)[C@@H](C)C1=O 1529173098 MHVPWMDGFNLKMS-JTQLQIEISA-N 288.355 0.454 30 50 CCEA O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1 11681703 HIGRLDNHDGYWQJ-UHFFFAOYSA-P 288.307 0.510 30 50 CCEA in-man COc1ncnc(N(C)C)c1N=C(O)N[C@]1(C)CCOC1 328864239 MTUZSJVFIXIYLV-CYBMUJFWSA-N 295.343 0.865 30 50 CCEA Cn1cccc1C(=O)NC[C@H]1CCCN(CC#N)C1 266111101 SSMUGPWVEJEMHH-GFCCVEGCSA-N 260.341 0.990 30 50 CCEA C=CCN(CC=C)C(=O)CN[C@H]1CCCCNC1=O 65509092 KBDJWYTUQDXOOW-LBPRGKRZSA-N 265.357 0.445 30 50 CCEA N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O 169468 PHCMSKKECUPGEV-UHFFFAOYSA-N 282.181 0.811 30 50 CCEA C=CCn1ncc(CN2CCO[C@H](C(=O)O)C2)c1C 820505254 GCTRKENYCLFPAN-LBPRGKRZSA-N 265.313 0.663 30 50 CCEA COC(=O)[C@@H]1CN(Cc2ccccc2)[C@@](C#N)(CO)CO1 1535538939 CSMAUZGBIXSTFQ-ZFWWWQNUSA-N 290.319 0.315 30 50 CCEA CN(C)S(=O)(=O)N(CC#N)CC[C@H]1CCCO1 408211807 RGSPLVKDCNKAQR-SNVBAGLBSA-N 261.347 0.187 30 50 CCEA N#Cc1ccc(N2CCC[C@@H](n3cncn3)C2)nn1 611240656 PBATWWUPQWGBAA-LLVKDONJSA-N 255.285 0.781 30 50 CCEA CC1=NO[C@@H](CSc2nc(=O)n3ncc(C#N)c3[nH]2)C1 2325873466 IFXLHQNKKZSRRV-MRVPVSSYSA-N 290.308 0.546 30 50 CCEA CN(C)c1ccncc1C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 373379878 SGROGAHDTACLNR-ZDUSSCGKSA-N 299.378 0.960 30 50 CCEA CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 169964363 HPVYZHWJBWMPHQ-UHFFFAOYSA-N 262.118 0.740 30 50 CCEA in-vitro C[C@H]1CN(c2cccc(C#N)n2)CCN1S(C)(=O)=O 170592009 ZHQCUBAKVWYCDO-JTQLQIEISA-N 280.353 0.423 30 50 CCEA COc1ccc(/C=N/NS(C)(=O)=O)c(OC)c1 431786 DIUXODNEENXRRK-YRNVUSSQSA-N 258.299 0.587 30 50 CCEA CC(=O)Nc1ccc(S(=O)(=O)/N=C(/C)N)cc1 1664031 FTVOXYUFMUKYPO-UHFFFAOYSA-N 255.299 0.711 30 50 CCEA O=C(O)c1ccc(/C=N/Nc2nncc(=O)[nH]2)cc1 3945117 RSXFUVOYTRXFBA-LFYBBSHMSA-N 259.225 0.309 30 50 CCEA CN(C)/C=N/C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1 95221256 WHKAPCGSLQQIJC-RVDMUPIBSA-N 298.387 0.656 30 50 CCEA CN(C)C(=O)C[C@@]1(O)CCCN(c2ccc(C#N)cn2)C1 591617609 FSYPQEVKXNGNQB-HNNXBMFYSA-N 288.351 0.763 30 50 CCEA CC#CC(=O)NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 801274275 JNVSHDVRUXABGX-BOXHGLITSA-N 257.333 0.635 30 50 CCEA CN/C(C)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100273018 HSSHVINZUGHJEL-RNKPRXRFSA-N 253.298 0.837 30 50 CCEA Cc1nsc(N2CCO[C@H](C(=O)O)C2)c1C#N 591325399 NIMWWUXFLAVQTC-QMMMGPOBSA-N 253.283 0.613 30 50 CCEA CCCN1C(=O)/C(=N/NC(N)=S)c2ccccc21 15684870 PYXWCXJHOAPHFQ-GXDHUFHOSA-N 262.338 0.981 30 50 CCEA C=CCn1cc(CNCCN2CCC[C@@H](O)C2)c(C)n1 55226108 GPKNSOXKCAPTIY-OAHLLOKOSA-N 278.400 0.924 30 50 CCEA CC1(C)OB(c2cc([N+](=O)[O-])cnc2N)OC1(C)C 170006203 RZZBZVXUOALMBY-UHFFFAOYSA-N 265.078 0.871 30 50 CCEA N#C[C@@H]1CN(c2nnnn2-c2ccccc2)CCN1C1CC1 363519965 NCTHXFJBTSVNNN-CQSZACIVSA-N 295.350 0.839 30 50 CCEA Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1 614350 ILWLMMBEFUVWGE-UHFFFAOYSA-N 274.309 0.813 30 50 CCEA CC#CC(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1 1875363187 ZUPVXOCMTVLQRI-ZDUSSCGKSA-N 297.314 0.689 30 50 CCEA CC#CC(=O)NC[C@H](Cc1ccc(OCC)cc1)C(N)=O 1875363032 WKZWOTRBYMPVRA-ZDUSSCGKSA-N 288.347 0.869 30 50 CCEA Cc1ccc(C#N)cc1S(=O)(=O)N1CCO[C@H](CN)C1 165638529 JYXNTQDAYXDTFI-GFCCVEGCSA-N 295.364 0.215 30 50 CCEA C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1 1842915 UMJHTFHIQDEGKB-UHFFFAOYSA-N 251.282 0.851 30 50 CCEA in-man Cc1c(C#N)c(=O)n(CCC[C@@H]2CCOC2)c(=O)n1C 603361971 POTAEHOFAHCADY-LLVKDONJSA-N 277.324 0.544 30 50 CCEA CC#CC(=O)N[C@@H]1CCCN(C(=O)N2CCCC2)C1 288395000 KXZPHMKGILCWOF-GFCCVEGCSA-N 263.341 0.806 30 50 CCEA N#CC1(CNC(=O)CNC(=O)C2[C@@H]3CCCC[C@@H]23)CC1 170083159 PIKWMWSTMJJCTM-GHMZBOCLSA-N 275.352 0.959 30 50 CCEA CN(O)C(=O)CSCCCNc1ncccn1 585119218 XSLMNMAACGQPCN-UHFFFAOYSA-N 256.331 0.859 30 50 CCEA CC#CC(=O)N(CCNC(C)=O)[C@@H]1CCSC1 1875363227 IWZHHVWGTMKKKT-LLVKDONJSA-N 254.355 0.480 30 50 CCEA Cc1cc(N2C[C@H](O)C[C@H]2C(=O)O)nc(C)c1C#N 396478326 GAYQYIOTVUDKBM-KOLCDFICSA-N 261.281 0.594 30 50 CCEA O=S1(=O)CC[C@H](COS(=O)(=O)c2ccccc2)C1 4995902 ZXECBGYTXJCTHC-SNVBAGLBSA-N 290.362 0.827 30 50 CCEA CCC#CCN1CCC=C(CNC(=O)COC)C1 65395556 BYYHMUKGKYGWMO-UHFFFAOYSA-N 250.342 0.795 30 50 CCEA CN1C[C@H](NC(=O)c2cc(F)cc(C#N)c2)C[C@H]1CO 65396093 YRVUTHSXQIJHSD-OLZOCXBDSA-N 277.299 0.492 30 50 CCEA Cc1cc(C(=O)N(C)C[C@@H]2CN(C)CCO2)ncc1C#N 601734282 IUWLGOLHOJJPBC-ZDUSSCGKSA-N 288.351 0.664 30 50 CCEA N#CCSCC(=O)N[C@H]1CN(c2ccc(F)cc2)C1=O 242302445 YSRIMZJJJFCXNB-NSHDSACASA-N 293.323 0.914 30 50 CCEA CCC[C@]1(CO)CCN(c2nccnc2C#N)C[C@H]1O 1529101574 HZINCWPPCGTQPS-TZMCWYRMSA-N 276.340 0.698 30 50 CCEA C=CCOC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2569771 AUPOSBLDRPESJX-QMMMGPOBSA-N 288.300 0.877 30 50 CCEA in-vitro CCOC(=O)[C@@H]1[C@@H](C=O)[C@H]1N(C=O)C(=O)OC(C)(C)C 1775954911 VXLDBRNEQKKZSU-OPRDCNLKSA-N 285.296 0.757 30 50 CCEA C[C@@H]1CC[C@@H]2CNC(=NC[C@@H]3CCC(=O)N3C)N2C1 2325801725 TXAUGAGUDRZMNS-GRYCIOLGSA-N 264.373 0.667 30 50 CCEA COC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N 328592024 OEGRHODBMUKZHU-JTQLQIEISA-N 283.328 0.604 30 50 CCEA N#Cc1cc2n(n1)CCCN(C(=O)c1ccc(=N)[nH]c1)C2 584890024 APJYRYAOPNWNHE-UHFFFAOYSA-N 282.307 0.608 30 50 CCEA C#C[C@H](NC(=O)N[C@@H](C)CS(=O)(=O)CC)C(C)C 225592877 COQMFSDTPVHWOB-QWRGUYRKSA-N 274.386 0.767 30 50 CCEA N#Cc1cccnc1N1CCCN([C@H]2CCOC2=O)CC1 230125785 PPOSZGIOUSZKIP-ZDUSSCGKSA-N 286.335 0.781 30 50 CCEA CS(=O)(=O)CCn1cc(-c2cccc(C#N)c2)nn1 92020680 NOOPFYRBPHBWFB-UHFFFAOYSA-N 276.321 0.861 30 50 CCEA C=CCCN(C)c1nnnn1CC1(S(C)(=O)=O)CC1 952879498 RLGAHGREXYJPJB-UHFFFAOYSA-N 285.373 0.263 30 50 CCEA CC1(C)OB(c2cncc([N+](=O)[O-])c2N)OC1(C)C 170005999 ZJRHARIWMHNRAK-UHFFFAOYSA-N 265.078 0.871 30 50 CCEA COc1nccc(=N/C(O)=N/[C@@H]2CCc3n[nH]cc3C2)[nH]1 328588405 FPJIBLQYSHDMCN-SECBINFHSA-N 288.311 0.514 30 50 CCEA N#Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C2CC2)ccn1 519705029 RAHWEOXPKAPTDG-OCCSQVGLSA-N 284.319 0.740 30 50 CCEA CN(C)c1ccncc1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 373379877 SGROGAHDTACLNR-CYBMUJFWSA-N 299.378 0.960 30 50 CCEA COC(=O)[C@H]1CC[C@H](C(=O)ON2C(=O)CCC2=O)CC1 257362231 UTLSJGBTNAGAMG-KYZUINATSA-N 283.280 0.573 30 50 CCEA N#Cc1cccc(NCCCN2CCC(C(N)=O)CC2)n1 534675364 NRYYEAJZKZTAMM-UHFFFAOYSA-N 287.367 0.953 30 50 CCEA COCC1(CN=c2[nH]cc(C#N)c(=N)[nH]2)CCCC1 584901341 ODXXMGWSSVRFQF-UHFFFAOYSA-N 261.329 0.801 30 50 CCEA CC1(C)OB(c2cnc(C(N)=O)c([N+](=O)[O-])c2)OC1(C)C 170007262 LRINWWWRIIGYRQ-UHFFFAOYSA-N 293.088 0.388 30 50 CCEA C[C@@H](O)CCn1ccc2[nH]c(=O)c(C#N)cc2c1=O 67772772 HYJAANJJENWQOD-MRVPVSSYSA-N 259.265 0.332 30 50 CCEA COC(=O)Cc1c(C(=O)OC)sc(N)c1C#N 4206545 BLYLWUDQKYBGJD-UHFFFAOYSA-N 254.267 0.704 30 50 CCEA CCc1noc(C)c1/C(O)=N/Cc1nc(O)n[nH]1 330137457 UWRIPELMJYAOFV-UHFFFAOYSA-N 251.246 0.874 30 50 CCEA O=[N+]([O-])c1cccc(/C=N/Nc2nncc(O)n2)c1 16994463 MDFCWOZDPVRWST-VZUCSPMQSA-N 260.213 0.931 30 50 CCEA C[C@H]1CCO[C@@H]1CCn1cnc2ncc(C#N)c(=O)n21 1875291170 QGPDAOZXACNREY-GXSJLCMTSA-N 273.296 0.578 30 50 CCEA Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)[C@@H]3CO3)n2)c1 1875372844 NTGOAXIJFZPXOE-SCZZXKLOSA-N 273.296 0.751 30 50 CCEA C#C[C@](C)(CC)OC[C@H](O)CN1CCN(CC)CC1 22918176 YUEXDUQOHHUHDX-HUUCEWRRSA-N 268.401 0.803 30 50 CCEA N#Cc1cc(Br)cnc1N[C@@H]1COC[C@H]1O 296095644 UGVVQBRTKXNXQS-RKDXNWHRSA-N 284.113 0.887 30 50 CCEA C=CCNC(=O)CCN1CCC[C@@H]1c1nc(C)n[nH]1 244678624 IHBACIZMGUAOQA-LLVKDONJSA-N 263.345 0.942 30 50 CCEA CC#CCNC(=O)c1c(C)nn(C)c1-n1ccnc1C 334837360 SOYCUGXINQUDMB-UHFFFAOYSA-N 271.324 0.976 30 50 CCEA COc1n[nH]c(NCCCS(=O)(=O)C(C)C)c1C#N 1775985582 BAQQRZDAKRQNLZ-UHFFFAOYSA-N 286.357 0.915 30 50 CCEA CC(=O)N1CC(/C(O)=N/[C@H]2CC(=O)N(C(C)C)C2)C1 328636980 CNTANKGHYGGOKT-NSHDSACASA-N 267.329 0.431 30 50 CCEA C#Cc1ccc(S(=O)(=O)N2CCNCC2)cc1 95725447 WTSDSIDDNOYXFK-UHFFFAOYSA-N 250.323 0.262 30 50 CCEA Cc1[nH]c(CN2CCN3C(=O)OC[C@@H]3C2)cc1C#N 670446175 GJLITGOILUNSGF-LBPRGKRZSA-N 260.297 0.831 30 50 CCEA CC(C)CNC(=O)CN1CCn2nc(C#N)cc2C1 670469789 KLTXOBLZQDIIGC-UHFFFAOYSA-N 261.329 0.343 30 50 CCEA CC#CC(=O)NCc1cc2c(nc1O)CCN(C)C2 1875370077 AXMZAJZJWCRBLP-UHFFFAOYSA-N 259.309 0.415 30 50 CCEA C[C@H](O)c1cn(C2CN(c3ccnc(C#N)c3)C2)nn1 912036418 INNYNDUACCHOJG-VIFPVBQESA-N 270.296 0.659 30 50 CCEA C#CC1(O)CCN([C@@H](C)C(=O)NCCCC)CC1 708160639 ZFNUUIWTKKAYJC-LBPRGKRZSA-N 252.358 0.751 30 50 CCEA C=C(CN1CCN(c2nccnc2C#N)CC1)C(=O)O 2325851722 HITAQPONIOXZRT-UHFFFAOYSA-N 273.296 0.111 30 50 CCEA N#C[C@@H]1COCCN1C(=O)Cc1cnn2c1CCCC2 601245771 KDSWLQIPLGUYNX-GFCCVEGCSA-N 274.324 0.513 30 50 CCEA N#CCN(C(=O)c1csc(S(N)(=O)=O)c1)C1CC1 331497526 NXKSNVUVNWJHPW-UHFFFAOYSA-N 285.350 0.524 30 50 CCEA Cc1nc2n(n1)C[C@H](N/C(O)=N/CC1=CCCOC1)CC2 329425320 ILFBWIMBRSUHFR-GFCCVEGCSA-N 291.355 0.752 30 50 CCEA Cc1cc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)[nH]n1 253392436 WBUBDIPXPIQSAG-UHFFFAOYSA-N 296.334 0.947 30 50 CCEA N#C[C@H]1CN(C(=O)C2(O)CCSCC2)CCN1C1CC1 362700681 BZKZKLBJDHSUQK-LBPRGKRZSA-N 295.408 0.443 30 50 CCEA CC(=O)NC[C@H]1CN(c2snc(C)c2C#N)CCO1 283746542 KDKOPAHNQCKADZ-JTQLQIEISA-N 280.353 0.665 30 50 CCEA NC(N)=NS(=O)(=O)c1cc(Cl)ccc1Cl 71771882 PJFFNGBFWBYTJV-UHFFFAOYSA-N 268.125 0.956 30 50 CCEA CCn1nc(CC(N)=O)nc1-c1cc(C#N)cn1C 96150888 GEVMGZGMRXSGSH-UHFFFAOYSA-N 258.285 0.203 30 50 CCEA COc1ccc(C#N)cc1CN1CCC[C@](O)(C(N)=O)C1 225481612 WNTGVHLBTTXENF-OAHLLOKOSA-N 289.335 0.379 30 50 CCEA CO[C@@H]1CN(c2ncccc2C#N)C[C@H]1c1cn(C)nn1 886080014 KIFILIDTJJQLHF-WCQYABFASA-N 284.323 0.701 30 50 CCEA N#C[C@H]1CC[C@@H](NC(=O)N2C[C@@H](CO)OCC23CC3)C1 2325799478 ASBKGMANFCLPPX-TUAOUCFPSA-N 279.340 0.614 30 50 CCEA N#Cc1ncn(CC(=O)N(CC(F)F)C2CC2)n1 331980227 XOOGQCSUUCQLPR-UHFFFAOYSA-N 255.228 0.406 30 50 CCEA N#Cc1c(F)cccc1C(=O)N1CCN2CCOC[C@H]2C1 375286198 IVRZJCULFRSWKN-LLVKDONJSA-N 289.310 0.854 30 50 CCEA CCn1cc(CN2CC[C@H](CO)[C@H](O)C2)cc1C#N 72172390 HIYSECLPBMTSMM-TZMCWYRMSA-N 263.341 0.555 30 50 CCEA CCn1cc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)cn1 408241876 NHIVJJXMNLMTJV-LLVKDONJSA-N 284.341 0.206 30 50 CCEA CN1CC(=O)OB([C@@H]2C[C@H]2C(F)(F)F)OC(=O)C1 205050394 MZVOQXONPHPGGX-PHDIDXHHSA-N 264.996 0.459 30 50 CCEA CC#CC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 278747232 FAYUCPVKUHUJDT-UHFFFAOYSA-N 299.374 0.470 30 50 CCEA N#Cc1ccc(N2CCC[C@H](n3cncn3)C2)nn1 611240657 PBATWWUPQWGBAA-NSHDSACASA-N 255.285 0.781 30 50 CCEA C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@H]1C(N)=O 284701754 XTIWDJYPUOJFKI-BXKDBHETSA-N 257.293 0.752 30 50 CCEA C[C@@]1(C#N)CCCN(C(=O)Cn2cccnc2=O)C1 612371289 ZWIAUCLNXHQBEX-ZDUSSCGKSA-N 260.297 0.396 30 50 CCEA N#Cc1ccc(N2CCN(Cc3c[nH]cn3)C[C@@H](O)C2)nc1 217199114 ZZNDJODRZXPALH-CQSZACIVSA-N 298.350 0.359 30 50 CCEA C=CCn1c(CNC)nnc1S[C@@H](C)C(=O)O 426490323 ONVMYRNJIPEMDR-ZETCQYMHSA-N 256.331 0.749 30 50 CCEA CCn1cc(CN2CCO[C@H](C(=O)N(C)C)C2)cc1C#N 584888997 VBXKEBATEVKJQQ-AWEZNQCLSA-N 290.367 0.669 30 50 CCEA CCN1CCC[C@H]1CN/C(N)=N/CCCCOC 170913831 WQFVCILDRPIXRQ-LBPRGKRZSA-N 256.394 0.802 30 50 CCEA C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2C#N)C[C@H]1CO 189176961 OYVWJLVQDWTPLJ-KOLCDFICSA-N 298.339 0.946 30 50 CCEA CC(C)(C)OC(=O)NCCC(=O)ON1C(=O)CCC1=O 2391095 TVWATMRQKCTKAU-UHFFFAOYSA-N 286.284 0.508 30 50 CCEA in-vitro C/C(=C/Br)B1OC(=O)CN(C)CC(=O)O1 169794853 DQRVNFCNXULYGH-UTCJRWHESA-N 275.895 0.344 30 50 CCEA Cc1ccnc(-c2n[nH]c([C@H](C)NC(=O)[C@H]3CO3)n2)c1 1875372845 NTGOAXIJFZPXOE-WCBMZHEXSA-N 273.296 0.751 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCO[C@@H](CN)C1 229096942 XGXUMAVGSQRKQJ-LBPRGKRZSA-N 295.364 0.215 30 50 CCEA COc1nc(N)ncc1B1OC(C)(C)C(C)(C)O1 201408901 ACMUXYYKNYNMBI-UHFFFAOYSA-N 251.095 0.367 30 50 CCEA N#Cc1ccccc1C(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857730561 WKKWOWCVEMBLNY-CJNGLKHVSA-N 297.314 0.732 30 50 CCEA CC[C@H](CO)N1CCN(c2ccc(C#N)cn2)CC1 266192772 GQRDSACJIOSBPS-CYBMUJFWSA-N 260.341 0.846 30 50 CCEA CS(=O)(=O)C1(CNc2ccnc(C#N)c2)CC1 287947503 YDSXOMGBIWRWES-UHFFFAOYSA-N 251.311 0.942 30 50 CCEA CCOC1(OC)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C1[N+](=O)[O-] 100921106 WNKBROQASYDOOT-UHFFFAOYSA-N 289.200 0.041 30 50 CCEA Cc1nc([C@H]2CN(c3ccncc3C#N)CCO2)n[nH]1 363699330 WHJCGPZTNGAWIP-GFCCVEGCSA-N 270.296 0.958 30 50 CCEA Cn1cc(N2CC[C@@H](NC(=O)c3cc(C#N)cn3C)C2)cn1 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C=CCN(Cc1ccncc1)C(=O)C12CNCC1CNC2 65532925 RFLNILGAQFYKND-UHFFFAOYSA-N 286.379 0.405 30 50 CCEA N#Cc1cccc(N2CC[C@@H](N3CCOCC3)[C@H](O)C2)n1 71403982 IIHMCZSCHWBFKG-ZIAGYGMSSA-N 288.351 0.225 30 50 CCEA CC(C)n1ccc(CN(CC#N)S(=O)(=O)N(C)C)n1 289378881 KYDPTCVIBCFBDY-UHFFFAOYSA-N 285.373 0.596 30 50 CCEA CN(C)CC#CCNC(=O)c1ccnc2c1cnn2C 1875316822 IBPMEHGMVFHEOY-UHFFFAOYSA-N 271.324 0.263 30 50 CCEA CNC(=O)[C@]1(COC)CCCN1CC1(C#N)CCC1 886078430 YXNRACZSEFIQRS-CQSZACIVSA-N 265.357 0.907 30 50 CCEA N#CCn1nc2n(c1=O)C(=O)N(c1ccccc1)C2 1547200938 CEAAIQHWQDFCDY-UHFFFAOYSA-N 255.237 0.557 30 50 CCEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C#CC1CC1)C2 952848001 DGWUFEHNHSNYKO-DOMZBBRYSA-N 276.336 0.011 30 50 CCEA C=C1CN(C(=O)CCNC(=O)c2ncccc2O)C1 1875270978 NLPMSTCDFHQLOW-UHFFFAOYSA-N 261.281 0.306 30 50 CCEA CN(C)C(=O)C[C@]1(O)CCCN(c2nccc(C#N)n2)C1 886051607 PFPWLIAICMIIEJ-CQSZACIVSA-N 289.339 0.158 30 50 CCEA C[C@@H](C(=O)N1CCCn2nc(C#N)cc2C1)N(C)C 426535168 NDXIIUAACYASMT-JTQLQIEISA-N 261.329 0.437 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(N)CC1 227922634 ZMZWGHAXBFJZRL-UHFFFAOYSA-N 279.365 0.979 30 50 CCEA CN1CC(=O)OB([C@H](C=O)C2CCCCC2)OC(=O)C1 169794873 UKMSPFKCLXGRMA-LLVKDONJSA-N 281.117 0.656 30 50 CCEA O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccncc2)C1 4813888 CBKXCUCWYQIVQI-JLATVTFTSA-N 298.393 0.067 30 50 CCEA N=C(N/N=C/c1ccc2c(c1)OCO2)c1nonc1N 297946 YSAZIPKYNXBRRQ-LNKIKWGQSA-N 274.240 0.330 30 50 CCEA C=C(C)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(C)c1=O 8791938 OMKPIACLKLIHPX-UHFFFAOYSA-N 273.296 0.561 30 50 CCEA biogenic C#CCOc1ccc(C(=O)N[C@H]2CNC[C@@H]2OC)cc1 195554055 MSTHQWMYLWPZBP-KBPBESRZSA-N 274.320 0.415 30 50 CCEA Cn1nnc([C@H]2CN(Cc3ccccc3C#N)CCO2)n1 2100482393 WDFHCPQYKRTJIW-CYBMUJFWSA-N 284.323 0.655 30 50 CCEA N#Cc1nccnc1N1CCC[C@@H](Cn2cc(CO)nn2)C1 23581145 IKIXCFXUDRWXFO-LLVKDONJSA-N 299.338 0.349 30 50 CCEA O=C(O)CCOCCOCCOCCOCCS 83253931 ORLGUGSEJFKLED-UHFFFAOYSA-N 282.358 0.457 30 50 CCEA CC1CCN(CC(=O)N2CCN(C3CC3)[C@H](C#N)C2)CC1 363871375 CHWZOPPPZJXODR-OAHLLOKOSA-N 290.411 0.917 30 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CCEA biogenic COc1ccccc1OC[C@H](C)NC(=O)[C@H]1CO1 1875372299 CFBYMWXWMVLAGC-JOYOIKCWSA-N 251.282 0.978 30 50 CCEA COC[C@@H]1C[C@H](OC)CN1C(=O)c1ccnc(C#N)c1 284610461 OABFDGQIEXMKBN-STQMWFEESA-N 275.308 0.829 30 50 CCEA Cc1cnc(S(C)(=O)=O)nc1C(=O)NCC(C)(C)C#N 597489177 DENIEPWFHKZFGN-UHFFFAOYSA-N 296.352 0.468 30 50 CCEA C=CCn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C 12377659 HHYYKNUFHMQSHJ-UHFFFAOYSA-N 296.352 0.084 30 50 CCEA C/C(=N\NC(=S)NCCN(C)C)c1ccccn1 1857795456 UQDTVODNLBGILC-XNTDXEJSSA-N 265.386 0.831 30 50 CCEA CC1(C)C(c2ccccc2)=[N+]([O-])[C@@H](C(=O)O)N1O 2250558 SPOWEPPFOQIIAP-SNVBAGLBSA-N 250.254 0.880 30 50 CCEA N#Cc1cc(F)c(C(=O)OCC(=O)NC(N)=O)c(F)c1 756587735 CBFRWIIWVXBCOA-UHFFFAOYSA-N 283.190 0.188 30 50 CCEA COC(=O)[C@H](CO)NC(=O)/C=C/C(=O)c1ccc(C)cc1 585121896 FBVYHHUHLRPRER-GUOLPTJISA-N 291.303 0.384 30 50 CCEA C[C@H]1COC[C@H]2CN(C(=O)c3ccc(C#N)nc3)CCN12 1857734833 UGRXFBDUTHBFDI-SMDDNHRTSA-N 286.335 0.498 30 50 CCEA C#CCCC1(CCC(=O)N2CCO[C@@H](C(N)=O)C2)N=N1 952883927 ZMXPYHIKOGRHNU-SNVBAGLBSA-N 278.312 0.055 30 50 CCEA N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CCOC2)CC1 66897082 NFHJRSQHHNVDJH-CYBMUJFWSA-N 286.335 0.638 30 50 CCEA COC(=O)C[C@@H]1C(=O)NCCN1CC#Cc1ccccc1 43204109 JIMKYIMQYOCBFK-CQSZACIVSA-N 286.331 0.402 30 50 CCEA C=CCN1CC[C@H](n2cnc3onc(C)c3c2=O)C1=O 631018156 OIKULYGHZODWGV-VIFPVBQESA-N 274.280 0.652 30 50 CCEA C#CCN(Cc1nnnn1C(C)(C)C)C1CSC1 585116299 PAQLCKQTYCLEEO-UHFFFAOYSA-N 265.386 0.979 30 50 CCEA O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 6093527 DECBQELQORZLLP-UAIOPKHMSA-N 264.197 0.739 30 50 CCEA in-man N/C(=N\N=C\c1cc([N+](=O)[O-])ccc1O)c1nonc1N 16385633 AGQAWMKTQZLIQL-YIXHJXPBSA-N 291.227 0.005 30 50 CCEA C#CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC 1875310830 DLJUCXOWBBMJOZ-KBPBESRZSA-N 288.347 0.628 30 50 CCEA C=CCOc1ccc(CN2C[C@@H](N)C[C@H]2C(=O)NC)cc1 67675612 FDTFWSHBIGLOES-ZFWWWQNUSA-N 289.379 0.899 30 50 CCEA N#Cc1cccnc1N1CC[C@H](O)[C@@]2(CCCNC2=O)C1 1857695198 ZJJFLNNKKROULR-SWLSCSKDSA-N 286.335 0.421 30 50 CCEA C=CCN(CC=C)C(=O)CN1CCN2CCC[C@@H]2C1 65469246 ACJRKZWBHZVBTI-CQSZACIVSA-N 263.385 0.967 30 50 CCEA COc1nccc(N2Cc3cnn(CCO)c3C2)c1C#N 67871898 DTHMECWCAZJSNP-UHFFFAOYSA-N 285.307 0.671 30 50 CCEA N#Cc1ccc(NCC(=O)N2[C@H]3COC[C@H]2C3)cc1 329065607 KZXGOOLMSTVLSN-CHWSQXEVSA-N 257.293 0.970 30 50 CCEA C=CCNC(=O)CN(C)C[C@H]1CC(=O)N(C(C)(C)C)C1 1529099615 CNLIXCDLJDCSLZ-GFCCVEGCSA-N 281.400 0.867 30 50 CCEA C/N=C(/O)C1(C(=O)N2CC3(CCCOC3)C2)CC1 329445531 KYCFMYQXRDIDDZ-UHFFFAOYSA-N 252.314 0.992 30 50 CCEA N#Cc1ncc(C(F)(F)F)cc1N(CCO)CCO 169804793 WDSKSPVUXKOXEM-UHFFFAOYSA-N 275.230 0.763 30 50 CCEA C#CCCC1(CCC(=O)N[C@@H](C(=O)O)[C@H]2CCOC2)N=N1 952880613 CNCZLDKILHIEGV-CMPLNLGQSA-N 293.323 0.948 30 50 CCEA C[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C 229336496 ZWXDZNVNCNWGOJ-RYUDHWBXSA-N 260.341 0.845 30 50 CCEA CN1CCCN(CC(=O)N2CCC[C@@](C)(C#N)C2)CC1 584904045 YKKYVODBLQQLRC-HNNXBMFYSA-N 278.400 0.776 30 50 CCEA C[C@@]12CCCN1S(=O)(=O)[C@@H](C(=O)N(CC#N)C1CC1)C2 1875368991 UXCZRMVBPULFOM-YPMHNXCESA-N 297.380 0.458 30 50 CCEA C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@H](C)CC=O 110786725 QLACRIKFZRFWRU-AEJSXWLSSA-N 260.286 0.600 30 50 CCEA COC(=O)c1cc(O)ncc1B1OC(C)(C)C(C)(C)O1 170003993 PJXCAJMYDTVYIN-UHFFFAOYSA-N 279.101 0.873 30 50 CCEA CC#CC(=O)N(C)C[C@@H]1CCCN1c1cccnn1 283144449 IZVGQYORUAJGKP-LBPRGKRZSA-N 258.325 0.927 30 50 CCEA CC(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12 336595498 VODXZCBKDUIPLH-HZMBPMFUSA-N 255.277 0.878 30 50 CCEA CC(=O)SCCCC(=O)ON1C(=O)CCC1=O 138080571 DWKYUKDBVOLOLK-UHFFFAOYSA-N 259.283 0.654 30 50 CCEA CCn1cc(CN2CCn3nc(C#N)cc3C2)cn1 670473365 YTHVHEFTIFGIGV-UHFFFAOYSA-N 256.313 0.987 30 50 CCEA CCn1cc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)nc1C 408285348 GLEPKVHCSQYFLF-GFCCVEGCSA-N 298.368 0.515 30 50 CCEA Cc1n[nH]c(N/N=C/c2ccc3c(c2)OCO3)nc1=O 11363350 CCIYHUHUBSGVPC-WLRTZDKTSA-N 273.252 0.648 30 50 CCEA C=C[C@](C)(O)CC(=O)N1CCc2nnc(OC)cc2C1 952887478 QDZORSPYPWSGIQ-AWEZNQCLSA-N 277.324 0.697 30 50 CCEA c1ccc(C23CN4CCN(CC(C4)[C@]24CO4)C3)cc1 22938939 ULGUVIDWOCPAGC-UYSNPLJNSA-N 256.349 0.954 30 50 CCEA biogenic C[S+](C)c1c(O)n(-c2ccc(F)cc2)c(=O)[nH]c1=O 4865610 UPJNITDEOMYAFK-UHFFFAOYSA-O 283.304 0.607 30 50 CCEA Cc1ccc(/C=N/n2nnc3c(cnn3C)c2=O)cc1 221525726 OJOKBAWRYLZZJW-VIZOYTHASA-N 268.280 0.716 30 50 CCEA C=CCN1CCN(Cc2nccn2CCOC)CC1 824466108 IEBLVWWGWGHLJS-UHFFFAOYSA-N 264.373 0.833 30 50 CCEA CNS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 200986821 YIIPTCFKYOTDME-UHFFFAOYSA-N 297.185 0.894 30 50 CCEA in-vitro N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1 13687371 VZOVKVCGZDERPK-TXEJJXNPSA-N 276.340 0.288 30 50 CCEA in-vitro CN1C(=O)/C(=N/NC(N)=S)c2cc([N+](=O)[O-])ccc21 15018519 ZLQYQLCVIDFUTM-XYOKQWHBSA-N 279.281 0.109 30 50 CCEA C=CCNC(=O)CN1CCC[C@@H](C2=NCCN2C)C1 1616030983 DGVVICLEQAWIDM-GFCCVEGCSA-N 264.373 0.345 30 50 CCEA CS(=O)(=O)N1CCC[C@@H](Nc2nccnc2C#N)C1 263792092 JWEMDBKHIQGYBX-SECBINFHSA-N 281.341 0.184 30 50 CCEA NC(=O)C[C@H](/N=C(\S)NCc1ccccc1)C(=O)O 8671133 REQGIXNVVOGCDG-VIFPVBQESA-N 281.337 0.391 30 50 CCEA CC1(C)OB(c2cnn(CCN3CCC3)c2)OC1(C)C 220975243 UPOMLRSTOUFYAC-UHFFFAOYSA-N 277.177 0.888 30 50 CCEA CN(C)S(=O)(=O)CCNC(=O)Nc1cccc(C#N)c1 95502409 RNCHJWCQBUVSSC-UHFFFAOYSA-N 296.352 0.571 30 50 CCEA C#CCCNC(=O)[C@@H]1C[C@H]2C[C@H]1CN(C(=O)C=C)C2 1875389066 ALRUGHCZGKYLTQ-FRRDWIJNSA-N 260.337 0.797 30 50 CCEA CCN1CC[C@H]2[C@H](C1)OCCN2C(=O)CSCC#N 242346892 ZJZAQXXXXFGIEC-RYUDHWBXSA-N 283.397 0.565 30 50 CCEA N#CC1(CNC(=O)CN2CCCC[C@@H](O)C2=O)CCC1 591722767 QLAQWJIYYHDHGB-LLVKDONJSA-N 279.340 0.170 30 50 CCEA C[C@@H]1COC[C@@](CO)(CNCc2ccc(C#N)cc2)N1C 1857529109 WWKLHBKHYGFEBS-CJNGLKHVSA-N 289.379 0.729 30 50 CCEA C[C@H]1CC(=O)N[C@@H](C(=O)NCC#C[C@@H]2CCCCO2)C1 891105290 ADLCVIMRPVVASL-FRRDWIJNSA-N 278.352 0.590 30 50 CCEA C=CCNC(=O)CN1CCC[C@@H](CCC(=O)O)C1 43585545 MXSKABLGHLARPS-NSHDSACASA-N 254.330 0.865 30 50 CCEA Cc1cc(C#N)ccc1C(=O)N1CCO[C@H](C)[C@H]1C(N)=O 285203969 DWPILTAHPBKXQH-MFKMUULPSA-N 287.319 0.582 30 50 CCEA CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)NCC#CCO 408521491 WIZBFSVSWYIZFT-SNVBAGLBSA-N 268.313 0.108 30 50 CCEA COC(Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1)OC 169809898 JYXYGJBBORRRTE-UHFFFAOYSA-N 282.149 0.801 30 50 CCEA in-vitro O=S1(=O)C[C@H]2S/C(=N/N=C/c3ccccc3)N[C@@H]2C1 5278516 CKWZPRNOZDFSSE-RACMRDOMSA-N 295.389 0.879 30 50 CCEA N#Cc1nc[nH]c1NC(=O)c1ccc(Cn2cnnn2)cc1 1875241057 NKEBOUJBVUAQPI-UHFFFAOYSA-N 294.278 0.568 30 50 CCEA C[C@@H](NCC(=O)Nc1ccc(C#N)cc1)c1ncn(C)n1 444716749 GUZWDBCYKYJFQP-SNVBAGLBSA-N 284.323 0.976 30 50 CCEA CCCN(C)C(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1 1775992338 YPNVESJLGSUCHP-UHFFFAOYSA-N 291.311 0.139 30 50 CCEA N#Cc1c[nH]c(C(=O)NCc2cc3n(n2)CCCNC3)c1 97784706 GLSLATHAJBECEG-UHFFFAOYSA-N 284.323 0.506 30 50 CCEA CSc1cccc(B2OC(=O)CN(C)CC(=O)O2)c1 1772718240 UYOUZFXQPKCASA-UHFFFAOYSA-N 279.126 0.136 30 50 CCEA C#CCCC1(CCC(=O)N2CCOC[C@@H]2CC(N)=O)N=N1 952880844 JAVMGVWWVBRRPU-NSHDSACASA-N 292.339 0.445 30 50 CCEA C#CCCC1(CCC(=O)NC[C@@H]2CN(C)CCO2)N=N1 952881086 DXWBLTGSJAHQTE-GFCCVEGCSA-N 278.356 0.789 30 50 CCEA O=C(C#Cc1ccc2c(c1)OCO2)NC[C@@]1(O)CCOC1 225509985 ARUPNMRFWXYVOS-HNNXBMFYSA-N 289.287 0.034 30 50 CCEA