smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1ON=C(c2ccccc2)/C1=C\c1ccccn1 105660636 VZLYOMMNDVJZNO-JLHYYAGUSA-N 250.257 2.426 30 40 CEEB N#CCCCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 58345289 RRAVSEDFBAUPHJ-UHFFFAOYSA-N 296.374 2.229 30 40 CEEB N#Cc1nc(N2CCN(c3ccncc3)CC2)ccc1Cl 67347752 PUGBFPNZOHATCD-UHFFFAOYSA-N 299.765 2.328 30 40 CEEB COc1ccccc1OS(=O)(=O)c1ccccc1C#N 12773706 IVXLXYPROQMCSN-UHFFFAOYSA-N 289.312 2.335 30 40 CEEB Cc1ccc2nc(CNc3ccc(C#N)cc3)cc(=O)n2c1 15291216 XRSFSDPXRQUUED-UHFFFAOYSA-N 290.326 2.487 30 40 CEEB C[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@@H]1N(C)C 95427768 REIIAJVNNCQOSF-PBHICJAKSA-N 287.407 2.209 30 40 CEEB C[C@@H](C#N)NS(=O)(=O)c1ccccc1C(C)(C)C 89368630 HKNHJXDSZXXDHD-JTQLQIEISA-N 266.366 2.174 30 40 CEEB C#Cc1cccc(NC(=O)N2CCN(C(C)C)CC2)c1 40526890 SOTFMSUYAJNRBZ-UHFFFAOYSA-N 271.364 2.226 30 40 CEEB CC(C)C(=O)N1CCC(C(=O)OCC2(CC#N)CC2)CC1 96442769 MHXVLAWZAJYTML-UHFFFAOYSA-N 292.379 2.118 30 40 CEEB O=C1C=C[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1 100018325 KIGUODXTRRRCCD-KBPBESRZSA-N 255.317 2.294 30 40 CEEB in-vitro N#Cc1cc(F)c(C(=O)NCC(F)(F)C(F)F)c(F)c1 192026592 GCSBIYCSJNAKAP-UHFFFAOYSA-N 296.170 2.467 30 40 CEEB C[C@@](O)(CNC(=O)c1cccc(C#N)c1)c1cccs1 75155827 FCUUCXZOJRGVCG-OAHLLOKOSA-N 286.356 2.257 30 40 CEEB Cc1cnc(NC(=O)c2ccc(C#N)c(C)n2)s1 31876939 ZJZFWGDKWIRGGV-UHFFFAOYSA-N 258.306 2.279 30 40 CEEB CC1CCC(=NNC(=S)NC[C@@H]2CCCO2)CC1 7781104 HCDMZCUOJYLTED-KFJBMODSSA-N 269.414 2.196 30 40 CEEB N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1cccnc1 3073372 WDUZDMCCVNRZGB-UHFFFAOYSA-N 253.290 2.132 30 40 CEEB N#Cc1ccc(OCc2nnc3n2CCCCC3)cc1 3299648 VFGHWIKEWBWIMK-UHFFFAOYSA-N 268.320 2.455 30 40 CEEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1C1CCCCC1 38151014 RYYDFJFNFDNVLY-UHFFFAOYSA-N 296.374 2.408 30 40 CEEB CCCCCCOc1ccccc1/C=N/N=C(N)N 4614842 NYPVQVWRZWPIOK-GZTJUZNOSA-N 262.357 2.253 30 40 CEEB CO/N=C1\CC(C)(C)Cc2nc(NC(C)=O)sc21 6761473 BVQYCYMGPGXUOA-OQLLNIDSSA-N 267.354 2.424 30 40 CEEB N#CC1(NC(=O)c2cc(OCc3ccccc3)ccn2)CC1 95403573 MCWRYOPOOBSULA-UHFFFAOYSA-N 293.326 2.447 30 40 CEEB N/C(=N/OCc1nc(-c2ccoc2)no1)c1cccs1 78805698 RDRVJNFKXGBPNY-UHFFFAOYSA-N 290.304 2.228 30 40 CEEB COc1ccccc1OCC(=O)NC1(C#N)CCCCC1 7169655 DDOKQNCPPSURPC-UHFFFAOYSA-N 288.347 2.417 30 40 CEEB N#CCC[C@@H](C#N)CN1C(=O)C[C@@H](Cc2ccccc2)C1=O 191402186 UWWWYYWWABTJMQ-LSDHHAIUSA-N 295.342 2.048 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1cccc(C)n1 96041332 FABGKKZSGBFGPA-ULQDDVLXSA-N 288.391 2.324 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@@H]1CC=CCC1 96042047 PDWOACKNBKARDQ-FXUDXRNXSA-N 291.391 2.304 30 40 CEEB CCNC(=NCc1ccccc1-n1ccc(C)n1)NCC 97228608 AUWOKEPQUCCFDO-UHFFFAOYSA-N 285.395 2.256 30 40 CEEB COCCC1(CNC(=O)c2cc(C#N)c[nH]2)CCCC1 96472303 BJMIEYCCIKMCOB-UHFFFAOYSA-N 275.352 2.213 30 40 CEEB C[C@@H](S)CNCCSC(=O)c1ccccc1 5008929 ZTRQBZQBXGRWQB-SNVBAGLBSA-N 255.408 2.468 30 40 CEEB CCCNc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 206481713 DGCVPSDEHVTWFS-UHFFFAOYSA-N 262.162 2.203 30 40 CEEB C=C1C(C)(C)[C@]2(C(=O)OC)CC[C@]1(C(=O)OC)C2 103708167 WETLIIOMITYDOM-UONOGXRCSA-N 252.310 2.085 30 40 CEEB CCOC(=O)/C(C#N)=N/Nc1c([N+](=O)[O-])ccc(C)c1C 4186841 GLEZOPSTMYLJBN-XNTDXEJSSA-N 290.279 2.066 30 40 CEEB Cc1nc(SCC(=O)NC2CC2)c(C#N)c(C)c1C 5172617 NDYZSXDFZKMXNF-UHFFFAOYSA-N 275.377 2.249 30 40 CEEB N#Cc1cccnc1NCCOC(=O)[C@@H]1CC=CCC1 65564817 IEYBDUNRUIWAJQ-GFCCVEGCSA-N 271.320 2.265 30 40 CEEB C=CCN(C(=O)CCc1nc(C(C)(C)C)no1)C1CC1 95459035 PQPLYKQMYYBFPH-UHFFFAOYSA-N 277.368 2.477 30 40 CEEB N#Cc1ccc(NC(=O)CN2CCSC2=O)cc1Cl 9725548 NYBWGEMBHMTLHP-UHFFFAOYSA-N 295.751 2.319 30 40 CEEB CSc1[nH]c(=O)c(C(=O)Nc2ccsc2)cc1C#N 72294986 CPSJUSGCKLSGHV-UHFFFAOYSA-N 291.357 2.282 30 40 CEEB C[C@H](NC(=O)c1ccc(O)c(O)c1)c1cccc(C#N)c1 97050644 KXRGFWZJDVGCGR-JTQLQIEISA-N 282.299 2.460 30 40 CEEB C=CCn1nc(OCc2ccc(C)cc2)c(C#N)c1N 225837217 PLIYKHZCSUNONR-UHFFFAOYSA-N 268.320 2.410 30 40 CEEB CC#CCNC(=O)Nc1cc(F)ccc1-n1cccn1 225506969 YIRYSJIXMZSKTR-UHFFFAOYSA-N 272.283 2.156 30 40 CEEB N#CCCN(CCC#N)C(=O)CNc1cccc(F)c1F 96470230 VZKRFDDSVZYLBH-UHFFFAOYSA-N 292.289 2.033 30 40 CEEB C=CCN1CC[C@H]2[C@H]1CCN2Cc1csc(C)n1 96038554 UXQHISHGUXQOLY-KGLIPLIRSA-N 263.410 2.286 30 40 CEEB C[C@H]1CN(CCCC#N)CCN1C(=O)OC(C)(C)C 96424565 QPCGOBAEFZACGL-LBPRGKRZSA-N 267.373 2.231 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@]2(C(F)(F)F)O[C@@H]2C1 242495305 FZWFBQBKSNYPLY-GMSGAONNSA-N 267.247 2.327 30 40 CEEB Cn1cc(Br)cc1C(=O)N[C@H](C#N)C(C)(C)C 85438744 VNJXZJJGMKNKQO-SNVBAGLBSA-N 298.184 2.456 30 40 CEEB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO 33374171 NFKLPTMMLYYXEQ-ILXRZTDVSA-N 286.436 2.059 30 40 CEEB N/N=C(/Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1 5588840 AMVMHMQCRKGFDC-RGEXLXHISA-N 295.302 2.377 30 40 CEEB NC(=O)c1ccccc1/N=C/c1cccc([N+](=O)[O-])c1 125269 OHVPGJPXVCGBAZ-CXUHLZMHSA-N 269.260 2.444 30 40 CEEB O=C(NCC#Cc1ccccc1)Nn1cnc2ccccc21 32809154 ANGYERJPZPLGCH-UHFFFAOYSA-N 290.326 2.341 30 40 CEEB N#Cc1cccc(CN[C@H]2CCCN(c3ncccn3)C2)c1 42797492 QOXNIXWXDPMYNZ-INIZCTEOSA-N 293.374 2.107 30 40 CEEB C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@H]1CCC(=O)O[C@]21C 4962899 FZYIWDQVFMUXPW-RDPLXQNTSA-N 264.321 2.226 30 40 CEEB Cc1ccc(/C=N/C[C@H](O)COCc2ccco2)o1 4491864 FPSZFSYACZWAMC-AAWHYMEISA-N 263.293 2.178 30 40 CEEB CCCC[C@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 71830482 LNPDBQBKWQTDGR-CYBMUJFWSA-N 289.310 2.308 30 40 CEEB N#Cc1ccc(S(=O)(=O)NCc2cccs2)cc1 7213600 ZMOWNGBSQXGLJN-UHFFFAOYSA-N 278.358 2.098 30 40 CEEB N#Cc1cccnc1NCCc1cn2c(n1)CCCC2 69485954 BXAUSXIQKXVMJT-UHFFFAOYSA-N 267.336 2.141 30 40 CEEB C=C(C)Cn1c(=O)cc(-c2cccc(Cl)c2)[nH]c1=O 96010325 QLSJZFQLIDGIJV-UHFFFAOYSA-N 276.723 2.433 30 40 CEEB O=C(O/N=C/c1ccccn1)c1ccc2c(c1)OCCO2 95115828 RSKOMUNIFZMGSF-LICLKQGHSA-N 284.271 2.044 30 40 CEEB C#CCNc1cc(Br)ccc1NC(C)=O 85275561 SSYSZAQOJAAHOY-UHFFFAOYSA-N 267.126 2.453 30 40 CEEB Cc1ccc(C(N)=O)cc1NCCOc1cccc(C#N)c1 76061802 OQKHNLDEIJCYHL-UHFFFAOYSA-N 295.342 2.457 30 40 CEEB CC1(C)OB(c2ccc(Br)c(O)c2)OC1(C)C 306455342 QJCGTBWDGXQMMY-UHFFFAOYSA-N 298.973 2.454 30 40 CEEB COc1cc(C#N)ccc1CN[C@H](C)[C@@H]1CCCO1 97374265 HFQNEVRBBQEIAT-RISCZKNCSA-N 260.337 2.224 30 40 CEEB C#Cc1cccc(NC(=O)N2CCN(C)[C@@H](C)[C@H]2C)c1 95467045 MKRMPDRSBFTRLS-QWHCGFSZSA-N 271.364 2.224 30 40 CEEB CCN(c1cccnc1)S(=O)(=O)c1cccc(C#N)c1 57874983 UGVJFKCIPVOWKI-UHFFFAOYSA-N 287.344 2.168 30 40 CEEB C=CCCS(=O)(=O)Nc1ccc(O)c(Cl)c1 95990429 SLIKCMUSHNILLI-UHFFFAOYSA-N 261.730 2.363 30 40 CEEB Cc1nn(-c2nc3ccccc3o2)c(O)c1CCC#N 14607914 NGWZPTRVVFLUKK-UHFFFAOYSA-N 268.276 2.484 30 40 CEEB COc1ccc(N[C@@]2(C#N)C(=O)Nc3ccccc32)cc1 201740 WFWPKJLSLGPJSY-MRXNPFEDSA-N 279.299 2.478 30 40 CEEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H](C)Cc1cccs1 101372523 DOSRVIDZYZKBCS-CMPLNLGQSA-N 278.377 2.160 30 40 CEEB C[C@@H](Oc1ccccc1C#N)C(=O)N(C)c1nccs1 40516319 PYCHYOYZHDXFHI-SNVBAGLBSA-N 287.344 2.445 30 40 CEEB O=C(Nc1ccc(Cl)cc1)/C(=C1\CCCN1)[N+](=O)[O-] 101475135 XRGZYCMBILTHMI-KHPPLWFESA-N 281.699 2.150 30 40 CEEB COC(=O)[C@]1(COCc2ccccc2)CCC[C@H]2O[C@@H]21 102942814 DMQXLAPMSKEJED-YCPHGPKFSA-N 276.332 2.314 30 40 CEEB C=CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)C(C)C)cc1 28878008 ODDIWFSWAOLKPF-GFCCVEGCSA-N 289.379 2.384 30 40 CEEB Cc1sc(C(=O)N(C)C2(C#N)CCC2)cc1[N+](=O)[O-] 67683191 MZPVIWIZSBCWQU-UHFFFAOYSA-N 279.321 2.483 30 40 CEEB CC[C@H](C)/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 48506222 APJKSFIGRLJQJY-JTQLQIEISA-N 280.349 2.391 30 40 CEEB N#CCCCS(=O)(=O)N[C@@H]1C[C@H]1C1CCCCC1 96428345 IPIJSXODJZFTKM-QWHCGFSZSA-N 270.398 2.178 30 40 CEEB CN1/C(=C/c2ccco2)C(=O)c2sccc2S1(=O)=O 19894224 MICVDBWHCFVIDZ-VQHVLOKHSA-N 295.341 2.199 30 40 CEEB CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)C[C@@H]2O[C@@H]2C1 34564269 QPZVTKIKJPDWRK-AOOOYVTPSA-N 284.352 2.217 30 40 CEEB CC[C@@H](C)CS(=O)(=O)/N=C(\O)c1cccs1 79029169 XCKQSLNRNDDXNT-MRVPVSSYSA-N 261.368 2.429 30 40 CEEB CC[C@@H](C)[C@H](N/C(O)=N/CCc1ccc(F)cc1)C(=O)O 82107465 HYHKUYDJWJHKSM-MFKMUULPSA-N 296.342 2.371 30 40 CEEB O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 897611 WBEFUVAYFSOUEA-YIXHJXPBSA-N 286.239 2.125 30 40 CEEB endogenous,in-man Cc1cnn(CC2CN(Cc3ccc(C#N)cc3)C2)c1 1849455437 AWJVPNWSUOGJPO-UHFFFAOYSA-N 266.348 2.195 30 40 CEEB N#Cc1ccc(N2CC[C@@H](c3ccccn3)C2)nc1 798416346 ODPAKOHMJKQCHW-CYBMUJFWSA-N 250.305 2.342 30 40 CEEB N/N=C/c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 225536 VTDWQUAQUCPPIM-CXUHLZMHSA-N 294.763 2.465 30 40 CEEB Cc1ccc2nc(C)c(C(=O)N(CC#N)CC#N)cc2c1 60332079 PDJNFHQXPJBHJT-UHFFFAOYSA-N 278.315 2.341 30 40 CEEB CNC(=S)N/N=C(C)\C=N\Nc1cccc(Cl)c1 104191942 RLEKRCVUQIDIIF-GOBHWCIESA-N 283.788 2.208 30 40 CEEB CSC(/N=C\N(C)C)=N/N=C\c1ccc2c(c1)OCO2 104245004 MZZDNCNLUGOOQP-CPQHWVTLSA-N 292.364 2.058 30 40 CEEB C[C@H]1[C@H]2CCC[C@@H](/C2=N/NC(N)=S)[C@@]2(O)CCCC[C@H]12 100644074 DVQKHKQWMFXJLD-IDAHSFCMSA-N 295.452 2.163 30 40 CEEB N#Cc1ccc(CNCc2ccc(-n3ccnc3)nc2)cc1 58216755 ONWKKYINZMSWAB-UHFFFAOYSA-N 289.342 2.429 30 40 CEEB C=CCNC(=O)COC(=O)c1cc(C)nc2ccccc12 3376560 JOCLMPOGBUDDOS-UHFFFAOYSA-N 284.315 2.002 30 40 CEEB CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 22055228 KSMBAOCZDHBYCQ-UHFFFAOYSA-N 256.183 2.105 30 40 CEEB in-vitro CC(C)CC(=O)[C@@H](C#N)C(=O)NC1CCCCC1 48541002 VSEBCINCHSISPG-GFCCVEGCSA-N 250.342 2.190 30 40 CEEB CNc1sc(C(=O)c2ccc(OC)cc2)c(N)c1C#N 4721338 HCHQIIAZLIVMDD-UHFFFAOYSA-N 287.344 2.483 30 40 CEEB O=S1(=O)CC[C@@H](/N=C/c2c(F)cccc2Cl)C1 6881558 QVNPEQIGYICFJJ-RWNYKPJXSA-N 275.732 2.085 30 40 CEEB COc1ccc(C)cc1-n1nnnc1SCCCC#N 4997746 YXPSVQLGQKEXIO-UHFFFAOYSA-N 289.364 2.375 30 40 CEEB CC(C)[C@H](Nc1ccc(C#N)cn1)c1nnc2n1CCC2 89801901 QDIDROAUFDCKDH-AWEZNQCLSA-N 282.351 2.300 30 40 CEEB Cc1ccc(OCC(=O)N(CCC#N)CCC#N)c(C)c1 49890057 AONHBVFDHDTYPI-UHFFFAOYSA-N 285.347 2.338 30 40 CEEB C=CCNC(=O)c1snnc1-c1cccs1 225786902 PSZBYBWCVHJKAM-UHFFFAOYSA-N 251.336 2.182 30 40 CEEB CCOc1cc(/C=N/C2=N\CCCCCN2)ccc1O 226820214 CRLALOYDABPXFR-WOJGMQOQSA-N 275.352 2.339 30 40 CEEB CC[C@@H](/C(=N/O)c1ccc(Cl)cc1)S(C)(=O)=O 96524561 LXBHQFPPOCIZTH-GYXQTMOZSA-N 275.757 2.342 30 40 CEEB COc1cccc(CCCN=C(N(C)C)N(C)C)c1 252492326 MJAGVTDFSYEIPW-UHFFFAOYSA-N 263.385 2.107 30 40 CEEB C=C(Br)CSC(=S)N1CCOCC1 159514 BWIVCNDFAKIOBU-UHFFFAOYSA-N 282.228 2.245 30 40 CEEB C=CCNc1nnc(SCC(=O)c2ccc[nH]2)s1 16050200 DZWAGVUNRLMPFH-UHFFFAOYSA-N 280.378 2.439 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100184502 WDDAADQWTOOAQF-GNIGRLLJSA-N 290.322 2.116 30 40 CEEB CC(C)(C)OC(=O)N1[C@@H](CCC=O)COC1(C)C 34565266 JTTLVKBYFKMWOI-JTQLQIEISA-N 257.330 2.338 30 40 CEEB CC(C)n1nccc1NS(=O)(=O)c1ccc(C#N)cc1 19512902 UZCBYJWGUYKCLE-UHFFFAOYSA-N 290.348 2.136 30 40 CEEB CCOC(=O)/C=C1\NC(C)(C)C[C@@]12C=CC(=O)C(C)=C2 15240568 WEQCTMNMRGRRAW-RQPMMQJISA-N 275.348 2.277 30 40 CEEB C=C(C(=O)OC)[C@H](CO)C/C=C(\C)C[C@H]1C[C@H](C)C(=O)O1 2332243432 XPTUTYQKJWGDQJ-XEZPNFQXSA-N 296.363 2.002 30 40 CEEB COC(=O)c1ccc(/C=[N+](\[O-])[C@@]2(C)CCCCC2=O)cc1 2193641 ICUPXUXWDCITHW-FDIDWWNZSA-N 289.331 2.304 30 40 CEEB COC(=O)CCN(Cc1ccc(C#N)cc1)C(C)C 58397137 XKIAWBBDNXOGTG-UHFFFAOYSA-N 260.337 2.332 30 40 CEEB Cc1cc(C)n2nc(Sc3ccc(C#N)cn3)nc2n1 58621122 JFDOMVMZJXEYGU-UHFFFAOYSA-N 282.332 2.159 30 40 CEEB N#CCN[C@@H](C(=O)Nc1ccccc1)c1ccccc1 49067919 HQNGPJLFAHIZCZ-OAHLLOKOSA-N 265.316 2.480 30 40 CEEB C=CCNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1 5020153 WFDIMLDAQZNTTP-LICLKQGHSA-N 290.392 2.019 30 40 CEEB CN(Cc1nnc2ccccn12)c1ncc(C#N)cc1Cl 71904167 JODWSAPYSYDDLJ-UHFFFAOYSA-N 298.737 2.286 30 40 CEEB N#Cc1nccnc1NC[C@H]1COC2(CCCCCC2)O1 95990689 WNKAHSZQAYAJQB-LBPRGKRZSA-N 288.351 2.226 30 40 CEEB N#Cc1nn(CCO[C@@H]2CCCCO2)c2ccccc12 225639855 KSPGPYGUPSOALT-OAHLLOKOSA-N 271.320 2.451 30 40 CEEB Cc1ccc(N2CC(O)(c3ccc(F)cc3)C2)nc1C#N 192785810 VRCPYJRBQIOWSR-UHFFFAOYSA-N 283.306 2.109 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@](Br)([C@H]1[C@@H]35)[C@@H]24 245231320 BJSOAUZECWKNAA-WCNLKULNSA-N 254.127 2.112 30 40 CEEB Cc1cccc(CCNC(=O)C#Cc2ccccc2)n1 390834485 ZPESJFGCSZINHX-UHFFFAOYSA-N 264.328 2.100 30 40 CEEB C[C@@H](CC#N)N1CCN(C(=O)/C=C/c2cccs2)CC1 53609536 URCHRIAEZAQDIN-IHVVCDCBSA-N 289.404 2.208 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COCc1cccs1 40459244 SUFBXBJHLFKZCD-CYBMUJFWSA-N 267.394 2.300 30 40 CEEB O=S(=O)(O[C@@H]1CCCN2CCCC[C@@H]12)c1ccccc1 17467227 CLNVSYGPHYJLMZ-LSDHHAIUSA-N 295.404 2.409 30 40 CEEB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1O 5475175 LQCIXDPAXIOUGX-AWEZNQCLSA-N 290.319 2.008 30 40 CEEB CCS(=O)(=O)c1ccc(O)c(/N=C/c2ccc[nH]2)c1 3240094 PFWNURXJSHBQBY-OQLLNIDSSA-N 278.333 2.265 30 40 CEEB C[C@H]1CN(CCC(=O)Nc2sccc2C#N)C[C@@H](C)O1 12598732 XALDICHJXWUMTD-PHIMTYICSA-N 293.392 2.058 30 40 CEEB COC(=O)c1ccc(NC(=S)N(C)CCC#N)cc1 4217838 CKOFAVQXTUINTD-UHFFFAOYSA-N 277.349 2.015 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1cccs1 4522301 CQARELFAGHEVEF-NTEUORMPSA-N 295.389 2.033 30 40 CEEB CCNC(=S)N/N=C/c1cccc(OC)c1OC(C)C 7008263 INECOUSHSQALFY-CXUHLZMHSA-N 295.408 2.300 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1ccc2c(c1)OCO2 42296078 XGXJOLXNXVUAHS-SNVBAGLBSA-N 260.293 2.037 30 40 CEEB CN(Cc1ccccc1)C[C@@H](C#N)[C@@H](O)c1ccccn1 106163401 WTHWFIFQVKTAEV-NVXWUHKLSA-N 281.359 2.387 30 40 CEEB CCOC(=O)[C@H](C(C)=O)[C@@H](c1ccccc1)C(C#N)C#N 3087972 DWGAYAWCMRJTPV-CABCVRRESA-N 284.315 2.202 30 40 CEEB COc1ccc(CC(=O)NCC#Cc2ccccc2)cc1 12735268 KLRLAYLJQLZRBU-UHFFFAOYSA-N 279.339 2.406 30 40 CEEB C[C@@H](Cn1cccn1)NCc1cn2ccccc2c1C#N 69413726 VDDLCLGEOVLYNP-ZDUSSCGKSA-N 279.347 2.186 30 40 CEEB CCc1nc(CC)n(C[C@@H](O)c2ccc(C#N)cc2)n1 92198035 NLQMQIGEIHOKIV-CYBMUJFWSA-N 270.336 2.008 30 40 CEEB CCOCCCOS(=O)(=O)c1ccc(C)cc1 38534335 FWZMCDKVYBQRTP-UHFFFAOYSA-N 258.339 2.127 30 40 CEEB C=CCn1nc(-c2cccs2)cc(C(=O)OCC)c1=O 225964132 ALSCTJGBRUSVTD-UHFFFAOYSA-N 290.344 2.335 30 40 CEEB N#C[C@H]1CCC[C@H](Nc2ccc(CNC(N)=O)cc2)C1 194545869 NRFWIQGZXSAXTC-JSGCOSHPSA-N 272.352 2.349 30 40 CEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(CC1CC1)C2 96056927 QGMKTRYGJBEFCK-CVEARBPZSA-N 265.397 2.470 30 40 CEEB COc1ccc(OC)c([C@H](O)CNc2cc(C#N)ccn2)c1 283527187 KTGNUTLRRKYOCU-CQSZACIVSA-N 299.330 2.116 30 40 CEEB CCN(CC)C(=O)Cn1ccc2ccc(C#N)cc21 382793 COZVCGNWSFJUSP-UHFFFAOYSA-N 255.321 2.381 30 40 CEEB CC1(C)OB(c2cc(CO)c(Cl)cc2F)OC1(C)C 1776010755 YCGODVYHVJNPBA-UHFFFAOYSA-N 286.539 2.271 30 40 CEEB Cc1ccc(C(=O)NCCNc2ccc(C#N)cn2)cc1F 24215100 BPVOVPYMUMXSDF-UHFFFAOYSA-N 298.321 2.243 30 40 CEEB N#Cc1ccc(OCC(=O)NCc2ccc(F)cc2)cc1 3613520 SUHJOIFZHVRGQM-UHFFFAOYSA-N 284.290 2.393 30 40 CEEB CCCCn1c(SCC(=O)NCCC#N)nc(C)c1C 29627170 ZRBDERXQQVVUDM-UHFFFAOYSA-N 294.424 2.422 30 40 CEEB Cc1ccccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O 562699 IOIYACLMUPCMDF-UHFFFAOYSA-N 295.342 2.284 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@H](C)C(C)(C)C 105884241 JMSRYBDPVXSGFC-DOMZBBRYSA-N 267.417 2.407 30 40 CEEB CCO/C=N\c1c(NC(N)=O)cnn1Cc1ccccc1 104266427 BYCKUFKZDVTPPR-YBEGLDIGSA-N 287.323 2.118 30 40 CEEB Cc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)s1 3535155 RMQZMFVFFMFGCO-AWEZNQCLSA-N 294.376 2.268 30 40 CEEB C=CCN1CCC(NC(=O)NC[C@]2(C)CCCS2)CC1 96467135 AIOVVHVJJWADHY-HNNXBMFYSA-N 297.468 2.222 30 40 CEEB C[C@@H]1CCN(c2ccc(Cl)cc2C#N)C[C@@H]1O 92977999 GZNQGGWSQWLGRE-RNCFNFMXSA-N 250.729 2.419 30 40 CEEB CCN(C[C@@H](C)C#N)c1nc2ccccn2c1[N+](=O)[O-] 75105823 IXMKZRSOVBQITD-JTQLQIEISA-N 273.296 2.228 30 40 CEEB C=CCn1c(=S)sc2c(=O)n(CC(=C)OC)cnc21 97105231 DDXFSEQNQUQREP-UHFFFAOYSA-N 295.389 2.335 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C#N)COC 218350554 KWKMDLBBDJXKES-ZNMIVQPWSA-N 293.388 2.052 30 40 CEEB C=C[C@@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C 34396076 YBJCITSLLADAFM-ZJUUUORDSA-N 255.314 2.114 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N[C@@H](CC(C)C)c1ccccn1 95439813 KDYQPFIZAVMJPW-JSGCOSHPSA-N 295.408 2.390 30 40 CEEB N#CC1(NS(=O)(=O)c2cccc3ccccc23)CC1 89873262 NYKVAFHSZQGRRO-UHFFFAOYSA-N 272.329 2.174 30 40 CEEB CCn1nc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1 1535641150 QDJIEKJRIBNTNM-UHFFFAOYSA-N 290.094 2.221 30 40 CEEB CC(C)[C@@H](C=O)C(O)(C(F)(F)F)C(F)(F)F 5733137 OJZOHRDXAXKWNF-RXMQYKEDSA-N 252.154 2.313 30 40 CEEB C(=N\N1CCN(Cc2ccccc2)CC1)\c1cccnc1 13633099 BVUDSACVRDVVNU-RGEXLXHISA-N 280.375 2.233 30 40 CEEB CC(=O)Nc1ccc(C#CC2(O)CCCCC2)cn1 19022681 RAXBBDDWDHBKND-UHFFFAOYSA-N 258.321 2.087 30 40 CEEB C=CCNCc1cc(Br)c(O)c(OC)c1 19875730 JEQMORVKFGQRCP-UHFFFAOYSA-N 272.142 2.439 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O 15188456 GIAHABIRNMVEKT-JLUCKKNBSA-N 278.311 2.260 30 40 CEEB C/N=C(\N)SCc1cc(Cl)cc2c1OCOC2 7666253 NYQLRAZUXQBLRN-UHFFFAOYSA-N 272.757 2.384 30 40 CEEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(=O)[nH]c1 45404066 KVVIACBYJGZCDV-UHFFFAOYSA-N 295.342 2.299 30 40 CEEB CN(Cc1ccc2c(c1)OCCO2)c1ccc(C#N)cn1 13002377 GAOOKMKSBYSOBI-UHFFFAOYSA-N 281.315 2.361 30 40 CEEB COc1ccc(CN2C(=O)/C(=N\O)c3ccccc32)cc1 6009015 JTVUDAIRWYUNAG-ICFOKQHNSA-N 282.299 2.420 30 40 CEEB CCC[C@@H](C#N)NC(=O)Cc1csc(CC)n1 69518446 NRUHMHZOAQFYPZ-VIFPVBQESA-N 251.355 2.056 30 40 CEEB CCN(CC)C(=S)SCC(=O)N[C@@](C)(C#N)C1CC1 5988476 OEWFOQNEHLQCMF-ZDUSSCGKSA-N 299.465 2.155 30 40 CEEB C[C@@H](O/N=C(/N)c1cccs1)C(=O)Nc1ccccc1 67769008 WRRPUOSWNGOPIY-SNVBAGLBSA-N 289.360 2.412 30 40 CEEB Cc1cc(C)c(C#N)c(NCc2c(C)cc(C)[nH]c2=O)n1 78596311 QBGNFDNUXIRXEA-UHFFFAOYSA-N 282.347 2.487 30 40 CEEB COc1cc(N2CCCC2)c(OC)cc1C=NO 409098773 PGPRDAITVFQJLB-UHFFFAOYSA-N 250.298 2.112 30 40 CEEB CCOC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217997876 YKBYYKVGYXJXMP-STQMWFEESA-N 299.779 2.432 30 40 CEEB CCOS(=O)(=O)c1ccccc1Br 84847598 QUZFLGXJHUNSEH-UHFFFAOYSA-N 265.128 2.174 30 40 CEEB C=CCN1C(=O)CCC[C@@]12CCCN(CC1CC1)C2 96050023 XLKHNNLYMGDMKD-INIZCTEOSA-N 262.397 2.430 30 40 CEEB C=CCN1CCC2(CCN(Cc3ccoc3)CC2)C1=O 96046812 RHUZCALAZGMOIE-UHFFFAOYSA-N 274.364 2.280 30 40 CEEB N#CCN(CC#N)c1ccc(Br)c(F)c1 95915900 VWHUYDIAIQWEFX-UHFFFAOYSA-N 268.089 2.442 30 40 CEEB N#Cc1ccc(CN[C@H](CC(N)=O)C2CCCCC2)cc1 97037637 RNANWXJEMKLBMB-MRXNPFEDSA-N 285.391 2.472 30 40 CEEB Cc1nnc(N/N=C/c2ccc(N(C)C)cc2)s1 4476357 YVKLNBLKZOQORS-MDWZMJQESA-N 261.354 2.359 30 40 CEEB N#Cc1cc(N2CCC[C@H](CO)C2)nc2ccccc12 68771445 NBLGYCPHFYNKSP-LBPRGKRZSA-N 267.332 2.315 30 40 CEEB O=C1N[C@@H](c2ccccc2F)C(C(=O)c2ccco2)=C1O 4901641 SOLISFVLDGSKFO-LBPRGKRZSA-N 287.246 2.285 30 40 CEEB CN1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1 4980208 AGVHTMYRJYYWRH-UHFFFAOYSA-N 286.310 2.104 30 40 CEEB C=C(C)CN1C(=O)C[C@H](Cc2ccc(F)cc2)C1=O 101488610 UQNTUPJNPCVKMQ-LBPRGKRZSA-N 261.296 2.319 30 40 CEEB COc1ccc(NC(=O)[C@@H](C#N)Cc2ccncc2)cc1 419752 BCJOQBOPPPIEEK-CYBMUJFWSA-N 281.315 2.411 30 40 CEEB BrC1(Br)[C@@H]2C[C@H]3O[C@@H]3C[C@H]21 101049258 JJZBBEBDBASNJD-KVTDHHQDSA-N 267.948 2.280 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2c(F)cccc2F)C(=O)O1 23624932 JFJNWFQSXLCLTQ-GJBLVYBDSA-N 292.237 2.193 30 40 CEEB Cc1ccc(-c2nc(Cn3cnc(C#N)n3)co2)c(C)c1 25607453 XCSLYKZJRFDHAA-UHFFFAOYSA-N 279.303 2.470 30 40 CEEB C=CCN(CC=C)C(=O)c1cn(Cc2ccccc2C)nn1 12459725 UNVUSSSBAKIHEN-UHFFFAOYSA-N 296.374 2.449 30 40 CEEB CN(C)/C=N/C(=O)c1ncc(C(F)(F)F)cc1Cl 5197752 GTUVKKOPQGAKDS-FZSIALSZSA-N 279.649 2.484 30 40 CEEB COC(=O)c1cn(CCC#N)nc1-c1ccc(OC)cc1 4516902 IEDXRNFFQMCYCV-UHFFFAOYSA-N 285.303 2.259 30 40 CEEB CN1CCN(/N=C2\CCc3c(Cl)cccc32)CC1 96298091 OFMFOXRBJHOHFC-JQIJEIRASA-N 263.772 2.238 30 40 CEEB CC[C@H]1CCCCN1CCNc1nccnc1C#N 71904592 FAWAPQBAPQJUOY-LBPRGKRZSA-N 259.357 2.025 30 40 CEEB CN(C)c1cccc(COC(=O)c2cc(C#N)cn2C)c1 89754990 RCGIHZFPWFHKIE-UHFFFAOYSA-N 283.331 2.320 30 40 CEEB CN(CCOCc1ccccc1)C(=O)c1ccc(C#N)cn1 89346337 LHUPMNLHFCJEET-UHFFFAOYSA-N 295.342 2.242 30 40 CEEB C#CCNC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@@H]1C 79112105 UFZQCSMMCUVROU-RDJZCZTQSA-N 299.418 2.172 30 40 CEEB C[C@@H](Sc1cccc(C#N)c1)C(=O)NC[C@H]1CCCO1 96467354 DYAWKTBGHBKRTF-DGCLKSJQSA-N 290.388 2.334 30 40 CEEB CCCCCCCCCn1cnc2c1c(=O)[nH]c(=O)n2C 97950430 LPVCYRUXIIFRNY-UHFFFAOYSA-N 292.383 2.174 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)CCC(F)(F)F 660069000 UXMNPPYORSICTG-AOOOYVTPSA-N 283.315 2.452 30 40 CEEB CCCCNC(=S)N/N=C(\C)c1ccc2c(c1)OCO2 5119841 YZCUDUGYWPMNFJ-MHWRWJLKSA-N 293.392 2.404 30 40 CEEB CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc[nH]1 89361036 ALHJLQJITFKGNR-UHFFFAOYSA-N 253.305 2.087 30 40 CEEB O=C(NC(=O)c1ccccc1)O[C@@H]1CCC[C@@H]1S 4706535 DJHXJAOLUCERPV-MNOVXSKESA-N 265.334 2.404 30 40 CEEB Cc1ccc(/C=N/NC(=S)NCc2ccco2)o1 7786921 OIQSGLUULREFGH-RIYZIHGNSA-N 263.322 2.179 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1ccsc1)CCO2 107720731 LXWBYPBKEUZSCX-MGPQQGTHSA-N 293.388 2.323 30 40 CEEB Cc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccc(Cl)c1 102004534 UIXVXFQBMDQIKO-UHFFFAOYSA-N 284.710 2.037 30 40 CEEB Cc1ccc(/C=N/NS(=O)(=O)c2ccccc2)s1 3575034 ZMTRAVZHAXXCAP-UKTHLTGXSA-N 280.374 2.369 30 40 CEEB CCCCS[C@H](C)C(=O)NC1(C#N)CCOCC1 96406412 JQFPKEKCXJXAQJ-LLVKDONJSA-N 270.398 2.097 30 40 CEEB C[C@H]1CN(CCCOc2ccc(C#N)cc2)C[C@@H]1N(C)C 95427769 REIIAJVNNCQOSF-YOEHRIQHSA-N 287.407 2.209 30 40 CEEB Cc1cccnc1N(C)C(=O)c1cc(C#N)oc1C 225531583 JDIPPBOUDBHQDE-UHFFFAOYSA-N 255.277 2.440 30 40 CEEB Cc1ccc(/C=N\Nc2cn[nH]c(=O)c2Cl)cc1 95663266 MVSNMQXIQQNOLO-NSIKDUERSA-N 262.700 2.178 30 40 CEEB C=CCc1cc(CN2CCOC[C@@H]2C)cc(OC)c1O 96489978 QADGWXTZXQVRFU-LBPRGKRZSA-N 277.364 2.350 30 40 CEEB CO[C@@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1 96158776 WUIHMGFLLWGIAT-INIZCTEOSA-N 286.375 2.328 30 40 CEEB NS(=O)(=O)c1ccc(/N=C/c2ccccc2F)cc1 249769 GSNIYKNWDZLUIY-CXUHLZMHSA-N 278.308 2.224 30 40 CEEB N#Cc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 12750943 KKQRGGNJSBUUPL-UHFFFAOYSA-N 297.358 2.145 30 40 CEEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccs1 169690726 BFTJIJKYVJDYKV-MNPVKDIXSA-N 286.356 2.279 30 40 CEEB CC(C)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 9500167 DZNVZLMIPNOPHA-UHFFFAOYSA-N 271.364 2.161 30 40 CEEB N#Cc1c(NC(=O)C2=COCCO2)sc2c1CCCC2 4275427 IHMCDLSXYQNZAO-UHFFFAOYSA-N 290.344 2.325 30 40 CEEB CNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N 541038 ZUADSWDSCDRFGN-UHFFFAOYSA-N 259.265 2.272 30 40 CEEB COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1 552563 QBZKKBNWRSLLRY-UHFFFAOYSA-N 274.320 2.421 30 40 CEEB C=C[C@H](C)NC(=O)NC[C@@](C)(O)c1ccccc1Cl 95943324 ASZTUWHUINMPSJ-IINYFYTJSA-N 282.771 2.421 30 40 CEEB OC1=Nc2ccc(F)cc2/C1=N/Nc1cnccn1 44655083 KKQDGIVGJUVFOG-UHFFFAOYSA-N 257.228 2.034 30 40 CEEB C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCSCC1 71827043 VUHRBZYROOJHOA-LBPRGKRZSA-N 290.388 2.291 30 40 CEEB CCCCCCCCCCOC(=O)C[C@H]1NCCNC1=O 97940418 BWTLUCLWSUFUIC-CQSZACIVSA-N 298.427 2.148 30 40 CEEB in-vitro C[C@@H](Oc1cccc(OCc2ccccc2C#N)c1)C(N)=O 89369134 MOLZEEFCNVYHHJ-GFCCVEGCSA-N 296.326 2.390 30 40 CEEB CC(C)=NN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 575419994 CJLIWVMFQQSJDS-CQSZACIVSA-N 280.393 2.072 30 40 CEEB CN(Cc1ccc(C#N)cc1)[C@@H](C(N)=O)c1ccccc1 46529093 WLKZBYPOXBOKAO-MRXNPFEDSA-N 279.343 2.217 30 40 CEEB Cc1ccc(S(=O)(=O)OCCOCC(F)(F)F)cc1 113972045 GKLLKHLKBHAIQJ-UHFFFAOYSA-N 298.282 2.279 30 40 CEEB C#CC(CC)(CC)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 13320910 YBUUGWVKKIRGCR-VOAKCMCISA-N 277.364 2.042 30 40 CEEB Cn1nnnc1S/C=C\C(=O)c1ccc(Cl)cc1 16363621 ODWBGXZRGWDZAL-SREVYHEPSA-N 280.740 2.352 30 40 CEEB CCOC(=O)C/C(C)=N/Nc1ccccc1[N+](=O)[O-] 16682236 WHWDWNPBZQTNHY-UKTHLTGXSA-N 265.269 2.336 30 40 CEEB O=C(O)/C(Br)=C/C(=O)c1ccccc1 1712236 QEBVLSYVLCYHMZ-VURMDHGXSA-N 255.067 2.233 30 40 CEEB C=CCCn1ccn(-c2ccc(C)cc2C)c(=O)c1=O 2086954113 XGGBUSLICSJIFR-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)CC#N)C2 100722953 SDQDSZGBWUYDAM-ZENOOKHLSA-N 279.404 2.344 30 40 CEEB C[C@@H]1CCCC/C1=N/NS(=O)(=O)c1ccc(N)cc1 104326809 WSISFJVWSMTWPZ-QMLLPTRZSA-N 281.381 2.113 30 40 CEEB Cc1oc(NC(=O)CN2CCCCC2)c(C#N)c1C 11725778 ZBJBPZATLSDQDP-UHFFFAOYSA-N 261.325 2.193 30 40 CEEB C[C@@H]1CCCCN1C(=O)CN(C)Cc1cccc(C#N)c1 46856577 BXMPVHPHDJLTBS-CQSZACIVSA-N 285.391 2.391 30 40 CEEB C/C(=N/n1c(C)nnc1C)c1cccc([N+](=O)[O-])c1 100061819 CBTPQQNXJVGGIA-NVNXTCNLSA-N 259.269 2.075 30 40 CEEB O=C1/C(=C/c2cccs2)NS(=O)(=O)c2ccccc21 9421830 KESOFPZGISYIOQ-FLIBITNWSA-N 291.353 2.264 30 40 CEEB Cc1cc(F)cc(/C(O)=N/S(=O)(=O)c2ccccn2)c1 97010614 OEAWAWXZUHLJEP-UHFFFAOYSA-N 294.307 2.223 30 40 CEEB C/C(=C\C(=O)c1cccnc1)NCc1cccnc1 32100671 KZTTWDCEQVKBMZ-XYOKQWHBSA-N 253.305 2.353 30 40 CEEB CCC(CC)(CCC#N)CNC[C@@H]1CCS(=O)(=O)C1 32516011 GZRJQBJPNYDXHT-ZDUSSCGKSA-N 286.441 2.121 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)CCc3ccoc3)C2)cc1 184332222 BTWSGMWCUKKVMC-UHFFFAOYSA-N 296.326 2.374 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccc(F)c1 72241960 ZVUZDCVKDPOTRI-DZGCQCFKSA-N 290.338 2.037 30 40 CEEB C=C(Br)COc1nn(C)c2ccc(N)cc12 225771029 KUXQIWVIWJUSNM-UHFFFAOYSA-N 282.141 2.443 30 40 CEEB O=C(/C=C/c1csnn1)c1ccc2c(c1)OCO2 32925458 ANHXLDVENNPLHU-NSCUHMNNSA-N 260.274 2.163 30 40 CEEB C=CCN(CC=C)C(=O)c1ccccc1OC(C)=O 30088 LXRBUQIADQPQMV-UHFFFAOYSA-N 259.305 2.426 30 40 CEEB COc1ccccc1N/C=C1/C(=O)C=C(C)OC1=O 102026511 POYACHVVRYKMMO-NTMALXAHSA-N 259.261 2.021 30 40 CEEB O=S1(=O)N=C(NN=C2CCCCC2)c2ccccc21 4534886 JZEABALWGREARD-UHFFFAOYSA-N 277.349 2.045 30 40 CEEB C#CCOc1ccc(C(=O)NCc2cccc(CO)c2)cc1 96436365 UVFRIANXZNBYQM-UHFFFAOYSA-N 295.338 2.121 30 40 CEEB CC#CCN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 71921894 NQTMYUHEFZEMLY-CQSZACIVSA-N 276.723 2.130 30 40 CEEB C[C@@H](CCc1cccc(F)c1)N1CCN(CC#N)CC1 97084356 LDMVAPQOKYSEJI-AWEZNQCLSA-N 275.371 2.288 30 40 CEEB CC(C)(O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])c(C#N)c1 97145357 DUWBEADWDYENLO-ZDUSSCGKSA-N 275.308 2.206 30 40 CEEB COC[C@@](C)(C#N)NC(=O)c1scnc1C1CCCC1 97115693 ZZGBJPZLAVAZBZ-CQSZACIVSA-N 293.392 2.459 30 40 CEEB N#Cc1cccc(CN2CCN(c3nccs3)CC2)c1 19505927 DLMXRVWPGDXZLS-UHFFFAOYSA-N 284.388 2.337 30 40 CEEB Cn1cccc1/C=N/OCc1cccc([N+](=O)[O-])c1 408588000 AWMJGVCSRCCJIK-NTEUORMPSA-N 259.265 2.484 30 40 CEEB C/N=C1/S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1C 408855056 CWISIBVEMAJXIF-WMWUNQATSA-N 277.305 2.127 30 40 CEEB N#Cc1nccnc1NCCCSc1nccs1 79309123 DMPPXRNFQDFQLJ-UHFFFAOYSA-N 277.378 2.399 30 40 CEEB COc1cccc2c1OC[C@@H](Nc1ccc(C#N)nc1)C2 195535299 LMOIQUJPTUIHGV-AWEZNQCLSA-N 281.315 2.377 30 40 CEEB N#Cc1nn(-c2ccccc2F)nc1N1CCCCC1 256046842 IJSVAFKNMSDENB-UHFFFAOYSA-N 271.299 2.268 30 40 CEEB O=S(=O)(O[C@H]1CCCN2CCCC[C@H]12)c1ccccc1 5774800 CLNVSYGPHYJLMZ-CABCVRRESA-N 295.404 2.409 30 40 CEEB C=CCNC(=S)N/N=C(\c1ccccn1)C(C)C 17128161 QOSDBRKNDNXCIQ-VBKFSLOCSA-N 262.382 2.092 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 101506889 KBGYUCWTJCFZRI-KBPBESRZSA-N 268.316 2.233 30 40 CEEB C[C@H]1CN(c2c(C#N)cnc3ccccc23)CCO1 36913158 VXYHDPXIEUQZRU-NSHDSACASA-N 253.305 2.332 30 40 CEEB N#Cc1ncccc1OCc1ccccc1[N+](=O)[O-] 390834392 XUJVHKUUYHFNFG-UHFFFAOYSA-N 255.233 2.440 30 40 CEEB O=C1CSCC2=C1C(=O)C[C@H]1c3ccccc3CCN21 141853 ZBLAEIAEYYRZCO-LBPRGKRZSA-N 285.368 2.129 30 40 CEEB CC[C@@](C)(C#N)NC(=O)Cc1ccc(OC)c(OC)c1 40358294 GGZOQPAITJLECI-HNNXBMFYSA-N 276.336 2.055 30 40 CEEB CCCCCCCNCc1cnc(N2CCOCC2)nc1 103596628 NXTZEKMXHGKIGC-UHFFFAOYSA-N 292.427 2.373 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)c1cccc(OCC=C(C)C)c1 102708210 GLGAXYJLDCHHNY-CQSZACIVSA-N 286.331 2.100 30 40 CEEB Cn1cnnc1S[C@H]1CCCCCC/C1=N/O 100938995 RDMYJQHCNHFFNM-ADVUTCEVSA-N 254.359 2.460 30 40 CEEB CCC[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 4567297 ADRLPVMPPUQSNY-SZUMLMDFSA-N 251.311 2.001 30 40 CEEB CCCN(CC#N)C/C(O)=N/[C@@](C)(C#N)C(C)C 82067956 IPKYVNMQRKVAJR-ZDUSSCGKSA-N 250.346 2.117 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N[C@H](C1CCCC1)C(F)(F)F 96010004 BLBRBVNXMHOGLQ-NXEZZACHSA-N 298.330 2.329 30 40 CEEB C=C[C@H](C)NC(=O)NC[C@](C)(O)c1ccccc1Cl 95943322 ASZTUWHUINMPSJ-HZMBPMFUSA-N 282.771 2.421 30 40 CEEB O=C(N=C1N[C@@H]2CCCC[C@H]2N1)c1ccc(Cl)cc1 49686731 CHDLHSMSKMLNKX-VXGBXAGGSA-N 277.755 2.340 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1ccccc1C 225876006 OKQVFTRZPYGBHJ-UHFFFAOYSA-N 285.347 2.324 30 40 CEEB N#CCCn1cnc2c(F)cc(Br)cc2c1=O 88504269 NXDGYSLULAZVMH-UHFFFAOYSA-N 296.099 2.212 30 40 CEEB N#Cc1ccnc(NCCOc2ccc3c(c2)OCO3)c1 330031615 BDQICUDAZVQJRM-UHFFFAOYSA-N 283.287 2.173 30 40 CEEB O=C(NCC#Cc1ccccn1)c1cc(F)c(F)cc1F 95450235 XNUNPTWRJFZWPI-UHFFFAOYSA-N 290.244 2.280 30 40 CEEB O=C1CSC(=S)N1/N=C/[C@H]1C[C@H]2C=C[C@H]1C2 230095232 DMRGQKLCYLPNCV-ILWFRCBISA-N 252.364 2.045 30 40 CEEB C[C@@H](Sc1nccn1C)C(=O)Nc1ccccc1C#N 6369886 AMICXIATOFQHCI-SNVBAGLBSA-N 286.360 2.411 30 40 CEEB COC(=O)/C=C1/OC(c2ccc(OC)cc2)=C(Cl)C1=O 17260401 SLDQNGPWFHMXHZ-JXMROGBWSA-N 294.690 2.259 30 40 CEEB C#Cc1cccc(N[C@H](C)C(=O)Nc2cc(C)no2)c1 30010375 NUCTZGRZOFIIOF-LLVKDONJSA-N 269.304 2.403 30 40 CEEB O=C1C=C([C@H](O)c2ccccc2O)C(=O)c2ccccc21 1688844 VWQYYRWOWKXJRJ-QGZVFWFLSA-N 280.279 2.431 30 40 CEEB N#Cc1ccc(C(=O)NC[C@H](O)c2ccccc2)cc1 35108711 RHIHHABACXVCRS-HNNXBMFYSA-N 266.300 2.022 30 40 CEEB COC(=O)c1cn(CCC#N)nc1-c1cccs1 4516884 KABHLNGATLRLBS-UHFFFAOYSA-N 261.306 2.312 30 40 CEEB CSC1=N[C@@H](c2ccc([N+](=O)[O-])o2)C(C(C)=O)=C(C)N1 6272792 GITJNQYLORELSX-NSHDSACASA-N 295.320 2.414 30 40 CEEB N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1ccco1 6576164 LIOOSEALZVCYQJ-RERGGYADSA-N 256.261 2.244 30 40 CEEB CC(=O)N[C@@H](C(=O)Nc1ccc(C#N)cc1)C1CCCC1 12735465 LLCLSRRRBDQJNS-OAHLLOKOSA-N 285.347 2.192 30 40 CEEB COc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1 20215499 KXUULXHHHXYWGJ-UHFFFAOYSA-N 273.332 2.156 30 40 CEEB CC[C@@H](C)[C@H](N/C(O)=N/Cc1ccc(C)cc1)C(=O)O 82066684 CWARUSYMVBIZKY-YPMHNXCESA-N 278.352 2.498 30 40 CEEB C=CCNC(=O)c1cn(CC)c2ccc(C)cc2c1=O 408713237 PCPZQHDJXOZPCX-UHFFFAOYSA-N 270.332 2.246 30 40 CEEB Cc1ccc(C#N)cc1S(=O)(=O)/N=C(\O)[C@H]1C[C@H]1C 79355798 NLPGEPFULXIZDV-KOLCDFICSA-N 278.333 2.168 30 40 CEEB CCC(CC)CS(=O)(=O)/N=C(\O)c1cscn1 79037139 JCPMXBHQBYKGAA-UHFFFAOYSA-N 276.383 2.214 30 40 CEEB O/C(=N\c1ncn[nH]1)[C@H]1CCCN1Cc1ccc(F)cc1 81938065 SHRMVPNHDHZMDX-GFCCVEGCSA-N 289.314 2.196 30 40 CEEB CCc1oc(C(=O)NCC#Cc2ccccn2)cc1C 95450236 YXAUCPVNFDQBID-UHFFFAOYSA-N 268.316 2.327 30 40 CEEB C[C@@H](Sc1cccc(C#N)c1)C(=O)NC[C@@H]1CCCO1 96467351 DYAWKTBGHBKRTF-YPMHNXCESA-N 290.388 2.334 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@]2(c3ccncc3)O[C@@H]2C1 252483402 FAVNUCIWHGJTFL-DOMZBBRYSA-N 276.336 2.317 30 40 CEEB O/N=C(\c1ccccc1)c1ncn(-c2ccccc2)n1 16450761 WMOOVQFFUNUDQO-NBVRZTHBSA-N 264.288 2.494 30 40 CEEB O=C(O)COc1ccc(C(=O)/C=C/c2ccccn2)c(O)c1 8048262 GDZSFDUWSXSVDA-QPJJXVBHSA-N 299.282 2.147 30 40 CEEB CC1(C)CC(=O)C(=NNc2cccnc2Cl)C(=O)C1 61442 KWXQJAHPTCDYRG-UHFFFAOYSA-N 279.727 2.461 30 40 CEEB C#CCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1Cl 22760950 YJGJVQBQVOIFJA-UHFFFAOYSA-N 291.713 2.336 30 40 CEEB CCN(CC)c1ccc(/C=N/Nc2cnccn2)c(O)c1 44654879 UIPXKIBGHYSVOT-VCHYOVAHSA-N 285.351 2.474 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1 10339478 XOKNHCIVZCVOPL-HNNXBMFYSA-N 297.362 2.222 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2ccccc2F)c1 3368421 GOWYRQMNFIIHHZ-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB Cn1nccc1C1CCN(c2ccc(C#N)cn2)CC1 65474735 FQVMCUJIUVREFB-UHFFFAOYSA-N 267.336 2.071 30 40 CEEB N#CCN1CCO[C@@H](c2ccccc2Br)C1 69420184 TZSFRVNDNFUZAJ-GFCCVEGCSA-N 281.153 2.346 30 40 CEEB N#CCNC(=O)c1cc(C2CC2)nc2ccccc12 69583825 CQGISDNASJEDJB-UHFFFAOYSA-N 251.289 2.366 30 40 CEEB CNC(=S)N/N=C(\C)c1cccc(OC(F)F)c1 6946418 QGOXPDVKHUIIMT-VIZOYTHASA-N 273.308 2.106 30 40 CEEB N#CC1(NC(=O)c2ccncc2Cl)CCSCC1 95440094 SCBDHZHNOGSVCK-UHFFFAOYSA-N 281.768 2.254 30 40 CEEB CCCN(CC#N)C(=O)C[C@H](NC(C)=O)c1cccs1 40556319 TVDCQYKVSDMHLJ-LBPRGKRZSA-N 293.392 2.078 30 40 CEEB Cc1cc(C)c(C/N=C(/O)C[C@@H]2CCOC2)c(O)n1 329847757 PKJGYIFEHMHEMB-NSHDSACASA-N 264.325 2.287 30 40 CEEB N#C[C@H](c1ccccc1)N1CCN(Cc2cccnc2)CC1 80906419 XWRAZJSTRFBAFK-GOSISDBHSA-N 292.386 2.464 30 40 CEEB C=CCN(C)C(=O)Nc1ccc(CC(=O)NC(C)C)cc1 195571158 BTSMWKYTOCIWFJ-UHFFFAOYSA-N 289.379 2.403 30 40 CEEB C=CCNC(=O)NCCc1coc(-c2ccccc2)n1 69596843 HLARVUVVDYKMOE-UHFFFAOYSA-N 271.320 2.369 30 40 CEEB COc1ccc(C[C@@H](C)CN=C(N(C)C)N(C)C)cc1 95976102 MGNICCFWITUGLF-CYBMUJFWSA-N 277.412 2.353 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccsc2)cc1 1557348 GSCHFNZWOSJRQM-MDWZMJQESA-N 280.374 2.369 30 40 CEEB N#Cc1nc(-c2ccccc2Cl)oc1N1CCNCC1 40165757 MGDDKBYGKVWKFW-UHFFFAOYSA-N 288.738 2.276 30 40 CEEB Cc1c(-c2cc(C(F)F)n3ncc(C#N)c3n2)cnn1C 2766672 XVDRKAUBDQXCMH-UHFFFAOYSA-N 288.261 2.248 30 40 CEEB C=C(C)CN(CC)C(=O)COC(=O)c1cnc(C)s1 60202708 WWIOJXMPIPFVTH-UHFFFAOYSA-N 282.365 2.033 30 40 CEEB CC1(C)OC12[C@H]1c3ccccc3[C@H]2[C@@H]2[C@@H]3O[C@@H]3[C@@H]3O[C@@H]3[C@@H]21 104292055 VLRCZRAALFOXEO-BOADRENVSA-N 282.339 2.209 30 40 CEEB C=CCNC(=O)[C@@H]1CC(=O)N(c2cccc(C(C)C)c2)C1 13012881 WEPSHKNMTNNRHS-CQSZACIVSA-N 286.375 2.465 30 40 CEEB C[C@H]1CCc2c(sc3ncnc(-n4cnc(C#N)n4)c23)C1 14272126 ILHVQNMIVUOOEY-QMMMGPOBSA-N 296.359 2.268 30 40 CEEB COc1cc(C#N)cc(Cl)c1OCC(=O)N1CCCC1 7778617 KQOFPBMDTYNFDX-UHFFFAOYSA-N 294.738 2.221 30 40 CEEB C[C@](N)(CNc1ncc(C#N)cc1Cl)C1CC1 71908234 OAWJTEVTWWNLAM-LBPRGKRZSA-N 250.733 2.146 30 40 CEEB N#Cc1cccc2nnc(C(F)(F)Br)n12 1848350300 AZCSNKRVCVPXCT-UHFFFAOYSA-N 273.040 2.045 30 40 CEEB N/C(=N\O)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1 72284269 FUDBBFGQPWEUSG-UHFFFAOYSA-N 297.274 2.233 30 40 CEEB C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CC 222901622 CMXYLIDDNSFUOB-LBPRGKRZSA-N 292.354 2.255 30 40 CEEB CCOC(=O)c1cc(C#N)c(C(=O)OCC)nc1C1CC1 43827821 KFILACIZRZVYTN-UHFFFAOYSA-N 288.303 2.184 30 40 CEEB C[C@@H](CC#N)OC(=O)c1cn(-c2cccc(Cl)c2)nn1 195571969 OWUMBUSCWMAFIB-VIFPVBQESA-N 290.710 2.380 30 40 CEEB CN1CC[C@H](Sc2ccc(C#N)cc2F)C1=O 98013327 UMBRAEPDNWKMRF-NSHDSACASA-N 250.298 2.020 30 40 CEEB COc1ccc(Cl)cc1Cn1cnc(C#N)c1C#N 97046123 USNILXKOOGLCTL-UHFFFAOYSA-N 272.695 2.337 30 40 CEEB CC[N+](CC)(CC)CCC[n+]1ccc(/C=N/O)cc1 16999890 QUOGHPPVIHDBIH-UHFFFAOYSA-O 265.401 2.049 30 40 CEEB C#CCNC(=O)CN(C)[C@@H](C)c1cc2ccccc2o1 32754488 WWXFHFYNDGBWCI-LBPRGKRZSA-N 270.332 2.175 30 40 CEEB C#CCNC(=O)c1cc(/C=C/C)c(OC)c(OC)c1 21903527 HHYBTNNCUCKVJL-FNORWQNLSA-N 259.305 2.100 30 40 CEEB Cc1ccc(/C=C/C(=O)[C@@H](C#N)C(=O)N2CCCCC2)o1 103502504 YSLOXJZJDFEPHG-HSBSLETESA-N 286.331 2.323 30 40 CEEB C=CCNC(=O)c1ccccc1NC(=O)c1ccccn1 22614175 SXKICGPNSQUJSK-UHFFFAOYSA-N 281.315 2.250 30 40 CEEB N#C[C@@H](c1ccco1)N1CCN([C@H](C#N)c2ccco2)CC1 22923005 JNSYISKLRGXQKH-OKILXGFUSA-N 296.330 2.320 30 40 CEEB C#CCNC(=O)CN[C@@H](c1cccs1)C(C)(C)C 54417368 IEPLGEHJRHTJQM-ZDUSSCGKSA-N 264.394 2.174 30 40 CEEB C[C@](C#N)(NC(=O)c1ccccc1[N+](=O)[O-])C1CC1 32859906 IPBLTMJJSNYRLC-CYBMUJFWSA-N 259.265 2.017 30 40 CEEB CC(=O)/C(=C\Nc1ccccn1)C(=O)OC(C)(C)C 110753177 ZJBDKASNUILNCC-PKNBQFBNSA-N 262.309 2.308 30 40 CEEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccccn1 4090172 ONGPLFBEUZCMKN-ZROIWOOFSA-N 294.310 2.180 30 40 CEEB biogenic C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CCCC#N)C1=O 69150474 CRCHIEADXQSRLT-QGZVFWFLSA-N 297.358 2.246 30 40 CEEB Cn1cnnc1C1CCN(c2cccc(F)c2C#N)CC1 71810938 XCIUXDZXQSEQER-UHFFFAOYSA-N 285.326 2.210 30 40 CEEB Cc1nn(Cc2cc(-c3ccccc3)on2)c(N)c1C#N 89520829 CBSBKVATCNIBET-UHFFFAOYSA-N 279.303 2.349 30 40 CEEB C=C(Br)COc1cccc(F)c1C(N)=O 97376160 UWTLKIUIFQLXGB-UHFFFAOYSA-N 274.089 2.212 30 40 CEEB CCCCn1c(C#N)cc(N)c1O[C@@H](C)COC 225876931 PMAUTLRSJNPVDP-JTQLQIEISA-N 251.330 2.156 30 40 CEEB N#Cc1cc(F)ccc1NC[C@H]1CN2CCCC[C@@H]2CO1 90145160 GHRCOJQVFCKZSB-CABCVRRESA-N 289.354 2.363 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S 13476530 NIQJEFTVCRLEPH-YRNVUSSQSA-N 293.369 2.485 30 40 CEEB C/C(=N\Nc1ccc([N+](=O)[O-])cn1)c1ccc(N)cc1 17302288 BDFZQNOGZYQNMC-CXUHLZMHSA-N 271.280 2.408 30 40 CEEB C=CCn1c(C)nnc1SCc1occc1C(=O)OC 40487883 ZKXNZUJHMFYGMP-UHFFFAOYSA-N 293.348 2.444 30 40 CEEB CC(C)CCN1CCN(C(=O)c2cccc(C#N)c2)CC1 48792688 JJSNZCJPGNRKDQ-UHFFFAOYSA-N 285.391 2.362 30 40 CEEB CC(=O)N(C)c1sc2c(c1C#N)CC(C)(C)OC2 6759404 TZEDUOSABSRKSM-UHFFFAOYSA-N 264.350 2.454 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 408726310 BDQICVVRKAHYHT-QHSBEEBCSA-N 290.322 2.260 30 40 CEEB Cc1ccc(C2CC(=O)C(=CN(C)C)C(=O)C2)cc1 20366956 MAIUHSRXGDGTIO-UHFFFAOYSA-N 257.333 2.456 30 40 CEEB CN1CCCC[C@H]1C(=O)OCc1ccc(C#N)cc1 71921284 VFOTYNOLLOCSNY-AWEZNQCLSA-N 258.321 2.086 30 40 CEEB CC(=O)N[C@H]1CCCN(c2cc(Cl)ccc2C#N)C1 98018557 UXLMEVKEEDZNLS-ZDUSSCGKSA-N 277.755 2.317 30 40 CEEB N#Cc1ccccc1OCc1cccc(C(N)=O)c1 32827027 KPEOATPNDAAULP-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB C#CCOc1c(Br)cc(F)cc1C=O 225270945 HZCKOYPYECMVKE-UHFFFAOYSA-N 257.058 2.413 30 40 CEEB CCN(C/C(O)=N/c1nncn1-c1ccccc1)C1CC1 96493731 JRRPTPMOBWJVSH-UHFFFAOYSA-N 285.351 2.340 30 40 CEEB CO[C@@H](NC1=CC(=O)c2ccccc2C1=O)c1ccccn1 255189469 QABKYAIOYVOKDK-QGZVFWFLSA-N 294.310 2.279 30 40 CEEB CCNC(=O)[C@H]1CCCN(c2c(F)cc(C#N)cc2F)C1 58281419 WPSJVJIMBBSZSN-NSHDSACASA-N 293.317 2.189 30 40 CEEB N#Cc1ccc(NC(=O)N[C@H](CO)c2ccccc2)cc1 57825324 ZIASZWQRMKDZLH-OAHLLOKOSA-N 281.315 2.413 30 40 CEEB N#Cc1c(O)sc(=O)c(C#N)c1-c1cccs1 5945384 CQYQSUZSTXWFML-UHFFFAOYSA-N 260.299 2.286 30 40 CEEB C=CCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 3635960 LEWMQCAPBAEVIL-VOTSOKGWSA-N 277.320 2.028 30 40 CEEB C[C@H](Sc1nccn1C)C(=O)Nc1ccccc1C#N 6369882 AMICXIATOFQHCI-JTQLQIEISA-N 286.360 2.411 30 40 CEEB C[C@H]1CCNC[C@H]1Nc1ncc(C#N)cc1Cl 577714317 JNJUOWWMEZBLFW-GZMMTYOYSA-N 250.733 2.017 30 40 CEEB N#Cc1ccccc1S(=O)(=O)Oc1cccc(F)c1 10224134 MTONSZROAKCDIP-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB Cc1cccc(N/C=C2\C(=O)Oc3ccccc3C2=O)n1 100835205 HTRFJOZRLMWJPM-XFXZXTDPSA-N 280.283 2.488 30 40 CEEB CCNC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1 71803104 GLCYAYJDSMDDQN-UHFFFAOYSA-N 273.336 2.131 30 40 CEEB C=C(Br)CN(C)CC(=O)Nc1cc(C)ccn1 69558434 SFNWNGKYAKXJRB-UHFFFAOYSA-N 298.184 2.169 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(O)n[nH]c1N2 18195513 CGMFVYPLIOKUBB-GFCCVEGCSA-N 297.314 2.385 30 40 CEEB C=C(Br)CN[C@H](CC(N)=O)C1CCCCC1 97374064 NHCJANKRICSNCS-LLVKDONJSA-N 289.217 2.309 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)n1 20926270 GOHVJEPTQWSJHA-VIWCAORXSA-N 272.352 2.468 30 40 CEEB CCOC[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC 218021912 QFYHMZXVQMCWOH-QLFBSQMISA-N 293.388 2.134 30 40 CEEB N#C[C@@H](c1ccccc1)N1CCN(Cc2cccnc2)CC1 80906428 XWRAZJSTRFBAFK-SFHVURJKSA-N 292.386 2.464 30 40 CEEB C=CCOC[C@@]12CCCO[C@H]1CCN(CC1CC1)C2 96056929 QGMKTRYGJBEFCK-HOTGVXAUSA-N 265.397 2.470 30 40 CEEB C[C@H](O)[C@H](C)Sc1ccc(C#N)cc1[N+](=O)[O-] 96429816 WBVKSKNZRULSQX-YUMQZZPRSA-N 252.295 2.328 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1C#N 242701542 WHHYXALUSQBULA-QJPTWQEYSA-N 269.753 2.380 30 40 CEEB C=CCNc1nn(-c2cccc(Cl)c2)nc1C#N 256047252 LKEOCSTZLOVODQ-UHFFFAOYSA-N 259.700 2.390 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@H](C(=O)CC#N)C(F)(F)C1 309829154 FRGLVQCREUXDSL-VIFPVBQESA-N 288.294 2.361 30 40 CEEB C=C(C)Cn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 2298048606 LYUDWBRAHHFVKX-UHFFFAOYSA-N 276.723 2.229 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)N=C1S 12418990 XYNMLTSKRRYYBI-JXMROGBWSA-N 290.344 2.056 30 40 CEEB N#Cc1cc2c(=O)n(Cc3ccccc3F)ccc2nc1O 33851190 GFIWFDLRQFFTEY-UHFFFAOYSA-N 295.273 2.161 30 40 CEEB CS(=O)(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 35232084 HBSOUGASEWREEH-UHFFFAOYSA-N 274.301 2.149 30 40 CEEB C=CCCC(=O)N1CCC2(CC(Nc3ncccn3)C2)C1 108532773 IGFWNOCSBJHOOD-UHFFFAOYSA-N 286.379 2.236 30 40 CEEB C=CCOC1[C@H]2CCC[C@H]1CN(c1nncs1)C2 101279277 PFQLIVFKDXTSGL-QWRGUYRKSA-N 265.382 2.346 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](C(=O)NC3CC3)C2)c(F)c1 58315263 ODMPYQFLARIRRX-GFCCVEGCSA-N 287.338 2.192 30 40 CEEB Cc1cc(=O)n2nc(-c3ccccc3)cc2n1CCC#N 28085487 BUQQHIRBEJHXEX-UHFFFAOYSA-N 278.315 2.385 30 40 CEEB Cc1noc(C)c1CC(=O)N(C)Cc1cccc(C#N)c1 45244422 DSGWVONWDJUCGF-UHFFFAOYSA-N 283.331 2.364 30 40 CEEB C[C@H]1C[C@H]1C(=O)N1CCCN(c2ccccc2C#N)CC1 46849519 HVFYJIREDALQOB-DZGCQCFKSA-N 283.375 2.253 30 40 CEEB O=C1CCCC(Nc2cccc([N+](=O)[O-])c2)=C1[N+](=O)[O-] 100948108 ZFJUFOOKXWBXSE-UHFFFAOYSA-N 277.236 2.248 30 40 CEEB CN(C(=O)COc1ccc(C#N)cc1Cl)C1CC1 49305477 DWLDKFKKIPTYFC-UHFFFAOYSA-N 264.712 2.211 30 40 CEEB C/C(=C\C(=O)C(F)(F)F)N[C@@H](CO)c1ccccc1 5725117 NPMYKLWVNNILGT-DJYGCBNOSA-N 273.254 2.345 30 40 CEEB C[C@H](c1ccccc1F)N1CCN(CCC#N)CC1 71897095 SZTDWTSCFJISHU-CYBMUJFWSA-N 261.344 2.418 30 40 CEEB Cc1cc(OCCOc2ccc(C#N)cc2)nnc1C 71883985 SFANPWBFFIEAIG-UHFFFAOYSA-N 269.304 2.423 30 40 CEEB C#CCN1CCC(C(=O)c2cc(F)ccc2F)CC1 69455857 KFZJZPRVQLSALL-UHFFFAOYSA-N 263.287 2.493 30 40 CEEB N#Cc1cccc(COc2cccc(CC(N)=O)c2)c1 92313434 IFESEJZCXLOQEW-UHFFFAOYSA-N 266.300 2.165 30 40 CEEB CC[C@@](C)(OC)C(=O)Nc1ccc(OC)cc1C#N 225791300 YYOSPZVAAZZGGB-CQSZACIVSA-N 262.309 2.320 30 40 CEEB COc1ccccc1C[C@H](C)CC(=O)NC1(C#N)CC1 96414456 CUPYOQIZZXKVAC-LBPRGKRZSA-N 272.348 2.436 30 40 CEEB CC1=CC(=O)/C(=C\n2c(S)nc3ccccc32)C(=O)O1 1636103 ZDELOKFYGRWDIL-VQHVLOKHSA-N 286.312 2.196 30 40 CEEB NC(=S)N/N=C/C1=C(c2ccccc2)[C@@H]2C=C[C@H]1C2 84604 OTOJXHDUHWCGKZ-VNISWGSJSA-N 269.373 2.465 30 40 CEEB C[C@H](NC(=O)CSCC#N)c1cc(F)ccc1F 40090284 NQFMDHVBIIUCHQ-QMMMGPOBSA-N 270.304 2.399 30 40 CEEB COc1ccc(C/N=C(\O)[C@@H](C)SCCO)cc1OC 40466688 NGTLCZQHVAFOPU-SNVBAGLBSA-N 299.392 2.274 30 40 CEEB COc1ncccc1CNC(=O)Nc1cccc(C#N)c1 40526257 GHJRZRNJXRWHFB-UHFFFAOYSA-N 282.303 2.284 30 40 CEEB Cc1ccc(-c2nnn(C[C@H](C#N)CCC#N)n2)cc1 25236590 DHCLECHBGHOGJQ-LBPRGKRZSA-N 266.308 2.092 30 40 CEEB CC(C)[C@H](C#N)N1CCN(C(=O)C[C@H]2C=CCC2)CC1 58428973 ACXCQXAYHYXHOK-GJZGRUSLSA-N 275.396 2.035 30 40 CEEB C[C@@H]1C[C@@H]1C(=O)N1CCCN(c2ccccc2C#N)CC1 46849508 HVFYJIREDALQOB-HIFRSBDPSA-N 283.375 2.253 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@H](c1ccccc1)C(F)(F)F 102766104 QOIBTGHHHBATPB-GHMZBOCLSA-N 298.264 2.177 30 40 CEEB CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)NCC#N 95985783 VQRJJVHEKJYMBX-UHFFFAOYSA-N 279.321 2.349 30 40 CEEB CC1(C)OB(c2cc(F)c(C=O)cc2F)OC1(C)C 642814807 FZJJODKHPXNPJC-UHFFFAOYSA-N 268.068 2.077 30 40 CEEB CO[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cccn2C1 585095592 ZLXJYUBEQSWPFM-MRXNPFEDSA-N 295.342 2.031 30 40 CEEB CCOCCCNC(=S)Nc1ccc(CC#N)cc1 18145496 NBBNOAMEXCCKPE-UHFFFAOYSA-N 277.393 2.466 30 40 CEEB CCOCCC/N=C(/NCc1nc(C)cs1)NC1CC1 84801219 BRITWXMMYRTFMC-UHFFFAOYSA-N 296.440 2.076 30 40 CEEB CC#CCn1ccn2nc(-c3cccs3)cc2c1=O 1888958960 HBPMMOAVMFXZPJ-UHFFFAOYSA-N 269.329 2.248 30 40 CEEB C[C@H](NC(=O)CSCC#N)c1ccc(F)cc1 40513020 GNAQVYQQVWYECM-VIFPVBQESA-N 252.314 2.260 30 40 CEEB COc1ccc([C@H](O)CNc2nnc(C)c(C)c2C#N)cc1 42100271 CXMVZATWISSDJR-OAHLLOKOSA-N 298.346 2.119 30 40 CEEB CC(=O)Nc1sc(C)c(C)c1C(=O)OCC#N 3572782 MQCIVHPJBZPWRM-UHFFFAOYSA-N 252.295 2.004 30 40 CEEB Cc1nc(C(=O)n2cccc/c2=N\C(C)C)ccc1C#N 31906447 PUUDMKIPOBRADU-OBGWFSINSA-N 280.331 2.061 30 40 CEEB