smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@]1(O)NC(=O)[C@]2(C#N)C(C#N)(C#N)[C@]12c1ccccc1 1087466 JYXCAGNNQZSMQY-YUELXQCFSA-N 278.271 0.320 30 40 CCEB CN(C)/C=N/c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1 104272054 XPEDWRMUCWJRTR-MISBYSQRSA-N 284.291 0.083 30 40 CCEB C#CCNC(=O)Cn1cnc2sc(C)c(C)c2c1=O 7479322 FNKWCMHSZWZRCQ-UHFFFAOYSA-N 275.333 0.824 30 40 CCEB C=CCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 89893945 QCQIKBQUQFCIFZ-OLZOCXBDSA-N 272.414 0.804 30 40 CCEB O=C(NCC#CCN1CCOCC1)NCc1ccccc1 75164909 MQKLUOBFGJDOFB-UHFFFAOYSA-N 287.363 0.821 30 40 CCEB N/C(CC(=O)O)=C(/O)N=C(Cc1ccccc1)C(=O)O 1560405215 RDOPPUNKBHUYCU-XONBKLNWSA-N 278.264 0.915 30 40 CCEB N/C(=N\O)c1nn(-c2cccc3ccccc23)c(=O)[nH]c1=O 5642809 XHJFEMHQPUPKMN-UHFFFAOYSA-N 297.274 0.169 30 40 CCEB N#Cc1ncn(CC(=O)N[C@@H]2CCOc3ccccc32)n1 21915088 DFIORFVYZZIGNA-LLVKDONJSA-N 283.291 0.790 30 40 CCEB N#Cc1ccc(CN2CCN(CCC(N)=O)CC2)cc1 23258979 YSAZENQREDXPSF-UHFFFAOYSA-N 272.352 0.551 30 40 CCEB C=CCNC(=O)NC(=O)CN(C[C@H]1CCOC1)C1CC1 36396631 YUBVIROAAWKOKJ-LLVKDONJSA-N 281.356 0.499 30 40 CCEB N#Cc1cccnc1N1CCC[C@@H](N2CCNC2=O)C1 48302483 ZGNCAEWEFBNZRZ-GFCCVEGCSA-N 271.324 0.947 30 40 CCEB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(C#N)c1 8884293 GBSSQCRXTIDWAY-LBPRGKRZSA-N 293.348 0.921 30 40 CCEB C[C@H](Cn1cccn1)N[C@H](C)C(=O)N(C)CCC#N 71879146 HGDZWQMSEYTFTP-VXGBXAGGSA-N 263.345 0.622 30 40 CCEB CCc1cc(=O)[nH]c(SC/C(O)=N/c2ncn[nH]2)n1 33175250 UGIGTAYVBGFTMK-UHFFFAOYSA-N 280.313 0.831 30 40 CCEB C[C@@H](NC(=O)NCc1cc(C#N)ccc1F)C(=O)N(C)C 96439270 WHKAKFWWYNPBIH-SECBINFHSA-N 292.314 0.973 30 40 CCEB N#Cc1cn(C[C@H]2COc3ccccc3O2)c(=O)nc1O 48229413 KFUFCAXSHWFJGV-JTQLQIEISA-N 285.259 0.661 30 40 CCEB N#Cc1ccc(CN2CCCN(CC(N)=O)CC2)cc1 39935333 ZFCKSZFEBFYNPQ-UHFFFAOYSA-N 272.352 0.551 30 40 CCEB CN(CCC#N)C(=O)CN1CCC(c2cn[nH]c2)CC1 65595200 GXHZHNZHJXWLMP-UHFFFAOYSA-N 275.356 0.961 30 40 CCEB CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)NCC#N 97299743 SVODXYWRBQCQJN-LLGDCAAFSA-N 267.354 0.884 30 40 CCEB CCN1CCN(c2nc(C)c(CC#N)c(=O)[nH]2)CC1 13639785 KFARRRSFZQBXRZ-UHFFFAOYSA-N 261.329 0.286 30 40 CCEB Nc1nnnn1/N=C/C=C\c1cccc([N+](=O)[O-])c1 16399735 VFZBLCSLDGVQJK-MCCJMSTNSA-N 259.229 0.711 30 40 CCEB COc1cc(/C=N/NC(N)=S)cc(OC)c1O 5357243 VQIQQYLIOAABJK-LFYBBSHMSA-N 255.299 0.577 30 40 CCEB N#Cc1ccc(OCCCN2CCN(CCO)CC2)cc1 36205501 HATDPCLBVJRUKO-UHFFFAOYSA-N 289.379 0.937 30 40 CCEB N#Cc1ccnc(N2CCN(CC(=O)N3CCCC3)CC2)c1 43533152 WNYPPUWZIYHQOV-UHFFFAOYSA-N 299.378 0.698 30 40 CCEB N#CCNC(=O)CCN1C(=O)COc2ccccc21 58226247 JXTTYZYPVHHRSO-UHFFFAOYSA-N 259.265 0.442 30 40 CCEB N#Cc1nccnc1N1CCN(Cc2ccon2)CC1 78451200 IGBQVMDFRWRKMB-UHFFFAOYSA-N 270.296 0.658 30 40 CCEB CC(C)(C)OS(=O)(=O)[C@H]1CCS(=O)(=O)C1 12175065 BZKMJGQQKGVHQB-ZETCQYMHSA-N 256.345 0.318 30 40 CCEB N#Cc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1 3247501 MKRHEFACHIYDFJ-UHFFFAOYSA-N 288.288 0.305 30 40 CCEB C=C(C)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C 40076 LCUKJIAGXIIGTR-UHFFFAOYSA-N 299.128 0.762 30 40 CCEB C=CCN1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 101224902 MPWCLEKZJVNRIA-VTGGRPATSA-N 299.377 0.183 30 40 CCEB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2[C@@H]2[C@@H]1[C@H]1O[C@H]21 103933494 QLHSLXIBVPVVQW-KLVXDSBYSA-N 295.298 0.480 30 40 CCEB C/C(Cn1ncc(N2CCOCC2)c(Cl)c1=O)=N\O 12338424 FHZHAHFTMYLDQR-RIYZIHGNSA-N 286.719 0.583 30 40 CCEB CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])o1 408731201 LEGZHZSGCMUQFK-SNVBAGLBSA-N 280.240 0.991 30 40 CCEB C[C@@H]1CN(C2CC2)C[C@@H]1NS(=O)(=O)N(C)CCC#N 79099967 VOIVFIQIEWZCCW-PWSUYJOCSA-N 286.401 0.149 30 40 CCEB CCOCCO[C@@H](C)C(=O)n1ncc(C#N)c1N 57556886 BQIKTNDAQPDBKB-QMMMGPOBSA-N 252.274 0.419 30 40 CCEB CCSCC[C@H](NC(C)=O)/C(C)=N/NC(N)=S 17300382 MAPNJWLLMVDKNE-PBJWJZLWSA-N 276.431 0.843 30 40 CCEB CC1=NOC(=O)/C1=N/Nc1ccc(S(=O)(=O)O)cc1 102034016 PYMQOHNVADJHEK-FMIVXFBMSA-N 283.265 0.634 30 40 CCEB C[C@@]12C(C#N)(C#N)[C@]1(C#N)C(=O)N[C@@]2(N)c1ccccc1 15107846 FWNQIUNNVNZYJN-YUELXQCFSA-N 277.287 0.491 30 40 CCEB C#CCOC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 75140001 FNUASKSGHWZHEB-WCQYABFASA-N 275.308 0.506 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C#N 218439511 UEFDBSAQGHHGDT-AXFHLTTASA-N 254.286 0.557 30 40 CCEB COc1cc(/C=N\NC(N)=S)ccc1OCC(=O)O 33304685 XXOSFTQVWUVLJT-ACAGNQJTSA-N 283.309 0.326 30 40 CCEB C=CCNC(=O)[C@@H](C)N1CCN(Cc2noc(C)n2)CC1 74311368 PPHRTFNWTFMJQY-LLVKDONJSA-N 293.371 0.186 30 40 CCEB N/N=C(\N)SCCCCCCS/C(N)=N/N 17290066 BSCUKRJCQHGCGU-UHFFFAOYSA-N 264.424 0.390 30 40 CCEB N#Cc1cnc(N2C[C@@H](CO)[C@H](CO)C2)c(Cl)c1 528109401 POAMMYHTYXCMFC-UWVGGRQHSA-N 267.716 0.644 30 40 CCEB CCCOc1ccc(/C=N/n2nnnc2N)cc1OC 4719469 DPRKUKGQBQCGBE-RIYZIHGNSA-N 276.300 0.935 30 40 CCEB COc1ccc(/C(C)=N\NS(C)(=O)=O)c(OC)c1 356143 UIYZVJGCLJKFNG-WQLSENKSSA-N 272.326 0.977 30 40 CCEB CCN(CC)c1ccc(/C=N\n2nnnc2N)cc1 1882677 MSICXDXAWVBRHQ-ZROIWOOFSA-N 259.317 0.984 30 40 CCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H]1CCCNC1=O 58341511 FATVQRVJIHLQAN-GWCFXTLKSA-N 287.319 0.720 30 40 CCEB C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1 5249711 XMZPGGLTTJDVDA-UHFFFAOYSA-N 280.288 0.402 30 40 CCEB CC1=CC[C@@]2(C#N)C3(N=C(N)[C@@]2(C#N)C1)OCCO3 19818478 VOVRHYJXRBXJDF-RYUDHWBXSA-N 258.281 0.818 30 40 CCEB N#C[C@H]1C(=O)N=C(N)NC12CCN(Cc1ccccc1)CC2 20636430 ZTRJTLDBCQIJTC-ZDUSSCGKSA-N 297.362 0.605 30 40 CCEB Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCC#N)C2)n1 4967836 GZPMCENJXRMYPA-GFCCVEGCSA-N 273.340 0.950 30 40 CCEB C#CCN1C(=O)c2ccc(C(=O)O)cc2S1(=O)=O 36333671 UJCCBADZUGEOLM-UHFFFAOYSA-N 265.246 0.163 30 40 CCEB CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(Cl)cc1 96524642 KJGFWMQEMHPKCG-UUOLZROSSA-N 277.729 0.924 30 40 CCEB CC1(C)CN(c2nccnc2C#N)CCS1(=O)=O 89919587 YKOUKAMLFLGDTJ-UHFFFAOYSA-N 266.326 0.362 30 40 CCEB C#C[C@@H](O)[C@@H]1OC(C)(C)O[C@H]1[C@@H]1COC(C)(C)O1 5120817 OPGOMFIKUOUDTJ-RCWTZXSCSA-N 256.298 0.652 30 40 CCEB NC(=S)N/N=C/c1ccccc1S(=O)(=O)O 6567746 DSGBCYBRVJWYMJ-BJMVGYQFSA-N 259.312 0.100 30 40 CCEB Cc1ncc(CO)c(/C=N/Nc2cnccn2)c1O 3924410 APNFZMJPTNADCK-FZSIALSZSA-N 259.269 0.824 30 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C=C(Br)CNC(=O)CN(C)c1cnccn1 49280650 ZNMMTDZWYKWCFF-UHFFFAOYSA-N 285.145 0.938 30 40 CCEB C=CCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C 225880605 DXHVGZGCWWHSIC-UHFFFAOYSA-N 289.382 0.763 30 40 CCEB C#CCN1C(=O)N[C@]2(CC(C)(C)OC2(C)C)C1=O 95944293 UPSNIEGRIGBNHY-CYBMUJFWSA-N 250.298 0.888 30 40 CCEB N#Cc1ccc(NC(=O)COC(=O)C2=COCCO2)cc1 3235799 HWFBGWPNSIJYQA-UHFFFAOYSA-N 288.259 0.928 30 40 CCEB CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC#N)CC#N)C(=O)C2=O 2666493 BITKDDBKZOMAHN-LSDHHAIUSA-N 287.319 0.827 30 40 CCEB CCOC(=O)CC1=N/C(=N\C(=N)N[N+](=O)[O-])SC1 104284528 WUCPQBUAPFLDQO-DHZHZOJOSA-N 273.274 0.199 30 40 CCEB CC(=O)N1N=C(N)/C(=N\Nc2cccc(Cl)c2)C1=O 5830616 BBNAPIDWSSFTEL-OQLLNIDSSA-N 279.687 0.769 30 40 CCEB CC1=C[C@@H]2NC(=O)[C@H](C)[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069119 MXFZSVGGCKFIHX-VWYCJHECSA-N 265.276 0.764 30 40 CCEB C=C[C@](C)(CC)C(=O)NCCN1CCS(=O)(=O)CC1 97104359 SPWKELJBXBJKPK-CYBMUJFWSA-N 288.413 0.435 30 40 CCEB C=C1CC[C@H]2C[C@H]1[C@]2(CO)[C@@H](O)[C@H](O)/C=C(\C)C(=O)O 1772591503 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0.573 30 40 CCEB C#CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 22761370 IPGXYCLFWNAYON-CYBMUJFWSA-N 256.305 0.785 30 40 CCEB N#Cc1ccccc1OCCN1CCS(=O)(=O)CC1 36161381 RWMIGUFJIPBXKX-UHFFFAOYSA-N 280.349 0.667 30 40 CCEB C#CCNC(=O)[C@H]1Cc2ccccc2CN1C(C)=O 60460587 KNXBDOLGDLLDML-CQSZACIVSA-N 256.305 0.709 30 40 CCEB C=CCn1nnnc1S[C@@H]1CCCCNC1=O 48873701 RIOJGGYDJPCHRR-MRVPVSSYSA-N 253.331 0.620 30 40 CCEB CNC(=O)[C@H](C#N)Cc1ccc2c(c1)n(C)c(=O)n2C 49544376 BYNAHCLWVNNJCR-JTQLQIEISA-N 272.308 0.305 30 40 CCEB CCOC(=O)/C(CCCCC(=O)O)=N\Nc1nc[nH]n1 584906265 RPHQOLSRTFVHCI-ZSOIEALJSA-N 283.288 0.781 30 40 CCEB Cc1nsc(NCCNS(C)(=O)=O)c1C#N 86254610 XMVQSDMDMJRAQF-UHFFFAOYSA-N 260.344 0.284 30 40 CCEB C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C 34294288 NLKBUJQLMRHSKP-ZETCQYMHSA-N 253.320 0.876 30 40 CCEB in-vitro N#CC1(C#N)[C@@H](/C(=N/N)c2ccccc2)[C@]1(C#N)C(N)=O 15107828 BNMVSJGYPAHCMK-IBPQXBLWSA-N 278.275 0.008 30 40 CCEB C#CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 7686242 SCVDZJBYCFCKDR-UHFFFAOYSA-N 264.306 0.483 30 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0.669 30 40 CCEB O=C1CCNC(=O)N1OS(=O)(=O)c1ccccc1 1693257 WESXRDCFIRLXTH-UHFFFAOYSA-N 270.266 0.249 30 40 CCEB COC(=O)c1sc(N)c(C(=O)OC)c1CC#N 3307990 QGMFXSCJIKMLDN-UHFFFAOYSA-N 254.267 0.970 30 40 CCEB C=CCNC(=O)[C@@H](C)Sc1nnnn1C1CC1 12761146 FZNVNKRSMKKCNB-SSDOTTSWSA-N 253.331 0.791 30 40 CCEB O=C(N[C@]1(CO)CSC/C1=N/O)c1ccccc1 13739443 MDLLYEJZODOWNH-XTCQQWIJSA-N 266.322 0.725 30 40 CCEB N#Cc1cc(C#N)c(SCc2nonc2N)nc1N 18191098 XYJOFWWRLUMBSA-UHFFFAOYSA-N 273.281 0.665 30 40 CCEB C=C(C)CN(CC)C(=O)CN1CCN(C[C@H](C)O)CC1 69949750 GKUHVBCPOFYSKW-AWEZNQCLSA-N 283.416 0.409 30 40 CCEB C=C(CO)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C 86010556 XJAZBGUDRZAOHM-HQRZJTNHSA-N 264.321 0.738 30 40 CCEB Cc1[nH]c2ccccc2c1/C=N/Nc1n[nH]c(=O)[nH]c1=O 5072229 QXSYDBHYMQOHSB-MKMNVTDBSA-N 284.279 0.694 30 40 CCEB Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1Cl 5427490 CEGJOTNTPJAMAJ-NYYWCZLTSA-N 267.636 0.699 30 40 CCEB CCN(CC)C(=O)CN1C(=O)[C@H]2C/C(=N\O)CC[C@H]2C1=O 100564938 QXASWRYVCWWFSF-XXKFPOPISA-N 295.339 0.470 30 40 CCEB COc1ccc(N/N=C2/C(=O)NN(C)/C2=N\C(C)=O)cc1 5829662 LDGZCKUXTJOYSN-ZXKCGDDJSA-N 289.295 0.385 30 40 CCEB C[C@@H](Oc1ccccc1C#N)C(=O)NCCCOCCO 96003226 YKRCITHKYFABFC-GFCCVEGCSA-N 292.335 0.841 30 40 CCEB C[C@@H]1CCCN(/C(N)=N/C[C@H]2CCCS2(=O)=O)C1 97016393 QACPGETYADVMIE-GHMZBOCLSA-N 273.402 0.610 30 40 CCEB C[C@H]1CN1C1=C(F)C(=O)C(N2C[C@H]2C)=C(F)C1=O 43427148 VAMDONFGOIOFPL-ICXXRBEISA-N 254.236 0.909 30 40 CCEB NC(=S)N/N=C1/CC[C@@H]2C[C@H]1CC/C2=N\NC(N)=S 4529824 LOWXUGWMBCGESM-BVRBHSCYSA-N 298.441 0.575 30 40 CCEB Cn1ncc2c(=O)n(C[C@@H](C#N)CCC#N)cnc21 40017788 GOEMDEXCGFVHPP-SECBINFHSA-N 256.269 0.574 30 40 CCEB COC(=O)N1[C@@H]2C=CC(=O)[C@@H](C=C2)N1C(=O)OC 1720391 AFHKOBZQDAQKKF-JGVFFNPUSA-N 252.226 0.484 30 40 CCEB CS(=O)(=O)NC[C@H]1CCCN(c2ncccc2C#N)C1 40520275 MTYIPXDQUAUAKD-LLVKDONJSA-N 294.380 0.719 30 40 CCEB C[C@@H](CC[C@@H](C)OS(C)(=O)=O)OS(C)(=O)=O 59867973 JDZNTUQRMDAIRO-OCAPTIKFSA-N 274.360 0.496 30 40 CCEB in-vitro CCn1cc(C#N)c(=O)n(Cc2ccc(C#N)cc2F)c1=O 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CCN1CCC[C@@H]1CN/C(N)=N/C[C@@H]1CCCO1 66244976 FCHIMFOAKKOGHV-NEPJUHHUSA-N 254.378 0.554 30 40 CCEB N#Cc1ccc(S(=O)(=O)NC2CCNCC2)cc1 37116490 DBAOLCXLFYTONI-UHFFFAOYSA-N 265.338 0.589 30 40 CCEB C[N+]12CC(=O)O[B-]1([C@@H](C=O)C1CCCCC1)OC(=O)C2 261508066 PJUAFQNQEFKGFF-QGLTVNCISA-N 281.117 0.635 30 40 CCEB CS(=O)(=O)c1ccc2ccn(OC[C@@H]3CO3)c2c1 154243 NDVMFMDJQZWZJJ-JTQLQIEISA-N 267.306 0.872 30 40 CCEB in-vitro C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 4103484 JRDBCKRYUIHFHT-UHFFFAOYSA-N 280.353 0.732 30 40 CCEB COc1cc(/C=N/NC(N)=S)ccc1OCCO 2102783 IIYVJWUOHWSCEG-NTUHNPAUSA-N 269.326 0.233 30 40 CCEB NC1=NC(=O)NC(=O)/C1=N/Nc1cccc(Cl)c1 103906759 WCBKVWLPGGYSPC-FRKPEAEDSA-N 265.660 0.715 30 40 CCEB N#CC1(C#N)[C@@H](c2ccccc2)C[C@@]2(O)C[C@@]1(C#N)C(=O)N2 102710628 WSNLJOMJIFIAJH-XNRPHZJLSA-N 292.298 0.926 30 40 CCEB COC(=O)CN(CC#N)C(=O)Cc1cccc(F)c1 96414471 WQWYMDFKZRZPMC-UHFFFAOYSA-N 264.256 0.893 30 40 CCEB CN1CCO[C@H](CNCCOc2ccc(C#N)cc2)C1 72267908 JPAYREDUZAQYIT-OAHLLOKOSA-N 275.352 0.857 30 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30 40 CCEB CCN1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 29694080 QVFQXNHSMHBTBM-UHFFFAOYSA-N 278.400 0.967 30 40 CCEB N#Cc1ccccc1N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O 100314607 XHORVXDSTBICDQ-IATRGZMQSA-N 296.282 0.929 30 40 CCEB N#CCSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1 8250498 IUIKRSGAMRNADK-ZETCQYMHSA-N 273.339 0.662 30 40 CCEB CCC[C@@H](C(=O)N[C@@H]1CCN2CCC[C@H]12)/C(N)=N/O 44877300 YKECVUOSSHOLRL-GMTAPVOTSA-N 268.361 0.502 30 40 CCEB Cc1ccc(S(=O)(=O)O[C@H]2CCS(=O)(=O)C2)cc1 4831953 HPFWDJBLUMEKKP-JTQLQIEISA-N 290.362 0.887 30 40 CCEB CNC(=O)[C@@H]1CN(Cc2cc(C#N)ccc2F)CCO1 97082038 JEIHVMCWBFYGQE-ZDUSSCGKSA-N 277.299 0.644 30 40 CCEB C#CCOc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1 409376848 DIXAZXSHOCHSJU-LBPRGKRZSA-N 268.276 0.875 30 40 CCEB CC(=O)OC1C[C@@H]2C[C@H](C1)[C@@H](C#N)C(=O)NC(=O)[C@H]2C#N 17020896 BWFHPTVEWXCIFG-PQENDOFNSA-N 289.291 0.270 30 40 CCEB C=CCN1CC[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565545095 XRBWUXNKMOHXKH-POQQGIQPSA-N 290.363 0.372 30 40 CCEB CC(=O)C1=C(O)C(=O)N(C[C@H](C)O)[C@@H]1c1cccnc1 82345 XYSJAATVDLEQTM-QPUJVOFHSA-N 276.292 0.747 30 40 CCEB N#C[C@H]1C(=O)NC(=O)[C@@H](C(N)=S)C12CCCCC2 2191507 WIGYUUNORLAYIB-JGVFFNPUSA-N 265.338 0.635 30 40 CCEB CCOC(=O)C1(C(=O)OCC)C(C#N)(C#N)C1(C#N)C#N 1643323 OWTIAOSIPUDBKX-UHFFFAOYSA-N 286.247 0.180 30 40 CCEB CSc1c(C#N)c(N)nc(SCC(N)=O)c1C#N 20814055 PXTYPPRXQAKQEX-UHFFFAOYSA-N 279.350 0.706 30 40 CCEB C[C@@H]1COCCN1c1ncnc2c1cnn2CCC#N 65520669 PSBCJQXADZYQPH-SNVBAGLBSA-N 272.312 0.965 30 40 CCEB Cc1nc(C)c(C#N)c(SCc2n[nH]c(=O)[nH]2)n1 92870218 LLTUEFFDBRFWMR-UHFFFAOYSA-N 262.298 0.669 30 40 CCEB Cc1cccc(S(=O)(=O)N[C@H]2CCCNC2)c1C#N 193353324 FRVJREYUKOVUTK-NSHDSACASA-N 279.365 0.897 30 40 CCEB COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@@H]2N(C)C)cc1 5674839 FCIWXSHKIPLRQR-IJEKBPOVSA-N 296.392 0.841 30 40 CCEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccccc1 15321088 SHFODPSQQBVISV-UBHSHLNASA-N 280.287 0.875 30 40 CCEB COC(=O)c1cc(=O)[nH]/c(=N/N=C\c2ccco2)s1 5387031 BUQRVRCMTXXGRU-SDQBBNPISA-N 279.277 0.751 30 40 CCEB Cn1nc(CC#N)c2c(-n3ncc(C#N)c3N)ncnc21 3852633 BFXGBAJYHDIWHM-UHFFFAOYSA-N 279.267 0.069 30 40 CCEB COc1ccc(-c2[nH]c(=O)[nH]c(=O)c2C#N)cc1OC 3205826 WNBDIGREZCIPLV-UHFFFAOYSA-N 273.248 0.619 30 40 CCEB CO[C@H]1C[C@@H](N=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](C)O1 4990452 SIISCWQRAMDAHA-WCTZXXKLSA-N 265.291 0.791 30 40 CCEB CCN1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21 101314983 YPAUJGKRRYVBIV-VCWUSONZSA-N 287.366 0.017 30 40 CCEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3OC[C@H](O3)[C@@H]3O[C@H]32)cc1 100253948 XIOHREILWINAMO-IEECTRCBSA-N 298.316 0.591 30 40 CCEB COc1cccc(/C=N/Nc2nc(=O)cn[nH]2)c1O 3945081 IHGFBHKAMFPDQI-LFYBBSHMSA-N 261.241 0.325 30 40 CCEB C#CC[C@H](NC(=O)c1cc(CC(C)C)n[nH]1)C(N)=O 89856494 RLYDELJRVPWYKL-JTQLQIEISA-N 262.313 0.215 30 40 CCEB CN([C@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1 97143773 MAPMPYSKICYEKM-LBPRGKRZSA-N 266.322 0.990 30 40 CCEB C[C@H](CO)N1CCN(c2cc([N+](=O)[O-])ccc2C#N)CC1 75094331 JUDTWSYFKGHWBH-LLVKDONJSA-N 290.323 0.969 30 40 CCEB N#Cc1cccc(C(=O)NCCn2cccnc2=O)c1 675007911 CODUBIZYMUHSTK-UHFFFAOYSA-N 268.276 0.545 30 40 CCEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C#N)cc1 242688450 VQJTXYYQFYIDSA-AGIUHOORSA-N 264.350 0.980 30 40 CCEB C=CCO[C@H](C)C(=O)NN1C(=O)NC2(CCCCC2)C1=O 58418600 ZYUUPEQSTODKMM-SNVBAGLBSA-N 295.339 0.863 30 40 CCEB CCC1(C/C(=N/N)c2ccccc2)C(=O)NC(=O)NC1=O 1267595 GNIJSRRWTNUFIG-ZDLGFXPLSA-N 288.307 0.502 30 40 CCEB NC(=O)C1(C(N)=O)O[C@H]1c1ccc(Br)cc1 27677 ADSGXOFPAHKFFK-ZETCQYMHSA-N 285.097 0.230 30 40 CCEB C=C[C@H](C)n1[nH]c(=O)n(-c2ccc(O)c([N+](=O)[O-])c2)c1=O 1616204 KQNWMCCNHHRGET-ZETCQYMHSA-N 292.251 0.688 30 40 CCEB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@@H]1[C@H]1O[C@H]21 103933498 QLHSLXIBVPVVQW-PRSXHHODSA-N 295.298 0.480 30 40 CCEB C#CCNS(=O)(=O)c1c(C)cccc1[N+](=O)[O-] 41639378 BQTTUFCCTWSBEP-UHFFFAOYSA-N 254.267 0.815 30 40 CCEB C[C@@H](C(N)=O)N1CCN(c2ccc(C#N)cc2F)CC1 58328152 YYWCRZCSDOOWGG-JTQLQIEISA-N 276.315 0.693 30 40 CCEB C=CCOc1ccc(CNn2nnnc2N)cc1OC 12854531 IPBOCWZZENWTHU-UHFFFAOYSA-N 276.300 0.572 30 40 CCEB C=CCO[C@H](C)C(=O)N1CCN(C[C@H](C)O)CC1 69877561 CITQTRFIDZAFCS-NWDGAFQWSA-N 256.346 0.103 30 40 CCEB C[C@H]1CN(CC/N=C(\N)NCC2CCC2)C[C@H](C)O1 69922646 RXQQEFRINAVXQR-RYUDHWBXSA-N 268.405 0.800 30 40 CCEB COc1ccc([C@]2(C)NC(=O)N(CC#N)C2=O)cc1 9254023 RXHMKFUQGKAKTP-ZDUSSCGKSA-N 259.265 0.986 30 40 CCEB C[C@@H](O)CN(C)S(=O)(=O)c1ccc(C#N)cc1F 96008630 QDNQFJMHDWXIPF-MRVPVSSYSA-N 272.301 0.699 30 40 CCEB CC1(C)OB(c2cnc(N3CCNCC3)nc2)OC1(C)C 218517621 PHUVWCNWYRCFFR-UHFFFAOYSA-N 290.176 0.185 30 40 CCEB COCC/N=C(/N)NC[C@@H]1COc2ccccc2O1 58157783 OFBPBCDJGXEQFI-SNVBAGLBSA-N 265.313 0.377 30 40 CCEB Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)[nH]c1=O 13142985 AFFISXLBJAWJBH-BQYQJAHWSA-N 271.276 0.552 30 40 CCEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)COC)CCO2 2055714920 YXWHAJPCIFKAFL-WZRBSPASSA-N 255.314 0.594 30 40 CCEB Cc1ccc(-n2nc(C#N)c(N3CCNCC3)n2)cc1 25183605 HCAYSVMDPGDELY-UHFFFAOYSA-N 268.324 0.857 30 40 CCEB N#Cc1ncn(Cc2nc(N)c3ccccc3n2)n1 14144396 VYILSBNSBLNCLO-UHFFFAOYSA-N 251.253 0.723 30 40 CCEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOCC1 14160465 KSDKJNSEEKXATJ-UHFFFAOYSA-N 289.335 0.655 30 40 CCEB N#CC1(C#N)[C@@H](/C(=N/N)c2ccccc2)[C@@]1(C#N)C(N)=O 15107834 BNMVSJGYPAHCMK-SVLVHEKOSA-N 278.275 0.008 30 40 CCEB Cc1cc(=O)[nH]c(N/N=C2\C(=O)Nc3ccccc32)n1 4533416 DUGBSBLUYUKWCE-UHFFFAOYSA-N 269.264 0.847 30 40 CCEB N#Cc1c(-c2ccco2)nc(SCC(N)=O)[nH]c1=O 21660132 YZYOQQVVYWLMOA-UHFFFAOYSA-N 276.277 0.479 30 40 CCEB N#CC1(NC(=O)CN[C@H]2CCc3ncnn3C2)CCCC1 89885496 YPIYIOGJIPRJJQ-NSHDSACASA-N 288.355 0.135 30 40 CCEB C=CCC[C@@H](O)CN1CCCN(S(C)(=O)=O)CC1 95966180 RICKQAFIQLHMOZ-GFCCVEGCSA-N 276.402 0.281 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C=O 218127974 HCYMMUZPNHACNH-AGIUHOORSA-N 293.300 0.635 30 40 CCEB O=C(NCC/C(O)=N/c1ncn[nH]1)c1cnccn1 72405524 RLNIWKICZPPTAH-UHFFFAOYSA-N 261.245 0.003 30 40 CCEB O/C(=N\c1ncn[nH]1)C1(n2cnnn2)CCCCC1 72403001 MYJGINUSUGLDBE-UHFFFAOYSA-N 262.277 0.739 30 40 CCEB CNC(=O)[C@H]1CN(Cc2ccc(F)c(C#N)c2)CCO1 97082060 DLBQAVXYNOQQCQ-CYBMUJFWSA-N 277.299 0.644 30 40 CCEB C=C[C@H](O)C#CC#C[C@H](O)[C@@H](O)[C@H](O)CCCCCCC 198397029 MMVNLSXYHISWMN-YVSFHVDLSA-N 294.391 0.983 30 40 CCEB biogenic,in-vitro C=CCN1CCO[C@H]2CCN(C(=O)COC)CC[C@H]21 2055745890 MHZUFIFTELUCBL-OLZOCXBDSA-N 268.357 0.511 30 40 CCEB N#CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2070821 ZWBBHAFLOVOXQR-UHFFFAOYSA-N 250.170 0.756 30 40 CCEB CC1=C(I)C(=O)[C@@H](C(=O)O)CN1 100190008 OVHKVAIGVKZIGR-BYPYZUCNSA-N 281.049 0.526 30 40 CCEB N#Cc1cccc(C(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)c1 107287288 POKYGOOHBWUNOQ-AVGNSLFASA-N 260.293 0.420 30 40 CCEB Cc1nnc(N(C)CC(=O)NC2CC2)c(C#N)c1C 24054548 HMNVICMOZNXGNW-UHFFFAOYSA-N 259.313 0.680 30 40 CCEB N#Cc1cnn(C(=O)CNC(=O)/C=C/c2ccccc2)c1N 57556329 FAVGCSWBJFPUCB-VOTSOKGWSA-N 295.302 0.807 30 40 CCEB N#CCNC(=O)CN1C(=O)CSc2ccccc21 58191698 LYGBOFZSKOCIBL-UHFFFAOYSA-N 261.306 0.765 30 40 CCEB CN(C)[C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccncc1 28615190 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2033531 JYMQDKORVKYFFV-JTQLQIEISA-N 273.335 0.745 30 40 CCEB COC(CNS(=O)(=O)c1ccc(C#N)cc1)OC 59939336 GVZBOVLPFHJNLZ-UHFFFAOYSA-N 270.310 0.455 30 40 CCEB C[C@](C#N)(NC(=O)CN1CCC2(CC1)OCCO2)C1CC1 26934217 ADCDZWIXEZISLN-CQSZACIVSA-N 293.367 0.634 30 40 CCEB C#CCNC(=O)[C@@H](C)N1CCN(C(=O)OC(C)(C)C)CC1 58162827 IDJVPOJTKSETBH-GFCCVEGCSA-N 295.383 0.677 30 40 CCEB C[C@H](C#N)CN(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 44968242 WJRMZMGQEUGYAE-ZJUUUORDSA-N 273.358 0.222 30 40 CCEB CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CO 39046340 GBUOWVDRNWNHOE-DTWKUNHWSA-N 295.357 0.333 30 40 CCEB C#CCNC(=O)N1CCN(C(=O)c2cccc(O)c2)CC1 78394302 OHIDJNYDVFJWBD-UHFFFAOYSA-N 287.319 0.493 30 40 CCEB C=CCNS(=O)(=O)c1ccc(OCC(=O)NC)cc1 226687291 ZQTNIPXDJOOSFE-UHFFFAOYSA-N 284.337 0.276 30 40 CCEB CCOC(=O)c1ncn([C@@H](C#N)C(=O)OCC)c1N 40452 QLJYTUARWZEDJC-ZETCQYMHSA-N 266.257 0.270 30 40 CCEB Cc1ccccc1OCCn1c(=O)c(C#N)cn(C)c1=O 11458702 FJZDNAWOWWJTSK-UHFFFAOYSA-N 285.303 0.806 30 40 CCEB Cc1ccc(C(=O)NCCNc2ncccc2C#N)c(=O)[nH]1 75119961 QPFWDGSUPXUVFC-UHFFFAOYSA-N 297.318 0.792 30 40 CCEB Cc1ccn(Cc2nnnn2C(C)C)c(=O)c1C#N 97148272 ONRTVUXEVVEBKY-UHFFFAOYSA-N 258.285 0.644 30 40 CCEB C#CCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=S 33850387 JTRSEGYVIISHFV-NTUHNPAUSA-N 278.293 0.774 30 40 CCEB CCOc1ccc(C#N)cc1NCC(=O)NC(=O)NC 49066578 OAHHWUAVXFEYGG-UHFFFAOYSA-N 276.296 0.824 30 40 CCEB CC(C)(NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)O 40910827 YYRAHONQDSMPKK-UHFFFAOYSA-N 282.321 0.841 30 40 CCEB CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C#N)cc1 32611316 LPRZRWROHAGYSK-GFCCVEGCSA-N 293.348 0.921 30 40 CCEB CNC(=O)c1sc2nc(CC#N)[nH]c(=O)c2c1C 20282795 YKQUYIPYUZJPCC-UHFFFAOYSA-N 262.294 0.719 30 40 CCEB CCOC(=O)/C(C(=O)c1ccccc1)=C(/N)NCCCO 4349594 QLXWPOQYHDEESB-OWBHPGMISA-N 292.335 0.575 30 40 CCEB CC#CC/N=C1/NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 97022619 JHFXRRBLIYPGMM-GFCCVEGCSA-N 292.383 0.890 30 40 CCEB CN(C)c1ccc([N+](=O)[O-])cc1/C=N/NC(N)=S 408997498 MSCBQFVICRFASQ-WUXMJOGZSA-N 267.314 0.828 30 40 CCEB C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 408708542 JSECYYGZXLBNCP-UHFFFAOYSA-N 287.319 0.820 30 40 CCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC 408708479 IKUVQPRCWMXQHB-UHFFFAOYSA-N 261.281 0.287 30 40 CCEB C#CCOc1ccccc1CN(C)S(=O)(=O)N(C)C 69740002 WTPFHRSVIZHFAA-UHFFFAOYSA-N 282.365 0.937 30 40 CCEB Cc1c(/C=N/NC(N)=S)c(=O)n(-c2ccccc2)n1C 243792 VFOGUHADTUZDBY-OVCLIPMQSA-N 289.364 0.652 30 40 CCEB C#CCOc1ccc(/C=C2\NC(=O)NC2=O)cc1OC 2986469 ROXGXKXPDDXREL-YFHOEESVSA-N 272.260 0.888 30 40 CCEB C=CCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O 6584604 QUXNINYIFLEABM-UHFFFAOYSA-N 296.392 0.793 30 40 CCEB C#CCNC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 47442530 CPUFVUZBNIJKDI-UHFFFAOYSA-N 271.251 0.735 30 40 CCEB C[C@H](O)CNS(=O)(=O)Cc1cccc(C#N)c1 35611253 FKCONMQDGSPNKV-VIFPVBQESA-N 254.311 0.358 30 40 CCEB C/N=C(\NCCCc1cnn(C)c1)NCCOC 75583100 TUPXJINZOFOBFX-UHFFFAOYSA-N 253.350 0.164 30 40 CCEB COCCn1nnc2c1CCN([C@H]1CC[C@H](C#N)C1)C2 328752854 DBIRVPWKXJGYML-RYUDHWBXSA-N 275.356 0.975 30 40 CCEB O=[N+]([O-])c1cccc(/C=N/N[C@@H]2CCS(=O)(=O)C2)c1 2221212 CYNGFGRKGBWNSZ-CEXMDJMXSA-N 283.309 0.705 30 40 CCEB CC(C)COS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5613883 IAVMRGWQBBFHQE-MRVPVSSYSA-N 256.345 0.176 30 40 CCEB CNC(=O)CN1CCC(Nc2ccc(C#N)cn2)CC1 25579919 WQOCREOGLXMEDT-UHFFFAOYSA-N 273.340 0.576 30 40 CCEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1cccc([N+](=O)[O-])c1 77877 VMIBBQIGHBTZDM-LLVKDONJSA-N 292.247 0.829 30 40 CCEB COc1cccc(C/N=C(/N)N2CCOCC2)c1OC 75127881 FBKGREWNUDYGLG-UHFFFAOYSA-N 279.340 0.851 30 40 CCEB Cc1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 105001395 CYJKIWHCJNOLTL-UHFFFAOYSA-N 274.280 0.813 30 40 CCEB C[C@H](O)CN1CCN(C(=O)c2cccc(CC#N)c2)CC1 70018391 FLYHWWNDLDSLID-ZDUSSCGKSA-N 287.363 0.891 30 40 CCEB Cc1cc(C)c(NN=C2C(=O)NC(=O)NC2=O)c(C)c1 5577545 UWZRTOAIRZIIAF-UHFFFAOYSA-N 274.280 0.746 30 40 CCEB C[N+]12CC(=O)O[B-]1([C@H](C=O)C1CCCCC1)OC(=O)C2 261508067 PJUAFQNQEFKGFF-VCANKDNSSA-N 281.117 0.635 30 40 CCEB C=CCN(CCO)C[C@@H]1CCCN(S(C)(=O)=O)C1 85820231 VDFJKTBBMLCFNC-LBPRGKRZSA-N 276.402 0.138 30 40 CCEB CCOC(=O)c1c(/C=N/NC(N)=S)c[nH]c1C 318012 SYRFBMSTVVDWNF-WLRTZDKTSA-N 254.315 0.667 30 40 CCEB C=C1CC[C@H]2C[C@H]1[C@]2(CO)[C@@H](O)[C@@H](O)/C=C(\C)C(=O)O 1772591502 CHSWPLVBUDSPRV-HTVVNWHESA-N 282.336 0.704 30 40 CCEB C[C@@H]1COCCN1S(=O)(=O)c1ccc(C#N)cc1 26846520 FAKZPPIPNJFGRH-SNVBAGLBSA-N 266.322 0.968 30 40 CCEB COc1ccc(/C=N/n2cnnc2)c(C(=O)O)c1OC 523323 GMOVNKWFDBRXGF-PJQLUOCWSA-N 276.252 0.876 30 40 CCEB CO/N=C/[C@H](C#N)c1ccc([C@@H](C#N)/C=N/OC)nn1 5248318 JVNHDTKAILAKJL-ZRFXPZPESA-N 272.268 0.955 30 40 CCEB N#Cc1nccnc1N1CC[C@@H](CN2CCOCC2)C1 78404409 SSCOKOQMGAENSA-LBPRGKRZSA-N 273.340 0.507 30 40 CCEB C=CCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 327191 BCLKGOYOAACQTN-SSDOTTSWSA-N 296.352 0.082 30 40 CCEB C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)NC(N)=O 2616446 IROSBKLKYRUOBV-QMMMGPOBSA-N 291.263 0.064 30 40 CCEB COc1cc(CCC(=O)ON2C(=O)CCC2=O)on1 103641629 JJFHUVIHFRFMHM-UHFFFAOYSA-N 268.225 0.223 30 40 CCEB N#CC1(NC(=O)CN2CCC3(CC2)OCCO3)CCCC1 26934068 KUNFDLOIDZZSLC-UHFFFAOYSA-N 293.367 0.778 30 40 CCEB C=CCO[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)CCN2C1 1565549258 SQGXDPGPZUCVTG-GNRIBBGQSA-N 280.368 0.245 30 40 CCEB N#CCCNC(=O)CN(C[C@@H]1CCOC1)C1CC1 40105893 DFNHSZUMNCILGO-NSHDSACASA-N 251.330 0.517 30 40 CCEB Cn1cc(C#N)c(=O)n(C[C@H](O)c2ccc(F)cc2)c1=O 40511817 YEHXXKMZKYKAQA-LBPRGKRZSA-N 289.266 0.291 30 40 CCEB C/C(=N\NC1=NC(=O)C[C@@H](C(N)=O)S1)c1cccs1 4574663 HGKQVIXQQPSAMY-RQTLQMQPSA-N 296.377 0.935 30 40 CCEB C#CCN1CCN(C(=O)/C=C/c2cccnc2)CC1 71903997 CBEGWPMDXKAXIP-AATRIKPKSA-N 255.321 0.872 30 40 CCEB CC[C@@H]1CC[C@H](C)N1c1c(C#N)c(=O)n(C)c(=O)n1C 95458749 QVDIBFAEXUKVRQ-VHSXEESVSA-N 276.340 0.723 30 40 CCEB NC(N)=Nc1nn2c(=O)c3ccccc3nc2s1 38700896 HBNKWNJJKGPXRJ-UHFFFAOYSA-N 260.282 0.209 30 40 CCEB CC(C)(O)C#Cc1ccc(N(CCO)CCO)cc1 72336330 VHNXFYVYEYCEBP-UHFFFAOYSA-N 263.337 0.600 30 40 CCEB N=C(N)N/N=C\c1cc(Br)ccc1O 95952318 JKMRTOXAVNFSJT-QCDXTXTGSA-N 257.091 0.972 30 40 CCEB CN(C)/C=N\c1ccn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1 5767370 XPEDWRMUCWJRTR-UVXQWRKCSA-N 284.291 0.083 30 40 CCEB CCCNC(=S)N/C=C1/C(=O)C=C(C)OC1=O 5852037 QCEMGFRAMOYYEX-VURMDHGXSA-N 254.311 0.774 30 40 CCEB CCCCCC[C@]1(/C=N/NC(N)=S)NC(=O)NC1=O 1602424 VMFVUKRPQHEVLQ-ZTFCMROMSA-N 285.373 0.354 30 40 CCEB CC1(C)OB(c2ccnc3c2CC(=O)N3)OC1(C)C 206078465 VAWAKICOGNVLJX-UHFFFAOYSA-N 260.102 0.875 30 40 CCEB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC#N)C2=O 5041116 XMMMFMXSXYJBIX-TVQRCGJNSA-N 279.296 0.554 30 40 CCEB N#Cc1ccc(CSCC(=O)N2CCNC(=O)C2)cc1 40540124 CZIRFGXEWUHDIK-UHFFFAOYSA-N 289.360 0.750 30 40 CCEB CC/C(=N/N/C(N)=N/[N+](=O)[O-])c1ccc(OC)c(OC)c1 20533418 HQAXVRPRCADEAG-ZROIWOOFSA-N 295.299 0.914 30 40 CCEB C=CCNC(=S)N1N=CC[C@]1(O)C(F)(F)F 6262030 CVXBZULZPXSCEY-ZETCQYMHSA-N 253.249 0.989 30 40 CCEB C=CCNC(=O)COC(=O)c1cc(-n2ccnc2)ccn1 95466458 GDYDKBXCLLUUIO-UHFFFAOYSA-N 286.291 0.726 30 40 CCEB N#Cc1ncn(CC(=O)NCCc2cccs2)n1 14144063 QWXAJTGPTDWSTH-UHFFFAOYSA-N 261.310 0.570 30 40 CCEB CCCC1(CCC)C(=O)NC(=NCCCO)NC1=O 6396520 LJOQAPOSCLPSLF-UHFFFAOYSA-N 269.345 0.557 30 40 CCEB C#CCNC(=O)CSc1nnc2nc(C)cc(C)n12 7188364 QMZLGVAEPVSDEQ-UHFFFAOYSA-N 275.337 0.583 30 40 CCEB NC(=S)N/N=C/c1ccc(OCC(=O)O)c(Cl)c1 59303219 OADBYVMMORUAOM-YIXHJXPBSA-N 287.728 0.971 30 40 CCEB Nc1nc(/C(=N\O)C(=O)NCCN2CCCCC2)cs1 7367662 WDCVTZQRCMOUTH-MHWRWJLKSA-N 297.384 0.506 30 40 CCEB CC(=O)N1CCN([C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 34886971 HFNWHWALORFSGA-WFASDCNBSA-N 294.399 0.593 30 40 CCEB C=CCN1C[C@@H](C(=O)N2CCN(CC(=C)C)CC2)CC1=O 72398278 NIMKZWLQIWTXAO-AWEZNQCLSA-N 291.395 0.741 30 40 CCEB CN(C)S(=O)(=O)N(C)Cc1cccc(C#N)c1 30521925 XZGJNQWRNOWMBV-UHFFFAOYSA-N 253.327 0.796 30 40 CCEB N#CCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O 54658533 MJVWYJFREWMDHF-UHFFFAOYSA-N 282.303 0.940 30 40 CCEB Cn1c(N)c(C(=O)/C=C\c2ccccc2)c(=O)[nH]c1=O 5518987 AFFISXLBJAWJBH-FPLPWBNLSA-N 271.276 0.552 30 40 CCEB C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(N)=O 8981283 RUCRXJHPCSNJMY-QMMMGPOBSA-N 275.264 0.569 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C#N 218439361 UEFDBSAQGHHGDT-MXWKQRLJSA-N 254.286 0.557 30 40 CCEB N/C(=N\C[C@H]1CCCO1)Nc1ncccc1[N+](=O)[O-] 225241476 ZICSIFBALLCWSR-MRVPVSSYSA-N 265.273 0.895 30 40 CCEB N#CCC(=O)N1C[C@@H]2CCN(Cc3ccncc3)C(=O)[C@H]2C1 96082032 FSXCOKRQICBFCP-KBPBESRZSA-N 298.346 0.802 30 40 CCEB CN([C@@H]1CCCN(c2nccc(C#N)n2)C1)S(C)(=O)=O 1888844484 YJDWXIYLNPRURX-LLVKDONJSA-N 295.368 0.208 30 40 CCEB COCC(=O)NCC1CCN(c2ncccc2C#N)CC1 70928977 XRFZCMRHWDYBBG-UHFFFAOYSA-N 288.351 0.932 30 40 CCEB CCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 12175080 LUWOGYXFNOIZDP-SECBINFHSA-N 270.372 0.710 30 40 CCEB NC(=S)N/N=C/Cc1nnnn1-c1ccc(Cl)cc1 16429805 HSMFLMZHXLMQJD-AWNIVKPZSA-N 295.759 0.677 30 40 CCEB C=CCN1CCO[C@@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@H]2C1 1565552790 XGCJYCSDHQQWRZ-RRFJBIMHSA-N 294.395 0.758 30 40 CCEB COC(=O)c1cc(C#N)c(=O)n(Cc2ccccn2)c1 31807627 PFGAGLBNWHOMBR-UHFFFAOYSA-N 269.260 0.950 30 40 CCEB N#Cc1ccc(F)c(CN2CCN(CC(N)=O)CC2)c1 54978499 NEXFNZWFHHGHFU-UHFFFAOYSA-N 276.315 0.300 30 40 CCEB CS(=O)(=O)N1CCCC[C@@H]1C(=O)/N=C1\NCCS1 43752886 SLHTYJGBUJUAGF-MRVPVSSYSA-N 291.398 0.020 30 40 CCEB CCN1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 13730035 NIHXQRFRSZXQSB-XFYPECEBSA-N 290.410 0.759 30 40 CCEB CC(C)CCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 12175076 UVEVTLPBKBZRPN-SNVBAGLBSA-N 284.399 0.956 30 40 CCEB C[C@]12CCC[C@@]([C@@H](C#N)C(N)=O)(C1)NC(=O)[C@@H]2C#N 102882593 PXCMAOWKVBZCPK-VDUILEQBSA-N 260.297 0.200 30 40 CCEB COc1ccc(C(=O)[C@@H]2[C@]3(C#N)C(=O)N=C(N)[C@@]23C#N)cc1 105685610 CGRVGLMTBACJTE-NILFDRSVSA-N 294.270 0.425 30 40 CCEB C=CCNC(=O)[C@@H](C)N1CCN(C(=O)c2ccoc2)CC1 27582616 NNWYRSYZKAUYCK-GFCCVEGCSA-N 291.351 0.728 30 40 CCEB CN(CC#N)C(=O)CNC(=O)OCc1ccccc1 69529458 WYFAAJVEDBTYPU-UHFFFAOYSA-N 261.281 0.895 30 40 CCEB COC(=O)C(=NNc1ccccc1C(=O)OC)C(=O)OC 5879595 VEWOXIYNFNDIDY-UHFFFAOYSA-N 294.263 0.587 30 40 CCEB N#Cc1cccnc1N1CCC[C@H]1C(=O)N1CCOCC1 71904078 UGJFRTXNPROPEG-ZDUSSCGKSA-N 286.335 0.781 30 40 CCEB C/C(=N/OC(=O)N[C@H]1CCS(=O)(=O)C1)C1CC1 210016802 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COC(=O)c1cc(C(=O)/C=C/N(C)C)c(C)[nH]c1=O 72415024 MJJVAHZKMCKWAJ-AATRIKPKSA-N 264.281 0.728 30 40 CCEB COC(=O)[C@H](NCc1cc(C#N)cs1)[C@@H](C)O 191964080 WWJRKIPYBSOHBY-GMSGAONNSA-N 254.311 0.632 30 40 CCEB CC#CC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 278913464 QZAOQRMBGDSHET-UHFFFAOYSA-N 280.349 0.576 30 40 CCEB CO[C@]12OCCN(C)C1=CC(=O)[C@]1(C)N=NC[C@@H]12 5883093 YMDXVRJQRAHLED-XXILOJSOSA-N 251.286 0.598 30 40 CCEB COc1cc(OC)c(OC)cc1/C=N/NC(N)=S 17820164 QJPAFWGJCOAXMT-AWNIVKPZSA-N 269.326 0.880 30 40 CCEB C#CCNC(=O)C[C@](O)(c1nccn1C)C(F)(F)F 40489152 QZPKEQXHGIMJPF-JTQLQIEISA-N 275.230 0.310 30 40 CCEB N#CCN1CCN(c2ncc(Br)cn2)CC1 45944823 CTCLXAQKTBDGMT-UHFFFAOYSA-N 282.145 0.885 30 40 CCEB C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(N)nc(C#N)c2C#N)C1 12524777 RCMLGTGRUFTYHV-AOOOYVTPSA-N 286.339 0.713 30 40 CCEB C=CCN(CC=C)C(=O)CN1CCC[C@@H](CO)C1 47916253 ADVGARRZNCYTSO-CYBMUJFWSA-N 252.358 0.891 30 40 CCEB Cn1c(Oc2ccccc2C#N)c(C#N)c(=O)n(C)c1=O 12808061 GFNMVWVSIOFREB-UHFFFAOYSA-N 282.259 0.620 30 40 CCEB O=[N+]([O-])c1ccc(N2CCN(CC#CCO)CC2)cc1 67319128 BWSDYTQSKKLHKF-UHFFFAOYSA-N 275.308 0.713 30 40 CCEB C#CCNC(=O)CCNC(=O)[C@H](C)N1CCCCCC1 95404171 QHHJSWFTNXPCOP-ZDUSSCGKSA-N 279.384 0.507 30 40 CCEB C[C@@H]1SCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)[C@H]1C 96411326 XJCZVTIGIRURIN-IUCAKERBSA-N 294.380 0.286 30 40 CCEB C[C@@H](/C(O)=N/c1ncn[nH]1)n1nnc2ccccc2c1=O 95474145 BVEUQRCDIKXNNV-ZETCQYMHSA-N 285.267 0.759 30 40 CCEB N#Cc1ccccc1NC(=O)C[C@H](NCCCO)C(=O)O 4484323 GOBHRPIYQOJJFE-LBPRGKRZSA-N 291.307 0.312 30 40 CCEB N#CC1(C#N)O[C@@]12CCS(=O)(=O)c1ccccc12 8649421 RPYAESFRQQQDGC-GFCCVEGCSA-N 260.274 0.875 30 40 CCEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1C 101318918 AEUGTRBIZYDBLG-ZPBNADGSSA-N 276.383 0.513 30 40 CCEB COC(=O)C(OC)(OC)[C@H](c1ccco1)[C@@H](C#N)C(=O)O 4568202 KLFGJIHLXHYGDJ-SCZZXKLOSA-N 297.263 0.750 30 40 CCEB C[C@H](C#N)CNS(=O)(=O)c1cccc2nonc12 89901350 CDVXEHWDJRNRIC-SSDOTTSWSA-N 266.282 0.661 30 40 CCEB Cc1cc(NCCO)nc(N2CCOCC2)c1C#N 71279458 RUDSCWCYMWCSPR-UHFFFAOYSA-N 262.313 0.503 30 40 CCEB N#Cc1nccnc1NCCCNc1nccnc1C#N 72082163 VKNXQLABCXWPLT-UHFFFAOYSA-N 280.295 0.924 30 40 CCEB C#CCn1cc(S(C)(=O)=O)c(Br)n1 218305242 NCHVFIMBRCWYIK-UHFFFAOYSA-N 263.116 0.682 30 40 CCEB C=CCN1CC[C@@]2(CCCN(C(=O)CNC(C)=O)C2)C1=O 96224118 HWVBLHOEQXEDJY-OAHLLOKOSA-N 293.367 0.150 30 40 CCEB C#CCOc1cccc(C=NNc2nncn2N)c1 12361999 UKKJAWDXTQLZFT-UHFFFAOYSA-N 256.269 0.450 30 40 CCEB C=CCCn1nc2c(-n3ccnc3)nccn2c1=O 1888896968 OGMQLOGIGYOAFM-UHFFFAOYSA-N 256.269 0.653 30 40 CCEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)C3CC(O)C3)[C@H]2C1 1565553700 IDIBCEMWTOXXKO-IIZVFWCOSA-N 295.379 0.966 30 40 CCEB O=c1cnnc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]1 11330440 VLTMPXCTXLSLQC-NYYWCZLTSA-N 276.212 0.225 30 40 CCEB O=C(O)CC[C@@H](NOC(=O)COc1ccccc1)C(=O)O 1874616 HZJHIWLUMRVYDG-SNVBAGLBSA-N 297.263 0.431 30 40 CCEB N/C(=N\C[C@H]1CN2CCCC[C@H]2CO1)N1CCSCC1 90064871 XPFQJYXEQXJPDH-STQMWFEESA-N 298.456 0.603 30 40 CCEB C=CCN1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)CC1 257282625 OUNUIGCGDHDVNB-QWRGUYRKSA-N 288.355 0.592 30 40 CCEB O=C(O)C[C@@H]1S/C(=N/N=C\c2ccc(O)cc2)NC1=O 9189441 GPYJSOHTPMNTJT-FVNYMESBSA-N 293.304 0.788 30 40 CCEB CCOC(=O)[C@H]1S/C(=N/C(=N)N[N+](=O)[O-])N=C1C 104284461 BQIQGRUZQOXCRZ-OSLAPGHTSA-N 273.274 0.198 30 40 CCEB N#Cc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1 3305016 PLXZUEWILWQZSD-UHFFFAOYSA-N 287.319 0.661 30 40 CCEB COc1cccc(NC(=O)Cn2c(N)nc(C#N)c2C#N)c1 12734207 FVMWUXVZMOVKAH-UHFFFAOYSA-N 296.290 0.856 30 40 CCEB N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)C21CCCC1 6668763 XRZLTGIMQPYQAP-NEPJUHHUSA-N 258.281 0.652 30 40 CCEB N#Cc1cccc(-c2ncnn2CCN2C(=O)CCC2=O)c1 95427889 BLJQGRIDKWHCHP-UHFFFAOYSA-N 295.302 0.966 30 40 CCEB N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@H]2CO)cc1 89781011 OQCJKIVJALTOLP-AAEUAGOBSA-N 280.349 0.998 30 40 CCEB COC1(OC)N=C(N)[C@@]2(C#N)[C@H]3C=C[C@@H](CC3)[C@@]12C#N 100067172 ZFOQLUDRHRQGCA-YRRQLQLVSA-N 272.308 0.920 30 40 CCEB CC12C3(c4ccccc4)NC(=O)[C@]1(C#N)[C@@]2(C#N)C(=O)N3 100242483 BPOGVPGFMYRWLV-GQKFXUNGSA-N 278.271 0.139 30 40 CCEB Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC=O)c2cc1C 1602641 AUZWNAFEXXLJDA-UHFFFAOYSA-N 284.275 0.400 30 40 CCEB CN1CCN(C(=O)/C=C/Cn2cc(C#N)cn2)CC1 96528716 ONULESUQTKZJCJ-NSCUHMNNSA-N 259.313 0.085 30 40 CCEB O=C1N(CCO)CCN1N=Cc1ccc([N+](=O)[O-])o1 299888722 VDDRCCQKLVNYHQ-UHFFFAOYSA-N 268.229 0.252 30 40 CCEB NC(=S)N/N=C1/c2ccccc2-c2nc3nonc3nc21 14920640 QPGMOGWWFQQVRM-PXNMLYILSA-N 297.303 0.579 30 40 CCEB Cc1ccc(S(=O)(=O)OC2CS(=O)(=O)C2)cc1 1660107 PPNLSVYMLIKFFC-UHFFFAOYSA-N 276.335 0.497 30 40 CCEB NC(=O)C1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100971162 JPUYWHKKSZUNBX-RTBFPLQKSA-N 251.330 0.812 30 40 CCEB CNC(=O)c1nc[nH]c1/N=C(\NC)N1CCCC1 3767729 LRHMJLNGNUUVBN-UHFFFAOYSA-N 250.306 0.072 30 40 CCEB C#CCNC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1 49084238 TVAZYAJTRGMVGW-UHFFFAOYSA-N 255.277 0.837 30 40 CCEB C=CCN(CC(=O)N1CCNC1=O)CC(F)(F)F 71900584 YSKNMPDNLQCAOO-UHFFFAOYSA-N 265.235 0.589 30 40 CCEB Cc1nn(C)c2c(=O)n(Cc3ccc(C#N)cc3)nnc12 32649080 ILAKETUYKHAJIY-UHFFFAOYSA-N 280.291 0.753 30 40 CCEB C=CCCS(=O)(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 96503245 IBKNUJHCOUOJDK-LLVKDONJSA-N 286.328 0.848 30 40 CCEB CN(C)C(=O)Oc1ccc(/C=N\NC(N)=S)nc1 17062145 FLUGYKRMLMECJC-ACAGNQJTSA-N 267.314 0.309 30 40 CCEB O=C1CN(N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 254656089 DECBQELQORZLLP-NNKDLDAJSA-N 264.197 0.739 30 40 CCEB in-vitro C=C1Cn2c(nc3c2c(=O)n(C)c(=O)n3C)S1 207959 NHEMPHWIPBNDGM-UHFFFAOYSA-N 250.283 0.053 30 40 CCEB CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1C 101318927 PZCKSUDFLPDXAK-ZSMNKQAASA-N 290.410 0.903 30 40 CCEB C#CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 44939404 QMYMDPSYKCBNJH-GFCCVEGCSA-N 271.276 0.283 30 40 CCEB N#Cc1cccc(CN2CCC3(CC2)NC(=O)NC3=O)c1 263978950 PFRRKAIMBDCHLL-UHFFFAOYSA-N 284.319 0.732 30 40 CCEB COc1ccc(C2(C)[C@H](C#N)C(=O)NC(=O)[C@H]2C#N)cc1 1700539 NCIFFVQLHOASIA-VXGBXAGGSA-N 283.287 0.889 30 40 CCEB COc1ccc(/C=N/Nc2nnc(C)n2N)cc1O 3909470 PBFHLMHNXTXTND-AWNIVKPZSA-N 262.273 0.461 30 40 CCEB COc1ccc2c(c1)N(CN(C)CC#N)C(=O)C2=O 63990954 ZUEQMDRIALLAFG-UHFFFAOYSA-N 259.265 0.637 30 40 CCEB COc1ccccc1N1CCN(C/C(N)=N/O)CC1 4364663 FQCMHGPDEIGAMC-UHFFFAOYSA-N 264.329 0.564 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)NC1CCNCC1 70430805 XVUZRMVFCVOSJQ-UHFFFAOYSA-N 279.365 0.897 30 40 CCEB C=CCCO[C@H](C)C(=O)N1CCN(C[C@H](C)O)CC1 69978030 IBHTVVIDEVZJTI-QWHCGFSZSA-N 270.373 0.493 30 40 CCEB Cc1n[nH]c(CN(C)S(=O)(=O)c2cccc(C#N)c2)n1 75496600 BXGFEIUYHJRDGB-UHFFFAOYSA-N 291.336 0.806 30 40 CCEB CCNS(=O)(=O)[C@H]1CCN(c2ccc(C#N)nc2)C1 92700755 ICUSQIRGZXWDLC-LBPRGKRZSA-N 280.353 0.471 30 40 CCEB CCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CC 2061000535 XCDMJQKQCGYFMR-SCRDCRAPSA-N 275.389 0.956 30 40 CCEB C[C@H](Cn1cccn1)NCC(=O)N[C@](C)(C#N)C1CC1 69438661 PTNFYVBQXPQRIQ-BXUZGUMPSA-N 275.356 0.670 30 40 CCEB Cc1nc(C(=O)N2CCOC[C@@H]2C(=O)O)ccc1C#N 88373962 DIOKEKIDTVEDCN-LLVKDONJSA-N 275.264 0.187 30 40 CCEB C=CCNC(=O)Cc1ccc(OCc2nnnn2C)cc1 96191970 KIRJXHLKZALWEH-UHFFFAOYSA-N 287.323 0.634 30 40 CCEB CC1(C)OB(c2cncc(N3CCOCC3)n2)OC1(C)C 169968888 BIQZTEOHDUGCQV-UHFFFAOYSA-N 291.160 0.612 30 40 CCEB C[C@@H]1CN(C(=O)COC(=O)c2ccc(C#N)cc2)CCO1 11150669 NYNYBPWCLWVARP-LLVKDONJSA-N 288.303 0.962 30 40 CCEB COc1ccc(C)cc1-n1ccn(CC#N)c(=O)c1=O 4569947 OBVDGCVRUOLYIU-UHFFFAOYSA-N 271.276 0.840 30 40 CCEB COc1ccc(-c2c[n+](CC(N)=O)c3n2CCC3)cc1 6846128 VGARCFITFKZKFN-UHFFFAOYSA-O 272.328 0.883 30 40 CCEB COc1cc(/C=N/N2CCN(C)CC2)cc(OC)c1O 21486744 JRKFKBNSTDCVIV-XNTDXEJSSA-N 279.340 0.991 30 40 CCEB C=CC[C@H](NC(C)=O)C(=O)NCc1c(C)cc(C)[nH]c1=O 75117726 RSTRIXSPYXVNMR-ZDUSSCGKSA-N 291.351 0.689 30 40 CCEB Cc1ccc(/C(O)=N/S(C)(=O)=O)cc1S(C)(=O)=O 48487259 BNGUFTWMQSXNFJ-UHFFFAOYSA-N 291.350 0.663 30 40 CCEB O=C(N/C=N\O)NOCc1ccc([N+](=O)[O-])cc1 4682688 NWQPZHYPJOXCED-UHFFFAOYSA-N 254.202 0.743 30 40 CCEB N#Cc1cccc(NC(=O)CN2CCCC[C@@H]2C(N)=O)c1 9256242 QNJKBCMWUFIAIG-CYBMUJFWSA-N 286.335 0.837 30 40 CCEB C=CCNC(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 95964246 QUDXMZCGTIWFGP-VIFPVBQESA-N 251.290 0.382 30 40 CCEB CC1=CC(=O)N(CNC(=O)c2ccccc2)[C@@H](S)N1 27986104 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C#CCNC(=O)CNC(=O)[C@H]1C[C@H]1c1c(F)cccc1F 96407522 RAZTXQKNSKLFBH-ZJUUUORDSA-N 292.285 0.934 30 40 CCEB C#CCN(CC#CC)C(=O)Cc1csc(-c2nc[nH]n2)n1 72297678 HQKSENVVZPPMBU-UHFFFAOYSA-N 299.359 0.956 30 40 CCEB COCCN1CCN([C@H](C)C(=O)N(C)CCC#N)CC1 72301283 IYODHFLOUIXPGH-CYBMUJFWSA-N 282.388 0.011 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCN[C@@H](C)C1 88059507 YQJGGCPRVZDGJB-NSHDSACASA-N 279.365 0.849 30 40 CCEB N#Cc1cccc(S(=O)(=O)NC2CCNCC2)c1 37116489 CLNNJYSOLQSINC-UHFFFAOYSA-N 265.338 0.589 30 40 CCEB CC/N=C(/NC)N[C@H]1CC(=O)N(Cc2ccccc2)C1 195536446 GVOFRPDZCCJNOE-ZDUSSCGKSA-N 274.368 0.972 30 40 CCEB COCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 85556994 YVIKVFOOVXEPLK-UHFFFAOYSA-N 275.308 0.969 30 40 CCEB NC(=S)N/N=C1/CC[C@H]2C[C@@H]1CC/C2=N\NC(N)=S 4529823 LOWXUGWMBCGESM-MAMIJTCZSA-N 298.441 0.575 30 40 CCEB CC(C)C[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O 504693182 YVAHNPFHUVSSJH-QMMMGPOBSA-N 251.242 0.492 30 40 CCEB CS(=O)(=O)O[C@H]1CCC=CCC[C@@H]1OS(C)(=O)=O 1729813 YTVWVUIPWAVZBM-UWVGGRQHSA-N 298.382 0.806 30 40 CCEB CNC[C@H]1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 71144873 YKKDLJNWJWDPPT-CQSZACIVSA-N 293.392 0.929 30 40 CCEB N#Cc1ncn(CC(=O)N2CCC(c3ccccc3)=N2)n1 14143777 MZORBQOSSCRWBG-UHFFFAOYSA-N 280.291 0.786 30 40 CCEB Nc1nc(/C(=N\O)C(=O)NC[C@H]2CCCO2)cs1 6719079 XUSQFZAXCUNUGJ-TXQDDBJQSA-N 270.314 0.199 30 40 CCEB Cn1ccc(CC(=O)OCCNc2ncccc2C#N)n1 96008007 GJELWPXRVAQFFP-UHFFFAOYSA-N 285.307 0.885 30 40 CCEB C#CCNC(=O)c1nn(CC)c(=O)c2ccccc12 9647700 UIRJBFRTLNMGMN-UHFFFAOYSA-N 255.277 0.779 30 40 CCEB C#CCNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 32719042 IOZPJUSDHNMLIP-UHFFFAOYSA-N 262.221 0.729 30 40 CCEB C=CCO[C@@H]1C[C@H]2CN(c3cc(OC)ncn3)CCN2C1 96183233 SWUWDBSPWOXHSZ-QWHCGFSZSA-N 290.367 0.951 30 40 CCEB C[C@@H](NC(=O)CN(C)S(C)(=O)=O)c1ccc(C#N)cc1 65436863 BRABMLMLQIUKQC-SNVBAGLBSA-N 295.364 0.627 30 40 CCEB C#CCN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1 575615569 QMTAYCWLRAOVJA-UHFFFAOYSA-N 288.273 0.871 30 40 CCEB N#Cc1cnn2cc(-c3[nH]ncc3[N+](=O)[O-])cnc12 49634 MTZBGVVFLQKCAW-UHFFFAOYSA-N 255.197 0.899 30 40 CCEB CCOC(=O)/C=N/c1c(NC)[nH]c(=S)[nH]c1=O 715645 QKBJWBSGKAUOMN-NYYWCZLTSA-N 256.287 0.740 30 40 CCEB C#CCN(CC(=O)NC(N)=O)Cc1ccc(C)cc1 58191246 DWSQXBLGPQJQEJ-UHFFFAOYSA-N 259.309 0.625 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)CO 225652774 DFUKXFOYOMYCFU-GRYCIOLGSA-N 269.297 0.838 30 40 CCEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@]3(C)C[C@@H]12 5179261 BDPZPEXRMKVHIX-FOQBIVLDSA-N 282.336 0.233 30 40 CCEB N#C[C@H]1C(=O)NC(=O)[C@H](C(N)=S)C12CCCCC2 4126802 WIGYUUNORLAYIB-YUMQZZPRSA-N 265.338 0.635 30 40 CCEB N#Cc1ccc(N2CCN(C(=O)C3CC3)CC2)nn1 611152968 ZQIXDUKRYJBABL-UHFFFAOYSA-N 257.297 0.407 30 40 CCEB CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 9547925 ZGJWMJXBHJGRGM-PRNAOIFUSA-N 290.410 0.759 30 40 CCEB Oc1ccccc1/C=N\C12CN3CCN(CN(C3)C1)C2 100674493 CDJMNHVBRIUUPX-APSNUPSMSA-N 272.352 0.412 30 40 CCEB N/C(=N\Cc1nccs1)NCCCN1CCOCC1 170907210 XZKLDDSEBZFYOF-UHFFFAOYSA-N 283.401 0.270 30 40 CCEB CC(C)(C)NC(=O)NC(=O)C[n+]1cccc(O)c1 6313417 VFUJLHXLGUILRR-UHFFFAOYSA-O 252.294 0.304 30 40 CCEB CN1C(=O)N(C)[C@H]2[C@H]1NC(=O)N2/N=C/c1ccccc1 4762764 JOJTWACERFPBQZ-ZONAYOOBSA-N 273.296 0.695 30 40 CCEB O=C1NC(=S)N=C(O)/C1=N/Nc1nccs1 38311293 FFVBVGXCJRGRCY-UHFFFAOYSA-N 255.284 0.282 30 40 CCEB CN(C)C(=NCCNc1ncnc2c1cnn2C)N(C)C 195529986 SKXKIXGPAPROQX-UHFFFAOYSA-N 290.375 0.254 30 40 CCEB Nc1nnn(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1 95116257 KWPVMIFAMXVCGQ-UHFFFAOYSA-N 295.118 0.657 30 40 CCEB C=CCn1c(=O)n(CC)c(=O)c2[nH]c(Cl)nc21 5385777 LHMQQNAVYNWFMR-UHFFFAOYSA-N 254.677 0.746 30 40 CCEB O=S1(=O)CC[C@@H](S(=O)(=O)OCc2ccccc2)C1 5900441 BLRUEEATDLXBIE-LLVKDONJSA-N 290.362 0.720 30 40 CCEB C=CCN[C@@H](CC(=O)NCc1ccccc1)C(=O)O 2082583 FXVFCDDBZDRQFQ-LBPRGKRZSA-N 262.309 0.922 30 40 CCEB CC(=O)N1C(=O)/C(=N/NC(N)=S)c2ccccc21 100496812 BWJVPPBJLUVWQM-UKTHLTGXSA-N 262.294 0.117 30 40 CCEB N#Cc1ncn(CCC(=O)NC(=O)NCc2ccccc2)n1 14144606 JPVXJHRZWNDVHH-UHFFFAOYSA-N 298.306 0.566 30 40 CCEB CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H](C=O)C1 98096456 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N#Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)[nH]1 89829949 XYOFOROEGJJKDS-ZDUSSCGKSA-N 282.303 0.713 30 40 CCEB N#Cc1nccnc1N1CCn2c(nnc2C(F)(F)F)C1 83920362 XWNOQYIHFQZCEO-UHFFFAOYSA-N 295.228 0.979 30 40 CCEB COc1ccc([N+](=O)[O-])cc1/C([N+](=O)[O-])=[N+](\[O-])O 97965988 AECJMIUSDYZVEE-UHFFFAOYSA-N 257.158 0.526 30 40 CCEB C=CCNC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(C)n1 69453248 KEMNGXAGFYMGQA-GFCCVEGCSA-N 290.367 0.951 30 40 CCEB COC(=O)[C@@]1([C@](O)(c2nccn2C)C(F)(F)F)CO1 12558712 KZBPPUITNZQFAD-RKDXNWHRSA-N 280.202 0.112 30 40 CCEB CCc1ccc(/C=N/N=C(\N)c2nonc2N)cc1 16161340 UXDOSDVXEJNBIA-VIZOYTHASA-N 258.285 0.954 30 40 CCEB C=CCc1ccc(OCC(=O)ONN)c(OC)c1 19733127 GCUZBVATPVEZLZ-UHFFFAOYSA-N 252.270 0.724 30 40 CCEB C#CCNC(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1 40553436 QXLYFYKPKVVRNG-SNVBAGLBSA-N 270.292 0.074 30 40 CCEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1C 101319039 AHNIZUSHFVCXAR-HMHDDPNMSA-N 290.410 0.759 30 40 CCEB Cc1cccc2c(=O)n(CC(=O)N(CC#N)CC#N)cnc12 58227810 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Cc1ccc(S(=O)(=O)O[C@H]2CCN(CC(=O)O)C2)cc1 79390417 CIKILLYXVZUPLP-NSHDSACASA-N 299.348 0.859 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O 252516784 WXBZAFDVUGGXDZ-FOGDFJRCSA-N 283.280 0.931 30 40 CCEB C=CCNC(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1 13453719 XKSXXSZNALSHEN-UHFFFAOYSA-N 283.353 0.993 30 40 CCEB CN(C)/C=N\c1nc(=O)n([C@H]2CC[C@H](CO)O2)cc1F 16953174 LKKYOIXMDARFKF-GKRNBTCZSA-N 284.291 0.274 30 40 CCEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1 38175456 HRISLOLGTFJHOL-KGVSQERTSA-N 278.184 0.682 30 40 CCEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc(=O)[nH]n1 32461683 UWFJIPGBMFDUMS-UHFFFAOYSA-N 268.276 0.914 30 40 CCEB NC(=O)COc1ccc(/C(N)=N/OC(=O)C2CC2)cc1 6926202 WWOZAQNJOFBCIG-UHFFFAOYSA-N 277.280 0.124 30 40 CCEB C=CCn1c(C)cc(C(=O)CN2CCNC(=O)C2)c1C 15479653 SJQGBXDWDZOFIV-UHFFFAOYSA-N 275.352 0.905 30 40 CCEB CN1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 9486417 ZUUSUOVUXYSHRW-DRWISVGVSA-N 274.367 0.123 30 40 CCEB C#CCNC(=O)[C@H]1CCN1S(=O)(=O)c1ccccc1 97133809 ZLASCBZGRKHHON-GFCCVEGCSA-N 278.333 0.199 30 40 CCEB CC(=O)N(Cc1noc(C2CC2)n1)[C@H]1CCN(CC#N)C1 84671317 RWQKNEOKQFMTJC-LBPRGKRZSA-N 289.339 0.893 30 40 CCEB CC(=O)C(C(=O)N(C)C)=C1SC(C(=O)O)S1 62716257 UIQHRMUUFFPFRE-UHFFFAOYSA-N 261.324 0.766 30 40 CCEB C=C(C(=O)OCC)[C@@](O)(C(=O)OCC)C(F)(F)F 627280227 DSOKTPCGRKHQLL-SECBINFHSA-N 270.203 0.962 30 40 CCEB Nc1nnc2nc(CC(=O)/C=C/c3ccccc3)c(O)nn12 16957417 FMTNOBRBVLZPLD-VOTSOKGWSA-N 296.290 0.632 30 40 CCEB NC(=O)[C@@H]1CC[C@H](CNC(=O)C#Cc2ccccc2)O1 89821617 HVZCKOQDLGJYRH-OLZOCXBDSA-N 272.304 0.187 30 40 CCEB CCCN1CCC(=NNC(=S)NCCOC)CC1 23741412 PDHDZPPDZKOFSJ-UHFFFAOYSA-N 272.418 0.959 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(CCOCC)[C@H](C)C1 106776937 SAZKKCLSFOWVPH-KGLIPLIRSA-N 283.416 0.720 30 40 CCEB CC(=O)Oc1ccccc1C(=O)ON1C(=O)CCC1=O 110499452 SVLOWSQZBNSVQV-UHFFFAOYSA-N 277.232 0.833 30 40 CCEB C[C@@H]1CN(Cc2ccc(F)cc2C#N)C[C@H](C(N)=O)O1 89496839 GTMXMFAZXOKKPL-NOZJJQNGSA-N 277.299 0.772 30 40 CCEB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NCCC#N)C2=O 31636214 ZPKRDZGTFSGZEY-YGRLFVJLSA-N 292.339 0.517 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218008616 MCQOVSRWDMFUTD-JFGNBEQYSA-N 265.290 0.792 30 40 CCEB CCn1cc(C#N)c(=O)n(CCCc2cnn(C)c2)c1=O 88239745 MUYREKYLJIQOPE-UHFFFAOYSA-N 287.323 0.268 30 40 CCEB C#CCCOC(=O)[C@H](C)NC(=O)C1CCOCC1 67002134 FJNIHQPVGZZSSQ-JTQLQIEISA-N 253.298 0.484 30 40 CCEB CC1(C)OB(c2cnc(CS(C)(=O)=O)nc2)OC1(C)C 307723394 UXIIWUDSEPKFCJ-UHFFFAOYSA-N 298.173 0.320 30 40 CCEB C=CCNC(=S)NNc1ccc([N+](=O)[O-])cn1 17302444 ATTHYENPBLMLDI-UHFFFAOYSA-N 253.287 0.967 30 40 CCEB C=C[C@H](O)C#CC#C[C@H](O)[C@@H](O)[C@@H](O)CCCCCCC 257484675 MMVNLSXYHISWMN-QAETUUGQSA-N 294.391 0.983 30 40 CCEB biogenic,in-vitro CC(C)=NOc1nc(N(C)C)nc(N2CCOCC2)n1 541310 MUNQZKUMRLDFNW-UHFFFAOYSA-N 280.332 