C[C@@H](C(=O)N(C)C)S(=O)(=O)c1ccc(C#N)cc1 331073755 FXLGWFQCFWJXNE-VIFPVBQESA-N 266.322 0.809 30 50 CCEA CCNC(=NC[C@@H](C(C)C)N1CCOCC1)NCC 161485493 AGRGLTDPKJPECP-ZDUSSCGKSA-N 270.421 0.918 30 50 CCEA Cc1cc(C[C@@H]2CN(c3nccnc3C#N)C[C@H]2O)n[nH]1 1704299717 RERFQIOOKPKRSY-ZWNOBZJWSA-N 284.323 0.420 30 50 CCEA N#Cc1cccc(S(=O)(=O)N[C@@H]2CCCNC2=O)c1 50397917 WVMQFIHYFBGXPC-LLVKDONJSA-N 279.321 0.115 30 50 CCEA N#C[C@@H]1CN(C(=O)CN2CCCCC2=O)CCN1C1CC1 370971327 CMVNARHGOJKMJV-CYBMUJFWSA-N 290.367 0.198 30 50 CCEA COC(=O)C1=C[C@H]2[C@H]3[C@@H](C=C[C@@H]13)C[C@H]2OS(C)(=O)=O 230116076 NPCOZSPTTNSKPU-SDWQVLPFSA-N 284.333 0.883 30 50 CCEA Cc1nc(C)c(C(=O)ON2C(=O)CCC2=O)s1 1532500293 CETPPYYJRWPFQC-UHFFFAOYSA-N 254.267 0.981 30 50 CCEA N#Cc1cccc(CN2C[C@@H]3[C@@H](C2)C3(CO)CO)c1 1772710113 MENSMPAOSDLHHR-ZIAGYGMSSA-N 258.321 0.591 30 50 CCEA O/C(=N/CCc1cnccn1)N1CCC[C@@H](O)C1 329353561 FDLJIDVXQUDGLH-LLVKDONJSA-N 250.302 0.390 30 50 CCEA CN(C)S(=O)(=O)[C@@H]1CCCN(c2ccncc2C#N)C1 376173149 JEWWCDDGKKVXKG-GFCCVEGCSA-N 294.380 0.813 30 50 CCEA O=C1NC(=O)[C@]23CCCc4cccc(c42)/C(=N/O)[C@@H]13 4759959 FMMFHGYKASMGLR-QCIJBXDRSA-N 256.261 0.725 30 50 CCEA CCN1C(=O)[C@H]2CN(c3cccnc3C#N)CCN2C1=O 368116338 SZVYIHUIZTTXCN-GFCCVEGCSA-N 285.307 0.426 30 50 CCEA COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)NC[C@@H](C)C#N 221806666 IZQZXOPPYMYOPD-AXFHLTTASA-N 288.369 0.797 30 50 CCEA CN1CCO[C@H](CNC(=O)Cc2ccc(C#N)cc2)C1 111357236 KCHJPXABFAHWID-CQSZACIVSA-N 273.336 0.548 30 50 CCEA O=C(O)C[C@H]1S/C(=N\N=C\c2ccco2)NC1=O 5716047 KGTHEIYDGMQSLK-IGCGCMMHSA-N 267.266 0.676 30 50 CCEA O=C(C[n+]1cccc(CO)c1)Nc1nccs1 2064314 GPSXXVXLUMWUSB-UHFFFAOYSA-O 250.303 0.562 30 50 CCEA N#CCCS(=O)(=O)NC(=O)CCOCc1ccccc1 253424526 HLVBVOJJQJGHRW-UHFFFAOYSA-N 296.348 0.953 30 50 CCEA COC[C@H](O)CNC(=O)c1cccc(C#CC(C)(C)O)c1 952969667 ALOQLZQHCBIDOC-CQSZACIVSA-N 291.347 0.546 30 50 CCEA N#Cc1nccnc1NCCCN1CCC[C@@H](CO)C1 1506415932 RLMUMQFYHNAXTM-GFCCVEGCSA-N 275.356 0.855 30 50 CCEA C[C@H](CC#N)N(C)C(=O)c1ccc(-n2cnnn2)cn1 594280083 KUYDCWPQONZYLF-SECBINFHSA-N 271.284 0.431 30 50 CCEA CC1(C)CC(=O)C(=CNN2CCOCC2)C(=O)C1 436359 GLECGJDELNNRSF-UHFFFAOYSA-N 252.314 0.665 30 50 CCEA OC[C@]1(/N=C(/O)[C@@H](C2CC2)N2CCCC2)CCOC1 329537068 UTOCHEWYWNCOLP-TZMCWYRMSA-N 268.357 0.969 30 50 CCEA C#CCCN1C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C1 367605118 VOJCWAKCADUKAD-NXEZZACHSA-N 298.330 0.764 30 50 CCEA Cc1[nH]c(CN2CC[C@]3(C2)CN(C)C(=O)CO3)cc1C#N 670459759 FBJWGNZHTHOPIQ-OAHLLOKOSA-N 288.351 0.628 30 50 CCEA N#Cc1ccc(C(=O)NCCN2CCCCC2=O)cn1 223615815 CGBZFEFEBMXZRZ-UHFFFAOYSA-N 272.308 0.696 30 50 CCEA CC#CCNC(=O)C1CCN(c2ccc3nncn3n2)CC1 331413697 VRGDUPSFMAUJTJ-UHFFFAOYSA-N 298.350 0.480 30 50 CCEA C#CCCC1(CCC(=O)N2C3COCC2COC3)N=N1 952881805 JMLVUZZESDOTHK-UHFFFAOYSA-N 277.324 0.968 30 50 CCEA Cc1nc([C@H]2OCC[C@H]2CN=c2cc[nH]c(C#N)c2)n[nH]1 888094302 IYACFHOMOXCVKE-GWCFXTLKSA-N 284.323 0.991 30 50 CCEA N#Cc1cnc(SCC(=O)N2CCCC2)nc1N 4843028 WNDUZBXCZFTYQI-UHFFFAOYSA-N 263.326 0.645 30 50 CCEA CN(CCNc1ccc(C#N)nn1)c1ccc(C#N)nn1 127156906 VQSMDVXYTDVZMH-UHFFFAOYSA-N 280.295 0.558 30 50 CCEA N#Cc1cnc(N2CCOC[C@@H]2[C@@H]2CCCO2)cn1 376259280 BUHISWOSMRGPTF-NEPJUHHUSA-N 260.297 0.732 30 50 CCEA N#Cc1cccnc1N1CCN(CCn2cc[nH]c2=O)CC1 252485090 GNLHGIYCCCSOLN-UHFFFAOYSA-N 298.350 0.265 30 50 CCEA C#C[C@H](CO)NS(=O)(=O)c1ccc(OC)cc1C 585142359 UFDQIFHVUJQSKE-SNVBAGLBSA-N 269.322 0.276 30 50 CCEA C[C@@H]1[C@H](NC(=O)[C@@H]2CO2)CC(=O)N1Cc1ccccc1 1875372693 KWGTZOCNAZORQN-RTXFEEFZSA-N 274.320 0.691 30 50 CCEA CCc1noc(C)c1/C(O)=N/C[C@H](C)S(N)(=O)=O 330790033 AEEREQWGCYWKCV-LURJTMIESA-N 275.330 0.527 30 50 CCEA C[C@H]1CN([C@@H](C)C(=O)Nc2[nH]cnc2C#N)C[C@@H](C)O1 2100547859 PEZHFHVHMYVENL-AEJSXWLSSA-N 277.328 0.718 30 50 CCEA C=CCNC(=O)CNC(=O)Nc1ccc(F)cn1 122513535 NKCLJGWYDQEENA-UHFFFAOYSA-N 252.249 0.644 30 50 CCEA N#Cc1ccccc1C(=O)N1CC[C@]2(CC(=O)NC2=O)C1 82138867 WSAKSBBJLPZHRE-HNNXBMFYSA-N 283.287 0.437 30 50 CCEA C=CCCCN1CC(=O)N(CC[S@@](C)=O)C1=O 1875307993 ONRYZLQFFYEJHW-QGZVFWFLSA-N 258.343 0.595 30 50 CCEA N#Cc1cc2n(n1)CCN(C(=O)[C@H]1CCn3nccc3C1)C2 1857730528 QSIGEDBQEJUZKX-NSHDSACASA-N 296.334 0.556 30 50 CCEA CCc1nsc(N2CCN(C(=O)[C@H]3CO3)CC2)n1 1875372316 COXADWATDXPUIX-MRVPVSSYSA-N 268.342 0.148 30 50 CCEA C#CC[C@H](CO)NC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 496148642 TUTFXJOPQPVYIV-GHMZBOCLSA-N 282.340 0.496 30 50 CCEA O=C(O)C(=O)N1CCC[C@H](C/N=C(/O)[C@@H]2CCCN2)C1 328596242 YQIQBWKJCFQPCE-ZJUUUORDSA-N 283.328 0.018 30 50 CCEA N/C(=N\OCc1ccc(F)cc1)c1nonc1N 4546783 JVQINYAHFHMMCV-UHFFFAOYSA-N 251.221 0.628 30 50 CCEA N#Cc1ccnc(NCC2(C(N)=O)CCOCC2)c1 585706832 NTCPYDSEMGCDGM-UHFFFAOYSA-N 260.297 0.647 30 50 CCEA CC#CC(=O)N(C)[C@H]1CS(=O)(=O)c2ccccc21 1875363284 USWZDMWLCHLUEV-NSHDSACASA-N 263.318 0.997 30 50 CCEA CCCCCCCNC(=O)COc1nc(O)nc(O)n1 1875339802 YVPBXMKCVFCCIT-UHFFFAOYSA-N 284.316 0.748 30 50 CCEA CC#CC(=O)N[C@@H]1CC(=O)N(CCOc2ccccc2)C1 283275945 SCCZXEDKQLCRLM-CYBMUJFWSA-N 286.331 0.806 30 50 CCEA C#CCn1nc2n(c1=O)C(=O)N(c1cccc(OC)c1)C2 65363573 PAFHFTGRAXCEQR-UHFFFAOYSA-N 284.275 0.675 30 50 CCEA Cc1nc([C@@H]2CN(c3ccnc(C#N)c3)CCO2)n[nH]1 376451154 UOKSSMRANGHLQB-LBPRGKRZSA-N 270.296 0.958 30 50 CCEA C#C[C@H](C)NC(=O)c1cccc(C(=O)N[C@H](C)C#C)c1N 408522258 GHIHLWNVATVXQO-PHIMTYICSA-N 283.331 0.772 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCCNCC1 227923280 XPJSPICNSPCNNG-UHFFFAOYSA-N 279.365 0.851 30 50 CCEA Cc1cc2ncc(C#N)c(NC(=O)[C@@H]3CCOC3)n2n1 1857735551 RIXLPRVLLOHLLH-SECBINFHSA-N 271.280 0.884 30 50 CCEA C=C(Cn1cc(S(C)(=O)=O)cn1)C(=O)OCC 725250633 KHVTUFVRGYLCSP-UHFFFAOYSA-N 258.299 0.406 30 50 CCEA C[C@H]1CN(C(=O)c2cc(C#N)cn2C)CCS1(=O)=O 408239595 ZEUDRZUEMHNAIZ-VIFPVBQESA-N 281.337 0.156 30 50 CCEA OC[C@@H]1CCCN(/C(O)=N/CCn2ccnc2)C1 330462817 TXPWGXWLHBYJKS-LLVKDONJSA-N 252.318 0.501 30 50 CCEA CN(C)C(=O)C[C@]1(O)CCCN(c2cnc(C#N)cn2)C1 591619183 YFQADFJNYBSFGV-CQSZACIVSA-N 289.339 0.158 30 50 CCEA OCC#Cc1csc(CN2C[C@@H](O)[C@H](F)C2)c1 952965582 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30 50 CCEA Cc1[nH]c(CN2CC[C@H](CN(C)C)[C@@H](O)C2)cc1C#N 1565515285 DOBLKKQOGIJTPQ-DOMZBBRYSA-N 276.384 0.939 30 50 CCEA CNC(=O)C[C@@]1(O)CCCN(c2cccnc2C#N)C1 591619427 BEQFFJWUMJCOFQ-AWEZNQCLSA-N 274.324 0.421 30 50 CCEA C#CCCN1CCC[C@@H](N2CCCS2(=O)=O)C1 366116908 IEORRDNIENLFJH-GFCCVEGCSA-N 256.371 0.510 30 50 CCEA O=C1CNC(=O)/C1=C\NCc1ccc(C(=O)O)cc1 100303746 RZJSTHMEXVFJSQ-POHAHGRESA-N 260.249 0.057 30 50 CCEA N#CCNC(=O)CNC(=O)c1ccnc2ccccc12 343526671 PXTZMGNNNXEHAI-UHFFFAOYSA-N 268.276 0.604 30 50 CCEA COCCN1CCN(C(=O)c2ccc(C#N)s2)CC1=O 330576516 GOYFDTKUHIPRQH-UHFFFAOYSA-N 293.348 0.551 30 50 CCEA N#Cc1cccc(C(=O)N2CCC[C@](O)(CO)CC2)c1 72157591 VGPJHDZHZYXLGZ-OAHLLOKOSA-N 274.320 0.908 30 50 CCEA C#C[C@H]1CCCN(C(=O)c2ccnc3[nH]nnc23)C1 521396763 ZUDOCFZDEYRXQZ-VIFPVBQESA-N 255.281 0.838 30 50 CCEA N/C(=N\CCCN1CCCC1)NCCCN1CCOCC1 241139476 JRFCXCBZXCMBTI-UHFFFAOYSA-N 297.447 0.099 30 50 CCEA N#Cc1c(F)cccc1N1CC[C@](O)(c2c[nH]nn2)C1 284468021 HXTKIXULSIKECH-CYBMUJFWSA-N 273.271 0.913 30 50 CCEA CC1(C)OB(c2ccc(C(N)=O)c(O)c2)OC1(C)C 206121968 PVONIIMRMAROHL-UHFFFAOYSA-N 263.102 0.790 30 50 CCEA N/N=C1/NC(=O)[C@@H](Cc2cccc([N+](=O)[O-])c2)S1 6882782 ZYWGZVUCVQGYFR-MRVPVSSYSA-N 266.282 0.599 30 50 CCEA Cn1nccc1C1(O)CN(c2ccc(C#N)cc2[N+](=O)[O-])C1 952993095 BQLBBLAWGDCYRD-UHFFFAOYSA-N 299.290 0.908 30 50 CCEA C=C(C)C[C@@H](C)C(=O)N1CCN(C(=O)C(OC)OC)CC1 888099830 UKODIPAAMQMPED-GFCCVEGCSA-N 298.383 0.878 30 50 CCEA C=CCNC(=O)CN1CCC(Cc2cnc[nH]2)CC1 1775985483 RDHTZBABZYBGCG-UHFFFAOYSA-N 262.357 0.966 30 50 CCEA C[C@@H](CC(N)=O)N(C)Cc1ccc(C#CCO)cc1 952974672 BXSDVOUMYQZQCI-LBPRGKRZSA-N 260.337 0.726 30 50 CCEA COC(=O)c1nc(N)ccc1B1OC(C)(C)C(C)(C)O1 170004013 AYCAQYPHSSZTOD-UHFFFAOYSA-N 278.117 0.750 30 50 CCEA COc1ccccc1CN1C[C@H](/C(N)=N/O)CC1=O 221632615 CZCREBTXSWXQLC-SNVBAGLBSA-N 263.297 0.790 30 50 CCEA O=[N+]([O-])C1([N+](=O)[O-])[C@@H]2C[C@@H]3C(=NO)[C@@H]4C[C@@H]1[C@@H]1[C@@H]4[C@H]3[C@H]12 257355951 DVIHSUYDZGBEPA-KGFJWRBBSA-N 279.252 0.844 30 50 CCEA 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NC(=O)c1c[nH]nc1[C@H]1CCCCN1C(=O)C#CC1CC1 685941557 FHESNRSAOURXQV-GFCCVEGCSA-N 286.335 0.976 30 50 CCEA O=[N+]([O-])c1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@H]2O)cc1 1775971524 RXYFLHZRXGEXAL-YDZPGJJXSA-N 284.293 0.172 30 50 CCEA COc1ccc(C(=O)C[n+]2cccc(C(N)=O)c2)cc1 1994804 PFYFANRHYIWRMC-UHFFFAOYSA-O 271.296 0.965 30 50 CCEA N#Cc1nn(-c2c(F)cccc2F)c(=O)[nH]c1=O 169720 GLGVHJRUYMEAID-UHFFFAOYSA-N 250.164 0.071 30 50 CCEA CN(CC(N)=O)c1ccc(C(F)(F)F)c(C#N)n1 242389621 ZYWQJDMQYRPIGC-UHFFFAOYSA-N 258.203 0.894 30 50 CCEA O=C([C@@H]1CO1)N1CCN(c2ncccc2Cl)CC1 1875372244 AWDWPIRMZJRUJA-JTQLQIEISA-N 267.716 0.782 30 50 CCEA CN1C(=O)[C@@H](C(=O)/C=C/c2cnn(C)c2)C(=O)C1(C)C 1875323099 WWFGUVHXNAVLNR-QRGHLMKCSA-N 275.308 0.438 30 50 CCEA C#CCN(Cc1noc(C2CC2)n1)S(C)(=O)=O 194639837 CFNQWGTWFDCZPS-UHFFFAOYSA-N 255.299 0.342 30 50 CCEA C=CCNC(=O)CN1CCC(N2CCC[C@H](O)C2)CC1 1506411181 XGHSZYZXWPWVNN-AWEZNQCLSA-N 281.400 0.210 30 50 CCEA CC1(O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1 130636501 IOPRDLXDBRVIDV-UHFFFAOYSA-N 286.740 0.967 30 50 CCEA CS(=O)(=O)c1ccc(-n2ncc(C#N)c2N)cc1 15442688 KZDIEUIKKWXKDQ-UHFFFAOYSA-N 262.294 0.730 30 50 CCEA Cc1c(Cl)c[nH]c(=NC[C@@H]2CN(C)CCN2C)c1C#N 329281184 AABSCJQGOFXKRH-LLVKDONJSA-N 293.802 0.995 30 50 CCEA Cc1cc(C)n(CC(=O)NC[C@H]2CCCO2)c(=O)c1C#N 4502575 JGXPGPYGCGVFNG-GFCCVEGCSA-N 289.335 0.632 30 50 CCEA C#C[C@H](NC(=O)NCC1CCS(=O)(=O)CC1)C(C)C 225593753 PCNWOPDFZBDUDF-LBPRGKRZSA-N 286.397 0.768 30 50 CCEA CC1(C)OB(c2cncc(S(=O)(=O)O)c2)OC1(C)C 170006238 AQRMQIJMEMQGFB-UHFFFAOYSA-N 285.130 0.628 30 50 CCEA Cn1cc(C#N)cc1C(=O)N1C[C@@H](F)C[C@H]1CO 334390725 UBQOEYQPTDUOQK-UWVGGRQHSA-N 251.261 0.442 30 50 CCEA Cc1cc(C#N)c(N2C[C@H](O)[C@@H](N(C)C)C2)nc1C 670461400 PYFWTGMVIHWKTR-STQMWFEESA-N 260.341 0.681 30 50 CCEA N#Cc1c(N2CCOCC2)c2ccccc2n2nnnc12 136983836 NOWUPULUSDNERT-UHFFFAOYSA-N 280.291 0.986 30 50 CCEA CN1CCCNC(=O)C12CCN(c1ncccc1C#N)CC2 670443496 SIIAXSKBISYEGL-UHFFFAOYSA-N 299.378 0.744 30 50 CCEA N#CC1(CNC(=O)CNC(=O)C2[C@H]3CCCC[C@H]23)CC1 170083164 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CCC(CC)[C@@H](CN=C(NC)NC)N1CCOCC1 225528295 PNSAYNBKYCIEJO-CYBMUJFWSA-N 270.421 0.918 30 50 CCEA COc1cc(/C(O)=N/[C@@]2(CCO)CCOC2)on1 331354296 ZJWIHOVWZRYDGN-NSHDSACASA-N 256.258 0.529 30 50 CCEA C[C@]1(C#N)CCCN(C(=O)CCCn2cnnn2)C1 670464065 NYIRNYRUAMIJNV-GFCCVEGCSA-N 262.317 0.606 30 50 CCEA CC(C)c1ccnc(N2CCN(C(=O)[C@@H]3CO3)CC2)n1 1875372586 IWTGLZJPKAIERI-LBPRGKRZSA-N 276.340 0.647 30 50 CCEA O=C(NCC#C[C@@H]1CCCCO1)c1cn2c(n1)COCC2 891107812 UUBLWXNCHQKFQG-LBPRGKRZSA-N 289.335 0.716 30 50 CCEA CCc1nc(C#N)cc(N2CCN(C)C[C@H]2CO)n1 585117908 AVHBIDGMIBTXHB-NSHDSACASA-N 261.329 0.023 30 50 CCEA COc1ccc(N/N=C2\C(=O)NC(=O)N(C)C2=O)cc1 5648686 MELPKAXVXQTHGH-OQLLNIDSSA-N 276.252 0.171 30 50 CCEA C[C@@H]1CC(=O)C(C(=O)CC2CC(=O)NC(=O)C2)=C(N)C1 100538420 AUPNSAIJTJGAFE-ZETCQYMHSA-N 278.308 0.210 30 50 CCEA CN1CCNC(=O)C12CCN(c1cccc(C#N)n1)CC2 67846979 CMBULISYJKDSQT-UHFFFAOYSA-N 285.351 0.354 30 50 CCEA CN1CCN(C)[C@@H](CNC(=O)c2cccc(C#N)c2)C1 218289882 MICPPYGUNREADC-AWEZNQCLSA-N 272.352 0.534 30 50 CCEA C[C@@H]1CCO[C@@H]1CSc1nc(=O)n2ncc(C#N)c2[nH]1 2325783627 NJVSNQXVLYVHTP-VXNVDRBHSA-N 291.336 0.806 30 50 CCEA C=CCN(c1ccc(C(=O)NC)cc1)S(C)(=O)=O 581831 AKPHPOHWUBIWGY-UHFFFAOYSA-N 268.338 0.998 30 50 CCEA COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])cc1C#N 216709282 KJZWDSQNHJMMES-UHFFFAOYSA-N 278.220 0.896 30 50 CCEA N#Cc1ccc(N2CCC[C@@H](N3CCNCC3=O)C2)cc1 333926206 VGCWPRBSYKSLGB-OAHLLOKOSA-N 284.363 0.959 30 50 CCEA C[C@H](CCN=c1cc(C#N)cc[nH]1)N1CCN(C)CC1 534665430 OYOIKQZUZJBONE-CYBMUJFWSA-N 273.384 0.813 30 50 CCEA C#CCCC1(CCC(=O)NC2CN(C(C)=O)C2)N=N1 952883944 ZVDDTLGSOCGXCU-UHFFFAOYSA-N 262.313 0.689 30 50 CCEA CC(C)(C)C#CC(=O)N[C@H]1C[C@@H](O)[C@@H]1n1cccn1 888079463 UEDPAGKREHXMPC-DMDPSCGWSA-N 261.325 0.723 30 50 CCEA COCOCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 169983684 XVGMSBOOUKZNEL-UHFFFAOYSA-N 282.149 0.803 30 50 CCEA Cn1ncc(C(=O)N[C@H]2C[C@@H](CN)C2(C)C)c1C#N 2325800112 PWZBDJUDYPSMSK-KWQFWETISA-N 261.329 0.395 30 50 CCEA Cc1c(C#N)c(=O)n(CCC[C@H]2CCOC2)c(=O)n1C 603361972 POTAEHOFAHCADY-NSHDSACASA-N 277.324 0.544 30 50 CCEA C[C@@]1(C2CCN(c3cnccc3C#N)CC2)NC(=O)NC1=O 364910173 QUYKPSPZRJJCLF-HNNXBMFYSA-N 299.334 0.768 30 50 CCEA N#Cc1ccc(OCCN2CCC[C@@](O)(C(N)=O)C2)cc1 286184139 NCEFHEHSAZTKMS-HNNXBMFYSA-N 289.335 0.249 30 50 CCEA CN1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@H]2C1 551938060 AXNQQWKLJLFUDN-KBPBESRZSA-N 286.335 0.498 30 50 CCEA Cn1cc(O[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2O)cn1 599113996 HIQVDOFDCACLEU-CHWSQXEVSA-N 285.307 0.315 30 50 CCEA O=C(Cc1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O 156842 JUEAHIVORWVODA-UHFFFAOYSA-N 278.220 0.745 30 50 CCEA in-vitro C[C@@H](O)c1cn(C2CN(c3ccnc(C#N)c3)C2)nn1 912036405 INNYNDUACCHOJG-SECBINFHSA-N 270.296 0.659 30 50 CCEA CN1C(=O)[C@@H]2CN(c3ccncc3C#N)CCN2C1=O 373450323 XMDOGJGUCWPRPI-NSHDSACASA-N 271.280 0.036 30 50 CCEA CCC#CCn1ncc(N2CCCN(C)CC2)cc1=O 95500779 AAGYVKQAZUUKAW-UHFFFAOYSA-N 274.368 0.799 30 50 CCEA C[C@@H](O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 254827991 DCIGSIDBQJGGKW-RXMQYKEDSA-N 298.211 0.736 30 50 CCEA N#CCCCCS(=O)(=O)N1CC2(CCC2)[C@H]1C(=O)O 596034612 LUDRTIASIBLTSQ-SNVBAGLBSA-N 286.353 0.949 30 50 CCEA CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)[nH]n1 206064343 JNESQBVKELBKJY-UHFFFAOYSA-N 266.106 0.886 30 50 CCEA CN1CCO[C@H]2CCN(C(=O)c3cc(C#N)cn3C)C[C@H]21 225434555 BSGKVNDMVXKDLY-KGLIPLIRSA-N 288.351 0.442 30 50 CCEA Cc1n[nH]c(C)c1CC(=O)N1CCN(C2CC2)[C@H](C#N)C1 369220581 TXBOSVZEPVOJPF-CYBMUJFWSA-N 287.367 0.768 30 50 CCEA C=CCN1C[C@H](C(=O)NC2(C(=O)O)CCCC2)CC1=O 426411571 VJFLRKYTAZFQMO-SNVBAGLBSA-N 280.324 0.535 30 50 CCEA C[C@@H]1C[C@H](N2CCOCC2)CN1c1cc[nH]c(=N)c1C#N 1875286716 BYCQRRIPJRQXBX-NEPJUHHUSA-N 287.367 0.665 30 50 CCEA N#Cc1ccc(N2CC[C@@H]3OCc4cnnn4[C@@H]3C2)nc1 1076107638 IFSBOQSOEUWWHZ-OLZOCXBDSA-N 282.307 0.895 30 50 CCEA Cc1c[nH]ccc1=NCCNc1ncc(C#N)c(N)n1 1506404406 HNPYTITWOMWZMG-UHFFFAOYSA-N 269.312 0.580 30 50 CCEA CC#CC(=O)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 801274284 JNVSHDVRUXABGX-IPCFNKSQSA-N 257.333 0.635 30 50 CCEA COCCN(CCC#N)S(=O)(=O)N(C)[C@H](C)CC#N 225707377 WJPAVPIIRURXPJ-LLVKDONJSA-N 288.373 0.327 30 50 CCEA COC[C@H]1CN(c2cnc(C#N)cn2)CC(C)(C)O1 285254725 ZGSGZKVRYQOYDF-LLVKDONJSA-N 262.313 0.978 30 50 CCEA CO[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1OC 234906130 QTQATRBZXBPRDU-CHWSQXEVSA-N 296.348 0.593 30 50 CCEA Cc1nc(N2CC(S(N)(=O)=O)C2)c(Cl)cc1C#N 591198391 RNKXQTOUPRODEY-UHFFFAOYSA-N 286.744 0.392 30 50 CCEA C=CCNC(=S)N(CC=C)[C@@H]1CCS(=O)(=O)C1 4304877 AXBQBYBLDDVGSJ-SNVBAGLBSA-N 274.411 0.722 30 50 CCEA CO[C@H]1C[C@@H](CN(C)C(=O)c2c[nH]c(C#N)c2)N(C)C1 284772277 PTDWCTBKHSOXRG-STQMWFEESA-N 276.340 0.677 30 50 CCEA C=C1COC[C@H]1NC(=O)c1cc(O)nc(C2CC2)n1 1875296080 XXUBRHOAHRIQNA-SNVBAGLBSA-N 261.281 0.744 30 50 CCEA C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)N(CC#N)C1CC1)C2 1875368989 UXCZRMVBPULFOM-WCQYABFASA-N 297.380 0.458 30 50 CCEA CC(=O)N1CCO[C@H]2CCN(c3ncccc3C#N)C[C@H]21 886036499 BDTKNXHVPXDZQG-KGLIPLIRSA-N 286.335 0.779 30 50 CCEA Cc1cc(C#N)nc(N2CCN(CCO)C[C@H]2C)n1 574604022 AVYDTDUKDDKFQN-LLVKDONJSA-N 261.329 0.160 30 50 CCEA CC1=CC(=O)/C(=C/NC(=S)C(N)=S)C(=O)O1 17221845 ZUJVDIYXYNOYSE-HYXAFXHYSA-N 256.308 0.103 30 50 CCEA CN(C)C(=O)C[C@@]1(O)CCCN(c2cncc(C#N)n2)C1 591617619 FZDKAMOTLWXUHC-AWEZNQCLSA-N 289.339 0.158 30 50 CCEA N#Cc1cccc(CN2CCn3nc([C@@H](O)CO)cc3C2)c1 217445907 MCKLIJBITGPDSQ-INIZCTEOSA-N 298.346 0.796 30 50 CCEA O=C(NCC#C[C@H]1CCCCO1)c1cnn2c1OCCC2 891117506 VSBXRRMYGAQUGM-GFCCVEGCSA-N 289.335 0.968 30 50 CCEA CCOC(=O)CC[C@](C#N)(NC(C)=O)C(=O)OCC 2518840 DRGJGFDEHHXQLR-GFCCVEGCSA-N 270.285 0.291 30 50 CCEA CN(C)C[C@@H]1COCCN(c2nccnc2C#N)C1 670469766 HDLOGUCJGLHKQD-NSHDSACASA-N 261.329 0.363 30 50 CCEA N#Cc1c[nH]c(N2CCN(C(=O)C3CCC3)CC2)nc1=N 670452565 HBGBNCKZSXEVIV-UHFFFAOYSA-N 286.339 0.210 30 50 CCEA N#CC1(CNC(=O)CNC(=O)c2ccc3n[nH]cc3c2)CC1 1875261937 PUFWRJULKQTOIC-UHFFFAOYSA-N 297.318 0.713 30 50 CCEA CN(C)C(=O)C[C@]1(O)CCCN(Cc2ccc(C#N)o2)C1 591632077 SUTSKZVSCUVXQL-OAHLLOKOSA-N 291.351 0.956 30 50 CCEA CN1C(=O)N[C@@H]2CN(c3nc4ccccn4c3C#N)CC[C@@H]21 284624844 SBIOTERGVRIYIA-MNOVXSKESA-N 296.334 0.808 30 50 CCEA Cn1ccnc1CN1CCCn2nc(C#N)cc2C1 670436330 ALJFYOUSVLREKL-UHFFFAOYSA-N 256.313 0.894 30 50 CCEA CC#CCNC(=O)[C@H]1CC[C@@H](C(N)=O)N1Cc1ccccc1 888095291 OMMYLOYXHUXJOJ-LSDHHAIUSA-N 299.374 0.644 30 50 CCEA CC1(C)OB(c2ccc(C[C@H](N)C(=O)O)cc2)OC1(C)C 169810411 IEWINWZBOPBDCU-LBPRGKRZSA-N 291.156 0.940 30 50 CCEA in-vitro C/N=C(/NC)NCc1cccc(S(C)(=O)=O)c1 849037081 NFVCIDUETOBPGN-UHFFFAOYSA-N 255.343 0.385 30 50 CCEA N#Cc1ccccc1CS(=O)(=O)N1CCOCC1 7715518 VSAFVUSNAFIZRU-UHFFFAOYSA-N 266.322 0.720 30 50 CCEA CN1CC(=O)OB(c2cc3ccccc3s2)OC(=O)C1 170167057 ZIWFOWOEKHRKPY-UHFFFAOYSA-N 289.121 0.628 30 50 CCEA CC#CCN1C[C@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 257365898 ARSDMNRBUCZIJR-ZFWWWQNUSA-N 263.385 0.494 30 50 CCEA C=CCC(O)(CC=C)CNC(=O)c1cnc(O)nc1O 820449631 NBLSIQJXOWQZGQ-UHFFFAOYSA-N 279.296 0.501 30 50 CCEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(O)c2)NC1=O 1198799 ZBDUMDXWAZGQTE-UWZPUTRXSA-N 293.304 0.788 30 50 CCEA CC(C)Oc1ccc(S(=O)(=O)C/C(N)=N/O)cc1 4290639 BDEFHQNXGKXVRL-UHFFFAOYSA-N 272.326 0.994 30 50 CCEA COCC#CCN1CCC[C@]2(CC1)CNC(=O)N2 2325804135 WUOGLBJNOIVBNN-ZDUSSCGKSA-N 251.330 0.174 30 50 CCEA O=c1cnnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1 9109600 MIBAPCWOSRZJMJ-VZUCSPMQSA-N 260.213 0.519 30 50 CCEA CN(C)C(=O)C[C@]1(O)CCCN(c2nccnc2C#N)C1 591617665 HJJCSGWXXNEVRJ-CQSZACIVSA-N 289.339 0.158 30 50 CCEA O/C(=N/CCc1cnccn1)N1CCC[C@H](O)C1 329353562 FDLJIDVXQUDGLH-NSHDSACASA-N 250.302 0.390 30 50 CCEA Cc1nsc(NC(=O)CCS(C)(=O)=O)c1C#N 330468772 YRLJUNZSHWKHJS-UHFFFAOYSA-N 273.339 0.696 30 50 CCEA CC#CCN1CCC[C@](O)(C(=O)N2CCCC2)C1 334397563 LGEJBPIMASSFGW-CQSZACIVSA-N 250.342 0.459 30 50 CCEA CCCCB1O[C@@H](C(=O)N(C)C)[C@H](C(=O)N(C)C)O1 169810357 AFQWQRBBIZKYTE-NXEZZACHSA-N 270.138 0.235 30 50 CCEA in-vitro O=S1(=O)CCCC[C@@H]1C/N=C(/O)N1CCOCC1 329626335 GQVBOWSORQKBPG-SNVBAGLBSA-N 276.358 0.200 30 50 CCEA Cc1cc(=N/C(O)=N/CCN2CCOC(C)(C)C2)[nH]n1C 331258145 FCCLPWSWOKEMKO-UHFFFAOYSA-N 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254.293 0.966 30 50 CCEA C#CCOc1ccc(NC(=O)C[C@@H](O)CN(C)C)cc1 1615586757 OTJABLSTMUJWDR-CYBMUJFWSA-N 276.336 0.950 30 50 CCEA C=CCNC(=S)NNC(=S)N1CCCCC1 5495002 HVRLRDFPQMPWLH-UHFFFAOYSA-N 258.416 0.912 30 50 CCEA C[C@H](CNC(=O)NCCn1cnc(C#N)n1)c1ccncc1 588155010 YZSRPAKSWQHUHJ-LLVKDONJSA-N 299.338 0.648 30 50 CCEA C=CCN1C(=S)N[C@@]2(O)c3ccccc3C(=O)[C@]12O 84999 FSDLGUOYSZNNEO-CHWSQXEVSA-N 276.317 0.093 30 50 CCEA C=CCNc1nc(NCCO)nc(N2CCCC2)n1 2818084 XPCGTGLUYKYDKX-UHFFFAOYSA-N 264.333 0.474 30 50 CCEA C[C@H]1C(=O)NCCN1C(=O)c1ccc(F)c(C#N)c1 225750550 OOTHHBQGMSXAOO-QMMMGPOBSA-N 261.256 0.658 30 50 CCEA N#Cc1cccnc1N1CCN(C(=O)[C@H]2CCOC2)CC1 66897084 NFHJRSQHHNVDJH-ZDUSSCGKSA-N 286.335 0.638 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N(C)CC(=O)O 230274680 TXXCDPPPFHJGMH-UHFFFAOYSA-N 268.294 0.572 30 50 CCEA C=CCNC(=O)[C@@H](C)N(C)CCCn1cccn1 244773967 PJMWDYDNIGNYPE-GFCCVEGCSA-N 250.346 0.896 30 50 CCEA COC(=O)[C@H]1C[C@@H](O)CN1Cc1cc(C#N)cs1 170607707 RHGWPPMJUMVDON-MWLCHTKSSA-N 266.322 0.728 30 50 CCEA CCNC(=S)N/N=C/c1ccc(OCC(=O)O)cc1 2521701 SVGNNTMNEKYBRM-VGOFMYFVSA-N 281.337 0.968 30 50 CCEA CC(C)(C)OC(=O)N1CC(=O)N2CCOC[C@]2(C=O)C1 1857785725 MHXPJMZHADSHPD-CYBMUJFWSA-N 284.312 0.034 30 50 CCEA CO[C@H]1C[C@@H](CO)N(CC(=O)NC2(C#N)CCCCC2)C1 313838544 FMYNJEYJYPTGFL-STQMWFEESA-N 295.383 0.411 30 50 CCEA CN1CCO[C@@H]2CN(C(=O)c3cc(C#N)ccn3)C[C@@H]21 329517701 DUZLIPKNTWFHTE-QWHCGFSZSA-N 272.308 0.108 30 50 CCEA N#Cc1ccc(F)c(CN2CC[C@@](O)(c3c[nH]nn3)C2)c1 285005799 ZXLFPLOGHZPZQJ-AWEZNQCLSA-N 287.298 0.909 30 50 CCEA COc1ccc(N2C[C@H](/C(N)=N/O)CC2=O)cc1OC 221634331 HSTQNIOKBZGMRK-MRVPVSSYSA-N 279.296 0.803 30 50 CCEA COc1ccc(NC(=O)NCCNC(C)=O)cc1C#N 95500773 SQHWCXCKMJLZFI-UHFFFAOYSA-N 276.296 0.824 30 50 CCEA N#Cc1ccc(N2CCC(N3CCC[C@@H]3C(N)=O)CC2)nc1 301835062 WDHQVXVZHFCJCH-CQSZACIVSA-N 299.378 0.872 30 50 CCEA Cc1cc(C)c(C#N)c(N2CCN3CCN(C)C(=O)[C@H]3C2)n1 230147756 KHKDISTUUDNNTQ-CQSZACIVSA-N 299.378 0.533 30 50 CCEA Nc1nnnn1/N=C/C=C/c1cccc([N+](=O)[O-])c1 5008727 VFZBLCSLDGVQJK-MMVJQRGCSA-N 259.229 0.711 30 50 CCEA C#CC/N=C(/O)N1CC[C@H](N2CCN(C)CC2)[C@H](C)C1 328586701 LXQHDOBPGBVFMZ-KGLIPLIRSA-N 278.400 0.491 30 50 CCEA Cc1c([C@H]2OCC[C@@H]2N=c2ccc(C#N)n[nH]2)cnn1C 328615104 XQFQFGPTOAWJSX-GXTWGEPZSA-N 284.323 0.754 30 50 CCEA CCN1CCN(C[C@@H](C)CN=C(NC)NC)CC1 253415439 CTBCQAPJQPPSOX-LBPRGKRZSA-N 255.410 0.055 30 50 CCEA Cn1ccnc1C1(O)CN(c2ccc(C#N)cc2[N+](=O)[O-])C1 952883351 KZMYACXWHFNXQH-UHFFFAOYSA-N 299.290 0.908 30 50 CCEA COc1nn(C)cc1CNC(=O)c1coc(C#N)c1 890021452 LUTKECYTQAANGA-UHFFFAOYSA-N 260.253 0.823 30 50 CCEA N#Cc1cc([N+](=O)[O-])c2sc(C(N)=O)[n+]([O-])c2c1 35212821 FKRBAXZAJBBIAJ-UHFFFAOYSA-N 264.222 0.413 30 50 CCEA in-vitro N#Cc1ccc(C(=O)N2CCOC[C@@H](CO)C2)cn1 77541308 PGEWNGMYQMKKFC-SNVBAGLBSA-N 261.281 0.034 30 50 CCEA CC[C@H](CO)N/C=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 954193949 LROUTNNHRFNVJD-CBAREYPASA-N 297.351 0.588 30 50 CCEA COCCS(=O)(=O)NC(=O)/C=C/c1ccccc1C#N 170625433 CRGNUVORZKYTOU-VOTSOKGWSA-N 294.332 0.664 30 50 CCEA C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CCOC)C1 14950612 PLUJHOJBGIJVFT-ZDUSSCGKSA-N 278.352 0.519 30 50 CCEA C=CCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1 22230396 FPTCGPFQXAFGSR-UHFFFAOYSA-N 298.364 0.763 30 