CCOC(=O)C1=NO[C@@](C)([C@@H]2CC=C(C)C(=O)C2)C1 20601830 IMVACIZDBAUCCU-QMTHXVAHSA-N 265.309 2.010 30 40 CEEB C=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F 2555332 IRXUFAGEXMCXHZ-UHFFFAOYSA-N 294.147 2.144 30 40 CEEB Oc1ccccc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 100241809 AAIIZTWLPBIJGA-QZKMCVAUSA-N 287.388 2.155 30 40 CEEB O/C(CN1CCc2sccc2C1)=N\c1nncs1 45810672 BOAQRPQKDFFPEM-UHFFFAOYSA-N 280.378 2.246 30 40 CEEB N#Cc1ccccc1OCC(=O)Oc1ccc2c(c1)OCO2 2648579 GRGIBGOGJHYECR-UHFFFAOYSA-N 297.266 2.271 30 40 CEEB CC1CCN(CC(=O)Nc2sccc2C#N)CC1 2890617 VWRYYXKUKIVDSN-UHFFFAOYSA-N 263.366 2.290 30 40 CEEB N#Cc1c(F)cccc1NCCNC(=O)C1CCCC1 47341186 SKCYAVRYXXPOSS-UHFFFAOYSA-N 275.327 2.416 30 40 CEEB N#Cc1ccc(N2CCC[C@H](Cn3cncn3)C2)cc1 105794236 AKBFTAAKNVDJNN-AWEZNQCLSA-N 267.336 2.066 30 40 CEEB C=C(C)[C@H](Cc1ccccc1)S(=O)(=O)CC(C)=O 4350096 ZNHCNUPWYOYGAY-AWEZNQCLSA-N 266.362 2.178 30 40 CEEB N#Cc1ccc(C(=O)NCCCN2CCCCC2)cc1 14135019 AYVVVVWRKNKIKO-UHFFFAOYSA-N 271.364 2.164 30 40 CEEB CC(C)n1cccc1/C(O)=N/S(=O)(=O)N1CCCCC1 97031976 HEBLLDNVBPHYNP-UHFFFAOYSA-N 299.396 2.104 30 40 CEEB N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(CC4CC4)C3)C2)n1 96047698 NERRUHJNKBRYPI-WBVHZDCISA-N 298.390 2.009 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@]2(c3cccnc3)O[C@H]2C1 252492083 MBWGSEWCBMBZNO-WFASDCNBSA-N 276.336 2.317 30 40 CEEB CCOC(=O)[C@H](C#N)C(=S)Nc1ccccc1OC 1504250911 OBPFOASADMPNFN-SECBINFHSA-N 278.333 2.137 30 40 CEEB COc1c(B2OC(C)(C)C(C)(C)O2)ccc(F)c1F 307399466 WSDAYDWONVUGSG-UHFFFAOYSA-N 270.084 2.273 30 40 CEEB C/C(=N/NC(=S)N1CCCCC1)c1ccccn1 17106006 JLQJXIRORURHRB-PTNGSMBKSA-N 262.382 2.166 30 40 CEEB COc1cc(C[C@H](C#N)C(OC)OC)cc(OC)c1OC 19785339 YJLVEDBQYCETMX-LLVKDONJSA-N 295.335 2.014 30 40 CEEB in-vitro N#Cc1ccc(CSc2nnnn2C2CC2)c(F)c1 8877725 DXGZSASZUAQGBL-UHFFFAOYSA-N 275.312 2.311 30 40 CEEB CCc1nccn1CC1CN(c2nc(C)ccc2C#N)C1 2087122370 WHCUHUCBQGTODU-UHFFFAOYSA-N 281.363 2.157 30 40 CEEB N#Cc1cccnc1OC1CCN(C(=O)c2ccco2)CC1 96102870 WHTBHKUDYQUTOI-UHFFFAOYSA-N 297.314 2.230 30 40 CEEB N#Cc1ccc(NCC(=O)Nc2ccccc2O)cc1 50026442 WIUXDKRQDMZYEP-UHFFFAOYSA-N 267.288 2.314 30 40 CEEB CC1(C)O[C@H]2C(COCc3ccccc3)=CC(=O)[C@@H]2O1 1588832 IMMAKCSFQZGDHG-GJZGRUSLSA-N 274.316 2.232 30 40 CEEB CN(C)C(=S)Sc1ccc(C#N)cc1[N+](=O)[O-] 6226399 MMFQDNFHVSSBCK-UHFFFAOYSA-N 267.335 2.405 30 40 CEEB N#Cc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1 12913730 MZSNYAFFKUAXGZ-UHFFFAOYSA-N 299.355 2.378 30 40 CEEB Cc1cc(C)nc([C@H](C#N)C(=O)c2cnc(C)s2)n1 71803807 MIJXJQRBPMVUHC-SNVBAGLBSA-N 272.333 2.348 30 40 CEEB C=C(Br)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21 78403688 XIIJQTRYCVYDCH-UHFFFAOYSA-N 299.080 2.411 30 40 CEEB N#C[C@@H](C(=O)CC[C@@H]1CCCO1)c1ccc(F)cn1 80418241 RZLIAMHOBMMNPT-NWDGAFQWSA-N 262.284 2.356 30 40 CEEB C=C1C[C@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1 199750882 TYHLUCBZLJPFFD-OLZOCXBDSA-N 275.304 2.332 30 40 CEEB C#Cc1cccc(NC(=O)NCc2ccccn2)c1 43986374 SSOVVGIOQXINKU-UHFFFAOYSA-N 251.289 2.385 30 40 CEEB Cc1csc(=O)n1Cc1cn2ccccc2c1C#N 98009457 KWOGTQBJWANTEC-UHFFFAOYSA-N 269.329 2.391 30 40 CEEB COC[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O 242687675 UOUVLXSNCLGWDJ-JHJVBQTASA-N 299.779 2.007 30 40 CEEB CCO[C@H](C)OCC#Cc1cc(OC)ccc1OC 95632950 QWMPLGHMNZJLMM-LBPRGKRZSA-N 264.321 2.454 30 40 CEEB CS(=O)(=O)OCCC(F)(C(F)(F)F)C(F)(F)F 1083812475 HBRMVIGBDHEWJA-UHFFFAOYSA-N 292.172 2.186 30 40 CEEB N#CC1(c2cc(I)ccn2)CC1 1776011130 SDAXSBVGDDZHNG-UHFFFAOYSA-N 270.073 2.241 30 40 CEEB C[C@H]1CCCN(C(=O)CNc2cccc(C#N)c2)C1 12536416 MQDGYNVKPSCZJF-LBPRGKRZSA-N 257.337 2.229 30 40 CEEB CCOC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1 1616299 CXPKQEMUHZDENZ-SNVBAGLBSA-N 251.669 2.079 30 40 CEEB NC(=C1C(=O)c2ccccc2C1=O)c1cccs1 100937372 JFJQVNOGNLOMQQ-UHFFFAOYSA-N 255.298 2.497 30 40 CEEB C[C@@H](NC(=O)CCCNC(=O)C1CC1)c1ccc(C#N)cc1 26132400 MPGXVBSPFPSBTC-GFCCVEGCSA-N 299.374 2.042 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1cccs1 100230049 OECXUCUSQUVKMW-MSRJYQNASA-N 298.367 2.135 30 40 CEEB N#Cc1nc(NC(=O)CCCc2cccs2)[nH]c1C#N 12544349 MKGUPSJACMFMLA-UHFFFAOYSA-N 285.332 2.176 30 40 CEEB C#CCOc1cccc(NC(=O)N[C@@H](CC)COC)c1 96415957 BKMHRSQVQRZNJF-LBPRGKRZSA-N 276.336 2.245 30 40 CEEB Cc1nc2n(n1)[C@H](c1ccccn1)C1=C(C[C@@H](C)CC1=O)N2 14164981 DHOZCICPLWWADQ-RFAUZJTJSA-N 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30 40 CEEB N#Cc1ccnc(SCC(=O)Nc2ccncc2)c1 79015381 XCZSUZZBVMJZJK-UHFFFAOYSA-N 270.317 2.079 30 40 CEEB CCC(=O)N[C@H](C#N)c1nnc(Nc2ccccc2)s1 72238755 MWJBYEOFQNVTRC-SNVBAGLBSA-N 287.348 2.373 30 40 CEEB C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)C(C)C 222756275 BZSTXWZJYQVNCS-AWEZNQCLSA-N 288.391 2.362 30 40 CEEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3cccnc3)C2)C1 96048217 JVQNAVIHTRPEGN-DLBZAZTESA-N 288.391 2.408 30 40 CEEB N#Cc1ccnc2c1ccn2S(=O)(=O)c1ccccc1 95919966 VRMPUNGIEUXWHM-UHFFFAOYSA-N 283.312 2.145 30 40 CEEB C[C@@H]1CCCCN1CC(=O)Nc1cccc(C#N)c1 7486576 MTWAKRFLPHMMHK-GFCCVEGCSA-N 257.337 2.371 30 40 CEEB Cc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1 65820 USGJPOWEVOBYNH-UHFFFAOYSA-N 282.347 2.274 30 40 CEEB CN(Cc1cnn(C)c1)Cc1cc(C#N)ccc1F 25434925 WHEUHQLRBOBQLT-UHFFFAOYSA-N 258.300 2.063 30 40 CEEB C[C@H]1CN(C(=O)C2(C#N)CCCCC2)CC(C)(C)O1 44479185 OXXRWQTUBJWTDB-LBPRGKRZSA-N 264.369 2.486 30 40 CEEB C=CCN/C(=N/C#N)SCC(=O)c1ccccc1 2271243 BTFDVOOXSWNBKC-UHFFFAOYSA-N 259.334 2.215 30 40 CEEB CCN(CCC#N)Cn1nc(-c2ccccc2)nc1S 48289552 FPBCRYVLXSWFRM-UHFFFAOYSA-N 287.392 2.427 30 40 CEEB C/C(=C\C(=O)C(F)(F)F)N[C@H](CO)c1ccccc1 5725118 NPMYKLWVNNILGT-MXMFLMJRSA-N 273.254 2.345 30 40 CEEB CC/C(Cc1ccccc1)=N\NC(=S)NCCOC 5834056 IMBJYEBBIBZGHG-DTQAZKPQSA-N 279.409 2.106 30 40 CEEB COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1 71914332 RHLXNESHWJVPPZ-UHFFFAOYSA-N 258.321 2.347 30 40 CEEB Cn1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cn1 225888380 RCBQDQNMSRMVJN-UHFFFAOYSA-N 266.304 2.228 30 40 CEEB C=CCN1CCN(C(=O)C2CC=CC2)Cc2cccnc21 96069197 ISYYXCIQAFXSGR-UHFFFAOYSA-N 283.375 2.382 30 40 CEEB CCc1ccc(C(=O)/C=C/[n+]2ccccc2N)cc1 5911380 QNLIYTYXUYCECR-ZRDIBKRKSA-O 253.325 2.472 30 40 CEEB C=C[C@H](CCCCCCCC(=O)O)S(=O)(=O)O 5853129 WKWHGRUZMYTLDX-SNVBAGLBSA-N 264.343 2.244 30 40 CEEB CC1=CC(=O)[C@H](/C(C)=N/c2ccccc2[N+](=O)[O-])C(=O)O1 17299129 BMGRSPZTPOKGEG-NCPSJORJSA-N 288.259 2.333 30 40 CEEB N#Cc1ccc(NC2CCC(O)CC2)c([N+](=O)[O-])c1 12633681 YZUUFWRUZYJFPI-UHFFFAOYSA-N 261.281 2.182 30 40 CEEB Cc1[nH]/c(=N\N=C\c2cc([N+](=O)[O-])ccc2O)sc1C 20058063 FYVZOSVHTIXKON-AWNIVKPZSA-N 292.320 2.242 30 40 CEEB COc1cnc(N(C)C)nc1Oc1ccc(C#N)cc1 1391923 DPGDEPSRVCCAAD-UHFFFAOYSA-N 270.292 2.215 30 40 CEEB C=CCC[C@@H](O)CN1CCO[C@H](c2ccccc2)C1 95966182 WXCRVQZDBFSKRK-CVEARBPZSA-N 261.365 2.387 30 40 CEEB CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C\O)C1=O 103918402 PKZPZORLDZRVPS-VQHVLOKHSA-N 272.256 2.432 30 40 CEEB Cc1ccc2c(c1)/C(=N/Nc1cnccn1)C(O)=N2 44655226 JDRWRDJBOPVCDI-UHFFFAOYSA-N 253.265 2.203 30 40 CEEB N#CCCCn1nnc(-c2ccc(Br)cc2)n1 58047744 UKIZCCNEAMPXHB-UHFFFAOYSA-N 292.140 2.406 30 40 CEEB C[C@H](NC(=O)NCC#Cc1ccccc1)c1ccccn1 45866798 JNTMZNIDUOXNHS-AWEZNQCLSA-N 279.343 2.494 30 40 CEEB Cc1cc(C)n(C[C@H]2CCCN2C[C@H](C#N)CCC#N)n1 71877004 AEYHBYZEENOHMB-JKSUJKDBSA-N 285.395 2.408 30 40 CEEB CC#CCNC(=O)N[C@H](C)c1cnn(Cc2ccccc2)c1 95977575 XBGLYQOAGWQMHK-CQSZACIVSA-N 296.374 2.315 30 40 CEEB CCN1CCN(c2nc(N3CCCC3)cc(C)c2C#N)CC1 71281031 JTZWGXBOXFMGKT-UHFFFAOYSA-N 299.422 2.004 30 40 CEEB CCC[C@@H](C#N)NC(=O)C1=NO[C@@H](c2ccccc2)C1 69527609 JNHCSPSLXMKSPD-GXTWGEPZSA-N 271.320 2.312 30 40 CEEB N#Cc1cnn(-c2c(Cl)cncc2Cl)c1N 85388591 KQZVOMPKGCUZDG-UHFFFAOYSA-N 254.080 2.028 30 40 CEEB N#Cc1cccc(CNCCNC(=O)Cc2ccccc2)c1 69893200 YHOLVGSFLSFINX-UHFFFAOYSA-N 293.370 2.007 30 40 CEEB C=CCO[C@H]1CO[C@]2(CCCN(CC3CCOCC3)C2)C1 96048228 NZOCQYFDIKMNNM-IAGOWNOFSA-N 295.423 2.239 30 40 CEEB Cc1nnc(Nc2cnn(C[C@@H]3CCCO3)c2)c(C#N)c1C 52428898 OTLZOUYMXMKZNI-ZDUSSCGKSA-N 298.350 2.084 30 40 CEEB Cc1cc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1 521085 YCYKETWPNZXMSO-UHFFFAOYSA-N 253.305 2.288 30 40 CEEB Cc1cc(CN2CCN(Cc3ccccc3C#N)CC2)on1 22254522 FVUVSGYLFMJICG-UHFFFAOYSA-N 296.374 2.173 30 40 CEEB CC(C)(C)C(=O)C[C@@]1(O)OC(C(C)(C)C)=CC1=O 294741 UYWMRJLUPWHIOJ-CQSZACIVSA-N 254.326 2.210 30 40 CEEB CC[C@@H](C)[C@@H](N/C(O)=N/Cc1ccc(C)cc1)C(=O)O 82066686 CWARUSYMVBIZKY-DGCLKSJQSA-N 278.352 2.498 30 40 CEEB C=CCn1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1=O 1400210 JOBDUCMCHAIVCJ-UHFFFAOYSA-N 297.358 2.353 30 40 CEEB N#Cc1cc(N)ccc1N1CCN(c2ccccc2O)CC1 408712764 OJFFGUIKRIKIIK-UHFFFAOYSA-N 294.358 2.173 30 40 CEEB N#CC1=NN(c2ccc(F)cc2)[C@@H]2CCCCCN2C1=O 33436184 CWSRZDMFNHLSTM-CQSZACIVSA-N 286.310 2.254 30 40 CEEB CCCC/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48496734 IARYFPUUDGEDBB-UHFFFAOYSA-N 266.322 2.394 30 40 CEEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@H]2C[C@@H]2C)c1 48492952 OVTBDQWPEYKKFK-WPRPVWTQSA-N 299.348 2.005 30 40 CEEB CCCc1cc(=O)[nH]c(N/N=C/c2ccccc2)n1 3946817 UKQVFAMLXNQVCZ-XNTDXEJSSA-N 256.309 2.168 30 40 CEEB N#Cc1ccc(F)c(CN2CCC[C@H](Cn3cncn3)C2)c1 69662801 GEWDOEAXGYDDJX-AWEZNQCLSA-N 299.353 2.201 30 40 CEEB C=CCN(Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 66559420 ASCVICXNAMUEJD-INIZCTEOSA-N 293.432 2.479 30 40 CEEB C=CCNC(=O)Nc1cc2c(cc1SC)OCCO2 71853987 UNJQFQLEYIUJBE-UHFFFAOYSA-N 280.349 2.487 30 40 CEEB N#Cc1ccccc1CN1CCN(Cc2cscn2)CC1 71826839 HOUYAWPSJYZOMS-UHFFFAOYSA-N 298.415 2.333 30 40 CEEB N#CCCCN1CCO[C@@H](c2noc(-c3ccccc3)n2)C1 96000275 CIODOBFZHKMFTI-CQSZACIVSA-N 298.346 2.414 30 40 CEEB COCc1c(Br)c(C)nc(S)c1C#N 96191224 KPXATIVCWCHMIB-UHFFFAOYSA-N 273.155 2.459 30 40 CEEB Cn1cc([C@@H]2OCC[C@@H]2CNCc2ccc(C#N)cc2)cn1 89755298 JZIXMIKIBNEGMY-NVXWUHKLSA-N 296.374 2.159 30 40 CEEB COC(=O)c1ccc([N+](=O)[O-])c(N[C@@H](C)CC#N)c1 97082452 KRSDRTMCZUIJGT-QMMMGPOBSA-N 263.253 2.095 30 40 CEEB CCNC(=NC[C@@H](C)c1ncc(C)s1)NCC 195560949 VWJHONCEHCGQJC-SECBINFHSA-N 254.403 2.130 30 40 CEEB C#CCNC(=O)CN1CCC[C@H]1Cc1ccccc1Cl 49000694 LPGDFBLQPAVFCV-AWEZNQCLSA-N 290.794 2.096 30 40 CEEB CCOP(=O)(CCCOC[C@H]1CO1)OCC 33825586 PCAJGNDUGRGSNK-JTQLQIEISA-N 252.247 2.058 30 40 CEEB O=C1C(=O)N(C2CCCCC2)C(=O)N1/N=C/c1ccccc1 40546094 HOXMUZCKPOOZAS-GZTJUZNOSA-N 299.330 2.144 30 40 CEEB Cc1nnc(NCc2ccc3c(c2)OCO3)c(C#N)c1C 24052486 LJZPGKJMNQIPTL-UHFFFAOYSA-N 282.303 2.306 30 40 CEEB CS(=O)(=O)/N=C(\O)c1cc2c(F)cccc2s1 48479862 MVQBKOAODJJSDO-UHFFFAOYSA-N 273.310 2.305 30 40 CEEB C#Cc1cccc(NC(=O)c2cc(C(C)=O)cn2C)c1 12975316 KXVCAGZVPHRPHB-UHFFFAOYSA-N 266.300 2.461 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1 5630985 VNPQDYAUNRJZHE-AWEZNQCLSA-N 294.310 2.128 30 40 CEEB CN(C)/C=N/c1nc2nccc(-c3cccs3)n2n1 18155925 QUVBYDIHFHODIR-RIYZIHGNSA-N 272.337 2.074 30 40 CEEB Cc1ccc(C(N)=O)cc1OCCOc1ccccc1C#N 97082510 OCJPTUXPRYGXPY-UHFFFAOYSA-N 296.326 2.423 30 40 CEEB CN(CCCn1ccnc1)Cc1ccc(F)c(C#N)c1 97032959 ICFOFGFXSWZHPN-UHFFFAOYSA-N 272.327 2.416 30 40 CEEB Cc1cn2c(n1)[C@@H](CNCc1cc(C#N)n(C)c1C)CCC2 95402064 YBUUTIPZNDARKJ-CQSZACIVSA-N 297.406 2.377 30 40 CEEB N#Cc1ccc(Cn2cnc(NCc3ccco3)n2)cc1 195573379 BQNHTEUYKQLYPI-UHFFFAOYSA-N 279.303 2.403 30 40 CEEB CCNC(=NC[C@H](C)c1ncc(C)s1)NCC 195560951 VWJHONCEHCGQJC-VIFPVBQESA-N 254.403 2.130 30 40 CEEB CC(C)=C/C(C)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 16969759 KYVRWYPXDJKFRK-JLHYYAGUSA-N 297.336 2.215 30 40 CEEB NC(=S)NN=C/C(Br)=C\c1ccccc1 257354512 YFFZKDMAFFSNTO-CGNNFRJESA-N 284.182 2.241 30 40 CEEB N#Cc1ccc(Cn2nc(-c3cccs3)oc2=O)cc1 12775892 VKYOVSHZZRYONS-UHFFFAOYSA-N 283.312 2.485 30 40 CEEB Cc1cc([C@@H](O)CNC(=O)c2ccc(C#N)cc2)c(C)o1 1565519888 RNYWGZKLSOOKRC-HNNXBMFYSA-N 284.315 2.232 30 40 CEEB N#Cc1cc(NC(=O)N2CCOCC2)ccc1Cl 40526855 CWPYOQPXFWBZQX-UHFFFAOYSA-N 265.700 2.076 30 40 CEEB CC(C)(C)OC(=O)NC[C@@H](O)c1ccc(C#N)cc1 8699525 XWQQHNIPYHHABU-GFCCVEGCSA-N 262.309 2.116 30 40 CEEB Cc1ccc(C)c(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c1 9365463 BNVKHWXQAHUUIZ-UHFFFAOYSA-N 283.287 2.293 30 40 CEEB CSc1nc(O)n(-c2cc(C)ccc2C)c(=O)c1C#N 34419963 BWKSCBJHMOMPSV-UHFFFAOYSA-N 287.344 2.149 30 40 CEEB C[C@@H](Sc1ccc([N+](=O)[O-])cc1)/C(O)=N/c1ncn[nH]1 26262040 IGCDRDMSOLVXBF-SSDOTTSWSA-N 293.308 2.482 30 40 CEEB Cc1csc(N2CCCN(c3ccc(C#N)cn3)CC2)n1 57148451 CZQXUNHGMGKPHI-UHFFFAOYSA-N 299.403 2.435 30 40 CEEB C=CCN(CC=C)S(=O)(=O)c1c(F)cccc1F 57709261 CRGIVKMMYGVAIJ-UHFFFAOYSA-N 273.304 2.328 30 40 CEEB CCCCN/C(O)=N/S(=O)(=O)c1cccc(Cl)c1 36395652 NAOCSPQAULLYMB-UHFFFAOYSA-N 290.772 2.332 30 40 CEEB C[C@H]1CN(C(=O)/C=C/c2ccc(C#N)cc2)C[C@@H](C)O1 12934402 VVLXHYWECGXUFV-LZGDYBNZSA-N 270.332 2.207 30 40 CEEB N#CCNC1(c2ccc(Cl)cc2)CCOCC1 69626014 QIAUXGKJAPREJS-UHFFFAOYSA-N 250.729 2.459 30 40 CEEB Cc1cc(C)n(C2CN(Cc3cccc(C#N)c3)C2)n1 69631004 LMOOIAPCBPBGJV-UHFFFAOYSA-N 266.348 2.429 30 40 CEEB CCC(=O)N1CCC[C@H]1[C@H]1CCCN1c1ccc(C#N)cn1 69668452 CDMGNDTWMQKERM-CABCVRRESA-N 298.390 2.323 30 40 CEEB O=C1CCCC2=C1[C@H](C(=O)O)c1cc3c(cc1N2)OCO3 18196895 CNKBKKSMHRCKPQ-CYBMUJFWSA-N 287.271 2.016 30 40 CEEB C=CCNC(=O)[C@@H](C)OC(=O)c1cn(C)c2ccccc12 7191021 FAQSQYHENVEIFB-LLVKDONJSA-N 286.331 2.026 30 40 CEEB C=C(Br)CN1CCC(O[C@H]2CCOC2)CC1 84544136 SESQRMLYKZTJOU-LBPRGKRZSA-N 290.201 2.165 30 40 CEEB CC[C@H](C)CS(=O)(=O)/N=C(\O)c1cccs1 79029171 XCKQSLNRNDDXNT-QMMMGPOBSA-N 261.368 2.429 30 40 CEEB Cc1cc(C)c(C/N=C(/O)C[C@H]2CCOC2)c(O)n1 329847754 PKJGYIFEHMHEMB-LLVKDONJSA-N 264.325 2.287 30 40 CEEB N#Cc1cccnc1NC1CCC2(CC1)OCCO2 48287959 LUKQIHLPUNYIFB-UHFFFAOYSA-N 259.309 2.051 30 40 CEEB C=CCN1CCC(NC(=O)N2CCS[C@H](C)[C@@H]2C)CC1 98010570 NJJHEWFGYDWXMU-QWHCGFSZSA-N 297.468 2.172 30 40 CEEB C=CCC(CC=C)(COCCOC(=O)O)OC(=O)O 35052444 ZPFFATQQUJQRBK-UHFFFAOYSA-N 274.269 2.283 30 40 CEEB CN1CCC[C@@H]1COc1ncc(C#N)cc1Cl 585652817 XDMSJLSUKQPTAB-SNVBAGLBSA-N 251.717 2.080 30 40 CEEB N#Cc1cc(I)c2cc[nH]c2n1 44712573 XJPUOSRBTJCEQA-UHFFFAOYSA-N 269.045 2.039 30 40 CEEB in-vitro Cn1cc([C@H]2CCCN2C[C@@H](C#N)CCC#N)cn1 106844043 YXPIMYRKGUDXMG-TZMCWYRMSA-N 257.341 2.001 30 40 CEEB O=C(O)/C(O)=C/C(=O)c1ccc(Br)cc1 100134424 MSIWJEWWOVPDSE-UITAMQMPSA-N 271.066 2.158 30 40 CEEB in-vitro COc1cc2c(c(O)c1O)[C@]1(C)OC(C)=CC(=O)[C@@]1(C)C2 1772591645 JPRNSLIVMOVBRU-CVEARBPZSA-N 290.315 2.387 30 40 CEEB CCOC(=O)[C@H](C#N)/C=N/c1cccc(N(C)C)c1 17107414 FGDZIGZSOSOQSB-HPUUJOOBSA-N 259.309 2.158 30 40 CEEB CCc1n([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)c(C)c(C)[n+]1[O-] 5471865 URKFSNFQOIDBTB-MQPBCWPUSA-N 263.341 2.102 30 40 CEEB CC[C@H](C)C(=O)[C@@H](C#N)C(=O)NCCc1ccccc1 102810494 YNLDKCMSLIUWQU-GXTWGEPZSA-N 272.348 2.100 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1cccc(C)n1)CCO2 107720716 OILYMNQKIISQBS-BRWVUGGUSA-N 288.391 2.324 30 40 CEEB COCCN(CC(C)C)C(=O)c1cccc(C#N)c1 55464237 MLWRGBAPNZZMQZ-UHFFFAOYSA-N 260.337 2.303 30 40 CEEB CN(CCCc1n[nH]c(N)c1C#N)c1nc2ccccc2o1 44974938 MBKRCQURHAGYDF-UHFFFAOYSA-N 296.334 2.074 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)NCCc1ccccc1 48909196 MEEGUSDMVSUVAK-ZDUSSCGKSA-N 259.353 2.420 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(OCC)nc1 96005758 RKGIZTLSYZIGPL-UHFFFAOYSA-N 284.381 2.067 30 40 CEEB CCCCCN1CC(=O)N[C@H]1c1cc(C#N)cs1 97052875 HFZDFAHHFLPBRI-CYBMUJFWSA-N 263.366 2.240 30 40 CEEB C#CCNC(=O)c1c(F)cc(Br)cc1F 94715826 LDJFZVKLOKMDFZ-UHFFFAOYSA-N 274.064 2.090 30 40 CEEB N#Cc1ccc(CN2CCC(OC[C@H]3CCOC3)CC2)o1 97108597 XBPXFTRHPORLEB-ZDUSSCGKSA-N 290.363 2.169 30 40 CEEB COc1ccc(Cn2c(=O)n(C)c3ccccc32)cc1C#N 95442449 PRJKHVYKDMVYAK-UHFFFAOYSA-N 293.326 2.269 30 40 CEEB C/N=C1/S/C(=C\c2cc3ccccc3nc2O)C(=O)N1C 408989304 TWAXUMXWSCIGJD-BAOZAAMPSA-N 299.355 2.472 30 40 CEEB Cc1nc(N)nc(Cc2ccc(Cl)cc2)c1C#N 223698229 OGYJKNFYPSTWAJ-UHFFFAOYSA-N 258.712 2.483 30 40 CEEB CC[C@H](C)n1c(C#N)cc(N)c1O[C@@H](C)COC 225877013 KVUPDHZYYSNXOH-UWVGGRQHSA-N 251.330 2.327 30 40 CEEB COC(=O)[C@@H](NCC#N)c1ccc(Cl)cc1Cl 96502187 HKTMFWRJBIXSNQ-JTQLQIEISA-N 273.119 2.321 30 40 CEEB CC(=O)N[C@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1 98018553 HFPJPSVBOQFTMS-LBPRGKRZSA-N 277.755 2.317 30 40 CEEB N#C/N=C(/NCCc1ccccc1)NCc1ccco1 255187588 FMTFNQYBRNLAPB-UHFFFAOYSA-N 268.320 2.039 30 40 CEEB Cc1ncsc1C(=O)NCc1cccc(C#N)c1 46580165 HYAJVFRKWLQQDK-UHFFFAOYSA-N 257.318 2.253 30 40 CEEB Cc1cc(C)n(/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 198417 YASIPATWVIQSKT-RQZCQDPDSA-N 296.286 2.127 30 40 CEEB CCn1nnnc1/N=C(\O)c1cccc(OC(C)C)c1 514962 OIESKPWBVCNUML-UHFFFAOYSA-N 275.312 2.117 30 40 CEEB CC(C)CNC(=S)N/N=C\C=C\c1ccc([N+](=O)[O-])o1 17314156 AJULFXWZGVZMBT-WYXAIAQXSA-N 296.352 2.307 30 40 CEEB C=C(C)CNC(=O)Nc1ccc(S(C)(=O)=O)c(C)c1 157696048 RCQQZCJCWFNDGG-UHFFFAOYSA-N 282.365 2.096 30 40 CEEB Cc1cnccc1O[C@H]1CCN(c2cccnc2C#N)C1 1889092455 KHVDZVLPQUILHY-ZDUSSCGKSA-N 280.331 2.314 30 40 CEEB N#Cc1cccc2[nH]nc(I)c12 14986024 ASELKRKBVMZMSK-UHFFFAOYSA-N 269.045 2.039 30 40 CEEB C=CCOCc1noc2c1CN(C(=O)C1(F)CCC1)CC2 1565547276 OXFBUEDMKQCBGL-UHFFFAOYSA-N 294.326 2.154 30 40 CEEB Cc1cc(C)n(/N=C/c2cccs2)c(=O)c1C#N 116634 AOQNMWIYQMEJHC-OVCLIPMQSA-N 257.318 2.281 30 40 CEEB C=C[C@@H](C)NC(=O)N1CCO[C@@H](Cc2ccccc2)C1 96494030 FIDSLVDZJYGUKI-HIFRSBDPSA-N 274.364 2.214 30 40 CEEB O=C1Nc2ncccc2N/C1=C\C(=O)c1ccc(F)cc1 100959363 KGSXFJVLELFBJJ-WQLSENKSSA-N 283.262 2.352 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1cccs1 100230044 OECXUCUSQUVKMW-NKLZOVCRSA-N 298.367 2.135 30 40 CEEB N#C[C@H](c1ccccc1Br)N1CCOCC1 37356985 JDBWNHVPBRFVGZ-GFCCVEGCSA-N 281.153 2.346 30 40 CEEB in-vitro N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)cc1 3474619 MRGHVTWLNWYKCQ-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB C=CCNC(=O)[C@H](C)OC(=O)c1cccc(-n2cccc2)c1 7191468 QYLBVKTUISLVBX-ZDUSSCGKSA-N 298.342 2.325 30 40 CEEB C=CCOC1CCN(C(=O)CC[C@@H]2CCCO2)CC1 84638164 JCERMIASNQNNNX-ZDUSSCGKSA-N 267.369 2.139 30 40 CEEB N#Cc1cc(NS(=O)(=O)C[C@H]2CCCCO2)ccc1F 76937295 GINXWATUEINDLW-GFCCVEGCSA-N 298.339 2.008 30 40 CEEB CCOC(=O)[C@]1(C(C)C)CCN(c2ccc(C#N)nc2)C1 225546350 XSHBPUWAAXMLJE-MRXNPFEDSA-N 287.363 2.369 30 40 CEEB C[C@@H](Cn1cccn1)NCc1ccc(C#N)cc1F 49076201 MOJKYUYPUVLNFC-NSHDSACASA-N 258.300 2.072 30 40 CEEB Cn1cccc1/C=N\n1c(S)nnc1-c1ccccc1 1245350 VQZBHYGCFNKMGP-GDNBJRDFSA-N 283.360 2.455 30 40 CEEB O=C1N[C@@H](c2cccc(F)c2)C(C(=O)c2ccco2)=C1O 4901629 OPSWHRMTOMYRDP-LBPRGKRZSA-N 287.246 2.285 30 40 CEEB CN(C(=O)[C@@H](C#N)C(=O)c1ccoc1)c1ccccc1 101093422 VYTWWJYOJPHPQS-ZDUSSCGKSA-N 268.272 2.265 30 40 CEEB O=C1C=C(Nc2cccnc2)c2ccccc2/C1=N/O 102947680 PSTVZDIZGVDIRQ-SDXDJHTJSA-N 265.272 2.296 30 40 CEEB N#Cc1ccc(CNc2ccc3nnc(C4CC4)n3n2)cc1 96459003 XBDBBIMMBMERHF-UHFFFAOYSA-N 290.330 2.485 30 40 CEEB Cc1ccc(S(=O)(=O)NN=C2[C@@H]3C=C[C@@H]2CC3)cc1 104100583 NVKRYXMICWMYNB-VXGBXAGGSA-N 276.361 2.225 30 40 CEEB CC[C@@H](CC(=O)N1CCOC[C@@H]1C#N)c1ccccc1 81739789 WMXHHHJZNLBUCY-ZFWWWQNUSA-N 272.348 2.321 30 40 CEEB CC(C)CCC(=O)[C@H](C#N)C(=O)NCc1ccccc1 48540732 BKLBOKRFSSQDQG-AWEZNQCLSA-N 272.348 2.448 30 40 CEEB N#CCN1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 66845136 MNIBCEVVFLVHLS-GFCCVEGCSA-N 254.692 2.376 30 40 CEEB C[C@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)[C@H](C)CO1 71840975 WSDUHBRMKKVSNZ-KGLIPLIRSA-N 296.374 2.488 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1C 71900169 SUUSYWCJUWVTDK-KBPBESRZSA-N 287.319 2.215 30 40 CEEB CC[C@@H](CNS(=O)(=O)CC#N)c1ccc(Cl)cc1 95439824 LWLFIFGAMKCIMT-JTQLQIEISA-N 286.784 2.277 30 40 CEEB CC(C)(C)OC(=O)Nc1ccc(C#CC(=O)O)cc1 71261454 IWPWMPXSIIFJKW-UHFFFAOYSA-N 261.277 2.470 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1cccc(F)c1 225876148 ZIVWHPABBMJVOO-UHFFFAOYSA-N 289.310 2.155 30 40 CEEB CCOC[C@@H](O)CSc1nc(C)cc(C)c1C#N 193783959 ATERFJXLSUAHIU-LLVKDONJSA-N 266.366 2.060 30 40 CEEB C[C@@H](CNS(=O)(=O)CCCC#N)c1ccsc1 96444326 KIOHRGIKKIAODQ-JTQLQIEISA-N 272.395 2.075 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccc(C#N)c1 96186255 YZCZGJFPKLRJQX-IAGOWNOFSA-N 295.386 2.310 30 40 CEEB C=CCNC(=O)C1CCN(c2nc3ccccc3n2C)CC1 12221692 VILQDLHLQZAPHN-UHFFFAOYSA-N 298.390 2.092 30 40 CEEB C[C@@H]1CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1cccnc1 20731019 PFDMAVWKBOUZNU-SDBXPKJASA-N 297.318 2.296 30 40 CEEB N#Cc1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1 11371296 AIOPXPKVCQPOPV-UHFFFAOYSA-N 297.358 2.145 30 40 CEEB C[C@H]1CSCCN1c1ccc(C#N)cc1[N+](=O)[O-] 172374946 OLIBZCWVRZJCFR-VIFPVBQESA-N 263.322 2.408 30 40 CEEB O=C1N[C@H](c2ccccc2)/C(=C(\O)c2ccccc2)C1=O 102801678 BITSMZYGIYDZCB-SXWSKBOKSA-N 279.295 2.396 30 40 CEEB C#Cc1cccc(NCc2cc(=O)n3ccsc3n2)c1 23901940 AHLQCSWDAJGGEL-UHFFFAOYSA-N 281.340 2.349 30 40 CEEB C[C@H]1COCCN1CCCOc1ccc(C#N)cc1 35775926 LLJDUTSNKYDZQR-ZDUSSCGKSA-N 260.337 2.048 30 40 CEEB C[C@H](CC#N)N(C)C(=O)c1ccc(N2CCCC2)nc1 78420082 FGSFLWYNNQIMAD-GFCCVEGCSA-N 272.352 2.056 30 40 CEEB C[C@@H](C#N)Sc1nnc(Cc2cccs2)n1C 5579776 KPRYSFDWBGBTPZ-QMMMGPOBSA-N 264.379 2.472 30 40 CEEB C=CCNC(=O)CNc1ccc(Br)c(C)c1 9366180 YCKUKBOAOUOVCT-UHFFFAOYSA-N 283.169 2.472 30 40 CEEB CC(C)n1cnnc1CCNC(=O)Nc1cccc(C#N)c1 72289122 GBRZNXIYEBCFSZ-UHFFFAOYSA-N 298.350 2.095 30 40 CEEB C=C[C@@H](C)[C@@H](NCc1cccc(F)c1)C(=O)OC 521393935 XXNWSSTXFBVOSE-ZWNOBZJWSA-N 251.301 2.279 30 40 CEEB COc1cc(C(C)=O)ccc1[S@@](=O)CCCC#N 123548939 JJJXAFFZVQKANW-GOSISDBHSA-N 265.334 2.309 30 40 CEEB CS(=O)(=O)c1cc(Cl)c(C#N)c(Cl)c1 199551557 TYCMTIXOZADSDK-UHFFFAOYSA-N 250.106 2.269 30 40 CEEB C[Si](C)(C)C#C[C@H](O)C[S@](=O)c1ccccc1 195767751 QNQPBFFEHACGBI-LRDDRELGSA-N 266.438 2.036 30 40 CEEB N#Cc1c(-c2cc([N+](=O)[O-])ccc2Cl)noc1N 226099573 UAUHDADHFIZAOG-UHFFFAOYSA-N 264.628 2.357 30 40 CEEB COc1ccc(Cn2nc(C3CC3)c(C#N)c2N)cc1 225847619 NSWPENDNRKXRDO-UHFFFAOYSA-N 268.320 2.271 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1ccccc1OCCOC 69369835 GYAMGZXBEHWDDU-CYBMUJFWSA-N 290.363 2.334 30 40 CEEB N#CCSc1nnnn1-c1ccc(Br)cc1 71258023 GPVPWXUCXDFQJD-UHFFFAOYSA-N 296.153 2.040 30 40 CEEB CN1/C(=C\C=N/NC(N)=S)C(C)(C)c2ccccc21 17421258 OUCGHHBRDRHMIP-FNOQKXNMSA-N 274.393 2.117 30 40 CEEB COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@@H]3N(C)CC2 31291696 PNJUPRNTSWJWAX-ZDUSSCGKSA-N 297.354 2.266 30 40 CEEB biogenic,in-man COc1ccc(-c2[nH]c3ncnc(N)c3c2C#N)cc1 1422284 SVEIOOZIARCCQM-UHFFFAOYSA-N 265.276 2.087 30 40 CEEB Cc1cc(C)cc(N(CCC#N)C(=O)Cn2ccnc2)c1 53898535 GCTUSYNHEDWJER-UHFFFAOYSA-N 282.347 2.447 30 40 CEEB C=CCC(=O)OCC(=O)Nc1ccccc1Cl 3234153 KQLVCFXCYRDQAO-UHFFFAOYSA-N 253.685 2.398 30 40 CEEB Cc1ccccc1CN1CCN(CCCC#N)CC1 48343574 CRJQMXSCOBNPGB-UHFFFAOYSA-N 257.381 2.416 30 40 CEEB C=C(Cl)CN(CC(N)=O)[C@@H]1CCc2ccccc21 69583330 JIAHBGFAIXOIAV-CYBMUJFWSA-N 264.756 2.214 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 6537079 WNWVWIDLNDEJFC-UWVGGRQHSA-N 278.333 2.449 30 40 CEEB N#Cc1c(NC(=O)[C@H]2CCCO2)sc2c1CCC2 4932666 GLAIDUFYJCPSKN-SNVBAGLBSA-N 262.334 2.226 30 40 CEEB N#Cc1ccc(CN2CCc3ccccc3[C@@H]2C(N)=O)cc1 69632686 QSYUBQQKMQDHNT-QGZVFWFLSA-N 291.354 2.143 30 40 CEEB COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@]31CCN(C)C2 15250926 QENVUHCAYXAROT-WMLDXEAASA-N 285.343 2.059 30 40 CEEB in-vitro C[C@H](OC(=O)c1ccn2cncc2c1)C(C)(C)C#N 97034360 INISOTUAYBOBMK-JTQLQIEISA-N 257.293 2.429 30 40 CEEB CC(C)(CC(=O)Nc1ccc(F)c(C#N)c1)C(=O)O 78813888 SVFFBQFMVJPOBO-UHFFFAOYSA-N 264.256 2.137 30 40 CEEB N#Cc1cccc(NC(=O)N[C@@H]2CCCc3cn[nH]c32)c1 95967440 QIMVXZZXIAMTDN-CYBMUJFWSA-N 281.319 2.480 30 40 CEEB CC1(C)OB(c2ccc3c(c2)OC(F)(F)O3)OC1(C)C 170022348 MSZIPJYFAVSSNT-UHFFFAOYSA-N 284.067 2.307 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1[C@H](C)CCC[C@H]1C 35074982 MOTGQRKAMWOHKT-KFWWJZLASA-N 267.413 2.429 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1cccc(Cl)c1 218621173 LGYYSRLORZCBTI-SDDRHHMPSA-N 272.753 2.056 30 40 CEEB C=C1C[C@H](NC(=O)OCc2ccccc2)[C@H](C(=O)OC)C1 199750903 GGCLQRQLUORGAH-KGLIPLIRSA-N 289.331 2.421 30 40 CEEB N#Cc1c(C2CC2)nn(Cc2ccc(F)cc2)c1N 225842473 HIPDBKNCVRHJCT-UHFFFAOYSA-N 256.284 2.402 30 40 CEEB C/N=C(/N)N1CCO[C@H](c2cccc(C(F)(F)F)c2)C1 97229892 HXQWBCLIWMDBDU-NSHDSACASA-N 287.285 2.023 30 40 CEEB C=CCNc1nn(-c2ccccc2CC)nc1C(=O)O 256049181 YQPUFJHZKHIJAY-UHFFFAOYSA-N 272.308 2.126 30 40 CEEB C[C@H]1CCC[C@@H](C)N1N[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345252 CUUTVEXDJZAFRI-CMCSAAFASA-N 251.374 2.383 30 40 CEEB O=C(N=C1NCCCCCN1)c1ccccc1Cl 45440 UVYDDDRTQQXHQL-UHFFFAOYSA-N 265.744 2.199 30 40 CEEB CC1(C)OB([C@@H](N)Cc2ccc(F)cc2)OC1(C)C 203629147 YLQBALFFKUBXBZ-LBPRGKRZSA-N 265.137 2.327 30 40 CEEB O=C1CS/C(=N\N=C\c2ccccc2C(F)(F)F)N1 12375289 INGKEJAPBNAZRG-PJQLUOCWSA-N 287.266 2.258 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1cc(F)cc(F)c1 28663355 KZVAFBIKIRDQAI-AWEZNQCLSA-N 281.306 2.431 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@H]12 100500341 BJSOAUZECWKNAA-CUSKEPPUSA-N 254.127 2.112 30 40 CEEB N#Cc1ccccc1COC(=O)CN1CCCCCC1=O 11875543 CEJIODMBNNSQCQ-UHFFFAOYSA-N 286.331 2.004 30 40 CEEB O=C(/C=C/N1CCOCC1)c1ccc(Br)cc1 441170 YIKYTGQGOSEFFC-AATRIKPKSA-N 296.164 2.478 30 40 CEEB C=CCOc1ccc(/C=C2/NC(C)=C(C(=O)OC)C2=O)cc1 3908622 FNIKLJXIJKVHOL-GXDHUFHOSA-N 299.326 2.212 30 40 CEEB Cc1cnn(C2CN(Cc3ccc(F)cc3C#N)C2)c1 70040875 BDIWLDRHNHMUAA-UHFFFAOYSA-N 270.311 2.259 30 40 CEEB C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1ccncc1 4587299 VGUZEDKENZHZHW-RQZCQDPDSA-N 289.302 2.347 30 40 CEEB C[C@H](C1CC1)N(CCC#N)C(=O)Cc1cccnc1 71910556 XVCIAKAIPPUELJ-GFCCVEGCSA-N 257.337 2.165 30 40 CEEB CN(C)[C@@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 97145419 GYPABYFEIMHFEU-CHWSQXEVSA-N 274.324 2.361 30 40 CEEB c1csc(C/N=C(/NCC2CC2)NC[C@@H]2CCCO2)c1 78808763 QGPZXCGKTRPWOU-ZDUSSCGKSA-N 293.436 2.372 30 40 CEEB CCC(=O)NCCNc1nc2ccc(C)cc2cc1C#N 35311775 ZAXZJKNMJSDVMF-UHFFFAOYSA-N 282.347 2.353 30 40 CEEB CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(CC)CC1 225869625 CAZVSKISZXRJMI-LBPRGKRZSA-N 275.400 2.055 30 40 CEEB COC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1Br 199820807 SWZLOSFMAQIGEX-UHFFFAOYSA-N 299.080 2.210 30 40 CEEB C[C@@]1(CNC(=O)C2(C#N)CCCC2)CCCC[C@@H]1O 96450841 KYZLXNIZNKRNMA-JSGCOSHPSA-N 264.369 2.128 30 40 CEEB N#CC1(C#N)[C@H](c2ccccc2Cl)[C@@]1(C#N)C(=O)O 15080738 OHTSDMSZBHUTHG-GWCFXTLKSA-N 271.663 2.065 30 40 CEEB C/C(CCC(=O)O)=N/Nc1ccccc1[N+](=O)[O-] 16136666 CVPZUTAMAKDLDO-WQLSENKSSA-N 251.242 2.247 30 40 CEEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccncc1 16953766 ZEQWONXUBKVZIL-VBKFSLOCSA-N 289.360 2.093 30 40 CEEB FC(F)(F)C1(C(F)(F)F)COB(c2ccccc2)O1 169807978 UUMHDOBWIUIPDE-UHFFFAOYSA-N 283.964 2.292 30 40 CEEB CC1(C)OB(c2ccccc2-n2cccn2)OC1(C)C 203595174 NTWDCPOBDXYIDN-UHFFFAOYSA-N 270.141 2.172 30 40 CEEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(OC)cc1C 154706760 YMPWKVIZZWJVCX-UHFFFAOYSA-N 290.363 2.367 30 40 CEEB C[C@@H](NC(=O)CSCC#N)c1ccc(F)cc1F 31545251 CQOWFXNXOJEPIT-MRVPVSSYSA-N 270.304 2.399 30 40 CEEB C=C(C)CNC(=S)N1CCN(c2ccc(F)cc2)CC1 6158570 HDHBHSGIHPETOL-UHFFFAOYSA-N 293.411 2.398 30 40 CEEB CCN1CCN(/C(S)=N/CCc2ccccc2)CC1 8672014 KQJJNZGVYUVWHJ-UHFFFAOYSA-N 277.437 2.152 30 40 CEEB N#CCSc1nnc(C2CC2)n1Cc1ccco1 47822434 KODSUSDSAYARQW-UHFFFAOYSA-N 260.322 2.412 30 40 CEEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1O 409105688 KDEJVCWPEXDJJC-OVCLIPMQSA-N 288.263 2.150 30 40 CEEB Cc1csc([C@@H]2CN(c3ccc(C#N)cn3)CCO2)n1 65458277 ODBFVCMHLJLHFB-LBPRGKRZSA-N 286.360 2.296 30 40 CEEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCCC1 7786128 ARUUMYZDJWIXDA-UHFFFAOYSA-N 263.728 2.246 30 40 CEEB CC1(C)CN(CC(F)(F)F)CCN1CCCC#N 95986115 QWSVGNCDJKJNKH-UHFFFAOYSA-N 263.307 2.249 30 40 CEEB CSC[C@H](CCO)Nc1ncc(C#N)cc1Cl 77236932 ABHPOIGCWDCIPS-VIFPVBQESA-N 271.773 2.133 30 40 CEEB C#CCNC(=O)N1CCSC[C@@H]1c1ccccc1 98010236 HBSZNZGOMIUGEG-CYBMUJFWSA-N 260.362 2.119 30 40 CEEB N#Cc1c(N)nc(S)c(C(N)=S)c1-c1ccccc1 95117531 GXCUOFNTXAFDNW-UHFFFAOYSA-N 286.385 2.125 30 40 CEEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(F)c(F)c2)C1=O 36748323 QTVQCUKITYDZNL-HFVKVNHUSA-N 281.262 2.019 30 40 CEEB N#Cc1cccc(N2CCC[C@H](COc3cnccn3)C2)n1 2298183854 MERHYTGCHDXUOA-ZDUSSCGKSA-N 295.346 2.039 30 40 CEEB N#Cc1ccccc1OCC(=O)NC(=O)Nc1ccccc1 15800946 VCRWFBJYICTWSC-UHFFFAOYSA-N 295.298 2.285 30 40 CEEB Brc1ccc(NC[C@@H]2CO2)c(NC[C@H]2CO2)c1 1099584 OVKWFGZLYWMSHW-ZJUUUORDSA-N 299.168 2.071 30 40 CEEB CCOC(=O)[C@H](C#N)[C@@H](C#N)c1ccc(OC)c(OC)c1 1706086 MABKLJOAFUUOFK-NWDGAFQWSA-N 288.303 2.014 30 40 CEEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1 6480958 RNGGDQGPILKTQU-JGVFFNPUSA-N 288.299 2.274 30 40 CEEB C#CCNC(=O)c1cccnc1Oc1ccccc1 2543521 AQHDBQHPEGETAW-UHFFFAOYSA-N 252.273 2.237 30 40 CEEB CN1C(=O)/C(=N/Nc2ccccc2)c2ccccc21 103699581 NVCNNXBWDJPMGC-SAPNQHFASA-N 251.289 2.479 30 40 CEEB CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@@](C)(O)[C@H](O)C1 34265092 QJOWFYQIUZMPRY-CTHBEMJXSA-N 252.354 2.236 30 40 CEEB endogenous,in-man Cc1cccc(NC(=O)[C@H](C#N)C(=O)c2ncoc2C)c1 105756966 RMJLYCHAUOUDML-GFCCVEGCSA-N 283.287 2.253 30 40 CEEB CC[C@@H](CC(=O)N1CCOC[C@H]1C#N)c1ccccc1 81739795 WMXHHHJZNLBUCY-DZGCQCFKSA-N 272.348 2.321 30 40 CEEB CN(C)c1ccc(/C=C/C(=O)c2cnn(C)c2)cc1 6276443 JHTGVWYVUUMTRF-RMKNXTFCSA-N 255.321 2.382 30 40 CEEB CC/C(=N\OC(C)=O)c1ccc(OC(C)=O)c(OC)c1 4550131 LJRGQNKRGGSPEV-NTCAYCPXSA-N 279.292 2.298 30 40 CEEB N#Cc1cccc(S(=O)(=O)Oc2ccc(F)cc2)c1 9337876 LVEHWKUTIPZJAH-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1O 19814350 XPQRYAAEEVHBLQ-CHHVJCJISA-N 288.263 2.150 30 40 CEEB Cc1sc(NC(=O)Cn2ccnc2)c(C#N)c1C 84061929 FRYPGRSSKGVKLM-UHFFFAOYSA-N 260.322 2.072 30 40 CEEB CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1ncccc1C#N 72268342 JDCKZONTHGSVKJ-HUUCEWRRSA-N 298.390 2.323 30 40 CEEB C#CCOc1ccccc1OC(=O)c1cccc(C(N)=O)c1 78657895 WBKNUOVQCKCOKX-UHFFFAOYSA-N 295.294 2.017 30 40 CEEB N#C[C@]1(NC(=O)c2cc3ccccn3c2)CCSC1 78964597 YWFONQNREGTKLZ-CQSZACIVSA-N 271.345 2.068 30 40 CEEB C[C@](C#N)(CCc1ccccc1)NC(=O)c1ccc(=O)[nH]c1 78914573 TWTJJHJUVAKSGQ-QGZVFWFLSA-N 295.342 2.020 30 40 CEEB COc1ccc(C[C@H](C)CN=C(N(C)C)N(C)C)cc1 95976101 MGNICCFWITUGLF-ZDUSSCGKSA-N 277.412 2.353 30 40 CEEB C(=N/c1cccnc1)\c1ccc(N2CCOCC2)o1 409019528 JPZYKXGIZKADRT-LFIBNONCSA-N 257.293 2.262 30 40 CEEB CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N(C)C)cc1 33409669 IQYYFCXHTHNHFW-RVDMUPIBSA-N 282.347 2.268 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1C 48621081 NPBIOVXNSQIQIC-OIBJUYFYSA-N 298.320 2.204 30 40 CEEB CC[C@@H](C(=O)NCC#CCN1CCCC1)c1ccccc1 75164633 ZTRJJPZXWICWIX-QGZVFWFLSA-N 284.403 2.396 30 40 CEEB CC(=O)[C@@H]1C[C@H]2C=C[C@@H]1N(C1=CC(=O)CC(C)(C)C1)C2=O 5663700 ISROALZUZCDQRQ-UGFHNGPFSA-N 287.359 2.252 30 40 CEEB COc1ccc(Cl)cc1/C=C\C=N\NC(N)=S 16920172 OZLGFEAVCPFLRM-ROCRGOPSSA-N 269.757 2.181 30 40 CEEB Cc1cc(=O)oc2c(C(=O)/C=C\N(C)C)c(O)ccc12 17175530 JJTLJZHFERKBLE-SREVYHEPSA-N 273.288 2.065 30 40 CEEB Cc1ccsc1[C@H](O)CNC(=O)c1cccc(C#N)c1 70635630 IPXNNQYHXLOMJC-CYBMUJFWSA-N 286.356 2.392 30 40 CEEB CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2 20230120 VSXGXGUMPCSONU-UHFFFAOYSA-N 271.364 2.402 30 40 CEEB CC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 3846707 WUTYHTAHLPCSRI-BPUTZDHNSA-N 270.332 2.120 30 40 CEEB CC(C)[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4860345 SAXXWQJHVLCOKN-BHTHQVBYSA-N 298.346 2.479 30 40 CEEB CCN(C[C@@H]1CCOC1)C(=O)Nc1ccc(C#N)cc1 32934693 ZPSNZVXDIBPOLN-ZDUSSCGKSA-N 273.336 2.449 30 40 CEEB Cc1ccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cn1 47342972 RMGSZGJVWYLLRE-UHFFFAOYSA-N 280.291 2.206 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1ccc2c(c1)OCO2 42296073 XGXJOLXNXVUAHS-JTQLQIEISA-N 260.293 2.037 30 40 CEEB CO/N=C/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1 3125102 IEBIFELWPXHXRK-JQTXPAQKSA-N 281.743 2.356 30 40 CEEB N#Cc1ccc(F)c(CN2CCC3(CC2)OCCO3)c1 28079076 ARYZGPYPSCHVPB-UHFFFAOYSA-N 276.311 2.036 30 40 CEEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccncc1 8231576 LBEJUIHUALNXLH-LLVKDONJSA-N 251.289 2.444 30 40 CEEB CN(CC(=O)N(C)C(C)(C)C#N)c1c(F)cccc1F 49001464 HUGFSQHVMVPILX-UHFFFAOYSA-N 281.306 2.162 30 40 CEEB CCN(CC#N)C(=O)CCc1c[nH]c2ccccc12 49426970 DEPZZNCORYKSSA-UHFFFAOYSA-N 255.321 2.473 30 40 CEEB CCCCN/C(N)=N/C[C@@H](c1ccc(OC)cc1)N(C)C 69808937 NJMXEYFODWUGRY-HNNXBMFYSA-N 292.427 2.002 30 40 CEEB O=C1/C(=N/O)c2ccccc2N1CCOc1ccccc1 96817302 UYRJZEPEJHYQBO-BMRADRMJSA-N 282.299 2.291 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C\c1ccc([N+](=O)[O-])cc1 31760881 WULBEMGMONTWBY-SXGWCWSVSA-N 295.254 2.225 30 40 CEEB Cc1nc([C@@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)no1 72279208 OAUYQOOODFVFCU-GFCCVEGCSA-N 298.350 2.041 30 40 CEEB N#C[C@@H]1CN(C(=O)OCc2ccccc2)CCS1 199812523 FCKMVIODTYQXFG-GFCCVEGCSA-N 262.334 2.264 30 40 CEEB N#Cc1ncn(-c2cccc(Br)c2)c1N 257197702 GQWUYXQVGMPTOS-UHFFFAOYSA-N 263.098 2.089 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)c2ccncc2)cc1 15781420 ADPANZQEARRXOV-UHFFFAOYSA-N 276.317 2.084 30 40 CEEB CCOc1ccc(OCC)c(C(=O)/C=C(\O)C(=O)OC)c1 100969471 VJIJIUJGQFLBDO-LCYFTJDESA-N 294.303 2.282 30 40 CEEB CCCc1nnsc1C(=O)Nc1ncc(C#N)s1 56939494 UJJINRAQMOHSNV-UHFFFAOYSA-N 279.350 2.071 30 40 CEEB Cc1cccnc1NC(=O)[C@@H](C#N)C(=O)Nc1ccccc1 100738985 GYEYNAPTSJQZFE-ZDUSSCGKSA-N 294.314 2.107 30 40 CEEB C#CCNC(=O)c1ccnc(OCc2ccccc2)c1 52980685 BSVIIAVCOVISIZ-UHFFFAOYSA-N 266.300 2.024 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@](C)(C=NO)[C@H](F)C1 309878086 XOKYQYAOCSZDMU-BXKDBHETSA-N 260.309 2.432 30 40 CEEB C=CCn1c(C)nnc1S[C@H](C(N)=O)c1ccccc1 10277838 MHEBWEHLGNPJKQ-LBPRGKRZSA-N 288.376 2.091 30 40 CEEB CC(=O)N1CCC(Nc2c(F)cc(C#N)cc2F)CC1 58225075 MYQNBNACLUVSEH-UHFFFAOYSA-N 279.290 2.259 30 40 CEEB Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(C#N)c1 10516506 BCGMXEHZIFDTJZ-UHFFFAOYSA-N 282.347 2.480 30 40 CEEB Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1 69350306 CYQYMEHBJVZLMC-UHFFFAOYSA-N 278.377 2.309 30 40 CEEB CC[C@H](Oc1ccccc1C)C(=O)NC[C@@H](C)C#N 96454323 ORVDXDCBROROSJ-AAEUAGOBSA-N 260.337 2.428 30 40 CEEB CCc1nc([C@H]2CCCN(c3ncccc3C#N)C2)no1 72279234 FFBDSPSBICBYOD-LBPRGKRZSA-N 283.335 2.283 30 40 CEEB COC(=O)[C@@H](NCC#N)c1ccc2ccccc2c1 97084112 ZFYCVMVESQDKNS-AWEZNQCLSA-N 254.289 2.167 30 40 CEEB CCCCn1c(C#N)cc(N)c1O[C@H](C)COC 225876945 PMAUTLRSJNPVDP-SNVBAGLBSA-N 251.330 2.156 30 40 CEEB CCCn1nc(OCc2ccccc2)c(C#N)c1N 225830719 OQFDUPOLJDFNMV-UHFFFAOYSA-N 256.309 2.326 30 40 CEEB O=C1N/C(=N\O)S/C1=C\c1ccc(Cl)cc1 6191810 ZSHPOCMEVKCXBL-YVMONPNESA-N 254.698 2.289 30 40 CEEB O=C(/C=N\Nc1ccccc1)Nc1ccccc1C(=O)O 12368739 JJYMOGJBZMCAQK-YBEGLDIGSA-N 283.287 2.421 30 40 CEEB COC(=O)CC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1 4430032 MMVRUJGSIMWCOO-LCYFTJDESA-N 265.269 2.336 30 40 CEEB CCOC(=O)c1ccc(/N=C2\SCC(=O)N2CC)cc1 100267067 LSHQMTNKBJVOCM-PFONDFGASA-N 292.360 2.446 30 40 CEEB C[C@@H](NC(=O)c1cccs1)C(=O)Nc1cccc(C#N)c1 11374003 AMIVYCTWMJSRMC-SNVBAGLBSA-N 299.355 2.377 30 40 CEEB C=C1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CO 6361687 FLSZGRFUOQOYAF-ABAIWWIYSA-N 282.343 2.162 30 40 CEEB COCCCn1cnnc1SCc1ccc(C#N)cc1 43464307 QBUFFBHMEWKXDF-UHFFFAOYSA-N 288.376 2.479 30 40 CEEB Cc1ccc(-c2cc3c(=O)n(CC#N)ccn3n2)c(C)c1 57352083 DTHGIUZWWSTBLD-UHFFFAOYSA-N 278.315 2.303 30 40 CEEB CCCCNC(=S)N/N=C/c1cccc(OCC)c1O 13597869 CSRANEGMEUXBAD-MHWRWJLKSA-N 295.408 2.389 30 40 CEEB CC1(C)C[C@]2(C)Oc3cc(C#N)c(C#N)cc3N2C(=S)N1 66087411 BGMXJVZJTQUUDP-HNNXBMFYSA-N 298.371 2.402 30 40 CEEB C/C(=N\NC(=S)NC(C)C)c1ccc(C#N)cc1 5560658 RQOVTWZTHMHRKT-MHWRWJLKSA-N 260.366 2.155 30 40 CEEB N#Cc1ccc(NC(=O)c2ccnc(F)c2)cc1C#N 72292741 IGMKEVFSCCICIT-UHFFFAOYSA-N 266.235 2.216 30 40 CEEB C=CC[C@H](C)NC(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1 97230161 LPFIAXSZONRFAA-QWRGUYRKSA-N 293.333 2.229 30 40 CEEB C=CCCC(=O)NC[C@@H]1COC2(CCC(C)CC2)O1 95991677 KNMQPWFQBVCREJ-JVWICGRDSA-N 267.369 2.391 30 40 CEEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3nccs3)C2)C1 96048201 NLOSDCHJZOORRG-ZFWWWQNUSA-N 294.420 2.469 30 40 CEEB N#Cc1nccnc1N[C@H]1CCO[C@H]1c1ccccc1 96447467 ZPYHDUCLLJJFMT-JSGCOSHPSA-N 266.304 2.290 30 40 CEEB C=CCNc1nn(-c2cc(C)ccc2C)nc1C#N 256048551 UIMAUIZQEQACBV-UHFFFAOYSA-N 253.309 2.354 30 40 CEEB CN(C)C(=O)O/N=C(\C#N)c1ccc(Cl)cc1 255190840 ZWXJDUQBXUQJRW-GXDHUFHOSA-N 251.673 2.266 30 40 CEEB O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)ON=C1CCCCC1 254488083 PNBKPFSEHWMYCD-YRRQLQLVSA-N 277.320 2.373 30 40 CEEB N#Cc1cccc(N[C@H]2CCCN(CC(F)(F)F)C2)n1 295725819 VFVNMFHHLCNGGQ-NSHDSACASA-N 284.285 2.392 30 40 CEEB CC(=O)/C(=C\Nc1cccnc1)C(=O)C(F)(F)F 100038635 ILPYURMXGSBYCX-RMKNXTFCSA-N 258.199 2.098 30 40 CEEB O=C1Nc2ccccc2/C1=N/Nc1ccccc1[N+](=O)[O-] 5093001 IDXLIYHMYGCOKM-UHFFFAOYSA-N 282.259 2.363 30 40 CEEB C[C@@]1(COc2ccccc2OC[C@]2(C)CO2)CO1 5665495 MRLXKWKTAIIUDP-ZIAGYGMSSA-N 250.294 2.022 30 40 CEEB Cc1nc(N2C[C@H](C)O[C@H](C)C2)c(C#N)c(C)c1[N+](=O)[O-] 13633390 NFHCFEHFYKOOHE-DTORHVGOSA-N 290.323 2.092 30 40 CEEB N#Cc1cccnc1N1CC[C@@H](COc2ccc(F)cn2)C1 1889091764 VRJLHXZZCCZBAC-GFCCVEGCSA-N 298.321 2.393 30 40 CEEB CS[C@@H](CO)[C@H](C)Nc1ccc(F)cc1C#N 89598391 QTTHIPUPKLDJRV-UFBFGSQYSA-N 254.330 2.222 30 40 CEEB Cc1oc(-c2ccsc2)nc1CC(=O)N[C@@H](C)C#N 69452663 WYCWZUDQNGLJJB-QMMMGPOBSA-N 275.333 2.282 30 40 CEEB COc1cc(/C=N/O)cc(Br)c1OC(C)=O 2762920 SQFCKONDMYZWPZ-LFYBBSHMSA-N 288.097 2.191 30 40 CEEB Cc1ncc2c(n1)CCC[C@@H]2NC(=O)c1cccc(C#N)c1 72242686 FURTZHAQXIFMRG-INIZCTEOSA-N 292.342 2.464 30 40 CEEB Cc1cc(N2CCOCC2)nc(NCc2ccco2)c1C#N 71279287 CMMOSZVFKZYDGP-UHFFFAOYSA-N 298.346 2.303 30 40 CEEB CC(C)(C#N)CCCSc1nnc(C(F)(F)F)n1N 84325898 QFNNITGVTHCQGS-UHFFFAOYSA-N 293.318 2.433 30 40 CEEB C#CCNC(=O)N[C@@H](C)c1nc(C(C)(C)C)cs1 78604440 LTPLLNAPXSEXBJ-VIFPVBQESA-N 265.382 2.434 30 40 CEEB C=C(C)COc1cccc(NC(=O)N(C)CCO)c1 78801425 IYMHXEJZWAVBNI-UHFFFAOYSA-N 264.325 2.098 30 40 CEEB CCc1nnc(S)n1/N=C/c1cc2c(cc1C)OCO2 408860480 WONJYDJNDHDPEA-MKMNVTDBSA-N 290.348 2.049 30 40 CEEB N#CCC1(COC(=O)c2cnn(-c3ccccc3)n2)CC1 96442766 MRWLJDMYWDHBOH-UHFFFAOYSA-N 282.303 2.118 30 40 CEEB N#Cc1cccc(C(=O)OCc2ccc3nn[nH]c3c2)c1 96409076 BBYOEYMNRWNIGX-UHFFFAOYSA-N 278.271 2.187 30 40 CEEB C[C@@H]1CCCCN1C(=O)COC(=O)c1ccc(C#N)cc1 3474327 WJOWAGDZHAMSST-GFCCVEGCSA-N 286.331 2.116 30 40 CEEB Cc1nc2ncnn2c(Nc2ccccc2C#N)c1C 4897952 CXWSUYWCYSVNSX-UHFFFAOYSA-N 264.292 2.356 30 40 CEEB CCN(CC(=O)N(C)Cc1ccccc1)C[C@@H](C)C#N 60038341 LWRNJOTYBYTAJO-AWEZNQCLSA-N 273.380 2.127 30 40 CEEB COc1ccc(-c2ccnn2-c2ncc(C#N)cn2)cc1 3125214 PZFCIPSZZGOLJS-UHFFFAOYSA-N 277.287 2.210 30 40 CEEB N#Cc1ccc(C(=O)CSc2cccc[n+]2[O-])cc1 3298091 BEZQLTQDHHFPMV-UHFFFAOYSA-N 270.313 2.167 30 40 CEEB CCN1C[C@H](CN(C)CCC#N)Oc2ccccc21 58283230 ORQMDVYHFYLLRR-ZDUSSCGKSA-N 259.353 2.119 30 40 CEEB COc1ccc(-n2cnnc2SCCC#N)cc1 3405823 IGGMWGNJGOQDFA-UHFFFAOYSA-N 260.322 2.282 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc([N+](=O)[O-])cc1 3535137 HICNGRLWKAHDMA-CQSZACIVSA-N 291.307 2.028 30 40 CEEB N#Cc1ccc(N[C@H]2CCc3[nH]ncc3C2)c([N+](=O)[O-])c1 69631551 IUNWFGGDLAKDEQ-NSHDSACASA-N 283.291 2.159 30 40 CEEB N#Cc1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1 19472241 CJXYKZNNQVWEDC-UHFFFAOYSA-N 282.322 2.419 30 40 CEEB in-vitro Cc1nc(C)n(C[C@@H]2CCCN(c3ncccc3C#N)C2)n1 69697881 BYYYLRPKPPNUIH-CQSZACIVSA-N 296.378 2.078 30 40 CEEB CCNC(=S)N/N=C/c1cccn1-c1ccccc1F 33782838 BFJBJHCAWYSSHC-LICLKQGHSA-N 290.367 2.434 30 40 CEEB N#Cc1ccc(C(=O)N2CC[C@@H](Oc3ccncc3)C2)cc1 121170249 NHIFYEPEODNGBR-MRXNPFEDSA-N 293.326 2.247 30 40 CEEB CC#CCNC(=O)Nc1cccc(OC[C@H]2CCCO2)c1 186579884 FYIBOBULPWWAHB-OAHLLOKOSA-N 288.347 2.389 30 40 CEEB Cc1[nH]c2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1C 199488261 ORYFYWWXQOGEHV-UHFFFAOYSA-N 272.157 2.479 30 40 CEEB CC[C@@H](/C(=N/O)c1cccc(C)c1)S(=O)(=O)CC 96524619 XHRSDRMCXRDWAT-FWJVZWRSSA-N 269.366 2.387 30 40 CEEB C#CCN1CCN(C(=O)C[C@H](C)CCc2ccccc2)CC1 95389965 PIEJMFPBNVVKFL-QGZVFWFLSA-N 298.430 2.423 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 5574377 ROMZKHRNOQGZJK-UHFFFAOYSA-N 266.366 2.246 30 40 CEEB Cc1oc(NC(=O)CN2CCC[C@@H](C)C2)c(C#N)c1C 25948610 XGUWDVUEDLRCOD-SNVBAGLBSA-N 275.352 2.439 30 40 CEEB N#Cc1cccc(OCc2ccc(C(N)=O)cc2)c1 40474144 ALQJDFLXTFEOCK-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB Cc1ccc(C#N)cc1NC(=O)N(C)Cc1cnn(C)c1 69485068 JRMGIOMGTUUAFD-UHFFFAOYSA-N 283.335 2.264 30 40 CEEB CCC[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 100814910 ZCONBBWTQITBLX-UZWIWUQPSA-N 272.308 2.089 30 40 CEEB CSC(=N\N=C/c1ccc(N(C)C)cc1)/N=C/N(C)C 104244995 LULOPAIKRWPJLJ-SEDRELJTSA-N 291.424 2.395 30 40 CEEB CC[C@@H](CC#N)NC(=O)c1cc(Br)cn1C 54184111 NKKZIHLELJGCIB-VIFPVBQESA-N 284.157 2.210 30 40 CEEB C#Cc1cccc(NC(=O)CNC(=O)c2ccccc2)c1 23388658 TZTYUCSLQKFFGH-UHFFFAOYSA-N 278.311 2.036 30 40 CEEB C=CCNCc1ccc(OCc2nc(C)no2)c(OC)c1 35287256 FTLLFAZKWCWDGU-UHFFFAOYSA-N 289.335 2.241 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1 3316905 ZUWHLFVYDFFGOQ-UHFFFAOYSA-N 286.331 2.118 30 40 CEEB Cc1cc(C)n(C[C@@H](C)CNC(=O)c2ccc(C#N)cc2)n1 48331541 HNLMWGNHSGIXRN-LBPRGKRZSA-N 296.374 2.438 30 40 CEEB O=[N+]([O-])c1cccc(N/N=C/c2ccc(O)c(O)c2)c1 6948610 ODCWNAYUENOEAX-RIYZIHGNSA-N 273.248 2.452 30 40 CEEB CC(C)CC(=O)/N=C(\N)Nc1nc2ccccc2o1 15962800 NDAVQZZDMXTZRZ-UHFFFAOYSA-N 260.297 2.127 30 40 CEEB CC(=O)OCc1c(Br)cccc1C#N 72191315 JTQPRMQJQCNENN-UHFFFAOYSA-N 254.083 2.384 30 40 CEEB COCCN/C(=N/C1CC1)NCC1(c2ccccc2)CC1 72271830 DJDQJKGCKKRLHQ-UHFFFAOYSA-N 287.407 2.062 30 40 CEEB COCc1nn(Cc2ccccc2Cl)c(N)c1C#N 225839321 GXTSRCYEJQAZAZ-UHFFFAOYSA-N 276.727 2.185 30 40 CEEB CCCn1nc(OCc2ccccc2OC)c(C#N)c1N 225830974 DRQQLRSNJNAIAJ-UHFFFAOYSA-N 286.335 2.335 30 40 CEEB FC(F)(F)[C@@H](OC[C@@H]1CO1)c1ccc2c(c1)OCCO2 95096005 RRJGCQDITQOQDN-CABZTGNLSA-N 290.237 2.477 30 40 CEEB C=CCN1CCN(C(=O)c2cccn2C)Cc2cccnc21 96198885 XAVAEWSUHISBNQ-UHFFFAOYSA-N 296.374 2.069 30 40 CEEB Cc1nnc(NCCN2CCC(C)CC2)c(C#N)c1C 48559927 JVWZBLVREXGHMR-UHFFFAOYSA-N 273.384 2.109 30 40 CEEB COCOc1cccc(F)c1B1OC(C)(C)C(C)(C)O1 1083799938 BBOUNOWCFNTWLD-UHFFFAOYSA-N 282.120 2.108 30 40 CEEB N#Cc1ccc(SCCCNc2ncccn2)nc1 68772693 HPLGNXLXPZRFQH-UHFFFAOYSA-N 271.349 2.338 30 40 CEEB CCOc1ccccc1/C=N/n1c(C)nnc1S 5410275 PQYLXZRSXFSSIU-MDWZMJQESA-N 262.338 2.156 30 40 CEEB C[C@H](Cc1ccco1)NS(=O)(=O)c1cccc(C#N)c1 26881696 MYRSSOGVFBOBEG-LLVKDONJSA-N 290.344 2.061 30 40 CEEB C=C(C)CN1CN(C2CCCCC2)CNC1=S 12363779 DLDXVYBJTNMBHV-UHFFFAOYSA-N 253.415 2.302 30 40 CEEB Cc1ccc(N/N=C2/CCCNC2=O)c(Br)c1 100477189 WJHHTFWGVUINRJ-WJDWOHSUSA-N 296.168 2.435 30 40 CEEB COCc1cc(O)n2c(nc3ccccc32)c1C#N 2432774 OJCMQTNDWCGLGQ-UHFFFAOYSA-N 253.261 2.211 30 40 CEEB CCN(CC)[C@H](C)CNC(=O)Nc1cccc(C#N)c1 40526256 XZXWVZJTDJBOKI-GFCCVEGCSA-N 274.368 2.410 30 40 CEEB C=CCNC(=O)CCc1nc(-c2ccc(C)cc2)no1 7949532 ZNVCUKSFXJLTQE-UHFFFAOYSA-N 271.320 2.280 30 40 CEEB CC1CCN(CC(=O)NC2(C#N)CCCCC2)CC1 32831207 SYXUTOCIDWEKGG-UHFFFAOYSA-N 263.385 2.061 30 40 CEEB N#Cc1cccc(OCc2ccc(C(N)=O)cc2[N+](=O)[O-])c1 32837600 VNAWSHGDTFRWPO-UHFFFAOYSA-N 297.270 2.144 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1C[C@H](C)C[C@@H](C)C1 28295154 CAFOVVIQRMNLMA-RBSFLKMASA-N 267.413 2.144 30 40 CEEB O=c1[nH]c(N/N=C/c2ccccc2O)nc2ccccc12 4095082 UVPNAUZBMHUDLX-CXUHLZMHSA-N 280.287 2.075 30 40 CEEB