0.549 30 40 CCEB Cn1c(=O)c(C2=NOC(=O)C2)c(O)c2ccccc21 101513441 OYDZYLKFXKGEKA-UHFFFAOYSA-N 258.233 0.895 30 40 CCEB CCOC(=O)C1=C(/C=N/NC(N)=S)C(C)(C)OC1=O 4785068 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C=C(Br)CNC(=O)N1CCCNC(=O)[C@@H]1C 191299514 IJIIOGADAFVWDL-QMMMGPOBSA-N 290.161 0.815 30 40 CCEB C=CCNS(=O)(=O)c1ccc(NC)c(C(=O)O)c1 98131929 BKPGTGQURQEBIK-UHFFFAOYSA-N 270.310 0.891 30 40 CCEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C(=O)O)cc1 252516779 WWMIUIBPDDNHMS-NQBHXWOUSA-N 295.316 0.800 30 40 CCEB NC(N)=N/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 44804337 CYOXMMVYXIVUPC-OVCLIPMQSA-N 272.268 0.993 30 40 CCEB C=CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 12199374 UXICTSIQIBZSRJ-UHFFFAOYSA-N 294.332 0.804 30 40 CCEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)C1(F)CC1 1565544871 UFFVNJRJQFGWLW-ZJUUUORDSA-N 252.289 0.876 30 40 CCEB C=CCNC(=O)C(=O)NCc1c(F)cccc1F 10325821 NUVNLLGFTMYRIP-UHFFFAOYSA-N 254.236 0.883 30 40 CCEB N#Cc1cn(-c2cccc(C(=O)O)c2)c(=O)nc1O 504456398 QIFGFPJFOADKIQ-UHFFFAOYSA-N 257.205 0.508 30 40 CCEB COc1ccc(-n2c(/N=C/N(C)C)cc(=O)[nH]c2=O)cc1 102826914 RRFJDTLUEOTCGA-OQLLNIDSSA-N 288.307 0.756 30 40 CCEB N#CC1(NC(=O)CNCCn2cccn2)CCCCC1 72267822 UFSKJJDGORBPLG-UHFFFAOYSA-N 275.356 0.815 30 40 CCEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1cc[nH]n1 1565548381 BMUDZJNWAAVCBR-QWRGUYRKSA-N 260.297 0.411 30 40 CCEB CSCC[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O 504018562 SUEOKLHYDWQHEE-ZETCQYMHSA-N 269.282 0.199 30 40 CCEB CCCCCCCNC(=O)[C@@H]1CC(=O)NC(=O)N1 102580095 HKDXXKMKPDUSLY-VIFPVBQESA-N 255.318 0.671 30 40 CCEB N#CCCNC(=O)CSc1n[nH]c(=O)n1C1CC1 8504151 QYZPXXUOYJAUEB-UHFFFAOYSA-N 267.314 0.028 30 40 CCEB N#Cc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1 7989926 MIHQTZSYPIWUCJ-UHFFFAOYSA-N 274.309 0.989 30 40 CCEB COCCn1ccc(=N/C(O)=N/C[C@@]2(C)CCOC2)[nH]1 330766972 VVBAJAGGEBZCNW-CYBMUJFWSA-N 282.344 0.704 30 40 CCEB COC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c1ccccc1 5722414 KUZWBYBFQIVBHR-KOUBLQELSA-N 276.321 0.656 30 40 CCEB N/C(=N/N=C/c1ccco1)c1nc2ccccc2[n+]([O-])c1N 16545145 JCBHWPRALVQLAM-CAOOACKPSA-N 296.290 0.783 30 40 CCEB Cn1c(NCC2CCCCC2)c(C#N)c(=O)n(C)c1=O 24970615 UQAYWPFOJBWVAX-UHFFFAOYSA-N 276.340 0.948 30 40 CCEB N#Cc1cccc(NC(=O)Nc2ccn(CC(N)=O)n2)c1 44980038 AVHPCWYFQIWCPH-UHFFFAOYSA-N 284.279 0.884 30 40 CCEB C=CCOc1ccc(CNCCNCCO)cc1OC 22075890 OQGATXADRXQHJY-UHFFFAOYSA-N 280.368 0.932 30 40 CCEB CCS(=O)(=O)N1CCN(c2ccc(C#N)cn2)CC1 48907080 RGFYIJTWXKIIDB-UHFFFAOYSA-N 280.353 0.425 30 40 CCEB C#CCNC(=O)NCCc1ccc(S(C)(=O)=O)cc1 96431290 MPWCJYDQHLUWGO-UHFFFAOYSA-N 280.349 0.565 30 40 CCEB Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218246528 HMVPSXGVMRFHIX-QJPTWQEYSA-N 250.323 0.727 30 40 CCEB N#CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O 2087046244 GRDUWIAGWIRYDA-UHFFFAOYSA-N 259.240 0.721 30 40 CCEB C=CC[S@@](=O)C[C@@H](NC(=O)c1ccccc1)C(=O)O 4806147 DKTZUCJDNWYWOF-WYRIXSBYSA-N 281.333 0.804 30 40 CCEB C#CCSc1nc2ncc(C(=O)OC)c(C)n2n1 9926418 DYWCJUABQPESHO-UHFFFAOYSA-N 262.294 0.945 30 40 CCEB COc1c(C(=O)C[N+](=O)[O-])cc2c(c1OC)OCO2 100023629 YJBBQNRHTDBXJI-UHFFFAOYSA-N 269.209 0.892 30 40 CCEB Cc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)o1 5602353 XWXKTGKKVUQLTI-HRRMIQFSSA-N 281.293 0.984 30 40 CCEB NC(=S)N/N=C/c1ccc(N2CCOCC2)o1 409014317 XEASGCIQEWAGFG-KPKJPENVSA-N 254.315 0.283 30 40 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260.213 0.396 30 40 CCEB N#C[C@H]1[C@H](O)NC(=S)N[C@H]1c1ccccc1F 4761691 GRICPDYVLOGEDM-JEZHCXPESA-N 251.286 0.803 30 40 CCEB O=c1ncc2c([nH]1)/C(=N/O)CN(Cc1ccccc1)C2 12480676 FUNRQFUITPGWLL-SFQUDFHCSA-N 270.292 0.964 30 40 CCEB Cc1n[nH]c(N/N=C/c2ccc(N(C)C)cc2)nc1=O 3901994 CHUGXVAGODDXLG-RIYZIHGNSA-N 272.312 0.985 30 40 CCEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(N(C)C)cc1 3905507 JIDNBCVYBCXROM-RIYZIHGNSA-N 272.312 0.985 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639150 RWPROUMHEZFHMU-FRRDWIJNSA-N 295.316 0.428 30 40 CCEB Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCO)c3nc12 100846784 LGIWCSVKCKHBLU-UHFFFAOYSA-N 295.302 0.301 30 40 CCEB Cc1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 4831952 HPFWDJBLUMEKKP-SNVBAGLBSA-N 290.362 0.887 30 40 CCEB C=C(C)CN1CCC(NC(=O)c2ccc(=O)n(C)n2)CC1 106040538 XHVOUQWBJKRCLK-UHFFFAOYSA-N 290.367 0.551 30 40 CCEB CN1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)CC1=O 58264882 VAFVQQGRZUXXRQ-JTQLQIEISA-N 279.321 0.067 30 40 CCEB C#CCNC(=O)COC(=O)c1cccc(NC(C)=O)c1 8327311 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0.366 30 40 CCEB CCN(C[C@H](C)C#N)C(=O)CN1CC[C@H](CO)C1 95414115 CFMJBJRSVXKMLH-NEPJUHHUSA-N 253.346 0.309 30 40 CCEB COc1cc([N+](=O)[O-])cc(/C=N/n2cnnc2)c1O 14137993 RMRLTYYBKOTTPC-YIXHJXPBSA-N 263.213 0.783 30 40 CCEB CS(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 15400671 LIJQLTOSVXPAPJ-UHFFFAOYSA-N 279.365 0.635 30 40 CCEB CCCN/C(N)=N/CCCn1nc2n(c1=O)CCCC2 71847246 NDVBZDWIQJFVJE-UHFFFAOYSA-N 280.376 0.086 30 40 CCEB COCCNC(=O)N(C)CCCc1n[nH]c(N)c1C#N 95461050 HXQJVNGKUDLVKP-UHFFFAOYSA-N 280.332 0.084 30 40 CCEB CS(=O)(=O)c1nc2c(cc1C#N)C(=O)CCC2 72207320 YUXAHMBJQZYERH-UHFFFAOYSA-N 250.279 0.876 30 40 CCEB CN(C)CCCNS(=O)(=O)c1ccc(C#N)cc1 7374571 ZBPIYOQJZCVSPQ-UHFFFAOYSA-N 267.354 0.788 30 40 CCEB in-vitro CCS(=O)(=O)N/N=C1\C(=O)Nc2ccccc21 6596169 WGZMCHCDMHMJOV-UHFFFAOYSA-N 253.283 0.282 30 40 CCEB CC(C)[C@H](C(=O)NO)N1C(=O)c2ccccc2C1=O 1430525 RULYDAQBTSTBFA-SNVBAGLBSA-N 262.265 0.813 30 40 CCEB C#CCN1CCN(C(=O)NCCN(C(C)C)C2CC2)CC1 89896275 WEAMSPSCNYOIAP-UHFFFAOYSA-N 292.427 0.820 30 40 CCEB CCNC(=O)CN(c1ccc(C#N)cc1)S(C)(=O)=O 54251230 LRYMOODEOVWFQW-UHFFFAOYSA-N 281.337 0.460 30 40 CCEB CN(CCc1ccccn1)c1c(C#N)c(=O)n(C)c(=O)n1C 54358067 JPJXCDXPSJKLGS-UHFFFAOYSA-N 299.334 0.030 30 40 CCEB C=CCNC(=O)[C@@H](C)N(C)CC1CCN(C[C@H](C)O)CC1 106868738 NSQNCWCMEAGXCM-UONOGXRCSA-N 297.443 0.702 30 40 CCEB Cn1cc(/C=C/C(=O)c2ccccc2)c(=O)n(C)c1=O 12890178 GOUBMPQJIIYFIT-CMDGGOBGSA-N 270.288 0.980 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)CSc1nncn1C 3535186 AAULVIZLDUJWRH-NSHDSACASA-N 267.358 0.962 30 40 CCEB CO/N=C/[C@H](NC(=O)c1ccccc1)C(=O)OC 5209718 COFWCCGFYSAOHC-XNFYSYIQSA-N 250.254 0.590 30 40 CCEB Nn1c(S)nnc1N/N=C1/C(=O)Nc2ccccc21 6576259 TWKDSVVCJSCGAF-UHFFFAOYSA-N 275.297 0.049 30 40 CCEB CCN1CCN(CCCCN/C(N)=N/C2CC2)CC1 69741135 PEAJOPDCJJCJPS-UHFFFAOYSA-N 267.421 0.471 30 40 CCEB CN(C)c1nnc(S(=O)(=O)CCCC#N)s1 125137903 CDHYMPJTJWJJAR-UHFFFAOYSA-N 260.344 0.682 30 40 CCEB CCN(CC(N)=O)C(=O)CCc1ccc(C#N)cc1 189724007 SBLCOYGUWCLWSI-UHFFFAOYSA-N 259.309 0.825 30 40 CCEB COc1cc(OC)nc(B2OC(C)(C)C(C)(C)O2)n1 230487498 SWVYQLUCXSCEMR-UHFFFAOYSA-N 266.106 0.793 30 40 CCEB C=CCN1CC[C@@H]2CN(c3cnccn3)C[C@@H]2C1=O 96081965 MQMIKDCFEWMFBK-NEPJUHHUSA-N 258.325 0.947 30 40 CCEB COC(=O)C/C(=N\Nc1ccccc1N)C(=O)OC 16189645 WAEQYPLYJGECLF-XNTDXEJSSA-N 265.269 0.773 30 40 CCEB C/C(=N/OC(=O)C(F)(F)F)c1no[n+]([O-])c1/C(C)=N\O 5369851 KVPFYGBBPYIGJO-QGMVVEBQSA-N 296.161 0.336 30 40 CCEB CCCNC(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 104220597 WHOBFWVHSSJPCH-YNFQOJQRSA-N 264.281 0.845 30 40 CCEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@H]1CCCN1C(=O)C(C)C 103691405 CIZZBAPYCFGVJT-NWDGAFQWSA-N 293.367 0.867 30 40 CCEB Cc1ccc(S(=O)(=O)OC[C@](C)(O)CO)cc1 34255905 ZLSNDQILCKGABD-LLVKDONJSA-N 260.311 0.444 30 40 CCEB CN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 9485776 YFQWEHLBMRTNOO-JDKLRLMGSA-N 290.410 0.759 30 40 CCEB CC(C)N(CCOCCO)c1cnc(C#N)cn1 252500304 SRUOMRFRSZJCIG-UHFFFAOYSA-N 250.302 0.572 30 40 CCEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C#N 218476194 FXYZWHCEHIHHQP-WOPDTQHZSA-N 268.313 0.947 30 40 CCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1cccc(C)c1 96524700 LEHQNQZFAZZSTJ-GXZRWPEMSA-N 271.338 0.969 30 40 CCEB C/N=C(/NC)NC[C@@H]1CN(Cc2ccccc2)CCO1 195529770 CQRFYXVIPMVEMG-CQSZACIVSA-N 276.384 0.682 30 40 CCEB COc1cc(/C=N/N=C(N)N)cc(OC)c1OC 4342955 LDLMSHUTQZWFDD-MKMNVTDBSA-N 252.274 0.320 30 40 CCEB CN1CCN(N/C=C2\C(=O)Oc3ccccc3C2=O)CC1 2708519 TZZHLHIJXFWNKW-BENRWUELSA-N 287.319 0.424 30 40 CCEB CN(CCC#N)S(=O)(=O)NCc1ccccc1 28082808 ZLXKOWOEWQQUBT-UHFFFAOYSA-N 253.327 0.866 30 40 CCEB COc1ccccc1/C=N/Nc1[nH]c(=O)nnc1C 3946838 XCFBSQDTUQVKJO-NTUHNPAUSA-N 259.269 0.928 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218008522 MCQOVSRWDMFUTD-CKYFFXLPSA-N 265.290 0.792 30 40 CCEB C=C(Cl)CS(=O)(=O)NCc1c(C)nn(C)c1OC 195578868 AYXDOXWHBPSWSU-UHFFFAOYSA-N 293.776 0.909 30 40 CCEB C=CCNC(=O)COCc1nc(-c2ccncc2)no1 96182057 WSGGNYFREOTTLD-UHFFFAOYSA-N 274.280 0.950 30 40 CCEB C[C@@H](C#N)NC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 68924859 RXUXRPBZAUEGAK-JOYOIKCWSA-N 285.307 0.135 30 40 CCEB COc1ccc(/C=N/Nc2nnn[nH]2)c([N+](=O)[O-])c1OC 16215750 ZGBQDVFFSGAZFM-VZUCSPMQSA-N 293.243 0.571 30 40 CCEB Cc1ccc2nc(C3=C(N)N(CCN(C)C)CC3=O)[nH]c2c1 11906259 CKHSEJMJYLZAKR-UHFFFAOYSA-N 299.378 0.945 30 40 CCEB C[C@H]1CNCCN1S(=O)(=O)c1ccc(F)c(C#N)c1 71242982 MXYABNVIFYLWSV-VIFPVBQESA-N 283.328 0.680 30 40 CCEB N#Cc1cc(F)ccc1CN1CCN(CCO)CC1 69745011 PZMSJYQREQBDPF-UHFFFAOYSA-N 263.316 0.807 30 40 CCEB C=CCNC(=O)N1CCN(C(=O)CN2CCCC2)CC1 78403039 URKUENLBRPDNKN-UHFFFAOYSA-N 280.372 0.122 30 40 CCEB C=CCNC(=S)NCCNC(=S)NCC=C 2030739 DZNRNWRYYIFSSG-UHFFFAOYSA-N 258.416 0.287 30 40 CCEB N/C(=N\O)c1cccc(NC(=O)CN2CCOCC2)c1 20268356 IAAQXEXNTWTPMT-UHFFFAOYSA-N 278.312 0.052 30 40 CCEB NC(=O)c1cc[n+](CC(=O)NC(=O)Nc2ccccc2)cc1 1747701 GUPSGLGWUZNPFN-UHFFFAOYSA-O 299.310 0.421 30 40 CCEB C#CC[C@@H](NC(=O)c1cccc(N(C)C)c1)C(N)=O 95441733 LPZHIIWSZUWFRZ-GFCCVEGCSA-N 259.309 0.360 30 40 CCEB N/C(=N/c1ccccc1)SCC(=O)Nc1nonc1N 5660546 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CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 101469792 QNVPVLCPFMZGLB-NPJZVWNTSA-N 262.356 0.123 30 40 CCEB C#CCNC(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 18415651 SBLRPCKHKPITHR-INIZCTEOSA-N 299.330 0.593 30 40 CCEB C/N=C1\NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN12 89119904 NFIZFADZLQNMGL-SECBINFHSA-N 254.334 0.497 30 40 CCEB C#CCNC(=O)CNC(=O)c1cc(F)ccc1O 80022493 MUHUALUKRHKUSW-UHFFFAOYSA-N 250.229 0.011 30 40 CCEB C=CCNC(=O)N1CCN(C(=O)c2ccco2)CC1 6361739 ZRPXANLDPWCSCB-UHFFFAOYSA-N 263.297 0.933 30 40 CCEB N#Cc1ccccc1NC(=O)C[C@@H](NCCCO)C(=O)O 4484324 GOBHRPIYQOJJFE-GFCCVEGCSA-N 291.307 0.312 30 40 CCEB C=C(C)CN(CC)C(=O)CN1CCC(C(=O)NC)CC1 40479410 UCWRZIKQMXVVAD-UHFFFAOYSA-N 281.400 0.869 30 40 CCEB O=C1N(O)[C@@]2(CCC[C@H](O)[C@@H]2O)C(=O)C12CCCCC2 4809342 QLKHLTAVJBJTNQ-PKFCDNJMSA-N 283.324 0.382 30 40 CCEB COc1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1 102568573 LJCHJHMJGJLJRG-SOFYXZRVSA-N 272.352 0.672 30 40 CCEB N=C1N=C(O)NC(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1 110143315 FNVSUHIAVGUUCS-VIZOYTHASA-N 276.212 0.384 30 40 CCEB N#CC1(NC(=O)CSc2nc(N)cc(N)n2)CCCC1 6587483 AHGSPXSMKATTMJ-UHFFFAOYSA-N 292.368 0.686 30 40 CCEB C=CCOC[C@@H]1CN(CC(=O)N(C)C)Cc2ccnn2C1 96189044 XJLGVAFBQWFBKH-CYBMUJFWSA-N 292.383 0.606 30 40 CCEB Cc1csc2nc(Cn3cnc(C#N)n3)cc(=O)n12 14143674 IAMHQMCBJSRKOV-UHFFFAOYSA-N 272.293 0.576 30 40 CCEB C=C(Cl)CN1CCC[C@@H](CS(N)(=O)=O)C1 98016297 RGJRSBLFIFWFPC-SECBINFHSA-N 252.767 0.739 30 40 CCEB C#CCn1ccn(-c2ccc(F)c(F)c2)c(=O)c1=O 1888917919 PGJPDLULTPJKLJ-UHFFFAOYSA-N 262.215 0.911 30 40 CCEB CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 101480291 GRQZMMSNTOCSFN-DRWISVGVSA-N 276.383 0.369 30 40 CCEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3[C@H]4O[C@@H]4[C@H](O)[C@]3(C)[C@@H](O)[C@@H]12 102984365 NWSWVIKHALGAER-NLVXVCLZSA-N 280.320 0.249 30 40 CCEB N#Cc1cccnc1N1CCC[C@@H]1C(=O)N1CCOCC1 71904077 UGJFRTXNPROPEG-CYBMUJFWSA-N 286.335 0.781 30 40 CCEB C=CCNc1nnc(SCC(=O)N2CCNC2=O)s1 5783250 UTABVUCSIOSRDH-UHFFFAOYSA-N 299.381 0.780 30 40 CCEB Cc1cccc(NN=C2C(=O)NC(=O)NC2=O)c1C 408720781 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BGMUUEZLSYKCPX-UHFFFAOYSA-N 283.288 0.880 30 40 CCEB CCOC(=O)c1nc(N)c2c(CC#N)nn(C)c2n1 1628379 HUQIQCVOKYTVRD-UHFFFAOYSA-N 260.257 0.188 30 40 CCEB CNC(=S)N/N=C/c1ccc(C(=O)OC)cc1 3287456 LMXQRPMXHJCNDK-NTUHNPAUSA-N 251.311 0.901 30 40 CCEB COC[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 7376991 HREVWZWOARWFJY-SECBINFHSA-N 254.311 0.871 30 40 CCEB O=S(=O)(N=C1NCN(C2CC2)CN1)c1ccccc1 22607938 WGVONSINZRLBFC-UHFFFAOYSA-N 280.353 0.304 30 40 CCEB CC(=O)C1[C@@H]2C3C4[C@@H]1[C@H]1O[C@@H]1[C@H]4C(C(C)=O)[C@H]3[C@H]1O[C@H]21 104290410 HYMWUTKIJJGHKZ-RYTRLPGKSA-N 274.316 0.683 30 40 CCEB CCNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3429197 DUNJNAQRSHNXQX-UHFFFAOYSA-N 289.291 0.832 30 40 CCEB COc1cccc(/C=N/N=c2[nH]nc(C)n2N)c1OC 408972779 DWGYBTHWHAGSDH-VGOFMYFVSA-N 276.300 0.185 30 40 CCEB C=CCNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 38832472 KXCLGOWCBQFWSL-LBPRGKRZSA-N 296.348 0.516 30 40 CCEB C#CCNC(=O)CN1CCO[C@H](c2ccccc2)C1 29535092 PSJNGOZSMWKYAL-AWEZNQCLSA-N 258.321 0.809 30 40 CCEB OCCN1CCN([C@@H]2/C(=N/O)[C@@H]3CC[C@@H]2C3)CC1 100971165 ZFIBVWVOPMQOBT-HMQYVRBOSA-N 253.346 0.225 30 40 CCEB N#Cc1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1 11903650 OVIAGUZLNPRCQZ-UHFFFAOYSA-N 260.278 0.622 30 40 CCEB NC(=O)c1cn(/N=C/c2ccccc2)nc1[N+](=O)[O-] 5389249 URDBQTFCERTAAH-AWNIVKPZSA-N 259.225 0.772 30 40 CCEB COc1ccc(N/N=C2\C(=O)N(C(C)=O)N=C2N)cc1 5830606 WOFUFERCLKNNSN-GDNBJRDFSA-N 275.268 0.124 30 40 CCEB C[C@H]1C[C@H](NN(C)C)C(C#N)(C#N)CC1(C#N)C#N 19170024 MQMWFCTWSSJFJM-QWRGUYRKSA-N 256.313 0.918 30 40 CCEB N#Cc1cccc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)c1 85469324 POKYGOOHBWUNOQ-FRRDWIJNSA-N 260.293 0.420 30 40 CCEB C=CCOC(=O)CCS(=O)(=O)CCC(=O)OCC=C 1675050 NNMPBMOFQGMEJL-UHFFFAOYSA-N 290.337 0.640 30 40 CCEB N#CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 408992220 SKRITSQJGMMFQB-UHFFFAOYSA-N 287.300 0.503 30 40 CCEB C=CCn1c2c(ccc1=O)CCN(S(C)(=O)=O)CC2 96067754 DATAPUMASDZTJY-UHFFFAOYSA-N 282.365 0.395 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)CN1C[C@H](C(N)=O)CC[C@H]1C 69842680 ZMCRUJRLMOWOPU-JMSVASOKSA-N 294.399 0.627 30 40 CCEB O=[N+]([O-])c1ccccc1/C=N/N[C@@H]1CCS(=O)(=O)C1 5897828 CQKZYDOHYRTXRI-CEXMDJMXSA-N 283.309 0.705 30 40 CCEB C[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@@H](C)O1 23470908 GFVPDXVJGCIAJB-GYSYKLTISA-N 265.357 0.904 30 40 CCEB N#Cc1c(Cl)nsc1N1CCNC(=O)CC1 51504940 FQJYGHVEKNEUJF-UHFFFAOYSA-N 256.718 0.994 30 40 CCEB N#CCCNS(=O)(=O)c1cccc(C(=O)O)c1 4205951 UIYOLXUUWLHYMH-UHFFFAOYSA-N 254.267 0.577 30 40 CCEB Cc1n[nH]c(=O)nc1N/N=C/c1ccccc1C(=O)O 3947139 NKAKDCFPTXDGSU-AWNIVKPZSA-N 273.252 0.618 30 40 CCEB C=CCNC(=O)c1nc2ccccc2c(=O)n1CCOC 32072427 QUCNFBBBVCBCGY-UHFFFAOYSA-N 287.319 0.959 30 40 CCEB CCOCC(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225480804 DZCWXFCZLKDFRV-LLVKDONJSA-N 290.323 0.755 30 40 CCEB C=C(Cl)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O 16250662 IQHAXERGZYWUKE-UHFFFAOYSA-N 294.694 0.986 30 40 CCEB Cc1cc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)on1 29750548 KOFDJJURIGNMEX-UHFFFAOYSA-N 272.264 0.561 30 40 CCEB C[C@]12CCC/C(=N/NC(N)=S)[C@@H]1C(=O)NC(=O)C2 104225694 WUDQGVWZYNQDIO-MPBFFVLESA-N 268.342 0.029 30 40 CCEB C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCC 1858956 LOIKNFVYFSNJHV-UHFFFAOYSA-N 277.328 0.821 30 40 CCEB CO[C@@]12OC(C)=NC1=C/C(=[N+](/[O-])O)C=C2[N+](=O)[O-] 6419726 XDTVXIMAADBAEA-SECBINFHSA-N 255.186 0.176 30 40 CCEB N#Cc1ccc(NCCNC(=O)c2nccnc2N)nc1 32828173 JTOAZVSBDCZKET-UHFFFAOYSA-N 283.295 0.167 30 40 CCEB COCCN1CCN(CC(=O)N[C@@](C)(C#N)C2CC2)CC1 22912531 CFSBOECBDPCTKL-HNNXBMFYSA-N 294.399 0.059 30 40 CCEB CC(=O)O/N=C(N)\C(=N/Nc1ccccc1)[N+](=O)[O-] 4573088 WJBGIGSVYNQYOU-JLHYYAGUSA-N 265.229 0.524 30 40 CCEB Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC#N 5561337 QATAJSDACZKBAL-UHFFFAOYSA-N 274.284 0.323 30 40 CCEB N#Cc1cc(S(=O)(=O)N2CC[C@@H](N)C2)ccc1F 71242820 AXXMGWBKIYNWAK-SECBINFHSA-N 269.301 0.419 30 40 CCEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CNC(C)=O 96249978 SDJWHEGNYUBOLA-YDHLFZDLSA-N 296.367 0.331 30 40 CCEB CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2N1C 96182491 LEDFYOOITWTRNF-OAGGEKHMSA-N 298.390 0.809 30 40 CCEB C#CCn1c(=O)c2c(OCC)c(CC)cnc2n(C)c1=O 9571688 FKWWNJQGGRVNMC-UHFFFAOYSA-N 287.319 0.690 30 40 CCEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCCC3)C2)cn1 2086850332 VABVHPDFUBDGRT-AWEZNQCLSA-N 286.335 0.781 30 40 CCEB C=CCn1cnnc1SCc1nc(N)nc(N(C)C)n1 11264013 VIXKVXAAIWNVAJ-UHFFFAOYSA-N 292.372 0.590 30 40 CCEB O=c1cc(CS)[nH]c2nc(N3CCCCC3)nn12 101338408 PNWCXPYUBQLWGO-UHFFFAOYSA-N 265.342 0.838 30 40 CCEB C#CCN1CCC(C(=O)n2ncc(C#N)c2N)CC1 95957085 SXYPDODOKJUEJL-UHFFFAOYSA-N 257.297 0.322 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C#N 218080886 QCSRYZVQAARENN-XQQFMLRXSA-N 280.349 0.817 30 40 CCEB CC1CCN(CCn2c(N)nc(C#N)c2C#N)CC1 96494613 NHKCEZAOJDBJJX-UHFFFAOYSA-N 258.329 0.941 30 40 CCEB COCCN1CCN(c2ccc(C#N)nc2)CC1=O 97230547 HSMAIZYIIAZQHA-UHFFFAOYSA-N 260.297 0.248 30 40 CCEB C[C@H]1C[C@H](N(N=O)N(C)C)C(C#N)(C#N)C1(C#N)C#N 4837454 CXEYQPIYSIQXOU-UWVGGRQHSA-N 271.284 0.922 30 40 CCEB CCN1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 101314949 OXWSSAZZMHKKJI-HMHDDPNMSA-N 288.394 0.513 30 40 CCEB C#CCNC(=O)N1CCOC[C@H]1c1c(C)n[nH]c1C 95461075 XZCKYYGNOSJPDW-NSHDSACASA-N 262.313 0.743 30 40 CCEB CCC[C@@H](C#N)NS(=O)(=O)c1ccc(C(=O)OC)nc1 95455487 UNSPBTOSTJEXMD-VIFPVBQESA-N 297.336 0.839 30 40 CCEB CN1CCN(CC#N)[C@]2(CCN(Cc3ccoc3)C2)C1=O 96076921 OUPDKTVLJHMZBW-HNNXBMFYSA-N 288.351 0.522 30 40 CCEB N#C[C@]1(C(=O)O)C[C@H]2[C@@H](C1)[C@H]1CS(=O)(=O)C[C@H]21 242687495 UIYYKNXBUXXKJC-WNPHYYBUSA-N 255.295 0.282 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)C#N 242548882 LYOSOTNYGDCADS-YNEHKIRRSA-N 294.332 0.537 30 40 CCEB C=CCN/C(=N/C#N)SCC(=O)CC(=O)OCC 12413145 NKCKEJRXQQHQMG-UHFFFAOYSA-N 269.326 0.855 30 40 CCEB COc1ccc(-n2nnnc2C/C=N/NC(N)=S)cc1 5527147 OLULDRMENAIFMO-NTUHNPAUSA-N 291.340 0.032 30 40 CCEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@@H]1[C@H]2COC[C@H]21 1565549533 ZAIOGGBBWWGGOM-XWSJDDSLSA-N 293.363 0.840 30 40 CCEB COC(=O)N1[C@H]2C=C[C@H](C=CC2=O)N1C(=O)OC 1720390 AFHKOBZQDAQKKF-SFYZADRCSA-N 252.226 0.484 30 40 CCEB CCN(CC)CCOCOCC#CCN1CCOCC1 3154266 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292.291 0.973 30 40 CCEB COc1cc(OC)c(OC)cc1/C=N\NC(=N)NO 31853835 AXLNFFUCIUXDJD-MLPAPPSSSA-N 268.273 0.549 30 40 CCEB C[C@@H](C#N)CN(C)C(=O)CNC(=O)NCc1ccco1 49424596 YTUOYARXTVVUBM-JTQLQIEISA-N 278.312 0.697 30 40 CCEB N#CC1(C(=O)N2CC[C@@H]3NC(=O)CC[C@@H]32)CCCC1 1565551264 LEHWNJFLSSRTBP-QWRGUYRKSA-N 261.325 0.950 30 40 CCEB CCCCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO 1552264 FTSCEGKYKXESFF-XGUBFFRZSA-N 289.416 0.496 30 40 CCEB C[C@H]1COCCN1S(=O)(=O)c1cccc(C#N)c1 26846541 RQIDGRKTWJODLA-JTQLQIEISA-N 266.322 0.968 30 40 CCEB CCNC(=O)C(=O)NCCOc1cccc(C#N)c1 58213188 MGBBQBDRETVAAU-UHFFFAOYSA-N 261.281 0.189 30 40 CCEB C[C@H](C#N)CN(C)Cn1nnc2ccccc2c1=O 58267639 FMDZYGSSPDHVJH-SNVBAGLBSA-N 257.297 0.840 30 40 CCEB Cc1nc2nc(SCCC#N)nn2c(N)c1C#N 22126676 QSGUQLQIKTXKSH-UHFFFAOYSA-N 259.298 0.892 30 40 CCEB C#CCOC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 49005572 IMGYRILNDFBTPI-UHFFFAOYSA-N 272.220 0.966 30 40 CCEB C#CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1ccco1 65410841 STZJHXUXRRBDMD-UHFFFAOYSA-N 297.318 0.885 30 40 CCEB C=C(Cl)CN1C(=O)N[C@](C)(c2cnn(C)c2)C1=O 95982656 UWFYUBHVFZBDBB-LLVKDONJSA-N 268.704 0.940 30 40 CCEB CN(C)S(=O)(=O)Nc1ccc(OCC#N)cc1 36682775 CWIMEXAGZQDWQV-UHFFFAOYSA-N 255.299 0.807 30 40 CCEB C=CCCC(=O)N1CC(CN2C(=O)COC2=O)C1 575617170 SUTSAVSHRDCZKU-UHFFFAOYSA-N 252.270 0.390 30 40 CCEB CC(=O)C1=C(O)C(=O)OC12C(=O)c1ccccc1C2=O 53229 CQPOOHFOZFCRJE-UHFFFAOYSA-N 272.212 0.762 30 40 CCEB O/N=C\C(=N\O)SCCSC(/C=N/O)=N/O 104247957 VSORVPDDIXGDTR-RHAKKUIBSA-N 266.304 0.948 30 40 CCEB N#CCOc1ccccc1C=C1C(=O)NC(=O)NC1=O 2766356 WCYSABWOVFKVQN-UHFFFAOYSA-N 271.232 0.338 30 40 CCEB C[C@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C 34294290 NLKBUJQLMRHSKP-SSDOTTSWSA-N 253.320 0.876 30 40 CCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccccc1O 13120357 FXODBVRKIUPQOU-ZROIWOOFSA-N 277.309 0.622 30 40 CCEB C=CCn1c(Cl)nc2c(=O)n(C)c(=O)n(C)c21 17117855 SDYZQQHBDOSJRN-UHFFFAOYSA-N 254.677 0.273 30 40 CCEB COC(=O)c1ccc(C)c(S(=O)(=O)NCC#N)c1 79105390 WQGOXJHZIOEURW-UHFFFAOYSA-N 268.294 0.584 30 40 CCEB 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270.248 0.468 30 40 CCEB CC(=O)Nc1ccc(/C=N/N2CC(=O)NC2=O)cc1 8216478 MLQWRWQAIMIARL-AWNIVKPZSA-N 260.253 0.531 30 40 CCEB CN(CC#N)Cc1nnc2n(C)c(=O)c3sccc3n12 58210010 KKQWUDGHPSWFKV-UHFFFAOYSA-N 288.336 0.598 30 40 CCEB N/C(=N/C[C@@H]1CCCO1)NC[C@H](O)COc1ccccc1 58404702 JXWJUJTVOWLYIN-JSGCOSHPSA-N 293.367 0.510 30 40 CCEB Cc1cccc(NC(=O)CC/N=C(/N)N2CCOCC2)n1 69841082 UNIKNSWDMFESGU-UHFFFAOYSA-N 291.355 0.366 30 40 CCEB C#CCN1CCC(C(=O)N2CC(=O)Nc3cnccc32)CC1 95402753 GMSALHXGFDLGLI-UHFFFAOYSA-N 298.346 0.712 30 40 CCEB CCN(C[C@H](C)C#N)C(=O)C(=O)Nc1cnn(CC)c1 189139409 QNEPCDLAYPOUIG-SNVBAGLBSA-N 277.328 0.850 30 40 CCEB Cc1ccc(S(=O)(=O)N/N=C\C=C\C(=O)O)cc1 18168814 KTRUIZZCROPSTA-JBBJQFSESA-N 268.294 0.900 30 40 CCEB O=[N+]([O-])c1ccc(N/N=C/COCCO)c([N+](=O)[O-])c1 4722395 NJAFOBOHRWYHBL-QDEBKDIKSA-N 284.228 0.910 30 40 CCEB NC(=O)C1(C(N)=O)O[C@H]1c1ccc(Cl)cc1Cl 494581 JWEQWDNKCOBBJD-ZETCQYMHSA-N 275.091 0.774 30 40 CCEB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)[C@H]3O[C@]3(CO)C(=O)[C@H]21 104217771 AFCPPFFSVWTLEO-HYOBZAMOSA-N 260.289 0.653 30 40 CCEB CCn1c(SCC#N)nnc1-c1nonc1NC(C)=O 4943232 HIEFMUHKUKJJRK-UHFFFAOYSA-N 293.312 0.922 30 40 CCEB CC/N=C(\NC)NC[C@@H](CC(C)C)N1CCOCC1 83754848 OOPXAQIUPDMRAZ-CYBMUJFWSA-N 270.421 0.918 30 40 CCEB COC(=O)CN(CC#N)S(=O)(=O)c1ccccc1OC 95400390 LNDNMAVZHZBGDG-UHFFFAOYSA-N 298.320 0.382 30 40 CCEB CCOC(=O)C1=CC(=O)C(C(=O)OCC)=CC1=O 1704058 YKTIZUXXDWDCDG-UHFFFAOYSA-N 252.222 0.117 30 40 CCEB C#CCOC(=O)Cn1cnc2ccc(F)cc2c1=O 45996464 MUWSAQZQTPOYGQ-UHFFFAOYSA-N 260.224 0.712 30 40 CCEB Cc1oc(C(=O)NCC#N)cc1S(=O)(=O)N1CCCC1 65565960 HOHSIKLPPIHPNB-UHFFFAOYSA-N 297.336 0.626 30 40 CCEB CN/C(N)=N/CCC(=O)N1CCN(c2ccccc2)CC1 75126484 TUIJARJFBKSMIS-UHFFFAOYSA-N 289.383 0.259 30 40 CCEB O=C(CSc1nc(O)cc(C(F)(F)F)n1)NO 217594652 DYMGMJKWRRZXTJ-UHFFFAOYSA-N 269.204 0.799 30 40 CCEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1CCCN1C(=O)C(C)C 103691396 CIZZBAPYCFGVJT-VXGBXAGGSA-N 293.367 0.867 30 40 CCEB CN(C)c1ccc(/C=N\N/C(N)=N/[N+](=O)[O-])cc1[N+](=O)[O-] 104025586 HXGPVGKUEALIAD-SDQBBNPISA-N 295.259 0.091 30 40 CCEB O=C1Oc2ccccc2C(=O)/C1=C\Nn1cnnc1 5419719 BFGOAGKPOLLHRT-WEVVVXLNSA-N 256.221 0.507 30 40 CCEB C[C@H](O)C[C@@H]1COCCN1C(=O)CC(C)(C)C#N 407996643 SALVDMWASRVVHW-WDEREUQCSA-N 254.330 0.925 30 40 CCEB C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1N1CCOCC1 76053868 QXAFDFGPFHSVEE-QWHCGFSZSA-N 277.368 0.859 30 40 CCEB C=CCSCCNC(=O)NCc1ncnn1C 95962449 YCXWOPNCSBHBLQ-UHFFFAOYSA-N 255.347 0.534 30 40 CCEB C[C@@H](SC[C@@H](O)CO)C(=O)Nc1ccccc1C#N 75094033 RLFZGKCIAFCMQU-KOLCDFICSA-N 280.349 0.972 30 40 CCEB CNC(=O)C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O 12786703 XRYGLSILNSFVSF-JTQLQIEISA-N 277.349 0.910 30 40 CCEB C#CCNC(=O)[C@@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1 30005750 NTDXNSDWNNQXPD-MRVPVSSYSA-N 258.281 0.406 30 40 CCEB C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1cc[nH]n1 1565548379 BMUDZJNWAAVCBR-MNOVXSKESA-N 260.297 0.411 30 40 CCEB Cc1nnc(N2CC[C@@H](N3CCOCC3)C2)c(C#N)c1C 105569438 NMUKRFWKQAXFCZ-CYBMUJFWSA-N 287.367 0.876 30 40 CCEB N#Cc1ccc(OC[C@@H](O)CN2CCC(O)CC2)cc1 3324498 NKHMZKVBAOIDOK-AWEZNQCLSA-N 276.336 0.755 30 40 CCEB C=CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 44940711 VXJSNBQVMFUAGK-LBPRGKRZSA-N 273.292 0.836 30 40 CCEB Cn1ccnc1/C=N/CC(O)C/N=C/c1nccn1C 67317195 SEVHKXUTIUYYNX-AOEKMSOUSA-N 274.328 0.053 30 40 CCEB C[C@H](CO)N1CCN(c2nc3ccccn3c2C#N)CC1 96007365 VZIFTYMMRIIAQO-GFCCVEGCSA-N 285.351 0.709 30 40 CCEB C=C(CO)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@@H](O)[C@H]2C 86010551 XJAZBGUDRZAOHM-WAZAZEMKSA-N 264.321 0.738 30 40 CCEB O=S1(=O)C=C[C@@H](OS(=O)(=O)c2ccccc2)C1 2552021 RFHUNIXPGHBTTE-SECBINFHSA-N 274.319 0.703 30 40 CCEB in-vitro CCOC(=O)C1(C(=O)OCC)COC(=O)[C@]2(CC)O[C@@H]12 1708159 FXLWUHNCIBYDRS-ISVAXAHUSA-N 286.280 0.203 30 40 CCEB O=C(C[n+]1ccc(C(=O)NCCCO)cc1)c1ccccc1 1950925 VLSMCQXMNRBABW-UHFFFAOYSA-O 299.350 0.969 30 40 CCEB COc1ccc(/C=N/NC(N)=S)cc1S(=O)(=O)O 6484742 AMVHHRPVVFXEPE-VZUCSPMQSA-N 289.338 0.109 30 40 CCEB N#Cc1ncn(Cc2cnn(-c3ccccc3)n2)n1 58378530 JABSQEJQBLEPOG-UHFFFAOYSA-N 251.253 0.779 30 40 CCEB C[C@@H](C#N)CN(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 32927053 NFMANVXQVVEYGW-QMMMGPOBSA-N 298.324 0.838 30 40 CCEB C=CCNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1 44902570 WNBBICNNYONTRJ-UHFFFAOYSA-N 286.295 0.118 30 40 CCEB CNS(=O)(=O)[C@H]1CCN(Cc2ccc(C#N)o2)C1 92068158 RHOWFFNRMREEKI-NSHDSACASA-N 269.326 0.275 30 40 CCEB CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524638 SNVSQARNBJAOAI-HNLKAFMCSA-N 288.281 0.179 30 40 CCEB Cc1nc(C#N)ccc1B(O)OC(C)(C)C(C)(C)O 352067611 KSVKTJKLGWCXDH-UHFFFAOYSA-N 262.118 0.515 30 40 CCEB CC(C)S(=O)(=O)N1CCN(c2nccc(C#N)n2)CC1 2086918823 UZULFFYIHWRBFT-UHFFFAOYSA-N 295.368 0.208 30 40 CCEB C[S@@](=O)c1nncn1-c1ccc(C#N)cc1[N+](=O)[O-] 71905812 NFGNSKVZCPOXEV-IBGZPJMESA-N 277.265 0.785 30 40 CCEB CCCCCC(=N/NC(=N)N)/C(C)=N\NC(=N)N 104390673 HFCMDQGDFLYARR-DUGOVBPYSA-N 254.342 0.265 30 40 CCEB Cc1nnc(N/N=C/c2cccc([N+](=O)[O-])c2)n1N 5669837 XVZRZPCJHINXOB-WUXMJOGZSA-N 261.245 0.655 30 40 CCEB C#CCN1CCC(C(=O)N2C[C@H](C)[C@@H](O)C2)CC1 95982783 NYZPORSHXWEXJY-AAEUAGOBSA-N 250.342 0.171 30 40 CCEB CN1CCC(NS(=O)(=O)c2ccccc2C#N)CC1 37247460 BFQUNOSGYYQKNC-UHFFFAOYSA-N 279.365 0.931 30 40 CCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(OC)cc1 96524706 WRXIYCGUECSUBI-GXZRWPEMSA-N 287.337 0.669 30 40 CCEB Cn1ccnc1/C=N/Cc1ccc(S(N)(=O)=O)cc1 5387404 XEASTCATRHKLJG-NTEUORMPSA-N 278.337 0.687 30 40 CCEB N#Cc1cccc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1889096058 RJQOSMHHBDBRIM-CYBMUJFWSA-N 286.335 0.781 30 40 CCEB C[C@H]1C(=O)NCCN1CCOc1ccc(C#N)cc1 58343133 FHFXVWGFWADMDC-NSHDSACASA-N 259.309 0.757 30 40 CCEB CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 3320368 LHAMWZOFCNLLND-UHFFFAOYSA-N 257.293 0.863 30 40 CCEB Cc1cccc(NN=C2C(=O)NC(=S)NC2=O)c1C 408720509 SANIPGPQCPPILM-UHFFFAOYSA-N 276.321 0.602 30 40 CCEB C=CCO[C@@H](C)C(=O)N1CCN(C[C@@H](C)O)CC1 69877568 CITQTRFIDZAFCS-NEPJUHHUSA-N 256.346 0.103 30 40 CCEB C[C@@H](SC[C@H](O)CO)C(=O)Nc1ccccc1C#N 75094031 RLFZGKCIAFCMQU-MWLCHTKSSA-N 280.349 0.972 30 40 CCEB COc1ccc(/C=N/NC(=S)NN(C)C)cc1 408722906 HRJJVAQALHZTGR-XYOKQWHBSA-N 252.343 0.970 30 40 CCEB CCCCCCCNC(=O)C(=O)NCCN1CCOCC1 408706593 ABVWQOFVKQNDER-UHFFFAOYSA-N 299.415 0.521 30 40 CCEB Cc1ccc(S(=O)(=O)OC[C@H]2CNC(=O)CO2)cc1 141249733 MLXROPSDWNFIQB-SNVBAGLBSA-N 285.321 0.215 30 40 CCEB CC(C)c1cc(NC(=O)Cn2cnc(C#N)n2)on1 14143747 QIKHAVDZUQHDIX-UHFFFAOYSA-N 260.257 0.900 30 40 CCEB Cc1ccc(S(=O)(=O)O[C@@]23COC[C@@H](C2)N3)cc1 888088127 OFAFFTDMKRAZJU-ZYHUDNBSSA-N 269.322 0.789 30 40 CCEB C#CCN(C(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCC1 97014092 LJPYZRFKQLLHTH-NSHDSACASA-N 284.381 0.761 30 40 CCEB CN1N=C(N)/C(=N\Nc2ccc(Cl)cc2)C1=O 6056589 VHYQLTOUBZLDIE-RIYZIHGNSA-N 251.677 0.852 30 40 CCEB N#Cc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 13787394 XHORVXDSTBICDQ-BRXULGCHSA-N 296.282 0.929 30 40 CCEB C=C1C(=O)O[C@@H]2C[C@H](C)/C(=C/C(=O)O)[C@@H](O)C[C@@H]12 2332242395 MTKPWWONFJXMPU-CLKBGWBPSA-N 252.266 0.886 30 40 CCEB COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CO)cc1 77721 FRFGFGNRYLNDKT-LBPRGKRZSA-N 277.276 0.929 30 40 CCEB N#Cc1c(N)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 1832874 GCSYYCFQMALOSD-UHFFFAOYSA-N 271.063 0.867 30 40 CCEB C#CCNC(=O)CNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1F 96407521 RAZTXQKNSKLFBH-NXEZZACHSA-N 292.285 0.934 30 40 CCEB CCCc1nnc(/N=C(\O)C(=O)NCCN(C)C)s1 19911957 MWHUMFSLZZKKOM-UHFFFAOYSA-N 285.373 0.756 30 40 CCEB CN(C)c1nc(N)nc([C@@H](C#N)C(=O)c2ccco2)n1 9954082 SLPKQGAZIOQIOZ-ZETCQYMHSA-N 272.268 0.603 30 40 CCEB C/C=C/CS(=O)(=O)NCCNc1ncccc1C#N 75109923 DVIVJXZNELOCAS-NSCUHMNNSA-N 280.353 0.861 30 40 CCEB CO[C@H]1C[C@@H](CO)N(C(O)=Nc2ccnnc2C)C1 329020947 HUZHYDWWZBAIPZ-UWVGGRQHSA-N 266.301 0.412 30 40 CCEB C[C@@H]1CN(C(=O)Cn2cnc(C#N)c2C#N)C[C@@H](C)O1 97235264 ILVIRSLHMJDZFN-NXEZZACHSA-N 273.296 0.262 30 40 CCEB C[C@@H](O)CN1CCN(CCOc2cccc(C#N)c2)CC1 70039955 DIMCTWQYDPZGIA-CQSZACIVSA-N 289.379 0.935 30 40 CCEB O=C1CN(/N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 6132789 DECBQELQORZLLP-HLIKZBIASA-N 264.197 0.739 30 40 CCEB CCOCC(=O)Oc1ccc(/C=N/NC(N)=S)nc1 5837820 JIGAKJNGMYEKJA-LHHJGKSTSA-N 282.325 0.191 30 40 CCEB Cc1nnc(S)n1/N=C/c1ccc(OCC(N)=O)cc1 15145764 MECPSKZYSAJJAB-MKMNVTDBSA-N 291.336 0.622 30 40 CCEB N#Cc1ccc(N2CCO[C@H](C(=O)N3CCCC3)C2)nc1 1889096047 OXVNJIMYPCXWOH-ZDUSSCGKSA-N 286.335 0.781 30 40 CCEB C#CCNC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C 102094235 NCLJCTJFGPHSDI-LBPRGKRZSA-N 255.277 0.775 30 40 CCEB C=C(C)CN(CC)C(=O)[C@@H](C)NC[C@H]1CN(C)CCO1 69517879 GRJUQNVWIASDNG-KGLIPLIRSA-N 283.416 0.720 30 40 CCEB Cc1ccc2occ(/C=N/N3CC(=O)NC3=O)c(=O)c2c1 6590000 YHMJMFFJWQMSKH-PJQLUOCWSA-N 285.259 0.987 30 40 CCEB N#CCN1CCC(CNC(=O)[C@H]2CCCOC2)CC1 78997248 OBGXIANCLAUJJY-ZDUSSCGKSA-N 265.357 0.765 30 40 CCEB N#C[C@@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccccc1 217974223 USKFGRGVSDATOI-ONGXEEELSA-N 251.263 0.827 30 40 CCEB CCCN1CCN(CCCOS(C)(=O)=O)CC1 228938226 JCKUCVOONQGTSZ-UHFFFAOYSA-N 264.391 0.380 30 40 CCEB C=C1C[C@H](S(C)(=O)=O)C[C@]1(C#N)C(=O)OCC 96532251 QWTLAJPVMUATFL-GXSJLCMTSA-N 257.311 0.823 30 40 CCEB C=CCNC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O 47605713 ZTWZTTHMCMVJAL-UHFFFAOYSA-N 294.355 0.726 30 40 CCEB N#C[C@@H]1COCCN1C(=O)Cc1cccc([N+](=O)[O-])c1 96449697 QUSSRYHUYCMMER-GFCCVEGCSA-N 275.264 0.888 30 40 CCEB C=CCN1C[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]2C1=O 1565548242 VVRSWBHLXIRCCU-MNOVXSKESA-N 266.316 0.981 30 40 CCEB COc1cccc(C2[C@@]3(C#N)C(=O)NC(=O)[C@]23C#N)c1 100223696 CIEZJBYWUVURSP-KBPBESRZSA-N 267.244 0.469 30 40 CCEB C/C(=N\NC(N)=S)[C@@]1(C)C[C@]2(C[C@H](C)OC2=O)C(=O)O1 510313 SXLSDSURZJXFFT-FGHXAMELSA-N 299.352 0.223 30 40 CCEB CC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1 15021194 RMRSSSLHJBABQA-NTUHNPAUSA-N 271.298 0.898 30 40 CCEB CCOC(=O)COc1ccc(/C=N/NC(N)=S)cc1 6655589 RGMYSMAXKVVXMX-VGOFMYFVSA-N 281.337 0.796 30 40 CCEB C#CCOc1ccc(C(=O)NN2CCOCC2)cc1 76082693 ABSUCZXXWZTXBV-UHFFFAOYSA-N 260.293 0.676 30 40 CCEB CCN(CC)C(=O)[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 97212849 ZTHUADIJJGOSLJ-SECBINFHSA-N 262.313 0.873 30 40 CCEB Cn1ccnc1C(C=O)(c1nccn1C)c1nccn1C 68604441 HHDMOZGXNGJMOP-UHFFFAOYSA-N 284.323 0.420 30 40 CCEB C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H]3O[C@@H]3C3=C[C@H](OC3=O)[C@@H]12 33742237 JRZGAAFGODYEEA-HOTAPGTDSA-N 290.271 0.265 30 40 CCEB C=CCNC(=O)COc1ccc(=O)n(-c2ccccc2)n1 5613110 CWNCYLNAOOHTPW-UHFFFAOYSA-N 285.303 0.914 30 40 CCEB C#CCn1c(=O)c(C(=O)OCC)c(O)c2cccnc21 100066827 LXFRSZLOKHZOEE-UHFFFAOYSA-N 272.260 0.912 30 40 CCEB in-vitro C/C(=N\NC(=S)N1CCN(C)CC1)c1ccccn1 33452805 LTIXEUIPPSOCDQ-RVDMUPIBSA-N 277.397 0.928 30 40 CCEB C[C@@H](C#N)CNS(=O)(=O)c1ccc(OCC(=O)O)cc1 54156522 QJIIHZVTNKBCEI-VIFPVBQESA-N 298.320 0.588 30 40 CCEB C#CCN1CCN(S(=O)(=O)c2ccccc2F)CC1 23625326 GHXOGJFBLRJYDB-UHFFFAOYSA-N 282.340 0.765 30 40 CCEB N#Cc1cnc(SCC(=O)NC[C@H]2CCCO2)nc1N 22031319 SLRRSTWIPYASJB-SECBINFHSA-N 293.352 0.318 30 40 CCEB COCCN(CCOC)C(=O)c1cc(C#N)cn1C 75106846 XPCVHJRUXIDKIK-UHFFFAOYSA-N 265.313 0.632 30 40 CCEB N#Cc1cccc(N2CCC[C@]3(CNCCO3)C2)n1 96226424 AULPUKKWBDWVKY-AWEZNQCLSA-N 258.325 0.912 30 40 CCEB CS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 96364893 DFJVFPRTOJOHIG-LBPRGKRZSA-N 278.333 0.817 30 40 CCEB CN([C@@H]1CCN(c2ncccc2C#N)C1)S(C)(=O)=O 1888844063 VDDWGQMAHFQUBS-LLVKDONJSA-N 280.353 0.423 30 40 CCEB C=CCn1c(=O)n(CC(=O)OCC)c(=O)c2ccccc21 48144 QCCAWJAWNXRPSY-UHFFFAOYSA-N 288.303 0.912 30 40 CCEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(C(N)=O)cc1 32804182 CFUMAJAQNIPFAH-NSHDSACASA-N 275.352 0.908 30 40 CCEB C=CCCO[C@@H](C)C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 76044859 AECVYPRJZKOHSI-JQWIXIFHSA-N 294.355 0.994 30 40 CCEB Nc1nccnc1C(=O)NCC#Cc1ccccc1 24924749 XIWMTRMPKMWRQO-UHFFFAOYSA-N 252.277 0.840 30 40 CCEB C[C@H](NC(=O)CN(C)S(C)(=O)=O)c1ccc(C#N)cc1 65436861 BRABMLMLQIUKQC-JTQLQIEISA-N 295.364 0.627 30 40 CCEB C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCNC(=O)C1 14139755 GYARRKFALPAOCI-GFCCVEGCSA-N 292.383 0.492 30 40 CCEB C#CCNC(=O)CSc1nc2ccccc2c(=O)n1C 9499129 VMCHLCPSUYWIHK-UHFFFAOYSA-N 287.344 0.775 30 40 CCEB C=CC/N=C(/NCCOC)NC[C@@H]1CN2CCC[C@@H]2CO1 71804051 FIYQZHPBVPNMRQ-ZIAGYGMSSA-N 296.415 0.217 30 40 CCEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C#N 218475018 ISBYHPBLUWPFIV-SRVKXCTJSA-N 268.313 0.947 30 40 CCEB O=S1(=O)CC[C@H](NCC/N=C/c2ccoc2)C1 5906417 YEQHGHBKPVTYLV-WBOGTDJTSA-N 256.327 0.475 30 40 CCEB C=C(C)C(=O)N1C[C@H]2CCN(CC(=O)N(C)C)CC[C@H]2C1 2056223624 WWSLKDJGULUEQW-OKILXGFUSA-N 293.411 0.821 30 40 CCEB N=C(S)N/N=C\c1cc([N+](=O)[O-])c(O)cc1O 5453789 OGLRBZIKNNUFJE-KMKOMSMNSA-N 256.243 0.794 30 40 CCEB Cc1c(N/N=C2/C(=O)NC(=O)N=C2O)cccc1[N+](=O)[O-] 4996366 SQTZIZRZYBUMMV-UHFFFAOYSA-N 291.223 0.877 30 40 CCEB biogenic,in-vitro C=CCN1C(=S)NN[C@]1(O)c1ccc([N+](=O)[O-])cc1 67321225 PTQIYDQSBXPRHQ-LLVKDONJSA-N 280.309 0.578 30 40 CCEB C#CCNC(=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 97133807 ZLASCBZGRKHHON-LBPRGKRZSA-N 278.333 0.199 30 40 CCEB O=C1c2cccnc2C(=O)N1CC/C(O)=N/c1ncn[nH]1 95477317 SCJPUQPRDMBMEP-UHFFFAOYSA-N 286.251 0.474 30 40 CCEB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCCC#N)C2=O 31636208 ZPKRDZGTFSGZEY-QMTHXVAHSA-N 292.339 0.517 30 40 CCEB Cc1ccc(C#N)c(SCc2cc(=O)[nH]c(=O)[nH]2)n1 1476193 FNISRGQDLWIRJU-UHFFFAOYSA-N 274.305 0.931 30 40 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250.323 0.808 30 40 CCEB CS(=O)(=O)c1ccc(C[C@@H](C#N)C(=O)O)cc1 585656315 OASOLBGQTCFDHT-VIFPVBQESA-N 253.279 0.857 30 40 CCEB C=C(Br)C[N+]12CN3CN(CN(C3)C1)C2 19319296 LTXQHKTYPQSSTC-UHFFFAOYSA-N 260.159 0.404 30 40 CCEB N#Cc1cccnc1N1CCO[C@@H](C(=O)NC2CC2)C1 1889070509 UFNWYVLZNRVNKO-GFCCVEGCSA-N 272.308 0.437 30 40 CCEB CC1=C2NCN(C)N=C2C(C#N)(C#N)C1(C#N)C#N 100065639 JVIYOJRAKKTXDR-UHFFFAOYSA-N 251.253 0.190 30 40 CCEB CC(=O)C1=C(O)C(=O)N(C[C@@H](C)O)[C@H]1c1cccnc1 82328 XYSJAATVDLEQTM-PELKAZGASA-N 276.292 0.747 30 40 CCEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C2C(=O)c1cccs1 100246665 XUHHHOSXNZNZJH-RYUDHWBXSA-N 271.257 0.237 30 40 CCEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@H]1CC(=O)N(CC2CC2)C1 100828049 XPOSXHVZLOPCNT-RYUDHWBXSA-N 291.351 0.478 30 40 CCEB CN1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 101318999 ZUUSUOVUXYSHRW-ZPBNADGSSA-N 274.367 0.123 30 40 CCEB CC(=N\NC(N)=S)/C(=N\NC(N)=S)c1ccccc1 104392253 YBIMAEKUGKNFSQ-YQRBWYBHSA-N 294.409 0.433 30 40 CCEB 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C=CCN(CC=C)CC(=O)N1CCC[C@H](NC(C)=O)C1 71908283 WQCUEICTOONEJP-AWEZNQCLSA-N 279.384 0.788 30 40 CCEB N#Cc1cc(F)ccc1NC(=O)N1CCN(CCO)CC1 89768457 UYRXHHKUQWNHNM-UHFFFAOYSA-N 292.314 0.839 30 40 CCEB CN(CCC#N)C(=O)Cn1c(=O)cnc2ccccc21 3425810 QRSOMLQOWBNCHS-UHFFFAOYSA-N 270.292 0.769 30 40 CCEB CN(CC(=O)N(CC#N)C1CC1)c1ccc(C#N)cn1 49425830 VICWDKIZQGWQKZ-UHFFFAOYSA-N 269.308 0.904 30 40 CCEB C=CCCC(=O)N[C@H]1CCN(c2ccc3nncn3n2)C1 390831688 UFEBFCASXBTLMP-NSHDSACASA-N 286.339 0.785 30 40 CCEB O=C(O)CC/C(=N\N=c1/ccc([N+](=O)[O-])c[nH]1)C(=O)O 4802789 HRUNLAGPUWSWRQ-KPKJPENVSA-N 282.212 0.129 30 40 CCEB C=CCNC(=O)c1ccc(CCNS(C)(=O)=O)cc1 8736035 ZBRHRJMOEKRPGP-UHFFFAOYSA-N 282.365 0.694 30 40 CCEB C#CCOc1ccc(C(=O)[C@@H](C#N)C(=O)NC)cc1 102708196 QCNXKSGLPPBHFU-GFCCVEGCSA-N 256.261 0.767 30 40 CCEB Cn1c(N)c(/N=C\[C@@H]2CC=CCC2)c(=O)n(C)c1=O 104081478 ZRHMIAGBVPXRHL-VMSYHEBLSA-N 262.313 0.725 30 40 CCEB C/N=C(/NCCS(=O)(=O)Nc1ccccc1)NC1CC1 71799778 QRUKQZOFBBKJHQ-UHFFFAOYSA-N 296.396 0.756 30 40 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30 40 CCEB Cc1ccc(S(=O)(=O)OCCOCC(=O)O)cc1 140957357 IDFPMFGPJAPLGA-UHFFFAOYSA-N 274.294 0.802 30 40 CCEB O=S1(=O)CC[C@@H](NCC/N=C/c2ccoc2)C1 5906400 YEQHGHBKPVTYLV-LAPSENCUSA-N 256.327 0.475 30 40 CCEB Cc1cccn2c(=O)cc(Cn3cnc(C#N)n3)nc12 21914631 HJNQGXWMFHCPNK-UHFFFAOYSA-N 266.264 0.514 30 40 CCEB C=CCN[C@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 2481120 OKXLXKDVUPEFKQ-LLVKDONJSA-N 264.281 0.950 30 40 CCEB Cc1ccc(NC(=O)CN(C)CC(=O)NCCC#N)cc1 30541784 VWRJAGWDQPBULW-UHFFFAOYSA-N 288.351 0.895 30 40 CCEB O=C(O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 21658138 SASGDLYJYYGDFH-UHFFFAOYSA-O 271.296 0.989 30 40 CCEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\n1cnnc1 4738388 VAOSJIXTJKSEKE-UHFFFAOYSA-N 258.197 0.391 30 40 CCEB CC(C)Cn1cnc(S(=O)(=O)N(C)CC#N)c1 95939302 STVCHJZJQPHVMM-UHFFFAOYSA-N 256.331 0.683 30 40 CCEB N#CCC[C@H](C#N)CNC[C@H]1CN(C2CC2)CCO1 106789272 WMIKIGFEUPGWAW-OCCSQVGLSA-N 262.357 0.883 30 40 CCEB CC(=O)O[C@H]1CO[C@@H](S)[C@H](OC(C)=O)[C@H]1OC(C)=O 3985307 XACUQSZBPMZEPE-MMWGEVLESA-N 292.309 0.068 30 40 CCEB biogenic C=CCN1CCO[C@@H]2CCN(C(=O)COC)CC[C@@H]21 2055745891 MHZUFIFTELUCBL-QWHCGFSZSA-N 268.357 0.511 30 40 CCEB COc1cc(/C=N/Nc2nn[nH]n2)cc(OC)c1O 6627619 XLBRJYGDWSLLOF-VZUCSPMQSA-N 264.245 0.369 30 40 CCEB N#Cc1cccnc1NCCNc1ccc2nncn2n1 69144556 KPNMCAXHILUFJJ-UHFFFAOYSA-N 280.295 0.915 30 40 CCEB O=[S@@]1ON=C([C@H]2CC[C@@H](C3=NO[S@@](=O)O3)C2)O1 4642713 QAIUAGIROFGDNC-KWGHZNQPSA-N 280.283 0.281 30 40 CCEB C=CCNC(=O)CN1C(=O)N[C@H](CC(C)C)C1=O 3487448 BNEALXVSJJWIQT-SECBINFHSA-N 253.302 0.255 30 40 CCEB CNS(=O)(=O)[C@@H]1CCN(Cc2ccc(C#N)o2)C1 92068157 RHOWFFNRMREEKI-LLVKDONJSA-N 269.326 0.275 30 40 CCEB Cn1ncc2c1C(=O)N(O)[C@H]1c3ccccc3C(=O)N21 6858632 JQGXTTCVPHFOLL-NSHDSACASA-N 270.248 0.924 30 40 CCEB C#CCNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 7482480 XZWLRRMZLPNLDS-UHFFFAOYSA-N 276.292 0.740 30 40 CCEB CN1CCCN(S(=O)(=O)c2ccc(C#N)nc2)CC1 91028832 HLPWNXXPUMJCBS-UHFFFAOYSA-N 280.353 0.279 30 40 CCEB CC1(C)OB(c2cncc(NC(=O)CCO)c2)OC1(C)C 200995798 ZAVUROLZVODJCS-UHFFFAOYSA-N 292.144 0.702 30 40 CCEB CN(C)C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 1684422 IAPCEIODUZCJAW-NRIUJFNNSA-N 282.256 0.904 30 40 CCEB N/C(CSc1nc(SC/C(N)=N\O)ns1)=N\O 8780825 ZNLIFPNLYBFUNU-UHFFFAOYSA-N 294.387 0.215 30 40 CCEB Cc1ncc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)s1 95369580 VWABKOLIEZFYNL-UHFFFAOYSA-N 288.332 0.641 30 40 CCEB CCCCNC(=O)C[C@@H]1S/C(=N\C)N(C)C1=O 12377722 MQQYBERRHRYHIP-WYNUBKAASA-N 257.359 0.852 30 40 CCEB CN1CCO[C@@H]2CN(C(=O)Cc3ccc(C#N)cc3)C[C@@H]2C1 1614936682 MKXFUPMZJYOSNW-JKSUJKDBSA-N 299.374 0.890 30 40 CCEB N#Cc1cn[nH]c1NC(=O)C(=O)NC[C@H](O)c1ccccc1 12323695 CJSKUWSCPIWTTK-NSHDSACASA-N 299.290 0.070 30 40 CCEB CON/C=N/C(=O)c1nn(-c2ccccc2)c(=O)cc1O 3047649 VMAQAESEFFFMSJ-UHFFFAOYSA-N 288.263 0.258 30 40 CCEB O/N=C\C(=N\O)SCCSC(/C=N\O)=N/O 104247949 VSORVPDDIXGDTR-SAWQFKBRSA-N 266.304 0.948 30 40 CCEB C#CCNC(=O)C1CCN(c2ncnc3c2cnn3C)CC1 65410853 WPHIGHJRKRWBAN-UHFFFAOYSA-N 298.350 0.329 30 40 CCEB C#CCNC(=O)N1CCOC[C@@H]1c1c(C)n[nH]c1C 95461076 XZCKYYGNOSJPDW-LLVKDONJSA-N 262.313 0.743 30 40 CCEB COC(=O)CCCCC(=O)Nc1nc(C#N)c(C#N)[nH]1 282365088 BNVNEBHRTOTHSM-UHFFFAOYSA-N 275.268 0.825 30 40 CCEB C=C[C@]1(C)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO 105426828 ZAUMFTVHLHASMN-ZHMBSYLPSA-N 296.363 0.814 30 40 CCEB biogenic,in-vitro C#CCn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O 2087046246 HKNXRUBFBBVDFJ-UHFFFAOYSA-N 284.271 0.404 30 40 CCEB C=CCOC[C@H]1CN(C(=O)C2CC2)Cc2nnn(C)c21 2055750578 HCUOORFKRXJCKS-LLVKDONJSA-N 276.340 0.854 30 40 CCEB N#Cc1ccccc1NC(=O)C(=O)NCC1(O)CCCC1 42382711 IMXLEFPMUBVZEJ-UHFFFAOYSA-N 287.319 0.918 30 40 CCEB COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CO)cc1 77727 FRFGFGNRYLNDKT-GFCCVEGCSA-N 277.276 0.929 30 40 CCEB Cc1ccc(S(=O)(=O)OC[C@@H]2CNC(=O)O2)cc1 4071707 OCDQYYSOGFFJPA-VIFPVBQESA-N 271.294 0.809 30 40 CCEB C=CCNC(=S)NNc1ccc(S(N)(=O)=O)cc1 3275398 FOBQZNGLRWWPCB-UHFFFAOYSA-N 286.382 0.311 30 40 CCEB CCN(C[C@@H](C)C#N)Cn1nc2ccccn2c1=O 58403194 BTJFGMSFQAWYGP-NSHDSACASA-N 259.313 0.935 30 40 CCEB C=CCNC(=O)[C@H](C#N)c1nc2ccccc2[nH]c1=O 3327440 OMNOGJSUFJIGRH-SECBINFHSA-N 268.276 0.832 30 40 CCEB O=C1CS/C(=N/N=C/c2ccc(O)cc2O)N1 6057669 ZLVJRXQFAACFPJ-NYYWCZLTSA-N 251.267 0.651 30 40 CCEB CCn1cc(S(=O)(=O)Nc2ccc(C#N)cn2)cn1 96433478 IFDVKQCQCQRJOM-UHFFFAOYSA-N 277.309 0.970 30 40 CCEB C#CCN1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1 95959020 UNBYDTAUUZNTQC-UHFFFAOYSA-N 295.342 0.919 30 40 CCEB C=C(Cl)CS(=O)(=O)N(CC(N)=O)C1CCCC1 195578747 ALBQRHILRQLKQQ-UHFFFAOYSA-N 280.777 0.799 30 40 CCEB C=C(C)COC(=O)Cn1c(=O)[nH]c2ccccc2c1=O 58702821 LFDDSKZXPBPRQL-UHFFFAOYSA-N 274.276 0.809 30 40 CCEB C=CCNC(=O)CN(C)CC1CCN(C[C@H](C)O)CC1 69921826 DFUIIIANYNVWEG-ZDUSSCGKSA-N 283.416 0.313 30 40 CCEB CN(C)/C=N/c1nc(=O)n([C@H]2CC[C@H](CO)O2)cc1F 104279750 LKKYOIXMDARFKF-MMQUCQOSSA-N 284.291 0.274 30 40 CCEB C#CCNC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 72270028 NFMLSQFMNPRRBG-SNVBAGLBSA-N 267.329 0.928 30 40 CCEB Cc1cc(N2CCOCC2)ccc1/C=N/NC(N)=S 409086711 GUHNBXIBCRIOMW-OQLLNIDSSA-N 278.381 0.999 30 40 CCEB CN(C)S(=O)(=O)N(CC#N)Cc1nccs1 330817370 CDYLEEGLGHVSSV-UHFFFAOYSA-N 260.344 0.275 30 40 CCEB C=CCN1CC[C@@H]2CN(C(=O)c3ccno3)C[C@@H]2C1=O 96081975 AHTNIMNRQPRFQR-MNOVXSKESA-N 275.308 0.781 30 40 CCEB COc1ccc([N+](=O)[O-])cc1N/N=C(/C#N)C(N)=O 54674 ORGZYWAAMFJDHN-ZSOIEALJSA-N 263.213 0.380 30 40 CCEB COC(=O)Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204329669 ZOWYQAZFMPWDOJ-UHFFFAOYSA-N 278.117 0.491 30 40 CCEB N#Cc1ccnc(N2CCO[C@@H](C(=O)NC3CC3)C2)c1 1889070513 XSFAAKSCZKDEDV-GFCCVEGCSA-N 272.308 0.437 30 40 CCEB C=CCNC(=O)[C@@H](C)N1CCN(c2cc(C#N)ccn2)CC1 29447588 LYRMWLWMLBWMKN-CYBMUJFWSA-N 299.378 0.766 30 40 CCEB N#Cc1c[nH]c(C(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1 89762055 ZTCLCWALBDNADT-PWSUYJOCSA-N 272.308 0.770 30 40 CCEB O=C1CS/C(=N/S(=O)(=O)c2ccccc2)N1 5595380 ALWCPXXFGDVDCD-UHFFFAOYSA-N 256.308 0.594 30 40 CCEB C#CCN(CC#CC)CC(=O)N1C[C@H](C)O[C@H](C)C1 96441527 HEQHAQQKFFDMQW-OKILXGFUSA-N 262.353 0.581 30 40 CCEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1 96057840 KCMXOLDMSAISQC-YNEHKIRRSA-N 287.381 0.913 30 40 CCEB N#Cc1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)c1 32815435 IQYUPYPWAHYIGR-JQWIXIFHSA-N 276.317 0.708 30 40 CCEB CCOC(=O)[C@H]1CCCN(S(=O)(=O)CC#N)C1 44509572 NFCDXEFNSVEKAP-VIFPVBQESA-N 260.315 0.115 30 40 CCEB C#CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 7479501 JCDXTDOWAGXVGK-UHFFFAOYSA-N 287.344 0.696 30 40 CCEB CCc1nn(CCN2CCOC2=O)c(=O)c(C#N)c1CC 71893983 QKAGLSGZNBZEDO-UHFFFAOYSA-N 290.323 0.692 30 40 CCEB C=CCN1CCO[C@@H]2CN(C(=O)c3cc[nH]n3)CC[C@@H]2C1 1565546622 AZXUZDUOYKOTIY-TZMCWYRMSA-N 290.367 0.759 30 40 CCEB O=C1NC(=S)NC(=O)C1=NNc1cccc(F)c1 6161182 DZFYLHISZUTITP-UHFFFAOYSA-N 266.257 0.125 30 40 CCEB N#Cc1nccnc1N1CCC(N2CC[C@@H](O)C2)CC1 596537913 JUDXEDKNFRBIIZ-GFCCVEGCSA-N 273.340 0.384 30 40 CCEB COC(=O)C(=NNc1ccc(F)cc1)C(=O)OC 105252195 BQHBOYPUFWONFG-UHFFFAOYSA-N 254.217 0.940 30 40 CCEB CC(C)N(CC(N)=O)CC(=O)NC1(C#N)CCCCCC1 42754378 GOHUGHNAFIJPNW-UHFFFAOYSA-N 294.399 0.915 30 40 CCEB C#CCNC(=O)CN1C(=O)CCOc2ccccc21 12900570 JPHTYYWWFOOKOG-UHFFFAOYSA-N 258.277 0.552 30 40 CCEB COCCN(CCC#N)S(=O)(=O)N1CCC[C@@H](C)C1 71230232 YDOAGZZGYMXTGN-GFCCVEGCSA-N 289.401 0.825 30 40 CCEB N#C[C@@H]1COCCN1C(=O)c1ccc2c(c1)CCO2 96449683 RDRRJTFRXAEXDM-GFCCVEGCSA-N 258.277 0.986 30 40 CCEB C[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCN1 88059730 UCOGAJMXDLLWBU-NSHDSACASA-N 279.365 0.682 30 40 CCEB CCOc1cccc(Cn2c(=O)c(C#N)cn(C)c2=O)n1 96501837 QCZXJKRNWYWRAQ-UHFFFAOYSA-N 286.291 0.261 30 40 CCEB CS(=O)(=O)NCC1CCN(c2ncccc2C#N)CC1 70922293 HJHZZISODGTZMN-UHFFFAOYSA-N 294.380 0.719 30 40 CCEB COc1cc(/C=N/Nc2nncn2N)ccc1OC(C)=O 12489419 LCCDLBHSVBLPNX-MKMNVTDBSA-N 290.283 0.372 30 40 CCEB CN(C(=O)[C@H]1CCCO1)C1CN(c2nccnc2C#N)C1 1776007992 QWZKQCXHRPRWCU-GFCCVEGCSA-N 287.323 0.174 30 40 CCEB N#Cc1ccnc(N2CCN([C@H]3CCOC3=O)CC2)c1 29447387 QLZGPWNUCNFTLO-LBPRGKRZSA-N 272.308 0.391 30 40 CCEB O=C1CC(C(=O)ON2C(=O)c3ccccc3C2=O)C1 2171432758 MPUNNYUOBHDTKE-UHFFFAOYSA-N 259.217 0.720 30 40 CCEB COc1cccc(C(=O)[C@H]2[C@H](C#N)[C@@]2(C#N)C(N)=O)c1OC 35327079 IYRFCGPNNVAWLB-ZVWUFJHRSA-N 299.286 0.651 30 40 CCEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)O 21501713 USRSVPGHBMPFNV-SSDOTTSWSA-N 254.267 0.310 30 40 CCEB COc1ccc(/C=N/c2c[nH]c(=O)[nH]c2=O)cc1OC 528228 KOJPQTZCIHCKSI-MKMNVTDBSA-N 275.264 0.831 30 40 CCEB CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1C 101319040 AHNIZUSHFVCXAR-WKXNROIISA-N 290.410 0.759 30 40 CCEB N#Cc1cnn(-c2ccc(S(=O)(=O)O)cc2)c1N 3359232 JGDPCQJDNDPCBW-UHFFFAOYSA-N 264.266 0.573 30 40 CCEB Cn1c(=C(C#N)C#N)s/c(=C\c2ccccc2)c1=O 96840153 ZXSPTBLVVXOLEQ-GHXNOFRVSA-N 267.313 0.473 30 40 CCEB C=CCNC(=O)[C@H](C)N[C@@H]1CCN(C(C)=O)C[C@H]1CC 89948651 IAMCOEVOZKNELK-IACUBPJLSA-N 281.400 0.914 30 40 CCEB Cc1ccc(-n2nnnc2C/C=N/NC(N)=S)cc1 5617978 ITBLSHZCIJSZFX-NTUHNPAUSA-N 275.341 0.332 30 40 CCEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218067874 OPCTZNQDGWAFJW-IJLUTSLNSA-N 266.322 0.427 30 40 CCEB N#Cc1ccc(C(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)cc1 85469320 YQQCZWZNNOASCN-RWMBFGLXSA-N 260.293 0.420 30 40 CCEB C=CCO[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)CCN2C1 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4809343 QLKHLTAVJBJTNQ-BFVZDQMLSA-N 283.324 0.382 30 40 CCEB Cn1cc(/C=N/Nc2ccc(F)cc2F)c(=O)n(C)c1=O 10025231 WDAKPUMPFKWREG-OMCISZLKSA-N 294.261 0.808 30 40 CCEB COc1cc(C#N)ccc1OCC(=O)N(C)CC#N 69417431 CAGXNSGWULHYND-UHFFFAOYSA-N 259.265 0.928 30 40 CCEB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]2C(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2[C@H]2O[C@H]12)[C@H]1O[C@H]31 103542199 SCPCCJJYFRQQTF-UADHXCGESA-N 