50 CCEA N#Cc1c[nH]c(C(=O)NC2(c3nnc[nH]3)CCC2)c1 276481580 LPDFHQNBXKJYDV-UHFFFAOYSA-N 256.269 0.814 30 50 CCEA CN1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@@H]2C1 551938061 AXNQQWKLJLFUDN-KGLIPLIRSA-N 286.335 0.498 30 50 CCEA O=C(NCCCN1CCOCC1)c1ccc(/C=N/O)nc1 19720116 XMUMECUSHCYLKI-GZTJUZNOSA-N 292.339 0.342 30 50 CCEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCO)cc1 81831 TUUBMMUMEPUUHW-ZDUSSCGKSA-N 291.303 0.972 30 50 CCEA Cc1ncc(/C(O)=N/C[C@@]2(O)CCOC2)c(C)n1 330592331 OVWFSWMIVSNWAA-LBPRGKRZSA-N 251.286 0.549 30 50 CCEA N#Cc1cccc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)n1 299785931 OSVNVFVQIVOOBL-STQMWFEESA-N 282.307 0.895 30 50 CCEA N#Cc1c[nH]ccc1=NC(=O)Cc1cccc(C(N)=O)c1 1875359028 RHMBPIASKKIVME-UHFFFAOYSA-N 280.287 0.655 30 50 CCEA N#CCc1cccc(C(=O)N2CCOC[C@H]2C(=O)O)c1 268966355 DBRGPKDOCZKLHV-LBPRGKRZSA-N 274.276 0.678 30 50 CCEA C#C[C@@H](NC(=O)c1cnc2n1CCOC2)[C@H]1CCCO1 583652087 YEYRNJURRCPBAB-ZYHUDNBSSA-N 275.308 0.324 30 50 CCEA Cc1ccc(C#N)c(N2CCC[C@](O)(Cn3ccnn3)C2)n1 284414950 DGWVBHFLQPEOSK-OAHLLOKOSA-N 298.350 0.885 30 50 CCEA C#CCCC1(CCC(=O)N2CCCN(CCO)CC2)N=N1 952882520 RZUJSJMDMFEORI-UHFFFAOYSA-N 292.383 0.869 30 50 CCEA N#Cc1cncc(S(=O)(=O)N[C@H]2CCO[C@@H]2C2CC2)c1 312660923 KNPKFYRTTRDJEK-QWHCGFSZSA-N 293.348 0.799 30 50 CCEA C=CC[C@]1(CO)CCCN(CCN2CCOCC2)C1 92046368 XZUHRXJPCUGPCF-HNNXBMFYSA-N 268.401 0.969 30 50 CCEA CCc1nc(C#N)cc(N2CCC[C@@H]2CS(C)(=O)=O)n1 585098954 VXGNPSWMQIJZQW-LLVKDONJSA-N 294.380 0.924 30 50 CCEA CC(C)[C@H](NC(=O)Nc1ccc(C#N)nc1)C(N)=O 95529598 CGNDESRZRFOZPT-JTQLQIEISA-N 261.285 0.585 30 50 CCEA COC(=O)/C=C/CNC(=O)COc1cccc(C#N)c1 1875333428 UIGIDADKJZTSPJ-ZZXKWVIFSA-N 274.276 0.782 30 50 CCEA C=CC[C@@]1(C(=O)N2CCN(C[C@@H](O)CC)CC2)CCCN1 888095948 FYDCHVCLPYQLTF-HOCLYGCPSA-N 295.427 0.600 30 50 CCEA N#Cc1ccc(N2CC[C@H](CN3CCOCC3)C2)nc1N 583574799 JTAYWANFNGPHSE-GFCCVEGCSA-N 287.367 0.694 30 50 CCEA CC(C)CN1CCN(c2nc(=N)c(C#N)c[nH]2)[C@H](C)C1=O 1529173099 MHVPWMDGFNLKMS-SNVBAGLBSA-N 288.355 0.454 30 50 CCEA C=CCn1c(=S)[nH]c2c1c(=O)n(C)c(=O)n2C 5730884 JCBSZBGKGRAJAC-UHFFFAOYSA-N 252.299 0.282 30 50 CCEA biogenic COC[C@H]1CN(/C(O)=N/Cc2ncn(C)n2)CC(C)(C)O1 329162706 FYXYLYJOVMLRIA-SNVBAGLBSA-N 297.359 0.355 30 50 CCEA C[C@H]1CNCCN1S(=O)(=O)c1ccc(C#N)cc1F 237632957 JBFANVJXDIWJGV-VIFPVBQESA-N 283.328 0.680 30 50 CCEA C=CC(=O)N(C)CC(=O)N1CCn2c(C#N)ccc2[C@@H]1C 1875380520 RKTFETBJQUAPFS-NSHDSACASA-N 286.335 0.907 30 50 CCEA C=CCNC(=O)CN1CCC(Cc2cc[nH]n2)CC1 1775985442 DRGUWMWEYMVYLL-UHFFFAOYSA-N 262.357 0.966 30 50 CCEA CC1(C)OB(c2ccc3[nH]c(=O)[nH]c(=O)c3c2)OC1(C)C 204750258 VNLGAKICECZNEW-UHFFFAOYSA-N 288.112 0.516 30 50 CCEA CC#CC(=O)NC[C@H](O)Cn1ccc2ccccc2c1=O 1875379441 QKLJNNBEHLGUDW-ZDUSSCGKSA-N 284.315 0.502 30 50 CCEA C=CCNC(=O)CCN1CCC(c2nc(C)n[nH]2)CC1 244678651 IHOKKHKFYALHFF-UHFFFAOYSA-N 277.372 0.985 30 50 CCEA C=C1CON(C(=O)CCNC(=O)c2ncccc2O)C1 1875295898 URKMYWVIZDEZOJ-UHFFFAOYSA-N 277.280 0.237 30 50 CCEA N#Cc1cc(CNS(=O)(=O)N2C[C@H]3CC[C@H]2C3)ccn1 1424912619 MNWSVUIVCIRZRI-AAEUAGOBSA-N 292.364 0.772 30 50 CCEA Cc1nn(C)c(-n2cccn2)c1C(=O)N1CC(C#N)C1 590482321 KAIJLGMXPQKNLB-UHFFFAOYSA-N 270.296 0.510 30 50 CCEA C[C@H]1CN(C(=O)NCCC#N)C[C@]2(CCOC2)O1 390833342 GIGKTMLJILFNGN-JQWIXIFHSA-N 253.302 0.489 30 50 CCEA Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O 558949543 OALFGYLZNBFRHB-UHFFFAOYSA-N 258.228 0.023 30 50 CCEA N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)cn1 267431339 WTBBDDVWVQOIGE-AWEZNQCLSA-N 286.335 0.781 30 50 CCEA N#Cc1ccc(CCC(=O)N2CCOC[C@@H]2C(N)=O)cc1 180188535 NUEQJTJYMFGYOY-CYBMUJFWSA-N 287.319 0.204 30 50 CCEA Cc1cc(C)n(CCNC(=O)c2cc(C#N)cn2C)c(=O)n1 670465170 NPMSQAGXDBGRLU-UHFFFAOYSA-N 299.334 0.500 30 50 CCEA NC(=O)c1cccc(CN=C2NC[C@H]3CCCN23)c1 1875280623 CKDZJHCWIGPMBR-GFCCVEGCSA-N 258.325 0.709 30 50 CCEA N#Cc1ccc(N[C@H]2C[C@@H](O)[C@@H]2n2cccn2)cn1 596301387 BMQGDPKEGJAGIZ-YNEHKIRRSA-N 255.281 0.936 30 50 CCEA O=[N+]([O-])c1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)s1 19318879 TUGWKHAXNYXSSS-QLKAYGNNSA-N 293.352 0.633 30 50 CCEA C=CCN1C[C@@H](C(=O)Nc2cc(OC)ncn2)CC1=O 1875242926 IJPHOGDZZPXRFN-VIFPVBQESA-N 276.296 0.458 30 50 CCEA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1CC[C@H]2[C@H]2O[C@H]2C1 101138892 AWFHSDMHXODJBK-ZDEQEGDKSA-N 285.303 0.848 30 50 CCEA N#Cc1[nH]c(=NCCCN2CCNC(=O)C2)sc1Cl 521398522 LURJSUNTRCZTMA-UHFFFAOYSA-N 299.787 0.324 30 50 CCEA C=CCn1cc(CN2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)c(C)n1 72152095 GUVNKBMAGDHJIS-XRGAULLZSA-N 291.395 0.941 30 50 CCEA CCCN1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](O)C1 97394435 ITVGAJLNBKNIRM-LBPRGKRZSA-N 276.340 0.415 30 50 CCEA CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 245313055 ZGJWMJXBHJGRGM-OAZKFUHUSA-N 290.410 0.759 30 50 CCEA N#C[C@]1(C(N)=O)[C@@H](c2ccccc2Cl)[C@@]1(C#N)C(N)=O 245254857 CQAZTUMKWQMSMX-CGJHYDBRSA-N 288.694 0.428 30 50 CCEA Cc1cc(C(=O)N[C@H](C#N)C(N)=O)c2ccccc2n1 1150674967 IJZBNNDKRRCBNK-GFCCVEGCSA-N 268.276 0.651 30 50 CCEA C[C@@H]1C[C@@H](N2CCOCC2)CN1c1cc[nH]c(=N)c1C#N 1875286719 BYCQRRIPJRQXBX-VXGBXAGGSA-N 287.367 0.665 30 50 CCEA CCN(CC)C(=O)CSc1ncc(C#N)c(N)n1 7045875 LQEWFLKRZMIBJT-UHFFFAOYSA-N 265.342 0.891 30 50 CCEA CC1(C)CN(/C(O)=N/CCN2CCN=C(O)C2)CC[C@H]1O 329508890 BIRRJDCUKINGAJ-LLVKDONJSA-N 298.387 0.265 30 50 CCEA C[C@H]1COCCN1CC/N=C(/O)c1ccc(=O)n(C)c1 330618721 HPOHIFQXJSZROW-NSHDSACASA-N 279.340 0.411 30 50 CCEA Cc1cnc(N2CCN(C(=O)[C@@H]3CO3)CC2)s1 1875372988 RBBIBAJTPMAMAS-VIFPVBQESA-N 253.327 0.499 30 50 CCEA C#CCN(C)S(=O)(=O)Cc1ccccc1[N+](=O)[O-] 164858217 NXJRRIGPQBCVGT-UHFFFAOYSA-N 268.294 0.990 30 50 CCEA C=C[C@H](C)NC(=S)NNC(=S)N[C@@H](C)C=C 5671427 SJFMOXFDEIWHHW-YUMQZZPRSA-N 258.416 0.979 30 50 CCEA C/C(O)=N/[C@H](C(=O)N=c1ccn([C@@H]2CCNC2)[nH]1)C(C)C 328614298 AFUVQOXHINUGDB-YPMHNXCESA-N 293.371 0.779 30 50 CCEA C#CCN(C)C/C=C/C(=O)N(C)[C@H]1CCCCNC1=O 1875387455 IWUXYZXVOHUXRS-XOVSCCBYSA-N 277.368 0.235 30 50 CCEA N#Cc1ccc2nc(NC(=O)[C@@H]3CC[C@H]3C(N)=O)[nH]c2c1 1364310368 PSJWYFWPKPOIKT-RKDXNWHRSA-N 283.291 0.885 30 50 CCEA O=C1NC(=S)N=C(O)/C1=N/Nc1ccccc1C(=O)O 2421019 XRPUXSYIEGGTPH-UHFFFAOYSA-N 292.276 0.524 30 50 CCEA N#Cc1cccc(CN2C[C@H]3[C@H](C2)C3(CO)CO)c1 1772710100 MENSMPAOSDLHHR-KBPBESRZSA-N 258.321 0.591 30 50 CCEA Cc1c(CN2CCC3(CC2)[C@@H](O)C[C@H]3O)cc(C#N)n1C 91665007 PBXRCVCBVNUYOV-GASCZTMLSA-N 289.379 0.913 30 50 CCEA C=C/C(O)=N/[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1 328596834 AOXBRABXEAPRCF-MWLCHTKSSA-N 259.327 0.865 30 50 CCEA N#CCSCC(=O)N[C@@H]1CN(c2ccc(F)cc2)C1=O 242302444 YSRIMZJJJFCXNB-LLVKDONJSA-N 293.323 0.914 30 50 CCEA N#CCc1cccc(C(=O)N2CCOC[C@@H]2C(=O)O)c1 268966350 DBRGPKDOCZKLHV-GFCCVEGCSA-N 274.276 0.678 30 50 CCEA CN(O)C(=O)CNC(=O)COc1ccc(F)cc1 1875278663 SHCAEYWIRWIGOA-UHFFFAOYSA-N 256.233 0.168 30 50 CCEA C#CCCNC(=O)[C@@H]1[C@@H](C2CC2)CCN1C(=O)C=C 1875389091 BKIAPLNDHPYJDB-OCCSQVGLSA-N 260.337 0.939 30 50 CCEA C=CCOC[C@@H](O)CN1CCN(C(=O)OCC)CC1 20725848 DJJFYZYMFJILBT-LBPRGKRZSA-N 272.345 0.324 30 50 CCEA C=CCN1C[C@@H](C(=O)NCC2(CO)CCCC2)CC1=O 534664649 PJCAUUPKJPTDKN-LBPRGKRZSA-N 280.368 0.690 30 50 CCEA N#Cc1cc2n(n1)CCN(CC(=O)N1CCCCC1)C2 670461414 LVIMTKSKQSADBK-UHFFFAOYSA-N 273.340 0.583 30 50 CCEA O=C(N[C@@H]1CC(=O)N(c2c(F)cccc2F)C1)[C@@H]1CO1 1875372276 BHSACTZKOHAZPX-XCBNKYQSSA-N 282.246 0.585 30 50 CCEA C=C(CN1CCN(Cc2ccnn2C)CC1)C(=O)O 2325851589 CXLKMZIZQWZFEA-UHFFFAOYSA-N 264.329 0.179 30 50 CCEA C=CCC[C@H](O)CN1CCC[C@H]1C(=O)N1CCOCC1 252511051 DNHFBLBUBIXQQS-KBPBESRZSA-N 282.384 0.637 30 50 CCEA Cn1c(N)c(/C=N/Nc2ccccc2)c(=O)n(C)c1=O 5669932 UAAAKQZNOOGLQY-OVCLIPMQSA-N 273.296 0.112 30 50 CCEA CS(=O)(=O)N1CC[C@@H](C/N=C(/O)c2ccoc2)C1 330420609 RBAQBVDYNCZGDW-VIFPVBQESA-N 272.326 0.866 30 50 CCEA C=CCn1nc(C)c(C(=O)NC[C@@H]2CCNC[C@H]2O)c1C 534642884 NHVJBEBUYGJHSY-QWHCGFSZSA-N 292.383 0.386 30 50 CCEA C#C[C@](C)(CC)NC(=O)Cn1cc([N+](=O)[O-])cn1 408524127 YEPBQLMJCOOSDJ-LLVKDONJSA-N 250.258 0.709 30 50 CCEA C=CC[C@]1(CO)CCCN(S(=O)(=O)N2CCCC2)C1 91305145 FBOSXSCMYIDFGP-ZDUSSCGKSA-N 288.413 0.978 30 50 CCEA C#C[C@@H](CO)NC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 491387864 ZCYBUCVKUHHLSM-VHSXEESVSA-N 268.313 0.106 30 50 CCEA C[C@@H]1COCCN1CC/N=C(/O)c1ccnc(O)c1 330513706 GRNDHVCXJVNPNH-SNVBAGLBSA-N 265.313 0.813 30 50 CCEA CN/C(=N\C1CN(C(=O)OC)C1)NCc1ccco1 178995954 NYBNVPXVSQWKBX-UHFFFAOYSA-N 266.301 0.395 30 50 CCEA COc1c2c(cc3c1[C@@H]1NC(=O)C[N@+]1(C)CC3)OCO2 248022193 JTURUSTVYMXNEN-ZBFHGGJFSA-O 277.300 0.555 30 50 CCEA biogenic C=CC[C@H](C(=O)N[C@@H]1CC(=O)NC1=O)c1ccccc1 1776000016 DKERLIIROURAIX-NWDGAFQWSA-N 272.304 0.878 30 50 CCEA C[C@@H]1CN(C(=O)c2cc(C#N)cn2C)CCS1(=O)=O 408239594 ZEUDRZUEMHNAIZ-SECBINFHSA-N 281.337 0.156 30 50 CCEA CN(CCC#N)C(=O)CCN1C[C@@H](F)C[C@H]1CO 330586181 WLMSONQFTCDCIQ-QWRGUYRKSA-N 257.309 0.153 30 50 CCEA C=CCN(C(=O)c1cc[nH]c1)[C@@H]1CCS(=O)(=O)C1 330471160 NFFLCBIKALQGCA-LLVKDONJSA-N 268.338 0.830 30 50 CCEA CC(=O)Nc1ncc(S(=O)(=O)N(C)[C@@H](C)C#N)s1 1260705676 VXEUGQRULPMOGK-LURJTMIESA-N 288.354 0.634 30 50 CCEA COc1ccc(N2C(=O)C[C@H](NCC#N)C2=O)cc1 19770941 WMJPVVICYJWRKE-NSHDSACASA-N 259.265 0.440 30 50 CCEA Cc1nnc(N/N=C/c2ccc(C(=O)O)cc2)[nH]c1=O 3903008 FPXQCTJEJKVIKI-AWNIVKPZSA-N 273.252 0.618 30 50 CCEA C[C@]1(/C(O)=N/C[C@H]2CS(=O)(=O)CCO2)CCCO1 329029007 AMRYOBWXMYXNDF-GXSJLCMTSA-N 277.342 0.326 30 50 CCEA C[C@@H](C#N)C(=O)N1CCCN(c2cccnn2)CC1 331510942 KVMMYWTXLIATMX-NSHDSACASA-N 259.313 0.675 30 50 CCEA CC(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12 336595499 VODXZCBKDUIPLH-IINYFYTJSA-N 255.277 0.878 30 50 CCEA CC1(C)OB(c2cnn(CCC(N)=O)c2)OC1(C)C 169745743 POZMTDBIARATTJ-UHFFFAOYSA-N 265.122 0.058 30 50 CCEA in-vitro C#CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 2985836 NNAFETSZPHQTIV-UHFFFAOYSA-N 286.312 0.613 30 50 CCEA COC(=O)[C@H](CC#N)NC(=O)OBr 3136396 ALLNSKPLLAROMH-BYPYZUCNSA-N 251.036 0.478 30 50 CCEA NC[C@H]1CN(Cc2cc(C#CCO)cs2)CCO1 67946808 KIYHADUXHOPGRV-LBPRGKRZSA-N 266.366 0.251 30 50 CCEA C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C 65396545 UDSLXYINTQXUPM-SNVBAGLBSA-N 267.329 0.694 30 50 CCEA C#CCn1cc([N+](=O)[O-])s/c1=N\C(=O)NCC 71771580 GFMKTFOCJCWJEM-LUAWRHEFSA-N 254.271 0.721 30 50 CCEA Cn1cc(C#N)cc1C(=O)NCc1csc(N)n1 670438904 NKAJWRNNVLFDTF-UHFFFAOYSA-N 261.310 0.865 30 50 CCEA C=CCCCN1CC(=O)N(CC[S@](C)=O)C1=O 1875307992 ONRYZLQFFYEJHW-KRWDZBQOSA-N 258.343 0.595 30 50 CCEA CN(C)C(=O)C[C@]1(O)CCCN(c2cccc(C#N)n2)C1 591617673 HMIPXGLVEMPISP-OAHLLOKOSA-N 288.351 0.763 30 50 CCEA CC1(C)CCCN(CC(=O)N2CCOCC2)[C@H]1C#N 444718773 PLTLQCRTMWTNFX-LBPRGKRZSA-N 265.357 0.859 30 50 CCEA COc1ccccc1/C=C1/C(=O)NC(=O)N/C1=N\N 25559199 YTXQPISFTOYXBB-SOFGYWHQSA-N 260.253 0.190 30 50 CCEA C[C@@H](O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1 170028902 NMQGFBNAKPAMKE-SECBINFHSA-N 252.123 0.563 30 50 CCEA CN1CCN2CCN(C(=O)c3ccccc3C#N)C[C@@H]2C1 222740339 BICPEVFAVRWPLF-AWEZNQCLSA-N 284.363 0.630 30 50 CCEA C#CCCC1(CCC(=O)N[C@@H](C(=O)O)[C@@H]2CCOC2)N=N1 952880619 CNCZLDKILHIEGV-ZYHUDNBSSA-N 293.323 0.948 30 50 CCEA C#CCOCCOC(=O)N1CCCC[C@@H]1Cc1nn[nH]n1 1776005150 CIKYGTPIIBFEJB-LLVKDONJSA-N 293.327 0.383 30 50 CCEA COc1c(C#N)ccc(=O)n1Cc1nnc(C)s1 596282886 NAEWEZNQVJGDAS-UHFFFAOYSA-N 262.294 0.937 30 50 CCEA CCOC(=O)C(CC#CCN1CCOCC1)C(=O)OCC 19203189 DGISMQWNHJDZBS-UHFFFAOYSA-N 297.351 0.455 30 50 CCEA COc1cccc(/C=N/NC(=N)c2nonc2N)c1O 2904432 HWKFTMMZUDOVEJ-LHHJGKSTSA-N 276.256 0.315 30 50 CCEA CC#CC(=O)N(C)C[C@H]1CCCN1c1cccnn1 283144447 IZVGQYORUAJGKP-GFCCVEGCSA-N 258.325 0.927 30 50 CCEA COC(=O)c1cc(S(=O)(=O)NCC#N)c(F)cc1C 295361054 RQAFHSSIHUTQRP-UHFFFAOYSA-N 286.284 0.723 30 50 CCEA COc1cc2c(nn1)CCN(CCOCCC#N)C2 952887970 HYXZCXKODDNUJT-UHFFFAOYSA-N 262.313 0.774 30 50 CCEA C=CC[C@]1(C(=O)N2CCN(C[C@@H](O)CC)CC2)CCCN1 888095947 FYDCHVCLPYQLTF-GOEBONIOSA-N 295.427 0.600 30 50 CCEA C#C[C@@H](C)NC(=O)C1=CC(C)C=C(C(=O)N[C@H](C)C#C)O1 408519651 LVDTYOJYDWVEGF-VXGBXAGGSA-N 286.331 0.696 30 50 CCEA C=C(C)CN1CCN(C(=O)C2(O)CCN(C)CC2)CC1 1506429377 UFMUTYMDFBGGPN-UHFFFAOYSA-N 281.400 0.163 30 50 CCEA CCOC(=O)/C(C#N)=N/Nc1cc(C(N)=O)ccc1OC 431814 GGXKJBFYACQBPW-LICLKQGHSA-N 290.279 0.649 30 50 CCEA CC(=O)NC1(C(=O)N2CCO[C@@H](C#N)C2)CCCCCC1 365606987 OKNZAIZNEREWBC-ZDUSSCGKSA-N 293.367 0.966 30 50 CCEA C#CCOCCOCCOCCOCCOCC#C 34124883 FCPHAZIYRMYSTF-UHFFFAOYSA-N 270.325 0.336 30 50 CCEA C=CCn1c(SC[C@H](O)CO)nnc1C1CCNCC1 426478655 FLLNLVWMACTZRS-LLVKDONJSA-N 298.412 0.376 30 50 CCEA C[C@@H]1O[C@]2(O)CCCC[C@H]2[C@@](C#N)(C(N)=O)C1(C#N)C#N 245255930 MNGGQDUHBPABEF-TXFQPVFDSA-N 288.307 0.313 30 50 CCEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccnc2)NC1=O 1143015 XGXYFECPACVPQO-VVESDKHQSA-N 278.293 0.478 30 50 CCEA Cc1cc(=N[C@@H](Cc2cnc[nH]2)C(N)=O)[nH]c(C)c1C#N 2356149728 SXZNVCQKNLEZCL-LBPRGKRZSA-N 284.323 0.224 30 50 CCEA C=CCOc1ccc(CN2C[C@H](N)C[C@H]2C(=O)NC)cc1 67842787 FDTFWSHBIGLOES-HIFRSBDPSA-N 289.379 0.899 30 50 CCEA C=CCNCc1cc(=O)c2cc(C(N)=O)ccc2[nH]1 77427297 PPQOPVTZSBNQAO-UHFFFAOYSA-N 257.293 0.903 30 50 CCEA Cc1[nH]c(CN2C[C@H](O)[C@@H](N3CCCC3)C2)cc1C#N 584888720 WPJGLPLGQJGNGM-GJZGRUSLSA-N 274.368 0.836 30 50 CCEA N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](O)CCCN3C2=O)cc1 192404281 FPJFDLLCDGPHFM-RYUDHWBXSA-N 271.276 0.850 30 50 CCEA N/C(=N\[N+](=O)[O-])N/N=C/c1ccc([N+](=O)[O-])cc1 5344360 MRHMIOZFOCDMGZ-BJMVGYQFSA-N 252.190 0.025 30 50 CCEA C#Cc1ccc(N2CCC(O)(c3ncnn3C)CC2)nc1 2325790783 KYQDXOGZLDDHAU-UHFFFAOYSA-N 283.335 0.679 30 50 CCEA N#Cc1ccc(N2CCC[C@@H]2c2nc(C(N)=O)no2)nc1 328619515 FYLWKEUQAQYRRA-SECBINFHSA-N 284.279 0.777 30 50 CCEA N#C[C@H]1CN(c2nnnn2-c2ccccc2)CCN1C1CC1 363519964 NCTHXFJBTSVNNN-AWEZNQCLSA-N 295.350 0.839 30 50 CCEA N#Cc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)cn1 299789267 YOOWZMZHWCGDJV-KBPBESRZSA-N 286.335 0.546 30 50 CCEA COCCCS(=O)(=O)NC(=O)c1cccc(C#N)c1 130260655 AEFCNADQQPNDHR-UHFFFAOYSA-N 282.321 0.654 30 50 CCEA CC[C@](O)(CCCO)CNc1ncc(C#N)c(N)n1 828747893 ODHDFHQOJTXRAS-LBPRGKRZSA-N 265.317 0.256 30 50 CCEA C[C@H]1CC(=O)N[C@@H](C(=O)NCC#C[C@H]2CCCCO2)C1 891105291 ADLCVIMRPVVASL-JHJVBQTASA-N 278.352 0.590 30 50 CCEA C=CCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O 340873 FEFNRDPXDLIZTH-UHFFFAOYSA-N 264.310 0.188 30 50 CCEA Cc1nc(C(=O)N(C2CC2)[C@@H]2COC[C@H]2O)ccc1C#N 1775999935 YPTAVACLCRZNAP-ZIAGYGMSSA-N 287.319 0.626 30 50 CCEA CCC#CCN1C[C@@H]2CN(C(=O)CSC)C[C@@]2(CO)C1 1772705199 XLCOGKDHLKLABV-UKRRQHHQSA-N 296.436 0.516 30 50 CCEA C[C@H](C#N)C(=O)N1CC(OCc2nc(C3CC3)no2)C1 886097199 SQVNVITWGKONHX-MRVPVSSYSA-N 276.296 0.834 30 50 CCEA CC(C)C[C@H](NC(=O)CC#N)C(=O)N1CC[C@@H](N(C)C)C1 569713132 RRPFRPPKTRHVSK-OLZOCXBDSA-N 294.399 0.593 30 50 CCEA C=CCNS(=O)(=O)c1ccc(C(=O)NCCOC)cc1 16606416 FICYWGBRVYIFIA-UHFFFAOYSA-N 298.364 0.527 30 50 CCEA C=CCN(C(=O)c1cc(C)nn1C)[C@@H]1CCS(=O)(=O)C1 330475387 SQQRTWBETFSPQZ-LLVKDONJSA-N 297.380 0.544 30 50 CCEA C=CCOc1ccccc1CN1C[C@H](N)C[C@H]1C(=O)NC 67821208 YMVPGYAWXNYRHY-KGLIPLIRSA-N 289.379 0.899 30 50 CCEA CN(C)c1noc(C/N=C(/O)Nc2ccnn2C)n1 330562358 JIDMDPUZMYHINV-UHFFFAOYSA-N 265.277 0.395 30 50 CCEA N#Cc1ccc(N2CCN(Cc3cnc[nH]3)C[C@H](O)C2)nc1 97551448 ZZNDJODRZXPALH-AWEZNQCLSA-N 298.350 0.359 30 50 CCEA CC(C)(C)C#CC(=O)N[C@H]1COC[C@H]1Oc1cn[nH]c1 685942090 MYYXZKQXWQLLFK-NWDGAFQWSA-N 277.324 0.722 30 50 CCEA C=C[C@@](C)(O)CC(=O)N1CCc2nnc(OC)cc2C1 952887479 QDZORSPYPWSGIQ-CQSZACIVSA-N 277.324 0.697 30 50 CCEA O=S1(=O)C[C@@H]2N/C(=N/N=C/c3ccccc3)S[C@@H]2C1 13598537 CKWZPRNOZDFSSE-ONIQWDJISA-N 295.389 0.879 30 50 CCEA C#CCCC1(CCC(=O)NC[C@@H]2CN(C)CCN2C)N=N1 952880937 IUTICUBFPREBCD-CYBMUJFWSA-N 291.399 0.704 30 50 CCEA CCn1cc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)cn1 408241877 NHIVJJXMNLMTJV-NSHDSACASA-N 284.341 0.206 30 50 CCEA C#CCn1nc2n(c1=O)C(=O)N(c1ccc(OC)cc1)C2 1547201188 OJQXPUUJMCNYQU-UHFFFAOYSA-N 284.275 0.675 30 50 CCEA CN(CCNCC(F)(F)F)c1ccnc(C#N)n1 1615586731 FNHOWCULKCOJMX-UHFFFAOYSA-N 259.235 0.936 30 50 CCEA O=c1[nH]nc(N/N=C/c2ccccc2Cl)c(=O)[nH]1 4947041 QHIXWPVRNOHHQG-LFYBBSHMSA-N 265.660 0.558 30 50 CCEA OC(=Nc1cnns1)N1CCC(n2cnnc2O)CC1 329072664 ZQOXIQPVIUSCLX-UHFFFAOYSA-N 295.328 0.718 30 50 CCEA C=C[C@H](C)[C@H](NCc1nnnn1C(C)(C)C)C(=O)OC 584908631 KAOKHZCLCHFNOY-ONGXEEELSA-N 281.360 0.881 30 50 CCEA CS(=O)(=O)CC1(Cn2cccc(C#N)c2=O)CC1 331385240 KNLVMSFULMYPOK-UHFFFAOYSA-N 266.322 0.545 30 50 CCEA CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1nc(C)cc(C)c1C#N 596430979 BAQJGJUPYGPYAS-RYUDHWBXSA-N 295.364 0.794 30 50 CCEA N#Cc1cccnc1N1CCC[C@H]1c1nc(C(N)=O)no1 328642267 YJQTXHZZLUZUNM-VIFPVBQESA-N 284.279 0.777 30 50 CCEA C=C(C)Cn1c(N)c(NC(=O)NC(C)C)c(=O)n(C)c1=O 71772914 KMNDEDIHWYIVLH-UHFFFAOYSA-N 295.343 0.235 30 50 CCEA COc1cc(CN2C[C@@H](OC)C[C@H]2C(N)=O)ccc1C#N 284448711 BCCRQJRUZFKYIC-STQMWFEESA-N 289.335 0.641 30 50 CCEA Cc1[nH]c(CN2CCN3C(=O)OC[C@H]3C2)cc1C#N 670446174 GJLITGOILUNSGF-GFCCVEGCSA-N 260.297 0.831 30 50 CCEA COc1nc(N)ccc1B1OC(C)(C)C(C)(C)O1 200685616 FMBQXWIHXUQFNT-UHFFFAOYSA-N 250.107 0.972 30 50 CCEA N#Cc1cncc(N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)n1 1875398542 VICRHCZSDGBQRB-CYZMBNFOSA-N 284.323 0.796 30 50 CCEA CS(=O)(=O)C1CN(c2cccc(F)c2C#N)C1 619745547 DNAAVDUUICDSBB-UHFFFAOYSA-N 254.286 0.931 30 50 CCEA C#C[C@H](NC(=O)N[C@H](C)CCS(C)(=O)=O)C(C)C 225593149 MXLBZGUBPPCKKK-MNOVXSKESA-N 274.386 0.767 30 50 CCEA NC(=O)c1ccc(C/N=C(/O)N2CCOCC2)o1 330770251 UJKFIPNEQMERFT-UHFFFAOYSA-N 253.258 0.125 30 50 CCEA CC(=O)N[C@H](CC#CCNC(=O)OC(C)(C)C)C(=O)O 2560340 VAKUHIGNTRXKOL-SNVBAGLBSA-N 284.312 0.494 30 50 CCEA in-vitro N#Cc1cc2c(=O)n(C[C@H](O)C(F)(F)F)ccc2nc1O 67974919 WSOGRXUCPALDQM-VIFPVBQESA-N 299.208 0.897 30 50 CCEA CCOC(=O)/C(=C/C1=C/C(=C/N(C)C)C(=O)O1)C(C)=O 32010855 KWRXRTMQQARFPI-GJIIZVESSA-N 279.292 0.951 30 50 CCEA COC(=O)Cc1nn(CC#N)c(=O)c2ccccc12 34309470 VWHFIVIRECCQMM-UHFFFAOYSA-N 257.249 0.636 30 50 CCEA N#Cc1cccnc1N1CCC[C@](O)(Cn2ccnn2)C1 284794816 RSROFTWVNRXMFL-CQSZACIVSA-N 284.323 0.576 30 50 CCEA N#Cc1cccc(N2CCC3(CC2)[C@@H](O)C[C@H]3O)n1 91351202 KTBJWOIEZMGQJQ-TXEJJXNPSA-N 259.309 0.665 30 50 CCEA N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3 95346036 SIWFDSVOLOOOAZ-SAPNQHFASA-N 256.353 0.500 30 50 CCEA CC#CC(=O)N[C@H](C(=O)NC)c1ccc(F)c(F)c1 1875363030 UUDHLVYLJNFMAG-LBPRGKRZSA-N 266.247 0.891 30 50 CCEA C#Cc1cccc(NC(=O)NC[C@@H]2CC(C(N)=O)=NO2)c1 170609679 YHUWJGFHBOCGNX-NSHDSACASA-N 286.291 0.420 30 50 CCEA COC[C@@H]1CN(/C(O)=N/Cc2ncn(C)n2)CC(C)(C)O1 329162705 FYXYLYJOVMLRIA-JTQLQIEISA-N 297.359 0.355 30 50 CCEA C=CCN(C(=O)Cc1cc(C)on1)[C@H]1CCS(=O)(=O)C1 330769163 MUVNVLDZBQRAEK-LBPRGKRZSA-N 298.364 0.727 30 50 CCEA C[C@H](C(=O)N1CCCn2nc(C#N)cc2C1)n1cccn1 426470571 JUYHSVKKUTXJSP-LLVKDONJSA-N 284.323 0.945 30 50 CCEA CC[C@@H](NC(=O)c1cccc(CN(C)C)c1)C(=O)NO 97575159 YVBCTSZNXLXLHE-GFCCVEGCSA-N 279.340 0.762 30 50 CCEA CC#CC(=O)NCCC(=O)N1C[C@H](C)O[C@H](C)C1 1875379003 LWUSDTRWFBKNBN-PHIMTYICSA-N 252.314 0.152 30 50 CCEA C=CCN1C[C@H](C(=O)NCC(C)(C)COC)CC1=O 952980194 DJKQIBSVOMTSHF-LLVKDONJSA-N 268.357 0.810 30 50 CCEA [N-]=[N+]=NCCOCCC(=O)ON1C(=O)CCC1=O 200667028 MGKGKSFTIINDPY-UHFFFAOYSA-N 256.218 0.311 30 50 CCEA CC(C)N1C(=O)[C@@]2(CCNC2)NC1=NC(=O)OC(C)(C)C 328578894 ZCNDMBYJUMGQEG-AWEZNQCLSA-N 296.371 0.850 30 50 CCEA O/C(=N/CCc1cn[nH]c1)N1CCOC[C@@H]1[C@H]1CCCO1 329599846 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283.335 0.760 30 50 CCEA C#CCCN1CCC(NC(=O)[C@]2(C)CCNC(=O)C2)CC1 895296623 BAMTWDNPRLUXBR-MRXNPFEDSA-N 291.395 0.507 30 50 CCEA C#CCN(CC(N)=O)C(=O)c1cccc2cc[nH]c12 253425063 ANEDSCKWZVLGNW-UHFFFAOYSA-N 255.277 0.729 30 50 CCEA CC#CC(=O)N[C@H]1CCC[C@H]1N1CCCN(C)CC1 1875363118 PMPCNHBNMJHFJU-UONOGXRCSA-N 263.385 0.685 30 50 CCEA C=CCN1C(=S)N[C@]2(O)c3ccccc3C(=O)[C@]12O 85005 FSDLGUOYSZNNEO-QWHCGFSZSA-N 276.317 0.093 30 50 CCEA N#Cc1ncccc1N1CCN([C@@H]2CCCCNC2=O)CC1 377978878 USCHZXYTIVYVQI-OAHLLOKOSA-N 299.378 0.744 30 50 CCEA N#Cc1cccc(OCCN2CC[C@](O)(c3c[nH]nn3)C2)c1 284496839 CBQVKAOOSWUJBH-OAHLLOKOSA-N 299.334 0.649 30 50 CCEA Cc1ccc(C#N)c(N2CCC[C@@](O)(Cn3ccnn3)C2)n1 284414947 DGWVBHFLQPEOSK-HNNXBMFYSA-N 298.350 0.885 30 50 CCEA N#Cc1ccncc1N1CC[C@H](N2CCOCC2)C1 135607035 WPZLNFQDWGBWIU-ZDUSSCGKSA-N 258.325 0.864 30 50 CCEA O=C(/C=N/O)NCCCNCCCNCc1ccccc1 2245651 OMMLZVSYYXAVBT-CPNJWEJPSA-N 292.383 0.722 30 50 CCEA C[C@H]1COCCN1CC/N=C(/O)c1cnns1 330625511 TYBAXYWOWIWNIN-QMMMGPOBSA-N 256.331 0.563 30 50 CCEA CC(=O)C1=C(O)C(=O)N(CC(N)=O)[C@H]1c1ccccc1F 5091277 KFXNUUAMAQPXBO-LBPRGKRZSA-N 292.266 0.595 30 50 CCEA C#CCOCCC(=O)Nc1cc(C(=O)OC)nn1C 1123929351 ZHCFKEGCWKZPGK-UHFFFAOYSA-N 265.269 0.185 30 50 CCEA C=CC[C@@]1(CO)CCCN(C(=O)c2cc(=O)[nH]c(O)n2)C1 91440884 ZKDXHJIQQJQAJI-CQSZACIVSA-N 293.323 0.266 30 50 CCEA C/C(=N\NC(N)=S)c1sc2nc(C)cc(=O)n2c1C 524733276 CSLQUTZQMSBLRN-MKMNVTDBSA-N 295.393 0.930 30 50 CCEA Cc1nnc2n1C[C@@H](CN(C)C)N(C(=O)C#CC1CC1)C2 685941957 FFFVMRFKMUKUAZ-CYBMUJFWSA-N 287.367 0.272 30 50 CCEA Cc1c(Cl)cnc(N2CC(S(N)(=O)=O)C2)c1C#N 580048631 SQLVUVGNCUUIMD-UHFFFAOYSA-N 286.744 0.392 30 50 CCEA CC(C)[C@](C)(C#N)NC(=O)Cn1ncsc1=O 155221452 FEHBQXQRBZQNID-JTQLQIEISA-N 254.315 0.359 30 50 CCEA O/C(=N/[C@@H]1[C@H]2COC[C@H]21)N1CC[C@H]([C@H]2CCOC2)C1 329987577 GIESEZAUXHNFBA-JZRPKSSGSA-N 266.341 0.904 30 50 CCEA C[C@@H]1CN(CC(=O)NC2(C#N)CCCCC2)C[C@H]1C(N)=O 408048565 NVBJFSZTBCHZMR-VXGBXAGGSA-N 292.383 0.382 30 50 CCEA N#Cc1nc(CC(=O)O)oc1N1CCC(O)CC1 1857799251 SVGYSUDOPGLHRL-UHFFFAOYSA-N 251.242 0.134 30 50 CCEA C#CC(C)(C)OC[C@H](O)CN1CCN(CC)CC1 23114610 KLBROJINNRGHGG-CYBMUJFWSA-N 254.374 0.413 30 50 CCEA Cc1cccc(C#N)c1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N2 871807461 UHWYWVVTXFJVGD-BETUJISGSA-N 291.376 0.992 30 50 CCEA NC(=O)[C@H]1CC[C@@H](C2CCN(C(=O)C#CC3CC3)CC2)O1 952890310 XHVWQILBSFPUPQ-UONOGXRCSA-N 290.363 0.671 30 50 CCEA CC(C)(C)OC(=O)NCC(=O)ON1C(=O)CCC1=O 1640078 LJCWRJYVPJJTMB-UHFFFAOYSA-N 