CSc1nc(NCCO)c(C#N)c(-c2ccccc2)n1 8844198 QWDOAMVTNDFKIE-UHFFFAOYSA-N 286.360 2.141 30 40 CEEB N/C(=N/OCc1nc(-c2ccoc2)no1)c1ccsc1 78805685 PHUCMDIMEVQHKN-UHFFFAOYSA-N 290.304 2.228 30 40 CEEB C=CCNC(=O)c1ccc(-c2ccc(=O)[nH]c2)s1 72243020 COSLSNSTTURABU-UHFFFAOYSA-N 260.318 2.019 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C2\CCCCN2C)cc1 136701752 ITJDLTLGOBEJBE-BUHFOSPRSA-N 266.366 2.198 30 40 CEEB N#Cc1ccc(N2CCS(=O)CC2)cc1C(F)(F)F 49692823 OYDCVUALNLSPIG-UHFFFAOYSA-N 288.294 2.146 30 40 CEEB C/C(=C/CC1=C(O)C(=O)c2ccccc2C1=O)C(=O)O 17427128 ITNJARCOGNQSPR-VURMDHGXSA-N 272.256 2.299 30 40 CEEB Cc1ccc(CNC(=O)C(=O)Nc2ccccc2C#N)cc1 4583615 KESOLICJMYYAOD-UHFFFAOYSA-N 293.326 2.122 30 40 CEEB COc1ccc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)cc1 6646779 UCUZGKFUHBYNMG-AWEZNQCLSA-N 288.372 2.221 30 40 CEEB Cc1ccccc1OCCN(N)C(=S)SCC#N 2334943 REVPCJCFUHQBPP-UHFFFAOYSA-N 281.406 2.091 30 40 CEEB N#Cc1cccc(NC(=O)CSC2=NCCS2)c1 3220943 GUECQTLSAGHHAI-UHFFFAOYSA-N 277.374 2.333 30 40 CEEB N#Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])o1 239970 VKAQQKVHMLUTEU-UHFFFAOYSA-N 257.205 2.312 30 40 CEEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1 105644844 JGFYASIAVAJUSL-QUUMWKKASA-N 284.315 2.119 30 40 CEEB N#Cc1cccc(C(=O)N(C[C@H]2CCOC2)C2CC2)c1 46936299 KMRGWOUBLJYASQ-CYBMUJFWSA-N 270.332 2.199 30 40 CEEB N#Cc1ccccc1S(=O)(=O)Nc1cccc2c[nH]nc12 24425353 VDKKSSWFXRFUBP-UHFFFAOYSA-N 298.327 2.235 30 40 CEEB O=C1c2cccc3cccc(c23)C(=O)C1(Cl)[N+](=O)[O-] 2275395 CUFTUHOHSMAZIS-UHFFFAOYSA-N 275.647 2.431 30 40 CEEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)C1CCCC1 48540709 MPKLLLVRQWQRIE-AWEZNQCLSA-N 270.332 2.202 30 40 CEEB N#Cc1cccc(CN2CCN(Cc3cscn3)CC2)c1 71826835 ZWNSMXCAOKQKNC-UHFFFAOYSA-N 298.415 2.333 30 40 CEEB CC(=O)Nc1cccc(-n2c(C)nnc2SCC#N)c1 32778969 ISSDZXIZTUVZJT-UHFFFAOYSA-N 287.348 2.150 30 40 CEEB Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCCCCC1 225872564 FZHBGXMMOGVZOC-UHFFFAOYSA-N 298.394 2.104 30 40 CEEB Cc1c(C#N)cnc2cc(OCc3ccccc3)nn12 225725570 GHBPOVVJIMHSAU-UHFFFAOYSA-N 264.288 2.488 30 40 CEEB N#Cc1nccnc1N[C@@H]1CCO[C@@H]1c1ccccc1 96447461 ZPYHDUCLLJJFMT-TZMCWYRMSA-N 266.304 2.290 30 40 CEEB C=CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 45911346 OCCYPTOFWKDLEV-UHFFFAOYSA-N 271.286 2.408 30 40 CEEB CC[C@@H](C#N)NC(=O)CCOc1cccc(C)c1C 65592072 XKUFEUNBTOWGID-ZDUSSCGKSA-N 260.337 2.491 30 40 CEEB O=COCC(F)(F)C(F)(F)C(F)(F)C(F)F 118058942 BRAQKVCFPCZLFB-UHFFFAOYSA-N 260.080 2.330 30 40 CEEB N#CCOC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 17255870 LIRHKGDYMVFDJJ-UHFFFAOYSA-N 281.695 2.111 30 40 CEEB CC(C)(C)C(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 575604961 DMKLIRNCZQMXOJ-ZDUSSCGKSA-N 287.363 2.369 30 40 CEEB CCCCOCCCNC(=O)c1cccc(C#N)c1 20885764 KIXDIMIKJSSUFU-UHFFFAOYSA-N 260.337 2.495 30 40 CEEB N#Cc1cccc(CN[C@@H]2c3ccccc3C[C@@H]2O)c1 67718550 CSSVTABKHQJKLM-DLBZAZTESA-N 264.328 2.306 30 40 CEEB N#Cc1ccccc1OCC(=O)NCc1ccc(F)cc1 3445103 YNCJWIINHQWELS-UHFFFAOYSA-N 284.290 2.393 30 40 CEEB N#Cc1c2sc(=O)sc2nc2sc(=O)sc12 4455977 AAHJHZUDHSAXRB-UHFFFAOYSA-N 284.368 2.226 30 40 CEEB Cc1nnsc1C(=O)OCc1ccc(C#N)cc1 6940685 KOBWGTWKWYZULO-UHFFFAOYSA-N 259.290 2.075 30 40 CEEB N#Cc1cccc(CS(=O)(=O)NC[C@@H]2CC=CCC2)c1 69654557 BDEDQOGRWMIHKW-CYBMUJFWSA-N 290.388 2.334 30 40 CEEB C#CCN1CCC(C(=O)N2CCC[C@@H]3CCC[C@@H]32)CC1 89261699 IPBJAJFEJWGYCR-HOCLYGCPSA-N 274.408 2.123 30 40 CEEB CCCN(CC1CC1)S(=O)(=O)c1ccc(C#N)cc1 42260155 KQNVFSXEPSSAJQ-UHFFFAOYSA-N 278.377 2.369 30 40 CEEB CC(C)n1cc(S(=O)(=O)Nc2cccc(C#N)c2)cn1 72239318 LNFRPBRWRYVCKI-UHFFFAOYSA-N 290.348 2.136 30 40 CEEB CC(C)N(C(=N)/N=C(\N)N(C(C)C)C(C)C)C(C)C 223068993 UGWYUWQXRMTTIT-UHFFFAOYSA-N 269.437 2.473 30 40 CEEB O=C(Cc1ccccc1Cl)NCC#CCN1CCCC1 85470549 HNHLEZYXUTVDBV-UHFFFAOYSA-N 290.794 2.098 30 40 CEEB Cc1cccc(N2CCCN(c3ncccc3C#N)CC2)n1 97096679 ZIBAFZZRAOYPHV-UHFFFAOYSA-N 293.374 2.373 30 40 CEEB COc1nc(-c2ccc(F)cc2)c(C#N)c(N)c1C#N 85409425 BRBDLZJQFYBRHH-UHFFFAOYSA-N 268.251 2.222 30 40 CEEB CC(C)(C)NC(=O)Nc1nnc(SCC#N)s1 4851509 FRWSMFDJOHVKLG-UHFFFAOYSA-N 271.371 2.074 30 40 CEEB Cc1nc([C@@H](c2ccc(F)cc2)C(C#N)C#N)c(O)[nH]1 5490226 LUHHGHQJJBJKCC-LBPRGKRZSA-N 270.267 2.358 30 40 CEEB CCOC(=O)CC(=O)c1sc(SC)c(C#N)c1N 1589221 IJWWDGMABDBYSX-UHFFFAOYSA-N 284.362 2.060 30 40 CEEB C#CC[N+]1(CC#CCCC[N+]2(CC#C)CCCC2)CCCC1 4692028 CXBSEWOKRUHLBO-UHFFFAOYSA-N 298.474 2.258 30 40 CEEB COC(=O)[C@@]1(C)[C@@H]2C[C@H]([C@H]3O[C@H]23)[C@H]1C(=O)c1ccccc1 101139327 MKYZMQHQZWVLQX-MGBPFJEPSA-N 286.327 2.082 30 40 CEEB N#C[C@]12CCCC[C@H]1C[C@H]1CCCC[C@]1(C#N)N2N 19169514 DJHOEOZXGCGNIG-LXTVHRRPSA-N 258.369 2.471 30 40 CEEB Cc1cc(NC(=O)c2ccc(F)cc2)n(CCC#N)n1 15593858 HHSUOVRCLASCAP-UHFFFAOYSA-N 272.283 2.497 30 40 CEEB CSc1nc(C(C)C)nc(C)c1C(=O)N(C)CC#N 80611094 UFIQZEROTQSTCP-UHFFFAOYSA-N 278.381 2.226 30 40 CEEB C#CCNc1ccc(C(=O)NCc2cccnc2)cc1 95080300 IJTZFBIEHQXDMC-UHFFFAOYSA-N 265.316 2.057 30 40 CEEB in-vitro C=CCSc1nc(O)c2c(C(=O)OC)cc(C)nc2n1 78788518 GSKIPKGBXBQPPS-UHFFFAOYSA-N 291.332 2.104 30 40 CEEB CC(C)(CSc1cc(C#N)ccn1)CS(C)(=O)=O 95432678 QYNRBYBHHLLIMX-UHFFFAOYSA-N 284.406 2.116 30 40 CEEB COc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cn1 31342663 XXVYWFBEVMZBQI-NVNXTCNLSA-N 272.264 2.444 30 40 CEEB C=CCNC(=S)Nc1cccc(C(=O)OC)c1C 44663019 YCAZIIPUZJASLE-UHFFFAOYSA-N 264.350 2.254 30 40 CEEB C=CC[C@H](C)NC(=O)N[C@H]1CCO[C@H](C2CC2)C1 97378509 PJDNTBWIKHJFEJ-DRZSPHRISA-N 252.358 2.208 30 40 CEEB N#Cc1cccc(CNc2cccc(NC(=O)CO)c2)c1 96482857 KOPSZUHEUVKLBK-UHFFFAOYSA-N 281.315 2.101 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@]2(c3cccnc3)O[C@@H]2C1 252492080 MBWGSEWCBMBZNO-DOMZBBRYSA-N 276.336 2.317 30 40 CEEB CC1(C)OB(c2ccc(Br)cn2)OC1(C)C 169969156 IEIMZGXYHAJOOT-UHFFFAOYSA-N 283.962 2.143 30 40 CEEB O=C1Nc2cccnc2N/C1=C\C(=O)c1ccccc1 5590794 JJKHTRGCDWIIHK-XFXZXTDPSA-N 265.272 2.212 30 40 CEEB CCOC(=O)C/C(C)=N/[C@@H](C(=O)O)c1ccccc1 5854884 KPESVSQIGRIMDY-QQFZQELXSA-N 263.293 2.226 30 40 CEEB C[C@@H]1CCCCN1CC(=O)NC1(C#N)CCCCC1 40460833 UDLLEHVYSCSKRU-CYBMUJFWSA-N 263.385 2.203 30 40 CEEB COc1ccccc1N/N=C\c1c(CO)cnc(C)c1O 73250428 HJWVAZPGRSCCPK-IUXPMGMMSA-N 287.319 2.043 30 40 CEEB O=CC1([C@H](O)C2SCCCS2)SCCCS1 1755031 WXWPFALNLAQILY-MRVPVSSYSA-N 296.504 2.309 30 40 CEEB COc1ccc(C(=O)/C=C/c2csnn2)c(OC)c1 45745642 MXPGZAIOKUVAJJ-ZZXKWVIFSA-N 276.317 2.451 30 40 CEEB Cc1nnc(NCCc2cccnc2)c(C#N)c1C 29524164 ZSBQBAHYGMEWFH-UHFFFAOYSA-N 253.309 2.015 30 40 CEEB C=CCOc1ccccc1N/N=C(\Cl)C(=O)OC 104215711 JQURRSJFIBHYQJ-PTNGSMBKSA-N 268.700 2.389 30 40 CEEB N#Cc1cccc(COc2cccc(-n3cnnn3)c2)c1 14196501 GNAMTHNBYSMCLC-UHFFFAOYSA-N 277.287 2.113 30 40 CEEB CCCCC[C@H]1C[C@H](CC/C(C)=N/NC(N)=S)C(=O)O1 4610508 SSXGUTVJNGFHEM-ATARQRRYSA-N 299.440 2.488 30 40 CEEB N#Cc1ccccc1OCC(=O)N1CCCCCC1 9602554 YGJOWQJBKKZZBK-UHFFFAOYSA-N 258.321 2.340 30 40 CEEB Cc1csc(NC(=O)[C@@H](C#N)c2nc(C)cs2)n1 89705287 XJDCVHQEBUWSJG-MRVPVSSYSA-N 278.362 2.462 30 40 CEEB O=C(NO)[C@@H]1Cc2ccccc2N1c1ccccc1 217595898 FKRVZQUZSVSWKE-AWEZNQCLSA-N 254.289 2.255 30 40 CEEB C=C(COc1cccc(Br)c1)C(=O)O 69906848 OYDLJKXVIHCGGK-UHFFFAOYSA-N 257.083 2.469 30 40 CEEB CC[C@@](C)(C#N)NC(=O)c1ccc(OC)c(OC)c1 40357277 IFYUPVAJWWZQIF-AWEZNQCLSA-N 262.309 2.126 30 40 CEEB Oc1ccccc1/C=N\n1c(S)nnc1C(F)(F)F 453423 IEWOTCLDQOULNQ-RZNTYIFUSA-N 288.254 2.173 30 40 CEEB N#Cc1ccc(Oc2nnnn2-c2ccccc2)cc1 3430192 PSBJIBDJYNNXCM-UHFFFAOYSA-N 263.260 2.326 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 5161812 FXXHPQUJYKEZOI-VGOFMYFVSA-N 287.235 2.344 30 40 CEEB CCN(CCC#N)c1cc(NC(C)=O)ccc1OC 5316486 GMJYHCWSTTTWRT-UHFFFAOYSA-N 261.325 2.394 30 40 CEEB CC(=O)Oc1ccc(OC(C)=O)c2c1C[C@]1(C)O[C@]1(C)C2 17041690 CDBJEHMGTGCJRB-IYBDPMFKSA-N 290.315 2.183 30 40 CEEB C=CCCC(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1 1888843354 DRNZYIBMBWLLPK-UHFFFAOYSA-N 299.296 2.371 30 40 CEEB NC1=C([N+](=O)[O-])[C@@H](c2ccccc2)C2=C(CCCC2=O)O1 481890 KXAQQNNZSGOHNB-LBPRGKRZSA-N 286.287 2.212 30 40 CEEB CN(C)C[C@@H](C#N)[C@H](O)c1ccccc1Br 20283380 JVEBGQMITZZSBU-SKDRFNHKSA-N 283.169 2.184 30 40 CEEB in-vitro C=CCNS(=O)(=O)c1cc(C)c(OCC)c(C)c1C 36638826 CSNPJTGCTWVRJY-UHFFFAOYSA-N 283.393 2.475 30 40 CEEB CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1C#N 4262578 WXLXUCMLKPVBAN-LBPRGKRZSA-N 290.319 2.283 30 40 CEEB N#C[C@H](C(=O)/C=C/c1ccccc1)C(=O)NCc1ccco1 103502287 HLNYBYFZBFMIBI-XVJNWHFHSA-N 294.310 2.318 30 40 CEEB N#C[C@@H](C(=O)c1cc(F)cc(F)c1)C(=O)N1CCCCC1 103502513 HWMDAYVDLBPFJX-ZDUSSCGKSA-N 292.285 2.300 30 40 CEEB N#C[C@@H](Sc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1 5763585 AJVOEQYFUQCGJM-SECBINFHSA-N 261.266 2.070 30 40 CEEB N#Cc1nccnc1N1CCC[C@H](Nc2ccccc2)C1 89845691 YVDFIBSEWAMEDT-AWEZNQCLSA-N 279.347 2.429 30 40 CEEB Cc1ccc(S(=O)(=O)OCC(C)(F)F)cc1 72266196 BGVKNJJJJWLQRH-UHFFFAOYSA-N 250.266 2.356 30 40 CEEB in-vitro CC(C)S(=O)(=O)CCCOc1cccc(F)c1C#N 95438641 HQYJBKJMIVXSOG-UHFFFAOYSA-N 285.340 2.289 30 40 CEEB CCN1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 225823470 QHJOHFKRSAQTKV-UHFFFAOYSA-N 270.332 2.378 30 40 CEEB N#Cc1cc(Br)cc(/C=C/C(=O)O)c1 83324706 CXSZZIXYTTUSPS-OWOJBTEDSA-N 252.067 2.419 30 40 CEEB C[C@H](O)[C@@H](C)SCCOc1cccc(C#N)c1 96430274 GXRUSBWZEOJFLZ-WDEREUQCSA-N 251.351 2.440 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC3CC3)CC2)n1 77524865 ZORXOKAIAXPXRW-UHFFFAOYSA-N 298.390 2.065 30 40 CEEB C=CCNc1nn(-c2cc(C)cc(C)c2)nc1C#N 256046107 CRWLWSRNBSJZAD-UHFFFAOYSA-N 253.309 2.354 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1 253374074 LBPRTRBULJQNKG-XIRDDKMYSA-N 288.391 2.264 30 40 CEEB CS(=O)(=O)/N=C(\O)CCSc1ccccc1 48478915 CYEJBBFFHDJCGM-UHFFFAOYSA-N 259.352 2.085 30 40 CEEB C[C@H](O/N=C(/N)c1cccs1)C(=O)Nc1ccccc1 67769006 WRRPUOSWNGOPIY-JTQLQIEISA-N 289.360 2.412 30 40 CEEB Cc1cc(=O)[nH]c(O)c1C(=O)/C=C/c1ccccc1 17021210 AERVWHPEQNPOSK-BQYQJAHWSA-N 255.273 2.285 30 40 CEEB COC(=O)CCC(=O)[C@H](C#N)c1nc2ccccc2s1 1613802 BGZWTAZDKYHWGV-VIFPVBQESA-N 288.328 2.426 30 40 CEEB CCCOc1ccc(C(=O)/C=C(\O)C(=O)OC)cc1 100010663 UFEXNUGUIRKNFA-LCYFTJDESA-N 264.277 2.273 30 40 CEEB Cc1c(NC2CCC(O)CC2)cc(C#N)cc1[N+](=O)[O-] 42109458 BJZPMLPOQKHIJK-UHFFFAOYSA-N 275.308 2.490 30 40 CEEB O=C(NCC#Cc1ccccc1)c1ccc2[nH]cnc2c1 57531718 AXLSKQPHMKAOBA-UHFFFAOYSA-N 275.311 2.344 30 40 CEEB C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2 6270233 MTOAUEAVMNQCJU-MHWRWJLKSA-N 255.277 2.299 30 40 CEEB O=C1Nc2ccccc2/C1=N\Nc1ncnc2ccccc12 4536805 DPCFAYCPCUXQFQ-UHFFFAOYSA-N 289.298 2.398 30 40 CEEB C=CCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C 5736853 NPXLGXRMPFLHRH-UHFFFAOYSA-N 276.365 2.384 30 40 CEEB COc1c(-c2ccccc2)nc(C#N)c(C#N)c1N 19816120 CEAWJHSYQKVINQ-UHFFFAOYSA-N 250.261 2.083 30 40 CEEB N#CCCN(CC1CC1)S(=O)(=O)c1ccccc1F 78440995 MSCZASVNSHFHAN-UHFFFAOYSA-N 282.340 2.140 30 40 CEEB CC[C@H](C)Oc1ccccc1/C=N/NC(=S)NC 408600939 HMISUXZQXLOUGA-CNOAHFENSA-N 265.382 2.292 30 40 CEEB Cc1ccccc1NC(=O)NCC#CCN1CCCC1 75164698 XBMJZUFAKBEWDG-UHFFFAOYSA-N 271.364 2.216 30 40 CEEB C[C@](O)(CNC(=O)C1(C#N)CCCC1)c1ccsc1 80892015 XLZMXWKAGZGJSA-ZDUSSCGKSA-N 278.377 2.156 30 40 CEEB COc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1F 642814266 BJOQOIUSXCEZEY-UHFFFAOYSA-N 270.084 2.273 30 40 CEEB Oc1cccc(C=NNC(=S)NCc2ccccc2)c1 16480025 LEUSSOKCJPPUST-UHFFFAOYSA-N 285.372 2.390 30 40 CEEB C=CCNC(=O)c1c(Cl)nc(C)c([N+](=O)[O-])c1C 2601327 KYDHMEBWSNRUMP-UHFFFAOYSA-N 269.688 2.176 30 40 CEEB CCc1nc(C#N)c(N/N=C/c2ccc(O)c(OC)c2)o1 15226420 GEQIUTUKSGAJIQ-LZYBPNLTSA-N 286.291 2.269 30 40 CEEB Cc1ccc(N2CCN(CCOCCC#N)CC2)cc1 1760283 JGVGWPYMKCIELU-UHFFFAOYSA-N 273.380 2.047 30 40 CEEB CO[C@@H]1C=CC[C@](C#N)(c2ccccc2)C1(C#N)C#N 340767 WCBDLCSHSNTSSW-CABCVRRESA-N 263.300 2.456 30 40 CEEB COC(=O)C(C)(C)Sc1nc(C)ccc1C#N 12447440 KMFZJGSUXWWKHB-UHFFFAOYSA-N 250.323 2.305 30 40 CEEB C#CCN1CCC(C(=O)N2CCC[C@H]2c2ccncc2)CC1 57153613 RAWCJJVPBKTVAM-KRWDZBQOSA-N 297.402 2.090 30 40 CEEB CCN(CC#N)Cn1nc(-c2cccs2)[nH]c1=S 57995727 HJNGYRSCWPCQEE-UHFFFAOYSA-N 279.394 2.472 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccncc1 20638081 ZEJKCNBSVGTDNP-BXUZGUMPSA-N 289.298 2.113 30 40 CEEB CC(C)[C@@H](C#N)N1CCN(C(=O)C[C@H]2C=CCC2)CC1 58428971 ACXCQXAYHYXHOK-LSDHHAIUSA-N 275.396 2.035 30 40 CEEB CS[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459240 RHXFCSYBUQWHSM-LURJTMIESA-N 295.332 2.362 30 40 CEEB Brc1ccc2[nH]cc(/C=N/n3cnnc3)c2c1 7891938 MWLQEGZXCHTVMC-FZSIALSZSA-N 290.124 2.404 30 40 CEEB N#Cc1ccc(C(=O)NCCOc2ccccc2)cc1 14117618 VJZUMDGCWQZCLK-UHFFFAOYSA-N 266.300 2.367 30 40 CEEB COc1cc(C(=O)OCC#N)cc(Cl)c1OC 5429882 ALDFRQPTWJJXIT-UHFFFAOYSA-N 255.657 2.038 30 40 CEEB Cc1nn(Cc2csc(C(C)C)n2)c(N)c1C#N 89520862 QWDUPDJPXIHZQM-UHFFFAOYSA-N 261.354 2.274 30 40 CEEB CCO/C=N/c1c(C#N)cnn1Cc1ccccc1 39964245 QKELBZXZWRGDTG-LFIBNONCSA-N 254.293 2.499 30 40 CEEB C=CCN1C(=O)N/C(=C/c2cc(Cl)ccc2OC)C1=O 409139568 BCBMCYIYXBKQCZ-DHZHZOJOSA-N 292.722 2.427 30 40 CEEB C=CCNC(=O)CSCc1cc(F)cc2c1OCOC2 78602373 QHCHQMOFLPJFDR-UHFFFAOYSA-N 297.351 2.228 30 40 CEEB C[C@@H]1CCCC[C@@H]1OCCn1cnc(C#N)c1C#N 125951267 BPNWLVYLNOTHJT-RISCZKNCSA-N 258.325 2.222 30 40 CEEB C=CCNC(=S)Nc1cccc(C(=O)O)c1C 216928417 RMGZUJFTHPGIQO-UHFFFAOYSA-N 250.323 2.166 30 40 CEEB C=CCOC[C@H]1c2c(ncn2C(C)C)CCN1C(C)=O 96260299 RVFGVSDHCUKTSI-AWEZNQCLSA-N 277.368 2.112 30 40 CEEB C#CCNC(=O)N1CCC(Nc2cccc(C)c2)CC1 98013151 GANSVRNBMLXVSU-UHFFFAOYSA-N 271.364 2.214 30 40 CEEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1 260825892 MPKYRRFVBNDYRD-TZMCWYRMSA-N 288.395 2.357 30 40 CEEB COc1ccc(Br)cc1C[C@H](C#N)C(=O)O 585656319 PVMPWJDGEBWZDD-MRVPVSSYSA-N 284.109 2.225 30 40 CEEB CSC(SC)=C1C(=O)N[C@@H](Cc2ccccc2)C1=O 5707024 SRKYXIBTHKNCJQ-JTQLQIEISA-N 293.413 2.234 30 40 CEEB O=C1CSC(=S)N1/N=C/c1cc(Cl)ccc1O 16925890 VSNWSTIIJWEGDW-UUILKARUSA-N 286.765 2.240 30 40 CEEB C=CCOC1CC2(CCN(C(=O)CC3(O)CCC3)CC2)C1 1565556199 YQGMDOVFAIMPGG-UHFFFAOYSA-N 293.407 2.265 30 40 CEEB CC1(C)C=C(C(N)=O)C(C)(C)N1OC(=O)c1ccccc1 33601 DABMMQZEKAWJGO-UHFFFAOYSA-N 288.347 2.043 30 40 CEEB N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1Cl 3866184 YISVIKOTBAHCGS-UHFFFAOYSA-N 294.763 2.434 30 40 CEEB CCC[C@H](C#N)NC(=O)c1nc(SC)n2ccccc12 69451959 LQJKQSMRZAXBMW-SNVBAGLBSA-N 288.376 2.478 30 40 CEEB CC(C)OCCC(=O)N[C@@H](C#N)c1ccccc1F 71889072 CSUZEFZODFOJHK-ZDUSSCGKSA-N 264.300 2.322 30 40 CEEB CC(=O)Nc1cccc2c1CCN(c1ccc(C#N)cn1)C2 54125418 JJCZOMBWKRJHCR-UHFFFAOYSA-N 292.342 2.474 30 40 CEEB O=C(Cc1c(F)cccc1Cl)/N=C1/NCCS1 3422239 KMMBFOWGSLJXFZ-UHFFFAOYSA-N 272.732 2.241 30 40 CEEB N#Cc1ccccc1CN1CCCC[C@H]1Cn1cncn1 71876166 YUOVASNNJLCHEV-INIZCTEOSA-N 281.363 2.204 30 40 CEEB N/C(=N\CCCOCc1ccco1)NC1CCCCC1 71847218 DGSMLIDNJMYRJT-UHFFFAOYSA-N 279.384 2.423 30 40 CEEB CC(C)CCNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 65603650 YVSYFALFOAEXSA-UHFFFAOYSA-N 297.362 2.102 30 40 CEEB C#CC[C@@H](CC)NC(=O)Nc1ccc(C(N)=O)c(C)c1 97010132 YBBUNQDDRIIMST-LLVKDONJSA-N 273.336 2.017 30 40 CEEB N#Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9987498 YEOBFIWZVCOPPM-UHFFFAOYSA-N 264.350 2.123 30 40 CEEB C[C@H](OC1CCCCCC1)C(=O)NC1(C#N)CC1 89448576 WRMIXIJGDVENRO-NSHDSACASA-N 250.342 2.287 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1C[C@H](C)C[C@@H](C)C1 35074979 CAFOVVIQRMNLMA-KFWWJZLASA-N 267.413 2.144 30 40 CEEB C=CCN1CCC[C@@]12CCCN(c1ccc(C)nn1)C2 96071465 INSIWRZSLYTGEF-MRXNPFEDSA-N 272.396 2.406 30 40 CEEB C=CCNC(=O)Nc1ccc(C)c(O[C@@H]2CCOC2)c1 78785663 CRMBCSHLYHLAPU-CYBMUJFWSA-N 276.336 2.470 30 40 CEEB COc1cccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c1 18222893 OAGVUGCWJZHWMK-UHFFFAOYSA-N 294.358 2.199 30 40 CEEB COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1OC 5410229 CGKXGTLGVMBGGL-NTUHNPAUSA-N 278.337 2.149 30 40 CEEB C/C(=N\Nc1n[nH]c(=S)[nH]1)c1ccc2c(c1)OCO2 20608304 BNPWHOCRDXHAPU-AWNIVKPZSA-N 277.309 2.032 30 40 CEEB Cc1nc2n(n1)[C@@H](c1ccco1)C1=C(C[C@@H](C)CC1=O)N2 10339541 BTAKLODLQNBPKQ-CLAHSXSESA-N 284.319 2.448 30 40 CEEB C#CCNC(=O)c1ccc(CN(CC)C(C)C)cc1 69873713 HPZKUZQFZCIJFW-UHFFFAOYSA-N 258.365 2.280 30 40 CEEB CCOc1ccc(N2C(=O)CS/C2=N\C#N)cc1 101660090 QKTUGLIMJAFOMH-OWBHPGMISA-N 261.306 2.002 30 40 CEEB Cc1ccc(-c2nc(Cn3cnc(C#N)n3)co2)cc1 25582584 SJZBAVFWBORFLH-UHFFFAOYSA-N 265.276 2.162 30 40 CEEB N#Cc1cccc(COC(=O)c2cc([N+](=O)[O-])ccc2N)c1 12536728 VLLALQOZWZPQCL-UHFFFAOYSA-N 297.270 2.406 30 40 CEEB C=CCS(=O)(=O)CC(=O)Nc1ccc2ccccc2c1 57531532 XKPFKSMLUIIKMB-UHFFFAOYSA-N 289.356 2.379 30 40 CEEB N#Cc1ccc(COC(=O)CNC(=O)c2ccccc2)cc1 3259164 AYBZCBFTPSVNBC-UHFFFAOYSA-N 294.310 2.031 30 40 CEEB N#CCCNC(=O)CN(C1CC1)[C@@H]1CCc2ccccc21 58217645 JCRHVXYDUCCMEZ-MRXNPFEDSA-N 283.375 2.168 30 40 CEEB N#Cc1cccc(NC(=O)COC(=O)c2ccccc2O)c1 3310494 LOSPIMYOOPOZJA-UHFFFAOYSA-N 296.282 2.059 30 40 CEEB CCCCCCCCNC(=O)C(=O)N[C@@H](C)CC 408707356 NGXCDQBLNKGEAU-LBPRGKRZSA-N 256.390 2.378 30 40 CEEB N#CCc1ccc(OS(=O)(=O)c2cccc(C#N)c2)cc1 9365683 LTKTWUYEJWSZFT-UHFFFAOYSA-N 298.323 2.392 30 40 CEEB C=CCNC(=S)Nc1ccc(/C=C/C(=O)O)cc1 216929102 WOXHKGZCWSOFGT-VMPITWQZSA-N 262.334 2.257 30 40 CEEB C=CCOc1cccc(NC(=S)NCCCN(C)C)c1 225403156 NYXOCKHNNZNEKW-UHFFFAOYSA-N 293.436 2.490 30 40 CEEB N#Cc1ncn(Cc2noc(C3CCCCC3)n2)c1C#N 97379974 OLZNOTRALQGNQZ-UHFFFAOYSA-N 282.307 2.105 30 40 CEEB C=CCNc1nn(-c2ccc(Cl)cc2)nc1C(=O)O 256045835 BFCLUFPHUVODLA-UHFFFAOYSA-N 278.699 2.217 30 40 CEEB CC1(C)O[C@@H](C=O)[C@@H]2CC(=O)c3c(O)cccc3[C@]2(C)O1 5028862 YPAQTBZRNDBYEC-NKFCBESUSA-N 290.315 2.160 30 40 CEEB N#Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1 12732025 ZCTUFCKVVHWVPP-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB CN(/N=C\c1ccc2ccccc2c1)C1=NCCCN1 17258506 TUROTOFZYFQZNI-UNOMPAQXSA-N 266.348 2.455 30 40 CEEB Cc1ccnc(Br)c1B1OC(C)(C)C(C)(C)O1 169969045 QIHBUAJAHQDUJP-UHFFFAOYSA-N 297.989 2.452 30 40 CEEB N#Cc1cccc(C(=O)N[C@@H]2CCN(c3nccs3)C2)c1 206807845 ZTVBBOOTLQYZBQ-CYBMUJFWSA-N 298.371 2.023 30 40 CEEB C#CCNC(=O)CN(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1 30152391 XGMAUCJLKBVTPU-IUODEOHRSA-N 286.375 2.117 30 40 CEEB C=CCNC(=O)CN1CCCc2cc(F)cc(F)c21 36754078 XLZHTBBSBPVIIF-UHFFFAOYSA-N 266.291 2.020 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1N[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100988710 CUUTVEXDJZAFRI-HFBTVEMTSA-N 251.374 2.383 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(C)cc2)C(=O)O1 102500650 ZSJDOBVCASTQRL-KIUWMYQTSA-N 270.284 2.223 30 40 CEEB N#Cc1cnc(SCc2ccc(F)cc2)nc1N 9339294 HHHMAUBYPYIYCI-UHFFFAOYSA-N 260.297 2.362 30 40 CEEB CC1=C[C@H]2[C@H]1[C@@H]1C=C(C)[C@@H]2C(C#N)(C#N)C1(C#N)C#N 101045330 KMBOUEDZEUJQHZ-XUXIUFHCSA-N 260.300 2.452 30 40 CEEB Cc1ccccc1C(=O)O/N=C1/CCCc2nonc21 59488901 GYRBSMWKLVMLDV-PTNGSMBKSA-N 271.276 2.275 30 40 CEEB CC[C@H](NC(=O)NCCNc1ncccc1C#N)C(C)C 58168905 PRTHOWHBAFRRGL-ZDUSSCGKSA-N 289.383 2.099 30 40 CEEB CCC1(CC)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 12794259 FCIJFOITBPJJJF-UHFFFAOYSA-N 271.320 2.169 30 40 CEEB C=CCn1c(CC(=O)Nc2ccc(F)cc2)n[nH]c1=S 4739118 SOSXECMUJXEOSH-UHFFFAOYSA-N 292.339 2.447 30 40 CEEB N/C(=N\OC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1 5750133 LDVHDJUWTXMKJH-UHFFFAOYSA-N 291.307 2.339 30 40 CEEB C=CCN(Cc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1 66559419 ASCVICXNAMUEJD-MRXNPFEDSA-N 293.432 2.479 30 40 CEEB Cc1cc(=O)[nH]c(SCc2ccc(C#N)cc2)n1 8730526 ABWISZBNOPKFAA-UHFFFAOYSA-N 257.318 2.242 30 40 CEEB CC(C)C/C(N)=N\OCC(=O)N1[C@@H](C)CCC[C@H]1C 67385858 RLVYMDFNTBPECV-TXEJJXNPSA-N 269.389 2.111 30 40 CEEB C=C(C)CN1CCC(Nc2nc(C)ns2)CC1 96429436 CYTCITIODNWOFN-UHFFFAOYSA-N 252.387 2.299 30 40 CEEB C#Cc1cccc(NCC(=O)N2CCCC[C@H]2C)c1 72271157 RALFUJYYSAZBIQ-CYBMUJFWSA-N 256.349 2.481 30 40 CEEB C[C@@H](NC(=O)c1ccc(O)c(O)c1)c1cccc(C#N)c1 97050646 KXRGFWZJDVGCGR-SNVBAGLBSA-N 282.299 2.460 30 40 CEEB C[C@H](CC[S@](C)=O)Nc1ncc(C#N)cc1Cl 76092985 PCYOZIJEFJGXHK-CQLKUDPESA-N 271.773 2.176 30 40 CEEB Cc1cccc(S(=O)(=O)NC(C)(C)C#N)c1Cl 95995631 NFSLBKRYIRKKNV-UHFFFAOYSA-N 272.757 2.229 30 40 CEEB C=CCN1C(=O)N/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O 409141224 UPWFLEBTILAXSG-CSNJMMPQSA-N 297.358 2.388 30 40 CEEB C=C1C(=O)OC[C@@H]1C/C=C(\C)C[C@H]1C[C@@H](C)C(=O)O1 31163352 KFKSQOIZZRZEFC-GSIZNLNJSA-N 264.321 2.394 30 40 CEEB biogenic,in-vitro C=CCN1C(=O)CC[C@@]12CCCN(C[C@@H]1CCOC1)CC2 96217846 HACDIRBCFJOWBD-DOTOQJQBSA-N 292.423 2.056 30 40 CEEB CC(C)(C)OC(=O)c1ccc([C@@H](N)C#N)cc1F 299803623 IACBGZBTJWELOA-NSHDSACASA-N 250.273 2.304 30 40 CEEB CC1(C)COB(c2cc(Cl)c(O)c(Cl)c2)OC1 169807995 UOJVAXKSQOASMU-UHFFFAOYSA-N 274.940 2.467 30 40 CEEB N#C[C@@H](C(N)=O)c1nc2cc(Cl)ccc2s1 161413831 UHECOAPPYMYJSM-LURJTMIESA-N 251.698 2.042 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1 160685 WULBEMGMONTWBY-CXUHLZMHSA-N 295.254 2.225 30 40 CEEB N#Cc1cnn2c1N[C@@H](C1CC1)C[C@H]2C(F)(F)F 2526594 NQKLVNFSFNVPPZ-BDAKNGLRSA-N 256.231 2.452 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccccn2)SC1=S 4696572 QFNHOOBSLKWYKH-CSKARUKUSA-N 262.359 2.469 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1-n1nnc2ccccc21 268740 DCNPUSNTZXOJPE-UHFFFAOYSA-N 265.232 2.200 30 40 CEEB O=C1CS/C(=N/N=C/c2c(F)cccc2Cl)N1 1046130 FZMOFYNVMBFEMQ-YIXHJXPBSA-N 271.704 2.032 30 40 CEEB O=C(C[n+]1csc2ccccc21)c1ccc(O)c(O)c1 1685916 GQUHOIACQXLOJP-UHFFFAOYSA-O 286.332 2.483 30 40 CEEB N#Cc1ccc(NC(=O)C2=COCCO2)cc1Cl 58061696 RPPUVIHEPPILTQ-UHFFFAOYSA-N 264.668 2.038 30 40 CEEB C=CCN(CC=C)C[C@H](O)COCc1cccc(OC)c1 44866820 HOGZCXMDBHKVSG-INIZCTEOSA-N 291.391 2.247 30 40 CEEB N#Cc1cccnc1Nc1cnn(C[C@H]2CCCO2)c1 48564945 YTAUJAWKYYFAEW-CYBMUJFWSA-N 269.308 2.072 30 40 CEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 4218494 YGDTUUXGELOIDG-ZETCQYMHSA-N 261.668 2.063 30 40 CEEB in-vitro CN1C(=S)S[C@@H](/[N+]([O-])=C\c2ccco2)C1(C)C 4466793 UXHMDTJXXCDDLI-MRACZJACSA-N 270.379 2.277 30 40 CEEB C[C@H](Nc1nccnc1C#N)c1ccc(-n2cncn2)cc1 78732822 MDBVYOKGMNDIMF-NSHDSACASA-N 291.318 2.102 30 40 CEEB COCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1 225868281 SWJJNXDGBGHRTG-RYUDHWBXSA-N 276.384 2.071 30 40 CEEB CC[C@H]1NC(=O)N(CC#Cc2ccc(Cl)cc2)C1=O 85265382 COXZXSICPIGATG-GFCCVEGCSA-N 276.723 2.022 30 40 CEEB N#Cc1cccc(C(=O)NCc2cnn3c2CCCC3)c1 225610253 ABCLNFYWSVYXAV-UHFFFAOYSA-N 280.331 2.021 30 40 CEEB N#C[C@H](C(=O)CC[C@@H]1CCCO1)c1ccc(F)cn1 80418245 RZLIAMHOBMMNPT-RYUDHWBXSA-N 262.284 2.356 30 40 CEEB N#Cc1cccc(NC(=O)N2CCC[C@H](c3nc[nH]n3)C2)c1 96453049 NTEHKGMXZDLGEB-LBPRGKRZSA-N 296.334 2.088 30 40 CEEB Cn1cnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1 225074528 GTHMQPUEVWBNDJ-UHFFFAOYSA-N 284.168 2.386 30 40 CEEB C1=C(N/N=C/c2ccccc2)NNc2nc3ccccc3n21 366870 OJLWIYQXNBLKPI-LICLKQGHSA-N 290.330 2.346 30 40 CEEB CCOC(=O)[C@@H](C#N)/C=N\c1cccc(N(C)C)c1 104200471 FGDZIGZSOSOQSB-OKHBPPCESA-N 259.309 2.158 30 40 CEEB C#CCOc1ccc(C(=S)N2CCOCC2)cc1Cl 107899514 UTWBFHMTKRIUJE-UHFFFAOYSA-N 295.791 2.360 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 105644788 XMQYNGIQTXOMLA-SWBGEZJRSA-N 298.317 2.357 30 40 CEEB N#Cc1ccccc1NC(=O)[C@@H]1COc2ccccc2O1 5010841 VNIAEXNCCKYGLK-HNNXBMFYSA-N 280.283 2.337 30 40 CEEB Cc1cccc(C(=O)Nc2nnc(CC#N)s2)c1 6216836 PCILBHTXAZVURH-UHFFFAOYSA-N 258.306 2.165 30 40 CEEB CCN(CCC#N)S(=O)(=O)c1ccc(C)c(F)c1 65622545 DUBUZSOCRNNWSY-UHFFFAOYSA-N 270.329 2.058 30 40 CEEB COc1ccc(CNC[C@H]2CCCn3ccnc32)cc1C#N 83952975 SQQWWURNMLMEAS-CQSZACIVSA-N 296.374 2.431 30 40 CEEB CC(C)C[C@@H](C)OCCC(=O)N[C@]1(C#N)CCSC1 87233665 PZTJZQGROJWGQJ-OCCSQVGLSA-N 284.425 2.343 30 40 CEEB Cc1ccn(Cc2nc(-c3cccs3)no2)c(=O)c1C#N 97114962 ACKPLFMRLNSHPV-UHFFFAOYSA-N 298.327 2.188 30 40 CEEB C/C(=N/N1CCCCC1)c1ccc(-n2cncn2)cc1 95348636 ACPRKHINTKEPTI-AQTBWJFISA-N 269.352 2.477 30 40 CEEB CC(C)N(Cc1cc2c(s1)CCC2)S(=O)(=O)CC#N 95439627 RTPDQHVRCHNEHY-UHFFFAOYSA-N 298.433 2.301 30 40 CEEB NC(=S)N/N=C/c1ccc(Oc2ccccc2)o1 72228421 HGQAZZAGFZCHNA-RIYZIHGNSA-N 261.306 2.239 30 40 CEEB C=CCN1C(=O)CCc2cc(OCCC(=O)O)ccc21 218786696 BOKOLVRKCKLVPP-UHFFFAOYSA-N 275.304 2.005 30 40 CEEB CC(C)S(=O)(=O)/N=C(\O)c1occc1Br 83766041 ANHOYJILMDPZQX-UHFFFAOYSA-N 296.142 2.085 30 40 CEEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3ccncc3)C2)C1 96048222 MKNNWZQGPBVIOZ-SJORKVTESA-N 288.391 2.408 30 40 CEEB C=CCN1CCN(Cc2cnn(C)c2)Cc2ccc(C)nc21 96199054 QIDQMXOVSRLQPD-UHFFFAOYSA-N 297.406 2.132 30 40 CEEB C[C@@H]1CCC[C@@H](NCCC(=O)N(C)CCC#N)[C@@H]1C 97099560 HHVYUKXFFUNCPS-MGPQQGTHSA-N 265.401 2.163 30 40 CEEB C=CCNC(=O)c1ccc(Cl)c(C(=O)NCC=C)c1 255189927 TUESQKZBDJVIFM-UHFFFAOYSA-N 278.739 2.172 30 40 CEEB N#CCSCC(=O)N1CC[C@H]2CCCC[C@H]2C1 42381147 JQDZWELZGNZJEG-NEPJUHHUSA-N 252.383 2.282 30 40 CEEB CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(C#N)cn2)C1 114907782 ZOAWTNYZXQHFAM-LBPRGKRZSA-N 288.351 2.057 30 40 CEEB CCOC(=O)COC(=N)C(F)(F)C(F)(F)C(F)(F)F 17005399 UTKCLYLLDFWDFY-UHFFFAOYSA-N 299.142 2.376 30 40 CEEB Cc1nc(N2CCCCC2)c(C#N)c(C)c1[N+](=O)[O-] 19536845 RDEJFSFZIWXWKG-UHFFFAOYSA-N 260.297 2.469 30 40 CEEB Cc1cccc(N2C[C@H](/C(O)=N/c3ncn[nH]3)CC2=O)c1C 26263436 ZTTOPBPMKONJTO-LLVKDONJSA-N 299.334 2.063 30 40 CEEB COc1ccc(OCCNc2ccc(C#N)cn2)cc1 40480197 GSNLKEOEEDCFIX-UHFFFAOYSA-N 269.304 2.453 30 40 CEEB C[C@H]1CCNC[C@@H]1Nc1ncc(C#N)cc1Cl 577714319 JNJUOWWMEZBLFW-KWQFWETISA-N 250.733 2.017 30 40 CEEB Cc1ccc(NC(=O)C[n+]2ccccc2C)cc1[N+](=O)[O-] 3152757 JMEJHZUGYKWJTH-UHFFFAOYSA-O 286.311 2.138 30 40 CEEB Cc1c([C@H]2NC(=O)c3ccccc3N2)cc(C#N)n1C 8394980 BDZDHWDSJUSTSJ-CQSZACIVSA-N 266.304 2.059 30 40 CEEB Cc1nsc(N)c1C(=O)OCc1ccccc1C#N 32824328 LVLORQORNQTDBK-UHFFFAOYSA-N 273.317 2.262 30 40 CEEB Cc1ccc(CNC(=O)c2cccc(C#N)c2)n1C 23573731 CRRXLCRQZGBBKP-UHFFFAOYSA-N 253.305 2.135 30 40 CEEB N#CCCn1cc(C(=O)CN2CCOCC2)c2ccccc21 23673458 PUMXQKGHLACCHQ-UHFFFAOYSA-N 297.358 2.070 30 40 CEEB C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@@H]1CCCO1 62889017 USBLGSJKCUPTST-AWEZNQCLSA-N 290.319 2.288 30 40 CEEB C#Cc1cccc(NC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1 69568020 RIVZYQUGBCRYTC-DLBZAZTESA-N 292.338 2.448 30 40 CEEB CCC(=O)N[C@@H]1CCCN(c2cccc(F)c2C#N)C1 69557951 CCSBTVXUSIHHFI-LLVKDONJSA-N 275.327 2.192 30 40 CEEB CCC[C@H](C#N)NC(=O)c1ccn(-c2ccccc2)n1 69517374 FRELWYGMYPSUEJ-GFCCVEGCSA-N 268.320 2.294 30 40 CEEB Cc1nc(Cc2nnc(S[C@@H](C)C#N)o2)cs1 5833583 JTQHCECQXGCRQL-LURJTMIESA-N 266.351 2.430 30 40 CEEB N#Cc1cc(F)ccc1COc1nnc2ccccn12 69737918 HBBFGPAEQKBBGT-UHFFFAOYSA-N 268.251 2.319 30 40 CEEB COc1cc(C#N)ccc1CN[C@@H](CO)c1ccccc1 97081913 UXFOEJWFSJTMEJ-INIZCTEOSA-N 282.343 2.390 30 40 CEEB C#CC[C@H](CC)NC(=O)Nc1ccc(C(N)=O)c(C)c1 97010129 YBBUNQDDRIIMST-NSHDSACASA-N 273.336 2.017 30 40 CEEB CC(=O)Nc1ccc([S@@](=O)CCCC#N)cc1 97164025 ONGXAOFSCZLENJ-QGZVFWFLSA-N 250.323 2.056 30 40 CEEB COC[C@@](C)(C#N)NC(=O)C1(Cc2ccccc2)CC1 95975763 FLWAZJHZSJSKTR-OAHLLOKOSA-N 272.348 2.054 30 40 CEEB C=CCOC(=O)c1cc(Br)ccc1N 39951682 HSVCJLKMLQDRFT-UHFFFAOYSA-N 256.099 2.374 30 40 CEEB CC1CCN(c2ccc(-n3cnnc3)cc2C#N)CC1 226279928 HCSZFXVWKNPTQW-UHFFFAOYSA-N 267.336 2.375 30 40 CEEB CS(=O)(=O)/N=C(\O)Cc1coc2cc3c(cc12)CCC3 48479399 QSUZJOQFZWOVRL-UHFFFAOYSA-N 293.344 2.380 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H](O)c2cccs2)c1 74558663 CNWLQLJWWNPBKE-GFCCVEGCSA-N 272.329 2.083 30 40 CEEB COC[C@@H](O)CCNc1ccc(Br)cc1C#N 96008548 PUJCJLUJYRQUJW-NSHDSACASA-N 299.168 2.130 30 40 CEEB Cc1ncc(CO)c(/C=N/CCc2ccccc2)c1O 5110510 PKBWDUIRQFMRRW-LICLKQGHSA-N 270.332 2.250 30 40 CEEB CO/N=C1/C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 16958888 CUWNZTWJLCDXCB-BSMOAVCVSA-N 278.255 2.222 30 40 CEEB N#Cc1cccc(S(=O)(=O)NCCc2ccccc2)c1 7308343 FQQONOIDXGBIJO-UHFFFAOYSA-N 286.356 2.079 30 40 CEEB C[C@@H](NCCOc1cccc(C#N)c1)[C@@H]1CCCOC1 390833737 MCRBJJWIGHGDAU-UKRRQHHQSA-N 274.364 2.342 30 40 CEEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@H](C)Cc1cccs1 101372527 DOSRVIDZYZKBCS-PWSUYJOCSA-N 278.377 2.160 30 40 CEEB CCCNC(=O)[C@H](C#N)C(=O)c1cnc(C(C)(C)C)s1 103247713 YTHTULFPTVWDEN-SECBINFHSA-N 293.392 2.289 30 40 CEEB C#CCNC(=O)CN[C@@H](c1ccccc1)C(C)(C)C 54397162 BJRGAQHZYFVVMH-HNNXBMFYSA-N 258.365 2.113 30 40 CEEB C[C@H]1CCCC[C@@H]1NC(=O)CO/N=C(/N)C1CCCC1 47272714 DUWTUINESSIIHU-AAEUAGOBSA-N 281.400 2.160 30 40 CEEB N#Cc1nc(NC(=O)c2cc3ccccc3o2)[nH]c1C#N 12544348 UMQDPYQBAZBOKR-UHFFFAOYSA-N 277.243 2.152 30 40 CEEB C#CCOc1coc(COC(=O)c2ccccc2)cc1=O 2150747 YOWTWJXWXKXNKM-UHFFFAOYSA-N 284.267 2.009 30 40 CEEB Cc1c([C@H](C)NC(=O)NCc2cccc(C#N)c2)cnn1C 44954397 WZLIQSISQVDDRI-NSHDSACASA-N 297.362 2.161 30 40 CEEB C=CC[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCOCC1 4018228 WYYDPYDUQMTOOJ-UHFFFAOYSA-N 263.317 2.128 30 40 CEEB N#CCN(CC#N)C(=O)COc1ccc(Cl)cc1Cl 4685277 KLQKSYRMIXAZOM-UHFFFAOYSA-N 298.129 2.248 30 40 CEEB C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccncc1 4880666 RNAVMGPJJDPHBC-RQZCQDPDSA-N 289.302 2.119 30 40 CEEB C=C(C)COCCNC(=O)NC1Cc2ccccc2C1 97377431 MKALHLOANWFRHI-UHFFFAOYSA-N 274.364 2.046 30 40 CEEB C[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc(C#N)c1 76057889 ZOFDVPJOQOXVQG-DYVFJYSZSA-N 297.402 2.295 30 40 CEEB C=CCn1c([C@@H](C)NC(=O)c2ccco2)n[nH]c1=S 9928011 BKOCMBYATCURKJ-MRVPVSSYSA-N 278.337 2.211 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1 409083779 OPPJBSBMWBFPJE-VLPHWJKMSA-N 292.338 2.074 30 40 CEEB O=C1CSC(=S)N1/N=C\c1ccccc1F 137479205 ZESGPUQIODVMNO-XGICHPGQSA-N 254.311 2.020 30 40 CEEB N#Cc1ccnc(N2CCC[C@H](OC(=O)c3ccco3)C2)c1 195580264 SBSJNLMOWBSSSJ-ZDUSSCGKSA-N 297.314 2.372 30 40 CEEB C=CCOC[C@@H]1CCC[C@@]12CN(CC1CC1)CCO2 96051893 OQAUXXBVQZCSNZ-JKSUJKDBSA-N 265.397 2.470 30 40 CEEB C[C@H](NCCC(=O)Nc1ccc(C#N)cc1)[C@H]1CCCO1 97374223 HQYXCQOAIAYHIN-SWLSCSKDSA-N 287.363 2.044 30 40 CEEB COC(=O)COCC(F)(F)C(F)(F)C(F)(F)F 1083809170 SFTMJNDTCSHQLU-UHFFFAOYSA-N 272.116 2.009 30 40 CEEB COC(=O)[C@H](c1ccc(Br)cc1)N(C)CC#N 75140764 TUPXRRWYCAPKQL-NSHDSACASA-N 297.152 2.119 30 40 CEEB C=C(Cl)CN(C)[C@H](C)c1cccc(S(N)(=O)=O)c1 89905289 PAJYJFGIUGLXEQ-SNVBAGLBSA-N 288.800 2.079 30 40 CEEB Cc1cc(C)n(Cc2ccc(C#N)cc2)c(=O)c1C#N 212943332 SOKBZPBPHWZSGN-UHFFFAOYSA-N 263.300 2.257 30 40 CEEB C=CCNC(=S)N/N=C/c1ccccc1OC(C)C 3359588 PHEMXSCIWDVFTR-MHWRWJLKSA-N 277.393 2.458 30 40 CEEB COc1ccc(C(=O)Nc2[nH]nc(SC)c2C#N)cc1 5237319 LLDWNUAOOYMKPT-UHFFFAOYSA-N 288.332 2.264 30 40 CEEB C[C@@H]1CN(C)C(=O)/C1=N\Nc1ccc(Cl)cc1 15922274 GUMWCRZQZKQKSX-ACKYCBKBSA-N 251.717 2.216 30 40 CEEB N#Cc1cccc(NC(=O)COc2ccc3c(c2)OCO3)c1 3290234 FIPMIHHWEUYELK-UHFFFAOYSA-N 296.282 2.304 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 100702860 HPCDIHLTINGUQN-YRPJYLSESA-N 288.372 2.074 30 40 CEEB Cc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccc(F)cc1 104266869 RDPRWHZGNIVMSJ-UHFFFAOYSA-N 267.267 2.128 30 40 CEEB Cc1cc(C)c(C#N)c(Sc2c([N+](=O)[O-])ncn2C)n1 84501 SIKKKDNIFMDORA-UHFFFAOYSA-N 289.320 2.363 30 40 CEEB CCOC(OCC)C(=O)[C@H](C#N)c1ccc(C#N)cc1 1749435 PAXNKPDZFRJASY-CYBMUJFWSA-N 272.304 2.134 30 40 CEEB COc1ccc(-c2nc(SC)nc(N)c2C#N)cc1 4997833 JYLIZLLSDDKHOI-UHFFFAOYSA-N 272.333 2.328 30 40 CEEB COCCn1cnnc1SCc1ccc(C#N)cc1 21972682 VDASRYZNVSMEBW-UHFFFAOYSA-N 274.349 2.088 30 40 CEEB CCCCCCCc1ccc(C(=O)NC[C@@H](O)CO)cc1 100984497 XYLKYJOJIJGAQU-MRXNPFEDSA-N 293.407 2.283 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)c2cccs2)cc1 3235565 JTUHQFWBXOWALT-UHFFFAOYSA-N 286.312 2.415 30 40 CEEB C=CCNS(=O)(=O)c1ccccc1C(F)(F)F 3249524 CLUMIBOQMDUSOJ-UHFFFAOYSA-N 265.256 2.170 30 40 CEEB COCCCNc1oc(-c2cccnc2)nc1C#N 35672206 XSROQYQLVQQBRT-UHFFFAOYSA-N 258.281 2.057 30 40 CEEB C=CCCOCC(=O)Nc1ccn(-c2ccccc2)n1 58151377 DBCPIEHWMPFJHG-UHFFFAOYSA-N 271.320 2.404 30 40 CEEB COc1ccc2c(c1)C(=O)/C(=C\c1csnn1)O2 83969967 YOASCADJJMHWQO-NYYWCZLTSA-N 260.274 2.163 30 40 CEEB Cc1cc(C)n(CCC(=O)Nc2cccc(C#N)c2)n1 19847130 AANWMBRCCCCQFW-UHFFFAOYSA-N 268.320 2.400 30 40 CEEB CC(C)(C)OC(=O)[C@@H](C#N)c1nccnc1Cl 71790890 MBNOANHOMYFZOS-ZETCQYMHSA-N 253.689 2.079 30 40 CEEB in-vitro Cc1cc(S(=O)(=O)N(C)C2(C#N)CCC2)c(C)s1 97114285 OCXOZXMGYJQFPJ-UHFFFAOYSA-N 284.406 2.432 30 40 CEEB C=CCOc1ccc(/C=N\N2C(=O)CSC2=S)cc1 409338229 GDTKQJNDEMGROL-ZSOIEALJSA-N 292.385 2.446 30 40 CEEB C=CCN(CC=C)C(=O)NC(=S)c1cccnc1 33708951 HADGOTSWFPUIDM-UHFFFAOYSA-N 261.350 2.141 30 40 CEEB CC[C@H](CC#N)NC(=O)Nc1cc(C)nn1-c1ccccn1 195566788 QFWZCPNLIOMABQ-GFCCVEGCSA-N 298.350 2.390 30 40 CEEB C=CCn1nc(-c2ccc(Cl)cc2)cc(C(=O)O)c1=O 225963230 GIHJBWQZWWHUFW-UHFFFAOYSA-N 290.706 2.448 30 40 CEEB Cc1ccc(S(=O)(=O)OC[C@H]2CC2(F)F)cc1 96515588 ZAIMLHQVHLANIA-SECBINFHSA-N 262.277 2.356 30 40 CEEB CCCNc1nn(-c2ccccc2OCC)nc1C#N 256047808 OXANASZJYRGINZ-UHFFFAOYSA-N 271.324 2.360 30 40 CEEB C[C@H]1CN(c2snc(Cl)c2C#N)C[C@H](C)O1 47405190 PAUGXSSEXBKTEI-BQBZGAKWSA-N 257.746 2.282 30 40 CEEB C=CCCC(=O)N1CCC[C@@H](Oc2cc(C)nc(C)n2)C1 575604919 HVFBZXNOJZNXDM-CQSZACIVSA-N 289.379 2.429 30 40 CEEB C=CCNC(=O)CNc1ccc(Br)cc1C 9339032 IKIVSNDFVJIVPP-UHFFFAOYSA-N 283.169 2.472 30 40 CEEB COc1ccc(Nc2ccc(C#N)nn2)cc1OC 301843925 RXTVKGGFKUZTIN-UHFFFAOYSA-N 256.265 2.109 30 40 CEEB Cc1cc2ncc(NC(=O)c3ccc(C#N)cc3)cn2n1 206735543 SVSJABHINXQIAC-UHFFFAOYSA-N 277.287 2.162 30 40 CEEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)n1ncnc1N2 65690 XZPZEUHPBYTUFP-CQSZACIVSA-N 282.303 2.006 30 40 CEEB N#CCCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1 100542709 GXVVDNXPDFUVIR-OVCLIPMQSA-N 285.263 2.180 30 40 CEEB CCOC(=O)C[n+]1ccc2c([nH]c3cc(OC)ccc32)c1C 1562792 UZVSQUZNQLOVCM-UHFFFAOYSA-O 299.350 2.489 30 40 CEEB CCCCCCC[C@H](C)CNC(=O)[C@H]1CCC(=O)N1 102135977 FAIUVJGRAMMFLC-QWHCGFSZSA-N 268.401 2.378 30 40 CEEB C=CCOC[C@@]12CCCO[C@@H]1CCN(CC=C)C2 107711801 WJFVTXIIYUAOMP-CABCVRRESA-N 251.370 2.246 30 40 CEEB Cc1nc(Nc2ccccc2)[nH]c(=O)c1CCC#N 9939336 IRLIIRDJPMDLRJ-UHFFFAOYSA-N 254.293 2.278 30 40 CEEB O=S(=O)(OC[C@H]1C2C[C@H]3C1[C@@H]3C2)c1ccccc1 104105778 CRFZGIBPMJCQMU-WOCDLKLASA-N 264.346 2.294 30 40 CEEB COc1ccc(/C(=C/C(=O)C(F)(F)F)NN(C)C)cc1 101455971 IZAIWZGELOJXSU-FLIBITNWSA-N 288.269 2.234 30 40 CEEB C#Cc1cccc(NC(=O)N2CCC(C(=O)N(C)C)CC2)c1 43982049 KXKZITJWNCOBNP-UHFFFAOYSA-N 299.374 2.000 30 40 CEEB CN(CCC#N)C(=O)[C@H]1CC(c2ccc(Cl)s2)=NO1 58208505 DWBGZARVMKXCAL-SECBINFHSA-N 297.767 2.267 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1cccc(F)c1 36391492 SSIPKUGEVGWKRB-AWEZNQCLSA-N 263.316 2.292 30 40 CEEB Oc1ccccc1/C=N/NC(=S)NCc1ccccc1 6223175 CYPUVZPNMVFDRN-GZTJUZNOSA-N 285.372 2.390 30 40 CEEB CCOC(=O)c1nnsc1N/N=C/c1cccc(F)c1 4478094 WKJUFUUCDSGLSH-VGOFMYFVSA-N 294.311 2.300 30 40 CEEB N#Cc1cccc(NC(=O)CCCn2cccn2)c1 19847066 PBXXDBBXTGOMHT-UHFFFAOYSA-N 254.293 2.174 30 40 CEEB C=CCNC(=O)CNc1ccc(C(F)(F)F)c(C#N)c1 97145470 QTDFGMHATVLOCC-UHFFFAOYSA-N 283.253 2.291 30 40 CEEB CCc1ccc([C@@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)CC)cc1 218540813 MHLLIPHPNOSXBH-MCIONIFRSA-N 263.362 2.289 30 40 CEEB CN1CCN(c2cc(Br)ccc2C#N)CC1 40450122 NSGFVJRJPYWGDI-UHFFFAOYSA-N 280.169 2.073 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)COC 225651801 KWKMDLBBDJXKES-RRFJBIMHSA-N 293.388 2.052 30 40 CEEB N#Cc1ccnc(N2CCC[C@@H](OC(=O)c3ccco3)C2)c1 195580261 SBSJNLMOWBSSSJ-CYBMUJFWSA-N 297.314 2.372 30 40 CEEB CCOc1ccc(NC(=O)C(F)(F)F)c(C#N)c1 225782622 HSJYSQKHZCTZEB-UHFFFAOYSA-N 258.199 2.458 30 40 CEEB COC[C@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O 242687676 UOUVLXSNCLGWDJ-YNEHKIRRSA-N 299.779 2.007 30 40 CEEB C(#Cc1ccccc1)/C=N/n1nnc(-c2ccccc2)n1 5600997 YGDBFPWRTAYHCD-GHRIWEEISA-N 273.299 2.226 30 40 CEEB C=CCn1cnc2c(cnn2-c2ccccc2C)c1=O 4478998 WZRWZSNKZOZOFF-UHFFFAOYSA-N 266.304 2.077 30 40 CEEB Cc1ccccc1[C@H]1CC(=O)C=C(Nc2nonc2N)C1 102331022 DMGDPLPUKJAFKP-SNVBAGLBSA-N 284.319 2.403 30 40 CEEB CS/C(=N/C#N)N1CCN(c2ccccc2)CC1 100666493 XPSXOJWALOITLV-FYWRMAATSA-N 260.366 2.009 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1scnc1C)CCO2 107720840 BTYBGBCZAOIVRV-UMVBOHGHSA-N 294.420 2.386 30 40 CEEB Cc1cc(C)c(C#N)c(NC[C@H](C2CC2)N(C)C)n1 91481905 WSEKJFRPHOMARO-CQSZACIVSA-N 258.369 2.322 30 40 CEEB C=C(Cl)CN(CCO)Cc1ccccc1OC 69509769 PWUWSQDHUDQEMX-UHFFFAOYSA-N 255.745 2.242 30 40 CEEB CC(C)[C@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1 71830344 ILMGVUSOLRPMOY-CQSZACIVSA-N 286.379 2.036 30 40 CEEB COc1ccc2nc(C)cc(C(=O)NC3(C#N)CC3)c2c1 72295684 JZJUSZXZZGLEFK-UHFFFAOYSA-N 281.315 2.338 30 40 CEEB C[C@]1(O)C[C@@H](Nc2ncc(Br)cc2C#N)C1 517225973 RMRZWBFABRJTGR-JGZJWPJOSA-N 282.141 2.041 30 40 CEEB CC1(C)OB(c2ccc3n[nH]c(F)c3c2)OC1(C)C 217651851 HICQYIDVMJLTRA-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB C#CCN1CCC(C(=O)N2CCC[C@@H]2c2ccncc2)CC1 57153612 RAWCJJVPBKTVAM-QGZVFWFLSA-N 297.402 2.090 30 40 CEEB C=CCCC(=O)NC[C@H]1CCCN(c2nccs2)C1 218111048 KTYZJPYWKXDSCW-GFCCVEGCSA-N 279.409 2.442 30 40 CEEB O=S(=O)(O[C@H]1CCCN2CCCC[C@@H]12)c1ccccc1 17467231 CLNVSYGPHYJLMZ-GJZGRUSLSA-N 295.404 2.409 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2)cc1 3398829 CDXKAPGUHIEFIM-UHFFFAOYSA-N 280.283 2.354 30 40 CEEB C=CCN(CC=C)C[C@H](O)COc1cccc(C(C)=O)c1 40459249 SQBMPPVUUFNHQX-INIZCTEOSA-N 289.375 2.303 30 40 CEEB CCCCn1c(=O)c(/C=N/O)c(O)c2ccccc21 6636078 JKXNBOUDIKGYOR-OQLLNIDSSA-N 260.293 2.315 30 40 CEEB Cc1c(Cl)ccc([N+](=O)[O-])c1[C@H](C#N)C(=O)N(C)C 480271 NWYNKVUBDBCNSW-QMMMGPOBSA-N 281.699 2.252 30 40 CEEB N#CCSCC(=O)N[C@@H]1CCCOc2ccc(F)cc21 53368075 SZNACVCBKHZZDE-GFCCVEGCSA-N 294.351 2.412 30 40 CEEB N#Cc1ccccc1OCC(=O)NC1CCCCC1 3223351 MSKHRCVHAPUBCM-UHFFFAOYSA-N 258.321 2.386 30 40 CEEB Cc1cccc(N(CC#N)CC(=O)N2CCCCC2)c1 69558432 STVURRQFVPEMSP-UHFFFAOYSA-N 271.364 2.338 30 40 CEEB CC(C)(C)/C(Cc1nc2ccccc2nc1O)=N\N 8970815 OWQFJKYTPKXIRI-PDGQHHTCSA-N 258.325 2.239 30 40 CEEB Oc1cccc(/C=N/N=C(/S)Nc2cccnc2)c1O 8687988 HXIMYTSGBYXOQJ-VIZOYTHASA-N 288.332 2.225 30 40 CEEB CN(C)/C=N/C(=O)c1cccc(Br)c1 6880579 ITPORUNGGXUNSC-KPKJPENVSA-N 255.115 2.179 30 40 CEEB N#Cc1ccccc1NS(=O)(=O)c1cccc(F)c1 7056893 KRCWENMEVSIZAG-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB C=C(C)CNC(=S)N1CCN(c2ccccc2F)CC1 7778608 JAOYNASHRIPKPW-UHFFFAOYSA-N 293.411 2.398 30 40 CEEB C#CCNc1ncnc2sc(C(=O)OCC)c(C)c12 9533404 UYHJADVCCYOORO-UHFFFAOYSA-N 275.333 2.222 30 40 CEEB CC1CCN(c2ccc(C(=O)NC3(C#N)CCC3)cn2)CC1 72288376 ACXLOOOXIXUPIJ-UHFFFAOYSA-N 298.390 2.494 30 40 CEEB N#Cc1nn(-c2ccc(F)cc2)nc1N1CCCCC1 33436130 OSFSKAYTQFGRLK-UHFFFAOYSA-N 271.299 2.268 30 40 CEEB COc1ccccc1OC/C(=N/O)c1ccc(O)cc1O 32502193 HEICDOHQFYAEPT-VBKFSLOCSA-N 289.287 2.364 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccco1 96056511 JNZWCJCKAAFUEF-ZIAGYGMSSA-N 260.337 2.031 30 40 CEEB CCCS(=O)(=O)/N=C(O)/C=C/c1cccc(C#N)c1 96416218 QUMMCKMBJSSXMR-VOTSOKGWSA-N 278.333 2.268 30 40 CEEB CCc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(=O)(=O)CC)cc1 252515629 MHLLIPHPNOSXBH-MGPQQGTHSA-N 263.362 2.289 30 40 CEEB O=C1C=C(O)[C@H](n2cncn2)[C@@H](c2cc(F)ccc2F)C1 13598798 UQDSLURICQRQJA-BXUZGUMPSA-N 291.257 2.296 30 40 CEEB Cc1nnc(N/N=C/c2cccc([N+](=O)[O-])c2)s1 5274212 XGPSGUVVYNZSTB-IZZDOVSWSA-N 263.282 2.201 30 40 CEEB Cc1noc(C)c1S(=O)(=O)Nc1ccc(CC#N)cc1 29967185 GPRNNLYQDWCAMU-UHFFFAOYSA-N 291.332 2.158 30 40 CEEB O=C1C=C([C@@H](O)c2ccccc2O)C(=O)c2ccccc21 2044391 VWQYYRWOWKXJRJ-KRWDZBQOSA-N 280.279 2.431 30 40 CEEB Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1 4322834 YVJDNBITOVWWQY-UHFFFAOYSA-N 269.145 2.410 30 40 CEEB C[C@H]1C[C@@H](C)CN(CCCN/C(N)=N/Cc2ccco2)C1 69387220 DRSFJSZSGITUEY-OKILXGFUSA-N 292.427 2.052 30 40 CEEB CC1(C)CC(=O)/C(=C2/C(=O)Nc3ccccc32)CO1 26952597 VEZCGDOXKNSWMC-JLHYYAGUSA-N 257.289 2.160 30 40 CEEB N#Cc1cccc(CN[C@@H]2CCN(CC(F)(F)F)C2)c1 57976028 CUVASCIOPCEFPY-CYBMUJFWSA-N 283.297 2.284 30 40 CEEB CC(=O)N[C@H](C(=O)Nc1ccc(C#N)cc1)C1CCCC1 12735463 LLCLSRRRBDQJNS-HNNXBMFYSA-N 285.347 2.192 30 40 CEEB CC[C@H](C#N)NC(=O)c1ccc(OC)c(OC(F)F)c1 69485827 WULOKNPOWXDCAO-SECBINFHSA-N 284.262 2.329 30 40 CEEB Cc1ccccc1OCCO/N=C(/N)c1cccnc1 63456705 PRXWBEFUIPRSAM-UHFFFAOYSA-N 271.320 2.106 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccccc2)N(C)C1=S 4649131 NSYGJHNXLPTVLD-BENRWUELSA-N 258.346 2.272 30 40 CEEB CCOC(=O)[C@@]1(CC=O)CCCN(C(=O)OC(C)(C)C)C1 114071920 BMJSZENFCMHBAZ-OAHLLOKOSA-N 299.367 2.156 30 40 CEEB CC(=O)C1=C2CCCN2c2cc(C)ccc2S1(=O)=O 67172856 IWEBNACUDHWMEM-UHFFFAOYSA-N 277.345 2.183 30 40 CEEB CC(C)c1nc2n(n1)C[C@@H](Nc1ccc(C#N)cn1)CC2 69902471 FYZLCRJRACWSOU-LBPRGKRZSA-N 282.351 2.095 30 40 CEEB COc1ccc(-n2ccc(C(=O)N(C)[C@@H](C)CC#N)n2)cc1 75582814 CMYMZZPICBKKEO-LBPRGKRZSA-N 298.346 2.255 30 40 CEEB CSc1ccc(C)c(C(=O)N[C@@H](C#N)[C@@H]2CCOC2)c1 78757229 HVXFSFYSYFGPEB-RISCZKNCSA-N 290.388 2.375 30 40 CEEB CCN1CCC(N(C)Cc2cc(C#N)ccc2OC)CC1 95430273 FMPVGNAHMYQMBV-UHFFFAOYSA-N 287.407 2.483 30 40 CEEB C=C(Cl)CN1C(=O)CCc2cc(OCCN)ccc21 218792893 LDUWSMGWFDINQH-UHFFFAOYSA-N 280.755 2.056 30 40 CEEB CN(C)/C=C/C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 85345252 PPSOKLACPMVKRE-UQSGXBNBSA-N 268.357 2.030 30 40 CEEB CCOC(=O)/C(=N\O)C1=NC(C)(C)Cc2ccccc21 97053545 JFTKNMYBTAKXIE-LGMDPLHJSA-N 274.320 2.204 30 40 CEEB CCOc1cc(N(CC)CC)ccc1/C=N/n1cnnc1 5311740 MJIKNRHSSIWHJP-VCHYOVAHSA-N 287.367 2.405 30 40 CEEB CCn1cc(/C=C/C(=O)c2cc(=O)cc(C)o2)c(C)n1 20607123 NGHCAKIZUJXIQM-AATRIKPKSA-N 272.304 2.369 30 40 CEEB Cc1cc(C)c(CNC(=O)C2(C#N)CCCCC2)c(=O)[nH]1 75123068 IDZYMOATVXWGGB-UHFFFAOYSA-N 287.363 2.082 30 40 CEEB C#CCNC(=O)N[C@H](C)c1ccc(NC(=O)C2CC2)cc1 12971635 CLYYGBJZQBIOOQ-LLVKDONJSA-N 285.347 2.029 30 40 CEEB N#Cc1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 6049539 RECLOWYORFQIOJ-UHFFFAOYSA-N 296.282 2.304 30 40 CEEB Cc1cnc(NC(=O)COc2ccc(C#N)cc2)s1 8511373 LFPUEZYUSCPJGX-UHFFFAOYSA-N 273.317 2.341 30 40 CEEB Cc1c(/C=C\C(=O)c2ccc3c(c2)OCCO3)cnn1C 6527512 SRMLROOUSAULFJ-HYXAFXHYSA-N 284.315 2.396 30 40 CEEB C#CCNC(=O)N1CCn2cccc2[C@@H]1c1ccccc1 72284565 FQNSDLPFJZRXTC-INIZCTEOSA-N 279.343 2.236 30 40 CEEB N#Cc1c(NC[C@H]2CCCO2)nc2c(c1C#N)CCCC2 66088019 PITPVYKFFZGKNY-LLVKDONJSA-N 282.347 2.295 30 40 CEEB Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CCN1CCCC1 218783549 OFVANCJPJVDRTH-CQSZACIVSA-N 283.375 2.435 30 40 CEEB C=CCn1nc(OCc2cccc(C)c2)c(C#N)c1N 225837191 OXVUCAOFZJXAIR-UHFFFAOYSA-N 268.320 2.410 30 40 CEEB COC[C@H](C)Oc1c(N)cc(C#N)n1CC(C)C 225876978 CGHDKVLHIJSKRF-JTQLQIEISA-N 251.330 2.012 30 40 CEEB COc1ccccc1CN(CCCO)c1cccc(C#N)n1 195545986 PESXTOJDCFCAND-UHFFFAOYSA-N 297.358 2.351 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1 96420363 OZFVEZJKNIRFDJ-QLFBSQMISA-N 284.359 2.368 30 40 CEEB CC(C)N1C[C@H](C)[C@H](NC(=O)c2cccc(CC#N)c2)C1 247323507 MNZPXLOYWKZGPQ-XJKSGUPXSA-N 285.391 2.211 30 40 CEEB C=C(Br)COc1cccnc1[N+](=O)[O-] 59928405 DCHCFVAPNLMNTB-UHFFFAOYSA-N 259.059 2.277 30 40 CEEB C[C@@H](CC#N)N1CCC(OC[C@@H]2CCCCO2)CC1 89894464 LQISDFLYTSXBGA-ZFWWWQNUSA-N 266.385 2.339 30 40 CEEB N#CCc1ccc(S(=O)(=O)Nc2ncccc2F)cc1 95994111 AWHRTSHGSPUUKN-UHFFFAOYSA-N 291.307 2.088 30 40 CEEB C/N=C(\N)SCCCCCCSC(=N)NC 1666239 GTCXRHPGRCOYQP-UHFFFAOYSA-N 262.448 2.112 30 40 CEEB N#Cc1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102232480 QSSVVZABEMEAEW-NUZBWSBOSA-N 282.299 2.020 30 40 CEEB N#Cc1ccc(N2CCC(Cn3cccn3)CC2)nc1 105794591 MFWFIWUIPMWARB-UHFFFAOYSA-N 267.336 2.066 30 40 CEEB COC(=O)c1ccc(NC(=O)C2(C#N)CCCC2)cc1 7334549 OLHWORABTIIQEM-UHFFFAOYSA-N 272.304 2.496 30 40 CEEB CCCCCCCNc1nc(Cl)nc(NCCO)n1 3182845 QYBXXSSKHWCCNS-UHFFFAOYSA-N 287.795 2.312 30 40 CEEB CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(C)=O 4790566 