272.300 0.437 30 40 CCEB CN(CC#N)S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1 96502818 KOPHCSSWZVSVPO-UHFFFAOYSA-N 273.245 0.878 30 40 CCEB O=C(NO)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 5729284 NXVWNFGCZPKSAC-UHFFFAOYSA-N 259.605 0.692 30 40 CCEB CC(CO)(CO)/N=C/c1cc([N+](=O)[O-])ccc1O 17426933 ALSPNGZDNNZKLM-LFYBBSHMSA-N 254.242 0.463 30 40 CCEB C=C1C(=O)O[C@@H]2[C@@H]3C(CO)=CC(=O)C3=C(C)C[C@@H](O)[C@@H]12 101084387 VJQAFLAZRVKAKM-JXJLXUTGSA-N 276.288 0.283 30 40 CCEB endogenous,in-man CN(C)CCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21 118758 IYCRNLXXNUYHHM-UHFFFAOYSA-N 280.295 0.190 30 40 CCEB C=C(C)Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C 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30 40 CCEB C=C(C)CN(CC)CC(=O)N[C@H]1CCCCNC1=O 46055686 VHORYJUDWJVUOW-LBPRGKRZSA-N 267.373 0.669 30 40 CCEB Cc1ccc2nc3c(cc(C#N)c(=N)n3C)c(=O)n2c1 102150672 HPGSTABKNIIKOQ-UHFFFAOYSA-N 265.276 0.846 30 40 CCEB CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218401795 VQJTXYYQFYIDSA-FRRDWIJNSA-N 264.350 0.980 30 40 CCEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCOCC1 225859270 YHBFDDWNEDHGCI-UHFFFAOYSA-N 290.367 0.999 30 40 CCEB O=[N+]([O-])c1ccccc1/C=N/N[C@H]1CCS(=O)(=O)C1 5897835 CQKZYDOHYRTXRI-QVIVLVACSA-N 283.309 0.705 30 40 CCEB COc1cc(C=Nn2nnnc2N)cc([N+](=O)[O-])c1OC 16195306 WGZFVQDEKBKNNK-UHFFFAOYSA-N 293.243 0.063 30 40 CCEB C#CCNC(=O)[C@H]1CC(=O)N(Cc2cccs2)C1 1142361047 IIYFODHZJOWHLG-JTQLQIEISA-N 262.334 0.846 30 40 CCEB COc1ccc(/C=N/Nc2nnc(C)n2N)cc1OC 3909425 CEGOAIAVPHWYFD-VGOFMYFVSA-N 276.300 0.764 30 40 CCEB N#CCN1CCN(S(=O)(=O)c2ccccc2F)CC1 23996000 NEFNKDNOPWDRGK-UHFFFAOYSA-N 283.328 0.656 30 40 CCEB CS(=O)(=O)c1ccc(C(=O)Cn2cnc(C#N)n2)cc1 12989413 RZZRPMHTQSJXLQ-UHFFFAOYSA-N 290.304 0.436 30 40 CCEB Cn1c(=O)c2c(nc(Cl)n2CCCC#N)n(C)c1=O 18265133 WFYOPYRXNCWCIY-UHFFFAOYSA-N 281.703 0.391 30 40 CCEB COC[C@@](C)(O)CNC(=O)C(=O)Nc1ccccc1C#N 70643970 CCNVQPBBMQQKHB-AWEZNQCLSA-N 291.307 0.010 30 40 CCEB CCOC(=O)C[C@@H](C)[C@@](CS)(NC(C)=O)C(=O)O 1569992536 CBZIEJWKCASHML-RDDDGLTNSA-N 277.342 0.465 30 40 CCEB COc1cc(O)c(/C=N/NC(N)=S)c(OC)c1 6453547 JIGBFXJUFFHHGS-LFYBBSHMSA-N 255.299 0.577 30 40 CCEB CC(C)(C)OC(=O)N[C@H](C=O)C[C@@H]1CCNC1=O 238087212 DKOFIBMWVQNGKI-IUCAKERBSA-N 256.302 0.605 30 40 CCEB N#Cc1cccc(C(=O)N2CC(N3C(=O)[C@H]4C[C@@H]4C3=O)C2)c1 585386718 HZHDVTKZUQYMAQ-STQMWFEESA-N 295.298 0.388 30 40 CCEB C[C@@]12C(C#N)(C#N)[C@@]1(C#N)C(=O)N[C@]2(N)c1ccccc1 100240558 FWNQIUNNVNZYJN-VHDGCEQUSA-N 277.287 0.491 30 40 CCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H]1CCCNC1=O 58341509 FATVQRVJIHLQAN-GXFFZTMASA-N 287.319 0.720 30 40 CCEB C#CCNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 96419230 NXDXVQYZIBYATB-UHFFFAOYSA-N 287.287 0.975 30 40 CCEB N#CCNC(=O)CNC(=O)c1ccc(Br)cc1 97163083 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BHIJCIVBORJUAM-UHFFFAOYSA-N 272.253 0.696 30 40 CCEB C[C@@H]1CNCCN1S(=O)(=O)Cc1cccc(C#N)c1 54371580 LSQMWYDQUSRGPB-LLVKDONJSA-N 279.365 0.682 30 40 CCEB N#Cc1cccc(CS(=O)(=O)NCC(=O)O)c1 37461772 UIQJTDHCLLOOFQ-UHFFFAOYSA-N 254.267 0.062 30 40 CCEB in-vitro CN(C(=O)[C@@H]1CCCO1)C1CN(c2nccnc2C#N)C1 1776007993 QWZKQCXHRPRWCU-LBPRGKRZSA-N 287.323 0.174 30 40 CCEB O=C1C[C@H](C(=O)O)SC(NN=C2CCCC2)=N1 167976 OEQYDNYIJXKFMR-SSDOTTSWSA-N 255.299 0.979 30 40 CCEB N#Cc1cccnc1NCCNC(=O)Nc1cn[nH]c1 47114641 POYWIXNVHJUEGD-UHFFFAOYSA-N 271.284 0.910 30 40 CCEB O=C(O)CC[C@H](NOC(=O)COc1ccccc1)C(=O)O 24980027 HZJHIWLUMRVYDG-JTQLQIEISA-N 297.263 0.431 30 40 CCEB C=CCNC(=O)CCc1c(C)nc2ncnn2c1C 8276874 DHXZIRCOFGESNB-UHFFFAOYSA-N 259.313 0.976 30 40 CCEB CCc1nc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)n[nH]1 97098686 RUJNJOVKXQUDJV-UHFFFAOYSA-N 274.240 0.357 30 40 CCEB C#CCOc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1 409376847 DIXAZXSHOCHSJU-GFCCVEGCSA-N 268.276 0.875 30 40 CCEB C=CCn1c(CCN2CCN(C)CC2)n[nH]c1=S 41689984 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O=c1[nH]c(NCCO)c(/N=C/c2ccccc2)c(=O)[nH]1 100567514 TWQUIEJTYVASMO-OVCLIPMQSA-N 274.280 0.218 30 40 CCEB N#Cc1c(Br)cccc1S(N)(=O)=O 161746110 HGUGCWPJQJCURK-UHFFFAOYSA-N 261.100 0.968 30 40 CCEB CN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)(C)C 3871093 YVFSEWDHZYWBNR-UHFFFAOYSA-N 299.766 0.361 30 40 CCEB O=C1NC(=S)NC(=O)C1=NNc1ccccc1F 110403352 SJNLTUHHPFMOMB-UHFFFAOYSA-N 266.257 0.125 30 40 CCEB N#Cc1ncn(CC(=O)NC(=O)c2ccccc2)n1 14143505 CDBNGZLCXSTWMQ-UHFFFAOYSA-N 255.237 0.106 30 40 CCEB Cn1cc(C#N)cc1C(=O)N1CC(=O)N[C@H]2CCCC[C@H]21 95412491 AEXOKIYWJNUAPV-NWDGAFQWSA-N 286.335 0.780 30 40 CCEB COCCN1CCC[C@@H]1C/N=C(/N)N1CCSCC1 252508864 XWCXVTQTODCRJE-GFCCVEGCSA-N 286.445 0.461 30 40 CCEB C=C1C(=O)O[C@H]2[C@H]1CC[C@H]1CO[C@@H]3CC(=O)[C@@]2(C)[C@]13O 1720972 FMMLMVQJDDLENY-ACKCYVIXSA-N 278.304 0.603 30 40 CCEB CC1=C[C@H]2NC(=O)[C@H](C)[C@H]1C(C#N)(C#N)C2(C#N)C#N 101042216 MXFZSVGGCKFIHX-MXWKQRLJSA-N 265.276 0.764 30 40 CCEB C#CCNC(=O)CN1CCC[C@@H]1C(=O)Nc1ccccc1 26931041 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C#CCNC(=O)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1 97081702 IIPIFZDBVRWUNE-GFCCVEGCSA-N 273.248 0.837 30 40 CCEB CCc1n[nH]c(=N/N=C/c2cc(OC)ccc2OC)n1N 408973996 UBFPELPGIHPYSI-OVCLIPMQSA-N 290.327 0.439 30 40 CCEB C[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H](O)[C@@H]1O 5572865 ULUGVKRCRLDUQY-WOJVDSEISA-N 260.245 0.460 30 40 CCEB Cc1cccn2c(=O)c(/C=N/O)c(NCCO)nc12 100676414 GJCDLZOFEXBZSH-VGOFMYFVSA-N 262.269 0.215 30 40 CCEB Cc1ccc(S(=O)(=O)NCC(=O)OCC#N)cc1 3340412 QCVPCULZDNMCCW-UHFFFAOYSA-N 268.294 0.340 30 40 CCEB Cc1cc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)no1 225800471 GTLAOURFWHWXNC-JTQLQIEISA-N 299.290 0.938 30 40 CCEB Cc1cc(=NN=C2C=CC(=NNC(=N)N)C=C2)cc(C)n1C 255190375 WWYPRAYRKCTTDG-UHFFFAOYSA-N 297.366 0.864 30 40 CCEB Cc1ccc(=O)n(CC2CN(c3ccc(C#N)cn3)C2)n1 585603445 VFJUILPFCPFEQR-UHFFFAOYSA-N 281.319 0.955 30 40 CCEB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC#N)C1=O 3341739 ZSGDULYQNMWWLM-CQSZACIVSA-N 287.275 0.748 30 40 CCEB COc1ccc(/C=N/NC(N)=S)cc1OCC#N 4118882 BVIJSPPWJVGWCD-VGOFMYFVSA-N 264.310 0.765 30 40 CCEB N#CCNC(=O)CSc1nnc(NC2CC2)s1 65501594 HXFMFDSQUZAEOI-UHFFFAOYSA-N 269.355 0.844 30 40 CCEB COC(=O)c1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1 7994950 OJAGEEJLLBJOPB-VGOFMYFVSA-N 287.279 0.706 30 40 CCEB COC(CN/C(N)=N/c1nc(C)cc(C)n1)OC 19989028 FUHPHUAGRYTBHS-UHFFFAOYSA-N 253.306 0.248 30 40 CCEB CCc1nc(C#N)cc(=NC[C@@H]2CC(=O)N[C@@H](C)C2)[nH]1 585140556 GWQFWMPWXMZDFC-UWVGGRQHSA-N 273.340 0.659 30 40 CCEB C=CCN(CC(=O)N1CCN(C)CC1)CC1CC1 96490274 KAXVPLGHCNUMNF-UHFFFAOYSA-N 251.374 0.658 30 40 CCEB O=[N+]([O-])c1ccc(/C=N/N[C@@H]2CCS(=O)(=O)C2)cc1 3226380 GYZIQKZJFDKDLU-CEXMDJMXSA-N 283.309 0.705 30 40 CCEB C=CCNC(=S)N(C)[C@@]1(C)CCS(=O)(=O)C1 5677040 AGQLEYPCSSNPLH-JTQLQIEISA-N 262.400 0.556 30 40 CCEB N=C1Cc2ncnn2C(N/N=C/c2cccc(F)c2)=NN1 3772475 DMDURWDOGDMEQC-OMCISZLKSA-N 286.274 0.283 30 40 CCEB C=CCNC(=O)c1nn(-c2ccc(F)cc2)nc1CO 20869358 NKOXXOHIWWAZDL-UHFFFAOYSA-N 276.271 0.815 30 40 CCEB C(\Cc1ccc2c(c1)OCO2)=N/N=C1NCCCN1 6513363 HBCPONUTWFCOKU-FRKPEAEDSA-N 260.297 0.883 30 40 CCEB Cn1cc([C@]2(C)CN(c3nccnc3C#N)CCO2)cn1 89919569 GUVQYBVQKKLJSN-AWEZNQCLSA-N 284.323 0.834 30 40 CCEB CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CC 101315035 DBLGZRRSFRHEBQ-XHPTYIOXSA-N 276.383 0.513 30 40 CCEB CC[C@H](CO)N1CCN(c2nccnc2C#N)CC1 78523574 USBGQVFKWJWNLZ-LLVKDONJSA-N 261.329 0.241 30 40 CCEB CS(=O)(=O)c1ncc(Br)c(C#N)n1 26441024 MMFDKYSVUXQWJB-UHFFFAOYSA-N 262.088 0.514 30 40 CCEB COc1cc(C#N)c(N2C(=O)CNC2=S)cc1OC 6180622 KXADPBLNEZJWHX-UHFFFAOYSA-N 277.305 0.797 30 40 CCEB C=CCN1C(=O)C(=O)N(CC(=O)NC2CCCCC2)C1=O 65551884 KCPIPFQJPJJJGX-UHFFFAOYSA-N 293.323 0.412 30 40 CCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1cccc(N)c1 96524685 SWODANYECINIKA-GYXQTMOZSA-N 272.326 0.243 30 40 CCEB COCCN1CCN(Cc2ccc(C#N)o2)CC1=O 97235572 XDBMWZCEJJOQOM-UHFFFAOYSA-N 263.297 0.442 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C#N 242495176 FXYZWHCEHIHHQP-IJLUTSLNSA-N 268.313 0.947 30 40 CCEB O=C(ON1C(=O)CCC1=O)c1n[nH]c2ccccc12 100026250 LIKHVSZBFUILBN-UHFFFAOYSA-N 259.221 0.784 30 40 CCEB in-vitro N#Cc1cccc(N2CCO[C@H](C(=O)NC3CC3)C2)n1 1889070508 RJGRRZIADMVUKZ-LBPRGKRZSA-N 272.308 0.437 30 40 CCEB C=CCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 327188 BCLKGOYOAACQTN-ZETCQYMHSA-N 296.352 0.082 30 40 CCEB C=CCN/C(=N/C)N[C@H]1CCN(CC(F)(F)F)C1 78751992 IMOIGFNWIHSUEL-VIFPVBQESA-N 264.295 0.974 30 40 CCEB Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCO 18085865 CKOWMEAETANXEU-RIYZIHGNSA-N 290.279 0.793 30 40 CCEB OCCN1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 100971166 ZFIBVWVOPMQOBT-SRLDTDKHSA-N 253.346 0.225 30 40 CCEB O=C1C(O)=C([n+]2ccccc2)C(=O)C(O)=C1[n+]1ccccc1 104352931 MGPTVKSQLCDAGV-UHFFFAOYSA-P 296.282 0.567 30 40 CCEB COCCN1C[C@@H](C(=O)[C@@H](C#N)c2ccccn2)CC1=O 78442069 USBYRBUTTOPIHH-RYUDHWBXSA-N 287.319 0.753 30 40 CCEB C#CCOc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1OC 38187905 MJLYMIRFWOIRKY-LLVKDONJSA-N 298.302 0.883 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C#N 218129520 ANVZSHPVGDUCJG-TUAOUCFPSA-N 280.305 0.147 30 40 CCEB C=CCNC(=O)C(=O)NC[C@](C)(O)Cc1ccsc1 618254732 FJHPSIOOUQLKAB-CYBMUJFWSA-N 282.365 0.460 30 40 CCEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1 106101860 GRDNOAACYFCVIB-UHFFFAOYSA-N 285.321 0.957 30 40 CCEB C=CCNC(=O)CN(C)CC(=O)Nc1ccc(C)cn1 69567307 UHUHNVSECWANTH-UHFFFAOYSA-N 276.340 0.563 30 40 CCEB C#CCNC(=O)CN1CCN(C(=O)C2CCCC2)CC1 44738483 JHPWXJGAWGEURA-UHFFFAOYSA-N 277.368 0.070 30 40 CCEB CC#CCN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 88596171 MXCDSRGZRZYWBO-AWEZNQCLSA-N 263.385 0.638 30 40 CCEB C[C@H](CC[C@@H](C)OS(C)(=O)=O)OS(C)(=O)=O 1608672 JDZNTUQRMDAIRO-HTQZYQBOSA-N 274.360 0.496 30 40 CCEB in-vitro C#Cc1cccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1 44896417 NKKOIJBGWYQFDX-UHFFFAOYSA-N 297.314 0.924 30 40 CCEB CCOC(=O)CNC(=O)CSc1ncccc1C#N 30831815 CPYFBBCELGWZGQ-UHFFFAOYSA-N 279.321 0.725 30 40 CCEB C=CCN1CCOC[C@@]2(C1)CN(CC1CC1)CCO2 96049801 JYEJYLBJQKJQTO-OAHLLOKOSA-N 266.385 0.986 30 40 CCEB O=C(/C=C/c1ccco1)NCC#CCN1CCOCC1 85470571 HMFURXOYQKIMJM-AATRIKPKSA-N 274.320 0.745 30 40 CCEB O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NC1CC1 12786661 AWBDAXCTOPAODE-ZJUUUORDSA-N 297.380 0.422 30 40 CCEB COCC(=O)NCCNc1cccc(F)c1C#N 49217324 GBHWQSVXSWALKE-UHFFFAOYSA-N 251.261 0.872 30 40 CCEB CC(C)Cc1cc(C(=O)n2ncc(C#N)c2N)[nH]n1 84575095 LOUFHTZJWHNRDD-UHFFFAOYSA-N 258.285 0.947 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 218139693 GZPACQYEYJNFNW-JFUSQASVSA-N 268.290 0.741 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(C#N)C=O 218127893 HCYMMUZPNHACNH-UPJWGTAASA-N 293.300 0.635 30 40 CCEB COCC1(C#N)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 217452701 AHCDMLBZUCATTL-DHLNJSKSSA-N 255.339 0.843 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCC2(CC1)OCCO2 44648914 ZICBFXWTDSQXSY-NSHDSACASA-N 254.330 0.516 30 40 CCEB CS(=O)(=O)c1ccc(/C=N/NC(N)=S)cc1 5640946 WJYQUHHWXXMQPO-IZZDOVSWSA-N 257.340 0.257 30 40 CCEB in-vitro O=C1NC(=O)C(/C=N\CCc2c[nH]c3ccccc23)C(=O)N1 12284984 RTIOTWQCFCOWOO-PXNMLYILSA-N 298.302 0.763 30 40 CCEB CS(=O)(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N 12527284 XKERQRXPAWVQQN-UHFFFAOYSA-N 284.297 0.428 30 40 CCEB CC[C@]1(C)[C@H](O)C(=O)C2=C([C@H]1O)[C@H](O)O[C@H](C)[C@H]2C 2332242379 LNDSBGGSFFBFBH-GQQAQRABSA-N 270.325 0.377 30 40 CCEB CN(C)c1ccc([C@H]2NC(=S)N[C@@H](O)[C@H]2C#N)cc1 4761718 LYSPZXGESFJSAS-TUAOUCFPSA-N 276.365 0.730 30 40 CCEB CC[C@@H](C)NC(=O)CSc1ncc(C#N)c(N)n1 4999209 PYEWGDBKEFNEHV-SSDOTTSWSA-N 265.342 0.937 30 40 CCEB CC(=O)C12[C@@H]3C4C5[C@@H]1[C@H]1O[C@@H]1[C@H]5C2(C(C)=O)[C@H]4[C@H]1O[C@H]31 104290473 TYRMFXIMXWHQHA-WIAASDRHSA-N 272.300 0.437 30 40 CCEB C#CCNC(=O)CN1C(=O)COc2ccc(Cl)cc21 26262323 COXFQTUYEABGDO-UHFFFAOYSA-N 278.695 0.815 30 40 CCEB C=CCNC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21 12606013 RYSRVDOLOPAUEX-UHFFFAOYSA-N 273.292 0.382 30 40 CCEB CC[C@@](C)(O)CNC(=O)C(=O)Nc1sccc1C#N 97164802 LJOHVGAVRNZMFQ-GFCCVEGCSA-N 281.337 0.835 30 40 CCEB CS(=O)(=O)C/C(=N/O)c1ccc([N+](=O)[O-])cc1 96524437 AGRIOIPBHUFORD-KTKRTIGZSA-N 258.255 0.818 30 40 CCEB Cc1nnc(SCc2ccccc2C#N)n(N)c1=O 31346731 DVZRKGVVVMGNDL-UHFFFAOYSA-N 273.321 0.825 30 40 CCEB CCOC(=O)c1cc(N/N=C2/CCCNC2=O)c[nH]1 104092144 RHKZPPJINCIOIN-SXGWCWSVSA-N 264.285 0.869 30 40 CCEB C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCNC(=O)C1 14139756 GYARRKFALPAOCI-LBPRGKRZSA-N 292.383 0.492 30 40 CCEB COCCN1CCCN(c2nccnc2C#N)CC1 80948130 UMEJRUBLLPIMJH-UHFFFAOYSA-N 261.329 0.507 30 40 CCEB C=CCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 89893944 JSHUGBFTGNJJOR-NWDGAFQWSA-N 258.387 0.414 30 40 CCEB CS[C@@H]1C(C(=O)C2CC2)=C(CC(=O)O)C(=O)N1C 62716211 WYVKGFODNXXZFE-GFCCVEGCSA-N 269.322 0.898 30 40 CCEB C[C@H](/C(O)=N/c1ncn[nH]1)n1nnc2ccccc2c1=O 95474146 BVEUQRCDIKXNNV-SSDOTTSWSA-N 285.267 0.759 30 40 CCEB N#Cc1ccc(N2CC[C@@H](N3CCNC(=O)C3)C2=O)cc1 28709625 CZDKZQGQAWWTEZ-CYBMUJFWSA-N 284.319 0.095 30 40 CCEB Cc1ccc(C(=O)C[n+]2ccc(C(=O)NCCO)cc2)cc1 2684706 UHPLQTZIIQPANJ-UHFFFAOYSA-O 299.350 0.888 30 40 CCEB C/C(=N\NC(N)=S)[C@]1(C)C[C@@]2(C[C@@H](C)OC2=O)C(=O)O1 4812346 SXLSDSURZJXFFT-ZQZGUJQGSA-N 299.352 0.223 30 40 CCEB O=C(O)[C@@H](CS)n1ccc2c(cnc3ccnn32)c1=O 40387582 BVXFIKFAIITLOY-SECBINFHSA-N 290.304 0.600 30 40 CCEB C#Cc1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 48476364 ICIFWRSMKPZECR-GFCCVEGCSA-N 278.333 0.977 30 40 CCEB CC(=O)NC[C@H]1CN(c2cccnc2C#N)CCO1 277885847 PZVOUIVNOCWRRS-NSHDSACASA-N 260.297 0.295 30 40 CCEB CC(=O)c1cccc(NC(=O)Cn2cnc(C#N)n2)c1 14142960 GOTAWZJOODLJTE-UHFFFAOYSA-N 269.264 0.991 30 40 CCEB C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=N)N 17211494 NBYWHLCSDACJHM-CHHVJCJISA-N 278.272 0.782 30 40 CCEB CS(=O)(=O)N[C@H]1CCCN(c2ncccc2C#N)C1 42108442 SGUAJLGWQVEDBH-NSHDSACASA-N 280.353 0.471 30 40 CCEB N/C(=N/C[C@H]1CCCO1)NC[C@H](O)COc1ccccc1 58404708 JXWJUJTVOWLYIN-GXTWGEPZSA-N 293.367 0.510 30 40 CCEB Cc1ccc(CNC(=O)C[N+]23CCN(CC2)CC3)cc1 13228438 FOHXSEDLVIFQED-UHFFFAOYSA-O 274.388 0.757 30 40 CCEB C#CCN(CC(=O)NC(=O)NC)C1CCCCC1 49442259 AKMOKYPNJQCCJW-UHFFFAOYSA-N 251.330 0.710 30 40 CCEB CCC(=O)[C@]1(C/C(C)=N/NC(N)=S)C[C@@H](C)OC1=O 5441985 UTRSVPWJBCFRNU-ZSGCUCRKSA-N 285.369 0.887 30 40 CCEB C=C(C)COCCNC(=O)[C@H]1CCCN1C(C)=O 89914049 MBIDDVCLDWZSNO-GFCCVEGCSA-N 254.330 0.706 30 40 CCEB Cn1cnc(C/N=C(/O)N[C@@H]2c3ccccc3C[C@H]2O)n1 329072912 ONPOHBCQSHNXRR-DGCLKSJQSA-N 287.323 0.477 30 40 CCEB C=CCOc1ccccc1C=c1sc2n(c1=O)CCN=2 585680309 IDBDJYQVNMRMSU-UHFFFAOYSA-N 286.356 0.937 30 40 CCEB CCc1nc(C#N)cc(=NC[C@H]2CC(=O)N[C@H](C)C2)[nH]1 585140554 GWQFWMPWXMZDFC-NXEZZACHSA-N 273.340 0.659 30 40 CCEB Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2ccccc2O)n1 16958262 KVRRKFIUABQPRC-JTQLQIEISA-N 271.280 0.965 30 40 CCEB C=CCNC(=O)N(CCN(C)C)C[C@@H]1CCCO1 70012198 CQQZJRSFZFRLNT-LBPRGKRZSA-N 255.362 0.925 30 40 CCEB N#Cc1ncn(CCS(=O)(=O)c2ccccc2)n1 14144541 JNXCDDTYEMKHSA-UHFFFAOYSA-N 262.294 0.624 30 40 CCEB Cc1nn(CC(=O)NCc2ccco2)c(N)c1C#N 84013843 RAWKUKCSFPCAMP-UHFFFAOYSA-N 259.269 0.555 30 40 CCEB C#CCN1CCN(C(=O)Cc2csc(C)n2)CC1 95385762 YKPQTDCURJFIFB-UHFFFAOYSA-N 263.366 0.771 30 40 CCEB COC(=O)CN(CC#N)Cc1nnsc1Cl 78968869 JGZSEGBULRGASL-UHFFFAOYSA-N 260.706 0.690 30 40 CCEB CC(=O)Nc1ccc(/C=N\NC(=N)N[N+](=O)[O-])cc1 33672472 NSFDNBDXPZVQHW-SDQBBNPISA-N 264.245 0.285 30 40 CCEB C[C@@H](CN1C(=O)c2ccccc2C1=O)OS(C)(=O)=O 34349590 GRBOZKZIWQLFTJ-QMMMGPOBSA-N 283.305 0.647 30 40 CCEB C=CCNc1nc(C(=O)O[C@H](C)C(N)=O)cs1 5040264 OVPXEGRNTOCYBR-ZCFIWIBFSA-N 255.299 0.772 30 40 CCEB C=CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2 5153447 IZGIYHSNYDLMGQ-UHFFFAOYSA-N 292.360 0.986 30 40 CCEB C=C(C)Cn1c(NN=C(C)C)nc2c1c(=O)[nH]c(=O)n2C 266883 ANEROJIMSYYREZ-UHFFFAOYSA-N 290.327 0.807 30 40 CCEB CC(C)[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 70039179 ZJQVYZFBPSWCTR-LBPRGKRZSA-N 290.367 0.971 30 40 CCEB N#Cc1ncn(C[C@@H](O)CN2CCc3ccccc3C2)n1 95438898 MFTAPEOSMMOSKG-AWEZNQCLSA-N 283.335 0.569 30 40 CCEB N#Cc1ncn(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)c1C#N 97235239 IFHLMHAHVJCURH-TZMCWYRMSA-N 299.334 0.796 30 40 CCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)c3occc3C)C[C@H]21 96246315 HRCFBVMWEBIFJK-VXGBXAGGSA-N 290.319 0.826 30 40 CCEB C=CCNc1ccc(S(N)(=O)=O)cc1C(=O)O 34937838 LUGHDBZLMCLYDV-UHFFFAOYSA-N 256.283 0.630 30 40 CCEB C[C@@H](O)[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 5357597 BHHRWESKXPARKN-OSAQELSMSA-N 277.320 0.213 30 40 CCEB C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 15508739 IKWPVXRUEBQLHS-UHFFFAOYSA-N 298.364 0.861 30 40 CCEB C=C(C)CNC(=O)N[C@H](CC)C(=O)N1CCOCC1 156268224 CYQDFXAZBHESKD-LLVKDONJSA-N 269.345 0.499 30 40 CCEB CNC(=O)[C@@H](C#N)C(=O)CN1CCCCCCC1=O 102765842 WAFUWSUKCBYLBI-JTQLQIEISA-N 265.313 0.234 30 40 CCEB Oc1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1O 104056948 QYPCLGAFHRNFOV-TVPGTPATSA-N 274.324 0.075 30 40 CCEB C=CCNC(=O)[C@@H](C)N1CCC2(CC1)OCCO2 44648916 ZICBFXWTDSQXSY-LLVKDONJSA-N 254.330 0.516 30 40 CCEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)N1CCNC1=O 12775824 FYICRKNXRFTJOT-VIFPVBQESA-N 289.291 0.886 30 40 CCEB CN1N=C(N)/C(=N/Nc2ccccc2C(=O)O)C1=N 25174862 JMNWMLOZCDEXAE-YBPNIDACSA-N 260.257 0.348 30 40 CCEB C=CCNC(=O)CN(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O 81097752 GCWNJJIEYSBDQX-RYUDHWBXSA-N 288.413 0.576 30 40 CCEB CN1CCO[C@@H](CNCCOc2cccc(C#N)c2)C1 71879296 GWZAAWIPKCNWHM-HNNXBMFYSA-N 275.352 0.857 30 40 CCEB C=CCNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O 222874050 XUIZSIKUWPOPKC-GFCCVEGCSA-N 282.365 0.921 30 40 CCEB C=CCN1CCN(C)C2(CCN([C@H]3CCOC3)CC2)C1=O 96230079 VIYXSKUCEOCYSO-AWEZNQCLSA-N 293.411 0.570 30 40 CCEB C=CCn1nnnc1S[C@H]1CCCCNC1=O 48873705 RIOJGGYDJPCHRR-QMMMGPOBSA-N 253.331 0.620 30 40 CCEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1C(Cl)(Cl)Cl 1573165 CBUSTLICNZOOPH-IMJSIDKUSA-N 280.498 0.909 30 40 CCEB CCC[C@@H]1C[C@@]2(O)C[C@@](C#N)(C(=O)N2)C1(C#N)C#N 102993618 VNMZDLQMJGAUBM-IRUJWGPZSA-N 258.281 0.558 30 40 CCEB N#Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cc1 14482472 AFZVKMIKFUEXSD-UHFFFAOYSA-N 286.335 0.238 30 40 CCEB CN(C)c1ccc(/C=C2/C(=O)NC(=O)N/C2=N\N)cc1 25559203 HSFZBJKESCNCBX-JXMROGBWSA-N 273.296 0.248 30 40 CCEB C#CCN(CC#CC)C(=O)[C@@H]1CSCN1C(=O)CC 72297680 MVEJFGWDAIVWBV-LBPRGKRZSA-N 278.377 0.783 30 40 CCEB O=[S@@]1ON=C([C@@H]2CC[C@@H](C3=NO[S@@](=O)O3)C2)O1 5459091 QAIUAGIROFGDNC-TZOZZKPOSA-N 280.283 0.281 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1 6314915 DNBHPHCMISYTSE-UHFFFAOYSA-N 293.348 0.444 30 40 CCEB C=CCn1c(C)nnc1S[C@H](C)C(=O)NC(=O)NC 6909687 ZCXMQIVOONHOJR-SSDOTTSWSA-N 283.357 0.709 30 40 CCEB N#Cc1ccc(C(=O)N2CCC[C@H](C(N)=O)C2)cc1 19435553 KCEBFWAPVHCATA-LBPRGKRZSA-N 257.293 0.896 30 40 CCEB NC(=O)Cn1cc(/C=N/n2cnnc2)c2ccccc21 33768710 AZFZTTLBMLWDNE-YAXRCOADSA-N 268.280 0.600 30 40 CCEB O=C(NO)c1nc(N2CCOCC2)ncc1Cl 217599007 GMYQWIVRMDSKOH-UHFFFAOYSA-N 258.665 0.086 30 40 CCEB C=CCN1CC[C@H](N(C)Cc2nnc(C)o2)C1=O 558596150 UZEONOCQCFVWBT-JTQLQIEISA-N 250.302 0.597 30 40 CCEB O=[N+]([O-])c1cccc(/C=N/C23CN4CN(CN(C4)C2)C3)c1 19322955 ZSORUQRYIORJOX-PJQLUOCWSA-N 287.323 0.572 30 40 CCEB C=CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1 7571455 DUDCQROXWYVIBC-UHFFFAOYSA-N 299.421 0.527 30 40 CCEB N#Cc1ccc(NC(=O)CNCCN2CCOCC2)cc1 22584084 SPRMRAHIJLWNQD-UHFFFAOYSA-N 288.351 0.419 30 40 CCEB N#Cc1ccncc1N1CCC(N2CCC[C@@H]2C(N)=O)CC1 91671109 TXQGGHZYGBEKFG-CQSZACIVSA-N 299.378 0.872 30 40 CCEB CC1=NOC(=O)/C1=N\Nc1cccc(S(=O)(=O)O)c1 18192385 GPQIENWATCDQOY-XFXZXTDPSA-N 283.265 0.634 30 40 CCEB Cc1ccc(S(=O)(=O)N=C2NCN(C(C)C)CN2)cc1 19326051 OKOZBVDZFRUYAT-UHFFFAOYSA-N 296.396 0.858 30 40 CCEB N#Cc1ccnc(N2CCC[C@@H](NC(=O)C3CC3)C2)n1 1888844521 DEOWSOCXEDCFLI-GFCCVEGCSA-N 271.324 0.843 30 40 CCEB N=C(N)NCCC[C@H](/N=C\c1ccccc1)C(=O)O 104034141 RSOVKJWVIHHGBK-PKSBALPTSA-N 262.313 0.822 30 40 CCEB C[C@@H]1CN(C)CCN1CC(=O)NC1(C#N)CCCC1 89938975 DYCUCERNEGEVKP-GFCCVEGCSA-N 264.373 0.575 30 40 CCEB COc1ccc(N/N=C(/C(N)=O)C(N)=S)cc1 4476674 PMRMZEMUVSLVKG-ZSOIEALJSA-N 252.299 0.235 30 40 CCEB C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccc2c(c1)OCO2 14143771 BXXBDVJPUBESTN-SECBINFHSA-N 299.290 0.756 30 40 CCEB CCOC(=O)c1ccc(N/N=C2/C(=N)N(C)NC2=O)cc1 5958301 MXIZSEYMAHHSHE-OJUWQMMLSA-N 289.295 0.585 30 40 CCEB CCOc1ccc(/C(O)=N/S(=O)(=O)c2nnc[nH]2)cc1 95469284 QTHBVUSZJHYFKJ-UHFFFAOYSA-N 296.308 0.897 30 40 CCEB CN1CCN(c2cc(C(=O)N[C@@H](C#N)C3CC3)ccn2)CC1 95958607 DMPXDXOPDMWYOR-AWEZNQCLSA-N 299.378 0.865 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C(=O)O 218008695 MCQOVSRWDMFUTD-HOSYDEDBSA-N 265.290 0.792 30 40 CCEB CS(=O)(=O)c1cnn(CC#N)c1Br 218306046 PFFYXXCMQRPKBL-UHFFFAOYSA-N 264.104 0.573 30 40 CCEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1cccnc1 95920183 WKLQCFOOYPNVCM-VIFPVBQESA-N 287.275 0.012 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)C#N 252516107 QCSRYZVQAARENN-JHJVBQTASA-N 280.349 0.817 30 40 CCEB N/C(=N/CCc1cn2ccccc2n1)N1CCOCC1 252488761 IYICNRXSRALYAJ-UHFFFAOYSA-N 273.340 0.524 30 40 CCEB CNC(=O)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1OC 5629762 OTVROBYKGDWSAU-MRVPVSSYSA-N 277.280 0.790 30 40 CCEB NC(=O)C/C(N)=N\Nc1ccc(Cl)cc1[N+](=O)[O-] 16385213 WVXPISXXQXMKPD-UHFFFAOYSA-N 271.664 0.808 30 40 CCEB COC(=O)CNC(=O)COC(=O)c1ccc(C#N)cc1 3317255 WZZYHOIRCMZPHW-UHFFFAOYSA-N 276.248 0.004 30 40 CCEB N#C[C@@H]1C(=O)Nc2[nH]c(N)nc(=O)c2[C@@H]1c1ccc(F)cc1 6667772 JXCDVECPYOJMPZ-DTWKUNHWSA-N 299.265 0.715 30 40 CCEB COCCNC(=O)[C@H](C#N)[C@H]1C(=O)N(C)c2ccccc21 101693981 ODNAVQKAJRSKGU-YPMHNXCESA-N 287.319 0.649 30 40 CCEB NC(=S)N/N=C/c1ccc(NCS(=O)(=O)O)cc1 2075048 AWOXGYYSZKLPKY-LFYBBSHMSA-N 288.354 0.111 30 40 CCEB in-vitro NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1CCCO 13284427 ZTJNXHIJPWOQRS-UHFFFAOYSA-N 272.308 0.457 30 40 CCEB O=C(CO[C@H]1C#CCCCCC1)ON1C(=O)CCC1=O 514278355 KSXCIPWSNSHGIM-LLVKDONJSA-N 279.292 0.946 30 40 CCEB in-vitro CC1=NOC(=O)/C1=N/Nc1ccc2[nH]c(=O)[nH]c2c1 102583997 CAQNIVZQQSPSPK-OQLLNIDSSA-N 259.225 0.557 30 40 CCEB N#Cc1cccc(CNCCN2CCCS2(=O)=O)c1 105473573 SZUJFNTWVQSABD-UHFFFAOYSA-N 279.365 0.683 30 40 CCEB N#CCC[C@H](C#N)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O 25246532 DJQDCARXCGKFRK-MRVPVSSYSA-N 289.251 0.299 30 40 CCEB OCC#CC[N+]1(CC#Cc2ccccc2)CCOCC1 2308464 RLSPHTWPHKWUGJ-UHFFFAOYSA-N 270.352 0.881 30 40 CCEB CN1CCCN(C)CCN(CC#N)CCCN(C)CC1 68606310 CKMPWIMUENUTLR-UHFFFAOYSA-N 281.448 0.401 30 40 CCEB C=C(C)CN/C(N)=N/C[C@@H](C)CN1CCCC1=O 75583785 VRBPCJBMGFGPNE-LLVKDONJSA-N 252.362 0.725 30 40 CCEB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225635231 OWCINVDXLUPTIV-XQQFMLRXSA-N 281.333 0.708 30 40 CCEB CC1(C)OB(c2ccc(-n3cnnn3)nc2)OC1(C)C 204672326 DPCOSDKYSMWJHS-UHFFFAOYSA-N 273.105 0.357 30 40 CCEB N#Cc1cc2c(cc1NC(=O)CCn1cnnn1)OCO2 4744180 ACZYOEZQWBSDSL-UHFFFAOYSA-N 286.251 0.302 30 40 CCEB O=C[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 100932228 SNAWOOWLKPWJSJ-QMMMGPOBSA-N 282.708 0.903 30 40 CCEB COC(=O)CN1CCN(c2ccc(C#N)cn2)CC1 50071662 YSXUBWTWXVFKIK-UHFFFAOYSA-N 260.297 0.248 30 40 CCEB O=C(COc1ccccc1)NC/C(O)=N/c1ncn[nH]1 23141443 QPTWKVIMUUANKP-UHFFFAOYSA-N 275.268 0.588 30 40 CCEB C=C(C(=O)OC)[C@](O)(c1nccn1C)C(F)(F)F 12556604 WRGDGTSOXGJGDW-VIFPVBQESA-N 264.203 0.899 30 40 CCEB C=CCN(CC=C)C(=O)CN1CCC[C@H](CO)C1 47916250 ADVGARRZNCYTSO-ZDUSSCGKSA-N 252.358 0.891 30 40 CCEB N#CCN(CC#N)C(=O)CCn1c(=O)oc2ccccc21 58183713 BPXSQHNBVGLADA-UHFFFAOYSA-N 284.275 0.860 30 40 CCEB CCc1nnc(/N=C(\O)CN2CCC(C(N)=O)CC2)s1 25791278 RFHUMFNOHAQFMR-UHFFFAOYSA-N 297.384 0.886 30 40 CCEB C#CCN1CCC(C(=O)NC[C@@H]2CCN(C3CC3)C2)CC1 71889001 OKVURGIPOKCDSX-AWEZNQCLSA-N 289.423 0.932 30 40 CCEB C#CCNC(=O)Cc1ccc(S(=O)(=O)NCC)cc1 97115889 FFUCFWNLOMOSEE-UHFFFAOYSA-N 280.349 0.277 30 40 CCEB C=CCn1c(=O)c2ccccc2n(CC(=O)O)c1=O 35405365 HLKCXBMBAINYMW-UHFFFAOYSA-N 260.249 0.434 30 40 CCEB N#CCn1cc(Cn2nnc(-c3ccccc3)n2)nn1 222022360 GRBTZURKMARIBS-UHFFFAOYSA-N 266.268 0.503 30 40 CCEB C[C@](O)(CNc1ncc(C#N)cc1Cl)C(=O)O 263547482 IBUFIURKISTMMT-JTQLQIEISA-N 255.661 0.854 30 40 CCEB COCCN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 26891341 FTLGYRDRYHMDNY-AWEZNQCLSA-N 273.292 0.972 30 40 CCEB CN1[C@@H]2C(=O)C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 103060807 RWCGNTKHOIIGNF-RUZUBIRVSA-N 282.299 0.614 30 40 CCEB CC(=O)c1ccc(Oc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 54357833 BGLXLZVHQCJQNL-UHFFFAOYSA-N 299.286 0.951 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CCNCC2)c1 21507033 TUDAQYGVCPYVGY-UHFFFAOYSA-N 251.311 0.152 30 40 CCEB CN(C)C(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1 198476172 JZLIBMJAXDJTTD-UHFFFAOYSA-N 265.122 0.712 30 40 CCEB O=C(NCC#Cc1ccccc1)N1CCS(=O)(=O)CC1 69816980 BQIRPOZXYWQNCB-UHFFFAOYSA-N 292.360 0.478 30 40 CCEB C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@@H](O)[C@@H]2C 31159588 XJAZBGUDRZAOHM-QMGNLALYSA-N 264.321 0.738 30 40 CCEB biogenic,in-vitro CCc1cnc2c(c1OC)c(=O)n(CC#N)c(=O)n2C 9648966 BXWAWLBSLIHHPX-UHFFFAOYSA-N 274.280 0.190 30 40 CCEB C#CCNC(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C 69845264 ACOMSIJOAJTMLL-QWRGUYRKSA-N 251.330 0.708 30 40 CCEB N#CCC[C@@H](C#N)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O 25246528 DJQDCARXCGKFRK-QMMMGPOBSA-N 289.251 0.299 30 40 CCEB Cn1c(NCCc2ccccn2)c(C#N)c(=O)n(C)c1=O 9338740 FWJOCUISXCVDGL-UHFFFAOYSA-N 285.307 0.005 30 40 CCEB C[C@@H](Cn1cccn1)N[C@@H](C)C(=O)N(C)CCC#N 71879141 HGDZWQMSEYTFTP-RYUDHWBXSA-N 263.345 0.622 30 40 CCEB CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 225455388 ZHZZKRDEPZMPLJ-ZJWJCFAPSA-N 278.304 0.363 30 40 CCEB biogenic,in-vitro C#CCNC(=O)CN1C[C@@H](C(=O)NCCCC)CC[C@@H]1C 58196448 QABVMZUQTQJJAK-KBPBESRZSA-N 293.411 0.753 30 40 CCEB Cn1c(N)c(/N=C/[C@@H]2CC=CCC2)c(=O)n(C)c1=O 17420225 ZRHMIAGBVPXRHL-KOLYXTFFSA-N 262.313 0.725 30 40 CCEB CN(CCS(=O)(=O)O)/N=C/c1ccc2c(c1)OCO2 1734464 KUKAPHJFEKZYIV-KPKJPENVSA-N 286.309 0.569 30 40 CCEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)C3(F)CC3)CCN2C1 1565549597 VDCUWXBVOYQRMB-VXGBXAGGSA-N 268.332 0.976 30 40 CCEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCO1 10681741 FCJUXXXPEXMBEA-JTQLQIEISA-N 266.322 0.968 30 40 CCEB C=CCNC(=O)NC(=O)CSc1nnc(N)s1 3513210 CALMZJCSQJBGIV-UHFFFAOYSA-N 273.343 0.224 30 40 CCEB C=CCN(Cc1cn(C)nc1C)[C@@H]1CCS(=O)(=O)C1 92360991 QXJOTMQRJAHIRK-CYBMUJFWSA-N 283.397 0.904 30 40 CCEB C=CCNC(=O)N(C)CCCc1n[nH]c(N)c1C#N 95461052 VNLFAYKLVNXKBM-UHFFFAOYSA-N 262.317 0.624 30 40 CCEB N#C[C@H]1COCCN1C(=O)COCC(F)(F)F 78997625 YEJQIXMNQSYVIF-ZETCQYMHSA-N 252.192 0.316 30 40 CCEB N#Cc1ccc(C(F)(F)F)nc1NCc1n[nH]c(=O)[nH]1 75109966 RQLDQNYGCSZUMV-UHFFFAOYSA-N 284.201 0.996 30 40 CCEB N#Cc1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c1 32815438 IQYUPYPWAHYIGR-CMPLNLGQSA-N 276.317 0.708 30 40 CCEB N/C(=N/C1CC1)NC[C@@H](O)COc1ccc2c(c1)OCO2 69703827 JKRFNTBKDHEYGE-SNVBAGLBSA-N 293.323 0.222 30 40 CCEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1F 12997585 HKJXODOYNLXZLB-UHFFFAOYSA-N 259.258 0.988 30 40 CCEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/n1c(=O)[nH][nH]c1=O)C2 100350153 MYCBONMUZGRJKP-HODFPZJQSA-N 250.302 0.915 30 40 CCEB CCOC(=O)/C(=C(/N)NC(=O)c1ccccc1)[N+](=O)[O-] 12412133 IAZDSUQEXLMBTA-MDZDMXLPSA-N 279.252 0.384 30 40 CCEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(O)c(O)c2O)n1 12555281 IXRGWWQNQYAZHN-WLRTZDKTSA-N 276.252 0.641 30 40 CCEB C=CCN1C(=O)/C(=C\NN2CCCCC2)C(=O)N=C1S 6780769 BGCBNNGUNDSLOZ-KTKRTIGZSA-N 294.380 0.701 30 40 CCEB C#CCNC(=O)c1ccc(=O)n(Cc2cnc(C)cn2)c1 95960584 ZXWXEISDLMMNAR-UHFFFAOYSA-N 282.303 0.358 30 40 CCEB N#Cc1nccnc1N1CCO[C@H](C(=O)N2CCCC2)C1 1889101129 VRAVCYKJLDCSOS-LBPRGKRZSA-N 287.323 0.176 30 40 CCEB N[C@@H]1CO[S@@](=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 55425337 YVIPBFMAZYCJJP-MHIIWPAESA-N 258.255 0.589 30 40 CCEB CN(C)/C(=N\OC(=O)c1ccccc1)c1nonc1N 2067666 HAQPCCJRYUHQFI-WJDWOHSUSA-N 275.268 0.732 30 40 CCEB O=S1(=O)C[C@H]2NC(=S)N(/N=C\c3ccccc3)[C@H]2C1 4898105 PYMQQTVGIQNJCF-RDKZWCBSSA-N 295.389 0.376 30 40 CCEB CNC(=O)c1cccc(Nc2nc(O)nc(O)c2C#N)c1 46088736 DDXKJYKMVXEWKI-UHFFFAOYSA-N 285.263 0.863 30 40 CCEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225635259 OWCINVDXLUPTIV-AGIUHOORSA-N 281.333 0.708 30 40 CCEB C#CCN1C(=O)[C@@H](C(=O)OCC)C(=O)c2ccc(C)nc21 604214261 HRPIIEJMEHNFOM-NSHDSACASA-N 286.287 0.732 30 40 CCEB COC(CNC(=O)C(=O)Nc1ccccc1C#N)OC 4583629 ZOHHZFNWJOYPDQ-UHFFFAOYSA-N 277.280 0.232 30 40 CCEB COc1ccc(OC)c(/C=N\N=C(\N)c2nonc2N)c1 8575053 YGPUPIMBYVYNAX-UUASQNMZSA-N 290.283 0.408 30 40 CCEB Cc1ccsc1/C=N\N=C(\N)c1nonc1N 8575499 AEZINFASYIAOSY-QCDXTXTGSA-N 250.287 0.761 30 40 CCEB O=[N+]([O-])C(=C1C=CC(=[N+]([O-])O)C=C1Cl)[N+](=O)[O-] 409416102 SCEREUOUIOTNQC-UHFFFAOYSA-N 261.577 0.784 30 40 CCEB C[C@]12CCCC=C1NC(=O)[C@H](C#N)[C@]2(C#N)C(N)=O 105106595 CAZBIEWUMZDLJN-AQUOVQTQSA-N 258.281 0.325 30 40 CCEB Cc1ccccc1/C=c1\sc(=C(C#N)C#N)n(C)c1=O 10025898 SHBWOHCUDWBFSF-QPEQYQDCSA-N 281.340 0.782 30 40 CCEB 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30 40 CCEB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC#N)n(C)c1 18395769 WCAPRGMFPZRORB-UHFFFAOYSA-N 299.352 0.736 30 40 CCEB C=CC/N=C(/NCCCOC)NC[C@@H]1CCCO1 75127786 ZMCVWQCGCUCTNO-LBPRGKRZSA-N 255.362 0.923 30 40 CCEB CC1(C)OB(c2cnc(-n3cccn3)nc2)OC1(C)C 198019862 FHLZCIMKPGNATH-UHFFFAOYSA-N 272.117 0.962 30 40 CCEB CCNC(=NCc1nnc2ccc(OC)nn12)NCC 252489217 JKZWXYXDUZXQGM-UHFFFAOYSA-N 277.332 0.208 30 40 CCEB O=C1C(I)=C[C@@H]2CO[C@@H]1O2 100020390 DUDHOHCAGVMNQU-AWFVSMACSA-N 252.007 0.630 30 40 CCEB C#C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1COC(C)(C)O1 5120815 OPGOMFIKUOUDTJ-VPOLOUISSA-N 256.298 0.652 30 40 CCEB CN1CN(c2ccc([N+](=O)[O-])cc2)CN/C1=N\[N+](=O)[O-] 17836134 UFHPOHAYAZXMEH-UHFFFAOYSA-N 280.244 0.399 30 40 CCEB Cn1c([N+](=O)[O-])cnc1COS(=O)(=O)c1cccnc1 6184637 FHGPLSAKXDUVNG-UHFFFAOYSA-N 298.280 0.629 30 40 CCEB N#Cc1cccc(CN2CCS(=O)(=O)CC2)c1 36161545 MLFHHICTRUUMAX-UHFFFAOYSA-N 250.323 0.789 30 40 CCEB C[C@H](C(N)=O)N1CCCN(c2ccc(C#N)cc2)CC1 49442819 KVWMGBLLGJEFPW-GFCCVEGCSA-N 272.352 0.944 30 40 CCEB N#Cc1cccc(NC(=O)COC(=O)c2ccc[n+]([O-])c2)c1 6566630 XPIHLFSBJGWUOA-UHFFFAOYSA-N 297.270 0.987 30 40 CCEB CN([C@H]1CCCN(c2nccc(C#N)n2)C1)S(C)(=O)=O 1888844485 YJDWXIYLNPRURX-NSHDSACASA-N 295.368 0.208 30 40 CCEB COc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1 19319365 LFJZGHGLDQVYKH-UHFFFAOYSA-N 289.359 0.387 30 40 CCEB C#CCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1C 40460959 AJEHQCBENXKRKZ-UHFFFAOYSA-N 294.376 0.721 30 40 CCEB C/C(=N/N1CC(=O)NC1=O)c1ccc([N+](=O)[O-])o1 4692622 WMDVXMRMYJMYPC-WZUFQYTHSA-N 252.186 0.464 30 40 CCEB N#CC(C#N)/N=N\c1ccc(S(=O)(=O)NC(=N)N)cc1 104123299 BZAHZLADMVDXME-NXVVXOECSA-N 291.296 0.358 30 40 CCEB N#CCc1c(C#N)c(N)nc(N2CCC[C@H](O)C2)c1C#N 25387040 QDLQQZLBGTXWHQ-VIFPVBQESA-N 282.307 0.434 30 40 CCEB COc1ccccc1-n1nnnc1SCC#CCO 13843987 RTFVFSIZRFEGPN-UHFFFAOYSA-N 276.321 0.759 30 40 CCEB N#CC1(NC(=O)CSc2n[nH]c(N)n2)CCCCC1 6606754 JIWBBNIKQYQDAP-UHFFFAOYSA-N 280.357 0.822 30 40 CCEB CNC(=NC[C@H]1CCCN(c2ncccn2)C1)NC 93882587 RCQUGPJKORSMQF-LLVKDONJSA-N 262.361 0.488 30 40 CCEB C#CCOCCOCCOCCOCCSC(C)=O 575419662 IOVXBDYSVBLUMS-UHFFFAOYSA-N 290.381 0.966 30 40 CCEB C#CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 22761886 LABJPPOVIBKKOL-SNVBAGLBSA-N 260.268 0.928 30 40 CCEB COCCN1CC(=O)N(c2cccc(C#N)c2)C1=O 92495124 IOIGJRNDMQIZLE-UHFFFAOYSA-N 259.265 0.973 30 40 CCEB CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N 4965020 ABASABXDRLGFTD-UHFFFAOYSA-N 263.209 0.968 30 40 CCEB C#CCNC(=O)[C@H](C)Nc1ccn(CC(F)(F)F)n1 97095000 APDGUWXOAWJADE-QMMMGPOBSA-N 274.246 0.995 30 40 CCEB C=CCCO[C@H](C)C(=O)NS(=O)(=O)CCCF 72309919 AXLYKIIYEWACDY-SECBINFHSA-N 267.322 0.773 30 40 CCEB COCC/N=C(/N)NC[C@@H](c1cccs1)N(C)C 58157795 XMHBMAYERSINMB-JTQLQIEISA-N 270.402 0.902 30 40 CCEB COc1ccccc1-n1nc(C#N)c(N2CCOCC2)n1 256045698 AOEIJHLPXXJWKX-UHFFFAOYSA-N 285.307 0.984 30 40 CCEB N#CCCN(CCC#N)C(=O)c1cn2cccnc2n1 58293013 GKDBWUSUHDVMHL-UHFFFAOYSA-N 268.280 0.999 30 40 CCEB O=S1(=O)CC[C@@H](OS(=O)(=O)c2ccccc2)C1 3186771 WPZFWVFNLOFEBA-SECBINFHSA-N 276.335 0.579 30 40 CCEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CC 13725254 XHZIUWLJHLRTEG-NYGGUTHFSA-N 290.410 0.903 30 40 CCEB Cc1cc(CCCOc2ccc(/C(N)=N/O)nn2)on1 26422773 ABBMZBDKLIPSHC-UHFFFAOYSA-N 277.284 0.879 30 40 CCEB Cc1csc(Cn2c(=O)c(C#N)c3n(c2=O)CCC3)n1 95418398 LQKBUGYULLYRRO-UHFFFAOYSA-N 288.332 0.641 30 40 CCEB CC(C)C[C@@H]1C(=O)NCCN1c1cnc(C#N)cn1 195572348 UZNIJLCHDNTEJH-LLVKDONJSA-N 259.313 0.699 30 40 CCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(N)cc1 96524679 WKHMTKXFAYEXMG-GYXQTMOZSA-N 272.326 0.243 30 40 CCEB COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@H]1CCCCC1=O 247830674 LAFDIWSPDLEKEU-BHDSKKPTSA-N 292.291 0.741 30 40 CCEB C=CCN(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1 165200513 PMBLTBNIDPNLOT-UHFFFAOYSA-N 285.321 0.957 30 40 CCEB CC(C)COS(=O)(=O)[C@H]1CCS(=O)(=O)C1 5613885 IAVMRGWQBBFHQE-QMMMGPOBSA-N 256.345 0.176 30 40 CCEB N#Cc1ccnc(N2CC(Oc3ccnc(C(N)=O)c3)C2)c1 1889124895 ISZPQHWBZRBFIF-UHFFFAOYSA-N 295.302 0.715 30 40 CCEB N#C[C@]1(C(N)=O)C(c2ccccc2Cl)[C@]1(C#N)C(N)=O 12375418 CQAZTUMKWQMSMX-CHWSQXEVSA-N 288.694 0.428 30 40 CCEB COc1cc([N+](=O)[O-])cc(/C=N/NS(C)(=O)=O)c1O 2081045 RZAJVHUBQYASPW-BJMVGYQFSA-N 289.269 0.192 30 40 CCEB C=CCNC(=O)NC(=O)CN1CCCC[C@@H]1C1OCCO1 69453018 KKNGXWADICOLQD-LLVKDONJSA-N 297.355 0.226 30 40 CCEB N#CCCN1CCN(c2ccc(C(N)=O)cc2)CC1 71910706 MQTGVRWGDZLSPW-UHFFFAOYSA-N 258.325 0.821 30 40 CCEB O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1CC[C@@H]2C[C@H]2O[C@@H]12 43761924 AWFHSDMHXODJBK-XQHKEYJVSA-N 285.303 0.848 30 40 CCEB CN(C)S(=O)(=O)c1ccc(C#CC(=O)O)cc1 85396949 VSWVUSUOLHODAA-UHFFFAOYSA-N 253.279 0.373 30 40 CCEB CC[C@](NC(=O)c1ccc(C#N)cn1)(C(N)=O)C(C)C 97237905 FFRSLXGJVVYQIK-CQSZACIVSA-N 274.324 0.973 30 40 CCEB N#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 5944739 NJOLBRLAZKILHR-UHFFFAOYSA-N 271.232 0.338 30 40 CCEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1 100828041 XPOSXHVZLOPCNT-NEPJUHHUSA-N 291.351 0.478 30 40 CCEB N#Cc1ccc(OCC(=O)OCC(=O)NC2CC2)cc1 3301998 PSGLROLOPMXOTB-UHFFFAOYSA-N 274.276 0.759 30 40 CCEB CCCCCCCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 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0.656 30 40 CCEB COc1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1O 3947325 IJRAPYFPEJXJOW-AWNIVKPZSA-N 275.268 0.634 30 40 CCEB CCOC(=O)CN/C=C(\C(C)=O)C(=O)Nc1nccs1 100324078 VOPHWTQQXQQGCE-RMKNXTFCSA-N 297.336 0.707 30 40 CCEB COc1cc(C(=O)C[N+](=O)[O-])c(OC)c2c1OCO2 100023624 ARYMXMCYHFKBER-UHFFFAOYSA-N 269.209 0.892 30 40 CCEB C=CCN(CC(=O)O)S(=O)(=O)c1ccccc1OC 92464083 ROKIEBSZSLHTSL-UHFFFAOYSA-N 285.321 0.957 30 40 CCEB CC#CCOC(=O)c1cn(Cc2cccnc2)nn1 91112529 AZYQWTDMPQEDMA-UHFFFAOYSA-N 256.265 0.902 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(C#N)C#N 218127698 LNTDAAKZXLIUEN-NWDGAFQWSA-N 290.300 0.959 30 40 CCEB C#CCN1C(=O)[C@@]2(NC(=O)[C@@H]3CCCCN32)c2ccccc21 78931766 ZUZDDSGTMXNJGJ-WMLDXEAASA-N 295.342 0.804 30 40 CCEB C=CCOCc1nnn2c1CN(Cc1cnn(C)c1)CC2 96084263 RBDJWPXRBBECCD-UHFFFAOYSA-N 288.355 0.730 30 40 CCEB CC/N=C(\NCC)NC[C@@H](C)N1CCN(C)CC1 69656101 QHARYFKIAYJZJA-GFCCVEGCSA-N 255.410 0.197 30 40 CCEB CCN(CC)c1ccc(/C=N/NC(=N)N[N+](=O)[O-])c(O)c1 3118117 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CCN1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 101315042 NIHXQRFRSZXQSB-ZSMNKQAASA-N 290.410 0.759 30 40 CCEB C=CCNc1ncc2c(=O)n(Cc3ccco3)c(=O)[nH]c2n1 101270036 IPDHUGIUTDQBOA-UHFFFAOYSA-N 299.290 0.719 30 40 CCEB Cc1cccc([N+](=O)[O-])c1NN=C1C(=O)NC(=O)NC1=O 6451023 HQXSETNJIADSOB-UHFFFAOYSA-N 291.223 0.037 30 40 CCEB COc1cc(Cl)cc(/C=N/n2nnnc2N)c1O 5512355 OBNGRPJVNWBESS-UUILKARUSA-N 268.664 0.505 30 40 CCEB N#CCCn1nnc(CCN2C(=O)c3ccccc3C2=O)n1 7424029 CPEXFGBYUNVNHL-UHFFFAOYSA-N 296.290 0.425 30 40 CCEB C#CC[C@H](CC)NC(=O)N1CCOC[C@@H]1C[C@H](C)O 253369952 KLOBOQBGQGWPAV-AVGNSLFASA-N 268.357 0.970 30 40 CCEB CN1CCN(CC#CCOC2CCNCC2)CC1 1889035075 QWKHZPQMDGGLTB-UHFFFAOYSA-N 251.374 0.006 30 40 CCEB C[C@@H](C(=O)NC1CC1)N1CCN(CCC#N)CC1 25305795 OINJHQKONUVWPK-NSHDSACASA-N 250.346 0.185 30 40 CCEB N[C+](N)S[C@H]1Sc2ccccc2N(O)C1=O 104876942 BMHOGVOZNNRDAQ-MRVPVSSYSA-O 256.332 0.938 30 40 CCEB CCOC(=O)NC(=O)/C(=C\NN1CCCCC1)C(C)=O 100219593 LHYJXAQGCSRBGA-LUAWRHEFSA-N 283.328 0.723 30 40 CCEB 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283.416 0.720 30 40 CCEB N#Cc1c(-c2ccccc2[N+](=O)[O-])c(C#N)c(=O)n(N)c1N 72334078 KMOUAFJEORRXSV-UHFFFAOYSA-N 296.246 0.463 30 40 CCEB Cn1cc(C#N)c(=O)n(C[C@@H](O)c2ccc(F)cc2)c1=O 40511818 YEHXXKMZKYKAQA-GFCCVEGCSA-N 289.266 0.291 30 40 CCEB COc1ccc(/C=N/N2CC(=O)NC2=O)c(OC)c1 8216483 BUTKEMYAUMJXKC-AWNIVKPZSA-N 263.253 0.590 30 40 CCEB N#Cc1cccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)c1 5962066 BZNGEZQARUDPPO-UHFFFAOYSA-N 297.270 0.987 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)O 218386490 WXBZAFDVUGGXDZ-HOSYDEDBSA-N 283.280 0.931 30 40 CCEB Cn1ccnc1/C=N/CCc1ccc(S(N)(=O)=O)cc1 5387403 FNVLEXRNXNCWFN-XNTDXEJSSA-N 292.364 0.729 30 40 CCEB C[C@@]12CCC/C(=N/N=C(/N)S)[C@@H]1C(=O)NC(=O)C2 6442303 WUDQGVWZYNQDIO-MSLQNXCRSA-N 268.342 0.440 30 40 CCEB CC12C3(c4ccccc4)NC(=O)[C@@]1(C#N)[C@]2(C#N)C(=O)N3 100242480 BPOGVPGFMYRWLV-PIOWNMBXSA-N 278.271 0.139 30 40 CCEB NC(=S)N/N=C(/C(=O)c1ccccn1)c1ccccn1 100112251 ROYMGMZWTFFYMS-GZTJUZNOSA-N 285.332 0.897 30 40 CCEB N/C(=N\N=C\c1cc(Cl)ccc1O)c1nonc1N 8658973 MLWKVHXKTLHYCA-LNKIKWGQSA-N 280.675 0.750 30 40 CCEB Cc1cc(NC(=O)Cn2ccc(C)c(C#N)c2=O)n(C)n1 97114910 KUOBSTRACYOZLP-UHFFFAOYSA-N 285.307 0.709 30 40 CCEB N#Cc1ccc(OCC[C@H]2CO[C@H]3CNC[C@@H]23)nc1 306131201 JYMYLHSCZLNEIG-AVGNSLFASA-N 259.309 0.957 30 40 CCEB N=C(N/N=C/c1cc2c(cc1Cl)OCO2)N[N+](=O)[O-] 408729483 GDRUXPKGTOVFMI-KGVSQERTSA-N 285.647 0.708 30 40 CCEB CCS(=O)(=O)[C@H]1C[C@]1(C=O)NC(=O)OC(C)(C)C 217971957 JEHGWCHNVRIUBV-GZMMTYOYSA-N 277.342 0.656 30 40 CCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)Cn2cccc2)C1 225801553 POLWVNRGMPTBNH-LBPRGKRZSA-N 297.318 0.830 30 40 CCEB COCC(=O)/C=C1/N=C(N)N=C(Nc2ccc(C)cc2)N1 96319845 FPNAAMIVJOTZFO-GHXNOFRVSA-N 287.323 0.738 30 40 CCEB COc1cccc(/C=N/c2cnn(C)c2C(N)=O)c1O 15007648 MVVLMULLAIEERN-GIDUJCDVSA-N 274.280 0.984 30 40 CCEB C=CC[S@](=O)C[C@H](NC(=O)c1ccccc1)C(=O)O 4806146 DKTZUCJDNWYWOF-JEOXALJRSA-N 281.333 0.804 30 40 CCEB C=CCN1/C(=N\C(=O)CC)S[C@@H]2CS(=O)(=O)C[C@H]21 101224924 SKBULNHCEGPGGB-ZSMNKQAASA-N 288.394 0.679 30 40 CCEB Cc1nnc2n1CCN(CC(=O)NC1(C#N)CCCC1)C2 69529249 AZMQIQHJAGZSSK-UHFFFAOYSA-N 288.355 0.355 30 40 CCEB C[C@H]1CCCCN1C(=O)CC/N=C(/N)NC1CC1 96465757 CGFFGQXDXZHUDS-JTQLQIEISA-N 252.362 0.844 30 40 CCEB Cc1cccc(S(=O)(=O)N(C)[C@H](C)CN)c1C#N 195555246 OGYGQPQACGGUBV-SNVBAGLBSA-N 267.354 0.834 30 40 CCEB C=CCNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 3058066 JYFXXDSJANJIHB-UHFFFAOYSA-N 292.335 0.665 30 40 CCEB C=CCN1C(=O)C(=O)N(CC(=C)Br)C1=O 69568319 RFWNMSAYUFSBOZ-UHFFFAOYSA-N 273.086 0.872 30 40 CCEB CN(C)S(=O)(=O)c1cccc(C(=O)OCC#N)c1 3564425 DMURCVGGDRQZJB-UHFFFAOYSA-N 268.294 0.617 30 40 CCEB C#CCN1C(=O)[C@]2(NC(=O)[C@H]3CCCCN32)c2ccccc21 78931760 ZUZDDSGTMXNJGJ-PBHICJAKSA-N 295.342 0.804 30 40 CCEB CCNC(=NC[C@@H](c1cnn(C)c1)N(C)C)NCC 97212544 JEEWHFYJQPKFPZ-LBPRGKRZSA-N 266.393 0.598 30 40 CCEB N#C[C@@]1(CO)COCCN1Cc1cccc([N+](=O)[O-])c1 247749643 RMKGEABAGRILKV-CYBMUJFWSA-N 277.280 0.682 30 40 CCEB C#CCN1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1 71903176 SWSYADFOQCAFGD-UHFFFAOYSA-N 298.330 0.908 30 40 CCEB N#Cc1ccc(N2CCC[C@@H]2CN2CCOCC2)nn1 160412128 GXACQIRFGLTKTN-CYBMUJFWSA-N 273.340 0.649 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCNC1 70430915 HFMQHXSNDJCFSC-NSHDSACASA-N 265.338 0.507 30 40 CCEB CC(=O)O[C@@]1(C#N)C[C@@H]2O[C@H]1[C@@H]1[C@@H]2N1C(=O)OC(C)(C)C 102960390 DYYPEHUEOWJADT-BXEDSJGZSA-N 294.307 0.971 30 40 CCEB O=C1N=c2ccccc2=C1N/N=C/c1ccc(O)cc1 8519270 BHNPOFFMVGBTQM-CXUHLZMHSA-N 265.272 0.284 30 40 CCEB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC#N)C1=O 3341740 ZSGDULYQNMWWLM-AWEZNQCLSA-N 287.275 0.748 30 40 CCEB CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 13654699 ZGJWMJXBHJGRGM-AIRKWMJWSA-N 290.410 0.759 30 40 CCEB N/C(=N/CCCN1CCOCC1)NCc1ccccc1 66244935 RUJULUQGGOPKLF-UHFFFAOYSA-N 276.384 0.813 30 40 CCEB CCCCNc1nc([C@@H](C#N)CC(N)=O)nc(N(C)C)n1 27517178 YSMHWHDQOCHKBH-SECBINFHSA-N 291.359 0.632 30 40 CCEB CN(C)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 7564422 BNQAPMXHNLBFFT-UHFFFAOYSA-N 289.291 0.784 30 40 CCEB N#Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(N)=O)[nH]1 89829951 XYOFOROEGJJKDS-CYBMUJFWSA-N 282.303 0.713 30 40 CCEB CCOC(=O)[C@@H]1C[C@@H](C)[C@](C#N)(S(C)(=O)=O)C1 242463908 DPYIEJGDXLWZQL-KKZNHRDASA-N 259.327 0.903 30 40 CCEB C#CCNC(=O)N(C)C[C@@H](O)COCCOC(C)C 70018806 WTWRZWGTAMGUCY-GFCCVEGCSA-N 272.345 0.064 30 40 CCEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C1=O 100079457 UNDJPBBSRIWKRJ-RSUWNVLCSA-N 296.282 0.364 30 40 CCEB O=C(C#Cc1ccc2c(c1)OCO2)NCCN1CC=CC1 101662845 WZDQXHRHTOSQCJ-UHFFFAOYSA-N 284.315 0.755 30 40 CCEB CC1(C)OC[C@@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2/C=N/O)O1 104294698 GCYSHDWLKNPSBV-UVTYHWSTSA-N 275.301 0.479 30 40 CCEB C=C(C)[C@H]1[C@@H]2C[C@@]3(C)[C@](O)([C@H]4O[C@@H]4[C@]34CO4)[C@@H]1C(=O)O2 100017443 BWWDLKVKPVKBGJ-GLOKLTQRSA-N 278.304 0.411 30 40 CCEB in-vitro C#CCOC1CCN(C(=O)NC[C@H]2CCCO2)CC1 78984344 FGKZBQVXQYWCQB-CYBMUJFWSA-N 266.341 0.989 30 40 CCEB C=CCNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)OC)C1 97082967 WTMINQOMJNZECR-SMDDNHRTSA-N 266.341 0.564 30 40 CCEB C[C@H]1CN(CC(=O)N(C)C(C)(C)C#N)CCN1C[C@@H](C)O 72279647 JIYSKVZCFMEGKT-QWHCGFSZSA-N 296.415 0.134 30 40 CCEB CC(C)NS(=O)(=O)c1ccc(C#CC(=O)O)cc1 85396946 VIQPXZJNTVEEGW-UHFFFAOYSA-N 267.306 0.809 30 40 CCEB Cc1ccc(=O)n(CC2CN(c3ncccc3C#N)C2)n1 585602828 ALYAKTGPWSUWFP-UHFFFAOYSA-N 281.319 0.955 30 40 CCEB CCCS(=O)(=O)[C@H](C)C(=O)/N=C1/NCCS1 55126898 FAQPUKQCJCCTBJ-SSDOTTSWSA-N 264.372 0.419 30 40 CCEB CC1(C)OB(c2cncc(CS(C)(=O)=O)c2)OC1(C)C 201546681 FDOYSYKQGIZYQD-UHFFFAOYSA-N 297.185 0.925 30 40 CCEB N#Cc1nn(-c2cccc3ccccc23)c(=O)[nH]c1=O 5532705 XSDRRZTXOXNECU-UHFFFAOYSA-N 264.244 0.946 30 40 CCEB CCOC(=O)/C(=C(\N)NC(=O)c1ccccc1)[N+](=O)[O-] 100205334 IAZDSUQEXLMBTA-KTKRTIGZSA-N 279.252 0.384 30 40 CCEB CCCNC(=S)N/C=C1\C(=O)C=C(C)OC1=O 104301208 QCEMGFRAMOYYEX-SOFGYWHQSA-N 254.311 0.774 30 40 CCEB CC1(C)OC(=O)C(=NNc2ccc(O)cc2)C(=O)O1 8829126 GZMDXVJHNSPHEP-UHFFFAOYSA-N 264.237 0.996 30 40 CCEB N#C[C@H]1COCCN1C(=O)[C@H]1COc2ccccc21 96449661 VFUAZKBGEOCYQS-JQWIXIFHSA-N 258.277 0.914 30 40 CCEB N#CCc1c(C#N)c(N)nc(N2CCC[C@H](CO)C2)c1C#N 25357863 XPMFPHBVDSPPTL-JTQLQIEISA-N 296.334 0.682 30 40 CCEB CN1CCN(/N=C/c2ccccc2OCC(=O)O)CC1 7852838 LWQUWEXYMWCIPS-XNTDXEJSSA-N 277.324 0.731 30 40 CCEB C#CCNC(=O)N[C@H]1CCC[C@@H](C(=O)NC2CC2)C1 95397943 BKRJYBBHBUKGJH-PWSUYJOCSA-N 263.341 0.756 30 40 CCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCC 408708037 GABAOJPNBGYLRI-UHFFFAOYSA-N 275.308 0.677 30 40 CCEB Cc1cccc(S(=O)(=O)N(C)[C@@H](C)CN)c1C#N 195555245 OGYGQPQACGGUBV-JTQLQIEISA-N 267.354 0.834 30 40 CCEB COC(=O)/C(=N\Nc1ccc(C)cc1)S(C)(=O)=O 98212060 GCUMUQASYSXRBV-JLHYYAGUSA-N 270.310 0.938 30 40 CCEB C=CCNC(=O)C[C@@H]1CSc2nccc(=O)n21 14030989 ZLCFXHOUXKVMTG-MRVPVSSYSA-N 251.311 0.582 30 40 CCEB Cn1c(=O)c2c(nc(/N=C/c3ccncc3)n2C)n(C)c1=O 1562932 XOARMQPNBIRXDJ-LZYBPNLTSA-N 298.306 0.116 30 40 CCEB CN(C1CCN(c2nccc(C#N)n2)CC1)S(C)(=O)=O 1149467831 NYGWTLQDKOKPNW-UHFFFAOYSA-N 295.368 0.208 30 40 CCEB CC[C@H](C)C(=O)O[C@]1(C)C(=O)C=C(OC)[C@@](C)(O)C1=O 14653121 DWJRXSZPSOQYDZ-MCCGJVOXSA-N 284.308 0.768 30 40 CCEB biogenic COc1cc(C=NO)ccc1OCC(=O)N1CCOCC1 409012374 JOLQHJSNKCFSIW-UHFFFAOYSA-N 294.307 0.741 30 40 CCEB C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3[C@H]3O[C@@H]3C3=C[C@H](OC3=O)[C@@H]12 33742236 JRZGAAFGODYEEA-LVRJZTCUSA-N 290.271 0.265 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(C#N)C#N 218127550 LNTDAAKZXLIUEN-VXGBXAGGSA-N 290.300 0.959 30 40 CCEB CS(=O)(=O)N1CCC[C@]2(CCCN2CC#N)C1 96071474 LXLAMVRSQUJDNV-LLVKDONJSA-N 257.359 0.400 30 40 CCEB O=C1NC(=S)NC(=O)C1=NNc1ccc(F)cc1 100057648 JLWGGWYFACQGMB-UHFFFAOYSA-N 266.257 0.125 30 40 CCEB CC1=C(C)C(=O)C(CC[C@@](C)(O)C(N)=O)=C(C)C1=O 115443757 BAANPNDZFYBQIB-CQSZACIVSA-N 265.309 0.808 30 40 CCEB C[C@@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccccc1 3069100 AXJILPMRZGFZMR-MWLCHTKSSA-N 290.362 0.825 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2C(N)=O)c1 7304875 BBCUNSGLELQGLM-LBPRGKRZSA-N 293.348 0.587 30 40 CCEB Cc1ccc(S(=O)(=O)/N=C/NN2CCOCC2)cc1 255188582 KLUOTLNTXSXVGY-UHFFFAOYSA-N 283.353 0.549 30 40 CCEB O=C(N[C@@H](CS)C(=O)O)c1cnc2ccccc2n1 8626850 JYNBFBYRNOHAND-JTQLQIEISA-N 277.305 0.743 30 40 CCEB C[C@@H](NC(N)=O)C(=O)Nc1ccc(OCC#N)cc1 26502203 OGDKWMCQZWARLC-MRVPVSSYSA-N 262.269 0.584 30 40 CCEB N#Cc1ccccc1S(=O)(=O)N1CCOC[C@@H]1C(=O)O 88376958 OCGBPQMYVDCVSG-SNVBAGLBSA-N 296.304 0.032 30 40 CCEB C=CCNC(=O)CN1CCC(NC(=O)C(C)(C)C)CC1 4908831 CBTHQIPINOTVOF-UHFFFAOYSA-N 281.400 0.915 30 40 CCEB O=C1N=C(O)/C(=N/Nc2cccc(C(=O)O)c2)C(=O)N1 539988 HFNZTHIRQHQBDF-UHFFFAOYSA-N 276.208 0.359 30 40 CCEB C[C@H](C#N)CN(C)C(=O)CCNC(=O)[C@@H]1C[C@H]1C 106147909 CNZMFZFQMJOCII-GMTAPVOTSA-N 251.330 0.767 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)c1 62119819 ZRQNLYLNGFUQOY-SNVBAGLBSA-N 280.305 0.653 30 40 CCEB CCNS(=O)(=O)[C@H]1CCN(c2ccc(C#N)cn2)C1 92699963 CPZLXUYZMJOIQN-NSHDSACASA-N 280.353 0.471 30 40 CCEB N#Cc1ccc(NCCC(=O)NCc2ccccn2)nn1 97108419 ZVJRKPSTWSTDSZ-UHFFFAOYSA-N 282.307 0.862 30 40 CCEB C=C(C)C(=O)N1CC2(C[C@@H](NCCOC)CS2)C1 2056223939 IEAPMVWNHVBZPA-LLVKDONJSA-N 270.398 0.885 30 40 CCEB CCN(CC)c1ccc(/C=N/n2nnnc2N)c(O)c1 84368 ZKIHTCZCKHEBBF-RIYZIHGNSA-N 275.316 0.689 30 40 CCEB Cc1ccccc1/C=N/N(C)c1cc(=O)n(C)c(=O)[nH]1 4703189 CHOWSKQXLMDWCY-OQLLNIDSSA-N 272.308 0.852 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc(N)cc(N)n1 