272.257 0.118 30 50 CCEA in-vitro C#CCOc1ccc(NC(=O)C[C@H](O)CN(C)C)cc1 1615586758 OTJABLSTMUJWDR-ZDUSSCGKSA-N 276.336 0.950 30 50 CCEA CN(Cc1nc(-c2ccccc2)n[nH]1)C(=O)[C@@H]1CO1 1875373208 WGZYJAVSARYCPR-JTQLQIEISA-N 258.281 0.829 30 50 CCEA C#CCNC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 170596645 SRRSSILTQBZAJZ-UHFFFAOYSA-N 292.339 0.174 30 50 CCEA C=CCN(Cc1ccsc1)C(=O)C[C@@H]1NC(=O)NC1=O 1506405931 OUZPKTOEKTYZAC-JTQLQIEISA-N 293.348 0.861 30 50 CCEA CC(=O)NC[C@H]1CN(C(O)=Nc2nccs2)CCO1 330814191 KRVRTERYXVACCI-VIFPVBQESA-N 284.341 0.526 30 50 CCEA CN1C(=O)CN(c2ccc(C(F)(F)F)c(C#N)n2)CC1=O 241132931 JNGABHHVHRXHKN-UHFFFAOYSA-N 298.224 0.777 30 50 CCEA C=CCNC(=O)CN(C)[C@H]1CCCC[C@H]1S(C)(=O)=O 240471588 GCWNJJIEYSBDQX-NWDGAFQWSA-N 288.413 0.576 30 50 CCEA C=C(Br)CN1CCO[C@@H](C(=O)NC)C1 184074608 NXUAEKXRXWSNCP-MRVPVSSYSA-N 263.135 0.342 30 50 CCEA Cc1cc(C(=O)NCC#CCO)c(C)n1[C@@H]1CCOC1 626928781 YFNMYPNDVYSTNH-CYBMUJFWSA-N 276.336 0.792 30 50 CCEA CN1C(=O)[C@H](C(=O)/C=C/c2cnn(C)c2)C(=O)C1(C)C 1875323098 WWFGUVHXNAVLNR-MVIFTORASA-N 275.308 0.438 30 50 CCEA CCn1cc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)nc1C 408285350 GLEPKVHCSQYFLF-LBPRGKRZSA-N 298.368 0.515 30 50 CCEA Cn1cc(O[C@@H]2CN(C[C@H](C#N)CCC#N)C[C@H]2O)cn1 599502986 NATYRGBDJCJVJJ-IACUBPJLSA-N 289.339 0.288 30 50 CCEA C=C1CCN(C(=O)CCCN2C(=O)CN(C)C2=O)CC1 264508622 RSFBHTCSDHTTHZ-UHFFFAOYSA-N 279.340 0.839 30 50 CCEA C#CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1OC 13896715 ROXGXKXPDDXREL-JXMROGBWSA-N 272.260 0.888 30 50 CCEA Cc1ccccc1NN=C1C(=O)NC(=S)NC1=O 6493828 ZZWFETBTEGGBTM-UHFFFAOYSA-N 262.294 0.294 30 50 CCEA C=CCNC(=O)[C@@H](C)N(C)CC1CCN(C[C@@H](C)O)CC1 229548807 NSQNCWCMEAGXCM-ZIAGYGMSSA-N 297.443 0.702 30 50 CCEA COc1cc(/C(O)=N/[C@]2(CCO)CCOC2)on1 331354295 ZJWIHOVWZRYDGN-LLVKDONJSA-N 256.258 0.529 30 50 CCEA C[C@H]1COCCN1CC/N=C(/O)c1cnccn1 330616601 DXARXTOAANQVMU-JTQLQIEISA-N 250.302 0.502 30 50 CCEA N#Cc1ccc(CCC(=O)N2CCOC[C@H]2C(N)=O)cc1 180188547 NUEQJTJYMFGYOY-ZDUSSCGKSA-N 287.319 0.204 30 50 CCEA CCCC1(CCC)C(=O)NC(=NCCO)NC1=O 6634930 IJZSYMMMKACAKG-UHFFFAOYSA-N 255.318 0.167 30 50 CCEA COc1cccc(N2Cc3nn(CC#N)c(=O)n3C2=O)c1 65365755 JEDMQPOJGWEAPT-UHFFFAOYSA-N 285.263 0.565 30 50 CCEA CCc1cnc(N2CCC(OS(C)(=O)=O)CC2)nc1 115010463 CYUJKTDJLYEDBZ-UHFFFAOYSA-N 285.369 0.984 30 50 CCEA in-vitro C=CCn1ncc(CN2CCO[C@@H](C(=O)O)C2)c1C 820505250 GCTRKENYCLFPAN-GFCCVEGCSA-N 265.313 0.663 30 50 CCEA COCCn1cnnc1[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 584895963 MWILBVANVRVYNC-SECBINFHSA-N 288.311 0.615 30 50 CCEA CC#CC(=O)NCc1ccc(N2CCN(CC)CC2)nc1 801132608 OSAPGFSBWOXVLV-UHFFFAOYSA-N 286.379 0.863 30 50 CCEA Cc1cc(N2CC[C@H](O)[C@H](C(=O)O)C2)nc(C)c1C#N 2100482187 DRXXXZBHUCSGKV-NEPJUHHUSA-N 275.308 0.842 30 50 CCEA N#CCn1nc2n(c1=O)C(=O)N(c1ccc(F)cc1)C2 65362657 SHHCTSWOYGXTIY-UHFFFAOYSA-N 273.227 0.696 30 50 CCEA O/C(=N/CCc1csc(O)n1)[C@@H]1COCCO1 330095265 VDZMIUIADJQZOX-QMMMGPOBSA-N 258.299 0.763 30 50 CCEA CC#CC(=O)NC(C)(C)c1ccc(S(N)(=O)=O)cc1F 1875379258 PAJUUCFQHXIDJI-UHFFFAOYSA-N 298.339 0.848 30 50 CCEA CCc1noc(C)c1Cn1c(=O)[nH]cc(C#N)c1=O 579352864 LEVMYDPBWUKZRJ-UHFFFAOYSA-N 260.253 0.315 30 50 CCEA C#CC(C)(C)C(=O)N1CC[C@@H](OC(=O)N(C)C)C1 1615606333 WKRDPEMXPQMCOL-SNVBAGLBSA-N 252.314 0.945 30 50 CCEA CC1(C)OB(c2cncc(S(N)(=O)=O)c2)OC1(C)C 169993143 KQVRJGOWCXXVIR-UHFFFAOYSA-N 284.146 0.028 30 50 CCEA C=CC[C@@]1(CO)CCCN(CC(=O)N2CCOCC2)C1 91908348 SFYZYOSGUZEWTB-OAHLLOKOSA-N 282.384 0.496 30 50 CCEA C#CCCNC(=O)c1cnn(C[C@@H](C)NC(=O)C=C)c1 1875389506 QTGRDTMEDBZCDL-LLVKDONJSA-N 274.324 0.327 30 50 CCEA CC#CC(=O)NCC(=O)N[C@@H]1CCOc2ccccc21 1875363188 LOMZNYLUDWGSTH-GFCCVEGCSA-N 272.304 0.766 30 50 CCEA CC1(C#N)CN(S(=O)(=O)c2ccc(C(N)=O)cc2)C1 280970332 LQTNSUXBHZWRRW-UHFFFAOYSA-N 279.321 0.320 30 50 CCEA NC(=O)C1(C(N)=O)O[C@@H]1c1ccc(Cl)c(Cl)c1 436663 IMNYYHNZVCIQEJ-SSDOTTSWSA-N 275.091 0.774 30 50 CCEA C#CCOC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 20725018 FUUDTFNFXJOICQ-MRXNPFEDSA-N 292.354 0.958 30 50 CCEA CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl 4467875 RVIUMPLAOXSSGN-UHFFFAOYSA-N 299.766 0.218 30 50 CCEA in-vitro C=CC[C@@]1(CO)CCCN(CCN2CCOCC2)C1 92046370 XZUHRXJPCUGPCF-OAHLLOKOSA-N 268.401 0.969 30 50 CCEA C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(CC)CC1 22918189 YUEXDUQOHHUHDX-GJZGRUSLSA-N 268.401 0.803 30 50 CCEA CN(CCN1CCCS1(=O)=O)C[C@H](C#N)CCC#N 610604382 PCOYOJKQTLCDMW-LBPRGKRZSA-N 284.385 0.397 30 50 CCEA Cc1cnc(N2CCN(C(=O)[C@H]3CO3)CC2)s1 1875372987 RBBIBAJTPMAMAS-SECBINFHSA-N 253.327 0.499 30 50 CCEA N#C[C@@H]1CSCN1C(=O)CCn1cc([N+](=O)[O-])cn1 1615615717 VJAOJHAJCPDYEP-MRVPVSSYSA-N 281.297 0.606 30 50 CCEA CC#CC(=O)NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 801274279 JNVSHDVRUXABGX-DXMCBSJDSA-N 257.333 0.635 30 50 CCEA CCOC(=O)N1CC[C@](C#N)(N2CCC(O)CC2)C1 95081539 DITRGHJAHPIEEN-CYBMUJFWSA-N 267.329 0.568 30 50 CCEA C=CCn1c(CN)nnc1SCC(=O)N1CCCC1 534656584 COZKEIIAGLNOAD-UHFFFAOYSA-N 281.385 0.637 30 50 CCEA CC(C)[C@@H]1CN(C)C(=NCC2(n3nccn3)CC2)N1 1875298929 SFVMXUFGKGPVRC-NSHDSACASA-N 262.361 0.683 30 50 CCEA C=CCN(CCO)c1cc(N2CCOCC2)ncn1 170614719 ZHWWQZRUJFCURD-UHFFFAOYSA-N 264.329 0.298 30 50 CCEA CC[C@@H](CC#N)NCCOc1ccc(S(N)(=O)=O)cc1 408522781 DFLSBJLPPSNVTE-NSHDSACASA-N 297.380 0.995 30 50 CCEA O=C(O)C[C@@H]1S/C(=N\N=C\c2ccco2)NC1=O 4377217 KGTHEIYDGMQSLK-AUEGDVLESA-N 267.266 0.676 30 50 CCEA CC1(C)OB(c2ccnc(S(C)(=O)=O)c2)OC1(C)C 198023527 ONIGQCLSTDMSLD-UHFFFAOYSA-N 283.158 0.784 30 50 CCEA N#Cc1c[nH]c(C(=O)NCCN2CCC[C@H](CO)C2)c1 299780316 RYIJSRFYEZTCGA-NSHDSACASA-N 276.340 0.320 30 50 CCEA C#C[C@@](C)(CC)NC(=O)c1nc2ncc(CCO)cn2n1 952878892 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Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(N)(=O)=O 307288602 XFUIPNLFAOKVII-UHFFFAOYSA-N 297.185 0.942 30 50 CCEA O=C(C#Cc1ccc2c(c1)OCO2)NC[C@]1(O)CCOC1 225509949 ARUPNMRFWXYVOS-OAHLLOKOSA-N 289.287 0.034 30 50 CCEA COc1nccc(=N/C(O)=N/[C@H]2CCc3n[nH]cc3C2)[nH]1 328588407 FPJIBLQYSHDMCN-VIFPVBQESA-N 288.311 0.514 30 50 CCEA CCN(CCC#N)C(=O)CN1CC(F)(F)C[C@@H]1CO 372491011 AIZZBAZTOOQUPF-SNVBAGLBSA-N 275.299 0.450 30 50 CCEA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1cccc(C#N)c1)C2 1857736924 RDILXIWNVQUJKD-KGLIPLIRSA-N 299.330 0.487 30 50 CCEA CC/N=C(/O)N1CC[C@H](N2C(=O)N3CCC[C@@]3(C)C2=O)C1 328593011 UNNXHWQRMRKTDY-HZMBPMFUSA-N 294.355 0.811 30 50 CCEA O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)[C@H]1CO1 1875372359 DPMQQGGSIVFYER-KOLCDFICSA-N 275.226 0.952 30 50 CCEA CC#CC(=O)NCc1c(F)cccc1S(=O)(=O)N(C)C 1875363238 LCNMCZKXEQBBSZ-UHFFFAOYSA-N 298.339 0.716 30 50 CCEA Cn1nnc(CN2CCCN(c3ccccc3C#N)CC2)n1 192978028 QIMKJAKGCLQYTF-UHFFFAOYSA-N 297.366 0.794 30 50 CCEA OCCC#Cc1ccc(CN2CC[C@H](CO)[C@H](O)C2)cc1 1857718249 QEIQMTBVRHXRQE-IAGOWNOFSA-N 289.375 0.596 30 50 CCEA Cc1nn(CC(=O)N2CCCC(C)(C)[C@@H]2C#N)c(=O)o1 603019334 NMFXTDHLUGEOTR-JTQLQIEISA-N 278.312 0.686 30 50 CCEA C#CCOc1cccc(C=N/N=C(\N)c2nonc2N)c1 245227383 FINTURMMPYNOFT-UHFFFAOYSA-N 284.279 0.403 30 50 CCEA C[C@](C#N)(NC(=O)CSc1nnc(O)[nH]1)C1CC1 187645723 FOXHHHGBXDNRLB-SNVBAGLBSA-N 267.314 0.411 30 50 CCEA Cc1cc(C#N)nc(=NC[C@@H]2CN(CC(C)C)CCO2)[nH]1 573784133 MWANKOASMDLVKQ-CQSZACIVSA-N 289.383 0.847 30 50 CCEA CS(=O)(=O)NCC/N=C(/O)c1snc(O)c1Cl 330465172 WCMUTDKTCVBBRL-UHFFFAOYSA-N 299.761 0.356 30 50 CCEA COC1(C/N=C(\N)N2CCOCC2)CCCCC1 187040589 QIVUAQCOLCEAMM-UHFFFAOYSA-N 255.362 0.983 30 50 CCEA C=CC[C@@]1(CO)CCCN(C(=O)CN2CCCC2=O)C1 91304849 VZNADAHUPOWGSN-OAHLLOKOSA-N 280.368 0.786 30 50 CCEA C=CCn1cc(CN2CC[C@@](N)(C(=O)O)C2)c(C)n1 67757535 XVECDPZPMKVQDV-ZDUSSCGKSA-N 264.329 0.365 30 50 CCEA N#Cc1ccc([C@H](O)CN2C[C@@H](O)[C@H](n3ccnn3)C2)cc1 878837216 NTKNZNRDNKBZHL-RBSFLKMASA-N 299.334 0.101 30 50 CCEA N#CCc1ccccc1C(=O)N1CCN2C(=O)NC[C@H]2C1 601288078 OTVZQNKNMBLKSP-LBPRGKRZSA-N 284.319 0.602 30 50 CCEA O=C1CCCC2=C1[C@@]1(O)C(=O)c3ccccc3[C@@]1(O)O2 230056 RQRSZYHVVUHFRF-HUUCEWRRSA-N 272.256 0.796 30 50 CCEA Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1[N+](=O)[O-] 3946904 LDGWVWGXJPVMHL-WUXMJOGZSA-N 274.240 0.828 30 50 CCEA CN(C)C[C@H]1CN(/C(O)=N/CCc2ccco2)CCO1 330823172 GQFOQUBICWFJQL-ZDUSSCGKSA-N 281.356 0.999 30 50 CCEA N#C[C@@H]1COCCN1C(=O)CCc1cscn1 330930640 QDQLFUNYTQWFPM-SNVBAGLBSA-N 251.311 0.827 30 50 CCEA COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(F)cc1 156986082 ZXDIGWIIQNVEEN-KBPBESRZSA-N 277.295 0.785 30 50 CCEA COC[C@](C)(C#N)NC(=O)c1cnc(OCC2CC2)cn1 241401091 NBCLYXUYBNVDLL-AWEZNQCLSA-N 290.323 0.924 30 50 CCEA CC[C@H](NC(=O)c1cccc(CN(C)C)c1)C(=O)NO 97575158 YVBCTSZNXLXLHE-LBPRGKRZSA-N 279.340 0.762 30 50 CCEA N#Cc1cc(C(=O)N2CCC[C@H]2Cn2ccnn2)c[nH]1 299743710 OYDIZJXLBUQUIE-LBPRGKRZSA-N 270.296 0.783 30 50 CCEA N#Cc1cc[nH]c(=NCCCN2CCC(O)CC2)c1 596085051 GVRDQMMDQUCGOG-UHFFFAOYSA-N 260.341 0.634 30 50 CCEA COc1coc(CN2CCn3nc(C#N)cc3C2)cc1=O 670469743 HNGVKBBMKINUIV-UHFFFAOYSA-N 286.291 0.732 30 50 CCEA C#CCCC1(CCC(=O)N2CCN3CCOC[C@H]3C2)N=N1 952882982 PEVOGFXJVBEKDE-CYBMUJFWSA-N 290.367 0.885 30 50 CCEA CNC(=O)C[C@]1(O)CCCN(c2cc(C)ncc2C#N)C1 591617973 LOCRMVXKNYYURV-OAHLLOKOSA-N 288.351 0.729 30 50 CCEA CN(C)C(=O)C[C@@]1(O)CCCN(c2cccc(C#N)n2)C1 591617672 HMIPXGLVEMPISP-HNNXBMFYSA-N 288.351 0.763 30 50 CCEA c1ccc(C23CN4CCN(CC(C4)[C@@]24CO4)C3)cc1 22457812 ULGUVIDWOCPAGC-GPANFISMSA-N 256.349 0.954 30 50 CCEA biogenic CN1CCN([C@H]2CCN(c3nccnc3C#N)C2)CC1 670461864 DNZXHQUPNSOZIR-LBPRGKRZSA-N 272.356 0.174 30 50 CCEA C=CCN1C[C@@H](C(=O)NCc2cnc(C)cn2)CC1=O 20784229 MYAABMILKLGNGG-NSHDSACASA-N 274.324 0.436 30 50 CCEA CC(C)N1C(=O)C[C@@H](/N=C(/O)N(C)C2CCOCC2)C1=O 328776804 FQICKKOQLULBGC-LLVKDONJSA-N 297.355 0.547 30 50 CCEA O=C(O)C#C[C@H]1CCCN(C(=O)O[C@H]2CCOC2)C1 952878340 CJZSCGCHTJHTLU-MNOVXSKESA-N 267.281 0.712 30 50 CCEA COC[C@H]1[C@H](NC(=O)c2cc(C#N)c[nH]2)[C@H]2CCO[C@H]21 1074621380 DPDGFYIISZLHRT-LYIQGSDWSA-N 275.308 0.666 30 50 CCEA CC(=O)NCCN/C=C1/C(=O)Oc2ccccc2C1=O 1547201129 WYIRRHNDHWTKGP-DHZHZOJOSA-N 274.276 0.398 30 50 CCEA C#C[C@](C)(CC)OC[C@H](O)CN1CCN(C)CC1 22918171 IGHLIKCXKCHAPL-ZIAGYGMSSA-N 254.374 0.413 30 50 CCEA CN(Cc1cc(C#CCO)cs1)[C@H]1CCS(=O)(=O)C1 43689603 OBGVSXPNFHJNIK-LBPRGKRZSA-N 299.417 0.711 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(C#N)cc2F)C1 284479315 FJBBTQFRYIXSMU-AAEUAGOBSA-N 277.299 0.772 30 50 CCEA COc1cccc(-c2n[nH]cc2/C=N/NC(=N)N)c1 1875252833 RGBMTKHMOUWKDF-FRKPEAEDSA-N 258.285 0.902 30 50 CCEA Cc1cnn([C@@H]2[C@@H](Nc3nccc(C#N)n3)C[C@H]2O)c1 886079535 FDECYHDASLQHPH-QJPTWQEYSA-N 270.296 0.640 30 50 CCEA COC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1 169982586 WNEGZRZFYCBUGX-UHFFFAOYSA-N 266.106 0.355 30 50 CCEA in-vitro C=C(C)COCCNC(=O)N(C[C@@H](C)O)[C@H](C)CO 190735056 QSCHOVJGPXJUFT-VXGBXAGGSA-N 274.361 0.352 30 50 CCEA C/C(O)=N/[C@H](C(=O)N=c1ccn([C@H]2CCNC2)[nH]1)C(C)C 328614297 AFUVQOXHINUGDB-AAEUAGOBSA-N 293.371 0.779 30 50 CCEA CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)CSCC#N 242346890 ZJZAQXXXXFGIEC-NEPJUHHUSA-N 283.397 0.565 30 50 CCEA N#Cc1c[nH]c(C(=O)NCCN2CCCC[C@H]2CO)c1 426387780 BBBJTNPMPGLATA-LBPRGKRZSA-N 276.340 0.463 30 50 CCEA N#Cc1ccc2nc(NC(=O)[C@H]3CC[C@H]3C(N)=O)[nH]c2c1 1364310349 PSJWYFWPKPOIKT-BDAKNGLRSA-N 283.291 0.885 30 50 CCEA Cc1nc(O)c(C#N)cc1C(=O)N[C@H]1C[C@H]2OCC[C@@H]12 1565528347 ZJMRYQKYKDBJRH-ZMLRMANQSA-N 273.292 0.875 30 50 CCEA CCN1CCC[C@@H]1CN/C(N)=N/CCCCOC 170913830 WQFVCILDRPIXRQ-GFCCVEGCSA-N 256.394 0.802 30 50 CCEA CCc1nnc(N/N=C/c2ccc3c(c2)OCO3)n1N 16662429 BASDUGDUJJTNQF-MKMNVTDBSA-N 274.284 0.729 30 50 CCEA C=CCNC(=O)CN1CCN(CC(F)(F)F)CC1 53845173 JTWMKHSTTFVQST-UHFFFAOYSA-N 265.279 0.469 30 50 CCEA CCC(CC)(CO)CN(C)c1nc(=N)c(C#N)c[nH]1 1506428781 ZBMCICTWDVQYPV-UHFFFAOYSA-N 263.345 0.996 30 50 CCEA N#CCCn1ccc(NC(=O)NCCn2cccn2)n1 173360369 GHMAZKUNUJDRJB-UHFFFAOYSA-N 273.300 0.815 30 50 CCEA Cc1ccc2ncc(C#N)c(N3C[C@@H](O)[C@H](O)C3)c2c1 291925534 LVCDJIBYNMTWJK-ZIAGYGMSSA-N 269.304 0.957 30 50 CCEA CCOC(=O)c1cc(C(=O)OC)n(CCC#N)n1 96511628 WHHFBPGSOCOVTG-UHFFFAOYSA-N 251.242 0.760 30 50 CCEA C#CCCC1(CCC(=O)N2CCC(O)(C(=O)O)CC2)N=N1 952876293 KQYKUGGFEJHCGB-UHFFFAOYSA-N 293.323 0.780 30 50 CCEA CCn1cc(O[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2O)cn1 599112932 IEENTCQXHZIKID-ZIAGYGMSSA-N 299.334 0.798 30 50 CCEA C#CCn1nc2n(c1=O)C(=O)N(c1ccc(C)cc1)C2 1547201290 XAAFKJIFHUQBRJ-UHFFFAOYSA-N 268.276 0.975 30 50 CCEA COc1ccc(/C=N/Nc2cn[nH]c(=O)n2)cc1OC 4158587 DTUVKNPBAWHYAS-AWNIVKPZSA-N 275.268 0.628 30 50 CCEA CO[C@@H]1COCC[C@H]1NC(=O)c1ccc(C#N)nc1 219669685 PZLBTMJUIKJYDD-VXGBXAGGSA-N 261.281 0.487 30 50 CCEA CC1(C)NCC[C@H]1NS(=O)(=O)c1ccc(C#N)cc1 307905359 RAHPMYSVJJLKMF-GFCCVEGCSA-N 279.365 0.977 30 50 CCEA CC/N=C(/O)N1CCN(Cc2nccn2CC)CC1 330409448 IKARBHUFUSWKKE-UHFFFAOYSA-N 265.361 0.955 30 50 CCEA C#CCN(CC#N)S(=O)(=O)c1cnn(CC(F)F)c1 225588210 QDKIEYFEJVTZAS-UHFFFAOYSA-N 288.279 0.296 30 50 CCEA N#Cc1cccc(CN2CCn3nc([C@H](O)CO)cc3C2)c1 217445979 MCKLIJBITGPDSQ-MRXNPFEDSA-N 298.346 0.796 30 50 CCEA CNC(=O)C[C@]1(O)CCCN(c2cccnc2C#N)C1 591619428 BEQFFJWUMJCOFQ-CQSZACIVSA-N 274.324 0.421 30 50 CCEA N#Cc1nc(NC(=O)C[C@@H]2CCC[C@H]2N)[nH]c1C#N 593922666 DRLCTVRWLQCYIM-JGVFFNPUSA-N 258.285 0.609 30 50 CCEA C=CCN(c1ccc(C(N)=O)cc1)S(C)(=O)=O 581125 XDKNWSNGENIFOS-UHFFFAOYSA-N 254.311 0.738 30 50 CCEA N#CC1CN(C(=O)[C@]2(c3ccccc3)CCC(=O)NC2)C1 594364492 FIKYADMIJLDHIJ-MRXNPFEDSA-N 283.331 0.816 30 50 CCEA CC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@@H](N=[N+]=[N-])[C@H]2O1 25627362 ILZYHGRBGYIOSE-JGKVKWKGSA-N 254.246 0.816 30 50 CCEA Cc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N3)c(C#N)c1 871806947 PMULXIMFMZUOOH-BETUJISGSA-N 291.376 0.992 30 50 CCEA C#CCOCCOC(=O)N1CCC[C@H]1c1nc(=N)n(C)[nH]1 1875391738 JYBNCAXGHTVFFJ-JTQLQIEISA-N 293.327 0.151 30 50 CCEA CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2 1618541 DDLLIYKVDWPHJI-RDBSUJKOSA-N 264.321 0.716 30 50 CCEA biogenic,in-vitro CCN(CC)CCNC(=O)c1ccc(/C=N/O)nc1 1823194 DWEYVTWBWREMII-MHWRWJLKSA-N 264.329 0.961 30 50 CCEA CN1CCCC[C@H]1CC(=O)N1CCn2nc(C#N)cc2C1 426555397 FJAXWFXWNRLKPN-ZDUSSCGKSA-N 287.367 0.971 30 50 CCEA Cn1cncc1[C@@H]1CN(c2cnccc2C#N)C[C@H]1N 1775957778 NAEUZKXHOFMXMF-VXGBXAGGSA-N 268.324 0.618 30 50 CCEA Cc1ccc(C#N)c(N2CC[C@@](O)(Cn3ccnn3)C2)n1 585788300 AUGOVVDJSMVANY-AWEZNQCLSA-N 284.323 0.495 30 50 CCEA N/C(=N\OC[C@@H](O)CN1CCCCC1)c1cccnc1 3940878 MVLOQULXIYSERZ-ZDUSSCGKSA-N 278.356 0.565 30 50 CCEA in-vitro Cc1ccc([N+](=O)[O-])cc1N/C(N)=N/O[N+](=O)[O-] 85210614 NKEKFGDSLGKSTH-UHFFFAOYSA-N 255.190 0.753 30 50 CCEA C=C[C@@H]1C[C@H]1C(=O)NS(=O)(=O)c1cccnc1 1875306335 AMMNTQLDGCACJX-PSASIEDQSA-N 252.295 0.709 30 50 CCEA CC#CC(=O)N1CC(S(=O)(=O)NC2CCCC2)C1 801188059 UYIUVXXSACNWDH-UHFFFAOYSA-N 270.354 0.083 30 50 CCEA CC(=O)N1CC(/C(O)=N/[C@@H]2CCn3ccnc3C2)C1 329986469 RWEDGSYNYMAVTP-LLVKDONJSA-N 262.313 0.633 30 50 CCEA C=C(C)C[C@@H](C)C(=O)NCCn1cc(C#N)c(O)nc1=O 585127884 LRHKRTPUYHBCKW-SNVBAGLBSA-N 290.323 0.539 30 50 CCEA N#Cc1nccnc1N1C[C@@H](O)[C@H](Cc2cnccn2)C1 1704338187 NFQCOUVYICNEJK-ZWNOBZJWSA-N 282.307 0.178 30 50 CCEA N#Cc1ccc(N2CCC[C@@](O)(CC(N)=O)C2)c(F)c1 591618178 DFAIGXQGTLJNKF-CQSZACIVSA-N 277.299 0.904 30 50 CCEA COCCNS(=O)(=O)Cc1ccc(C#N)cc1 21012470 DRMZIWPMKAEIAZ-UHFFFAOYSA-N 254.311 0.624 30 50 CCEA Cn1c(N2CC[C@H]3CCCC[C@H]32)c(C#N)c(=O)n(C)c1=O 230126329 QRARRNGFBZJHLT-ZYHUDNBSSA-N 288.351 0.725 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(c2cccc(F)c2C#N)C1 284510855 LDAUUULXAMMWLP-UFBFGSQYSA-N 263.272 0.776 30 50 CCEA N/C(=N\OC(=O)c1ccc(Cl)cc1)c1nonc1N 13154903 YALSIULNZSVFFZ-UHFFFAOYSA-N 281.659 0.783 30 50 CCEA O=C1CN(Cc2cc(C#CCO)cs2)CCCN1 87885385 MZWRSCRXUIFDEG-UHFFFAOYSA-N 264.350 0.414 30 50 CCEA N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]1C=C[C@H]2CC1 247632979 BVFFXNUDDUXEFP-YRRQLQLVSA-N 270.292 0.674 30 50 CCEA C=C(C)C[C@H](C)C(=O)N1CCN(C(=O)C(OC)OC)CC1 888099833 UKODIPAAMQMPED-LBPRGKRZSA-N 298.383 0.878 30 50 CCEA C=CCNC(=O)CN1CCC2(CCNC(=O)CC2)CC1 1506406280 GFWYOJUABHZSIG-UHFFFAOYSA-N 279.384 0.671 30 50 CCEA CN1C(=O)COc2ccc(C(=O)NC3(C#N)CC3)cc21 528577627 FEPQUFZEKSNFMQ-UHFFFAOYSA-N 271.276 0.828 30 50 CCEA CN1CCN(CC2(CN=c3ccc(C#N)c[nH]3)CC2)CC1 534642229 HYONIVXFGGQKHY-UHFFFAOYSA-N 285.395 0.815 30 50 CCEA N#Cc1cccc(-c2n[nH]cc2C(=O)N2CC(O)C2)c1 1875344976 QNEZJATWGPXNBW-UHFFFAOYSA-N 268.276 0.765 30 50 CCEA CC#CC(=O)N1CCCC[C@@H]1c1n[nH]cc1C(N)=O 685941712 GXXLKFNVHLNANT-SNVBAGLBSA-N 260.297 0.586 30 50 CCEA CC#CCNC(=O)N1CCC(N2CCNC2=O)CC1 408022418 WSMVWSLBRMRBOB-UHFFFAOYSA-N 264.329 0.209 30 50 CCEA CCC#CCN1C[C@@H]2CN(C(=O)CSC)C[C@]2(CO)C1 1772705198 XLCOGKDHLKLABV-HIFRSBDPSA-N 296.436 0.516 30 50 CCEA O=S1(=O)C[C@H]2N/C(=N\N=C\c3ccccc3)S[C@H]2C1 5278513 CKWZPRNOZDFSSE-DCNGPWTISA-N 295.389 0.879 30 50 CCEA N#CC1(C(=O)N2CCO[C@H](CC(=O)O)C2)CCCC1 238193199 KEWOFQOUDHCOJQ-SNVBAGLBSA-N 266.297 0.772 30 50 CCEA CN1CCC[C@]2(CO)CCN(c3nccnc3C#N)C[C@@H]12 1704301236 QHCWWSXWPQSWFV-UKRRQHHQSA-N 287.367 0.631 30 50 CCEA CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O 4491368 SFZSYADVXVKEDV-VGOFMYFVSA-N 276.300 0.851 30 50 CCEA C=CCn1cc(CN2CCO[C@@H](CN)C2)c(C)n1 67514316 OQINOWSMMABBBY-ZDUSSCGKSA-N 250.346 0.537 30 50 CCEA C=CCNC(=O)c1cccc(N(C)S(C)(=O)=O)c1 65365161 RTPAZUAHRCEWSE-UHFFFAOYSA-N 268.338 0.998 30 50 CCEA CN1CC[C@@H](N/C(O)=N/CC2=CCCOC2)C1=O 329255773 BKODWNYLMHAJMO-SNVBAGLBSA-N 253.302 0.067 30 50 CCEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCO 77436942 MEKIDAXKAGJRPG-LLVKDONJSA-N 287.319 0.504 30 50 CCEA CN(C)[C@@H]1CN(Cc2cccc(C#N)n2)C[C@@H]1n1ccnn1 877655633 FTTDRGKIJFNUGK-CABCVRRESA-N 297.366 0.532 30 50 CCEA C[C@H](C#N)N1CCN(CCNC(=O)C2CCC2)CC1 195559620 XPWBAUXRPKDFEJ-GFCCVEGCSA-N 264.373 0.432 30 50 CCEA O=[N+]([O-])c1ccc(/C=N/Nc2nncc(O)n2)cc1 4158476 PKXOHMBUGSVRLG-VZUCSPMQSA-N 260.213 0.931 30 50 CCEA C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC=O 110786723 QLACRIKFZRFWRU-GUBZILKMSA-N 260.286 0.600 30 50 CCEA N#Cc1cccnc1N1CCC(CS(N)(=O)=O)CC1 609574883 OJSUCQUXFYJQDB-UHFFFAOYSA-N 280.353 0.458 30 50 CCEA CC#CCN1C[C@H](COCC(=O)N(C)C)OC(C)(C)C1 338134652 LLPZFDIDRDENAJ-CYBMUJFWSA-N 282.384 0.594 30 50 CCEA N#Cc1cccnc1N[C@H]1CN(C(=O)CO)C[C@@H]1C1CC1 91643252 QWNCAXGVQMKORS-OLZOCXBDSA-N 286.335 0.594 30 50 CCEA COc1ccc(NC(=O)N2CC[C@](O)(CO)C2)cc1C#N 299759450 RNIUJFOUVCUEDZ-CQSZACIVSA-N 291.307 0.528 30 50 CCEA CN1C2(CCC2)COC[C@]1(CO)CNC(=O)CCCC#N 600234182 TVIXFAONUYXKCP-OAHLLOKOSA-N 295.383 0.412 30 50 CCEA C=C(C)CS(=O)(=O)N1CC[C@@H](N2CCOCC2)C1 189667055 MQXWVZLOBUMJRP-GFCCVEGCSA-N 274.386 0.299 30 50 CCEA C#C[C@@H](NC(=O)CN(CC)C(=O)C=C)C1CCOCC1 912692347 CQDZRQZRWRBXMY-CYBMUJFWSA-N 278.352 0.566 30 50 CCEA CC#CC(=O)NC[C@@H]1CS(=O)(=O)c2ccccc2O1 843945865 AEIDOIJPAWUFHJ-SNVBAGLBSA-N 279.317 0.361 30 50 CCEA N#Cc1cccc(C(=O)NC2(CO)CCOCC2)c1 226800103 BDUCXBYPZKQAON-UHFFFAOYSA-N 260.293 0.830 30 50 CCEA CN1CCN(c2ccc(C#N)cn2)C[C@]12CCNC(=O)CC2 91643301 BBYGBQKUAGHGCW-INIZCTEOSA-N 299.378 0.744 30 50 CCEA C=CC[C@H](NS(=O)(=O)c1ccc2c(c1)OCO2)C(=O)O 274896189 HEKRSWCXWCZRNL-VIFPVBQESA-N 299.304 0.723 30 50 CCEA N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc2c(c1)B(O)OC2 584956669 FVGRARRBEDMONK-MFKMUULPSA-N 270.097 0.326 30 50 CCEA NC(=S)N/N=C(\CCN1CCOCC1)c1ccccc1 19204352 JBQFNTOHSZICHI-DTQAZKPQSA-N 292.408 0.946 30 50 CCEA O=C1N=C(O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(=O)N1 16427909 JPJTXLMEYXEHES-UHFFFAOYSA-N 277.196 0.569 30 50 CCEA OC[C@H](C#CCN1CCOCC1)NCc1ccccc1 185606 ZUNGQGTZOUSUJT-INIZCTEOSA-N 274.364 0.473 30 50 CCEA C=CCNC(=O)C(=O)NCCc1ccc(F)cc1 2298879 HMMAAXNUUQTTBI-UHFFFAOYSA-N 250.273 0.787 30 50 CCEA NS(=O)(=O)C[C@@H]1CCCN1C(O)=Nc1ccccn1 330875594 FDYQHVGXCDJTHY-VIFPVBQESA-N 284.341 0.380 30 50 CCEA C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H]1CO 328610976 JWCUFWQWPOHTCJ-ZJUUUORDSA-N 298.339 0.946 30 50 CCEA C#CCOc1ncccc1C(=O)N1CCCNC(=O)C1 2325722490 NGBMTQVFFGTFSF-UHFFFAOYSA-N 273.292 0.056 30 50 CCEA CN1CCN2CCN(Cc3ccc(C#CCO)cc3)C[C@H]2C1 106268552 RITVIPKADGXOHY-GOSISDBHSA-N 299.418 0.462 30 50 CCEA CC#CCN1CCC[C@@](O)(C(=O)N2CCCC2)C1 334397559 LGEJBPIMASSFGW-AWEZNQCLSA-N 250.342 0.459 30 50 CCEA N#CCc1ccc(C(=O)NC[C@@H]2CN3CCN2CC3)cc1 270539599 PPQTUMLTJQPKRM-OAHLLOKOSA-N 284.363 0.482 30 50 CCEA C#C[C@@H](CC1CCOCC1)NC(=O)CN(C)C(=O)C=C 1875370256 IAJNRAXGZXQPOJ-ZDUSSCGKSA-N 278.352 0.566 30 50 CCEA C#CCN(C)CCNS(=O)(=O)c1ccccc1 170611968 GFFBJOREDLCECD-UHFFFAOYSA-N 252.339 0.530 30 50 CCEA CS(=O)(=O)N1CCN(Cc2ccc(F)c(C#N)c2)CC1 160596931 UPYADASRDCXLOT-UHFFFAOYSA-N 297.355 0.775 30 50 CCEA Cc1ncn(Cc2cc(Cl)n(C)n2)c(=O)c1C#N 2325783654 QWLILSLIQBAZQY-UHFFFAOYSA-N 263.688 0.859 30 50 CCEA Cn1ncc(C(=O)N[C@@H]2C[C@H](CN)C2(C)C)c1C#N 2325800113 PWZBDJUDYPSMSK-LDYMZIIASA-N 261.329 0.395 30 50 CCEA N#Cc1nccnc1N1CCN(c2ccncc2)C[C@@H](O)C1 97757909 UMSLWBJGNZLKRF-CYBMUJFWSA-N 296.334 0.431 30 50 CCEA COC(=O)c1c[nH]c(S(=O)(=O)CCCC#N)n1 225742127 NHSAKXKSILRGJZ-UHFFFAOYSA-N 257.271 0.274 30 50 CCEA CN(C)[C@@H]1CCCN(/C(O)=N/CCc2cnccn2)C1 329368531 JFBBUSFQICTCFC-CYBMUJFWSA-N 277.372 0.959 30 50 CCEA O=[N+]([O-])/N=C1\NCOCN1Cc1cnc(Cl)s1 34022409 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in-vitro C[C@H](CC(N)=O)N(C)Cc1cc(C#CCO)cs1 952862100 LYFDSILWVDRNCE-SNVBAGLBSA-N 266.366 0.788 30 50 CCEA CC(C)(C)N1C[C@@H](C(O)=Nc2nn[nH]n2)CC1=O 328911696 GQDFADCUIIEQOY-LURJTMIESA-N 252.278 0.435 30 50 CCEA Cc1cc(C#N)c(O)nc1C(=O)NC[C@H]1CCCO1 1298133273 DVTWUQTYZUCWEN-SNVBAGLBSA-N 261.281 0.876 30 50 CCEA CCN1N=C[C@H](C(=O)Nc2ccc(C#N)cc2)C1=O 1875387128 QEGWOEGAAVEEBW-LLVKDONJSA-N 256.265 0.961 30 50 CCEA COC(=O)/C(C(C)=O)=C(/N)NC(=O)Nc1ccccc1 1776111401 UMRQDOLLQNSCEI-KHPPLWFESA-N 277.280 0.740 30 50 CCEA N#CC1CN(C(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)C1 594364490 FIKYADMIJLDHIJ-INIZCTEOSA-N 283.331 0.816 30 50 CCEA