CHERQVMXMRXBFX-WQLSENKSSA-N 263.249 2.130 30 40 CEEB CN(CC(=O)Nc1cccc(C#N)c1)c1nccs1 75110289 XXSMRSHGTCRVMS-UHFFFAOYSA-N 272.333 2.090 30 40 CEEB CO/N=C1/C[C@H](NC(=O)C(F)(F)F)c2ccsc21 8665757 CUWNZTWJLCDXCB-RVWPSRHISA-N 278.255 2.222 30 40 CEEB CCCCCCC[C@@H](C)CNC(=O)[C@H]1CCC(=O)N1 102135973 FAIUVJGRAMMFLC-CHWSQXEVSA-N 268.401 2.378 30 40 CEEB Cc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N 520534 GXQHRZXTQVNQKU-UHFFFAOYSA-N 266.300 2.220 30 40 CEEB NC1=NC2=C(c3ccccc3)C(=O)CN2c2ccccc21 12376066 XIPRUQWVAIFRSC-UHFFFAOYSA-N 275.311 2.163 30 40 CEEB C/C(=N\N)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370365 RLEPFGULDLKNDM-YBFXNURJSA-N 293.326 2.379 30 40 CEEB COc1cc(SC)ccc1C(=O)NCCC#N 3257100 GOUSHQZJFNAMCX-UHFFFAOYSA-N 250.323 2.061 30 40 CEEB C=CCSc1nnc(NC(=O)[C@@H]2C[C@@H]2C)s1 10218946 HUMFRLBWOQWAKF-NKWVEPMBSA-N 255.368 2.411 30 40 CEEB CO/N=C/c1c(C(=O)OC)nn(-c2ccccc2)c1Cl 4060333 FIIRKKYAMNVCAS-OVCLIPMQSA-N 293.710 2.293 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1cccc(C#N)c1 15294399 RCNGRUJWAKUOHC-OAHLLOKOSA-N 270.336 2.025 30 40 CEEB CC(C)N1CNC(=Nc2nc3ccccc3s2)NC1 9009790 PYHHVYJJGZZXRY-UHFFFAOYSA-N 275.381 2.102 30 40 CEEB CC[C@](C)(NCC#Cc1ccc(C(F)(F)F)cc1)C(N)=O 89941950 ZWMIXAIYHZXTLW-AWEZNQCLSA-N 298.308 2.301 30 40 CEEB Cc1cc(F)ccc1S(=O)(=O)N(C)C1(C#N)CCC1 95466252 AYXCSRONZOMFEJ-UHFFFAOYSA-N 282.340 2.201 30 40 CEEB CC1=CC(=O)/C(=C2/Sc3ccccc3N2C)C(=O)O1 31841299 IPQRDXIGAJLGHY-SEYXRHQNSA-N 273.313 2.470 30 40 CEEB N#Cc1cnc(NC(=O)c2ccc3nsnc3c2)s1 56908272 GCSBLJVLIISSSI-UHFFFAOYSA-N 287.329 2.272 30 40 CEEB CC[C@@](C)(OC)C(=O)Nc1ccc(OC)c(C#N)c1 225790981 DOXNSASXLXKNMK-CQSZACIVSA-N 262.309 2.320 30 40 CEEB COc1cc(C#N)ccc1OCCSc1nccn1C 96418742 ZNVOCKXASZTNRP-UHFFFAOYSA-N 289.360 2.471 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1cccc(C(=O)OCC)c1 97950067 NCDTXNLZLZTVLM-LFIBNONCSA-N 298.726 2.391 30 40 CEEB CN(C)c1cc[n+](/C=C\C(=O)c2ccccc2)cc1 33376577 JIOJOSUFMDGZIW-RAXLEYEMSA-N 253.325 2.394 30 40 CEEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)NC(C)C)c(C)c1 102389283 JCSGTPXDYJKBFN-CYBMUJFWSA-N 258.321 2.151 30 40 CEEB CC(C)=CC(=O)[C@@H](C#N)C(=O)N(CC(F)(F)F)C1CC1 102758101 BTBBOVGPPTYSBW-SNVBAGLBSA-N 288.269 2.215 30 40 CEEB CC(=O)C1=C(C)NC(=O)N[C@H]1c1cnc2ccccc2c1 26779986 DLYOOCDTKNVEAY-HNNXBMFYSA-N 281.315 2.452 30 40 CEEB CCc1nnc([C@H]2Cc3ccccc3CN2CC#N)o1 58421678 SVMRHXPUDFTFRE-CYBMUJFWSA-N 268.320 2.255 30 40 CEEB N#CCCN(CC1CC1)S(=O)(=O)c1ccccc1 69386815 AAUTXTBMAWDNJS-UHFFFAOYSA-N 264.350 2.001 30 40 CEEB Cc1ncc(CO)c(/C=N/Cc2ccccc2)c1O 5110509 JRDXCWHSFXXBKT-CXUHLZMHSA-N 256.305 2.207 30 40 CEEB N#Cc1ccc(Cn2nc(-c3ccco3)oc2=O)c(F)c1 14185463 YOSLKSZCELOIHX-UHFFFAOYSA-N 285.234 2.155 30 40 CEEB C=CCN(C)S(=O)(=O)c1ccc(Br)cc1 6584053 FYWZKHDGBRXMQR-UHFFFAOYSA-N 290.182 2.256 30 40 CEEB CC(=O)c1cccc(OCCCC(=O)N(C)CCC#N)c1 69664411 GEPKPJAJCUHLHL-UHFFFAOYSA-N 288.347 2.420 30 40 CEEB C[C@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1ccnc1 76921784 NFMJCJYELKCQKL-LLVKDONJSA-N 285.307 2.411 30 40 CEEB C/N=C(/NCc1ccc(SC)cc1)NC[C@H]1CCCO1 72724110 NTNROCHWVFREQQ-CYBMUJFWSA-N 293.436 2.253 30 40 CEEB CC[C@@H](NC(=O)NCC#Cc1ccccc1)[C@H]1CCCO1 95440222 ZZDAADZVEMPVFC-HZPDHXFCSA-N 286.375 2.295 30 40 CEEB CC(=O)c1csc(C(=O)NC2(C#N)CCSCC2)c1 95440106 HCWJDZULYQOXAS-UHFFFAOYSA-N 294.401 2.470 30 40 CEEB N#Cc1cnc(NC(=O)NCc2ccc(F)cc2)s1 56908314 SQWXGZSTZIYBDY-UHFFFAOYSA-N 276.296 2.476 30 40 CEEB CC/N=C1/S/C(=C/c2ccc(O)c(O)c2)C(=O)N1CC 35041724 ZIASUVUSYWJTSG-CCQVQAEASA-N 292.360 2.410 30 40 CEEB N#C[C@H](NC(=O)c1ccnc(C2CC2)n1)c1ccsc1 69703172 ZBUXUGXBCXOSFQ-LBPRGKRZSA-N 284.344 2.410 30 40 CEEB Oc1ccc(/C=N\N=C/c2ccccc2O)c(O)c1 16919701 OPSLHETZSTYLND-SRKDFGFSSA-N 256.261 2.256 30 40 CEEB C=CCCC(=O)N1CCC[C@H](Oc2ncc(Cl)cn2)C1 575605176 NOCWXAWOVJZXMD-LBPRGKRZSA-N 295.770 2.466 30 40 CEEB CC[n+]1cccc(/C=C2\Oc3cc(O)ccc3C2=O)c1 13554284 BUKCXBWUUZWHGK-NVNXTCNLSA-O 268.292 2.316 30 40 CEEB CC(NCCc1nc2ccccc2[nH]1)=C1C(=O)CCCC1=O 100168078 YHHXICIVNFXRLR-UHFFFAOYSA-N 297.358 2.291 30 40 CEEB C[C@H]1C(=O)C[C@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N 520487 DYKZSSLXMQCSSL-GXTWGEPZSA-N 288.310 2.446 30 40 CEEB CCCCNC(=S)N/N=C/c1ccc(C#N)cc1 13685744 GTOLVPIARGYQSM-MHWRWJLKSA-N 260.366 2.156 30 40 CEEB CN1CCN(c2nc(-c3ccc(C#N)cc3)cs2)CC1 14185502 OEJYGJUVDNHEEA-UHFFFAOYSA-N 284.388 2.434 30 40 CEEB N#CCCN1CCN(C(=O)c2ccc(Cl)cc2F)CC1 65606367 QWMRSTNCWZRCDE-UHFFFAOYSA-N 295.745 2.151 30 40 CEEB C[C@H](NCCOc1ccccc1C#N)C1CCOCC1 96492053 MIWPQFDYPHEROD-ZDUSSCGKSA-N 274.364 2.342 30 40 CEEB C=CCNC(=O)c1ccc(Cn2nc(C)cc2C)cc1 139462516 ATJKCMJVHGNYMA-UHFFFAOYSA-N 269.348 2.464 30 40 CEEB Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@@H]1O[C@@]1(C)C2 1534690824 JMTRGEQIPURVBY-HPEDKQMDSA-N 262.305 2.422 30 40 CEEB COC(=O)C/C(=N/O)c1cc(-c2ccccc2)no1 5526124 DPKBTWUPJZWMEB-KAMYIIQDSA-N 260.249 2.083 30 40 CEEB N#Cc1cccc(N2CC[C@@H](COc3ccc(F)cn3)C2)n1 1889095460 HZWYUPJZEMTURH-GFCCVEGCSA-N 298.321 2.393 30 40 CEEB Cc1ccc(NC(=O)CSCC#N)cc1[N+](=O)[O-] 31544715 LUTSBOCCGCJTRQ-UHFFFAOYSA-N 265.294 2.099 30 40 CEEB C[C@H]1SC(N/N=C2/CCCc3ccccc32)=NC1=O 32664065 PBEDOXDQQWBUFD-RESDFBCNSA-N 273.361 2.335 30 40 CEEB N#Cc1ccc(F)c(COC(=O)c2ccc(C(N)=O)cc2)c1 11505929 UYUGDZMXDWIRNO-UHFFFAOYSA-N 298.273 2.153 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@H]1CCOC1 40514305 PEHIPNPQEAUYQF-GFCCVEGCSA-N 299.330 2.017 30 40 CEEB S=c1[nH]nc(/N=C(\S)Nc2ccccc2)[nH]1 6896694 QDBSDUIAMHTIPR-UHFFFAOYSA-N 251.340 2.497 30 40 CEEB O/C(CSCc1cccs1)=N\c1ncn[nH]1 23142295 VNJKZSOZGZRLTQ-UHFFFAOYSA-N 254.340 2.388 30 40 CEEB CSc1nc(C)c(C(=O)C[n+]2ccccc2C)cc1C#N 3201660 QWELJZMWVQIRQL-UHFFFAOYSA-N 298.391 2.462 30 40 CEEB C[C@H]1CN(C(=O)/C=C/c2ccc(C#N)cc2)C[C@H](C)O1 12934407 VVLXHYWECGXUFV-FVWNJDPFSA-N 270.332 2.207 30 40 CEEB COc1ccc(C)cc1Cn1nc(C)c(C)c(C#N)c1=O 7384339 GLRJCVOFZCGSJG-UHFFFAOYSA-N 283.331 2.097 30 40 CEEB Cc1cc(C(=O)OCC#N)c(C)n1Cc1ccco1 7625383 YFRRPNCUFBRPSA-UHFFFAOYSA-N 258.277 2.427 30 40 CEEB N#Cc1cc(Cl)ccc1NC[C@@H](O)COCC1CC1 71899538 XVXVJQDUZZAXTE-CYBMUJFWSA-N 280.755 2.411 30 40 CEEB C/C(=C\C(=O)N1CCOC[C@@H]1C#N)c1cccc(Cl)c1 98056323 FIBKWNCIZMSVLV-OIOXUXFSSA-N 290.750 2.494 30 40 CEEB CN(CC#N)S(=O)(=O)c1ccc(C(C)(C)C)s1 95939316 QMEOENHIAUWTME-UHFFFAOYSA-N 272.395 2.190 30 40 CEEB N#Cc1nc(N2CCc3nc(N)sc3C2)ccc1Cl 79016661 OTKGTPWSPXPXAQ-UHFFFAOYSA-N 291.767 2.208 30 40 CEEB CC(C)(C)CS(=O)(=O)/N=C(\O)c1cccc(C#N)c1 79037072 UYOAHBHRKRGWAZ-UHFFFAOYSA-N 280.349 2.239 30 40 CEEB N#C[C@H](NCc1ccccc1)[C@H](O)c1ccccc1 31760380 CIMNMGSTJUNKKP-JKSUJKDBSA-N 252.317 2.402 30 40 CEEB FC(F)(F)C(F)(F)C(F)(F)COC[C@H]1CO1 72265718 SRPBEKWTJQBCPF-BYPYZUCNSA-N 256.117 2.235 30 40 CEEB CN(C)Cc1ccc(CN(C)C(=O)c2cc(C#N)c[nH]2)cc1 97212820 YOYXIMNUKDYFHP-UHFFFAOYSA-N 296.374 2.220 30 40 CEEB CC1=CC(=O)[C@@H](/C(C)=N/Nc2ccccc2)C(=O)O1 100716489 OVHCMEBHXQUHKE-QQFZQELXSA-N 258.277 2.120 30 40 CEEB O=C(NCC#CCN1CCCC1)Nc1c(F)cccc1F 75164671 BRUCVABIRVVLPV-UHFFFAOYSA-N 293.317 2.186 30 40 CEEB C=CCN1C(=O)CS/C1=N\c1ccc(NC(C)=O)cc1 12570813 KBEKITWBSCBXRM-PEZBUJJGSA-N 289.360 2.394 30 40 CEEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccc(Cl)cc1 19087800 WBTXSOMIDIBEJU-GFCCVEGCSA-N 290.706 2.148 30 40 CEEB COc1ccc([N+](=O)[O-])cc1/C=N/Nc1ccccn1 5330244 KPNBXMPYTXHCMQ-OQLLNIDSSA-N 272.264 2.444 30 40 CEEB Cc1cnccc1O[C@@H]1CCN(c2cccnc2C#N)C1 1889092452 KHVDZVLPQUILHY-CYBMUJFWSA-N 280.331 2.314 30 40 CEEB N=C(N)N/N=C(\c1ccc(Br)cc1)C1CC1 8622639 DACJIJPUTKUVDP-GDNBJRDFSA-N 281.157 2.046 30 40 CEEB CCn1nnc2cc(C(=O)[C@@H](C#N)c3ccccn3)ccc21 41493868 JWHNYRZQYOMHRJ-LBPRGKRZSA-N 291.314 2.336 30 40 CEEB C/N=C1\S/C(=C/c2cc(C)n(C)c2C)C(=O)N1C 100211730 NBQJKTMCXRHSPQ-LNIKZEKSSA-N 263.366 2.174 30 40 CEEB CN1N=C(C(F)(F)F)/C(=C/Nc2ccccc2C#N)C1=O 100271352 QNDXOONFGULMES-CLFYSBASSA-N 294.236 2.244 30 40 CEEB C[C@H](CC#N)N(C)Cc1ccc([N+](=O)[O-])cc1F 89894463 SATGDWBTOWLTOO-SECBINFHSA-N 251.261 2.468 30 40 CEEB CC(C)CCNC(=O)CSc1ncccc1C#N 7051714 ULZAMBYZRHBBRL-UHFFFAOYSA-N 263.366 2.208 30 40 CEEB C=CCNC(=O)CSc1nc2ncc(Cl)cc2[nH]1 9378354 GGDFPEMQILJUIJ-UHFFFAOYSA-N 282.756 2.006 30 40 CEEB Cc1cc(C)c(OCC(=O)/N=C2\NCCS2)c(C)c1 9602261 IYBOMFRBXPIFDY-UHFFFAOYSA-N 278.377 2.210 30 40 CEEB Nc1ncccc1/C=N/Nc1nncc2ccccc12 72370086 LQVWAQYMWOAURD-GIJQJNRQSA-N 264.292 2.053 30 40 CEEB C=CCOCCCC(=O)Nc1ccc([N+](=O)[O-])c(C)n1 89536972 QCKCUNUPEDNKAV-UHFFFAOYSA-N 279.296 2.220 30 40 CEEB C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cc(F)cc(Cl)c1 132307917 KGYIWVGNCAMWAH-MRVPVSSYSA-N 297.717 2.178 30 40 CEEB COCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1 225868265 SWJJNXDGBGHRTG-VXGBXAGGSA-N 276.384 2.071 30 40 CEEB CC(C)COc1ncc(C/N=C(\N)N(C)C)cc1Cl 132412279 GWEKBNJTZPYEKH-UHFFFAOYSA-N 284.791 2.146 30 40 CEEB C#CCN(Cc1cccc2cccnc12)S(=O)(=O)CC 194657689 DFJJVLCNDFGNOK-UHFFFAOYSA-N 288.372 2.020 30 40 CEEB Cn1cc(C(=O)/C=C/c2csc([N+](=O)[O-])c2)cn1 49151271 YFBULUQYNMRITD-NSCUHMNNSA-N 263.278 2.286 30 40 CEEB CC(C)n1cnc(S(=O)(=O)/N=C(\O)C2CCCC2)c1 89490358 JGPJZXHAVCLGJY-UHFFFAOYSA-N 285.369 2.299 30 40 CEEB COc1cccc(/C=N/Nc2nc(C)cc(C)n2)c1O 5158134 NZIIPPDAVKOLQP-OVCLIPMQSA-N 272.308 2.254 30 40 CEEB C#CC[n+]1cc(Br)cc(Br)c1 5368597 IMFYRJUNJGKXEH-UHFFFAOYSA-N 275.951 2.132 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C2\CCCc3ccccc32)n1 18126774 NJGSBSAMCREAGJ-QGOAFFKASA-N 268.320 2.231 30 40 CEEB CC(C)=C1C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)CC1=O 253387440 TXIKNNOOLCGADE-NEBZKDRISA-N 252.354 2.214 30 40 CEEB endogenous,in-man C=CCCn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O 2086964099 AMRCVTMICSZVRG-UHFFFAOYSA-N 294.713 2.368 30 40 CEEB CC(=O)c1ccc2[nH]c3c(c2c1)CCC/C3=N\CCO 1787876 SJTJDHQDMQISHL-BMRADRMJSA-N 270.332 2.488 30 40 CEEB biogenic Cc1noc(C)c1CS(=O)(=O)Cc1ccc(C#N)cc1 40498718 RIXLTLPKJMWSPW-UHFFFAOYSA-N 290.344 2.278 30 40 CEEB CCN(CC(C)(C)O)C(=O)N[C@@H](C)c1cccc(C#N)c1 89961014 UBIFSAPXQTYOAG-LBPRGKRZSA-N 289.379 2.422 30 40 CEEB CCOC(=O)c1nnsc1N/N=C/c1cccs1 8711565 MUDXHFRFZROHPZ-IZZDOVSWSA-N 282.350 2.222 30 40 CEEB CC(=O)c1cccc(O[C@@H](C)C(=O)N(C)CCC#N)c1 69816150 ZFNOOWUMVRBGFM-LBPRGKRZSA-N 274.320 2.029 30 40 CEEB Cc1ccsc1/C=N/Nc1ccc(S(N)(=O)=O)cc1 9613609 SKLGAZASFOIAGP-RIYZIHGNSA-N 295.389 2.150 30 40 CEEB CCN(Cc1ccoc1)[C@H](C(N)=O)c1ccc(C#N)cc1 95430639 YRHFJIIHGHOGMU-HNNXBMFYSA-N 283.331 2.200 30 40 CEEB C=CCN(CC=C)C(=O)N[C@H]1CCCC[C@H]1OC 74760067 FWRVGTVKUCCULH-QWHCGFSZSA-N 252.358 2.328 30 40 CEEB N#Cc1ccc(-c2nn3c(C#N)nnc3s2)cc1Cl 41126826 PXCKUBFMDJFQDY-UHFFFAOYSA-N 286.707 2.250 30 40 CEEB C=C(C)CCOC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 96442858 MSRKVPAKCCQKHX-GFCCVEGCSA-N 277.320 2.138 30 40 CEEB C=C[C@](C)(CC)C(=O)Nc1cccc(CS(N)(=O)=O)c1 97104357 ZNYJYKFXXOEVAO-CQSZACIVSA-N 296.392 2.016 30 40 CEEB N#Cc1nc(-c2ccccc2)oc1N1CCC[C@@H](O)C1 96346507 FCQXNWWFDDQMFH-GFCCVEGCSA-N 269.304 2.174 30 40 CEEB C=CCNC(=O)[C@]1(C)CC(c2ccccc2F)=NO1 96192529 XMRSDWVBLNMUDS-AWEZNQCLSA-N 262.284 2.011 30 40 CEEB N#Cc1c(-c2cccnc2)c2c([nH]c1=O)CCCC2 41308487 RUNLDFWAWWUKTR-UHFFFAOYSA-N 251.289 2.187 30 40 CEEB N#Cc1cccc(CN2CCC[C@H](C(=O)NCC3CC3)C2)c1 47979991 IWRWFMSSCZEUDG-KRWDZBQOSA-N 297.402 2.296 30 40 CEEB C#Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1 238077585 PMUVUSISNQCUDP-UHFFFAOYSA-N 275.352 2.436 30 40 CEEB CN(C)/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 13132839 WASQTOBHAMJLBW-FOCLMDBBSA-N 288.372 2.384 30 40 CEEB CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CO 13660151 CKASNEFFHUIZEG-AEGPPILISA-N 252.354 2.071 30 40 CEEB biogenic,in-vitro CC/C(O)=C1\C(=O)c2cc(OC)ccc2C[C@H]1C(=O)OC 17156467 HBYQXTDOBWLDPJ-VEOJIXDASA-N 290.315 2.445 30 40 CEEB CC(/C=C/c1cccs1)=N/C(=S)NC(N)=S 17314134 YXIOUDLMRQPQGZ-MDFVMQOBSA-N 269.420 2.340 30 40 CEEB N#C[C@@]12CCCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2N 19168254 DJHOEOZXGCGNIG-XGUBFFRZSA-N 258.369 2.471 30 40 CEEB Cc1cc(=O)oc2c(C(=O)/C=C/N(C)C)c(O)ccc12 1611258 JJTLJZHFERKBLE-VOTSOKGWSA-N 273.288 2.065 30 40 CEEB C=CC(=O)NCC(F)(F)C(F)(F)C(F)(F)F 2572057 SQBHHHGUOQBSBF-UHFFFAOYSA-N 253.117 2.122 30 40 CEEB CCc1ccc(C(=O)Nc2c(C#N)cnn2C)cc1 12996709 JJYRCRTXVZPDOO-UHFFFAOYSA-N 254.293 2.106 30 40 CEEB COc1ccccc1N/N=C(\C#N)C(=N)N1CCCCC1 66832 NNOHVDCIWUWMLE-LFAHGQQRSA-N 285.351 2.450 30 40 CEEB O=C(O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1 72398332 GMBFOUIRLYFUSQ-UHFFFAOYSA-N 289.294 2.365 30 40 CEEB O=c1c2c(oc3cc(OC[C@@H]4CO4)ccc13)CCC2 1590949 QBJYPNNFXLNYRS-SNVBAGLBSA-N 258.273 2.059 30 40 CEEB C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N(C)CC#N 69599838 PESHUCFBPSCYNT-VIFPVBQESA-N 286.253 2.455 30 40 CEEB N#Cc1ccc(OCC(=O)NCCOc2ccccc2)cc1 21940942 LQUYSUROZBLMEY-UHFFFAOYSA-N 296.326 2.132 30 40 CEEB CCOc1ccc(C(=O)N(CC#N)C2CC2)cc1OC 58282939 WJRVYFXNZCUUOZ-UHFFFAOYSA-N 274.320 2.222 30 40 CEEB CN(C(=O)CSc1nncs1)C1(C#N)CCCCC1 5101335 QFMOHBFKMONNSU-UHFFFAOYSA-N 296.421 2.315 30 40 CEEB C=CCNC(=O)c1sc2nc(C)cc(C)c2c1N 4693941 JZMGJPQJYOAUTB-UHFFFAOYSA-N 261.350 2.411 30 40 CEEB COc1ccccc1[C@@H](C#N)NC(=O)COC1CCCC1 71890168 DFGPRIRGZRDPRG-CQSZACIVSA-N 288.347 2.335 30 40 CEEB COCCN/C(=N/Cc1cccs1)NCC(C)(C)C 71804043 SVYQYLNZFZFKFS-UHFFFAOYSA-N 283.441 2.476 30 40 CEEB CCCS(=O)(=O)CCSc1ccccc1C#N 97032331 CDCMDIDIAZBRQC-UHFFFAOYSA-N 269.391 2.475 30 40 CEEB CNC(=O)[C@H](C)CN(C)c1ccc(C(F)(F)F)c(C#N)c1 97145008 NQXMRRUHIVTWDB-SECBINFHSA-N 299.296 2.395 30 40 CEEB COCCN(CCC#N)C(=O)Nc1cc(C)cc(C)n1 97142979 JGJRGKJUGWWRFO-UHFFFAOYSA-N 276.340 2.092 30 40 CEEB C[C@@H](C#N)CNC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 78597854 JNGJHXVOFIGJDI-HPOULIHZSA-N 292.722 2.358 30 40 CEEB CC/N=C(/NC[C@@H](c1cccs1)N1CCCC1)N(C)C 95959398 GUROEZDBOCGUPK-ZDUSSCGKSA-N 294.468 2.412 30 40 CEEB C=C1C(=O)OC[C@@H]1C/C=C(\C)C[C@@H]1C[C@@H](C)C(=O)O1 31163344 KFKSQOIZZRZEFC-QEDQDBDKSA-N 264.321 2.394 30 40 CEEB biogenic,in-vitro CSc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 223676239 HJFYZWSHLHTOIO-UHFFFAOYSA-N 274.324 2.382 30 40 CEEB Cn1nc(C#N)c2c1CN(Cc1ccsc1)CCC2 96254402 GFXDSWYSJOTMAK-UHFFFAOYSA-N 272.377 2.302 30 40 CEEB CCc1nc(CC(=O)N[C@H](C#N)CC(C)C)cs1 69529638 UPGCUVSOCXILEO-JTQLQIEISA-N 265.382 2.302 30 40 CEEB CCN(CCCC(=O)OC)Cc1ccc(C#N)cc1F 95397863 GJYAZTGSJSCQDJ-UHFFFAOYSA-N 278.327 2.472 30 40 CEEB C=CCn1ccn(-c2cccc3ccccc23)c(=O)c1=O 4570056 JAYDDWRCKXVXOS-UHFFFAOYSA-N 278.311 2.338 30 40 CEEB CN1C(=O)/C(=C\c2ccc(C#N)cc2)SC1=S 4791466 QUUXTWPTJIVSEC-UXBLZVDNSA-N 260.343 2.389 30 40 CEEB COc1ccc(O)c(/C=N/N=C2/C(=O)Nc3ccccc32)c1 3296466 MPFWWEVVMHNDJX-RQZCQDPDSA-N 295.298 2.176 30 40 CEEB N#Cc1ccccc1NC(=O)COC(=O)c1ccc(O)cc1 3275553 AZLXYYHKSODFLP-UHFFFAOYSA-N 296.282 2.059 30 40 CEEB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC#N)C1=O 3572833 VDNMRIVUYKBWON-GFCCVEGCSA-N 298.129 2.284 30 40 CEEB O=C(NCC#Cc1ccccc1)NCc1ccco1 49338835 JFKQQTJCRLUJGI-UHFFFAOYSA-N 254.289 2.131 30 40 CEEB CC(C)Cc1nc(OCC(=O)O)c(C#N)c2c1CCC2 13690305 LECATLSBLPMKEP-UHFFFAOYSA-N 274.320 2.104 30 40 CEEB COc1ccccc1-c1nnc(S[C@H](C)C#N)n1C 6147582 WVAULTPBCVLONV-SECBINFHSA-N 274.349 2.495 30 40 CEEB C=CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 7254561 OVAAXWZEWIIBDS-UHFFFAOYSA-N 298.389 2.356 30 40 CEEB N#Cc1ccc(Cn2cnc3sccc3c2=O)cc1 7494997 YBOMYLBAFHNCDG-UHFFFAOYSA-N 267.313 2.378 30 40 CEEB N#Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1 7942866 QQLLKAJXSCIEIK-UHFFFAOYSA-N 290.282 2.047 30 40 CEEB Cc1cccc(N/C(N)=N/CCOCC(F)(F)F)c1 72272434 QYVNYTBXVNINHJ-UHFFFAOYSA-N 275.274 2.301 30 40 CEEB Cc1noc(C)c1S(=O)(=O)Oc1cccc(F)c1C#N 95438648 PBMPXOQMEBBJGR-UHFFFAOYSA-N 296.279 2.070 30 40 CEEB Cc1cc(O)c(F)cc1B1OC(C)(C)C(C)(C)O1 170011680 RBLXWFSZYDOHJS-UHFFFAOYSA-N 252.094 2.139 30 40 CEEB CCCc1ccccc1NC(=O)C(=O)N(C)[C@@H](C)CC#N 132330679 QXKDUYVEPWVFRW-LBPRGKRZSA-N 287.363 2.338 30 40 CEEB COCCCn1c(C)nnc1-c1cccc(C#N)c1 97375729 YIEBQCVIOKCZCK-UHFFFAOYSA-N 256.309 2.162 30 40 CEEB O=C(C=C1NCCCCN1)c1cccc(Cl)c1 255188925 MQHRDCACUWTBBU-UHFFFAOYSA-N 250.729 2.337 30 40 CEEB Cc1nc(SCC(=O)NC2(C#N)CCCC2)oc1C 47558581 POYUELFVSJXVSL-UHFFFAOYSA-N 279.365 2.336 30 40 CEEB Cc1cc(C)nc(SCC(=O)N(C)C2(C#N)CCC2)n1 58416124 BUORXJROABNYKG-UHFFFAOYSA-N 290.392 2.090 30 40 CEEB C=CCCN(c1ccc(C(C)=O)cc1)S(C)(=O)=O 76019700 PLYLVRFMBQCVRZ-UHFFFAOYSA-N 267.350 2.231 30 40 CEEB O=C1OCc2ccc(-c3ccc(/C=N\n4cnnc4)o3)cc21 5771047 HOLNEMZXBPHQQH-FXBPXSCXSA-N 294.270 2.091 30 40 CEEB Cc1cccc(/C=C\C(=O)C(CN(C)C)CN(C)C)c1 17139653 XLJZTMBTUBNXEF-KTKRTIGZSA-N 274.408 2.317 30 40 CEEB N#C[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1 419786 GNOJOUJHGLYEPS-CYBMUJFWSA-N 251.289 2.403 30 40 CEEB CS(=O)(=O)OCc1cc(OC(F)(F)F)ccc1F 1857794454 HFBARGJQCPHECK-UHFFFAOYSA-N 288.218 2.201 30 40 CEEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCO 2566571 NFKLPTMMLYYXEQ-RRFJBIMHSA-N 286.436 2.059 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@@H](C(N)=O)C(C)C)n1 58180259 IBZGRAPCXYXDPV-LLVKDONJSA-N 263.366 2.172 30 40 CEEB C=CCOn1c(SCC=C)nc2ccccc2c1=O 2265257 RPIGELVOWMFRBC-UHFFFAOYSA-N 274.345 2.289 30 40 CEEB C=CCN1COc2ccc3c(C)cc(=O)oc3c2C1 57134950 SXEVGFZFSCMRNA-UHFFFAOYSA-N 257.289 2.439 30 40 CEEB CC/N=C(\NCc1noc(C)n1)N[C@H]1CCC[C@H](CC)C1 88965654 NXOZSFWKFJVILF-STQMWFEESA-N 293.415 2.402 30 40 CEEB C=CCN(C)C(=O)NCc1ccc(C)cc1N(C)C 119359694 ZEIGXZMTNRYXCT-UHFFFAOYSA-N 261.369 2.388 30 40 CEEB Cc1ccc(S(=O)(=O)OC2CN(C(C)(C)C)C2)cc1 26422652 OGMMGLKVYASIPU-UHFFFAOYSA-N 283.393 2.183 30 40 CEEB N#CCCN1CCC[C@H](C(=O)NC2CCCCC2)C1 49442805 ZZAGZBVZJLHOHY-ZDUSSCGKSA-N 263.385 2.061 30 40 CEEB C=C(C)C/N=C(/S)N/N=C/c1ccc([N+](=O)[O-])cc1 13683599 OOWRQOHQMLKBOX-RIYZIHGNSA-N 278.337 2.380 30 40 CEEB COCCn1nc(C)c(CNc2ccc(C#N)cn2)c1C 71830481 FAKMKCDFWKEEAL-UHFFFAOYSA-N 285.351 2.025 30 40 CEEB N#Cc1ccc(CN2C(=O)CC3(CCCC3)C2=O)cc1 5937700 PFHLKLOIDWTGLY-UHFFFAOYSA-N 268.316 2.378 30 40 CEEB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccc2C#N)C1 7310354 UMZHFAXGUVGLCM-TXEJJXNPSA-N 278.377 2.225 30 40 CEEB Cc1ccc(/N=C2/S[C@@H](C(=O)O)CC(=O)N2C)cc1C 17862902 QXKFTZUXGCZZHR-BFWGRDPESA-N 292.360 2.339 30 40 CEEB Cc1ccc(N2N=C(C#N)C(=O)N3CCCCC[C@H]32)cc1 33436180 LVTRHUCAWCZYEG-OAHLLOKOSA-N 282.347 2.423 30 40 CEEB N#CCCCn1nc(Br)nc1Br 71978788 ZICHRHYYFTYMOX-UHFFFAOYSA-N 293.950 2.107 30 40 CEEB CC(C)(C)OC(=O)N1CCC[C@@H](COC[C@H]2CO2)C1 95095868 UIBJRERBHFCXKB-NEPJUHHUSA-N 271.357 2.049 30 40 CEEB C=CCOc1ccc(OC(=O)c2ccc(C)[nH]c2=O)cc1 76067203 XWHNFPOJVZSZBE-UHFFFAOYSA-N 285.299 2.467 30 40 CEEB C#CCOc1ccc(C(=O)N[C@H](C#N)CCC)cc1 89949399 JFNSPQCBNLVJCB-ZDUSSCGKSA-N 256.305 2.121 30 40 CEEB N#Cc1ccc(N2CCC[C@@H]2CN2CCCCC2)nc1 160443320 DSEJYLGEYNQQEE-OAHLLOKOSA-N 270.380 2.408 30 40 CEEB CN(C)C(=NCc1ccc(Br)o1)N(C)C 252507393 WJRVUNLUPLUXDD-UHFFFAOYSA-N 274.162 2.021 30 40 CEEB Cc1noc(C)c1CC(=O)Nc1sccc1C#N 6881791 OYDRQCKRTWPULG-UHFFFAOYSA-N 261.306 2.406 30 40 CEEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1ccncc1 499414 ZTRUUEUGSRNWAV-DJKKODMXSA-N 289.298 2.155 30 40 CEEB C=CCN1C(=O)C(=O)/C(=C(/C)O)[C@@H]1c1ccc(OC)cc1 101152726 XVCCMFKGUZPJNP-ZVHGMHCTSA-N 287.315 2.166 30 40 CEEB Cc1nc(NCc2ccccn2)c(C#N)c(C)c1[N+](=O)[O-] 20841398 FCAROBMZIYBXBP-UHFFFAOYSA-N 283.291 2.485 30 40 CEEB COc1ccccc1NC(=O)[C@H](C#N)Cc1cccnc1 419735 UWJODZSHBNFECI-ZDUSSCGKSA-N 281.315 2.411 30 40 CEEB N#CCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1 53400632 UWWCDQBEIGGZEI-UHFFFAOYSA-N 283.297 2.347 30 40 CEEB N#Cc1cc([N+](=O)[O-])c(N2CCCCC2)c([N+](=O)[O-])c1 26508674 KHVGRZDIORFMFT-UHFFFAOYSA-N 276.252 2.365 30 40 CEEB Cc1nnc(N(C)Cc2ccc3c(c2)OCO3)c(C#N)c1C 24054466 ZAUODLPDIVMWBX-UHFFFAOYSA-N 296.330 2.330 30 40 CEEB CCc1ccc(-c2noc(CN(C)CC#N)n2)cc1 58291678 BXKIAUHIMNZECF-UHFFFAOYSA-N 256.309 2.254 30 40 CEEB CCc1c(C(=O)N(C)CCC#N)[nH]c(C)c1C(C)=O 58379411 BVRDOERRYWZWAM-UHFFFAOYSA-N 261.325 2.074 30 40 CEEB Clc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4106435 YTRXJJNZMUWIRD-BLLMUTORSA-N 272.699 2.452 30 40 CEEB N#Cc1cc2nc(S)n(C[C@@H]3CCCO3)c2cc1C#N 15083043 QZZNTOCRGKAQMR-NSHDSACASA-N 284.344 2.247 30 40 CEEB Cc1cc(C(F)(F)F)c(C#N)c(SCCC(N)=O)n1 8990628 BQARPWXELVVHMB-UHFFFAOYSA-N 289.282 2.248 30 40 CEEB CC1(C)CCC[C@@](C)(C#CCN2CCC(=O)CC2)O1 19933931 FFPBUCGYCBWNEH-INIZCTEOSA-N 263.381 2.393 30 40 CEEB N#CCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl 97097940 QGBIMNDSRKCYPK-UHFFFAOYSA-N 288.712 2.326 30 40 CEEB CSC[C@](C)(O)CNc1cccc(F)c1C#N 78022452 OVNLQOKXDSUNRU-GFCCVEGCSA-N 254.330 2.223 30 40 CEEB C[C@@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccc(C#N)cc1 78897784 YZMRWUDRMPBXKJ-DYVFJYSZSA-N 297.402 2.295 30 40 CEEB CC[C@H](C)n1c(C#N)cc(N)c1O[C@H](C)COC 225877043 KVUPDHZYYSNXOH-VHSXEESVSA-N 251.330 2.327 30 40 CEEB CCNC(=O)c1cccc(Oc2ncccc2C#N)c1 96452865 BNLJLZZCJODQLI-UHFFFAOYSA-N 267.288 2.495 30 40 CEEB N#Cc1cccc(N2CCN(Cc3cccc(F)c3)CC2)n1 268863028 RVDURAPDEIFOII-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB N#CCOc1cccc(NC(=O)NCc2cccnc2)c1 48516494 JNDMLGDLJGOCPN-UHFFFAOYSA-N 282.303 2.306 30 40 CEEB O=C(CO)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565661341 IOQMVMUNODQKSF-UHFFFAOYSA-N 286.143 2.135 30 40 CEEB C=C(Cl)CN(C)C1CCN(c2ncccn2)CC1 95432238 AAKGETUUESDPEI-UHFFFAOYSA-N 266.776 2.130 30 40 CEEB O=C1Nc2c(C(=O)O)cccc2/C1=N/Nc1ccccc1 4266110 ZGICKHOQZAIHRQ-UHFFFAOYSA-N 281.271 2.153 30 40 CEEB O=C1N[C@H](c2ccccc2)C(C(=O)c2ccco2)=C1O 808094 JXEWJGPFGRIDPH-GFCCVEGCSA-N 269.256 2.146 30 40 CEEB Cc1nnc(S)n(/N=C/C2=CC[C@@H]3C[C@@H]2C3(C)C)c1=O 102976738 PKFFXQASRYKWAK-YIVCQGGYSA-N 290.392 2.062 30 40 CEEB CC(=O)/C=C(\C)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13879040 TWXICRBNLQTRHM-ZHACJKMWSA-N 285.347 2.389 30 40 CEEB N#Cc1cc(F)c(N2CCC[C@H](C3OCCO3)C2)c(F)c1 71904176 XXUBJLGZJVIQRZ-NSHDSACASA-N 294.301 2.426 30 40 CEEB CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1O 5410339 LGJYOXJSCHCLNW-RIYZIHGNSA-N 292.364 2.116 30 40 CEEB N#Cc1ccc(NCCCNc2ccc(C#N)cn2)nc1 30517078 BOQBCFKBDDKYKB-UHFFFAOYSA-N 278.319 2.134 30 40 CEEB N#Cc1ccc(COc2cccnc2[N+](=O)[O-])cc1 3333567 CTUGINZVEOMWMP-UHFFFAOYSA-N 255.233 2.440 30 40 CEEB C=CCN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 10498223 JKWIOJSOUGYKMV-ZDUSSCGKSA-N 264.712 2.293 30 40 CEEB N#Cc1ccc(OCC(=O)Nc2nccs2)cc1 5575511 OPNMSLYYAKMXRF-UHFFFAOYSA-N 259.290 2.032 30 40 CEEB C[C@H](c1cccnc1)N1CCN(C[C@@H](C#N)CCC#N)CC1 76040523 GJBTWFOUWKQQPI-HZPDHXFCSA-N 297.406 2.204 30 40 CEEB C/N=C(\NCCCCCCC(=O)OC)NC1CCCC1 78752062 JHACWKULWDOVFR-UHFFFAOYSA-N 283.416 2.218 30 40 CEEB C=CC[C@]1(C(=O)OC)SC=C(C(=O)OCC)S1 24494839 KRWWPHVGZRGNLT-NSHDSACASA-N 274.363 2.316 30 40 CEEB Cc1ccc(S(=O)(=O)OCCC2(C)N=N2)cc1 34337106 MZQMGXQUJVZNBT-UHFFFAOYSA-N 254.311 2.272 30 40 CEEB C=CCn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3 40266236 HBMYRVIUTTUQHJ-UHFFFAOYSA-N 291.376 2.078 30 40 CEEB CN1CCN(c2ccc(-n3cccc3)cc2C#N)CC1 226280034 ITYAKSPMWJQIQL-UHFFFAOYSA-N 266.348 2.101 30 40 CEEB C=C(Br)CN[C@H](CO)c1ccccc1 63002612 BTEABZOASILWJG-LLVKDONJSA-N 256.143 2.218 30 40 CEEB C=CCNC(=S)Nc1nc(-c2csc(N)n2)cs1 5480603 IYCIISGXTVYZIP-UHFFFAOYSA-N 297.434 2.321 30 40 CEEB CC1=CC(=O)[C@@H](/C(C)=N/c2ccccc2[N+](=O)[O-])C(=O)O1 17299127 BMGRSPZTPOKGEG-GULXKOIASA-N 288.259 2.333 30 40 CEEB CCN1CCC2(C=C(c3ccccc3)NC(=O)[C@H]2C#N)CC1 19624369 OMWMQCSDXFJNES-OAHLLOKOSA-N 295.386 2.399 30 40 CEEB N#Cc1cccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1 12768781 WMORAZNLJCRAJI-CHWSQXEVSA-N 270.288 2.164 30 40 CEEB CCCc1nn(Cc2cccc(F)c2)c(N)c1C#N 127812098 WIONIKROALADIF-UHFFFAOYSA-N 258.300 2.477 30 40 CEEB COc1ccccc1NCC(=O)NC1(C#N)CCCCC1 30284264 OAAXFOIBBCWVPK-UHFFFAOYSA-N 287.363 2.450 30 40 CEEB C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 3219523 MGXXXDOZEVAFFA-GZMMTYOYSA-N 292.722 2.349 30 40 CEEB C=CCn1c(S[C@H](C)C(N)=O)nc2ccccc21 4485656 QBPJHZITOJQMBK-SECBINFHSA-N 261.350 2.188 30 40 CEEB C=CCN1CCN(c2cc(C)nc(C(C)C)n2)CC1 52685314 HTQNKUAOHGUGRA-UHFFFAOYSA-N 260.385 2.216 30 40 CEEB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2C#N)no1 9455320 ZIVGDPHKMWVYDF-JTQLQIEISA-N 271.276 2.261 30 40 CEEB O=C1Nc2ccccc2/C1=N/Nc1cccc(C(=O)O)c1 6673754 VUANULQLWQUHFU-UHFFFAOYSA-N 281.271 2.153 30 40 CEEB C=CCn1c(-c2ccc(OC)cc2)nn(CO)c1=S 6756023 MACNWYZTOJGVGG-UHFFFAOYSA-N 277.349 2.225 30 40 CEEB C=CCNc1nc2nonc2nc1NCc1ccccc1 15078020 UEGWNORLZIUWBM-UHFFFAOYSA-N 282.307 2.223 30 40 CEEB CCOc1ccc(/C(C)=N\Nc2ccc3nncn3n2)cc1 4904786 VQTRYGGXQKQDCR-BOPFTXTBSA-N 296.334 2.359 30 40 CEEB CC(=O)c1ccc(CNC(=O)c2cccc(C#N)c2)nc1C 95977916 HNYJAPYFYDRUGM-UHFFFAOYSA-N 293.326 2.394 30 40 CEEB CCc1nc(CN/C(=N/C)N[C@@H](C)CC)cs1 81710199 FPTOQWWDUFPDJF-VIFPVBQESA-N 254.403 2.169 30 40 CEEB C[C@H](NCCOc1cccc(C#N)c1)[C@@H]1CCCO1 97111530 MPDGKIXQPHIBTH-WFASDCNBSA-N 260.337 2.094 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1CCc2ccccc2C1 28295178 VPTTUFXGZFVCHC-QGZVFWFLSA-N 287.403 2.224 30 40 CEEB COc1ccc2c3c1O[C@@H]1CC(=O)C=C[C@]31CCN(C)C2 4097653 QENVUHCAYXAROT-RHSMWYFYSA-N 285.343 2.059 30 40 CEEB biogenic,in-vitro N#CCCCCN1C(=O)c2cccc(Cl)c2S1(=O)=O 225644060 RFUYZDCXMNYKQU-UHFFFAOYSA-N 298.751 2.178 30 40 CEEB C[C@](C#N)(NC(=O)CSc1nccs1)C1CC1 48874157 NYWOCTOOCVXXLH-LLVKDONJSA-N 267.379 2.044 30 40 CEEB CC[C@H](C)/C(O)=N/S(=O)(=O)N1CCc2ccccc2C1 78530441 ZQDFXRPPZGMVKK-NSHDSACASA-N 296.392 2.292 30 40 CEEB C=CCn1c(CNC(=O)c2ccccc2)n[nH]c1=S 5817007 CFSFYGFRGMVGJG-UHFFFAOYSA-N 274.349 2.057 30 40 CEEB CO/N=C1\C[C@H](NC(=O)C(F)(F)F)c2ccsc21 5822594 CUWNZTWJLCDXCB-CVGNGREPSA-N 278.255 2.222 30 40 CEEB C=C1C[C@H](CCCC[C@@H]2CC(=C)C(=O)O2)OC1=O 17024458 QNKCYUSAONUMSY-TXEJJXNPSA-N 250.294 2.290 30 40 CEEB CC(=O)C1=C(C)NC(=S)[C@@H](C#N)[C@H]1c1cccnc1 495286 AAXWDIXPFACKLH-WCQYABFASA-N 271.345 2.099 30 40 CEEB CC1CCN([C@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 23220047 OPMCFMOLPVAWRB-UKRRQHHQSA-N 265.401 2.161 30 40 CEEB Cc1nn(C)cc1C(=O)/C=C/c1cc2ccccc2[nH]c1=O 54806771 SNGIVFVCCOTDEO-BQYQJAHWSA-N 293.326 2.466 30 40 CEEB C[C@@H]1C[C@](O)(C#CCN(C)c2ccccc2)[C@H](C)CN1C 4456038 GDXDUROGMQXTIE-JFIYKMOQSA-N 286.419 2.217 30 40 CEEB CC/N=C(/NCc1ccc(Cl)nc1)NC(C)C 72603666 AVHHHVUOFBPBCV-UHFFFAOYSA-N 254.765 2.199 30 40 CEEB COc1ccc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1 12659311 JCWTXBDZUABASM-UHFFFAOYSA-N 286.213 2.468 30 40 CEEB N#Cc1ccc(C(=O)NCC(=O)OCc2ccccc2)cc1 6460264 NRHXLESOTPUEAO-UHFFFAOYSA-N 294.310 2.031 30 40 CEEB CCC(CC)NC(=O)[C@@H]1CN(CC#N)c2ccccc2O1 58228923 NHQUTPRMXNHZGS-HNNXBMFYSA-N 287.363 2.082 30 40 CEEB O/N=C1/CCC[C@@H]1N1CCN(c2ccc(F)cc2)CC1 100964954 SGJUIXFWMLKIIU-YIQZXQSLSA-N 277.343 2.330 30 40 CEEB CC(=O)/C=C(/C)Nc1c(C)n(C)n(-c2ccccc2)c1=O 100834449 TWXICRBNLQTRHM-KHPPLWFESA-N 285.347 2.389 30 40 CEEB CCCCC1=C(O)/C(=N/NC(=N)N)c2ccccc2C1=O 104230789 VEHFVWUDURPLTH-LDADJPATSA-N 286.335 2.072 30 40 CEEB O=C(N/C=N/O)NOCc1ccc(Cl)cc1Cl 3040998 INYLKSIJMGWQKT-UHFFFAOYSA-N 278.095 2.142 30 40 CEEB N#CCCn1nnc(-c2ccc(Br)cc2)n1 16048387 BPXFGIAVMIJHRJ-UHFFFAOYSA-N 278.113 2.016 30 40 CEEB C/N=C(\NCCOC)NCc1cccc(C(F)(F)F)c1 75583088 SVANEGIDOCUCQT-UHFFFAOYSA-N 289.301 2.017 30 40 CEEB C=CC[C@]1(/C(=C/CC)CCC)C(=O)NC(=O)N=C1N 31688004 NPKKIHBGSHEGJF-DNGMOHDESA-N 263.341 2.292 30 40 CEEB Cc1cc(C)nc(N/N=C\c2ccc3c(c2)OCO3)n1 33921823 RMNMBWCBXZBMNY-CHHVJCJISA-N 270.292 2.268 30 40 CEEB COC(=O)c1ccc(-c2cc(C)nc(N)c2C#N)cc1 33341364 APTUQZCLXRLDDZ-UHFFFAOYSA-N 267.288 2.298 30 40 CEEB CN(C(=O)[C@H]1C[C@@H]1c1cnn(C)c1)c1cccc(C#N)c1 69167096 VWHQXPWDQKYWGX-CABCVRRESA-N 280.331 2.058 30 40 CEEB C=CCNC(=O)c1cnc(-c2ccc(OC)cc2)nc1C 222575348 GHFQFUNYRZUCQF-UHFFFAOYSA-N 283.331 2.376 30 40 CEEB C=CCN1C(=O)CC[C@]12CCCN(C[C@@H]1CCOC1)CC2 96217848 HACDIRBCFJOWBD-RDJZCZTQSA-N 292.423 2.056 30 40 CEEB N#CCCN(CC1CC1)C(=O)Cc1ccc([N+](=O)[O-])cc1 69897431 UWAVCXZHRUVNJU-UHFFFAOYSA-N 287.319 2.290 30 40 CEEB N#Cc1cccc(COC(=O)CCN2CCSC2=O)c1 32824296 DVDRLZDTTDNVPL-UHFFFAOYSA-N 290.344 2.160 30 40 CEEB N#Cc1nccnc1NCc1cccc(-n2cccn2)c1 32558269 IJRRUNBSCFYFAR-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB CC1=NNC(=O)[C@@H]1[C@H](c1ccc(Cl)cc1)C(C#N)C#N 100548419 FTHLGEWJETWHOJ-QWHCGFSZSA-N 286.722 2.209 30 40 CEEB CC(C)C[C@@H](C)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 27139055 BBGMDSRKTBSMAP-DOMZBBRYSA-N 265.401 2.161 30 40 CEEB C=CCCCCCCCCC(=O)Nc1c[nH]c(=O)[nH]c1=O 2126670 POEWEUKBLKMRFK-UHFFFAOYSA-N 293.367 2.309 30 40 CEEB biogenic C=CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1C 8316824 LIIZBGMKAGGOKN-OAHLLOKOSA-N 288.391 2.442 30 40 CEEB OC1=NCCN(C/C(O)=N/c2cccc3ncccc23)C1 82097282 QRNSDKMEAQYFNB-UHFFFAOYSA-N 284.319 2.095 30 40 CEEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 409381179 RYHUAEVFESVEEQ-YXAMBPQSSA-N 292.338 2.255 30 40 CEEB C=CCN1CCC[C@@H](c2nnc3n2CCCCC3)C1 65588780 VIKPCWIQPRCUBM-CYBMUJFWSA-N 260.385 2.370 30 40 CEEB C=CCCOCC(=O)N1CCCC[C@H]1Cn1cc(C)cn1 69979512 ZQTODVVDMCWXFS-HNNXBMFYSA-N 291.395 2.165 30 40 CEEB Cc1ccnc(NC(=O)CN(C)c2ccc(C#N)cc2F)c1 84250841 PJWODQDWAHAQBY-UHFFFAOYSA-N 298.321 2.476 30 40 CEEB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO 33374173 NFKLPTMMLYYXEQ-KKUMJFAQSA-N 286.436 2.059 30 40 CEEB N#Cc1ccc(OCCn2ncc3ccccc3c2=O)cc1 32741463 AUHPIVRSHNFAJU-UHFFFAOYSA-N 291.310 2.347 30 40 CEEB C=CCn1nc(Cc2ccc(F)cc2)c(C#N)c1N 225837077 RQBCMZQZPSTBDP-UHFFFAOYSA-N 256.284 2.253 30 40 CEEB CCOC(=O)c1nn(CC)cc1C#C[Si](C)(C)C 675031860 QDBCCPVICJPGEO-UHFFFAOYSA-N 264.401 2.309 30 40 CEEB N#Cc1ccc(S(=O)(=O)N2[C@H]3C=CC[C@H]2CC3)cc1 218764866 FZWWWAYNSOFMRE-STQMWFEESA-N 274.345 2.040 30 40 CEEB CCCC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2C 102675920 FYGYKMDOIGZNQO-MPXAEWJHSA-N 286.335 2.479 30 40 CEEB N/N=C(\C=C1/C(=O)Nc2ccccc21)c1ccccc1 104152716 QQEUPHGOFZYODT-MJOKAOIMSA-N 263.300 2.385 30 40 CEEB COc1ccc(-c2ccc(C#N)c(SCC(N)=O)n2)cc1 12249721 JOZBAEWFQKVYAQ-UHFFFAOYSA-N 299.355 2.206 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1 2963587 LIELVKLOFLWIGJ-YDWXAUTNSA-N 278.180 2.142 30 40 CEEB C#CCNC(=O)c1sc(C)nc1-c1ccccc1 25388984 ZJSNPGSDYTVMKH-UHFFFAOYSA-N 256.330 2.482 30 40 CEEB C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1C#N 7377688 WRMKWOUOCSEMOZ-LLVKDONJSA-N 264.350 2.121 30 40 CEEB COc1ccc(C(=O)NCC#Cc2ccccc2)cc1 58558056 IEXOTGVVOHPYKK-UHFFFAOYSA-N 265.312 2.477 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(F)c1 10843550 GSYGYFNZPYDHBO-CHWSQXEVSA-N 284.290 2.149 30 40 CEEB C#CCNC(=O)C(C)(C)c1cccc(Br)c1 69451944 SQNCZWQLENSGTO-UHFFFAOYSA-N 280.165 2.476 30 40 CEEB COc1cccc(/N=C/c2c(CO)cnc(C)c2O)c1 5110495 WHTQPBJYLYCRPX-CAOOACKPSA-N 272.304 2.347 30 40 CEEB C/C(=N\Oc1cc(N)cc([N+](=O)[O-])c1)c1cccnc1 5896015 RYAQBEWAPMWOCT-CXUHLZMHSA-N 272.264 2.375 30 40 CEEB COCCS[C@@H]1CCN(c2sccc2C#N)C1=O 83095768 RAAAKOJDXJEBTI-SNVBAGLBSA-N 282.390 2.105 30 40 CEEB N#Cc1ccc(OS(=O)(=O)c2ccccc2C#N)cc1 9256531 NPVCURGXJNQGRD-UHFFFAOYSA-N 284.296 2.198 30 40 CEEB CC1([C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)OCCO1 97108136 XKHYTFJLNFDBIA-MRXNPFEDSA-N 299.370 2.040 30 40 CEEB C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1ccc(C#N)cc1 78897789 YZMRWUDRMPBXKJ-GUYCJALGSA-N 297.402 2.295 30 40 CEEB CC(C)[C@H](C#N)OC(=O)c1ccc2nccnc2c1 95997403 MNMOLGWJOWZTCT-ZDUSSCGKSA-N 255.277 2.335 30 40 CEEB COC[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O 218351756 UOUVLXSNCLGWDJ-AGIUHOORSA-N 299.779 2.007 30 40 CEEB CCc1n[nH]c(Sc2ccc(C#N)cc2[N+](=O)[O-])n1 42633159 FUMNKJSYGXDOOC-UHFFFAOYSA-N 275.293 2.298 30 40 CEEB CC[C@H](C)OCC(=O)Nc1nc2c(cc1C#N)CCC2 89818133 SPJPVZKJCWTLHR-JTQLQIEISA-N 273.336 2.196 30 40 CEEB N#C[C@@H]1CCC[C@@H](Nc2ccc(CNC(N)=O)cc2)C1 194545881 NRFWIQGZXSAXTC-TZMCWYRMSA-N 272.352 2.349 30 40 CEEB C[C@H](CNS(=O)(=O)CCCC#N)c1ccsc1 96444327 KIOHRGIKKIAODQ-SNVBAGLBSA-N 272.395 2.075 30 40 CEEB C#CC[C@@H](C)OC(=O)c1ccc(N2CCOCC2)c(F)c1 91698792 OXLGPPWUHQXFSV-GFCCVEGCSA-N 291.322 2.231 30 40 CEEB COc1ccc(/C(=N/N)C(=O)c2ccccc2)cc1 16932534 YTVJJTMXSKXWPY-VKAVYKQESA-N 254.289 2.241 30 40 CEEB CC(=O)/C(=N\Nc1ccc(F)cc1)C(=O)C(F)(F)F 5480814 FWUHCPFPCXHBON-RQZCQDPDSA-N 276.189 2.314 30 40 CEEB Cc1nccn1CC1CN(Cc2ccc(C#N)cc2)C1 1849643360 FTJDSSUEUJOIPC-UHFFFAOYSA-N 266.348 2.195 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1ccc(Br)o1 6557123 IWZWTEHTDRSERZ-ONNFQVAWSA-N 287.142 2.487 30 40 CEEB C=C(C)CNC(=S)NCCc1ccc(OC)c(OC)c1 6262214 WPZZJRLXFWQXKW-UHFFFAOYSA-N 294.420 2.287 30 40 CEEB CC(=O)c1ccc(-n2c(C)cn(CCC#N)c2=O)cc1 60379117 CPLHLCLOGDJTLD-UHFFFAOYSA-N 269.304 2.064 30 40 CEEB N#CCCOc1ccc(OCCC#N)c([N+](=O)[O-])c1 12428547 YEIGETWBCXBZFH-UHFFFAOYSA-N 261.237 2.180 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H](O)c2ccccc2)c1 35109069 GZSAIGGYNGEXDR-HNNXBMFYSA-N 266.300 2.022 30 40 CEEB CCOC1=CC(=O)[C@H](C(=O)OC)[C@H](c2ccccc2)C1 3156570 AFSDWJIWDXLYGS-DZGCQCFKSA-N 274.316 2.453 30 40 CEEB N#Cc1ccccc1S(=O)(=O)Oc1ccccc1 10277289 YJAWRSSPLDNTRK-UHFFFAOYSA-N 259.286 2.326 30 40 CEEB CC(C)CC(=O)NC(=S)Nc1cccc(C#N)c1 2136422 GFUDCECWXRQZLP-UHFFFAOYSA-N 261.350 2.417 30 40 CEEB C[C@@H](O)[C@H]1CCCCN1CCOc1cccc(C#N)c1 70003665 IPZDBOGKWYCWNR-CZUORRHYSA-N 274.364 2.172 30 40 CEEB N#Cc1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1 12974080 KDQPYKHMMZFSAG-UHFFFAOYSA-N 283.375 2.259 30 40 CEEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccco1 4090459 XUIJXTRSOMNGIL-WQLSENKSSA-N 283.283 2.378 30 40 CEEB biogenic CC1(C)CC(=O)C2=C(C1)O[C@@H]1N(C3CC3)C(=O)C[C@@]21C 4108636 JWUBYSJZGFSHGA-HOCLYGCPSA-N 275.348 2.387 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1NC(=O)COc1ccc(C#N)cc1 9254103 PJYMBLHKPOLZKX-CHWSQXEVSA-N 287.363 2.231 30 40 CEEB O=[N+]([O-])c1ccc(CS(=O)(=O)OCC(F)(F)F)cc1 71872517 YSBZGEWZAFRHAJ-UHFFFAOYSA-N 299.226 2.004 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)Cc3cccs3)C2)cc1 97141955 MRULLBBZFGIOBI-UHFFFAOYSA-N 298.367 2.452 30 40 CEEB CCN(Cc1ccoc1)[C@@H](C(N)=O)c1ccc(C#N)cc1 95430640 YRHFJIIHGHOGMU-OAHLLOKOSA-N 283.331 2.200 30 40 CEEB Cc1cc(N2CCC(NC3CC3)CC2)c(C#N)c(C)n1 95973489 WSJCIZLFQUKSRA-UHFFFAOYSA-N 270.380 2.291 30 40 CEEB C#CCNC(=O)c1csc(-c2ccc(C)cc2)n1 32740756 QDOAAAOYAVVOSB-UHFFFAOYSA-N 256.330 2.482 30 40 CEEB N#Cc1cnn(-c2ccccc2C(F)(F)F)c1N 38877692 QEJFOBDVSHVJFB-UHFFFAOYSA-N 252.199 2.345 30 40 CEEB CCOC(=O)c1cc[n+](CC(=O)c2ccc(C)cc2)cc1 5027194 LICCTFXNCRMFNA-UHFFFAOYSA-N 284.335 2.342 30 40 CEEB N#Cc1ccc(=Nc2cccc(OC(F)F)c2)[nH]n1 2086962035 MQFITVDDAWLVBH-UHFFFAOYSA-N 262.219 2.115 30 40 CEEB Nc1ccc([N+](=O)[O-])cc1/C(=N/O)c1ccccc1 3896201 ONHUMNWRIVWZHH-FYWRMAATSA-N 257.249 2.404 30 40 CEEB Cc1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 6817095 XRPHTKSBISAJRP-UHFFFAOYSA-N 295.342 2.284 30 40 CEEB CC1CCC(NC(=O)CO/N=C(\N)c2ccccc2)CC1 22314876 ZWKJXMGYYRDLKC-UHFFFAOYSA-N 289.379 2.018 30 40 CEEB C#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCO3)c1 12538380 ICULEZVIOUJKTM-UHFFFAOYSA-N 294.310 2.447 30 40 CEEB C=C(Cl)COc1ccc2nc3n(c(=O)c2c1)CCC3 12900998 GNYRSFBLEUXISR-UHFFFAOYSA-N 276.723 2.474 30 40 CEEB biogenic C=CCNC1=NN=C(c2ccc(C)c([N+](=O)[O-])c2)CS1 71804343 VCLBBJADWMHNNJ-UHFFFAOYSA-N 290.348 2.486 30 40 CEEB CSC[C@@](C)(O)CNc1cccc(F)c1C#N 78022453 OVNLQOKXDSUNRU-LBPRGKRZSA-N 254.330 2.223 30 40 CEEB CC#CCNC(=O)NCC(C)(C)CC1CCOCC1 95977547 WOPYHTVEKYTPQQ-UHFFFAOYSA-N 266.385 2.152 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cc(F)cc(Cl)c1 132307730 KGYIWVGNCAMWAH-QMMMGPOBSA-N 297.717 2.178 30 40 CEEB C=CCNC(=S)NC[C@@H]1C[C@H](CCC(C)C)C(=O)O1 199405814 XRVXFVFCBFBZFF-RYUDHWBXSA-N 284.425 2.004 30 40 CEEB N#Cc1ccc(OCCN[C@H]2CCCSC2)cc1 97370923 MYIUNGSWGZOFQS-ZDUSSCGKSA-N 262.378 2.422 30 40 CEEB CC(C)(C)OC(=O)NCCOc1cccc(C#N)c1 95910988 BDQLXOPZPOLOIO-UHFFFAOYSA-N 262.309 2.462 30 40 CEEB N#CCN(CC#N)c1cccc(Br)c1 95915512 LJRVAUIGKRNKGV-UHFFFAOYSA-N 250.099 2.303 30 40 CEEB C/C(=N\c1cc([N+](=O)[O-])ccc1C)N1CCOCC1 319347 LLDBCKNLSNXYNC-SDNWHVSQSA-N 263.297 2.285 30 40 CEEB COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O 13303997 WJJXNLFZCBPLBN-OVCLIPMQSA-N 288.263 2.150 30 40 CEEB CC1(C)OB(c2cccc(Cl)c2O)OC1(C)C 206118913 LNMUHOGYPHHVBG-UHFFFAOYSA-N 254.522 2.345 30 40 CEEB CCN(CC)CCOC(=O)[C@H]1O[C@@H]1c1ccccc1 1691395 BQITUCOPGKNCRG-KGLIPLIRSA-N 263.337 2.012 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)C1=CCCCC1)CCO2 107775510 QUUPHMFUFUFLSJ-OAGGEKHMSA-N 291.391 2.448 30 40 CEEB N#CCCn1cnc2c(Br)cccc2c1=O 44041081 OTSKBDAQAICVBW-UHFFFAOYSA-N 278.109 2.073 30 40 CEEB N#Cc1ccc(N2CCc3c(sc(N)c3C#N)C2)nc1 12986391 RDQKFPFJFMQTOD-UHFFFAOYSA-N 281.344 2.031 30 40 CEEB C/C(=N/NC(N)=S)c1c[nH]c2ccc(Cl)cc12 4503153 ILOIWPYKYJKNJR-UUASQNMZSA-N 266.757 2.379 30 40 CEEB O=C(O)c1ccc(N/N=C/c2ccc(O)c(O)c2)cc1 5513376 FHPSJASPVFWTBT-OVCLIPMQSA-N 272.260 2.242 30 40 CEEB CCOc1ccc(C#N)cc1NC(=O)NC[C@](C)(O)CC 66161033 VIFLGUSZRQPLPA-OAHLLOKOSA-N 291.351 2.239 30 40 CEEB N#Cc1ccc(NC(=O)CSc2nc(C3CC3)n[nH]2)cc1 8940563 JAZRRWGDGBXSGC-UHFFFAOYSA-N 299.359 2.285 30 40 CEEB C#CCOc1cccc(COC(=O)c2ccccn2)c1 79023955 GCDKRPMVFNWNFL-UHFFFAOYSA-N 267.284 2.451 30 40 CEEB CN1CC[C@@H](C/N=C(\N)N(C)C2CC2)c2ccccc21 181466598 AHIIFSBZLQDCSO-LBPRGKRZSA-N 272.396 2.019 30 40 CEEB C=CCNC(=O)C(=O)Nc1ccc(Cl)cc1Cl 42645976 RETUISKYQFTWQL-UHFFFAOYSA-N 273.119 2.234 30 40 CEEB C#CCOCC1CCN(C(=O)OC(C)(C)C)CC1 43830483 SBDBMGGJLCMLBQ-UHFFFAOYSA-N 253.342 2.283 30 40 CEEB CCOC(C)(C)C(=O)Nc1ccc(OC)c(C#N)c1 225813996 JVGRWHPRQIEDEI-UHFFFAOYSA-N 262.309 2.320 30 40 CEEB N#Cc1ccc(NCCSCCCO)c(F)c1 96429425 AURDXFHPMGSMEU-UHFFFAOYSA-N 254.330 2.225 30 40 CEEB C#CCN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 1167404 XFRVSTAZAUCFIL-FLIBITNWSA-N 288.284 2.264 30 40 CEEB CN(c1ccccn1)C1CCN(c2ccc(C#N)cn2)CC1 1889102346 YSZJYMMKCYDIKE-UHFFFAOYSA-N 293.374 2.453 30 40 CEEB N#Cc1ccsc1NC(=O)c1ccc([N+](=O)[O-])o1 4330543 UEUNIVOKKUIRCS-UHFFFAOYSA-N 263.234 2.373 30 40 CEEB COC(=O)[C@H](Nc1cccc(CO)c1)c1cccc(C#N)c1 83029455 UHZAEFVBXTWSEZ-MRXNPFEDSA-N 296.326 2.377 30 40 CEEB N#Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1 9513778 TXIIFFVNJJTMPP-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB C=CCN(CC=C)CC(=O)Nc1ccc2c(c1)OCCO2 32679785 ALAKQISYTNWYAO-UHFFFAOYSA-N 288.347 2.070 30 40 CEEB CS[C@@H](C)/C(O)=N/S(=O)(=O)CCc1ccccc1 78411435 OECROAFSRAHEJW-JTQLQIEISA-N 287.406 2.267 30 40 CEEB CCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 203733322 RXTBSDCAPAQBGU-UHFFFAOYSA-N 272.157 2.355 30 40 CEEB N#Cc1cccnc1NC[C@@H]1Cc2ccccc2O1 25569861 ZLOAFPKBDCIAOY-ZDUSSCGKSA-N 251.289 2.369 30 40 CEEB Cc1c([C@H](C)NC(=O)c2ccc(C#N)cc2)cnn1C 31597567 DRRZTJLAHKWQQV-JTQLQIEISA-N 268.320 2.091 30 40 CEEB CC(C)(C)OC(=O)N1CCC(CC#N)(C(=O)O)CC1 260616457 ZPTFGPNXPKJCIT-UHFFFAOYSA-N 268.313 2.002 30 40 CEEB C=CC[C@H](NCCN1CCOCC1)c1ccccc1F 20130062 PDLAZXVFHYCZQZ-INIZCTEOSA-N 278.371 2.365 30 40 CEEB Cc1ccccc1[C@@H]1CC(=O)C=C(Nc2nonc2N)C1 102331026 DMGDPLPUKJAFKP-JTQLQIEISA-N 284.319 2.403 30 40 CEEB Cc1nn(C)c(C)c1C(=O)N(C)Cc1cccc(C#N)c1 25103975 AYULJPOQQMGEQP-UHFFFAOYSA-N 282.347 2.181 30 40 CEEB C[C@@H]1CCc2c(sc3nc(CC#N)[nH]c(=O)c23)C1 3276819 DTZPAZOQQCABIG-SSDOTTSWSA-N 259.334 2.175 30 40 CEEB C=CCNC(=O)CSc1ccc2c(c1)OCCCO2 10603335 DWXZWMFKOHSLCD-UHFFFAOYSA-N 279.361 2.242 30 40 CEEB C=CCNC(=O)[C@H](C)Sc1nc(-c2cccs2)n[nH]1 7260069 SJEYKGXBZLIAKM-QMMMGPOBSA-N 294.405 2.316 30 40 CEEB Cc1ccccc1[C@@H]1CN(c2nccnc2C#N)CCO1 78366849 LPFJJZIJTOQHRQ-HNNXBMFYSA-N 280.331 2.235 30 40 CEEB COc1ccc([C@@H](O)CNCc2ccc(C#N)cc2)cc1 37749078 PILHXMBRLNORTJ-KRWDZBQOSA-N 282.343 2.390 30 40 CEEB CC(C)[C@H](N)C(=O)N(Cc1cccc(C#N)c1)C(C)C 79421046 CSDFHGPNQOPMIS-HNNXBMFYSA-N 273.380 2.279 30 40 CEEB C=CCN(CC=C)CC(=O)NCc1sccc1C 79354261 XQPXACXYACPKMX-UHFFFAOYSA-N 264.394 2.347 30 40 CEEB N#CCC1(COC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1 96442797 PLISYTYPBZMYDZ-UHFFFAOYSA-N 275.264 2.028 30 40 CEEB C=CCN1C[C@@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1=O 96245010 IHZGYXVOXZETOV-JSGCOSHPSA-N 276.405 2.133 30 40 CEEB COc1ccccc1/C(CNC(=O)OC(C)(C)C)=N\O 599884664 HTUSGKMCLUBSPQ-WJDWOHSUSA-N 280.324 2.398 30 40 CEEB CCOC(=O)/C(=N\Nc1ccccc1Cl)C(C)=O 17128883 JVLGUIBFGNVKOX-PTNGSMBKSA-N 268.700 2.260 30 40 CEEB CC(=O)N1CCC(Nc2cccc(F)c2C#N)CC1 35014129 MSKPGZFOABCUMW-UHFFFAOYSA-N 261.300 2.120 30 40 CEEB N#CC1CCN(C(=O)c2ccnc(OCC3CC3)c2)CC1 253403758 QJZXRWOAUWFODA-UHFFFAOYSA-N 285.347 2.246 30 40 CEEB C=C(C)C(=O)OC[C@H](C)OC(=O)c1ccccc1C(=O)O 6020838 HQYSAIKKBLWFBW-JTQLQIEISA-N 292.287 2.049 30 40 CEEB O=C(C[n+]1ccnc2ccccc21)c1cccc([N+](=O)[O-])c1 1667265 LLQRQQDVXANNFB-UHFFFAOYSA-N 294.290 2.313 30 40 CEEB COC(=O)c1cc(-c2ccccc2F)nc2c(C#N)cnn12 20605725 ONSMGYRYHXTGNH-UHFFFAOYSA-N 296.261 2.194 30 40 CEEB Cc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(Cl)cc1 101263735 JVZQNPJFRZHMFS-UHFFFAOYSA-N 284.710 2.037 30 40 CEEB C[C@H](CC#N)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 58357078 CLFCZEBFRFIVMQ-CYBMUJFWSA-N 296.374 2.228 30 40 CEEB CCOC(=O)CSc1nc(C)cc(COC)c1C#N 12843337 WFXWWEWFECQCRJ-UHFFFAOYSA-N 280.349 2.063 30 40 CEEB CN(C)c1cccc(NC(=O)C2(C#N)CCCC2)n1 96006480 FPGDNVWYCZQEBS-UHFFFAOYSA-N 258.325 2.170 30 40 CEEB CC(C)(C)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 65624235 MVFPHYFMZCYUKD-UHFFFAOYSA-N 289.354 2.392 30 40 CEEB N#Cc1cccc(COC(=O)c2cccc(NC(N)=O)c2)c1 14599847 LCRUZDSVVFLRBR-UHFFFAOYSA-N 295.298 2.406 30 40 CEEB CCc1nn2c(N)c(C#N)nnc2c1-c1cccc(Cl)c1 9287675 GXJJBLHQSVXLNU-UHFFFAOYSA-N 298.737 2.461 30 40 CEEB CCc1nc(CN/C(=N/C)N[C@H](C)CC)cs1 81710201 FPTOQWWDUFPDJF-SECBINFHSA-N 254.403 2.169 30 40 CEEB C#CC[C@H](C)OC(=O)[C@H]1CCCN(c2ccccn2)C1 95444296 MQFZXMJHZWJEBV-KBPBESRZSA-N 272.348 2.253 30 40 CEEB CCOc1ccc(NC(=O)C(C)(C)OC)c(C#N)c1 225789464 IWBRLSXEUBAVIR-UHFFFAOYSA-N 262.309 2.320 30 40 CEEB N#Cc1c(F)cccc1Nc1cccc(NC(=O)CO)c1 86187931 ICLQBTGPUDGUPS-UHFFFAOYSA-N 285.278 2.372 30 40 CEEB CC(=O)Oc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 225785679 JKCIKQIFVZJCAN-UHFFFAOYSA-N 260.293 2.468 30 40 CEEB COc1ccc(CCCN=c2cc(C#N)cc[nH]2)cc1OC 330031639 BPIPERAHCVLKKS-UHFFFAOYSA-N 297.358 2.437 30 40 CEEB CC[C@@H](/C(=N/O)c1ccccc1F)S(=O)(=O)CC 96524611 TVDMWDQVTJNBTG-DLGQCPFBSA-N 273.329 2.217 30 40 CEEB N#CCCN(Cc1ccccn1)C(=O)Nc1cccnc1 96455664 NQRZGYOEISZTJP-UHFFFAOYSA-N 281.319 2.424 30 40 CEEB N#CCC1(CNC(=O)N2CCC[C@@H]2[C@@H]2CCCO2)CC1 252488048 IHYSMAGSCVFUFT-OLZOCXBDSA-N 277.368 2.033 30 40 CEEB N#Cc1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1 102232389 ILEOKVNULCDQMJ-IMIFBBOLSA-N 282.299 2.020 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1NC(=O)c1ccc(C#N)cc1 8987870 KHHVORAEYDCYRQ-VXGBXAGGSA-N 257.337 2.466 30 40 CEEB CC[C@@H]1CO[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1 1565550923 IAIFUTCBPULLFI-XJKSGUPXSA-N 276.380 2.488 30 40 CEEB N#CC(C#N)CN(C1=NCCO1)c1cccc2c1CCCC2 1614960 YSCCRNNFOIYVEK-UHFFFAOYSA-N 294.358 2.421 30 40 CEEB CCCCCCC[C@]1(C)NC(=O)N(NC(=O)C(C)C)C1=O 102949240 DKLZYASGAOFPJR-HNNXBMFYSA-N 297.399 2.345 30 40 CEEB Cc1ccccc1/C=N/c1ccc(S(N)(=O)=O)cc1 561318 LOLFXADRAMSSPF-MHWRWJLKSA-N 274.345 2.393 30 40 CEEB N/C(=N\OC(=O)c1cccc(Cl)c1)c1ccccn1 6198470 LZVDHDHLNVWARW-UHFFFAOYSA-N 275.695 2.212 30 40 CEEB C[C@H](Oc1cccc(C#N)c1)C(=O)NC1CCCC1 6401350 ZYJXJHNNARYNEU-NSHDSACASA-N 258.321 2.384 30 40 CEEB C=CCNC(=O)c1ccc(SC)c([N+](=O)[O-])c1 6557903 UOBBVDTWMRPGDA-UHFFFAOYSA-N 252.295 2.233 30 40 CEEB C=CCOc1cccc(/C=C2/SC(=N)NC2=O)c1 