6800810 LFFRSRVVMGBWND-LBPRGKRZSA-N 294.384 0.788 30 40 CCEB COc1cc(CNS(=O)(=O)N(C)CCC#N)ccn1 27970206 HINVOAPOPGXNSO-UHFFFAOYSA-N 284.341 0.270 30 40 CCEB C=CCN1C(=O)C(=O)N(CC(=O)OC2CCCC2)C1=O 71803691 MJBCYJHYAQMCFP-UHFFFAOYSA-N 280.280 0.449 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(C2=NC[C@@H](C)S2)CC1 72312007 KIIXHYUCBOCLRL-NEPJUHHUSA-N 296.440 0.786 30 40 CCEB N#Cc1cccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32815434 IQYUPYPWAHYIGR-PWSUYJOCSA-N 276.317 0.708 30 40 CCEB C#CCOc1ccc(N(C)CC(=O)NC(=O)NC)cc1 70014242 XXFIUCKBTJRAEJ-UHFFFAOYSA-N 275.308 0.590 30 40 CCEB N/N=C1/C2CN3CCN(C2)CC1(Cc1ccc(O)cc1)C3 104547395 TUWYHSADVZWVIX-SDXDJHTJSA-N 286.379 0.497 30 40 CCEB N/C(=N\CCN1CCCCC1)NCCCN1CCOCC1 225545561 BBVXRPCOVYUBDU-UHFFFAOYSA-N 297.447 0.099 30 40 CCEB Cc1ccccc1/C(=N\O)[C@H](CO)S(C)(=O)=O 96524656 AXRZFIYDTXBSMM-IUZMTQGWSA-N 257.311 0.579 30 40 CCEB C=CCN1CCN(CC(=O)N(C)C)Cc2cccnc21 96198894 SXZDXIBHIHHHLT-UHFFFAOYSA-N 274.368 0.978 30 40 CCEB C#CCNC(=O)Cn1cnc2c(oc3ccccc32)c1=O 27844495 ZUFHOFICSLCLHW-UHFFFAOYSA-N 281.271 0.892 30 40 CCEB NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O 4705927 ICJBRQPJQVOTDH-UHFFFAOYSA-N 286.696 0.122 30 40 CCEB COc1ccc(/C=N/NC(N)=S)c(C(=O)O)c1OC 548424 FEACGOVEAHMHOB-WLRTZDKTSA-N 283.309 0.569 30 40 CCEB C#CCNC(=O)CNC1(C(=O)OCC)CCCCC1 95401475 DKPMKWBQGRSICX-UHFFFAOYSA-N 266.341 0.591 30 40 CCEB CC(=O)N1CCN(CC/N=C(\N)Nc2ccccc2)CC1 66245435 OTNVFXZVZBZQKX-UHFFFAOYSA-N 289.383 0.577 30 40 CCEB N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc2c(c1)OCO2 12375082 JBXMSNZVHARBGV-FTNCPSPGSA-N 281.227 0.189 30 40 CCEB COc1cccc(N/N=C2\C(=O)N(C(N)=S)N=C2C)c1 100008838 ISNOVZQKCJFGRA-GDNBJRDFSA-N 291.336 0.925 30 40 CCEB CN1/C(=C/NO)C(=O)c2sccc2S1(=O)=O 100436919 OBDCZKCTEDGXRS-SNAWJCMRSA-N 260.296 0.385 30 40 CCEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1cccnc1 18086446 QRUZFHOYGFQXAA-NSHDSACASA-N 257.249 0.890 30 40 CCEB N#CCn1c(CN2CCOCC2)nc2ccccc2c1=O 25315400 XWPSYTNCTPTMHB-UHFFFAOYSA-N 284.319 0.752 30 40 CCEB C=CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 2168985 QUZQKFKEHUTLDX-UHFFFAOYSA-N 281.337 0.341 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cc1 62119801 HCQQIIOCKWAPRZ-SNVBAGLBSA-N 280.305 0.653 30 40 CCEB C[C@@H]1C[C@H](N(N=O)N(C)C)C(C#N)(C#N)C1(C#N)C#N 4837453 CXEYQPIYSIQXOU-ZJUUUORDSA-N 271.284 0.922 30 40 CCEB C#CCNC(=O)N1CCN(Cc2ccccn2)CC1 97019260 CQVFKWJTKLECEK-UHFFFAOYSA-N 258.325 0.542 30 40 CCEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1 88059656 NLHUCAPVTQXSCZ-JTQLQIEISA-N 265.338 0.541 30 40 CCEB N#CCC(=O)N1C[C@H]2CCN(Cc3ccncc3)C(=O)[C@H]2C1 96082031 FSXCOKRQICBFCP-KGLIPLIRSA-N 298.346 0.802 30 40 CCEB COC(=O)c1cc(S(=O)(=O)N(C)C(C)(C)C#N)c[nH]1 95944008 GLVCHRUOLFZUTQ-UHFFFAOYSA-N 285.325 0.724 30 40 CCEB C[C@H](C#N)CNC(=O)[C@H]1CCC[C@H]1C(=O)NC[C@H](C)C#N 108136719 BAYMRBLKOBZSSD-LPWJVIDDSA-N 290.367 0.954 30 40 CCEB Nc1nnnn1/N=C/c1ccc(Br)cc1 242140 YREUANZVPWHWIH-VZUCSPMQSA-N 267.090 0.900 30 40 CCEB CC1(C)OC[C@H]([C@H](O)[C@H]2OC(C)(C)O[C@H]2/C=N/O)O1 101792773 GCYSHDWLKNPSBV-NXIOVKEYSA-N 275.301 0.479 30 40 CCEB COc1cc(OC)c(OC)cc1/C=N/N/C(N)=N/[N+](=O)[O-] 55111666 XSOYHYVCYKRKST-AWNIVKPZSA-N 297.271 0.142 30 40 CCEB COc1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1OC 13638548 RDUHDVYPHAQPMC-VGOFMYFVSA-N 289.295 0.937 30 40 CCEB CNC(=O)c1nnn(/N=C/c2ccc(C)cc2)c1O 6009093 SVNWVNRORDBFAI-VGOFMYFVSA-N 259.269 0.534 30 40 CCEB CN(C)c1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)cc1 19325070 OCLRLHHSBAUYGB-REZTVBANSA-N 285.395 0.730 30 40 CCEB C=CCNC(=O)C1(NS(C)(=O)=O)CCCCC1 72027938 BEDIIMROUXXEDE-UHFFFAOYSA-N 260.359 0.541 30 40 CCEB CCN1CCC[C@H]1CN/C(=N/C)NCCC(=O)N(C)C 73667399 YBSROCFPQMQGQQ-LBPRGKRZSA-N 283.420 0.114 30 40 CCEB CCN1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1=O 96244945 GMTAPQKKZRBWMP-NEPJUHHUSA-N 256.309 0.868 30 40 CCEB COC(=O)c1ccc(CO/N=C(\N)c2nonc2N)cc1 8565252 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CQFJZZZZUAKXLM-YRNVUSSQSA-N 259.283 0.708 30 40 CCEB CNC(=O)[C@@H](C#N)Cc1ccc2c(c1)n(C)c(=O)n2C 49544378 BYNAHCLWVNNJCR-SNVBAGLBSA-N 272.308 0.305 30 40 CCEB CN(CCC#N)S(=O)(=O)N1CCC(n2ccnc2)CC1 58156273 XXHRIQMYYHWVIU-UHFFFAOYSA-N 297.384 0.610 30 40 CCEB CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(C#N)cc1 12404004 BGVBJYGRWMAMKN-YBEGLDIGSA-N 286.320 0.788 30 40 CCEB C/C(=N\Nc1nnc(S)n1N)c1c(O)cc(C)oc1=O 16952777 ANCIESRAROQVOH-LFYBBSHMSA-N 296.312 0.084 30 40 CCEB Cc1nccn1CCNC(=O)C(=O)Nc1ccccc1C#N 38717416 WEFYCAPNINTBDQ-UHFFFAOYSA-N 297.318 0.818 30 40 CCEB COc1ccc([C@H]2/C(=C(\C)O)C(=O)C(=O)N2CO)cc1 101152732 DSBYMNBISYBHQI-KGTBHZDVSA-N 277.276 0.929 30 40 CCEB CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 9577161 AHNIZUSHFVCXAR-OWAWGWNRSA-N 290.410 0.759 30 40 CCEB C=CCn1nnn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S 103003726 VUHUSUXCFSBHAC-VDAHYXPESA-N 268.298 0.250 30 40 CCEB N#CCCN(Cc1ccco1)C(=O)CN1CCC[C@@H](O)C1 44871131 GVTTYCMGMGJIIA-CYBMUJFWSA-N 291.351 0.979 30 40 CCEB CCC(CC)Nc1c(C#N)c(=O)n(C)c(=O)n1C 48398917 YQKUTHZHGWALMM-UHFFFAOYSA-N 250.302 0.556 30 40 CCEB COC(=O)C(OC)(OC)[C@@H](c1ccco1)[C@@H](C#N)C(=O)O 4568201 KLFGJIHLXHYGDJ-PSASIEDQSA-N 297.263 0.750 30 40 CCEB N#Cc1ccc(OCC(=O)N[C@@H]2CCCCNC2=O)cc1 42478064 IOECZNMIXCFWHG-CYBMUJFWSA-N 287.319 0.722 30 40 CCEB C#CCN1C(=O)[C@H](C(=O)OCC)C(=O)c2ccc(C)nc21 604214260 HRPIIEJMEHNFOM-LLVKDONJSA-N 286.287 0.732 30 40 CCEB CS(=O)(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575607273 RUXAFRFKYRWOPF-LLVKDONJSA-N 281.337 0.756 30 40 CCEB COc1cc(/C=N/N/C(N)=N/[N+](=O)[O-])cc(OC)c1OC 6483627 SFLMGGCSYIGZNT-AWNIVKPZSA-N 297.271 0.142 30 40 CCEB C#CCNS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O 10224381 QHUUZTIANZNRTP-UHFFFAOYSA-N 278.333 0.507 30 40 CCEB COc1cc(C#N)ccc1OCC(=O)N1CCNC1=O 9437890 DHPHVKSMZYMASO-UHFFFAOYSA-N 275.264 0.497 30 40 CCEB CCc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1N 35396474 XMRPNQQNAMYYOD-AWNIVKPZSA-N 291.271 0.614 30 40 CCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H]2CO)cc1 89781008 OQCJKIVJALTOLP-DGCLKSJQSA-N 280.349 0.998 30 40 CCEB COC(=O)N[C@H]1C(=O)O[C@H]([C@H]2OC2(C)C)C1(C)C 5662612 XGPPZUUSEKKFHH-XLPZGREQSA-N 257.286 0.840 30 40 CCEB N#Cc1ccncc1N1CCO[C@H](C(=O)N2CCCC2)C1 1889101439 XWTQRBZLGULYQD-AWEZNQCLSA-N 286.335 0.781 30 40 CCEB CCC[C@@H](N)CNS(=O)(=O)c1ccc(C#N)cc1 95972664 DLTJDTTUAIXJNQ-LLVKDONJSA-N 267.354 0.964 30 40 CCEB CCCS(=O)(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225804334 CQXRCUDLXKHSNL-JTQLQIEISA-N 296.352 0.541 30 40 CCEB O=C(ON1C(=O)CCC1=O)[C@@H]1COc2ccccc2O1 101469353 HSCQYHPEIJDIHN-JTQLQIEISA-N 277.232 0.434 30 40 CCEB CNC(=O)c1ccc[n+](CC(=O)NCc2ccccc2)c1 1726161 LQCIOCSTAKWMPT-UHFFFAOYSA-O 284.339 0.650 30 40 CCEB C=CCNC(=O)COC(=O)c1c(C)nsc1NC 16551816 GHFQXZVRWAHKRQ-UHFFFAOYSA-N 269.326 0.952 30 40 CCEB Cc1ccsc1/C=c1\sc(=C(C#N)C#N)n(C)c1=O 9479558 WWMQNYDKCKIAAD-WZUFQYTHSA-N 287.369 0.843 30 40 CCEB C=C(Cl)CN(CCN1CCOCC1)CC(=O)OC 95398402 NTCYQWIKRLEZNG-UHFFFAOYSA-N 276.764 0.546 30 40 CCEB C=CCn1c(S[C@@H]2CCN(C(C)C)C2=O)n[nH]c1=O 89870042 ZZORRLPNQCODGA-SECBINFHSA-N 282.369 0.859 30 40 CCEB CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218402040 VQJTXYYQFYIDSA-YNEHKIRRSA-N 264.350 0.980 30 40 CCEB C[C@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)C1CC1 62021760 SALMGWMQPHAOEE-HNNXBMFYSA-N 287.319 0.774 30 40 CCEB C=CCN1C(=O)CCC12CCN(C(=O)COC)CC2 96228090 AONXHDGJDIQTPE-UHFFFAOYSA-N 266.341 0.802 30 40 CCEB COc1ccc(S(=O)(=O)N/N=C/c2c[nH]cn2)cc1 5995575 XVTOFILXOOAXGG-VGOFMYFVSA-N 280.309 0.731 30 40 CCEB Cn1c(NCC2CCCC2)c(C#N)c(=O)n(C)c1=O 25504384 UUUGRXKRSUMIID-UHFFFAOYSA-N 262.313 0.558 30 40 CCEB Cn1nc([N+](=O)[O-])c(I)c1C#N 72339286 GLTSCIPAEIARTF-UHFFFAOYSA-N 278.009 0.805 30 40 CCEB CC/N=C(\NCC)S[C@@H]1CCS(=O)(=O)C1 217376468 LPSWDMUQESNHIX-MRVPVSSYSA-N 250.389 0.892 30 40 CCEB CN/C(=N/C[C@@H]1CC(=O)N(C2CC2)C1)NCc1ccco1 97235761 AHJZPEWZVJAIRV-NSHDSACASA-N 290.367 0.956 30 40 CCEB CS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)C1 96364892 DFJVFPRTOJOHIG-GFCCVEGCSA-N 278.333 0.817 30 40 CCEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccccc1 100168635 SHFODPSQQBVISV-FPMFFAJLSA-N 280.287 0.875 30 40 CCEB CN(CC#N)C(=O)[C@@H]1CSCN1C(=O)C(C)(C)C 78534634 FQKFAFSNDNLORI-VIFPVBQESA-N 269.370 0.916 30 40 CCEB Cc1csc(C2=C(N)N(C[C@@H](C)O)CC2=O)n1 13731366 JQXROIBTVDJAMF-SSDOTTSWSA-N 253.327 0.344 30 40 CCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1cccc(N)c1 96524686 SWODANYECINIKA-IMTQZCPYSA-N 272.326 0.243 30 40 CCEB CCc1ccccc1S(=O)(=O)NCC#CCO 585142334 TYQIOUULTLDUJI-UHFFFAOYSA-N 253.323 0.523 30 40 CCEB N#C[C@@]12C(=O)NC(=O)[C@@]1(C#N)C2c1ccc2c(c1)OCO2 100218116 JBXMSNZVHARBGV-ZIAGYGMSSA-N 281.227 0.189 30 40 CCEB COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nnn[nH]1 4714565 KHEHHWNVUGYKQV-BJMVGYQFSA-N 263.217 0.563 30 40 CCEB CS(=O)(=O)OCCN1C(=O)c2ccccc2C1=O 39947573 HPLFXWOGOZXMAA-UHFFFAOYSA-N 269.278 0.259 30 40 CCEB in-vitro CC(C)(C)[C@H](O)CN1CCN(CC(=O)NCCC#N)CC1 69630295 IBRDXBFJZVMKOO-CYBMUJFWSA-N 296.415 0.041 30 40 CCEB C#CCOc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1OC 38187904 MJLYMIRFWOIRKY-NSHDSACASA-N 298.302 0.883 30 40 CCEB CSc1ncnc(N[C@H]2CCS(=O)(=O)C2)c1C#N 41527700 JCYJEPKSKLQLHJ-ZETCQYMHSA-N 284.366 0.669 30 40 CCEB C=CCN1CC2(CCN(C(=O)N(C)C)CC2)OCC1=O 96062155 AZQBKJCZTIONPD-UHFFFAOYSA-N 281.356 0.547 30 40 CCEB COc1ccc(CN(CC#N)S(=O)(=O)N(C)C)cn1 289483970 YFRFIIFEHUDDAA-UHFFFAOYSA-N 284.341 0.222 30 40 CCEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]13O[C@H]3[C@H]2O 1772591371 AGQZHAMQUVKJSF-YUAPRXBASA-N 296.363 0.921 30 40 CCEB CC(=O)OC1(OC(C)=O)C=C2OCOC2=CC1=O 5663833 XYROZDHFVVUKRX-UHFFFAOYSA-N 254.194 0.164 30 40 CCEB Cn1nccc1CNS(=O)(=O)c1ccc(C#N)cc1 30595995 BLDDXVHFDYTDCA-UHFFFAOYSA-N 276.321 0.770 30 40 CCEB COC(=O)C(=NNc1ccccc1F)C(=O)OC 105252257 WCIMRUGLZAVVNP-UHFFFAOYSA-N 254.217 0.940 30 40 CCEB C=CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 12596842 CVYGAOJWEGUBFP-UHFFFAOYSA-N 257.271 0.840 30 40 CCEB N#CCCNC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 12950772 KXCFIVBSCGCUGN-FOSCPWQOSA-N 292.335 0.955 30 40 CCEB Cn1c(N2CCc3ccccc32)c(C#N)c(=O)n(C)c1=O 14205841 MHIKSGPWMYPLMV-UHFFFAOYSA-N 282.303 0.650 30 40 CCEB CCNc1nc(/N=C(\N)NOC)nc(NC(C)C)n1 6843376 RXXSULVNOUVEGD-UHFFFAOYSA-N 268.325 0.221 30 40 CCEB COc1cc(/C=N/C23CN4CN(CN(C4)C2)C3)ccc1O 19322967 IOLHGIVZUULFPP-FZSIALSZSA-N 288.351 0.378 30 40 CCEB N#Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1 19436883 OHFPWYSCLAUVHF-UHFFFAOYSA-N 257.293 0.896 30 40 CCEB Cc1ccc(N/C(N)=N\c2ncc(C(N)=O)cn2)cc1 72448714 DFEMCDIDLOEGBD-UHFFFAOYSA-N 270.296 0.942 30 40 CCEB C#CCNC(=O)CN1C(=O)CSc2ccccc21 78946073 WPKNDOHNWCLRAZ-UHFFFAOYSA-N 260.318 0.875 30 40 CCEB CCc1nn(-c2nc(OC)cc(OC)n2)c(N)c1C#N 384918 BXZMKTWHJBRKRH-UHFFFAOYSA-N 274.284 0.696 30 40 CCEB CCC(=N/NC(=S)NC)/C(C)=N\NC(=S)NC 104063385 AOKJKLVSWWPCPY-QXFGSWAMSA-N 274.419 0.316 30 40 CCEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1C 101318917 AEUGTRBIZYDBLG-WBLGAWCUSA-N 276.383 0.513 30 40 CCEB CCNC(=O)c1cccc(NC(=O)Cn2cnc(C#N)n2)c1 12906946 VDHRJNMFIUFAKL-UHFFFAOYSA-N 298.306 0.538 30 40 CCEB C#CCN(Cc1ccco1)C(=O)[C@H]1CCS(=O)(=O)C1 49465395 QEPRMJZVDUFNLE-NSHDSACASA-N 281.333 0.676 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](C(=O)O)C1 70430412 CXDAHEADOJBAJI-NSHDSACASA-N 294.332 0.962 30 40 CCEB Cc1ccc(CN(C)C(=O)Cn2cnc(C#N)n2)o1 14144109 ZHZNKUNCSMDCDH-UHFFFAOYSA-N 259.269 0.710 30 40 CCEB N#Cc1c2c(nn(-c3ccc([N+](=O)[O-])cc3)c1=O)NC(=O)C2 5579943 XXAWMDIUNHFMNN-UHFFFAOYSA-N 297.230 0.507 30 40 CCEB CN(C)C[C@@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1 1684424 IAPCEIODUZCJAW-JOZRWXFHSA-N 282.256 0.904 30 40 CCEB C=CCSc1ccnc2c1c(=O)n(C)c(=O)n2C 10216995 QUVFYEFYSCRMAR-UHFFFAOYSA-N 263.322 0.910 30 40 CCEB C[N+](C)(C)CCNC(=O)c1ccc(/C=N/O)nc1 307006 BNNONIORDOSGGH-UHFFFAOYSA-O 251.310 0.326 30 40 CCEB CCc1nc2n(n1)C[C@@H](Nc1nccnc1C#N)CC2 105793325 GVPGOEADEWEKSE-VIFPVBQESA-N 269.312 0.929 30 40 CCEB N#Cc1nn(-c2cccc3cccnc23)c(=O)[nH]c1=O 5531223 QDMBLQJTOFYLCH-UHFFFAOYSA-N 265.232 0.341 30 40 CCEB CC(=O)C1=C(O)C(=O)N(C)[C@@]12C(=O)Nc1ccccc12 6668081 BEFAJALHJNWUOG-CQSZACIVSA-N 272.260 0.707 30 40 CCEB CC[C@H](C)/N=C(/N)NCCCN(C(C)C)S(C)(=O)=O 58405063 WNBFQQJGELSBMQ-NSHDSACASA-N 292.449 0.749 30 40 CCEB C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2[nH]c1=O 3327439 OMNOGJSUFJIGRH-VIFPVBQESA-N 268.276 0.832 30 40 CCEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(F)cc1 3510670 XPHXWDZSQIFBGQ-UHFFFAOYSA-N 280.255 0.994 30 40 CCEB COc1cccc(N/N=C2/C(=O)NN(C)/C2=N\C(C)=O)c1 5829667 ZJIAFAMIAWQNOW-ZXKCGDDJSA-N 289.295 0.385 30 40 CCEB N#Cc1ccncc1N1CCC[C@@H](N2CCNC2=O)C1 94150264 ZTKQORXCDOYTOG-GFCCVEGCSA-N 271.324 0.947 30 40 CCEB N#Cc1cc([N+](=O)[O-])cn(C[C@H](O)C(F)(F)F)c1=O 97377973 CPPGAVPYNHGMNT-ZETCQYMHSA-N 277.158 0.551 30 40 CCEB O=S1(=O)CC[C@H](NCC/N=C\c2ccncc2)C1 96299268 MQVUIRVPWWTULX-CJAAZZPWSA-N 267.354 0.277 30 40 CCEB COc1ccc(C2(C)[C@@H](C#N)C(=O)NC(=O)[C@H]2C#N)cc1 17020289 NCIFFVQLHOASIA-ODOQXGPZSA-N 283.287 0.889 30 40 CCEB CNC(=O)CCc1c(C)nc2c(C#N)cnn2c1C 46418476 JIJWIQQJXMVVJJ-UHFFFAOYSA-N 257.297 0.896 30 40 CCEB C#CCNC(=O)N1CCN(Cc2csc(C)n2)CC1 48343511 IXVUWCOAQFYGAV-UHFFFAOYSA-N 278.381 0.912 30 40 CCEB C#CCN1CCC(C(=O)NCCN(C)C2CC2)CC1 65443658 NDBQXDZXXFSSLF-UHFFFAOYSA-N 263.385 0.542 30 40 CCEB C#CCNC(=O)Cn1cc(C(F)(F)F)ccc1=O 9364771 ISGKMOUBJFIRCV-UHFFFAOYSA-N 258.199 0.617 30 40 CCEB C=CCN(C(=O)N[C@H]1CCS(=O)(=O)C1)C1CC1 95458686 AMWUPBZGHVFTLI-VIFPVBQESA-N 258.343 0.534 30 40 CCEB C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)C1(F)CC1 1565544867 UFFVNJRJQFGWLW-NXEZZACHSA-N 252.289 0.876 30 40 CCEB CN1CC[C@@H](NC(=O)NCc2cc(C#N)ccc2F)C1=O 76087924 VOMFSBNSROFLGX-GFCCVEGCSA-N 290.298 0.727 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cc1 62119800 HCQQIIOCKWAPRZ-JTQLQIEISA-N 280.305 0.653 30 40 CCEB CCOC(=O)Nc1nc(/C(=N\O)C(=O)OCC)ns1 71260979 GDVLFYMYOIMLJX-LFYBBSHMSA-N 288.285 0.848 30 40 CCEB CC(C)C(=O)NCCN(C)CC(=O)N[C@@](C)(C#N)C(C)C 95981825 NTHJZAMJADITLD-HNNXBMFYSA-N 296.415 0.745 30 40 CCEB CCN1CCC[C@H]1C/N=C(\N)NC[C@H]1CCCO1 255960468 FCHIMFOAKKOGHV-NWDGAFQWSA-N 254.378 0.554 30 40 CCEB N#C[C@@H]1CN([C@@H]2CCN(CC(F)(F)F)C2=O)CCO1 78922693 CQHPYFHWNUNNJP-RKDXNWHRSA-N 277.246 0.374 30 40 CCEB CCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 254349819 HPEGNLMTTNTJSP-FHUSYTEZSA-N 294.413 0.490 30 40 CCEB in-vitro CC1(C)OB(c2ccc(NCCO)nc2)OC1(C)C 201910006 MBQMUDNMCDYQRW-UHFFFAOYSA-N 264.134 0.785 30 40 CCEB Cc1c(/C(O)=N/S(C)(=O)=O)nnn1-c1ccc(F)cc1 48487062 MHTYJDGREZEWPC-UHFFFAOYSA-N 298.299 0.979 30 40 CCEB Cc1cccc(/C=N/NC2=NNC(=N)Cc3ncnn32)c1 3772477 NKMVAJFSHHZLKR-FRKPEAEDSA-N 282.311 0.452 30 40 CCEB Oc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)cc1 19320922 VNOJEUBOIKIDQY-PJQLUOCWSA-N 258.325 0.369 30 40 CCEB C#CCNC(=O)CNC(=O)CO[C@H]1CCC[C@H](C)C1 71903037 MGJGMXPWWJVUFM-RYUDHWBXSA-N 266.341 0.447 30 40 CCEB CC(C)=CC[C@]12O[C@H]1[C@H](O)C1=C(CO[C@@H](C)[C@@H]1O)[C@@H]2O 31161739 ICHJNTDKHBXTFN-CMZGOGIXSA-N 282.336 0.292 30 40 CCEB biogenic,in-vitro CC(C)(C#N)CCCN1CCN(S(N)(=O)=O)CC1 96445668 RFEBHEAFRAPMNQ-UHFFFAOYSA-N 274.390 0.137 30 40 CCEB C#CCNC(=O)CNC(=O)C[C@H]1OCCc2ccccc21 79361657 ZBKUTAOAQUCJAX-CQSZACIVSA-N 286.331 0.556 30 40 CCEB CN(C)[C@@H]1CS(=O)(=O)C[C@@H]1/N=C/c1ccccc1 5674811 NNNYROJUYIMXKN-RQFBLELKSA-N 266.366 0.833 30 40 CCEB N/C(=N\Oc1nnc(Cl)cc1Cl)c1nonc1N 5816085 NFOXAOFZGPMTDT-UHFFFAOYSA-N 290.070 0.448 30 40 CCEB N=C(N/N=C/c1ccc2ccccc2n1)N[N+](=O)[O-] 1583421 BDAUBBGKMJBSKS-NTUHNPAUSA-N 258.241 0.874 30 40 CCEB N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1 30936219 HQOFLZOIKGGLEX-ZDUSSCGKSA-N 286.335 0.781 30 40 CCEB N#CC1(C#N)[C@H](/C(=N/N)c2ccccc2)[C@@]1(C#N)C(N)=O 15107837 BNMVSJGYPAHCMK-FQVMIQFFSA-N 278.275 0.008 30 40 CCEB CON(C)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 32739267 JHYDVKHTWNODCM-UHFFFAOYSA-N 263.297 0.816 30 40 CCEB C=CCN(Cc1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 66559573 JLTMLMZIJCQGHR-GFCCVEGCSA-N 269.370 0.595 30 40 CCEB N#Cc1ncn(CC(=O)Nc2cccc3nsnc23)n1 19103301 PLNWFQYCHLFMTL-UHFFFAOYSA-N 285.292 0.793 30 40 CCEB COCCOc1ncccc1C/N=C(/N)NC1CC1 75126469 IIDXBSORFHGLSJ-UHFFFAOYSA-N 264.329 0.674 30 40 CCEB Cn1c(=O)c(C#N)c(-c2ccccc2)n2cnnc12 53544 GGGQLYRZTLPUSE-UHFFFAOYSA-N 251.249 0.967 30 40 CCEB N#Cc1ccc(OCCN2CCC[C@@H]2C(N)=O)cc1 34652384 XXZRMHOIYOUESY-CYBMUJFWSA-N 259.309 0.887 30 40 CCEB C/[N+]([O-])=C\[C@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1 5282702 DDENWOSXLNBNKU-YIXGCBLDSA-N 258.255 0.274 30 40 CCEB CN(Cc1cccs1)c1c(C#N)c(=O)n(C)c(=O)n1C 14159923 RPECYRBBKUSPED-UHFFFAOYSA-N 290.348 0.654 30 40 CCEB C=CCN(C)S(=O)(=O)c1ccc(NC(N)=O)cc1 72283140 IXUAYWGOHYQJBU-UHFFFAOYSA-N 269.326 0.984 30 40 CCEB C=CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC)cc1 408591574 IRSVOZWLTLSLKT-SNVBAGLBSA-N 298.364 0.664 30 40 CCEB COc1cc(/C=C2/NC(=S)NC2=O)ccc1OCC#N 215692554 QNZZSUTXYILGEB-RMKNXTFCSA-N 289.316 0.943 30 40 CCEB COCCCNc1nc(N)c(C#N)c(C#N)c1C#N 31853681 IPXPYYWXAZZTMO-UHFFFAOYSA-N 256.269 0.727 30 40 CCEB COC(=O)CS(=O)(=O)/C(C#N)=N\Nc1ccc(C)cc1 98212057 NLXBBWKYVORBIF-PTNGSMBKSA-N 295.320 0.832 30 40 CCEB COc1cc(/C=N\n2cnnc2)ccc1OCC(=O)O 2434422 ZGTQMGKZXNCPNC-WCSRMQSCSA-N 276.252 0.632 30 40 CCEB O=C1C=C(O)[C@H]2C(=O)[C@H]1C[C@H](O)[C@H]2c1ccc(O)c(O)c1 103567749 DETSVFXSTRAZDM-FUVDCDGWSA-N 290.271 0.772 30 40 CCEB C/C(=N\NC(N)=S)[C@]1(C)C[C@]2(C[C@@H](C)OC2=O)C(=O)O1 4812348 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C#CCNC(=O)CN1CCC(CN2CCCC2)CC1 47970440 BCACHPMPHZCYPZ-UHFFFAOYSA-N 263.385 0.544 30 40 CCEB N#Cc1ncn(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1 12927292 GJWRIYKVMUSERN-UHFFFAOYSA-N 298.306 0.597 30 40 CCEB N#CCSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1 8250499 IUIKRSGAMRNADK-SSDOTTSWSA-N 273.339 0.662 30 40 CCEB N#Cc1ccc(CN2CCN(CC(=O)N3CCC3)CC2)cc1 71802064 KLDVYTJBYRXDNM-UHFFFAOYSA-N 298.390 0.908 30 40 CCEB C#CCNC(=O)CN1C(=O)C(=O)c2cc(Cl)ccc21 19966938 LDBJZDVCSHAGIY-UHFFFAOYSA-N 276.679 0.619 30 40 CCEB in-vitro O=C(O)[C@H](CS)n1ccc2c(cnc3ccnn32)c1=O 40387580 BVXFIKFAIITLOY-VIFPVBQESA-N 290.304 0.600 30 40 CCEB N#Cc1cc(I)cnc1NN 85352194 XWVAUYNEQBYNLM-UHFFFAOYSA-N 260.038 0.843 30 40 CCEB N=C(N)N/C(N)=N\c1c(F)c(F)c(F)c(F)c1F 1561460 ALIACFZWNBCOSI-UHFFFAOYSA-N 267.161 0.811 30 40 CCEB in-vitro COC(=O)CN(C)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 35163221 SHOUTGXKJCKAGO-SNVBAGLBSA-N 276.292 0.957 30 40 CCEB N#CCCNC(=O)CN(C[C@H]1CCOC1)C1CC1 40105894 DFNHSZUMNCILGO-LLVKDONJSA-N 251.330 0.517 30 40 CCEB 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287.319 0.396 30 40 CCEB N/C(=N\CCc1ccsc1)NCCCN1CCOCC1 170903891 FXZQRZYOBAPPEI-UHFFFAOYSA-N 296.440 0.917 30 40 CCEB CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)C#N 218021411 HZPCXRYRAACXLS-SRVKXCTJSA-N 250.323 0.808 30 40 CCEB CCOC(=O)C(=C(N)N)c1ccc([N+](=O)[O-])cc1C#N 224841416 WMRDJFILDCJZNQ-UHFFFAOYSA-N 276.252 0.616 30 40 CCEB NC(=S)N/N=C\c1ccccc1S(=O)(=O)O 5758534 DSGBCYBRVJWYMJ-YHYXMXQVSA-N 259.312 0.100 30 40 CCEB N#Cc1nccnc1N1CCO[C@@H](C(=O)N2CCCC2)C1 1889101128 VRAVCYKJLDCSOS-GFCCVEGCSA-N 287.323 0.176 30 40 CCEB N#Cc1ccnc(N2CCC(C(=O)NC3CC3)CC2)n1 2086856770 LUIGRUMEYNHYKC-UHFFFAOYSA-N 271.324 0.843 30 40 CCEB N#Cc1ccc(OC[C@H](O)CNCCn2cccn2)cc1 42319632 XNXPGOMQGATGJI-CQSZACIVSA-N 286.335 0.784 30 40 CCEB N#CCOC(=O)c1cc(S(N)(=O)=O)ccc1Cl 12908957 CIOXYYMUGSIIPA-UHFFFAOYSA-N 274.685 0.668 30 40 CCEB C/N=C(/NCCCOC)NC[C@H](C)N(C)C1CC1 78751941 GSGMDBRPGDTKQT-NSHDSACASA-N 256.394 0.671 30 40 CCEB CN/C(=N/C[C@H]1CCCCS1(=O)=O)NCc1ccco1 195559253 UXAQAHZPBRIPLG-GFCCVEGCSA-N 299.396 0.912 30 40 CCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(C)cc1 96524688 RWKMICUOHAIMNI-GXZRWPEMSA-N 271.338 0.969 30 40 CCEB C[n+]1cc(C(=O)NCCCC[N+](C)(C)C)ccc1/C=N/O 1791555 UQYQIAQAVIGJHM-UHFFFAOYSA-P 294.399 0.535 30 40 CCEB Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](C)C(=O)O)cc1 31717303 NJLHPTMXCDYNMR-MRVPVSSYSA-N 286.309 0.660 30 40 CCEB C#CCOC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2470306 LVMSEFXAOBOTTL-UHFFFAOYSA-N 298.276 0.050 30 40 CCEB CCN(CC)c1nc(N)nc(/C(N)=N/OC(=O)C(C)C)n1 4743549 NOUNDRQSSOVAQO-UHFFFAOYSA-N 295.347 0.120 30 40 CCEB CCOC(=O)C1=C(C(=O)OCC)C(=O)CC(C)(C)N1 24981690 BDGMUPBSQRWAIC-UHFFFAOYSA-N 269.297 0.708 30 40 CCEB CN1N=C(N)/C(=N\Nc2cccc(Cl)c2)C1=O 6056611 OLVVGCNOKAVTCB-RIYZIHGNSA-N 251.677 0.852 30 40 CCEB CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 8992083 AEUGTRBIZYDBLG-MBMNNGIVSA-N 276.383 0.513 30 40 CCEB C#CCNC(=O)COC(=O)CSc1nc(C)cc(C)n1 7480841 QLOXBXIRUGRPMS-UHFFFAOYSA-N 293.348 0.478 30 40 CCEB Cc1cc(N(C)C2CN(c3nccnc3C#N)C2)ncn1 1776008519 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264.301 0.864 30 40 CCEB biogenic N#CCn1nc2n(c(=O)c1=O)CCN2c1ccccc1 8848756 ZSLIGILDIYUGGK-UHFFFAOYSA-N 269.264 0.080 30 40 CCEB Cc1ccc(N2Cc3nc(=O)n(CC#N)n3C2=O)cc1 36365335 RURHNIOCPMNBCM-UHFFFAOYSA-N 269.264 0.865 30 40 CCEB Cc1c(Cl)cccc1NN=C1C(=O)NC(=O)NC1=O 4179708 BHHIILWHEYEYSZ-UHFFFAOYSA-N 280.671 0.782 30 40 CCEB C#CCNC(=O)C1=NN(c2ccccc2)C(=O)CC1 14128910 VCPCRNSCZKGKFU-UHFFFAOYSA-N 255.277 0.919 30 40 CCEB C=CCNC(=O)N(CCN(C)C)C[C@H]1CCCO1 70012203 CQQZJRSFZFRLNT-GFCCVEGCSA-N 255.362 0.925 30 40 CCEB C#CC[C@H](Nc1ncc(Br)cn1)C(N)=O 89261493 FCFPIYQWHADBIF-ZETCQYMHSA-N 269.102 0.528 30 40 CCEB C[C@@H]1CCCCN1S(=O)(=O)N1CCN(CC#N)CC1 69439672 BXRBRQBINFFNFD-GFCCVEGCSA-N 286.401 0.247 30 40 CCEB CCOC(=O)[C@@]1(C#N)[C@H](C)C(OC)(OC)C1(OC)OC 340807 DUEQFDBTFDKOBL-GXSJLCMTSA-N 287.312 0.687 30 40 CCEB CC(C)/N=C(/S)N[C@]1(C)CCS(=O)(=O)C1 8682490 QLIRUCINFZPASQ-SECBINFHSA-N 250.389 0.847 30 40 CCEB C=CCn1c(SCC(N)=O)nc2onc(C)c2c1=N 19897662 BTJHPLUSMVCEAM-UHFFFAOYSA-N 279.325 0.576 30 40 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30 40 CCEB CCOCC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225799066 KSPQVLUXNKXDFA-SNVBAGLBSA-N 276.296 0.364 30 40 CCEB C/C(=N/NC(N)=S)C(=O)Nc1ccc(F)cc1 68572187 SIIHFTHIJJUGEP-NSIKDUERSA-N 254.290 0.973 30 40 CCEB O=C1N=C(S)N=C(O)/C1=N\Nc1cccc(C(=O)O)c1 8994405 QLSQRRVBWUJNTL-UHFFFAOYSA-N 292.276 0.935 30 40 CCEB C[C@H](CN1CCOCC1)OC(=O)c1c[nH]c(C#N)c1 97107127 JBONKEUQEWPGQM-SNVBAGLBSA-N 263.297 0.764 30 40 CCEB CC(=O)N1CCN(c2ncc(/C=N/O)cc2C)CC1 72222680 DSLLEEDWVDYYLJ-OQLLNIDSSA-N 262.313 0.867 30 40 CCEB COCCn1nnc2c1CCN([C@@H]1CC[C@H](C#N)C1)C2 328752853 DBIRVPWKXJGYML-NWDGAFQWSA-N 275.356 0.975 30 40 CCEB CN(C)C(=O)[C@H]1CC[C@H](CN=C(N(C)C)N(C)C)O1 91537416 HIUPMEDYBUPMEM-GHMZBOCLSA-N 270.377 0.101 30 40 CCEB COC(=O)C(=NNc1ccccc1[N+](=O)[O-])C(=O)OC 5813229 IMKUXHWSDTWTAO-UHFFFAOYSA-N 281.224 0.709 30 40 CCEB N#C/C(C[n+]1cn(NC(=O)Nc2ccccc2)cn1)=N/O 18205675 JVIGYPHZSCSUTN-BOPFTXTBSA-O 286.275 0.300 30 40 CCEB CC(=O)C1=CN(Cc2ccccc2)[C@@H](O)C[C@@H]1C(N)=O 1573989 GNMVBOREKADGBN-JSGCOSHPSA-N 274.320 0.785 30 40 CCEB N/C(=N/C[C@H]1CCCO1)NCCNCc1ccccc1 58154474 QULKZDFRPQMRJS-CQSZACIVSA-N 276.384 0.860 30 40 CCEB N#Cc1nc2c(C#N)c(N)n(C[C@H]3CCCO3)c2nc1C#N 4189533 UEXVWNXICPXKID-MRVPVSSYSA-N 293.290 0.808 30 40 CCEB N#CCn1cc(S(=O)(=O)N2CCCC2)ccc1=O 7509704 QDQHEWCVMIIATL-UHFFFAOYSA-N 267.310 0.156 30 40 CCEB C=CCNC(=O)c1ccc(N(C)CCC(=O)NC)nc1 95395963 SWTDEQPMDVRNDN-UHFFFAOYSA-N 276.340 0.570 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C(=O)O 252515598 MCQOVSRWDMFUTD-FOGDFJRCSA-N 265.290 0.792 30 40 CCEB C=CCO[C@H]1C[C@@H]2CN(C(=O)c3csnn3)CCN2C1 1565549979 LPUQDVWWJWXNHF-MNOVXSKESA-N 294.380 0.639 30 40 CCEB O=C(O)CC/C(=N/Nc1ccc([N+](=O)[O-])cn1)C(=O)O 104364189 HRUNLAGPUWSWRQ-GHXNOFRVSA-N 282.212 0.707 30 40 CCEB C=CCN1C(=O)NC(=O)/C(=C(\C)NCc2ccco2)C1=O 1283347 JGBZZIVJGBOMPM-LUAWRHEFSA-N 289.291 0.908 30 40 CCEB N#Cc1cc(F)ccc1Cn1cc([N+](=O)[O-])c(O)nc1=O 75143828 GSFOWVGICLNZCY-UHFFFAOYSA-N 290.210 0.916 30 40 CCEB COc1cc(C#N)cc(B(O)OC(C)(C)C(C)(C)O)c1 200320215 IHMQAFHTNVMLLR-UHFFFAOYSA-N 277.129 0.820 30 40 CCEB N#Cc1cccc(CS(=O)(=O)N2CC[C@@H](N)C2)c1 50242348 XOFHBZHCNPBVBO-GFCCVEGCSA-N 265.338 0.421 30 40 CCEB N#C[C@@]12C(=O)NC(=O)[C@@]1(C#N)C2c1ccc(F)cc1 100215420 RCOOLUBIRSDEAZ-CHWSQXEVSA-N 255.208 0.599 30 40 CCEB CC(=O)C12[C@@H]3C4C5[C@H]1[C@H]1O[C@@H]1[C@H]5C2(C(C)=O)[C@@H]4[C@H]1O[C@H]31 104290487 TYRMFXIMXWHQHA-NJLLNRONSA-N 272.300 0.437 30 40 CCEB C=CCN(CC=C)C[C@@H](O)CN1CCCNCC1 64875837 WMYMNWXKGRDFEU-CQSZACIVSA-N 253.390 0.317 30 40 CCEB CCOCCNC(=O)Cn1ccc(C)c(C#N)c1=O 97375747 WNCXJWXANUFDLV-UHFFFAOYSA-N 263.297 0.181 30 40 CCEB C=CCNC(=O)c1cc(C)nc(N2CCOCC2)n1 72241205 NOSDZQPUQFUTLN-UHFFFAOYSA-N 262.313 0.537 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1N 223702994 LQOIGECPBOYWFK-UHFFFAOYSA-N 267.310 0.161 30 40 CCEB C=CCNC(=O)C[C@@H]1CSc2nc(C)cc(=O)n21 14031484 KISAOHHLWJERDD-SECBINFHSA-N 265.338 0.891 30 40 CCEB CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 101480283 GRQZMMSNTOCSFN-UVHVGEQSSA-N 276.383 0.369 30 40 CCEB NNC(=S)N/N=C\C(Cl)=C(\Cl)C(=O)O 8653073 VSPZJSXPAWDVPF-GTUOBBGESA-N 257.102 0.084 30 40 CCEB Cc1ccc(C(=O)OCCn2cc(C#N)c(O)nc2=O)cc1 1397130 CXHHABRILOGBPI-UHFFFAOYSA-N 299.286 0.986 30 40 CCEB COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(C)N2CC#N 58004540 VMRDZTQDRLNAIS-UHFFFAOYSA-N 293.304 0.924 30 40 CCEB CN1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CC1=O 58264881 VAFVQQGRZUXXRQ-SNVBAGLBSA-N 279.321 0.067 30 40 CCEB CCOC(=O)[C@](C)(O)CNC(=O)Nc1ccc(C#N)cc1 95942220 YBVBZSPUDNTMQR-CQSZACIVSA-N 291.307 0.994 30 40 CCEB C=CCCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89893942 JSHUGBFTGNJJOR-RYUDHWBXSA-N 258.387 0.414 30 40 CCEB C[C@]12CCCC=C1NC(=O)[C@@H](C#N)[C@@]2(C#N)C(N)=O 35323582 CAZBIEWUMZDLJN-JCOFBHIZSA-N 258.281 0.325 30 40 CCEB C=CCN1CCC2(CCN(C(=O)COC)CC2)C1=O 96046835 HFOCAXYWGVEQPG-UHFFFAOYSA-N 266.341 0.660 30 40 CCEB COC1=CC(=O)[C@@H]2CC=C[C@@H]3CC(=O)O[C@H]1[C@@]32CO 5495822 HLTOHZHTDZDJEN-VQSQSKOLSA-N 264.277 0.586 30 40 CCEB N#C[C@H]1CN(C(=O)COC[C@@H]2CCCO2)CCN1C1CC1 108078464 JDBHCXQZYJGVLG-KBPBESRZSA-N 293.367 0.381 30 40 CCEB NC(=S)N/N=C/c1cccc(OCC(=O)O)c1 408925947 VFCFNFJEEFHIQH-LFYBBSHMSA-N 253.283 0.317 30 40 CCEB C=CCn1cnnc1SCC(=O)NC(=O)NC(C)C 5798465 IHFHIQGDWMSLHG-UHFFFAOYSA-N 283.357 0.790 30 40 CCEB C#CCNC(=O)N1CCCN(C(=O)C(C)(C)C)CC1 67037079 FPDULTPOODFZGY-UHFFFAOYSA-N 265.357 0.910 30 40 CCEB COC(=O)[C@@H]1C[C@H](O)CN1Cc1cc(C#N)cs1 93441552 RHGWPPMJUMVDON-ONGXEEELSA-N 266.322 0.728 30 40 CCEB N#C[C@]1(C(=O)O)C[C@@H]1S(=O)(=O)c1ccccc1 217974311 USKFGRGVSDATOI-GXSJLCMTSA-N 251.263 0.827 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)CO 225653185 WIKTUFNLVNMQRV-GRYCIOLGSA-N 269.297 0.838 30 40 CCEB CCc1ccc(/C=N/n2nnnc2N)cc1[N+](=O)[O-] 5341676 BLVHGVYVTLNBNR-WUXMJOGZSA-N 261.245 0.608 30 40 CCEB N#CCCn1ncc2c(NCCNC(=O)C3CC3)ncnc21 97199844 QZRNAFSFPOSHTI-UHFFFAOYSA-N 299.338 0.678 30 40 CCEB COc1ccc(/C(N)=N/OCC(=O)N2CCCC2)cc1 48610501 NJKZJHXXSCJWDP-UHFFFAOYSA-N 277.324 0.955 30 40 CCEB Cc1ccc(N2C(=O)[C@@H](C=O)C(=O)NC2=S)cc1C 408850255 JPFPPMGXZZEVFD-JTQLQIEISA-N 276.317 0.866 30 40 CCEB Cc1cc(C)nc(-n2ncc(C#N)c2NS(C)(=O)=O)n1 14608431 JUTQVVXRVDKBIW-UHFFFAOYSA-N 292.324 0.522 30 40 CCEB C=CCO[C@H]1C[C@H]2CN(C(=O)C3(F)CC3)CCN2C1 1565549596 VDCUWXBVOYQRMB-RYUDHWBXSA-N 268.332 0.976 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1 20010279 JHOIOCJJMWHDGC-LLVKDONJSA-N 280.305 0.796 30 40 CCEB C=CCn1cnnc1SCC(=O)N1CCOCC1 41338531 XGMHJGWBCSLUGW-UHFFFAOYSA-N 268.342 0.415 30 40 CCEB O=c1c2ccccc2cnn1C/C(O)=N/c1ncn[nH]1 23140706 AULUIOWLYBHCHV-UHFFFAOYSA-N 270.252 0.803 30 40 CCEB CC(=O)C1[C@@H]2C3C4[C@H]1[C@H]1O[C@@H]1[C@H]4C(C(C)=O)[C@H]3[C@H]1O[C@H]21 104290416 HYMWUTKIJJGHKZ-KPZAGYIGSA-N 274.316 0.683 30 40 CCEB O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)C1CC1 62716479 DHWSZALTSDZOQA-SSDOTTSWSA-N 267.306 0.857 30 40 CCEB Cn1c(N)c(C(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O 4026292 LLPZZUJHRJYPDI-CMDGGOBGSA-N 285.303 0.562 30 40 CCEB biogenic C=CCN1CCN(c2ccncc2S(N)(=O)=O)CC1 4473007 FGDSAZZPPPKXQE-UHFFFAOYSA-N 282.369 0.037 30 40 CCEB COc1ccc(O)c(/C=N/Nc2nc(=O)c(C)n[nH]2)c1 6509582 BMWFWBFQPJJZGW-AWNIVKPZSA-N 275.268 0.634 30 40 CCEB NC(=O)[C@H]1CC[C@H](CNC(=O)C#Cc2ccccc2)O1 89821613 HVZCKOQDLGJYRH-CHWSQXEVSA-N 272.304 0.187 30 40 CCEB COc1cc(/C=N/N2CCOCC2)cc([N+](=O)[O-])c1O 34800942 UJMLPPHBSZPDJV-MDWZMJQESA-N 281.268 0.975 30 40 CCEB COC(C/N=C(\N)Nc1ncccc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biogenic,in-vitro Cc1nnc2ccc(N3CCN([C@H](C)C#N)CC3)nn12 97372049 PATLFUWHRRUCEZ-SNVBAGLBSA-N 271.328 0.467 30 40 CCEB CC[C@H](C)NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 31456453 OKRZHNPMRFCRCP-VIFPVBQESA-N 290.323 0.131 30 40 CCEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CC1 8300645 NQFLNPGFDFMGDR-GMXVVIOVSA-N 263.410 0.957 30 40 CCEB biogenic,in-vitro NC(=O)C1CCN([C@@H]2/C(=N/O)[C@@H]3CC[C@H]2C3)CC1 100971161 JPUYWHKKSZUNBX-KBQANIIVSA-N 251.330 0.812 30 40 CCEB COc1cc([N+](=O)[O-])cc(/C=N\N=C(\N)S)c1O 36046583 QZRBVIYABAAKHQ-WCIBSUBMSA-N 270.270 0.887 30 40 CCEB C=CCNC(=O)C[C@](O)(c1nccn1C)C(F)(F)F 44896028 VBENXSXWSBGJRX-JTQLQIEISA-N 277.246 0.862 30 40 CCEB N#Cc1ncn(CC(=O)Nc2ccc3c(c2)OCCCO3)n1 12980372 NUDYWQRRUKYJBO-UHFFFAOYSA-N 299.290 0.950 30 40 CCEB CCCCB1O[C@H](C(=O)N(C)C)[C@H](C(=O)N(C)C)O1 169954538 AFQWQRBBIZKYTE-AOOOYVTPSA-N 270.138 0.235 30 40 CCEB in-vitro CN(C[C@H](O)C(F)(F)F)C(=O)c1ccc(C#N)cn1 97232637 GLZMWFUSXOFVLH-VIFPVBQESA-N 273.214 0.948 30 40 CCEB Cc1n[nH]c(=O)n(N=Cc2ccc(N(C)C)cc2)c1=O 8655188 JNUPNQIUZKQNRC-UHFFFAOYSA-N 273.296 0.188 30 40 CCEB CN(C)C(=O)CN1CCN(c2ccc(C#N)cn2)CC1 28753619 VQAZNNHGSMQUIS-UHFFFAOYSA-N 273.340 0.163 30 40 CCEB C[C@H]1CCCC[C@H]1Nc1c(C#N)c(=O)n(C)c(=O)n1C 48398940 FQARSFDYFIDDTJ-GXSJLCMTSA-N 276.340 0.946 30 40 CCEB C=CC/N=C(\O)Cn1c(=O)[nH]c2ccccc2c1=O 2951919 SNPVKHSDUZJBTQ-UHFFFAOYSA-N 259.265 0.832 30 40 CCEB CNC(=O)CN1CCC(NCc2cccc(C#N)c2)CC1 30905436 IINGWNJXJRHURV-UHFFFAOYSA-N 286.379 0.858 30 40 CCEB C#CCN1CCCC[C@@H]1C(=O)NCCC(=O)OC 40549036 FWVMYCGDDXHGIK-LLVKDONJSA-N 252.314 0.153 30 40 CCEB CC[C@H](C#N)NC(=O)Cn1nnc(-c2ccccc2)n1 69414906 OIGKVFVWOSBONL-LLVKDONJSA-N 270.296 0.758 30 40 CCEB CN1C[C@@H]2CN(C(=O)C3(C#N)CCCC3)C[C@@H]2C1=O 1565555412 HJPQUUDPMINMHH-MNOVXSKESA-N 261.325 0.617 30 40 CCEB CCOC(=O)[C@]1(C#N)[C@H](C)C(OC)(OC)C1(OC)OC 340808 DUEQFDBTFDKOBL-ONGXEEELSA-N 287.312 0.687 30 40 CCEB C[C@H](C#N)CN(C)C(=O)CNC(=O)NCc1ccco1 49424595 YTUOYARXTVVUBM-SNVBAGLBSA-N 278.312 0.697 30 40 CCEB CNC(=O)COC1CN(C(=O)c2cccc(C#N)c2)C1 75094000 PZHDWMCKMZQDMK-UHFFFAOYSA-N 273.292 0.145 30 40 CCEB N#Cc1ccc(N2CCCN(c3ncccn3)CC2)nn1 301957927 GEWWCIZHOIXVKP-UHFFFAOYSA-N 281.323 0.855 30 40 CCEB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1C=O 225639544 GZPACQYEYJNFNW-XXILOJSOSA-N 268.290 0.741 30 40 CCEB O=[N+]([O-])c1nc([N+](=O)[O-])n(/N=C/c2ccccc2)n1 95116223 XJOCJUAGYMOLJD-UXBLZVDNSA-N 262.185 0.977 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(Cc2cc(C)no2)CC1 22254984 LUTXQIRQTGUVAH-ZDUSSCGKSA-N 292.383 0.791 30 40 CCEB COCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 26891345 FTLGYRDRYHMDNY-CQSZACIVSA-N 273.292 0.972 30 40 CCEB CCOC(=O)C1=C(N)N=C(C(C#N)C#N)[C@@H](C#N)C1 101461301 UZUQABCYUFWCSU-SSDOTTSWSA-N 257.253 0.368 30 40 CCEB C#CCNC(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 65429031 KDGYMZSGBHJPNO-SECBINFHSA-N 281.337 0.327 30 40 CCEB COC(=O)/C(C#N)=N\Nc1ccc([N+](=O)[O-])cc1O 4616555 GYMZTROKSKHOLU-JYRVWZFOSA-N 264.197 0.765 30 40 CCEB C=CCC[C@@H](O)CN1CCC[C@@H]1C(=O)N1CCOCC1 95966179 DNHFBLBUBIXQQS-ZIAGYGMSSA-N 282.384 0.637 30 40 CCEB C=CCNC(=O)CN1CCO[C@H](C(=O)N2CCCCC2)C1 1888921779 XBZNQCGXDQBYSZ-ZDUSSCGKSA-N 295.383 0.002 30 40 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0.822 30 40 CCEB CCCCN1CNC(=NS(=O)(=O)c2ccccc2)NC1 19959248 TWEAAABQIIWASW-UHFFFAOYSA-N 296.396 0.941 30 40 CCEB C=CCN1C(=O)NC(=O)/C(=C(/C)NC[C@H]2CCCO2)C1=O 5816534 KJHIXMSPGBFFAJ-OYVNLZQHSA-N 293.323 0.293 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C#N 218439444 UEFDBSAQGHHGDT-VWYCJHECSA-N 254.286 0.557 30 40 CCEB C=CCN1CCOC[C@@]2(C1)CN(C(C)C)CCO2 2055750672 PHAXEDHRZIUGGR-CQSZACIVSA-N 254.374 0.984 30 40 CCEB COC(=O)c1cc(C#N)c(=O)n(CC(=O)OC(C)(C)C)c1 25963401 CPEQHKIHNBUHDF-UHFFFAOYSA-N 292.291 0.848 30 40 CCEB COc1ccc(CNS(=O)(=O)N(C)CCC#N)cc1 27936744 DELTYLDXNYMTQM-UHFFFAOYSA-N 283.353 0.875 30 40 CCEB C#CCNC(=O)N(C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 65430251 NMOWESSOZQRRIB-JTQLQIEISA-N 295.364 0.670 30 40 CCEB C=CCn1c(C)nnc1S[C@@H](C)C(=O)NC(=O)NC 6909685 ZCXMQIVOONHOJR-ZETCQYMHSA-N 283.357 0.709 30 40 CCEB CCOc1ccc(N/N=C2/C(=O)N(C(C)=O)N=C2N)cc1 5959277 MXKZSSRSUDFTKJ-LFIBNONCSA-N 289.295 0.514 30 40 CCEB CN(CCNS(C)(=O)=O)Cc1cc(F)ccc1C#N 95965741 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290.275 0.249 30 40 CCEB N#Cc1ncn(CC(=O)N[C@H]2CCOc3ccccc32)n1 21915094 DFIORFVYZZIGNA-NSHDSACASA-N 283.291 0.790 30 40 CCEB CCC(=O)[C@@]1(C/C(C)=N/NC(N)=S)C[C@H](C)OC1=O 534689 UTRSVPWJBCFRNU-NFBPBLGXSA-N 285.369 0.887 30 40 CCEB COC(=O)N1[C@@H]2C=CC(=O)[C@H](C=C2)N1C(=O)OC 104122653 AFHKOBZQDAQKKF-YUMQZZPRSA-N 252.226 0.484 30 40 CCEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1 3342752 ALQLWCDRJXHWLZ-SNVBAGLBSA-N 286.287 0.617 30 40 CCEB CCS(=O)(=O)C[C@H](C)Nc1nccnc1C#N 71904605 MKYZGLZEXFXXAM-QMMMGPOBSA-N 254.315 0.583 30 40 CCEB C=CCN(CCO)C[C@H]1CCCN(S(C)(=O)=O)C1 85820229 VDFJKTBBMLCFNC-GFCCVEGCSA-N 276.402 0.138 30 40 CCEB N#Cc1c[nH]c(C(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)c1 89762056 ZTCLCWALBDNADT-CMPLNLGQSA-N 272.308 0.770 30 40 CCEB C=CCN1C(=O)C/C(=C2\CCC(=O)N2CC=C)C1=O 31829976 RSJAINHWRRIEEV-KHPPLWFESA-N 260.293 0.994 30 40 CCEB O=C1O[B-](c2ccccc2)(c2ccccc2)N[C@H]1CS 195772350 CORFYACVEUJFOX-AWEZNQCLSA-N 284.169 0.688 30 40 CCEB COc1ccc([C@@H]2NC(=S)NC(=O)[C@H]2C#N)cc1OC 17124946 XLLOSRLOAGBNRT-KWQFWETISA-N 291.332 0.889 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@H](O)C1 36438416 YHGFGLCLNQIWMD-AAEUAGOBSA-N 253.346 0.498 30 40 CCEB C[C@@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@H]1C 71859495 ZWXDZNVNCNWGOJ-VXGBXAGGSA-N 260.341 0.845 30 40 CCEB COc1cccc(NC(=O)Cn2cnc(C#N)n2)c1 12749058 JNSPJYHMCLWXSZ-UHFFFAOYSA-N 257.253 0.797 30 40 CCEB C=CCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C 172689 GURIFJBXOUVHNC-UHFFFAOYSA-N 254.677 0.273 30 40 CCEB Cc1csc([C@@H](C#N)C(=O)Cn2cnc(C#N)n2)n1 14144035 ASBIYCZWEISEAY-QMMMGPOBSA-N 272.293 0.791 30 40 CCEB C#CCNC(=O)CCNS(=O)(=O)c1ccc(F)cc1 8388918 JWZAGHORTQONES-UHFFFAOYSA-N 284.312 0.244 30 40 CCEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218067731 OPCTZNQDGWAFJW-GRYCIOLGSA-N 266.322 0.427 30 40 CCEB N#Cc1ccccc1S(=O)(=O)N1CCC(C(N)=O)CC1 7375570 YZKBAHUNBCYHLB-UHFFFAOYSA-N 293.348 0.444 30 40 CCEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3[C@H](O)[C@H](O)[C@H](O)[C@]3(C)C[C@@H]12 5179258 BDPZPEXRMKVHIX-HEBUIAIKSA-N 282.336 0.233 30 40 CCEB CC(=O)/N=C1C(=N\Nc2ccc(F)cc2)/C(=O)NN/1C 5829655 WXGPXPVDSHVWKO-XXOHBWMJSA-N 277.259 0.515 30 40 CCEB COC(=O)CN/C=C1\C(=O)ON=C1c1ccccc1 100329351 QWJKPONUAZJXFU-YFHOEESVSA-N 260.249 0.594 30 40 CCEB CCCC(=O)N1C(=O)/C(=N\NC(N)=S)c2ccccc21 1881938 MTQAXMRTSFAIDI-PTNGSMBKSA-N 290.348 0.897 30 40 CCEB C#CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 408804300 XGLSQRGGHULBIU-UHFFFAOYSA-N 270.244 0.448 30 40 CCEB CC(C)N(CC#N)C(=O)CCn1cc([N+](=O)[O-])cn1 96467143 OROZUMAKKBWGHF-UHFFFAOYSA-N 265.273 0.942 30 40 CCEB C#CCOc1ccc(C(=O)NCCc2nc(N)no2)cc1 75093105 YNFLWDFUNCZBLN-UHFFFAOYSA-N 286.291 0.636 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)O 218387142 ADYUBQMMBOQPKE-HOSYDEDBSA-N 283.280 0.931 30 40 CCEB O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1 21301526 ZLBHUAPMWZWODX-UWVGGRQHSA-N 266.322 0.984 30 40 CCEB in-vitro C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC 8300648 CGZTYLOXPTZMKQ-RWMBFGLXSA-N 281.425 0.441 30 40 CCEB biogenic,in-vitro C#CCNC(=O)NCc1ccccc1S(=O)(=O)N(C)C 9977509 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13556619 BYAGKDFVWUPNFH-UHFFFAOYSA-N 261.328 0.133 30 40 CCEB Nc1ncnc(N/N=C/c2ccccn2)c1[N+](=O)[O-] 5446934 IIPXSLVWOGKMGW-PJQLUOCWSA-N 259.229 0.808 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(C[C@@H](C)O)[C@H](C)C1 71864380 IUPBQWZCIKAKSG-UPJWGTAASA-N 269.389 0.064 30 40 CCEB C#CCN(Cc1noc(C(C)C)n1)S(=O)(=O)CC 95978654 XQENBTFNVRVBAE-UHFFFAOYSA-N 271.342 0.978 30 40 CCEB NC(=S)N/N=C\c1ccc(/C=N/NC(N)=S)cc1 39945527 VTZWNSAFVYMODF-FUJGBLOQSA-N 280.382 0.021 30 40 CCEB C=CCN1CCOC[C@]2(C1)CN(CC1CC1)CCO2 96049802 JYEJYLBJQKJQTO-HNNXBMFYSA-N 266.385 0.986 30 40 CCEB Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3O[C@@H]3[C@H]3CO[C@@H]2O3)cc1 100016511 XIOHREILWINAMO-UJPOAAIJSA-N 298.316 0.591 30 40 CCEB CS(=O)(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 225489555 FAULBGQASGMLTB-SECBINFHSA-N 282.325 0.151 30 40 CCEB N#Cc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1 12900536 FYJUCMFNOQGWQZ-UHFFFAOYSA-N 257.293 0.896 30 40 CCEB C=CCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)NC1=S 100060814 VROFZHCBHMXQRY-VQHVLOKHSA-N 261.306 0.827 30 40 CCEB C=CCN(CC=C)C(=O)CN1CCC(C(N)=O)CC1 40460793 PXCBQQKAPSUDCE-UHFFFAOYSA-N 265.357 0.384 30 40 CCEB CC(=O)OC1C[C@@H]2C[C@H](C1)[C@H](C#N)C(=O)NC(=O)[C@@H]2C#N 4994853 BWFHPTVEWXCIFG-RSKWCVTOSA-N 289.291 0.270 30 40 CCEB COCCNC(=S)N/N=C1/C(=O)N(C)c2ccccc21 6578671 OUPJRTGHTYDHPP-RVDMUPIBSA-N 292.364 0.478 30 40 CCEB COC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C#N)c1 24806172 MTZTYHWHFNLVIW-ZDUSSCGKSA-N 287.319 0.422 30 40 CCEB N#CCc1ccccc1C(=O)OCC(=O)N1CCNC1=O 24916305 GIQVURQBWNVDQB-UHFFFAOYSA-N 287.275 0.461 30 40 CCEB N#C[C@@H]1COCCN1C(=O)[C@H]1COc2ccccc21 96449663 VFUAZKBGEOCYQS-PWSUYJOCSA-N 258.277 0.914 30 40 CCEB C=CCNC(=O)[C@@H](C)N(C)CC1CCN(CCO)CC1 71871551 PXJUFECWGSAREC-CYBMUJFWSA-N 283.416 0.313 30 40 CCEB O=[N+]([O-])c1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)o1 26803144 ASKNPGNBDRVCMB-QLKAYGNNSA-N 277.284 0.165 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C#N 218474798 ISBYHPBLUWPFIV-UTUOFQBUSA-N 268.313 0.947 30 40 CCEB O=C(NO)c1nc(N2CCCC2)ncc1Br 217597516 DYIUBTRMDGXTCT-UHFFFAOYSA-N 287.117 0.958 30 40 CCEB C#CCNC(=O)CCn1c(=O)n(CC)c2ccccc21 21903583 JAGZSYKSCKJNBC-UHFFFAOYSA-N 271.320 0.962 30 40 CCEB CN(C)c1ccc(/C=C2/C(=O)NC(=S)[C@@H](N)C2=O)cc1 20494059 LTXMBSLIQBFVNE-HUYFXPKMSA-N 289.360 0.490 30 40 CCEB C#CCOC(=O)Cn1cnc2c(C)cccc2c1=O 49005510 LERMHHBDSGNDOU-UHFFFAOYSA-N 256.261 0.881 30 40 CCEB CC(C)C(=O)NCCN(C)CC(=O)N[C@](C)(C#N)C(C)C 95981826 NTHJZAMJADITLD-OAHLLOKOSA-N 296.415 0.745 30 40 CCEB C=C(C)Cn1c(NCCC)nc2c1c(=O)n(C)c(=O)n2C 12411189 BHJVAILKZINIOC-UHFFFAOYSA-N 291.355 0.832 30 40 CCEB biogenic CCOCC(=O)N1CC[C@H](Oc2nccnc2C#N)C1 225799047 KSPQVLUXNKXDFA-JTQLQIEISA-N 276.296 0.364 30 40 CCEB Nc1nnnn1/N=C/c1ccccc1Br 3161000 LWGQOMXFJHCIIC-VZUCSPMQSA-N 267.090 0.900 30 40 CCEB N#C[C@@]12C3(N=C(N)[C@@]1(C#N)C21CCCC1)OCCO3 100223692 XRZLTGIMQPYQAP-RYUDHWBXSA-N 258.281 0.652 30 40 CCEB C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(C#N)cc1 26122511 WQTABVCUCXFELX-SNVBAGLBSA-N 298.302 0.286 30 40 CCEB C#CCNC(=O)CN1C[C@H](C(=O)NCCCC)CC[C@@H]1C 58196446 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0.249 30 40 CCEB CN(Cc1ccccc1)c1c(C#N)c(=O)n(C)c(=O)n1C 13104053 SMNOXZLUWYLJGB-UHFFFAOYSA-N 284.319 0.592 30 40 CCEB N/C(=N\CCN1CCOCC1)Nc1ncccc1[N+](=O)[O-] 225241811 QLWLURGZRFKBHO-UHFFFAOYSA-N 294.315 0.049 30 40 CCEB C/N=C(/NC)NCc1cccc(NC(=O)CN(C)C)c1 58184886 RRMXQQJNVPYKTQ-UHFFFAOYSA-N 277.372 0.482 30 40 CCEB CN(CCC/N=C(/N)N1CCOCC1)CC(F)(F)F 104172971 FALQWZIXOIGHJC-UHFFFAOYSA-N 282.310 0.518 30 40 CCEB NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cccnc1 3217787 WSUDXTZNFKSAPD-UHFFFAOYSA-N 294.314 0.939 30 40 CCEB COc1cccc(C(=O)[C@@H]2[C@@H](C#N)[C@@]2(C#N)C(N)=O)c1OC 35327083 IYRFCGPNNVAWLB-BPYAMOTFSA-N 299.286 0.651 30 40 CCEB C#CCOC[C@@H]1Cc2c(C)nn(C(N)=S)c2O1 1887610 IHQYKNXHHAGNJB-QMMMGPOBSA-N 251.311 0.237 30 40 CCEB CCCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 19325440 MYBSSKKRVKODSP-UHFFFAOYSA-N 296.396 0.860 30 40 CCEB N#CC1(C(=O)NC[C@H]2CCC3(CCNCC3)O2)CC1 96157249 PYAHWQUEGBYWDR-LLVKDONJSA-N 263.341 0.708 30 40 CCEB C=C(C(=O)OCC)[C@](O)(C(=O)OCC)C(F)(F)F 627280228 DSOKTPCGRKHQLL-VIFPVBQESA-N 270.203 0.962 30 40 CCEB C=CCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1 12233466 AGFIRMALHJLWCA-UHFFFAOYSA-N 297.318 0.706 30 40 CCEB Cn1c(NCCc2cccnc2)c(C#N)c(=O)n(C)c1=O 23887832 TUKMRCWHAVDZOQ-UHFFFAOYSA-N 285.307 0.005 30 40 CCEB N#Cc1nccnc1N1CCC[C@H](NC(=O)C2CC2)C1 1058097174 NKOZUWQBZNOXPT-NSHDSACASA-N 271.324 0.843 30 40 CCEB C#CCNC(=O)[C@@H]1CSCN1C(=O)c1ccccc1 97123863 VFUPLGLSDICGCL-LBPRGKRZSA-N 274.345 0.951 30 40 CCEB C[C@@H](C#N)CN(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 44968244 WJRMZMGQEUGYAE-UWVGGRQHSA-N 273.358 0.222 30 40 CCEB C#CC[C@H](NC(=O)c1coc(Br)c1)C(N)=O 95441587 MVRVHCYGKNAOBS-ZETCQYMHSA-N 285.097 0.649 30 40 CCEB C#CCOC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 75140004 FNUASKSGHWZHEB-AAEUAGOBSA-N 275.308 0.506 30 40 CCEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225635200 OWCINVDXLUPTIV-UPJWGTAASA-N 281.333 0.708 30 40 CCEB COc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1 256048134 QXCOPLMYJSIILP-UHFFFAOYSA-N 298.350 0.899 30 40 CCEB COC(=O)/C=C/c1cc(S(=O)(=O)N(C)C)ccc1C#N 362849 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CC(C)(O)Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1 710676931 MIBGKTKJQBGXMB-UHFFFAOYSA-N 266.150 0.953 30 40 CCEB CC1(C)OC[C@@H]([C@@H](O)[C@H]2OC(C)(C)O[C@H]2C=O)O1 5840910 VSAVRERYWZDSQR-QEYWKRMJSA-N 260.286 0.218 30 40 CCEB O=c1cc(/C=N/NC(=S)Nc2ccccc2)nc(O)[nH]1 137968 WRBWQSRUBXEAAW-NTUHNPAUSA-N 289.320 0.796 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)CO 218369431 WIKTUFNLVNMQRV-TUAOUCFPSA-N 269.297 0.838 30 40 CCEB CCn1cc(C#N)c(=O)n(Cc2cc(C#N)ccc2F)c1=O 8754705 HFYPSUCYSCFKBC-UHFFFAOYSA-N 298.277 0.961 30 40 CCEB C#CCN1CCN(S(=O)(=O)c2cccs2)CC1 23640268 ZUDLPUSMOZAVNL-UHFFFAOYSA-N 270.379 0.688 30 40 CCEB CC(=O)C1=C(O)C(=O)N(CCN)[C@@H]1c1ccccc1 20314886 VYYSJPOJQISEPT-GFCCVEGCSA-N 260.293 0.930 30 40 CCEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccco1 62716242 CJENUWZBILJIDH-SSDOTTSWSA-N 276.248 0.210 30 40 CCEB CNC[C@@H]1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C1 71144870 YKKDLJNWJWDPPT-AWEZNQCLSA-N 293.392 0.929 30 40 CCEB CCCCNc1nc([C@H](C#N)CC(N)=O)nc(N(C)C)n1 27517177 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Cn1c(=O)c2c(nc(/N=C\c3ccncc3)n2C)n(C)c1=O 17064374 XOARMQPNBIRXDJ-PXNMLYILSA-N 298.306 0.116 30 40 CCEB CC(C)(C)Nc1nc(OCC#N)nc(N2CCOCC2)n1 4510710 SVKBDCBUZLFTGJ-UHFFFAOYSA-N 292.343 0.821 30 40 CCEB NC(=O)C(=NNc1ccc(Br)cc1)C(N)=O 4477553 WYVNOYMUWRLADH-UHFFFAOYSA-N 285.101 0.188 30 40 CCEB CCCN(CCC)c1nc(N)nc(/C(N)=N\O)n1 4753990 LGTAOEMYXOBFPP-UHFFFAOYSA-N 253.310 0.175 30 40 CCEB Cc1ccn(CCn2nc3ccccn3c2=O)c(=O)c1C#N 97141196 WBFWDOVKWQXIIC-UHFFFAOYSA-N 295.302 0.538 30 40 CCEB CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1cccnc1 82032 QKTLZXLNWHVPPW-NSHDSACASA-N 262.265 0.358 30 40 CCEB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)/N=C1/NCCS1 12530902 FAVVFPJSNZXNII-RKDXNWHRSA-N 293.348 0.157 30 40 CCEB CNC(=NCc1c(C)nn(CCOC)c1C)NC 97000458 AGWOQUHMZSNFMI-UHFFFAOYSA-N 253.350 0.441 30 40 CCEB N#Cc1nc(N)n(CCN2CCSCC2)c1C#N 95990820 LZCFUPSWZOUIHI-UHFFFAOYSA-N 262.342 0.257 30 40 CCEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218067367 WWMIUIBPDDNHMS-MDZLAQPJSA-N 295.316 0.800 30 40 CCEB C=CCOCc1ncn2c1CN(C(=O)COC)CC2 2055713433 OKECEVPMWMSXLV-UHFFFAOYSA-N 265.313 0.574 30 40 CCEB CN1C(=O)C(=NNc2ccc(F)cc2)C(=O)N(C)C1=O 4292790 ZIOXGVKLZPPALY-UHFFFAOYSA-N 278.243 0.644 30 40 CCEB O=[N+]([O-])c1ccc(N/N=C\COCCO)c([N+](=O)[O-])c1 8615590 NJAFOBOHRWYHBL-JYOAFUTRSA-N 284.228 0.910 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)NC[C@H]1CCCN1 70430924 NPDRKVFIRAFWRL-GFCCVEGCSA-N 279.365 0.897 30 40 CCEB N#CCNC(=O)CNC1(C(=O)NCC2CC2)CCCC1 85936607 CLNVPEHQLLCTIZ-UHFFFAOYSA-N 278.356 0.055 30 40 CCEB C=CCOc1ccc(NC(=O)C(=O)NCCN(C)C)cc1 408709838 XTOPOTMHCPERAK-UHFFFAOYSA-N 291.351 0.868 30 40 CCEB CN(C)c1nc(B2OC(C)(C)C(C)(C)O2)cnc1N 199488189 CHZSNGXOGXVTHW-UHFFFAOYSA-N 264.138 0.424 30 40 CCEB COC[C@]1(C#N)C[C@H]2[C@@H](C1)[C@@H]1CS(=O)(=O)C[C@H]21 242390262 AHCDMLBZUCATTL-KUZKSGFYSA-N 255.339 0.843 30 40 CCEB C=CCCS(=O)(=O)N1CCC(n2ccnn2)CC1 95993937 BJRAFIQRYMFEDE-UHFFFAOYSA-N 270.358 0.821 30 40 CCEB CN(C)c1ccc(/C=N/Nc2nc(N)nc(N)n2)cc1 4409833 HXBBVVNWYLGKQH-VIZOYTHASA-N 272.316 0.548 30 40 CCEB O=C1N(O)[C@@]2(CCC[C@@H](O)[C@@H]2O)C(=O)C12CCCCC2 4809344 QLKHLTAVJBJTNQ-ISTVAULSSA-N 283.324 0.382 30 40 CCEB CNC(=O)NC(=O)[C@H](C)Sc1nc(C)nc(C)c1C#N 25960378 YGQQYEXCNAZWON-ZETCQYMHSA-N 293.352 0.901 30 40 CCEB Cn1c(=O)n(CC(=O)n2ncc(C#N)c2N)c2ccccc21 57556295 IHNNXLAMBYSCPB-UHFFFAOYSA-N 296.290 0.331 30 40 CCEB C=CCNC(=O)[C@@H](C)N1CCN(C2=NC[C@H](C)S2)CC1 72312010 KIIXHYUCBOCLRL-NWDGAFQWSA-N 296.440 0.786 30 40 CCEB C=CCNC(=O)c1nc(COc2c(C)occc2=O)no1 32101666 OIANYDKHKFOPPG-UHFFFAOYSA-N 291.263 0.826 30 40 CCEB N#Cc1cccc(C(=O)N2CC[C@H](N3C(=O)COC3=O)C2)c1 225699216 GOEXDCDTBWBWKO-LBPRGKRZSA-N 299.286 0.752 30 40 CCEB Cc1cccc(S(=O)(=O)N[C@@H]2CCNC2)c1C#N 97234893 OVZMUUAMEXRTQP-SNVBAGLBSA-N 265.338 0.507 30 40 CCEB COc1cccc(-n2nc(C#N)c(N3CCOCC3)n2)c1 256048776 WCUHOGSPCMCSJT-UHFFFAOYSA-N 285.307 0.984 30 40 CCEB C[C@H](O)[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 5354668 BHHRWESKXPARKN-CORIIIEPSA-N 277.320 0.213 30 40 CCEB CN(CC#N)S(=O)(=O)c1ccc([N+](=O)[O-])s1 97114272 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30 40 CCEB O=C(NCCO)c1cc[n+](CC(=O)c2cccs2)cc1 1958688 LEUWZOAOCKEVDK-UHFFFAOYSA-O 291.352 0.641 30 40 CCEB CN(C)C(=S)/N=C1/SCS(=O)(=O)N1C 103837233 XOZBJHZCHKABKM-VOTSOKGWSA-N 253.374 0.155 30 40 CCEB C#CCNC(=O)NC[C@@H](O)CN1CCC(C)CC1 71890064 QCEFJGWOZRZOFA-GFCCVEGCSA-N 253.346 0.012 30 40 CCEB Nc1nc(/C(=N\O)C(=O)NCCCn2ccnc2)cs1 101448309 PRQQRCPCJUAPIM-CXUHLZMHSA-N 294.340 0.307 30 40 CCEB C[C@H](CC#N)NC(=O)Nc1ccc(S(N)(=O)=O)cc1 65490611 JAWKBLPBWCDTNZ-MRVPVSSYSA-N 282.325 0.758 30 40 CCEB