N#Cc1nccnc1N1CCN([C@H]2CCSC2)CC1 372459888 KJYZXGQPPJYABT-NSHDSACASA-N 275.381 0.976 30 50 CCEA CCOC(=O)CNc1oc(CC(=O)OC)nc1C#N 2050024806 YIRMEDJWTJUUIG-UHFFFAOYSA-N 267.241 0.237 30 50 CCEA CC(C)N1C(=O)N[C@]2(CCN(c3cnccc3C#N)C2)C1=O 364304471 OBMCUFYGULZEIK-HNNXBMFYSA-N 299.334 0.862 30 50 CCEA N#Cc1cc(F)cc(C(=O)N2CCOC[C@H](CO)C2)c1 77437549 ZMXMMTFUBPIRKH-NSHDSACASA-N 278.283 0.778 30 50 CCEA Cc1cc(C)n(CC(=O)N2CCN(C3CC3)[C@H](C#N)C2)n1 376512564 LDOUTZZXTCXCQY-CQSZACIVSA-N 287.367 0.699 30 50 CCEA CC[C@H](C)N(C)CCN/C(N)=N/C[C@H]1CCCO1 246118142 KOBMXUHBYHEMJU-NWDGAFQWSA-N 256.394 0.800 30 50 CCEA N#Cc1cccc(C(=O)N[C@@H]2CCOC[C@H]2OCCO)c1 222548142 FQFJKSOHKGRJIK-ZIAGYGMSSA-N 290.319 0.454 30 50 CCEA C=CCC(O)(CC=C)CNC(=O)CN1CCN(CC)CC1 670444724 RBVLUCSPTITBTM-UHFFFAOYSA-N 295.427 0.623 30 50 CCEA O=C(NCCN1CCCCC1)/C(=N\O)c1ccccn1 5018098 RZKZJEMDDOAXJB-LGMDPLHJSA-N 276.340 0.862 30 50 CCEA Cc1cc(C#N)ccc1C(=O)NCC1(CO)COC1 332447258 GBYDJOADQBQMMR-UHFFFAOYSA-N 260.293 0.605 30 50 CCEA N#Cc1cc(Br)ccc1S(N)(=O)=O 116932217 NDOHNVDVNMDLHV-UHFFFAOYSA-N 261.100 0.968 30 50 CCEA Cc1[nH]c(CN2CC[C@]3(CC(=O)NC3=O)C2)cc1C#N 82098509 OASLDEBKYXELCV-AWEZNQCLSA-N 272.308 0.433 30 50 CCEA C=CCN1C[C@@H](C(=O)NCCc2ncc[nH]2)CC1=O 952870387 YWDKXGUTCUZKRO-JTQLQIEISA-N 262.313 0.103 30 50 CCEA C=C[C@@H]1OCC[C@H]1NC(=O)Cn1c(C)c(C)sc1=O 1339027525 DAIBXBWBGLWQGJ-MNOVXSKESA-N 282.365 0.986 30 50 CCEA CN1CCO[C@@H](CN(CC2CC2)c2cnc(C#N)cn2)C1 275685346 MHIGTZJHFMXWLD-CQSZACIVSA-N 287.367 0.895 30 50 CCEA C#CCN(CC=C)C(=O)c1cn(C[C@H]2CCCO2)nn1 12711046 LVOXKQPNXJAMQY-GFCCVEGCSA-N 274.324 0.719 30 50 CCEA CCOC(=O)[C@@H]1CC[C@H](C(=O)OCC)N1CC#N 225775837 ORNGONACTFQIHW-AOOOYVTPSA-N 254.286 0.469 30 50 CCEA CN1CCN(CC(=O)Nc2ccccc2C#N)CC1 19846714 ARZGTAWJMDWBLV-UHFFFAOYSA-N 258.325 0.744 30 50 CCEA CS(=O)(=O)CC1(CNc2cc[nH]c(=N)c2C#N)CC1 2325861328 MWRRJTAPXYGWIE-UHFFFAOYSA-N 280.353 0.603 30 50 CCEA C=CCOc1nc(N(C)C)nc(N2CCOCC2)n1 2829059 XECHROHJPSLMGX-UHFFFAOYSA-N 265.317 0.339 30 50 CCEA C#C[C@@H](NC(=O)NCCC(=O)NCCC)C(C)C 225590466 WSWUOQGMHOQYIW-LLVKDONJSA-N 253.346 0.860 30 50 CCEA CN=c1[nH]nc(C/C(O)=N/[C@@H]2[C@H]3COC[C@H]32)s1 330063882 QKDBGRLKSMYUIY-KPCSLPGQSA-N 254.315 0.146 30 50 CCEA N#Cc1cccc(NC(=O)NCc2nc(N)n[nH]2)c1 178367364 HIPFCJFJNSXTGE-UHFFFAOYSA-N 257.257 0.580 30 50 CCEA CN1C[C@H]2COC[C@@H]1CN(Cc1c[nH]c(C#N)c1)C2 1940197290 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COCCn1cc(CN2CCN(C3CC3)[C@H](C#N)C2)cn1 371327183 MEKIYYSKEYAJEG-OAHLLOKOSA-N 289.383 0.702 30 50 CCEA CNC(=O)[C@H]1CCCCN1C(=O)c1ccnc(C#N)c1 280302622 OHDLJFGQJLTXST-GFCCVEGCSA-N 272.308 0.694 30 50 CCEA COc1ccc2c(c1)OC[C@@H]2CC(=O)N[C@H](C#N)CO 597741390 HPDLZZZYZVILOA-VHSXEESVSA-N 276.292 0.562 30 50 CCEA C=CCSCC(=O)N1CC[C@@H](O)C[C@H]1C(=O)OC 209862707 KBAMBASVYMACFV-ZJUUUORDSA-N 273.354 0.431 30 50 CCEA COC(=O)[C@@H](CC#N)NC(=O)OBr 4576828 ALLNSKPLLAROMH-SCSAIBSYSA-N 251.036 0.478 30 50 CCEA C[C@H]1COCCN1CC/N=C(/O)c1ccnc(O)c1 330513705 GRNDHVCXJVNPNH-JTQLQIEISA-N 265.313 0.813 30 50 CCEA CC(=O)N1CCN(Cc2cccc(C#N)c2)C[C@H](O)C1 92028250 JPZGTVFMOJDWBW-HNNXBMFYSA-N 273.336 0.583 30 50 CCEA CCS(=O)(=O)C[C@@H](C)N(C)c1cc(C#N)nc(C)n1 585133121 UUTPVUJWFSDROP-SECBINFHSA-N 282.369 0.916 30 50 CCEA CC(=O)[C@H]1C(=O)c2ccccc2S(=O)(=O)N1CC#N 101363584 UQHUHGBVFCNMLC-NSHDSACASA-N 278.289 0.355 30 50 CCEA Cc1nc(C(C)(C)N/C(O)=N/C[C@@H]2CN(C)CCO2)no1 329135046 GDNQSRHWXSQLAL-SNVBAGLBSA-N 297.359 0.447 30 50 CCEA CCN1CCC[C@@H]1CN/C(N)=N/Cc1cccnc1 252540390 PIPJCSQNGZNDLC-CYBMUJFWSA-N 261.373 0.970 30 50 CCEA CN1C2(CCC2)COC[C@]1(CO)CN[C@H]1CC[C@@H](C#N)C1 527949408 LBRUFDZQPVQCMF-IJEWVQPXSA-N 293.411 0.884 30 50 CCEA C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cccc(C#N)n1 589462596 DDMDTQMIRIYONM-WPRPVWTQSA-N 258.281 0.350 30 50 CCEA CN(C)CCCCCNCCCNC(=O)/C=N\O 13119582 MZYXDRYPRHHPRB-PTNGSMBKSA-N 258.366 0.274 30 50 CCEA CNC(=O)[C@@]1(COC)CCCN1C(=O)C#CC(C)(C)C 818519741 OLHFBOXQSXOYPL-HNNXBMFYSA-N 280.368 0.790 30 50 CCEA Cc1nc(C(=O)NC[C@@H]2CNC(=O)O2)ccc1C#N 253392257 HZCSYALWHSFSTG-SECBINFHSA-N 260.253 0.100 30 50 CCEA O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1 1728514 AIHIHVZYAAMDPM-MRVPVSSYSA-N 259.239 0.699 30 50 CCEA in-vitro N#C[C@@H]1[C@H](O)NC(=S)N[C@H]1c1ccccc1F 4761677 GRICPDYVLOGEDM-HGNGGELXSA-N 251.286 0.803 30 50 CCEA CN1CC(=O)OB([C@H](C=O)c2ccc(F)cc2)OC(=O)C1 170167364 AGTZPMVTUREMCY-LLVKDONJSA-N 293.059 0.167 30 50 CCEA CC[C@H](C)N/C(=N/C)NC[C@@H]1CN2CCC[C@H]2CO1 252474495 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C[C@H](O)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O 254827993 DCIGSIDBQJGGKW-YFKPBYRVSA-N 298.211 0.736 30 50 CCEA CC1(C)OB(c2ccc(S(N)(=O)=O)c(N)c2)OC1(C)C 694963920 VWVORVHBPHCYAK-UHFFFAOYSA-N 298.173 0.215 30 50 CCEA CC#CC(=O)N[C@@H]1CCC[C@H]1N1CCCN(C)CC1 1875363119 PMPCNHBNMJHFJU-ZIAGYGMSSA-N 263.385 0.685 30 50 CCEA C#CCCC1(CCC(=O)N2CC3CC2(C(N)=O)C3)N=N1 952883306 TVVMKABBAMXVSM-UHFFFAOYSA-N 274.324 0.818 30 50 CCEA C#CCCC1(CCC(=O)N2CC[C@@](O)(C(=O)O)C2)N=N1 952879392 PIZPWRRLWKFCAT-LBPRGKRZSA-N 279.296 0.390 30 50 CCEA CC1(C)OB(c2cccc(C(=O)NCCO)c2)OC1(C)C 169794577 UGQVQMMBKIVZDS-UHFFFAOYSA-N 291.156 0.708 30 50 CCEA in-vitro CC1(C#N)CCN(C(=O)CN2CCCC[C@H](O)C2=O)CC1 591714256 NSAFCINVRYCCDW-LBPRGKRZSA-N 293.367 0.512 30 50 CCEA CN(C)c1nc(SCC#N)nc(N2CCOCC2)n1 2850876 NGJYKIDFZSIECM-UHFFFAOYSA-N 280.357 0.390 30 50 CCEA C=C(C)C(C)(C)C(=O)NCCNS(=O)(=O)CC 424588963 YFQZQNBAHBTWRJ-UHFFFAOYSA-N 262.375 0.644 30 50 CCEA Cn1nnc2c(C(=O)N3CC(C)(C#N)C3)ccnc21 328666426 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257.340 0.556 30 50 CCEA C=CCN(C(=O)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 330464674 DZBWKTMGUITXQL-SECBINFHSA-N 269.326 0.225 30 50 CCEA C=CCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12 13540584 DGPFMXPLAMFWKP-UHFFFAOYSA-N 259.269 0.170 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCN[C@H](C)C1 116152819 HGUPEJQGYFZLBS-LLVKDONJSA-N 279.365 0.849 30 50 CCEA CC(C)(C)c1noc(Cn2cc(C#N)c(O)nc2=O)n1 874434585 VYZNBSPWSCCHTL-UHFFFAOYSA-N 275.268 0.549 30 50 CCEA C[C@@H]1C[C@@H]1N1C[C@@H](/N=C(/O)N2CC(O)(C3CC3)C2)CC1=O 329299649 VEHHYVRJJXDYPN-USWWRNFRSA-N 293.367 0.366 30 50 CCEA CO[C@@H]1C[C@@H](CO)N(C(=O)COc2ccccc2C#N)C1 284738824 DWVONTPSABNLGJ-QWHCGFSZSA-N 290.319 0.545 30 50 CCEA COCCn1ccnc1CN1CCn2nc(C#N)cc2C1 584897180 FVSZFQPAFNZSRE-UHFFFAOYSA-N 286.339 0.613 30 50 CCEA COCCn1cnnc1[C@@H](C)NCc1c[nH]c(C#N)c1 952868679 CNDLLVHVTSUKSV-SNVBAGLBSA-N 274.328 0.975 30 50 CCEA C[C@@]12CN(C(=O)Cn3cnc(C#N)n3)C[C@H]1[C@@H]1C=C[C@H]2C1 562934952 IPLVOOIAQSZXSX-YXMPFFBPSA-N 283.335 0.820 30 50 CCEA O=C1NC(=S)NC(=O)C1=NNc1ccccc1Cl 5687406 PTNUIFBDZNZOGJ-UHFFFAOYSA-N 282.712 0.639 30 50 CCEA C=C(Br)Cn1cnc2c(nnn2C)c1=O 842587655 HAVZAMQVHMMHEY-UHFFFAOYSA-N 270.090 0.434 30 50 CCEA COC[C@](C)(CCO)/N=C(/O)c1cnn(C)c1C 330740301 OZGAUTWRIHZHPG-LBPRGKRZSA-N 255.318 0.821 30 50 CCEA O=C1C[C@H](S(=O)(=O)O)c2ccccc2/C1=N/O 2913588 XGYNQVLREHBPNE-BLUPIXKYSA-N 255.251 0.767 30 50 CCEA C[C@H]1C[C@@H](C)C(=O)C(=C(N)CC2CC(=O)NC(=O)C2)C1=O 102606026 RRHYVHRSJLCXJO-OCAPTIKFSA-N 292.335 0.456 30 50 CCEA Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(N)(=O)=O 307427142 YPRROIPUQWCHFZ-UHFFFAOYSA-N 297.185 0.942 30 50 CCEA COC(=O)c1ccc(S(=O)(=O)N(C)CC#N)cc1OC 225632595 NKNUEUQUGYUCNS-UHFFFAOYSA-N 298.320 0.626 30 50 CCEA OCC(CO)(CO)/N=C\c1c(O)ccc2ccccc12 13130779 FCOBRBNHDSNMTB-APSNUPSMSA-N 275.304 0.680 30 50 CCEA C=CCN1CCCN(C(=O)COCCOC)CC1 1195320941 CGGIHKVZFIVGIW-UHFFFAOYSA-N 256.346 0.370 30 50 CCEA O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccncc2)C1 1209316 CBKXCUCWYQIVQI-SRMXYGTFSA-N 298.393 0.067 30 50 CCEA Cc1ccc(C(=O)O/N=C(\N)c2nonc2N)cc1 5413583 SKRRICRMAHOXOU-UHFFFAOYSA-N 261.241 0.438 30 50 CCEA CC(C)N1C(=O)[C@]2(CCNC2)NC1=NC(=O)OC(C)(C)C 328578895 ZCNDMBYJUMGQEG-CQSZACIVSA-N 296.371 0.850 30 50 CCEA COCC#CCn1cnc2c(cnn2C2CC2)c1=O 919336193 NNQSUXRAMMPFQQ-UHFFFAOYSA-N 258.281 0.578 30 50 CCEA Cn1nncc1S(=O)(=O)N(CCC#N)CC1CC1 333314263 OMGLQZWFHSIMOC-UHFFFAOYSA-N 269.330 0.129 30 50 CCEA COc1ccc(CN/C=C2/C(=O)CNC2=O)cc1OC 103547345 YKOLHRVAYHUQLE-YFHOEESVSA-N 276.292 0.376 30 50 CCEA O/C(=N/[C@H]1CCc2nc[nH]c2C1)N[C@@H]1[C@H]2COC[C@H]21 329625952 SZJPYTLBQQGFKN-APOZVJGGSA-N 262.313 0.415 30 50 CCEA C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NCC#N 285994073 PHXWFTHTFDVUPT-RISCZKNCSA-N 287.319 0.442 30 50 CCEA CC(=O)[C@@H]1[C@H]2[C@H]3O[C@H]3[C@@H]3[C@@H]2[C@H]2[C@H]1[C@@H]1O[C@H]1[C@H]2[C@H]3C(C)=O 254763758 HYMWUTKIJJGHKZ-JVIXRQDMSA-N 274.316 0.683 30 50 CCEA CC#CC(=O)NCc1ccc(S(=O)(=O)NC2CC2)cc1 1875363037 YWLVBYRVFHGGBM-UHFFFAOYSA-N 292.360 0.767 30 50 CCEA CCS(=O)(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1 169936301 MIFWZDZTMHOMRV-UHFFFAOYSA-N 285.174 0.985 30 50 CCEA in-vitro CN(C)/C=N\S(=O)(=O)c1ccc(CO)c(F)c1 202288789 DZBQCRTUHHDRLD-GHXNOFRVSA-N 260.290 0.597 30 50 CCEA N#C[C@H]1CC[C@@H](NC(=O)N2C[C@H](CO)OCC23CC3)C1 2325799477 ASBKGMANFCLPPX-QJPTWQEYSA-N 279.340 0.614 30 50 CCEA CCOC(=O)[n+]1cn(/N=C/NCc2ccccc2)cn1 4829557 BUNJZSNRHNYYBN-UHFFFAOYSA-N 274.304 0.756 30 50 CCEA COc1ncc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cn1 72140347 NCSLTFRYYJRQBT-UHFFFAOYSA-N 296.334 0.989 30 50 CCEA N#Cc1c[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCCCC2)c1 426678219 WRXPPSBKIHPKSS-KBPBESRZSA-N 288.351 0.869 30 50 CCEA N#Cc1ccc(F)cc1CN1CCC[C@](O)(CC(N)=O)C1 591646443 WFVBHDPIFXPQNX-HNNXBMFYSA-N 291.326 0.900 30 50 CCEA C=CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 6146463 WLBJNRLDFXGGIG-UHFFFAOYSA-N 254.311 0.974 30 50 CCEA O/C(=N/CCN1CCCOCC1)[C@H]1CCc2nn[nH]c2C1 329028787 KRHUPGSBCFHSHH-NSHDSACASA-N 293.371 0.588 30 50 CCEA CCOCC(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1 82091757 HJJGCVPWEAJVSN-UHFFFAOYSA-N 287.319 0.770 30 50 CCEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C#CC(C)(C)C)C2 952848481 NTOFFMWDJYFQGC-WBMJQRKESA-N 292.379 0.647 30 50 CCEA C[C@H](NC(=O)CC#N)c1ccc(-c2nn[nH]n2)cc1 888093667 AXVFDAKZXRXITG-QMMMGPOBSA-N 256.269 0.958 30 50 CCEA Cc1cccc(S(=O)(=O)N2CCNC[C@H]2C)c1C#N 193357503 HXSHZVIUEXKOGU-LLVKDONJSA-N 279.365 0.849 30 50 CCEA N#Cc1nccnc1NCCN1CCC[C@H](CO)C1 1506396148 OIMOIFSWTZNCNU-NSHDSACASA-N 261.329 0.464 30 50 CCEA C#CCCC1(CCC(=O)N[C@@H]2C[C@@H](O)C[C@@H]2C(=O)O)N=N1 1616032150 RLTMZIZUMZHOPU-GARJFASQSA-N 293.323 0.682 30 50 CCEA O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]2O[C@@H]32)cc1 1775971595 WSDFWCIMZARLGY-GMEFYDFLSA-N 296.304 0.755 30 50 CCEA CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1 5239050 QGXTYKLSSNORLD-UHFFFAOYSA-N 267.310 0.859 30 50 CCEA CC(O)=Nc1ccn([C@@H]2CCN([C@H]3CCN(C)C3=O)C2)n1 328644903 ZNEDUDNWSGYNNT-NEPJUHHUSA-N 291.355 0.969 30 50 CCEA COCCCn1cnnc1CNC(=O)c1cc(C#N)c[nH]1 426491064 OUGDHBNBVWLCQW-UHFFFAOYSA-N 288.311 0.444 30 50 CCEA COc1cccc([C@@H]2[C@@H](C#N)C(=O)NC(=O)[C@H]2C#N)c1 257356346 HNZLUSPYRZTSDQ-ZSBIGDGJSA-N 269.260 0.715 30 50 CCEA CNC(=O)C1(C)CCN(C(=O)c2cc(C#N)c[nH]2)CC1 299787302 SOLZKZSQUSQOQG-UHFFFAOYSA-N 274.324 0.875 30 50 CCEA C#CCn1nc2n(c1=O)C(=O)N(c1ccc(F)cc1)C2 1547200929 OSYKQGQEQMJNCM-UHFFFAOYSA-N 272.239 0.805 30 50 CCEA CNC(=O)C[C@]1(O)CCCN(c2ccc(C#N)c(C)n2)C1 591619770 HBSPKVPQZVRSNX-OAHLLOKOSA-N 288.351 0.729 30 50 CCEA CO[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H]1OC 300180301 QTQATRBZXBPRDU-STQMWFEESA-N 296.348 0.593 30 50 CCEA CN(CC(N)=O)C[C@@H]1CN(c2ccc(C#N)cc2)CCO1 275858471 XJOMYIQWSQPHTI-CQSZACIVSA-N 288.351 0.181 30 50 CCEA CC(=O)Nc1ccc(N/N=C2/C(=N)NN=C2N)cc1 5829767 IHAMPPARILYWJA-UHFFFAOYSA-N 259.273 0.266 30 50 CCEA N#Cc1nccnc1N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3 2356151456 JDPPUTGCPMLQDX-IHOMSZDFSA-N 272.308 0.324 30 50 CCEA N#CC1CC(NC(=O)c2cc3c(=O)[nH]ccn3n2)C1 1875331211 VETZWJWMCKRROC-UHFFFAOYSA-N 257.253 0.055 30 50 CCEA C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2C(=O)[C@@H]1C 2332924358 YPPCGWHKBGMPOF-ZAXUTEHKSA-N 276.288 0.174 30 50 CCEA C=C(C)CS(=O)(=O)N1C[C@@H](C(=O)O)C[C@@H](C)C1 263290471 YQXIBWYXFYTERX-ZJUUUORDSA-N 261.343 0.935 30 50 CCEA C=CCC(O)(CC=C)CN1C[C@@H](C(=O)O)CC1=O 65453988 UYFZHSVQIGIPII-JTQLQIEISA-N 253.298 0.803 30 50 CCEA Cc1ncoc1/C(O)=N/C[C@H]1CCCN1S(C)(=O)=O 328836966 XQLQQPXTOAFDTJ-SECBINFHSA-N 287.341 0.712 30 50 CCEA Cc1cnn(CCC(=O)N2CCn3nc(C#N)cc3C2)c1 670454117 GFKNMXCTWIAWOS-UHFFFAOYSA-N 284.323 0.692 30 50 CCEA CC1(C)OB(c2ccc(S(C)(=O)=O)nc2)OC1(C)C 169747534 SCUZUURDIKSGEK-UHFFFAOYSA-N 283.158 0.784 30 50 CCEA in-vitro N#Cc1ccc(N2CC[C@](O)(Cn3ccnn3)C2)cn1 585788983 PTSXCISURSANDB-CYBMUJFWSA-N 270.296 0.186 30 50 CCEA COCCN1CC[C@@H](CN(C)C(=O)c2cc(C#N)c[nH]2)C1 584890613 ZOKBUYRPPHXRHM-LBPRGKRZSA-N 290.367 0.927 30 50 CCEA CC#CC(=O)NCCN1CCN(Cc2ccccc2)CC1 277405381 LHVNYQHNRPCUQL-UHFFFAOYSA-N 285.391 0.944 30 50 CCEA CC(=O)NC1=C(N(C)C)C(=O)c2ccccc2C1=O 4957481 AJVZJOJLKIJJTR-UHFFFAOYSA-N 258.277 0.975 30 50 CCEA C#CCN(CC#C)Cc1nnnn1CC1CCOCC1 365633685 LQNJCSCFVAIXHT-UHFFFAOYSA-N 273.340 0.168 30 50 CCEA CN1CC(=O)OB([C@@H](C=O)c2ccc(F)cc2)OC(=O)C1 170167362 AGTZPMVTUREMCY-NSHDSACASA-N 293.059 0.167 30 50 CCEA N#Cc1cccc(CN[C@H]2COC[C@H]2n2ccnn2)c1 284817666 NXQPDJHUYLFANO-UONOGXRCSA-N 269.308 0.879 30 50 CCEA N/C(O)=N/S(=O)(=O)OCC(Cl)(Cl)Cl 44583861 QYUJBOJJEGIBCJ-UHFFFAOYSA-N 271.509 0.491 30 50 CCEA C[C@@H]1C[C@H](NC(=O)[C@@]2(C#N)C[C@H]3C=C[C@H]2C3)C(=O)O1 1875341354 PYCHEYLQXXYZQQ-ADADXYTCSA-N 260.293 0.913 30 50 CCEA C#CC(C)(C)N(C)C(=O)Cn1cc([N+](=O)[O-])cn1 408515018 IFJCDUXFOYUATH-UHFFFAOYSA-N 250.258 0.662 30 50 CCEA CC1(NS(=O)(=O)c2ccc(C#N)nc2)CCOCC1 124214228 QPQGADPMRYPXGY-UHFFFAOYSA-N 281.337 0.801 30 50 CCEA N#Cc1cncc(N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)n1 1875398543 VICRHCZSDGBQRB-RAIGVLPGSA-N 284.323 0.796 30 50 CCEA N#Cc1ccc(N2CCC[C@@](O)(CC(N)=O)C2)cc1 591620415 WRWVXAXNGORPIF-CQSZACIVSA-N 259.309 0.765 30 50 CCEA C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2C(=O)[C@H]1C 2332924356 YPPCGWHKBGMPOF-KMPDNFGDSA-N 276.288 0.174 30 50 CCEA COCCN(CCC#N)S(=O)(=O)N(C)[C@@H](C)CC#N 253397766 WJPAVPIIRURXPJ-NSHDSACASA-N 288.373 0.327 30 50 CCEA C=CCn1c(CNC)nnc1SCC(=O)NC 426370869 XWNWWQBIRUTNHM-UHFFFAOYSA-N 255.347 0.022 30 50 CCEA N#CC1(c2ccc(C(=O)N3CCOC[C@H]3C(N)=O)cc2)CC1 180576750 KYJMMXLTEWHMPT-ZDUSSCGKSA-N 299.330 0.568 30 50 CCEA C[C@H]1CCO[C@H]1CCn1cnc2ncc(C#N)c(=O)n21 1875291173 QGPDAOZXACNREY-ONGXEEELSA-N 273.296 0.578 30 50 CCEA C#C[C@@H](NC(=O)CNC(=O)C(C)(C)C)[C@@H]1CCOC1 170600941 QSDTWPNIDYKAEE-GHMZBOCLSA-N 266.341 0.303 30 50 CCEA N#Cc1cc2n(n1)CCCN(CC[C@H]1COCCO1)C2 1775979165 IVWVRDZISRVMBF-AWEZNQCLSA-N 276.340 0.766 30 50 CCEA C=CCOCCNC(=O)N1CC[C@H]2CCN(C)C[C@H]21 253424944 YMPFVYQCQKDHDT-CHWSQXEVSA-N 267.373 0.925 30 50 CCEA N#Cc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)cn1 372429443 BLNNSJSXGGVPPV-WPRPVWTQSA-N 285.300 0.047 30 50 CCEA C=C[C@@](C)(O)C(=O)N1CCC(OCCCN(C)C)CC1 408522342 HUDCOZBDPNKTKW-OAHLLOKOSA-N 284.400 0.883 30 50 CCEA Cc1ccnc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)c1C#N 599113666 CFEITFKJZJOZJN-ZIAGYGMSSA-N 299.334 0.624 30 50 CCEA C=CCN(Cc1cc(O)nc(O)n1)[C@@H]1CCS(=O)(=O)C1 1529187705 XRQJAPUPODDKDN-SNVBAGLBSA-N 299.352 0.063 30 50 CCEA CCOC(=O)/C(C(=O)c1ccccc1)=C(/N)NCCO 12731597 GZRODWCNJYFEAS-QBFSEMIESA-N 278.308 0.185 30 50 CCEA CN(C)[C@@H]1CN(Cc2ccncc2C#N)C[C@@H]1n1ccnn1 859759933 RBMIPMLIAQLBHL-CABCVRRESA-N 297.366 0.532 30 50 CCEA CN(CCn1cccn1)C(=O)c1ccc(C#N)cn1 110431802 NAVNKWLLGIMYAF-UHFFFAOYSA-N 255.281 0.922 30 50 CCEA COc1ccc(N2C(=O)C[C@@H](NCC#N)C2=O)cc1 100560592 WMJPVVICYJWRKE-LLVKDONJSA-N 259.265 0.440 30 50 CCEA C#CCN(CC=C)C(=O)c1cn(C[C@@H]2CCCO2)nn1 12711042 LVOXKQPNXJAMQY-LBPRGKRZSA-N 274.324 0.719 30 50 CCEA N#CCC(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1 331060454 NLRSMRFZSACDKX-UHFFFAOYSA-N 286.335 0.343 30 50 CCEA Cc1n[nH]c(C)c1CC(=O)N1CCN(C2CC2)[C@@H](C#N)C1 369220583 TXBOSVZEPVOJPF-ZDUSSCGKSA-N 287.367 0.768 30 50 CCEA CC(C)CN(CC(=O)O)S(=O)(=O)c1ccc(C#N)nc1 159692984 MOIBHHKWWFSQBH-UHFFFAOYSA-N 297.336 0.685 30 50 CCEA Cc1nc([C@@H](NC(=O)[C@@H]2CO2)c2ccccc2)no1 1875373155 VEKGTSQTVRAMJP-QWRGUYRKSA-N 259.265 0.982 30 50 CCEA C#C[C@@H](CO)NS(=O)(=O)c1ccc(OC)cc1C 585142358 UFDQIFHVUJQSKE-JTQLQIEISA-N 269.322 0.276 30 50 CCEA CCc1nc(SCC(=O)OC)[nH]c(=O)c1C#N 5239051 FUHWVQUNPOSPRQ-UHFFFAOYSA-N 253.283 0.469 30 50 CCEA Nn1cnnc1N/N=C/c1cc(Cl)ccc1O 5034800 JMYDZFXLXKHKDX-UUILKARUSA-N 252.665 0.797 30 50 CCEA Cc1cc(=NC[C@@H]2CN(C)CCO2)[nH]c(C)c1C#N 396411742 MKALQTGOSWDWGV-GFCCVEGCSA-N 260.341 0.735 30 50 CCEA CS(=O)(=O)OC[C@@H]1CN(Cc2ccccc2)CCO1 139397598 KVFPQUGXJZTXEG-ZDUSSCGKSA-N 285.365 0.864 30 50 CCEA C#CCN(C)CCCNC(=O)c1ccc(C(N)=O)cc1 294123278 ZXQXGKYPMQRRLZ-UHFFFAOYSA-N 273.336 0.470 30 50 CCEA COc1cc(C=NNC(N)=S)c([N+](=O)[O-])cc1OC 245240516 YQHFMQFTTFVZBA-UHFFFAOYSA-N 284.297 0.779 30 50 CCEA Cc1nc(N2CCO[C@H](C)[C@H]2C(N)=O)c(Cl)cc1C#N 296343063 QMLDITZYQWDSMY-KCJUWKMLSA-N 294.742 0.994 30 50 CCEA C=CCn1c(CN)nnc1S[C@@H](CC)C(=O)N(C)C 534669741 RVHXDBZTQRBRMJ-VIFPVBQESA-N 283.401 0.882 30 50 CCEA COC[C@@H](O)CNC(=O)c1cccc(C#CC(C)(C)O)c1 952969663 ALOQLZQHCBIDOC-AWEZNQCLSA-N 291.347 0.546 30 50 CCEA Cc1nc(N2CCOCC2)sc1C(=O)N1CC(C#N)C1 1857736405 SKTNNGIHMBAITD-UHFFFAOYSA-N 292.364 0.884 30 50 CCEA Cc1c(C(=O)N2CC(C#N)C2)nnn1Cc1ccncc1 590491621 FFAOMCWNWKBNRF-UHFFFAOYSA-N 282.307 0.625 30 50 CCEA C=C[C@@H]1OCC[C@H]1NC(=O)NC[C@H]1CC(=O)N(C2CC2)C1 1122021743 NYYQLEOITYNVSU-RTXFEEFZSA-N 293.367 0.640 30 50 CCEA NC(=O)c1cc(C/N=C(/O)[C@@H]2CCCN2C2CC2)on1 330245169 XODYLLQGXHUPEC-NSHDSACASA-N 278.312 0.857 30 50 CCEA C=CCNC(=O)[C@H](C)N1CCN(C[C@H](C)O)[C@@H](C)C1 247108694 IUPBQWZCIKAKSG-AVGNSLFASA-N 269.389 0.064 30 50 CCEA N#Cc1ccc(C(=O)N[C@H]2CC[S@@](=O)C2)s1 408306144 PGFQZVHTGKVBTN-HYORBCNSSA-N 254.336 0.871 30 50 CCEA C[S+](C)c1c(O)[nH]c(=O)n(Cc2ccc(F)cc2)c1=O 4820214 MWNAKNVBBWFZQQ-UHFFFAOYSA-O 297.331 0.666 30 50 CCEA COC(=O)[C@]12[C@H]3C[C@H]4[C@@H]5[C@@H](/C(=N\NC(=N)S)[C@H]41)[C@H]2[C@H]53 253416801 PQMUMSSLRMKIMB-FUQNRBDMSA-N 277.349 0.727 30 50 CCEA Cc1cnn([C@@H]2[C@@H](Nc3nc(C)cc(C#N)n3)C[C@H]2O)c1 886079258 OZNKODGUHMFZMV-YNEHKIRRSA-N 284.323 0.948 30 50 CCEA CC#CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H](N(C)C)C1 854632079 CHBXJUCTDFNHQE-KBPBESRZSA-N 293.411 0.703 30 50 CCEA C=CCO[C@@H]1OC[C@H](O)[C@H](OCc2ccccc2)[C@H]1O 257359257 ZHOCMCXRUZOOQC-LJISPDSOSA-N 280.320 0.853 30 50 CCEA Cc1csc(C/N=C(\N)NCCCN2CCOCC2)n1 170909447 ZGMYNGGTACMOAB-UHFFFAOYSA-N 297.428 0.578 30 50 CCEA CN1CCN(NC=C2C(=O)CC(C)(C)CC2=O)CC1 436379 NKMWQSMETDOQBR-UHFFFAOYSA-N 265.357 0.581 30 50 CCEA CC#CC(=O)N[C@H]1CCN(C(=O)COc2ccccc2)C1 282491210 MMTDDLZANCPHFC-ZDUSSCGKSA-N 286.331 0.806 30 50 CCEA N#Cc1ccc(N2CCC[C@H]2Cn2cncn2)nn1 611240631 KQPYUGDHHBZLNG-NSHDSACASA-N 255.285 0.609 30 50 CCEA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@@H]3O[C@H]3[C@H]12 254514068 QLHSLXIBVPVVQW-GAURVVSWSA-N 295.298 0.480 30 50 CCEA C=C1COC[C@H]1NC(=O)N1CC(O)(c2ccccc2)C1 1875278652 RLFJDTUVLGUGIL-CYBMUJFWSA-N 274.320 0.854 30 50 CCEA COCCCNC(=O)CN(C)c1ccc(C#N)cn1 170627556 IXEYKOGSAQWODB-UHFFFAOYSA-N 262.313 0.542 30 50 CCEA CC1(C)CC(=O)C(=CN[C@H](CC(=O)O)C(=O)O)C(=O)C1 19790772 VSKAAGHROGMFPF-MRVPVSSYSA-N 283.280 0.346 30 50 CCEA biogenic CCN(CCC#N)C(=O)CN1CCC[C@](C)(O)CC1 369392313 SALUGYCJZWKGMA-AWEZNQCLSA-N 267.373 0.985 30 50 CCEA C[C@]1(c2ccccc2)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N 245204599 DUHIKGWFSCWEBA-GNXNZQSNSA-N 253.261 0.880 30 50 CCEA N#Cc1c[nH]c(N2CCC[C@H](c3ncc[nH]3)C2)nc1=N 670441078 AAARRXBZRLYJCX-VIFPVBQESA-N 269.312 0.868 30 50 CCEA O=C1C(Cl)=C(N2CC2)C(=O)C(Cl)=C1N1CC1 1661245 AIRALVUNWBGPDR-UHFFFAOYSA-N 259.092 0.670 30 50 CCEA C[C@@]1(NC(=S)N2CCOCC2)CC[S@@+](=O)(O)C1 334158962 LWYNJDPPWFOBFY-SNVBAGLBSA-P 279.407 0.328 30 50 CCEA CN1CC[C@H]2CN(C(=O)c3ccc(C#N)nc3)C[C@H]21 252485222 GPFOCXUVMPDCEK-WCQYABFASA-N 256.309 0.729 30 50 CCEA CC(=O)NCCNC(=O)c1ccc(C#CC(C)(C)O)o1 820580654 NTYZSMRKQDKFQA-UHFFFAOYSA-N 278.308 0.268 30 50 CCEA C[C@@]1(C#N)CCCN(C(=O)[C@H]2CCCN(CC(N)=O)C2)C1 952979024 MOIKCRJMJSJCDG-WFASDCNBSA-N 292.383 0.336 30 50 CCEA CN(c1cc(C#N)cnn1)C1CCN(S(C)(=O)=O)CC1 596158047 NYPWNPWURHSJGT-UHFFFAOYSA-N 295.368 0.208 30 50 CCEA O=C1C(=CNCCN2CCNCC2)C(=O)c2ccccc21 22872452 RJXWASIEWGWTRE-UHFFFAOYSA-N 285.347 0.444 30 50 CCEA Cc1cc(=N/C(O)=N/C[C@@H]2CCn3ccnc3C2)[nH]n1C 328645425 ZQMJJVXAMAIIGC-LLVKDONJSA-N 288.355 0.935 30 50 CCEA CCOC[C@H](O)CNC(=O)c1cc(C#N)cn1C 215596087 CKTWRPYMGMEQBQ-SNVBAGLBSA-N 251.286 0.024 30 50 CCEA C#CCN(C)C/C=C/C(=O)N(C)[C@@H]1CCCCNC1=O 1875387454 IWUXYZXVOHUXRS-BUUCAEBMSA-N 277.368 0.235 30 50 CCEA COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1N 169745661 KYYKGOURQXPERA-UHFFFAOYSA-N 250.107 0.972 30 50 CCEA in-vitro CN1CC[C@](C)(CN(C)c2nc(=N)c(C#N)c[nH]2)C1 670473367 BCWQNYFFQISOPQ-ZDUSSCGKSA-N 260.345 0.539 30 50 CCEA CO[C@H]1C[C@@H](CNC(=O)CC#N)N(c2cc(C)ncn2)C1 952889875 NRLHCZXVXAKOCH-RYUDHWBXSA-N 289.339 0.409 30 50 CCEA C=CCN1CC(=O)N(Cc2nnc3n2CCCCC3)C1=O 170613702 DSXJEVGYDGPILT-UHFFFAOYSA-N 289.339 0.955 30 50 CCEA COc1cc(N2CCN(c3nccnc3C#N)CC2)ncn1 65419974 VXXVDWYHPSLKMH-UHFFFAOYSA-N 297.322 0.473 30 50 CCEA COC(=O)[C@@]12[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@@H]5/C(=N\NC(=N)S)[C@H]42 253416800 PQMUMSSLRMKIMB-FBYODFCOSA-N 277.349 0.727 30 50 CCEA C#CCN1CCCN(C(=O)c2cnc3n2CCOC3)CC1 981376578 ZQVRXXJXTAJDGU-UHFFFAOYSA-N 288.351 0.194 30 50 CCEA N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc2c(c1)B(O)OC2 584956668 FVGRARRBEDMONK-GXFFZTMASA-N 270.097 0.326 30 50 CCEA CCC#CCN1CC[C@H](NC(=O)c2cc(C)on2)[C@@H](O)C1 1565514323 IUHKXDFRQZLTPQ-JSGCOSHPSA-N 291.351 0.561 30 50 CCEA NC(=S)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 100069759 AUTJKSKBEGPKCN-UHFFFAOYSA-N 265.254 0.084 30 50 CCEA CC(=O)N1CC(/N=C(/O)[C@@H](C)CN2CCOCC2)C1 328969707 