5847524 QCHJPKWVQYJJRN-DHZHZOJOSA-N 260.318 2.390 30 40 CEEB Cc1cc(OCc2nc(C3CC3)no2)c(C#N)c(C)n1 95435009 CMWMHYXISYTKKX-UHFFFAOYSA-N 270.292 2.410 30 40 CEEB COc1cc(CNc2ncccc2C#N)ccc1O 73589331 NPJZXIJNLMBDMN-UHFFFAOYSA-N 255.277 2.280 30 40 CEEB C[C@H](Oc1cccc(OCc2ccccc2C#N)c1)C(N)=O 89369131 MOLZEEFCNVYHHJ-LBPRGKRZSA-N 296.326 2.390 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/C2=CC[C@H]3C[C@@H]2C3(C)C)n1 20926264 GOHVJEPTQWSJHA-HELSFGJNSA-N 272.352 2.468 30 40 CEEB Cc1csc(NC(=O)c2ccc(C#N)c(C)n2)n1 31873835 BVYDSTZWCKQDJA-UHFFFAOYSA-N 258.306 2.279 30 40 CEEB CC(C)S(=O)(=O)/N=C(\O)c1ccc(Br)o1 78556572 RGOZYCQEGLBXRH-UHFFFAOYSA-N 296.142 2.085 30 40 CEEB C[C@@H](CO)CS[C@H]1CCN(c2ccc(C#N)cc2)C1=O 74787422 WBEZFUTXOKDLHP-FZMZJTMJSA-N 290.388 2.025 30 40 CEEB C=CCN1CC[C@H]2O[C@@H](C(=O)N3CCC(C)CC3)CC[C@H]21 96187269 RXNLOXQKMNDUSH-BZUAXINKSA-N 292.423 2.053 30 40 CEEB CC[C@@H](/C(=N/O)c1ccc(C)cc1)S(=O)(=O)CC 96524607 NPVIVYWFQWESJH-FWJVZWRSSA-N 269.366 2.387 30 40 CEEB CC(C)(C)N1CCCN(c2ncccc2C#N)CC1 49480228 GNTBXNDAAJJKNZ-UHFFFAOYSA-N 258.369 2.264 30 40 CEEB O=S(=O)(O[C@@H]1CCCN2CCCC[C@H]12)c1ccccc1 5774792 CLNVSYGPHYJLMZ-HUUCEWRRSA-N 295.404 2.409 30 40 CEEB O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O 14725429 PNIFOHGQPKXLJE-SDQBBNPISA-N 286.239 2.125 30 40 CEEB endogenous,in-man Cc1nnc(S)n1/N=C/c1ccccc1Cl 5410204 IFAYQTMSXLIVJY-WUXMJOGZSA-N 252.730 2.411 30 40 CEEB CC(C)CNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1 1685720 AJULFXWZGVZMBT-QADDYLKWSA-N 296.352 2.307 30 40 CEEB C=CCn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21 1888982140 IKNMVIYCVDMZLG-UHFFFAOYSA-N 292.338 2.398 30 40 CEEB Cc1csc([C@H](C#N)C(=O)CN2CCC(C)CC2)n1 40468765 QDQGQUXEZVRMCP-GFCCVEGCSA-N 277.393 2.360 30 40 CEEB O=C1/C(=N/O)C[C@H](c2ccccc2)N1Br 104336654 XHKSTWDSUNMWKM-YXYQAXARSA-N 269.098 2.100 30 40 CEEB CNC(=S)N(C)/N=C(\C)CC(=O)c1ccccc1 100925874 ZNAPAMNOODYZCF-XNTDXEJSSA-N 263.366 2.071 30 40 CEEB C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc(O)cc1 588497 RLRXVNRMGWHFDT-LDADJPATSA-N 281.315 2.315 30 40 CEEB COC(=O)CCN(Cc1cc(C#N)ccc1F)C(C)C 71904920 AHWVZATVYDQZFP-UHFFFAOYSA-N 278.327 2.471 30 40 CEEB Cc1cc(NC(=O)COCc2ccccc2)n(CCC#N)n1 58304631 FWHBMKZPRQGKNL-UHFFFAOYSA-N 298.346 2.261 30 40 CEEB C[C@@H](Sc1nccn1C)C(=O)Nc1ccc(C#N)cc1 5359386 RTMJJYNJIVKAGB-SNVBAGLBSA-N 286.360 2.411 30 40 CEEB C=CCNC1=NN=C(c2ccc3c(c2)OCCO3)CS1 6536919 WUMXEBJGFAWATM-UHFFFAOYSA-N 289.360 2.040 30 40 CEEB COC(=O)N1CC[C@H](Nc2cc(C#N)c3ccccc3n2)C1 78409551 KRMCLPMSDXDNQO-LBPRGKRZSA-N 296.330 2.359 30 40 CEEB C=CCNC(=O)[C@H](C)Sc1ccc(OC)cc1 30757412 HETFCQLXFQTNKP-JTQLQIEISA-N 251.351 2.478 30 40 CEEB CCOc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)CC#N 195567481 QESLWPZTMSABNR-STQMWFEESA-N 288.347 2.415 30 40 CEEB CCOC(=O)c1nc(C)cc(C(F)(F)F)c1C#N 95929095 DMLLNFQVSLORRA-UHFFFAOYSA-N 258.199 2.457 30 40 CEEB CC1(C)OB(c2ncc(C(F)F)s2)OC1(C)C 575629177 LNTVRFCLAWWCKM-UHFFFAOYSA-N 261.102 2.380 30 40 CEEB CCNC(=NCc1nccn1Cc1ccccc1)NCC 97212642 YLIKHASVBUYIBC-UHFFFAOYSA-N 285.395 2.006 30 40 CEEB N#CCn1cnc2c(Cl)cc(Cl)cc2c1=O 5316968 DPZFYECWSRGQAH-UHFFFAOYSA-N 254.076 2.227 30 40 CEEB CCCCc1n(C)c2ccccc2[n+]1CC(=O)OCC 5567920 OHAGOCBSBBTYDL-UHFFFAOYSA-N 275.372 2.372 30 40 CEEB C=CCn1ccn2nc(-c3cccc(OC)c3)cc2c1=O 1888892717 VMZMOIUFFUMYBM-UHFFFAOYSA-N 281.315 2.358 30 40 CEEB CC(C)N1[C@H]2CC[C@H]1CN(C(=O)C1(C#N)CCCC1)C2 1565555217 BAQPYLDMMMRKOS-KBPBESRZSA-N 275.396 2.154 30 40 CEEB Cc1ccsc1C(=O)[C@@H](C#N)C(=O)Nc1ccccn1 103717647 QXEUPAHHLCOSOC-SNVBAGLBSA-N 285.328 2.413 30 40 CEEB Cc1cc2n(c(=O)c1C#N)CCN2c1ccc(F)cc1 997677 YQMUVDLNJSODQT-UHFFFAOYSA-N 269.279 2.319 30 40 CEEB N#C[C@H](CN1CCc2ccccc2C1)[C@H](O)c1ccncc1 12537010 AAKNPQBQTLIYBB-QZTJIDSGSA-N 293.370 2.313 30 40 CEEB CN(CCC#N)C(=O)CSc1nc2ccccc2[nH]1 12546384 HKWKBRBGOZIPHZ-UHFFFAOYSA-N 274.349 2.027 30 40 CEEB Cc1ccc(C#N)cc1NC(=O)NC1CCN(C)CC1 58453588 HAEUEYSWKRHSOI-UHFFFAOYSA-N 272.352 2.082 30 40 CEEB C=CCOc1cccc(/C=N\N2C(=O)CSC2=S)c1 409348517 TURILUSZRQZERG-ZSOIEALJSA-N 292.385 2.446 30 40 CEEB Cc1nc(S[C@H]2CCOC2=O)c(C#N)c(C)c1C 7060121 YASYCJGKPLBFEB-NSHDSACASA-N 262.334 2.286 30 40 CEEB N#Cc1ccc(Cn2ncc3ccccc3c2=O)cc1 8240289 VAAHZPXYQAYCJK-UHFFFAOYSA-N 261.284 2.316 30 40 CEEB N#Cc1cc(F)ccc1NC[C@H]1CN2CCCC[C@H]2CO1 110696660 GHRCOJQVFCKZSB-GJZGRUSLSA-N 289.354 2.363 30 40 CEEB N#Cc1nc(-c2cccnc2)oc1NC[C@H]1CCCO1 35672277 IVGRUPAMTPTZLT-LLVKDONJSA-N 270.292 2.199 30 40 CEEB CN(C)c1c(N)cc(C#N)n1Cc1ccc(F)cc1 225863718 NXUPVGZKHTVYTR-UHFFFAOYSA-N 258.300 2.195 30 40 CEEB N#CCN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 48374184 GZYSZQWIUWQWGB-UHFFFAOYSA-N 283.297 2.347 30 40 CEEB C#CCCCCNC(=O)NC[C@@H]1COC2(CCCCC2)O1 95463081 DEKJGXMCKCVZKF-CQSZACIVSA-N 294.395 2.165 30 40 CEEB N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCCCC1 256048445 SZISARYYVZZJLH-UHFFFAOYSA-N 298.306 2.037 30 40 CEEB Cc1cc(C=O)cc(C)c1B1OC(C)(C)C(C)(C)O1 642814362 FXUMPEWJQJMIJU-UHFFFAOYSA-N 260.142 2.415 30 40 CEEB CO/N=C\c1cc(Br)cc(OC)c1O 5210335 YPIXSEODENXQET-WZUFQYTHSA-N 260.087 2.144 30 40 CEEB N#Cc1ccccc1OCN1C(=O)c2ccccc2C1=O 5216097 CCVFSMNSMBBFGY-UHFFFAOYSA-N 278.267 2.191 30 40 CEEB N#Cc1nc2c([n+]([O-])c1N)CCC/C2=C\c1ccccc1 5410807 HFGOERGOGIQMLX-FMIVXFBMSA-N 278.315 2.046 30 40 CEEB N#Cc1ncn(Cc2ccc(Br)cc2F)n1 40034694 DIZHDIOUGNGJPV-UHFFFAOYSA-N 281.088 2.100 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1)n1ncnc1N2 65664 WRFREMMSFNZKJM-AWEZNQCLSA-N 266.304 2.300 30 40 CEEB O=C1/C(=C/c2cccnc2)CS(=O)(=O)c2ccccc21 28912674 PSDZKUFBJOVAFE-XYOKQWHBSA-N 285.324 2.135 30 40 CEEB C[C@H](NCc1ccc(C#N)cc1)C(=O)N1CCCC[C@@H]1C 71924571 UZYLGCWDBMXBRI-KBPBESRZSA-N 285.391 2.437 30 40 CEEB N#CCC[C@@H](C#N)Cn1cnc2cc(Cl)ccc2c1=O 10278264 OYAWNQCDCUVUBF-JTQLQIEISA-N 286.722 2.493 30 40 CEEB Cc1ccc(/C=N/C[C@@H](O)COCc2ccco2)o1 3308187 FPSZFSYACZWAMC-AZZDOICSSA-N 263.293 2.178 30 40 CEEB COC(=O)c1ccc(COc2ccccc2/C=N/O)o1 13111873 FGMLNJGJMUCDAN-OVCLIPMQSA-N 275.260 2.453 30 40 CEEB Cc1cc(C)n(C2CN(Cc3ccccc3C#N)C2)n1 72268735 WKOJHEIBMKEHKS-UHFFFAOYSA-N 266.348 2.429 30 40 CEEB CC/N=C(/NCc1ccccn1)NCc1ccccc1F 78751893 HBKYHVCNQRMKMB-UHFFFAOYSA-N 286.354 2.476 30 40 CEEB C#CC[C@@H](C)OC(=O)[C@H]1CCCN(c2ccccn2)C1 95444297 MQFZXMJHZWJEBV-KGLIPLIRSA-N 272.348 2.253 30 40 CEEB N#CC1(C(=O)NCc2cccc(C(=O)O)c2)CCCC1 95989473 OZWKEQBSODQQDP-UHFFFAOYSA-N 272.304 2.085 30 40 CEEB CCNC(=NCc1ccc(OC)c(Cl)c1)NCC 130702389 MSNNHMVGOVXLCQ-UHFFFAOYSA-N 269.776 2.424 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1CCCC[C@@H]1C 35074984 IMVACYFJLOJCNW-KBPBESRZSA-N 253.386 2.040 30 40 CEEB CC(C)CCC[C@@H](C)N/C(N)=N/CCc1ccnn1C 252487641 HYUUHUWIIPAXCX-CYBMUJFWSA-N 279.432 2.082 30 40 CEEB CNC(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 12600468 SMGAVVLIEMYZGU-UHFFFAOYSA-N 279.299 2.170 30 40 CEEB CC(C)(C)C(=O)/C=C1\Nc2cc([N+](=O)[O-])ccc2NC1=O 18246647 SHJFXMRLOJVXPX-XFFZJAGNSA-N 289.291 2.458 30 40 CEEB C[C@@H]1CCc2c(sc3ncnc(-n4cnc(C#N)n4)c23)C1 14272124 ILHVQNMIVUOOEY-MRVPVSSYSA-N 296.359 2.268 30 40 CEEB CN(Cc1ccc(F)cc1F)C(=O)CSCC#N 40516207 GERFLMFLHNWJPP-UHFFFAOYSA-N 270.304 2.180 30 40 CEEB N#CCCCCN1C(=O)NC2(CCCCCC2)C1=O 9337521 SLOSRKXQTLZFHJ-UHFFFAOYSA-N 263.341 2.325 30 40 CEEB C#Cc1cccc(NC(=O)N[C@H](CO)[C@@H](C)CC)c1 71921453 AQDUQRSPZADFCE-SMDDNHRTSA-N 260.337 2.196 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCc2ccccc2C1 23220022 AKLAIQVMTDPBAG-KSSFIOAISA-N 299.418 2.488 30 40 CEEB N#Cc1ccc(CNc2ccccc2C(N)=O)cc1 10848351 VIQSMZMILVZLLA-UHFFFAOYSA-N 251.289 2.269 30 40 CEEB C=CCn1cnnc1SCC(=O)c1cccc(OC)c1 48312544 UHAVNBHLOKHQMT-UHFFFAOYSA-N 289.360 2.448 30 40 CEEB Cc1nc(NCCN(C)C)c(C#N)c2c1CCCC2 6759336 HKQXXAJINHILSX-UHFFFAOYSA-N 258.369 2.114 30 40 CEEB CC[C@H](CCO)CNc1snc(Cl)c1C#N 79075287 IMUDEZGSFZYVKH-SSDOTTSWSA-N 259.762 2.489 30 40 CEEB C#CC[C@@H](OC(=O)c1cn2ccccc2n1)C1CC1 79023997 BKEVELUTSUIXET-CYBMUJFWSA-N 254.289 2.293 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N(C)c1ccc(C)c(N(C)C)c1 95439836 GTPHRSLVECNJGY-ZDUSSCGKSA-N 295.408 2.129 30 40 CEEB C=C(C)CNC(=O)Nc1ccc2c(c1)N(C)CCO2 189076224 LVKNWSSVRSZYNB-UHFFFAOYSA-N 261.325 2.213 30 40 CEEB CCCc1nn(Cc2ccc(OC)cc2)c(N)c1C#N 225847489 WYADGKSQVCWAPV-UHFFFAOYSA-N 270.336 2.346 30 40 CEEB N#CCCN(CCC#N)C(=O)CCc1ccccc1 8381117 KWJAANSWFSZUFF-UHFFFAOYSA-N 255.321 2.275 30 40 CEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)C3(F)CCC3)[C@H]2C1 1565555000 NIYPWBBPCACUQN-IHRRRGAJSA-N 297.370 2.087 30 40 CEEB CC(=O)c1ccccc1NCC(=O)N[C@@](C)(C#N)C(C)C 40468850 BJHTZXXOKKGUTG-INIZCTEOSA-N 287.363 2.356 30 40 CEEB N#Cc1ccc(Oc2ccc(C(=O)NCC(=O)O)cc2)cc1 482247 AJQRQMQLFDWYGZ-UHFFFAOYSA-N 296.282 2.165 30 40 CEEB C=CCNC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 22593698 LMRHTKCSMUZNBN-ONEGZZNKSA-N 265.696 2.384 30 40 CEEB C[C@H](Sc1ncccn1)C(=O)NC1(C#N)CCCCC1 6913286 VWMDOSKRIFDWHR-NSHDSACASA-N 290.392 2.300 30 40 CEEB CCCCCOc1ccc(/C=N/N2CC(=O)NC2=O)cc1 8216915 IHAWWVDAZWRTEH-MHWRWJLKSA-N 289.335 2.141 30 40 CEEB N#Cc1ccc(CCC(=O)Nc2ccc(C(N)=O)cc2)cc1 10407374 VAZUHYFMQWWJTL-UHFFFAOYSA-N 293.326 2.228 30 40 CEEB CON/C=N\C(=O)NOCc1ccc(Cl)cc1Cl 13142703 MHLWOFVBNJELKO-UHFFFAOYSA-N 292.122 2.314 30 40 CEEB CCC(CC)NS(=O)(=O)c1cccc(C#N)c1 7375916 NOEBWIJAADSALC-UHFFFAOYSA-N 252.339 2.025 30 40 CEEB CCOC(=O)C(C(=O)OCC)C1(C#N)CCCCC1 21985933 RVQLJKLQQYFQSS-UHFFFAOYSA-N 267.325 2.203 30 40 CEEB N#CC1(NC(=O)[C@@H]2CC(c3ccccc3)=NO2)CCCC1 69491750 AKFSQSMVBUKKKS-AWEZNQCLSA-N 283.331 2.132 30 40 CEEB N#CCc1ccc(OCCSc2cn[nH]n2)cc1 89783463 CUQKOSSXCNKPAV-UHFFFAOYSA-N 260.322 2.042 30 40 CEEB N#Cc1c(N)nc(S)c(C#N)c1-c1ccc([N+](=O)[O-])cc1 18213401 FRUDRKYUWYZULV-UHFFFAOYSA-N 297.299 2.271 30 40 CEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCC(C)C 9746329 GXTYANOPWREZSQ-NSHDSACASA-N 298.346 2.478 30 40 CEEB Cc1ccccc1-n1nnnc1SCCCC#N 9883307 DZBSAGVTJHKNEY-UHFFFAOYSA-N 259.338 2.367 30 40 CEEB C#C[C@H](C)OC(=O)C1CCN(C(=O)c2ccccc2)CC1 96442440 AKNXVTCSCYUKCN-ZDUSSCGKSA-N 285.343 2.104 30 40 CEEB Cc1ccnc([C@@H](NC(=O)C#Cc2ccccc2)C2CC2)n1 95986961 JUVWFDIGEPIBOP-KRWDZBQOSA-N 291.354 2.404 30 40 CEEB C=CCNC(=O)c1cc(OCC)n(-c2ccccc2)n1 72264738 LSMKKUUKSUCBHP-UHFFFAOYSA-N 271.320 2.187 30 40 CEEB CN(CC#N)CCc1cc(Cl)c2c(c1)OCCCO2 96493066 LWDHBOCYQBBFAI-UHFFFAOYSA-N 280.755 2.499 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N[C@H](CC(C)C)c1ccccn1 95439815 KDYQPFIZAVMJPW-GXTWGEPZSA-N 295.408 2.390 30 40 CEEB C[C@@H](O)[C@@H]1CCCN(Cc2cc(C#N)cs2)C1 97162210 PTYPNEUNWQGRSO-ZYHUDNBSSA-N 250.367 2.213 30 40 CEEB C=CCNC(=S)NCCc1c[nH]c2ccc(OC)cc12 5514516 BYAUAWHDNNEQPT-UHFFFAOYSA-N 289.404 2.369 30 40 CEEB C[C@@H](Cc1ccco1)NS(=O)(=O)c1ccc(C#N)cc1 26881681 KRNZOJWAGCKTHJ-NSHDSACASA-N 290.344 2.061 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1ccc(C)cc1[N+](=O)[O-] 100207338 VTYRGKOCSXKHPS-GXDHUFHOSA-N 285.687 2.431 30 40 CEEB C#CCNC(=O)[C@H]1CCCN(c2nc3ccccc3s2)C1 40538605 UONJDHBXOHYVIB-LBPRGKRZSA-N 299.399 2.262 30 40 CEEB COc1ccc(-c2nnc(SCCC#N)n2C)cc1 21465404 XFOBWHMBZSJZRR-UHFFFAOYSA-N 274.349 2.496 30 40 CEEB C=CCn1c(=O)n(C)c(=O)c2c(CC(C)C)csc21 12389278 ILOGXZHCACHZDY-UHFFFAOYSA-N 278.377 2.146 30 40 CEEB CCOC(=O)[C@H](C#N)/C=N\c1cccc(N(C)C)c1 104200466 FGDZIGZSOSOQSB-FFCYNSPCSA-N 259.309 2.158 30 40 CEEB CCO[C@H]1C[C@@H](NC(=O)C2(C#N)CCCC2)C1(C)C 71915429 KVJJXLDWKOQLTK-NEPJUHHUSA-N 264.369 2.390 30 40 CEEB CCCN1CCCN(Cc2ccc(C#N)cc2)CC1 47698035 IZKWOPYSGCEFGT-UHFFFAOYSA-N 257.381 2.476 30 40 CEEB N#Cc1cccc(C(=O)NCCc2cn3c(n2)CCCC3)c1 12544733 ZQGSBRYGVZAAJW-UHFFFAOYSA-N 294.358 2.064 30 40 CEEB C[C@@](C#N)(NC(=O)COc1ccc(F)cc1F)C1CC1 44867820 ITVXERXVBNSQOM-AWEZNQCLSA-N 280.274 2.152 30 40 CEEB COc1cc(CCC(=O)N(CC#N)C2CC2)cc(OC)c1 58291086 PXURCCLXSPSNNH-UHFFFAOYSA-N 288.347 2.151 30 40 CEEB O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1 3527361 NLYDUCPYGKYTHA-LFIBNONCSA-N 271.320 2.275 30 40 CEEB N#Cc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 5884200 LEFSYCJIVRDZQP-UHFFFAOYSA-N 283.312 2.231 30 40 CEEB C=C[C@@H](C)[C@@H]1NC(=O)N(c2cccc(Cl)c2)C1=O 97373623 RBUUDERETIFCJJ-UHFFFAOYSA-N 264.712 2.587 30 40 CEEB Cc1n[nH]c(NCCC(=O)Nc2cccc(F)c2)c1C#N 95974651 DDSUVRYXBMDWTJ-UHFFFAOYSA-N 287.298 2.170 30 40 CEEB C=C(Br)CN(C)CCCn1ccnc1 95977335 GGSTZGRKINMYDB-UHFFFAOYSA-N 258.163 2.114 30 40 CEEB CC(C)(C)[C@H](C#N)OC(=O)c1ccccc1C(=O)O 3843419 HBPQYLMAIFXWBH-NSHDSACASA-N 261.277 2.480 30 40 CEEB biogenic CCn1nc(C)c(C(=O)/C=C/c2csnn2)c1C 79336419 UPIOVHQCHBHAAS-AATRIKPKSA-N 262.338 2.267 30 40 CEEB C=CCN1CCC(NC(=O)c2cccc(OCC)c2)CC1 96182326 ZTNQRRMQTGOCOT-UHFFFAOYSA-N 288.391 2.466 30 40 CEEB COc1ccccc1[C@H](NC(=O)OC(C)(C)C)/C(N)=N\O 68592050 NDUZICPYIMWQHB-NSHDSACASA-N 295.339 2.007 30 40 CEEB in-vitro C/N=C(/N)NCc1ccc(Oc2cccnc2)c(F)c1 58184922 AIDBZEWYKWDLEY-UHFFFAOYSA-N 274.299 2.047 30 40 CEEB CS[C@@H](CO)[C@@H](C)Nc1ccc(F)cc1C#N 89598392 QTTHIPUPKLDJRV-PELKAZGASA-N 254.330 2.222 30 40 CEEB COc1cccc(-c2nnc(SCC#N)n2C)c1 4966507 QLIMBLFGIDFMAL-UHFFFAOYSA-N 260.322 2.106 30 40 CEEB CC(=O)Oc1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 936069364 CPCGFUZLHFYIHY-UHFFFAOYSA-N 276.141 2.220 30 40 CEEB O=C(/C=C/c1ccco1)ON1C(=O)c2ccccc2C1=O 100520086 CKFRWSDFHIJFLV-BQYQJAHWSA-N 283.239 2.047 30 40 CEEB CN(C)[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 57881356 UGPDBXHSDMHTKG-AWEZNQCLSA-N 272.352 2.116 30 40 CEEB C=CCO[C@@H](C)C(=O)NCCn1c(C)nc2ccccc21 58390935 YEQKBIKGJNOWCT-LBPRGKRZSA-N 287.363 2.052 30 40 CEEB Cc1ccc(C)c(OCCn2nc(C)c(C)c(C#N)c2=O)c1 12773759 AIZYZOXWXZSFJZ-UHFFFAOYSA-N 297.358 2.428 30 40 CEEB N#CC(/C(O)=N/c1ccc(C(F)(F)F)cc1)=[N+](/[O-])O 66097419 WJFPDHBSFLMQII-UHFFFAOYSA-N 273.170 2.157 30 40 CEEB COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/O 15986840 OIJSXSHKPYVMHY-VGOFMYFVSA-N 279.683 2.120 30 40 CEEB CC(C)N(C(=O)CN(CC#N)C1CCCC1)C(C)C 72291844 VNHGONDSAKXORG-UHFFFAOYSA-N 265.401 2.400 30 40 CEEB C=C(COc1ccc(Br)cc1)C(=O)O 69906833 CRDUSYWFHCMWFH-UHFFFAOYSA-N 257.083 2.469 30 40 CEEB CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)C2(C#N)C#N)cc1 218344525 TTWLAMCXDAYKJO-UONOGXRCSA-N 288.372 2.183 30 40 CEEB Cc1ccc(/N=C(\N)Nc2ncccc2[N+](=O)[O-])cc1 225242489 IUFDJDYLLOMZET-UHFFFAOYSA-N 271.280 2.357 30 40 CEEB COc1ccc(Cn2ccc3ccn(C)c3c2=O)cc1C#N 95442461 LGZWTFSQMCHLBG-UHFFFAOYSA-N 293.326 2.269 30 40 CEEB CN1CCN(/N=C/c2ccc(Br)s2)CC1 19681321 CCAJABDTQIPCPB-XYOKQWHBSA-N 288.214 2.092 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1cccc([N+](=O)[O-])c1 5423290 OTEQUQRHVICFAW-IZZDOVSWSA-N 263.282 2.040 30 40 CEEB N#CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 40215890 ILSRBMVEZKKKHF-UHFFFAOYSA-N 269.270 2.351 30 40 CEEB COc1ccc(N/C=C2/C(=O)C=C(C)OC2=O)cc1 100363638 RYOHLJZRFNHEMZ-WQLSENKSSA-N 259.261 2.021 30 40 CEEB C/C(=N\N=c1\ccc([N+](=O)[O-])c[nH]1)c1ccccc1 4802956 SGEWYJGLJMMHSC-XNTDXEJSSA-N 256.265 2.248 30 40 CEEB N#Cc1ccc(Sc2nnc(N)s2)c([N+](=O)[O-])c1 6862861 DFDLVZRLIVTQTJ-UHFFFAOYSA-N 279.306 2.051 30 40 CEEB N#Cc1cccc(OCc2cccc(C(N)=O)c2)c1 32826998 UAKJJBHFHLUKGG-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB CC[C@@H]1O[C@@]23CCCC[C@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 102930449 NQFQUTKCGQQFCB-FQOPFDEGSA-N 284.319 2.121 30 40 CEEB Cc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)c1 7442355 BKWOESOEHOLJAT-UHFFFAOYSA-N 295.342 2.232 30 40 CEEB O=C(NCC#Cc1ccccc1)NCC#Cc1ccccc1 3152760 GUEWHSVVMJFVTK-UHFFFAOYSA-N 288.350 2.389 30 40 CEEB Cc1cc(-c2nc3ccccc3n2C)c(=O)n(CCC#N)n1 58167838 LUNDGOMOBNUXRA-UHFFFAOYSA-N 293.330 2.019 30 40 CEEB C=CCNC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1 20107330 NCBKPZCYFHDGHD-JTQLQIEISA-N 281.377 2.487 30 40 CEEB C#Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1 12881357 RJRKTBMWSQMNRE-CQSZACIVSA-N 296.370 2.398 30 40 CEEB COc1ccc(OCCN(C)c2ccc(C#N)cn2)cc1 12804327 ASHYNNKXEWLKDY-UHFFFAOYSA-N 283.331 2.477 30 40 CEEB C[C@@H](CNc1ccccc1)NC(=O)c1ccc(C#N)cn1 96475434 SOGDYGXZLOAVFR-LBPRGKRZSA-N 280.331 2.184 30 40 CEEB Cc1cc([C@H](C#N)C(=O)c2n[nH]c3ccccc23)nc(C)n1 71843144 RDHXYOHOVAWBNI-LBPRGKRZSA-N 291.314 2.460 30 40 CEEB C=C(C)CN(C)C(=O)NCc1cc(C(=O)OC)c(C)o1 97234542 HHWGCTUDMGUWSE-UHFFFAOYSA-N 280.324 2.092 30 40 CEEB CCN(Cc1ccoc1)C(=O)C#Cc1ccc2c(c1)OCO2 95416889 NNRBAXPJIKHNRD-UHFFFAOYSA-N 297.310 2.409 30 40 CEEB N#Cc1cc(F)ccc1CSCCN1CCOCC1 95446235 UHPKTHZEZXIEBU-UHFFFAOYSA-N 280.368 2.263 30 40 CEEB CCc1nnc(NCCc2ccc[nH]2)c(C#N)c1CC 195553200 IBFUNAVFDFRTSI-UHFFFAOYSA-N 269.352 2.456 30 40 CEEB CCN(CC)CC#CCNC(=O)Nc1ccccc1 75164408 COEXLUJQFQWJDH-UHFFFAOYSA-N 259.353 2.153 30 40 CEEB CN1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1 216906590 IOXYZIBMWITJOA-ZDUSSCGKSA-N 257.337 2.033 30 40 CEEB Cc1ccc[n+](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1 3123547 AOYKMJPXJUPHJJ-UHFFFAOYSA-O 286.311 2.138 30 40 CEEB CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccnc1 353872 QWDAAEPBCRMUEW-UHFFFAOYSA-N 270.332 2.494 30 40 CEEB N#C[C@@H]1CN(Cc2ccccc2)CC12CCOCC2 306756390 RFXWNRLJKCEOEG-OAHLLOKOSA-N 256.349 2.439 30 40 CEEB COCC/N=c1/scc(C)n1/N=C/[C@H]1C[C@H]2C=C[C@H]1C2 103461392 IDJTWRTXRPZMFC-ZVXNBJJXSA-N 291.420 2.451 30 40 CEEB C=CCOc1ccc(CNCCC(=O)O)cc1OCC 62717933 WRHRWKUDLYNJIM-UHFFFAOYSA-N 279.336 2.214 30 40 CEEB CN(Cc1cn2ccccc2c1C#N)C[C@H]1CCCO1 71811005 AILMWOZFHVICDI-CQSZACIVSA-N 269.348 2.422 30 40 CEEB C=C(C)COCCNC(=O)Nc1nnc(C(F)F)s1 95416933 IBMDYMZLRIQXOG-UHFFFAOYSA-N 292.311 2.190 30 40 CEEB C=CCCC(=O)NC[C@H]1COC2(CCC(C)CC2)O1 95991676 KNMQPWFQBVCREJ-OWYJLGKBSA-N 267.369 2.391 30 40 CEEB N#C[C@@H]1CCC[C@H](Nc2ccc(CNC(N)=O)cc2)C1 194545898 NRFWIQGZXSAXTC-OCCSQVGLSA-N 272.352 2.349 30 40 CEEB C[C@@H](Sc1cccc(C#N)c1)C(=O)Nc1ncccn1 96467364 IMEPGBGJDQKSIM-SNVBAGLBSA-N 284.344 2.468 30 40 CEEB C[C@@H](CC#N)N1CCC(OC[C@H]2CCCCO2)CC1 89894466 LQISDFLYTSXBGA-DZGCQCFKSA-N 266.385 2.339 30 40 CEEB C=CCNC(=O)c1nc(-c2cccc3[nH]ccc23)no1 12323362 RJQZAPPNBYYBBQ-UHFFFAOYSA-N 268.276 2.134 30 40 CEEB N#CCNC(=O)C(c1ccccc1)c1ccccc1 1646272 KFKQDCPAQGSHRC-UHFFFAOYSA-N 250.301 2.458 30 40 CEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccccc1 7286565 VZNBLZUTIMJJJA-UHFFFAOYSA-N 296.326 2.402 30 40 CEEB CCN(CCNC(=O)Nc1cccc(C#N)c1)C1CC1 60361473 DCTBNUYALFGHNM-UHFFFAOYSA-N 272.352 2.164 30 40 CEEB COc1ccccc1NN=C1C(=O)CC(C)(C)CC1=O 549369 RGTXFOPIIAWNJT-UHFFFAOYSA-N 274.320 2.421 30 40 CEEB COc1ccc(C(=O)/C=C/N2CCSCC2)cc1 2796792 JBCVYYGTTOJGQS-VOTSOKGWSA-N 263.362 2.440 30 40 CEEB CCc1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 26458870 BSFQUZBQRGGCCE-UHFFFAOYSA-N 282.347 2.435 30 40 CEEB CCN(CCC#N)C(=O)NCc1ccccc1OC 58087244 QDEOCUGYYMFQQO-UHFFFAOYSA-N 261.325 2.140 30 40 CEEB C=CCn1nnc(NC(=O)c2ccc(-c3ccccc3)o2)n1 10148882 JYCLBTVXKSLDAU-UHFFFAOYSA-N 295.302 2.371 30 40 CEEB N#Cc1cccc(COC(=O)c2ccc(NC(N)=O)cc2)c1 12723630 WJHQUHQXGMXWFB-UHFFFAOYSA-N 295.298 2.406 30 40 CEEB N#Cc1cccc(OCC(=O)NCc2ccc(F)cc2)c1 3443804 DAAAHFLINMYXSR-UHFFFAOYSA-N 284.290 2.393 30 40 CEEB C=CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(F)cc1F 69738819 JIRXPRSWAWBRCD-UWVGGRQHSA-N 268.307 2.306 30 40 CEEB COC(=O)[C@@H](Nc1cccc(CO)c1)c1cccc(C#N)c1 83029457 UHZAEFVBXTWSEZ-INIZCTEOSA-N 296.326 2.377 30 40 CEEB Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)c(=O)[nH]1 76383234 JJXYWUZUCWJOJM-UHFFFAOYSA-N 267.288 2.002 30 40 CEEB C#C[C@H](C)OC(=O)Cc1ccn(-c2ccc(F)cc2)n1 78989492 IXYVNTDXDDSNEU-NSHDSACASA-N 272.279 2.119 30 40 CEEB C=CCCC(=O)N1CC(Oc2ccc(C#N)cc2)C1 95943078 QFGDHQLCOAHOAP-UHFFFAOYSA-N 256.305 2.114 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccco1 96249961 KEGRWEUSUFAMFX-NUEKZKHPSA-N 277.364 2.462 30 40 CEEB C[C@H](C#N)NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 253429124 QJVLCFXSDFAUOO-QGPMSJSTSA-N 297.402 2.317 30 40 CEEB C=CCN1C(=O)/C(=C\c2cccc(O)c2)C(C(=O)OC)=C1C 120670 VABRTUIZGZOBEI-UVTDQMKNSA-N 299.326 2.251 30 40 CEEB CN(/N=C\c1ccc(Cl)cc1)C1=NCCCCN1 17253830 FHXDSLAHNPYWMB-YVLHZVERSA-N 264.760 2.345 30 40 CEEB C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1cccs1 17284147 CQARELFAGHEVEF-ZROIWOOFSA-N 295.389 2.033 30 40 CEEB CCCN(CCC#N)S(=O)(=O)c1ccc(C)cc1 19691470 USMREMZHINKZTH-UHFFFAOYSA-N 266.366 2.309 30 40 CEEB Cn1c(N/N=C/c2ccc(O)c(O)c2)nc2ccccc21 7343385 YORNBPUZXRUZEV-CXUHLZMHSA-N 282.303 2.431 30 40 CEEB N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCNCC1 40165753 PHEOYRJPKZOBCM-UHFFFAOYSA-N 288.738 2.276 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H]2Cc3ccccc3O2)c1 32007375 JQNMIBQYLMAITF-HNNXBMFYSA-N 278.311 2.292 30 40 CEEB CC1(C)CC(=O)C(=CNC(=O)c2ccccc2)C(=O)C1 3087947 FYRRZSLNGSYDIK-UHFFFAOYSA-N 271.316 2.259 30 40 CEEB COc1cc(OC)nc(Oc2ccccc2/C=N/O)n1 102875577 LOGUXYNNYUMCAE-RIYZIHGNSA-N 275.264 2.094 30 40 CEEB C=CCN(Cc1ccccc1F)Cc1nnnn1C1CC1 56312387 URFBZVCUIOJNFT-UHFFFAOYSA-N 287.342 2.335 30 40 CEEB C[C@@]1(/[N+]([O-])=C/c2cccc([N+](=O)[O-])c2)CCCCC1=O 1791326 VUWKGVPGBUHKIL-MKRLJBPISA-N 276.292 2.426 30 40 CEEB Fc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1F 4106446 FDODHMHGHPQEST-RMOCHZDMSA-N 274.234 2.077 30 40 CEEB CC1=C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CC1 5020097 BKRSTLHABHJLFA-OWBHPGMISA-N 264.350 2.369 30 40 CEEB Cc1cccc[n+]1CC(=O)c1ccc([N+](=O)[O-])cc1 4557402 XZLCGZQAIWSVJK-UHFFFAOYSA-N 257.269 2.074 30 40 CEEB COCCN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 4700061 VNYLCOZQCXMWHO-XYOKQWHBSA-N 288.328 2.241 30 40 CEEB N#Cc1cccc(COc2ccccc2C(N)=O)c1 7425266 HBLXNBWCGQHKDS-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB C#CCN(C(=O)CCOC1CCOCC1)C1CCCCC1 84534048 JUISOHNNFMPAOG-UHFFFAOYSA-N 293.407 2.367 30 40 CEEB C=C(C)COC(=O)CCNC(=O)Nc1ccc(OC)cc1 9992362 WHVYYYOUPLUZAK-UHFFFAOYSA-N 292.335 2.326 30 40 CEEB N#C[C@@H]1CNC[C@H]1c1cc(Br)cs1 409424018 WQTBLMOGXBWQPN-HTRCEHHLSA-N 257.156 2.337 30 40 CEEB Cc1c(C(=O)/C=C/c2csnn2)c(C#N)c2n1CCC2 78603733 ZJKDWVMEBWGFSA-SNAWJCMRSA-N 284.344 2.362 30 40 CEEB CC(C)Cc1ccc(S(=O)(=O)N[C@@H](C)C#N)cc1 95439279 ZSAWRICSTXWBLD-NSHDSACASA-N 266.366 2.075 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)C1CCC(c2ccccc2)CC1 96441832 NCZCWIHIRSBBAO-NRXISQOPSA-N 284.359 2.415 30 40 CEEB O=[N+]([O-])c1cc(/C=N/n2cnnc2)c(Cl)cc1Cl 60427 XNODLMZDPJYVAQ-LZWSPWQCSA-N 286.078 2.375 30 40 CEEB C=CCSC1=NC(=O)[C@@H](CCCC)C(=O)N1C 5080860 JRRAHRCMXOAMBV-SECBINFHSA-N 254.355 2.067 30 40 CEEB C=CC/N=C(\S)Nc1ccc2c(c1)OCCO2 5725816 IJHYUWWQOBWEMT-UHFFFAOYSA-N 250.323 2.342 30 40 CEEB C=CCNc1nc(C(=O)OCC)c(C(=O)OCC)s1 16683067 AKDQNMNBNRWGBN-UHFFFAOYSA-N 284.337 2.094 30 40 CEEB C=C(C)[C@]1(CCCCC)C(=O)N=C(S)NC1=O 18208003 VNBGWOILQNCNAU-UHFFFAOYSA-N 254.355 2.071 30 40 CEEB C=CCOC(=O)/C(Cl)=C(/Cl)C(=O)OCC=C 4430138 JZCRWUUVOOTKRG-FPLPWBNLSA-N 265.092 2.134 30 40 CEEB COc1ccc(C(=O)N(C)CCC#N)cc1Br 37978479 LIKUOMGYNKVRQY-UHFFFAOYSA-N 297.152 2.443 30 40 CEEB CCn1nc(C)c(C/N=C(/N)NC2CCCCC2)c1C 71847279 AXTAHMPBARPWHZ-UHFFFAOYSA-N 277.416 2.257 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(F)cc1F 32878681 CTVYVDNQPMUCGO-CQSZACIVSA-N 282.290 2.398 30 40 CEEB COC1=CC(=O)C(Cc2ccc(OC)cc2)=C/C1=N/O 104227033 UWXJKNKLPZUENF-SSZFMOIBSA-N 273.288 2.107 30 40 CEEB CC(C)(C#N)C(=O)N1CCC(NC2CCCC2)CC1 71915002 HVWCMTZNFXVCKC-UHFFFAOYSA-N 263.385 2.059 30 40 CEEB COC(=O)C(=O)/C=C/c1cccc(Br)c1 82049845 RNIUBRSAJZCNCK-AATRIKPKSA-N 269.094 2.204 30 40 CEEB in-vitro O=C1[C@@H](/C=N/OCc2ccccc2)CCN1c1ncccn1 5377007 MSRGIURDIQTDMP-HIPSJFSSSA-N 296.330 2.032 30 40 CEEB Cc1noc(C)c1CO/N=C(\N)c1ccc(N(C)C)cc1 84025281 NUIXHLXYXBZOCP-UHFFFAOYSA-N 288.351 2.195 30 40 CEEB CC/N=C(/NC[C@@H](c1ccco1)N1CCCC1)NC1CC1 75583449 FVEPHENRLWSJFK-AWEZNQCLSA-N 290.411 2.134 30 40 CEEB CC(=O)N1CCC(=NOC(=O)c2cccc(Cl)c2)CC1 408613132 XQFMENGEWHXGEC-UHFFFAOYSA-N 294.738 2.495 30 40 CEEB C=CCN1CCC2(CCN(Cc3cccnc3)CC2)C1=O 96046820 HWBACPYDWJOFHD-UHFFFAOYSA-N 285.391 2.082 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccco1 96042016 JKTRSKCJPCFZQK-SOUVJXGZSA-N 263.337 2.214 30 40 CEEB COc1cc(C#N)ccc1CN[C@@H](C)[C@H]1CCCO1 97374266 HFQNEVRBBQEIAT-SMDDNHRTSA-N 260.337 2.224 30 40 CEEB C=CCNC(=O)Cc1cccc(Br)c1 82353364 IXJNMCVQUHCZQM-UHFFFAOYSA-N 254.127 2.294 30 40 CEEB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCC#N)C2=O 10023473 ONFRBUYQYQRIEA-HZMBPMFUSA-N 263.341 2.037 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC2(CC1)OCCO2 316633391 NKDTUJVWUGLCRT-UHFFFAOYSA-N 295.342 2.450 30 40 CEEB COC(=O)CNC(=O)c1ccccc1-c1ccccc1C#N 30696993 DEKVPSZKHVXITQ-UHFFFAOYSA-N 294.310 2.128 30 40 CEEB COc1ccc(C/N=C(\O)[C@H](C)SCCO)cc1OC 40466685 NGTLCZQHVAFOPU-JTQLQIEISA-N 299.392 2.274 30 40 CEEB Cc1ccc(/C(=N/N=C(N)N)c2ccccc2)cc1 6522382 ONEBAEZEDQNYBO-NBVRZTHBSA-N 252.321 2.021 30 40 CEEB N#Cc1cccnc1NCc1cccc(C(=O)O)c1 37716790 WYUQZODHMPUTKJ-UHFFFAOYSA-N 253.261 2.264 30 40 CEEB in-vitro N#CCCCOc1cccc(NC(=O)Cn2cccn2)c1 58182284 AQNRGASBOJAHHM-UHFFFAOYSA-N 284.319 2.204 30 40 CEEB CC1(C)CC(=O)C2=C(C1)O[C@H]1N(C3CC3)C(=O)C[C@@]21C 4108634 JWUBYSJZGFSHGA-ZBFHGGJFSA-N 275.348 2.387 30 40 CEEB C=C(C)CN1CCN(C[C@H](O)c2ccccc2)[C@H](C)C1 69739247 PWAWAEZYVHJJMG-WBVHZDCISA-N 274.408 2.302 30 40 CEEB N#Cc1cccc(NS(=O)(=O)c2cccc(F)c2)c1 7057210 DOPBACXQQXGZDP-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB Cc1cccn2c(=O)cc(CNc3cccc(C#N)c3)nc12 9220662 TXMDMWOTLQOHNC-UHFFFAOYSA-N 290.326 2.487 30 40 CEEB Cn1cc([C@H]2CCCN2c2ncccc2C#N)cn1 71797081 APXPKIBBDSGLJZ-CYBMUJFWSA-N 253.309 2.028 30 40 CEEB CC[C@H](Cc1ccccc1)NS(=O)(=O)CCCC#N 71897460 ARWLRGJXSPEBAV-CQSZACIVSA-N 280.393 2.231 30 40 CEEB N#Cc1ccc(O)c(NC(=O)Cc2cccc([N+](=O)[O-])c2)c1 78998414 XNBZVSIEHUGSLY-UHFFFAOYSA-N 297.270 2.353 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)c1cnc[nH]1 78997195 HATMXGBNDOEZJL-UHFFFAOYSA-N 269.308 2.356 30 40 CEEB Cc1nn(-c2ccccc2)c(C)c1C/N=C(/N)N1CCCC1 75127447 GOYJQGAXHOYENR-UHFFFAOYSA-N 297.406 2.400 30 40 CEEB COC(=O)c1ccc(/C=N\Nc2nc(C)cc(C)n2)cc1 35771353 CGRNDLYRDQCSMS-SXGWCWSVSA-N 284.319 2.326 30 40 CEEB N#CCN1CCN(Cc2ccc(F)cc2Cl)CC1 42146261 HVMFEMCKXMPMCP-UHFFFAOYSA-N 267.735 2.120 30 40 CEEB COCCCCSc1nnc(C)c(C)c1C#N 96004635 IWJPVPLFXYCYFK-UHFFFAOYSA-N 251.355 2.484 30 40 CEEB COc1ccc([C@H]2NC(=O)NC3=C2C(=O)CCC3)cc1 384365 SQKGAHBFUCLKFW-CQSZACIVSA-N 272.304 2.056 30 40 CEEB CN(C)CCCNc1oc(-c2ccco2)nc1C#N 6637620 HAJDWUOFXMUNKO-UHFFFAOYSA-N 260.297 2.170 30 40 CEEB CCCCCCCCNC(=O)C/C(C)=N\NC(N)=S 100943695 FYZQLXVZDVOLIJ-WJDWOHSUSA-N 286.445 2.062 30 40 CEEB COc1ccccc1SCC(=O)N(C)CCC#N 41030586 CGOJPVHUGQCWDT-UHFFFAOYSA-N 264.350 2.159 30 40 CEEB CNc1ccc(C(=O)OCCCC#N)cc1[N+](=O)[O-] 21734525 SJXFPPZDOBZKSG-UHFFFAOYSA-N 263.253 2.097 30 40 CEEB C=CCN1CCCN(Cc2ccc(C#N)cc2)CC1 55171745 ZMZPDJGIGPOPBK-UHFFFAOYSA-N 255.365 2.252 30 40 CEEB C=CCNC(=O)N[C@@H](C)COc1ccccc1F 56854488 MCUXKYYRBVLKCI-JTQLQIEISA-N 252.289 2.078 30 40 CEEB N#Cc1cc(I)cc([N+](=O)[O-])c1 3165132 UEPUKJLGQKVRQM-UHFFFAOYSA-N 274.017 2.071 30 40 CEEB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cccc(CC#N)c1 69538604 LMMAZFUBHPTQTN-SJORKVTESA-N 297.402 2.451 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 6360042 ZPJCMSBUSVXASU-KBPBESRZSA-N 266.300 2.009 30 40 CEEB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cc1ccc(C#N)cc1 69925172 SVSITLJGURASII-SJORKVTESA-N 297.402 2.186 30 40 CEEB CNC(=O)c1ccc(/C=C/C(=O)c2cncs2)cc1 97165075 BFEDMPOSCGOQSF-QPJJXVBHSA-N 272.329 2.399 30 40 CEEB CCOC(=O)C[n+]1c(N)sc2cc(C(C)C)ccc21 61968193 WZHBVCUWHOEDAJ-UHFFFAOYSA-O 279.385 2.458 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C\c2ccccc2)cc1 31688142 FZFLTDNAHASQQC-PTNGSMBKSA-N 274.345 2.307 30 40 CEEB C#Cc1cccc(NC(=O)c2c(C)cc(=O)oc2C)c1 32900735 WNSXLBVHAULVMS-UHFFFAOYSA-N 267.284 2.490 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1cccc(Cl)c1 218511121 WHHYXALUSQBULA-GRYCIOLGSA-N 269.753 2.380 30 40 CEEB CC1(C)OC12[C@@H]1c3ccccc3[C@H]2[C@H]2C(=O)C=CC(=O)[C@H]12 45071229 ZNMNGSVIQJHELN-RDEFKLACSA-N 280.323 2.369 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1csc(C)n1 96056517 AZUZJMCVFXUKBC-ZIAGYGMSSA-N 291.420 2.203 30 40 CEEB C#CCN(Cc1cnc(C)cn1)Cc1cccc(C)n1 78947968 HWYBKTQUWGTCNV-UHFFFAOYSA-N 266.348 2.124 30 40 CEEB N#CCN(Cc1nc(-c2cccs2)no1)C1CC1 58407674 DFRBHHOJDDQHFZ-UHFFFAOYSA-N 260.322 2.286 30 40 CEEB CCNC(=S)N/N=C/c1ccc(OCC)cc1OCC 169884951 PUZARAMGURSFJW-MHWRWJLKSA-N 295.408 2.302 30 40 CEEB CCN(Cc1ccco1)S(=O)(=O)c1ccc(C#N)cc1 30445873 LFWBCYRSGCPYEC-UHFFFAOYSA-N 290.344 2.362 30 40 CEEB C=CCN1C(=O)/C(=C\C=C2/SCCN2C)SC1=S 101160521 RSYQNRQSYSOYSX-FTBRZUGYSA-N 298.458 2.437 30 40 CEEB N#Cc1ccc(N2CC[C@@H](CCO)C2)cc1Cl 89769716 SPTXBYVAFXNZMW-JTQLQIEISA-N 250.729 2.420 30 40 CEEB CCOC(=O)c1c(C#N)c(Cl)nc(C)c1[N+](=O)[O-] 1690939 SEHVSYSJEKTOTF-UHFFFAOYSA-N 269.644 2.000 30 40 CEEB Cc1oc(-c2cccs2)nc1Cn1cnc(C#N)n1 10803242 WJTHANSPQHWIBY-UHFFFAOYSA-N 271.305 2.223 30 40 CEEB CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(F)c(C)c2)=[N+]1[O-] 7813384 UCFOJYOOEAUFNI-OAHLLOKOSA-N 294.326 2.222 30 40 CEEB N#CC1(NS(=O)(=O)c2cccc(Cl)c2Cl)CC1 71914018 WLRTYBFEZGUVDY-UHFFFAOYSA-N 291.159 2.328 30 40 CEEB N#Cc1nccnc1N[C@H]1CCO[C@@H]1c1ccccc1 96447465 ZPYHDUCLLJJFMT-GXTWGEPZSA-N 266.304 2.290 30 40 CEEB CS(=O)(=O)c1ccc(N/N=C2/CCn3cccc32)cc1 71805612 YKGRGUSSSDOVBQ-SSZFMOIBSA-N 289.360 2.112 30 40 CEEB CC[C@@H](C)[C@H](NCC#Cc1cccc(Cl)c1)C(N)=O 95452694 GQNSKECLPXTRRE-RISCZKNCSA-N 278.783 2.181 30 40 CEEB C#C[C@]1(O)CCCC[C@@H]1NCCc1ccc(OC)cc1 226097741 LPGXTJJLCKXELC-IRXDYDNUSA-N 273.376 2.134 30 40 CEEB C=CCN1C(=O)CC[C@]12CCCN(C(=O)NC(C)C)CC2 96217890 NTTAHZZLLJTCAC-INIZCTEOSA-N 293.411 2.138 30 40 CEEB CCCS(=O)(=O)/N=C(O)/C=C/c1ccc(C)o1 96416213 OXBCMRIBJGFHEY-VOTSOKGWSA-N 257.311 2.298 30 40 CEEB CC1(C)OB(c2c[nH]c3cncc(F)c23)OC1(C)C 953064957 CPCHCHNRHGBMLS-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@](C)(C=O)C(F)(F)C1 95630463 ULAIIAXQAOIFFB-LLVKDONJSA-N 263.284 2.468 30 40 CEEB CCOc1ccc(/C=N/N=C(/N)S)cc1OCC 5236878 OUXQTWIJHVCNKL-RIYZIHGNSA-N 267.354 2.062 30 40 CEEB CC(C)(C)C(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 575604955 DMKLIRNCZQMXOJ-CYBMUJFWSA-N 287.363 2.369 30 40 CEEB COC(=O)/C(O)=C\C(=O)c1c(C)[nH]c2ccccc12 104302569 LUZQDNOLINAXCR-KPKJPENVSA-N 259.261 2.274 30 40 CEEB N#Cc1c(CN2CCCC2)c(C=O)n2ccccc12 38342355 CHCDOFFKWXWABQ-UHFFFAOYSA-N 253.305 2.219 30 40 CEEB in-vitro CCC[C@H](C#N)NC(=O)CSCc1ccncc1 69454290 XQPNFMQNUVCOCJ-GFCCVEGCSA-N 263.366 2.123 30 40 CEEB S=C(NC[C@@H]1CCCO1)N/N=C/C=C/c1ccccc1 7786892 LAFUAZKEIYBTCD-JLCDXSASSA-N 289.404 2.329 30 40 CEEB C[C@@H]1CCC[C@@]1(C#N)NC(=O)c1ccc(-n2cnnc2)cc1 96004688 GNJPARCWXCVFJZ-WBMJQRKESA-N 295.346 2.079 30 40 CEEB C#CCN(CC#CC)C(=O)Nc1cccc(OC)c1 96441338 DXXQBQYYUFYOGG-UHFFFAOYSA-N 256.305 2.186 30 40 CEEB N#Cc1cccnc1NCCNc1cccc(F)n1 79016912 LLRLAHPWKTXUFY-UHFFFAOYSA-N 257.272 2.011 30 40 CEEB C=CCOc1ccc(CN[C@@H](C)C(=O)O)cc1OCC 62717935 MFAYJMJJJMLASO-NSHDSACASA-N 279.336 2.213 30 40 CEEB CC(=O)Nc1cccc(-c2ccnc3c(C#N)cnn23)c1 34063007 HGCZTXQJFDPOKK-UHFFFAOYSA-N 277.287 2.226 30 40 CEEB in-vitro CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccccc1 218022084 QFYHMZXVQMCWOH-SOUVJXGZSA-N 293.388 2.134 30 40 CEEB C[C@@H]1CCCCN1c1ccc(C(=O)NO)cc1[N+](=O)[O-] 226289651 NAUZNVXOIVZVMA-SECBINFHSA-N 279.296 2.093 30 40 CEEB CC(C)/C(O)=N/S(=O)(=O)c1ccc2c(c1)N(C)CCC2 96466288 JPGSDCHNJONPST-UHFFFAOYSA-N 296.392 2.370 30 40 CEEB CCO[C@H](C)C(=O)Nc1nc2c(cc1C#N)CCCC2 97101396 VLIBJUVMQUELSB-SNVBAGLBSA-N 273.336 2.196 30 40 CEEB Cc1ccc(/C(=N\O)NC(=S)NC(=O)C(C)(C)C)cc1 16291489 SUAIALZSPOQSKX-UHFFFAOYSA-N 293.392 2.168 30 40 CEEB Cc1cccc[n+]1CC(=O)c1cc2ccccc2oc1=O 3180455 JZYTZAAUHXIZAE-UHFFFAOYSA-N 280.303 2.272 30 40 CEEB CCOC(=O)[C@@H]1CCCN(Cc2cccc(C#N)c2)C1 19485753 FQIUNYHYGZAKHI-OAHLLOKOSA-N 272.348 2.333 30 40 CEEB CN(C)c1ccc(C(=O)Nc2ccc(C#N)cc2)cn1 32276774 KIACBTLUONYVKD-UHFFFAOYSA-N 266.304 2.272 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)C)C2 2292540 VYQNSMBYUGCTBM-SLEUVZQESA-N 254.394 2.451 30 40 CEEB CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)NC(=O)C[N+](C)(C)C 106534143 XXQURODNNRBKEW-XUJVJEKNSA-O 253.410 2.024 30 40 CEEB O/N=C1/CCC[C@H]1N1CCN(c2ccc(F)cc2)CC1 100964952 SGJUIXFWMLKIIU-ARSNJYAISA-N 277.343 2.330 30 40 CEEB COc1ccc(OS(=O)(=O)c2ccccc2C#N)cc1 22453043 LCOUUXABPRNMCV-UHFFFAOYSA-N 289.312 2.335 30 40 CEEB C[C@H]1Cc2ccccc2N1CC(=O)N[C@](C)(C#N)C1CC1 105627681 VWQSSGKBGCFXOF-YVEFUNNKSA-N 283.375 2.246 30 40 CEEB COCCN(Cc1ccco1)C(=O)c1ccc(C#N)cc1 25094849 NJNNOKMHYYMAQI-UHFFFAOYSA-N 284.315 2.440 30 40 CEEB Cc1nnc(NC(=O)NCc2cccc(C#N)c2)s1 43408033 IDHMPDUBTNSKCP-UHFFFAOYSA-N 273.321 2.040 30 40 CEEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)cc1 100812158 KGQWPBHDNNNEFM-RGEXLXHISA-N 293.330 2.082 30 40 CEEB C#CCNC(=O)N[C@@H](C)c1ccc(NC(=O)C2CC2)cc1 12971637 CLYYGBJZQBIOOQ-NSHDSACASA-N 285.347 2.029 30 40 CEEB C=CCN(CC=C)C[C@H](O)COCc1ccc(OC)cc1 65564843 KVDRLUFEYNIJIP-INIZCTEOSA-N 291.391 2.247 30 40 CEEB Cc1ccc(C[C@@H](C#N)Sc2nncn2C)cc1 7577957 ZJLKXOHUOVXBLN-LBPRGKRZSA-N 258.350 2.351 30 40 CEEB C/C(=N\CC(=O)O)c1ccccc1NC(=O)c1ccccn1 72099111 DMABXZXTDBCWBN-WOJGMQOQSA-N 297.314 2.228 30 40 CEEB C#CCOc1ccc(NC(=O)NCCOCC(=C)C)cc1 96474998 PXVFQFWENQJKNL-UHFFFAOYSA-N 288.347 2.413 30 40 CEEB C[C@H](O)CC(C)(C)CNC(=O)Nc1cccc(C#N)c1 76068733 OTVJZCORDJCPAR-NSHDSACASA-N 275.352 2.477 30 40 CEEB CC#CCSc1nnc(N(C(C)=O)C2CC2)s1 97002755 CMUCNZCHVSRSLR-UHFFFAOYSA-N 267.379 2.169 30 40 CEEB C=CCO[C@@H]1CCN(Cc2ccc(O)c(OC)c2)C1 225670191 QCFODSKTFQSAOR-CYBMUJFWSA-N 263.337 2.178 30 40 CEEB C=C(C)COC(=O)c1cn(Cc2cccs2)nn1 96441837 RRXMOCQUOXHEAI-UHFFFAOYSA-N 263.322 2.121 30 40 CEEB CCC(CC)(CCO)CNC(=O)C1(C#N)CCCC1 95417916 SOFJIXZXGLSXHM-UHFFFAOYSA-N 266.385 2.375 30 40 CEEB C[C@](CO)(Nc1ccc([N+](=O)[O-])cc1C#N)C1CC1 84640208 CCPOFAZGSWXHRR-CYBMUJFWSA-N 261.281 2.039 30 40 CEEB CNC(=N)N/N=C/c1ccc2c(c1)Cc1ccccc1-2 1568702 ACIHEBOHKXHRSW-VXLYETTFSA-N 264.332 2.335 30 40 CEEB c1ccc2c(c1)OC[C@H](c1nnc(SC[C@H]3CO3)o1)O2 344084 MKWPTZCBSQEZGU-LDYMZIIASA-N 292.316 2.073 30 40 CEEB CCNC(=S)N/N=C/c1ccccc1OC(C)C 3282645 YDDJWKYUFIFHON-OQLLNIDSSA-N 265.382 2.292 30 40 CEEB N#Cc1nc(/C=C/c2ccccc2)oc1N1CCNCC1 21799481 KEPICUKMYIGNBT-VOTSOKGWSA-N 280.331 2.126 30 40 CEEB NS(=O)(=O)c1ccc(/N=C\c2ccccc2)cc1 101402095 OPUFYXLEFFRGSQ-GDNBJRDFSA-N 260.318 2.085 30 40 CEEB C#Cc1cccc(NC(=O)N(C)Cc2cnn(C)c2)c1 43985351 VZFNUKGLUFJRGX-UHFFFAOYSA-N 268.320 2.065 30 40 CEEB CCOC(=O)/C(=C/c1cccc(C#N)c1)c1nccn1C 58202176 QOIAXYNTBKBCMI-GXDHUFHOSA-N 281.315 2.395 30 40 CEEB CCc1cccc(NC(=O)CN(CCC#N)CCOC)c1 72689485 RAXPTZMCZBECLI-UHFFFAOYSA-N 289.379 2.050 30 40 CEEB CCCCSCCC(=O)N1CCN(C2CC2)[C@@H](C#N)C1 95399659 XYVUKBVFZAJGAS-AWEZNQCLSA-N 295.452 2.109 30 40 CEEB N#Cc1ccccc1OCC(=O)Nn1cnc2ccccc21 9996143 XCWILYLATTUQFS-UHFFFAOYSA-N 292.298 2.057 30 40 CEEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1 409083761 OPPJBSBMWBFPJE-CVKPIBCBSA-N 292.338 2.074 30 40 CEEB O=C1CSC(=S)N1/N=C\C1=Cc2ccccc2OC1 36635982 PTHOCYZWBJMKLP-NSIKDUERSA-N 290.369 2.309 30 40 CEEB CCOC(=O)C1(C#N)CC(OCc2ccccc2)C1 96509053 HELWVAKDFIDWJS-UHFFFAOYSA-N 259.305 2.439 30 40 CEEB Cc1cc(NC(=O)Nc2ccn(CCC#N)n2)ccc1O 97104830 KIIBFOGGJRWVRJ-UHFFFAOYSA-N 285.307 2.455 30 40 CEEB N#CN=C1SCCN1Cc1ccc(Cl)nc1 255976955 HOKKPVIRMVDYPB-UHFFFAOYSA-N 252.730 2.121 30 40 CEEB in-vitro C[C@@H](CC#N)NC(=O)c1ccc2c(O)[nH]c(=S)nc2c1 64345896 SCBUOBUHZJWFCO-ZETCQYMHSA-N 288.332 2.030 30 40 CEEB CCOCCC1(C(=O)/N=C2/NCCS2)CCCC1 95418365 NOTZJSHGUMCJHX-UHFFFAOYSA-N 270.398 2.192 30 40 CEEB O=C(O)[C@]1(F)[C@@H](F)C(F)(F)C(F)(F)C1(F)F 97949857 KCIRACURDCXMQC-NPKIIWCNSA-N 258.064 2.037 30 40 CEEB CC1=C(C)/C(=N/S(=O)(=O)c2ccccc2)C=CC1=O 16779888 MEGRXUXCZBZWJR-FYWRMAATSA-N 275.329 2.292 30 40 CEEB Cc1ccc(C[C@H](C#N)Sc2nncn2C)cc1 7577958 ZJLKXOHUOVXBLN-GFCCVEGCSA-N 258.350 2.351 30 40 CEEB CCOC(=O)c1ccc(N/C=C(\C=N\OC)[N+](=O)[O-])cc1 100217751 JXMSUAGUDQVQNU-NVXXTVOZSA-N 293.279 2.026 30 40 CEEB CC(C)(C=O)[C@H](O)c1ccc(Br)nc1 1857794455 HKVYXYOSAMHVAM-SECBINFHSA-N 258.115 2.103 30 40 CEEB COCC(=O)Nc1sc2c(c1C#N)CCCC2 148273 HIIQZCBSAUQLCE-UHFFFAOYSA-N 250.323 2.083 30 40 CEEB C[C@](O)(COS(=O)(=O)c1ccccc1)c1ccccc1 1682343 CQFQRKRBWMERPF-HNNXBMFYSA-N 292.356 2.300 30 40 CEEB N#C[C@H](C(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1 103259613 JGMXYTTVTASKDN-GFCCVEGCSA-N 276.723 2.285 30 40 CEEB CC(=O)/C(C1=CC(=O)C(=O)c2ccccc21)=C(/C)O 2075224 XOCDOGHSRVTWNI-RIYZIHGNSA-N 256.257 2.256 30 40 CEEB biogenic COc1ccc(/C=N/n2c(C)nnc2S)c(C)c1 408861354 CIASSLSORWIYHU-NTUHNPAUSA-N 262.338 2.074 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)CCc1ccc(Cl)c(Cl)c1 78979060 LKNFWXJKJYTDOC-VIFPVBQESA-N 299.157 2.381 30 40 CEEB C=CCCO[C@H](C)C(=O)Nc1cnn(CC(F)F)c1 78765677 SBHNVCJOCVJFBT-SECBINFHSA-N 273.283 2.068 30 40 CEEB C=CCNS(=O)(=O)c1ccc(C)cc1OCCC 36638844 LDSSPIQVOSDJDT-UHFFFAOYSA-N 269.366 2.248 30 40 CEEB C[C@@H]1CN([C@@H]2/C(=N\O)Cc3ccccc32)C[C@@H](C)O1 137451478 PTLJUPIMAYRXCX-UAEGHLFYSA-N 260.337 2.223 30 40 CEEB N#Cc1ccc(N[C@@H]2CCO[C@@]3(CCSC3)C2)nc1 96481066 ZLYVEKBILQWBEC-OCCSQVGLSA-N 275.377 2.420 30 40 CEEB C=CCN1CCC(Nc2nc(CC)ns2)CC1 89295686 INFFQLZRQJSSHH-UHFFFAOYSA-N 252.387 2.163 30 40 CEEB CCO/C=N/c1c(NC(N)=O)cnn1Cc1ccccc1 17174893 BYCKUFKZDVTPPR-MHWRWJLKSA-N 287.323 2.118 30 40 CEEB Oc1ccccc1/C=N/[C@H](O)C(Cl)(Cl)Cl 18167825 BFHOQMGOUMUNLF-BWJGRMQRSA-N 268.527 2.500 30 40 CEEB C=C1C[C@H](NC(=O)OC(C)(C)C)[C@@H](C(=O)OC)C1 101781037 XMBXQXTXVMETJK-UWVGGRQHSA-N 255.314 2.019 30 40 CEEB COc1ccc(OC)c(/N=C2\NCCCS2)c1 3228233 XBFUAEQVLUGFLC-UHFFFAOYSA-N 252.339 2.418 30 40 CEEB Cc1noc(C)c1CCNCc1ccc(C#N)cc1 107320661 KFCWWGMWLCIQRK-UHFFFAOYSA-N 255.321 2.495 30 40 CEEB N#Cc1cccc(C(=O)NCCn2cnc3ccccc32)c1 58180822 HRAPLBJNHIPATC-UHFFFAOYSA-N 290.326 2.338 30 40 CEEB C[C@](NCc1ccc(C#N)cc1F)(C(N)=O)c1ccccc1 58439559 MVGMWCFOXQUTME-QGZVFWFLSA-N 297.333 2.188 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccncc1 4984217 ZEQWONXUBKVZIL-FOWTUZBSSA-N 289.360 2.093 30 40 CEEB N#Cc1ccsc1NC(=O)CSc1ncccn1 6911771 OYOYGRXSLIUUTI-UHFFFAOYSA-N 276.346 2.141 30 40 CEEB Brc1ccc(/C=N/c2nnc[nH]2)cc1 18129780 JOIZFRMJHFJOJW-VZUCSPMQSA-N 251.087 2.318 30 40 CEEB CC[C@@H](C#N)NC(=O)c1cc(-c2cccs2)on1 71186221 ZZEDGBIPJWLTDZ-QMMMGPOBSA-N 261.306 2.435 30 40 CEEB CCCCS[C@@H](C)C(=O)NC1(C#N)CCOCC1 96406411 JQFPKEKCXJXAQJ-NSHDSACASA-N 270.398 2.097 30 40 CEEB COCCOc1ccc(C#N)cc1NC(=O)C(C)C 97106977 RBPADWZJYRLSAX-UHFFFAOYSA-N 262.309 2.178 30 40 CEEB C=CCN1CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 306127567 GCGFNGYMXMZFSO-HZPDHXFCSA-N 281.359 2.033 30 40 CEEB CN(C)C(=NC[C@H]1C[C@@]12CCc1ccccc12)N(C)C 87001523 JEYRKNARBSVGTB-PBHICJAKSA-N 271.408 2.370 30 40 CEEB CCCNC(=O)[C@@H](C#N)Cc1c(C)[nH]c2ccccc2c1=O 227163429 QQJBGPKNLJNUIT-GFCCVEGCSA-N 297.358 2.045 30 40 CEEB CCOC(=O)c1c(N)sc2c1CCC/C2=N\O 13941922 BJALSKIJKIIOIX-NTUHNPAUSA-N 254.311 2.022 30 40 CEEB Cc1cc(C)n(/N=C\c2ccccc2)c(=O)c1C#N 4578698 YTODHHLHESCNOI-YVLHZVERSA-N 251.289 2.219 30 40 CEEB N#CC(CCC(=O)O)(CCC(=O)O)c1ccccc1 1714071 GGMMIMNCDHPFQT-UHFFFAOYSA-N 261.277 2.178 30 40 CEEB O=C1ON=C(c2ccccc2)/C1=C\c1cccnc1 104020978 BOFHPWXWYFHWTQ-UKTHLTGXSA-N 250.257 2.426 30 40 CEEB C#CCNC(=O)c1cccnc1Nc1cccc(F)c1 44905154 WRMONJLMIVBFGF-UHFFFAOYSA-N 269.279 2.327 30 40 CEEB CC(C)N(CCC#N)C(=O)c1ccc(Cn2cncn2)cc1 58406382 GLXHETXJXMUBQK-UHFFFAOYSA-N 297.362 2.091 30 40 CEEB C=CCNC(=O)c1sc(-c2ccccn2)nc1C 4090388 DOQOAXKLAPBTHG-UHFFFAOYSA-N 259.334 2.429 30 40 CEEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1O 408751111 WNXNPZOXASLXSW-CHHVJCJISA-N 288.263 2.150 30 40 CEEB Cc1ccc(C#N)cc1NC(=O)NC[C@H]1CCCO1 69615896 XMASZFRDURWAJM-GFCCVEGCSA-N 259.309 2.167 30 40 CEEB Cc1c(C(=O)OC[C@H](C#N)Cc2cccs2)cnn1C 89303156 OFGFNCIVERWVGO-NSHDSACASA-N 289.360 2.329 30 40 CEEB N#C[C@@H]1[C@H](N)Oc2cc(O)ccc2[C@H]1c1ccccc1 27833738 URXDGEGAJVLZDG-NUEKZKHPSA-N 266.300 2.341 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1cnn(C[C@@H]2CCCO2)c1 72552692 JRBMODBWZIVDJA-AWEZNQCLSA-N 292.383 2.492 30 40 CEEB Cc1ccccc1-n1nc(C#N)c(N2CCCC2)n1 256047376 MEZGWMCUXAWILD-UHFFFAOYSA-N 253.309 2.048 30 40 CEEB CN1C(=O)/C(=N\OC(=O)c2ccccc2F)c2ccccc21 208777 OZKBFTNWQOERFC-JXAWBTAJSA-N 298.273 2.363 30 40 CEEB C[C@H]1CCC[C@H](C)N1NC(=O)c1ccc(C#N)cc1 8987868 KHHVORAEYDCYRQ-RYUDHWBXSA-N 257.337 2.466 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C(=O)O 105181 JLIDBLDQVAYHNE-XQFZKXHBSA-N 264.321 2.250 30 40 CEEB endogenous,in-man O=C(Nc1ccccc1)OCc1nc2c([nH]1)C(=O)C=CC2=O 1624822 ISLJYPPXVQBTQP-UHFFFAOYSA-N 297.270 2.094 30 40 CEEB CCOc1ccc(CCNC(=O)CC#N)cc1OCC 11860171 KSULJUYFIHNOPY-UHFFFAOYSA-N 276.336 2.056 30 40 CEEB N#Cc1ccc(CNC(=O)c2ccnc(F)c2)cc1 41039113 AOKORXMYJNANQR-UHFFFAOYSA-N 255.252 2.022 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1cncc(C)c1)C2 106957244 YOQCBPQHEQVAQB-NWANDNLSSA-N 272.348 2.196 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)COc1ccc(F)cc1F 58174067 NUIOATNOOMIKIK-JTQLQIEISA-N 282.290 2.352 30 40 CEEB N#Cc1ccc(CCC(=O)NCc2cccnc2)cc1 10165601 CWUZKDNTIJHMBP-UHFFFAOYSA-N 265.316 2.202 30 40 CEEB COC(=O)c1sccc1NC(=S)N(C)CCC#N 3906973 RGUDMEUVYOPXIH-UHFFFAOYSA-N 283.378 2.077 30 40 CEEB Cn1nnnc1-c1cccc(NCc2ccccc2C#N)c1 69440198 FPYJEOHWMKPAMP-UHFFFAOYSA-N 290.330 2.361 30 40 CEEB C=CCOc1ccc(NC(=O)C(=O)NCCC(C)C)cc1 408708029 FXFFBGCXPCSIGS-UHFFFAOYSA-N 290.363 2.352 30 40 CEEB N#Cc1ccc(Cn2c(CO)nc3ccccc32)cc1 5186076 VIKZEWXRYMRWGJ-UHFFFAOYSA-N 263.300 2.449 30 40 CEEB COc1cc(C#N)ccc1CN1[C@@H](C)CCC[C@H]1CO 97235660 BDFSSPPEJHODQP-WFASDCNBSA-N 274.364 2.302 30 40 CEEB N#Cc1cnc2ccccc2c1N[C@H]1CC(=O)N(C2CC2)C1 95406860 NHQFOBCVYZKXEU-LBPRGKRZSA-N 292.342 2.282 30 40 CEEB CC(C)(C#N)CCCN1C[C@@H](C(N)=O)c2ccccc21 95963079 UZMMXKBWKBUXAV-CYBMUJFWSA-N 271.364 2.405 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1cccc(Cl)c1 218621406 LGYYSRLORZCBTI-WOPDTQHZSA-N 272.753 2.056 30 40 CEEB Cc1ccnc(Cl)c1B1OC(C)(C)C(C)(C)O1 199484229 QJLYDVZBSGLVQL-UHFFFAOYSA-N 253.538 2.343 30 40 CEEB CC(C)(C)OC(=O)N1CCCC[C@H]1COC[C@@H]1CO1 95095862 PHBQNKRCFUEFOR-NWDGAFQWSA-N 271.357 2.191 30 40 CEEB Cc1nc(C#N)c(C#N)n1Cc1csc([C@@H]2CCCO2)n1 97102594 MWUHKJRCUZBKDT-ZDUSSCGKSA-N 299.359 2.291 30 40 CEEB CC(=O)Nc1ccc(/C=C2\C(=O)C3CCN2CC3)cc1 100255017 YGGOHIIQBIQBAS-XNTDXEJSSA-N 270.332 2.281 30 40 CEEB CC1(C)OB(c2ccc3[nH]cc(C=O)c3c2)OC1(C)C 202044620 LTUFMFUTCJSHJQ-UHFFFAOYSA-N 271.125 2.280 30 40 CEEB COc1cc(/C=N/N(C)C)ccc1OC(=O)c1ccco1 1464892 SULMITOUESZHII-MHWRWJLKSA-N 288.303 2.403 30 40 CEEB CCO/C=C(/C)CC1([N+](=O)[O-])C(=O)c2ccccc2C1=O 1611681 JXLWJLMJUDPALC-KTKRTIGZSA-N 289.287 2.412 30 40 CEEB CC1CCN(CCNC(=O)Nc2cccc(C#N)c2)CC1 40098543 ZOERVSMKGJBUAH-UHFFFAOYSA-N 286.379 2.412 30 40 CEEB C=CCn1c(S)nnc1-c1sc(NC(C)=O)nc1C 30603545 FNGQHAOFGXKLCB-UHFFFAOYSA-N 295.393 2.143 30 40 CEEB O=C(/C=C/N1CCN(Cc2ccccc2)CC1)C(F)(F)F 20386326 DSTRKKLZDQJGET-VOTSOKGWSA-N 298.308 2.449 30 40 CEEB C#CCNC(=O)CN(C)[C@H](C)c1cc2ccccc2o1 32754487 WWXFHFYNDGBWCI-GFCCVEGCSA-N 270.332 2.175 30 40 CEEB Nc1nonc1NC1=CC(=O)C[C@H](c2cccs2)C1 100028649 QJZUNLDNEIKBKT-SSDOTTSWSA-N 276.321 2.156 30 40 CEEB C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 3219524 MGXXXDOZEVAFFA-LDYMZIIASA-N 292.722 2.349 30 40 CEEB C#Cc1cccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c1 12824394 OYJZXPCHMJBUHI-UHFFFAOYSA-N 299.351 2.324 30 40 CEEB Nc1nc2ccccc2n1/N=C/c1ccc2c(c1)OCO2 5461907 