CCOC(=O)c1ccc(N/N=C2/C(=N)NN=C2N)cc1 5958295 RIPIDKJYDJSOIL-UHFFFAOYSA-N 274.284 0.484 30 40 CCEB NC(N)=Nc1nc(CSCCC(=O)O)cs1 44225288 JEGZXDCDUSGFSB-UHFFFAOYSA-N 260.344 0.756 30 40 CCEB in-vitro C=CCN1C[C@@H]2CN(C(=O)c3ccnn3C)C[C@@H]2C1=O 96245005 OVWPLXDJSONWHO-MNOVXSKESA-N 274.324 0.137 30 40 CCEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]13O[C@@H]3[C@@H]2O 1772591368 AGQZHAMQUVKJSF-XLLXZQHLSA-N 296.363 0.921 30 40 CCEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CC 101314874 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N#CCN(CC#N)C(=O)CCn1nnc2ccccc2c1=O 58186321 WSGDHWARHTZYIN-UHFFFAOYSA-N 296.290 0.057 30 40 CCEB N#Cc1cccc(C(=O)NCCNC(=O)c2ccn[nH]2)c1 97236376 YAJDYEOMUHWWFQ-UHFFFAOYSA-N 283.291 0.441 30 40 CCEB CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc([N+](=O)[O-])o1 408731198 LEGZHZSGCMUQFK-JTQLQIEISA-N 280.240 0.991 30 40 CCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(OC)cc1 96524705 WRXIYCGUECSUBI-UMAGAQSHSA-N 287.337 0.669 30 40 CCEB C=C1C[C@@H](C(=O)O)C[C@@]1(C(=O)O)S(=O)(=O)CC 96532360 DOMIWPMMSVWJID-GMSGAONNSA-N 262.283 0.295 30 40 CCEB CC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(C)[C@H](O)C1=O)[C@@]31CO1 1772591849 RSFFUWNYMOEBFP-HEKJNUSLSA-N 280.320 0.190 30 40 CCEB N#CCCN(CCC#N)/N=N/c1nc[nH]c1C(N)=O 18063067 PEIMRBMTGGURNZ-WUKNDPDISA-N 260.261 0.637 30 40 CCEB C/C(=N/N=C(\N)c1nonc1N)c1ccc(O)cc1O 17007494 VZXNNOUPRAHPPQ-RZNTYIFUSA-N 276.256 0.193 30 40 CCEB Cn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc21 100919780 NURPEYJBRLZKRP-UHFFFAOYSA-N 251.249 0.537 30 40 CCEB COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CO 77801 KWLNJRDJJZMPHN-GFCCVEGCSA-N 277.276 0.929 30 40 CCEB CN(C)C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 22929635 XZOZTSIGSMUCDD-UHFFFAOYSA-N 286.379 0.764 30 40 CCEB CNC(=S)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 3277225 SMBXHPZHOQFEKR-UUILKARUSA-N 282.281 0.751 30 40 CCEB O/N=C\c1cc[n+](CC[n+]2ccc(/C=N/O)cc2)cc1 17023496 UPGGFZJAGKALOJ-UHFFFAOYSA-P 272.308 0.578 30 40 CCEB Cn1c(=O)c2c(nc(/N=C/c3ccccc3)n2C)n(C)c1=O 1691245 RLGSGBAOPNMZCC-CXUHLZMHSA-N 297.318 0.721 30 40 CCEB N#Cc1ccccc1OCC(=O)O[C@H]1CCOC1=O 3255232 DFEQRWBTPKZBEQ-NSHDSACASA-N 261.233 0.796 30 40 CCEB CCOC(=O)[C@H]1CCCCN1CC(=O)N(C)CCC#N 57597498 RXTDFOHVLOZWET-GFCCVEGCSA-N 281.356 0.776 30 40 CCEB CN(CC#N)C(=O)c1nc(S(C)(=O)=O)n2ccccc12 58404973 HTPGQJCTKMWIOS-UHFFFAOYSA-N 292.320 0.333 30 40 CCEB CNC(=O)c1ccc(NC(=O)Cn2cnc(C#N)n2)cc1 12791214 BCBOGHWODSGFDX-UHFFFAOYSA-N 284.279 0.148 30 40 CCEB C[C@@](C#N)(NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CC1 5039015 FLEJINQKQANIBN-ZDUSSCGKSA-N 290.279 0.565 30 40 CCEB C=CCNC(=O)Cn1c(-c2cccnc2)noc1=O 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C=CC/N=C(/NCCOC)NC[C@H]1CN2CCC[C@@H]2CO1 71804052 FIYQZHPBVPNMRQ-KGLIPLIRSA-N 296.415 0.217 30 40 CCEB Cn1nc(C#N)c2c1CN(C(=O)c1ccnnc1)CCC2 96254413 GAIBVEFAVKEDQP-UHFFFAOYSA-N 282.307 0.670 30 40 CCEB C[N+]12CC(=O)O[B-]1(c1cccc(C(F)F)c1)OC(=O)C2 616567839 JFLOHVJIHKGONN-UHFFFAOYSA-N 283.039 0.330 30 40 CCEB C/C(=N\O)c1ccc(OCC(=O)N2CCOCC2)cc1O 5370736 ZWFCIOFZWXBWBB-XNTDXEJSSA-N 294.307 0.828 30 40 CCEB N#Cc1cc(S(N)(=O)=O)ccc1N1CCC[C@H](O)C1 78601741 PDUAYPRMCLBMKU-JTQLQIEISA-N 281.337 0.167 30 40 CCEB Cn1nnnc1SCc1cc(O)n2ncc(C#N)c2n1 46850173 HGFORHQRZGBPTQ-UHFFFAOYSA-N 288.296 0.122 30 40 CCEB C[C@@H](C#N)CN(C)C(=O)c1ccccc1-n1cnnn1 58357962 OIJPNOJROBTAJB-JTQLQIEISA-N 270.296 0.894 30 40 CCEB CCN1CCN(C2=NC(=O)[C@@H](C#N)C3(CCCC3)N2)CC1 6512531 NSZQBBQFNIRWHT-GFCCVEGCSA-N 289.383 0.562 30 40 CCEB CN(C)S(=O)(=O)c1ccc(OC/C(N)=N/O)cc1 226105010 TVKOHWCAAZVVGN-UHFFFAOYSA-N 273.314 0.062 30 40 CCEB CCB1O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC(C)=O)[C@@H]2O1 263607639 SEBDNDWISCNEGT-LNFKQOIKSA-N 272.062 0.130 30 40 CCEB CN(CCC#N)C(=O)CNC(=O)NC1CCCCC1 69491943 WGVILWOPLFTVFU-UHFFFAOYSA-N 266.345 0.990 30 40 CCEB C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCO2 92463973 HNCIAHWPRFYJIU-UHFFFAOYSA-N 297.332 0.883 30 40 CCEB C=CCNc1nc(NCC=C)nc(N2CCOCC2)n1 5255860 UKTUBKLVHVEWKH-UHFFFAOYSA-N 276.344 0.904 30 40 CCEB CCOC(=O)Oc1ccc(/C=N\NC(N)=S)nc1 17062148 OIJOIDRQZKYUFB-ACAGNQJTSA-N 268.298 0.784 30 40 CCEB Cc1nnc(NCCCS(C)(=O)=O)c(C#N)c1C 44418486 TUDZHPIUMBAOKC-UHFFFAOYSA-N 268.342 0.812 30 40 CCEB N=C1N=C(O)NC(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1 110143324 YRPBDMBBDKEJKS-VIZOYTHASA-N 276.212 0.384 30 40 CCEB CC(=O)c1cccc(NN=C2C(=O)NC(=O)NC2=O)c1 5574259 DDUOTCVNJBNGDV-UHFFFAOYSA-N 274.236 0.023 30 40 CCEB CCOC(=O)C(=O)/N=C(\N)Nc1nc2ccccc2o1 5790863 PFINUVBJLBKJNH-UHFFFAOYSA-N 276.252 0.644 30 40 CCEB CN1CCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)CC1 225869135 MOJOJKLYGQTYSX-ZDUSSCGKSA-N 289.383 0.873 30 40 CCEB C=C1C[C@H](C(=O)OCC)C[C@@]1(C#N)S(C)(=O)=O 96532234 YCTSNYJXEWOTCM-ONGXEEELSA-N 257.311 0.823 30 40 CCEB C[C@H](C#N)CN(C)C(=O)CCNC(=O)[C@H]1C[C@H]1C 106147913 CNZMFZFQMJOCII-MXWKQRLJSA-N 251.330 0.767 30 40 CCEB COc1c(O)ccc(C(=O)O)c1/C=N\Nc1nonc1N 5720096 JFNTYYIQARFXNT-PQMHYQBVSA-N 293.239 0.510 30 40 CCEB O=C(CNC(=O)c1ccccc1)/N=C1/NCCS1 1467819 MZVCNBVZSJQYMD-UHFFFAOYSA-N 263.322 0.635 30 40 CCEB CO/C(N)=N/S(=O)(=O)c1cccc2cccnc12 8205175 UWKNBPWBDUSOCV-UHFFFAOYSA-N 265.294 0.885 30 40 CCEB C=CCOC(=O)[C@H](C)OC(=O)/C(Cl)=C\C(=O)O 6425683 USJFEYUMOPEANA-YXXZKMSWSA-N 262.645 0.855 30 40 CCEB O=C1NC(=O)C(/C=N/CCc2c[nH]c3ccccc23)C(=O)N1 3833136 RTIOTWQCFCOWOO-LZYBPNLTSA-N 298.302 0.763 30 40 CCEB C=CCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1 21948996 VFHBXEXLHDXIFR-UHFFFAOYSA-N 259.258 0.988 30 40 CCEB NC(=O)C(=NNc1cccc(Cl)c1Cl)C(N)=O 4477576 TUOAYDCFCZEAFF-UHFFFAOYSA-N 275.095 0.732 30 40 CCEB C=C1C[C@@H](S(=O)(=O)CC)CC1(C(=O)OC)C(=O)OC 96532563 VNBGWKOVFGNGDH-SECBINFHSA-N 290.337 0.472 30 40 CCEB NC(=O)C(=NNc1ccc(Cl)c(Cl)c1)C(N)=O 255189076 NNROIXBASNQJKL-UHFFFAOYSA-N 275.095 0.732 30 40 CCEB CNC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1 16942197 JNEIJVVHYYPAOU-VIZOYTHASA-N 265.342 0.995 30 40 CCEB N/C(=N\N=C\c1ccccc1[N+](=O)[O-])c1nonc1N 5583366 LECPZTADQKLXEW-WLRTZDKTSA-N 275.228 0.299 30 40 CCEB C=CCn1c(=O)n(C)c(=O)c2c1nc(Cl)n2C 1577300 XXMVFZJNPRTFLK-UHFFFAOYSA-N 254.677 0.273 30 40 CCEB C[C@@](C#N)(NC(=O)CN1CCC2(CC1)OCCO2)C1CC1 26934220 ADCDZWIXEZISLN-AWEZNQCLSA-N 293.367 0.634 30 40 CCEB C=CCN/C(=N/C)NC[C@@H]1CN(CC(C)C)CCO1 97001169 XSQIKRSAJGREQR-CYBMUJFWSA-N 268.405 0.694 30 40 CCEB C[C@@H](C#N)CN(C)c1ncnc2c1cnn2CCO 97200083 XNIRQZBJPVXTRS-VIFPVBQESA-N 260.301 0.414 30 40 CCEB N#CCSc1nc2cc(F)ccc2c(=O)n1N 71768806 WZEUKLVYZNAMNC-UHFFFAOYSA-N 250.258 0.865 30 40 CCEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O 169684026 UNDJPBBSRIWKRJ-ZWUHOBOKSA-N 296.282 0.364 30 40 CCEB CCOc1ccnc2c1c(=O)n(CC#N)c(=O)n2C 9571929 HUVCAGOEJHOLGX-UHFFFAOYSA-N 260.253 0.017 30 40 CCEB Cc1ccc2[nH]c(=O)c(/C=N/NC(N)=S)c(O)c2c1 8577184 CRSISKCNOMHEBH-LHHJGKSTSA-N 276.321 0.709 30 40 CCEB N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1 36818780 OXUKJHIOKIXKSU-JTQLQIEISA-N 273.248 0.848 30 40 CCEB in-vitro C=CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O 2585810 AQKLDBRFLGEHCJ-UHFFFAOYSA-N 282.296 0.456 30 40 CCEB C=CCNC(=O)CN1CCN(C[C@H](O)C(C)(C)C)CC1 69630436 SWOLNMSAKZAYAW-ZDUSSCGKSA-N 283.416 0.313 30 40 CCEB CNC[C@@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1 71144770 BVOADJDYPRNVSD-LBPRGKRZSA-N 279.365 0.788 30 40 CCEB Nc1nc(N)c(/C=N/Nc2ccc(C(=O)O)cc2)c(O)n1 9235477 KACIQYPHJBPFKR-PJQLUOCWSA-N 288.267 0.491 30 40 CCEB C=CCNC(=O)N1CCN(C[C@@H](O)c2ccco2)CC1 85466878 VJGBFOCNHXEXHV-GFCCVEGCSA-N 279.340 0.826 30 40 CCEB N#C[C@H]1C(=O)NC(=O)[C@H](C(=O)S)C12CCCCC2 2601173 SGJIMGBTSYINKK-JGVFFNPUSA-N 266.322 0.806 30 40 CCEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC[C@H](O)C1 40161841 YHGFGLCLNQIWMD-WCQYABFASA-N 253.346 0.498 30 40 CCEB Cc1ccc(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)o1 32909074 VGZZQIQLTPHGBH-AATRIKPKSA-N 274.276 0.882 30 40 CCEB C/N=C(/NC)NCc1ccccc1CN1CCOCC1 58157867 QTRSAIADMBFDRR-UHFFFAOYSA-N 276.384 0.814 30 40 CCEB N#Cc1ccc(OCC(=O)NN2CCOCC2)cc1 3310269 TYGHPACBCQAJCK-UHFFFAOYSA-N 261.281 0.300 30 40 CCEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCNC1=O 12778225 QGGUUISRPHKVEC-SECBINFHSA-N 259.265 0.877 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](N)C1 70430581 HPQCSSQBUJGHIU-LBPRGKRZSA-N 279.365 0.979 30 40 CCEB CO/N=C/[C@@H](NC(=O)c1ccccc1)C(=O)OC 5209655 COFWCCGFYSAOHC-SEEODLKFSA-N 250.254 0.590 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)CO 218365399 DFUKXFOYOMYCFU-TUAOUCFPSA-N 269.297 0.838 30 40 CCEB CCN1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O 24967760 CBACTGWOCRYTMW-UHFFFAOYSA-N 257.249 0.869 30 40 CCEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)O 21504999 IBGWZVPGNRRQDW-ZETCQYMHSA-N 254.267 0.310 30 40 CCEB N#Cc1c(NC(=O)C(=O)NCCCO)sc2c1CCC2 6759726 IWVBGIAEGDGZGB-UHFFFAOYSA-N 293.348 0.546 30 40 CCEB CC(=O)Nc1ccc(N/N=C2/C(=O)N(C)N=C2N)cc1 5829752 DGJFAJOBDMVQOU-MHWRWJLKSA-N 274.284 0.157 30 40 CCEB CN(CC1CN(c2cc(C#N)ccn2)C1)S(C)(=O)=O 1888844614 OKJLGPRGWLKTEK-UHFFFAOYSA-N 280.353 0.281 30 40 CCEB N#Cc1cnc(N2C[C@@H](CO)[C@@H](CO)C2)c(Cl)c1 866256771 POAMMYHTYXCMFC-AOOOYVTPSA-N 267.716 0.644 30 40 CCEB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)NCCC#N)C2=O 31636217 ZPKRDZGTFSGZEY-HZMBPMFUSA-N 292.339 0.517 30 40 CCEB CC(=O)N[C@H](CC(C)C)C(=O)ON1C(=O)CCC1=O 485574 QAQCFVLHBSMMOO-SECBINFHSA-N 270.285 0.144 30 40 CCEB biogenic Cc1nc(C(=O)N2CCN(CCO)CC2)ccc1C#N 35205921 LENNZMZRUMFMRK-UHFFFAOYSA-N 274.324 0.012 30 40 CCEB C#CCNC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 7401150 WDRYZEUGWKLJLK-UHFFFAOYSA-N 277.324 0.333 30 40 CCEB C=CCO[C@@H](C)C(=O)N1CCN(C[C@H](C)O)CC1 69877565 CITQTRFIDZAFCS-RYUDHWBXSA-N 256.346 0.103 30 40 CCEB COc1cc(/C=N/NC(N)=S)ccc1OC(=O)N(C)C 408976879 UNNHNPMTUNRFTK-VGOFMYFVSA-N 296.352 0.923 30 40 CCEB N#CCn1cc(I)c([N+](=O)[O-])n1 72339285 AMPAZQWAIDXHIT-UHFFFAOYSA-N 278.009 0.919 30 40 CCEB N#CNS(=O)(=O)c1oc(-c2ccccc2)nc1C#N 80345726 ZZPJSSLARHWPKB-UHFFFAOYSA-N 274.261 0.973 30 40 CCEB N#Cc1ccc(Br)cc1S(N)(=O)=O 88190182 SRJSRQSXJVGYHG-UHFFFAOYSA-N 261.100 0.968 30 40 CCEB CC/N=C(/NCC)NCc1cccnc1N1CCOCC1 97199645 YBGLVYKFPGGLGO-UHFFFAOYSA-N 291.399 0.993 30 40 CCEB Br/C(=N/N=c1\nn[nH][nH]1)c1ccncc1 5045704 WSTGRRRGPJCORP-UXBLZVDNSA-N 268.078 0.185 30 40 CCEB in-vitro O=c1[nH]c2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1 8914029 HPCRVEFDPGFOKV-LZYBPNLTSA-N 297.270 0.983 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)CN1C[C@@H](C(N)=O)CC[C@H]1C 69842677 ZMCRUJRLMOWOPU-XUJVJEKNSA-N 294.399 0.627 30 40 CCEB CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 14880616 HEGSGKPQLMEBJL-MQLXINIDSA-N 292.372 0.163 30 40 CCEB Cc1ccc(S(=O)(=O)/N=C(\O)NCCN(C)C)cc1 19680763 IBOSELGDFKRMLT-UHFFFAOYSA-N 285.369 0.749 30 40 CCEB N#CCC(=O)Nn1c(S)nc2ccccc2c1=O 425046 LWPIDONEXXMZLL-UHFFFAOYSA-N 260.278 0.669 30 40 CCEB C#CCNC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 18350499 GDOOABJTEZVQSO-HZMBPMFUSA-N 277.324 0.237 30 40 CCEB CSC(=N)N/N=C\[C@H](/C=N/NC(=N)SC)[N+](=O)[O-] 1559625650 JBHZBPGXXNZPJA-GSFWSUOVSA-N 291.362 0.378 30 40 CCEB CCC(=O)[C@@H](C)[C@]1(C(=O)OC)N=C(S)NC(=O)[C@H]1C#N 5781235 WBMCACIGUYAGTQ-QHMRUWFYSA-N 297.336 0.069 30 40 CCEB Nn1cnnc1N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 5511445 IBINGLNTVZLNMZ-UUILKARUSA-N 281.663 1.000 30 40 CCEB CC(C)N1C(=O)C[C@H](NC(=O)C#Cc2ccccc2)C1=O 101544769 NTOPQDBGZNMQKB-ZDUSSCGKSA-N 284.315 0.690 30 40 CCEB N#Cc1ccccc1NC(=O)CSc1ncn(N)n1 796578 AAMZVUIGMGKBEE-UHFFFAOYSA-N 274.309 0.594 30 40 CCEB N#C[C@H]1COCCN1C(=O)CNC(=O)c1cccs1 81739819 AHQFWMSTPIZPRE-VIFPVBQESA-N 279.321 0.229 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)CO 225652800 DFUKXFOYOMYCFU-QJPTWQEYSA-N 269.297 0.838 30 40 CCEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CC 95481316 XHZIUWLJHLRTEG-OWAWGWNRSA-N 290.410 0.903 30 40 CCEB N#Cc1cccnc1N1CC(Cn2ncccc2=O)C1 585601455 DAGWZQVFMQRACK-UHFFFAOYSA-N 267.292 0.646 30 40 CCEB CN(CCC#N)CCOc1ccc(S(N)(=O)=O)cc1 72311990 BDXNLTQGCVJEKV-UHFFFAOYSA-N 283.353 0.558 30 40 CCEB COc1cc(/C(N)=N/OCC(N)=O)cc(Cl)c1OC 49066053 ZRWKGTXUGXZUSS-UHFFFAOYSA-N 287.703 0.479 30 40 CCEB N#Cc1cccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)c1 218643389 MYZWFQRBOMZZRT-JTQLQIEISA-N 298.345 0.147 30 40 CCEB N#CCN1CCN(c2nnnn2-c2ccccc2)CC1 40511284 KVHCAHAJDMVKBI-UHFFFAOYSA-N 269.312 0.308 30 40 CCEB CCS(=O)(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)n1 1857794336 HHUPEQRNCHSJLQ-UHFFFAOYSA-N 286.162 0.380 30 40 CCEB N#Cc1ccc(C(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)cc1 107287278 YQQCZWZNNOASCN-AGIUHOORSA-N 260.293 0.420 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(CCOC)[C@@H](CC)C1 69840362 CQUPAWSGUBQKOA-KBPBESRZSA-N 283.416 0.720 30 40 CCEB COc1ccc(CNC[C@H]2CN(C)CCO2)cc1C#N 90714868 JSBGRNHJXVVMNB-AWEZNQCLSA-N 275.352 0.987 30 40 CCEB C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](O)CC[C@@H](C=O)[C@@H]21 252463660 PJDABWGWSDUIAM-DHAORYKASA-N 280.320 0.441 30 40 CCEB biogenic,in-vitro N#C[C@@H]1C(=O)N=C2NC(=N)NC(O)=C2[C@@H]1c1ccccc1 4945491 ROIKNUOBEJMLJI-DTWKUNHWSA-N 281.275 0.746 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1 3432399 GHQJHNMMOHIODQ-UHFFFAOYSA-N 293.348 0.444 30 40 CCEB C[C@H](C(=O)N(C)CCC#N)N1CC(n2cccn2)C1 71879080 BXFNPXJZCBGFIR-LLVKDONJSA-N 261.329 0.500 30 40 CCEB Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(N)=S)cc1 13739416 OKRKOQCAVLTVJS-UHFFFAOYSA-O 294.385 0.189 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2C(N)=O)c1 7304874 BBCUNSGLELQGLM-GFCCVEGCSA-N 293.348 0.587 30 40 CCEB C#C[C@H](C)OC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 96442468 JMCLSEISFPBCNW-JGVFFNPUSA-N 263.215 0.962 30 40 CCEB Cc1ccnc(N2CCN(c3nccnc3C#N)CC2)n1 1149467424 YOFXWQIHQLLSRN-UHFFFAOYSA-N 281.323 0.773 30 40 CCEB CCOc1c(CC)cnc2c1c(=O)n(CC#N)c(=O)n2C 9571789 DBPASGHXDDBCDP-UHFFFAOYSA-N 288.307 0.580 30 40 CCEB N#Cc1ccc(NN2C(=O)CCC2=O)c([N+](=O)[O-])c1 4310069 SDEXIZCBFWTZCL-UHFFFAOYSA-N 260.209 0.942 30 40 CCEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)C(C)(C)O 107256920 WLDPGSDEBONYJY-RWMBFGLXSA-N 283.368 0.966 30 40 CCEB C=CCNC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O 8985776 RMBSSLDCNGRFFM-UHFFFAOYSA-N 288.263 0.607 30 40 CCEB CCNC(=S)N/N=C/c1c(CO)cnc(C)c1O 5119774 YMMBWPPGAKWBSM-LHHJGKSTSA-N 268.342 0.406 30 40 CCEB CNC(=NC[C@@H]1CCCN(c2ncccn2)C1)NC 93882586 RCQUGPJKORSMQF-NSHDSACASA-N 262.361 0.488 30 40 CCEB C#CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 9479748 YCSWUYTVPWPGCF-MRXNPFEDSA-N 299.330 0.511 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@@H](CN)C1 70430909 KYQILJRLFGTKMI-LBPRGKRZSA-N 279.365 0.836 30 40 CCEB N#Cc1cnn(C(=O)c2ccc(-c3ccco3)[nH]c2=O)c1N 57556791 KDMAKGGQZRHMSL-UHFFFAOYSA-N 295.258 0.974 30 40 CCEB N#Cc1cccnc1N1CC[C@@H](N2CCOC2=O)C1 853807072 RUNMZRZXZFDROM-LLVKDONJSA-N 258.281 0.984 30 40 CCEB Cn1cc(C#N)c(=O)n(C[C@H](O)c2ccccc2F)c1=O 40497975 RECAFKFXAIKYSC-LBPRGKRZSA-N 289.266 0.291 30 40 CCEB CCOC(=O)c1c(C)c(=O)cnc2c(C#N)cnn12 1580593 LKYFEMNLYPYDQF-UHFFFAOYSA-N 258.237 0.446 30 40 CCEB C=C(C)CN(CC)C(=O)CN1CCC[C@@H]1C(=O)N(C)C 69350128 WRGRACPRDZQAAX-CYBMUJFWSA-N 281.400 0.964 30 40 CCEB COc1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1 3946795 CZYOXWRTRLVTMX-NTUHNPAUSA-N 259.269 0.928 30 40 CCEB C=CCCO[C@H](C)C(=O)N1CCN(C[C@@H](C)O)CC1 69978031 IBHTVVIDEVZJTI-CHWSQXEVSA-N 270.373 0.493 30 40 CCEB N=C1Cc2ncnn2C(N/N=C/c2ccc(F)cc2)=NN1 3772473 QOIASOKYWVTUKV-OMCISZLKSA-N 286.274 0.283 30 40 CCEB O=C(O)C[C@@H]1SC(/N=C/c2ccco2)=NNC1=O 1776066 ZLBMAPFVTVJYSY-AUEGDVLESA-N 267.266 0.676 30 40 CCEB CC#CC/N=C1/NC[C@H]2CN(C(=O)OC(C)(C)C)CCN12 97022617 JHFXRRBLIYPGMM-LBPRGKRZSA-N 292.383 0.890 30 40 CCEB C[C@H]1CN(C(=O)COc2cnc(C#N)nc2)C[C@@H](C)O1 330182015 GYOZBOXAOUUPTK-AOOOYVTPSA-N 276.296 0.363 30 40 CCEB CNC(=NCc1ccc(N2CCO[C@H](C)C2)nc1)NC 252485954 HFVDZPBMXATPTB-LLVKDONJSA-N 277.372 0.602 30 40 CCEB COC(=O)N[C@H]1C(=O)O[C@@H]([C@H]2OC2(C)C)C1(C)C 5662611 XGPPZUUSEKKFHH-BIIVOSGPSA-N 257.286 0.840 30 40 CCEB CC1=C2C(=C[C@](C)(CO)[C@@H]2O)C(=O)[C@@](C)(O)C12CC2 5766703 DDLLIYKVDWPHJI-MGPQQGTHSA-N 264.321 0.716 30 40 CCEB biogenic COc1ccc(OC)c(/C=N/Nc2nncn2N)c1 15081736 NRDCLMHDRBDLFR-AWNIVKPZSA-N 262.273 0.455 30 40 CCEB N#Cc1ccc(N2CC(C(=O)N3CCOCC3)C2)cc1 2298047867 NULZETUSKLJXKQ-UHFFFAOYSA-N 271.320 0.853 30 40 CCEB C[C@@H](N/C=C1\C(=O)Oc2ccccc2C1=O)C(=O)O 100916445 SHFCGMOIWFRGKS-WRDFDADTSA-N 261.233 0.735 30 40 CCEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCC(CO)CC1 46091067 XTFTYKPZHBOLRH-CQSZACIVSA-N 267.373 0.745 30 40 CCEB N/C(=N/O)c1nc(N2CCCC2)nc(N2CCCC2)n1 4615932 LYTDARULBIWMSD-UHFFFAOYSA-N 277.332 0.167 30 40 CCEB C=CCNC(=O)NC(=O)COC(=O)/C=C/c1ccco1 7062607 JHNYLWYILOFXRI-AATRIKPKSA-N 278.264 0.848 30 40 CCEB COCCNC(=O)[C@@H](C#N)[C@@H]1C(=O)N(C)c2ccccc21 61718765 ODNAVQKAJRSKGU-WCQYABFASA-N 287.319 0.649 30 40 CCEB COc1cc(/C=N/n2nnnc2N)cc(Cl)c1OC 135307 TUIZASKVVOWQRI-WLRTZDKTSA-N 282.691 0.808 30 40 CCEB C=CCc1c(C)nc(N2CCN(CC)CC2)[nH]c1=O 13611846 GCTXUQNVYGNKFQ-UHFFFAOYSA-N 262.357 0.949 30 40 CCEB C#Cc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1 23010102 CHXYHRNNOUZUKC-UHFFFAOYSA-N 269.260 0.157 30 40 CCEB Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21 204785 DXHWKFUITKTHPA-GIDUJCDVSA-N 256.269 0.351 30 40 CCEB C#CCN1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 12598734 XEWSDANHRLXMBZ-UHFFFAOYSA-N 294.376 0.635 30 40 CCEB CC1=C(I)C(=O)[C@H](C(=O)O)CN1 100190005 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N#Cc1ccc(OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1 9498961 VLLNBRNRTMZDRF-GFCCVEGCSA-N 287.319 0.661 30 40 CCEB NC(=S)N/N=C\c1nc2ccccn2c1[N+](=O)[O-] 5385911 GHKPWOHXPYVGOJ-WZUFQYTHSA-N 264.270 0.410 30 40 CCEB Cc1n[nH]c(=O)n(/N=C\c2ccc(Cl)cc2)c1=O 4552193 NBMGTDOMKUYCRF-MLPAPPSSSA-N 264.672 0.776 30 40 CCEB N#Cc1ccnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1 1888850053 BLDSHUYGTABXRT-GFCCVEGCSA-N 287.323 0.176 30 40 CCEB Cn1c(NCc2ccc(F)cc2)c(C#N)c(=O)n(C)c1=O 32869438 LMHFVJHNFKUHPK-UHFFFAOYSA-N 288.282 0.707 30 40 CCEB CS(=O)(=O)OC[C@@H]1CC=CC[C@H]1COS(C)(=O)=O 104149233 QXQBWEJTOQIKJY-UWVGGRQHSA-N 298.382 0.521 30 40 CCEB C=CCn1c(=O)oc(=O)c2cnc(SC)nc21 66323264 ZPNRFCJOJBFRIP-UHFFFAOYSA-N 251.267 0.653 30 40 CCEB Cc1nn(C)c(C)c1/C=N/N=C1\NC(=O)CS1 36621266 OMVUUTHFJRCCDG-NYYWCZLTSA-N 251.315 0.590 30 40 CCEB C[C@H]1CNCCN1S(=O)(=O)Cc1cccc(C#N)c1 54371582 LSQMWYDQUSRGPB-NSHDSACASA-N 279.365 0.682 30 40 CCEB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)NCCC#N)C2=O 31636211 ZPKRDZGTFSGZEY-IINYFYTJSA-N 292.339 0.517 30 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N#CC1(C#N)[C@H](c2ccccc2)C[C@@]2(O)C[C@]1(C#N)C(=O)N2 4565391 WSNLJOMJIFIAJH-DUVNUKRYSA-N 292.298 0.926 30 40 CCEB CCC12CN(CC#N)CC(C)(CN(CC#N)C1)C2=O 20625260 BSDZVJNHSXOQEM-UHFFFAOYSA-N 260.341 0.637 30 40 CCEB N/C(=N/Cc1ccccc1O)NCCCN1CCOCC1 71847229 KPOHBAOXSLRBOS-UHFFFAOYSA-N 292.383 0.519 30 40 CCEB C#CCNC(=O)N1CCn2c(nnc2C(F)(F)F)C1 95960816 QKKAAFUEOGYNJC-UHFFFAOYSA-N 273.218 0.455 30 40 CCEB C=CCN(CC(=N)N)S(=O)(=O)c1ccc(F)cc1 217351635 JVLQKNJOCRKXOO-UHFFFAOYSA-N 271.317 0.938 30 40 CCEB C[C@H]1SCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H]1C 96411327 XJCZVTIGIRURIN-RKDXNWHRSA-N 294.380 0.286 30 40 CCEB C#CC[C@H](CO)NS(=O)(=O)c1ccccc1CC 585142377 VAXXXSGZKYRDHI-GFCCVEGCSA-N 267.350 0.912 30 40 CCEB CC/N=C1/S[C@@H](CC(=O)NCC)C(=O)N1CC 100865662 MBCUQUPGBMTRRM-LVBPULCISA-N 257.359 0.852 30 40 CCEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc(F)cc1 100215413 RCOOLUBIRSDEAZ-STQMWFEESA-N 255.208 0.599 30 40 CCEB C[C@H]1CN(CC(=O)N[C@](C)(C#N)C2CC2)C[C@@H](C)O1 13165076 GFVPDXVJGCIAJB-UHIISALHSA-N 265.357 0.904 30 40 CCEB COc1ccccc1/C=N/N=C(\N)c1nonc1N 8553256 IXSVOSGIAUDNCR-MKMNVTDBSA-N 260.257 0.400 30 40 CCEB CCN(CCC#N)Cn1nc(CCC(N)=O)n(C)c1=S 49389402 HHYCQZOWPLGKOH-UHFFFAOYSA-N 296.400 0.562 30 40 CCEB N#Cc1cccc(C(=O)NC[C@H](O)Cn2ccccc2=O)c1 206889107 BZZQIUXEQSUNDK-AWEZNQCLSA-N 297.314 0.511 30 40 CCEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccco1 100196628 MEWWSIAZVDOAOG-ZMLRMANQSA-N 270.248 0.468 30 40 CCEB C[C@@H]1CCC[C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)C1 46484587 BPNYCDLNXPXMBG-ZJUUUORDSA-N 276.340 0.946 30 40 CCEB CC(C)(O)CN1CCN(c2ncccc2C#N)CC1 58377121 HVCVVVDNEWCNMX-UHFFFAOYSA-N 260.341 0.846 30 40 CCEB CCn1cc(C#N)c(=O)n(Cc2cccc(OC)c2)c1=O 10852056 UKHFVMCKOKYHHX-UHFFFAOYSA-N 285.303 0.958 30 40 CCEB CNC(=O)c1nc[nH]c1N/N=C(\C)c1nnn(C)c1C 4477894 JQLCKZUOHIMZNS-GIDUJCDVSA-N 276.304 0.042 30 40 CCEB N#CCN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CC1 65894901 RQZZHSGINYAZOW-UHFFFAOYSA-N 282.307 0.719 30 40 CCEB CC(=O)N1NC(=N)/C(=N\Nc2ccc(F)cc2)C1=N 5830676 AFWMSQOGMXUKOU-QNZUYYNSSA-N 262.248 0.915 30 40 CCEB Cc1n[nH]c(=N/N=C/c2ccc(Cl)cc2)n1N 408720369 MDZBIRIGZFUICK-AWNIVKPZSA-N 250.693 0.822 30 40 CCEB COCc1c(C#N)c(NCCO)nc(C)c1[N+](=O)[O-] 20075749 DEWIWJDGJWIVJU-UHFFFAOYSA-N 266.257 0.721 30 40 CCEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)c3csnn3)CCN2C1 1565549978 LPUQDVWWJWXNHF-GHMZBOCLSA-N 294.380 0.639 30 40 CCEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)N(CC#N)CC#N)OC2=O 351797 CWEKPXUPSQVBBT-KGLIPLIRSA-N 275.308 0.984 30 40 CCEB COc1ccc(CN/C(=N\O)c2nonc2N)cc1 12420707 RANWSJMGTBUZGJ-UHFFFAOYSA-N 263.257 0.586 30 40 CCEB COc1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2C)c1 100373561 ISNOVZQKCJFGRA-XNTDXEJSSA-N 291.336 0.925 30 40 CCEB CN1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 9485780 YFQWEHLBMRTNOO-KCFBSYFESA-N 290.410 0.759 30 40 CCEB N#CC1(NC(=O)Cn2nnc3ccccc32)CCC1 68924335 IWSGPPAOUJOGAE-UHFFFAOYSA-N 255.281 0.994 30 40 CCEB C#CCOC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1 44939401 QMYMDPSYKCBNJH-LBPRGKRZSA-N 271.276 0.283 30 40 CCEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1cnccn1 96245861 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C=CCNc1nc(-c2c(N)n(C)c(=O)n(C)c2=O)cs1 9645450 WRZXECXWNVCILY-UHFFFAOYSA-N 293.352 0.388 30 40 CCEB N#Cc1nn(-c2ccccc2)nc1N1CCOCC1 33834846 VCSSUUCJVDRDOZ-UHFFFAOYSA-N 255.281 0.976 30 40 CCEB C=CCN1C(=O)CO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]21 1565546650 BNPYKNMJTBIABC-NXEZZACHSA-N 268.288 0.113 30 40 CCEB CC[C@@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C#N 32776372 KYEAGWLFWNCORV-SSDOTTSWSA-N 280.353 0.957 30 40 CCEB Cc1cc(O)n([C@@H]2CCS(=O)(=O)C2)c(=O)c1C#N 62716034 MDURDWUDBXQQRV-MRVPVSSYSA-N 268.294 0.094 30 40 CCEB C[C@@H](C#N)CNS(=O)(=O)c1cccc2nonc12 89901351 CDVXEHWDJRNRIC-ZETCQYMHSA-N 266.282 0.661 30 40 CCEB CN1CCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)CC1 225869150 MOJOJKLYGQTYSX-CYBMUJFWSA-N 289.383 0.873 30 40 CCEB COC(=O)[C@H](C#N)[C@](C#N)(C(=O)OC)[C@H]1CCCCC1=O 247830676 LAFDIWSPDLEKEU-PKFCDNJMSA-N 292.291 0.741 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)Nc1ncnn1C 96474383 PSDHTZFLPZAOBG-UHFFFAOYSA-N 277.309 0.796 30 40 CCEB C=CCn1c(N)nnc1SCC(=O)NC1CC1 32779011 YRDLQUDUHMFVJV-UHFFFAOYSA-N 253.331 0.417 30 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ROXOAVFGLRICBO-SNVBAGLBSA-N 276.340 0.582 30 40 CCEB N/N=C(N)/C(=N/N)SCc1ccc([N+](=O)[O-])cc1 4712460 TUFRFAGONGMKKK-ZROIWOOFSA-N 268.302 0.331 30 40 CCEB CC1=CC(=O)C(N(C)[C@@H]2CCS(=O)(=O)C2)=CC1=O 3178826 YUTMGEVEGKNSCS-SECBINFHSA-N 269.322 0.087 30 40 CCEB O=C(NCCCN1CCOCC1)/C(=N\O)c1ccccc1 19849790 IGPVGOMICWRNDZ-VKAVYKQESA-N 291.351 0.703 30 40 CCEB CC(=O)N[C@H](C(=O)/N=C1/NCCS1)C1CCCC1 95944380 PVNYPMAHWXERMT-JTQLQIEISA-N 269.370 0.900 30 40 CCEB C#CCNS(=O)(=O)c1ccc(C)c(C(N)=O)c1 26759041 VICZRDCGTGBXGI-UHFFFAOYSA-N 252.295 0.005 30 40 CCEB N#Cc1nc(N)n(CCNC(=O)C2CCCC2)c1C#N 95990806 BGJLEMXBZSRCAB-UHFFFAOYSA-N 272.312 0.515 30 40 CCEB COc1cc(/C=N/NC(N)=S)c([N+](=O)[O-])cc1O 408730659 SXLRCOMCRWNEGQ-NYYWCZLTSA-N 270.270 0.476 30 40 CCEB Cc1ccc(N2C(=O)[C@H](C=NO)C(=O)NC2=S)cc1 408753948 OVDHGHKCYPNMMK-SECBINFHSA-N 277.305 0.819 30 40 CCEB C=C1C[C@@H](S(C)(=O)=O)C[C@]1(C#N)C(=O)OCC 96532246 QWTLAJPVMUATFL-MWLCHTKSSA-N 257.311 0.823 30 40 CCEB C#CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O 48384871 VDNZIYLFYQVONA-UHFFFAOYSA-N 267.288 0.660 30 40 CCEB Cc1nn(CC(=O)NCC(F)(F)F)c(=O)c(C#N)c1C 7025200 XAPRTBMHWVMUKS-UHFFFAOYSA-N 288.229 0.410 30 40 CCEB N#Cc1ccc(CNC(=O)CSCC(N)=O)c(F)c1 72275947 PWNAMKNBXQIMBS-UHFFFAOYSA-N 281.312 0.532 30 40 CCEB CC(C)(C)OC(=O)N[C@H](/C(N)=N/O)[C@@H]1CCCO1 70453708 CGOFOJQKKSSOPI-YUMQZZPRSA-N 259.306 0.805 30 40 CCEB N#Cc1ccc(N2CCO[C@@H](C(N)=O)C2)cc1Cl 78879406 JZFDHKAVRYMBHV-LLVKDONJSA-N 265.700 0.902 30 40 CCEB N#Cc1c(-c2ccccc2)nc(SCC(N)=O)[nH]c1=O 31773586 DEWSOYQTAXPNOB-UHFFFAOYSA-N 286.316 0.886 30 40 CCEB Cc1nc2nc(-c3cccnc3)nn2c(N)c1C#N 22126666 WKXBFWKYYFABCS-UHFFFAOYSA-N 251.253 0.949 30 40 CCEB C=CCNC(=O)CN1CCN(Cc2nccn2CC)CC1 65624300 QDBBFZYYLKOZES-UHFFFAOYSA-N 291.399 0.323 30 40 CCEB CN(C)CC(C)(C)CNS(=O)(=O)c1ccc(C#N)nc1 95939902 NPBBODHVVDQWNY-UHFFFAOYSA-N 296.396 0.819 30 40 CCEB C=CCNC(=O)CN(CC)S(=O)(=O)c1ccccc1 39985143 IYHOELSACAUJSN-UHFFFAOYSA-N 282.365 0.999 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)CO 225653155 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CC#CCCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C 97142125 PMGMOADTKAGRFB-UHFFFAOYSA-N 278.337 0.466 30 40 CCEB C#CC[C@H](NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(N)=O 89651384 YPIOEXBJMBOYFH-JTQLQIEISA-N 275.264 0.510 30 40 CCEB CCCN/C(N)=N/C[C@@H](O)COCc1ccccc1 72272471 PHXQOIVDJLTPPE-CYBMUJFWSA-N 265.357 0.878 30 40 CCEB CCOc1ccc(N/N=C2/C(=O)N(C)N=C2N)cc1 5959279 DJXOAFMIOHHBEE-XNTDXEJSSA-N 261.285 0.597 30 40 CCEB C=CCNC(=O)COc1ccc(-n2cnnn2)cc1 6293437 LVHWYWATTAZNHV-UHFFFAOYSA-N 259.269 0.343 30 40 CCEB CCOC(=O)c1nc2[nH]c(C)c(CCC#N)c(=O)n2n1 100069610 JZPDLWHMVQLUFE-UHFFFAOYSA-N 275.268 0.359 30 40 CCEB COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@H]2O)cc1 5675712 MJRMZSQDRXMWNA-LOTJYQEQSA-N 269.322 0.272 30 40 CCEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCO[C@H](CN(C)C)C1 69815863 WVVKWTGLXDMYLN-UKRRQHHQSA-N 296.415 0.303 30 40 CCEB CN(C)CC#CCNS(=O)(=O)c1cc(F)cc(F)c1 75164388 BLBALOIPTKKBBG-UHFFFAOYSA-N 288.319 0.808 30 40 CCEB C[C@@H]1COCCN1CC#CCN1CCOC[C@H]1C 330032943 VHBVBNYBMVBNHP-ZIAGYGMSSA-N 252.358 0.431 30 40 CCEB 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30 40 CCEB C=CCOC[C@H]1CN(S(C)(=O)=O)Cc2ccnn2C1 96189055 OREPGRKSMHCHII-NSHDSACASA-N 285.369 0.477 30 40 CCEB O=C(NCC#CCN1CCOCC1)NCc1cccs1 75164911 PXJFPKGTJZDKQX-UHFFFAOYSA-N 293.392 0.883 30 40 CCEB CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 7309381 HOHYNICQMDDKEF-UHFFFAOYSA-N 281.337 0.267 30 40 CCEB C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)CC(C)=C1C(=O)C=C(CO)[C@H]12 2061000289 VJQAFLAZRVKAKM-OLRMPSLUSA-N 276.288 0.283 30 40 CCEB CN([C@H]1CCN(c2ccc(C#N)cn2)C1)S(C)(=O)=O 1888844105 YNMRVUCLCQPPNS-NSHDSACASA-N 280.353 0.423 30 40 CCEB O=C(Cn1cc(C(=O)NO)nn1)Nc1ccccc1 40943670 DYDKNNOMJHTQIO-UHFFFAOYSA-N 261.241 0.036 30 40 CCEB 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]3C1(OCCO1)[C@@H]24 104284546 XAOXLOGVUALWOO-MKBDQBLWSA-N 284.333 0.072 30 40 CCEB COc1ccc(C(=O)/C=C2\NC[C@H](C)NC2=O)cc1 103815345 BIUMIPJSRCDANU-PPLKPFPSSA-N 260.293 0.870 30 40 CCEB CS(=O)(=O)O[C@H]1CC/C=C/CC[C@@H]1OS(C)(=O)=O 104135191 YTVWVUIPWAVZBM-OHINUGQQSA-N 298.382 0.806 30 40 CCEB CC(C)C/N=C1\NC(=O)[C@H](CC(=O)NC2CC2)S1 7715038 XOXOAMDXWUCJML-VIFPVBQESA-N 269.370 0.899 30 40 CCEB CCc1c(N)cc(C#N)n1CC(=O)N1CCOCC1 225859245 IOTBAUIPVLAUMR-UHFFFAOYSA-N 262.313 0.363 30 40 CCEB CCc1cnc(CC/N=C(/N)N2CCOCC2)s1 252503018 UXIYNVRITQXKFX-UHFFFAOYSA-N 268.386 0.895 30 40 CCEB CN(C)C(=NCCCNC(=O)C1CCC1)N(C)C 252511135 ZUWFXRHRVAULPN-UHFFFAOYSA-N 254.378 0.772 30 40 CCEB C[C@@H](O)CN1CCC(CN(C)CC(=O)NCCC#N)CC1 78777038 WOUDIBJLGOHABJ-CYBMUJFWSA-N 296.415 0.041 30 40 CCEB N#Cc1cccc(S(=O)(=O)NCC(=O)C2CC2)c1 95458385 KNUGAXHQTWPEFB-UHFFFAOYSA-N 264.306 0.816 30 40 CCEB COc1ccc(C2(C)[C@@H](C#N)C(=O)NC(=O)[C@@H]2C#N)cc1 1700538 NCIFFVQLHOASIA-RYUDHWBXSA-N 283.287 0.889 30 40 CCEB C[C@H](O)CN1CCC(CN(C)CC(=O)NCCC#N)CC1 78777035 WOUDIBJLGOHABJ-ZDUSSCGKSA-N 296.415 0.041 30 40 CCEB CNC(=O)C[C@H]1S/C(=N\CCc2ccccc2)NC1=O 12786697 CYKCANWPPJDJAX-LLVKDONJSA-N 291.376 0.953 30 40 CCEB O=C1Oc2ccccc2C(=O)/C1=C\NN1CCOCC1 5504994 YTNBPFLUTZWXJA-PKNBQFBNSA-N 274.276 0.509 30 40 CCEB Cn1c(N/N=C/c2ccc([N+](=O)[O-])o2)cc(=O)n(C)c1=O 4811670 XQQXZBFFXSIVDC-WUXMJOGZSA-N 293.239 0.031 30 40 CCEB COc1cc(OC)c(/C=N/N2CC(=O)NC2=O)c(OC)c1 8216871 SXZOFKQXZUUJNY-MKMNVTDBSA-N 293.279 0.598 30 40 CCEB C[C@@H]1CN(C(=O)COc2cnc(C#N)nc2)C[C@@H](C)O1 330182016 GYOZBOXAOUUPTK-NXEZZACHSA-N 276.296 0.363 30 40 CCEB C=CCNC(=S)N/N=C1\C(=O)Nc2ccccc21 5600912 BQLUKDWYKSFSFD-UHFFFAOYSA-N 260.322 0.993 30 40 CCEB C[C@@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 8724787 LKSLJATUTIQUIT-SECBINFHSA-N 262.313 0.334 30 40 CCEB CN(CCO)C[C@H](O)COc1ccc(C#N)cc1 37850366 XCWLHXRTSNSKPG-LBPRGKRZSA-N 250.298 0.222 30 40 CCEB CC(C)/N=C(/S)N[C@@]1(C)CCS(=O)(=O)C1 8682491 QLIRUCINFZPASQ-VIFPVBQESA-N 250.389 0.847 30 40 CCEB C#CCNC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O 9315149 KRNLKWZHRSLZDR-UHFFFAOYSA-N 291.351 0.771 30 40 CCEB C#CCN(CCS(C)(=O)=O)Cc1cccc(C)n1 96441744 FBZLAPLNZBAVHF-UHFFFAOYSA-N 266.366 0.870 30 40 CCEB C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1 88059655 NLHUCAPVTQXSCZ-SNVBAGLBSA-N 265.338 0.541 30 40 CCEB C#Cc1cccc(NC(=O)C(=O)N(C)CCC#N)c1 95985738 ZWURQDYXOBWHCK-UHFFFAOYSA-N 255.277 0.978 30 40 CCEB N#Cc1ccc([N+](=O)[O-])cc1N1CCN(CCCO)CC1 95407606 DEOCBKYGVCARLR-UHFFFAOYSA-N 290.323 0.971 30 40 CCEB Cn1c(/N=C/c2ccccc2)c(N)c(=O)n(C)c1=O 18058498 FDXOJVXKJGSYTD-OVCLIPMQSA-N 258.281 0.417 30 40 CCEB C=CCNC(=O)[C@@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1 30005589 VWPNZRRTLOMWTN-MRVPVSSYSA-N 260.297 0.959 30 40 CCEB Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@H](O3)[C@@H]3O[C@H]32)cc1 100253946 XIOHREILWINAMO-KIJLLGNVSA-N 298.316 0.591 30 40 CCEB Cn1nccc1/C=C/C(=O)c1c(O)[nH]c(=O)sc1=O 36621251 OSNLJNYHKMVVTN-NSCUHMNNSA-N 279.277 0.132 30 40 CCEB C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=N)N 5809948 NBYWHLCSDACJHM-VIZOYTHASA-N 278.272 0.782 30 40 CCEB CN(C)S(=O)(=O)/N=C(\N)Nc1nc2ccccc2o1 59428119 MTXGJOJXENGWBJ-UHFFFAOYSA-N 283.313 0.361 30 40 CCEB C[C@@H](C(=O)N(C)CCC#N)N1CC(n2cccn2)C1 71879078 BXFNPXJZCBGFIR-NSHDSACASA-N 261.329 0.500 30 40 CCEB C=C(Cl)Cn1cc([N+](=O)[O-])cc(C(N)=O)c1=O 24837461 HMIIHJAAZCNJTP-UHFFFAOYSA-N 257.633 0.608 30 40 CCEB C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@@H](O)[C@H]1C 104029719 WKZMDQXEUJZALS-JIQWVAHOSA-N 264.321 0.979 30 40 CCEB biogenic CC(C)n1nccc1NC(=O)Cn1c(N)nc(C#N)c1C#N 32760989 NXBBUBLXUNVPKW-UHFFFAOYSA-N 298.310 0.625 30 40 CCEB CC(=O)N[C@@H](CC(C)C)C(=O)ON1C(=O)CCC1=O 485573 QAQCFVLHBSMMOO-VIFPVBQESA-N 270.285 0.144 30 40 CCEB biogenic C=CCNC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 44896030 VBENXSXWSBGJRX-SNVBAGLBSA-N 277.246 0.862 30 40 CCEB Cc1[nH]c(NC(=O)CSc2nc(N)n[nH]2)c(C#N)c1C 15082955 NNHWWRXYZSDBRX-UHFFFAOYSA-N 291.340 0.934 30 40 CCEB CN(C)CCCNS(=O)(=O)c1cccc(C#N)c1 7374569 AMTPNDQQJZFBDT-UHFFFAOYSA-N 267.354 0.788 30 40 CCEB in-vitro CC(C)[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(N)=O 69656894 VGRKJHNUYNFACV-NSHDSACASA-N 299.327 0.486 30 40 CCEB C#C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1 5120814 OPGOMFIKUOUDTJ-CHWFTXMASA-N 256.298 0.652 30 40 CCEB [N-]=[N+]=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 15240391 SRTBZFBBSDPSOZ-UHFFFAOYSA-N 292.303 0.487 30 40 CCEB CN[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1 53203010 VOOOOEGRYZTVGD-GFCCVEGCSA-N 279.365 0.931 30 40 CCEB C#CCNC(=O)CNC(=O)N[C@@H](C)c1ccccc1 51305175 KYRUJKIQWICXPY-NSHDSACASA-N 259.309 0.796 30 40 CCEB N/C(=N/C[C@@H]1CCCO1)NC[C@@H]1COc2ccccc2O1 58154478 CLYSJGGRXHUCSV-NWDGAFQWSA-N 291.351 0.910 30 40 CCEB C=CCO[C@@H](C)C(=O)NN1C(=O)NC2(CCCCC2)C1=O 58418598 ZYUUPEQSTODKMM-JTQLQIEISA-N 295.339 0.863 30 40 CCEB C=CCNS(=O)(=O)c1cccc(C(=O)NOCC)c1 12909398 JAAVCBWTYUHDPH-UHFFFAOYSA-N 284.337 0.832 30 40 CCEB CNC(=O)[C@@H]1CN(Cc2ccc(F)c(C#N)c2)CCO1 97082059 DLBQAVXYNOQQCQ-ZDUSSCGKSA-N 277.299 0.644 30 40 CCEB Nn1cn[nH]c1=N/N=C\c1cccc(Br)c1 408974301 YTZAAJIAOYIFQL-XGICHPGQSA-N 281.117 0.622 30 40 CCEB CC1(C)CNC(=O)[C@H]1NS(=O)(=O)c1ccsc1C#N 585094191 OAJICMPPBFYIGE-SECBINFHSA-N 299.377 0.423 30 40 CCEB NC(=S)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 4469868 IOKYPDHGVZKBSG-JYOAFUTRSA-N 268.254 0.491 30 40 CCEB C#CCNC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 4970651 XLZHZZFFWWQPLC-SNVBAGLBSA-N 258.277 0.550 30 40 CCEB CCN(CC)C(=O)CN1C(=O)[C@H]2CC/C(=N/O)C[C@H]2C1=O 4866967 QXASWRYVCWWFSF-FPQVCSMYSA-N 295.339 0.470 30 40 CCEB C=CCn1cnnc1SCc1nc(N)nc(N)n1 14636730 BAKLGNCNBWCPGW-UHFFFAOYSA-N 264.318 0.106 30 40 CCEB C[C@H]1CN(c2ccc(C#N)cn2)CCN1C[C@@H](C)O 71859496 ZWXDZNVNCNWGOJ-NWDGAFQWSA-N 260.341 0.845 30 40 CCEB COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218068713 OPCTZNQDGWAFJW-QJPTWQEYSA-N 266.322 0.427 30 40 CCEB COC(=O)/C(=N/NC(N)=S)[C@H](C#N)c1ccccc1 17197136 KUZWBYBFQIVBHR-BNXJGPFFSA-N 276.321 0.656 30 40 CCEB CC(C)CCCn1c(O)c([S+](C)C)c(=O)[nH]c1=O 4593946 TYNVGCHRYIRJGX-UHFFFAOYSA-O 273.378 0.915 30 40 CCEB N#Cc1ccc(C(=O)NC(=S)N2CCOCC2)cc1 2649081 UIRUHCUNWMPFNF-UHFFFAOYSA-N 275.333 0.905 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CCNCC2)cc1 34781402 RVVNXHYCKKNCJC-UHFFFAOYSA-N 251.311 0.152 30 40 CCEB in-vitro CC(C)[C@@](C)(C#N)NC(=O)CN1CCC2(CC1)OCCO2 26934225 ZWSROMNITVNAGJ-CQSZACIVSA-N 295.383 0.880 30 40 CCEB CCCCNC(=O)NCCN/C(O)=C1/N=CC=CC1=O 102759748 ZMPHEANSSCNCIT-QXMHVHEDSA-N 280.328 0.612 30 40 CCEB Cc1nn(CC(=O)c2ccc[nH]2)c(=O)c(C#N)c1C 8342202 MLGBGAQOQMVAAM-UHFFFAOYSA-N 256.265 0.943 30 40 CCEB C=CCNC(=O)[C@H](C)NCC1CCN(C[C@@H](C)O)CC1 69514020 ZWQKAMDGNIQCBN-OLZOCXBDSA-N 283.416 0.360 30 40 CCEB C[C@H](SC[C@@H](O)CO)C(=O)Nc1ccccc1C#N 75094032 RLFZGKCIAFCMQU-ONGXEEELSA-N 280.349 0.972 30 40 CCEB Cn1cc(C[C@@H](CNc2ccc(C#N)cn2)C(N)=O)cn1 89755400 DHRVPFTYGLGASL-LBPRGKRZSA-N 284.323 0.443 30 40 CCEB Cc1nn(C)cc1/C=C/C(=O)c1c(O)[nH]c(=O)sc1=O 36619593 LVKVDBBRXHQIPT-ONEGZZNKSA-N 293.304 0.440 30 40 CCEB CCc1ccc2c(c1)/C(=N\NC(=S)NC)C(=O)N2 8446035 YDWLWNPKTXNFLJ-UHFFFAOYSA-N 262.338 0.999 30 40 CCEB COC(=O)c1ccn(-c2ccc(C(N)=NO)cc2)n1 1889024326 FVDVSVUXCXDBHT-UHFFFAOYSA-N 260.253 0.753 30 40 CCEB CCOC(=O)CN/N=C1\C(=O)N(C)c2ccccc21 4772614 FSVXELFKQUBWAZ-QINSGFPZSA-N 261.281 0.520 30 40 CCEB Cc1cccc(NN=C2C(=O)NC(=S)NC2=O)c1 180469 LREMMSQQMBMYCY-UHFFFAOYSA-N 262.294 0.294 30 40 CCEB Cc1cc2c(cc1C)n1c(=O)n(C)c(=O)c(C#N)c1n2C 1609067 AOMFMHYWMNYHII-UHFFFAOYSA-N 282.303 0.978 30 40 CCEB COc1cccc(/C=N\N=c2\[nH]c(C)cc(=O)[nH]2)c1OC 4879008 LNLSKBCODVOBTA-NVNXTCNLSA-N 288.307 0.963 30 40 CCEB N#Cc1ccc(CN2CCCN(CCC(N)=O)CC2)cc1 25304004 QFWLNHHTFBZZKH-UHFFFAOYSA-N 286.379 0.941 30 40 CCEB O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)OCO2 100362738 HQBZRXMGUFEPGE-UHFFFAOYSA-N 263.205 0.636 30 40 CCEB CC(=O)O/N=C1\C(=O)N(C(C)=O)c2ccc(F)cc21 4721531 AJESUCSXPHBVMG-KAMYIIQDSA-N 264.212 0.986 30 40 CCEB N#Cc1ccccc1N1C[C@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 217348252 XHORVXDSTBICDQ-FOCJUVANSA-N 296.282 0.929 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C#N 218476251 FXYZWHCEHIHHQP-TUAOUCFPSA-N 268.313 0.947 30 40 CCEB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639210 RWPROUMHEZFHMU-RWMBFGLXSA-N 295.316 0.428 30 40 CCEB C[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1 10681728 XLIRGUUSXNWUII-SNVBAGLBSA-N 266.322 0.968 30 40 CCEB COc1ccc(/C=N/CCOS(=O)(=O)O)cc1 20840371 RWJXBKIIKKTWBJ-DHZHZOJOSA-N 259.283 0.934 30 40 CCEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 8300006 AMMNFHDLXDGHTH-MELADBBJSA-N 279.384 0.925 30 40 CCEB biogenic,in-vitro Cn1c(N/N=C/c2cccs2)cc(=O)n(C)c1=O 4551690 YMXNPWMREYPIKK-KPKJPENVSA-N 264.310 0.592 30 40 CCEB Cc1nc(CN2CCN(c3nccnc3C#N)CC2)n[nH]1 97033578 OOPFXEALNLBNPJ-UHFFFAOYSA-N 284.327 0.097 30 40 CCEB CN(CC#CCNC(=O)c1cn(C)nn1)Cc1ccccc1 75165156 YWBJCMJEGVOFAD-UHFFFAOYSA-N 297.362 0.680 30 40 CCEB C=C(C)CC(NC(C)=O)(C(=O)OCC)C(=O)OCC 15106107 BXUSHPORVLKTKF-UHFFFAOYSA-N 271.313 0.954 30 40 CCEB CC1=NNC(=O)/C1=C\c1c(C)c(C#N)c(=O)n(C)c1O 5378138 RYRVFGIOWFGOCK-WTKPLQERSA-N 272.264 0.160 30 40 CCEB CN1CCN(c2nc(N)c(C#N)c(CC#N)c2C#N)CC1 142726 MPCILEPBLGWRFI-UHFFFAOYSA-N 281.323 0.225 30 40 CCEB N#Cc1cc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)ccc1F 71238983 DENYSQXMFQAWFZ-QMMMGPOBSA-N 298.295 0.793 30 40 CCEB N#Cc1ncn(Cc2nc3ccsc3c(=O)[nH]2)n1 14143559 NUIHJZDXTLYVOZ-UHFFFAOYSA-N 258.266 0.496 30 40 CCEB Cn1c(Nc2ccccc2)c(C#N)c(=O)n(C)c1=O 14203195 RPTCTNTYPQCRKA-UHFFFAOYSA-N 256.265 0.699 30 40 CCEB N#C[C@@H]1COCCN1C(=O)c1cccc(-n2cccn2)n1 96449687 GDLPHXOKNQXHKI-LLVKDONJSA-N 283.291 0.632 30 40 CCEB Cn1cc([C@@H](CO)NCCOc2ccc(C#N)cc2)cn1 95941435 FZRUUHOERCIEOV-OAHLLOKOSA-N 286.335 0.994 30 40 CCEB CN(C)CCCNC(=O)c1ccc(/C=N\O)[n+](C)c1 19720948 GYIDKOGHDPYABU-UHFFFAOYSA-O 265.337 0.001 30 40 CCEB CS(=O)(=O)NC1CCN(c2ccc(C#N)cn2)CC1 22373790 AAYFBMSKDGBKBH-UHFFFAOYSA-N 280.353 0.471 30 40 CCEB CCn1cc(-c2c(C#N)c(N)n(N)c(=O)c2C#N)c(C)n1 4744714 YNQOPEBXGMKPOY-UHFFFAOYSA-N 283.295 0.079 30 40 CCEB COc1cc(/C=N/Nc2cc[nH]c(=O)n2)ccc1O 4995590 XIVISBYWZDGUMO-VGOFMYFVSA-N 260.253 0.930 30 40 CCEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]13O[C@H]3[C@@H]2O 1772591366 AGQZHAMQUVKJSF-PFQUWBRWSA-N 296.363 0.921 30 40 CCEB N#Cc1cc(C(N)=S)c2n(c1=O)NC1(CCCC1)N2 5567043 SCOFWZQZCSPYLM-UHFFFAOYSA-N 275.337 0.593 30 40 CCEB COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1O 3947134 NDJJOTBKUOPRHC-AWNIVKPZSA-N 275.268 0.634 30 40 CCEB N#Cc1cccc(CNC(=O)c2ccc(=O)[nH]n2)c1 40498571 IHMVPRGYBFGRBS-UHFFFAOYSA-N 254.249 0.572 30 40 CCEB C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2 4520349 WHNYLXPXHTWQKV-UHFFFAOYSA-N 268.294 0.482 30 40 CCEB C=CCNC(=O)c1cc(NC(=O)C(C)C)n(C)n1 46089077 DJNFIYQTSJDGTL-UHFFFAOYSA-N 250.302 0.930 30 40 CCEB COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 225635282 OWCINVDXLUPTIV-AVGNSLFASA-N 281.333 0.708 30 40 CCEB COC[C@]1(C#N)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 242390263 AHCDMLBZUCATTL-KZZRWZIVSA-N 255.339 0.843 30 40 CCEB CN[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 53203012 TZMJDYPZGHNPOB-GFCCVEGCSA-N 279.365 0.931 30 40 CCEB Cc1ncsc1C(=O)NCCN=C(N(C)C)N(C)C 97212333 NXNSTCUJAIMCBU-UHFFFAOYSA-N 283.401 0.661 30 40 CCEB NC(=S)N/N=C/c1cnc(N2CCOCC2)s1 1392618 XNDXFZTYUSCPIK-WUXMJOGZSA-N 271.371 0.147 30 40 CCEB Cc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)cc1 19327892 IYOBEGCJWRIRMW-OMCISZLKSA-N 256.353 0.972 30 40 CCEB O=C1NC(=O)C(=NNc2ccc(OC(F)F)cc2)C(=O)N1 6414964 RYZIKMIRPJPIOF-UHFFFAOYSA-N 298.205 0.422 30 40 CCEB CC[C@H](C)n1cnc(S(=O)(=O)N2CCOC[C@@H]2C#N)c1 95415333 BHNNEPNMVGIKFK-QWRGUYRKSA-N 298.368 0.767 30 40 CCEB Cc1cc(C)c(-n2nc(C#N)c(=O)[nH]c2=O)c(C)c1 5640992 IKOAHHCNHYERAH-UHFFFAOYSA-N 256.265 0.718 30 40 CCEB N#Cc1cccc(N2CC[C@@H](N3CCOC3=O)C2)n1 853809424 NRXWLAVESBFHAS-LLVKDONJSA-N 258.281 0.984 30 40 CCEB N#Cc1cccc(N2CC[C@H](N3CCOC3=O)C2)n1 853809426 NRXWLAVESBFHAS-NSHDSACASA-N 258.281 0.984 30 40 CCEB CN1CCN(Cc2nc3ccccc3c(=O)n2CC#N)CC1 22030098 JQCWUEAUGIPBSH-UHFFFAOYSA-N 297.362 0.667 30 40 CCEB C=CCN[C@@H](CC(=O)Nc1ccc(O)cc1)C(=O)O 2481119 OKXLXKDVUPEFKQ-NSHDSACASA-N 264.281 0.950 30 40 CCEB NC(=S)N/N=C\C(=O)c1cccc([N+](=O)[O-])c1 6511814 QQHSKRJZLRRELL-WZUFQYTHSA-N 252.255 0.597 30 40 CCEB N#CCc1ccc(OC[C@H](O)CN2CCC[C@H](O)C2)cc1 44869304 DBYSCSVITOBSML-LSDHHAIUSA-N 290.363 0.949 30 40 CCEB C[C@@H](C#N)CN(C)Cn1nnc2ccccc2c1=O 58267641 FMDZYGSSPDHVJH-JTQLQIEISA-N 257.297 0.840 30 40 CCEB COc1cc(C(=O)NCC#N)cc(OC)c1OC 2171436 FVVJVTSODPWHBU-UHFFFAOYSA-N 250.254 0.966 30 40 CCEB biogenic Cc1nc(C)n(C[C@H]2CCCN2CC(=O)NCCC#N)n1 69491610 ROLXELFIDWFCPA-CYBMUJFWSA-N 290.371 0.389 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)NC(C)(C)CN 70430933 HRUBLWQMTNUPMD-UHFFFAOYSA-N 267.354 0.882 30 40 CCEB C=CCCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 89893941 JSHUGBFTGNJJOR-NEPJUHHUSA-N 258.387 0.414 30 40 CCEB CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CNC(=O)N1 89958945 RCXBXHKWIGQMJW-ZDUSSCGKSA-N 286.335 0.978 30 40 CCEB CC1=C[C@@H]2NC(=O)[C@@H](C)[C@H]1C(C#N)(C#N)C2(C#N)C#N 45069122 MXFZSVGGCKFIHX-DCAQKATOSA-N 265.276 0.764 30 40 CCEB COc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2C 12436486 XWUBGYRZQVXAIL-LCYFTJDESA-N 264.310 0.209 30 40 CCEB O=[N+]([O-])c1ccc(NN=C(CO)CO)c([N+](=O)[O-])c1 5063788 QPDZOBBTPQNZPW-UHFFFAOYSA-N 270.201 0.256 30 40 CCEB N#Cc1nc(N2CC[C@@H](S(N)(=O)=O)C2)ccc1Cl 79017047 KQCLAESFPHZOPF-SSDOTTSWSA-N 286.744 0.474 30 40 CCEB C=CCNC(=O)CCNS(=O)(=O)c1ccc(F)cc1 8325386 VSYUBPLDJBWABC-UHFFFAOYSA-N 286.328 0.796 30 40 CCEB Cc1n[nH]c(N/N=C/c2ccccc2[N+](=O)[O-])nc1=O 3901982 MDKPPXFRKFDTJY-WUXMJOGZSA-N 274.240 0.828 30 40 CCEB CC1(C)Cc2c(sc(NC(=O)C(N)=O)c2C#N)CO1 6759309 WLXMOYRFKHHHKW-UHFFFAOYSA-N 279.321 0.895 30 40 CCEB N#Cc1cc2c(nc1N1CC[C@@](F)(C(N)=O)C1)CCOC2 1888834388 DOECNWQWRBHVEK-AWEZNQCLSA-N 290.298 0.430 30 40 CCEB C=C(C)C(=O)N1CC2(C[C@H](NCCOC)CS2)C1 2056223940 IEAPMVWNHVBZPA-NSHDSACASA-N 270.398 0.885 30 40 CCEB C=CCN1CCC2(C1)CN(C(=O)c1cccc(=O)n1C)C2 1072969500 CHRZYURMQBFPOW-UHFFFAOYSA-N 287.363 0.719 30 40 CCEB C=C(C)CN(CC)C(=O)CN1CCN(C(C)=O)CC1 40468288 BVWABVJFPPCIDV-UHFFFAOYSA-N 267.373 0.575 30 40 CCEB COCCNC(=S)N/N=C/c1ccc(O)c(O)c1 3262775 IAWOOSJQFJPOMD-NTUHNPAUSA-N 269.326 0.542 30 40 CCEB CCn1cc(C#N)c(=O)n(Cc2cccnc2)c1=O 27815318 ZUWWZYWPRGICKJ-UHFFFAOYSA-N 256.265 0.345 30 40 CCEB N#Cc1ncn(CC(=O)Nc2ccc(Cl)cn2)n1 14143194 QFVKKMSVAPCXGR-UHFFFAOYSA-N 262.660 0.837 30 40 CCEB C/C(=N\N=C1/NC(=O)[C@@H](CC(=O)O)S1)c1cccnc1 4599545 BYAQYGIMMYGBPV-NEFPKRPYSA-N 292.320 0.868 30 40 CCEB C=CCNC(=O)COc1ncc(C)cc1[N+](=O)[O-] 75093497 NLTDGHNMFGSIPL-UHFFFAOYSA-N 251.242 0.979 30 40 CCEB CC[C@H]1S/C(=N/S(=O)(=O)c2ccc(N)cc2)NC1=O 4362866 HWLHTRJEOVHHTP-SECBINFHSA-N 299.377 0.955 30 40 CCEB Nc1ncnc(N/N=C/c2cccnc2)c1[N+](=O)[O-] 5446780 ZENPWEOUTQHTTB-PJQLUOCWSA-N 259.229 0.808 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)Cn1nnc2ccccc2c1=O 3617849 UXRZCPRPSKRPKQ-HNNXBMFYSA-N 299.334 0.846 30 40 CCEB N#C[C@]12C(=O)NC(=O)[C@]1(C#N)C2c1ccc2c(c1)OCO2 100218113 JBXMSNZVHARBGV-KBPBESRZSA-N 281.227 0.189 30 40 CCEB CS(=O)(=O)OCCCCOS(=O)(=O)CF 1644185 QIPRHWYRMXRBSM-UHFFFAOYSA-N 264.296 0.016 30 40 CCEB C#CCCCOc1cccc(C(=O)NCC(N)=O)c1 95452255 GIFOMIVMTQRUFU-UHFFFAOYSA-N 260.293 0.694 30 40 CCEB COc1cc(/C=N\n2nnnc2N)cc([N+](=O)[O-])c1OC 33725574 WGZFVQDEKBKNNK-XGICHPGQSA-N 293.243 0.063 30 40 CCEB COC(=O)CCSCc1csc(N=C(N)N)n1 39290824 LNBNICMKLBBRMB-UHFFFAOYSA-N 274.371 0.844 30 40 CCEB in-vitro CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1C 9577078 GRQZMMSNTOCSFN-XHPTYIOXSA-N 276.383 0.369 30 40 CCEB COc1ccc(C2[C@]3(C#N)C(=O)NC(=O)[C@@]23C#N)cc1OC 100215410 ORGUJBMWJOLBHO-HUUCEWRRSA-N 297.270 0.477 30 40 CCEB C=C(C)Cn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C 12647558 NIICEQBHLBJNEU-UHFFFAOYSA-N 296.352 0.084 30 40 CCEB CON(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58442154 PMBUCPMEGUDGAJ-UHFFFAOYSA-N 271.280 0.960 30 40 CCEB CN1CCN(CCS(=O)(=O)OCC(F)(F)F)CC1 19366789 CSZOWBTVOBLOGT-UHFFFAOYSA-N 290.307 0.143 30 40 CCEB C=CCNC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 3563794 YQXWHAQBQISSTL-IINYFYTJSA-N 279.340 0.789 30 40 CCEB CNC[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2)C1 71144772 BVOADJDYPRNVSD-GFCCVEGCSA-N 279.365 0.788 30 40 CCEB COc1ccccc1NC(=O)Cn1cnc(C#N)n1 14143063 XFVKDASNXCEFLN-UHFFFAOYSA-N 257.253 0.797 30 40 CCEB N#Cc1ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 37591114 GULKERUEFLHDGL-JTQLQIEISA-N 291.263 0.998 30 40 CCEB CN(/C(N)=N/Cc1ccc2c(c1)CCS2(=O)=O)C1CC1 195559373 VBGHGNNIGPWUTP-UHFFFAOYSA-N 293.392 0.925 30 40 CCEB C[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCN1 88059729 UCOGAJMXDLLWBU-LLVKDONJSA-N 279.365 0.682 30 40 CCEB CC(=O)OCCOCNC(=S)N/N=C/c1ccccn1 5663970 GCDZKGPWPAFNDS-OVCLIPMQSA-N 296.352 0.417 30 40 CCEB CCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 12175083 LUWOGYXFNOIZDP-VIFPVBQESA-N 270.372 0.710 30 40 CCEB COc1cc(N2CCOCC2)ccc1/C=N/NC(N)=S 34068 VLPRUSHWXDMSRA-OQLLNIDSSA-N 294.380 0.699 30 40 CCEB C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)NC(N)=O 3520963 MSBGZVJHTVXTCR-ZETCQYMHSA-N 261.237 0.298 30 40 CCEB N=C(N)NCCC[C@H](/N=C\c1ccccc1O)C(=O)O 104087995 GYRJODOKCJMEPZ-QBHXNYKNSA-N 278.312 0.528 30 40 CCEB C/N=C1/S[C@H](CC(=O)NCCCOC)C(=O)N1C 14730248 HXYXZJCDPHATMS-MDBUJETNSA-N 273.358 0.089 30 40 CCEB C#CCCN1CCN([C@@H](C)C(=O)N(C)C(C)C)CC1 95989347 APCIUEMXSWGFSM-AWEZNQCLSA-N 265.401 0.883 30 40 CCEB Cc1ccc(S(=O)(=O)OC[C@@H]2CNC(=O)CO2)cc1 141249542 MLXROPSDWNFIQB-JTQLQIEISA-N 285.321 0.215 30 40 CCEB C/C(=N\NC(N)=S)c1cnc(N(C)C)nc1C 4566586 RDNOGNAXAUMZTC-VGOFMYFVSA-N 252.347 0.408 30 40 CCEB CC(=O)C1=C(O)C(=O)N(C[C@@H](C)O)[C@@H]1c1cccnc1 82360 XYSJAATVDLEQTM-PRHODGIISA-N 276.292 0.747 30 40 CCEB COc1cc([C@@H]2NC(=O)C(O)=C2C(C)=O)ccc1O 4453232 PNRPGJABVZIYRX-NSHDSACASA-N 263.249 0.973 30 40 CCEB C/C(=N\O)C(=O)NCCNC(=O)c1cc2ccccc2[nH]1 7871670 YMNQNWKSWVMWFZ-GIJQJNRQSA-N 288.307 0.864 30 40 CCEB CNC(=S)N(C)/N=C\C(C)=N\N(C)C(=S)NC 18194464 LFELXHMORFJORW-VOFKWTQNSA-N 274.419 0.220 30 40 CCEB N#Cc1ncn(C[C@H](O)CN2CCc3ccccc3C2)n1 95438899 MFTAPEOSMMOSKG-CQSZACIVSA-N 283.335 0.569 30 40 CCEB C=CCNS(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1 35311124 RWKJCWWASYOSBJ-UHFFFAOYSA-N 295.324 0.135 30 40 CCEB C/N=C(/NC)NCCN1CCN(Cc2ccccc2)CC1 58157801 LXIUPQYCGLAMOS-UHFFFAOYSA-N 289.427 0.599 30 40 CCEB CCOCC(=O)Oc1ccc(/C=N\NC(N)=S)nc1 17020918 JIGAKJNGMYEKJA-RZNTYIFUSA-N 282.325 0.191 30 40 CCEB COC(=O)[C@@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCC1=O 85409269 LAFDIWSPDLEKEU-RULNRJAQSA-N 292.291 0.741 30 40 CCEB CCCS(=O)(=O)NC1CCN(CCC#N)CC1 30534177 NMXFZQJYCHBKGL-UHFFFAOYSA-N 259.375 0.694 30 40 CCEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 101469790 QNVPVLCPFMZGLB-ZUQJNVCHSA-N 262.356 0.123 30 40 CCEB CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1 