AVPBYOAQMIVBIZ-JTQLQIEISA-N 269.345 0.142 30 50 CCEA Cn1nncc1/C(O)=N/CC1(S(C)(=O)=O)CCCC1 329108816 IPIRTWJHLHXIFY-UHFFFAOYSA-N 286.357 0.477 30 50 CCEA O/C(=N/C[C@@H]1CN2CCN1CC2)c1snnc1C1CC1 329603375 YKSQNNXEDHCUFU-SNVBAGLBSA-N 293.396 0.720 30 50 CCEA CCOC(=O)[C@H](C#N)NOS(=O)(=O)c1ccc(C)cc1 207385342 QRZXTKMAOUDRDU-NSHDSACASA-N 298.320 0.660 30 50 CCEA CN(C)S(=O)(=O)CCCN1CCC[C@@](C)(C#N)C1 612161454 SUXXRTORMQIAFS-LBPRGKRZSA-N 273.402 0.894 30 50 CCEA OCCC#Cc1ccc(CN2CCC[C@](O)(CO)C2)cc1 216340042 WCGSFOPZNMYZGI-QGZVFWFLSA-N 289.375 0.740 30 50 CCEA Cc1nnc(SCc2cc(F)ccc2C#N)n(N)c1=O 130024835 DVHZQZBCLRTYFZ-UHFFFAOYSA-N 291.311 0.964 30 50 CCEA CC#CC(=O)NCC(C)(C)[C@@H]1COCC12OCCO2 1556979943 PFMQPERLYTWXBJ-NSHDSACASA-N 267.325 0.542 30 50 CCEA Cc1nc(C2=C(N)N(C[C@@H](C)O)CC2=O)sc1C 13689189 WLEBCJHIUHUNFB-ZCFIWIBFSA-N 267.354 0.653 30 50 CCEA CCOC(=O)CCOCC#CCN1CCOCC1 19771543 MJOKYVGUTVIMMI-UHFFFAOYSA-N 255.314 0.292 30 50 CCEA C#CC(C)(C)N1CCN(CC(=O)NCC2CC2)CC1 1875273477 AEVFBDOACNRGHY-UHFFFAOYSA-N 263.385 0.542 30 50 CCEA N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1 101838059 CMTHHOGCMLQNDL-DVZHBHJUSA-N 296.282 0.364 30 50 CCEA biogenic N=C(N/N=C\c1ccncc1)N/N=C\c1ccncc1 32620584 CUHGNQAMKGHBMW-XFQWXJFMSA-N 267.296 0.959 30 50 CCEA C[C@H]1C[C@@H](N2CCOCC2)CN1c1cc[nH]c(=N)c1C#N 1875286717 BYCQRRIPJRQXBX-NWDGAFQWSA-N 287.367 0.665 30 50 CCEA CCNC(=O)C[C@@H]1S/C(=N\N=C\c2ccco2)NC1=O 5101655 YTPVDIFSDYHNSS-DUJAKZANSA-N 294.336 0.727 30 50 CCEA CC#CC(=O)NCCN1Cc2ccccc2OCC1=O 927595420 DNQXKSDVAVYLOA-UHFFFAOYSA-N 272.304 0.547 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(C(=O)Cc2ccc(C#N)cc2)C1 284587512 LXAUGWZHYWUYNW-STQMWFEESA-N 287.319 0.202 30 50 CCEA N=c1[nH]nc(CC/N=C(/O)CN2CCCCCCC2=O)o1 329118163 UVRBEDDBONOVHZ-UHFFFAOYSA-N 295.343 0.774 30 50 CCEA N#Cc1nccnc1N1CC[C@@H]2OCc3cnnn3[C@H]2C1 299796623 PAXRNPKAHMGQIF-RYUDHWBXSA-N 283.295 0.290 30 50 CCEA N#Cc1ccc(NCCNCC(=O)N2N=CC[C@@H]2C#N)nc1 13829391 XNYVGGJJENHRBZ-GFCCVEGCSA-N 297.322 0.065 30 50 CCEA in-vivo C/N=C(/O)NCC(=O)N1CCC[C@H](c2ncc[nH]2)C1 330498266 ABHSJWWOSLVVRP-VIFPVBQESA-N 265.317 0.249 30 50 CCEA N#CCCCN1CCN(CCCC#N)CC(O)C1 331971560 LKMULGLNRMJTHR-UHFFFAOYSA-N 250.346 0.572 30 50 CCEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCO 77436944 MEKIDAXKAGJRPG-NSHDSACASA-N 287.319 0.504 30 50 CCEA CN(C)CC#CCNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 952878635 GVJRWOASTQLAKT-LBPRGKRZSA-N 294.399 0.250 30 50 CCEA N/C(=N/[N+](=O)[O-])N1CCN(C(=O)Nc2ccccc2)CC1 5023049 QWPHBNVYHGTIMY-UHFFFAOYSA-N 292.299 0.343 30 50 CCEA C#CCN(CC#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1 311284001 QLGWVIFTINRKEX-UHFFFAOYSA-N 279.277 0.742 30 50 CCEA CN1CCN([C@H]2CCN(C(=O)c3cc(C#N)c[nH]3)C2)CC1 299784768 IMHSGUSRTDCSMR-ZDUSSCGKSA-N 287.367 0.348 30 50 CCEA C=CC[C@@]1(C(=O)NCCCc2cc(O)n[nH]2)CCCN1 585136484 IAKUBJDBLUZSQO-AWEZNQCLSA-N 278.356 0.862 30 50 CCEA N#Cc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1Cl 168972245 WWYNQVXYCGGMHN-SECBINFHSA-N 285.756 0.933 30 50 CCEA CC1(C)OB(c2cnc(NN)c([N+](=O)[O-])c2)OC1(C)C 170006802 FLQMHWKMKCVGNA-UHFFFAOYSA-N 280.093 0.575 30 50 CCEA N#Cc1ccc(CN2CCO[C@H](Cn3ccnn3)C2)nc1 602908740 QSEGAOQWLDFDES-AWEZNQCLSA-N 284.323 0.446 30 50 CCEA C[C@H](C(=O)N1CCCn2nc(C#N)cc2C1)N(C)C 426535169 NDXIIUAACYASMT-SNVBAGLBSA-N 261.329 0.437 30 50 CCEA CN(C)C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1CO 91562780 IQOZVRNZSJLKHH-HUUCEWRRSA-N 287.363 0.800 30 50 CCEA C[C@](O)(CNC(=O)c1cc(C#N)c[nH]1)C(F)(F)F 270457056 KCKOBSQOHTYJJR-VIFPVBQESA-N 261.203 0.929 30 50 CCEA CN1CCN(S(=O)(=O)CCCC#N)CC1(C)C 585115299 VFEYLONPSVUVMM-UHFFFAOYSA-N 259.375 0.646 30 50 CCEA N#Cc1nc(N2CCCCC2)nc(N2CCOCC2)n1 141482 BEGBRSYHRSOITI-UHFFFAOYSA-N 274.328 0.570 30 50 CCEA aggregator C#C[C@H](C)OC(=O)c1nc(S(C)(=O)=O)n2ccccc12 112687492 VKDWXBIDRHXPSU-VIFPVBQESA-N 292.316 0.916 30 50 CCEA N#CC1(C(=O)N2CCO[C@@H](C(=O)O)C2)CCCC1 237965063 HQUXHMDOPTZLCQ-SECBINFHSA-N 252.270 0.382 30 50 CCEA O=C(O)[C@H](CO)/N=C(\O)c1cncc(Br)c1 82163372 RJEMXVWNQSGPAB-ZETCQYMHSA-N 289.085 0.594 30 50 CCEA C#CCCNC(=O)[C@H]1[C@@H](C2CC2)CCN1C(=O)C=C 1875389092 BKIAPLNDHPYJDB-TZMCWYRMSA-N 260.337 0.939 30 50 CCEA O=C1N=C(O)/C(=N\Nc2ccc3c(c2)OCCO3)C(=O)N1 4070927 SXZFSLFVXURLQG-UHFFFAOYSA-N 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298.383 0.677 30 50 CCEA O/C(=N/[C@@H]1[C@H]2COC[C@H]21)N1CCOC[C@H]1C1CC1 330037798 ZKZCXPILCQXIFV-WHOHXGKFSA-N 252.314 0.656 30 50 CCEA COCCNC(=O)[C@@H](C#N)C(=O)c1cnn2c1CCCC2 179041735 OQDNJBJORBFNAR-JTQLQIEISA-N 290.323 0.304 30 50 CCEA CC#CC(=O)NC[C@H](C(=O)N(C)C)c1ccccc1 1875378978 LOZWHEFBOLAQHB-ZDUSSCGKSA-N 258.321 0.998 30 50 CCEA C=CCn1nc(C)c(C(=O)NC[C@H]2CCNC[C@@H]2O)c1C 1565514414 NHVJBEBUYGJHSY-OLZOCXBDSA-N 292.383 0.386 30 50 CCEA C=CCN1C(=O)NC(=O)/C(=C\c2cccn2C)C1=O 15769819 QIUXKGAQDNVCKQ-CSKARUKUSA-N 259.265 0.673 30 50 CCEA C[C@@H]1CN(C(=O)NCCC#N)C[C@@]2(CCOC2)O1 390833344 GIGKTMLJILFNGN-ZYHUDNBSSA-N 253.302 0.489 30 50 CCEA O=C1CC[C@H](C(=O)c2ccccc2)C(=O)/C1=C/NCCO 100466483 ZHVIHHASVURGMA-GMCKNXKJSA-N 287.315 0.883 30 50 CCEA Cc1[nH]c(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1C#N 584892560 DCLQJGYCSWAWIG-GJZGRUSLSA-N 290.367 0.072 30 50 CCEA C=CCn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C 340874 SVMLUJWVPGNUDD-UHFFFAOYSA-N 266.326 0.721 30 50 CCEA C=C[C@@H](C)NC(=S)NNC(=S)N[C@H](C)C=C 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0.653 30 50 CCEA C#CCCC1(CCC(=O)N2CC[C@](O)(C(=O)O)C2)N=N1 952879391 PIZPWRRLWKFCAT-GFCCVEGCSA-N 279.296 0.390 30 50 CCEA N#Cc1ccc(CN2CC(OCCO)C2)c(F)c1 1615549443 MWPOOYOPLLOELU-UHFFFAOYSA-N 250.273 0.890 30 50 CCEA COCCOC[C@H]1CCN(c2cnc(C#N)cn2)C1 125852898 UVANGKCZKICZBE-NSHDSACASA-N 262.313 0.838 30 50 CCEA Cc1ccnc(N2CCC[C@H]3C(=O)NC[C@H]32)c1C#N 300074327 BSDDTKRVQZXVIT-ZYHUDNBSSA-N 256.309 0.977 30 50 CCEA CC1(C)OB(c2cnc(N3CCOCC3)nc2)OC1(C)C 169747276 HNVAYPJNFUXYII-UHFFFAOYSA-N 291.160 0.612 30 50 CCEA in-vitro N#C[C@@H]1CC[C@H](NC(=O)c2ccc3nn[nH]c3n2)C1 1857532212 PJKUDVCNKRSRRJ-SFYZADRCSA-N 256.269 0.775 30 50 CCEA NC(=NO)c1ccc(I)o1 1857796570 LONSUEFKBIUQIY-UHFFFAOYSA-N 252.011 0.979 30 50 CCEA C[C@H]1OCCN(CCOc2cccc(C#N)c2)[C@@H]1C(N)=O 284896176 FPPJXLDAYWYGQE-RISCZKNCSA-N 289.335 0.512 30 50 CCEA N#Cc1ccc(CNC(=O)N[C@@H]2CCNC[C@H]2O)cc1 826779520 ZDHWCHYKCCKJJG-CHWSQXEVSA-N 274.324 0.080 30 50 CCEA C#CCCC1(CCC(=O)N2CCN3C(=O)NC[C@@H]3C2)N=N1 952882701 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N#Cc1cccc(CS(=O)(=O)N2CCO[C@@H](CN)C2)c1 165635280 IMGDCYVHYKAWFP-ZDUSSCGKSA-N 295.364 0.048 30 50 CCEA C[C@H](C(=O)N1CCn2nc(C#N)cc2C1)N1CCCCC1 426470889 PFTBGHFFEDYESI-GFCCVEGCSA-N 287.367 0.971 30 50 CCEA Cc1cc(C#N)nc(NC[C@]2(CO)COC[C@@H](C)N2C)c1 1875398303 KXNYRZLVIUNXEY-DOMZBBRYSA-N 290.367 0.755 30 50 CCEA C=CCS(=O)(=O)NC(=O)[C@@H]1CCC[C@H](OC)C1 408132866 MGVYNUYMAAZGJI-ZJUUUORDSA-N 261.343 0.824 30 50 CCEA CC(C)NS(=O)(=O)NCCNc1ccc(C#N)nc1 408514651 NIMTYKFLQUOKKK-UHFFFAOYSA-N 283.357 0.198 30 50 CCEA OC[C@@H](C#CCN1CCOCC1)NCc1ccccc1 185601 ZUNGQGTZOUSUJT-MRXNPFEDSA-N 274.364 0.473 30 50 CCEA CCCCCCCn1c(N)nc2c1c(=O)[nH]c(=O)n2C 3062436 AHXPAMJMFRTDMF-UHFFFAOYSA-N 279.344 0.976 30 50 CCEA C[C@@H]1COCCN(S(=O)(=O)c2ccc(C#N)nc2)C1 365033968 CRLUATNCIANNBC-JTQLQIEISA-N 281.337 0.610 30 50 CCEA COc1cccn(CC(=O)N2CCC[C@H](C#N)C2)c1=O 95527454 CTQFUZBYYLMXOJ-LLVKDONJSA-N 275.308 0.619 30 50 CCEA Cc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)ccc1C#N 375512442 ICGKEPGPHPBDFJ-RYUDHWBXSA-N 298.339 0.960 30 50 CCEA CC1(C#N)CN(S(=O)(=O)c2cccc(N)c2)C1 281112524 XRDSSLSYHFXDAJ-UHFFFAOYSA-N 251.311 0.803 30 50 CCEA N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCNC2)c(F)c1 237716043 FASKVBIJKCWFAJ-LLVKDONJSA-N 297.355 0.975 30 50 CCEA N#Cc1nc(=N[C@@H]2C[C@@H](O)C23CCOCC3)cc[nH]1 888098663 JUAKLGVJIDZSGA-NXEZZACHSA-N 260.297 0.112 30 50 CCEA C#CCN(CC#N)S(=O)(=O)c1cn(C)c(Cl)n1 225588125 JCEHJJZMUOXSHK-UHFFFAOYSA-N 272.717 0.221 30 50 CCEA C#C[C@H](NC(=O)NCCC(=O)NCCC)C(C)C 225590496 WSWUOQGMHOQYIW-NSHDSACASA-N 253.346 0.860 30 50 CCEA Cc1ncc(S(=O)(=O)N2CC[C@@H](O)C2)cc1C#N 310799180 AEHUCJJXKHOLJW-SNVBAGLBSA-N 267.310 0.017 30 50 CCEA COC(=O)C[n+]1c2n(c3ccccc31)C[C@@H](O)CS2 13154758 HKTBXVWPCYZGQG-SECBINFHSA-N 279.341 0.568 30 50 CCEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2O)NC1=O 4351465 PFMCDFGTSNAOGO-UWZPUTRXSA-N 293.304 0.788 30 50 CCEA N#Cc1cccnc1SCC(=O)N1CCOCC1 7051354 YGYUJXWFJUMXLR-UHFFFAOYSA-N 263.322 0.904 30 50 CCEA N#Cc1cccnc1N1CCC[C@@H]1c1nc(C(N)=O)no1 328642265 YJQTXHZZLUZUNM-SECBINFHSA-N 284.279 0.777 30 50 CCEA COc1cc(/C=N/OCC(=O)O)cc(OC)c1O 71772704 YBQHEWTWBYWEAG-LFYBBSHMSA-N 255.226 0.845 30 50 CCEA C=C[C@@H](CO)NC(=O)c1cnc2sc(C)cn2c1=O 290463393 CPKJQAGKNMREHE-QMMMGPOBSA-N 279.321 0.341 30 50 CCEA COC(=O)C1=C[C@@H]2[C@H](OS(C)(=O)=O)C[C@@H]3C=C[C@H]1[C@@H]32 254816989 NPCOZSPTTNSKPU-RULNCXCMSA-N 284.333 0.883 30 50 CCEA CC(C)(C)OC(=O)N1CCN(C(=O)CC#N)CC1 79387249 KRLYUZSRQQHVMQ-UHFFFAOYSA-N 253.302 0.979 30 50 CCEA in-vitro C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@H]1CO 189178038 DQPDLXMUPNGZAF-PWSUYJOCSA-N 280.349 0.807 30 50 CCEA COC[C@@H]1CN(C(=O)C2(C#N)CCCC2)CCO1 369627917 ANKTVHBVAJSPKS-NSHDSACASA-N 252.314 0.944 30 50 CCEA C[S@](=O)C1(C/N=C(/O)N[C@H]2CCc3c[nH]nc3C2)CC1 328622089 XYPSJSRLNPIWFS-FVINQWEUSA-N 296.396 0.682 30 50 CCEA Cc1c(CNCC2(O)CCOCC2)cc(C#N)n1C 134334012 NIFHVFHNVMVLOD-UHFFFAOYSA-N 263.341 0.836 30 50 CCEA O=c1ccnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1 4955819 HCMPJWABIFZUIO-AWNIVKPZSA-N 275.224 0.830 30 50 CCEA 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AEBTTXOSARFVSB-CYBMUJFWSA-N 263.272 0.514 30 50 CCEA C=CCN(CC=C)C[C@H](O)CN1C(=O)NC(C)(C)C1=O 4951933 YLQNFBJDVGCRMB-NSHDSACASA-N 281.356 0.352 30 50 CCEA CN1CCC(C)(C(=O)N2CCn3nc(C#N)cc3C2)CC1 426719927 NBLVELAMDRCVJP-UHFFFAOYSA-N 287.367 0.829 30 50 CCEA O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/n1cnnc1 280972 AUPOLERJULMPGV-NTEUORMPSA-N 275.224 0.718 30 50 CCEA Cc1nsc(NC[C@H](C)S(N)(=O)=O)c1C#N 309524039 CJXNQFHNMBMALI-YFKPBYRVSA-N 260.344 0.412 30 50 CCEA CC1=NO[C@H](CSc2nc(=O)n3ncc(C#N)c3[nH]2)C1 2325873467 IFXLHQNKKZSRRV-QMMMGPOBSA-N 290.308 0.546 30 50 CCEA O=C(Nc1ccccn1)C(=NO)C(=O)Nc1ccccn1 366084 IAJUWQXJUJBWRN-UHFFFAOYSA-N 285.263 0.884 30 50 CCEA CN(C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 101278106 FNGFZOAQGYOQTG-UHFFFAOYSA-N 262.265 0.973 30 50 CCEA in-vitro CC(=O)N1CCN(c2nc(C)ccc2C#N)C[C@H](O)C1 91444701 GKGKTLMWQFUDRW-CYBMUJFWSA-N 274.324 0.291 30 50 CCEA CN(C)NC(=S)N[C@]1(C)CC[S@@+](=O)(O)C1 334159525 PVXFMZVNMAFTQR-MRVPVSSYSA-P 252.385 0.062 30 50 CCEA C/N=C(/N)N1CCN(C(=O)Cc2cccc(Cl)c2)CC1 170590901 GXLKSYREAUDNGW-UHFFFAOYSA-N 294.786 0.971 30 50 CCEA C[C@@]1(C#N)CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 216069655 NFGPFDAECWBJNV-AWEZNQCLSA-N 290.323 0.079 30 50 CCEA CC[C@@H]1[C@H](C#N)C(=O)N[C@@H](N2CCOCC2)[C@@H]1C 238950586 YRWVLWNXWHWROJ-RHYQMDGZSA-N 251.330 0.577 30 50 CCEA C=CCn1c(N[C@@H](C)CC)nc2c1c(=O)n(C)c(=O)n2C 79560 ODNVNNVKXRFQST-VIFPVBQESA-N 291.355 0.830 30 50 CCEA Nc1nnnn1/N=C/c1c[nH]nc1-c1ccccc1 51937 UCEFIEPMBFMLJE-VGOFMYFVSA-N 254.257 0.528 30 50 CCEA COc1ccc(/C=N/Nc2nncn2N)cc1OC 4992018 IKIFIUDRTNWSDR-AWNIVKPZSA-N 262.273 0.455 30 50 CCEA Cc1c(B2OC(C)(C)C(C)(C)O2)cnc2[nH]nnc12 170008522 VKPBJAHWMAHRGN-UHFFFAOYSA-N 260.106 0.961 30 50 CCEA CCN1CCN(CC(=O)NCC#N)c2ccccc21 169983196 VXVHEBAYXWHJFO-UHFFFAOYSA-N 258.325 0.973 30 50 CCEA N#Cc1ccc(C(=O)N2CCC[C@](F)(CO)C2)[nH]1 408119510 JXXMODIOKUQZJB-GFCCVEGCSA-N 251.261 0.823 30 50 CCEA C#C[C@H](NC(=O)NCC(=O)NCC(F)(F)F)C(C)C 225590387 JVNUBRJAWWKNBD-QMMMGPOBSA-N 279.262 0.622 30 50 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251.397 0.994 30 50 CCEA C[C@]1(NC(=S)N2CCOCC2)CC[S@@+](=O)(O)C1 334158961 LWYNJDPPWFOBFY-JTQLQIEISA-P 279.407 0.328 30 50 CCEA C=CC[C@]1(CO)CCCN(C(=O)CN(C)CCO)C1 91625972 OEELFOCWQUHSCX-AWEZNQCLSA-N 270.373 0.088 30 50 CCEA CCc1nc(CN2CCn3nc(C#N)cc3C2)no1 670465060 JHFUCPMIVUPGAR-UHFFFAOYSA-N 258.285 0.716 30 50 CCEA C#C[C@](C)(CC)NC(=O)c1nc2ncc(CCO)cn2n1 952878897 FCEREZYEMQBAEZ-CQSZACIVSA-N 287.323 0.191 30 50 CCEA Cc1ncc(CO)c(/C=N/N=c2[nH]ccnc2Cl)c1O 1875258011 KHBAOHFCOYDJDP-YAXRCOADSA-N 293.714 0.899 30 50 CCEA Cc1cc(C)c(C#N)c(N2CC[C@@](O)(Cn3ccnn3)C2)n1 585789290 ZJFCRFBSEKNLEI-HNNXBMFYSA-N 298.350 0.803 30 50 CCEA N#CC1(NC(=O)CN2CCCC[C@H](O)C2=O)CCCC1 591702675 KHFALPTVKDHEBA-NSHDSACASA-N 279.340 0.312 30 50 CCEA N#Cc1ccc(C(=O)N2CCOC[C@H](CO)C2)cn1 77541305 PGEWNGMYQMKKFC-JTQLQIEISA-N 261.281 0.034 30 50 CCEA CSC(C)(C)[C@H](N)C(=O)N1CCn2nc(C#N)cc2C1 2100556849 KGDLKQSEOHGWGP-LLVKDONJSA-N 293.396 0.566 30 50 CCEA CC(NCCN1CCNCC1)=C1C(=O)CC(C)(C)CC1=O 100163185 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Cc1nc([C@H]2CN(c3ccnc(C#N)c3)CCO2)n[nH]1 376451153 UOKSSMRANGHLQB-GFCCVEGCSA-N 270.296 0.958 30 50 CCEA C#CCNC(=O)c1ccc(N(CCO)C2CC2)nc1 133239984 BDXOEGBAKOCGPS-UHFFFAOYSA-N 259.309 0.406 30 50 CCEA C#CCOc1ccc(CN[C@@H](C(=O)OC)[C@H](C)O)cc1 170606960 HRRJVWCSAGIPMJ-SMDDNHRTSA-N 277.320 0.711 30 50 CCEA CO[C@@H]1CN(c2ccc(C#N)c(C)n2)C[C@H]1c1cnn[nH]1 591629304 JPPXJLYGTQUFSU-WCQYABFASA-N 284.323 0.999 30 50 CCEA CN=c1[nH]cc(C(=O)NCCc2cccc(C#N)c2)o1 2325868651 FABXSSHCUDXTJE-UHFFFAOYSA-N 270.292 0.982 30 50 CCEA O=S1(=O)CC[C@@H](COS(=O)(=O)c2ccccc2)C1 4995901 ZXECBGYTXJCTHC-JTQLQIEISA-N 290.362 0.827 30 50 CCEA CC(C)(C)n1ncnc1C/N=C(/O)N[C@@H]1[C@H]2COC[C@H]21 328730318 WMEQZFKPUZFCSF-JZYVYDRUSA-N 279.344 0.682 30 50 CCEA C[C@]1(C#N)CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 216069609 NFGPFDAECWBJNV-CQSZACIVSA-N 290.323 0.079 30 50 CCEA C#CCOC[C@H](O)CN1CCN(Cc2ccccc2)CC1 20707131 DYKZQWYXUCTRQP-QGZVFWFLSA-N 288.391 0.815 30 50 CCEA C=CCN1C[C@H](C(=O)N2CCn3cncc3C2)CCC1=O 72473829 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CN1CC[C@@H]2CN(c3cccc(C#N)n3)C[C@@H]2C1=O 1772806334 WSCKQPAKDUFIDL-PWSUYJOCSA-N 256.309 0.868 30 50 CCEA CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n(C)n1 206064309 PAWIGDVBKPYTID-UHFFFAOYSA-N 280.133 0.896 30 50 CCEA CCOC(=O)c1cc(C#N)c(C)nc1N1CCNCC1 66372 GJWLMJKBRLNVMS-UHFFFAOYSA-N 274.324 0.848 30 50 CCEA N#CCC(=O)Nc1ccccc1-n1cnc(C#N)n1 366455477 DSNPBDQZMVYGMC-UHFFFAOYSA-N 252.237 0.991 30 50 CCEA Cc1nnc(N2C[C@H](O)[C@@H](N(C)C)C2)c(C#N)c1C 365796744 GBWGQZUZOBEJFI-RYUDHWBXSA-N 261.329 0.076 30 50 CCEA N#Cc1c[nH]c(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)c1 426545526 ZYNGGTSHTOIYBH-STQMWFEESA-N 274.324 0.479 30 50 CCEA C=CCSc1[nH]c(=O)c(C(=O)OCC)cc1C(N)=O 2692953 JFLOXCXTMCVZMS-UHFFFAOYSA-N 282.321 0.929 30 50 CCEA N#Cc1cccc(N2CC[C@](O)(Cn3ccnn3)C2)n1 585788375 CZWXBTIPIOQGBD-CYBMUJFWSA-N 270.296 0.186 30 50 CCEA C[C@@H]1C(=O)N(/N=C/c2cc(C(=O)O)cn2C)C(=O)N1C 1615616581 VQDBGLWLDSVWKF-MOLHFAFQSA-N 278.268 0.340 30 50 CCEA Cn1nnnc1[C@@H]1CN(c2ncccc2C#N)CCO1 2356149823 WOACDTKESKNXGW-JTQLQIEISA-N 271.284 0.055 30 50 CCEA N/N=C1/NC(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)S1 6882784 ZYWGZVUCVQGYFR-QMMMGPOBSA-N 266.282 0.599 30 50 CCEA CC/N=C(/O)N1CCN(C(=O)CCc2nc(C)no2)CC1 330682545 NUYYRQJMLFLOAN-UHFFFAOYSA-N 295.343 0.389 30 50 CCEA CCC[C@H](COS(C)(=O)=O)OS(C)(=O)=O 144352794 CJJVBWIJRYPCJE-SSDOTTSWSA-N 260.333 0.108 30 50 CCEA C=CCn1c(SC)nc2c1c(=O)n(C)c(=O)n2C 287447 JJLCUZGXVNJTSV-UHFFFAOYSA-N 266.326 0.342 30 50 CCEA C[C@H]1OCCN(CCOc2ccc(C#N)cc2)[C@@H]1C(N)=O 284632377 FBBPHBVLCOQRBN-RISCZKNCSA-N 289.335 0.512 30 50 CCEA N#Cc1ccc(S(=O)(=O)N2CC[C@@H](O)C2)s1 230339797 RLSVBEFFDDLICX-SSDOTTSWSA-N 258.324 0.375 30 50 CCEA CN(CC(=O)N1CCC[C@@](C)(C#N)C1)C1CCNCC1 584888440 KKIKFGIIMAXZLN-HNNXBMFYSA-N 278.400 0.822 30 50 CCEA N#Cc1c(N)[n+](=O)c2cc(N3CCCC3)c(F)cc2n1O 408702366 YTOKHGUFLQSVEW-UHFFFAOYSA-N 290.278 0.986 30 50 CCEA C=CCNCc1cccc(OC)c1OCC(N)=O 6746378 FVNKOYKNZYHFJA-UHFFFAOYSA-N 250.298 0.835 30 50 CCEA CC(C)[C@H](N/C(O)=N/CCn1cncn1)C(=N)O 330983318 KGRFTZAMKXIMKJ-QMMMGPOBSA-N 254.294 0.342 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H]1CN 227926672 GTDSXAQMWKSVOY-GFCCVEGCSA-N 279.365 0.979 30 50 CCEA COc1cc(C#N)ccc1S(=O)(=O)N[C@H](C)CC(=O)O 362002551 SCOZLCKKOIHSNY-MRVPVSSYSA-N 298.320 0.708 30 50 CCEA N#Cc1ccccc1CN1CC[C@](O)(c2c[nH]nn2)C1 284932605 DEYRSIKARAEWPA-CQSZACIVSA-N 269.308 0.770 30 50 CCEA C=CCN1C[C@@H](C(=O)N2CCSCC2)CC1=O 820474839 LITUBNPIUAGBTO-JTQLQIEISA-N 254.355 0.596 30 50 CCEA C#CC[C@H](O)CNC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 888094419 MAEXCNMSAQWRJI-WDEREUQCSA-N 282.340 0.496 30 50 CCEA C=CCN/C=C1/C(=O)NC(=S)N(CC=C)C1=O 22589669 VPXQKVAMVRZERL-FPLPWBNLSA-N 251.311 0.075 30 50 CCEA CS(=O)(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1 91997117 HUNZRVMXBGGJJW-UHFFFAOYSA-N 279.321 0.166 30 50 CCEA C=CCOC(=O)N1CCC[C@H](N=c2cc(C)[nH]c(=N)[nH]2)C1 1875288315 WPRBUPRAHKOQKC-NSHDSACASA-N 291.355 0.818 30 50 CCEA C#C[C@@](C)(CC)NC[C@]1(C#N)C[C@H]1S(C)(=O)=O 1875391473 DNKJOFWWDLECPA-GRYCIOLGSA-N 254.355 0.705 30 50 CCEA Cn1cc(CN2CC[C@](O)(Cn3ccnn3)C2)cc1C#N 886031227 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50 CCEA CC1(C)C=C(C(=O)ON2C(=O)CCC2=O)C(C)(C)N1[O] 100020171 IWVOZPVFXICWQH-UHFFFAOYSA-N 281.288 0.738 30 50 CCEA in-vitro C=CCS[C@@H](C)C(=O)N1CCn2c(C(N)=O)cnc2C1 67447118 NKCDMMMHQXBJQA-VIFPVBQESA-N 294.380 0.632 30 50 CCEA CO[C@@H]1CCOC[C@H]1NC(=O)c1ccc(C#N)nc1 244795450 RGRJKLOLVLKERD-VXGBXAGGSA-N 261.281 0.487 30 50 CCEA CN1CCO[C@H](CN(CC2CC2)c2cnc(C#N)cn2)C1 275685344 MHIGTZJHFMXWLD-AWEZNQCLSA-N 287.367 0.895 30 50 CCEA Cn1cc([C@H]2OCC[C@@H]2NC(=O)c2cc(C#N)cn2C)cn1 189999107 FXTPYWWNPXJJRE-GXTWGEPZSA-N 299.334 0.890 30 50 CCEA CN(C)c1cc(C(=O)N[C@H](C#N)CO)c2ccccc2n1 408522822 MDBMSPVZJCEFFZ-SNVBAGLBSA-N 284.319 0.915 30 50 CCEA Cn1c(N/N=C/c2ccccc2)cc(=O)n(C)c1=O 4566223 JJGLJKFSBGYWFK-NTEUORMPSA-N 258.281 0.530 30 50 CCEA N#C[C@@H]1CCC[C@@H]1NC[C@H](O)C1(C(=O)O)CCOCC1 2325829978 XHMDKXOQERZTOZ-SRVKXCTJSA-N 282.340 0.511 30 50 CCEA C#CCN(CCCN1CCCCC1)[C@@H]1CCS(=O)(=O)C1 161790776 CDCRINMHBJHJLT-OAHLLOKOSA-N 298.452 0.985 30 50 CCEA C=CCOC[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC1=O 1875278800 GWUTUTHTNFEULY-KBPBESRZSA-N 288.347 0.805 30 50 CCEA C=C(CC)CN1CC(=O)N(C[C@@]2(C)CCC(=O)N2)C1=O 1875308272 XIGFOESGIJTZEX-CQSZACIVSA-N 279.340 0.886 30 50 CCEA CCOCCN1CCN(CC(=O)NCCC#N)C[C@H]1C 248318071 NYXJLNHBGCRTAJ-CYBMUJFWSA-N 282.388 0.059 30 50 CCEA N#Cc1ccc(NCC(=O)N2CCC[C@@H]2CO)cc1 153829368 RMWDALJXYQCEFK-CYBMUJFWSA-N 259.309 0.953 30 50 CCEA CC#CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O 804890138 MPBIEQKJAYOUDB-LLVKDONJSA-N 264.712 0.876 30 50 CCEA NC(=O)[C@H]1CCCN(Cc2cc(C#CCO)cs2)C1 43689773 FOMXMYAUFPIOMT-LBPRGKRZSA-N 278.377 0.789 30 50 CCEA CC(C)c1nnc2ccc(-n3ncc(C#N)c3N)nn12 49546887 GSJHVNOJJNIHNS-UHFFFAOYSA-N 268.284 0.887 30 50 CCEA NC[C@@H]1CN(Cc2cc(C#CCO)cs2)CCO1 67946807 KIYHADUXHOPGRV-GFCCVEGCSA-N 266.366 0.251 30 50 CCEA COC(=O)[C@H]1C(=O)/C(=C/N2CCOCC2)C(=O)CC1(C)C 32625303 NZSHGTRWHPKVAD-BZYZDCJZSA-N 295.335 0.560 30 50 CCEA CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1[N+](=O)[O-] 100004846 OVFUUSPKWADLNJ-SECBINFHSA-N 264.197 0.963 30 50 CCEA biogenic CCOC1CC(CN=C(NC)NC)(N2CCOCC2)C1 193742836 WQJHZINVEXNLPH-UHFFFAOYSA-N 284.404 0.051 30 50 CCEA CC#CC(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2C1 1875363186 ZUPVXOCMTVLQRI-CYBMUJFWSA-N 297.314 0.689 30 50 CCEA C#CC1CN(C(=O)c2ccc(N3CCCC3)nn2)C1 583651553 OZIYQEOEBSFMEW-UHFFFAOYSA-N 256.309 0.782 30 50 CCEA CCON/C=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 5061701 AZQKJDLVPMZJOH-GQYWMQPJSA-N 269.297 0.769 30 50 CCEA C[C@H](/N=C(/O)N=c1ccc(C2CC2)n[nH]1)c1nc[nH]n1 329462958 UEOFMCHDYYCEFF-ZETCQYMHSA-N 273.300 0.981 30 50 CCEA N#Cc1ccc(N2CCN(CCn3cncn3)CC2)nc1 264135267 SZYYGFXPWFGYJO-UHFFFAOYSA-N 283.339 0.367 30 50 CCEA Cc1nc([C@@H]2CN(c3ccncc3C#N)CCO2)n[nH]1 363699342 WHJCGPZTNGAWIP-LBPRGKRZSA-N 270.296 0.958 30 50 CCEA C=C[C@@H]1OCC[C@H]1C(=O)N1CCN(c2cnn(C)c2)CC1 333374798 AKDRVCKIFKLKRR-KGLIPLIRSA-N 290.367 0.660 30 50 CCEA NC(=S)N/N=C1\C(=O)Nc2ccc(Br)cc21 96797943 BWOCZUHJZYNGIK-UHFFFAOYSA-N 299.153 0.939 30 50 CCEA N#Cc1ccc(N[C@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)nn1 1775959904 FVZJJTVYLRLHAQ-WDMOLILDSA-N 287.323 0.586 30 50 CCEA CC#CC(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F 764423532 BXDNHOJPTODZIZ-LLVKDONJSA-N 289.257 0.700 30 50 CCEA CCN/C(N)=N/CCNC(=O)c1ccc(O)cc1 264128381 XBPQOCABCVHEJS-UHFFFAOYSA-N 250.302 0.046 30 50 CCEA CS(=O)(=O)OCCCCCOS(C)(=O)=O 1747900 QTNVULGCBFTXBM-UHFFFAOYSA-N 260.333 0.109 30 50 CCEA C=CCOCCNC(=O)N1CC[C@H]2CCN(C)C[C@@H]21 253424946 YMPFVYQCQKDHDT-OLZOCXBDSA-N 267.373 0.925 30 50 CCEA C#C[C@@H](COC)NC(=O)CN1C(=O)COc2ccccc21 521393954 VFNDOBKMZKCKKU-NSHDSACASA-N 288.303 0.176 30 50 CCEA C=C[C@@H]1OCC[C@H]1C(=O)N1CC(S(=O)(=O)CC)C1 333969260 ULTLGSVVVMYNLP-MNOVXSKESA-N 273.354 0.223 30 50 CCEA CS(=O)(=O)OCCc1ccc(S(C)(=O)=O)cc1 261507202 GKTCLNUKGQMSCS-UHFFFAOYSA-N 278.351 0.609 30 50 CCEA in-vitro C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@@H]2O[C@H]2C[C@@H]1C 2332922356 CGYFLJRCQSSABK-VKQVLWOCSA-N 262.305 0.995 30 50 CCEA Cn1ccc(=N/C(O)=N/C[C@@H]2CCn3ccnc3C2)[nH]1 328629608 PALVDUUEUMONQR-SNVBAGLBSA-N 274.328 0.627 30 50 CCEA Cc1noc([C@H](NC(=O)[C@H]2CO2)c2ccccc2)n1 1875372489 GWYUNHWJHSRUBS-GHMZBOCLSA-N 259.265 0.982 30 50 CCEA CN(C)C/C=C/C(=O)N(CCC#N)C[C@H]1CCOC1 1875376077 YNIYMNPNUUXHSB-MASHWEEQSA-N 265.357 0.883 30 50 CCEA CC#CC(=O)N[C@@H]1CCCC[C@@H]1Cc1nn(C)c(=O)n1C 888094970 NZTXRJSKZVTVAL-VXGBXAGGSA-N 290.367 0.360 30 50 CCEA CC#CC(=O)NCC1(N2CCOCC2)CCOCC1 1637597628 RUXRHQKFVLPPQS-UHFFFAOYSA-N 266.341 0.007 30 50 CCEA CS(=O)(=O)C1(CNc2cc[nH]c(=N)c2C#N)CC1 2325861973 DUURFZUHCIRCRU-UHFFFAOYSA-N 266.326 0.355 30 50 CCEA CCOC(=O)CC[C@@](C#N)(NC(C)=O)C(=O)OCC 25722253 DRGJGFDEHHXQLR-LBPRGKRZSA-N 270.285 0.291 30 50 