LSUDLYVQHRSJJB-CAOOACKPSA-N 280.287 2.229 30 40 CEEB Cc1cc(C)cc(OCCn2nc(C)c(C)c(C#N)c2=O)c1 7384336 ZDYMHQUVCKCKTP-UHFFFAOYSA-N 297.358 2.428 30 40 CEEB C#CCNC(=O)NC[C@H](C)c1ccc(F)c(F)c1 96431348 QNWMRKCCXVBPNN-VIFPVBQESA-N 252.264 2.001 30 40 CEEB C#CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1 409233495 KUVOXLUZQAZOSL-SDNWHVSQSA-N 284.315 2.001 30 40 CEEB COC(=O)/C=C/C(=O)c1ccc(Br)s1 34797472 LISDIPNKGGRFHS-GORDUTHDSA-N 275.123 2.423 30 40 CEEB N#Cc1c(OCC(N)=O)nc(C2CCCCC2)c2c1CCC2 32106740 ZNMLNUGXHLNVIB-UHFFFAOYSA-N 299.374 2.354 30 40 CEEB CN(/C(N)=N/CCCc1cc(F)cc(F)c1)C1CC1 225574681 VBSCQOZWUHZWKO-UHFFFAOYSA-N 267.323 2.306 30 40 CEEB CC(C)(C)OC[C@H](O)CN1CCCC(C)(C)[C@H]1C#N 390835380 MDNWYMUNFHENHW-CHWSQXEVSA-N 268.401 2.177 30 40 CEEB CC(=O)/C(=N/Nc1cccc(C)c1)C(=O)C(F)(F)F 2171745 PQYMEMDBVIBRGZ-YVLHZVERSA-N 272.226 2.483 30 40 CEEB C=CCC1(/C(=C\CC)CCC)C(=O)NC(=O)NC1=O 16927166 OAXCNEGKEMSUDI-YFHOEESVSA-N 264.325 2.051 30 40 CEEB COc1ccc(CNC(=O)C2(C#N)CCCC2)cc1 12917066 ZKRXNEJGWQNTEB-UHFFFAOYSA-N 258.321 2.395 30 40 CEEB N/C(=N/OCC(=O)Nc1ccc(F)cc1)c1cccs1 50512569 VKMWZDXBMRJGDF-UHFFFAOYSA-N 293.323 2.163 30 40 CEEB N#CCN1CCN(Cc2csc(-c3ccccc3)n2)CC1 54993005 CBUFMFZVLSQSKE-UHFFFAOYSA-N 298.415 2.451 30 40 CEEB CCOC(=O)[C@@H](C(C)=O)C(=O)/C=C/c1ccccc1 104151651 OABDLSWGEMVREJ-HBWSCVEGSA-N 260.289 2.037 30 40 CEEB CC1(C)C(c2cccs2)=[N+]([O-])[C@@]2(CCCCC2=O)N1O 2211009 UUDQSYZUXIZLGU-AWEZNQCLSA-N 294.376 2.370 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc(C#N)cc1 6497108 HCTUUWBSHSSMSW-RIYZIHGNSA-N 257.322 2.257 30 40 CEEB CCCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](C)S1 6593527 BWVSQKZOAXAQML-KXUVPBGPSA-N 291.376 2.417 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1 14849685 PTPYNFGCLMLJEV-UHFFFAOYSA-N 257.314 2.469 30 40 CEEB CC(C)n1nccc1NS(=O)(=O)c1cccc(C#N)c1 19473470 RAWINWTXRGJMBQ-UHFFFAOYSA-N 290.348 2.136 30 40 CEEB N#CCCCOC(=O)c1ccc(-n2ccnc2)cc1 97034378 CTRRLEHILLDZQY-UHFFFAOYSA-N 255.277 2.333 30 40 CEEB C=C(Cl)CS(=O)(=O)/N=C(\O)c1cccc(F)c1F 97138948 KNJXUNMGNYCTNM-UHFFFAOYSA-N 295.694 2.352 30 40 CEEB N#Cc1cc(F)ccc1NCCC(=O)NCc1ccncc1 95403162 UYHAEWMKMZAGKN-UHFFFAOYSA-N 298.321 2.211 30 40 CEEB N#Cc1cccc(N2CCc3ccccc3[C@H]2CO)n1 516193331 KEHLCBONHMSFBR-OAHLLOKOSA-N 265.316 2.049 30 40 CEEB N#Cc1cccc(C(=O)NCC[C@H](O)c2ccco2)c1 77110694 WPUNRKNAPZQGAF-ZDUSSCGKSA-N 270.288 2.005 30 40 CEEB C=C(C)[C@](C)(CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482032 PLVJJVSRNIPSBN-AWEZNQCLSA-N 270.373 2.324 30 40 CEEB N/C(=N\c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1 225236392 YIRCNGAWTKWRNG-UHFFFAOYSA-N 275.243 2.187 30 40 CEEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3cccnc3)C2)C1 96048216 JVQNAVIHTRPEGN-IAGOWNOFSA-N 288.391 2.408 30 40 CEEB Cc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)o1 116606 DWMORQHOIFCQIE-LZYBPNLTSA-N 255.277 2.120 30 40 CEEB O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)ccc21 897734 RGNXWPVNPFAADO-MKMNVTDBSA-N 270.240 2.420 30 40 CEEB biogenic,in-vitro CC1(C)OB(c2cnc3[nH]cc(F)c3c2)OC1(C)C 206180268 MUPFXPMLWXURRY-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB N#Cc1cccc(C(=O)NC[C@]2(O)CCCc3occc32)c1 1888853487 LYVWKNTVGCGCDR-QGZVFWFLSA-N 296.326 2.105 30 40 CEEB Nc1ccc(S(=O)(=O)OC2CCCCC2)cc1 20155414 WWOWZDSFUDDBDV-UHFFFAOYSA-N 255.339 2.307 30 40 CEEB COC(=O)C[N+](C)(C)CC12CC3CC(CC(C3)C1)C2 40545120 BHPXWMSSROOYPC-UHFFFAOYSA-N 266.405 2.452 30 40 CEEB C=C(C)CN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 40474036 CYEKDEKEJRKZJU-LBPRGKRZSA-N 263.337 2.129 30 40 CEEB C#CCNC(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 69420800 ODVGLKIDNXHZOW-NEPJUHHUSA-N 278.149 2.302 30 40 CEEB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CCC#N)C2=O 10023478 ONFRBUYQYQRIEA-IINYFYTJSA-N 263.341 2.037 30 40 CEEB C=CCN/C(S)=N/N=C\c1ccc(OC)cc1OC 5453768 RTNCQHMQQRUKLN-DHDCSXOGSA-N 279.365 2.099 30 40 CEEB CCCn1cc(NCc2cc(C#N)n(C)c2C)cn1 90191486 LAWXIOAFTUKYNW-UHFFFAOYSA-N 257.341 2.424 30 40 CEEB O=C[C@@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218042720 SVWDQIOLCNLHNF-BZUAXINKSA-N 286.352 2.441 30 40 CEEB Cc1nc(NCCCC2CCN(C)CC2)ncc1C#N 139412447 UQLNKOSLNULWAO-UHFFFAOYSA-N 273.384 2.191 30 40 CEEB Cc1cc(C#N)c(C)n1-c1cc(C(=O)O)ccc1C(=O)O 223717009 ZTGGDVRYRYFGAF-UHFFFAOYSA-N 284.271 2.362 30 40 CEEB CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 225857985 LDVQWKMNYUHHSI-UHFFFAOYSA-N 288.395 2.153 30 40 CEEB C=C1C(C)(C)[C@]2(C(=O)OC)CC[C@@]1(C(=O)OC)C2 85398758 WETLIIOMITYDOM-ZIAGYGMSSA-N 252.310 2.085 30 40 CEEB CC1([C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)OCCO1 97108137 XKHYTFJLNFDBIA-INIZCTEOSA-N 299.370 2.040 30 40 CEEB CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OC 8227852 KADJHFWNBXFBBX-RIYZIHGNSA-N 292.364 2.165 30 40 CEEB C[C@](O)(C#CCN1CCCCC1)[C@@H]1C[C@@H]2C=C[C@@H]1C2 169678578 YBFNITOTPFSZHY-VQHPVUNQSA-N 259.393 2.439 30 40 CEEB C[C@@H](OCC(F)(F)F)C(=O)Nc1ccc(C#N)cc1 19847204 KWKMOCACKOQLAG-MRVPVSSYSA-N 272.226 2.464 30 40 CEEB COc1cccc([C@H]2CC(=O)C=C(NN(C)C)C2)c1 118550 LQVQQANFZDWYMI-GFCCVEGCSA-N 260.337 2.092 30 40 CEEB C[C@H]1CCCCN1CCNC(=O)c1ccc(C#N)cc1 40534268 CAJLYVWTKYYZGW-ZDUSSCGKSA-N 271.364 2.162 30 40 CEEB CC[N+](CC)(CC)CC(=O)Nc1cccc(O)c1 3158388 PTUHCCUQBSLDHI-UHFFFAOYSA-O 251.350 2.207 30 40 CEEB Cc1nc2n(n1)[C@H](c1ccco1)C1=C(C[C@@H](C)CC1=O)N2 10339540 BTAKLODLQNBPKQ-XLKFXECMSA-N 284.319 2.448 30 40 CEEB CCCCN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S 105001215 BHNBUEFXBZVCTF-LCYFTJDESA-N 285.372 2.416 30 40 CEEB CSC(/N=C\N(C)C)=N/N=C\c1cccs1 104245025 QEZFOERBFFMZGZ-KGJLPYIISA-N 254.384 2.391 30 40 CEEB N#Cc1ccc(F)c(CSc2nc3ncccn3n2)c1 10080070 ZWKHXIVPOFCKTC-UHFFFAOYSA-N 285.307 2.427 30 40 CEEB CN(C(=O)[C@H]1C[C@H]1c1cnn(C)c1)c1cccc(C#N)c1 63940736 VWHQXPWDQKYWGX-GJZGRUSLSA-N 280.331 2.058 30 40 CEEB COc1ccccc1CNC(=O)CNc1ccc(C#N)cc1 15122375 FLXCEBNGXUTFKG-UHFFFAOYSA-N 295.342 2.295 30 40 CEEB Cc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)o1 8994617 BUINOYVDIGSHRG-OVCLIPMQSA-N 285.332 2.412 30 40 CEEB C=CCNC(=O)c1cc2cc(OC)c(OC)cc2n1C 96115651 ZJYNFLCBIYXQEL-UHFFFAOYSA-N 274.320 2.111 30 40 CEEB biogenic C=CCNC(=O)N1CCCc2cc(OC)ccc2C1 71799230 DLQNJTXTSVUYPT-UHFFFAOYSA-N 260.337 2.339 30 40 CEEB CC(=O)N[C@@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 75094609 DPMNRCKTODLDBK-CQSZACIVSA-N 294.358 2.211 30 40 CEEB FC(F)(F)C(F)(F)C(F)(F)COC[C@@H]1CO1 72265719 SRPBEKWTJQBCPF-SCSAIBSYSA-N 256.117 2.235 30 40 CEEB C=CCCC(=O)NC1CCC(Oc2cnccn2)CC1 188645914 WQGOFSMIDJRBFG-UHFFFAOYSA-N 275.352 2.249 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 226629311 WDDAADQWTOOAQF-DTHCGKTHSA-N 290.322 2.116 30 40 CEEB Cc1ccc(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)cc1 225235832 SBDVPYSWNXWCCI-UHFFFAOYSA-N 271.280 2.357 30 40 CEEB Cc1cc(N2CCC(c3cc(N)[nH]n3)CC2)c(C#N)c(C)n1 95430794 HEACALVNYPYFGJ-UHFFFAOYSA-N 296.378 2.259 30 40 CEEB Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2cn(C)nc12 169810042 NYRZYIOJTQVXNG-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB COc1c(Cl)c(/C(Cl)=N/O)c(OC)c2c1OCO2 15082520 PZZSICSLBNFUJG-RAXLEYEMSA-N 294.090 2.461 30 40 CEEB ON=C1[C@H]2CSC[C@H]1CN(Cc1ccccc1)C2 101086488 TZIZYIKMCCDFIA-CHWSQXEVSA-N 262.378 2.312 30 40 CEEB Cn1ncc2c1CC/C(=C\c1cccc(O)c1)C2=O 89745423 FVBLGQQYRJWQOO-YRNVUSSQSA-N 254.289 2.338 30 40 CEEB N#Cc1ccc(COC(=O)CCN2CCSC2=O)cc1 32824248 BIVARMZUAWCQRI-UHFFFAOYSA-N 290.344 2.160 30 40 CEEB C=CCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O 425103 DFQRRBBJVACWOZ-UHFFFAOYSA-N 278.333 2.262 30 40 CEEB CCCOC[C@H]1C[C@H](CC#CCN2CCCCC2)C(=O)O1 1901262 FOAPWBONMVQNEN-JKSUJKDBSA-N 293.407 2.224 30 40 CEEB biogenic C=CCN(CC=C)C(=O)CN1CCn2cccc2[C@H]1C 48345335 HHFQUXCSJDKQCB-CQSZACIVSA-N 273.380 2.065 30 40 CEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1cccc(CO)c1 13574372 QEXXQXQOKDLQOY-UHFFFAOYSA-N 297.270 2.160 30 40 CEEB N#Cc1ccc(N2Cc3ccccc3OCC2=O)cc1 65184282 GYOYFRSOCPHGLM-UHFFFAOYSA-N 264.284 2.484 30 40 CEEB CCCC/N=C(/NCCOC)NCc1ccccc1 72271814 KFLDARRVJHMTFZ-UHFFFAOYSA-N 263.385 2.168 30 40 CEEB CCc1ccccc1NC(=O)C(=O)N(CC)C[C@@H](C)C#N 189153686 KSIMEFLQDLQNGD-LBPRGKRZSA-N 287.363 2.196 30 40 CEEB C=CCOc1c(Cl)cc(/C=N\n2cnnc2)cc1OC 36476333 BOIVXWOBEAZRNL-IDUWFGFVSA-N 292.726 2.387 30 40 CEEB CC(C)C[C@H](N/C(O)=N/CCc1ccccc1F)C(=O)O 82048317 MHDABQYQBZBVNX-ZDUSSCGKSA-N 296.342 2.371 30 40 CEEB CCOc1ccccc1O[C@@H]1CCC[C@H]1NC(=O)CC#N 195567482 QESLWPZTMSABNR-CHWSQXEVSA-N 288.347 2.415 30 40 CEEB C=CCN(c1ccccc1)S(=O)(=O)C[C@@H](C)OC 192876085 PMECOKGDPBJMPL-GFCCVEGCSA-N 269.366 2.044 30 40 CEEB C[C@@]1(COc2ccccc2OC[C@@]2(C)CO2)CO1 17126772 MRLXKWKTAIIUDP-OKILXGFUSA-N 250.294 2.022 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/CO 13303598 GRJFTUSJGMRSSJ-SQGBXOFWSA-N 250.338 2.158 30 40 CEEB endogenous,in-man C=C(C(=O)OC)[C@H](CO)C/C=C(\C)C[C@@H]1C[C@@H](C)C(=O)O1 2332243429 XPTUTYQKJWGDQJ-IITSUKBPSA-N 296.363 2.002 30 40 CEEB O=C1C(=Cc2c(O)cc(O)cc2O)C(=O)c2ccccc21 1626627 PCONGAYMHWGQAX-UHFFFAOYSA-N 282.251 2.266 30 40 CEEB O=[N+]([O-])c1cc/c(=N/N=C/Cc2ccccc2)[nH]c1 4802547 UPXKGPLYXKTBLA-OQLLNIDSSA-N 256.265 2.052 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 101506212 ZPJCMSBUSVXASU-ZIAGYGMSSA-N 266.300 2.009 30 40 CEEB COC(=O)N1CCC(=NNc2ccc(C(=O)O)cc2)CC1 54860045 CIEANQPQRPJHIN-UHFFFAOYSA-N 291.307 2.015 30 40 CEEB CN(CCC#N)C(=O)CSc1ccc(F)c(F)c1 34652316 HFMSZXZIPBMPCA-UHFFFAOYSA-N 270.304 2.429 30 40 CEEB CCc1nnsc1C(=O)N[C@H](C)c1ccc(C#N)cc1 26123253 IBFXNHWLDAUIDO-SECBINFHSA-N 286.360 2.463 30 40 CEEB C=CCN(CC=C)C(=O)CN1CCn2cccc2[C@@H]1C 48345337 HHFQUXCSJDKQCB-AWEZNQCLSA-N 273.380 2.065 30 40 CEEB Cc1cccc(SCCC(=O)N(CC#N)CC#N)c1 69774701 QGHOBFRKSDDDLE-UHFFFAOYSA-N 273.361 2.353 30 40 CEEB COc1ncc(B2OC(C)(C)C(C)(C)O2)c2c1CCCC2 170031177 NVXFZWYBODECBA-UHFFFAOYSA-N 289.184 2.268 30 40 CEEB N#C[C@H]1C(=S)N[C@]2(C(=O)Nc3ccccc32)C2=C1CCC2 3852159 DLBCYWUPKRCDPL-QLJPJBMISA-N 295.367 2.385 30 40 CEEB biogenic C=C(Br)COc1ccccc1C(N)=O 48833375 ALFAASPBSRDSCX-UHFFFAOYSA-N 256.099 2.073 30 40 CEEB CCO[C@@H](C)OCC#Cc1cc(OC)ccc1OC 95632949 QWMPLGHMNZJLMM-GFCCVEGCSA-N 264.321 2.454 30 40 CEEB CN(CCC#N)CC(=O)Nc1ccc(Br)cc1 5913365 MBROPBAWUZYZNU-UHFFFAOYSA-N 296.168 2.233 30 40 CEEB CN1CCc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C1 18222896 DPBIHKDVDGDASQ-UHFFFAOYSA-N 282.322 2.329 30 40 CEEB COc1ccccc1C(=O)O/N=C(\N)c1ccc(C)cc1 5543063 IMSAPMDQAKTJMN-UHFFFAOYSA-N 284.315 2.481 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1 4480457 CRHXIZRVMKNXJI-XGUBFFRZSA-N 290.322 2.260 30 40 CEEB C#CCNC(=O)CN(Cc1ccc([C@@H]2C[C@@H]2C)o1)C1CC1 30152392 XGMAUCJLKBVTPU-SWLSCSKDSA-N 286.375 2.117 30 40 CEEB Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccccc1 48523 XAHSNLQYDWOYPU-CXUHLZMHSA-N 272.377 2.261 30 40 CEEB CN(CC#N)C(=O)c1cc(Cl)cc2cccnc12 69485533 HWRJKWJGXNTJII-UHFFFAOYSA-N 259.696 2.484 30 40 CEEB N#CCSCC(=O)N1CCC[C@H]2CCCC[C@H]21 41774761 JTPGUOTZOQOYPA-VXGBXAGGSA-N 252.383 2.424 30 40 CEEB C[C@H](c1cccnc1)N1CCN(C[C@H](C#N)CCC#N)CC1 76040520 GJBTWFOUWKQQPI-CVEARBPZSA-N 297.406 2.204 30 40 CEEB CCN1CCN(/C=N/c2nc3c(s2)CCCC3)CC1 57638415 REKZQHGSLDPAMG-RVDMUPIBSA-N 278.425 2.319 30 40 CEEB COc1ccccc1[C@H](O)CNCc1ccc(C#N)cc1 58264077 RPGQMIDXSOFWTK-MRXNPFEDSA-N 282.343 2.390 30 40 CEEB O/N=C\c1cnc(N2CCN(c3ccccc3)CC2)s1 5589731 ZNPRVYBMAZDKEJ-WJDWOHSUSA-N 288.376 2.278 30 40 CEEB CC(C)Cc1nc(NCCN)c(C#N)c2c1CCCC2 6754929 RQRSPOUTMKHFMU-UHFFFAOYSA-N 272.396 2.401 30 40 CEEB C#Cc1cccc(NC(=O)N[C@@H](CO)[C@H](C)CC)c1 71921454 AQDUQRSPZADFCE-RISCZKNCSA-N 260.337 2.196 30 40 CEEB CC[C@H](Oc1ccccc1Cl)C(=O)NCC#N 96451219 CQMUQCNBLFUKRJ-JTQLQIEISA-N 252.701 2.137 30 40 CEEB N#Cc1ncn(Cc2ccccc2OC(F)F)c1C#N 97146070 AMLNBGNRLNXXSY-UHFFFAOYSA-N 274.230 2.276 30 40 CEEB CCOC(=O)C(C)(C)C(=O)N(C)Cc1ccc(C#N)cc1 95447100 WDNIWZIGSHVTTB-UHFFFAOYSA-N 288.347 2.106 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 67619637 MUZOKSPRXKEVSL-GRYCIOLGSA-N 264.369 2.294 30 40 CEEB N#Cc1nccnc1N1CCO[C@H](CCc2ccccc2)C1 97373784 RVNJMZSMPJBKCN-OAHLLOKOSA-N 294.358 2.186 30 40 CEEB Cc1nc(CCNc2nnc(C)c(C)c2C#N)cs1 24056148 AZKUTJJGZHBLAR-UHFFFAOYSA-N 273.365 2.385 30 40 CEEB C#C[C@@](C)(CC)NC(=O)c1cc2cccc(OC)c2oc1=O 94737 QKBXLBOUJLGDED-KRWDZBQOSA-N 299.326 2.333 30 40 CEEB O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccccc12 100448088 ABPHLWTZNRABDN-UHFFFAOYSA-N 276.295 2.188 30 40 CEEB Cc1cc(NC=C2C(=O)c3ccccc3C2=O)no1 2582133 ZIFDJKWLGGDWCD-UHFFFAOYSA-N 254.245 2.358 30 40 CEEB CC(C)=CC(=O)[C@H](C#N)C(=O)N(CC(F)(F)F)C1CC1 102758103 BTBBOVGPPTYSBW-JTQLQIEISA-N 288.269 2.215 30 40 CEEB C[C@H]1CCC[C@H](C)N1N[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100988709 CUUTVEXDJZAFRI-UPVAHSGCSA-N 251.374 2.383 30 40 CEEB CCOc1ncccc1CNc1ccc(C#N)cn1 32779285 VFLWYKGKCVTUBC-UHFFFAOYSA-N 254.293 2.359 30 40 CEEB N#Cc1cccc(NC(=O)CNC(=O)c2ccc(F)cc2)c1 15738959 KKGNNMMYWFGWRT-UHFFFAOYSA-N 297.289 2.066 30 40 CEEB N#Cc1ccccc1OCCN1CCC[C@H]1Cn1cccn1 70037126 WUTQULVIOSIRML-INIZCTEOSA-N 296.374 2.298 30 40 CEEB C=CCNC(=O)NCCC(=O)Nc1cccc(Cl)c1C 69707766 OMFSXBLMJSHMKV-UHFFFAOYSA-N 295.770 2.462 30 40 CEEB N#CCCNC(=O)CSc1ccc(F)c(F)c1 17982730 LCXKGYYCJLUKML-UHFFFAOYSA-N 256.277 2.087 30 40 CEEB C=CCCOCC(=O)N1CCCC[C@@H]1Cn1cc(C)cn1 69979517 ZQTODVVDMCWXFS-OAHLLOKOSA-N 291.395 2.165 30 40 CEEB C=CCn1c(S)nnc1CC(=O)Nc1cccc(C)c1 9095761 CENYMZGUXVOSMA-UHFFFAOYSA-N 288.376 2.242 30 40 CEEB C[C@@H](CCO)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 76063159 DIHSMWBRBAPPMU-VIFPVBQESA-N 286.291 2.197 30 40 CEEB CSc1ccc(O[C@H](C)C(=O)N(C)CC#N)cc1 76984411 NYAUENMTVIDEOM-SNVBAGLBSA-N 264.350 2.158 30 40 CEEB Cc1c(B2OC(C)(C)C(C)(C)O2)cnc(Cl)c1[N+](=O)[O-] 199486981 PHNCZDSUCTXJIG-UHFFFAOYSA-N 298.535 2.251 30 40 CEEB C[C@]1(CNC(=O)C2(C#N)CCCC2)CCCC[C@@H]1O 96450840 KYZLXNIZNKRNMA-GXTWGEPZSA-N 264.369 2.128 30 40 CEEB CCOC(=O)[C@](F)(OC(F)(F)F)C(F)(F)F 95917634 SIDYRSGKVRLFRA-BYPYZUCNSA-N 258.089 2.314 30 40 CEEB Cc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1C 256046604 HAPMYIXJJNADEI-UHFFFAOYSA-N 267.336 2.356 30 40 CEEB CC[C@](C)(C#N)NC(=O)C[C@H]1OCCc2ccccc21 79361689 YMUQAUPYIZWZHG-GDBMZVCRSA-N 272.348 2.499 30 40 CEEB CCCNC(=O)[C@@H](C#N)C(=O)c1cnc(C(C)(C)C)s1 103247712 YTHTULFPTVWDEN-VIFPVBQESA-N 293.392 2.289 30 40 CEEB CC[C@H]1CCCCCN1CCC(=O)N(C)CCC#N 92797569 AIQLOTXFDHEFAD-AWEZNQCLSA-N 265.401 2.403 30 40 CEEB CCCc1nn(Cc2ccc(F)cc2)c(N)c1C#N 127811879 IBRIPGJUVAQJJZ-UHFFFAOYSA-N 258.300 2.477 30 40 CEEB CCN(CC)[C@@H](C)CNC(=O)Nc1cccc(C#N)c1 40526254 XZXWVZJTDJBOKI-LBPRGKRZSA-N 274.368 2.410 30 40 CEEB CC(C)(C)OC(=O)NCC#Cc1ccc(C(=O)O)cc1 59640710 KLEOGMIQXXYFJT-UHFFFAOYSA-N 275.304 2.261 30 40 CEEB C[C@H]1CCc2sc(NC(=O)/C=C/C(=O)O)c(C#N)c2C1 1901744 XMDWZNAVROTHED-ZJELKQJVSA-N 290.344 2.324 30 40 CEEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1ccncc1 4090496 RFRBLKBVNCYIKY-ZROIWOOFSA-N 294.310 2.180 30 40 CEEB biogenic CCCCCCN/C(N)=N/CCc1nccn1C(F)F 71847277 IZCSZDPASILWSB-UHFFFAOYSA-N 287.358 2.305 30 40 CEEB Cn1c(C2CC2)nc2c1CCN(C[C@@H](C#N)CCC#N)C2 84310816 CKCZXJMDXYHWBV-GFCCVEGCSA-N 283.379 2.099 30 40 CEEB CC[C@@H](C#N)NCc1cccc(CN[C@H](C#N)CC)c1 31870879 FBQZCYJHMOCMDJ-HOTGVXAUSA-N 270.380 2.470 30 40 CEEB CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O 31156404 INHVGPIPHZJQOP-ZNMIVQPWSA-N 282.380 2.475 30 40 CEEB biogenic,in-vitro N#Cc1cccc(C(=O)NC[C@H](O)c2ccsc2)c1 56906156 WKOUAQVJPQAYFN-ZDUSSCGKSA-N 272.329 2.083 30 40 CEEB O/C(=N/Cc1nc2cccnc2[nH]1)c1ccc2nc[nH]c2c1 330032216 JOAALDIIVZRFFT-UHFFFAOYSA-N 292.302 2.339 30 40 CEEB C=C(Cl)Cn1ccc(C(=O)OC(C)C)cc1=O 97376139 MLBKREHRJDHLST-UHFFFAOYSA-N 255.701 2.166 30 40 CEEB CC(=O)N[C@@H]1CCCN(c2ccc(C#N)c(Cl)c2)C1 98018552 HFPJPSVBOQFTMS-GFCCVEGCSA-N 277.755 2.317 30 40 CEEB C[C@@]12CC[C@@H](C/C1=N\[N+](=O)[O-])[C@@]2(C)CCC(=O)O 675031020 USZIVKRIGCKJEN-CXIPUQDLSA-N 254.286 2.310 30 40 CEEB N#Cc1ccccc1NC(=O)CSc1nncs1 3413315 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COC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2290834 KQFMSEDFMUSEJD-GRDNDAEWSA-N 298.447 2.467 30 40 CEEB CCCCNC(=O)[C@H](C#N)C(=O)c1cccc2c1ccn2C 101243573 OQIBDDVXZYRVAF-CQSZACIVSA-N 297.358 2.417 30 40 CEEB C=C(Cl)CN(C)[C@@H](CO)c1ccc(OC)cc1 71904930 NRFRNFWMSHKVIF-ZDUSSCGKSA-N 255.745 2.413 30 40 CEEB CN1CCN(/N=C/c2ccc(Br)cc2)CC1 3225458 WNDAOZUWMXZTQE-GXDHUFHOSA-N 282.185 2.030 30 40 CEEB N#Cc1ncoc1N1CCN(c2ccc(F)cc2)CC1 27562423 QBBIYGIBIHSOSE-UHFFFAOYSA-N 272.283 2.012 30 40 CEEB N#CCCCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O 96009689 UPUOTYCSXKDBSI-UHFFFAOYSA-N 281.315 2.075 30 40 CEEB COc1cc(C#N)ccc1CN[C@H](CO)c1ccccc1 97081914 UXFOEJWFSJTMEJ-MRXNPFEDSA-N 282.343 2.390 30 40 CEEB N#CCC[C@@H](C#N)CN1C(=O)C[C@H](Cc2ccccc2)C1=O 191402199 UWWWYYWWABTJMQ-GJZGRUSLSA-N 295.342 2.048 30 40 CEEB CCOC(=O)c1ccc2[nH]c(N=C(OC)OC)nc2c1 96319557 JOOCRHVKECAOPZ-UHFFFAOYSA-N 277.280 2.020 30 40 CEEB COc1cccc(-n2nc(C#N)c(N3CCCCC3)n2)c1 256047142 KSNQRLGCQKNNHU-UHFFFAOYSA-N 283.335 2.138 30 40 CEEB COC(=O)/N=C(\NC(=O)OC)c1c(C)cc(C)cc1C 5724707 CSVLYNFOZDUGSP-UHFFFAOYSA-N 278.308 2.481 30 40 CEEB C[C@](C#N)(NC(=O)CNc1cc(F)cc(F)c1)C1CC1 28663496 GKLCYYKVSUZMLW-CQSZACIVSA-N 279.290 2.185 30 40 CEEB CC(=O)Oc1ccc(OC(C)=O)c2c1C[C@@]1(C)O[C@]1(C)C2 1755048 CDBJEHMGTGCJRB-HZPDHXFCSA-N 290.315 2.183 30 40 CEEB CCCCCCCCON1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O 100390078 IFDVXUAAUVKRHQ-CRWXNKLISA-N 293.363 2.217 30 40 CEEB CCN(C[C@@H](C)C#N)c1ccc([N+](=O)[O-])cc1C#N 42450041 LMEQWRMZTUWKQV-JTQLQIEISA-N 258.281 2.452 30 40 CEEB CC1=NNC(=O)[C@H]1[C@@H](c1ccccc1Cl)C(C#N)C#N 100990639 CGIUQBUFLCZXKJ-CHWSQXEVSA-N 286.722 2.209 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1c(C)noc1C 107198970 XGGLAMOMZZVEOZ-LSDHHAIUSA-N 261.369 2.126 30 40 CEEB N#Cc1ccc(Sc2nc(-c3ccncc3)n[nH]2)nc1 12591042 KBOVEBKNNOCGME-UHFFFAOYSA-N 280.316 2.285 30 40 CEEB CC(C)Oc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1 57580068 HFUSWBQLGBJVTA-UHFFFAOYSA-N 282.365 2.054 30 40 CEEB CC(C)[C@@H](C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 57964270 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5416630 PWSPBQHZWVTYFW-OCCSQVGLSA-N 256.284 2.168 30 40 CEEB CCC(/C=N/NS(=O)(=O)c1ccccc1)CC 5504536 BZCNUSLCPFXOBG-JLHYYAGUSA-N 254.355 2.387 30 40 CEEB C=CCCC(=O)N1CCC[C@@H](Oc2ncc(Cl)cn2)C1 575605174 NOCWXAWOVJZXMD-GFCCVEGCSA-N 295.770 2.466 30 40 CEEB CN1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1 32779369 ZCYHVTOGTRONFP-UHFFFAOYSA-N 272.352 2.116 30 40 CEEB C=C(c1cnc(N2CCC(O)CC2)nc1)C(F)(F)F 2086805481 JETOLNRJCBCSJF-UHFFFAOYSA-N 273.258 2.013 30 40 CEEB CCn1cc(CNc2nccc(C#N)n2)c(C(F)(F)F)n1 2086894064 GLDKXTVNAXINGY-UHFFFAOYSA-N 296.256 2.196 30 40 CEEB Cc1cccc(NCC(=O)N[C@](C)(C#N)C(C)C)c1 40460995 SBEFPBNRAOZKOL-OAHLLOKOSA-N 259.353 2.461 30 40 CEEB CCOCCC(=O)[C@H](C#N)c1cccc(OC)c1OC 1724374 JQAULPZJMFEUNC-GFCCVEGCSA-N 277.320 2.307 30 40 CEEB O=C1CSC(=S)N1/N=C/C1=Cc2ccccc2OC1 51358028 PTHOCYZWBJMKLP-MKMNVTDBSA-N 290.369 2.309 30 40 CEEB CNC(=O)c1ccc(OCc2cccc(C#N)c2)cc1 32783607 VRZQROFNCQNFQO-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB CCN(CCC#N)C(=O)CN[C@@H]1CCCCC1(C)C 119763902 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30 40 CEEB COc1ccc(N2CCN(c3ncccc3C#N)CC2)cc1 12547093 GCVHWZRKTHLWQA-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB CC1CCN(C(=O)COc2ccccc2C#N)CC1 10109410 HPYHANAJCLJNNH-UHFFFAOYSA-N 258.321 2.196 30 40 CEEB Cn1ccnc1SCC(=O)Nc1cccc(C#N)c1 12582227 HYTMBXMCLYNJRQ-UHFFFAOYSA-N 272.333 2.023 30 40 CEEB N#Cc1cccc(NC(=O)Cc2cn3ccccc3n2)c1 12740324 ORAMVPABMXXOBV-UHFFFAOYSA-N 276.299 2.387 30 40 CEEB O=C(c1n[nH]cc1-c1cccc(Br)c1)[C@H]1CO1 13144717 YSJDEWTWCAJZCB-SNVBAGLBSA-N 293.120 2.421 30 40 CEEB CC(=O)C1=C(C)N[C@H](S)[C@H](C#N)[C@@H]1c1cccnc1 13739556 KFNDLAVULSACJJ-KWCYVHTRSA-N 273.361 2.027 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](NCc3cc[nH]n3)C2)c(F)c1 68991373 QPBDUPJDTXHAJH-CQSZACIVSA-N 299.353 2.179 30 40 CEEB CCOC(=O)/C(C)=N/Nc1cc(OC)ccc1OC 4698846 QJYPOWFYRJELBJ-NTEUORMPSA-N 266.297 2.055 30 40 CEEB Cc1cc(C)c(C#N)c(SCC(=O)N(C)CCC#N)n1 5642346 KIJKCXHORXOVIG-UHFFFAOYSA-N 288.376 2.034 30 40 CEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC(C)C 9746323 GXTYANOPWREZSQ-LLVKDONJSA-N 298.346 2.478 30 40 CEEB N#Cc1cccc(CNC(=O)N[C@@H]2CCCSC2)c1 84363849 JCCNUOKNGXNVAO-CYBMUJFWSA-N 275.377 2.253 30 40 CEEB Cc1cc(O)n(-c2ccc(Cl)cc2)c(=O)c1C#N 20031360 HKAWXMXQXHQDDD-UHFFFAOYSA-N 260.680 2.377 30 40 CEEB O=[N+]([O-])c1ccc(/C=N\Nc2cnnc(O)c2Cl)cc1 31854579 UKRJXADYTSRUKN-ACAGNQJTSA-N 293.670 2.190 30 40 CEEB Cc1noc(C2CCN(C(=O)c3cccc(C#N)c3)CC2)n1 41121758 DEQIVXUFPHRECF-UHFFFAOYSA-N 296.330 2.270 30 40 CEEB COc1c(Br)cc(C#N)cc1CC#N 225724523 ZPJIGMHUFCQPCI-UHFFFAOYSA-N 251.083 2.395 30 40 CEEB C=CCNC(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21CC(=O)c2ccccc2O1 247968866 CJBCAQJVFULGGD-AWOKKLPBSA-N 297.354 2.349 30 40 CEEB COC[C@@H]1CCCN(CCOc2ccc(C#N)cc2)C1 79091080 PRRRSIXUQKDJCQ-OAHLLOKOSA-N 274.364 2.295 30 40 CEEB CO[C@@H]1[C@H](O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C 5158895 CEVCTNCUIVEQOY-YUDUXTHKSA-N 282.380 2.055 30 40 CEEB COC1=CC(=O)/C(=C(O)\C=C\c2ccccc2)C1=O 100058388 WVXIJNYYNKDLPE-UWWXTLEHSA-N 256.257 2.194 30 40 CEEB biogenic COc1cc2c(cc1OC)[C@@H]1CC(=O)C=C(C)N1CC2 526541 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N#Cc1cccc(-n2c(=O)[nH]c3cc(F)ccc32)c1 75946835 LZYKAIMFWAEGOM-UHFFFAOYSA-N 253.236 2.330 30 40 CEEB CCN(C)CC/N=C(/N)Nc1ccc(OC(C)C)cc1 72272539 VZNVURBACBEPKW-UHFFFAOYSA-N 278.400 2.152 30 40 CEEB CCC(CC)[C@H](O)CNC(=O)Nc1ccc(C#N)cc1 72277801 PSGHREPKJXBGBG-CQSZACIVSA-N 275.352 2.477 30 40 CEEB O=C(O)/C=C\C(=O)c1ccc(Br)cc1 31624135 CJNVLFPUEBQQMZ-WAYWQWQTSA-N 255.067 2.273 30 40 CEEB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21 72182677 NQJVZXLJUUTCFR-PDIQHLCYSA-N 266.337 2.053 30 40 CEEB biogenic,in-vitro C=CCn1nc(C)c(CCC(=O)NCc2cccnc2)c1C 72242979 OBWNPKPABMKUBP-UHFFFAOYSA-N 298.390 2.330 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1ccc2nnc(C)n2n1 664577407 RPQRXGUUTYCRPP-TXEJJXNPSA-N 255.325 2.120 30 40 CEEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1C 225860662 SLWPOMXEIRNRMG-UHFFFAOYSA-N 282.347 2.452 30 40 CEEB C=CCc1ccccc1OC(=O)c1cc(C(N)=O)cn1C 88803098 YECKYCOFRLIJKW-UHFFFAOYSA-N 284.315 2.072 30 40 CEEB CC(C)(C)C(=O)N1CCCN(c2ccc(C#N)nc2)CC1 97227430 JDMMWBJSWALYLP-UHFFFAOYSA-N 286.379 2.038 30 40 CEEB N#Cc1ccc(NCc2ccc(-n3cncn3)cc2)nc1 52324898 HVNIGSUZOKVLBU-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB COc1ccc(C[C@H](C#N)C(OC)OC)cc1OC 19785329 DTRLSIFVXVPVCT-LLVKDONJSA-N 265.309 2.005 30 40 CEEB N#Cc1c(NC(=O)[C@@H]2CCCO2)sc2c1CCC2 4932662 GLAIDUFYJCPSKN-JTQLQIEISA-N 262.334 2.226 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1 50026917 KQQDVARBNUBUOH-UHFFFAOYSA-N 282.387 2.459 30 40 CEEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 65696 UJLJTWNGARYXTI-OAHLLOKOSA-N 296.330 2.309 30 40 CEEB COC1=CC(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O 1612067 JSKTYSGNYGWBEZ-UHFFFAOYSA-N 283.283 2.208 30 40 CEEB Cc1nn(CCO[C@@H]2CCCC[C@@H]2C)c(=O)c(C#N)c1C 42153789 FOKSQHLKCIRXIF-XHDPSFHLSA-N 289.379 2.327 30 40 CEEB C[C@H]1CCCCN1C[C@@H](O)COc1ccc(CC#N)cc1 105931463 FCJPDUPEEJMVJP-GOEBONIOSA-N 288.391 2.367 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1cc2ccccc2c(=O)[nH]1 56410288 PKADXQQSDRKJQS-LLVKDONJSA-N 283.331 2.150 30 40 CEEB O=C(/C(Br)=C/Nc1ncccn1)C(F)(F)F 58158373 DHWUFVSRLHDQLZ-PLNGDYQASA-N 296.046 2.256 30 40 CEEB C[C@H]1CN(c2ccc([N+](=O)[O-])cc2C#N)C[C@H](C)O1 6328627 BETHHWMSPNBMSR-UWVGGRQHSA-N 261.281 2.080 30 40 CEEB N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1 69368585 WYHBMOZFRRAAFK-UHFFFAOYSA-N 265.320 2.047 30 40 CEEB Cc1ccc(OCC(=O)O/N=C(\N)c2ccccc2)cc1 4685159 COFZSWMKIQWVTI-UHFFFAOYSA-N 284.315 2.238 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1O 6675191 LOPDCBFCXPPYKM-RVDMUPIBSA-N 290.344 2.095 30 40 CEEB Cc1ccccc1/N=C1/S[C@@H](CC(=O)O)C(=O)N1C 4942617 GOIISWSPEYRRBG-NJERVBSYSA-N 278.333 2.031 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(C#N)cc1 15291224 SXHOBZXLYFJACA-OAHLLOKOSA-N 270.336 2.025 30 40 CEEB C[C@H]1CCCN(C(=O)COc2ccccc2C#N)C1 19475912 HAMFAOPVZQGIPP-LBPRGKRZSA-N 258.321 2.196 30 40 CEEB C#CCOC(=O)c1nn(-c2ccc(C)cc2)c2c1CCC2 73507453 LXBKMORBOPRFLM-UHFFFAOYSA-N 280.327 2.459 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccccc2Cl)C1=O 409140348 DSZZOUWGTGRCGC-DHZHZOJOSA-N 262.696 2.419 30 40 CEEB COC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1 218351923 UOUVLXSNCLGWDJ-AVGNSLFASA-N 299.779 2.007 30 40 CEEB CC[C@H](C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O 13607610 HZIUGRXFYWXPAZ-UFBFGSQYSA-N 277.280 2.378 30 40 CEEB CCN(CC)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198088720 VHOPEIZUZKRUND-UHFFFAOYSA-N 276.189 2.227 30 40 CEEB CCC(CC)(CO)NCc1ccc(F)cc1C#N 96424678 NSAJQNPDYYOHLC-UHFFFAOYSA-N 250.317 2.338 30 40 CEEB COc1cc(OC)cc(N2CC[C@@H](N(C)CCC#N)C2)c1 96448423 BVBJRMDVVUUHNF-CYBMUJFWSA-N 289.379 2.128 30 40 CEEB N#Cc1cc(C(=O)OC[C@H]2Cc3cc(F)ccc3O2)c[nH]1 97234702 PUJBEFOUVJQLTQ-CYBMUJFWSA-N 286.262 2.186 30 40 CEEB C=CC1CCN(C(=O)CC(C)(C)CC(=O)OC)CC1 96492964 BGWNFNCSRASNQV-UHFFFAOYSA-N 267.369 2.390 30 40 CEEB COc1ccc(/C=C2\CN(C)CCC2=O)c(OC)c1OC 252478562 APLCWYUBXFONJQ-FMIVXFBMSA-N 291.347 2.000 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@]2(c3cccnc3)O[C@H]2C1 252492082 MBWGSEWCBMBZNO-SWLSCSKDSA-N 276.336 2.317 30 40 CEEB Cc1cc2ccccc2n1CC(=O)N[C@@H](C)CC#N 97000146 AINKJYXUCULQDE-NSHDSACASA-N 255.321 2.368 30 40 CEEB C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O 238731657 XIIWTWSXTZNZQF-QZPUYBJASA-N 282.380 2.044 30 40 CEEB biogenic,in-vitro Cc1cc(S(=O)(=O)N=C2C=CC(=O)C=C2)ccc1Cl 5610806 FQINPYDAIGHACX-UHFFFAOYSA-N 295.747 2.473 30 40 CEEB Cc1cc(C)n(/N=C/c2ccccc2)c(=O)c1C#N 116395 YTODHHLHESCNOI-LICLKQGHSA-N 251.289 2.219 30 40 CEEB O=C(c1ccc(F)cc1)[C@@H]1O[C@@]12C(=O)Nc1ccccc12 97011 GRLMMJUBBUSSIX-GOEBONIOSA-N 283.258 2.255 30 40 CEEB C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1 2722896 IZDVAJRRRREECI-UHFFFAOYSA-N 299.355 2.133 30 40 CEEB O=C1Nc2ccccc2/C1=N\NC(=S)Nc1ccccc1 12582151 VFNGPRGMGIVBCB-UHFFFAOYSA-N 296.355 2.329 30 40 CEEB CN1CCN(/N=C/c2c(O)ccc3ccccc23)CC1 3225482 UZTBNQWLELSYTG-SFQUDFHCSA-N 269.348 2.127 30 40 CEEB N#CCCNC(=O)CSc1cc(F)ccc1F 7069033 BMYGSFUKQONCEJ-UHFFFAOYSA-N 256.277 2.087 30 40 CEEB C[C@H]1CCCCN1CC(=O)Nc1cccc(C#N)c1 7486577 MTWAKRFLPHMMHK-LBPRGKRZSA-N 257.337 2.371 30 40 CEEB CCCCCCCCNC(=O)C(=O)NCCCC 111501142 KYMDAQKSAKTIHY-UHFFFAOYSA-N 256.390 2.379 30 40 CEEB CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1ncccc1C#N 72268341 JDCKZONTHGSVKJ-GJZGRUSLSA-N 298.390 2.323 30 40 CEEB Cc1nc(NCCNc2ncccc2C#N)ccc1[N+](=O)[O-] 95414854 SNLGVMHYXAKFOX-UHFFFAOYSA-N 298.306 2.089 30 40 CEEB CC(C)(C)[C@](C)(C#N)NS(=O)(=O)CCc1ccccc1 95995704 IXJYRNAZEPOWFU-HNNXBMFYSA-N 294.420 2.477 30 40 CEEB COCc1cc(C)n(Cc2ccc(F)cc2)c(=O)c1C#N 408606820 QLXSQCVGWPQZSW-UHFFFAOYSA-N 286.306 2.362 30 40 CEEB N#Cc1ncn(Cc2cccc(Br)c2)c1C#N 39347141 DISBIUPTUVSAAX-UHFFFAOYSA-N 287.120 2.437 30 40 CEEB N#CCOc1ccc(/C=C2/SC(=S)NC2=O)cc1 195379900 ULKROHISSZPQIQ-JXMROGBWSA-N 276.342 2.078 30 40 CEEB C=CCNC(=S)Nc1cc(C(=O)O)ccc1C 5375197 IUXIMFXDPBTRLQ-UHFFFAOYSA-N 250.323 2.166 30 40 CEEB Cc1nn(CC#N)c(=O)c2c1cnn2-c1cccc(Cl)c1 13970694 SMCWQYYUXQFFPD-UHFFFAOYSA-N 299.721 2.068 30 40 CEEB CC(C)c1ccc(/C=N\N=C2\NC(=O)CS2)cc1 4713232 QPKIVBYFORHNRH-AUWJEWJLSA-N 261.350 2.363 30 40 CEEB CC1=NNC(=O)[C@H]1[C@H](c1ccccc1Cl)C(C#N)C#N 100990649 CGIUQBUFLCZXKJ-OLZOCXBDSA-N 286.722 2.209 30 40 CEEB CC[C@H]1O[C@@]23CCCC[C@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 102930446 NQFQUTKCGQQFCB-WDZICOIVSA-N 284.319 2.121 30 40 CEEB CSc1ccc(O[C@H](C)C(=O)NC2(C#N)CC2)cc1 77002922 ATJZEEOXPMJVBA-SNVBAGLBSA-N 276.361 2.348 30 40 CEEB COc1ccc(N(CC(=O)NCCC#N)C(C)C)cc1F 58326871 CDMZQOSRRWAYEQ-UHFFFAOYSA-N 293.342 2.079 30 40 CEEB O=C1NC2(CCCCC2)C(=O)N1/N=C/c1cccs1 3579380 SBJCUDGIYLQJOQ-NTEUORMPSA-N 277.349 2.337 30 40 CEEB Cc1cccc(C(=O)N[C@H](C(=O)O[C@@H](C)C#N)C(C)C)c1 39659009 OKLFZHDCZYDULE-JSGCOSHPSA-N 288.347 2.205 30 40 CEEB Cc1cc(C)c(C#N)c(NCCSCCCO)n1 84111494 GAFDDPSALVXZGX-UHFFFAOYSA-N 265.382 2.098 30 40 CEEB C=CCO[C@H]1CCN(Cc2sc(N(C)C)nc2C)C1 97108603 UYXXSZNRUWKUOO-LBPRGKRZSA-N 281.425 2.294 30 40 CEEB COc1ccc([S@](=O)CCCC#N)cc1OC 97164056 DTPLVCSESLIQPG-KRWDZBQOSA-N 253.323 2.115 30 40 CEEB N#Cc1ccc(CSCc2nnnn2C2CC2)cc1 32772150 XKGGXSPNMIWKKT-UHFFFAOYSA-N 271.349 2.313 30 40 CEEB CC(C)OCCCN=c1[nH]c(C#N)c(Cl)s1 521398497 KIUZDLQSVHVLDW-UHFFFAOYSA-N 259.762 2.317 30 40 CEEB C=C(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC 199820151 CBROZFIYDWKBBH-JTQLQIEISA-N 257.330 2.409 30 40 CEEB O=CC1([C@@H](O)C2SCCCS2)SCCCS1 5426097 WXWPFALNLAQILY-QMMMGPOBSA-N 296.504 2.309 30 40 CEEB C/C(=N\n1nnnc1Nc1ccccc1)c1ccc(N)cc1 100037062 MIFWCGQMFWYRPO-YBFXNURJSA-N 293.334 2.271 30 40 CEEB C=CCOc1ccc(CN[C@@H](CC)CO)cc1OC 6541107 SNHWFUGLMSWQCS-ZDUSSCGKSA-N 265.353 2.121 30 40 CEEB N#Cc1cccnc1NCc1ccc(N2CCOCC2)cc1 53583242 CVEMSTGGJGXUIB-UHFFFAOYSA-N 294.358 2.402 30 40 CEEB O=C1C=C2N[C@H]3CCCC[C@H]3N=C2c2ccccc21 104346559 WXTYARJDSLUQQW-QWHCGFSZSA-N 252.317 2.470 30 40 CEEB CN(Cc1nc2ccccc2n1C)c1ccc(C#N)nc1 81002221 YNDZOBVGYQWGTA-UHFFFAOYSA-N 277.331 2.476 30 40 CEEB N#Cc1cccnc1N1CCN(Cc2ccccc2)CC1 8730464 ZYAFBNSFQAOMAM-UHFFFAOYSA-N 278.359 2.275 30 40 CEEB COc1ccccc1-n1nnnc1SCCCC#N 9386911 RPRFFYNDAFEHGW-UHFFFAOYSA-N 275.337 2.067 30 40 CEEB Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)ccn1 78470615 IVFXUZSYAGOWFI-UHFFFAOYSA-N 273.317 2.063 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)c3ccoc3)C2)cc1 130797825 SEAMMKMLHBFGRD-UHFFFAOYSA-N 268.272 2.055 30 40 CEEB CC[C@](C)(OC)C(=O)Nc1ccc(OC)cc1C#N 225791320 YYOSPZVAAZZGGB-AWEZNQCLSA-N 262.309 2.320 30 40 CEEB N#Cc1cccnc1Oc1ccc(-n2cncn2)cc1 96452883 KLLLBOAJONUFBX-UHFFFAOYSA-N 263.260 2.326 30 40 CEEB NCCOCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565671603 XCVGQANWBKQIKT-UHFFFAOYSA-N 275.139 2.133 30 40 CEEB O=[N+]([O-])c1ccc(-n2cccc2/C=N/CCCO)cc1 3155688 HCAQOBAKUUKVSH-RVDMUPIBSA-N 273.292 2.187 30 40 CEEB N#Cc1ccc(C(=O)N[C@H]2CCC23CCOCC3)cc1 575607784 JNNQFGPIERZRIB-AWEZNQCLSA-N 270.332 2.247 30 40 CEEB CCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@H]1C 97968 UKLAQRSOXHJETG-QWRGUYRKSA-N 254.293 2.079 30 40 CEEB CN1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1 300194 ZWBYFQRXQGXFRE-FRKPEAEDSA-N 289.360 2.179 30 40 CEEB COC(=O)c1cc(C2CC2)nc2c1c(C)nn2CCC#N 12396337 HCTXLMCVFPLZJS-UHFFFAOYSA-N 284.319 2.317 30 40 CEEB N#Cc1ccc(NC(=O)CNC(=O)Nc2ccccc2)cc1 25982801 GZDKIFLPQGKLBK-UHFFFAOYSA-N 294.314 2.318 30 40 CEEB C=CCC(=O)N1CC[C@@]2(CCCN(CC(C)(C)C)C2=O)C1 12762605 KDLRBKMTVBWIKV-KRWDZBQOSA-N 292.423 2.450 30 40 CEEB N#Cc1ccc(F)c(CN2CCC[C@@H](Cn3cncn3)C2)c1 69662805 GEWDOEAXGYDDJX-CQSZACIVSA-N 299.353 2.201 30 40 CEEB N/N=C1\C(=O)Nc2ccc3c(oc4ccccc43)c21 6000135 GMMBSQFFQPSQIO-UHFFFAOYSA-N 251.245 2.201 30 40 CEEB biogenic CCC[C@@H](C#N)NC(=O)CCc1cccc([N+](=O)[O-])c1 89949391 HYJXIQVIGNZGPP-LBPRGKRZSA-N 275.308 2.336 30 40 CEEB C/C(=C/c1ccc(F)cc1)C(=O)N[C@@H](C#N)[C@@H]1CCOC1 97212925 NNTQYTPUEXPMRC-RWYMCXKJSA-N 288.322 2.274 30 40 CEEB C#CCNC(=O)N[C@H](C)c1nc(C(C)(C)C)cs1 78604444 LTPLLNAPXSEXBJ-SECBINFHSA-N 265.382 2.434 30 40 CEEB C=CCOC[C@]12CCCO[C@@H]1CCN(CC=C)C2 96039718 WJFVTXIIYUAOMP-HUUCEWRRSA-N 251.370 2.246 30 40 CEEB O=S(=O)(/N=C(\O)C1CCC1)c1ccc(F)c(F)c1 48519780 IJTCLFISUKTRDP-UHFFFAOYSA-N 275.276 2.410 30 40 CEEB COC(=O)c1c(C)nn(Cc2ccccc2C#N)c1C 69557885 KJEXVUODLWWTIY-UHFFFAOYSA-N 269.304 2.207 30 40 CEEB CCc1ccc(OC/C(O)=N/c2nc3ncccn3n2)cc1 71795803 ARJMKCGLBNHKJR-UHFFFAOYSA-N 297.318 2.354 30 40 CEEB Cc1ccn(Cc2nnc(-c3cccs3)o2)c(=O)c1C#N 97114961 ISRDSGZIQWAJLI-UHFFFAOYSA-N 298.327 2.188 30 40 CEEB CC(C)(C)/N=C(/N)SCc1ccc(C(N)=O)cc1 11166676 FFPGHHHSWQRZBR-UHFFFAOYSA-N 265.382 2.132 30 40 CEEB CC[C@H](C#N)NC(=O)c1cccc(CN2CCCC2)c1 69568076 TZLXWBQYQWLGNN-OAHLLOKOSA-N 271.364 2.314 30 40 CEEB COc1ccc(N2CCN(/C(=N/C#N)SC)CC2)cc1 100920186 PHCRMQWRCQBCFU-PEZBUJJGSA-N 290.392 2.017 30 40 CEEB C=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(C(C)C)CN2 20549671 IONRIZOPUGCXNC-UHFFFAOYSA-N 280.397 2.075 30 40 CEEB N#CCSCC(=O)N1CCC[C@H]2CCCC[C@@H]21 41774762 JTPGUOTZOQOYPA-NEPJUHHUSA-N 252.383 2.424 30 40 CEEB CC(=O)C1=C(C)N[C@H](S)[C@@H](C#N)[C@H]1c1cccnc1 105296743 KFNDLAVULSACJJ-IACUBPJLSA-N 273.361 2.027 30 40 CEEB CC/C(O)=C1/C(=O)c2cc(OC)ccc2C[C@H]1C(=O)OC 104250665 HBYQXTDOBWLDPJ-HUTFPVNGSA-N 290.315 2.445 30 40 CEEB Cc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)on1 22250777 SDKGIKLJNLSFTD-UHFFFAOYSA-N 296.374 2.173 30 40 CEEB CC(C)/N=C1\NN=C(c2cccc([N+](=O)[O-])c2)CS1 7889339 XKJWOINQTPERCO-UHFFFAOYSA-N 278.337 2.400 30 40 CEEB CCCc1ncc(/C(O)=N/S(=O)(=O)CC2CC2)s1 96442110 LCOHWVMZJOLYBN-UHFFFAOYSA-N 288.394 2.140 30 40 CEEB C#CC[C@H](C)OC(=O)[C@@H]1CCCN(c2ccccn2)C1 95444294 MQFZXMJHZWJEBV-UONOGXRCSA-N 272.348 2.253 30 40 CEEB Cn1ccnc1C(=O)[C@@H](C#N)C(=O)c1ccc(Cl)s1 119508736 HCIYLBWKYCARHA-ZETCQYMHSA-N 293.735 2.340 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)Cc1noc2ccccc12 42296696 SDSUBYPVYHBFTD-NSHDSACASA-N 271.320 2.378 30 40 CEEB CC(=O)N1CCC(=NOC(=O)c2ccccc2C)CC1 408607353 LEVXQJVECBCLBP-UHFFFAOYSA-N 274.320 2.150 30 40 CEEB C#CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1 42362524 YPMNWCGNIPBWCE-UHFFFAOYSA-N 254.289 2.279 30 40 CEEB C=CCO[C@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CCN2C1 96082313 OLSPEKQPLJRUEA-SJORKVTESA-N 290.382 2.287 30 40 CEEB C=CCO[C@H]1CN(Cc2cccc(C)n2)[C@@H]2CCCO[C@H]12 96187035 FMANAYBBOQNULC-IKGGRYGDSA-N 288.391 2.324 30 40 CEEB Cc1cccc(/C=N\Nc2cn[nH]c(=O)c2Cl)c1 95663267 VPBQAVYHPKINEF-NSIKDUERSA-N 262.700 2.178 30 40 CEEB O=C1CCCc2cc(C(=O)C[n+]3ccccc3)ccc2N1 41181962 QNDUZSZJCLELHU-UHFFFAOYSA-O 281.335 2.132 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@H](C(=O)CC#N)[C@@H](F)C1 310008288 IXZSKCXKNUIARA-UWVGGRQHSA-N 270.304 2.064 30 40 CEEB COc1ccc(Cl)cc1/C=C\C=N\C(C)(CO)CO 5030968 QWIQZVGVTYWTKX-KQGZKAMOSA-N 283.755 2.176 30 40 CEEB C=C(C)CS(=O)(=O)[C@H](C)C(=O)Nc1ccc(C)cc1 40543096 CXWGIFNYPHWRGT-GFCCVEGCSA-N 281.377 2.313 30 40 CEEB N#Cc1cccc(C(=O)NCCc2ccc3c(c2)OCO3)c1 21937221 OCCXBRBQEGJROT-UHFFFAOYSA-N 294.310 2.259 30 40 CEEB COc1ccc2c(ccn2C/C(O)=N/c2ncn[nH]2)c1 47087846 UWHSIFDNOHKJHD-UHFFFAOYSA-N 271.280 2.056 30 40 CEEB COc1cccc(C(=O)Nc2cc(C)nn2CCC#N)c1 54537734 GGFMQUVPMDZJTM-UHFFFAOYSA-N 284.319 2.366 30 40 CEEB COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100731306 KQFMSEDFMUSEJD-VBQJREDUSA-N 298.447 2.467 30 40 CEEB CC(=O)/C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C(/C)O 100988213 UKTZZMSJPSKCHM-IZZDOVSWSA-N 294.219 2.107 30 40 CEEB Cc1ccccc1OCc1nc(C#N)c(N2CCOCC2)o1 4268501 XSGBINBPRVHCCC-UHFFFAOYSA-N 299.330 2.270 30 40 CEEB CC(C)C[C@@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1 14144013 OHPWJGBFCXAVPF-CQSZACIVSA-N 297.362 2.053 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 6880615 VDUIGXYBIKLKOR-NXEZZACHSA-N 276.317 2.225 30 40 CEEB Cc1cc(F)ccc1NCC(=O)NC1(C#N)CCCC1 15328191 RDVDVXGMEGOESJ-UHFFFAOYSA-N 275.327 2.499 30 40 CEEB C#CCNC(=O)N1CCC(c2nc3ccccc3o2)CC1 9912903 NQLOLMZOOPVMGU-UHFFFAOYSA-N 283.331 2.350 30 40 CEEB C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@H]3CC(C)(C)C[C@@]132 35457857 VDWJABPVVAYLBS-CCUNJIBTSA-N 262.305 2.163 30 40 CEEB biogenic,in-vitro Cc1ccc(S(=O)(=O)OCC2CCN(C)CC2)cc1 79436973 KGIUQTPMUVORCS-UHFFFAOYSA-N 283.393 2.042 30 40 CEEB CCOC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218247078 UWTNYAZMCDDIGG-SOUVJXGZSA-N 293.388 2.052 30 40 CEEB C[C@H](Cn1cccn1)/N=C(/O)CCC1CCOCC1 329624093 OAZCDDCIRCRJQP-GFCCVEGCSA-N 265.357 2.435 30 40 CEEB COC(=O)C(=O)/C=C/c1ccccc1Br 85436267 MHVHIECZNOYHON-VOTSOKGWSA-N 269.094 2.204 30 40 CEEB O=S(=O)(/N=C/c1ccccc1O)c1cccs1 96901150 SZFYKLJMOLVNCV-XYOKQWHBSA-N 267.331 2.262 30 40 CEEB COc1ccc(N=c2cc[nH]cc2C#N)c(OC)c1 399721496 IOAPJANMZXCOTL-UHFFFAOYSA-N 255.277 2.136 30 40 CEEB N#CCN1CCN(Cc2cc(Cl)ccc2F)CC1 92936393 ZUYLHFCTXWIUMF-UHFFFAOYSA-N 267.735 2.120 30 40 CEEB CC/N=C(\NCC)NCc1ccc(OC(F)F)cc1 195522155 ZDYODJDLIOQUAV-UHFFFAOYSA-N 271.311 2.363 30 40 CEEB C=CCn1c(CNC(=O)c2ccc(C)cc2)n[nH]c1=S 5968212 AJNHKGFWMUCYDO-UHFFFAOYSA-N 288.376 2.365 30 40 CEEB C=CCNC(=O)c1ccc(-c2scnc2C)nc1 205691436 ZWBLAXKAXJYWCF-UHFFFAOYSA-N 259.334 2.429 30 40 CEEB C=CCn1c(S[C@H]2C[C@H](C)OC2=O)nnc1C1CC1 40462935 GSAYHUSONNIXJA-WPRPVWTQSA-N 279.365 2.138 30 40 CEEB C=CCN(CC=C)C(=O)CCNC(=O)Nc1ccccc1 40459476 INYVLIHUAKPSAW-UHFFFAOYSA-N 287.363 2.399 30 40 CEEB C=C(Br)Cn1c(=O)[nH]c2ccccc21 1447035 PETPORDVLUABTC-UHFFFAOYSA-N 253.099 2.238 30 40 CEEB CC1=CC(C#N)(C#N)C(C#N)(C#N)[C@H](c2ccccc2)N1 509425 FEGNGDZLEHJWID-AWEZNQCLSA-N 273.299 2.302 30 40 CEEB CN(CCC#N)C(=O)CSc1ccc(F)cc1 34651309 UOXFRBSIBUJYHE-UHFFFAOYSA-N 252.314 2.290 30 40 CEEB CCN(CCC#N)C(=O)NCc1ccc(OC)c(OC)c1 58166862 VDBFCENNHLYYJH-UHFFFAOYSA-N 291.351 2.149 30 40 CEEB CC(C)N(CCC#N)C(=O)[C@H](C)Oc1ccccc1C#N 69563887 JCEDOMZPLVKALI-ZDUSSCGKSA-N 285.347 2.476 30 40 CEEB C=CCOc1c(CNn2cn[nH]c2=S)cccc1OC 6674397 NHJCZZWENDYDEP-UHFFFAOYSA-N 292.364 2.258 30 40 CEEB CC(C)CCC1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 408562874 GCAPUAYFKVYCLH-LLVKDONJSA-N 291.273 2.175 30 40 CEEB N#Cc1ncn(CN2CCC(Cc3ccccc3)CC2)n1 97134799 RTLYWJVBRHJJGU-UHFFFAOYSA-N 281.363 2.062 30 40 CEEB N#Cc1cc(NS(=O)(=O)C[C@@H]2CCCCO2)ccc1F 76937293 GINXWATUEINDLW-LBPRGKRZSA-N 298.339 2.008 30 40 CEEB CC(C)/N=c1\ccccn1C(=O)COc1ccccc1C#N 40047470 GRZYKYIDJXIITG-KNTRCKAVSA-N 295.342 2.388 30 40 CEEB COCCn1c(C#N)cc(N)c1Cc1ccccc1 225853668 URJTUSKSHALUEE-UHFFFAOYSA-N 255.321 2.179 30 40 CEEB C#CCOCC1CCN(C(=O)NCc2ccccc2)CC1 49028902 UMZQDYZHVOGAQD-UHFFFAOYSA-N 286.375 2.258 30 40 CEEB C=CCO[C@@H]1CO[C@@]2(CCCN(CC3CC3)C2)C1 96048227 SWZUIJKGMWHZFO-GJZGRUSLSA-N 251.370 2.223 30 40 CEEB N#Cc1ccc(OCCCOc2nnc3ccccn23)cc1 69816289 VDWMYFOWYZWMRR-UHFFFAOYSA-N 294.314 2.449 30 40 CEEB CO[C@@H](O)/C(C#N)=N/Nc1ccc(Cl)c(Cl)c1 5660932 SRMNZXMIWZKXFJ-KXUVPBGPSA-N 274.107 2.250 30 40 CEEB N#Cc1ccccc1-c1ccc(/C=N\n2cnnc2)o1 14137841 YIRPQYWPZCSFOJ-LSCVHKIXSA-N 263.260 2.292 30 40 CEEB C=CCCC(=O)Nc1cnn(C[C@@H]2CCCCO2)c1 390827167 FHKRPPFRGPOMMQ-ZDUSSCGKSA-N 263.341 2.357 30 40 CEEB CCOC(=O)[C@@H](C#N)[C@@H](C#N)c1ccc(OC)c(OC)c1 1706085 MABKLJOAFUUOFK-RYUDHWBXSA-N 288.303 2.014 30 40 CEEB CCCOc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1 3068289 QNWKHFGFMOEAMD-UHFFFAOYSA-N 278.372 2.135 30 40 CEEB CC(=O)[C@H](C)Sc1sc2c(O)cc(=O)[nH]c2c1C#N 4945416 PFZMROKZLLEIFV-LURJTMIESA-N 294.357 2.236 30 40 CEEB C#CC(CC)(CC)NC(=O)c1cnn(-c2ccccc2)n1 32674960 FKEKDQHDGIAIHV-UHFFFAOYSA-N 282.347 2.189 30 40 CEEB C=CCN(Cc1cccc(C#N)c1)C(=O)NC[C@H]1CCCO1 65608537 UTWVZNQXIRSSNY-MRXNPFEDSA-N 299.374 2.435 30 40 CEEB C=C(C)Cn1c2c(c(=O)[nH]c1=S)CN(CCC)CN2 19874654 RTFSTENEQBUMTL-UHFFFAOYSA-N 280.397 2.077 30 40 CEEB C#CCNC(=O)C1CCN(c2nc3ccccc3s2)CC1 34791695 JATMTTDCMRSGEO-UHFFFAOYSA-N 299.399 2.262 30 40 CEEB N#Cc1ncn(CCCOc2ccc(Cl)cc2)n1 44894813 BDJOREIIPLRTEO-UHFFFAOYSA-N 262.700 2.272 30 40 CEEB CN(C)/C=C/C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 47818632 ZECPNQQJOWOBCY-ZKQHCESOSA-N 282.384 2.420 30 40 CEEB Cn1nc(Cc2ccc(Br)cc2)c(C#N)c1N 225829257 MIKLJTSEXPJBPM-UHFFFAOYSA-N 291.152 2.227 30 40 CEEB CC[C@H](/C(=N/O)c1cccc(Cl)c1)S(C)(=O)=O 96524554 RBAIAKKLVCHWIP-IMTQZCPYSA-N 275.757 2.342 30 40 CEEB C[C@@H]1CCCC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 253664555 AVIRMQMUBGNCKS-SNVBAGLBSA-N 290.315 2.495 30 40 CEEB biogenic,in-vitro CSCC[C@H](N)B1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 265540970 YADRSOWPRCNEMY-JNLQPACOSA-N 283.246 2.334 30 40 CEEB CCOC(=O)C(Br)=NNc1ccccc1 299888834 ZGHYJLGEHMXZIP-UHFFFAOYSA-N 271.114 2.370 30 40 CEEB C#C[C@@H](NC(=O)Nc1cc(C(N)=O)ccc1C)C(C)(C)C 585141604 VXACZGWGFFJXRK-CYBMUJFWSA-N 287.363 2.263 30 40 CEEB C=CCNC(=O)CNC(C)(C)c1ccc(Cl)cc1 69892568 GSRUMHQOCOLPIF-UHFFFAOYSA-N 266.772 2.467 30 40 CEEB CC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1Cl 306485381 NJCVDGNATXYRTB-UHFFFAOYSA-N 281.548 2.237 30 40 CEEB CO/N=C\C(/C=N/OC)=C(O)c1ccc(F)cc1 20219294 UGLFICBUSXJKBT-KSLLTTGCSA-N 252.245 2.359 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(C)cc2)C(=O)O1 102500645 ZSJDOBVCASTQRL-MVGZEHJDSA-N 270.284 2.223 30 40 CEEB N#C[C@H](C(=O)Cc1ccccc1F)C(=O)Nc1ccccn1 104055958 QNVSQWYSWVGFQQ-GFCCVEGCSA-N 297.289 2.111 30 40 CEEB CCCCCCCCNC(=S)N1CCN(C)CC1 100339518 MJRWEAUNTQOLAG-UHFFFAOYSA-N 271.474 2.469 30 40 CEEB CCSc1nnc(N(CCC#N)CCC#N)s1 2205365 DXVYRHGJEALQAD-UHFFFAOYSA-N 267.383 2.284 30 40 CEEB CCN(C1CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 58561336 UPJQPNWKUZQGID-UHFFFAOYSA-N 284.768 2.385 30 40 CEEB CN1C(=S)S[C@@H](/[N+]([O-])=C/c2cccnc2)C1(C)C 4083079 IVMPIBQSDDBCFQ-IIBSKXHVSA-N 281.406 2.079 30 40 CEEB CC[C@H](C#N)NC(=O)CCCOCCc1ccccc1 69485542 UWUCYKNMGIMWPM-OAHLLOKOSA-N 274.364 2.444 30 40 CEEB Cn1cc([C@@H]2CCCN2c2ccc(C#N)cn2)cn1 69972101 SBMFUVPYLAYWTR-ZDUSSCGKSA-N 253.309 2.028 30 40 CEEB CC(C)(O)CSCCNc1nc2ccccn2c1C#N 96007403 XAHVAMBTTUSRMF-UHFFFAOYSA-N 290.392 2.122 30 40 CEEB N/C(=N\CCCCN1CCCC1)NC1CCCCC1 71847236 UWWWTJNFTPOQIW-UHFFFAOYSA-N 266.433 2.099 30 40 CEEB CC(=O)/C(=C1\CCCN1)S(=O)(=O)c1ccc(C)cc1F 67340862 QLTSOCGZELHZKL-OWBHPGMISA-N 297.351 2.092 30 40 CEEB CCO[C@@H](C)OCC#Cc1cc(OC)cc(OC)c1 95631974 HPCCJIIYMUZQNO-GFCCVEGCSA-N 264.321 2.454 30 40 CEEB Cc1nscc1C(=O)N[C@](C)(C#N)CCOC(C)C 96501708 LJFAMMFEKFTWDW-ZDUSSCGKSA-N 281.381 2.279 30 40 CEEB C[C@@](CO)(Nc1ccc([N+](=O)[O-])cc1C#N)C1CC1 84640210 CCPOFAZGSWXHRR-ZDUSSCGKSA-N 261.281 2.039 30 40 CEEB CC1(C)OB(c2cncn2Cc2ccccc2)OC1(C)C 169996777 YQLCKBKZLSTLLP-UHFFFAOYSA-N 284.168 2.231 30 40 CEEB COC(=O)[C@@]12CCc3cc(OC)ccc3C1=CC(=O)C2 1560268 VMPSZQWRHSUGEL-MRXNPFEDSA-N 272.300 2.157 30 40 CEEB N#Cc1cc2cc(Br)ccc2oc1=O 265421 YZLPNNZWVUIODB-UHFFFAOYSA-N 250.051 2.427 30 40 CEEB C#CCOc1ccc(Cl)cc1C(=S)N1CCOCC1 6157389 IKHBXAWNLGRKNT-UHFFFAOYSA-N 295.791 2.360 30 40 CEEB CCOC(=O)c1c(C)oc2cc(/C=N/N)c(OC)cc12 11865145 LBRMOTYATKIZRF-FRKPEAEDSA-N 276.292 2.219 30 40 CEEB C[C@@H](NC(=O)CSCC#N)c1ccc(F)c(F)c1 32697344 RFBKMNQLNZLMCJ-MRVPVSSYSA-N 270.304 2.399 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(OC)c(C)c2)C1=O 479390 QSKKQTZNTWSUMU-FMIVXFBMSA-N 272.304 2.082 30 40 CEEB COC(=O)c1sc(NC(=O)C(F)(F)F)c(C#N)c1C 483781 FHBZJDTZNKTBJM-UHFFFAOYSA-N 292.238 2.216 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc2c(c1)CCO2 60472097 KDSXTFHQBJGAMB-UHFFFAOYSA-N 281.377 2.208 30 40 CEEB COc1cccc(N/C=C2/C(=O)C=C(C)OC2=O)c1 102026515 PXSLYOUAMRVTAB-WQLSENKSSA-N 259.261 2.021 30 40 CEEB CON(C)C(=O)c1ccc(COc2ccccc2C#N)o1 48178637 LOACJACIHBGEJK-UHFFFAOYSA-N 286.287 2.364 30 40 CEEB CCCCCCCCCn1cc(C#N)c(=O)[nH]c1=O 2178875 ICTQOFGNRASHRZ-UHFFFAOYSA-N 263.341 2.159 30 40 CEEB C[C@@H]1CCCCN1CC(=O)Nc1ccccc1C#N 3538781 XGWCIFGYABXVRS-GFCCVEGCSA-N 257.337 2.371 30 40 CEEB C#Cc1cccc(N(CC)C(=O)c2ccc(=O)[nH]c2)c1 69737773 JVPGVDFLMRTKQS-UHFFFAOYSA-N 266.300 2.023 30 40 CEEB N#CC1(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)CCCC1 72282746 