3520965 CREIFVHHYAEIBO-SECBINFHSA-N 289.291 0.949 30 40 CCEB CC(=O)Nc1ccc(C(=O)/C=N\NC(N)=S)cc1 17063950 OSFDJBIVHUEAND-MLPAPPSSSA-N 264.310 0.647 30 40 CCEB N#Cc1cccc(C(=O)N2CC(N=c3cccn[nH]3)C2)c1 585149095 VIIAEPBYSPLLGI-UHFFFAOYSA-N 279.303 0.707 30 40 CCEB C=C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O 4896357 YFMJLTHYGUPVCU-RBXMUDONSA-N 264.299 0.394 30 40 CCEB O=C(C[N+](=O)[O-])c1cccc(C(=O)C[N+](=O)[O-])c1 100368106 DWNLEPKNWYSCCZ-UHFFFAOYSA-N 252.182 0.605 30 40 CCEB Cc1nnc(N2CCO[C@H](CN(C)C)C2)c(C#N)c1C 69737510 IGDUHLKFNJNFJP-GFCCVEGCSA-N 275.356 0.732 30 40 CCEB Cn1ncnc1SCC(=O)N[C@](C)(C#N)C1CC1 97113942 RVPSYZJNCPEDGI-LLVKDONJSA-N 265.342 0.716 30 40 CCEB C[C@H]1CN(C(=O)COc2cnc(C#N)nc2)C[C@H](C)O1 330182017 GYOZBOXAOUUPTK-UWVGGRQHSA-N 276.296 0.363 30 40 CCEB O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccccc1 19319371 FYFDJTHLFJOHDO-UHFFFAOYSA-N 259.333 0.378 30 40 CCEB C=CCN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O 1565545096 XRBWUXNKMOHXKH-QSLWVIQJSA-N 290.363 0.372 30 40 CCEB C#CCNC(=O)[C@@H]1C(=O)N(Cc2ccccc2)N=C1C 102094254 VJIWTURSVXGJTM-CYBMUJFWSA-N 269.304 0.770 30 40 CCEB Cc1nn(CC(=O)c2cccn2C)c(=O)c(C#N)c1C 27944931 DZDMQMRZVNLYKM-UHFFFAOYSA-N 270.292 0.953 30 40 CCEB N#CCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1 48323249 RJYUOJOKGCMBPX-UHFFFAOYSA-N 270.266 0.282 30 40 CCEB C=CCNC(=O)[C@@H](C)NCC1CCN(C[C@@H](C)O)CC1 69514026 ZWQKAMDGNIQCBN-CHWSQXEVSA-N 283.416 0.360 30 40 CCEB COC(=O)[C@H]1[C@H](O)CCCN1Cc1ccc(C#N)o1 188781900 FKSQQIZGCRUIQX-VXGBXAGGSA-N 264.281 0.650 30 40 CCEB C[C@H]1COCCN1c1ncnc2c1cnn2CCC#N 65520671 PSBCJQXADZYQPH-JTQLQIEISA-N 272.312 0.965 30 40 CCEB C=CCNC(=O)C[C@H]1CSc2nc(C)cc(=O)n21 14031482 KISAOHHLWJERDD-VIFPVBQESA-N 265.338 0.891 30 40 CCEB C=CCCO[C@@H](C)C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1 76044861 AECVYPRJZKOHSI-CMPLNLGQSA-N 294.355 0.994 30 40 CCEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 6468738 WGEDDZRKAVOPBL-SECBINFHSA-N 286.328 0.795 30 40 CCEB N#Cc1ccc(NC(=O)N[C@@H]2CCC(=O)NC2)cc1 58215209 DDXJCCSNLMAZQM-LLVKDONJSA-N 258.281 0.958 30 40 CCEB N#Cc1cn(CCN2CCc3ccccc3C2)c(=O)nc1O 48229390 DQGIHHZQSFBRMG-UHFFFAOYSA-N 296.330 0.879 30 40 CCEB CCOc1cc(C#N)ccc1O[C@H](C)C(=O)NC(N)=O 6540809 PMSQYBPUMSBHKK-MRVPVSSYSA-N 277.280 0.919 30 40 CCEB C#CCOc1ccc(C(=O)NCCc2nc[nH]n2)cc1 83812713 AIKGREBKOBMCCY-UHFFFAOYSA-N 270.292 0.789 30 40 CCEB C=CCN1/C(=N/C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 8554610 MPWCLEKZJVNRIA-JQWSCHMGSA-N 299.377 0.183 30 40 CCEB C/N=C(/NCc1ccc(OCCOC)nc1)NC1CC1 95947705 VBVSUIIMRYQBLV-UHFFFAOYSA-N 278.356 0.934 30 40 CCEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(N)=O 89505524 DTGMLJUWGNVSMW-UHFFFAOYSA-N 272.264 0.466 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C#N 218141779 LYOSOTNYGDCADS-XQQFMLRXSA-N 294.332 0.537 30 40 CCEB C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 71542762 XRYKOWAMCZDBLA-QMMMGPOBSA-N 282.321 0.870 30 40 CCEB C#CCN1C(=O)N[C@@]2(CC(C)(C)OC2(C)C)C1=O 95944294 UPSNIEGRIGBNHY-ZDUSSCGKSA-N 250.298 0.888 30 40 CCEB C#CC[C@](CC(=O)OCC)(NC(=O)O)C(=O)OCC 255188102 IOGSMPCJLXVISY-GFCCVEGCSA-N 271.269 0.532 30 40 CCEB Cc1cccc(S(=O)(=O)N(C)C[C@@H](C)O)c1C#N 96008615 AJUAEDUURVALQI-SNVBAGLBSA-N 268.338 0.868 30 40 CCEB N/C(=N\O)c1c(F)c(F)c(/C(N)=N/O)c(F)c1F 16082816 QOQSTVKYDXETKW-UHFFFAOYSA-N 266.154 0.432 30 40 CCEB C[C@@H]1CN(c2nccc(C#N)n2)CCN1Cc1cnn(C)c1 2298031345 QAJDSERIPUFKGZ-GFCCVEGCSA-N 297.366 0.792 30 40 CCEB N#CC1(NC(=O)CN2CCn3ccnc3C2)CCCC1 97201651 OQLDUONBFWVHPG-UHFFFAOYSA-N 273.340 0.651 30 40 CCEB CCOC(=O)C1=C(N)N=C(C(C#N)C#N)[C@H](C#N)C1 101461300 UZUQABCYUFWCSU-ZETCQYMHSA-N 257.253 0.368 30 40 CCEB C[C@@H](CN1CCOCC1)OC(=O)c1c[nH]c(C#N)c1 97107126 JBONKEUQEWPGQM-JTQLQIEISA-N 263.297 0.764 30 40 CCEB C[C@@H](C#N)OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 10375636 ZJSTUJTZOQZYFW-VIFPVBQESA-N 287.275 0.807 30 40 CCEB COCC/N=C(/N)NCCCc1nc(C)cs1 66246744 MMRZHZMEKRIQLX-UHFFFAOYSA-N 256.375 0.935 30 40 CCEB COc1cc(/C=N\NC(=N)NO)cc(OC)c1OC 31853829 BIYKJGCGIDZTGT-MLPAPPSSSA-N 268.273 0.549 30 40 CCEB CCCCCCCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 77293258 HPEGNLMTTNTJSP-PPCPHDFISA-N 294.413 0.490 30 40 CCEB in-vitro CN(CCC#N)S(=O)(=O)NCc1cccs1 28083155 XEXHKJCCTUAVET-UHFFFAOYSA-N 259.356 0.928 30 40 CCEB C=CCNC(=O)[C@H](C)NCC1CCN(C[C@H](C)O)CC1 69514017 ZWQKAMDGNIQCBN-STQMWFEESA-N 283.416 0.360 30 40 CCEB C[C@@H](CO)N1CCN(c2cc([N+](=O)[O-])ccc2C#N)CC1 75094330 JUDTWSYFKGHWBH-NSHDSACASA-N 290.323 0.969 30 40 CCEB Cn1c(/C=C/CO)c(CO)c2c1C(=O)C=C(N1CC1)C2=O 1536777 MXPOCMVWFLDDLZ-NSCUHMNNSA-N 288.303 0.101 30 40 CCEB investigational C=CCOC[C@@H]1CN(C(=O)C2CC2)Cc2nnn(C)c21 2055750579 HCUOORFKRXJCKS-NSHDSACASA-N 276.340 0.854 30 40 CCEB CN([C@H]1CCN(c2ccc(C#N)nc2)C1)S(C)(=O)=O 1888844675 XTMJIBNXVWWUIW-LBPRGKRZSA-N 280.353 0.423 30 40 CCEB COc1ccc2c(=O)c(/C=N/NC(N)=S)coc2c1 530288 FGVNOXQRWCLSNC-LHHJGKSTSA-N 277.305 0.969 30 40 CCEB Cn1c(/N=C\c2ccccc2)c(N)c(=O)n(C)c1=O 104070422 FDXOJVXKJGSYTD-NVNXTCNLSA-N 258.281 0.417 30 40 CCEB 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COCCN/C(N)=N/CCc1cccc(OC)c1 225528803 OXTDDXKSCNXHQQ-UHFFFAOYSA-N 251.330 0.788 30 40 CCEB CCS(=O)(=O)N(C)CC(=O)Nc1cccc(C#N)c1 175711975 TYIOOXPSDMNJKW-UHFFFAOYSA-N 281.337 0.778 30 40 CCEB CCc1nnc(N/N=C/c2ccc(O)c(OC)c2)n1N 4973986 JURYGFGYCTVPKS-VGOFMYFVSA-N 276.300 0.715 30 40 CCEB O=c1cn[nH]c(=S)n1/N=C/c1cc([N+](=O)[O-])ccc1O 1789193 DCTGBQDBPZJAIL-UUILKARUSA-N 293.264 0.797 30 40 CCEB Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1cccs1 54362866 BEBKTSSGAUONKK-UHFFFAOYSA-N 296.328 0.929 30 40 CCEB CS(=O)(=O)N1CCN(c2ccc(N)cc2C#N)CC1 62084170 HOARPPMSUICWCK-UHFFFAOYSA-N 280.353 0.222 30 40 CCEB COc1ccnc(N2CCN([C@H](C)CC#N)CC2)n1 49000584 HDUSCMHJDQAOBA-LLVKDONJSA-N 261.329 0.909 30 40 CCEB C#CCNC(=O)CSc1nnc(N2CCOCC2)s1 49048927 HRRINTBBAZLJNB-UHFFFAOYSA-N 298.393 0.216 30 40 CCEB Nn1cnnc1N/N=C/c1c[nH]nc1-c1ccc(F)cc1 4171229 VAICIOUOSLUBQT-OMCISZLKSA-N 286.274 0.967 30 40 CCEB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CC/C(O)=N/c1ncn[nH]1 7702381 STSNSLGZWYWJFG-IUCAKERBSA-N 289.295 0.734 30 40 CCEB 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N#CCN(C(=O)c1cccc(-n2cnnn2)c1)C1CC1 49425744 MDBFPDKWOLEGSE-UHFFFAOYSA-N 268.280 0.790 30 40 CCEB NC(N)=N/N=C(\C[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 17285094 LYIQDPDGSMFRRQ-GHRIWEEISA-N 299.314 0.560 30 40 CCEB C=C(C)CN(CC)C(=O)CN1C(=O)NC(C)(C)C1=O 8132751 JZPOGDYPOHFTLS-UHFFFAOYSA-N 267.329 0.741 30 40 CCEB O=C(ON1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccccc1 104132160 DVUMOURGLRGXST-BJDJZHNGSA-N 285.255 0.697 30 40 CCEB N=C(N/N=C\c1ccc2ccccc2n1)N[N+](=O)[O-] 104139476 BDAUBBGKMJBSKS-QPEQYQDCSA-N 258.241 0.874 30 40 CCEB C#CCN(Cc1cc(C)on1)[C@H]1CCS(=O)(=O)C1 66538868 JGSIHAWPQCGAPP-LBPRGKRZSA-N 268.338 0.605 30 40 CCEB CC#CCN1CCN([C@H](C)C(=O)N2CCCC2)CC1 88596173 MXCDSRGZRZYWBO-CQSZACIVSA-N 263.385 0.638 30 40 CCEB C#CCOCC(COCC#C)(COCC#C)COCC#C 15785338 PBIYZQCDULGYAW-UHFFFAOYSA-N 288.343 0.572 30 40 CCEB in-vitro O=C[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O 100932227 SNAWOOWLKPWJSJ-MRVPVSSYSA-N 282.708 0.903 30 40 CCEB C[N+]1(C)CCC[C@H](C#CC[N+]2(C)CCOCC2)C1 1843147 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C=CCn1c(N)nnc1SCC(=O)NCC(F)(F)F 45023152 JSPJHIOUPKISQL-UHFFFAOYSA-N 295.290 0.817 30 40 CCEB N#Cc1cccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)c1 48473492 HFTQZYIUOQGXNO-NSHDSACASA-N 279.321 0.867 30 40 CCEB CS(=O)(=O)/N=C(\O)CCc1nc(-c2ccccn2)no1 48487497 HOQLDJJUFZLXRF-UHFFFAOYSA-N 296.308 0.980 30 40 CCEB C#CCOC(=O)c1c[nH]n2c1nc(=O)c1ccccc12 101120389 FOXPYVWGRRXATK-UHFFFAOYSA-N 267.244 0.966 30 40 CCEB CCOC(=O)[C@H]1S/C(=N\C(=N)N[N+](=O)[O-])N=C1C 16957291 BQIQGRUZQOXCRZ-REOSVDGBSA-N 273.274 0.198 30 40 CCEB S=C(N/N=C/c1ccncc1)N1CCOCC1 3210970 CHPFULKODLYFHA-UKTHLTGXSA-N 250.327 0.622 30 40 CCEB COCCOCCCNS(=O)(=O)c1cccc(C#N)c1 48381827 RAOYODBYKHFMSC-UHFFFAOYSA-N 298.364 0.890 30 40 CCEB CC(C)[C@@](C)(C#N)NC(=O)Cn1nnc2ccccc2c1=O 3617847 UXRZCPRPSKRPKQ-OAHLLOKOSA-N 299.334 0.846 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1 888107088 ZLHZYZYSLMYWFM-UHFFFAOYSA-N 289.320 0.395 30 40 CCEB C#CCNC(=O)[C@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1 30005752 NTDXNSDWNNQXPD-QMMMGPOBSA-N 258.281 0.406 30 40 CCEB Cc1nnc(SCC(=O)NC2(C#N)CCCCC2)n1N 32910285 GZEZNKZUUKUISO-UHFFFAOYSA-N 294.384 0.735 30 40 CCEB CCOC(=O)C1(C(=O)OCC)COC(=O)[C@@]2(CC)O[C@@H]12 1708160 FXLWUHNCIBYDRS-SDBXPKJASA-N 286.280 0.203 30 40 CCEB C=CCNC(=S)N([C@H]1CCS(=O)(=O)C1)N(C)C 4263638 YLGZSTSCXPXLBQ-VIFPVBQESA-N 277.415 0.013 30 40 CCEB O=C(C[n+]1ccccc1)N[C@H](O)C(Cl)(Cl)Cl 6567675 MJLURXPLXRRWRU-MRVPVSSYSA-O 284.550 0.779 30 40 CCEB NC(=O)C1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 100971160 JPUYWHKKSZUNBX-AOBOSZRZSA-N 251.330 0.812 30 40 CCEB C#CCOC(=O)CCn1ncc(=O)c2ccccc21 49005522 GANVHQKWRQFHSY-UHFFFAOYSA-N 256.261 0.963 30 40 CCEB C#CCN1CCN(C(=O)CN2CCC[C@@H]2CCCO)CC1 96451997 MRIXAWJKZFYPTC-OAHLLOKOSA-N 293.411 0.001 30 40 CCEB C=CCNS(=O)(=O)c1cccc(C(=O)N(C)C)c1 68899325 PQCNVIRCPDZJHP-UHFFFAOYSA-N 268.338 0.853 30 40 CCEB C=CCNC(=O)CN1CCC[C@H](CNC(=O)C(C)C)C1 69417376 YAOTULHHBVQEBU-CYBMUJFWSA-N 281.400 0.773 30 40 CCEB Cn1nc2c(cc1=O)CN(c1ccc(C#N)cn1)CC2 72302205 JUXSHYNVJDPHJE-UHFFFAOYSA-N 267.292 0.610 30 40 CCEB C[C@H]1CN(C)CCN1CC(=O)N(CCC#N)CCC#N 89938915 KTMLBGITZCDRIQ-ZDUSSCGKSA-N 277.372 0.278 30 40 CCEB N#CCC(Br)(Br)C(N)=O 16696667 MLQBZPKXXHILCJ-UHFFFAOYSA-N 255.897 0.871 30 40 CCEB C=CCn1c(N(CC)CC)nc2c1c(=O)n(C)c(=O)n2C 287521 PQYZSDSQDJNLDL-UHFFFAOYSA-N 291.355 0.466 30 40 CCEB COc1ccc(/C=c2/s/c(=C\C#N)n(C)c2=O)cc1 33531098 HBNLUXGSTINEBD-MCSGJTQASA-N 272.329 0.588 30 40 CCEB C[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)C[C@@H](C)O1 13165074 GFVPDXVJGCIAJB-WDMOLILDSA-N 265.357 0.904 30 40 CCEB COCCN1C(=O)C[C@H](C#N)[C@H]1c1cnn(C)c1C 98095351 YGMVROKUQGOPIC-MFKMUULPSA-N 262.313 0.788 30 40 CCEB CC(=O)N1CCN(c2ccc(C#N)c(C(=O)O)c2)CC1 169805438 CPUKYNMYVWJLIT-UHFFFAOYSA-N 273.292 0.925 30 40 CCEB COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 5675706 MJRMZSQDRXMWNA-KGKZPBIOSA-N 269.322 0.272 30 40 CCEB NC(N)=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 102037039 JCMSZFUFFQJKAK-UHFFFAOYSA-N 270.161 0.316 30 40 CCEB C=CCN1/C(=N\C(=O)CC)S[C@H]2CS(=O)(=O)C[C@@H]21 101224922 SKBULNHCEGPGGB-WKXNROIISA-N 288.394 0.679 30 40 CCEB COC(=O)c1sccc1-n1cc(C#N)c(=O)[nH]c1=O 3883340 DRBNOTRZKNVMGE-UHFFFAOYSA-N 277.261 0.246 30 40 CCEB COc1ccc(/C=N/N(C)c2cc(=O)n(C)c(=O)[nH]2)cc1 4059851 COYKSOPJHLZTBA-OQLLNIDSSA-N 288.307 0.553 30 40 CCEB C=C(C)CN/C(N)=N/C[C@H](C)CN1CCCC1=O 75583784 VRBPCJBMGFGPNE-NSHDSACASA-N 252.362 0.725 30 40 CCEB NC(=S)N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 16383204 BZANZCOFSVEZFC-XCVCLJGOSA-N 285.241 0.376 30 40 CCEB N=C(N)N/N=C/c1cc(Br)ccc1O 1723502 JKMRTOXAVNFSJT-UUILKARUSA-N 257.091 0.972 30 40 CCEB C=CCNC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O 16277626 IPZYMUQPKQCADR-UHFFFAOYSA-N 277.255 0.945 30 40 CCEB N#Cc1cccnc1N1CCC(N2CC[C@@H](O)C2)CC1 596540886 VPEOJEKKBZLYSI-CQSZACIVSA-N 272.352 0.989 30 40 CCEB C=CCn1c(N)nnc1SCC(=O)NC(C)C 32779012 AKTGEYMSIIVLGE-UHFFFAOYSA-N 255.347 0.663 30 40 CCEB NNC(=S)N/N=C\C(=C\Nc1ccccc1)[N+](=O)[O-] 104295581 SXAZVCXUGBVCNA-ZWFIOTKDSA-N 280.313 0.540 30 40 CCEB COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1O 11363352 WKALHYDZUQQREG-AWNIVKPZSA-N 275.268 0.634 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(C[C@H](O)C(C)(C)C)CC1 69627892 VGIRSGIRECKBAV-KBPBESRZSA-N 297.443 0.702 30 40 CCEB C=CCn1c(=O)[nH]c(C(=O)O)c(CN2CCCC2)c1=O 222653611 LTRKVXJCNWCFHZ-UHFFFAOYSA-N 279.296 0.017 30 40 CCEB C#CCNC(=O)CNC(=O)c1cccc(Br)c1 21903417 ADWAHGDDFUSYRX-UHFFFAOYSA-N 295.136 0.928 30 40 CCEB O=S(=O)(CF)OCCCCOS(=O)(=O)CF 1623091 ISIGLRLLIAZYJG-UHFFFAOYSA-N 282.286 0.313 30 40 CCEB Cc1nnc(N/N=C\c2ccc([N+](=O)[O-])o2)nc1O 8652645 HOLJAJCUZJZLJK-WMZJFQQLSA-N 264.201 0.833 30 40 CCEB COC(=O)C1CCC(C(=O)ON2C(=O)CCC2=O)CC1 114174165 UTLSJGBTNAGAMG-UHFFFAOYSA-N 283.280 0.573 30 40 CCEB C=CCNC(=O)CN1C=Nc2ccccc2S1(=O)=O 58289369 RNKTUOLGYYNNHR-UHFFFAOYSA-N 279.321 0.653 30 40 CCEB NC(=O)c1ccc(-c2ccc(/C=N/n3nnnc3N)o2)cc1 4699057 YUBZBVMDEUPWOU-FRKPEAEDSA-N 297.278 0.496 30 40 CCEB CC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(C)[C@@H](O)C1=O)[C@@]31CO1 229765344 RSFFUWNYMOEBFP-XMNQTZONSA-N 280.320 0.190 30 40 CCEB biogenic,in-vitro O=S1(=O)N/C(=N/Cc2cnccn2)c2ccccc21 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N#Cc1ncn(CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)c1C#N 97235236 IFHLMHAHVJCURH-GXTWGEPZSA-N 299.334 0.796 30 40 CCEB C[C@@H]1SCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)[C@@H]1C 96411325 XJCZVTIGIRURIN-BDAKNGLRSA-N 294.380 0.286 30 40 CCEB CC(C)CCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 12175078 UVEVTLPBKBZRPN-JTQLQIEISA-N 284.399 0.956 30 40 CCEB C#CCn1ccn(-c2cccc(OC)c2)c(=O)c1=O 1888917903 GPCAQBZNTDYJIO-UHFFFAOYSA-N 256.261 0.641 30 40 CCEB C[C@@H](C#N)NS(=O)(=O)c1cccc2nonc12 95439263 ARNRHOVSAHTAPX-LURJTMIESA-N 252.255 0.413 30 40 CCEB C#CC[C@H](CC)NC(=O)N1CCOC[C@H]1C[C@@H](C)O 195566144 KLOBOQBGQGWPAV-FRRDWIJNSA-N 268.357 0.970 30 40 CCEB Cc1ccn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c(=O)c1C#N 97375740 RWIWAZICPRHBIJ-VXGBXAGGSA-N 289.335 0.664 30 40 CCEB C#CCCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1 75138278 ICBINYKELNBTKC-SECBINFHSA-N 263.263 0.946 30 40 CCEB C[C@H](C#N)CN(C)C(=O)CCNC(=O)[C@H]1C[C@@H]1C 106147906 CNZMFZFQMJOCII-VWYCJHECSA-N 251.330 0.767 30 40 CCEB O=C1NC(=S)N=C(O)/C1=N\Nc1ccccc1[N+](=O)[O-] 4293281 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JMRIYXFSANDJIG-UHFFFAOYSA-N 256.265 0.670 30 40 CCEB CC(=O)N1N=C(N)/C(=N/Nc2cccc(C)c2)C1=O 6055104 DWOFWZXYXGORSC-GDNBJRDFSA-N 259.269 0.424 30 40 CCEB CN1CCc2nc(SCC(N)=O)c(C#N)cc2C1 19852920 FNCPZSZZRSAHCH-UHFFFAOYSA-N 262.338 0.519 30 40 CCEB COc1ccccc1/C=c1\sc(=C(C#N)C#N)n(C)c1=O 9365546 SHSQBTZVUPNHDC-QPEQYQDCSA-N 297.339 0.482 30 40 CCEB CC(=O)Nc1ccc(N/N=C2/C(=O)N=C(N)N=C2O)cc1 18043035 LAEJSMKJDMUGFH-UHFFFAOYSA-N 288.267 0.224 30 40 CCEB C/N=C(\NCCNc1ccccc1[N+](=O)[O-])NCCOC 71804046 YQYWPQUSERXJRI-UHFFFAOYSA-N 295.343 0.818 30 40 CCEB C=CCNC(=O)CCc1ccc(S(N)(=O)=O)cc1 25386406 YCBLUMHNIQJYBS-UHFFFAOYSA-N 268.338 0.569 30 40 CCEB Cc1ccn(CC(=O)NC[C@H]2CCCO2)c(=O)c1C#N 97148292 UOSLEVMLSDIDFQ-LLVKDONJSA-N 275.308 0.324 30 40 CCEB CCN1CCC[C@@H]1CN/C(=N/C)NCCC(=O)N(C)C 73667396 YBSROCFPQMQGQQ-GFCCVEGCSA-N 283.420 0.114 30 40 CCEB CCOC(=O)C/C(=N/Nc1ncccc1[N+](=O)[O-])[N+](=O)[O-] 16682221 FRTUZMCNVGYFKP-WQLSENKSSA-N 297.227 0.945 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1 50246780 RCMWCNHWIIVZBH-LLVKDONJSA-N 265.338 0.528 30 40 CCEB N#Cc1cccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)c1 32815437 IQYUPYPWAHYIGR-ZYHUDNBSSA-N 276.317 0.708 30 40 CCEB COc1cc(/C=N/Nc2nnn[nH]2)c([N+](=O)[O-])cc1OC 4150948 BOSVBOJOJZBPJA-VZUCSPMQSA-N 293.243 0.571 30 40 CCEB Cc1nc(C#N)c(NC[C@H](C)N2CCN(C)CC2)o1 72238725 SYWWLTIWKVQAFK-JTQLQIEISA-N 263.345 0.903 30 40 CCEB CCS(=O)(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225804284 HXPVHQRTSOBEOG-SECBINFHSA-N 282.325 0.151 30 40 CCEB C=CCN1C(=O)C/C(=C2/CCC(=O)N2CC=C)C1=O 5600992 RSJAINHWRRIEEV-ZHACJKMWSA-N 260.293 0.994 30 40 CCEB O=C1C=C(NCCNCCO)C(=O)c2ccccc21 104202460 OFVPQHPTRXUNRK-UHFFFAOYSA-N 260.293 0.121 30 40 CCEB C#CCOc1ccc(C(=O)[C@H](C#N)C(=O)NC)cc1 102708194 QCNXKSGLPPBHFU-LBPRGKRZSA-N 256.261 0.767 30 40 CCEB NC(=O)CNC(=O)c1ccc(C#Cc2ccccc2)o1 128541 GRSMXLBCOGMUBD-UHFFFAOYSA-N 268.272 0.895 30 40 CCEB COc1ccc(C(=O)[C@H]2[C@]3(C#N)C(=O)N=C(N)[C@@]23C#N)cc1 105685614 CGRVGLMTBACJTE-KCPJHIHWSA-N 294.270 0.425 30 40 CCEB 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CCEB N#Cc1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])n1 4721993 ONPQENYPURVRPJ-UHFFFAOYSA-N 272.224 0.697 30 40 CCEB CNC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1 3283880 PEMNPSFRSKNXQM-UHFFFAOYSA-N 275.264 0.442 30 40 CCEB COc1ccc(C#N)cc1CN(C)S(C)(=O)=O 92314511 SQOOPYYWYINLRH-UHFFFAOYSA-N 254.311 0.958 30 40 CCEB C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 13151425 CGAXJOSZDKGSSP-UHFFFAOYSA-N 263.301 0.052 30 40 CCEB biogenic CC(=O)N1NC(=N)/C(=N\Nc2ccccc2F)C1=N 5830704 XTJOCOQTMFRCET-QNZUYYNSSA-N 262.248 0.915 30 40 CCEB CC(=O)N1N=C(N)/C(=N\Nc2ccccc2F)C1=O 5830630 IQJFPFMEMMRWNQ-OQLLNIDSSA-N 263.232 0.255 30 40 CCEB COC[C@]1(C)NC(=O)N(CCC(C)(C)C#N)C1=O 95464718 GCVFEVVAPXTMFI-LBPRGKRZSA-N 253.302 0.883 30 40 CCEB CCOC(=O)[C@@H]1CCCN(S(=O)(=O)CC#N)C1 44509571 NFCDXEFNSVEKAP-SECBINFHSA-N 260.315 0.115 30 40 CCEB Cc1nc2nc(-c3ccncc3)nn2c(N)c1C#N 22126668 LEVTYCQUJQKCOD-UHFFFAOYSA-N 251.253 0.949 30 40 CCEB C[C@H](C#N)CN(C)C(=O)c1sccc1-n1cnnn1 49424543 KMNHMQHXAKEGMY-MRVPVSSYSA-N 276.325 0.955 30 40 CCEB COC(=O)c1ccc2nn(CCCCC#N)c(=O)n2c1 195562945 ZHCQBMZDRINVPR-UHFFFAOYSA-N 274.280 0.976 30 40 CCEB CC(=O)OCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1 198019167 CGAGMVSOBGQIPT-UHFFFAOYSA-N 280.133 0.745 30 40 CCEB C#CC[C@H](NC(=O)c1ccc(Cl)cn1)C(N)=O 89261443 HFIIHCLBALHSJP-QMMMGPOBSA-N 251.673 0.342 30 40 CCEB C=CCN1C(=O)N=C(O)/C(=C\NN2CCCCC2)C1=O 1246714 IERGMQJAHTURPG-MDZDMXLPSA-N 278.312 0.966 30 40 CCEB C[N+]1(C)CCN(S(=O)(=O)c2ccccc2C#N)CC1 8850138 CMANTXYNCGFMGC-UHFFFAOYSA-N 280.373 0.639 30 40 CCEB C[C@]1(O)NC(=O)[C@@]2(C#N)C(C#N)(C#N)[C@@]21c1ccccc1 101654311 JYXCAGNNQZSMQY-SNPRPXQTSA-N 278.271 0.320 30 40 CCEB Cc1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1 1262051 CIRLTDHZFUXHNP-UHFFFAOYSA-N 266.322 0.569 30 40 CCEB CCn1cc(C#N)c(=O)n(CCc2ccncc2)c1=O 25049602 RCEKJTWOYHLPRP-UHFFFAOYSA-N 270.292 0.539 30 40 CCEB C[C@@H](O)CN(C)S(=O)(=O)c1ccc(F)cc1C#N 96008622 FCMYLQCPOAZOQQ-MRVPVSSYSA-N 272.301 0.699 30 40 CCEB N#Cc1cnn(CCNc2nnc(Cl)cc2C(N)=O)c1 95406101 QMXDYYQTOXCKDY-UHFFFAOYSA-N 291.702 0.409 30 40 CCEB C[C@@H]1C(C(N)=O)=C(N)OC2=C1C(=O)CC(C)(C)C2 79006554 WRVXQELKFWPKSX-LURJTMIESA-N 250.298 0.952 30 40 CCEB N#Cc1cc(N)c(N2CCOCC2)n1C[C@H]1CCCO1 225868597 QXTNCXXRJYADQK-GFCCVEGCSA-N 276.340 0.958 30 40 CCEB COc1ccc(CNS(=O)(=O)CC#N)cc1OC 44509730 IZXQTMJHDPXALF-UHFFFAOYSA-N 270.310 0.647 30 40 CCEB N#Cc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1 3315610 CSFSDDUFZCMSLE-UHFFFAOYSA-N 274.276 0.574 30 40 CCEB O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)CNC1=S 6576032 AGHLDPMXDVRLAZ-VURMDHGXSA-N 288.284 0.389 30 40 CCEB C=C[C@H](C)NC(=O)N1CCC(C(=O)N2CCOCC2)CC1 408245724 IUFJVBMSPFQLOE-LBPRGKRZSA-N 295.383 0.841 30 40 CCEB CC(C)/C=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C 13110372 HOCZIUOPFFVKDY-MLPAPPSSSA-N 278.316 0.024 30 40 CCEB C=CCO[C@@H](C)C(=O)N1CCN(CC(C)(C)O)CC1 69771832 SBPFOUYBMPFAMP-LBPRGKRZSA-N 270.373 0.493 30 40 CCEB N#Cc1cccc(Br)c1S(N)(=O)=O 238602322 AOJSEAOSDKOHHL-UHFFFAOYSA-N 261.100 0.968 30 40 CCEB Cc1ccc(N2C[C@H](C(=O)NCC#N)CC2=O)cc1 59239259 DARCOHGNWNKNBB-LLVKDONJSA-N 257.293 0.988 30 40 CCEB CC(=N/NC(N)=S)/C(=N/NC(N)=S)c1ccccc1 17326197 YBIMAEKUGKNFSQ-VHACCUCUSA-N 294.409 0.433 30 40 CCEB CCOC(=O)[C@H](C#N)C1(O)C(=O)c2ccccc2C1=O 1233241 XIPOAJOTHUHEMY-JTQLQIEISA-N 273.244 0.500 30 40 CCEB COc1cccc(C(=O)[C@@H]2[C@@H](C#N)[C@]2(C#N)C(N)=O)c1OC 105593314 IYRFCGPNNVAWLB-VPJDZLOFSA-N 299.286 0.651 30 40 CCEB CCOC(=O)N1CCC(C#N)(NS(C)(=O)=O)CC1 95531972 AYSBYLAEECWGKY-UHFFFAOYSA-N 275.330 0.050 30 40 CCEB N/C(=N\OC(=O)c1ccc(F)cc1)c1nonc1N 13136544 UYWBPPXSWFDOOE-UHFFFAOYSA-N 265.204 0.268 30 40 CCEB N#Cc1ncn(CC(=O)N2CCc3ccccc32)n1 12818108 AYQJKFWJOPCVLV-UHFFFAOYSA-N 253.265 0.739 30 40 CCEB CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)O 2748532 STVOALNSKVFRHB-MKMNVTDBSA-N 297.336 0.716 30 40 CCEB CCCCSc1nn(CCC#N)c(=O)[nH]c1=O 1584615 WPGNFINVGYKLCR-UHFFFAOYSA-N 254.315 0.737 30 40 CCEB C[C@H](NS(=O)(=O)N1CCOCC1)c1ccc(C#N)cc1 42167023 ADGXUTRWKXNDQT-NSHDSACASA-N 295.364 0.786 30 40 CCEB C/C(CC(=O)NCc1ccccc1)=N\NC(N)=S 4904479 ASFYIJPQISOLKZ-OQLLNIDSSA-N 264.354 0.902 30 40 CCEB C=C(Cl)CN1CCN(C(=O)CN2CCOCC2)CC1 54993579 BMKUGJULGMWAKI-UHFFFAOYSA-N 287.791 0.215 30 40 CCEB N#CCCN(Cc1ccco1)C(=O)CN1CCC(O)CC1 44871389 VDNXCLWGHIONIL-UHFFFAOYSA-N 291.351 0.979 30 40 CCEB C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCC(N)=O)C1=O 58210559 HDPZNGWWLNVJPE-CQSZACIVSA-N 286.291 0.201 30 40 CCEB CCCCn1nnnc1CN/C(=N/C)NC[C@H]1CCCO1 95406388 NCCSYZLPBXRSJX-LLVKDONJSA-N 295.391 0.317 30 40 CCEB C=C(Cl)CN1C(=O)N[C@@](C)(c2cnn(C)c2)C1=O 95982655 UWFYUBHVFZBDBB-NSHDSACASA-N 268.704 0.940 30 40 CCEB C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)C=C)C2 96229629 KSIXSVVUNUZGMJ-MRXNPFEDSA-N 291.395 0.882 30 40 CCEB N#Cc1cccnc1N1CCO[C@H](C(=O)N2CCCC2)C1 1889096063 SEAZFXNVXHTNBO-ZDUSSCGKSA-N 286.335 0.781 30 40 CCEB CS(=O)(=O)OCC1(COS(C)(=O)=O)CC=CCC1 104095425 SSSJABHVFUNTAW-UHFFFAOYSA-N 298.382 0.665 30 40 CCEB N#CCn1cnc2c(nnn2-c2ccccc2)c1=O 58202757 LFAAMKJKZLTOJQ-UHFFFAOYSA-N 252.237 0.501 30 40 CCEB CCN(C[C@H](C)C#N)Cn1nc2ccccn2c1=O 58403195 BTJFGMSFQAWYGP-LLVKDONJSA-N 259.313 0.935 30 40 CCEB CN(C[C@@H](O)C(F)(F)F)C(=O)c1ccc(C#N)cn1 97232638 GLZMWFUSXOFVLH-SECBINFHSA-N 273.214 0.948 30 40 CCEB COc1cc2c(cc1/C=N/NC(N)=S)OCO2 409054429 GAAJQWPWSXQFFD-UUILKARUSA-N 253.283 0.591 30 40 CCEB C=CCN1C[C@@H]2CN(C(=O)c3ccco3)C[C@@H]2C1=O 96245014 FXMKARIOTLQPRM-MNOVXSKESA-N 260.293 0.996 30 40 CCEB C[C@H](Cn1cccn1)NCC(=O)N[C@@](C)(C#N)C1CC1 69438653 PTNFYVBQXPQRIQ-RISCZKNCSA-N 275.356 0.670 30 40 CCEB C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)C(=O)CCC(=O)[C@@H]2[C@@H]1O 1772591435 WRZUILQUANXIGL-RFNSYMJRSA-N 296.319 0.012 30 40 CCEB C/N=C(/N)SCCOc1ccc(S(N)(=O)=O)cc1 40477384 FIHSCSIHJMPMPE-UHFFFAOYSA-N 289.382 0.391 30 40 CCEB COC(=O)CNS(=O)(=O)Cc1ccc(C#N)cc1 21502460 DQNSGMZQZYRORM-UHFFFAOYSA-N 268.294 0.151 30 40 CCEB Cn1cc(/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)cn1 71892447 ABEGMFXRXNTXSP-JTQLQIEISA-N 287.341 0.624 30 40 CCEB CCN1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21 101314951 OXWSSAZZMHKKJI-WKXNROIISA-N 288.394 0.513 30 40 CCEB CNC(=S)N(C)/N=C1\C(=O)N(C)c2ccccc21 3158108 QPKMXUBQULLSRK-UVTDQMKNSA-N 262.338 0.803 30 40 CCEB N/C(=N\C[C@@H]1CCCO1)Nc1ncccc1[N+](=O)[O-] 225241435 ZICSIFBALLCWSR-QMMMGPOBSA-N 265.273 0.895 30 40 CCEB COC(=O)CSC(=NC#N)SCC(=O)OC 12417651 VVYYTRDAXSTECU-UHFFFAOYSA-N 262.312 0.636 30 40 CCEB CN(CC(=O)NC1CC1)S(=O)(=O)c1cccc(C#N)c1 7702728 LCKBFWONYNTBCS-UHFFFAOYSA-N 293.348 0.457 30 40 CCEB N#Cc1cccnc1NCCNC(=O)c1ccc[nH]c1=O 47283993 LLVVZLIPKJVNNK-UHFFFAOYSA-N 283.291 0.483 30 40 CCEB CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 2564846 HEGSGKPQLMEBJL-ZSLBOAEBSA-N 292.372 0.163 30 40 CCEB N#CCn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1 8849001 MONJRLNECAALEV-UHFFFAOYSA-N 287.254 0.219 30 40 CCEB N#Cc1ccc(OCC(=O)N2CCO[C@H](C(=O)O)C2)cc1 43701374 PDXTUPTWNZZZIU-LBPRGKRZSA-N 290.275 0.249 30 40 CCEB N#C[C@]12C(=N)NC(=O)[C@]1(C#N)[C@]21C(=O)Nc2ccccc21 100017761 XLIUPTTVIFPTHW-MELADBBJSA-N 277.243 0.017 30 40 CCEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@H]1CCCNC1=O 58341512 FATVQRVJIHLQAN-MFKMUULPSA-N 287.319 0.720 30 40 CCEB N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1/N=C/c1ccncc1 13656506 AFMPSGLBNDXDFC-UTLPKMLLSA-N 296.377 0.565 30 40 CCEB COc1cccc(/C=N/NC(N)=S)c1OCC(=O)O 6659073 LQVGLYXUCQKIOZ-WLRTZDKTSA-N 283.309 0.326 30 40 CCEB C=CCN(CC=C)CC(=O)N1CCC[C@@H](NC(C)=O)C1 71908282 WQCUEICTOONEJP-CQSZACIVSA-N 279.384 0.788 30 40 CCEB CCn1c(=O)n(CC#N)c(=O)c2c3c(cnc21)C(=O)CCC3 22610544 UDEAXECQYGHEGU-UHFFFAOYSA-N 298.302 0.621 30 40 CCEB CN1CCC[C@@H](COc2nc(N)cc(N)c2C#N)C1 44018777 VGZMXKZYNPYQFQ-SECBINFHSA-N 261.329 0.838 30 40 CCEB O=C(O)C#Cc1ccc(S(=O)(=O)N2CCCC2)cc1 85396952 DBPSPEYINJIUFL-UHFFFAOYSA-N 279.317 0.907 30 40 CCEB COC(=O)CN1CCN(c2cc(C#N)ccn2)CC1 47858626 MVZJXQHDZHGHCF-UHFFFAOYSA-N 260.297 0.248 30 40 CCEB CCN1C(=O)/C(=N/NC(=S)NC)c2ccccc21 17058634 RAVADYFXVFDHAU-GXDHUFHOSA-N 262.338 0.851 30 40 CCEB N#Cc1ccc([C@H]2NC(=O)NC3=C2C(=O)OC3)cc1 4981680 HYIPKAINVSNHPT-LLVKDONJSA-N 255.233 0.723 30 40 CCEB C#CCCNC(=O)NC[C@]1(N2CCOCC2)CCSC1 72282441 KKVHLAYYEVSHBL-CQSZACIVSA-N 297.424 0.517 30 40 CCEB 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C=CCNC(=O)[C@@H](C)N1CCN(c2nccs2)CC1 21335759 CNCQANDGAMTBCS-LLVKDONJSA-N 280.397 0.956 30 40 CCEB C#CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3423469 PERWFQSPBQIIMM-UHFFFAOYSA-N 266.322 0.300 30 40 CCEB CC(C)N(CCOCCO)c1ccc(C#N)nn1 252483029 DSVBQGXXXGRLCK-UHFFFAOYSA-N 250.302 0.572 30 40 CCEB C=CCN1CC[C@]2(CN(C(=O)[C@H]3CCOC3)C[C@H]2C)C1=O 1614936818 OTOMSXHMXMACLH-DVOMOZLQSA-N 292.379 0.906 30 40 CCEB CCN/C(N)=N/CCNC(=O)c1ccc(C)c(F)c1 72272433 XLJLXFRWZLFELE-UHFFFAOYSA-N 266.320 0.788 30 40 CCEB Cc1nnc(N[C@@H]2CCc3ncnn3C2)c(C#N)c1C 75584722 YDIWWTXBNFWDIS-SNVBAGLBSA-N 269.312 0.984 30 40 CCEB Cc1c(/C=C/C(=O)c2c(O)[nH]c(=O)sc2=O)cnn1C 36619576 QVTYUALPVFTJHI-ONEGZZNKSA-N 293.304 0.440 30 40 CCEB C=CCN1CCOC[C@H]1c1[nH]ncc1S(C)(=O)=O 257199624 AADUGVULHXZSEC-VIFPVBQESA-N 271.342 0.373 30 40 CCEB COCC/N=C(/N)NCc1ccc(OC)cc1OC 58392882 XYLZORUSCKQZSB-UHFFFAOYSA-N 267.329 0.755 30 40 CCEB C=CCN1CCO[C@@H]2CN(C(=O)[C@H]3CCOC3)CC[C@H]2C1 1565552791 XGCJYCSDHQQWRZ-SOUVJXGZSA-N 294.395 0.758 30 40 CCEB O=S1(=O)C=C[C@H](OS(=O)(=O)c2ccccc2)C1 2552023 RFHUNIXPGHBTTE-VIFPVBQESA-N 274.319 0.703 30 40 CCEB N#C[C@H]1C(=O)N=C2NC(=N)NC(O)=C2[C@H]1c1ccccc1 4945488 ROIKNUOBEJMLJI-BDAKNGLRSA-N 281.275 0.746 30 40 CCEB COCCOc1ccc(-n2cc(C#N)c(O)nc2=O)cc1 48279953 PGXIGWMFVHPKES-UHFFFAOYSA-N 287.275 0.835 30 40 CCEB C=CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 44940715 VXJSNBQVMFUAGK-GFCCVEGCSA-N 273.292 0.836 30 40 CCEB C#CCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 48571866 FKOWKKODWLIUPU-UHFFFAOYSA-N 289.360 0.498 30 40 CCEB C/N=C(/NCCOC)NCCOc1ccccc1 72271817 IHIRBZWIYWOCKD-UHFFFAOYSA-N 251.330 0.877 30 40 CCEB N#Cc1ccc(S(=O)(=O)NC[C@H](O)C(F)(F)F)cc1 96483452 UIPGPBODPOSXIH-VIFPVBQESA-N 294.254 0.760 30 40 CCEB N#Cc1cnc(N2CCOC[C@H]2C(N)=O)c(Cl)c1 96502024 CUZHFJNGGMQMCB-VIFPVBQESA-N 266.688 0.297 30 40 CCEB O=[N+]([O-])c1cc(/C=N/Nc2nnn[nH]2)c(O)c([N+](=O)[O-])c1 16383212 XJFBKWKALVITPG-YCRREMRBSA-N 294.187 0.168 30 40 CCEB CCOS(=O)(=O)CCCCS(=O)(=O)OCC 1763008 IESCYMYIMFYUHY-UHFFFAOYSA-N 274.360 0.499 30 40 CCEB Nc1nnnn1/N=C/c1cc(Br)c(O)cc1O 4132670 NVEBSBVUPKVXRW-QDEBKDIKSA-N 299.088 0.311 30 40 CCEB Cc1cc(=O)c(OC/C(O)=N/c2ncn[nH]2)co1 72406455 UBKDZTVYVYTILU-UHFFFAOYSA-N 250.214 0.733 30 40 CCEB COc1ccc(N2Cc3nc(=O)n(CC#N)n3C2=O)cc1 32101391 RPRQSQDRWIJKJX-UHFFFAOYSA-N 285.263 0.565 30 40 CCEB CCCCn1nnnc1Cn1nc(C)c(C)c(C#N)c1=O 12752972 TWWRFKHYWXYXEQ-UHFFFAOYSA-N 287.327 0.567 30 40 CCEB CCn1cc(C#N)c(=O)n(Cc2ccc(C#N)cc2)c1=O 10850030 WVVMUPVVYCMJTA-UHFFFAOYSA-N 280.287 0.822 30 40 CCEB CS(=O)(=O)c1cc(C#N)cc(S(C)(=O)=O)c1 154186 RZFPKGRAQZGUPA-UHFFFAOYSA-N 259.308 0.365 30 40 CCEB CN(C)/C=N/c1nc(=O)n([C@@H]2CC[C@H](CO)O2)cc1F 104279744 LKKYOIXMDARFKF-BZUUBLSDSA-N 284.291 0.274 30 40 CCEB Cc1ccccc1-c1noc(=O)n1CC(=O)NCCC#N 58281883 NFDPIOFRJGXOTD-UHFFFAOYSA-N 286.291 0.842 30 40 CCEB C#CCNS(=O)(=O)c1ccc(CCC(=O)OC)cc1 48237707 BOTZFGDAWOOWTI-UHFFFAOYSA-N 281.333 0.704 30 40 CCEB COC(=O)[C@@H]1[C@H](O)CCCN1Cc1ccc(C#N)o1 188781881 FKSQQIZGCRUIQX-NEPJUHHUSA-N 264.281 0.650 30 40 CCEB CN(C)CC#CCNS(=O)(=O)c1ccccc1F 75164375 TZAUHPUFVOIMIE-UHFFFAOYSA-N 270.329 0.669 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639121 RWPROUMHEZFHMU-JHJVBQTASA-N 295.316 0.428 30 40 CCEB CC1(C)OB(c2ccc(-n3ccnn3)nc2)OC1(C)C 203764871 ZZGDJFPWUVVJQU-UHFFFAOYSA-N 272.117 0.962 30 40 CCEB CCCn1nnnc1Cn1cc([N+](=O)[O-])cc(C#N)c1=O 19230191 QTHSXYRENKVNAC-UHFFFAOYSA-N 289.255 0.073 30 40 CCEB C#CCNC(=O)CNC(=O)[C@@H](CC)OC1CCCC1 79044939 GETXZMFDRVMSFH-GFCCVEGCSA-N 266.341 0.590 30 40 CCEB CC[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 42102731 ROXOAVFGLRICBO-JTQLQIEISA-N 276.340 0.582 30 40 CCEB CC(C)(CN)NS(=O)(=O)c1ccc(C#N)cc1 63020625 QPYNIVIZOZDWFE-UHFFFAOYSA-N 253.327 0.574 30 40 CCEB CC(C)C/N=C(/NCC(=O)N(C)C)NC1CC=CC1 195563370 DLXPMHZVVXCCJB-UHFFFAOYSA-N 266.389 0.984 30 40 CCEB C=C(C)COCCNC(=O)N1CC[C@@H](C)[C@@H]1CO 190734943 NBKBJSIBDQVURV-NEPJUHHUSA-N 256.346 0.991 30 40 CCEB CCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 254349826 HPEGNLMTTNTJSP-MOLYVOAJSA-N 294.413 0.490 30 40 CCEB in-vitro C=CCNC(=O)c1c(O)n2cccc(C)c2nc1=O 168524533 VSJIUQZECWQCCC-UHFFFAOYSA-N 259.265 0.624 30 40 CCEB Cn1ccnc1C(=O)NCC1CCN(CC#N)CC1 79108951 ZJMRGEWYMSWFQU-UHFFFAOYSA-N 261.329 0.385 30 40 CCEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nncn1C 3535185 AAULVIZLDUJWRH-LLVKDONJSA-N 267.358 0.962 30 40 CCEB C=CCNC(=O)CN(C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O 81097750 GCWNJJIEYSBDQX-NEPJUHHUSA-N 288.413 0.576 30 40 CCEB C=CCN(CC(=N)N)S(=O)(=O)c1ccccc1 217350389 BQWDAVAWCAOPSN-UHFFFAOYSA-N 253.327 0.799 30 40 CCEB C=CCN1CC[C@]2(CCCN(C(=O)CNC(C)=O)C2)C1=O 96224117 HWVBLHOEQXEDJY-HNNXBMFYSA-N 293.367 0.150 30 40 CCEB C=CCN1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1 1565547798 XRELGXHSISFXOC-XSCHDIRWSA-N 294.395 0.493 30 40 CCEB N#Cc1ccccc1NC(=O)C(=O)NCC1(CO)CC1 49462183 FQXLVRJCAFHFDK-UHFFFAOYSA-N 273.292 0.385 30 40 CCEB O=S1(=O)OCCOS(=O)(=O)C1Cc1ccccc1 1624215 HXWUVBHUWIDOSM-UHFFFAOYSA-N 292.334 0.262 30 40 CCEB CCc1nc2n(n1)C[C@H](Nc1nccnc1C#N)CC2 105793320 GVPGOEADEWEKSE-SECBINFHSA-N 269.312 0.929 30 40 CCEB CN(C)/C=C/C(=O)CN1C(=O)c2ccccc2C1=O 57352363 NWLNGIIZVRBQSS-BQYQJAHWSA-N 258.277 0.927 30 40 CCEB COc1ccc(/C=N/CCN[C@@H]2CCS(=O)(=O)C2)cc1 5675670 MYGBQICBORUSDU-QQFZQELXSA-N 296.392 0.891 30 40 CCEB CC(C)CN(CC(N)=O)S(=O)(=O)c1ccc(C#N)cc1 31656958 DHZMNOGPRZCUDE-UHFFFAOYSA-N 295.364 0.690 30 40 CCEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)C1(F)CC1 1565544870 UFFVNJRJQFGWLW-VHSXEESVSA-N 252.289 0.876 30 40 CCEB N#Cc1ccc(CS(=O)(=O)NCC(=O)O)cc1 21009212 IXTPIVMITUHTRC-UHFFFAOYSA-N 254.267 0.062 30 40 CCEB in-vitro CCNC1=C(OC)C(=O)C(NCC)=C(OC)C1=O 1615595 FMNBSZBVXYGLJJ-UHFFFAOYSA-N 254.286 0.073 30 40 CCEB C=CCNC(=O)CN1C[C@@H](C(=O)NC)Oc2ccccc21 48260664 NOUCIDUODRUYDA-ZDUSSCGKSA-N 289.335 0.302 30 40 CCEB CCNC(=O)NC(=O)COc1ccc(C#N)cc1OC 3374699 GPTULCBZUFLWDE-UHFFFAOYSA-N 277.280 0.791 30 40 CCEB C=CCNC(=O)CSc1nnc(-c2ccco2)n1N 11668896 MKFDNWTXVUTGHM-UHFFFAOYSA-N 279.325 0.646 30 40 CCEB C=CCNC(=S)N[C@@H]1C2CN3CCN(C2)CC1(CC)C3 22032098 VAYJNCIXKZWDMY-JVWICGRDSA-N 294.468 0.663 30 40 CCEB N#C[C@@H]1COCCN1C(=O)CNC(=O)c1cccs1 81739824 AHQFWMSTPIZPRE-SECBINFHSA-N 279.321 0.229 30 40 CCEB Cn1c(=O)c2c(SCC#N)ccnc2n(C)c1=O 4942232 NSRWMVIAAVPRNP-UHFFFAOYSA-N 262.294 0.248 30 40 CCEB C[C@@H]1C[C@@H](Sc2ncc(C#N)c(N)n2)C(=O)O1 49306552 CGZYLKHNBGIXRY-IYSWYEEDSA-N 250.283 0.727 30 40 CCEB C=CCN(CC(=O)NC(N)=O)Cc1cccc(C#N)c1 49470200 CNCXOMAUDYPIEH-UHFFFAOYSA-N 272.308 0.741 30 40 CCEB Cc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)o1 6450046 XWXKTGKKVUQLTI-QOMRTYFESA-N 281.293 0.984 30 40 CCEB CS(=O)(=O)Nc1ccc(CN2CCO[C@H](C#N)C2)cc1 71897102 VNHNAUHYVFCBIE-CYBMUJFWSA-N 295.364 0.782 30 40 CCEB CC(C)(C)N1CNC(=NS(=O)(=O)c2ccccc2)NC1 22607944 JOUDISXAAHEOEW-UHFFFAOYSA-N 296.396 0.940 30 40 CCEB CNC(=O)CCCN(C)c1nccc(C#N)c1[N+](=O)[O-] 96483914 QFFFZDDYXWTOKP-UHFFFAOYSA-N 277.284 0.824 30 40 CCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccccc1C 96524696 GZBXUMFOVRYLFL-GXZRWPEMSA-N 271.338 0.969 30 40 CCEB C[C@H]1CCCN(/C(N)=N/C[C@H]2CCCS2(=O)=O)C1 97016395 QACPGETYADVMIE-WDEREUQCSA-N 273.402 0.610 30 40 CCEB C=CCNc1nc(C(=O)O[C@@H](C)C(N)=O)cs1 5040263 OVPXEGRNTOCYBR-LURJTMIESA-N 255.299 0.772 30 40 CCEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C1=O 1064106 UNDJPBBSRIWKRJ-NFFDBFGFSA-N 296.282 0.364 30 40 CCEB C=CCNC(=S)NNc1nc(NCC)[nH]/c(=N\CC)n1 4853712 QEOBMGGHFJCLLM-UHFFFAOYSA-N 296.404 0.134 30 40 CCEB CCOC(=O)/C(=N\OC)c1csc(NC=O)n1 38273149 CSAITDDAMOOJCF-GHXNOFRVSA-N 257.271 0.625 30 40 CCEB N#CCCNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21 31822033 SHPKYLOFYLBQNR-UHFFFAOYSA-N 290.235 0.533 30 40 CCEB C=CCN(CC(=O)NC(N)=O)Cc1ccc(OC)cc1 54271941 PGGQYBUQUUWFMX-UHFFFAOYSA-N 277.324 0.878 30 40 CCEB COc1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1 1267266 RHOVUVPUVPYXOS-UHFFFAOYSA-N 282.321 0.269 30 40 CCEB CC(=O)N1CCN([C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 34886970 HFNWHWALORFSGA-SWLSCSKDSA-N 294.399 0.593 30 40 CCEB O=C(O)C[C@H]1SC(/N=C/c2ccco2)=NNC1=O 1776064 ZLBMAPFVTVJYSY-IGCGCMMHSA-N 267.266 0.676 30 40 CCEB C[C@@H](CC#N)NS(=O)(=O)c1cccc(-n2cnnn2)c1 58279821 ONPSYJFNNNQCDX-VIFPVBQESA-N 292.324 0.243 30 40 CCEB Cn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(C)c1=O 5173005 XAUVMGDJIYKATO-UHFFFAOYSA-N 295.302 0.354 30 40 CCEB C=C(Br)CN1C(=O)NC2(CCOCC2)C1=O 69808519 JAPFUSDNDVRHDU-UHFFFAOYSA-N 289.129 0.996 30 40 CCEB CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 42784509 HEGSGKPQLMEBJL-MRTXSQPYSA-N 292.372 0.163 30 40 CCEB in-vitro C=CCn1c(=O)c2ccccc2n(CC(=O)OCC)c1=O 85396732 YWTHFCARGRMMSU-UHFFFAOYSA-N 288.303 0.912 30 40 CCEB COc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1 256048249 RSJFFWIWLODNAQ-UHFFFAOYSA-N 285.307 0.984 30 40 CCEB C/C(=N/N=C(N)N)c1ccc(NC(N)=S)cc1 6021343 UFEURNAHHTZUFH-UUASQNMZSA-N 250.331 0.340 30 40 CCEB CN(C)[C@@H]1CS(=O)(=O)C[C@H]1/N=C/c1ccccc1 5674821 NNNYROJUYIMXKN-SHFBUDTHSA-N 266.366 0.833 30 40 CCEB N#Cc1ncn(Cc2nnnn2-c2ccccc2)n1 14141020 PYDZELHVAQDWJC-UHFFFAOYSA-N 252.241 0.174 30 40 CCEB N#Cc1cccnc1NC[C@H]1CCN(CCC(N)=O)C1 65476467 BMXAKEAEHCAQBB-LLVKDONJSA-N 273.340 0.562 30 40 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N#Cc1nccnc1N1CCC[C@@H](NC(=O)C2CC2)C1 1058097173 NKOZUWQBZNOXPT-LLVKDONJSA-N 271.324 0.843 30 40 CCEB N#Cc1ccc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1 85469316 YQQCZWZNNOASCN-FRRDWIJNSA-N 260.293 0.420 30 40 CCEB N#CCC[C@H](C#N)Cn1nc(C(N)=O)c2ccccc2c1=O 24972457 OQIHCIGRQLDLGA-SNVBAGLBSA-N 295.302 0.939 30 40 CCEB COc1cc(/C=N/n2nnnc2N)c([N+](=O)[O-])cc1OC 1499438 NUOWIWLQMJCBKS-LFYBBSHMSA-N 293.243 0.063 30 40 CCEB CCOc1cc(C/N=C(/N)N2CCOCC2)ccn1 97212307 MVHVLWHVUFCHTH-UHFFFAOYSA-N 264.329 0.627 30 40 CCEB N#Cc1ncn(C[C@@H](O)COCc2ccccc2F)n1 95974816 QDCYIFHKHNIIPG-LLVKDONJSA-N 276.271 0.867 30 40 CCEB C=CCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2 9737928 WECIVRVOMNUPAZ-UHFFFAOYSA-N 299.330 0.763 30 40 CCEB N#Cc1cccnc1N1CCO[C@H](C(=O)NC2CC2)C1 1889070510 UFNWYVLZNRVNKO-LBPRGKRZSA-N 272.308 0.437 30 40 CCEB COc1cnc(O[C@H]2CCN(c3nccnc3C#N)C2)nc1 2086884757 UQDZBOXVQGTIED-JTQLQIEISA-N 298.306 0.805 30 40 CCEB N#Cc1c(-c2ccc(F)cc2)c(C#N)c(=O)n(N)c1N 1030545 QNFCITDQMQJEKS-UHFFFAOYSA-N 269.239 0.694 30 40 CCEB N#Cc1c[nH]c(C(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)c1 89762054 ZTCLCWALBDNADT-JQWIXIFHSA-N 272.308 0.770 30 40 CCEB CCCCNC(=O)[C@H](C#N)c1nc(N)nc(N(C)C)n1 89954736 QYTBEWSQPHRSLL-MRVPVSSYSA-N 277.332 0.043 30 40 CCEB C#CCNC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 72270029 NFMLSQFMNPRRBG-JTQLQIEISA-N 267.329 0.928 30 40 CCEB Cc1cccc(/C(=N\O)[C@H](CO)S(C)(=O)=O)c1 96524660 WRZXCGWJLAQDBL-IUZMTQGWSA-N 257.311 0.579 30 40 CCEB CNC(=NCc1ncn(Cc2cccc(F)c2)n1)NC 252500493 SWTOLAXIPPAPCU-UHFFFAOYSA-N 276.319 0.760 30 40 CCEB C[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H](O)[C@H]1O 5572863 ULUGVKRCRLDUQY-ANSXDHORSA-N 260.245 0.460 30 40 CCEB Cc1cc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)on1 24422222 BNBDFPIUEABDED-UHFFFAOYSA-N 260.209 0.973 30 40 CCEB C=CCO[C@@H]1C[C@@H]2CN(C(=O)C3CC(O)C3)CCN2C1 1565549255 SQGXDPGPZUCVTG-FKZOYECMSA-N 280.368 0.245 30 40 CCEB COC(=O)CC(CC(=O)OC)[C@H](C#N)C(=O)OC 1710029 XUMOQNROQCXQMM-QMMMGPOBSA-N 257.242 0.042 30 40 CCEB C/N=C(\NC)NC[C@@H](O)c1ccc([N+](=O)[O-])cc1 58171456 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C=C1C(=O)O[C@@H]2C[C@H](C)/C(=C/C(=O)O)[C@H](O)C[C@H]12 2332242397 MTKPWWONFJXMPU-YNNPYPHXSA-N 252.266 0.886 30 40 CCEB N#CCN1C(=O)N[C@]2(CCOc3ccccc32)C1=O 8945510 VNAZAFZUQOHLQP-ZDUSSCGKSA-N 257.249 0.740 30 40 CCEB C=CCN(CC=C)C(=O)C1CCN(S(C)(=O)=O)CC1 55527272 OLXKFFWBHHDOFA-UHFFFAOYSA-N 286.397 0.859 30 40 CCEB CC(=O)Nc1nn2c(=O)c(C(C)(C)C)n[nH]c2c1C#N 103204990 IRNZZYLRIJYKAW-UHFFFAOYSA-N 274.284 0.545 30 40 CCEB COc1ccc(/C=N/NCC(C)=O)cc1C(=O)O 59484979 LUDXSOKGPWIDRA-VGOFMYFVSA-N 250.254 0.906 30 40 CCEB NC(=S)N/N=C1/CC[C@@H]2C[C@@H]1CC/C2=N\NC(N)=S 101131817 LOWXUGWMBCGESM-AIKYQABKSA-N 298.441 0.575 30 40 CCEB Cc1[nH]cc(C(=O)NCC#N)c(=O)c1Br 96500650 PLSYQXBOOXOVJD-UHFFFAOYSA-N 270.086 0.699 30 40 CCEB N#Cc1ncn(CC(=O)Nc2ccc3c(c2)OCO3)n1 12798580 ZKZWAIOWUMWROE-UHFFFAOYSA-N 271.236 0.517 30 40 CCEB N#C[C@@H]1C(=O)N=C2NC(=N)NC(O)=C2[C@H]1c1ccccc1 4945490 ROIKNUOBEJMLJI-IUCAKERBSA-N 281.275 0.746 30 40 CCEB C/C(=N\[C@@H](O)[C@H](C)O)c1c(O)c2ccccc2n(C)c1=O 101156773 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CN(C[C@H](O)CN1CCOCC1)c1ccc(C#N)cc1F 81015739 HYEIQKGLJDVKOI-ZDUSSCGKSA-N 293.342 0.827 30 40 CCEB C#CCNC(=O)N1CCN(c2ccccc2O)CC1 9912586 FNDZOVXJRIYKFO-UHFFFAOYSA-N 259.309 0.857 30 40 CCEB C=CCN1CCC2(CCN(S(=O)(=O)CC)CC2)C1=O 96046837 JBMWJBHRZHKKPI-UHFFFAOYSA-N 286.397 0.837 30 40 CCEB C=CCN1C=C(C(=O)OCC)C(C)=NS1(=O)=O 1889102662 DYLUIUXGJQKMIJ-UHFFFAOYSA-N 258.299 0.641 30 40 CCEB CC1(C)OB(c2cccnc2S(C)(=O)=O)OC1(C)C 206105043 UVJJOKNNGLNSOH-UHFFFAOYSA-N 283.158 0.784 30 40 CCEB CCOC(=O)[C@@](C=O)(NC(=O)c1ccccc1)OCC 1635558 HPRJWRRQXQDNRT-AWEZNQCLSA-N 279.292 0.911 30 40 CCEB CCCNC(=O)ON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 104220602 WHOBFWVHSSJPCH-JXUBOQSCSA-N 264.281 0.845 30 40 CCEB COc1ccc(/C=N/N=c2[nH]nc(C)n2N)c(OC)c1 408720798 ZQKGHHMICVVQMB-VGOFMYFVSA-N 276.300 0.185 30 40 CCEB N#Cc1ccccc1NC(=O)CN1C(=O)CCC1=O 19847094 XVFNNRKURYLEAH-UHFFFAOYSA-N 257.249 0.646 30 40 CCEB CN(CC(=O)NCCC#N)C[C@H]1COc2ccccc2O1 31184061 UKCNDFMUDUXGEV-LBPRGKRZSA-N 289.335 0.788 30 40 CCEB N#CC(C#N)=NNc1ccc(S(=O)(=O)O)cc1 1720620 UHOGFQAXZRUTQK-UHFFFAOYSA-N 250.239 0.748 30 40 CCEB C(CN1CCOCC1)N/C(=N\C1CC1)NC1CC1 78752046 PJBYLIGVODKTGS-UHFFFAOYSA-N 252.362 0.179 30 40 CCEB CC1(C)[C@]2(C)CC[C@]1(C(=O)N(CC#N)CC#N)OC2=O 100260138 CWEKPXUPSQVBBT-ZIAGYGMSSA-N 275.308 0.984 30 40 CCEB O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2/N=C\c1ccccc1 35999995 PYMQQTVGIQNJCF-NAEHBBICSA-N 295.389 0.376 30 40 CCEB CN(/C(N)=N/C[C@H]([C@@H]1CCOC1)N1CCOCC1)C1CC1 195559283 SKYDDXOXOVBVQW-TZMCWYRMSA-N 296.415 0.133 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)C#N 252516108 QCSRYZVQAARENN-YNEHKIRRSA-N 280.349 0.817 30 40 CCEB COc1ccc(/C=N\NC(=N)NO)c(OC)c1OC 17249250 YHNUUEIIYIOPDN-MLPAPPSSSA-N 268.273 0.549 30 40 CCEB O=C1CN(N=C/C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 254656092 DECBQELQORZLLP-QEXYBXAASA-N 264.197 0.739 30 40 CCEB in-vitro COC(=O)[C@H](C#N)[C@@](C#N)(C(=O)OC)[C@@H]1CCCCC1=O 85409272 LAFDIWSPDLEKEU-BFVZDQMLSA-N 292.291 0.741 30 40 CCEB C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1 10041228 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COc1cccc(/C=N/Nc2cc[nH]c(=O)n2)c1O 5389899 SQPGIFXCUHDDBQ-VGOFMYFVSA-N 260.253 0.930 30 40 CCEB C[C@@H]1CCCCN1C(=O)CC/N=C(/N)NC1CC1 96465756 CGFFGQXDXZHUDS-SNVBAGLBSA-N 252.362 0.844 30 40 CCEB N#Cc1cccc(NC(=O)CN2C(=O)[C@@H]3CCCN3C2=O)c1 9513477 JBGYXBVLVRIQPG-LBPRGKRZSA-N 298.302 0.923 30 40 CCEB C#CCn1c(=O)nc2n1C(=O)N(c1ccc(C)cc1)C2 32091052 LBUQVOAHFMBBRJ-UHFFFAOYSA-N 268.276 0.975 30 40 CCEB CS[C@]12OC[C@H](O1)[C@@H]1OC(C)(C)O[C@H](C=O)[C@@H]1O2 5203134 DLZFHRMKIGWXCE-UJZKVOLQSA-N 276.310 0.494 30 40 CCEB CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)NCCC#N)C1=O 31633961 YJIKARQDRNPNEE-CQSZACIVSA-N 294.355 0.763 30 40 CCEB COC(=O)c1ccc(/C=N/Nc2[nH]c(=O)nnc2C)cc1 3947140 GAWCUEFGUPQALA-VGOFMYFVSA-N 287.279 0.706 30 40 CCEB CC(/C=N\NC1=NCCCCN1)=N/NC1=NCCCCN1 104309865 PVLJIIBWQHJHBT-BJPQZVBLSA-N 292.391 0.006 30 40 CCEB C[C@H](O)CN1CCN(CC(=O)N(C)C(C)(C)C#N)C[C@H]1C 106906569 JIYSKVZCFMEGKT-OLZOCXBDSA-N 296.415 0.134 30 40 CCEB CC1(C)CC(=O)/C(=C\[C@H]2CCNC2=S)C(=O)N1 104301616 SFOQPFHYQQRLHU-KBUNYLKBSA-N 252.339 0.717 30 40 CCEB C[C@H](C#N)OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1 10375637 ZJSTUJTZOQZYFW-SECBINFHSA-N 287.275 0.807 30 40 CCEB N#Cc1ncn(Cc2nc(-c3ccc4c(c3)OCO4)no2)n1 69453040 VJOJNQMRUDYKBM-UHFFFAOYSA-N 296.246 0.977 30 40 CCEB C=CCNS(=O)(=O)c1ccc2c(c1)O[C@H](C)C(=O)N2 252497777 QPLMJHFQAJXMSY-MRVPVSSYSA-N 282.321 0.870 30 40 CCEB C=CCNC(=O)CN1CCN(c2ccccn2)CC1 20027103 NONPCJMVLCMGOO-UHFFFAOYSA-N 260.341 0.506 30 40 CCEB COCC[C@](C)(O)CNS(=O)(=O)c1ccc(C#N)cc1 178734976 GSBKZRHBYAOUQW-ZDUSSCGKSA-N 298.364 0.624 30 40 CCEB C#CCNC(=O)COC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 25109147 VWLFXJRNXJXPMC-LBPRGKRZSA-N 293.706 0.936 30 40 CCEB CNC(=S)N/N=C/c1cc2ccccc2[nH]c1=O 7943895 BETUNJRFCVHNLR-VGOFMYFVSA-N 260.322 0.956 30 40 CCEB COc1ccccc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104136168 UTPFDKXWTHZKKP-DULLBUBKSA-N 298.298 0.968 30 40 CCEB N[C@H]1CO[S@@](=O)O[C@@H]1c1ccc([N+](=O)[O-])cc1 55425342 YVIPBFMAZYCJJP-BTKFHORUSA-N 258.255 0.589 30 40 CCEB C#CCN1CCC(C(=O)N[C@H]2CCCN(CC)C2)CC1 65591949 FNTNQSJRULLCGO-HNNXBMFYSA-N 277.412 0.932 30 40 CCEB COCCS(=O)(=O)N(CC#N)Cc1ccccc1 71920974 UQKJXPJNFJFDNN-UHFFFAOYSA-N 268.338 0.988 30 40 CCEB CS(=O)(=O)[C@H](CO)/C(=N/O)c1cccc(Cl)c1 96524634 ATCNERXXVPLXPF-UUOLZROSSA-N 277.729 0.924 30 40 CCEB C#CCN1C(=O)NC2(CCN(CC(C)C)CC2)C1=O 96547211 NXTVYLYEDUYZCK-UHFFFAOYSA-N 263.341 0.662 30 40 CCEB C=C[C@]1(C)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO 252463751 ZAUMFTVHLHASMN-JHZZJYKESA-N 296.363 0.814 30 40 CCEB biogenic,in-vitro N#Cc1ncccc1N1CC(Oc2ccnc(C(N)=O)c2)C1 1889128436 LAWRCJOMQMHENS-UHFFFAOYSA-N 295.302 0.715 30 40 CCEB Cn1cc(C#N)c(=O)n(C[C@@H](O)c2ccccc2)c1=O 40485669 UFXUPKDCYUYBDJ-GFCCVEGCSA-N 271.276 0.152 30 40 CCEB CC(/C=N\Nc1ccc([N+](=O)[O-])cc1)=N\NC(=N)N 8647729 FTYBMBLPKGJWKM-SBLPDQQFSA-N 263.261 0.851 30 40 CCEB C#CCn1ncc(S(C)(=O)=O)c1Br 218305970 ZYHUSQFERSDVHL-UHFFFAOYSA-N 263.116 0.682 30 40 CCEB C=C(Cl)CN1CCN(S(=O)(=O)CCCOC)CC1 132151923 BNEHPXWCQVSUHQ-UHFFFAOYSA-N 296.820 0.723 30 40 CCEB CC(C)(C)NC(=O)NCC#CCN1CCOCC1 75164892 SSRAYMYAKXVCJT-UHFFFAOYSA-N 253.346 0.420 30 40 CCEB CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]13O[C@@H]3[C@H]2O 1772591365 AGQZHAMQUVKJSF-GEMAOYKOSA-N 296.363 0.921 30 40 CCEB N#Cc1cccc(C(=O)N2CC(n3nccn3)C2)c1 826789899 SGCAQBFOMUFUBG-UHFFFAOYSA-N 253.265 0.847 30 40 CCEB CS(=O)(=O)c1ccc(C(C=O)C=O)c([N+](=O)[O-])c1 100000509 DEDOAYHMNVGYGD-UHFFFAOYSA-N 271.250 0.480 30 40 CCEB CCOC(=O)CNc1ncc([N+](=O)[O-])cc1C#N 20149981 XEFATTURTTUZRW-UHFFFAOYSA-N 250.214 0.836 30 40 CCEB S=C(NCCN1CCOCC1)N/N=C/c1ccccc1 20786199 ZRLFIFOSZLCTMJ-FOWTUZBSSA-N 292.408 0.817 30 40 CCEB N=C1N=C(O)NC(=O)/C1=N/Nc1ccccc1[N+](=O)[O-] 110143345 FTXHWAKEMHXSLZ-VIZOYTHASA-N 276.212 0.384 30 40 CCEB CCn1cc(C#N)c(=O)n(Cc2ccccc2C#N)c1=O 10855473 OJSDJHLCBKRNSB-UHFFFAOYSA-N 280.287 0.822 30 40 CCEB CCOC(=O)C/C(=N/NC(N)=S)C(F)(F)F 5243164 FAAOCAOFGTVZOF-QCDXTXTGSA-N 257.237 0.691 30 40 CCEB C#CCN1CCN([C@H](C)C(=O)N2CCC(C)CC2)CC1 89945800 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0.737 30 40 CCEB CC1(C)CC(=N/O)/C(=N/O)C(=N/NC(N)=S)/C1 104272181 PNHVXXUMHKJRKJ-YAWRBXTJSA-N 257.319 0.656 30 40 CCEB CCN(CC)c1nc(C#N)nc(N2CCOCC2)n1 1446083 MTSHGINACZMIAM-UHFFFAOYSA-N 262.317 0.426 30 40 CCEB COC(=O)C[C@@H]1CCCCN1CC(=O)NCCC#N 48400723 PFCYVDSOZSGPJH-NSHDSACASA-N 267.329 0.434 30 40 CCEB COc1cccc(N/N=C2\C(=O)N(C)N=C2NC(C)=O)c1 5829674 XDNXODZGICWJMZ-WJDWOHSUSA-N 289.295 0.385 30 40 CCEB C#CC[C@H](NC(=O)Nc1ccc(C#N)cc1)C(N)=O 95467224 CPNXOBSANXXPNO-NSHDSACASA-N 256.265 0.557 30 40 CCEB N#CCn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O 4569945 GMJDSLNWYGDHPM-UHFFFAOYSA-N 271.232 0.251 30 40 CCEB C#CCNC=C1C(=O)N(CC)C(=S)N(CC)C1=O 8484595 HZQVLFSBQJFAMR-UHFFFAOYSA-N 265.338 0.089 30 40 CCEB Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 5322901 KBTLMFMUUVLVJG-OVCLIPMQSA-N 298.306 0.406 30 40 CCEB N#Cc1cccc(S(=O)(=O)N2CCOCC2)c1 5120542 ANTSALVISLMPAE-UHFFFAOYSA-N 252.295 0.579 30 40 CCEB N#Cc1ccc(N2CCO[C@@H](C(=O)N3CCCC3)C2)nc1 1889096046 OXVNJIMYPCXWOH-CYBMUJFWSA-N 286.335 0.781 30 40 CCEB C#CCNC(=O)c1ccc(=O)n(Cc2noc(CC)n2)c1 68776313 UFQCAZSWZLROOL-UHFFFAOYSA-N 286.291 0.205 30 40 CCEB C[C@H]1C[C@@H](C)CN(CCn2cc(C#N)c(O)nc2=O)C1 69161914 NYKYYWRDFYZTPI-PHIMTYICSA-N 276.340 0.798 30 40 CCEB CC1(C)CNC(=O)[C@@H]1NS(=O)(=O)c1ccsc1C#N 585094192 OAJICMPPBFYIGE-VIFPVBQESA-N 299.377 0.423 30 40 CCEB CS(=O)(=O)N1NC(=N)/C(=N/Nc2ccccc2F)C1=N 16949221 YAAAUCDUTOKHLE-YBPNIDACSA-N 298.303 0.328 30 40 CCEB NC(=S)N/N=C/c1nc2ccccn2c1[N+](=O)[O-] 1566451 GHKPWOHXPYVGOJ-VZUCSPMQSA-N 264.270 0.410 30 40 CCEB CCOC(=O)[C@@]1(C#N)[C@@H](C)C(OC)(OC)C1(OC)OC 340805 DUEQFDBTFDKOBL-MWLCHTKSSA-N 287.312 0.687 30 40 CCEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2ccccc2O)n1 17219199 KVRRKFIUABQPRC-SNVBAGLBSA-N 271.280 0.965 30 40 CCEB CN([C@H]1CCN(c2cccc(C#N)n2)C1)S(C)(=O)=O 1888843935 CCYZFLZLEIBMOD-NSHDSACASA-N 280.353 0.423 30 40 CCEB C[N+]1(CC(=O)c2ccc3c(c2)NC(=O)CO3)CCOCC1 3379069 QLFVAMBJBVUZSV-UHFFFAOYSA-O 291.327 0.677 30 40 CCEB C=CCN1C(=O)C(=O)N(CC(=O)Nc2nccs2)C1=O 65529183 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CCOC(=O)/C(=N/O)C1=CSC2=NNC(C)(C)N12 102910740 JTUZSSGRQFBFET-KPKJPENVSA-N 270.314 0.880 30 40 CCEB CC(C)[C@@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 49099706 AONIRWGOJYFPAY-NSHDSACASA-N 276.340 0.580 30 40 CCEB Cc1n[nH]c(=O)nc1N/N=C/c1ccc(C(=O)O)cc1 4137297 XBFZZVNQEBBBNZ-AWNIVKPZSA-N 273.252 0.618 30 40 CCEB C#CC/N=C(/N)N1CCN(c2ccccc2F)CC1 95948291 PIWAWXKXQQNPSR-UHFFFAOYSA-N 260.316 0.896 30 40 CCEB Cc1ncc2c(n1)CN(CC(=O)N[C@](C)(C#N)C1CC1)CC2 69418465 XZTXYHWYEDQMBO-MRXNPFEDSA-N 299.378 0.952 30 40 CCEB C#CCNC(=O)Cn1ncc(Cl)c(Cl)c1=O 8373235 SXCZZNCTOOQEMP-UHFFFAOYSA-N 260.080 0.300 30 40 CCEB CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1849674 HEGSGKPQLMEBJL-HPCHECBXSA-N 292.372 0.163 30 40 CCEB CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CC 101315038 DBLGZRRSFRHEBQ-WRKGLFGNSA-N 276.383 0.513 30 40 CCEB CC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 19437819 QDJHMCLBKWXJGN-UHFFFAOYSA-N 257.293 0.863 30 40 CCEB Cc1ccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 