CCEA C=CCc1c(C)nc(N)nc1NCCNS(C)(=O)=O 95367464 FBICWBWNKPUHCP-UHFFFAOYSA-N 285.373 0.057 30 50 CCEA Cc1nc(O)nc(C)c1CCC(=O)Nc1[nH]cnc1C#N 1940195206 OMOAFZIVHIVYEF-UHFFFAOYSA-N 286.295 0.965 30 50 CCEA COC(=O)COCC(=O)NC1(c2cccc(C#N)c2)CC1 358453796 WNWXXYWHRUASAX-UHFFFAOYSA-N 288.303 0.853 30 50 CCEA CN(CC(=O)N1CCC[C@](C)(C#N)C1)C1CCNCC1 584888441 KKIKFGIIMAXZLN-OAHLLOKOSA-N 278.400 0.822 30 50 CCEA N#Cc1cn(CCC(=O)NC2CCCCC2)c(=O)nc1O 585121044 DFMMZJKGZBPHRL-UHFFFAOYSA-N 290.323 0.660 30 50 CCEA OC1=NC[C@@H]2CN(/C(O)=N/[C@H]3CC[C@H](O)CC3)CCN12 328758374 VRLMDSYHMSWYDZ-GMTAPVOTSA-N 282.344 0.118 30 50 CCEA C[C@H](C(=O)N1CCn2nc(C#N)cc2C1)n1cccn1 426548808 PXUZQARXZIJLDU-SNVBAGLBSA-N 270.296 0.555 30 50 CCEA OCCC#Cc1ccc(CN2C[C@@H](CO)[C@H](CO)C2)cc1 670441178 OXSSSWOMEDDYFQ-IRXDYDNUSA-N 289.375 0.453 30 50 CCEA Cc1ccc(C#N)nc1N1C[C@H](n2ccnn2)[C@H](N(C)C)C1 685940176 LPDCWYUUDBQPBP-KGLIPLIRSA-N 297.366 0.845 30 50 CCEA N#CC1CC(O)(CN2CCN3CC(F)(F)C[C@H]3C2)C1 1875275023 POCDYWUBQVNPJP-CXQJBGSLSA-N 271.311 0.676 30 50 CCEA CN1CC[C@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@H]2C1 551938062 AXNQQWKLJLFUDN-UONOGXRCSA-N 286.335 0.498 30 50 CCEA N#Cc1c[nH]c(C(=O)N2CCC(N3CCOCC3)CC2)c1 426640596 XXTVLEMBZRJLGE-UHFFFAOYSA-N 288.351 0.823 30 50 CCEA CC(=O)N1CCO[C@@H]2CCN(c3ncccc3C#N)C[C@H]21 886036501 BDTKNXHVPXDZQG-ZIAGYGMSSA-N 286.335 0.779 30 50 CCEA N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]1CC(C(N)=O)=NO1 170603378 NGSDAOHVZYJYDV-SECBINFHSA-N 289.251 0.509 30 50 CCEA CCN(C[C@@H](C)C#N)C(=O)CN1CC[C@@H](CO)C1 222101730 CFMJBJRSVXKMLH-NWDGAFQWSA-N 253.346 0.309 30 50 CCEA N#Cc1cnccc1N1CCC[C@](O)(Cn2ccnn2)C1 579384716 KIFCVVCZKQFQSY-CQSZACIVSA-N 284.323 0.576 30 50 CCEA O=S1(=O)CCCC[C@@H]1C/N=C(/O)N1CC(F)C1 329692736 ASPTXKGWLOJQTD-SECBINFHSA-N 264.322 0.521 30 50 CCEA COc1cc(/C=N/Nc2nc(=O)cn[nH]2)cc(OC)c1O 9691977 JFFPFCVKQJJRSB-WLRTZDKTSA-N 291.267 0.334 30 50 CCEA COc1ccc(CN2CCO[C@H](C)[C@H]2C(N)=O)cc1C#N 284602502 LKTIMXSEDYUAOG-YGRLFVJLSA-N 289.335 0.641 30 50 CCEA C#CCN(C)S(=O)(=O)N1CCC[C@@H](COC)C1 1506422034 ZQZQFMACUOIEQH-LLVKDONJSA-N 260.359 0.155 30 50 CCEA O=S1(=O)C[C@@H]2N/C(=N\N=C\c3ccccc3)S[C@H]2C1 5278517 CKWZPRNOZDFSSE-GLCWRKQJSA-N 295.389 0.879 30 50 CCEA COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1O 18203024 WIBACHNBGQGKBC-AWNIVKPZSA-N 275.268 0.634 30 50 CCEA C#CCCN(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 225397768 KGIZAZSVASWKTL-STQMWFEESA-N 271.382 0.678 30 50 CCEA O=C1CCN(Cc2cc(C#CCO)cs2)CCN1 62101746 MCNVYJZADSQJGC-UHFFFAOYSA-N 264.350 0.414 30 50 CCEA CCO[C@@H]1C[C@@H](NC(=O)C#CCOC)C12CCOCC2 952889289 XBMUVSRJESFMCC-CHWSQXEVSA-N 281.352 0.727 30 50 CCEA CC#CC(=O)NC[C@@]1(O)CCN(Cc2ccccc2)C1 702622530 WFOZFYIUZRQDOP-INIZCTEOSA-N 272.348 0.763 30 50 CCEA C=CCNC(=O)CN1CCC(CN(CCO)C(C)C)CC1 1616031241 LKOSKLOQGQVLGQ-UHFFFAOYSA-N 297.443 0.703 30 50 CCEA C#CCOc1cccc(C=C2C(=O)NC(=O)NC2=O)c1 2993174 BZZHWQUNGVUTNX-UHFFFAOYSA-N 270.244 0.448 30 50 CCEA N#Cc1nccnc1N1CCN(c2ccncc2)C[C@H](O)C1 225318505 UMSLWBJGNZLKRF-ZDUSSCGKSA-N 296.334 0.431 30 50 CCEA CCN(C(=O)c1ccc(C#N)c(C)n1)[C@@H]1COC[C@H]1O 1775993144 AZCFUGADNRQUCV-CHWSQXEVSA-N 275.308 0.484 30 50 CCEA C=CCOc1ccc(NC(=O)C(=O)NC[C@@H](C)O)cc1 2812045 FIHCRZFVVHIZQY-SNVBAGLBSA-N 278.308 0.687 30 50 CCEA CCOc1cc(/C=N/Nc2nncn2N)ccc1O 4991802 JIYZIVFYBIYIJI-AWNIVKPZSA-N 262.273 0.542 30 50 CCEA COc1c2c(cc3c1[C@H]1NC(=O)C[N@@+]1(C)CC3)OCO2 248022191 JTURUSTVYMXNEN-GOEBONIOSA-O 277.300 0.555 30 50 CCEA biogenic CN=C(NCc1nonc1C)N1CCC[C@H](CC(N)=O)C1 1875253398 JQQGLZQLHKOQIA-SNVBAGLBSA-N 294.359 0.041 30 50 CCEA CC#CCN(C)C(=O)CN1CCCC[C@@H](OC)C1=O 886077841 JWLKAKKJQJMRPZ-GFCCVEGCSA-N 266.341 0.496 30 50 CCEA CC1(C)OB(c2ccnn2C2COC2)OC1(C)C 169810124 VHNCSHVEKCWKMA-UHFFFAOYSA-N 250.107 0.754 30 50 CCEA in-vitro OCCN1CCN(/C(S)=N\C2CCCC2)CC1 13497527 MYIKWFAKXZKLHZ-UHFFFAOYSA-N 257.403 0.825 30 50 CCEA C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cc(C#N)cn1C)C2 217064719 BWVCBYLXIOZWQP-JTQLQIEISA-N 299.334 0.803 30 50 CCEA C=CCN1C[C@H](C(=O)NCC2(CO)CCCC2)CC1=O 534664648 PJCAUUPKJPTDKN-GFCCVEGCSA-N 280.368 0.690 30 50 CCEA C=C(C)CCC(=O)NS(=O)(=O)C(COC)COC 1875284178 NYWLNMPBPVYWCC-UHFFFAOYSA-N 279.358 0.450 30 50 CCEA C=CCN(CC=C)C(=O)N1CC[C@@](OC)(C(=O)O)C1 704152536 UWCIARNAXBYLCM-ZDUSSCGKSA-N 268.313 0.956 30 50 CCEA N#Cc1cnccc1N1CCC[C@@](O)(Cn2ccnn2)C1 579384715 KIFCVVCZKQFQSY-AWEZNQCLSA-N 284.323 0.576 30 50 CCEA C[C@H]1CN(Cc2nnnn2C(C)(C)C)C[C@H](C)N1CC#N 585116113 HOFORFLMHIEKJP-RYUDHWBXSA-N 291.403 0.846 30 50 CCEA COC[C@]1(C(N)=O)CCCN1Cc1ccc(C#N)o1 591628448 NMRLBMZXSOJGKZ-ZDUSSCGKSA-N 263.297 0.618 30 50 CCEA Cc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc1O 9682984 SPITUSQFMOLABD-LFYBBSHMSA-N 290.239 0.945 30 50 CCEA C#CCCC1(CCNC(=O)[C@H]2CN3CCCN2CC3)N=N1 2325891141 SQWHSWXQMJPAEW-CYBMUJFWSA-N 289.383 0.458 30 50 CCEA CN1CC(=O)OB(c2ccc(Cl)cc2)OC(=O)C1 169810448 AZNGOMKOQANLLQ-UHFFFAOYSA-N 267.477 0.067 30 50 CCEA in-vitro Cn1cc(O[C@@H]2CN(c3cc(C#N)ccn3)C[C@H]2O)cn1 599115024 PWNQQHUZFOUWEH-CHWSQXEVSA-N 285.307 0.315 30 50 CCEA N#Cc1ccncc1NCC1(C(N)=O)CCOCC1 611370683 WBXCQNQIAORKNS-UHFFFAOYSA-N 260.297 0.647 30 50 CCEA CCOC(=O)C1(O)CCN(c2nc(C)cc(C#N)n2)CC1 253415431 CIEPXZOBKVZQAU-UHFFFAOYSA-N 290.323 0.551 30 50 CCEA Cc1cccc(C)c1B1OC(=O)CN(C)CC(=O)O1 170163132 DFYUBULBBZGRLF-UHFFFAOYSA-N 261.086 0.030 30 50 CCEA Cc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(=O)O)n1 170007008 NEHDYHPGJGJBNR-UHFFFAOYSA-N 264.090 0.782 30 50 CCEA COc1c2c(cc3c1[C@@H]1NC(=O)C[N@@+]1(C)CC3)OCO2 248022190 JTURUSTVYMXNEN-GDBMZVCRSA-O 277.300 0.555 30 50 CCEA biogenic COc1cc2c(nn1)CCN(C(=O)c1ccc(C#N)[nH]1)C2 952888029 JQUROGAURCIKAQ-UHFFFAOYSA-N 283.291 0.883 30 50 CCEA Cc1cc(O)n(CCCN2CCCC2=O)c(=O)c1C#N 11765571 WUKWRUZQUFPSFV-UHFFFAOYSA-N 275.308 0.747 30 50 CCEA O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1 3872336 LJJKNPQAGWVLDQ-SNVBAGLBSA-N 253.323 0.976 30 50 CCEA in-vivo CN(C)c1cn(C)c(=O)c(B2OC(C)(C)C(C)(C)O2)n1 170007303 NCFXGLFPEMAPAS-UHFFFAOYSA-N 279.149 0.146 30 50 CCEA Cc1cc(C#N)nc(N2CCN(CCO)C[C@@H]2C)n1 574604024 AVYDTDUKDDKFQN-NSHDSACASA-N 261.329 0.160 30 50 CCEA N#Cc1c(-c2ccsc2)c(C#N)c(=O)n(N)c1N 1031013 JGXYWTRMJZGLLS-UHFFFAOYSA-N 257.278 0.616 30 50 CCEA Cn1c(NC[C@@H](N)c2ccccc2)c(C#N)c(=O)n(C)c1=O 420220732 POLUWQJZEBJYEK-GFCCVEGCSA-N 299.334 0.068 30 50 CCEA C=CCN1CCC[C@H]1C(=O)N1CCN(CCC)C(=O)C1 670454579 HLDCITKLOQNBRR-ZDUSSCGKSA-N 279.384 0.718 30 50 CCEA O=C(NC[C@](O)(c1ccccc1)C(F)(F)F)[C@@H]1CO1 1875372361 DPMQQGGSIVFYER-ONGXEEELSA-N 275.226 0.952 30 50 CCEA COc1ccc(C(=O)ON2C(=O)CCC2=O)c(OC)c1 100019450 SBWAVZXDVGAPKE-UHFFFAOYSA-N 279.248 0.925 30 50 CCEA CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 66122924 HEGSGKPQLMEBJL-DGTMBMJNSA-N 292.372 0.163 30 50 CCEA in-vitro,metabolite C=C/C(O)=N/CCS(=O)(=O)Nc1ccccn1 328597254 GGPOYLKWXLAPDU-UHFFFAOYSA-N 255.299 0.966 30 50 CCEA CC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@@H]1O[C@H]1[C@H]5[C@]2(C(C)=O)[C@H]4[C@H]1O[C@@H]31 254616738 TYRMFXIMXWHQHA-WUYOKKNSSA-N 272.300 0.437 30 50 CCEA C=CCN1C[C@@H](C(=O)Nc2nccn2C)CCC1=O 1529167416 IWOMAVPXFLWRCR-JTQLQIEISA-N 262.313 0.783 30 50 CCEA O=S1(=O)CCCC[C@@H]1C/N=C(/O)c1cnns1 329338657 QREQVBRILSKBRI-SSDOTTSWSA-N 275.355 0.810 30 50 CCEA N/C(=N/OC[C@H](O)CN1CCCCC1)c1cccnc1 13913608 MVLOQULXIYSERZ-CYBMUJFWSA-N 278.356 0.565 30 50 CCEA in-vitro C#C[C@@H]1CCCN(C(=O)c2ccnc3[nH]nnc23)C1 521396762 ZUDOCFZDEYRXQZ-SECBINFHSA-N 255.281 0.838 30 50 CCEA COC(=O)[C@@]12[C@H]3[C@@H]4[C@@H]5C[C@H]3[C@@]36O[C@@]53[C@H](C[C@H]16)[C@@]42C(=O)OC 254696944 GOXRYWKWWMPQKF-UJSGMBPASA-N 288.299 0.372 30 50 CCEA Cc1nc(N2C[C@@H](O)[C@H](Oc3cnn(C)c3)C2)ccc1C#N 599114467 OLJRHJKKJOODHW-ZIAGYGMSSA-N 299.334 0.624 30 50 CCEA CCCCS(=O)(=O)N1CCn2nc(C#N)cc2C1 822880416 LWKOGDPYJUNEEB-UHFFFAOYSA-N 268.342 0.700 30 50 CCEA CC(C)n1cc(S(=O)(=O)N=c2cc[nH]c(C#N)c2)cn1 585141052 OYMPUVUDQJJBNO-UHFFFAOYSA-N 291.336 0.953 30 50 CCEA CCON/C=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100250362 AZQKJDLVPMZJOH-QROSGCPLSA-N 269.297 0.769 30 50 CCEA N/C(Cn1ccn2nc(-c3cccs3)cc2c1=O)=N\O 57352223 AAVRZEKKMZCYFM-UHFFFAOYSA-N 289.320 0.971 30 50 CCEA C#CCOC[C@H](O)CN1CCN(c2ccccc2)CC1 20707023 KLYFRLYGFLIENK-MRXNPFEDSA-N 274.364 0.819 30 50 CCEA C[C@@]1(C(=O)N2CCn3nc(C#N)cc3C2)CCCO1 426359407 CUECYOAHCRXGBM-ZDUSSCGKSA-N 260.297 0.666 30 50 CCEA C#CC(C)(C)OC[C@@H](O)CN1C[C@H](C)O[C@H](C)C1 16579039 AXZMNDHSZQMVOX-XQQFMLRXSA-N 255.358 0.885 30 50 CCEA CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1ccc(C#N)cc1)C2 1704332474 XLXWHGQHBTZAFW-ZFWWWQNUSA-N 285.347 0.961 30 50 CCEA Nn1cnnc1N/N=C/c1cccc([N+](=O)[O-])c1O 38167837 YSOZIVKZLMBHCP-NYYWCZLTSA-N 263.217 0.052 30 50 CCEA O=S(=O)(C1CC1)N1CC[C@@H](N/C(O)=N/C2CC2)C1 329592322 UHQJUVWXMQQHDK-SECBINFHSA-N 273.358 0.219 30 50 CCEA CC1(C)O[C@H]2[C@@H](O1)[C@@H](C=O)O[C@@H]1OC(C)(C)O[C@H]21 71772008 LWBFEDVQAXNLQJ-SOYHJAILSA-N 258.270 0.582 30 50 CCEA CC1(C)OB(c2cccc(S(N)(=O)=O)c2)OC1(C)C 169794633 OHKKUZJVWWPUNY-UHFFFAOYSA-N 283.158 0.633 30 50 CCEA in-vitro C#CCCN(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 170593931 KGIZAZSVASWKTL-OLZOCXBDSA-N 271.382 0.678 30 50 CCEA CC(COC[C@@H]1CO1)(COC[C@@H]1CO1)COC[C@@H]1CO1 101488411 YIEBXCCPOCRXRB-JHJVBQTASA-N 288.340 0.239 30 50 CCEA C[C@@H]1CN(C2CC2)C[C@H]1NS(=O)(=O)N(C)CCC#N 252675953 VOIVFIQIEWZCCW-ZYHUDNBSSA-N 286.401 0.149 30 50 CCEA CN1CCO[C@H](/C(O)=N/C[C@@H]2CCn3ccnc3C2)C1 328628566 NWQJJPRKQCJUBJ-NEPJUHHUSA-N 278.356 0.733 30 50 CCEA Cc1ccc(C/N=C(/O)N[C@@H]2[C@H]3COC[C@H]32)c(=O)n1C 330000672 WVXPWFOCFKKCJH-GDNZZTSVSA-N 277.324 0.342 30 50 CCEA 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264.193 0.816 30 50 CCEA CO[C@H]1C[C@@H](C(N)=O)N(c2nccc(C)c2C#N)C1 284571795 OZALDMQWHRDYFP-ONGXEEELSA-N 260.297 0.341 30 50 CCEA CCN(CCC#N)C(=O)CN1CC(F)(F)C[C@H]1CO 372491009 AIZZBAZTOOQUPF-JTQLQIEISA-N 275.299 0.450 30 50 CCEA CCn1cc(CN2CCN(C(C)=O)C[C@H](O)C2)cc1C#N 670444711 DCWHXLJUFXFLLS-OAHLLOKOSA-N 290.367 0.405 30 50 CCEA CCCn1ncnc1Cn1nc(C)c(C)c(C#N)c1=O 279108038 QXPUFFYCMQEHKP-UHFFFAOYSA-N 272.312 0.782 30 50 CCEA COC[C@@]1(C(=O)O)CN(c2ccc(C#N)c(C)n2)CCO1 1593984210 GCEZGZVJHILRHL-CQSZACIVSA-N 291.307 0.568 30 50 CCEA N#CCc1ccc(OC[C@@H](O)CN2CCC[C@@H](O)C2)cc1 195530684 DBYSCSVITOBSML-CABCVRRESA-N 290.363 0.949 30 50 CCEA CN(CCNCC(F)(F)F)c1cc(C#N)cnn1 1615588188 YOYGPRJFBHMHNE-UHFFFAOYSA-N 259.235 0.936 30 50 CCEA CC1(C)OB(c2ccc3c(=O)oc(=O)[nH]c3c2)OC1(C)C 170006182 UROUOTBMFDEOAU-UHFFFAOYSA-N 289.096 0.781 30 50 CCEA CN1CCN(C(=O)C(C)(C)C#N)C[C@H]1c1ncc[nH]1 328619907 GKEHUXABVYWCFR-JTQLQIEISA-N 261.329 0.775 30 50 CCEA Cc1cc(=O)[nH]c(/N=C(/N)NCc2ccccc2)n1 19913716 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C=CCn1c(=N)c(C(N)=O)cc2c(=O)n3ccccc3nc21 100088631 QPLBQSDZGWXHEW-UHFFFAOYSA-N 295.302 0.414 30 50 CCEA CN1CCN(c2cc(C(=O)NCC#N)ccn2)CC1 340669796 YMWZFYUKHOMFPR-UHFFFAOYSA-N 259.313 0.087 30 50 CCEA CN(C)C1=NC2(CCN(c3ncccc3C#N)CC2)C(=O)N1 670451144 JMFAYWARSRSUCS-UHFFFAOYSA-N 298.350 0.340 30 50 CCEA Cc1[nH]c(=NC(=O)N2CCO[C@@H](C)C2)sc1C#N 1875318410 OGYNSTKSDWLRSQ-ZETCQYMHSA-N 266.326 0.998 30 50 CCEA CC1(C)OB(c2cnc(NS(C)(=O)=O)nc2)OC1(C)C 169746765 YZKTWEGVBYAEQG-UHFFFAOYSA-N 299.161 0.147 30 50 CCEA in-vitro CC#CC(=O)NCc1ncccc1S(C)(=O)=O 1325217410 FYUMJDBHIUKCFS-UHFFFAOYSA-N 252.295 0.125 30 50 CCEA CN1CC(=O)OB([C@H]2O[C@@H]2Cc2ccccc2)OC(=O)C1 169794885 FTXXSUSBUDBOEY-RISCZKNCSA-N 289.096 0.056 30 50 CCEA C=CCn1c(=O)c2c(nc3n(CC)c(C)cn23)n(C)c1=O 4250928 WEYSAFCRMCQBPU-UHFFFAOYSA-N 287.323 0.664 30 50 CCEA CN(C)C(=O)C[n+]1c2n(c3ccccc31)C[C@H](O)CS2 4905256 UUECXHANESGASU-JTQLQIEISA-N 292.384 0.484 30 50 CCEA C=CCN1CC[C@@H](N(C)c2nccc(OC)n2)C1=O 358672008 YJHGVORHTLQPEE-SNVBAGLBSA-N 262.313 0.708 30 50 CCEA N#Cc1c[nH]c(=NCCCOC2CCCC2)[nH]c1=N 534650556 XYCHYEXVGIZFEZ-UHFFFAOYSA-N 261.329 0.944 30 50 CCEA C#CCN(CC#N)C[C@@H](O)CN1C(=O)c2ccccc2C1=O 281215928 BBBNRFHFIGUUBT-GFCCVEGCSA-N 297.314 0.102 30 50 CCEA C#C[C@H]1C[C@H]1C(=O)N(C[C@H](C)c1nn[nH]n1)C1CC1 2325807788 SLDUDQFECJEBIQ-ATZCPNFKSA-N 259.313 0.564 30 50 CCEA C[C@H]1CCCN(CC/N=C(\N)N2CCOCC2)C1 253419568 BKGXTILOVSMTPQ-LBPRGKRZSA-N 254.378 0.365 30 50 CCEA Cc1c(/C(O)=N/CC2(N3CCOCC3)CC2)nnn1C 329911767 WPBXOKJQRCAOEJ-UHFFFAOYSA-N 279.344 0.293 30 50 CCEA Cc1cc(=O)n(CCN2CCC[C@@H](C#N)C2)c(O)n1 253536952 RIIBEZJZJNGFRF-NSHDSACASA-N 262.313 0.493 30 50 CCEA COCc1nn(C)cc1B1OC(C)(C)C(C)(C)O1 223390088 OTBNVSNPKNATRY-UHFFFAOYSA-N 252.123 0.866 30 50 CCEA Cc1ccnc(-c2n[nH]c([C@H](C)NC(=O)[C@@H]3CO3)n2)c1 1875372846 NTGOAXIJFZPXOE-WPRPVWTQSA-N 273.296 0.751 30 50 CCEA CN1C[C@@H](CN2CCCn3nc(C#N)cc3C2)CCC1=O 1800410622 XRSPTBRAZGXMIL-LBPRGKRZSA-N 287.367 0.829 30 50 CCEA N#C[C@@H]1CCC[C@@H]1NC[C@@H](O)C1(C(=O)O)CCOCC1 2325829977 XHMDKXOQERZTOZ-SDDRHHMPSA-N 282.340 0.511 30 50 CCEA CC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O 1515937 WMVWTQCZPYSQPL-UONOGXRCSA-N 259.261 0.225 30 50 CCEA N#Cc1ccc(S(=O)(=O)N2CCOCC23CCC3)cn1 123715974 PVNCQMSZAGEWIP-UHFFFAOYSA-N 293.348 0.897 30 50 CCEA CS(=O)(=O)c1ccc(C#N)cc1S(C)(=O)=O 71789873 HDQGGHQIOTYVLO-UHFFFAOYSA-N 259.308 0.365 30 50 CCEA C=CCNC(=O)CN1CCC[C@H](CCC(=O)O)C1 43585544 MXSKABLGHLARPS-LLVKDONJSA-N 254.330 0.865 30 50 CCEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(C)c1=O 202745161 TZJOBHDIWYLLLW-UHFFFAOYSA-N 293.128 0.471 30 50 CCEA CO[C@H]1C[C@@H](CN(C)C(=O)c2cc(C#N)cn2C)N(C)C1 330509285 BCKVOSZXDJRBTL-STQMWFEESA-N 290.367 0.688 30 50 CCEA C[C@H](NCC(=O)Nc1ccc(C#N)cc1)c1ncn(C)n1 444716748 GUZWDBCYKYJFQP-JTQLQIEISA-N 284.323 0.976 30 50 CCEA CN(C)C(=O)C[C@@]1(O)CCCN(c2nccnc2C#N)C1 591617664 HJJCSGWXXNEVRJ-AWEZNQCLSA-N 289.339 0.158 30 50 CCEA C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nnn(C(C)C)n1 933458585 DGGFTGICMNWWGU-BDAKNGLRSA-N 266.305 0.719 30 50 CCEA C[C@@H]1CN(C(=O)c2cccc(CC#N)c2)C[C@H]1C(N)=O 285375665 FPQAOEYSFZLLAK-ZWNOBZJWSA-N 271.320 0.946 30 50 CCEA CC#CC(=O)N[C@@H](C(=O)NC)c1ccc(F)c(F)c1 1875363029 UUDHLVYLJNFMAG-GFCCVEGCSA-N 266.247 0.891 30 50 CCEA C#C[C@H](CO)NC(=O)c1cc(O)nc2ccc(F)cc12 1625165397 MBDOZFMLURPTRC-SECBINFHSA-N 274.251 0.803 30 50 CCEA C/N=C(/O)NCC(=O)N1CCC[C@@H](c2ncc[nH]2)C1 330498265 ABHSJWWOSLVVRP-SECBINFHSA-N 265.317 0.249 30 50 CCEA Cn1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccnc(C#N)c1 285392493 FTUDPTNCGPDSGX-JSGCOSHPSA-N 297.318 0.947 30 50 CCEA C[C@@H](C#N)N1CCN(CCNC(=O)C2CCC2)CC1 195559618 XPWBAUXRPKDFEJ-LBPRGKRZSA-N 264.373 0.432 30 50 CCEA N#Cc1ccc(N2CC[C@@](O)(Cn3ccnn3)C2)cn1 585788984 PTSXCISURSANDB-ZDUSSCGKSA-N 270.296 0.186 30 50 CCEA C[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)C(N)=O 1547200754 CPBZYANBUPTUAJ-QCCBYXMRSA-N 260.249 0.136 30 50 CCEA O/C(CN1CCOCC1)=N/C[C@H]1CCn2ccnc2C1 328636881 VSXPIOPLTFACEJ-LBPRGKRZSA-N 278.356 0.734 30 50 CCEA C=C(CCC(=O)OC)C(=O)N1CC[C@H](OC(=O)N(C)C)C1 1616032378 MMHOJADRQQBDFY-NSHDSACASA-N 298.339 0.795 30 50 CCEA CN1C(=O)[C@]2(c3ccccc31)[C@@]1(C#N)C(=O)N=C(O)[C@]12C#N 205725303 XCDVULLZTDRVJW-FICVDOATSA-N 292.254 0.431 30 50 CCEA CC1(C)N=C(O)N(CCCn2cnc(C#N)c2C#N)C1=O 330718905 AQFFUAYAFZQQOB-UHFFFAOYSA-N 286.295 0.551 30 50 CCEA Cc1ccc(=O)n(CC(=O)N2CCC[C@@](C)(C#N)C2)n1 670435309 UGXHKJCOMZONKC-AWEZNQCLSA-N 274.324 0.704 30 50 CCEA Cc1nc([C@H]2CCCN(c3nc(=N)c(C#N)c[nH]3)C2)n[nH]1 670464642 ZWCRMXASZXZEFN-VIFPVBQESA-N 284.327 0.571 30 50 CCEA CC#CC(=O)N[C@H]1CS(=O)(=O)N(C)c2ccccc21 1875369730 DAYLIMBURGJJTJ-NSHDSACASA-N 278.333 0.647 30 50 CCEA CN1C(=O)[C@H]2COC[C@@H]1CN(C(=O)c1ccccc1C#N)C2 1875248141 ZBKYQUBDUBLXRN-OLZOCXBDSA-N 299.330 0.487 30 50 CCEA N#Cc1cc(F)ccc1N1CC[C@](O)(Cn2ccnn2)C1 585788284 AOVNENKQIBKNAK-CQSZACIVSA-N 287.298 0.930 30 50 CCEA N#CCCN(CC1CC1)C(=O)CN1CCCC[C@H](O)C1=O 591704171 TWKAZQXGRDXFJZ-ZDUSSCGKSA-N 293.367 0.512 30 50 CCEA O/C(N=c1cco[nH]1)=N/C[C@H]1CCn2ccnc2C1 328642796 YMLXNHXJXDUYRW-VIFPVBQESA-N 261.285 0.882 30 50 CCEA OCCN(CC#CCN(CCO)C1CCC1)C1CCC1 342118245 ANERJQPORFEXGX-UHFFFAOYSA-N 280.412 0.683 30 50 CCEA CCN1C[C@H](NC(=O)c2cc(C#N)c[nH]2)[C@@H](OC)C1 534589544 FWOLWZDLYFLKQS-RYUDHWBXSA-N 262.313 0.335 30 50 CCEA C=CCNC(=O)CN1CCc2ccnc(N(C)C)c2C1 1875274994 LIRARIYYJSRBNC-UHFFFAOYSA-N 274.368 0.808 30 50 CCEA C=CCS(=O)(=O)N1CCC(C(=O)O)(n2ccnc2)CC1 72435754 JPZCMMJFCXHCIG-UHFFFAOYSA-N 299.352 0.275 30 50 CCEA C[C@@H]1CN(CCOc2ccc(C#N)cc2)C[C@H]1C(N)=O 286311554 VGKGDUZIWYCWGC-BXUZGUMPSA-N 273.336 0.990 30 50 CCEA C=CC[C@@]1(C(=O)N2CCN(C[C@H](O)CC)CC2)CCCN1 888095949 FYDCHVCLPYQLTF-ZBFHGGJFSA-N 295.427 0.600 30 50 CCEA C#CCN(C)[S@](C)(=O)=NC(=O)C1(SC)CC1 1615550724 LWCDXJNPILVYFB-MRXNPFEDSA-N 260.384 0.986 30 50 CCEA N#Cc1cc(N2CC[C@@](O)(Cn3ccnn3)C2)ccn1 585789271 YJZDFAXQVSKRAS-ZDUSSCGKSA-N 270.296 0.186 30 50 CCEA Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO 364157002 PIMVIHAYONYBOZ-RYUDHWBXSA-N 298.339 0.960 30 50 CCEA N#C[C@@H]1CC(F)(F)CN1C(=O)CC1OCCCO1 1875370525 RYJMTWFSZZKGRT-QMMMGPOBSA-N 260.240 0.899 30 50 CCEA N[C@H](CS)C(=O)OB(c1ccccc1)c1ccccc1 169744572 SUDWLTDWOVDMJO-CQSZACIVSA-N 285.177 0.593 30 50 CCEA COc1ccc(C=Nn2c(O)nnc(C)c2=O)cc1OC 409415853 AQXSKMYVBTVQFA-UHFFFAOYSA-N 290.279 0.552 30 50 CCEA N#CC1(NC(=O)CN2C[C@@H](F)C[C@H]2CO)CCCCC1 368420788 XEWXSVIOTCGICD-RYUDHWBXSA-N 283.347 0.734 30 50 CCEA CC(=O)Nc1ncc(S(=O)(=O)N(C)[C@H](C)C#N)s1 1260705677 VXEUGQRULPMOGK-ZCFIWIBFSA-N 288.354 0.634 30 50 CCEA CC(C)(C)OC(=O)N1CCN(C(=O)[C@]2(C)CO2)CC1 2325898870 AWNLAHWLUJTGOE-ZDUSSCGKSA-N 270.329 0.855 30 50 CCEA CN(Cc1cc(O)n2ncc(C#N)c2n1)C[C@H](O)C1CC1 1459634706 ZJWWDMCWHNDDCB-LBPRGKRZSA-N 287.323 0.509 30 50 CCEA CCOc1ccc(N2C(=O)C[C@H](NCC#N)C2=O)cc1 95528637 LNKOACNOJFAKRD-LBPRGKRZSA-N 273.292 0.830 30 50 CCEA C#CCN(C(=O)c1cnc2[nH]ncc2c1)[C@@H]1CCOC1 1875391740 LJHSBOZZNKHLLR-GFCCVEGCSA-N 270.292 0.822 30 50 CCEA CO[C@H]1COCC[C@@H]1NC(=O)c1ccc(C#N)nc1 1565511316 PZLBTMJUIKJYDD-RYUDHWBXSA-N 261.281 0.487 30 50 CCEA N#Cc1cccc(CS(=O)(=O)N2CCO[C@H](CN)C2)c1 165635136 IMGDCYVHYKAWFP-CYBMUJFWSA-N 295.364 0.048 30 50 CCEA CCS(=O)(=O)C[C@H](C)N(C)c1cc(C#N)nc(C)n1 585133122 UUTPVUJWFSDROP-VIFPVBQESA-N 282.369 0.916 30 50 CCEA N#Cc1cnccc1N1CCN(C[C@H](O)C2CC2)CC1 1615541408 BISQYCXUBLLQKO-HNNXBMFYSA-N 272.352 0.846 30 50 CCEA CN1C[C@H]2CN(c3cnccc3C#N)CCN2C1=O 369683971 QVPBCEDWHLZCBO-NSHDSACASA-N 257.297 0.509 30 50 CCEA O=[N+]([O-])/N=C1/NCCN1Cc1ccc(Cl)nc1 4474604 YWTYJOPNNQFBPC-UHFFFAOYSA-N 255.665 0.688 30 50 CCEA endogenous,in-man N#CCCCS(=O)(=O)NCc1cn2c(n1)CCCC2 328608495 QFDFBWWEHVUNHB-UHFFFAOYSA-N 282.369 0.943 30 50 CCEA N#CC1(C(=O)N2CCO[C@H](C(=O)O)C2)CCCC1 237961112 HQUXHMDOPTZLCQ-VIFPVBQESA-N 252.270 0.382 30 50 CCEA COCc1cc(C#N)ccc1N1C[C@@H](O)[C@H](CC(N)=O)C1 1875398287 KDFNKIWKZCWELH-BXUZGUMPSA-N 289.335 0.377 30 50 CCEA CC[C@@H](C#N)NS(=O)(=O)c1n[nH]c2ncccc12 952884175 VGCYECWQDJIFCV-ZETCQYMHSA-N 265.298 0.538 30 50 CCEA Cc1ccc(S(=O)(=O)/N=C2\NC(=O)CS2)cc1 18083549 XFYKTBKTAXHSAH-UHFFFAOYSA-N 270.335 0.903 30 50 CCEA CN(C)[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1O 218002804 WXEIYMFCBIOZGU-STQMWFEESA-N 259.309 0.305 30 50 CCEA COC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N 328592025 OEGRHODBMUKZHU-SNVBAGLBSA-N 283.328 0.604 30 50 CCEA CC(=O)N1CCO[C@H](CN=c2cc(C)c(C#N)c(C)[nH]2)C1 534651685 XJXHRGLABISVDD-CYBMUJFWSA-N 288.351 0.651 30 50 CCEA CCn1ncc(CN(C)c2nc(=N)c(C#N)c[nH]2)c1C 670455106 ZKDBTRBEGHQZMH-UHFFFAOYSA-N 271.328 0.922 30 50 CCEA COc1ccc(C#N)cc1CN1CCN2C(=O)NC[C@H]2C1 130482079 HPAQYDCIKDCDNE-ZDUSSCGKSA-N 286.335 0.776 30 50 CCEA CC(C)(C)OC(=O)NOCC(=O)ON1C(=O)CCC1=O 72399400 ZZBOTLREHORFCK-UHFFFAOYSA-N 288.256 0.050 30 50 CCEA in-vitro O=C(O)[C@@H]1C[C@@H](O)CN1Cc1cc(C#CCO)cs1 828644612 LSOIEOXQNAGERN-PWSUYJOCSA-N 281.333 0.112 30 50 CCEA O=C(N[C@H]1CCCN(O)C1=O)c1ncc2ccccn12 868562027 BOAZTBDZEJSRRC-JTQLQIEISA-N 274.280 0.444 30 50 CCEA N#Cc1ccnc(N2CCN(C(=O)C3(O)CC3)CC2)c1 1875290623 SZAXMIWMSSRTTR-UHFFFAOYSA-N 272.308 0.127 30 50 CCEA Cc1cc(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)cc(O)n1 360446815 KJTWVQUHTNNPKP-ZDUSSCGKSA-N 286.335 0.908 30 50 CCEA N#Cc1cc(F)ccc1N1CCN(C(=O)[C@@H]2CO2)CC1 1875373376 ZMNHMJOXBBRIDL-ZDUSSCGKSA-N 275.283 0.745 30 50 CCEA Cc1cccc(NC(=O)N[C@H]2CCCN(O)C2=O)n1 583651698 QNWKOUGOQAUWLJ-VIFPVBQESA-N 264.285 0.892 30 50 CCEA Cc1cc(O)n(CCN2CCOCC2)c(=O)c1C#N 9531625 ZGCFHLNCQVBTGI-UHFFFAOYSA-N 263.297 0.066 30 50 CCEA CN1CC(=O)OB(c2cccc3ccccc23)OC(=O)C1 170170767 ZHHWCMVMTLVGRP-UHFFFAOYSA-N 283.092 0.567 30 50 CCEA N#Cc1cc2n(n1)CCCN(C(=O)C[C@@H]1CCOC1)C2 426737339 DVYYMJFXMFARMT-NSHDSACASA-N 274.324 0.914 30 50 CCEA C[C@]1(O)C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)C1 332482525 VUPGCRWTJHKQHC-KLPPZKSPSA-N 266.322 0.750 30 50 CCEA Cc1nn(C)c(C)c1/C(O)=N/[C@]1(CCO)CCOC1 330428972 KFHMCJREDGMKMV-CYBMUJFWSA-N 267.329 0.883 30 50 CCEA C=CCn1c(SCC(=O)NC)nnc1C1CCNCC1 426583898 CACSNBOLZWXVMG-UHFFFAOYSA-N 295.412 0.769 30 50 CCEA CN(C)CC#CCNC(=O)c1cn(Cc2ccccc2)nn1 585134417 RPYQPTMRXUDUBG-UHFFFAOYSA-N 297.362 0.621 30 50 CCEA C=CCS(=O)(=O)NC(=O)[C@H]1CCC[C@@H](OC)C1 408132864 MGVYNUYMAAZGJI-VHSXEESVSA-N 261.343 0.824 30 50 CCEA C#CCN1CCCN(C(=O)[C@@H]2CCc3cncn3C2)CC1 585117866 BJRRHAQIPPEVGO-CQSZACIVSA-N 286.379 0.613 30 50 CCEA O=C1CS/C(=N\N=C2/C(=O)Nc3ccccc32)N1 1057162 AHULYAQAIQPYFY-UHFFFAOYSA-N 260.278 0.562 30 50 CCEA C[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 2384957 COMUWNFVTWKSDT-SSDOTTSWSA-N 286.284 0.507 30 50 CCEA in-vitro C=CCNC(=O)CN(C)C[C@@H]1CCN(C)C1(C)C 1529098466 GLYHOWFOWHODRT-LBPRGKRZSA-N 253.390 0.951 30 50 CCEA C[C@@H]1CC[C@H]2CNC(=NC[C@@H]3CCC(=O)N3C)N2C1 2325801728 TXAUGAGUDRZMNS-WOPDTQHZSA-N 264.373 0.667 30 50 CCEA C=CCn1nnc(NC(=O)COc2ccccc2)n1 10148920 AAMGCISFLBHRAR-UHFFFAOYSA-N 259.269 0.877 30 50 CCEA CCCN1CCN(C(=O)c2cc(C#N)c[nH]2)C[C@H](O)C1 97394434 ITVGAJLNBKNIRM-GFCCVEGCSA-N 276.340 0.415 30 50 CCEA