QRRVTRCOAPQBLB-GFCCVEGCSA-N 272.352 2.200 30 40 CEEB CCOC(=O)c1sc2sc(C#N)c(N)c2c1N 3850673 IMTRPRVGIABPNK-UHFFFAOYSA-N 267.335 2.176 30 40 CEEB biogenic Cc1nnc(N/C(=N/O)c2cccc([N+](=O)[O-])c2)s1 95116109 NGFBESSIBMONIZ-UHFFFAOYSA-N 279.281 2.003 30 40 CEEB CCOC(=O)c1ccc(N(/C=C/C(C)=O)C(C)=O)cc1 2022431 VJFSYQHPGAKQEC-MDZDMXLPSA-N 275.304 2.319 30 40 CEEB C[C@@H]1CCc2c(sc(NC(=O)c3nc[nH]n3)c2C#N)C1 4838505 GSBPFFXMFIZUNB-SSDOTTSWSA-N 287.348 2.115 30 40 CEEB CC(=O)[C@@H]1O[C@@H]1P(=O)(OC(C)C)OC(C)C 196325230 XNSASXFQYQSLRP-VHSXEESVSA-N 250.231 2.343 30 40 CEEB Cc1nn(C)c(C)c1NC(=O)c1ccc(C#N)cc1 8118003 KMOCKKSWRZVUFV-UHFFFAOYSA-N 254.293 2.161 30 40 CEEB N#Cc1ccc(CSc2nnc(N)n2C2CC2)c(F)c1 31852543 JLHDDPKSQSAGPV-UHFFFAOYSA-N 289.339 2.498 30 40 CEEB NN=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 3137979 VZLIAUMILWKJOL-UHFFFAOYSA-N 284.231 2.195 30 40 CEEB C=CCNC(=S)NCCc1ccc(OC)c(C)c1 26807511 OMJGWUBEPGPGJH-UHFFFAOYSA-N 264.394 2.196 30 40 CEEB C[C@H](NCC(=O)NCCC#N)c1ccccc1Cl 27354002 YTJIPCASJYVOKY-JTQLQIEISA-N 265.744 2.020 30 40 CEEB C=CCn1nnnc1SCC(=O)c1ccc(Cl)cc1 28047787 GFQCBDPAOBUVHG-UHFFFAOYSA-N 294.767 2.488 30 40 CEEB N#Cc1cccnc1NCc1cccnc1-n1cccn1 36394473 XPGFIBBGQCAGSV-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccnc1 18179748 LXEDDQHEEQDUIL-AWEZNQCLSA-N 295.346 2.331 30 40 CEEB CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1 3438133 FTBHZVRXOMIYDR-UHFFFAOYSA-N 272.329 2.383 30 40 CEEB N#Cc1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1 3603874 JCZOCXUPIBTQTA-OAHLLOKOSA-N 280.283 2.337 30 40 CEEB C#CCn1c([C@H]2CCCN2C(C)=O)nc2ccccc21 14857537 GMOQXDVESJWWPO-OAHLLOKOSA-N 267.332 2.353 30 40 CEEB C#CCNC(=O)N(Cc1cc(OC)ccc1OC)C1CC1 67357030 RWKFYLRGZWWVOM-UHFFFAOYSA-N 288.347 2.011 30 40 CEEB CC(C)(C#N)C(=O)NCCOc1ccc2ccccc2n1 84139806 KPSRBNQYEZRSJY-UHFFFAOYSA-N 283.331 2.280 30 40 CEEB C#C[C@H](OC(=O)c1ccc(N2CCCC2)nc1)C1CC1 97098230 MTAVUMWFOUNMOW-AWEZNQCLSA-N 270.332 2.250 30 40 CEEB CCN(C[C@H](C)C#N)c1ccc([N+](=O)[O-])cc1C#N 42450043 LMEQWRMZTUWKQV-SNVBAGLBSA-N 258.281 2.452 30 40 CEEB C=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@]1(C(=O)OC)C2 85398760 WETLIIOMITYDOM-KBPBESRZSA-N 252.310 2.085 30 40 CEEB C=CCNC(=O)[C@@]1(C)CC(c2ccc(F)cc2)=NO1 226749394 DFWFBQMOVHALFB-CQSZACIVSA-N 262.284 2.011 30 40 CEEB CN(CCC#N)C(=O)CN1CCC[C@@H]1c1cccs1 53096073 MEKDZSZZFZDSLD-GFCCVEGCSA-N 277.393 2.257 30 40 CEEB CC(C)(C#N)C(=O)NC[C@@](C)(O)c1ccccc1Cl 97378986 PXCRWZZKAVDOJW-CQSZACIVSA-N 280.755 2.213 30 40 CEEB C[Si](C)(C)C#CC=Nn1nnnc1-c1ccccc1 245240392 PTZXQDLSGRGXPI-UHFFFAOYSA-N 269.384 2.055 30 40 CEEB COC[C@H](C)N/C(=N/C1CC1)NCc1ccccc1F 73574830 HERORKCZXSKCJX-NSHDSACASA-N 279.359 2.058 30 40 CEEB CC(=O)c1sc(N/N=C\c2cccnc2)nc1C 31853501 OGJGYMHHFPELSX-AUWJEWJLSA-N 260.322 2.495 30 40 CEEB Cc1cc(C)c(C(=O)/C=C(/O)C(F)(F)F)c(=O)[nH]1 100190055 BXJIWONFJIRQCS-XBXARRHUSA-N 261.199 2.179 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1F)n1ncnc1N2 132903 IMKWTPUGQJZMJD-CQSZACIVSA-N 284.294 2.439 30 40 CEEB C=CCOc1nc(NC(C)C)nc(NC(C)C)n1 2481312 KKNHBULVTCONBU-UHFFFAOYSA-N 251.334 2.077 30 40 CEEB Cc1nc(-c2ccsc2)ccc1C(=O)NCC#N 69484098 UMVAIXSCVWXSNL-UHFFFAOYSA-N 257.318 2.372 30 40 CEEB N#Cc1ccc(C(=O)NC(=S)NC2CCCCC2)cc1 2649089 NMHOMASTMZBEEL-UHFFFAOYSA-N 287.388 2.495 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc3[nH]ccc3c2)CC1 71903750 IVDLBCSTEIXXOK-UHFFFAOYSA-N 281.359 2.452 30 40 CEEB CSC(/N=C\N(C)C)=N\N=C/c1ccc(N(C)C)cc1 104244989 LULOPAIKRWPJLJ-DXBSASHUSA-N 291.424 2.395 30 40 CEEB C[C@H]1CCC[C@@H](C)N1C(=O)CO/N=C(\N)C1CCCC1 60741874 USXYXGXGEKHZSS-TXEJJXNPSA-N 281.400 2.255 30 40 CEEB CSC(/N=C\N(C)C)=N\N=C/c1ccc2c(c1)OCO2 104245014 MZZDNCNLUGOOQP-FIQLKCNTSA-N 292.364 2.058 30 40 CEEB C[C@@H]1[C@H]2CC3C[C@@H]4C[C@@H](C3)CC2(C4)OS1(=O)=O 100477910 XRDLIOJNINEUQK-IBRKHYIRSA-N 256.367 2.320 30 40 CEEB C[C@@H](CC#N)N(C)S(=O)(=O)C[C@H](C)c1ccccc1 107154954 FNZDMNLMTLLCCZ-STQMWFEESA-N 280.393 2.354 30 40 CEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)on1 10562613 CBDAXRSRLHIORG-SNVBAGLBSA-N 271.276 2.261 30 40 CEEB C#CCNC(=O)CCc1ccc(Br)cc1F 49471783 DXYZMUSBTJDSAI-UHFFFAOYSA-N 284.128 2.270 30 40 CEEB COc1ccccc1OCc1nc(C#N)c(N(C)C)o1 4268580 SZRSKXRZCYPQOR-UHFFFAOYSA-N 273.292 2.200 30 40 CEEB CC(C)(C)c1ccc(NC(=O)Cn2cnc(C#N)n2)cc1 14142980 KCNYSZZMTNPGLO-UHFFFAOYSA-N 283.335 2.086 30 40 CEEB Cc1ccc2c(c1)[C@@](O)(CC(=O)/C=C/c1ccco1)C(=O)N2 4544850 XGUDMDREGQPWCP-RTRPANQVSA-N 297.310 2.400 30 40 CEEB Cc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)n(C)n1 6527837 UFJWVVYIXGSKQU-SNAWJCMRSA-N 270.288 2.353 30 40 CEEB COC(=O)c1sc2ncccc2c1/N=C/N(C)C 9482420 ZOFOXNDZXFDYFZ-VGOFMYFVSA-N 263.322 2.304 30 40 CEEB C/N=C(/NCCOc1ccccc1)NC1CCCC1 72271938 QWMXVLSSZMWUKT-UHFFFAOYSA-N 261.369 2.173 30 40 CEEB C[C@H](O)C[C@@H](C)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944324 DORVVRWWXDTEDQ-ZJUUUORDSA-N 263.297 2.285 30 40 CEEB C#C[C@@H](COC)NC(=O)Cc1c[nH]c2cccc(Cl)c12 521394269 JNDFBKBCIVQYQB-NSHDSACASA-N 290.750 2.128 30 40 CEEB Cc1nc(/C=C2/SCCN2C(=O)CC#N)cs1 225260232 WFUYWBQOIWXIMJ-IZZDOVSWSA-N 265.363 2.239 30 40 CEEB NC(=O)c1n[nH]c2ccc(/N=C/c3ccccc3O)cc12 89574619 SWYLOXZCQHMUOO-CAOOACKPSA-N 280.287 2.118 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)Nc1cnn(-c2ccccn2)c1 97227523 XWRSLDRSCPHHJY-NSHDSACASA-N 284.323 2.033 30 40 CEEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(F)cc1 253577797 XMQYNGIQTXOMLA-NIENAANYSA-N 298.317 2.357 30 40 CEEB C[C@H]1CC[C@H](/C(O)=N/c2nc(C3CCC3)n[nH]2)O1 97136362 MASYHHNOQXWSEZ-IONNQARKSA-N 250.302 2.228 30 40 CEEB COCCOCCCNc1cc(C)nc(C)c1C#N 95967018 ZLCYVCIHOLGOBW-UHFFFAOYSA-N 263.341 2.035 30 40 CEEB CO/N=C1\C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 5822595 CUWNZTWJLCDXCB-OLBUQCSJSA-N 278.255 2.222 30 40 CEEB Cc1nnc(C)n1/N=C/c1cc([N+](=O)[O-])ccc1Cl 5943316 ILBSVLFYDGSOTF-AWNIVKPZSA-N 279.687 2.339 30 40 CEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/Nc1ccccc1 16488152 FLCCIMVPZLAFPI-UHFFFAOYSA-N 282.259 2.363 30 40 CEEB C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1cc(C)oc1C 7891312 UWHAMYAWZXRPFR-CXUHLZMHSA-N 260.297 2.124 30 40 CEEB CC(C)(C)NC(=O)[C@H]1CCN(Cc2cccc(C#N)c2)C1 1889085214 FQZPQXAZEZXCSX-HNNXBMFYSA-N 285.391 2.295 30 40 CEEB CC(=O)N[C@H](C(=O)Nc1ccc(Cl)c(C#N)c1)C(C)C 32859882 NFXYFGWCUZZEPE-ZDUSSCGKSA-N 293.754 2.311 30 40 CEEB CC[C@@H]1CO[C@@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1 1565550919 IAIFUTCBPULLFI-BBRMVZONSA-N 276.380 2.488 30 40 CEEB CCOc1ccc(C(=O)/C=C(\O)C(=O)O)c(OCC)c1 106679490 DMZDWNXJSQLPGJ-WQLSENKSSA-N 280.276 2.193 30 40 CEEB CN1C(=O)/C(=N/c2ccccc2O)c2ccccc21 59947624 VCJDMKBCNOEQMG-JQIJEIRASA-N 252.273 2.489 30 40 CEEB N#CCN(CC#N)C(=O)c1cc(Cl)ccc1Cl 60713 DMGALOMDHGFGGX-UHFFFAOYSA-N 268.103 2.483 30 40 CEEB N#Cc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 362471 RYHUORPKHMAJKR-UHFFFAOYSA-N 293.238 2.267 30 40 CEEB CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[N+](C)(C)C 4834235 XXQURODNNRBKEW-YWPYICTPSA-O 253.410 2.024 30 40 CEEB COc1ccc(-n2cc(C#N)c(N)c2C(C)=O)cc1 6857160 ZKEHYNBGBKVCJI-UHFFFAOYSA-N 255.277 2.142 30 40 CEEB O=C(OC/C(=N\O)c1ccccc1)c1ccccn1 102519840 PDFJJGIUSNASKM-DTQAZKPQSA-N 256.261 2.117 30 40 CEEB CC(C)OCCOCc1ccc(OC[C@@H]2CO2)cc1 22063124 RTXODTOQINKROX-OAHLLOKOSA-N 266.337 2.406 30 40 CEEB in-vitro C/N=C(\NC[C@@H](C)COc1ccccc1OC)NC1CC1 179146389 WIUZMXKCUNBQJC-GFCCVEGCSA-N 291.395 2.038 30 40 CEEB O=C1Nc2ccccc2[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cn1 4820258 POBQJVGRLWVHSI-AXLKIAQESA-N 297.274 2.123 30 40 CEEB N#Cc1cccc(CN2CCC[C@@H]2Cn2cccn2)c1 71875454 QODMQIGEZMRFSF-MRXNPFEDSA-N 266.348 2.419 30 40 CEEB CC(C)OC[C@@H](O)CSc1cccc(C#N)c1 95441036 XSNHZXDATDNHHY-GFCCVEGCSA-N 251.351 2.436 30 40 CEEB CSc1nc(N)c(C#N)c(COc2ccc(F)cc2)n1 223688139 NXACCSXHGNHRCZ-UHFFFAOYSA-N 290.323 2.370 30 40 CEEB CC[C@H](/C(=N/O)c1ccc(Cl)cc1)S(C)(=O)=O 96524562 LXBHQFPPOCIZTH-IMTQZCPYSA-N 275.757 2.342 30 40 CEEB C=CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 1889197017 XAHLZLFQYPDBLK-UHFFFAOYSA-N 269.279 2.488 30 40 CEEB CCN(CC)C(=O)CSc1nc(C)ccc1C#N 4451140 JXGADOGHDKXHEI-UHFFFAOYSA-N 263.366 2.222 30 40 CEEB CCc1nn2c(N)c(C#N)cnc2c1-c1cccs1 9287628 IUKQJJYMEBTDRA-UHFFFAOYSA-N 269.333 2.474 30 40 CEEB CNC(=O)[C@H]1CCC[C@@]12CCN(Cc1ccc(C#N)cc1)C2 108532108 ZJEHUXZSHPGIBN-AEFFLSMTSA-N 297.402 2.296 30 40 CEEB Cc1nc(C)n(C[C@@H]2CCCN(c3ccc(C#N)cn3)C2)n1 69698011 JVHPNQCJLPSTJG-OAHLLOKOSA-N 296.378 2.078 30 40 CEEB Cc1ccc(NCc2ccc(C#N)cc2)cc1-n1cnnn1 25743134 COBHULVRJORTGM-UHFFFAOYSA-N 290.330 2.455 30 40 CEEB C=CCn1nnnc1SCc1cc(F)ccc1OC 64654513 KMVYFPDYYFADOW-UHFFFAOYSA-N 280.328 2.299 30 40 CEEB C#CCOC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1 69844445 CHQSPPWJZFTHHY-UHFFFAOYSA-N 295.294 2.368 30 40 CEEB C=C[C@@H](C)NC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1 97237067 XFGQVLBPTYMBHJ-GFCCVEGCSA-N 295.404 2.102 30 40 CEEB C#CCN(CC#CC)C(=O)c1cc(F)c(F)c(F)c1 75147824 UDDXIOWFSKOQNR-UHFFFAOYSA-N 265.234 2.203 30 40 CEEB Cc1cccc(/C=N\NS(=O)(=O)c2ccccc2)c1 33314718 WBBGOGRPYGLPBM-PTNGSMBKSA-N 274.345 2.307 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C\c2ccsc2)cc1 31740731 GSCHFNZWOSJRQM-JYRVWZFOSA-N 280.374 2.369 30 40 CEEB CC[C@H](CC#N)NC(=O)C[C@H](C)c1c(C)n[nH]c1C 132338846 KNAQFTNKNCKNPQ-JOYOIKCWSA-N 262.357 2.329 30 40 CEEB CN(CCCOCc1ccccc1)c1cnc(C#N)cn1 225580372 PPSSNTHCRZKCPL-UHFFFAOYSA-N 282.347 2.391 30 40 CEEB CC(C)=CC(=O)C[C@H](C)[C@@H]1C=C[C@](C)(O)[C@@H](O)C1 13482181 QJOWFYQIUZMPRY-NEBZKDRISA-N 252.354 2.236 30 40 CEEB endogenous,in-man Fc1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1 16545953 HDBZYDYSLQBLLA-CPNJWEJPSA-N 284.338 2.377 30 40 CEEB CC1=NNC(=O)[C@@H]1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N 100548411 FTHLGEWJETWHOJ-STQMWFEESA-N 286.722 2.209 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc3oc(C)nc3c2)CC1 50026616 QEYOUNAHTGZZDC-UHFFFAOYSA-N 297.358 2.420 30 40 CEEB N#CCn1nnc(C(=O)c2ccco2)c1-c1ccccc1 38037 PSSNQAXOJLCUJE-UHFFFAOYSA-N 278.271 2.293 30 40 CEEB N#CCCn1c(=O)oc2cc(Br)ccc21 2055882 SBAQIQQEAXTVMH-UHFFFAOYSA-N 267.082 2.271 30 40 CEEB N=C(N)N/N=C/c1cccc(OCc2ccc(F)cc2)c1 41224002 FVNKXSDXWNVWLG-DJKKODMXSA-N 286.310 2.222 30 40 CEEB C=C(C)COC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@H]1C(=O)OCC(=C)C 102856685 NSGOWXXXQXSFTF-CRWXNKLISA-N 294.347 2.019 30 40 CEEB CCNC(=S)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C 103524638 SUAFUXSJFICBMI-SLDKGUOFSA-N 251.399 2.449 30 40 CEEB CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cccc(C#N)c1 10354037 MKWCBFQROHHQOB-CQSZACIVSA-N 299.330 2.091 30 40 CEEB C=CCCOCC(=O)N[C@H]1CCOc2ccccc21 48374081 MFOCHGMVZLXXGT-ZDUSSCGKSA-N 261.321 2.219 30 40 CEEB C[C@@H]1C[C@@H](C)CN(C(=O)COc2ccccc2C#N)C1 3445364 RPGGPUPPDMSWDV-CHWSQXEVSA-N 272.348 2.442 30 40 CEEB Cc1cc(=O)[nH]c(NN=C2C3CC4CC(C3)CC2C4)n1 13598086 XTDQQQFNZOWKGE-UHFFFAOYSA-N 272.352 2.302 30 40 CEEB COc1ccc(/C=C2/CCc3c(cnn3C)C2=O)cc1O 96307353 XAIZKIZZXGWADO-XFFZJAGNSA-N 284.315 2.347 30 40 CEEB CNc1ncccc1/C=N/NC(=S)Nc1ccccc1 217039779 YTIDZSPKBCFLGH-LICLKQGHSA-N 285.376 2.444 30 40 CEEB Cc1csc(C2=C(N)N(C3CCCCC3)CC2=O)n1 13725972 BUMMNBRQKAOLHG-UHFFFAOYSA-N 277.393 2.296 30 40 CEEB C=CCNC(=O)NCc1cc(OC)c(OCC)c(OC)c1 50138679 HAPZXHIELRRXNX-UHFFFAOYSA-N 294.351 2.088 30 40 CEEB CC(C)(C)C(=O)C(=O)O/N=C(/C#N)c1ccccc1 2581564 QLTDTKNJAXERHU-WJDWOHSUSA-N 258.277 2.073 30 40 CEEB CC(C)(C)C(=O)NC(=S)Nc1ccccc1C#N 59181206 MHGRKHCYYQKICF-UHFFFAOYSA-N 261.350 2.417 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(CC2CCCCC2)C1 12303119 YARNAKYZVOOBMR-AWEZNQCLSA-N 278.396 2.108 30 40 CEEB C=CCn1c(SCC#N)nc2ccccc2c1=O 1749539 SQZYTLZVEIXADS-UHFFFAOYSA-N 257.318 2.198 30 40 CEEB C=CCN(Cc1ccc(Cl)s1)S(C)(=O)=O 58313470 FUUWVXMMWNXTOX-UHFFFAOYSA-N 265.787 2.349 30 40 CEEB CS(=O)(=O)CC1(CNc2c(Cl)cccc2C#N)CC1 89484216 XRFQAISVDBUNRT-UHFFFAOYSA-N 298.795 2.448 30 40 CEEB N#CCc1cccc(C(=O)OCCCn2cccn2)c1 78715145 MIXLMDYIFFEXQN-UHFFFAOYSA-N 269.304 2.196 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1c(C)noc1C)C2 252001843 MTOYRKDGLXPSJW-CFVMTHIKSA-N 262.353 2.457 30 40 CEEB CC1(C)OB(c2csc(C(F)F)n2)OC1(C)C 575629335 QUEARTYWXDGCHI-UHFFFAOYSA-N 261.102 2.380 30 40 CEEB C=C[C@@H](C)NC(=O)N(C)C[C@@H](C)c1nccs1 96010052 CKQKJFAQKSQZKU-NXEZZACHSA-N 253.371 2.463 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)CNc1ccccc1C(C)=O 88522745 QFUDFMRXVYKUAD-GFCCVEGCSA-N 287.363 2.309 30 40 CEEB CO/C(O)=N/c1nnc(-c2ccc(OC)c(OC)c2)s1 17208192 YMMYUYZEAUSLRG-UHFFFAOYSA-N 295.320 2.414 30 40 CEEB Cc1nnnn1-c1cccc(NCc2ccccc2C#N)c1 29689404 VMPWQLORWKGAJI-UHFFFAOYSA-N 290.330 2.455 30 40 CEEB COc1cc(C=O)cc(Br)c1OCC#N 2767990 WMSPWMLKCXJJRY-UHFFFAOYSA-N 270.082 2.173 30 40 CEEB CCCCCCCCS(=O)(=O)NCCCC(=O)O 101460614 BXGLWKDMQVXOEN-UHFFFAOYSA-N 279.402 2.131 30 40 CEEB N#Cc1ccc(C(=O)NC[C@@H](O)c2ccccc2)cc1 35108709 RHIHHABACXVCRS-OAHLLOKOSA-N 266.300 2.022 30 40 CEEB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C#N)cc1 10109324 WLYYZLRJELJYCH-UHFFFAOYSA-N 286.356 2.379 30 40 CEEB S=C(NC[C@H]1CCCO1)N/N=C/C=C/c1ccccc1 7786895 LAFUAZKEIYBTCD-UGXNZEOBSA-N 289.404 2.329 30 40 CEEB C#CCN1C(=O)S/C(=C/c2ccc(OC)c(O)c2)C1=O 409039799 DPNULOLEOINCAH-XYOKQWHBSA-N 289.312 2.070 30 40 CEEB N#Cc1c(F)cccc1NCCSCCCO 69879970 XRMZOIJPZHYGOJ-UHFFFAOYSA-N 254.330 2.225 30 40 CEEB N#Cc1ccc(NCc2ccc(-n3cccn3)nc2)nc1 14314068 WCQGUGROEVHATA-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)NC2CC2)n1 5642880 VVDKKLPQHQPKBR-SNVBAGLBSA-N 275.377 2.329 30 40 CEEB N#Cc1cnc(SCc2ccc([N+](=O)[O-])cc2)nc1N 9378880 NPVHXZAWEWJQSZ-UHFFFAOYSA-N 287.304 2.131 30 40 CEEB Cc1ccc(C(=O)NCC#N)cc1Oc1ccncc1 72285790 XITMCCUBDJGDED-UHFFFAOYSA-N 267.288 2.436 30 40 CEEB N#CCNC(=O)c1cccc(Br)c1Cl 97056925 AHOFURXZRDCHIA-UHFFFAOYSA-N 273.517 2.356 30 40 CEEB COc1ccc(CONC(=O)C2CCCC2)cc1C#N 95442459 GEPJCYUCVLGFRD-UHFFFAOYSA-N 274.320 2.305 30 40 CEEB C=CCOc1c(-c2ccccc2)c(C(=O)O)nn1C 218296942 VSQIXDGQXCRUGZ-UHFFFAOYSA-N 258.277 2.350 30 40 CEEB COc1ccc(F)cc1C[S@](=O)CCCC#N 195567945 MWBAOODAMPPAOV-QGZVFWFLSA-N 255.314 2.387 30 40 CEEB CS(=O)(=O)C/C(=N/O)c1ccc(Cl)cc1Cl 96524447 MNUHGCYQKXVRRX-XFXZXTDPSA-N 282.148 2.216 30 40 CEEB CC(C)Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1 95439280 ZSAWRICSTXWBLD-LLVKDONJSA-N 266.366 2.075 30 40 CEEB C=CCNC(=O)NC(=O)CSc1cccc(C)c1 49373179 UGFXJCQROQJTAN-UHFFFAOYSA-N 264.350 2.099 30 40 CEEB CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C)=CC1=O 12658763 AEPLJPYPGBUUDJ-FYWRMAATSA-N 291.328 2.223 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1 13121893 BLBILLUBCQOFPW-CYBMUJFWSA-N 254.293 2.156 30 40 CEEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@@]3(C)C[C@H]12 38765987 BOPADYWRUULRBD-MBICNOSFSA-N 250.338 2.291 30 40 CEEB biogenic CCN(C[C@H](C)C#N)C(=O)CN(C)Cc1ccccc1 59370975 CROYJKWGYTXPKJ-CQSZACIVSA-N 273.380 2.127 30 40 CEEB CCCCNC(=O)[C@@H](C#N)C(=O)c1cccc2c1ccn2C 101243567 OQIBDDVXZYRVAF-AWEZNQCLSA-N 297.358 2.417 30 40 CEEB C#CCNC(=O)CN1CCCc2ccc(C(F)(F)F)cc21 12516035 ZJRQRJSLIUUPFS-UHFFFAOYSA-N 296.292 2.207 30 40 CEEB CC[C@@H]1CN(CCC(=O)Nc2sccc2C#N)CCO1 27115878 QEOIXBMYHMIMCV-GFCCVEGCSA-N 293.392 2.059 30 40 CEEB CC[C@@H](NC(=O)NCCNc1ncccc1C#N)C(C)C 58168907 PRTHOWHBAFRRGL-CYBMUJFWSA-N 289.383 2.099 30 40 CEEB Cn1nccc1C1CCN(c2ncccc2C#N)CC1 58305236 RGTDRSRFQYTVRI-UHFFFAOYSA-N 267.336 2.071 30 40 CEEB Cc1cc(C(=O)N(CC#N)CC#N)c2ccc(F)cc2n1 69462848 IINBXVXXXPEUFV-UHFFFAOYSA-N 282.278 2.172 30 40 CEEB N#CCC[C@@H](C#N)CN1CCc2ccc([N+](=O)[O-])cc2C1 89807677 MJMAPTYRCRXRFH-LBPRGKRZSA-N 284.319 2.396 30 40 CEEB N#CCCCN[C@@H](CO)c1ccc(Cl)c(F)c1 96006517 LMRXUHVZDHVHAX-LBPRGKRZSA-N 256.708 2.406 30 40 CEEB COc1ccccc1C[C@@H](C)CC(=O)NC1(C#N)CC1 96414457 CUPYOQIZZXKVAC-GFCCVEGCSA-N 272.348 2.436 30 40 CEEB Cc1ccn(CC#Cc2ccc(F)cc2)c(=O)c1C#N 97094742 XWFKTPDZKMAEHD-UHFFFAOYSA-N 266.275 2.219 30 40 CEEB CCOCCC1(C/N=C(\N)N2CCCCC2)CCC1 97016383 OIORVVLYODIGMX-UHFFFAOYSA-N 267.417 2.384 30 40 CEEB C#C[C@@H](Cc1ccccc1)OC(=O)c1c(C)cc(C)[nH]c1=O 97113096 FCIRKIKAHIDLFS-HNNXBMFYSA-N 295.338 2.393 30 40 CEEB CCOCCC1(CN/C(=N/C)N(C)C)CCCC1 97229982 DPJUBKWJUSMSIE-UHFFFAOYSA-N 255.406 2.110 30 40 CEEB N#Cc1cnn(C(=O)/C=C/c2cc3ccccc3o2)c1N 95446331 HPZHSNNRTMTOJB-AATRIKPKSA-N 278.271 2.437 30 40 CEEB Cc1cc(C)n(C(=O)c2ccccc2)c(=O)c1C#N 36627019 GZZBQJMVTLZESJ-UHFFFAOYSA-N 252.273 2.025 30 40 CEEB CCCCCCCCCNC(=O)C(=O)NCCCOC 409255105 GFRPLZLKKGYAOA-UHFFFAOYSA-N 286.416 2.006 30 40 CEEB C=C(Br)CNC(=O)N1CCS[C@H](C)[C@H]1C 95960278 PQUMBPRXZKVLGV-RKDXNWHRSA-N 293.230 2.430 30 40 CEEB N#Cc1cccnc1N1CCC(c2cn[nH]c2)CC1 97201942 KCTUZMDWPUDGAJ-UHFFFAOYSA-N 253.309 2.060 30 40 CEEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3cccnc3)C2)C1 96048218 JVQNAVIHTRPEGN-SJORKVTESA-N 288.391 2.408 30 40 CEEB N#CCNC(=O)C1(c2cccc(C(F)(F)F)c2)CC1 66645113 BONGGFBSIVSHPN-UHFFFAOYSA-N 268.238 2.377 30 40 CEEB C=CCCC(=O)N1CC[C@@H](Oc2ccc(C)cn2)C1 238930290 VABURZDEDFLHMS-CYBMUJFWSA-N 260.337 2.336 30 40 CEEB CCCCC[C@@H]1C[C@H](CC#CCN2CCOCC2)C(=O)O1 20436905 QAANQFFTQRKOJX-JKSUJKDBSA-N 293.407 2.224 30 40 CEEB C=C(C)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O 16617698 QBWBRSZEJNHIAA-OAHLLOKOSA-N 274.320 2.038 30 40 CEEB CN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1cccnc1 268299 MKDROKHEDALTEZ-SOOGHKCXSA-N 281.406 2.079 30 40 CEEB N#Cc1ccccc1S(=O)(=O)NC(C1CC1)C1CC1 24475099 SADPRDKAVMNBPB-UHFFFAOYSA-N 276.361 2.025 30 40 CEEB C#CCN1C(=O)S/C(=C/c2cccc(OC)c2)C1=O 409039809 DQLZQHKUDRXMOO-FMIVXFBMSA-N 273.313 2.365 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccccc2C)C(=O)O1 3543727 FJBIUVWIYNLXKU-MVGZEHJDSA-N 270.284 2.223 30 40 CEEB COc1ccc(/N=C/c2c(CO)cnc(C)c2O)cc1 5110521 BQEPLJUAQPQDLJ-CAOOACKPSA-N 272.304 2.347 30 40 CEEB CC[C@@H](C)Oc1ccccc1/C=N/NC(=S)NC 408600940 HMISUXZQXLOUGA-KXUVPBGPSA-N 265.382 2.292 30 40 CEEB Cc1ncc2c(n1)CCC[C@@H]2NC(=O)c1ccc(C#N)cc1 72242509 STSKWBZVMIYTCJ-INIZCTEOSA-N 292.342 2.464 30 40 CEEB N#C[C@H]1CNC[C@@H]1c1cc(Br)cs1 409424029 WQTBLMOGXBWQPN-XPUUQOCRSA-N 257.156 2.337 30 40 CEEB COc1ccc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)cc1 76236585 MYKWXYLROCNTSO-AWEZNQCLSA-N 274.320 2.254 30 40 CEEB C=CCOc1ccc(NC(=S)NCCCN(C)C)cc1 225403099 AUQCABCPYIGFGW-UHFFFAOYSA-N 293.436 2.490 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](CO)C2)cc1Cl 61847364 DODSFHRLGZCRPO-SNVBAGLBSA-N 250.729 2.420 30 40 CEEB C[C@@H]1CN(CCCC#N)CCN1C(=O)OC(C)(C)C 96424564 QPCGOBAEFZACGL-GFCCVEGCSA-N 267.373 2.231 30 40 CEEB C=C(Cl)CSc1nc(C)c(CC(N)=O)s1 40480371 ZWKNBLBLYLMDRT-UHFFFAOYSA-N 262.787 2.324 30 40 CEEB C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCC=C 1600084 JJSLFARHVQTZQN-VXGBXAGGSA-N 250.294 2.027 30 40 CEEB CCOC(=O)c1cnc2c(C#N)cnn2c1-c1ccccc1 208612 LWGYCOOGLYEWBV-UHFFFAOYSA-N 292.298 2.445 30 40 CEEB C=C(C)CN(CC)C(=O)[C@H]1CCCN(C(=O)C(C)C)C1 46195437 KWMYOVBJARIJIS-AWEZNQCLSA-N 280.412 2.306 30 40 CEEB C=CCc1c(OC(C)=O)c2ccccc2n(C)c1=O 339740 WMWQEQLPUAZBBM-UHFFFAOYSA-N 257.289 2.192 30 40 CEEB CCC[C@]1(C)NC(=O)N(Cc2ccccc2C#N)C1=O 47202759 FCLRNBGTOIXXLU-HNNXBMFYSA-N 271.320 2.169 30 40 CEEB N#Cc1ccc(C(=O)Nc2cccnc2-n2cccn2)cc1 23170674 MOTPLETWRVIGQP-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB O=C1CCC/C(=N\NC(=S)NCCc2ccccc2)C1 105819323 JBGFTVRFGZRAJY-GHRIWEEISA-N 289.404 2.192 30 40 CEEB CN1CCN(/N=C/c2ccccc2Br)CC1 3225468 ILOQAXWNJHSTPT-GXDHUFHOSA-N 282.185 2.030 30 40 CEEB C[C@@H]1CSCCN1c1ccc(C#N)cc1[N+](=O)[O-] 172374939 OLIBZCWVRZJCFR-SECBINFHSA-N 263.322 2.408 30 40 CEEB C=CCNc1nc(Cl)c(C#N)c2c1CN(C)CC2 13763970 AHKYCZOQYJRJJV-UHFFFAOYSA-N 262.744 2.192 30 40 CEEB Cn1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)cn1 71784816 REURGMDACIKIHM-VOTSOKGWSA-N 280.283 2.423 30 40 CEEB N#CCCCS(=O)(=O)N[C@H]1C[C@@H]1C1CCCCC1 96428344 IPIJSXODJZFTKM-OLZOCXBDSA-N 270.398 2.178 30 40 CEEB N#Cc1c(Cl)nsc1N1CCCN2CCC[C@@H]2C1 71899491 FFRGTDPFDGHWFV-SECBINFHSA-N 282.800 2.343 30 40 CEEB N#Cc1nc(N)n(CCSc2ccccc2)c1C#N 95463595 MLQFVAKEEPHKDT-UHFFFAOYSA-N 269.333 2.001 30 40 CEEB C=CCNC(=S)Nc1ccc2snnc2c1 408997062 QKVHTZFSUIRWMN-UHFFFAOYSA-N 250.352 2.164 30 40 CEEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1 96056393 MVQHZFSIZNDRLL-RBSFLKMASA-N 251.370 2.221 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1=CCCCC1 96041537 RHSFSGBVXLMJPE-ARFHVFGLSA-N 291.391 2.448 30 40 CEEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(C#N)cc1F 154734120 BATIZSFILWFZRY-UHFFFAOYSA-N 289.310 2.060 30 40 CEEB O=C1CCCC2=C1[C@H](c1cccnc1)Nc1nonc1N2 12324607 YWVSPOSZGGYKRM-LBPRGKRZSA-N 283.291 2.050 30 40 CEEB O=C1C(O)=C(n2nnc3ccccc32)C(=O)c2ccccc21 20461770 LNPNEQFHAPZBKD-UHFFFAOYSA-N 291.266 2.237 30 40 CEEB O=C1OCC(c2ccccc2)(c2ccccc2)C(=O)N1O 1576538 HIIADAHUBDDENZ-UHFFFAOYSA-N 283.283 2.341 30 40 CEEB C=CCCC(=O)N1CCC2(CC1)C[C@H](N(C)C)CCO2 108525535 PXIDAWMNZFIJML-CQSZACIVSA-N 280.412 2.054 30 40 CEEB N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2 3445455 HFSYAGBFWWMCLD-UHFFFAOYSA-N 296.282 2.304 30 40 CEEB Cc1ccc(F)c(S(=O)(=O)N(CCC#N)CC2CC2)c1 69326536 BEACNBFGOZBXPI-UHFFFAOYSA-N 296.367 2.449 30 40 CEEB COC(=O)CN/C=C\C(=O)c1ccc2ccccc2c1 4284999 AMUORJIGGSARON-HJWRWDBZSA-N 269.300 2.299 30 40 CEEB O=C(/C=C/c1cc(O)c(O)c(O)c1)c1ccc(O)cc1O 14640373 NLAXFZHJXUCLDR-DAFODLJHSA-N 288.255 2.111 30 40 CEEB biogenic,in-vitro O=C1OCc2ccc(-c3ccc(/C=N/n4cnnc4)o3)cc21 6863618 HOLNEMZXBPHQQH-NGYBGAFCSA-N 294.270 2.091 30 40 CEEB C#CCOc1ccc(F)cc1NC(=O)Nc1cnn(C)c1 96433856 AIADNDGCLVRTSF-UHFFFAOYSA-N 288.282 2.215 30 40 CEEB Cc1cc([C@H]2CCCN(C(=O)C3(C#N)CCC3)C2)n[nH]1 84110166 GFROMJPJKRBDFT-LBPRGKRZSA-N 272.352 2.118 30 40 CEEB COC(=O)c1ccc(C(=O)NC2(C#N)CCCC2)cc1 95946843 HMHVSSNKWAIGFH-UHFFFAOYSA-N 272.304 2.039 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(C#N)C#N 218335793 KSCVHHDWRKWGES-NWDGAFQWSA-N 294.763 2.274 30 40 CEEB CCNc1nc(NCC)nc(N/N=C\c2ccccc2)n1 38194916 SBLYRMNVXUOJLR-YVLHZVERSA-N 285.355 2.181 30 40 CEEB C[C@H](Sc1ccc(C#N)cc1[N+](=O)[O-])[C@@H](C)O 96429817 WBVKSKNZRULSQX-SFYZADRCSA-N 252.295 2.328 30 40 CEEB C#CC[C@H](OC(=O)c1cccc(C(=O)NC)c1)C1CC1 96456370 HAGNUKFEQRBTGZ-AWEZNQCLSA-N 271.316 2.005 30 40 CEEB C#CC[C@H](C)OC(=O)c1ccc(CC)c(S(C)(=O)=O)c1 97032242 JLDLGFPIIXSSAE-NSHDSACASA-N 294.372 2.221 30 40 CEEB O=C1CSC(=S)N1/N=C/c1ccc(F)cc1 1711085 BCVICKZKWYOWBD-LFYBBSHMSA-N 254.311 2.020 30 40 CEEB CC(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C 5712663 CLGNSQRSVORXGC-XPLWTBFPSA-N 283.327 2.451 30 40 CEEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1nonc1C 5537520 MXVLYKOQYBKPOJ-KPKJPENVSA-N 261.241 2.122 30 40 CEEB CCCCCC/C=C/[C@H](O)[C@H](O)C#CC#C[C@H](O)CC 604377491 IIHWCRGLLODDFQ-ZQUYSGOUSA-N 278.392 2.013 30 40 CEEB biogenic,in-vitro C=CCc1cc(/C=C/[N+](=O)[O-])cc(OC)c1OCC(=O)O 59249666 WREODPLJHKWQJP-AATRIKPKSA-N 293.275 2.135 30 40 CEEB O=C(OCC(F)(F)[C@@H](F)C(F)(F)F)C(F)F 103542503 PNPZHOXEDSOFEZ-SCSAIBSYSA-N 260.080 2.330 30 40 CEEB CCCCCC1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 408562713 AIZAFAWTQZWDBJ-NSHDSACASA-N 291.273 2.320 30 40 CEEB Cc1[nH]c2ccccc2c1CC(=O)N(C)CCC#N 69487402 CVROPERHNKJBLZ-UHFFFAOYSA-N 255.321 2.391 30 40 CEEB C#CCNC(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1 69420798 ODVGLKIDNXHZOW-VXGBXAGGSA-N 278.149 2.302 30 40 CEEB Cc1cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)[nH]1 4888965 WQCYJCOIKGPGJQ-UHFFFAOYSA-N 255.233 2.130 30 40 CEEB COc1ccc(/C=N/N=C2/C(=O)Nc3ccccc32)cc1O 5860210 BAPNSMDNAUAHSZ-RQZCQDPDSA-N 295.298 2.176 30 40 CEEB N#CCC(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1 7782927 FUHAUQCLOWANJP-UHFFFAOYSA-N 293.326 2.469 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(Cl)nc1 19509293 YIWWWMBXPICGBN-UHFFFAOYSA-N 274.773 2.322 30 40 CEEB C[C@H](O)C[C@H](CN=C(N(C)C)N(C)C)c1ccccc1 97014556 LHVOBVFHUOGYRD-DZGCQCFKSA-N 277.412 2.020 30 40 CEEB Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1C(F)(F)F 95439270 JJDXCOFFUUVHQU-MRVPVSSYSA-N 292.282 2.204 30 40 CEEB Cc1nn(CCN2CCCc3ccccc32)c(N)c1C#N 95982005 MPYDSOBBFFCZLW-UHFFFAOYSA-N 281.363 2.098 30 40 CEEB O=c1[nH]nc(Cc2ccccc2)n1/N=C\c1ccccc1 31862307 NRDSBBVQVGMRRD-ATVHPVEESA-N 278.315 2.044 30 40 CEEB C=CCN1CCC2(CCN(Cc3ccncc3)CC2)C1=O 96046821 PRXKQVLZTYLMGY-UHFFFAOYSA-N 285.391 2.082 30 40 CEEB CC(C)(C#N)C(=O)NCCCNc1ccccc1F 96502560 QYSLKLWJXUPMFH-UHFFFAOYSA-N 263.316 2.294 30 40 CEEB CC(C)(C)c1cc(NS(=O)(=O)c2ccc(C#N)o2)on1 288492550 DEKUBQMHELMGLX-UHFFFAOYSA-N 295.320 2.238 30 40 CEEB CC(C)(O)[C@H]1CCCN1C(=O)Nc1cccc(C#N)c1 89761614 ORFOVRRYDLKALL-CYBMUJFWSA-N 273.336 2.325 30 40 CEEB C=CCSc1nncn1/N=C/c1ccc(OC)cc1 2277080 VMCBRVRDYZAYNS-OQLLNIDSSA-N 274.349 2.447 30 40 CEEB Cc1cccnc1NC(=O)[C@H](C#N)C(=O)Nc1ccccc1 100738986 GYEYNAPTSJQZFE-CYBMUJFWSA-N 294.314 2.107 30 40 CEEB C/C(=N\NC(N)=S)c1ccc2cc3c(cc2c1)OCO3 4972221 XXCYKFVNTVMFMC-LZYBPNLTSA-N 287.344 2.126 30 40 CEEB CCC/N=C1\NN=C(c2cccc([N+](=O)[O-])c2)CS1 7889355 LLXBIDHOXUIOFQ-UHFFFAOYSA-N 278.337 2.401 30 40 CEEB C=CCNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 7949404 NWOGXVMPMACGQM-HNNXBMFYSA-N 270.332 2.253 30 40 CEEB C/N=C1/S/C(=C\c2ccc(OC)cc2)C(=O)N1C 108818147 SWIHOOGPFPVOAB-KBABRGLLSA-N 262.334 2.227 30 40 CEEB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(OC[C@H]1CO1)C2 109687391 GPNRJJKXTODYLX-GVXVVHGQSA-N 283.368 2.332 30 40 CEEB O=c1[nH]c2ccc(/N=C/c3ccccc3O)cc2[nH]1 1424964 JIMGYIJFTOUQFO-OVCLIPMQSA-N 253.261 2.312 30 40 CEEB Cc1cc(C)n(Cc2noc(-c3ccco3)n2)c(=O)c1C#N 58171616 IGNIQBCHZTWEBW-UHFFFAOYSA-N 296.286 2.028 30 40 CEEB CC[C@H]1S/C(=N/N=C/c2cccs2)NC1=O 4567308 DYZHYKFJGZSKQZ-JMUHATKESA-N 253.352 2.080 30 40 CEEB N#C[C@H](NC(=O)c1ccc2[nH]nnc2c1)C1CCCCC1 97212867 BLRCFEATBSTFAR-AWEZNQCLSA-N 283.335 2.160 30 40 CEEB CCN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F 95469900 CFAAOSZMDGHNCK-UHFFFAOYSA-N 291.370 2.434 30 40 CEEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)O)[C@@H]3C[C@H]12 31163715 MTIXBBDFRVGBOQ-KHRLAKAQSA-N 250.338 2.291 30 40 CEEB biogenic,in-vitro O=C(NCC#Cc1ccccc1)N1CCOC2(CCCC2)C1 89821660 ZDXRLVGDVHFQLO-UHFFFAOYSA-N 298.386 2.393 30 40 CEEB CCCNc1nn(-c2ccc(OCC)cc2)nc1C#N 256046655 HIRLTXGFGNVFPX-UHFFFAOYSA-N 271.324 2.360 30 40 CEEB C=CCO[C@H]1C[C@H]2C[C@H]1N(Cc1nccs1)C2 253373110 HRMXYFDHDDXPAJ-UTUOFQBUSA-N 250.367 2.309 30 40 CEEB C[C@H](CC#N)N1CCC(OC[C@H]2CCCCO2)CC1 89894467 LQISDFLYTSXBGA-UKRRQHHQSA-N 266.385 2.339 30 40 CEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(CC)CC 12602203 GJKSFNBSWVRQIG-SOUVJXGZSA-N 264.413 2.435 30 40 CEEB biogenic,in-vitro CC#CCN(c1ccccc1F)S(=O)(=O)C(C)C 166041858 SHJSSMVYPARFNK-UHFFFAOYSA-N 269.341 2.394 30 40 CEEB CC#CCn1ccn2nc(-c3cccc(OC)c3)cc2c1=O 1888909591 GCUHLBKNGZYVCH-UHFFFAOYSA-N 293.326 2.195 30 40 CEEB N#Cc1ccc(N2CCN(C(=O)CC3CCCC3)CC2)nc1 29529142 IJNZRSLIUQQPLO-UHFFFAOYSA-N 298.390 2.182 30 40 CEEB C=C(C)[C@@H]1CC=C(CN2CCN(C(C)=O)CC2)CC1 23282072 ZPIUYRKDMKHOAU-MRXNPFEDSA-N 262.397 2.453 30 40 CEEB CC(C)COCC/C(O)=N/S(=O)(=O)c1ccccc1 48407039 WHDJJJMLRFSPJP-UHFFFAOYSA-N 285.365 2.395 30 40 CEEB Oc1ccc(/C=N/N=C(/S)Nc2cccnc2)cc1O 8687976 DUNMUAQOTAOVLM-VIZOYTHASA-N 288.332 2.225 30 40 CEEB N#CCN1CCCC[C@@H]1C(=O)Nc1cc(F)cc(F)c1 65595784 YTQAMGYDRDJYIT-CYBMUJFWSA-N 279.290 2.281 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 6537077 WNWVWIDLNDEJFC-ZJUUUORDSA-N 278.333 2.449 30 40 CEEB Cc1ccc2nc(N=C3NCN(C(C)C)CN3)nc(C)c2c1 19327895 BJKLEURZXBJRIZ-UHFFFAOYSA-N 298.394 2.052 30 40 CEEB C#CCOCCC(=O)[C@H](C#N)c1ccc2ccccc2n1 89261832 RQUUGGPAXHDHEZ-CQSZACIVSA-N 278.311 2.451 30 40 CEEB CCOC(=O)c1cc(Br)ccc1C#N 34183588 NJZOBLBNTAIQNG-UHFFFAOYSA-N 254.083 2.497 30 40 CEEB CCOc1ccc(CN=C(N(C)C)N(C)C)cc1F 225455274 WODUFBIKLMPMAR-UHFFFAOYSA-N 267.348 2.204 30 40 CEEB COC(=O)Cc1ccc(C)cc1B1OC(C)(C)C(C)(C)O1 230490339 ZXKVXGXDEWLGDM-UHFFFAOYSA-N 290.168 2.010 30 40 CEEB N#Cc1nc(-c2ccccc2)oc1N1CCC[C@H](O)C1 96346506 FCQXNWWFDDQMFH-LBPRGKRZSA-N 269.304 2.174 30 40 CEEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3ccccn3)C2)C1 96048213 HAZNXIXBXLIDEU-DLBZAZTESA-N 288.391 2.408 30 40 CEEB C[C@H](C#N)CNC(=O)Nc1ccc(-c2cc[nH]n2)cc1 89901155 XACOQLVRLWJYTL-SNVBAGLBSA-N 269.308 2.358 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccccc2[N+](=O)[O-])n1 5157950 AKIWFNROHDTNAW-RIYZIHGNSA-N 271.280 2.448 30 40 CEEB COC(=O)c1cc(-c2ccc(C)cc2)nc(O)c1C#N 5316368 PQNRKVFBVZTLMG-UHFFFAOYSA-N 268.272 2.421 30 40 CEEB Cc1ccc(C#N)c(N2CC[C@@H](C(=O)NC(C)(C)C)C2)n1 1889068368 ZQLSMDFFEFUGNW-CYBMUJFWSA-N 286.379 2.003 30 40 CEEB CCC[C@H](C#N)NS(=O)(=O)c1ccccc1Cl 40363822 DQHVHHOXGJGGMW-SECBINFHSA-N 272.757 2.311 30 40 CEEB N#Cc1ccccc1NC(=S)NC(=O)C1CCC1 1003842 MDXBFBULXUNZSA-UHFFFAOYSA-N 259.334 2.171 30 40 CEEB CN(C)C(=S)SCC(=O)Nc1cccc(C#N)c1 3352511 KSGDARLIYVSBDS-UHFFFAOYSA-N 279.390 2.076 30 40 CEEB CCOC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 15417990 DIJNRIJFUMPGIG-UHFFFAOYSA-N 272.348 2.333 30 40 CEEB C=C(C)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O 9501197 LUZAEIMTEMWWQO-CQSZACIVSA-N 280.274 2.308 30 40 CEEB Cc1csc([C@@H](C#N)C(=O)c2ccnc(N(C)C)c2)n1 122663335 OCIPJKSMUSNGQS-NSHDSACASA-N 286.360 2.403 30 40 CEEB C=CCNC(=O)c1cc2cccc(Cl)c2oc1=O 226038816 YZNUHKHIXUEABO-UHFFFAOYSA-N 263.680 2.362 30 40 CEEB Cc1cc(C)cc(Cn2nc(C)c(C)c(C#N)c2=O)c1 84083679 OBNGYTGDHHUUSA-UHFFFAOYSA-N 267.332 2.397 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1 96042020 HNQNFSNABOBAIF-HRCADAONSA-N 274.364 2.016 30 40 CEEB COc1c(F)ccc(B2OC(C)(C)C(C)(C)O2)c1OC 642814693 RTHLFDVSFZWBFU-UHFFFAOYSA-N 282.120 2.142 30 40 CEEB CCc1nnc([C@@H]2Cc3ccccc3CN2CC#N)o1 58421677 SVMRHXPUDFTFRE-ZDUSSCGKSA-N 268.320 2.255 30 40 CEEB CC(C)C(CNC(=O)C1(C#N)CCOCC1)C(C)C 191704171 ZHDYFFGIEPFVHV-UHFFFAOYSA-N 266.385 2.351 30 40 CEEB N#Cc1ncn(C[C@@H]2CCc3ccccc3C2)c1C#N 125944550 YKDNRMFDKZCKRP-GFCCVEGCSA-N 262.316 2.432 30 40 CEEB COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 102899571 KQFMSEDFMUSEJD-CKEIUWERSA-N 298.447 2.467 30 40 CEEB O/N=C/NNc1ncc(C(F)(F)F)cc1Cl 3133228 OYJOQPMHVPNHDV-UHFFFAOYSA-N 254.599 2.088 30 40 CEEB CCN(CC(=O)NC(C)(C)C)Cc1ccccc1C#N 56118034 XLPUIOGKWYJRTI-UHFFFAOYSA-N 273.380 2.295 30 40 CEEB C/C=C/[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4198932 NLNKJFICQGKUSE-WUBTVTPZSA-N 296.330 2.399 30 40 CEEB CCN(CC(=O)Nc1ccccc1[N+](=O)[O-])C[C@H](C)C#N 49982132 RIMUDQUXEKQZDT-LLVKDONJSA-N 290.323 2.015 30 40 CEEB Oc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1 13878643 WAYUKSGWRYCEPV-OVCLIPMQSA-N 272.333 2.108 30 40 CEEB C=CCc1cccc(/C=C2/SC(=O)NC2=O)c1O 32224333 UICSNKSTDMTPSW-JXMROGBWSA-N 261.302 2.445 30 40 CEEB N#Cc1ccc(C(=O)N2CCC3(CC2)OCCS3)cc1 70637207 VQCKTZAJEVBWMH-UHFFFAOYSA-N 288.372 2.254 30 40 CEEB CC(C)(C#N)c1ccccc1Cn1cnc(C#N)c1C#N 97235277 HPTODABFBTWQGM-UHFFFAOYSA-N 275.315 2.476 30 40 CEEB COC1=C[C@@]2(C[C@H](C)N=C2SC)C(OC)=C(O)C1=O 66091678 PSMZRHOKXUISJB-CPFSXVBKSA-N 283.349 2.056 30 40 CEEB C#C[C@H](C)OC(=O)c1cccnc1OCC(F)(F)F 91697048 GPVDMJSUTPVUGP-QMMMGPOBSA-N 273.210 2.201 30 40 CEEB Cc1n[nH]c(C)c1[C@@H]1COCCN1Cc1cccc(C#N)c1 95980478 BTJYFKLHDKIUCE-INIZCTEOSA-N 296.374 2.472 30 40 CEEB CC[C@@H]1SC(=NN=Cc2ccc(OC)cc2)NC1=O 1084442614 MJPIGZJVWFOHIX-NSHDSACASA-N 277.349 2.027 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2)nc1 5161790 OJVHJJXXKPNJMP-VGOFMYFVSA-N 258.237 2.141 30 40 CEEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/C(C)C 5358546 MZTLOILRKLUURT-NTUHNPAUSA-N 268.386 2.148 30 40 CEEB in-vitro O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccs1 169690725 BFTJIJKYVJDYKV-QFZDEHCUSA-N 286.356 2.279 30 40 CEEB COc1ccc(C(=O)N2CCC(C#N)CC2)cc1F 70217832 LGALSUAEUTYRST-UHFFFAOYSA-N 262.284 2.210 30 40 CEEB COc1nsc(N/N=C/c2ccccc2)c1C#N 4451995 GAQQFLKLMCFXCU-RIYZIHGNSA-N 258.306 2.469 30 40 CEEB CCc1nc(NC[C@@H](C)O)c(C#N)c2c1CCCC2 20590051 JJEOOTHVVSRBHS-SNVBAGLBSA-N 259.353 2.187 30 40 CEEB CC(C)(C#N)C(=O)N1CCN(Cc2ccccc2F)CC1 42127566 UWHRVGPRBLJJRD-UHFFFAOYSA-N 289.354 2.020 30 40 CEEB C=CCn1cccc(C(=O)Nc2ccc(F)cc2)c1=O 1400202 CARXCMMLHORHPQ-UHFFFAOYSA-N 272.279 2.426 30 40 CEEB N#CC1(NC(=O)CSc2nccn2C2CC2)CCCC1 12539049 OUYBKCLOCIUSRI-UHFFFAOYSA-N 290.392 2.263 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(F)F)cc2)n1 12563883 NSQJRLOQOPYSFD-FRKPEAEDSA-N 294.261 2.126 30 40 CEEB COc1ccccc1CNC(=O)c1ccc(C#N)cc1 3307734 NWQXDCMKXIWPGC-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB C=C(Cl)CN1CCN(C(=O)c2ccccc2OC)CC1 48341288 MUZADDGBSQSFMY-UHFFFAOYSA-N 294.782 2.206 30 40 CEEB O=C1N/C(=N\O)S/C1=C/c1ccc(Br)cc1 6191801 JOVOKLNKMMXROH-VMPITWQZSA-N 299.149 2.398 30 40 CEEB CCOC[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 70928682 DULJRQCNJRZIPZ-CQSZACIVSA-N 272.348 2.447 30 40 CEEB C#C[C@@H](C)OC(=O)c1ccc(NC(=O)C2CC2)cc1 78046503 PLETVMCIWREAJQ-SNVBAGLBSA-N 257.289 2.214 30 40 CEEB CC#CCN(c1ccc(C(C)=O)cc1)S(=O)(=O)CC 97144563 WFIPPFGJDRTKMA-UHFFFAOYSA-N 279.361 2.069 30 40 CEEB CC[C@@H](CCO)CNc1snc(Cl)c1C#N 79075281 IMUDEZGSFZYVKH-ZETCQYMHSA-N 259.762 2.489 30 40 CEEB CC/N=C(\NC)NCC1(CCOCC)CCCC1 95975825 YYNCWSVSRFUQSJ-UHFFFAOYSA-N 255.406 2.158 30 40 CEEB COc1ncccc1C(=O)Cc1ccc(C#N)cc1 91677890 KERGGHMUKPLUTM-UHFFFAOYSA-N 252.273 2.387 30 40 CEEB CCCn1nnnc1CNc1cc(C#N)ccc1SC 97011931 MGQQRGCBVKMSEE-UHFFFAOYSA-N 288.380 2.289 30 40 CEEB CC(=O)c1cnc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 306971750 VCBXGQBNZXFNFR-UHFFFAOYSA-N 281.548 2.237 30 40 CEEB CCOC(=O)C(F)(F)C(F)(F)OC(F)(F)F 16125807 FWSIBYOKQDWWRA-UHFFFAOYSA-N 258.089 2.314 30 40 CEEB C[C@@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])C[C@@H](C)O1 36774841 SWJZEBJVRVXEBG-NXEZZACHSA-N 261.281 2.080 30 40 CEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1 2332241386 HODHWOVCXAZDIZ-YESZJQIVSA-N 299.418 2.382 30 40 CEEB CCC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2C 102687321 ZCONBBWTQITBLX-IHOMSZDFSA-N 272.308 2.089 30 40 CEEB CC(=O)[C@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 3846709 WUTYHTAHLPCSRI-KBMXLJTQSA-N 270.332 2.120 30 40 CEEB CCOC(=O)/C(=C\C(Cl)(Cl)Cl)C(C)=O 4886749 ORKYVIFQXHPPHN-XQRVVYSFSA-N 259.516 2.435 30 40 CEEB N#CC1(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)CCC1 63476830 RQKRKDULGWXZMV-UHFFFAOYSA-N 284.275 2.252 30 40 CEEB O=C1N/C(=N/N=c2\[nH]c(-c3ccccc3)cs2)CS1 17921156 IBVHPBLFEJBNKE-UHFFFAOYSA-N 290.373 2.414 30 40 CEEB COc1cc2cc(C(=O)N(C)CCC#N)[nH]c2cc1OC 5348971 TZUXMNMEHBNQTF-UHFFFAOYSA-N 287.319 2.171 30 40 CEEB Cn1c(N/N=C\c2ccc(O)cc2O)nc2ccccc21 4741996 UIEUMFIFKPGHME-SXGWCWSVSA-N 282.303 2.431 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nncs1 7194891 XYXKRFDAEJRWTG-KCJUWKMLSA-N 284.410 2.073 30 40 CEEB C[C@H]1CN(C(C)(C)CNc2ccc(C#N)cn2)C[C@@H](C)O1 71890988 UMRTUQALAUMSIF-BETUJISGSA-N 288.395 2.253 30 40 CEEB CC[C@@H](C#N)NS(=O)(=O)c1ccc(F)cc1Cl 95439305 JPYSITUEEVXBAH-QMMMGPOBSA-N 276.720 2.060 30 40 CEEB CC(C)(C)OC(=O)NC[C@@H](C=O)CC1CCOCC1 98095850 ULXMAMRCPVMKCE-LBPRGKRZSA-N 271.357 2.143 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2cccc(Cl)n2)c1 95943774 VHUBHLREKYGGIR-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB O/N=C/c1ccc(-c2nn3cnnc3s2)cc1Cl 41127187 VQMSFSSKFUICIQ-YIXHJXPBSA-N 279.712 2.314 30 40 CEEB CC[C@H](C)CC(=O)NS(=O)(=O)c1cc(C#N)ccc1C 195580196 MLQBTNCEBFWQHZ-JTQLQIEISA-N 294.376 2.108 30 40 CEEB Cc1nn(C)cc1C(=O)/C=C/c1ccccc1C(=O)O 96118956 DWHRCYOINTVFAK-BQYQJAHWSA-N 270.288 2.323 30 40 CEEB CCOc1nccc(B2OC(C)(C)C(C)(C)O2)c1Cl 642814296 DDPDNUWYJSEOCY-UHFFFAOYSA-N 283.564 2.433 30 40 CEEB CC(=O)/C(=C/Nc1cccnc1)C(=O)C(F)(F)F 100068236 ILPYURMXGSBYCX-TWGQIWQCSA-N 258.199 2.098 30 40 CEEB CC(C)[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3 5822581 SAXXWQJHVLCOKN-AVRGHOLYSA-N 298.346 2.479 30 40 CEEB O=C(/C=C/C(=O)C1CCC(O)CC1)c1ccc(O)cc1 1671977 VTXXIDACJYSMRO-MDZDMXLPSA-N 274.316 2.251 30 40 CEEB C=C(Cl)CN1CCN(c2ccccc2O)CC1 40466061 SNDSEKWNOAVLGD-UHFFFAOYSA-N 252.745 2.267 30 40 CEEB O=CCCN(CCC=O)c1ncnc2ccc(Cl)cc12 1677611 FQVSBFOKSDUOEA-UHFFFAOYSA-N 291.738 2.268 30 40 CEEB CCN(CC)C(=S)SCC(=O)NC1(C#N)CCCC1 7704744 XYEJBIPJZRTSDJ-UHFFFAOYSA-N 299.465 2.299 30 40 CEEB N#CCc1ccc(NC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)cc1 101547283 NVEVKSOLDLLXBZ-DARAHFNDSA-N 299.374 2.281 30 40 CEEB CC1=C(C)[C@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N 101044295 INNWBXANGWCYFE-IGQOVBAYSA-N 260.300 2.452 30 40 CEEB CCN(CC)c1nc(Cl)c(C#N)c2c1CN(C)CC2 19118156 QMKGWRMYAJKMBT-UHFFFAOYSA-N 278.787 2.441 30 40 CEEB N#Cc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1 27378042 FIQXMTOEOQPWNT-UHFFFAOYSA-N 292.386 2.271 30 40 CEEB N#Cc1ccnc(N2CCN(Cc3cccc(F)c3)CC2)c1 44714705 ATYRCVCLJPCLGQ-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB N#Cc1ccc(OCCOc2cccnc2[N+](=O)[O-])cc1 12739732 ZPSOQDCFDDTXHH-UHFFFAOYSA-N 285.259 2.319 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(F)cc(F)c1 28663357 KZVAFBIKIRDQAI-CQSZACIVSA-N 281.306 2.431 30 40 CEEB C=CCOc1ccc(CNCCN(C)C)cc1OCC 22075903 OFNXIPWEOUPWBU-UHFFFAOYSA-N 278.396 2.301 30 40 CEEB COc1ccc(C#N)cc1NC(=O)CC(C)(C)CC(=O)O 64611670 BCYGVNVDJSRITC-UHFFFAOYSA-N 290.319 2.396 30 40 CEEB C=C(C)CN/C(N)=N/Cc1ccc(Br)s1 72272501 RNWIYRWHQSJCOR-UHFFFAOYSA-N 288.214 2.491 30 40 CEEB N#Cc1nccnc1NC[C@@H]1COC2(CCCCCC2)O1 95990688 WNKAHSZQAYAJQB-GFCCVEGCSA-N 288.351 2.226 30 40 CEEB COCCn1c(C#N)cc(N)c1Oc1ccccc1 225879034 YAZSJBFEMSRCFM-UHFFFAOYSA-N 257.293 2.381 30 40 CEEB C=CCn1nc(OCc2ccccc2OC)c(C#N)c1N 225837437 ZNPMAGALMZHVRE-UHFFFAOYSA-N 284.319 2.111 30 40 CEEB O=C1/C(=C/c2cnn(CCF)c2)Oc2cc(O)ccc21 256051337 ISWZRACFPMAEDQ-ACAGNQJTSA-N 274.251 2.174 30 40 CEEB N#Cc1ccc(COC(=O)c2cc(O)ccc2O)cc1 19075499 IPTGQMIJKVATRC-UHFFFAOYSA-N 269.256 2.326 30 40 CEEB Cc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)n(C)n1 40504915 ONCJDSKHHYUVAQ-NSHDSACASA-N 284.319 2.006 30 40 CEEB CCCCCCCC(=O)NC[C@](C)(O)c1cnn(C)c1 101252183 CFNGMQYOQLWEML-HNNXBMFYSA-N 281.400 2.104 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc3[nH]nnc3c2)c1 12535176 PCTAHQWBGDIXMX-UHFFFAOYSA-N 262.272 2.192 30 40 CEEB CN1CCc2nc(N)c(C#N)c(-c3ccccc3F)c2C1 18241833 MJINOXPJZDFROL-UHFFFAOYSA-N 282.322 2.329 30 40 CEEB CCCN1CNC(=Nc2nc(C)c3cc(C)ccc3n2)NC1 19324448 YJYJFZMXWWYNKB-UHFFFAOYSA-N 298.394 2.054 30 40 CEEB CC[C@@H]1CCCCN1CCNc1nccnc1C#N 71904591 FAWAPQBAPQJUOY-GFCCVEGCSA-N 259.357 2.025 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(OCC)cc2)C1=O 409144918 HEMXYYBLRRVKTQ-JLHYYAGUSA-N 272.304 2.164 30 40 CEEB COCCN(CCC#N)c1ccnc(C(C)(C)C)n1 97020228 XPVHBLFXNNSUPZ-UHFFFAOYSA-N 262.357 2.141 30 40 CEEB C#CCCCCC(=O)Nc1cncnc1N1CCCC1 97138200 MVTJAMQRWKNHAA-UHFFFAOYSA-N 272.352 2.209 30 40 CEEB N#CC1(NC(=O)C2CCCCC2)CCSCC1 95440087 NHZCUFYRZRMGJU-UHFFFAOYSA-N 252.383 2.472 30 40 CEEB N#Cc1cccc(N2CCc3ccccc3[C@@H]2CO)n1 516193330 KEHLCBONHMSFBR-HNNXBMFYSA-N 265.316 2.049 30 40 CEEB CC(C)(C)SCc1cccc(B2OCCO2)c1 216381015 ZQBFJKVIPBHUTK-UHFFFAOYSA-N 250.172 2.460 30 40 CEEB COC[C@@H](C)Oc1c(N)cc(C#N)n1CC(C)C 225876963 CGHDKVLHIJSKRF-SNVBAGLBSA-N 251.330 2.012 30 40 CEEB N#Cc1cnccc1Nc1ccc2c(c1)OCCO2 260091623 LIQIJUXQXAAALF-UHFFFAOYSA-N 253.261 2.468 30 40 CEEB CC(C)C(/C=C\c1ccccc1)=N/N/C(S)=N/N 5715222 XVUQSJBHVRFVJF-JHKMCZGTSA-N 262.382 2.461 30 40 CEEB C#Cc1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1 12978324 GCBSVLIRAYHUJZ-INIZCTEOSA-N 279.295 2.446 30 40 CEEB CN(/N=C/c1ccc(Cl)cc1)C1=NCCCCN1 1643158 FHXDSLAHNPYWMB-LICLKQGHSA-N 264.760 2.345 30 40 CEEB COC(=O)[C@]1(C)[C@H](C(=O)c2ccccc2)[C@@H]2C[C@H]1[C@H]1O[C@H]21 101139331 MKYZMQHQZWVLQX-YUMXYNRRSA-N 286.327 2.082 30 40 CEEB CN(CC(=O)Nc1sccc1C#N)Cc1ccco1 8199381 CVLXHXCJQXVTAQ-UHFFFAOYSA-N 275.333 2.283 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1 69880108 MITXHQMWMPNYNP-UHFFFAOYSA-N 277.755 2.019 30 40 CEEB C#CCNC(=O)N1CCn2cccc2[C@H]1c1ccccc1 72284566 FQNSDLPFJZRXTC-MRXNPFEDSA-N 279.343 2.236 30 40 CEEB NC(=S)N/N=C\c1cc2ccccc2nc1Cl 28628954 CGJGGSPYFVUYDS-NSIKDUERSA-N 264.741 2.055 30 40 CEEB CC[C@H](CSc1ccccc1)NS(=O)(=O)CC#N 95439851 WKQZHYXAAUWRKX-LLVKDONJSA-N 284.406 2.000 30 40 CEEB CC(C)[C@@H](C#N)OC(=O)c1ccc2nccnc2c1 95997402 MNMOLGWJOWZTCT-CYBMUJFWSA-N 255.277 2.335 30 40 CEEB C=C(COc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O 70380613 NBSKIDJIGFFIJX-UHFFFAOYSA-N 257.629 2.268 30 40 CEEB C[C@@H](OC(=O)c1ccc(C#N)cn1)c1nccs1 96446441 SUBJENZJNWUMTB-MRVPVSSYSA-N 259.290 2.328 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cccs1)C2 253376216 SKOUSHGXBBWDQA-DMDPSCGWSA-N 299.417 2.102 30 40 CEEB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N[C@@H](C)C#N 68925507 UVPBXUAMQAHYGD-VIFPVBQESA-N 286.310 2.270 30 40 CEEB O=S(=O)(OC[C@H]1C2C[C@@H]3C1[C@@H]3C2)c1ccccc1 5049115 CRFZGIBPMJCQMU-WTUGGMQLSA-N 264.346 2.294 30 40 CEEB C=CCN(CC=C)C(=O)c1cccc(C(=O)OC)c1 10291386 JPXZURUMOOYITC-UHFFFAOYSA-N 259.305 2.287 30 40 CEEB N#Cc1nccnc1N1CCC[C@@H](COc2ccncc2)C1 1776007849 HSXHGBCQXAKFJV-CYBMUJFWSA-N 295.346 2.039 30 40 CEEB C=CCOc1c(Cl)cc(CNC[C@H](C)O)cc1OC 6454839 QZCKEZIYMIKTNY-JTQLQIEISA-N 285.771 2.384 30 40 CEEB COc1ccc(C(=O)[C@H](C#N)C(=O)c2ccoc2)cc1 103503155 UVLPTRXXUJLPKM-ZDUSSCGKSA-N 269.256 2.494 30 40 CEEB CCCOc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 16741432 NPROEEYOYHZPAZ-LERPTODRSA-N 281.377 2.081 30 40 CEEB C=C(Br)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 69707861 QCVYPNHAOPMVAF-UHFFFAOYSA-N 299.080 2.411 30 40 CEEB COCCN(C(=O)c1cc(C)no1)c1ccc(C#N)cc1 76040797 PNMGIDUBWSJCLO-UHFFFAOYSA-N 285.303 2.148 30 40 CEEB N#C[C@@H]1COCCN1C(=O)c1ccc(SC(F)F)cc1 76042264 SFWPMRAGEBCMAQ-SNVBAGLBSA-N 298.314 2.366 30 40 CEEB N#Cc1ccc(Nc2ccc3c(c2)CC(=O)N3)nc1 72945557 MVPSLTVVZUDBLF-UHFFFAOYSA-N 250.261 2.191 30 40 CEEB C#CCOC(=O)Cc1csc(-n2c(C)ccc2C)n1 61334108 OUVCVOBTOYNFLB-UHFFFAOYSA-N 274.345 2.270 30 40 CEEB C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)O)[C@@H]3C[C@H]12 31163711 MTIXBBDFRVGBOQ-LTIBUCPLSA-N 250.338 2.291 30 40 CEEB biogenic,in-vitro CCC(=O)N1CCCC[C@@H]1C(=O)[C@H](C#N)c1ccccn1 73088498 FOXNZHNVFZRPRN-TZMCWYRMSA-N 285.347 2.049 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)[C@H]2C[C@H]2C)s1 83150994 YRGZADSNYRWAHS-XRGYYRRGSA-N 274.367 2.061 30 40 CEEB CC(=O)/C(=C/Nc1ccccn1)C(=O)C(F)(F)F 100068253 LBZXQKZRPVNCAV-VURMDHGXSA-N 258.199 2.098 30 40 CEEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2)n1 3155114 UJGMSLJVKGSKLH-MHWRWJLKSA-N 280.335 2.271 30 40 CEEB NC(=S)N/N=C(/c1ccccc1)[C@H]1C2C[C@@H]3C1[C@@H]3C2 5772239 GHRWKAIRQCQQHH-IVZLYAQYSA-N 271.389 2.126 30 40 CEEB CCOc1ccc(N2CCC(=O)N(CCC#N)CC2)cc1 13997067 BUOFLIGQCJMFBF-UHFFFAOYSA-N 287.363 2.038 30 40 CEEB C/C(=N\NC(N)=S)c1cc(C(C)(C)C)ccc1O 5480178 WHDXWWSOGAAXKG-OVCLIPMQSA-N 265.382 2.247 30 40 CEEB C=CCNC(=S)N/N=C/c1ccc(Br)cc1 1804895 YSHKMLXZRKPURT-RIYZIHGNSA-N 298.209 2.433 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)NC(=S)N2 2601623 WTDFWJVWDIAQKI-ZDUSSCGKSA-N 276.336 2.352 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1ccccc1OCCOC 69369832 GYAMGZXBEHWDDU-ZDUSSCGKSA-N 290.363 2.334 30 40 CEEB CC(=O)C(=NNc1ccc(Cl)c([N+](=O)[O-])c1)C(C)=O 586203 GNILXACEHCNWIK-UHFFFAOYSA-N 283.671 2.194 30 40 CEEB CS[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(C)s1 48518240 NJUBRWKFCRNTGP-SSDOTTSWSA-N 279.408 2.453 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccncc2)SC1=S 13214474 HVLHVDQEQVFLBD-NTMALXAHSA-N 