13104630 RPDOJGFUTCYLTC-UHFFFAOYSA-N 284.319 0.876 30 40 CCEB CCOC(=O)C/C(C)=N/Nc1nc(=O)c(C)n[nH]1 35681984 XTJIAEGAOAGAJJ-WUXMJOGZSA-N 253.262 0.214 30 40 CCEB CCOCCn1c(C#N)cc(N)c1N1CCOCC1 225868896 DRNZFMNSWNLKMS-UHFFFAOYSA-N 264.329 0.815 30 40 CCEB C=CCOCc1nnc2n1CCN(C(=O)c1ccc[nH]1)C2 96259022 SMFPSPKDQTXXOR-UHFFFAOYSA-N 287.323 0.965 30 40 CCEB C[C@@H]1C[C@H](NN(C)C)C(C#N)(C#N)CC1(C#N)C#N 19170022 MQMWFCTWSSJFJM-MNOVXSKESA-N 256.313 0.918 30 40 CCEB C#CCNC(=O)COC(=O)c1ccc(N)c([N+](=O)[O-])c1 18171745 YOZSFAOLZHWNMX-UHFFFAOYSA-N 277.236 0.083 30 40 CCEB C[C@H](Oc1ccc(/C=N/NC(N)=S)cc1)C(=O)O 23382666 NJSWNPTVABAIMB-PQHBYJLHSA-N 267.310 0.706 30 40 CCEB C=CCNC(=S)N/N=C1/C2CN3CCN(C2)CC1(C)C3 104249581 AWPBCOABBYFXFL-VBKFSLOCSA-N 293.440 0.260 30 40 CCEB CN(CC(N)=O)S(=O)(=O)c1ccc(C#N)c(Cl)c1 58931687 QEPWPBBNLQSUDB-UHFFFAOYSA-N 287.728 0.317 30 40 CCEB C=CCNC(=O)CN1CCC[C@H]1[C@@H]1CCCN1C(C)=O 69947767 KGQDBZAWEKILFY-KBPBESRZSA-N 279.384 0.764 30 40 CCEB C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1 72238086 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CCEB C#CCNC(=O)CN1CCN(CCc2cccs2)CC1 49000749 UTHRPIWKFJYQAJ-UHFFFAOYSA-N 291.420 0.658 30 40 CCEB N#C[C@@H]1COCCN1S(=O)(=O)c1cccs1 96428481 NUXVRPQQJVXSSB-MRVPVSSYSA-N 258.324 0.661 30 40 CCEB COCC[C@@](C)(O)CNS(=O)(=O)c1ccc(C#N)cc1 178734968 GSBKZRHBYAOUQW-CYBMUJFWSA-N 298.364 0.624 30 40 CCEB N#C[C@H]1[C@H](O)NC(=S)N[C@@H]1c1ccccc1F 4761684 GRICPDYVLOGEDM-QNSHHTMESA-N 251.286 0.803 30 40 CCEB C/C(=N/NC(=S)N(CCO)CCO)c1ccccc1 108552274 GDGWRQZSRQZYFO-KAMYIIQDSA-N 281.381 0.572 30 40 CCEB CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCN(CCC#N)CC1 72404688 GWONKKXJTOTZOL-WDEREUQCSA-N 279.340 0.401 30 40 CCEB CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 9577163 AHNIZUSHFVCXAR-NYGGUTHFSA-N 290.410 0.759 30 40 CCEB O=C1c2ccncc2C(=O)N1CC/C(O)=N/c1ncn[nH]1 95477128 YMYILZFHTBDODF-UHFFFAOYSA-N 286.251 0.474 30 40 CCEB COCCC(=O)N1CCCc2c(C#N)nn(C)c2C1 96254416 SWQMBDLQUJQCHL-UHFFFAOYSA-N 262.313 0.603 30 40 CCEB Cc1cc(=O)c(OC/C(O)=N/c2ncn[nH]2)cn1C 95477857 VEDJSCMNXQLKPH-UHFFFAOYSA-N 263.257 0.479 30 40 CCEB [CH2-][Si-]1([CH2-])([CH2-])[S+]=C(N)N[N+]1=Cc1cccs1 263600484 KBHZURAVKKCMLX-UHFFFAOYSA-N 255.444 0.342 30 40 CCEB C=CCCO[C@H](C)C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1 76044857 AECVYPRJZKOHSI-ZYHUDNBSSA-N 294.355 0.994 30 40 CCEB CCNC(=NCc1c(C)nn(C)c1OC)NCC 156941430 FUIXOBVFUHVMFK-UHFFFAOYSA-N 253.350 0.812 30 40 CCEB N#Cc1ccc(N2CCN(C=O)CC2)c([N+](=O)[O-])c1 6045129 WAIOQSBOPJXKCI-UHFFFAOYSA-N 260.253 0.745 30 40 CCEB N#Cc1ccccc1S(=O)(=O)N1CC(n2ccnn2)C1 225694710 SWDOQEJBXWRBKL-UHFFFAOYSA-N 289.320 0.395 30 40 CCEB O=C1C(I)=C[C@H]2CO[C@H]1O2 100020387 DUDHOHCAGVMNQU-DZSWIPIPSA-N 252.007 0.630 30 40 CCEB C[C@H]1C[C@@H](Sc2ncc(C#N)c(N)n2)C(=O)O1 49306555 CGZYLKHNBGIXRY-CAHLUQPWSA-N 250.283 0.727 30 40 CCEB C[C@@H](C#N)CN(C)C(=O)c1sccc1-n1cnnn1 49424544 KMNHMQHXAKEGMY-QMMMGPOBSA-N 276.325 0.955 30 40 CCEB CCOc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2C 13638655 MJAUIRBTVQMVHS-UVTDQMKNSA-N 278.337 0.599 30 40 CCEB C#CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 8225207 ZBEDVEMVIJORPJ-UHFFFAOYSA-N 252.295 0.557 30 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0.961 30 40 CCEB O=C1Nc2ccccc2/C1=N/Nc1cc[nH]c(=O)n1 18193658 BQOHVRQXHKMGLJ-UHFFFAOYSA-N 255.237 0.538 30 40 CCEB C=CCNC(=O)c1ccccc1CN1C(=O)CNC1=O 32874026 QWFDDTABVIAMHA-UHFFFAOYSA-N 273.292 0.654 30 40 CCEB NC(=S)N/N=C/c1ccc(/C=N/NC(N)=S)cc1 18140396 VTZWNSAFVYMODF-ACFHMISVSA-N 280.382 0.021 30 40 CCEB C[C@H]1CC(=O)N(N(C)C)C(C#N)(C#N)C1(C#N)C#N 34267 YCKSWHYIGGXBDZ-VIFPVBQESA-N 256.269 0.151 30 40 CCEB N#Cc1c(F)cccc1NCCCS(N)(=O)=O 58326747 RIGCLQBZIWUJKU-UHFFFAOYSA-N 257.290 0.788 30 40 CCEB C=CCNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1 225976193 JFRBXPASJLTRJW-UHFFFAOYSA-N 282.365 0.927 30 40 CCEB C=CCn1c(SCC(=O)NCc2ccco2)n[nH]c1=O 96469783 PWGUYWUOKPKMSJ-UHFFFAOYSA-N 294.336 0.759 30 40 CCEB N#Cc1ccc[n+](CC#CC[n+]2cccc(C#N)c2)c1 5568398 LZYLMRHJQZCMEA-UHFFFAOYSA-N 260.300 0.709 30 40 CCEB CCOc1ccc(-n2ccn(CC#N)c(=O)c2=O)cc1 4569942 GIIFEZVQOYYKEJ-UHFFFAOYSA-N 271.276 0.921 30 40 CCEB C=CCCS(=O)(=O)N1CCN(c2nccn2C)CC1 90188146 RQAQILZEDIHIDV-UHFFFAOYSA-N 284.385 0.448 30 40 CCEB C=CCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O 240657872 AHJDRGMQVXHXLK-UHFFFAOYSA-N 282.365 0.750 30 40 CCEB C#CC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12 5665577 PDVVOMFLVRFKAZ-HGCLJGPKSA-N 282.292 0.585 30 40 CCEB O=c1[nH]nc(C/C(O)=N/c2ncn[nH]2)c2ccccc12 26263358 MYOZPZKABWEPAD-UHFFFAOYSA-N 270.252 0.872 30 40 CCEB C/C(=N/NC(N)=S)C1C(=O)c2ccccc2C1=O 100320834 IJXHYMKUQQXMLM-NSIKDUERSA-N 261.306 0.891 30 40 CCEB C[C@H]1CCCN(/C(N)=N/CC2CCS(=O)(=O)CC2)C1 97021598 ZCIXIJRYIACORQ-NSHDSACASA-N 287.429 0.858 30 40 CCEB NC(=S)N/N=C1\CCCc2oc(C(=O)O)cc21 4857505 ABKWQNZHNHFHIZ-WUXMJOGZSA-N 253.283 0.851 30 40 CCEB O=C(COc1ccc(/C=N/O)cc1)N1CCOCC1 4845688 PNCFOFMAGNXENO-NTEUORMPSA-N 264.281 0.732 30 40 CCEB C=CCNC(=O)N1CCC(N2CCCC2=O)CC1 69709125 PHLAHODUYXBPCG-UHFFFAOYSA-N 251.330 0.969 30 40 CCEB N#CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCC2)c1 95948752 OGZZPABCTUUDFM-UHFFFAOYSA-N 298.295 0.900 30 40 CCEB CN1CCN(CC#N)[C@@]2(CCN(Cc3ccoc3)C2)C1=O 96076922 OUPDKTVLJHMZBW-OAHLLOKOSA-N 288.351 0.522 30 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0.989 30 40 CCEB N#Cc1cccc(CNC(=O)c2nccnc2N)c1 40498576 HRGUALZFKKXWNE-UHFFFAOYSA-N 253.265 0.860 30 40 CCEB C#CCNC(=O)NCc1ccc(S(=O)(=O)NC)cc1 65401481 TXSITRLIQFRILV-UHFFFAOYSA-N 281.337 0.027 30 40 CCEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C(=O)O)cc1 218067540 WWMIUIBPDDNHMS-WZRBSPASSA-N 295.316 0.800 30 40 CCEB Cn1nc(C#N)c2c1CN(S(=O)(=O)C1CC1)CCC2 96083731 WIIUQAIVTPBFAK-UHFFFAOYSA-N 280.353 0.532 30 40 CCEB CC(=O)N1CCN(CCN/C(=N\C2CC2)NC2CC2)CC1 75127821 WESYUWUGTVESIB-UHFFFAOYSA-N 293.415 0.011 30 40 CCEB CCCNC(=O)CN1CCN(C[C@H](C#N)CCC#N)CC1 25231816 BIPVEDVEQJPRSA-AWEZNQCLSA-N 291.399 0.574 30 40 CCEB Cn1cc(C#N)cc1C(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21 95412492 AEXOKIYWJNUAPV-VXGBXAGGSA-N 286.335 0.780 30 40 CCEB CN(C(=O)CSc1nnnn1C)C1(C#N)CCCCC1 6643622 FTUWQZFUXYXVSK-UHFFFAOYSA-N 294.384 0.987 30 40 CCEB C#CCNC(=O)c1cccc(S(=O)(=O)NCC=C)c1 22762964 SYFUREFCSGWHFQ-UHFFFAOYSA-N 278.333 0.514 30 40 CCEB C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1 72238087 DUMDAJPHRYFCSY-KGLIPLIRSA-N 274.320 0.887 30 40 CCEB N#Cc1ncn(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1 21914267 ASZZIOVKOYZEMZ-UHFFFAOYSA-N 298.331 0.985 30 40 CCEB CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(N)=O 4394100 XESJZVSUWXLEPX-LCYFTJDESA-N 250.214 0.437 30 40 CCEB C=CCNS(=O)(=O)c1ccc2c(c1)N(CC)C(=O)CO2 227161912 SGRHBLYIXZULPD-UHFFFAOYSA-N 296.348 0.896 30 40 CCEB COCCn1c(C#N)cc(N)c1N1CCN(C)CC1 225869434 VBOFJIHBUBDUMC-UHFFFAOYSA-N 263.345 0.340 30 40 CCEB N/C(=N\OC(=O)c1ccc[nH]c1=O)c1ccccc1 98211216 BNUVIAQEWJPYGJ-UHFFFAOYSA-N 257.249 0.852 30 40 CCEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)COC 96057838 FKAKPKWLSDRPOC-DMDPSCGWSA-N 255.314 0.594 30 40 CCEB C#CC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 5665581 PDVVOMFLVRFKAZ-KQSJRHEJSA-N 282.292 0.585 30 40 CCEB CC(NNC(N)=S)=C1C(=O)CC(C)(C)CC1=O 5382908 IBFVIUYYRWBCPX-UHFFFAOYSA-N 255.343 0.556 30 40 CCEB CN1C(=O)C(=CNc2ccccc2C#N)C(=O)N(C)C1=O 3189821 FDGMBHPHHPUORG-UHFFFAOYSA-N 284.275 0.904 30 40 CCEB Cc1cccc(/C=c2\sc(=C(C#N)C#N)n(C)c2=O)c1 9479559 ADOPGSWCHMDMEM-QPEQYQDCSA-N 281.340 0.782 30 40 CCEB C=C[C@@]1(C)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 35271729 ZAUMFTVHLHASMN-YGJAXBLXSA-N 296.363 0.814 30 40 CCEB biogenic,in-vitro CO/C(O)=N/S(=O)(=O)c1ncccc1C(=O)N(C)C 65740464 MWJMCNQDUONDJU-UHFFFAOYSA-N 287.297 0.033 30 40 CCEB in-vitro COC(=O)c1cc(CN/C(N)=N/C[C@@H]2CCCO2)oc1C 58166022 ZFKDEZYVDDIWLR-JTQLQIEISA-N 295.339 0.958 30 40 CCEB C[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H](O)[C@@H]1O 5572866 ULUGVKRCRLDUQY-BCYKBWKHSA-N 260.245 0.460 30 40 CCEB CC1(C)CC(=O)/C(=C/[C@H]2CCNC2=S)C(=O)N1 18252239 SFOQPFHYQQRLHU-BESBCXERSA-N 252.339 0.717 30 40 CCEB CC[C@H](C)[C@@H](C(=O)O)n1cc(C#N)c(O)nc1=O 504264383 KTPUTBKFEFYIIK-XPUUQOCRSA-N 251.242 0.492 30 40 CCEB C[C@@H](Oc1ccc(/C=N/NC(N)=S)cc1)C(=O)O 23382663 NJSWNPTVABAIMB-NRLRWNIESA-N 267.310 0.706 30 40 CCEB N#CCCn1cnc2c(C#N)n3c(c2c1=O)CCC3 2273518 KDOYRCAYMULLLG-UHFFFAOYSA-N 253.265 0.930 30 40 CCEB CCS(=O)(=O)N(C)CC(=O)Nc1ccc(CC#N)cc1 175770032 WRCPDJIGGUDNSA-UHFFFAOYSA-N 295.364 0.973 30 40 CCEB Cc1csc(C2=C(N)N(C[C@H](C)O)CC2=O)n1 13731369 JQXROIBTVDJAMF-ZETCQYMHSA-N 253.327 0.344 30 40 CCEB C=CCN(Cc1cn(C)nc1C)[C@H]1CCS(=O)(=O)C1 92360992 QXJOTMQRJAHIRK-ZDUSSCGKSA-N 283.397 0.904 30 40 CCEB C#CCN(CC#CC)C(=O)[C@H]1CSCN1C(=O)CC 72297679 MVEJFGWDAIVWBV-GFCCVEGCSA-N 278.377 0.783 30 40 CCEB CCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 135876614 HPEGNLMTTNTJSP-SJHCENCUSA-N 294.413 0.490 30 40 CCEB in-vitro C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)C3CC(O)C3)[C@@H]2C1 1565553701 IDIBCEMWTOXXKO-RYKAKRHSSA-N 295.379 0.966 30 40 CCEB C#CCN1C(=O)[C@]2(NC(=O)[C@@H]3CCCCN32)c2ccccc21 78931770 ZUZDDSGTMXNJGJ-YOEHRIQHSA-N 295.342 0.804 30 40 CCEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)O 8300562 VHCFTYQXEQQYQR-SDDRHHMPSA-N 282.340 0.100 30 40 CCEB biogenic,in-vitro CC(=O)N1N=C(N)/C(=N/Nc2ccccc2C)C1=O 6056044 LIWDNJIPCLMJEE-GDNBJRDFSA-N 259.269 0.424 30 40 CCEB C[C@H]1C[C@@H](N(N=O)N(C)C)C(C#N)(C#N)C1(C#N)C#N 4837456 CXEYQPIYSIQXOU-VHSXEESVSA-N 271.284 0.922 30 40 CCEB O=C(N[C@H](CS)C(=O)O)c1cnc2ccccc2n1 4775695 JYNBFBYRNOHAND-SNVBAGLBSA-N 277.305 0.743 30 40 CCEB CNC(=O)c1nnn(/N=C\c2ccc(C)cc2)c1O 33337995 SVNWVNRORDBFAI-AUWJEWJLSA-N 259.269 0.534 30 40 CCEB Cc1ccccc1/C(=N\O)[C@@H](CO)S(C)(=O)=O 96524655 AXRZFIYDTXBSMM-PJSNMCHCSA-N 257.311 0.579 30 40 CCEB N#Cc1ncn(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c1C#N 97235235 IFHLMHAHVJCURH-JSGCOSHPSA-N 299.334 0.796 30 40 CCEB N#CCN1CCN(CC(=O)Nc2ccc(F)cc2)CC1 19904105 OMSYYNPNRWNRLZ-UHFFFAOYSA-N 276.315 0.905 30 40 CCEB CC1=C(C(N)=O)C(c2ccc(C#N)cc2)C(C(N)=O)=C(C)N1 19418616 SESUJELHANBCEI-UHFFFAOYSA-N 296.330 0.764 30 40 CCEB COCCNC(=O)N1CCN(c2cc(C#N)ccn2)CC1 42842559 PLORNEIOXGMPQX-UHFFFAOYSA-N 289.339 0.431 30 40 CCEB COCCN(CC(=O)NCCC#N)Cc1ccco1 26449447 JVYHIDZMLBTMSW-UHFFFAOYSA-N 265.313 0.758 30 40 CCEB CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CC 13688867 DBLGZRRSFRHEBQ-MBMNNGIVSA-N 276.383 0.513 30 40 CCEB O=C(O)C[C@H]1S/C(=N/N=C/c2ccccn2)NC1=O 4351456 TWNZROGDCWQZOW-VVESDKHQSA-N 278.293 0.478 30 40 CCEB Cc1cccc(S(=O)(=O)N2CCC[C@H]2CN)c1C#N 97234914 BNPMKPGZFQMEBO-NSHDSACASA-N 279.365 0.979 30 40 CCEB CC(=O)N1N=C(N)/C(=N\Nc2ccc(Cl)cc2O)C1=O 16949036 VPXIYXGLHOSMAC-OQLLNIDSSA-N 295.686 0.474 30 40 CCEB CCC[C@H](N)CNS(=O)(=O)c1ccc(C#N)cc1 95972663 DLTJDTTUAIXJNQ-NSHDSACASA-N 267.354 0.964 30 40 CCEB Oc1ccc(/C=N/NC(=S)N2CCOCC2)cc1 13637594 SHMGGXYUEGWCJF-UKTHLTGXSA-N 265.338 0.933 30 40 CCEB CN([C@@H]1CCN(c2ccc(C#N)cn2)C1)S(C)(=O)=O 1888844104 YNMRVUCLCQPPNS-LLVKDONJSA-N 280.353 0.423 30 40 CCEB CN(C)c1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1 103614294 OCLRLHHSBAUYGB-IDUWFGFVSA-N 285.395 0.730 30 40 CCEB Cc1ccc(S(=O)(=O)OC[C@@H]2COC(=O)N2)cc1 34301330 XZXRYNVWWTZADH-VIFPVBQESA-N 271.294 0.809 30 40 CCEB N#Cc1cccc(C(=O)NCCOCCn2cncn2)c1 606440844 VVSNVTLOGOUJFM-UHFFFAOYSA-N 285.307 0.596 30 40 CCEB CCOc1ccc(/C=N\n2nnnc2N)cc1OCC 30734453 XMVZDHOCOKAWJB-ZSOIEALJSA-N 276.300 0.935 30 40 CCEB COC[C@@H](C)NC(=O)[C@@H](C#N)C(=O)c1ccco1 103502911 SEGNNHROKLSNMT-BDAKNGLRSA-N 250.254 0.753 30 40 CCEB CS(=O)(=O)O[C@@H]1CCCC[C@H]1OS(C)(=O)=O 1729808 CYJMCJOQSFGEJB-HTQZYQBOSA-N 272.344 0.250 30 40 CCEB C/N=C(/N)NCc1cccc(NC(=O)Cn2cccn2)c1 58307623 QXJCZYABESKQHF-UHFFFAOYSA-N 286.339 0.556 30 40 CCEB C[C@H](Oc1ccccc1C#N)C(=O)NCCCOCCO 96003225 YKRCITHKYFABFC-LBPRGKRZSA-N 292.335 0.841 30 40 CCEB N/C(=N\CCOC1CCCC1)NCCCN1CCOCC1 170908312 WQRXSFFGKPJAHD-UHFFFAOYSA-N 298.431 0.572 30 40 CCEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)N(C)C 96056531 DCEYLQUCMJTWDV-GHMZBOCLSA-N 251.330 0.919 30 40 CCEB CCNC(=NC[C@H](c1cnn(C)c1)N(C)C)NCC 97212545 JEEWHFYJQPKFPZ-GFCCVEGCSA-N 266.393 0.598 30 40 CCEB O=c1c2ccccc2c(O)nn1C/C(O)=N/c1ncn[nH]1 26264165 GHEGEEBARYEACL-UHFFFAOYSA-N 286.251 0.508 30 40 CCEB N#Cc1nccnc1N1CC[C@H](N2CCOC2=O)C1 853810400 WPLBZIQVNGJDEV-VIFPVBQESA-N 259.269 0.379 30 40 CCEB NC(=O)C1CCN([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 230093086 JPUYWHKKSZUNBX-XWPZQOPCSA-N 251.330 0.812 30 40 CCEB COc1cc(C(=O)NC[C@H]2CO2)cc(OC)c1OC 95096835 ZLOLPPGBXZMNFM-VIFPVBQESA-N 267.281 0.841 30 40 CCEB N#Cc1ccc(N2CCN(C(=O)C(F)F)CC2)cn1 252482055 CXFBQKBYCHLTTJ-UHFFFAOYSA-N 266.251 0.867 30 40 CCEB N#Cc1cc(S(=O)(=O)N2CC[C@H](N)C2)ccc1F 71242810 AXXMGWBKIYNWAK-VIFPVBQESA-N 269.301 0.419 30 40 CCEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)c2c(c1)COCO2 1063738 KMKATAYJYDSUAY-LZWSPWQCSA-N 275.224 0.935 30 40 CCEB CNC(=O)C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O 12786692 CYKCANWPPJDJAX-NSHDSACASA-N 291.376 0.953 30 40 CCEB OCCN1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)CC1 100971168 ZFIBVWVOPMQOBT-GKAHZJRBSA-N 253.346 0.225 30 40 CCEB C#CCNC(=O)N1CCC[C@@H]1CN1CCOCC1 80619795 CSTAVKJXLZJXCH-GFCCVEGCSA-N 251.330 0.126 30 40 CCEB CC(C)N(C)CC(=O)NCC1CCN(CC#N)CC1 96449634 GCZZETHDAWLUGZ-UHFFFAOYSA-N 266.389 0.678 30 40 CCEB C=CCN1CCN(S(C)(=O)=O)Cc2cccnc21 96060964 YVBAYUSRJGJQKT-UHFFFAOYSA-N 267.354 0.849 30 40 CCEB CCCC(=O)Oc1ccc(/C=N\NC(N)=S)nc1 17020913 YPVICNQIBKLIMB-NSIKDUERSA-N 266.326 0.954 30 40 CCEB N#Cc1ccc(COC(=O)C2=NNC(=O)CC2)cc1 4348868 VGYDLGGMVQZENA-UHFFFAOYSA-N 257.249 0.867 30 40 CCEB C=CCc1ccccc1OC[C@@H](O)CN(CCO)CCO 2451890 DHFQXTWQKGQTSU-HNNXBMFYSA-N 295.379 0.441 30 40 CCEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C 101318921 AEUGTRBIZYDBLG-WRKGLFGNSA-N 276.383 0.513 30 40 CCEB N#CCNC(=O)c1nc(N2CCCC2)ncc1Cl 58148526 VOUDDARGAOAERZ-UHFFFAOYSA-N 265.704 0.984 30 40 CCEB C=CCNS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2 252503516 VEFPWRSKKAXODT-UHFFFAOYSA-N 282.321 0.790 30 40 CCEB COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@@H]2N(C)C)cc1 5674829 FCIWXSHKIPLRQR-WNMQVZLMSA-N 296.392 0.841 30 40 CCEB CO[C@]12OCCN(C)C1=CC(=O)[C@@]1(C)N=NC[C@@H]12 5883092 YMDXVRJQRAHLED-KPXOXKRLSA-N 251.286 0.598 30 40 CCEB COC(=O)CC(CC(=O)OC)[C@@H](C#N)C(=O)OC 5605532 XUMOQNROQCXQMM-MRVPVSSYSA-N 257.242 0.042 30 40 CCEB COC1=CC(=O)[C@@H]2CC=C[C@H]3CC(=O)O[C@H]1[C@@]32CO 5495819 HLTOHZHTDZDJEN-AWRWRYAPSA-N 264.277 0.586 30 40 CCEB CCN(C[C@@H](C)C#N)C(=O)Cn1cnc(C#N)c1C#N 97146351 UIRBFHKUSDRABZ-JTQLQIEISA-N 270.296 0.635 30 40 CCEB CCS(=O)(=O)c1ccc(S(=O)(=O)NCC#N)cc1 79105388 YSULYDWXXDAXDB-UHFFFAOYSA-N 288.350 0.282 30 40 CCEB CN1N=C(N)/C(=N\Nc2ccc(C(=O)O)cc2)C1=N 25174847 ZQDBAYWLFLWNQH-GBVPVGIZSA-N 260.257 0.348 30 40 CCEB Cn1ncc2c1C(=O)N(O)[C@@H]1c3ccccc3C(=O)N21 6858631 JQGXTTCVPHFOLL-LLVKDONJSA-N 270.248 0.924 30 40 CCEB CN(C)c1ccc(/C=C2/C(=O)NC(=S)[C@H](N)C2=O)cc1 20494062 LTXMBSLIQBFVNE-PFEDMVJOSA-N 289.360 0.490 30 40 CCEB N#Cc1cccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)c1 218643308 MYZWFQRBOMZZRT-SNVBAGLBSA-N 298.345 0.147 30 40 CCEB CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C=O 225639054 HCYMMUZPNHACNH-RWMBFGLXSA-N 293.300 0.635 30 40 CCEB Cc1nsc(N2CCN(c3nccnc3C#N)CC2)n1 96424104 YASFYAOTTCMQDA-UHFFFAOYSA-N 287.352 0.835 30 40 CCEB CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1sccc1C#N 44357468 OBANTZTZDLYORW-VIFPVBQESA-N 299.377 0.982 30 40 CCEB C=CCNC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 3563798 YQXWHAQBQISSTL-YGRLFVJLSA-N 279.340 0.789 30 40 CCEB CS(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 32610906 QFEGGCCXYPAKHS-UHFFFAOYSA-N 293.348 0.276 30 40 CCEB N#CCn1ccn(CCc2ccccc2)c(=O)c1=O 2087046261 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C=CCn1nc2c(=O)n(-c3ccccc3)ccn2c1=O 1889191920 VUEAJKYBGDHRBI-UHFFFAOYSA-N 268.276 0.833 30 40 CCEB C#CCNC(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 40489153 QZPKEQXHGIMJPF-SNVBAGLBSA-N 275.230 0.310 30 40 CCEB C#CCNC(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 13985442 MDQPIWTZLWOHSO-UHFFFAOYSA-N 292.291 0.324 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C(=O)O 218387062 ADYUBQMMBOQPKE-JFGNBEQYSA-N 283.280 0.931 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)C#N 252513884 ANVZSHPVGDUCJG-IJLUTSLNSA-N 280.305 0.147 30 40 CCEB C/C(=N\C[C@H](O)CO)c1cc2ccccc2oc1=O 5369864 XBMGMEDHQPZYNZ-ZRRZQRFHSA-N 261.277 0.955 30 40 CCEB C=CCNc1nc(C(=O)OCC(=O)NC(=O)NC)cs1 3526147 ZNHNSMVFLVEJBR-UHFFFAOYSA-N 298.324 0.353 30 40 CCEB CCN(CC)CCNC(=O)/C(O)=N/c1nnc(C)s1 1890781 GGVTUWAUPSMXMO-UHFFFAOYSA-N 285.373 0.893 30 40 CCEB COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 104136159 UTPFDKXWTHZKKP-UOYSOXIMSA-N 298.298 0.968 30 40 CCEB CCN1C(=O)C(=O)N(Cc2ccccc2C#N)C1=O 5230808 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282.325 0.151 30 40 CCEB CCN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 19322502 WBHZYIITYMITBK-UHFFFAOYSA-N 282.369 0.469 30 40 CCEB Cn1c(Oc2cccnc2)c(C#N)c(=O)n(C)c1=O 14264824 IEPBMFORMLLXEA-UHFFFAOYSA-N 258.237 0.143 30 40 CCEB CN(C)CCCNC(=O)c1ccc(/C=N/O)nc1 1746794 OKVPUPXLGMFODQ-OQLLNIDSSA-N 250.302 0.571 30 40 CCEB CN1CCO[C@H](CNCCOc2ccccc2C#N)C1 72267864 OBMNMXAGQRRYHR-CQSZACIVSA-N 275.352 0.857 30 40 CCEB C#CCN1CCN(S(=O)(=O)N(C)CCCC)CC1 90445408 SCGSXPHAUNMJBF-UHFFFAOYSA-N 273.402 0.214 30 40 CCEB N#Cc1cccc(C(=O)NCC#CCN2CCOCC2)c1 75164876 RECJEFXQTDYVEJ-UHFFFAOYSA-N 283.331 0.624 30 40 CCEB C=CCNS(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 74936294 KVIAVQXJJIWIHI-UHFFFAOYSA-N 282.321 0.506 30 40 CCEB N#C[C@]1(C(=O)O)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@@H]3[C@@H]2C1 242687494 UIYYKNXBUXXKJC-OOCVHHAESA-N 255.295 0.282 30 40 CCEB CC1(C)OB(c2ccnc(NS(C)(=O)=O)c2)OC1(C)C 205729766 NRFBNOUSQYENDQ-UHFFFAOYSA-N 298.173 0.752 30 40 CCEB COCC(=O)NCC1CCN(c2nccnc2C#N)CC1 206600753 PICIPTFSQMWIMQ-UHFFFAOYSA-N 289.339 0.327 30 40 CCEB CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1C 101318926 PZCKSUDFLPDXAK-WKXNROIISA-N 290.410 0.903 30 40 CCEB CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)O 102008492 HXVLHYNZFCBJGK-SECBINFHSA-N 258.318 0.792 30 40 CCEB CC(C)=C1[C@@H]2C=C[C@@H]1[C@H]1C(=O)[C@@]3(CO)O[C@@H]3C(=O)[C@H]21 104217765 AFCPPFFSVWTLEO-GXGJUYKUSA-N 260.289 0.653 30 40 CCEB C=CCCO[C@H](C)C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1 76044854 AECVYPRJZKOHSI-PWSUYJOCSA-N 294.355 0.994 30 40 CCEB C#CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)CCC3 22610543 CJDQXETWEFPBHT-UHFFFAOYSA-N 297.314 0.730 30 40 CCEB COCC/N=C(/N)NC[C@H]1COc2ccccc2O1 58157784 OFBPBCDJGXEQFI-JTQLQIEISA-N 265.313 0.377 30 40 CCEB CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C#N)cc1 218401877 VQJTXYYQFYIDSA-RWMBFGLXSA-N 264.350 0.980 30 40 CCEB N#Cc1ncn(Cc2nc3ccccc3c(=O)[nH]2)n1 14143267 OSYZXSXHBXKQAV-UHFFFAOYSA-N 252.237 0.435 30 40 CCEB N#CCN(CC#N)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2058202 NICKIVRUXGNIKT-UHFFFAOYSA-N 289.207 0.992 30 40 CCEB 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252.255 0.597 30 40 CCEB C=C(C)CN1CCC(NC(=O)CNC(C)=O)CC1 106291112 PQSZPDBQDBUJJO-UHFFFAOYSA-N 253.346 0.279 30 40 CCEB CCS(=O)(=O)N1CCN(c2ncccc2C#N)CC1 49876968 PANYCWUWRUIAOO-UHFFFAOYSA-N 280.353 0.425 30 40 CCEB N#CCCn1ncc2c(N3CCC[C@@H](CO)C3)ncnc21 65520588 HDWPTUZUOWAKET-LLVKDONJSA-N 286.339 0.949 30 40 CCEB Cc1nnc(N/N=C/c2ccccc2C(=O)O)n1N 6790227 CPQBZSJMGYIEJE-AWNIVKPZSA-N 260.257 0.445 30 40 CCEB CCCS(=O)(=O)ON1C(=O)c2ccccc2C1=O 45929301 ZNCLKJWQANRJGJ-UHFFFAOYSA-N 269.278 0.954 30 40 CCEB C=CCNC(=O)N1[C@H]2CC[C@H]1CC1(C2)CN(C)C(=O)CO1 1888917933 XSSMXLRIIGOAGR-RYUDHWBXSA-N 293.367 0.736 30 40 CCEB Cc1csc(C2=C(N)N(CCCO)CC2=O)n1 13721083 FROWKRJDDDIDTN-UHFFFAOYSA-N 253.327 0.346 30 40 CCEB N#Cc1cnn(C(=O)c2cccc([N+](=O)[O-])c2)c1N 6225126 VBMLKIJVLOQLIE-UHFFFAOYSA-N 257.209 0.934 30 40 CCEB Cc1cc(C/N=C(/N)N2CCSCC2)ncn1 97021842 OFZYSUDXVHCDTH-UHFFFAOYSA-N 251.359 0.649 30 40 CCEB C#CC[C@H](NC(=O)c1cccc(N(C)C)c1)C(N)=O 95441732 LPZHIIWSZUWFRZ-LBPRGKRZSA-N 259.309 0.360 30 40 CCEB 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0.052 30 40 CCEB C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3[C@H]4O[C@@H]4[C@H](O)[C@]3(C)[C@@H](O)[C@@H]12 102984370 NWSWVIKHALGAER-LZVPARNYSA-N 280.320 0.249 30 40 CCEB C#CCN1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1 38109109 ZQJBCWUNWDYUOM-UHFFFAOYSA-N 299.783 0.675 30 40 CCEB Cc1noc(C)c1Cn1c(=O)c(C#N)c2n(c1=O)CCC2 6646951 XRQSKNYPTFATEA-UHFFFAOYSA-N 286.291 0.481 30 40 CCEB C=C(Cl)Cn1cnc2c1c(=O)n(C)c(=O)n2C 7064808 KMQZQBILCGVIBP-UHFFFAOYSA-N 254.677 0.186 30 40 CCEB C[C@H]1CN(C)CCN1C(=O)CN(C)c1ccc(C#N)cn1 89938014 ZQPACFUWKBCOJT-LBPRGKRZSA-N 287.367 0.552 30 40 CCEB N#Cc1nc(NC(=O)CNC(=O)c2ccco2)[nH]c1C#N 26271024 BSDDBJDWQZISEN-UHFFFAOYSA-N 284.235 0.115 30 40 CCEB COc1cccc(C2[C@@H](C#N)C(=O)NC(=O)[C@H]2C#N)c1 17125001 HNZLUSPYRZTSDQ-FOSCPWQOSA-N 269.260 0.715 30 40 CCEB C=CCNC(=O)NC(=O)COc1ccc(C(=O)NC)cc1 32783849 OHZZCGWWAMPNBU-UHFFFAOYSA-N 291.307 0.437 30 40 CCEB COc1ccc(/C=N/N/C(N)=N/[N+](=O)[O-])cc1OC 6484622 SSNJURIPIFZHJA-WUXMJOGZSA-N 267.245 0.134 30 40 CCEB 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280.202 0.112 30 40 CCEB CN(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1C#N 7702734 DISHFNLISPZDSC-UHFFFAOYSA-N 293.348 0.457 30 40 CCEB C=CCOC[C@@H]1CN(C(=O)COC)Cc2nnn(CC)c21 2055747505 BVOFLDJNWXLKEZ-NSHDSACASA-N 294.355 0.573 30 40 CCEB C#CCNC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 22762249 VJMYAASSKWPIRP-UHFFFAOYSA-N 278.333 0.372 30 40 CCEB CN(Cc1ccccc1F)C(=O)Cn1cnc(C#N)n1 14144118 IOJTYDOKAFVMQX-UHFFFAOYSA-N 273.271 0.947 30 40 CCEB N#Cc1ccncc1N1CCC[C@H](N2CCNC2=O)C1 94150263 ZTKQORXCDOYTOG-LBPRGKRZSA-N 271.324 0.947 30 40 CCEB CN(C)C[C@@H]1CN(C[C@H](C#N)CCC#N)CCO1 69969792 AMWSCZBILMJSAB-QWHCGFSZSA-N 250.346 0.692 30 40 CCEB C=CCCS(=O)(=O)Nc1ccc(-n2cncn2)nc1 95971734 VTTHXELZSKKMLG-UHFFFAOYSA-N 279.325 0.980 30 40 CCEB O=C1N/C(=N\N=C\c2ccco2)S[C@@H]1CCO 8379365 WLAJEDWXWUXBGR-JMUHATKESA-N 253.283 0.584 30 40 CCEB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CC/C(O)=N/c1ncn[nH]1 23142398 ZJVWZUQRNSKYLT-RKDXNWHRSA-N 291.311 0.958 30 40 CCEB Cc1cc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)on1 58195567 DMEGZBXIFSCVEI-UHFFFAOYSA-N 287.279 0.667 30 40 CCEB COc1ccccc1CNS(=O)(=O)N(C)CCC#N 28083077 DUXITSBUXJIRIE-UHFFFAOYSA-N 283.353 0.875 30 40 CCEB C#CCNC(=O)Cn1cnc2cc(F)ccc2c1=O 8506794 AGKGAPWQWADVGU-UHFFFAOYSA-N 259.240 0.285 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCCNC1 70430977 VRPLBNCIADLXPN-LBPRGKRZSA-N 279.365 0.897 30 40 CCEB N#CCN(CC#N)C(=O)COCCOc1ccccc1 69878487 OAUBDVUSVOLQSO-UHFFFAOYSA-N 273.292 0.958 30 40 CCEB N#Cc1cccc(S(=O)(=O)NCCCOCCO)c1 95468730 YMKNEORVGCEOQZ-UHFFFAOYSA-N 284.337 0.236 30 40 CCEB C=CCNC(=S)N1CCC[C@H](C(=O)N(C)C)C1 95956790 JRWDNJJWOBSEMJ-JTQLQIEISA-N 255.387 0.847 30 40 CCEB O=c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)[nH]c(=O)[nH]1 3131527 DTQXADOFBNSGCA-WUXMJOGZSA-N 260.209 0.722 30 40 CCEB O=C(ON1C(=O)CCC1=O)[C@H]1COc2ccccc2O1 101469352 HSCQYHPEIJDIHN-SNVBAGLBSA-N 277.232 0.434 30 40 CCEB CC(=O)O/N=C(/c1ccc2c(c1)OCO2)N1CCOCC1 52659 DLYNIFVRJAKBOD-PFONDFGASA-N 292.291 0.972 30 40 CCEB N[C@@H]1Cc2nonc2C/C1=N/c1ccc2nonc2c1 100018111 YFJRMAKUJCEJJK-IQZYPBNMSA-N 270.252 0.804 30 40 CCEB COC(=O)CCCCC(=O)ON1C(=O)CCC1=O 2387193 ILDXDBSWYJDHAL-UHFFFAOYSA-N 257.242 0.327 30 40 CCEB in-vitro N#Cc1cnn(-c2ccc3nnc(C(F)(F)F)n3n2)c1N 72206515 RETHYJWOWANFQW-UHFFFAOYSA-N 294.200 0.783 30 40 CCEB CN(C)CCCNC(=O)C(=O)Nc1ccccc1C#N 4583620 IPFLVDHPOVZSIF-UHFFFAOYSA-N 274.324 0.565 30 40 CCEB C#CCNC(=O)c1ccc(CS(C)(=O)=O)cc1 14181195 OBYXMCMSQQLZLZ-UHFFFAOYSA-N 251.307 0.594 30 40 CCEB CCOC(=O)CN1CCN(c2cc(C#N)ccn2)CC1 47858623 XPAAHKPOTPQMGJ-UHFFFAOYSA-N 274.324 0.638 30 40 CCEB C[C@@H](CC[C@H](C)OS(C)(=O)=O)OS(C)(=O)=O 1608673 JDZNTUQRMDAIRO-YUMQZZPRSA-N 274.360 0.496 30 40 CCEB in-vitro CN(C)c1nc(N)nc(COc2ccc(C#N)cc2)n1 16341183 XNODRIXLOHKBPJ-UHFFFAOYSA-N 270.296 0.970 30 40 CCEB COc1cccc([C@H]2NC(=S)NC(=O)[C@@H]2C#N)c1 17124954 WURAQVDCBVJEHB-NXEZZACHSA-N 261.306 0.880 30 40 CCEB CCCS(=O)(=O)N1CC[C@@H](Oc2nccnc2C#N)C1 225804353 CQXRCUDLXKHSNL-SNVBAGLBSA-N 296.352 0.541 30 40 CCEB N#Cc1cnc(SCC(=O)NCc2ccco2)nc1N 419944 CINOTXIAGAWJJO-UHFFFAOYSA-N 289.320 0.932 30 40 CCEB C=C1C(=O)O[C@@H]2[C@H]1CC[C@H]1CO[C@@H]3CC(=O)[C@]2(C)[C@]13O 4972302 FMMLMVQJDDLENY-PYCMFWNTSA-N 278.304 0.603 30 40 CCEB COC(=O)CN/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3671499 ZKYNPLBRFVJWRM-VZUCSPMQSA-N 282.212 0.600 30 40 CCEB CCOc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 4179698 FAMLISRCMXGIFS-UHFFFAOYSA-N 276.252 0.219 30 40 CCEB N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H]2CO)cc1 89781010 OQCJKIVJALTOLP-WCQYABFASA-N 280.349 0.998 30 40 CCEB N/C(=N\Cc1nc(C2CC2)no1)N1CCOCC1 195529977 SFDPFJAFUQPGHL-UHFFFAOYSA-N 251.290 0.094 30 40 CCEB COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@H]2N(C)C)cc1 5674808 FCIWXSHKIPLRQR-ADFWIADRSA-N 296.392 0.841 30 40 CCEB C[C@H]1CS(=O)(=O)C[C@@H]1OS(=O)(=O)c1ccccc1 3069101 AXJILPMRZGFZMR-ONGXEEELSA-N 290.362 0.825 30 40 CCEB Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2C)n1 14134773 YFZWDSDPJYDCBS-ZETCQYMHSA-N 294.365 0.944 30 40 CCEB CS(=O)(=O)N(CC(=O)O)c1ccc(C#N)cc1 40162986 SGWJPGWKAKATMG-UHFFFAOYSA-N 254.267 0.409 30 40 CCEB N#C[C@@H]1CN([C@H]2CCN(CC(F)(F)F)C2=O)CCO1 78922695 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O=C1NC(=O)C(/C=N/c2ccc(OC(F)F)cc2)C(=O)N1 4837320 ICTWYXGVCDUYTL-PJQLUOCWSA-N 297.217 0.973 30 40 CCEB CC1(C)OC(=O)C(=NNc2ccccc2C(=O)O)C(=O)O1 4814953 IFMAKMJODGUOBT-UHFFFAOYSA-N 292.247 0.989 30 40 CCEB C=CCNC(=O)CN1C[C@@H]2CCC[C@]2(C(=O)OC)C1 97082968 WTMINQOMJNZECR-FZMZJTMJSA-N 266.341 0.564 30 40 CCEB COc1cc(/C=N/N2CC(=O)NC2=O)ccc1OCC#N 8217036 IMVWLSHJZXPHFP-VIZOYTHASA-N 288.263 0.483 30 40 CCEB N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccccc1 55227829 SHFODPSQQBVISV-IACUBPJLSA-N 280.287 0.875 30 40 CCEB C[C@H](O)[C@@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 16322537 BHHRWESKXPARKN-LNSITVRQSA-N 277.320 0.213 30 40 CCEB N#Cc1ccc(C(=O)NCCCn2cncn2)cc1 31443465 DOFDPZLHFUMHGQ-UHFFFAOYSA-N 255.281 0.970 30 40 CCEB CC(C)NC(=O)[C@@H](C#N)C(=O)CN1CCCCCC1=O 100828061 QFTSTNFUVYAAJQ-NSHDSACASA-N 279.340 0.622 30 40 CCEB CCN(CCO)c1nc(N)c(C#N)c(CC#N)c1C#N 25746928 JAIUOVIOSQFFCU-UHFFFAOYSA-N 270.296 0.292 30 40 CCEB CC#CCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 95961361 HBEUIGRBZFVRPD-CHWSQXEVSA-N 270.398 0.251 30 40 CCEB COc1ccc(/C=N\NC(N)=S)cc1S(=O)(=O)O 33659939 AMVHHRPVVFXEPE-WZUFQYTHSA-N 289.338 0.109 30 40 CCEB CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C#N 242687303 UEFDBSAQGHHGDT-GMTAPVOTSA-N 254.286 0.557 30 40 CCEB CC/N=C(/NCCC(=O)NCCOC)NCc1ccco1 75582990 QXVSTECAQOITCA-UHFFFAOYSA-N 296.371 0.487 30 40 CCEB O=c1c2ccccc2nnn1C/C(O)=N/c1ncn[nH]1 26260612 QWSPMQXJNVXVCK-UHFFFAOYSA-N 271.240 0.198 30 40 CCEB NC(=O)C1CCN([C@@H]2/C(=N/O)[C@@H]3CC[C@@H]2C3)CC1 100971159 JPUYWHKKSZUNBX-PAJCYTKYSA-N 251.330 0.812 30 40 CCEB N#Cc1ccc(OCC(=O)N2CCNC(=O)C2)c(Cl)c1 29512820 PNMOGYAGPLADKR-UHFFFAOYSA-N 293.710 0.549 30 40 CCEB C=C(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O 2583208 SMUGUEYZXFUXTD-SSDOTTSWSA-N 259.258 0.995 30 40 CCEB C=CCN1/C(=N/C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21 8554608 MPWCLEKZJVNRIA-RJFNAFCJSA-N 299.377 0.183 30 40 CCEB CS(=O)(=O)CCNC(=O)NCc1ccc(C#N)cc1F 75584450 JGYHWKABASPESX-UHFFFAOYSA-N 299.327 0.541 30 40 CCEB CS(=O)(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 14182812 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Cn1c(O)c(C(=O)/C=C/c2cccs2)c(=O)n(C)c1=O 5219249 ZKNBABGDVNXXMM-AATRIKPKSA-N 292.316 0.747 30 40 CCEB CC1(C)CN(CC(=O)NC2(C#N)CCCC2)CC[S@]1=O 79074565 JBVMPVTUJNRGDD-FQEVSTJZSA-N 297.424 0.782 30 40 CCEB C#CCN1CCN(CCn2ccc([N+](=O)[O-])n2)CC1 89946195 UKKCVFQNWIKKSC-UHFFFAOYSA-N 263.301 0.042 30 40 CCEB CS(=O)(=O)[C@H]1CCN(C(=O)c2cccc(C#N)c2)C1 96098047 WBQPDKMRWYMHTG-LBPRGKRZSA-N 278.333 0.817 30 40 CCEB Cn1c(N2CC[C@@H]3CCCC[C@@H]32)c(C#N)c(=O)n(C)c1=O 95393453 QRARRNGFBZJHLT-JQWIXIFHSA-N 288.351 0.725 30 40 CCEB CN(C[C@@H](O)CN1CCOCC1)c1ccc(C#N)cc1F 81015740 HYEIQKGLJDVKOI-CYBMUJFWSA-N 293.342 0.827 30 40 CCEB N#CC1(C(=O)O)C[C@@H]2[C@@H]3CS(=O)(=O)C[C@H]3[C@@H]2C1 217452004 UIYYKNXBUXXKJC-OKTGDZTBSA-N 255.295 0.282 30 40 CCEB CN1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 101319001 ZUUSUOVUXYSHRW-WRKGLFGNSA-N 274.367 0.123 30 40 CCEB CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1C 101319050 ZGJWMJXBHJGRGM-GMGCLXRWSA-N 290.410 0.759 30 40 CCEB C/C(=N/Nc1n[nH]c(=S)n1N)c1c(O)cc(C)oc1=O 104273673 ANCIESRAROQVOH-XGICHPGQSA-N 296.312 0.458 30 40 CCEB C/C(O)=C/C(C)=N\c1c(N)n(C)c(=O)n(C)c1=O 104061237 AFPZREWKINBYKL-YXBSEFFXSA-N 252.274 0.220 30 40 CCEB C=CCc1c(COC)nc(N2CCN(CC)CC2)[nH]c1=O 22448658 ATLUHPQDBPRACB-UHFFFAOYSA-N 292.383 0.787 30 40 CCEB C#C[C@@H](C)OC(=O)C1CCN(C(=O)N(C)C)CC1 96442467 WDISILNRHDEHKB-SNVBAGLBSA-N 252.314 0.945 30 40 CCEB C#CCN1CCN(C(=O)C2(O)Cc3ccccc3C2)CC1 73640697 QJXIVPHZVDVPDU-UHFFFAOYSA-N 284.359 0.294 30 40 CCEB O=S1(=O)CC[C@@H](NCC/N=C\c2ccncc2)C1 96299267 MQVUIRVPWWTULX-OJLMPMFISA-N 267.354 0.277 30 40 CCEB C#CCN1Cc2c(cc3c(c2OC)OCO3)[C@@H](O)C1 95470448 ONSITZVATIAGDL-NSHDSACASA-N 261.277 0.906 30 40 CCEB CCOC(=O)N1CCC(N/C(N)=N/C[C@H]2CCCO2)CC1 161474838 NCOMEMAFDWBCQB-GFCCVEGCSA-N 298.387 0.691 30 40 CCEB CN(C)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 40091217 PNXAGGDDTOJVDH-UHFFFAOYSA-N 259.313 0.757 30 40 CCEB CCn1cc(C#N)c(=O)n(Cc2cc(C)no2)c1=O 21593330 WIIUGUWVVNNOIX-UHFFFAOYSA-N 260.253 0.246 30 40 CCEB O=[N+]([O-])c1ccc(C2=NOC(=N/O)/C2=N\O)cc1 100097824 LAXPJFMDURWNLF-PNQPDEHRSA-N 250.170 0.947 30 40 CCEB C#CCNC(=O)[C@@H](C)n1nnc(-c2cccc(F)c2)n1 31735909 VQQJCNYWPOCEEJ-SECBINFHSA-N 273.271 0.790 30 40 CCEB CN(CCC#N)C(=S)NCCCN1CCOCC1 25777168 ZGBJAMVCSISWCQ-UHFFFAOYSA-N 270.402 0.429 30 40 CCEB CS(=O)(=O)OCCOc1cccc([N+](=O)[O-])c1 3199848 ZYGLMAHIZSPWHF-UHFFFAOYSA-N 261.255 0.950 30 40 CCEB NC(=N\N=C/c1ccco1)/C(N)=N/N=C\c1ccco1 73062102 SHDKECCKJNMFKT-DUGOVBPYSA-N 272.268 0.955 30 40 CCEB CCOC(=O)C[C@H](C)[C@@](CS)(NC(C)=O)C(=O)O 1569992540 CBZIEJWKCASHML-WRWORJQWSA-N 277.342 0.465 30 40 CCEB COc1c(O)ccc(C(=O)O)c1/C=N/Nc1nonc1N 17087281 JFNTYYIQARFXNT-YIXHJXPBSA-N 293.239 0.510 30 40 CCEB N#Cc1ccc(OCC(=O)NCCN2CCOCC2)cc1 19430465 UMEPJMPMJPRNEZ-UHFFFAOYSA-N 289.335 0.385 30 40 CCEB N#Cc1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1 45743178 RTFZGCABUCUYLN-LLVKDONJSA-N 266.322 0.873 30 40 CCEB Cc1[nH]c2ccccc2c1/C=N\N/C(N)=N/[N+](=O)[O-] 50446671 QVCRMJPJTXAWMU-MLPAPPSSSA-N 260.257 0.906 30 40 CCEB CN(C)/C=C/C(=O)c1cnc2n(c1=O)CCS2 1395791 COWHMGVDJSMPII-ONEGZZNKSA-N 251.311 0.607 30 40 CCEB CC1=CC[C@@]2(C#N)C3(N=C(N)[C@]2(C#N)C1)OCCO3 19818482 VOVRHYJXRBXJDF-NEPJUHHUSA-N 258.281 0.818 30 40 CCEB Cc1cc(=O)[nH]c(NN[C@H](C#N)c2cccc(O)c2)n1 17219206 XDIJIOJROJNLKP-LLVKDONJSA-N 271.280 0.965 30 40 CCEB N#CCOc1nc(N2CCCC2)nc(N2CCCC2)n1 3626619 HEJCUOFEZLZVFM-UHFFFAOYSA-N 274.328 0.974 30 40 CCEB Cc1nnc(C)n1/N=C/c1ccc(OCC(N)=O)cc1 39335 XQTYAGZHXRVXFP-VIZOYTHASA-N 273.296 0.641 30 40 CCEB COC(=O)C(=NNc1cccc(F)c1)C(=O)OC 105252229 GHJIYAMXFFUKDZ-UHFFFAOYSA-N 254.217 0.940 30 40 CCEB O=[N+]([O-])C1=C(Nc2ccccc2)/C(=N/O)S(=O)(=O)C1 100532907 AHIRAGVKGURJSH-BENRWUELSA-N 283.265 0.803 30 40 CCEB O=C(NC/C(O)=N/c1ncn[nH]1)c1ccc2c(c1)OCO2 23141943 QLOKSMSMNHGBKC-UHFFFAOYSA-N 289.251 0.551 30 40 CCEB N#CCc1c(C#N)c(N)nc(N2CCC[C@@H](CO)C2)c1C#N 25357858 XPMFPHBVDSPPTL-SNVBAGLBSA-N 296.334 0.682 30 40 CCEB C#CCOC(=O)Cc1csc(N2CCCC2=O)n1 73192489 KDPNYTGBXDTXJI-UHFFFAOYSA-N 264.306 0.989 30 40 CCEB C=C(C)CN1CCN(C(=O)CCn2nnnc2C)CC1 72398274 QMANRBICXWVGRY-UHFFFAOYSA-N 278.360 0.092 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)CO 225639180 RWPROUMHEZFHMU-YNEHKIRRSA-N 295.316 0.428 30 40 CCEB N#Cc1ccc(N2CCO[C@@H](C(=O)NC3CC3)C2)cn1 1888850459 WUURWFPAGDIEDG-CYBMUJFWSA-N 272.308 0.437 30 40 CCEB CN(C)[P+](On1nnc2cccnc21)(N(C)C)N(C)C 12359252 YODXEGYEZLVDMR-UHFFFAOYSA-N 298.311 0.617 30 40 CCEB in-vitro Cc1cc(O)n([C@H]2CCS(=O)(=O)C2)c(=O)c1C#N 62716035 MDURDWUDBXQQRV-QMMMGPOBSA-N 268.294 0.094 30 40 CCEB Cc1cc(N2CCN(c3ccc(C#N)cn3)CC2)nc(N)n1 71821682 BKWBJAQNCDCAPH-UHFFFAOYSA-N 295.350 0.961 30 40 CCEB O=C(O)C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccncc1 62716255 RBYCZZCCZWHPBK-SECBINFHSA-N 287.275 0.012 30 40 CCEB COc1cc(C#N)c(S(=O)(=O)N2CCCC2)cc1N 223704312 ILLYUBVPQPSSIK-UHFFFAOYSA-N 281.337 0.934 30 40 CCEB C=CC/N=C(/NCCCOC)NC[C@H]1CCCO1 75127789 ZMCVWQCGCUCTNO-GFCCVEGCSA-N 255.362 0.923 30 40 CCEB C=CCNC(=O)N1CCN(C[C@H](O)c2ccco2)CC1 85466875 VJGBFOCNHXEXHV-LBPRGKRZSA-N 279.340 0.826 30 40 CCEB O=C1N/C(=N/c2nc3cc([N+](=O)[O-])ccc3[nH]2)N=C1O 16980701 NKXWQSOCOUMVDH-UHFFFAOYSA-N 274.196 0.545 30 40 CCEB C#CCNC(=O)N[C@]1(C(=O)O)CCc2ccccc21 38342099 FTCOIUQEHUCDGY-CQSZACIVSA-N 258.277 0.845 30 40 CCEB in-vitro Cc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1 1724869 NHZHYDLQNOGEEA-GXDHUFHOSA-N 291.332 0.941 30 40 CCEB CN1CCc2c(C#N)c(N3CCOCC3)n3cnnc3c2C1 13692530 BOQYKNNWBCZMCR-UHFFFAOYSA-N 298.350 0.425 30 40 CCEB O=[N+]([O-])c1cccc(/C=N/N[C@H]2CCS(=O)(=O)C2)c1 5024981 CYNGFGRKGBWNSZ-QVIVLVACSA-N 283.309 0.705 30 40 CCEB N#Cc1ncn(Cc2cc(=O)n3ccccc3n2)n1 14144309 UBXMPIIBTHVYPE-UHFFFAOYSA-N 252.237 0.206 30 40 CCEB N#C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)CCN1C1CC1 95395567 JDBHCXQZYJGVLG-KGLIPLIRSA-N 293.367 0.381 30 40 CCEB C#CC[C@H](CC)NC(=O)N1CCOC[C@H]1C[C@H](C)O 253369953 KLOBOQBGQGWPAV-RWMBFGLXSA-N 268.357 0.970 30 40 CCEB C=CCn1nnc(NS(=O)(=O)c2ccccc2)n1 10010791 XRFGOYMCGJDFDQ-UHFFFAOYSA-N 265.298 0.660 30 40 CCEB Cn1ccnc1CN1CCN(C[C@H](C#N)CCC#N)CC1 69377943 WTCWIPHVAIGXQA-AWEZNQCLSA-N 286.383 0.981 30 40 CCEB C#CC[C@H](NC(=O)Nc1cccc(C#C)c1)C(N)=O 95942594 DSVZJNYNHIWPFI-LBPRGKRZSA-N 255.277 0.667 30 40 CCEB N#C[C@@H](C(=O)N1CCOCC1)c1cc(Cl)ncn1 225828959 ZCRZNAZEQDZMDX-MRVPVSSYSA-N 266.688 0.596 30 40 CCEB N#CCOC(=O)CCNS(=O)(=O)c1cccs1 5971503 MTYPXPCSGWEVEC-UHFFFAOYSA-N 274.323 0.483 30 40 CCEB CC(C)N1CCN(CC#CCOC2CCNCC2)CC1 1889043936 AMAVWUKUYQKAKR-UHFFFAOYSA-N 279.428 0.784 30 40 CCEB CCC(=O)Oc1ccc(/C=N\NC(N)=S)nc1 5203032 OYUAXYHBKMCVFP-ACAGNQJTSA-N 252.299 0.564 30 40 CCEB Cc1oc(NC(=O)CN2CCNC(=O)C2)c(C#N)c1C 12810655 UEEUVCFXQNWVGF-UHFFFAOYSA-N 276.296 0.138 30 40 CCEB C=CCO[C@@H]1C[C@H]2CN(C(=O)C3(F)CC3)CCN2C1 1565549595 VDCUWXBVOYQRMB-NWDGAFQWSA-N 268.332 0.976 30 40 CCEB COc1ccc(C(=O)[C@@H]2[C@@]3(C#N)C(N)=NC(=O)[C@]23C#N)cc1 100246702 CGRVGLMTBACJTE-UGFHNGPFSA-N 294.270 0.425 30 40 CCEB CCOC(=O)C(=Nc1cc(C)n[nH]1)C(=O)OCC 4024100 KOGGBMMQKLSDFB-UHFFFAOYSA-N 253.258 0.917 30 40 CCEB CCc1ccccc1NN=C1C(=O)NC(=S)NC1=O 5489523 YLKUOMUTSWNFHT-UHFFFAOYSA-N 276.321 0.548 30 40 CCEB COC(=O)c1ccsc1-n1cc(C#N)c(=O)n(C)c1=O 5669926 WCVAKMCSXUTXEC-UHFFFAOYSA-N 291.288 0.256 30 40 CCEB COc1ccc(OC)c(/C=N/N=C(\N)c2nonc2N)c1 8566554 YGPUPIMBYVYNAX-GIDUJCDVSA-N 290.283 0.408 30 40 CCEB N#Cc1ncn(C[C@@H](O)COCc2cccs2)n1 95438892 SFPPGJITHNPCFD-SECBINFHSA-N 264.310 0.789 30 40 CCEB C#C[C@H](C)OC(=O)CCn1nnc2ccccc2c1=O 95961033 AEQFMSFDPZQJER-JTQLQIEISA-N 271.276 0.747 30 40 CCEB O=c1ccc(-c2ccco2)nn1C/C(O)=N/c1ncn[nH]1 95477057 CVOKRFCWAXZZDN-UHFFFAOYSA-N 286.251 0.910 30 40 CCEB COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCO 39947554 MNEWXBJZNVNHCM-UHFFFAOYSA-N 287.275 0.359 30 40 CCEB in-vitro C=C(Br)Cn1cnnc1[S@@](C)=O 71804167 MPRWJBKXCHPNKG-LBPRGKRZSA-N 250.121 0.924 30 40 CCEB C[C@H](CC(=O)O)NS(=O)(=O)c1cccc(F)c1C#N 70393963 XLGRZMBJNIUKSB-SSDOTTSWSA-N 286.284 0.839 30 40 CCEB N#CC1(NC(=O)CN[C@@H]2CCc3ncnn3C2)CCCC1 89885495 YPIYIOGJIPRJJQ-LLVKDONJSA-N 288.355 0.135 30 40 CCEB C#Cc1cccc(NC(=O)C(=O)NCC(C)(C)O)c1 96413576 JBCIQFBFRPKRJF-UHFFFAOYSA-N 260.293 0.494 30 40 CCEB COc1cc(C)ccc1CO/N=C(\N)c1nonc1N 8556839 KKAXIWDWDRHXHS-UHFFFAOYSA-N 277.284 0.806 30 40 CCEB C=CCNCc1ccc(OCC(N)=O)c(OC)c1 8470996 PTKQNEJXLUCHQE-UHFFFAOYSA-N 250.298 0.835 30 40 CCEB CCN1CCN(C(=O)C2(C#N)CCOCC2)CC1 44765134 NIDISTSIGRLLDW-UHFFFAOYSA-N 251.330 0.471 30 40 CCEB N#Cc1ccsc1NC(=O)[C@@H]1CCS(=O)(=O)C1 44872319 AFFJMIHXAKCGQR-MRVPVSSYSA-N 270.335 0.993 30 40 CCEB CC1CCC(NS(=O)(=O)CC(=O)N(C)CC#N)CC1 68324647 SXNWWPGHAVVYNN-UHFFFAOYSA-N 287.385 0.466 30 40 CCEB N#Cc1c(CN2CCN(CC(N)=O)CC2)cn2ccccc12 71850370 DQLRUQZZZQWUCY-UHFFFAOYSA-N 297.362 0.414 30 40 CCEB CC(=O)Nc1ccc(C(=O)NCC#CCN(C)C)cc1 75164278 VNMXSLAXUJFOQE-UHFFFAOYSA-N 273.336 0.940 30 40 CCEB NC1=Nc2nc(N)nc(N)c2NC1=C1C=CC(=O)C=C1 136529412 FVVQYJRJSSHFNY-UHFFFAOYSA-N 269.268 0.004 30 40 CCEB N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O 146283046 FMWWJOQSNHMIEY-JTQLQIEISA-N 262.265 0.164 30 40 CCEB Cc1ccc(S(=O)(=O)OC[C@H]2COC(=O)N2)cc1 34301331 XZXRYNVWWTZADH-SECBINFHSA-N 271.294 0.809 30 40 CCEB C=CCN1C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2C1=O 96245015 FBNXEEMMZLSNSP-OLZOCXBDSA-N 271.320 0.798 30 40 CCEB CC(C)[C@](C)(C#N)NC(=O)CN1CCC[C@@H](O)C1 32668178 YHGFGLCLNQIWMD-YPMHNXCESA-N 253.346 0.498 30 40 CCEB COCc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 307135980 SKCQUGJVPWTWAY-UHFFFAOYSA-N 250.107 0.922 30 40 CCEB C=C[C@@H](O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12 5084877 DSZQBWQISZDBHD-OHUUWBQVSA-N 286.324 0.930 30 40 CCEB N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C1c1cccc(O)c1 17124912 HFCOLNOAMFDWLN-ZACCUICWSA-N 255.233 0.412 30 40 CCEB CCCN1CNC(=NS(=O)(=O)c2ccccc2)NC1 19959188 RNWSOWMKQWUBAI-UHFFFAOYSA-N 282.369 0.551 30 40 CCEB CN/C(S)=N/N=C\c1cc([N+](=O)[O-])c(O)cc1O 3993178 QAYCFUMGRPEIKV-WCIBSUBMSA-N 270.270 0.845 30 40 CCEB N#CCn1cnc2c(nnn2-c2cccc(F)c2)c1=O 4341801 JBDGBJNILOBKPG-UHFFFAOYSA-N 270.227 0.640 30 40 CCEB C=C[C@@H](C)n1[nH]c(=O)n(-c2ccc(O)c([N+](=O)[O-])c2)c1=O 6442842 KQNWMCCNHHRGET-SSDOTTSWSA-N 292.251 0.688 30 40 CCEB CCOC(=O)NS(=O)(=O)c1ccc(C#N)cc1 144854864 VPJUWXCHOPTBNN-UHFFFAOYSA-N 254.267 0.993 30 40 CCEB C=CCN(CC=C)C(=O)CSc1nc(N)cc(=O)[nH]1 16045499 YBXLBARXQVTRJN-UHFFFAOYSA-N 280.353 0.645 30 40 CCEB Cn1c(=O)c2c(nc(Cl)n2CCC#N)n(C)c1=O 18265099 KNHSWVJQYQJKBG-UHFFFAOYSA-N 267.676 0.001 30 40 CCEB Cn1nnnc1SC[C@@H](O)COc1ccc(C#N)cc1 11147756 DWDVNENWBUIRGB-JTQLQIEISA-N 291.336 0.614 30 40 CCEB CCOc1cc(C#N)ccc1OCC(=O)NS(C)(=O)=O 40543874 RTYBEVLVQRUCHA-UHFFFAOYSA-N 298.320 0.412 30 40 CCEB CN(Cc1ccoc1)c1c(C#N)c(=O)n(C)c(=O)n1C 48836969 HNJHKIRUPDLMLW-UHFFFAOYSA-N 274.280 0.185 30 40 CCEB C=CCNC(=O)N1CCCC[C@H](N2CCN(C)CC2)C1 93886164 VMKLGCFLAYQALP-AWEZNQCLSA-N 280.416 0.984 30 40 CCEB CN(/N=C/Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 4703186 GQAQZTHXSQAVRM-OQLLNIDSSA-N 272.308 0.738 30 40 CCEB CCCNC(=O)n1nc(N2CCCC2)c(C#N)c1N 7654866 ZMRYROQTXBMZJG-UHFFFAOYSA-N 262.317 0.905 30 40 CCEB N#CCN(CC#N)C(=O)CCN1C(=O)COc2ccccc21 69350906 DEXHDCVSSLVCFB-UHFFFAOYSA-N 298.302 0.678 30 40 CCEB N#CCC(=O)N1C[C@H]2CCN(Cc3ccncc3)C(=O)[C@@H]2C1 96082033 FSXCOKRQICBFCP-ZIAGYGMSSA-N 298.346 0.802 30 40 CCEB CCCS(=O)(=O)[C@@H](C)C(=O)/N=C1/NCCS1 55126896 FAQPUKQCJCCTBJ-ZETCQYMHSA-N 264.372 0.419 30 40 CCEB CN(C)C[C@@H]1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)O1 4722213 IAPCEIODUZCJAW-UKWOQQOSSA-N 282.256 0.904 30 40 CCEB CCN1/C(=N/C(C)=O)S[C@@H]2CS(=O)(=O)C[C@H]21 13729104 XRKANLHRMQUQSV-LCKXFHTDSA-N 262.356 0.123 30 40 CCEB CN(C)S(=O)(=O)c1ccc2nnc(SCC#N)n2c1 95944716 KHZDICJFHYASGG-UHFFFAOYSA-N 297.365 0.595 30 40 CCEB C#CCNC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O 89486547 DHCJCZSCJYAIRW-CYBMUJFWSA-N 292.360 0.122 30 40 CCEB CN(C)/C=C1\C(=O)[C@@H]2SC=C[C@H]2S(=O)(=O)N1C 217341382 NPBHWACBFLXHTI-VKXIGREHSA-N 274.367 0.231 30 40 CCEB N#CCCn1ncc2c(N3CCC[C@H](CO)C3)ncnc21 65520585 HDWPTUZUOWAKET-NSHDSACASA-N 286.339 0.949 30 40 CCEB C=C(C(=O)O)[C@H](O)[C@@H]1[C@H](C(C)C)CC[C@]2(O)COC(=O)[C@@H]12 514288094 ODZDTISSOYDHHS-AATHHKPASA-N 298.335 0.574 30 40 CCEB biogenic,in-vitro C=CCn1c(O)c(CN2CCOCC2)c(C)c(C#N)c1=O 200995 UJALSDYECBSPMG-UHFFFAOYSA-N 289.335 0.752 30 40 CCEB N#CCC[C@@H](C#N)Cn1nc(C(N)=O)c2ccccc2c1=O 24972451 OQIHCIGRQLDLGA-JTQLQIEISA-N 295.302 0.939 30 40 CCEB CN1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 101318912 YFQWEHLBMRTNOO-YEYJRPIDSA-N 290.410 0.759 30 40 CCEB C[C@H](CC#N)NS(=O)(=O)c1cccc(-n2cnnn2)c1 58279823 ONPSYJFNNNQCDX-SECBINFHSA-N 292.324 0.243 30 40 CCEB N#Cc1ccc(NC(=O)CN2C(=O)CCC2=O)cc1 3352273 AGAAHADWZRSMGK-UHFFFAOYSA-N 257.249 0.646 30 40 CCEB CC/N=C1\S[C@@H](CC(=O)NCC)C(=O)N1CC 12377700 MBCUQUPGBMTRRM-WBGQNJONSA-N 257.359 0.852 30 40 CCEB N/C(CCSCCSCC/C(N)=N\O)=N\O 31853270 HRNOMMNPXNLFLA-UHFFFAOYSA-N 266.392 0.726 30 40 CCEB CN(C1CCN(c2ncccc2C#N)CC1)S(C)(=O)=O 48333698 RMICRRMIKJSPGX-UHFFFAOYSA-N 294.380 0.813 30 40 CCEB CN(C)C(=O)CN(C)c1ncnc2c1cnn2CCC#N 65519837 BLXBNWFCNPRCNN-UHFFFAOYSA-N 287.327 0.264 30 40 CCEB N#Cc1ncn(CC(=O)NCc2ccc(F)cc2)n1 14143172 RLIDDQBEIUNNCS-UHFFFAOYSA-N 259.244 0.605 30 40 CCEB N#Cc1ccc(F)cc1CN1CCN(C(=O)CO)CC1 95981773 GAYJJOMRLCSHHH-UHFFFAOYSA-N 277.299 0.334 30 40 CCEB COCCNC(=O)CSc1ncccc1C#N 7051703 POQKCENFHZMDBR-UHFFFAOYSA-N 251.311 0.808 30 40 CCEB C[C@H](O)CN1CCN(CCOc2cccc(C#N)c2)CC1 70039954 DIMCTWQYDPZGIA-AWEZNQCLSA-N 289.379 0.935 30 40 CCEB N#CCN1CCCN(CC(=O)N2CCCC2)CC1 73605414 XHBBKYBQPWTVCK-UHFFFAOYSA-N 250.346 0.140 30 40 CCEB C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)Cn1cncn1 72268245 SNCXRFBKMNDIIO-CHWSQXEVSA-N 291.355 0.490 30 40 CCEB O=S1(=O)C[C@H]2N/C(=N/N=Cc3ccccc3)S[C@H]2C1 245264268 CKWZPRNOZDFSSE-MNOVXSKESA-N 295.389 0.879 30 40 CCEB COc1cc(/C=N/NC(N)=S)c([N+](=O)[O-])cc1OC 68899 YQHFMQFTTFVZBA-LFYBBSHMSA-N 284.297 0.779 30 40 CCEB CC(=O)N[C@H](CO)/C(=N/O)c1ccc([N+](=O)[O-])cc1 77956 RXEVOXFABIBVSB-IMTQZCPYSA-N 267.241 0.270 30 40 CCEB N#Cc1ccc(N2CCN(CCC(N)=O)CC2)c(F)c1 58330097 LJSRNHWOOOCIPY-UHFFFAOYSA-N 276.315 0.695 30 40 CCEB C=CCNC(=O)[C@H](C)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69627894 VGIRSGIRECKBAV-UONOGXRCSA-N 297.443 0.702 30 40 CCEB COc1ccc(CCNC(=O)C/C(N)=N/O)cc1OC 5661890 DFOZKRREIUZKIK-UHFFFAOYSA-N 281.312 0.499 30 40 CCEB in-vitro O=C1N=C(O)/C(=N\Nc2cccc([N+](=O)[O-])c2)C(=O)N1 3088503 GOCHZAGDEDYCSX-UHFFFAOYSA-N 277.196 0.569 30 40 CCEB biogenic,in-vitro C=CCCN[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 89893948 QCQIKBQUQFCIFZ-QWHCGFSZSA-N 272.414 0.804 30 40 CCEB C=C(C)Cn1c(N(CC)CC)nc2c1c(=O)[nH]c(=O)n2C 266876 ZSBSXORZIUJVGJ-UHFFFAOYSA-N 291.355 0.846 30 40 CCEB C=C(C)CN(CC)C(=O)CCN1C(=O)CCC1=O 42034514 QWKPXTJIYGTCIC-UHFFFAOYSA-N 252.314 0.950 30 40 CCEB Cc1nnc(/N=C(\O)C(=O)NCCN(C)C)s1 19891255 WHKWRYBYKGBXTG-UHFFFAOYSA-N 257.319 0.112 30 40 CCEB Nc1ncnc(N/N=C/c2ccc(O)cc2O)c1[N+](=O)[O-] 5446999 PGIPYIAUSZITRL-SYZQJQIISA-N 290.239 0.824 30 40 CCEB COc1cccc(N2Cc3nc(=O)n(CC#N)n3C2=O)c1 32074111 BLRHPMJYAWNJFL-UHFFFAOYSA-N 285.263 0.565 30 40 CCEB Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC#N 13252295 MJTQRKUVVKQARB-UHFFFAOYSA-N 254.267 0.495 30 40 CCEB in-vitro C[C@H](NC(=O)[C@@H]1CCCN1OC(=O)C(C)(C)C)C(=O)O 4040049 UHANBOPCLYDXKQ-IUCAKERBSA-N 286.328 0.544 30 40 CCEB biogenic N#CC1(C#N)[C@@H](c2ccccc2)C[C@]2(O)C[C@@]1(C#N)C(=O)N2 13686503 WSNLJOMJIFIAJH-XPKDYRNWSA-N 292.298 0.926 30 40 CCEB CC#CCNc1ccccc1C(=O)NCCC(N)=O 97230974 WWPJVZPVLCFGJJ-UHFFFAOYSA-N 259.309 0.727 30 40 CCEB C#CCNC(=O)N[C@H](C)C(=O)N1CCCC[C@@H]1C 69845260 ACOMSIJOAJTMLL-WDEREUQCSA-N 251.330 0.708 30 40 CCEB CCNC(=NCCCCN1CCOCC1)NCC 225528687 XVAOMUUZBGXWDB-UHFFFAOYSA-N 256.394 0.674 30 40 CCEB CCS(=O)(=O)C[C@@H](C)N(C)c1cnc(C#N)cn1 95941844 GSLMSYDGBNACOF-SECBINFHSA-N 268.342 0.608 30 40 CCEB Cc1nnc(C/N=C2/NS(=O)(=O)c3ccccc32)o1 718899808 YQEDCIVRHZIDJK-UHFFFAOYSA-N 278.293 0.617 30 40 CCEB N=C(N)N/N=C1/C(=O)Nc2ccc(Br)cc21 4737465 BLWPDMCRSZGRIP-UHFFFAOYSA-N 282.101 0.588 30 40 CCEB CCOC(=O)C(=O)NCCn1c(C)cc(C)c(C#N)c1=O 9577304 NDCMYCKQVHXVLI-UHFFFAOYSA-N 291.307 0.016 30 40 CCEB C[C@@H](C(N)=O)N1CCCN(c2ccccc2C#N)CC1 48574506 IEFPSOHNJXQWBG-LBPRGKRZSA-N 272.352 0.944 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)NC1CNC1 90289241 NBIWLMVNPKGXKX-UHFFFAOYSA-N 251.311 0.117 30 40 CCEB C=CCCC(=O)N1CCC(N2CC(=O)N(C)C2=O)CC1 667646687 AGBLXNZIUVZQJD-UHFFFAOYSA-N 279.340 0.838 30 40 CCEB Cc1ccc([C@H]2Cn3nnc(/C(N)=N/O)c3CO2)cc1 98212986 FJMCVMAKZLUTJA-LLVKDONJSA-N 273.296 0.953 30 40 CCEB CNC(=O)Nc1ccc(/C(C)=N\NC(N)=S)cc1 5662629 JNEIJVVHYYPAOU-CHHVJCJISA-N 265.342 0.995 30 40 CCEB Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=N\NC(N)=S 8301196 YSMLOZFGPLODAM-UHFFFAOYSA-N 279.281 0.393 30 40 CCEB C=CCNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 6050550 LICCAHPBMDIAKY-UHFFFAOYSA-N 279.340 0.789 30 40 CCEB C=CCNC(=O)CN1CCN(C(=O)c2ccco2)CC1 36191665 IEHVILAQTJWJJL-UHFFFAOYSA-N 277.324 0.340 30 40 CCEB CN(C)C(=O)N1CCN(c2ncccc2C#N)CC1 40023647 BFMBRPZBFOAWDP-UHFFFAOYSA-N 259.313 0.757 30 40 CCEB C=CCNC(=O)CN1CCN(c2ncc(C)c(C)n2)CC1 95449299 LDNMLXXMUVYBJW-UHFFFAOYSA-N 289.383 0.518 30 40 CCEB N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1/N=C/c1ccncc1 8990496 AFMPSGLBNDXDFC-IXHBXZODSA-N 296.377 0.565 30 40 CCEB CC[C@H](C)N(C)CC/N=C(/N)NC[C@@H]1CCCO1 72270966 KOBMXUHBYHEMJU-RYUDHWBXSA-N 256.394 0.800 30 40 CCEB Cn1cc(C[C@H](CNc2ccc(C#N)cn2)C(N)=O)cn1 89755402 DHRVPFTYGLGASL-GFCCVEGCSA-N 284.323 0.443 30 40 CCEB Cc1n[nH]c(=O)n(/N=C\c2ccc(N(C)C)cc2)c1=O 31772018 JNUPNQIUZKQNRC-ZSOIEALJSA-N 273.296 0.188 30 40 CCEB Cc1ccc([C@@H]2Cn3nnc(/C(N)=N/O)c3CO2)cc1 98212985 FJMCVMAKZLUTJA-NSHDSACASA-N 273.296 0.953 30 40 CCEB N#Cc1ccnc(N2CCC(CS(N)(=O)=O)CC2)c1 574418639 GOIWGSZZZGNDLN-UHFFFAOYSA-N 280.353 0.458 30 40 CCEB CCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 35132536 DIZABGAQTQYXLK-UHFFFAOYSA-N 279.365 0.884 30 40 CCEB N#Cc1cccc(C(=O)N[C@H]2CCc3n[nH]c(=O)cc3C2)c1 253394121 AHDUTRVNAZJXKL-ZDUSSCGKSA-N 294.314 0.929 30 40 CCEB CN1CCN(C(=O)CN(CCC#N)CC2CCC2)CC1 96490272 DVYZICQMLJRYPF-UHFFFAOYSA-N 278.400 0.776 30 40 CCEB N/C(=N/CCOCC(F)(F)F)N1CCOCC1 252478390 ALDHDTZCBDNOHW-UHFFFAOYSA-N 255.240 0.212 30 40 CCEB COc1cnc(O[C@H]2CCN(c3nccc(C#N)n3)C2)nc1 