CS(=O)(=O)O[C@@H]1[C@H]2[C@H]3[C@H]4[C@H]2[C@@H]2[C@@H]1[C@@H]3[C@@H]4C21OCCO1 247554703 XAOXLOGVUALWOO-QSTCKXIFSA-N 284.333 0.072 30 50 CCEA O=[N+]([O-])[C@]12[C@@H]3C[C@@H]4C(=NO)[C@@H]5C[C@H](/C3=N/O)[C@@H]1[C@H]5[C@H]42 257357576 OYJXOZHNJPJXFU-ICRZAUPISA-N 263.253 0.824 30 50 CCEA CC(C)(C)OC(=O)N1CC(COS(C)(=O)=O)C1 66324277 LVYVGVJPTGKRSM-UHFFFAOYSA-N 265.331 0.830 30 50 CCEA in-vitro C=CCN1C[C@@H](C(=O)NC(C)(C)COC)CC1=O 952872478 QIEOBMKAABFVQM-JTQLQIEISA-N 254.330 0.562 30 50 CCEA Cc1[nH]c(C#N)cc1C(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 886996584 ZECKBRZXTSAGLX-CHWSQXEVSA-N 289.335 0.855 30 50 CCEA C#CCOc1cccc(C=C2C(=O)NC(=S)NC2=O)c1 2990609 CWUSMIJWPAJMRB-UHFFFAOYSA-N 286.312 0.613 30 50 CCEA Cc1cc(=N[C@H](CO)Cc2cnc[nH]2)[nH]c(C)c1C#N 2356162588 GEJDNYHJIJUQDH-LBPRGKRZSA-N 271.324 0.731 30 50 CCEA C#C[C@@H](COC)NC(=O)c1ccc(N2CCCC2)nn1 584908672 XTLYWXHCDLCRKY-NSHDSACASA-N 274.324 0.455 30 50 CCEA C#CCNCC(=O)NC[C@H](O)c1ccc(F)cc1 585136583 LTGMWFILORQETR-LBPRGKRZSA-N 250.273 0.198 30 50 CCEA N#CCCN1CCN(C(=O)c2ccc(CN)o2)CC1 134825773 CDKLEUQGDNTTAL-UHFFFAOYSA-N 262.313 0.410 30 50 CCEA 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291.351 0.872 30 50 CCEA O=c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)cn[nH]1 33837548 ZYNLKSQIVBWWCF-NYYWCZLTSA-N 276.212 0.225 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)NCC[C@H](C)N 178909675 QBUGWSMSXXKMQW-JTQLQIEISA-N 267.354 0.882 30 50 CCEA COCC/N=C(/O)NC[C@H]1CCn2ccnc2C1 328614576 AKUDSORUJMGVJY-JTQLQIEISA-N 252.318 0.596 30 50 CCEA COC(=O)c1ccccc1C(=O)ON1C(=O)CCC1=O 2563924 GIJSYLHKJRKNDW-UHFFFAOYSA-N 277.232 0.694 30 50 CCEA CN(C)C[C@H]1CN(C[C@@H](C#N)CCC#N)CCO1 229517590 AMWSCZBILMJSAB-OLZOCXBDSA-N 250.346 0.692 30 50 CCEA CN(CC1CC1)C[C@H]1CN(c2nccnc2C#N)CCO1 328635836 NQOYREADZRICNR-ZDUSSCGKSA-N 287.367 0.895 30 50 CCEA Cc1[nH][nH]c(=NC(=O)[C@@H]2CN(C(C)C)CCO2)c1C#N 377260881 QHPBGEUKZWMTBH-NSHDSACASA-N 277.328 0.059 30 50 CCEA N#Cc1cnc(NC[C@@H]2CCn3ncc(C(N)=O)c3C2)cn1 275674654 VVIZUJGOTAPHCV-SECBINFHSA-N 297.322 0.318 30 50 CCEA COc1cc(C#N)ccc1S(=O)(=O)N[C@@H]1CCCNC1 225428040 YPALYKCMACYKHJ-LLVKDONJSA-N 295.364 0.597 30 50 CCEA CC(=O)N[C@@H](CC#CCNC(=O)OC(C)(C)C)C(=O)O 4899635 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CCEA C=Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1 170161608 RMGMSNLWDRCFFR-UHFFFAOYSA-N 259.070 0.057 30 50 CCEA C=CCn1c(CN)nnc1SCc1nncn1CC 534590253 LKZZUYFXKBPPCZ-UHFFFAOYSA-N 279.373 0.827 30 50 CCEA Cn1cc(CN2CCC[C@](O)(CC(N)=O)C2)cc1C#N 888078598 ACAPKJFDDMYWFP-AWEZNQCLSA-N 276.340 0.099 30 50 CCEA CCN(CCNS(=O)(=O)CCCC#N)CC(F)F 170616376 GLGWUTZKIXAAMN-UHFFFAOYSA-N 283.344 0.797 30 50 CCEA CCOc1ccccc1OCC(=O)N1CC(O)(CC#N)C1 170601789 DXPHDGBLNPIBMT-UHFFFAOYSA-N 290.319 0.951 30 50 CCEA C=CCNC(=O)CN1CCNC(=O)[C@]1(C)CCC 187349763 MJCGYEOTJBCNAE-ZDUSSCGKSA-N 253.346 0.279 30 50 CCEA O=C(NO)c1ccc(=O)n(CCOc2ccccc2)n1 671994793 DTXUOMSFVFYLSV-UHFFFAOYSA-N 275.264 0.441 30 50 CCEA COC(=O)[C@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 1535543863 XAXXGXIWADHYGD-GFCCVEGCSA-N 257.286 0.986 30 50 CCEA COC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169747362 OMKFGJOPZQLNCN-UHFFFAOYSA-N 264.090 0.562 30 50 CCEA CN(C)c1cc(C(=O)N[C@@H](C#N)CO)c2ccccc2n1 408522821 MDBMSPVZJCEFFZ-JTQLQIEISA-N 284.319 0.915 30 50 CCEA CC[C@@](O)(CCCO)CNc1ncc(C#N)c(N)n1 828747892 ODHDFHQOJTXRAS-GFCCVEGCSA-N 265.317 0.256 30 50 CCEA C=CCN(CC=C)C(=O)[C@H]1CCC(=O)N(CCN(C)C)C1 11842829 BPCACBSJZAHIDW-AWEZNQCLSA-N 293.411 0.987 30 50 CCEA O=[N+]([O-])N=C1NCN(c2cccc([N+](=O)[O-])c2)CN1 2895599 WAIMYOAZUFTKKM-UHFFFAOYSA-N 266.217 0.057 30 50 CCEA C#CCOC1CN(C(=O)CC2CCN(OC)CC2)C1 1875274745 XTBNILOKJHDMSW-UHFFFAOYSA-N 266.341 0.511 30 50 CCEA N#Cc1c(SCC(N)=O)nsc1SCC(N)=O 2272226 GBUPWISHNDJJJN-UHFFFAOYSA-N 288.379 0.170 30 50 CCEA C=CCNC(=S)N(CC=C)[C@H]1CCS(=O)(=O)C1 4304885 AXBQBYBLDDVGSJ-JTQLQIEISA-N 274.411 0.722 30 50 CCEA C#C[C@H](COC)NC(=O)c1ccc(N2CCCC2)nn1 584908671 XTLYWXHCDLCRKY-LLVKDONJSA-N 274.324 0.455 30 50 CCEA Cc1cc(C)c(C#N)c(N2CC[C@@]3(CNC(=O)CO3)C2)n1 1800412306 XMQKCAWYAIOQDW-OAHLLOKOSA-N 286.335 0.665 30 50 CCEA CNC(=O)[C@@]1(COC)CCCN1Cc1ccc(C#N)o1 591627250 AAFOYBKMWXFODC-AWEZNQCLSA-N 277.324 0.878 30 50 CCEA C[C@H]1CN(C(=O)NCCC#N)C[C@@]2(CCOC2)O1 390833341 GIGKTMLJILFNGN-CMPLNLGQSA-N 253.302 0.489 30 50 CCEA CC#CCN1CCN(CC#CC)[C@@H](C(=O)N(C)C)C1 229879771 VDRMABXFQLOWES-CQSZACIVSA-N 261.369 0.107 30 50 CCEA CCc1nnc(NC[C@H](O)CO)c(C#N)c1CC 124095355 OBVJLKXQRYVOLQ-QMMMGPOBSA-N 250.302 0.238 30 50 CCEA Cc1cc(C)c(C#N)c(NC[C@@H]2CN(C)C(=O)CO2)n1 826758627 NJEQEAFOHTYJOG-LLVKDONJSA-N 274.324 0.839 30 50 CCEA COc1ncc(B2OC(C)(C)C(C)(C)O2)c(OC)n1 169743586 RKHZHTLJEUBARP-UHFFFAOYSA-N 266.106 0.793 30 50 CCEA in-vitro Cc1cc(C#N)nc(=NC[C@H]2CN(CC(C)C)CCO2)[nH]1 573784131 MWANKOASMDLVKQ-AWEZNQCLSA-N 289.383 0.847 30 50 CCEA C#CCNC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H](C)C1 374295092 LXQHDOBPGBVFMZ-UONOGXRCSA-N 278.400 0.287 30 50 CCEA C[C@@H]1COC[C@@](CO)(CNc2cnccc2C#N)N1C 1875398612 YNCOBRYDFFKEHA-RISCZKNCSA-N 276.340 0.447 30 50 CCEA CC#CC(=O)NC1CCN(c2ccccc2C(N)=O)CC1 1875363063 FALMEEFOXUSDQC-UHFFFAOYSA-N 285.347 0.894 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCNC[C@H]1C 194358527 CVUPGXSCRKXSSQ-LLVKDONJSA-N 279.365 0.849 30 50 CCEA C#CCN(C)C(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O 55413510 MFZYJSRADLLIPX-LBPRGKRZSA-N 294.376 0.933 30 50 CCEA OC[C@@H]1C[C@H](O)CN1/C(O)=N/CCc1ccco1 331006362 LTTIAHBLXXDYQZ-UWVGGRQHSA-N 254.286 0.164 30 50 CCEA CC[C@@H](C)[C@@H](OC)C(=O)N=c1[nH]n(C)cc1C#N 331149989 HRPNKJFJPCYTIK-PSASIEDQSA-N 250.302 0.713 30 50 CCEA N#Cc1ncccc1S(=O)(=O)N1C[C@@H](F)C[C@H]1CO 373026171 MEKAFRZNGBPQIT-IUCAKERBSA-N 285.300 0.047 30 50 CCEA C=CCN1C[C@@H](C(=O)N2CCn3cncc3C2)CCC1=O 72473830 GPDZAAFUTWTFIP-LBPRGKRZSA-N 288.351 0.650 30 50 CCEA Cn1cc(O[C@@H]2CN(c3cccc(C#N)n3)C[C@H]2O)cn1 599114479 PBMCQEAIPUIYQB-CHWSQXEVSA-N 285.307 0.315 30 50 CCEA COC[C@]1(C(N)=O)CCCN1C(=O)c1cccc(C#N)c1 591665594 ORKBAGPJPZAMPQ-HNNXBMFYSA-N 287.319 0.665 30 50 CCEA COc1cc(CCN=C2NCC(OC)CN2)cc(OC)c1 2325863518 MDDRAMQOXNDOLL-UHFFFAOYSA-N 293.367 0.810 30 50 CCEA Cn1cc(N=C(O)N2CCN3C(=O)CC[C@@H]3C2)cn1 328944846 ASTJERRMWSFNGN-SNVBAGLBSA-N 263.301 0.272 30 50 CCEA C=CCN(C(=O)Cc1cc(C)on1)[C@@H]1CCS(=O)(=O)C1 330769162 MUVNVLDZBQRAEK-GFCCVEGCSA-N 298.364 0.727 30 50 CCEA CN1CC(=O)OB(c2ccc3ccccc3c2)OC(=O)C1 169810167 IBHKLPUIBULVIU-UHFFFAOYSA-N 283.092 0.567 30 50 CCEA in-vitro N#Cc1ccc(N2CC[C@@H](CN3CCOCC3)C2)nc1N 583574800 JTAYWANFNGPHSE-LBPRGKRZSA-N 287.367 0.694 30 50 CCEA CN1C[C@@H](C(=O)NC2(c3cccc(C#N)c3)CC2)NC1=O 408524159 YNMFLZJZHCPAHY-LBPRGKRZSA-N 284.319 0.687 30 50 CCEA C#CCN(C)C(=O)Cc1ccc(-n2cnnn2)cc1 191069086 OJGZRPKXHLTQPL-UHFFFAOYSA-N 255.281 0.296 30 50 CCEA N#CCCCCS(=O)(=O)N1CC2(CCC2)[C@@H]1C(=O)O 596034611 LUDRTIASIBLTSQ-JTQLQIEISA-N 286.353 0.949 30 50 CCEA Cc1cc(C#N)ccc1S(=O)(=O)N1CCO[C@H](CN)C1 229096952 XGXUMAVGSQRKQJ-GFCCVEGCSA-N 295.364 0.215 30 50 CCEA N#Cc1cccnc1N1CCN(Cc2ncc[nH]2)CC1 65381481 BHGOPOITRGWJRU-UHFFFAOYSA-N 268.324 0.999 30 50 CCEA COC(=O)[C@@H]1CN(C(=O)[C@H]2CO2)C[C@H]1Cc1ccccc1 1875373144 VAJOSBYUKZWZRP-MGPQQGTHSA-N 289.331 0.876 30 50 CCEA C[C@H](C#N)CNC(=O)C(F)(F)C(=O)NC[C@@H](C)C#N 583651436 NDARNHOBUZBOGY-OCAPTIKFSA-N 272.255 0.173 30 50 CCEA N#CCCCS(=O)(=O)NC[C@H]1CC(C(F)(F)F)=NO1 585115051 KGWIOZRYZYKATA-SSDOTTSWSA-N 299.274 0.917 30 50 CCEA Cc1cc(C)nc(/N=C(\N)N2CCC(C(N)=O)CC2)n1 4177277 ZKJZUIQIVLXSKN-UHFFFAOYSA-N 276.344 0.237 30 50 CCEA CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 14253608 FTSCEGKYKXESFF-LXTVHRRPSA-N 289.416 0.496 30 50 CCEA in-vivo Cc1ccc(C#N)cc1S(=O)(=O)N1CCO[C@@H](CN)C1 165638666 JYXNTQDAYXDTFI-LBPRGKRZSA-N 295.364 0.215 30 50 CCEA CCOC(=O)C(CCC#N)(NC(C)=O)C(=O)OCC 1570991 UGFIJCPHRLZQDK-UHFFFAOYSA-N 270.285 0.291 30 50 CCEA N#Cc1cc2c(=O)n(C[C@@H](O)C(F)(F)F)ccc2nc1O 67974921 WSOGRXUCPALDQM-SECBINFHSA-N 299.208 0.897 30 50 CCEA Cc1nccc(N=C(O)N[C@]2(CO)CCOC2)n1 330098344 BSVXLSCFXBFDOS-NSHDSACASA-N 252.274 0.072 30 50 CCEA CC#CC(=O)NCCC(=O)N1CCN(c2ccccc2)CC1 278975522 YAKQPXCDINPTLJ-UHFFFAOYSA-N 299.374 0.865 30 50 CCEA C=CCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12 4314094 KTRWCYWQBMAPLI-UHFFFAOYSA-N 287.323 0.489 30 50 CCEA C[C@H]1OCCN(Cc2cccc(C#N)c2)[C@@H]1C(N)=O 284568392 IYPFLYVYJGFYLJ-MFKMUULPSA-N 259.309 0.633 30 50 CCEA C=CCN1C[C@@H](C(=O)NCCSCC)CC1=O 952961121 LVZUHKVKVNILJB-JTQLQIEISA-N 256.371 0.890 30 50 CCEA N#Cc1ccc(NC[C@@H]2CC(C(N)=O)=NO2)c([N+](=O)[O-])c1 170603369 BNUMKEXKHQTXFA-QMMMGPOBSA-N 289.251 0.509 30 50 CCEA CN1CC[C@H]2OCCN(C(=O)c3ccc(C#N)cn3)[C@@H]2C1 551938063 AXNQQWKLJLFUDN-ZIAGYGMSSA-N 286.335 0.498 30 50 CCEA CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](CC=O)C1 642882317 RBTKZAPWMOSTEQ-SECBINFHSA-N 277.342 0.610 30 50 CCEA N#Cc1cccc(NC(=O)NCCN2CCNC2=O)c1 95499122 XRJIQHFIEFINHD-UHFFFAOYSA-N 273.296 0.705 30 50 CCEA CCC[C@@H](C(=O)N[C@@H]1CCN2CCC[C@@H]12)/C(N)=N\O 218473647 YKECVUOSSHOLRL-MXWKQRLJSA-N 268.361 0.502 30 50 CCEA C=CCn1c(CNC)nnc1S[C@H](C)C(=O)O 426490322 ONVMYRNJIPEMDR-SSDOTTSWSA-N 256.331 0.749 30 50 CCEA CO[C@H]1C[C@@H](CN(C)c2nccnc2C#N)N(C)C1 583617567 XJIZUSPZSKIPEF-QWRGUYRKSA-N 261.329 0.504 30 50 CCEA CC(C)c1nn(C)cc1N=C(O)N[C@]1(CO)CCOC1 331224601 DTKMINLIGMMAIN-ZDUSSCGKSA-N 282.344 0.830 30 50 CCEA CC#CC(=O)N[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 801145947 CDUVAHYYSIIMHC-LLVKDONJSA-N 272.304 0.940 30 50 CCEA N#Cc1ccccc1N1CCN(CCn2cc[nH]c2=O)CC1 252504191 VIAPRRZTJTULEP-UHFFFAOYSA-N 297.362 0.870 30 50 CCEA Cc1cc(C(=O)N[C@@H](C#N)C(N)=O)c2ccccc2n1 1150674968 IJZBNNDKRRCBNK-LBPRGKRZSA-N 268.276 0.651 30 50 CCEA CC(=O)C12[C@@H]3[C@@H]4[C@H]5[C@H]1[C@@H]1O[C@@H]1[C@H]5C2(C(C)=O)[C@H]4[C@H]1O[C@@H]31 254616728 TYRMFXIMXWHQHA-BOJRQIIVSA-N 272.300 0.437 30 50 CCEA Cc1cc(C#N)nc(N(C)[C@@H](C)C[S@](C)=O)n1 281216228 QQZQDDHYKFZLAE-XYZCENFISA-N 252.343 0.860 30 50 CCEA CC1(C)CC(=O)C(=CNC(C)(CO)CO)C(=O)C1 100446473 OSZWTHNKCJWYPJ-UHFFFAOYSA-N 255.314 0.161 30 50 CCEA CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 59206904 HEGSGKPQLMEBJL-PEBLQZBPSA-N 292.372 0.163 30 50 CCEA in-vitro CN1CC(=O)OB([C@@H]2O[C@@H]2c2ccccc2)OC(=O)C1 257355197 PBBIZHDNLWGLBI-CHWSQXEVSA-N 275.069 0.186 30 50 CCEA N#Cc1ccc([N+](=O)[O-])c(NC[C@H]2CC[C@H](C(N)=O)O2)c1 302213710 NRZQRXIXHBKBEX-BXKDBHETSA-N 290.279 0.911 30 50 CCEA CN(C)C(n1n[n+]([O-])c2cc(Cl)ccc21)=[N+](C)C 8700952 TZQKHFZRFSOXBM-UHFFFAOYSA-N 268.728 0.361 30 50 CCEA CC1(C)OB(c2cnc3c(c2)NC(=O)CO3)OC1(C)C 203535638 HVCWJQJUVCYLAA-UHFFFAOYSA-N 276.101 0.712 30 50 CCEA C=CCN1C[C@@H]2CN(C(=O)NC(C)C)C[C@]2(C(=O)O)C1 91593557 VOQLKWLAVCMUSF-BXUZGUMPSA-N 281.356 0.609 30 50 CCEA N#CC1(c2ccc(C(=O)N3CCOC[C@@H]3C(N)=O)cc2)CC1 180576727 KYJMMXLTEWHMPT-CYBMUJFWSA-N 299.330 0.568 30 50 CCEA N#Cc1ccc(N2CCC([C@@H](O)C(N)=O)CC2)cc1 299739371 NRIKLIVWINSMSP-CYBMUJFWSA-N 259.309 0.621 30 50 CCEA C#CCCC1(CCC(=O)N2CC(=O)N(CCOC)C2)N=N1 952881915 KJEGTNXQAQXGMV-UHFFFAOYSA-N 292.339 0.617 30 50 CCEA CCCn1cnnc1CNc1ncc(C#N)c(N)n1 1506400318 CMOUMXSXVIMHSZ-UHFFFAOYSA-N 258.289 0.544 30 50 CCEA C=CCN(C(=O)[C@@H]1CCN2CCOC[C@H]12)C1CC1 1615547484 AUEDANLXBDJBAU-CHWSQXEVSA-N 250.342 0.884 30 50 CCEA C[C@H](O)C(=O)N1CCN([C@H]2CC[C@@H](C#N)C2)CC1 407988106 ABQBWYPDXPCJCL-TUAOUCFPSA-N 251.330 0.204 30 50 CCEA C[C@@H](C(=O)N1CCOC[C@H]1C#N)N(C)CC(F)(F)F 408149070 GIRYWZGNBWFBPF-DTWKUNHWSA-N 279.262 0.620 30 50 CCEA CN(C)c1noc(C/N=C(/O)Nc2cnn(C)c2)n1 330911088 VVOQIQWCKTWHNO-UHFFFAOYSA-N 265.277 0.395 30 50 CCEA Cc1cccc(S(=O)(=O)N2CCNC[C@@H]2C)c1C#N 193361375 HXSHZVIUEXKOGU-NSHDSACASA-N 279.365 0.849 30 50 CCEA C=CCCS(=O)(=O)NCc1nc[nH]c1C(=O)OCC 1666386763 OJDIXRKTXJDRMK-UHFFFAOYSA-N 287.341 0.582 30 50 CCEA CC[C@@H](CO)N/C=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 102855465 LROUTNNHRFNVJD-WLJLTVKHSA-N 297.351 0.588 30 50 CCEA Cc1cc(N2CCOCC2)nc(N2CCOCC2)c1C#N 31769719 ZKMFQONOZHCDSN-UHFFFAOYSA-N 288.351 0.935 30 50 CCEA O=C(NCC#C[C@H]1CCCCO1)c1cn2c(n1)COCC2 891107811 UUBLWXNCHQKFQG-GFCCVEGCSA-N 289.335 0.716 30 50 CCEA C=CCn1cc(CNC[C@@H](O)c2nccn2C)c(C)n1 55109072 KNQDMADZIKNUBI-CYBMUJFWSA-N 275.356 0.934 30 50 CCEA CC#CCN1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 257365897 ARSDMNRBUCZIJR-HIFRSBDPSA-N 263.385 0.494 30 50 CCEA N#Cc1ccc(N2CCC[C@@H]2Cn2cncn2)nn1 611240630 KQPYUGDHHBZLNG-LLVKDONJSA-N 255.285 0.609 30 50 CCEA CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 83428815 HFZOBQSHTNNKFY-UHFFFAOYSA-N 297.112 0.209 30 50 CCEA N#Cc1cnc(NCCCN2CCC[C@@H](O)C2)nc1N 826799205 KVJOKLPMHSJYSW-LLVKDONJSA-N 276.344 0.189 30 50 CCEA CC(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1Nc1ccc(C#N)cn1 1565528047 FCKODKUKYRVVEY-GHYVTOPFSA-N 272.308 0.657 30 50 CCEA CCC(CC)[C@H](CN=C(NC)NC)N1CCOCC1 225528265 PNSAYNBKYCIEJO-ZDUSSCGKSA-N 270.421 0.918 30 50 CCEA CC(C)(Br)C(=O)ON1C(=O)CCC1=O 103691091 QBJWGGWPQPRVKW-UHFFFAOYSA-N 264.075 0.767 30 50 CCEA N#Cc1ccc(CN2CC[C@](O)(c3cnn[nH]3)C2)cc1F 583618126 DYQNMQIXNPMPOB-CQSZACIVSA-N 287.298 0.909 30 50 CCEA Cc1cccc(NC(=O)N[C@@H]2CCCN(O)C2=O)n1 583651695 QNWKOUGOQAUWLJ-SECBINFHSA-N 264.285 0.892 30 50 CCEA CC#CC(=O)NC1(CNC(=O)OC(C)(C)C)COC1 862298940 LWJBZJCBXOLNSV-UHFFFAOYSA-N 268.313 0.420 30 50 CCEA CC1(C)CC(=O)C(=CN[C@@H](CC(=O)O)C(=O)O)C(=O)C1 19790771 VSKAAGHROGMFPF-QMMMGPOBSA-N 283.280 0.346 30 50 CCEA biogenic CN(CC(=O)N1CCC(O)CC1)c1ccc(C#N)cn1 1875254873 JZIPBLFRYNQTSN-UHFFFAOYSA-N 274.324 0.373 30 50 CCEA C#CCN1CCNC(=O)CC12CN(C(=O)OC(C)(C)C)C2 585133184 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1875378908 KXXJZOWCZOGVFX-LLVKDONJSA-N 251.330 0.710 30 50 CCEA CC1=CC(=O)/C(=C\Nc2cccc(-n3cnnn3)c2)C(=O)O1 1547200761 DGXQXPPVKOFQOL-KPKJPENVSA-N 297.274 0.988 30 50 CCEA C=CCNC(=O)CN(c1ccccc1F)S(C)(=O)=O 2961207 JAVRJBMNYNKXIJ-UHFFFAOYSA-N 286.328 0.894 30 50 CCEA C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)NCC)c1 6746243 DIGIEIRKVGLNKL-UHFFFAOYSA-N 298.364 0.909 30 50 CCEA CC(=O)[C@@H]1[C@H]2[C@H]3O[C@H]3[C@H]3[C@H](C(C)=O)[C@H]4[C@@H]5O[C@H]5[C@@H]1[C@@H]4[C@H]23 254763756 HYMWUTKIJJGHKZ-FIGXTYALSA-N 274.316 0.683 30 50 CCEA CC1(C)OB(c2ccccc2S(N)(=O)=O)OC1(C)C 205590209 LNCWDOHRBSGHDP-UHFFFAOYSA-N 283.158 0.633 30 50 CCEA CN(CCC#N)C(=O)CCN1C[C@H](O)C2(CC2)C1 364437756 BQNYHACLCRXHNY-NSHDSACASA-N 251.330 0.205 30 50 CCEA CCOC(=O)c1c([N+](=O)[O-])c(C)[nH]c(=O)c1C#N 8603296 DAZOHUVXTFNNMV-UHFFFAOYSA-N 251.198 0.640 30 50 CCEA C#CCOC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 20707135 DYKZQWYXUCTRQP-KRWDZBQOSA-N 288.391 0.815 30 50 CCEA N#Cc1cccc(C2(NC(=O)CN3CCOCC3)CC2)c1 285861197 AZIKNYCJEAIJDQ-UHFFFAOYSA-N 285.347 0.996 30 50 CCEA N#Cc1c[nH]c(N2CCC(Cn3ccnc3)CC2)nc1=N 670460744 UEXBMQFNNOKMSQ-UHFFFAOYSA-N 283.339 0.874 30 50 CCEA CCOC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 169747364 VZLFZIQQRQKCGX-UHFFFAOYSA-N 278.117 0.953 30 50 CCEA CO[C@H]1C[C@@H](CO)N(C(=O)c2cccc(C#N)c2)C1 311642455 LEZGYPUTVMDXRF-STQMWFEESA-N 260.293 0.780 30 50 CCEA C=C(C)CN(CC)C(=O)CN1CCN(C[C@H](C)O)[C@@H](C)C1 247095175 HWOMCPMAHHYMCZ-GJZGRUSLSA-N 297.443 0.798 30 50 CCEA C=CCn1cc(CN2CC[C@](N)(C(=O)O)C2)c(C)n1 67757532 XVECDPZPMKVQDV-CYBMUJFWSA-N 264.329 0.365 30 50 CCEA C=CCN1C[C@H](C(=O)N(C)CC2(CO)CCC2)CC1=O 584889490 LXRGADGOHIMJJU-GFCCVEGCSA-N 280.368 0.642 30 50 CCEA C=CCOCCNC(=O)N1CC[C@@H]2OCCN(C)[C@@H]2C1 225461014 YHVSMMPGORMDEX-OLZOCXBDSA-N 283.372 0.304 30 50 CCEA CN=c1ccc(C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c[nH]1 375805092 KXNUUQAYDOLYBA-ZDUSSCGKSA-N 285.351 0.358 30 50 CCEA C=CCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C 7602017 DCQZPVJYEZWDBR-UHFFFAOYSA-N 299.338 0.662 30 50 CCEA C#C[C@@H]1CCCN(C(=O)CN(C)c2ncnc3[nH]cnc23)C1 521396734 AJMOEWLCHOVSGY-LLVKDONJSA-N 298.350 0.661 30 50 CCEA Cn1nnc(CNC2(c3ccc(C#N)cc3)CCOCC2)n1 527813843 XZSIILJQGLGMEV-UHFFFAOYSA-N 298.350 0.877 30 50 CCEA COC(=O)c1sccc1NN=C(C#N)S(C)(=O)=O 254517142 OOGAPDPPVHJYGJ-UHFFFAOYSA-N 287.322 0.828 30 50 CCEA CC1=CC(=O)C[C@]2(C)[C@@H]1CC1=C(C)C(=O)O[C@]1(O)[C@@H]2O 1077995407 MNNCBMRTYDNEHU-QZKOUSHUSA-N 278.304 0.855 30 50 CCEA biogenic CC1(C)OB(c2cc(O)cc(S(N)(=O)=O)c2)OC1(C)C 206123017 BCAUHXSRPCOAED-UHFFFAOYSA-N 299.157 0.339 30 50 CCEA CC#CC(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@@H](N(C)C)C1 854632080 CHBXJUCTDFNHQE-KGLIPLIRSA-N 293.411 0.703 30 50 CCEA C=CCN(Cc1ncc[nH]1)[C@@]1(C)CCS(=O)(=O)C1 65432039 ZSKCDZNCHVUHBY-LBPRGKRZSA-N 269.370 0.975 30 50 CCEA Cc1c(CN2CCOCC2)c(O)n(C)c(=O)c1C#N 169254 QBZBCWCKBBKZBI-UHFFFAOYSA-N 263.297 0.103 30 50 CCEA C=CCOc1cccc(C(=O)NCCNS(C)(=O)=O)c1 952961378 PWEZQZUUFZIHAA-UHFFFAOYSA-N 298.364 0.530 30 50 CCEA C[C@H](CC(N)=O)N(C)Cc1ccc(C#CCO)s1 952867535 ODBOERAOJQBSKJ-SNVBAGLBSA-N 266.366 0.788 30 50 CCEA CN1CCN(c2ccc(C#N)cn2)C[C@@]12CCNC(=O)CC2 107409037 BBYGBQKUAGHGCW-MRXNPFEDSA-N 299.378 0.744 30 50 CCEA CC#CC(=O)NCC(C)(C)[C@H]1COCC12OCCO2 1556979942 PFMQPERLYTWXBJ-LLVKDONJSA-N 267.325 0.542 30 50 CCEA Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)[C@H]3CO3)n2)c1 1875372843 NTGOAXIJFZPXOE-PSASIEDQSA-N 273.296 0.751 30 50 CCEA C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccnc(C#N)c1 281703505 FNAYBJYXYYQBSF-KWQFWETISA-N 258.281 0.350 30 50 CCEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)C3CCC3)C[C@@H]2C1=O 215061429 OVZWLFUGKTZNDZ-ABAIWWIYSA-N 292.335 0.344 30 50 CCEA CCNC(=NCC1(CS(C)(=O)=O)CC1)NCC 253428556 DOYGOBLVGUCJJJ-UHFFFAOYSA-N 261.391 0.386 30 50 CCEA C#CC1(O)CN(S(=O)(=O)c2ccc(C)cc2)C1 95628892 HZMIQKHGXQUABN-UHFFFAOYSA-N 251.307 0.364 30 50 CCEA CCN1C[C@@H](NC(=O)Nc2ccc(C#N)nc2)CC1=O 299792439 FRDORQHGCZDAGL-NSHDSACASA-N 273.296 0.696 30 50 CCEA CN(C)C(=O)[C@H]1CN(Cc2cc(C#N)n(C)c2)CCO1 584885152 GGWIVNCWPMLPJL-CYBMUJFWSA-N 276.340 0.186 30 50 CCEA C=CCn1c(S(=O)(=O)Cc2ccccc2)n[nH]c1=O 170617083 RRIHPWYMJLZADN-UHFFFAOYSA-N 279.321 0.731 30 50 CCEA CCOC(=O)c1csc(CCN=C(NC)NC)n1 188957424 CKJHQFNBLMATPF-UHFFFAOYSA-N 270.358 0.657 30 50 CCEA CC1(C)OB(c2ccc(S(C)(=O)=O)cc2N)OC1(C)C 170003670 UOPXMEYKMJMPIF-UHFFFAOYSA-N 297.185 0.972 30 50 CCEA N#Cc1cnn2ccn(C[C@H]3CCCS(=O)(=O)C3)c12 329203964 WNOGKAJCZBPRII-SNVBAGLBSA-N 278.337 0.832 30 50 CCEA Cc1cn2c(=O)cc(Cn3nc(C#N)ccc3=O)nc2s1 1875328673 GIIDQCKHFDOBDI-UHFFFAOYSA-N 299.315 0.541 30 50 CCEA O/C(=N/[C@@H]1[C@H]2COC[C@H]21)N1[C@H]2CC[C@H]1CC(O)C2 330034548 WNEKMXXBUVLHDU-QATXWYEKSA-N 252.314 0.533 30 50 CCEA N#Cc1ccc(OC2CN(S(=O)(=O)C3COC3)C2)cc1 330230894 WRQYIYUWCMKHMG-UHFFFAOYSA-N 294.332 0.350 30 50 CCEA O=C(O[C@H]1C[C@@H]2N[C@H](C1)[C@H]1O[C@@H]21)[C@@H](CO)c1ccccc1 238767582 MOYZEMOPQDTDHA-CTTWBBHYSA-N 289.331 0.576 30 50 CCEA biogenic O=C(C#C[C@H]1CCCNC1)NC[C@@H](O)c1ccc(F)cc1 585136497 IICSHUCCYARWHM-IUODEOHRSA-N 290.338 0.978 30 50 CCEA C[C@@]1(N2CCOCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N\O 19325207 VYCFGBOIQXZVRC-PCGPPNOCSA-N 283.328 0.135 30 50 CCEA CC(C)[C@@](O)(C#CCN(CCO)CCO)c1ccccc1 2287901 BIBWZOVOQNDORL-KRWDZBQOSA-N 291.391 0.820 30 50 CCEA CC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@H](N=[N+]=[N-])[C@H]2O1 25627371 ILZYHGRBGYIOSE-ANZWQOBJSA-N 254.246 0.816 30 50 CCEA N#Cc1cnc(NCCN2CCC[C@@H](CO)C2)nc1N 670459748 KMJUATRNLLSJGU-SNVBAGLBSA-N 276.344 0.047 30 50 CCEA C#CCCC1(CCC(=O)Nc2cnn(CC(N)=O)c2)N=N1 952882652 NTADQWMZMQTRIE-UHFFFAOYSA-N 288.311 0.663 30 50 CCEA C=CCN1C[C@H](C(=O)NC(C)(C)COC)CC1=O 952872480 QIEOBMKAABFVQM-SNVBAGLBSA-N 254.330 0.562 30 50 CCEA C[C@@H](O)CN1CCN(c2ccc(C#N)nc2)[C@H](C)C1 192797480 JUVPDIBJWQAPGL-VXGBXAGGSA-N 260.341 0.845 30 50 CCEA Cc1cc(C[C@@H]2CN(C(=O)c3cc(C#N)c[nH]3)C[C@H]2O)n[nH]1 1704280027 JGRDKBXKKRPNDP-BXUZGUMPSA-N 299.334 0.594 30 50 CCEA C=C(C)CS(=O)(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2 263478820 KDBWOQHFZNWOIO-GUBZILKMSA-N 259.327 0.830 30 50 CCEA Cc1nc(C(C)(C)N/C(O)=N/C[C@H]2CN(C)CCO2)no1 329135045 GDNQSRHWXSQLAL-JTQLQIEISA-N 297.359 0.447 30 50 CCEA CC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC#N 238900581 JQRMOFASSVNOCM-UHFFFAOYSA-N 290.327 0.168 30 50 CCEA CC(C)(C)OC(=O)N1CC(OS(C)(=O)=O)C1 2548653 XXBDTKYKFFIAEY-UHFFFAOYSA-N 251.304 0.582 30 50 CCEA in-vitro Cc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1 5687221 KQEDEZJAHRSQAZ-UHFFFAOYSA-N 262.294 0.294 30 50 CCEA CN(C/C(O)=N/c1ncn[nH]1)S(=O)(=O)c1ccccc1 18221767 OOZBHINZYWLKEM-UHFFFAOYSA-N 295.324 0.713 30 50 CCEA N#C[C@@H]1C(=O)NC(=S)[C@@H](C(N)=O)C12CCCCC2 32869 GUJCEJIFEZCLDD-HTQZYQBOSA-N 265.338 0.635 30 50 CCEA O=C1C[C@@H](S(=O)(=O)O)c2ccccc2/C1=N/O 2913590 XGYNQVLREHBPNE-ZAGORRGESA-N 255.251 0.767 30 50 CCEA C[C@@H]1[C@@H](NC(=O)[C@H]2CO2)CC(=O)N1Cc1ccccc1 1875372691 KWGTZOCNAZORQN-KGYLQXTDSA-N 274.320 0.691 30 50 CCEA C=CCN(CC=C)C(=O)N1CC[C@](OC)(C(=O)O)C1 704152535 UWCIARNAXBYLCM-CYBMUJFWSA-N 268.313 0.956 30 50 CCEA O=C1CN(C(O)=Nc2cnn(CC(F)(F)F)c2)CCN1 330866504 OGYCHJVWQRXIFZ-UHFFFAOYSA-N 291.233 0.423 30 50 CCEA N#Cc1cccc(NC(=O)CCN2C[C@@H](O)C[C@@H](O)C2)c1 610614890 WDSBNWFUZIBDOT-OKILXGFUSA-N 289.335 0.314 30 50 CCEA CN(CC(=O)O)S(=O)(=O)c1ccc(C#N)s1 230322550 UIZLCUMZHJEWRN-UHFFFAOYSA-N 260.296 0.325 30 50 CCEA CC(=O)NC[C@@H]1CN(c2snc(C)c2C#N)CCO1 283746544 KDKOPAHNQCKADZ-SNVBAGLBSA-N 280.353 0.665 30 50 CCEA CC#CC(=O)NCCC(=O)N1CCOc2ccccc2C1 1875363113 PEFQMBIAEUPDHE-UHFFFAOYSA-N 286.331 0.937 30 50 CCEA CC(C)C[C@H](NC(=O)CC#N)C(=O)N1CC[C@H](N(C)C)C1 569713137 RRPFRPPKTRHVSK-STQMWFEESA-N 294.399 0.593 30 50 CCEA C[C@@H]1CCO[C@H]1CCn1cnc2ncc(C#N)c(=O)n21 1875291171 QGPDAOZXACNREY-KOLCDFICSA-N 273.296 0.578 30 50 CCEA C=CCNC(=S)N1CCN(C(=S)NCC=C)CC1 5426472 RRETVDAXCHDWHK-UHFFFAOYSA-N 284.454 0.725 30 50 CCEA C[S+](C)c1c(O)n(-c2ccccc2F)c(=O)[nH]c1=O 4820211 PMXJXNDUYKAEDJ-UHFFFAOYSA-O 283.304 0.607 30 50 CCEA COc1ccc(/C=N/Nc2nc(=O)cn[nH]2)c(OC)c1 9691975 HEPWJUIWEUUZEB-AWNIVKPZSA-N 275.268 0.628 30 50 CCEA 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