2086968235 XSPSNFDPXDZMMU-NSHDSACASA-N 298.306 0.805 30 40 CCEB COCCN[C@@H](CC(=O)Nc1ccccc1C#N)C(=O)O 5258618 MJMKWVPZLASHDL-LBPRGKRZSA-N 291.307 0.576 30 40 CCEB C[C@]1(O)NC(=O)[C@@]2(C#N)C(C#N)(C#N)[C@]21c1ccccc1 128044 JYXCAGNNQZSMQY-VHDGCEQUSA-N 278.271 0.320 30 40 CCEB C(=N/N[C@@H]1N=c2[nH]c3ccccc3c2=NN1)\c1cccs1 4905896 DXTRNIICRDGWIC-GFKDLEGOSA-N 296.359 0.894 30 40 CCEB COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(N)=S 6735461 MMLYODLZLMUYTC-LFYBBSHMSA-N 284.297 0.779 30 40 CCEB N/C(=N/C[C@@H]1CCCO1)NC[C@@H](O)COc1ccccc1 58404699 JXWJUJTVOWLYIN-OCCSQVGLSA-N 293.367 0.510 30 40 CCEB N#C[C@]1(C(=O)O)C[C@H]2[C@@H](C1)[C@@H]1CS(=O)(=O)C[C@H]21 242687492 UIYYKNXBUXXKJC-DSNFBXHUSA-N 255.295 0.282 30 40 CCEB CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C#N)cc1 242688452 VQJTXYYQFYIDSA-UPJWGTAASA-N 264.350 0.980 30 40 CCEB CC#CCn1ccn(-c2ccc3c(c2)OCO3)c(=O)c1=O 2087045650 JPFIDZUDTCEBME-UHFFFAOYSA-N 284.271 0.751 30 40 CCEB C#CCn1c(=O)nc2n1C(=O)N(c1ccccc1)C2 15085550 VBNUPJSFUDGQHJ-UHFFFAOYSA-N 254.249 0.666 30 40 CCEB CC(CO)(CO)/N=C\c1cc([N+](=O)[O-])ccc1O 104091402 ALSPNGZDNNZKLM-XGICHPGQSA-N 254.242 0.463 30 40 CCEB Cc1ccc(C#N)cc1S(=O)(=O)N1CC[C@H](CN)C1 70430908 KYQILJRLFGTKMI-GFCCVEGCSA-N 279.365 0.836 30 40 CCEB CC(C)CCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 5613866 YJKLRQQMBGTGSK-SECBINFHSA-N 270.372 0.566 30 40 CCEB NC(=O)C(F)(F)S(=O)(=O)OCC(F)(F)C(F)F 4946834 TWXSDPZUWQLJJX-UHFFFAOYSA-N 289.153 0.311 30 40 CCEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCC 8300639 WJNRRJFJHZVGKH-SDDRHHMPSA-N 251.399 0.814 30 40 CCEB biogenic,in-vitro CN1N=C(N)/C(=N\Nc2cccc(C(=O)O)c2)C1=N 25174854 NWSUQYOXVGMBBJ-GBVPVGIZSA-N 260.257 0.348 30 40 CCEB N#Cc1ccccc1S(=O)(=O)N1CCNCC1 35974013 GLLOIWSZCWBVFZ-UHFFFAOYSA-N 251.311 0.152 30 40 CCEB C[C@H](C#N)NC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1 68924860 RXUXRPBZAUEGAK-BXKDBHETSA-N 285.307 0.135 30 40 CCEB N#Cc1cnc(N2CCN(CCO)CC2)c(Cl)c1 69772157 FQQIDTDSGJUGLA-UHFFFAOYSA-N 266.732 0.721 30 40 CCEB CC/N=C(/S)N1CCN(c2ncccn2)CC1 8692132 HAGQTFSRRSIESJ-UHFFFAOYSA-N 251.359 0.904 30 40 CCEB N#Cc1nccnc1N1CCc2nc(N)sc2C1 95397036 HYBKJQNVFYBUQI-UHFFFAOYSA-N 258.310 0.950 30 40 CCEB CC(=O)N1CCN(c2ccc(/C=N/O)c(C)n2)CC1 72224767 PNJMJRNFHURJJZ-NTEUORMPSA-N 262.313 0.867 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C(=O)O 218386421 WXBZAFDVUGGXDZ-JFGNBEQYSA-N 283.280 0.931 30 40 CCEB C=C(C)CN1CCC(NC(=O)NCC(=O)NC(C)C)CC1 78602446 BITJXLSFMWZFPD-UHFFFAOYSA-N 296.415 0.851 30 40 CCEB Cc1cccc(CNC(=O)CN2CCO[C@H](C#N)C2)c1 78922684 HAVXJHQMRVWMGJ-CQSZACIVSA-N 273.336 0.836 30 40 CCEB C=CCN1CC[C@H]2CN(C(=O)c3ccno3)C[C@H]2C1=O 96081978 AHTNIMNRQPRFQR-WDEREUQCSA-N 275.308 0.781 30 40 CCEB C#CCOC(=O)c1ccc(N2NC(=O)CCC2=O)cc1 64224249 IINWTQAGVGYWPV-UHFFFAOYSA-N 272.260 0.635 30 40 CCEB COC(=O)[C@@H](C#N)[C@](C#N)(C(=O)OC)[C@@H]1CCCCC1=O 85409257 LAFDIWSPDLEKEU-GPCCPHFNSA-N 292.291 0.741 30 40 CCEB CC[C@]1(C)[C@H](O)C(=O)C2=C([C@H](O)O[C@H](C)[C@H]2C)[C@@H]1O 2332242380 LNDSBGGSFFBFBH-GWFUQSQCSA-N 270.325 0.377 30 40 CCEB CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CC 101314875 XHZIUWLJHLRTEG-ZSMNKQAASA-N 290.410 0.903 30 40 CCEB N#Cc1ccccc1OCC(=O)N[C@@H]1CCCCNC1=O 47971793 YDBALWFMWCFXER-GFCCVEGCSA-N 287.319 0.722 30 40 CCEB C#CCNC(=O)N1CCN(C[C@@H](C)O)[C@@H](CC)C1 95461015 ZDTFDEMPGPWDOI-NEPJUHHUSA-N 253.346 0.106 30 40 CCEB C#CCN1CCC(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CC1 48963128 KQNNGEYRZNDSGM-AWEZNQCLSA-N 298.408 0.025 30 40 CCEB C#CCN(Cc1ccco1)C(=O)[C@@H]1CCS(=O)(=O)C1 49465392 QEPRMJZVDUFNLE-LLVKDONJSA-N 281.333 0.676 30 40 CCEB O=C1C(CN2CCOCC2)=C/C(=N\O)c2cccnc21 13541061 BPLQJEWPQHDQKM-FOWTUZBSSA-N 273.292 0.715 30 40 CCEB C=C(Br)CN(C)CCNS(C)(=O)=O 71904945 SWWDQIYBJNZPOG-UHFFFAOYSA-N 271.180 0.376 30 40 CCEB Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)NCCC#N)n1 69491608 ROLXELFIDWFCPA-ZDUSSCGKSA-N 290.371 0.389 30 40 CCEB Cc1cc(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)no1 225800454 GTLAOURFWHWXNC-SNVBAGLBSA-N 299.290 0.938 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)CO 225653215 WIKTUFNLVNMQRV-QJPTWQEYSA-N 269.297 0.838 30 40 CCEB CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccccc1 96524670 YWMPHWYHOIURLQ-PJSNMCHCSA-N 257.311 0.661 30 40 CCEB COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C#N)cc1 242592266 OPCTZNQDGWAFJW-WOPDTQHZSA-N 266.322 0.427 30 40 CCEB C=CCNC(=O)CN1CCC(NC(=O)C2CCC2)CC1 363657790 GNNKFZOUFIKPEI-UHFFFAOYSA-N 279.384 0.669 30 40 CCEB N#Cc1ccc(CC(=O)N2CCN(CCO)CC2)cc1 84397809 DSJVGXDBBGYGBY-UHFFFAOYSA-N 273.336 0.237 30 40 CCEB Cn1cc(C#N)c(=O)n(C[C@@H](O)c2ccccc2F)c1=O 40497976 RECAFKFXAIKYSC-GFCCVEGCSA-N 289.266 0.291 30 40 CCEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O 101359624 UNDJPBBSRIWKRJ-DVZHBHJUSA-N 296.282 0.364 30 40 CCEB biogenic O=C1Nc2cc3c(cc2C(=O)N2C/C(=N\O)C[C@H]12)OCO3 103898722 BOPUZUQUNVXTQZ-PHKJPBFMSA-N 289.247 0.412 30 40 CCEB CCOC(=O)Cc1c(C)[nH]c2c(C#N)c(C)nn2c1=O 100630199 XSRDXJUHLZECEF-UHFFFAOYSA-N 274.280 0.617 30 40 CCEB N#Cc1cccnc1N[C@@H]1CCCN(CCO)C1=O 133194788 ROSZDBCWANBSQZ-LLVKDONJSA-N 260.297 0.348 30 40 CCEB N#Cc1cc(-n2cnnc2)ccc1N1CCOCC1 226279937 YIVHTGLVIXBCFN-UHFFFAOYSA-N 255.281 0.976 30 40 CCEB C=CCOC[C@@H]1CN(S(C)(=O)=O)Cc2ccnn2C1 96189054 OREPGRKSMHCHII-LLVKDONJSA-N 285.369 0.477 30 40 CCEB N#CCCn1ncc2c(N3CCOCC3)ncnc21 97199837 KKMVJORCPVQFSY-UHFFFAOYSA-N 258.285 0.577 30 40 CCEB NC(=S)N/N=C/c1ccc(N2CCOCC2)cc1 565200 QNXVGQNACGSIOY-NTEUORMPSA-N 264.354 0.690 30 40 CCEB N#Cc1ccccc1NC(=O)CCn1ccc(=O)[nH]c1=O 20434696 CLVLZOWRJSWSPB-UHFFFAOYSA-N 284.275 0.437 30 40 CCEB C#CCNC(=O)[C@@H](Cc1ccccc1)n1cnnn1 51530104 DMNMFZQAHOBPIK-GFCCVEGCSA-N 255.281 0.206 30 40 CCEB C=CCNC(=O)NC(=O)CSc1nnc2ccccn12 3516255 FUBAPODCQVGOAT-UHFFFAOYSA-N 291.336 0.833 30 40 CCEB C#CCN1CCC(C(=O)N[C@@H]2CCCN(CC)C2)CC1 65591951 FNTNQSJRULLCGO-OAHLLOKOSA-N 277.412 0.932 30 40 CCEB CC1=CCN(CC/N=C(/O)Cn2ncn(C)c2=O)CC1 328772643 JTZZLZNKSCCTDU-UHFFFAOYSA-N 279.344 0.190 30 40 CCEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 8992082 AEUGTRBIZYDBLG-TXUISCCWSA-N 276.383 0.513 30 40 CCEB CN(C)/C=N/c1cc(=O)[nH]c(=O)n1-c1ccc(F)cc1 102826884 DBIOWBMSBHWNOT-OVCLIPMQSA-N 276.271 0.886 30 40 CCEB COc1ccc(CNC(=O)C(=O)Nc2[nH]ncc2C#N)cc1 12323677 QZKPJXKZXHRLNW-UHFFFAOYSA-N 299.290 0.545 30 40 CCEB COc1ccc(/C=N/Nc2nc(=O)c(C)n[nH]2)cc1O 6565161 SKWUXSYSBQMQAP-AWNIVKPZSA-N 275.268 0.634 30 40 CCEB C=CCNC(=O)CN1CCN(C[C@@H](O)C(C)(C)C)CC1 69630434 SWOLNMSAKZAYAW-CYBMUJFWSA-N 283.416 0.313 30 40 CCEB C=CCn1c(O)nc2nc3cc(N)ccc3nc2c1=O 18039666 LXDHBPMLOFNURY-UHFFFAOYSA-N 269.264 0.814 30 40 CCEB CN(CC#N)S(=O)(=O)CCc1ccccc1[N+](=O)[O-] 97048772 VNKZUEDDBQZDON-UHFFFAOYSA-N 283.309 0.922 30 40 CCEB Cc1n[nH]c(=O)n(/N=C/c2ccc(N(C)C)cc2)c1=O 1588270 JNUPNQIUZKQNRC-RIYZIHGNSA-N 273.296 0.188 30 40 CCEB CCCCCCCNC(=O)[C@H]1CC(=O)NC(=O)N1 102580096 HKDXXKMKPDUSLY-SECBINFHSA-N 255.318 0.671 30 40 CCEB COC1(OC)N=C(N)[C@]2(C#N)[C@H]3C=C[C@@H](CC3)[C@@]12C#N 102988468 ZFOQLUDRHRQGCA-XRRVDJEJSA-N 272.308 0.920 30 40 CCEB CCn1c(=O)c(C#N)nn(-c2ccc([N+](=O)[O-])cc2)c1=O 1408851 GUXIOSVYDMZQFD-UHFFFAOYSA-N 287.235 0.194 30 40 CCEB CN(CC#CCNS(=O)(=O)N(C)C)Cc1ccccc1 85470661 CRGWWGHSWKTDAP-UHFFFAOYSA-N 295.408 0.518 30 40 CCEB CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C(=O)O 252516785 WXBZAFDVUGGXDZ-UMNHJUIQSA-N 283.280 0.931 30 40 CCEB CS(=O)(=O)OCCn1cnc2ccsc2c1=O 71373230 CLJOSIWHPWGEQO-UHFFFAOYSA-N 274.323 0.434 30 40 CCEB in-vitro O=C(O)C(=NNc1ccccc1[N+](=O)[O-])C(=O)O 16450470 CUOMLHDBYGIVHX-UHFFFAOYSA-N 253.170 0.532 30 40 CCEB CCn1c(=O)c2c(c3ccccc31)OC(=O)/C(=N\O)C2=O 6451480 IFDUIBUUPBPVKE-GDNBJRDFSA-N 286.243 0.953 30 40 CCEB CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1C 101318914 AEUGTRBIZYDBLG-XHPTYIOXSA-N 276.383 0.513 30 40 CCEB CCCCS(=O)(=O)NCC1CCN(CC#N)CC1 84746780 WTZLOCUQRGIREZ-UHFFFAOYSA-N 273.402 0.941 30 40 CCEB N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)C21CCCC1 100223679 XRZLTGIMQPYQAP-VXGBXAGGSA-N 258.281 0.652 30 40 CCEB C=CCNC(=O)NC(=O)COC(=O)c1ccc(O)cc1O 3341404 SZFKMANYMQFUTK-UHFFFAOYSA-N 294.263 0.266 30 40 CCEB COC(=O)C1=C(OC)C(=O)OC12C=CC(=O)C=C2 3883389 YQBSITHZZJCGGU-UHFFFAOYSA-N 250.206 0.051 30 40 CCEB NC(=S)N/N=C/Cc1nnnn1-c1ccc(F)cc1 16429808 ZSZGPEWMIYBHIJ-AWNIVKPZSA-N 279.304 0.163 30 40 CCEB Cn1nnnc1N1CCC[C@@H]2CN(CCC#N)C[C@@H]21 89741473 MECVGXPTZYUEIW-MNOVXSKESA-N 261.333 0.024 30 40 CCEB C[C@@H]1CN(C)CCN1C(=O)CN(C)c1ccc(C#N)cn1 89938012 ZQPACFUWKBCOJT-GFCCVEGCSA-N 287.367 0.552 30 40 CCEB N#Cc1ccc(S(=O)(=O)N2CCCn3ncnc32)cc1 78556775 LDUAQKCUBCTIOG-UHFFFAOYSA-N 289.320 0.749 30 40 CCEB NNC(=S)N/N=C\C(Cl)=C(/Cl)C(=O)O 104284989 VSPZJSXPAWDVPF-KSVKMGPRSA-N 257.102 0.084 30 40 CCEB CC(C)[C@H]1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 49099709 AONIRWGOJYFPAY-LLVKDONJSA-N 276.340 0.580 30 40 CCEB CN([C@@]1(C#N)CCOC1)S(=O)(=O)c1ccccc1 97143775 MAPMPYSKICYEKM-GFCCVEGCSA-N 266.322 0.990 30 40 CCEB N/C(=N\C[C@H]1CN2CCCC[C@@H]2CO1)N1CCSCC1 195546697 XPFQJYXEQXJPDH-OLZOCXBDSA-N 298.456 0.603 30 40 CCEB N#Cc1c(N)[n+]([O-])c2cc(N3CCCC3)c(F)cc2[n+]1[O-] 3629191 JDXUQYBTEZNAJT-UHFFFAOYSA-N 289.270 0.300 30 40 CCEB CN(C)S(=O)(=O)c1ccc(Cn2cnc(C#N)n2)o1 40543236 BLVSBGBWMVJFDD-UHFFFAOYSA-N 281.297 0.041 30 40 CCEB O=C1COc2ccc(C(=O)C[n+]3cccc(O)c3)cc2N1 6593883 RDTOGSXMXIEPST-UHFFFAOYSA-O 285.279 0.894 30 40 CCEB C=C(C)CN(CC)C(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1 71864356 HWOMCPMAHHYMCZ-HUUCEWRRSA-N 297.443 0.798 30 40 CCEB Fc1ccccc1/C=N/C12CN3CCN(CN(C3)C1)C2 19323972 PLBRRGLHDNHELF-REZTVBANSA-N 274.343 0.845 30 40 CCEB N#CC(C#N)CNc1ccc(S(N)(=O)=O)cc1 1714314 OZJXMDCIUYSXHU-UHFFFAOYSA-N 250.283 0.409 30 40 CCEB CCNC(=NCC1CCN(C(C)=O)CC1)NCC 105778651 KPOJJMLZWUSXIR-UHFFFAOYSA-N 254.378 0.820 30 40 CCEB N#Cc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1 10505616 HBHJRISJYIFEGP-UHFFFAOYSA-N 286.335 0.694 30 40 CCEB N/N=C1\c2ccccc2-c2nc3c(N)nnc(N)c3nc21 13281582 RYMWIXOIHQLETG-UFWORHAWSA-N 278.279 0.276 30 40 CCEB CC[C@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C#N 32776373 KYEAGWLFWNCORV-ZETCQYMHSA-N 280.353 0.957 30 40 CCEB C#CCOc1ccc(C(=O)NCCc2n[nH]c(=O)[nH]2)cc1 78998196 HXBYHAJWCMFPBK-UHFFFAOYSA-N 286.291 0.083 30 40 CCEB CCc1nnc(N/N=C/c2ccc(O)cc2O)n1N 6489990 KJSHYORZNAXFLG-AWNIVKPZSA-N 262.273 0.412 30 40 CCEB C=CCC[C@H](O)CN1CCC[C@@H]1C(=O)N1CCOCC1 95966178 DNHFBLBUBIXQQS-UONOGXRCSA-N 282.384 0.637 30 40 CCEB COCCn1ccc(=N/C(O)=N/C[C@]2(C)CCOC2)[nH]1 330766973 VVBAJAGGEBZCNW-ZDUSSCGKSA-N 282.344 0.704 30 40 CCEB N#Cc1ncccc1N1CCO[C@H](C(=O)N2CCCC2)C1 2086850092 CJTOMYFBFOCMGW-AWEZNQCLSA-N 286.335 0.781 30 40 CCEB N#Cc1ccc(N2CC(C(=O)N3CCOCC3)C2)cn1 2298042663 IKRHOLXNXGLGIZ-UHFFFAOYSA-N 272.308 0.248 30 40 CCEB Cc1ccc(S(=O)(=O)N/N=C/C=C\C(=O)O)cc1 104200519 KTRUIZZCROPSTA-IOJGMCHMSA-N 268.294 0.900 30 40 CCEB C/C(=N\NC(=N)N)c1ccc(N2CCOCC2)cc1 4878668 GLHSDBZYTVKMRK-MHWRWJLKSA-N 261.329 0.730 30 40 CCEB O=C1Nc2ccccc2/C1=N\NC(=S)NC1CC1 7557114 WSOPBGDCSXJGJR-UHFFFAOYSA-N 260.322 0.969 30 40 CCEB CC(C)[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 70039181 ZJQVYZFBPSWCTR-GFCCVEGCSA-N 290.367 0.971 30 40 CCEB C#CCNC(=O)NCc1[nH]ncc1Br 69925431 NKJFGQUWXQDBDH-UHFFFAOYSA-N 257.091 0.605 30 40 CCEB C#CCn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O 2298125786 CUXIPHRRTQOASC-UHFFFAOYSA-N 284.250 0.419 30 40 CCEB CC(C)CN(CC#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 40511236 MBPXMVYHOHVQRT-UHFFFAOYSA-N 293.371 0.761 30 40 CCEB CO/N=C/[C@@H](C#N)c1ccc([C@@H](C#N)/C=N/OC)nn1 13399051 JVNHDTKAILAKJL-YPRBUEMNSA-N 272.268 0.955 30 40 CCEB C=CCOc1ccc(NC(=O)C(=O)NCCOC)cc1 408709379 RTCAKPVLNCFZCE-UHFFFAOYSA-N 278.308 0.953 30 40 CCEB C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)N1 109067159 PIPNIYXDGLSYLJ-GHMZBOCLSA-N 279.365 0.929 30 40 CCEB CNC(=O)NC(=O)[C@H](C)Oc1ccc(C#N)cc1OC 5629761 OTVROBYKGDWSAU-QMMMGPOBSA-N 277.280 0.790 30 40 CCEB C=CCNC(=S)NNS(=O)(=O)c1ccc(C)cc1 4207828 AQKQJXHXBMSJTB-UHFFFAOYSA-N 285.394 0.838 30 40 CCEB CCOC(=O)Cc1cc(=O)n2nc(C)c(C#N)c2[nH]1 100629288 ZDTINYHAMQWKMI-UHFFFAOYSA-N 260.253 0.308 30 40 CCEB CCCCCCCOC(=O)[C@H](C)Nc1n[nH]c(=O)[nH]c1=O 1747395 MEXSOTGMSUHDQW-VIFPVBQESA-N 298.343 0.772 30 40 CCEB N#Cc1cnn(C(=O)COc2ccc(C(N)=O)cc2)c1N 57557048 IRGSFYJVCXVFMO-UHFFFAOYSA-N 285.263 0.155 30 40 CCEB C=CCN1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21 101224905 MPWCLEKZJVNRIA-FMZKWHAASA-N 299.377 0.183 30 40 CCEB C[C@@H]1CCCN(/C(N)=N/CCc2ncn(C)n2)C1 97013733 RGDNUYODGVFEGZ-SNVBAGLBSA-N 250.350 0.404 30 40 CCEB Oc1ccccc1/C=N/C12CN3CN(CN(C3)C1)C2 19323741 GSKPPUWLXNDAMH-PJQLUOCWSA-N 258.325 0.369 30 40 CCEB N#Cc1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 7245223 RHUDQXOICOUXPD-NSHDSACASA-N 294.332 0.240 30 40 CCEB C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)CC[C@H](O)[C@H]1C 104029724 WKZMDQXEUJZALS-ONWSUVHQSA-N 264.321 0.979 30 40 CCEB biogenic Cn1nnnc1N1CCC[C@@H]2CN(CCC#N)C[C@H]21 107575989 MECVGXPTZYUEIW-GHMZBOCLSA-N 261.333 0.024 30 40 CCEB CCN1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 13730029 NIHXQRFRSZXQSB-QAMUUSCASA-N 290.410 0.759 30 40 CCEB Cn1c(O)c(C(=O)/C=C/c2ccccc2)c(=O)n(C)c1=O 5525358 LNSYPLHUHJWZLA-CMDGGOBGSA-N 286.287 0.686 30 40 CCEB CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCN(CCC#N)CC1 72404690 GWONKKXJTOTZOL-QWRGUYRKSA-N 279.340 0.401 30 40 CCEB C=CCNC(=O)NC(=O)COC(=O)/C=C/C=C/C 5702929 PBEUTRUOBPUNLW-TWTPFVCWSA-N 252.270 0.674 30 40 CCEB CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 8992081 AEUGTRBIZYDBLG-UVHVGEQSSA-N 276.383 0.513 30 40 CCEB C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC 217709990 HMBCLNIRYSXTOM-UHFFFAOYSA-N 270.310 0.891 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C#N 218080711 QCSRYZVQAARENN-UPJWGTAASA-N 280.349 0.817 30 40 CCEB C=C1CC[C@H]2C[C@H]1[C@]2(CO)[C@H](O)[C@H](O)/C=C(\C)C(=O)O 1772591489 CHSWPLVBUDSPRV-ARBMWVGYSA-N 282.336 0.704 30 40 CCEB N#CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 16695357 KYUNLLGIHJHQGI-CQSZACIVSA-N 287.319 0.494 30 40 CCEB C#CCN1CCN(C(=O)CS(=O)(=O)C2CCCC2)CC1 79050294 HFRSBEFXQGONRX-UHFFFAOYSA-N 298.408 0.121 30 40 CCEB C#CCNC(=O)c1ccc(S(=O)(=O)CCOC)cc1 69587143 AHCHWLXNDZYKKH-UHFFFAOYSA-N 281.333 0.470 30 40 CCEB CC1=C(N2CCOCC2)[C@H](N2CCOCC2)[C@@H](C)C1=O 31959841 WKORTWHKDUMZCM-DGCLKSJQSA-N 280.368 0.512 30 40 CCEB C#CCn1c(=O)c2c(OCCC)ccnc2n(C)c1=O 9571968 DSTFNCPVVFSOJX-UHFFFAOYSA-N 273.292 0.517 30 40 CCEB CC(C)C[C@H](C(=O)O)n1cc(C#N)c(O)nc1=O 504693181 YVAHNPFHUVSSJH-MRVPVSSYSA-N 251.242 0.492 30 40 CCEB CCCCn1nnnc1CN/C(=N/C)NC[C@@H]1CCCO1 95406387 NCCSYZLPBXRSJX-NSHDSACASA-N 295.391 0.317 30 40 CCEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(N)=O 5403713 PJIZGYRKUCTDDQ-WMZJFQQLSA-N 256.327 0.504 30 40 CCEB COc1cc(/C=N/NC(=N)NO)cc(OC)c1OC 1639309 BIYKJGCGIDZTGT-AWNIVKPZSA-N 268.273 0.549 30 40 CCEB C=CCO[C@@H]1CCN(S(C)(=O)=O)[C@H]1Cc1cnn(C)c1 306124373 BNRGDHKJMSPQPE-QWHCGFSZSA-N 299.396 0.568 30 40 CCEB O=C1CN(/N=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 31430194 DECBQELQORZLLP-FLGRAPKWSA-N 264.197 0.739 30 40 CCEB N#Cc1ccc(N2CCO[C@H](C(N)=O)C2)cc1Cl 78879401 JZFDHKAVRYMBHV-NSHDSACASA-N 265.700 0.902 30 40 CCEB C[C@@H]1CCN=C(O)[C@@H]1N/C(O)=N/CCc1cnccn1 328611793 OUOIGCZEZCZHCT-MWLCHTKSSA-N 277.328 0.888 30 40 CCEB C=CCNC(=O)C(=O)NC[C@H]1COC2(CCCC2)O1 5352239 LBZMWQXEOTWAAC-JTQLQIEISA-N 268.313 0.091 30 40 CCEB N#CC(C#N)/N=N/c1ccc(S(=O)(=O)N=C(N)N)cc1 16951519 BZAHZLADMVDXME-FOCLMDBBSA-N 291.296 0.148 30 40 CCEB N#C[C@@]12C(=O)NC(=O)[C@]1(C#N)C2C(=O)c1ccccc1 100242310 MNHCXUORFGREIR-FTNCPSPGSA-N 265.228 0.175 30 40 CCEB CSc1nc(N)nc(SCC(N)=O)c1C#N 3169418 GDPXECRGWWQKJB-UHFFFAOYSA-N 255.328 0.230 30 40 CCEB COc1cc(/C=N/n2nnnc2N)ccc1OCC#N 2080032 CEXAIEBMYHSQQX-VGOFMYFVSA-N 273.256 0.048 30 40 CCEB N#Cc1ccccc1/C=C/C(=O)N1CCNC(=O)C1 44893669 NLICVTBLUASOKH-AATRIKPKSA-N 255.277 0.530 30 40 CCEB C=CCOC(=O)c1cc([C@@H]2OC[C@@H](O)[C@H]2O)[nH]c1C 257223864 DZGOTCOKPPACOB-UTUOFQBUSA-N 267.281 0.459 30 40 CCEB Cc1c(/C=N/n2cnnc2)c(=O)n(-c2ccccc2)n1C 16249067 VWZYDNVGMWZSRF-CAOOACKPSA-N 282.307 0.958 30 40 CCEB CN(/N=C(\C(=O)O)c1ccccc1)C1=NCCCN1 1645633 QOZFMRQOYJEEPI-WJDWOHSUSA-N 260.297 0.756 30 40 CCEB COc1ccc([C@]2(C)NC(=O)N(CC#N)C2=O)cc1OC 11590750 ILUJCEVSMYLQEO-AWEZNQCLSA-N 289.291 0.994 30 40 CCEB C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O 252463661 PJDABWGWSDUIAM-FNTRQBMGSA-N 280.320 0.441 30 40 CCEB biogenic,in-vitro C=CCN1CC[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C1=O 1565545094 XRBWUXNKMOHXKH-MEBFFEOJSA-N 290.363 0.372 30 40 CCEB N#Cc1nccnc1N1CCC(N2CC[C@H](O)C2)CC1 596537914 JUDXEDKNFRBIIZ-LBPRGKRZSA-N 273.340 0.384 30 40 CCEB CC(C)(C)NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O 32788385 XBSSFCIMRXPVRW-UHFFFAOYSA-N 290.323 0.131 30 40 CCEB N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C1c1cccc(O)c1 1573090 HFCOLNOAMFDWLN-UWVGGRQHSA-N 255.233 0.412 30 40 CCEB CCOC(=O)[C@@H](C#N)[C@@]1(O)C(=O)Nc2ccccc21 1582052 XRGXFTQKCJJSDK-NOZJJQNGSA-N 260.249 0.529 30 40 CCEB C=CC[S@@](=O)C[C@H](NC(=O)c1ccccc1)C(=O)O 4806144 DKTZUCJDNWYWOF-WLRWDXFRSA-N 281.333 0.804 30 40 CCEB C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)N1 109067155 PIPNIYXDGLSYLJ-PHIMTYICSA-N 279.365 0.929 30 40 CCEB N#C[C@@H]1COCCN1C(=O)c1ccc2[nH]cnc2c1 78997591 IHIXVRBJVGRWBL-SNVBAGLBSA-N 256.265 0.927 30 40 CCEB N/C(=N/OC(=O)CCc1ccccc1)c1nonc1N 4461909 NDHSOXKSYVHCGT-UHFFFAOYSA-N 275.268 0.448 30 40 CCEB Cc1cnn(CCNCC(=O)NC2(C#N)CCCC2)c1 72253051 DAQSSNMHFBKZND-UHFFFAOYSA-N 275.356 0.734 30 40 CCEB CCOCCO[C@H](C)C(=O)n1ncc(C#N)c1N 57556888 BQIKTNDAQPDBKB-MRVPVSSYSA-N 252.274 0.419 30 40 CCEB COc1cccc(/C=N/n2nnnc2N)c1OCC#N 2091649 OIXCUDIDNCYYAM-VGOFMYFVSA-N 273.256 0.048 30 40 CCEB C#CCOC(=O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100746271 GTTAIRAAAGNJCZ-STQMWFEESA-N 286.331 0.444 30 40 CCEB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC#N)C2=O 5041113 XMMMFMXSXYJBIX-RNCFNFMXSA-N 279.296 0.554 30 40 CCEB C=CCN1C(=O)C(=C2C(=O)NC(=O)NC2=O)c2ccccc21 409386397 FENODCFZNZOTDV-UHFFFAOYSA-N 297.270 0.339 30 40 CCEB C[C@H](OS(C)(=O)=O)C(C)(C)COS(C)(=O)=O 255189686 RKUCOAXJFMLYFB-ZETCQYMHSA-N 274.360 0.354 30 40 CCEB C[C@@H](NS(=O)(=O)N1CCOCC1)c1ccc(C#N)cc1 42167025 ADGXUTRWKXNDQT-LLVKDONJSA-N 295.364 0.786 30 40 CCEB C[C@@H](CS(C)(=O)=O)NC(=O)c1ccc(C#N)cc1 78637010 DCJHBEHDXVKYOS-VIFPVBQESA-N 266.322 0.721 30 40 CCEB C=CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1 6545184 ZTMOCLWWOBSUCR-UHFFFAOYSA-N 298.364 0.618 30 40 CCEB C[C@@H]1C[C@H](Sc2ncc(C#N)c(N)n2)C(=O)O1 49306547 CGZYLKHNBGIXRY-VDTYLAMSSA-N 250.283 0.727 30 40 CCEB CCN/C(=N/C[C@@H](C)Cn1cccn1)N1CCOCC1 72272507 CBORAPOFMBJYBA-CYBMUJFWSA-N 279.388 0.817 30 40 CCEB C#CCN(CC1CC1)C(=O)c1coc(S(=O)(=O)NC)c1 95440051 XWPMNTKWHRWDIX-UHFFFAOYSA-N 296.348 0.673 30 40 CCEB O/C(CCc1nc(-c2ccccn2)no1)=N\c1nnn[nH]1 33822044 UYVVKXDQVMBYPL-UHFFFAOYSA-N 286.255 0.866 30 40 CCEB CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccccc1F 96524691 ONUZDPNIHHHZGE-GYXQTMOZSA-N 275.301 0.800 30 40 CCEB CCOC(=O)c1noc(C)c1/C(C)=N/NC(N)=S 166461 FCOAOYTYWMAUHC-LFYBBSHMSA-N 270.314 0.717 30 40 CCEB CCn1c(=O)c(/C=N/NC(N)=S)c(O)c2ccccc21 4273462 XWSVDASHWFNCFC-VIZOYTHASA-N 290.348 0.894 30 40 CCEB C=CCSc1nc(=O)c2cnn(CCO)c2[nH]1 7417761 SVKHKXYFAIAPLY-UHFFFAOYSA-N 252.299 0.390 30 40 CCEB C=CCNC(=O)[C@@H](C)N1CCN(C[C@@H](O)C(C)(C)C)CC1 69627896 VGIRSGIRECKBAV-ZIAGYGMSSA-N 297.443 0.702 30 40 CCEB Cc1n[nH]c(N/N=C/c2ccc(O)c(O)c2)nc1=O 20933294 SUOHMGFDQRWFJR-LFYBBSHMSA-N 261.241 0.331 30 40 CCEB C=C[C@@H](C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C 40078 IRLHKGYCUHZXCT-RXMQYKEDSA-N 299.128 0.933 30 40 CCEB O=C1C(Cl)=C(N[C@H](CO)C(=O)O)C(=O)c2ccccc21 20573691 SGCHTWOWRCJXRS-MRVPVSSYSA-N 295.678 0.551 30 40 CCEB O=C1C[C@@H](C(=O)O)SC(N/N=C/c2ccco2)=N1 277799 KGFGRKWTVBCUTO-AUEGDVLESA-N 267.266 0.676 30 40 CCEB O=C(NCC#Cc1ccccc1)N[C@H]1CCS(=O)(=O)C1 47594787 BSOLOXWJWOCAQI-ZDUSSCGKSA-N 292.360 0.524 30 40 CCEB COc1cccc(C(=O)[C@@H]2[C@H](C#N)[C@]2(C#N)C(N)=O)c1OC 105593318 IYRFCGPNNVAWLB-ZSGNIPIJSA-N 299.286 0.651 30 40 CCEB N#Cc1c(-c2cccc(O)c2)c(C#N)c(=O)n(N)c1N 3187052 UQOIQCAOXZIFIH-UHFFFAOYSA-N 267.248 0.260 30 40 CCEB COCCCNS(=O)(=O)c1ccc(C#N)cc1 7373938 OBWXYFBJEWGCJN-UHFFFAOYSA-N 254.311 0.873 30 40 CCEB CC(C)CCN/C(N)=N/C[C@@H](C)N1CCOCC1 72272462 UIDFBKWFWFXIMI-GFCCVEGCSA-N 256.394 0.658 30 40 CCEB CC(=O)C1=C(C)N=C(N[N+](=O)[O-])N[C@H]1c1ccco1 408729907 FBOZUZUZJMRDAT-JTQLQIEISA-N 264.241 0.924 30 40 CCEB O=C1c2ccccc2C(=O)N1CC#CCN1CCOCC1 75172919 GZKPHHNOEWMVEL-UHFFFAOYSA-N 284.315 0.618 30 40 CCEB COc1cccc(/C=N\Nc2nnc(C)n2N)c1O 36093452 OIHRDCYNPCLKSB-MLPAPPSSSA-N 262.273 0.461 30 40 CCEB CC(C)CCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 5613867 YJKLRQQMBGTGSK-VIFPVBQESA-N 270.372 0.566 30 40 CCEB CO[C@]12OCCN(CCO)C1=CC(=O)[C@@]1(C)N=N[C@@H](C)[C@@H]12 5883098 MRNKAUDSXQDBKD-WTDIUWLJSA-N 295.339 0.349 30 40 CCEB CCOc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1O 16688281 ZHQBWYRNLPJDKA-LFYBBSHMSA-N 293.243 0.150 30 40 CCEB COCCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 263864203 JKARJQUJWQUWBB-UHFFFAOYSA-N 274.324 0.638 30 40 CCEB CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21 138295 JBTJTOUYICDBPV-UHFFFAOYSA-N 294.322 0.580 30 40 CCEB C=CCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12 5340782 RMSOUHQWDUAURY-UHFFFAOYSA-N 273.296 0.479 30 40 CCEB N#Cc1ncn(CCN2C(=O)c3ccccc3C2=O)c1C#N 97050357 FERUNDMHPAZINB-UHFFFAOYSA-N 291.270 0.923 30 40 CCEB CCn1cnnc1CNc1ncnc2c1cnn2CCC#N 97200252 CIFRPRGMFGUEMO-UHFFFAOYSA-N 297.326 0.963 30 40 CCEB N#Cc1c[nH]c(C(=O)N2CCC[C@H]2C(=O)NC2CC2)c1 89762062 IUWZVGNVYIRXKU-LBPRGKRZSA-N 272.308 0.770 30 40 CCEB N#CCC1(O)CN(C(=O)Cc2cccc(F)c2F)C1 193989276 SELCTSHYTMUZPD-UHFFFAOYSA-N 266.247 0.994 30 40 CCEB CCOc1cc(/C=N/n2nnnc2N)cc(Cl)c1O 516895 YUQNUOZWSBHVIO-WLRTZDKTSA-N 282.691 0.895 30 40 CCEB CCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 13653659 PZCKSUDFLPDXAK-NYGGUTHFSA-N 290.410 0.903 30 40 CCEB CN(C)C(=S)/N=C1\SCS(=O)(=O)N1C 17108300 XOZBJHZCHKABKM-SREVYHEPSA-N 253.374 0.155 30 40 CCEB C=CCN(CC=C)C(=O)CSc1nc(N)cc(N)n1 6185888 RIRMOOYMYKKYII-UHFFFAOYSA-N 279.369 0.934 30 40 CCEB CN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(C#N)cc1 7702731 PKYHUYSCMPGKKM-UHFFFAOYSA-N 293.348 0.457 30 40 CCEB Cn1c(=O)oc2cc(C(=O)C[N+]3(C)CCOCC3)ccc21 2344144 LNKPFEAZVWTIAH-UHFFFAOYSA-N 291.327 0.791 30 40 CCEB C[C@H]1C[C@@H](C)C(N)=C(C(=O)CC2CC(=O)NC(=O)C2)C1=O 100672849 VLQYEYMOYDQZAP-SFYZADRCSA-N 292.335 0.456 30 40 CCEB Cc1nn2c(N)c(/C(N)=N/O)nnc2c1-c1ccccc1 6527074 IQRVCORFCMYYNW-UHFFFAOYSA-N 283.295 0.776 30 40 CCEB C#CCN/C(=N\CC)N1CCN(C(=O)OCC)CC1 73160121 MLWCWOLGSHGIMV-UHFFFAOYSA-N 266.345 0.359 30 40 CCEB C#CCN(CC(=O)N1CCNC1=O)Cc1ccc(C)cc1 58178480 KVYNMJMZGFAKDF-UHFFFAOYSA-N 285.347 0.982 30 40 CCEB COCC/N=C(/N)NCc1ccc(N(C)C)cc1 58329384 XRYOXLUHJVHDJS-UHFFFAOYSA-N 250.346 0.803 30 40 CCEB Cn1cc([C@@]2(C)CN(c3nccnc3C#N)CCO2)cn1 89919568 GUVQYBVQKKLJSN-CQSZACIVSA-N 284.323 0.834 30 40 CCEB CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(C#N)C=O 225639084 HCYMMUZPNHACNH-FRRDWIJNSA-N 293.300 0.635 30 40 CCEB C=CCN1C[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]2C1=O 96245011 YMVBWODEYBKTTH-MNOVXSKESA-N 274.324 0.566 30 40 CCEB CNC(=NCC[S@@](=O)Cc1ccccc1)NC 97212534 FXJJWAXLURQASB-KRWDZBQOSA-N 253.371 0.730 30 40 CCEB O=S1(=O)C[C@@H]2N=C(NN=Cc3ccccc3)S[C@@H]2C1 15952303 CKWZPRNOZDFSSE-WDEREUQCSA-N 295.389 0.879 30 40 CCEB O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N\O 6507110 ZPWHMYNAWBMHPK-ZHACJKMWSA-N 253.235 0.708 30 40 CCEB in-vitro CCOC(=O)[C-](C#N)c1snnc1C(=O)N(C)C 103407301 KWBSHOMCGGAXKY-UHFFFAOYSA-N 267.290 0.249 30 40 CCEB N#Cc1ccc(N2CC[C@H](N3CCNC(=O)C3)C2=O)cc1 28709628 CZDKZQGQAWWTEZ-ZDUSSCGKSA-N 284.319 0.095 30 40 CCEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)C#N 242548881 LYOSOTNYGDCADS-JHJVBQTASA-N 294.332 0.537 30 40 CCEB C[C@@H]1CN(CC/N=C(\N)NCC2CCC2)C[C@@H](C)O1 69922649 RXQQEFRINAVXQR-VXGBXAGGSA-N 268.405 0.800 30 40 CCEB C=CCNc1ccc(S(=O)(=O)NC)cc1C(=O)O 13277029 YMCQDXOQXPBINM-UHFFFAOYSA-N 270.310 0.891 30 40 CCEB C=CCN(CC(N)=O)S(=O)(=O)c1ccc(OC)cc1 40457373 JQMZOWYYSVZYTR-UHFFFAOYSA-N 284.337 0.357 30 40 CCEB C=CCNC(=O)C1CCN(c2ccc3nncn3n2)CC1 20714680 VHQRIMOQAPBDRO-UHFFFAOYSA-N 286.339 0.643 30 40 CCEB CC(=O)C1=C(C)O[C@@]2(O)c3ccccc3C(=O)[C@@]12O 507884 RSHLNQWVQAWODW-KBPBESRZSA-N 260.245 0.652 30 40 CCEB C[C@@]12CCC[C@@]([C@@H](C#N)C(N)=O)(C1)NC(=O)[C@@H]2C#N 4991741 PXCMAOWKVBZCPK-NGERZBJRSA-N 260.297 0.200 30 40 CCEB Cc1nnc(N/N=C2\C(=O)Nc3ccccc32)n1N 8653124 LHFHNYPRIVXPIN-UHFFFAOYSA-N 257.257 0.069 30 40 CCEB N#CCCNC(=O)CN1CCN(C(=O)c2ccoc2)CC1 27582882 FQJPGLAJHQQJPW-UHFFFAOYSA-N 290.323 0.067 30 40 CCEB C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)NC(N)=O 2616447 IROSBKLKYRUOBV-MRVPVSSYSA-N 291.263 0.064 30 40 CCEB N#Cc1c(O)nc(-c2ccccn2)nc1OCCO 4002446 DJZLOKOPDBOZHD-UHFFFAOYSA-N 258.237 0.487 30 40 CCEB CC1=CC=C(S(=O)(=O)Oc2cc(N)nc(N)n2)CC1=O 1569985937 OLIKKSOAJCGNQD-UHFFFAOYSA-N 296.308 0.153 30 40 CCEB CC1=C2C(=C[C@@](C)(CO)[C@H]2O)C(=O)[C@@](C)(O)C12CC2 5766681 DDLLIYKVDWPHJI-MELADBBJSA-N 264.321 0.716 30 40 CCEB biogenic,in-vitro CCCC[C@]1(/C=N/NC(N)=S)NC(=O)N=C1O 1602405 YTKWGTJWXCPKBB-JTTRITNRSA-N 257.319 0.414 30 40 CCEB N#CCC(=O)NCc1cccc(CNC(=O)CC#N)c1 2100925 OAILHOJNAFVEFF-UHFFFAOYSA-N 270.292 0.746 30 40 CCEB CCOC(=O)C(=O)N(O)[C@@H](C[N+](=O)[O-])c1ccccc1 13387820 ASLHFNLINGYMJN-JTQLQIEISA-N 282.252 0.785 30 40 CCEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cnn(C)c1 6263520 VQDXHUQPOJVHGD-NSHDSACASA-N 258.285 0.890 30 40 CCEB CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 9547926 ZGJWMJXBHJGRGM-PVWHBNJNSA-N 290.410 0.759 30 40 CCEB CCOC(=O)CN(CCOC)Cc1ccnc(C#N)c1 89983736 GFOVEWLXFFDQLZ-UHFFFAOYSA-N 277.324 0.965 30 40 CCEB CCC(CC)[C@H](C/N=C(\N)N1CCOCC1)N(C)C 95948308 ZQNDNBRITWTMTP-ZDUSSCGKSA-N 270.421 1.000 30 40 CCEB N#Cc1c[nH]c(C(=O)N2CCC[C@@H]2C(=O)NC2CC2)c1 89762061 IUWZVGNVYIRXKU-GFCCVEGCSA-N 272.308 0.770 30 40 CCEB COc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1OC 16195308 WGZFVQDEKBKNNK-LFYBBSHMSA-N 293.243 0.063 30 40 CCEB CCOCC(=O)N1CCC[C@H](Oc2nccnc2C#N)C1 225480768 DZCWXFCZLKDFRV-NSHDSACASA-N 290.323 0.755 30 40 CCEB CN(Cc1cccs1)C(=O)Cn1cnc(C#N)n1 14143699 OLRSQNJSFRYGBS-UHFFFAOYSA-N 261.310 0.870 30 40 CCEB N#CC1(C#N)O[C@]12CCS(=O)(=O)c1ccccc12 1701431 RPYAESFRQQQDGC-LBPRGKRZSA-N 260.274 0.875 30 40 CCEB COc1ccccc1N1C[C@H](C(=O)NCC#N)CC1=O 58216125 VBSHWDYTSUUQST-SNVBAGLBSA-N 273.292 0.688 30 40 CCEB Cn1n[n+](CC#N)c(C(=O)Nc2ccccc2)c1O 5274787 AZKAYLHTUIXHQG-UHFFFAOYSA-O 258.261 0.189 30 40 CCEB C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)C(C)(C)C)C1=O 69780508 LTQOJJBAAVSRBN-SECBINFHSA-N 295.339 0.514 30 40 CCEB CC#CCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 95961359 HBEUIGRBZFVRPD-OLZOCXBDSA-N 270.398 0.251 30 40 CCEB C[C@H](C#N)CN(C)c1ncnc2c1cnn2CCO 97200082 XNIRQZBJPVXTRS-SECBINFHSA-N 260.301 0.414 30 40 CCEB CCOC(=O)/C(C#N)=N/Nc1ccc(S(N)(=O)=O)cc1 368069 CHMVORRSKMKEBR-XNTDXEJSSA-N 296.308 0.189 30 40 CCEB CN1C(=O)C(O)=C([n+]2ccc(C(C)(C)C)cc2)C1=O 26330924 GDHRXXYLZXYRJK-UHFFFAOYSA-O 261.301 0.997 30 40 CCEB O=c1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)nc(O)[nH]1 17419687 FVGADKGUNVQHIG-SDQBBNPISA-N 275.224 0.830 30 40 CCEB N#Cc1cccc(C(=O)NC[C@@H](O)Cn2ccccc2=O)c1 206889061 BZZQIUXEQSUNDK-CQSZACIVSA-N 297.314 0.511 30 40 CCEB CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C#N)C1 70817457 MEFSLUIGYIWJRC-UHFFFAOYSA-N 279.321 0.388 30 40 CCEB O=C(O)[C@@H](CS)N1C(=O)c2ccccc2C1=O 34595293 KHYKDXCOERMWAJ-MRVPVSSYSA-N 251.263 0.666 30 40 CCEB CCSCC[C@@H](NC(C)=O)/C(C)=N\NC(N)=S 4783280 MAPNJWLLMVDKNE-VAENJDROSA-N 276.431 0.843 30 40 CCEB C[C@@H](CN(C)c1nccc(C#N)c1[N+](=O)[O-])c1nnn[nH]1 129836364 DBDYTOUIIGSPGQ-ZETCQYMHSA-N 288.271 0.614 30 40 CCEB CNC(=NCCN1CCc2sccc2C1)NC 252507336 WHTQEOYPUPLLNH-UHFFFAOYSA-N 252.387 0.901 30 40 CCEB C[C@H](C#N)NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-] 96484824 AQSNAOSHNIWJGC-ZCFIWIBFSA-N 273.245 0.924 30 40 CCEB C[C@H]1CCCCN1c1c(C#N)c(=O)n(C)c(=O)n1C 14070645 LKSLJATUTIQUIT-VIFPVBQESA-N 262.313 0.334 30 40 CCEB COc1ccc(/C=N/NC(=N)NO)c(OC)c1OC 1639310 YHNUUEIIYIOPDN-AWNIVKPZSA-N 268.273 0.549 30 40 CCEB CC(=O)N1CCN(CC(=O)Nc2cccc(C#N)c2)CC1 34863148 USEXZOPAPMGERV-UHFFFAOYSA-N 286.335 0.661 30 40 CCEB N#Cc1ccc(OC[C@@H](O)CNCCn2cccn2)cc1 42319629 XNXPGOMQGATGJI-AWEZNQCLSA-N 286.335 0.784 30 40 CCEB CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)CCC1=O 78834583 AQQCYXAENLAHRV-LBPRGKRZSA-N 257.293 0.909 30 40 CCEB Cc1ccc(N/N=C2/C(=O)NC(=O)N=C2O)c([N+](=O)[O-])c1 4893679 WMSHGOWCDGAAMH-UHFFFAOYSA-N 291.223 0.877 30 40 CCEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)Cc1ncnn1C 72305637 CEPTXWMUBXGEGM-CYBMUJFWSA-N 278.360 0.301 30 40 CCEB CN(CCC#N)CCN(C)CCN(C)CCC#N 68604950 VAVGPFJDHRORNY-UHFFFAOYSA-N 251.378 0.609 30 40 CCEB C#Cc1cccc(NC(=O)N[C@H]2CCS(=O)(=O)C2)c1 48476366 ICIFWRSMKPZECR-LBPRGKRZSA-N 278.333 0.977 30 40 CCEB Cn1ccc(C(=O)NCC(=O)Nc2cccc(C#N)c2)n1 96192352 WVOPMFZTGHEOMY-UHFFFAOYSA-N 283.291 0.660 30 40 CCEB COCCN/C(N)=N/CCN(C)c1ccccc1 195529750 VKRGWRVHNOWGBY-UHFFFAOYSA-N 250.346 0.674 30 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291.307 0.994 30 40 CCEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1C 101469789 QNVPVLCPFMZGLB-YFDONOSYSA-N 262.356 0.123 30 40 CCEB O=C(ON1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O)c1ccccc1 104132156 DVUMOURGLRGXST-FIQHERPVSA-N 285.255 0.697 30 40 CCEB C=CCOn1c(=O)c(=O)n(OCC)c2ccccc21 2183225 GPLXYRUZFHZHEI-UHFFFAOYSA-N 262.265 0.226 30 40 CCEB CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CC 13688860 DBLGZRRSFRHEBQ-UVHVGEQSSA-N 276.383 0.513 30 40 CCEB C#CCN1CCC(C(=O)N2C[C@@H](C)[C@@H](O)C2)CC1 95982782 NYZPORSHXWEXJY-YPMHNXCESA-N 250.342 0.171 30 40 CCEB N#Cc1cn(C2CC2)c(=O)n(Cc2ccccn2)c1=O 40543276 BEJKPILYPAXUMI-UHFFFAOYSA-N 268.276 0.660 30 40 CCEB CN(CC#N)C(=O)[C@@H]1COCC(=O)N1Cc1ccccc1 89335301 VDQSXZHTMGTVTM-ZDUSSCGKSA-N 287.319 0.396 30 40 CCEB N#Cc1ncn(C[C@H](O)COCc2ccccc2F)n1 95974817 QDCYIFHKHNIIPG-NSHDSACASA-N 276.271 0.867 30 40 CCEB CC(=O)NCC1(F)CCN(c2nccc(C#N)n2)CC1 2298038374 KVTXSQXHMUOAQM-UHFFFAOYSA-N 277.303 0.793 30 40 CCEB N#Cc1cc(Cn2nc3cnccn3c2=O)ccc1F 97376722 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C=C(CO)[C@]1(O)C[C@]2(C)C(=CC1=O)C=C[C@H](O)[C@H]2C 86010554 XJAZBGUDRZAOHM-UEEZHKSASA-N 264.321 0.738 30 40 CCEB C/N=C(/NCCOC)N1CCN(C[C@H]2CCCO2)CC1 75612905 WEDDOWVZTYFQIZ-CYBMUJFWSA-N 284.404 0.005 30 40 CCEB Cc1cccc(CNC(=O)CN2CCO[C@@H](C#N)C2)c1 78922689 HAVXJHQMRVWMGJ-AWEZNQCLSA-N 273.336 0.836 30 40 CCEB C=CCN1C(=O)/C(=C/c2cccn2C)C(=O)NC1=S 441011 HHLTVSSWZNQFDY-CSKARUKUSA-N 275.333 0.838 30 40 CCEB COCCNC(=S)N/N=C/c1cccc(O)c1 7040146 YDXOHALRKXXXCW-MDWZMJQESA-N 253.327 0.837 30 40 CCEB CCOC(=O)[C@@H](C#N)[C@]1(O)C(=O)Nc2ccccc21 1582050 XRGXFTQKCJJSDK-RNCFNFMXSA-N 260.249 0.529 30 40 CCEB C=CCNC(=O)CCN1C(=O)c2ccccc2C1=O 1808074 JCACNFOCOROTOA-UHFFFAOYSA-N 258.277 0.975 30 40 CCEB C=CCOn1c(=O)c(=O)n(OCC=C)c2ccccc21 3901812 HXBKHAPTZDHQCP-UHFFFAOYSA-N 274.276 0.392 30 40 CCEB C[N+](C)(CC#CCOCCC#N)CCCS(=O)(=O)O 2145522 UNGPTOCZVXFKCB-UHFFFAOYSA-O 289.377 0.274 30 40 CCEB C=CCNC(=S)N1N=CC[C@@]1(O)C(F)(F)F 6262023 CVXBZULZPXSCEY-SSDOTTSWSA-N 253.249 0.989 30 40 CCEB 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DRVBZLBBZLJUCX-UHFFFAOYSA-N 257.249 0.531 30 40 CCEB NC(=S)N/N=C\c1ccccc1/C=N/NC(N)=S 4946428 SYDDDECKVFWDCK-FUJGBLOQSA-N 280.382 0.021 30 40 CCEB C=CCN(CC=C)C(=O)Cn1cnc([N+](=O)[O-])n1 4953135 JZGCTYJRPDRONN-UHFFFAOYSA-N 251.246 0.387 30 40 CCEB Cn1cnc(SCC#CCSc2ncn(C)n2)n1 6219504 JHVUVQZGARRMOS-UHFFFAOYSA-N 280.382 0.831 30 40 CCEB C#CCN1CCC(C(=O)Nc2c[nH]ccc2=O)CC1 83812575 SZPQGVZZHXZEBQ-UHFFFAOYSA-N 259.309 0.659 30 40 CCEB CC#CC(=O)NCc1cccnc1N(C)S(C)(=O)=O 669385412 OAZKONAUHWXPCA-UHFFFAOYSA-N 281.337 0.117 30 40 CCEB CN(C)C(=O)[C@@H]1CC[C@@H](CN=C(N(C)C)N(C)C)O1 91537417 HIUPMEDYBUPMEM-QWRGUYRKSA-N 270.377 0.101 30 40 CCEB CN(CC#N)CCOc1cccc(S(C)(=O)=O)c1 71915654 UBKQXIYXBGDHFG-UHFFFAOYSA-N 268.338 0.924 30 40 CCEB Cc1ccc(C#N)c(N2CCC[C@H](NS(C)(=O)=O)C2)n1 97103035 GHKWIXRDOYMVER-LBPRGKRZSA-N 294.380 0.780 30 40 CCEB CC(C)=C1[C@H]2C=C[C@@H]1[C@H]1C(=O)[C@@]3(CO)O[C@@H]3C(=O)[C@H]21 104217769 AFCPPFFSVWTLEO-GWORHLKISA-N 260.289 0.653 30 40 CCEB 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30 40 CCEB CCN1C(=O)C(=O)N(CCOc2ccc(C#N)cc2)C1=O 22161823 PBQOOMGTRYFGLU-UHFFFAOYSA-N 287.275 0.748 30 40 CCEB Cn1c(=O)c2nc(N/N=C/c3ccccc3)[nH]c2n(C)c1=O 8616084 OEHSPVKXEYKFJA-OVCLIPMQSA-N 298.306 0.406 30 40 CCEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccccc1 25748787 ALQLWCDRJXHWLZ-JTQLQIEISA-N 286.287 0.617 30 40 CCEB CN(CCCc1n[nH]c(N)c1C#N)C(=O)NC1CC1 95459960 VYTHCTXUROORNS-UHFFFAOYSA-N 262.317 0.600 30 40 CCEB COc1cc(/C=N\NC(=N)N)c(Br)cc1O 95952354 SIBGOAGQTRFFAF-PQMHYQBVSA-N 287.117 0.980 30 40 CCEB CC[C@H](C)N/C(=N\C)NC[C@H]1CN2CCC[C@@H]2CO1 71804068 GKWNTTRKECYQEF-XQQFMLRXSA-N 268.405 0.813 30 40 CCEB C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)CC#N 57843172 ZUYMYLBJOCAKGD-VIFPVBQESA-N 253.327 0.850 30 40 CCEB COCC#CCOCN1C(=O)c2ccccc2C1=O 16194340 BUJYBDUFORPDLI-UHFFFAOYSA-N 259.261 0.907 30 40 CCEB COc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1 29431 HSPNCBBRLOPYIR-UHFFFAOYSA-N 265.294 0.733 30 40 CCEB C=CCn1c(=C(C#N)C#N)s/c(=C\c2ccncc2)c1=O 96793312 WDQQKUNOYWYQHP-JYRVWZFOSA-N 294.339 0.517 30 40 CCEB 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0.927 30 40 CCEB CS(=O)(=O)c1cn(CC#N)nc1Br 218305466 PYWSFVXWOVUIJF-UHFFFAOYSA-N 264.104 0.573 30 40 CCEB O=C(O)C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccccn1 95920182 QFDDNUQHAILORM-QMMMGPOBSA-N 287.275 0.012 30 40 CCEB Cc1ccc(C(=O)N2CCN(/C(N)=N\[N+](=O)[O-])CC2)cc1 13452364 NEVIOGYMJUTYJW-UHFFFAOYSA-N 291.311 0.259 30 40 CCEB N#Cc1ccnc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1 1888850054 BLDSHUYGTABXRT-LBPRGKRZSA-N 287.323 0.176 30 40 CCEB CS(=O)(=O)NC1CCN(c2ncccc2C#N)CC1 32869745 YXJFBMHRJVAWDT-UHFFFAOYSA-N 280.353 0.471 30 40 CCEB CS(=O)(=O)N[C@@H]1CCCN(c2ccc(C#N)cn2)C1 40520227 PCLJBVQMSFSCCL-LLVKDONJSA-N 280.353 0.471 30 40 CCEB Cc1ccc(S(=O)(=O)n2nc(C#N)c(C#N)c2N)cc1 202091 FFNMPOIKNZFRIK-UHFFFAOYSA-N 287.304 0.754 30 40 CCEB Cc1csc([C@H](C#N)C(=O)CSc2nnnn2C)n1 14134775 YFZWDSDPJYDCBS-SSDOTTSWSA-N 294.365 0.944 30 40 CCEB C#CCN(Cc1cc(C)on1)[C@@H]1CCS(=O)(=O)C1 66538866 JGSIHAWPQCGAPP-GFCCVEGCSA-N 268.338 0.605 30 40 CCEB COCCNC(=O)CNc1ccc(F)cc1C#N 89414636 LSESKLOZOAGCET-UHFFFAOYSA-N 251.261 0.872 30 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274.324 0.878 30 40 CCEB Cc1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)O)S2)o1 4481765 XWXKTGKKVUQLTI-ZXWSLBRVSA-N 281.293 0.984 30 40 CCEB N#Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 24977669 LRRGKFMLTRAAQT-UHFFFAOYSA-N 298.302 0.372 30 40 CCEB Cn1nc(CC/N=C(\N)N2CCOCC2)c2ccccc21 187038264 XOUPQJOUYZWHTF-UHFFFAOYSA-N 287.367 0.763 30 40 CCEB Cc1nc(C#N)c(NC[C@@H](C)N2CCN(C)CC2)o1 72238724 SYWWLTIWKVQAFK-SNVBAGLBSA-N 263.345 0.903 30 40 CCEB Cc1cccc(C/N=C(/N)NCCCN2CCOCC2)n1 225546707 RTZXCZDMGLEHJS-UHFFFAOYSA-N 291.399 0.517 30 40 CCEB COc1cc(C(=O)NC[C@@H]2CO2)cc(OC)c1OC 95096834 ZLOLPPGBXZMNFM-SECBINFHSA-N 267.281 0.841 30 40 CCEB C=C1C[C@H](C(=O)OCC)C[C@]1(C#N)S(C)(=O)=O 96532232 YCTSNYJXEWOTCM-GXSJLCMTSA-N 257.311 0.823 30 40 CCEB O=C(NO)c1ccc(C(=O)NO)c(Br)c1 5008988 OBFBSBJNYNXHMG-UHFFFAOYSA-N 275.058 0.687 30 40 CCEB C=C(C(=O)O)[C@H](O)[C@@H]1[C@H](C(C)C)CC[C@@]2(O)COC(=O)[C@H]12 514288096 ODZDTISSOYDHHS-NKSTYXRASA-N 298.335 0.574 30 40 CCEB biogenic,in-vitro CN([C@@H]1CCN(c2cccc(C#N)n2)C1)S(C)(=O)=O 1888843934 CCYZFLZLEIBMOD-LLVKDONJSA-N 280.353 0.423 30 40 CCEB CCCOc1ccc(/C=N\n2nnnc2N)cc1OC 30734449 DPRKUKGQBQCGBE-ZSOIEALJSA-N 276.300 0.935 30 40 CCEB C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1 6467770 WGEDDZRKAVOPBL-VIFPVBQESA-N 286.328 0.795 30 40 CCEB N#CC1(C#N)[C@H](c2ccccc2)C[C@]2(O)C[C@]1(C#N)C(=O)N2 100976787 WSNLJOMJIFIAJH-NOLJZWGESA-N 292.298 0.926 30 40 CCEB COc1ccc([C@@H]2/C(=C(\C)O)C(=O)C(=O)N2CO)cc1 101152733 DSBYMNBISYBHQI-NXIHDVOMSA-N 277.276 0.929 30 40 CCEB C[C@@H]1CCCC[C@@H]1Nc1c(C#N)c(=O)n(C)c(=O)n1C 48398935 FQARSFDYFIDDTJ-KOLCDFICSA-N 276.340 0.946 30 40 CCEB CN(C)C(=NCCNC(=O)Cc1cccc(F)c1)N(C)C 97001357 FQGONDQLQJEBMU-UHFFFAOYSA-N 294.374 0.964 30 40 CCEB C=C(C)CN(CC)C(=O)CNC[C@H]1CN(C)CCO1 69599184 PLIYRIFYMHAJEM-ZDUSSCGKSA-N 269.389 0.331 30 40 CCEB C#CC[C@@H](NC(=O)Nc1cccc(C#C)c1)C(N)=O 95942595 DSVZJNYNHIWPFI-GFCCVEGCSA-N 255.277 0.667 30 40 CCEB C=CCN1CC[C@@H]2CN(C(=O)C3(C#N)CC3)C[C@H]2C1=O 96081979 JURWNGSZLITDFM-VXGBXAGGSA-N 273.336 0.783 30 40 CCEB Cc1ccn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c(=O)c1C#N 97375741 RWIWAZICPRHBIJ-RYUDHWBXSA-N 289.335 0.664 30 40 CCEB CC1(C)[C@H]2CC[C@]1(C)C(=Nn1c(=O)[nH][nH]c1=O)C2 245239878 MYCBONMUZGRJKP-JVXZTZIISA-N 250.302 0.915 30 40 CCEB O=c1[nH]cc(/N=C/c2ccc3c(c2)OCO3)c(=O)[nH]1 18156491 CDHVMQGVPSFREI-YIXHJXPBSA-N 259.221 0.543 30 40 CCEB C=C(C)C(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1 2056224296 VKWOSTIVFOTXHB-STQMWFEESA-N 268.357 0.511 30 40 CCEB Cn1c(SC2CCCC2)c(C#N)c(=O)n(C)c1=O 40024792 PTBPQHDDBKIIEW-UHFFFAOYSA-N 265.338 0.990 30 40 CCEB N#Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1 19597498 RRMRCUWHOJNMRO-UHFFFAOYSA-N 259.309 0.308 30 40 CCEB C=CC/N=C(\NCC=C)NCC(=O)NC(C)(C)C 78752022 IJSQTFQTFWULEP-UHFFFAOYSA-N 252.362 0.808 30 40 CCEB C[S+](C)C1=C(O)C(=O)C([S+](C)C)=C(O)C1=O 104098066 NPFIUQCIXNOVSL-UHFFFAOYSA-P 262.352 0.433 30 40 CCEB N#Cc1ccc(F)c(CN2CC[C@H](OCC(N)=O)C2)c1 72313476 JAYONDVKDOLCIA-LBPRGKRZSA-N 277.299 0.774 30 40 CCEB CN(C)C(=O)[C@H]1CC[C@@H](CN=C(N(C)C)N(C)C)O1 91537418 HIUPMEDYBUPMEM-WDEREUQCSA-N 270.377 0.101 30 40 CCEB COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C#N)cc1 242592263 OPCTZNQDGWAFJW-UTUOFQBUSA-N 266.322 0.427 30 40 CCEB O=C(O)/C=C/C(=O)C(=O)N1CCC[C@@H](C(F)(F)F)C1 5480473 WKUPAQYESKYEJI-KGGZQZJCSA-N 279.214 0.997 30 40 CCEB Cc1nnc(N2CCN(C(=O)N(C)C)CC2)c(C#N)c1C 36397460 PMXOMNOONQNPLM-UHFFFAOYSA-N 288.355 0.769 30 40 CCEB COc1ccc(-n2c(C)nn(CC#N)c2=O)c(OC)c1 4089190 PTKWSYQTDPIXJX-UHFFFAOYSA-N 274.280 0.883 30 40 CCEB Cc1n[nH]c(=O)nc1N/N=C/c1ccc([N+](=O)[O-])o1 4369999 VGARCXWJSQBJIW-ONNFQVAWSA-N 264.201 0.421 30 40 CCEB CCN1CCN(C(=O)CC2CCN(CC#N)CC2)CC1 66568363 WDHASYPQAHHGOK-UHFFFAOYSA-N 278.400 0.776 30 40 CCEB C#CCNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 18398916 NJWFCEUUMCRPFH-UHFFFAOYSA-N 277.324 0.237 30 40 CCEB N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccoc1 96096817 GVJPIVKIZMNTHI-CYBMUJFWSA-N 299.286 0.940 30 40 CCEB COc1cccc([C@H]2/C(=C(\C)O)C(=O)C(=O)N2CO)c1 101152656 BEOLDODNUBPYGT-KGTBHZDVSA-N 277.276 0.929 30 40 CCEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(C(N)=O)cc1 32804180 CFUMAJAQNIPFAH-LLVKDONJSA-N 275.352 0.908 30 40 CCEB C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccn1 9338742 AAWKSIXUEJUUOM-SECBINFHSA-N 285.307 0.524 30 40 CCEB CCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1C 9419428 PZCKSUDFLPDXAK-QAMUUSCASA-N 290.410 0.903 30 40 CCEB Cn1nc(C(=O)Nc2cccc(C#N)c2)ccc1=O 7265390 WNJZREUZRNLJRV-UHFFFAOYSA-N 254.249 0.904 30 40 CCEB C#CCN1CCC(C(=O)NC[C@H]2CCN(C3CC3)C2)CC1 71889002 OKVURGIPOKCDSX-CQSZACIVSA-N 289.423 0.932 30 40 CCEB C[C@H](O)CN1CCN(CCOc2ccccc2C#N)CC1 89895954 UDIKALDUYDXYHI-AWEZNQCLSA-N 289.379 0.935 30 40 CCEB CCOC(=O)[C@@H]1CCCN(C(=O)Cn2ccnc2C#N)C1 89983543 ZMCOJKHEHWMKEC-LLVKDONJSA-N 290.323 0.556 30 40 CCEB C=C[C@]1(C)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO 14781554 ZAUMFTVHLHASMN-GRYWWWGRSA-N 296.363 0.814 30 40 CCEB biogenic,in-vitro NNC(=S)N/N=C/C(=C/Nc1ccccc1)[N+](=O)[O-] 17215051 SXAZVCXUGBVCNA-XGLIJBRHSA-N 280.313 0.540 30 40 CCEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(CO)C=C[C@H]2O1 101359633 UNDJPBBSRIWKRJ-JXFSHQFZSA-N 296.282 0.364 30 40 CCEB biogenic N#Cc1ncn(CC(=O)c2ccc3c(c2)OCO3)n1 12893366 MHYLUODZFXQKPA-UHFFFAOYSA-N 256.221 0.761 30 40 CCEB N#Cc1cccc(NC(=O)CN2C(=O)[C@H]3CCCN3C2=O)c1 9513478 JBGYXBVLVRIQPG-GFCCVEGCSA-N 298.302 0.923 30 40 CCEB C#CCOC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1 64232810 UDZAFYQUGSMMTL-UHFFFAOYSA-N 283.261 0.788 30 40 CCEB CCOC(=O)[C@H]1C[C@H](C)[C@@](C#N)(S(C)(=O)=O)C1 96532262 DPYIEJGDXLWZQL-ATZCPNFKSA-N 259.327 0.903 30 40 CCEB C[C@H]1CN(CC#CCN2C(=O)CCC2=O)C[C@@H](C)O1 17139877 MBWBIQBOBPPHJL-TXEJJXNPSA-N 264.325 0.248 30 40 CCEB CO/N=C/[C@@H](C#N)c1ccc([C@H](C#N)/C=N/OC)nn1 5248312 JVNHDTKAILAKJL-PIHSIHKZSA-N 272.268 0.955 30 40 CCEB C=CCNC(=O)NC(=O)CSc1ncccn1 3511755 QZAXPTOCTPVHBV-UHFFFAOYSA-N 252.299 0.581 30 40 CCEB Cn1ccnc1N[C@H]1COC2(CCN(CC#N)CC2)C1 96224776 MKNCFQSZJOYCRS-GFCCVEGCSA-N 275.356 0.979 30 40 CCEB CN(c1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCCC1 14015505 WMRXNSSLXSNOGQ-UHFFFAOYSA-N 276.340 0.725 30 40 CCEB N#Cc1ccccc1OCC(=O)NC1(CC(N)=O)CCC1 95409735 WUBRTGFRXLQEHA-UHFFFAOYSA-N 287.319 0.851 30 40 CCEB N=C(N/N=C/c1ccc(Br)o1)c1nonc1N 2232962 UBXBYJOZMIDJMT-KGVSQERTSA-N 299.088 0.956 30 40 CCEB N/N=C1\N=CN[C@@H]2[C@H]1C=NN2Cc1ccc(Cl)cc1 54306896 PVCJYZPKGIKNKV-JQWIXIFHSA-N 276.731 0.987 30 40 CCEB C#CCNC(=O)CCNC(=O)N1Cc2ccccc2C1 71879839 YOMBVTKQQAFVOQ-UHFFFAOYSA-N 271.320 0.851 30 40 CCEB Cn1c(=C(C#N)C#N)s/c(=C\c2ccccc2F)c1=O 96851400 NJCIIBGKGHWRMP-SDQBBNPISA-N 285.303 0.613 30 40 CCEB C=CCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 20245469 FXHIOXDDDPTNKI-UHFFFAOYSA-N 297.380 0.845 30 40 CCEB CNC(=NCc1cc(OC)c(O)c(OC)c1)NC 225537311 AJCVOCVZVSUOJU-UHFFFAOYSA-N 253.302 0.704 30 40 CCEB Cc1ccc(S(=O)(=O)OCCS(C)(=O)=O)cc1 1725477 FFWASDWPUAKZQI-UHFFFAOYSA-N 278.351 0.745 30 40 CCEB C=C[C@]1(C)C[C@H](O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO 35271732 ZAUMFTVHLHASMN-SMSYFYOWSA-N 296.363 0.814 30 40 CCEB biogenic,in-vitro N#Cc1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 7245214 RHUDQXOICOUXPD-LLVKDONJSA-N 294.332 0.240 30 40 CCEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NS(C)(=O)=O 42278532 POSCUZYOCDYEEX-QMMMGPOBSA-N 268.294 0.401 30 40 CCEB C/N=C(/NCCc1nc(C)no1)NCc1ccco1 103338508 JHMNIFTUANZMOS-UHFFFAOYSA-N 263.301 0.879 30 40 CCEB C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H]3[C@H]3O[C@@H]3C3=C[C@H](OC3=O)[C@@H]12 100605884 JRZGAAFGODYEEA-DZXPLBPESA-N 290.271 0.265 30 40 CCEB N/C(=N\OC(=O)Cc1ccccc1)c1nonc1N 13724564 CMXLPMSJPZTVOO-UHFFFAOYSA-N 261.241 0.058 30 40 CCEB Cc1ccccc1Cn1c(=O)c(C#N)cn(C)c1=O 11266600 XJWZQVNKJLQXOA-UHFFFAOYSA-N 255.277 0.775 30 40 CCEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)P(=O)(O)O 3954529 YNZCDMKQVUVWQC-CSKARUKUSA-N 292.253 0.784 30 40 CCEB in-vitro CN(C)CC(C)(C)C/N=C(/N)NCCCN1CCOCC1 104153652 KQIHRNUIOPMUCO-UHFFFAOYSA-N 299.463 0.201 30 40 CCEB N#C[C@H]1C(=O)Nc2[nH]c(N)nc(=O)c2[C@H]1c1ccc(F)cc1 6667769 JXCDVECPYOJMPZ-BDAKNGLRSA-N 299.265 0.715 30 40 CCEB N#Cc1c(F)cccc1N1CCN(S(N)(=O)=O)CC1 65449328 CKCQGKUKEFCXOT-UHFFFAOYSA-N 284.316 0.023 30 40 CCEB CSC(=N)N/N=C\[C@@H](/C=N/NC(=N)SC)[N+](=O)[O-] 1559625651 JBHZBPGXXNZPJA-QFZUYMQKSA-N 291.362 0.378 30 40 CCEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(CO)O1 101359631 UNDJPBBSRIWKRJ-IATRGZMQSA-N 296.282 0.364 30 40 CCEB biogenic COc1ccc([N+](=O)[O-])cc1N/N=C(/C(C)=O)C(N)=O 587975 SUDKKBNIXBIWQB-UVTDQMKNSA-N 280.240 0.446 30 40 CCEB CN(CCO)C[C@@H](O)COc1ccc(C#N)cc1 37850367 XCWLHXRTSNSKPG-GFCCVEGCSA-N 250.298 0.222 30 40 CCEB N#CCc1c(C#N)c(N)nc(NCCCO)c1C#N 19791967 ZSDMGENYQYASRL-UHFFFAOYSA-N 256.269 0.268 30 40 CCEB CN1CCN(c2ccc(-n3cnnc3)cc2C#N)CC1 226279858 WKCWRAMFKAQSDK-UHFFFAOYSA-N 268.324 0.891 30 40 CCEB N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cnccn2)C1 225800427 BSDKWZXYTHEDEP-JTQLQIEISA-N 296.290 0.432 30 40 CCEB COc1ccc(/C=N/Nc2nnc(C)n2N)cc1[N+](=O)[O-] 6219031 APEFLGZFEJJMOB-AWNIVKPZSA-N 291.271 0.663 30 40 CCEB Cn1ccnc1N1CCN(c2nccc(C#N)n2)CC1 1888901160 FRYRZSXNMXMTIA-UHFFFAOYSA-N 269.312 0.408 30 40 CCEB N#CC1[C@@H]2[C@@H]3C=C[C@@H]([C@@H]12)n1c(=O)n(-c2ccccc2)c(=O)n13 104225007 QBJUREIOZGCRQQ-IGQOVBAYSA-N 292.298 0.852 30 40 CCEB CCOC(=O)[C@@](C)(O)CNC(=O)C1(C#N)CCCC1 95942037 NQVCDKIZOGXQLN-LBPRGKRZSA-N 268.313 0.501 30 40 CCEB CCOC(=O)c1sc(N=C(N)N)nc1COC 20168226 IWOBRPSXOPPIJX-UHFFFAOYSA-N 258.303 0.371 30 40 CCEB C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC1CC1 298152620 XGFIIEZZIJHOKC-UHFFFAOYSA-N 287.319 0.820 30 40 CCEB C[C@H]1CN(c2nccc(C#N)n2)CCN1Cc1cnn(C)c1 2298031346 QAJDSERIPUFKGZ-LBPRGKRZSA-N 297.366 0.792 30 40 CCEB C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1 8475972 DKCBBLNRSJVSMV-UHFFFAOYSA-N 284.337 0.519 30 40 CCEB Cc1cc(NCCO)nc(N2CCN(C)CC2)c1C#N 71283511 BBUSDZRDGAWJME-UHFFFAOYSA-N 275.356 0.418 30 40 CCEB CC#CCNC(=O)NC[C@@H](C)N1CCOC[C@@H]1C 95977503 WNUKAXLHZLFEMM-NEPJUHHUSA-N 253.346 0.418 30 40 CCEB COc1ccc(/C=N\N/C(N)=N/[N+](=O)[O-])cc1OC 31947649 SSNJURIPIFZHJA-SDQBBNPISA-N 267.245 0.134 30 40 CCEB C/C(=N/OC(=O)N[C@H]1C=CS(=O)(=O)C1)C1CC1 210016970 BSIUTDSSJTXCRG-PPLKPFPSSA-N 258.299 0.809 30 40 CCEB Cc1cc(=O)[nH]c(/N=C(\N)N2CCSCC2)n1 40175460 FDQXDRSGIWJUKC-UHFFFAOYSA-N 253.331 0.073 30 40 CCEB CCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 254349824 HPEGNLMTTNTJSP-MLGHIDQZSA-N 294.413 0.490 30 40 CCEB in-vitro Cc1ccc(C#N)c(N2CCO[C@@H](C(=O)NC3CC3)C2)n1 1889070294 QJSGRWRPOQGMMR-CYBMUJFWSA-N 286.335 0.746 30 40 CCEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)C1(F)CC1 1565544869 UFFVNJRJQFGWLW-UWVGGRQHSA-N 252.289 0.876 30 40 CCEB Cc1cccc(S(=O)(=O)N2CC(N(C)C)C2)c1C#N 96010032 JQVSAVSOQRGLPR-UHFFFAOYSA-N 279.365 0.801 30 40 CCEB COCCN(C)CC/N=C(/N)NC1CCCCC1 61399633 RGBYLOGSIVBSBL-UHFFFAOYSA-N 256.394 0.802 30 40 CCEB CO/N=C\NC(=O)NOCc1ccc([N+](=O)[O-])cc1 5209517 LVGWMSXAQFZALR-UHFFFAOYSA-N 268.229 0.915 30 40 CCEB C=CCOC1CCN(C(=O)CN2CSCC2=O)CC1 84638170 ATQFXKOILICHOY-UHFFFAOYSA-N 284.381 0.713 30 40 CCEB C#CCCCNC(=O)N1CCS(=O)(=O)CC[C@@H]1C 192009414 JGWOMONXAYRURM-NSHDSACASA-N 272.370 0.618 30 40 CCEB N#Cc1ncccc1N1CCO[C@@H](C(=O)NC2CC2)C1 1888850450 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