262.359 2.469 30 40 CEEB C=CCNC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 4505088 CVZZBDZRAQUATP-GFCCVEGCSA-N 264.712 2.135 30 40 CEEB Cc1cc([C@@H](C#N)C(=O)c2n[nH]c3ccccc23)nc(C)n1 71843143 RDHXYOHOVAWBNI-GFCCVEGCSA-N 291.314 2.460 30 40 CEEB C=CCNC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1 78663310 RXAZVFANZAPEMM-LLVKDONJSA-N 288.269 2.224 30 40 CEEB Cc1cccc(Cn2c(C#N)cc(N)c2N2CCOCC2)c1 225868692 YVLYMXUXCJCFQZ-UHFFFAOYSA-N 296.374 2.135 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COc1ccc(C(C)=O)cc1 44866800 GQXJAQUPZFISTE-MRXNPFEDSA-N 289.375 2.303 30 40 CEEB N#Cc1ccc(NC[C@@H](CO)Cc2ccccn2)c(F)c1 96455813 GZCLRIWTBVUGML-ZDUSSCGKSA-N 285.322 2.355 30 40 CEEB Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)cc12 169810046 LLURNWZFBWCVHT-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB C/N=C1\SCCN1CCOC(=O)NC1CCCCC1 5372423 SHNCQBJWGPYVOF-OWBHPGMISA-N 285.413 2.080 30 40 CEEB CN(C)/C=N/c1nc2nccc(-c3ccccc3)n2n1 18144903 MFQZVJWSSIIUBM-MHWRWJLKSA-N 266.308 2.013 30 40 CEEB CCCCC[C@H]1C[C@H](CC/C(C)=N\NC(N)=S)C(=O)O1 13739500 SSXGUTVJNGFHEM-MJQZAILXSA-N 299.440 2.488 30 40 CEEB CCCSc1ccc(C(=O)[C@@H](C#N)C(=O)NC)cc1 101372599 OWSANBBFGNGWSA-GFCCVEGCSA-N 276.361 2.257 30 40 CEEB Cc1noc(C)c1CNC(=O)Nc1cccc(C#N)c1 60063850 TVILFERHUYPLPH-UHFFFAOYSA-N 270.292 2.485 30 40 CEEB C=CCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1C 51318070 QSWOXWONDRVTMB-UHFFFAOYSA-N 276.727 2.145 30 40 CEEB N#Cc1cccnc1NC[C@@H](CO)Cc1ccc(F)cc1 42103442 RZHCALSMCCFCOV-ZDUSSCGKSA-N 285.322 2.355 30 40 CEEB N#Cc1ccccc1Oc1ccc(C(N)=O)cc1[N+](=O)[O-] 3322408 FHGLQXCQJJVAPA-UHFFFAOYSA-N 283.243 2.358 30 40 CEEB CCOc1ncccc1C(=O)N(CC)C[C@@H](C)C#N 69350309 YWZQOLBONRIBHV-NSHDSACASA-N 261.325 2.102 30 40 CEEB C=CC[C@H](C)NC(=O)N1CCN(CC(F)(F)F)[C@H](C)C1 97230159 LPFIAXSZONRFAA-WDEREUQCSA-N 293.333 2.229 30 40 CEEB CC/N=C(/N)N1CC[C@@H](CSc2ccccc2)C1 95407214 JDVQRWVXHWECMW-GFCCVEGCSA-N 263.410 2.435 30 40 CEEB C#CCN(C)[C@@H](CO)c1cccc(Br)c1 95980928 GVBTXJKVQRANTL-LBPRGKRZSA-N 268.154 2.048 30 40 CEEB CSc1ccc(C)c(C(=O)N[C@H](C#N)[C@@H]2CCOC2)c1 78757237 HVXFSFYSYFGPEB-BXUZGUMPSA-N 290.388 2.375 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cccc(F)c1 72241958 ZVUZDCVKDPOTRI-UKRRQHHQSA-N 290.338 2.037 30 40 CEEB C=CCNC(=O)CN1C(=O)C(C)(C)c2cc(Cl)ccc21 96181625 QMJLHHPLYFIEER-UHFFFAOYSA-N 292.766 2.266 30 40 CEEB C=CCN1CCCC12CCN(c1ncc(F)cn1)CC2 96063182 WAYJZGHBBDUWIO-UHFFFAOYSA-N 276.359 2.237 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)C[C@H]1C=CCC1)CCO2 253374084 LCDBDOVYKZHCNN-HWMZRRJGSA-N 291.391 2.304 30 40 CEEB N#Cc1ccc(I)c(F)c1O 98210946 WLKCBPDAUMJNPP-UHFFFAOYSA-N 263.009 2.008 30 40 CEEB C[C@](C#N)(NC(=O)CNc1cccc(F)c1)C1CC1 30285698 GXVKDOBRXGQFNS-CQSZACIVSA-N 261.300 2.046 30 40 CEEB Cc1ncsc1C(=O)NCc1ccc(C#N)cc1 40541601 MZRUQHFHHKNBFE-UHFFFAOYSA-N 257.318 2.253 30 40 CEEB C=CCNC(=S)NNC(=S)Nc1ccc(C)c(C)c1 7520830 ZMUIFTGHDTVCJM-UHFFFAOYSA-N 294.449 2.155 30 40 CEEB C=CCn1c(C)nnc1SCC(=O)C(C)(C)C 41361446 HBFAEPWFAHFFTG-UHFFFAOYSA-N 253.371 2.480 30 40 CEEB CCNC(=O)c1c(NC(=O)CC#N)sc2c1CCCC2 2703379 BRPCJGOODZHMGE-UHFFFAOYSA-N 291.376 2.229 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCc2ccccc2C1 23220018 AKLAIQVMTDPBAG-KDOFPFPSSA-N 299.418 2.488 30 40 CEEB C#CCOC(=O)Cc1nc(-c2cccs2)oc1C 61387620 GNQXFQJTVXPPDQ-UHFFFAOYSA-N 261.302 2.430 30 40 CEEB C[C@@H](C#N)CN(C)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 57309166 BWVPJMUKXYHZIV-ZANVPECISA-N 278.739 2.262 30 40 CEEB COCCNc1oc(COc2ccccc2C)nc1C#N 1805382 GRFLRVAPGCNLDU-UHFFFAOYSA-N 287.319 2.492 30 40 CEEB C=CCNC(=O)CSc1ncnc2ccccc12 3580127 CQSKTIRAAMABTI-UHFFFAOYSA-N 259.334 2.024 30 40 CEEB COc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cn1 409067874 RNPVOIZZMICQNS-AUWJEWJLSA-N 273.248 2.455 30 40 CEEB C=CCN(CCO)C(=O)N[C@@H]1C[C@@H]1C1CCCCC1 84638118 DSGKCWVHJBFTCQ-ZIAGYGMSSA-N 266.385 2.145 30 40 CEEB C/N=C(/NCc1csc(C2CC2)n1)NCc1ccco1 95958509 NAVLWQSIFYYZDH-UHFFFAOYSA-N 290.392 2.479 30 40 CEEB CSc1ccc(N(C)S(=O)(=O)CCCC#N)cc1 79035360 KPLZMGVJBJZFHW-UHFFFAOYSA-N 284.406 2.478 30 40 CEEB C=C[C@H](C)NS(=O)(=O)c1c(F)cccc1Cl 133043100 ITOZUODJXHHTNS-ZETCQYMHSA-N 263.721 2.332 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1)NC(=S)N2 95801803 UFLOGXMJFGAFPU-ZDUSSCGKSA-N 258.346 2.213 30 40 CEEB CN(C)C(=NCC1CC(OCc2ccccc2)C1)N(C)C 195552721 QFNTYHNSQWDBJK-UHFFFAOYSA-N 289.423 2.461 30 40 CEEB CS(=O)(=O)/N=C(\O)COc1ccc2ccccc2c1 48478913 VIXAVXCDZQWKRV-UHFFFAOYSA-N 279.317 2.135 30 40 CEEB CC(C)=C1C[C@@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O 13326859 TXIKNNOOLCGADE-GBOPCIDUSA-N 252.354 2.214 30 40 CEEB endogenous,in-man CCOC(=O)[C@H]1C/C(=N\O)c2ccc(OC)c(OC)c2C1 17063956 KTUMPXMEEQLUPT-NGPRFVETSA-N 293.319 2.008 30 40 CEEB COc1ccc(/C=N/n2cn[n+](-c3ccc(C)cc3)c2)cc1 162105 SYEKFEXZCUYJSL-WOJGMQOQSA-N 293.350 2.359 30 40 CEEB C=C(C)[C@@H]1CC[C@@]2(C)OC(=O)N(CCOC=O)[C@]12C 4523877 ASZOSDMKUJSSGL-IACUBPJLSA-N 267.325 2.115 30 40 CEEB C[C@@H](NC(=O)Nc1cnn(C)c1)c1ccc(C#N)cc1 76060799 FWEDFZBJPDNNDV-SNVBAGLBSA-N 269.308 2.174 30 40 CEEB N#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1 151675 MFGPRXPCLKNJJM-UHFFFAOYSA-N 258.302 2.359 30 40 CEEB O/C(CCc1cccnc1)=N\c1nc(C(F)(F)F)n[nH]1 36714230 BYHJPSYCTVEYTC-UHFFFAOYSA-N 285.229 2.439 30 40 CEEB CSC(=NS(=O)(=O)c1ccc(N)cc1)SC 4235692 AWFMMWVNDNUFET-UHFFFAOYSA-N 276.408 2.040 30 40 CEEB C[C@@H]1C(=O)N(CC#N)C(=O)N1c1ccc(Cl)cc1 21269305 IBTXRYROMHYQKE-MRVPVSSYSA-N 263.684 2.021 30 40 CEEB CCOC[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccccc1 218022002 QFYHMZXVQMCWOH-KKUMJFAQSA-N 293.388 2.134 30 40 CEEB COc1ccc(N/C=C2\C(=O)C=C(C)OC2=O)c(OC)c1 102842893 FVMURDPDYXOPQG-DHZHZOJOSA-N 289.287 2.029 30 40 CEEB N#Cc1ccc(NC2CCN(C(=O)c3ccoc3)CC2)nc1 24207204 MVSFUBOGFJYPIV-UHFFFAOYSA-N 296.330 2.263 30 40 CEEB COC(=O)CSc1sc(=O)sc1SCC#N 3669693 QZUJBCXLHHFBPY-UHFFFAOYSA-N 293.416 2.051 30 40 CEEB CC(=O)c1ccc[n+](CC(=O)N[C@H](C)c2ccccc2)c1 3251984 LGADUDXDIROKDX-CYBMUJFWSA-O 283.351 2.054 30 40 CEEB N#Cc1ccc(OCCOC(=O)c2ccc(O)cc2)cc1 11078121 MTWNJIODSVOGAN-UHFFFAOYSA-N 283.283 2.500 30 40 CEEB N#C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)[C@H]1CCOC1 69587703 BIRPFPPWSFYHAO-JKSUJKDBSA-N 284.359 2.224 30 40 CEEB N#Cc1ccc(OCC(=O)NOCc2ccccc2)cc1 8096770 OWVFOZPOWAAYCO-UHFFFAOYSA-N 282.299 2.185 30 40 CEEB CC(C)c1nc([C@H]2CCCN(c3nccnc3C#N)C2)no1 72283113 SCCIHFNQVMVGTC-NSHDSACASA-N 298.350 2.239 30 40 CEEB C#CCOCCC(=O)Nc1ccc(O)c(Cl)c1 97236620 RGPDZPIWSUEOPP-UHFFFAOYSA-N 253.685 2.024 30 40 CEEB C#CCNC(=O)NCCCO[C@@H]1CCCc2ccccc21 73997983 WIWRRXAWKOZOME-MRXNPFEDSA-N 286.375 2.403 30 40 CEEB N#C[C@H](NCc1ccccc1)[C@@H](O)c1ccccc1 31760384 CIMNMGSTJUNKKP-HOTGVXAUSA-N 252.317 2.402 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1 229791330 HASCZOCJFIQCNO-JAYUEHISSA-N 280.327 2.218 30 40 CEEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 225858231 NCJXBDQTXXTKPZ-UHFFFAOYSA-N 288.395 2.153 30 40 CEEB C=CCNC(=O)[C@]1(C)CC(c2cccc(F)c2)=NO1 96193025 MRNLACSLEAAYCQ-AWEZNQCLSA-N 262.284 2.011 30 40 CEEB C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccco1 4206042 IYKCZYPIGKLPSM-OVCLIPMQSA-N 278.275 2.317 30 40 CEEB C=CCNC(=O)/C=C/c1cc(OC)c(OC)cc1OC 8316781 QJIMMPCBSRXOSL-VOTSOKGWSA-N 277.320 2.028 30 40 CEEB CCCCCCCCOC(=O)[C@H](C)OC(=O)[C@@H](C)O 1576850 SIXCXGVWPHALCS-NEPJUHHUSA-N 274.357 2.203 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/n2cnc3ccccc32)o1 527391 ZWNLFJDPEKIOMC-VGOFMYFVSA-N 256.221 2.420 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1ccccn1)CCO2 107720712 RCFMMZXBROSYBE-BZUAXINKSA-N 274.364 2.016 30 40 CEEB COc1ccc(OC)c(C(=O)/C=C/c2csnn2)c1 44013597 XKXBQCGANWRJSA-HWKANZROSA-N 276.317 2.451 30 40 CEEB Cn1c(Sc2ccc(C#N)cn2)nnc1-c1ccco1 36398345 JLHFZHKSZCOKEP-UHFFFAOYSA-N 283.316 2.493 30 40 CEEB N#Cc1ccc(NC(=O)CN2CCCCCC2)cc1 6889005 VDFBQKXPYCTJBO-UHFFFAOYSA-N 257.337 2.373 30 40 CEEB N#Cc1ccc(NCCn2c(C3CC3)n[nH]c2=S)nc1 80761198 SGFYKXQAEWGSPU-UHFFFAOYSA-N 286.364 2.197 30 40 CEEB CCCN(C)CCC(=O)N[C@@H](C#N)c1ccc(F)cc1F 71900234 PZOQMGWASAUXBS-AWEZNQCLSA-N 295.333 2.378 30 40 CEEB COC(=O)C1CCN(c2c(C#N)cnc3ccccc23)CC1 97393473 FUGQRSDWVIHADC-UHFFFAOYSA-N 295.342 2.496 30 40 CEEB CCOC(=O)[C@@H]1CCCN(Cc2cc(C#N)ccc2F)C1 95946866 SGBUQLBRZFLBLZ-CYBMUJFWSA-N 290.338 2.472 30 40 CEEB CC/N=C(/NCCOC)N[C@H](C)c1ccc(F)cc1F 78808880 IEERQMQZBWHJTN-SNVBAGLBSA-N 285.338 2.227 30 40 CEEB Cc1ccc(-c2cc3nc(C)c(C#N)c(N)n3n2)cc1 408924046 PUFMBGPTKBHZLN-UHFFFAOYSA-N 263.304 2.467 30 40 CEEB CCCCNC(=S)N/N=C\c1ccc(OC)cc1 33838995 NYUIZBQLOMBDMI-GDNBJRDFSA-N 265.382 2.293 30 40 CEEB N#CC1(NC(=O)CN2CCCc3ccccc32)CCCC1 7587883 RRQLMAPCLGNXRE-UHFFFAOYSA-N 283.375 2.392 30 40 CEEB C#CC[C@H](OC(=O)c1ccc(N(C)C)nn1)C(C)(C)C 97103245 DBQKAIGTVNDHHU-LBPRGKRZSA-N 275.352 2.137 30 40 CEEB Cn1c([N+](=O)[O-])cnc1CSc1ccc(C#N)cc1 13211675 QRJJJOHYJNDPRS-UHFFFAOYSA-N 274.305 2.492 30 40 CEEB Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N\O 17420368 UCHJWUYKBDWOMC-FYWRMAATSA-N 255.233 2.384 30 40 CEEB Cc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1 18036434 SOHFVFXITPDEDK-YBEGLDIGSA-N 274.345 2.393 30 40 CEEB COc1ccc(-c2c(C#N)c(N)nc(S)c2C#N)cc1 18207240 ZYLUJIUASPPJEP-UHFFFAOYSA-N 282.328 2.371 30 40 CEEB N/C(=N\OC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 4300059 HYDWELMUBARXBP-UHFFFAOYSA-N 291.288 2.134 30 40 CEEB C#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1 209245656 QREKGPHPIGGKCE-FLIBITNWSA-N 275.354 2.187 30 40 CEEB N#Cc1cccnc1NCCCNc1ncccc1C#N 30517109 RQTSALXSIDBJBS-UHFFFAOYSA-N 278.319 2.134 30 40 CEEB CC[C@](C)(C#N)NC(=O)Cc1noc2ccccc12 40357296 PEKPELQHNSSNFB-CQSZACIVSA-N 257.293 2.179 30 40 CEEB C#CCNC(=O)[C@H](C)Nc1ccc(OC(F)(F)F)cc1 20368387 PXPDLOCLQDYIPM-VIFPVBQESA-N 286.253 2.135 30 40 CEEB COc1ccccc1-c1nnc(SCC#N)n1C 4130567 CHTRMJMDMTZFSX-UHFFFAOYSA-N 260.322 2.106 30 40 CEEB CNC(=S)N/N=C/c1nccc(-c2ccccc2)c1C 6483649 MXPFDRYYECUYSO-VCHYOVAHSA-N 284.388 2.485 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)C[C@@H](c1ccccc1)C(F)(F)F 102766096 QOIBTGHHHBATPB-QWRGUYRKSA-N 298.264 2.177 30 40 CEEB CN/C(S)=N/N=C/c1ccc(OC(C)C)cc1 11990339 YCTRWPHBSYOBAE-RIYZIHGNSA-N 251.355 2.313 30 40 CEEB O=c1[nH]c(N/N=C/c2cccs2)nc2ccccc12 27692405 LPBQIVYLPZWQRG-RIYZIHGNSA-N 270.317 2.431 30 40 CEEB COc1ccc(C(=O)Cc2ccccc2C#N)cn1 43210654 HNFDJSSNOOEUGC-UHFFFAOYSA-N 252.273 2.387 30 40 CEEB C=CCNC(=O)c1cc(-c2ccc(OC)cc2)no1 4060141 UNXTUQCZSNOERM-UHFFFAOYSA-N 258.277 2.266 30 40 CEEB N#Cc1ccccc1Cn1nnc(-c2ccccc2)n1 7005535 ULCDWPKLEZCUBU-UHFFFAOYSA-N 261.288 2.260 30 40 CEEB Cc1cc(C)n(-c2ccc(N3CCC(C#N)CC3)nn2)n1 96413691 GKZRFMIENGTXMM-UHFFFAOYSA-N 282.351 2.019 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)C(C)C)cc1N(C)C 84185460 KCVWQTUHGKTKOM-UHFFFAOYSA-N 284.381 2.362 30 40 CEEB N#Cc1ccccc1CN1CCCC[C@@H]1Cn1cncn1 71876165 YUOVASNNJLCHEV-MRXNPFEDSA-N 281.363 2.204 30 40 CEEB COC[C@](C)(C#N)NC(=O)c1scnc1C1CCCC1 97115692 ZZGBJPZLAVAZBZ-AWEZNQCLSA-N 293.392 2.459 30 40 CEEB CC(C)=CCC[C@@H](C)C/C=N/N1CC(=O)NC1=O 78739086 FAKJIXZWOLEFPI-GYBQTFJISA-N 251.330 2.297 30 40 CEEB COCc1cc(NC[C@@H](C)C#N)nc(C(C)(C)C)n1 95973008 NKNFTNYUFMZYTC-JTQLQIEISA-N 262.357 2.492 30 40 CEEB C=CCN1CC[C@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1 96184367 GCGFNGYMXMZFSO-HOTGVXAUSA-N 281.359 2.033 30 40 CEEB C=CCNc1nn(-c2ccc(Cl)cc2)nc1C#N 256047336 LYGNDFKXPBHQEU-UHFFFAOYSA-N 259.700 2.390 30 40 CEEB N#C[C@@H]1CNC[C@H]1c1ccc(Br)cc1 260428519 YLMNQDCQDBVXNW-KOLCDFICSA-N 251.127 2.276 30 40 CEEB COCc1ccccc1NCC(=O)N[C@@](C)(C#N)C1CC1 55848961 MVKFVCQRNXAEEX-INIZCTEOSA-N 287.363 2.053 30 40 CEEB C/C(=N/Nc1ccc([N+](=O)[O-])cn1)c1ccccn1 5412389 SWOMVYFEOHILAE-DHDCSXOGSA-N 257.253 2.221 30 40 CEEB C=CCOc1ccc(C(=O)N2CCO[C@H](C)C2)cc1OC 40477927 BHSLZEASFYZCSA-GFCCVEGCSA-N 291.347 2.121 30 40 CEEB N#Cc1ccc(NCCOc2ccc3c(c2)OCO3)nc1 40555541 ROJQBTHFQOGZSX-UHFFFAOYSA-N 283.287 2.173 30 40 CEEB O=C(N1CCCC1)C(F)(F)C(F)(F)C(F)(F)F 1869745 CIAFXLYUEVKNBA-UHFFFAOYSA-N 267.144 2.442 30 40 CEEB N#Cc1ccccc1CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 101506849 PRIJRDLGRZBFAH-ZIAGYGMSSA-N 266.300 2.009 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2sccc2C)C(=O)O1 102500600 NQMXWAOKSRLKGA-OOPCZODUSA-N 276.313 2.285 30 40 CEEB C=C(Cl)CN1CCN(Cc2cn3ccccc3n2)CC1 54614373 LEBIKAWNFIFQRN-UHFFFAOYSA-N 290.798 2.204 30 40 CEEB CC(C)(C#N)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 54865630 LLXREGBHVABLKX-RMKNXTFCSA-N 297.402 2.394 30 40 CEEB CC(C)(C)OC(=O)N[C@H]1CCN(C[C@@H](C#N)CCC#N)C1 110588725 BUZDEDNRBJZCRP-OLZOCXBDSA-N 292.383 2.029 30 40 CEEB COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1F 58244659 KOFAISONUJOLBK-HWKANZROSA-N 260.268 2.464 30 40 CEEB Sc1nnc(-c2ccccn2)n1/N=C/c1ccco1 13115257 LRTCEGYIQOZDHH-RIYZIHGNSA-N 271.305 2.104 30 40 CEEB O=C(O)C[n+]1c(Cc2ccccc2)[nH]c2ccccc21 6252273 YGQSPVGSEYRMNB-UHFFFAOYSA-O 267.308 2.131 30 40 CEEB Cn1nccc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 6827495 HWSAFHGOEMPFRO-AATRIKPKSA-N 257.249 2.224 30 40 CEEB CCOC(=O)C(C(=O)C(F)(F)F)=C1SCCS1 62716043 NNUNQPJCDKPUQF-UHFFFAOYSA-N 286.296 2.373 30 40 CEEB Cc1ccc(C(N)=O)cc1OCCOc1cccc(C#N)c1 96007395 GNUDFBGEMQZHBQ-UHFFFAOYSA-N 296.326 2.423 30 40 CEEB N#Cc1cccnc1N[C@@H]1CCO[C@]2(CCSC2)C1 95426393 KHQWNNHJJPLRNL-TZMCWYRMSA-N 275.377 2.420 30 40 CEEB CN(CCC#N)[C@H](CO)c1cccc(Br)c1 95980927 RQPJALONUXMENU-GFCCVEGCSA-N 283.169 2.328 30 40 CEEB CC1=CC(=O)C=C/C1=N/OC(=O)c1ccc(F)cc1 33297552 PFOUACIXPJSYMA-SSZFMOIBSA-N 259.236 2.424 30 40 CEEB N#CC1(C(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)CC1 49510352 DYFDJEHWVKZBSY-UHFFFAOYSA-N 297.358 2.094 30 40 CEEB C=C(Cl)CN(C)[C@H](C(N)=O)c1cccc(F)c1 96483331 PAAIVLXNOWITIQ-NSHDSACASA-N 256.708 2.036 30 40 CEEB CC(C)(C)OC(=O)N1CCC[C@H](COC[C@@H]2CO2)C1 95095865 UIBJRERBHFCXKB-NWDGAFQWSA-N 271.357 2.049 30 40 CEEB CCOCCC1(CNC(=O)c2cc(C#N)cn2C)CCC1 95967427 BDOLRYXCOUCEQQ-UHFFFAOYSA-N 289.379 2.223 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc(-c2ncn(C)n2)cc1 161367181 RYCDIFKGHJKUGC-NSHDSACASA-N 298.350 2.248 30 40 CEEB NC(=S)N/N=C/C1=C(Cl)c2ccccc2C1 6576092 OCRRMOLLRLXMRI-MKMNVTDBSA-N 251.742 2.012 30 40 CEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)C[C@H]1c1ccccc1 36556723 QWNMDOMUHSIIFH-JLJPHGGASA-N 288.343 2.230 30 40 CEEB CN(CCC#N)C(=O)CN1CCC[C@H]1c1ccsc1 46088727 GSJHLMAMIWUAJT-ZDUSSCGKSA-N 277.393 2.257 30 40 CEEB O=C1N[C@H](c2cccs2)C(C(=O)c2ccco2)=C1O 4901709 UHBLHEILWTWROQ-SNVBAGLBSA-N 275.285 2.207 30 40 CEEB CC[C@@H](C)C(=O)[C@@H](C#N)C(=O)NCCc1ccccc1 102810493 YNLDKCMSLIUWQU-TZMCWYRMSA-N 272.348 2.100 30 40 CEEB N#Cc1c(COc2ccccc2C(N)=O)cn2ccccc12 12895965 HFFQSKARZIXLHL-UHFFFAOYSA-N 291.310 2.489 30 40 CEEB Cc1[nH]c2ncnc(NC(=O)c3ccc(C#N)cn3)c2c1C 96008862 KSMQCENTTJEBMP-UHFFFAOYSA-N 292.302 2.094 30 40 CEEB N#Cc1ncn(Cc2ncc(-c3ccccc3)o2)c1C#N 97235146 FSKLXCXYNANRPU-UHFFFAOYSA-N 275.271 2.330 30 40 CEEB C=C(Cl)C[S@](=O)Cc1cccc(C(=O)N(C)C)c1 95957226 AEEKMFUGDCKSRG-GOSISDBHSA-N 285.796 2.390 30 40 CEEB N#CC1(NC(=O)CSc2cnccn2)CCCCCC1 74792526 YQCJLAXYWNFQLO-UHFFFAOYSA-N 290.392 2.301 30 40 CEEB CC(=O)N[C@@H]1CCCN(c2c(Cl)cccc2C#N)C1 89954662 WLXCOBWSNSXQAW-GFCCVEGCSA-N 277.755 2.317 30 40 CEEB CC(=O)c1ccc(CNc2ccc(C#N)cn2)nc1C 96485708 FXXHNTGDVDUTAH-UHFFFAOYSA-N 266.304 2.471 30 40 CEEB CC(C)CC(=O)NCC#CCN1CCc2ccccc2C1 70641591 NVIZZHOQRGDSBZ-UHFFFAOYSA-N 284.403 2.210 30 40 CEEB Cn1c(CO)nc2cc(/N=C/c3ccc(O)cc3O)ccc21 198846 JMBLHIRZQMPQTE-CAOOACKPSA-N 297.314 2.227 30 40 CEEB COc1ccc(CC/N=C2\CCCN2C)cc1OC 2012303 WRJDCGFHAICFLO-FOCLMDBBSA-N 262.353 2.370 30 40 CEEB in-man C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 4321046 QIAUZMVDMHVOGB-UUVVRFTPSA-N 296.326 2.196 30 40 CEEB N=C(N)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 5675954 AWCCEPPXRGURJT-FRKPEAEDSA-N 262.700 2.417 30 40 CEEB CC[C@@H](C)n1ccc(B2OC(C)(C)C(C)(C)O2)n1 203599982 FCNTXUTXODWOAD-SNVBAGLBSA-N 250.151 2.153 30 40 CEEB Cc1n[nH]c(=S)n(/N=C/c2ccc(Cl)cc2)c1=O 8228394 DLPJKNYDPHJVPI-AWNIVKPZSA-N 280.740 2.145 30 40 CEEB C=CCOc1ccc(Cl)cc1/C=C1\NC(=S)NC1=O 5382804 JGTNWRDCCQGKMY-YFHOEESVSA-N 294.763 2.250 30 40 CEEB Nc1ccccc1N/C=C1/C(=O)Oc2ccccc2C1=O 104268317 UYVKOAYPFTVSIG-PKNBQFBNSA-N 280.283 2.367 30 40 CEEB C/N=C1/S/C(=C\c2ccccc2OCC#N)C(=O)N1C 59105244 NYZSGNCAHJWSDI-GWYNYPBQSA-N 287.344 2.121 30 40 CEEB CCc1nnsc1C(=O)Nc1ccc(C#N)cc1 24765406 LJSDFMLUSZTKGL-UHFFFAOYSA-N 258.306 2.224 30 40 CEEB C#CCNC(=O)c1ccccc1SCc1noc(C)n1 43614769 LMADPUGBXDLGRB-UHFFFAOYSA-N 287.344 2.033 30 40 CEEB C[C@H]1CCc2c(sc3nc(CC#N)[nH]c(=O)c23)C1 3276817 DTZPAZOQQCABIG-ZETCQYMHSA-N 259.334 2.175 30 40 CEEB COC(=O)C1(NC(=O)c2cccc(C#N)c2)CCCCC1 12763665 WOUSPCXLLVOIEJ-UHFFFAOYSA-N 286.331 2.164 30 40 CEEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1O 409107970 UNDXDAMSYCYVLE-OVCLIPMQSA-N 288.263 2.150 30 40 CEEB C=C[C@@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCCCO 14616229 MLGPZCOVWKAPPH-OZNDBLHSSA-N 290.403 2.180 30 40 CEEB biogenic C[C@H]1Cc2ccccc2N1CC(=O)N[C@@](C)(C#N)C1CC1 6982624 VWQSSGKBGCFXOF-SJCJKPOMSA-N 283.375 2.246 30 40 CEEB C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC#N 7296067 ZXXBCMXQGNVMCD-MRVPVSSYSA-N 266.278 2.142 30 40 CEEB Cc1ccc(NC(=O)COc2ccccc2C#N)nc1 19814314 GGIJIBQWUVDLMJ-UHFFFAOYSA-N 267.288 2.279 30 40 CEEB C/N=C(\NC)NCc1ccnc(OC2CCC(C)CC2)c1 73279759 GWEHPZRMPCASGJ-UHFFFAOYSA-N 290.411 2.334 30 40 CEEB N#Cc1c[nH]c2ccc(I)cc2c1=O 20477996 CNKWXTMFDVZLQN-UHFFFAOYSA-N 296.067 2.004 30 40 CEEB CCc1cc(-n2cccn2)ncc1B1OC(C)(C)C(C)(C)O1 299738093 NJRBXUFFINASHQ-UHFFFAOYSA-N 299.183 2.129 30 40 CEEB CCCCCCCCNC(=O)C(=O)NCc1ccco1 298131510 XYOYRIPCCLIICA-UHFFFAOYSA-N 280.368 2.373 30 40 CEEB N#Cc1ncn(-c2cccc(Br)c2)c1C#N 95915573 QVSIEUATIPQEKA-UHFFFAOYSA-N 273.093 2.378 30 40 CEEB Cc1ccc2nc(C)c(/C(O)=N/S(C)(=O)=O)cc2c1 42279551 PWDFESWAKMUFBN-UHFFFAOYSA-N 278.333 2.116 30 40 CEEB Cc1nn(C)c2sc(C(=O)N(C)C3(C#N)CCC3)cc12 49314047 QQBGZJYPHHQORM-UHFFFAOYSA-N 288.376 2.462 30 40 CEEB CC1(C)OB(c2cccc(OCCF)c2)OC1(C)C 309641489 UAWJVIIFFNAEPJ-UHFFFAOYSA-N 266.121 2.334 30 40 CEEB C/C(=C1\C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCCC[C@@H]1CO 4061138 LNJMSBWEFNIFET-GZCQBVDFSA-N 263.381 2.352 30 40 CEEB biogenic N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCCC3 32941 IYFCYRVXKSWZHF-UHFFFAOYSA-N 266.226 2.499 30 40 CEEB C#CCOCC1CCN(C(=O)c2cccc(C#N)c2)CC1 49028803 IKDNFFJSKWXEGT-UHFFFAOYSA-N 282.343 2.060 30 40 CEEB Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl 3450878 YRPXORNKBZLUBB-UHFFFAOYSA-N 271.711 2.354 30 40 CEEB CNC(=S)N/N=C1\C(O)=Nc2ccc(C(C)C)cc21 102399436 DPAVRKJSXSUXFH-UHFFFAOYSA-N 276.365 2.210 30 40 CEEB C[C@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1 411685 MSOUYIUVVDCPNH-ZJELKQJVSA-N 290.344 2.324 30 40 CEEB CC(=O)c1c(C)cc(C)c(Cn2cnc(C#N)n2)c1C 21914457 UEGZJXNQBSSSJX-UHFFFAOYSA-N 268.320 2.326 30 40 CEEB CC[C@H](C)N(C)S(=O)(=O)Cc1ccccc1C#N 37110487 OUYYITNOCRYJFN-NSHDSACASA-N 266.366 2.118 30 40 CEEB in-vitro O=C1Nc2cc(N3CCCC3)ccc2/C1=N/N1CCCCC1 43913485 DPQQQYPUPYWCMX-UHFFFAOYSA-N 298.390 2.429 30 40 CEEB CCCc1nc(Cn2nc(C)c(C)c(C#N)c2=O)cs1 49493168 DLOMQKOJDUTJMY-UHFFFAOYSA-N 288.376 2.189 30 40 CEEB COc1ccccc1C/C(N)=N/OC(=O)C(C)(C)C 4685112 LNORDVOXAYIJOM-UHFFFAOYSA-N 264.325 2.099 30 40 CEEB C#CCOC(=O)c1ccc(OCC(F)(F)C(F)F)nc1 71803818 AAZJRCZCBPEVLE-UHFFFAOYSA-N 291.200 2.151 30 40 CEEB N#C[C@H](C(=O)c1ccnc(-n2ccnc2)c1)c1ccccn1 97097865 PNZYZBUKAKUHAU-ZDUSSCGKSA-N 289.298 2.152 30 40 CEEB C=CCNC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 20107332 NCBKPZCYFHDGHD-SNVBAGLBSA-N 281.377 2.487 30 40 CEEB C=CCCC(=O)NC[C@@](O)(c1ccccc1)C1CC1 70965730 BYSYWOOAAULKKC-MRXNPFEDSA-N 259.349 2.367 30 40 CEEB C#CCn1c(=O)ccc2c(Br)cccc21 85398478 MGDJCUOLVGUXAG-UHFFFAOYSA-N 262.106 2.397 30 40 CEEB CCOC(=O)CCCC(C#N)(C#N)CCCC(=O)OCC 95933589 ZDVJFUYKTROELE-UHFFFAOYSA-N 294.351 2.487 30 40 CEEB C[C@@H](NCCC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCCO1 97374222 HQYXCQOAIAYHIN-DOMZBBRYSA-N 287.363 2.044 30 40 CEEB C=CCN(Cc1ccccc1)[C@@]1(C)CCS(=O)(=O)C1 575423235 ZNFOFZYEUKORMG-HNNXBMFYSA-N 279.405 2.252 30 40 CEEB COc1ccc(NC(=O)[C@H]2CCCN2CCC#N)cc1 49332797 WZERMHABOXWDBW-CQSZACIVSA-N 273.336 2.012 30 40 CEEB C#CCN1CCC(C(=O)N[C@@H]2CCc3ccccc32)CC1 57153039 UMVQRCYGJBXJQM-QGZVFWFLSA-N 282.387 2.135 30 40 CEEB CCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[C@]1(C)CO1 552255 WORLUFCJBDDLJK-GBXSZLQWSA-N 277.276 2.365 30 40 CEEB CCOC(=O)[C@@]1(CC)O[C@@H]1c1ccc(OC)cc1 295426 NMSHFORAZXENHQ-OCCSQVGLSA-N 250.294 2.478 30 40 CEEB biogenic N#Cc1c(F)cccc1NCc1nnc2ccccn12 60991792 SNOFEKJKNBLOAU-UHFFFAOYSA-N 267.267 2.352 30 40 CEEB Cn1ncc2c1CCC[C@@H]2Nc1ccc(C#N)cn1 25567383 FTIZIPWXSWLBBA-LBPRGKRZSA-N 253.309 2.176 30 40 CEEB Cc1nnc(NC(=O)/C=C/c2ccc(C#N)cc2)s1 10214307 RPJOHGBIRCXBLM-VOTSOKGWSA-N 270.317 2.370 30 40 CEEB O=C(O)CSc1cc[n+](CC(=O)c2ccccc2)cc1 2171224 NMKBZRAJYPQWOV-UHFFFAOYSA-O 288.348 2.034 30 40 CEEB N#Cc1ccc(NCc2cccnc2-n2cccn2)nc1 36394455 IJQQWEUUHQHZIJ-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB COc1cc(/C=C2/CCc3c(cnn3C)C2=O)ccc1O 96307351 XPPZZPWSQCSWCA-XFFZJAGNSA-N 284.315 2.347 30 40 CEEB CCN(CC#N)C(=O)[C@@H](C)OC1CCCCCC1 89960941 XEZDBWNSZHSJCQ-GFCCVEGCSA-N 252.358 2.486 30 40 CEEB CCCCCN1CC(=O)N[C@H]1c1ccc(C#N)cc1 97235765 SXTANWRVUOEYGV-OAHLLOKOSA-N 257.337 2.179 30 40 CEEB N#C[C@@H]1CCC[C@@H](N[C@H]2c3ccccc3C[C@H]2O)C1 185883060 FOWXPBCKEJPSNW-CUBALJKWSA-N 256.349 2.317 30 40 CEEB CC[C@H](/C(=N/O)c1ccccc1)S(=O)(=O)CC 96524590 ROEHVSHJQLLRHR-GXZRWPEMSA-N 255.339 2.078 30 40 CEEB Cc1cnn(C[C@H]2CCCN2c2ncccc2C#N)c1 70007922 JOKYVCSNUXGEFL-CQSZACIVSA-N 267.336 2.127 30 40 CEEB NC(=S)N/N=C/c1ccc(-c2ccc(F)cc2F)o1 166570165 MOMKXWFFNKQBRY-OMCISZLKSA-N 281.287 2.392 30 40 CEEB CC(=O)[C@H]1[C@@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C 5712898 CLGNSQRSVORXGC-AEKWLRTRSA-N 283.327 2.451 30 40 CEEB COC(=O)CN/C=C\C(=O)c1ccc(Cl)cc1Cl 13066027 FTXTTWOGYWBEKE-PLNGDYQASA-N 288.130 2.452 30 40 CEEB COCOc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1 209810017 AFVKGNAATYMYBB-UHFFFAOYSA-N 278.157 2.277 30 40 CEEB Cc1sc(NC(=O)CN2CCCC2)c(C#N)c1C 160375 AQMMNIMKHJDYHF-UHFFFAOYSA-N 263.366 2.271 30 40 CEEB C[C@@H](C#N)NC(=O)Cc1csc(C(C)(C)C)n1 69415675 YYMNATDINBEWCE-QMMMGPOBSA-N 251.355 2.011 30 40 CEEB CCN(CC)CCN/C(C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C 100750473 HMZRNYBGQGZTGX-PVSIZGGZSA-N 264.413 2.437 30 40 CEEB biogenic C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc2c(c1)CCO2 58282040 RSXMLQKTMXLDIH-FUEXJSSKSA-N 270.332 2.253 30 40 CEEB CC(=O)Nc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1 6672159 OWLPKELFLFPJDN-CXUHLZMHSA-N 283.335 2.498 30 40 CEEB C=CCNc1nnc(S[C@@H](C)C(=O)N2CCCC2)s1 5784010 JAFBAXAMVALFBL-VIFPVBQESA-N 298.437 2.239 30 40 CEEB N#Cc1ccc(OCC(=O)Nn2cnc3ccccc32)cc1 9378214 VAZFBYCDBDAGLM-UHFFFAOYSA-N 292.298 2.057 30 40 CEEB N#Cc1cc(C(F)(F)F)ccc1N1CC(C(=O)O)C1 71173442 JQKVSQIBSCLTQB-UHFFFAOYSA-N 270.210 2.098 30 40 CEEB C/N=C(/NCCc1ccccc1)NCc1nc(C)cs1 72271950 YAMDNBVZVGDCON-UHFFFAOYSA-N 288.420 2.359 30 40 CEEB C#CCOC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1 76845030 PVAGXUAAHXNZIS-UHFFFAOYSA-N 273.332 2.139 30 40 CEEB Cc1nc([C@@H]2CCCN(c3ccc(C#N)cn3)C2)no1 72279215 QQYRSCHTRLDDGC-GFCCVEGCSA-N 269.308 2.029 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cccc(F)c1 72241961 ZVUZDCVKDPOTRI-ZFWWWQNUSA-N 290.338 2.037 30 40 CEEB Cc1ccc(C#N)cc1S(=O)(=O)/N=C(\O)[C@H]1C[C@@H]1C 79355790 NLPGEPFULXIZDV-ONGXEEELSA-N 278.333 2.168 30 40 CEEB Cc1ccc(C)c(CC(=O)NC2(C#N)CCOCC2)c1 60225283 GTAIRJYYKGURPK-UHFFFAOYSA-N 272.348 2.035 30 40 CEEB Cn1c(/C=C2/SCCN2C(=O)CC#N)nc2ccccc21 225238118 YGYHLXHIMIOBNI-XNTDXEJSSA-N 298.371 2.361 30 40 CEEB N#Cc1ccc(O)c(NC(=O)CCc2ccccn2)c1 96450037 JYQSELQDNBQSFN-UHFFFAOYSA-N 267.288 2.230 30 40 CEEB COc1ccc(C#N)cc1COc1c(C)nn(C)c1C 92315904 HVGIDTOMOZIMEA-UHFFFAOYSA-N 271.320 2.496 30 40 CEEB Cn1nccc1C(=O)/C=C/c1nc2ccccc2[nH]1 95116846 UILABDCEZUUOSF-VOTSOKGWSA-N 252.277 2.193 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C/NCc2ccco2)cc1 255187258 CITGNCOGFUEPEM-UHFFFAOYSA-N 278.333 2.095 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2cccc3nc[nH]c23)cc1 110194 QONQONKGVMZIRS-UHFFFAOYSA-N 298.327 2.235 30 40 CEEB N#Cc1ccc(CSc2nnc(N)n2C2CC2)cc1 31452694 CAKGINNDEUDJCQ-UHFFFAOYSA-N 271.349 2.359 30 40 CEEB N#Cc1ccc(COc2ccc(-n3cnnn3)cc2)c(F)c1 11423618 FBXLWUKDKJECJL-UHFFFAOYSA-N 295.277 2.252 30 40 CEEB CN1C(=O)[C@@](c2ccccc2)([N+](=O)[O-])C(=O)c2ccccc21 3138513 VFHYBKRZXDGUDB-INIZCTEOSA-N 296.282 2.018 30 40 CEEB C=CCNC(=O)c1ccccc1NC(=O)c1ccoc1 21836701 QGJHACFXFLQAAO-UHFFFAOYSA-N 270.288 2.448 30 40 CEEB CCC(C)(C)NC[C@H](O)COc1ccccc1C#N 33852261 MMKLQZPUMDLVHF-ZDUSSCGKSA-N 262.353 2.076 30 40 CEEB in-man Cn1ccnc1SCC(=O)NC1(C#N)CCCCCC1 25060777 WEQZPNIBWBXMSN-UHFFFAOYSA-N 292.408 2.245 30 40 CEEB Cc1nn(CCCOc2ccccc2)c(=O)c(C#N)c1C 8251560 WFMRXERWAYWZEE-UHFFFAOYSA-N 283.331 2.201 30 40 CEEB CN1C(=O)/C(=N\Nc2cccc(C(=O)O)c2)c2ccccc21 13337335 WBWXCNPCFYMPMN-JXAWBTAJSA-N 295.298 2.177 30 40 CEEB CC(C)[C@H](NCC(=O)NCCC#N)c1ccccc1 27369167 ARIPWRSDOOABHV-HNNXBMFYSA-N 259.353 2.003 30 40 CEEB C=CCN1CCCN(c2ccc(C(=O)O)cc2)C1=O 15414056 ZKIVTGPLWVDJKF-UHFFFAOYSA-N 260.293 2.203 30 40 CEEB CNC(=O)c1cccc(C(=O)[C@@H](C#N)c2nc(C)cs2)c1 76764232 AWVHCRWXCQZZIY-GFCCVEGCSA-N 299.355 2.301 30 40 CEEB Cc1n[nH]c(/N=C(\O)[C@H](C)N2CCc3ccccc3C2)n1 75142316 CLNSOTJGPQFVNG-JTQLQIEISA-N 285.351 2.148 30 40 CEEB C[C@H](Sc1cccc(C#N)c1)C(=O)NC[C@@H]1CCCO1 96467349 DYAWKTBGHBKRTF-AAEUAGOBSA-N 290.388 2.334 30 40 CEEB C[C@H]1C[C@@H](Sc2ccc(C#N)cc2F)C(=O)O1 96424952 BTCHJPFFDDWNKK-WRWORJQWSA-N 251.282 2.493 30 40 CEEB CN(/N=C/c1ccccc1)c1nnnn1-c1ccccc1 6375564 CYOYUFJLYRRYKW-FOWTUZBSSA-N 278.319 2.133 30 40 CEEB CC1(C)OB(c2cnc(-c3ccccc3)[nH]2)OC1(C)C 306899758 KMKHSXZYPWWBMS-UHFFFAOYSA-N 270.141 2.376 30 40 CEEB C[C@H]1CN(CCOc2cccc(C#N)c2)[C@H](C)CO1 35784615 LWGBDWPMDGCLRC-OLZOCXBDSA-N 260.337 2.046 30 40 CEEB COCc1cc(C)nc2sc(/C(C)=N/N)c(N)c12 4708431 QAQCUDYYNHADLF-FRKPEAEDSA-N 264.354 2.016 30 40 CEEB Cc1cc(O)c2c(c1)C(=O)C=C(Br)C2=O 1637808 JTXZJKMQLWGQLZ-UHFFFAOYSA-N 267.078 2.358 30 40 CEEB COc1cc(/C=N/O)ccc1OCc1cccnc1 32824472 QWRZOIMPFIKEMI-CXUHLZMHSA-N 258.277 2.477 30 40 CEEB COc1cc(C#N)ccc1O[C@H](C)c1nc(C)no1 32905985 PFTNZRBNUPAQKA-MRVPVSSYSA-N 259.265 2.398 30 40 CEEB CS(=O)(=O)/N=C(\O)CCc1ccc(Cl)cc1 48480389 SUFORFMFDNRBFO-UHFFFAOYSA-N 261.730 2.189 30 40 CEEB CC#CCOc1cccc(NC(=O)c2cnn(C)c2)c1 97144600 NEVZDUHYAHRPPX-UHFFFAOYSA-N 269.304 2.075 30 40 CEEB C#CCOc1ccc(N(C)C(=O)CC2(O)CCCC2)cc1 73477033 UFHOVJFSGXNXRD-UHFFFAOYSA-N 287.359 2.357 30 40 CEEB N#Cc1ccc(F)c(CN2CCn3c(nnc3C3CC3)C2)c1 78788145 YRUJNSKGNNBGJH-UHFFFAOYSA-N 297.337 2.182 30 40 CEEB C=CCCS(=O)(=O)Nc1ccc(OC)c(OC)c1 79107999 YYUIBBGWWHCBTB-UHFFFAOYSA-N 271.338 2.022 30 40 CEEB Cc1cccc(NC(=O)CN(C)c2ccc(C#N)nn2)c1C 89686650 VZAUKFBUPSGVJJ-UHFFFAOYSA-N 295.346 2.040 30 40 CEEB COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 71279365 WNJOHUPIJYXZOF-UHFFFAOYSA-N 287.363 2.413 30 40 CEEB COc1ccc(NC(=O)[C@](C)(OC)C2CC2)c(C#N)c1 225812743 QMXXGPKPGLBMJN-OAHLLOKOSA-N 274.320 2.320 30 40 CEEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(Cl)cc1F 96471927 HTLXKJXNVDRJQN-UHFFFAOYSA-N 278.674 2.134 30 40 CEEB C/C(=N/NC(N)=S)c1ccc2c3c(cccc13)CC2 4066124 MLZIUDCSNQWUGM-MFOYZWKCSA-N 269.373 2.496 30 40 CEEB C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1 2270595 OVGITVAQYFKGHS-QINSGFPZSA-N 296.326 2.353 30 40 CEEB C=CCNC(=S)Nc1cccc(N2CCCC2=O)c1 18167936 QXEZSZZPYZHAHH-UHFFFAOYSA-N 275.377 2.286 30 40 CEEB C=C(C)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O 1888890381 IIXNUMFTDHJKBN-UHFFFAOYSA-N 296.330 2.167 30 40 CEEB CC(C)(C)NC(=O)[C@@H]1CCN(Cc2ccc(C#N)cc2)C1 1889085253 TVSZWRCQMUNJKI-OAHLLOKOSA-N 285.391 2.295 30 40 CEEB C=C(C)CN1CCC(NC(=O)c2ccc(C)o2)CC1 51097338 LHMYLVMYEFDDHT-UHFFFAOYSA-N 262.353 2.358 30 40 CEEB CCOc1ccc(NC(=O)C[n+]2ccccc2)cc1 4129531 HAGWPCJJGNBSSV-UHFFFAOYSA-O 257.313 2.012 30 40 CEEB CCCOc1ccc(/C(C)=N\NC(N)=S)cc1 4792783 NGWCVECNZVCLIL-ZROIWOOFSA-N 251.355 2.033 30 40 CEEB C=CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)CN2C1=S 486064 ZWJCXTRLASBHSD-CQSZACIVSA-N 297.383 2.208 30 40 CEEB biogenic N#CC1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCC1 89873013 RHJHZNVYXDXPGF-UHFFFAOYSA-N 281.315 2.094 30 40 CEEB CCC[C@@]1(C)NC(=O)N(Cc2ccccc2C#N)C1=O 47202757 FCLRNBGTOIXXLU-OAHLLOKOSA-N 271.320 2.169 30 40 CEEB N#CCSCC(=O)N1CC[C@@H]2CCCC[C@H]2C1 42381137 JQDZWELZGNZJEG-RYUDHWBXSA-N 252.383 2.282 30 40 CEEB CC(C)N1CC[C@H](CNC(=O)Nc2cccc(C#N)c2)C1 58203178 DHKWCOAPJQMSIH-CQSZACIVSA-N 286.379 2.410 30 40 CEEB Oc1nc(N/N=C/c2cccnc2)nnc1-c1ccccc1 4158767 SWEBMJLCGYGSIM-LICLKQGHSA-N 292.302 2.085 30 40 CEEB N#Cc1c(Cl)nsc1N1CCCN2CCC[C@H]2C1 71899492 FFRGTDPFDGHWFV-VIFPVBQESA-N 282.800 2.343 30 40 CEEB Cc1cccc(C)c1C/C(O)=N/S(=O)(=O)CCCC#N 97147618 HOWKGEQKYPPCMD-UHFFFAOYSA-N 294.376 2.436 30 40 CEEB Cc1ccccc1CC(=O)NC1(C#N)CCSCC1 95440096 ZUTXZXCBQXBSOI-UHFFFAOYSA-N 274.389 2.443 30 40 CEEB CC(C)(C)OC(=O)N[C@@H]1CCN(C[C@H](C#N)CCC#N)C1 79031460 BUZDEDNRBJZCRP-QWHCGFSZSA-N 292.383 2.029 30 40 CEEB N#CCn1ccc(=O)c2cc(Br)ccc21 40175602 FCGDOZKKEBHTPU-UHFFFAOYSA-N 263.094 2.288 30 40 CEEB COC(=O)[C@@H]1O[C@]1(C)c1ccc(F)c(Br)c1 85657627 DRLZJAXHIIQSEM-GXSJLCMTSA-N 289.100 2.375 30 40 CEEB COCCN(C(=O)c1cccnc1)c1ccc(C#N)cc1 96425383 SPOGSMKHOWUFMC-UHFFFAOYSA-N 281.315 2.246 30 40 CEEB CCOC(=O)C(=Cc1cccc(C#N)c1)C(=O)OCC 1625060 PQIWJQBYUCTBCZ-UHFFFAOYSA-N 273.288 2.068 30 40 CEEB CCOC(=O)c1ccc(N(/C=C\C(C)=O)C(C)=O)cc1 17355302 VJFSYQHPGAKQEC-KTKRTIGZSA-N 275.304 2.319 30 40 CEEB C[C@]1(c2ccco2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 22288719 QKUMSIABHJQYFR-MRXNPFEDSA-N 295.298 2.118 30 40 CEEB C=CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 3282833 SIJBEOOBZADTBE-UHFFFAOYSA-N 265.256 2.170 30 40 CEEB CCCN(CCO)Cc1cn2ccccc2c1C#N 48065642 IGGDAKZDHLIBEO-UHFFFAOYSA-N 257.337 2.015 30 40 CEEB C=CCn1c(=O)n(CC=C)c2cc([N+](=O)[O-])ccc21 5005356 BGXVBHZFMRAVDY-UHFFFAOYSA-N 259.265 2.083 30 40 CEEB C=CCNC(=S)N/N=C/c1ccc(OCCC)cc1 6138798 VCTFQDFKHCQFLZ-LFIBNONCSA-N 277.393 2.459 30 40 CEEB CSC[C@@H](C)NC(=O)NCc1cc(C#N)ccc1F 96440470 WLBGXFMEXVJNBG-SECBINFHSA-N 281.356 2.248 30 40 CEEB COC1(CNC(=O)NCc2cc(C#N)ccc2F)CCC1 97235940 HOKXOCKTESVSMX-UHFFFAOYSA-N 291.326 2.066 30 40 CEEB COCc1cc(C)n(Cc2ccc(C#N)cc2)c(=O)c1C#N 408606811 QIIWHDRIODNXOA-UHFFFAOYSA-N 293.326 2.095 30 40 CEEB N#Cc1cnc(N2CCC[C@@H]2[C@@H]2CCCOC2)c(F)c1 515379304 RUCPWCWWRSISGK-TZMCWYRMSA-N 275.327 2.488 30 40 CEEB COc1cc(O[C@@H]2CCCN(C(C)C)C2=O)ccc1C#N 194496264 MHEYLYKSWSQTMT-CQSZACIVSA-N 288.347 2.345 30 40 CEEB O=C1Nc2ccccc2[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cn1 95471733 POBQJVGRLWVHSI-FNQVVVRFSA-N 297.274 2.123 30 40 CEEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(Cl)cc1 52659517 IJKHVTGDGZGMGX-NSHDSACASA-N 266.772 2.463 30 40 CEEB N#CCSc1sc(=O)sc1SCC#N 5368756 ASQVBHIJSVUJDD-UHFFFAOYSA-N 260.390 2.401 30 40 CEEB CC(C)C[C@H](N)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C 204177021 OGZWZNGDRXNXSJ-QWQWKMKNSA-N 251.179 2.237 30 40 CEEB CCOC(=O)C1CCN(c2cccc(F)c2C#N)CC1 26227180 IMZNKVCKQPNCMK-UHFFFAOYSA-N 276.311 2.477 30 40 CEEB CN(Cc1ccc(C#N)cc1)c1ncccc1[N+](=O)[O-] 30523782 ZMPBISNMUWUNDX-UHFFFAOYSA-N 268.276 2.498 30 40 CEEB N#CCCCn1nc(-c2cccc([N+](=O)[O-])c2)ccc1=O 89780856 HZYYAFRXKWLKMR-UHFFFAOYSA-N 284.275 2.122 30 40 CEEB N#Cc1cccnc1NCC[S@@](=O)c1ccccc1 69739866 LFDRAUZAYXAEHF-IBGZPJMESA-N 271.345 2.173 30 40 CEEB Clc1ccccc1/C=N/Nc1ncnc2[nH]cnc12 4106464 HLPIXGXGPWOVGL-BLLMUTORSA-N 272.699 2.452 30 40 CEEB Cc1cccc(C(=O)N[C@H](C(=O)O[C@H](C)C#N)C(C)C)c1 39659013 OKLFZHDCZYDULE-OCCSQVGLSA-N 288.347 2.205 30 40 CEEB CCOc1ccc(OCCC(=O)N(CC#N)C2CC2)cc1 65566043 NFMBIMRUXYXHAY-UHFFFAOYSA-N 288.347 2.369 30 40 CEEB CC(C)N(CC#C[C@](C)(O)c1cccnc1)C(C)C 6659403 OUAZQWPAGXSDSU-INIZCTEOSA-N 260.381 2.411 30 40 CEEB N#Cc1c(Cl)nsc1N1CCC(n2cncn2)CC1 71899497 NUJRKJPWQOGXKJ-UHFFFAOYSA-N 294.771 2.101 30 40 CEEB N#CC1(C(=O)NCCCOC[C@@H]2CCOC2)CCCCC1 96418875 YTTKKZHKPPXGGZ-AWEZNQCLSA-N 294.395 2.020 30 40 CEEB N#Cc1c(F)cccc1NC[C@H](CO)Cc1ccccn1 96455820 CJAQMKDXYIJJTP-GFCCVEGCSA-N 285.322 2.355 30 40 CEEB COc1cc(/C=C/C(=O)c2cnn(C)c2)cc(OC)c1O 58215244 JFELGBRAXAIQLK-SNAWJCMRSA-N 288.303 2.039 30 40 CEEB C#CCN(C(=O)c1cccc(C(=O)O)c1)C1CCCC1 95989974 OZIYENFXWVYDJC-UHFFFAOYSA-N 271.316 2.403 30 40 CEEB O=c1[nH]c(/N=C/c2cccc([N+](=O)[O-])c2)cc(=S)[nH]1 5530832 VKBOOGRKHOUPMI-WUXMJOGZSA-N 276.277 2.091 30 40 CEEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(C)s2)C1=O 2632443 XSYGEUDRWBGQFE-GKWYLQRDSA-N 265.338 2.111 30 40 CEEB C/C(=N\NC(=S)NCc1ccco1)c1ccco1 6303563 OQCCULIARBDKEF-NTEUORMPSA-N 263.322 2.261 30 40 CEEB CC1=CC(=O)C(CN(C)C)(CN(C)C)C(C)(C)C1 1675353 AMZLAQWWOLDVDO-UHFFFAOYSA-N 252.402 2.041 30 40 CEEB C#Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1 22408930 COVIZHFWCOAKDF-UHFFFAOYSA-N 289.294 2.157 30 40 CEEB Cc1cc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)on1 24420023 JCFVOTRICVYVPM-NSHDSACASA-N 286.287 2.365 30 40 CEEB C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccco1 5340988 YIIZOOHPSWIHMI-CXUHLZMHSA-N 284.275 2.063 30 40 CEEB CN(C)/C=N/c1nc2n(c1C(=O)c1ccccc1)CCC2 4705524 SQYRDMZQIXWMRB-GZTJUZNOSA-N 282.347 2.282 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1c[nH]c2c(C)cccc2c1=O 78875917 FOCDUPYHZUNDEP-LLVKDONJSA-N 297.358 2.458 30 40 CEEB CC/N=C(/N)N1CC[C@H](CSc2ccccc2)C1 95407213 JDVQRWVXHWECMW-LBPRGKRZSA-N 263.410 2.435 30 40 CEEB CC(=O)Nc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 61887616 XCPCVFFATPSDMQ-PXNMLYILSA-N 299.290 2.394 30 40 CEEB C#CCNC(=O)N[C@@H](c1ccc(OC)cc1)C(C)C 9977487 DCEHPKSJMLFNPF-CQSZACIVSA-N 260.337 2.325 30 40 CEEB CO[C@H]1CCC[C@H]1OC(=O)COc1ccccc1C#N 78985397 XGTPZTAXQPIGHT-UONOGXRCSA-N 275.304 2.048 30 40 CEEB N#Cc1ncn(-c2nc(-c3ccncc3)nc3ccccc23)n1 55397552 YECXXTMCGWEIJR-UHFFFAOYSA-N 299.297 2.144 30 40 CEEB CCc1nn(CCCC#N)c(=O)c2cc3oc(C)cc3n12 13565486 OVRYYIWRDBOQJG-UHFFFAOYSA-N 284.319 2.417 30 40 CEEB N#Cc1cccc(NC(=O)CCNC(=O)C2CCCC2)c1 31486015 NQRHKDLTEJMFDW-UHFFFAOYSA-N 285.347 2.193 30 40 CEEB N#Cc1ccccc1NS(=O)(=O)c1ccc(F)cc1 51351 PBGSYJWPOVINNJ-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB N#CCOc1ccccc1/C=C1\SC(=S)NC1=O 2912117 HHXYBQYIWVWUEL-YFHOEESVSA-N 276.342 2.078 30 40 CEEB CCSc1sc2c(O)cc(=O)[nH]c2c1C#N 4945391 MLPDAAJRPFFIIX-UHFFFAOYSA-N 252.320 2.279 30 40 CEEB COC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])[C@H]1C#N 478152 CJSPXXMYXXERRE-LLVKDONJSA-N 259.221 2.212 30 40 CEEB ON=C1[C@@H]2CSC[C@@H]1CN(Cc1ccccc1)C2 101086486 TZIZYIKMCCDFIA-STQMWFEESA-N 262.378 2.312 30 40 CEEB C=C(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 59088006 QXTAKXFCUXYTLK-LBPRGKRZSA-N 263.293 2.332 30 40 CEEB Cc1ccc2c(c1)c(=O)c1c3n2CCN(C[C@@H]2CO2)[C@@H]3CC1 57050867 CTEDKPDANDUHQL-MLGOLLRUSA-N 296.370 2.012 30 40 CEEB C=C(Cl)CN(C[C@@H]1CCCO1)C[C@@H]1CCCO1 47775854 BJKDEEVCMIQFEJ-STQMWFEESA-N 259.777 2.399 30 40 CEEB C=CCNC(=O)[C@H](C)N1CCc2ccc(OCC)cc2C1 58246522 PHDZQQPMGWYRQT-ZDUSSCGKSA-N 288.391 2.134 30 40 CEEB CCCCC(=O)NC=C1C(=O)c2ccccc2C1=O 2294681 FOMPTLAYMBRITQ-UHFFFAOYSA-N 257.289 2.256 30 40 CEEB N#CCc1ccc(OS(=O)(=O)c2ccccc2C#N)cc1 12601551 KRCKLKDDOXNBKS-UHFFFAOYSA-N 298.323 2.392 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccccc2C)C(=O)O1 3543725 FJBIUVWIYNLXKU-KIUWMYQTSA-N 270.284 2.223 30 40 CEEB C/C(=N/Nc1nc(SCC#N)n[nH]1)c1ccc(F)cc1 6854972 UIDKHBASVSHXGD-PXNMLYILSA-N 290.327 2.396 30 40 CEEB COc1ccc(/C=C/C(=O)c2ccnn2C)cc1OC 6925470 CGOYCMRUDYETJV-GQCTYLIASA-N 272.304 2.333 30 40 CEEB C=C(C)CS[C@H]1CCCN(c2cnn(C)c2)C1=O 89914063 WWIUVLAPVPHJSA-LBPRGKRZSA-N 265.382 2.225 30 40 CEEB COc1ccc(CNC[C@@H]2CCCOC2)cc1C#N 87823834 UMDVDBFHKLFYNT-ZDUSSCGKSA-N 260.337 2.083 30 40 CEEB C[C@H](C#N)NS(=O)(=O)c1ccc(F)cc1C(F)(F)F 95439274 JMNQFPPPTUXZMT-ZCFIWIBFSA-N 296.245 2.035 30 40 CEEB CCC(CC)S(=O)(=O)/N=C(\O)c1ccoc1C 79102217 IDXZCQGHUULIGR-UHFFFAOYSA-N 259.327 2.411 30 40 CEEB COC(=O)[C@H](C)Sc1nc2c(cc1C#N)CCCC2 73714021 YHMOBMMFDBDYKV-VIFPVBQESA-N 276.361 2.486 30 40 CEEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1 225859645 VGCOMSDVOYYPRQ-UHFFFAOYSA-N 268.320 2.143 30 40 CEEB CC(C)n1cnc(S(=O)(=O)/N=C(\O)C2=CCCC2)c1 96489104 KICRZJURKJYGPO-UHFFFAOYSA-N 283.353 2.220 30 40 CEEB CN(C)C(=O)c1ccnc(NCc2cc(C#N)cs2)c1 97102157 RERQMWHJKMLHDT-UHFFFAOYSA-N 286.360 2.329 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)Nc1nncs1 49444445 NWGJPCWFYGNONH-UHFFFAOYSA-N 290.323 2.345 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1nncn1C1CC1 69972917 WGZBKLZAPKGRPD-UHFFFAOYSA-N 298.306 2.047 30 40 CEEB C=CCCC(=O)N[C@@H]1CCN(Cc2ccsc2)C1 1318320022 SANUTRVZDITEKI-CYBMUJFWSA-N 264.394 2.405 30 40 CEEB S=C(N/N=C1/CCCCCN1)Nc1ccccc1 3078976 BUNHRLWSRDOZFL-UHFFFAOYSA-N 262.382 2.450 30 40 CEEB C=CCOC(=O)[C@H]1CCCC[C@H]1C(=O)OCC=C 17162020 HEBKPAWCVUSXMB-TXEJJXNPSA-N 252.310 2.251 30 40 CEEB C[C@H]1[C@@H]2CC3C[C@@H]4C[C@@H](C3)CC2(C4)OS1(=O)=O 100477907 XRDLIOJNINEUQK-SPDFGJKDSA-N 256.367 2.320 30 40 CEEB CCCN(CC#N)CC(=O)N[C@H](C)c1ccccc1 103203632 FIQXYKBPSMJWTA-CYBMUJFWSA-N 259.353 2.099 30 40 CEEB N=c1[nH]c2ccccc2n1/N=C/c1ccccc1[N+](=O)[O-] 104196982 OSPXUDMWPFECBL-CXUHLZMHSA-N 281.275 2.239 30 40 CEEB C[C@@H](C#N)OC(=O)CCc1nc(-c2ccc(F)cc2)no1 25132968 PXTWCLXNGPZYJT-VIFPVBQESA-N 289.266 2.264 30 40 CEEB CC(C)n1c(=N)c(C#N)cc2c(=O)n3ccccc3cc21 101158412 DHOUFACTLOYJNV-UHFFFAOYSA-N 278.315 2.186 30 40 CEEB CCCCCCCn1ccc(O)c(CC(=O)OC)c1=O 17466608 QBHKEUOWDIVSND-UHFFFAOYSA-N 281.352 2.240 30 40 CEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCC1CC1 58268245 IWJUCFITXDOYPB-NSHDSACASA-N 296.330 2.232 30 40 CEEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(F)cc1F 65554274 DZUYJLNEPZBPHR-SNVBAGLBSA-N 268.307 2.087 30 40 CEEB CNC(=NCc1cccc(CN2CCC(C)CC2)c1)NC 66245851 PVYFWOMHRHVIDF-UHFFFAOYSA-N 288.439 2.213 30 40 CEEB Cc1nc2n(n1)[C@@H](c1ccncc1)C1=C(C[C@@H](C)CC1=O)N2 22608078 WISSPHJRDQQSNR-PSLIRLAXSA-N 295.346 2.250 30 40 CEEB C=CCOc1ccc(C(=S)NCCOC)cc1 408576769 RAXXOMMAXPYMOE-UHFFFAOYSA-N 251.351 2.163 30 40 CEEB Cc1ccccc1/N=C/c1[nH]nnc1[Si](C)(C)C 221820786 NJBIYTHYWILLMO-NTEUORMPSA-N 258.401 2.409 30 40 CEEB CNC(=NCc1cccc(C)c1Br)NC 225544759 BOFJHIODYNRHIW-UHFFFAOYSA-N 270.174 2.052 30 40 CEEB Cc1nc(CCNc2nc(C(F)(F)F)ccc2C#N)n[nH]1 89497116 JNAPGMIAWGQVFL-UHFFFAOYSA-N 296.256 2.053 30 40 CEEB Cc1ccc([C@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1 19168999 LAPCIVNYLSDPGY-KKUMJFAQSA-N 252.321 2.004 30 40 CEEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1 65694 UJLJTWNGARYXTI-HNNXBMFYSA-N 296.330 2.309 30 40 CEEB Cc1cccc(NC(=O)CO/N=C(\N)c2cccs2)c1 40466385 USXIIQZMSONPBJ-UHFFFAOYSA-N 289.360 2.332 30 40 CEEB C=CCn1c(N)c(C(=O)N2CCCC2)sc1=S 425122 TWCQFEMOJYOBPN-UHFFFAOYSA-N 269.395 2.283 30 40 CEEB C=CCN(CC=C)C(=O)COc1cccc(OC)c1 44508828 KFLZJVGDWYGPHQ-UHFFFAOYSA-N 261.321 2.275 30 40 CEEB Cc1nc(C)c(C(=O)/C=C/c2ccc(C#N)cc2)c(=O)[nH]1 58283210 GYFUARPQDVSBFD-BQYQJAHWSA-N 279.299 2.155 30 40 CEEB Cc1cc[n+](CC(=O)[C@@H](C#N)c2ccccc2)cc1 3316171 NBRMCUWXRIMXLD-HNNXBMFYSA-N 251.309 2.159 30 40 CEEB Cc1c(C(=O)O)oc2c1C(=O)/C(=C\c1csnn1)CC2 48985279 NKBDXQPOHCKZME-DAXSKMNVSA-N 290.300 2.350 30 40 CEEB C=CCNC(=O)[C@@H](C)n1c(S)nnc1-c1cccs1 65565401 NEZGRXWNARFAND-MRVPVSSYSA-N 294.405 2.159 30 40 CEEB COc1ccc(Cc2nnc(SCC#N)o2)cc1 5788716 ZYDYSQLIZCZROJ-UHFFFAOYSA-N 261.306 2.285 30 40 CEEB C=CCNC(=O)c1nnn(-c2ccc3ncccc3c2)c1C 66815474 QIPAKVWEYWNSSK-UHFFFAOYSA-N 293.330 2.040 30 40 CEEB CN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1C#N 8052266 WLHHZIQRMWXKEK-UHFFFAOYSA-N 268.276 2.498 30 40 CEEB CN1CCN(c2cccc(Br)c2C#N)CC1 95495727 XDFWUVBVNHLPIB-UHFFFAOYSA-N 280.169 2.073 30 40 CEEB Cc1ccc(/N=C2\NC(=N)N[C@H](c3ccccc3)N2)cc1 5394351 KKTDGOYXSGGDOK-AWEZNQCLSA-N 279.347 2.398 30 40 CEEB C=C(NOS(=O)(=O)c1c(C)cc(C)cc1C)OCC 96125840 TZIQTLNYYGLWIP-UHFFFAOYSA-N 285.365 2.329 30 40 CEEB N#Cc1cc(N[C@@H]2CC(=O)N(C3CC3)C2)nc2ccccc12 95406853 AOVMEKZOOLVBQA-GFCCVEGCSA-N 292.342 2.282 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1cccc(F)c1F 96416205 BTGNNNBHHBFCLS-UHFFFAOYSA-N 263.265 2.009 30 40 CEEB FC(F)(F)[C@H](OC[C@@H]1CO1)c1ccc2c(c1)OCCO2 95096006 RRJGCQDITQOQDN-JOYOIKCWSA-N 290.237 2.477 30 40 CEEB CC[C@@H](CC#N)NC(=O)c1cc(Cl)cc(F)c1N 280869890 BRSCSQPCOBCFJQ-QMMMGPOBSA-N 269.707 2.483 30 40 CEEB Cc1csc(C#CCNC(=O)OC(C)(C)C)n1 828093957 HDIXQHBANZIPCA-UHFFFAOYSA-N 252.339 2.328 30 40 CEEB CN(C)C(=NCc1cccc2cccnc12)N(C)C 104182460 PZCQASBCKGAAEZ-UHFFFAOYSA-N 256.353 2.214 30 40 CEEB C=CCCN1CC(Cn2cc(Br)cn2)C1 1889078019 OEUWPFIXNPNZAO-UHFFFAOYSA-N 270.174 2.154 30 40 CEEB CCN(C=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 142944715 JGDSTSRBKSMRFH-UHFFFAOYSA-N 291.314 2.251 30 40 CEEB in-vitro Cn1c(=O)c(COc2ccc(C#N)cc2)nc2ccccc21 27654883 WFYRNJVUFNNWOE-UHFFFAOYSA-N 291.310 2.384 30 40 CEEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(C)cc1C 40002616 AZPBVQFTMCTZIS-CQSZACIVSA-N 260.381 2.426 30 40 CEEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCN(Cc2ccccc2)CC1 100966008 BFGGGMZJMAEXBH-IBIBKTPVSA-N 299.418 2.433 30 40 CEEB C=CCNC(=O)[C@@H](C)Cn1nc(C(F)(F)F)cc1C 28234335 HIHLTCYYTAGWBN-QMMMGPOBSA-N 275.274 2.149 30 40 CEEB CCC[C@@H](C#N)NS(=O)(=O)c1ccc(CC)s1 42520877 ZVMJDJLFOQBEBF-VIFPVBQESA-N 272.395 2.281 30 40 CEEB C=CCNC(=O)c1nc(-c2ccc3[nH]ccc3c2)no1 12409502 HRXYDSKKFOOOJE-UHFFFAOYSA-N 268.276 2.134 30 40 CEEB C=CCN(CC=C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O 3194096 JNHYWDRDQBIIOS-NEPJUHHUSA-N 251.326 2.078 30 40 CEEB Cc1snc(S(=O)(=O)Cc2ccc(F)cc2)c1C#N 1399917 OJPHGVYAVWCBRB-UHFFFAOYSA-N 296.348 2.436 30 40 CEEB C=CCNC(=O)c1c(C)nn(Cc2ccccc2)c1C 7988584 SGJAQVGYBYGHKS-UHFFFAOYSA-N 269.348 2.464 30 40 CEEB N#Cc1ccccc1N1CCC[C@H](NCc2cc[nH]n2)C1 109078304 XPCRQIZLIMYEDX-HNNXBMFYSA-N 281.363 2.040 30 40 CEEB CC[C@H](C#N)NC(=O)CNc1ccccc1Cl 58162953 DYETVMXRVNXCCB-SECBINFHSA-N 251.717 2.170 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)[C@H](C)Oc1ccc(C#N)cc1 58265321 CALPVYJTJTXJLU-OLZOCXBDSA-N 285.347 2.334 30 40 CEEB Cc1noc(C)c1CC(=O)Nc1ccc(C#N)cc1 12974651 JDGDXGSEHNDNBT-UHFFFAOYSA-N 255.277 2.344 30 40 CEEB N#C[C@@H](NC(=O)c1ccnc(C2CC2)n1)c1ccsc1 69703174 ZBUXUGXBCXOSFQ-GFCCVEGCSA-N 284.344 2.410 30 40 CEEB O=C1C=C(O)[C@H](n2cncn2)[C@@H](c2ccc(F)cc2)C1 13598720 SUOIYWANZVJQEM-TZMCWYRMSA-N 273.267 2.157 30 40 CEEB CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1 18222563 TZKVMPCCMASBBJ-UHFFFAOYSA-N 264.332 2.190 30 40 CEEB N#Cc1nc(-c2cccs2)oc1N1CCC[C@@H](O)C1 96346113 UYXUHJDUXAVCJN-SECBINFHSA-N 275.333 2.236 30 40 CEEB C[C@@H](C1CC1)N(C(=O)CN(C)c1ccc(C#N)cn1)C1CC1 71827024 WUWSLIBMGCNDOY-LBPRGKRZSA-N 298.390 2.179 30 40 CEEB CC[C@H](C)S(=O)(=O)/N=C(\O)c1ccccc1C 97107182 HEOGEYNQPBBKHD-JTQLQIEISA-N 255.339 2.428 30 40 CEEB C[C@H](CCc1cccn1C)Nc1nccnc1C#N 76064118 FMXDUGYKGBDDOJ-LLVKDONJSA-N 255.325 2.120 30 40 CEEB C#CCNC(=O)N1CCC(CCN2CCCC[C@H]2C)CC1 95418353 LIZOUKVLCCSRMG-OAHLLOKOSA-N 291.439 2.306 30 40 CEEB N#C[C@@H](C(=O)C1CCOCC1)c1nc2ccccc2o1 78735828 SHZQRYJKMKZXAW-NSHDSACASA-N 270.288 2.431 30 40 CEEB CC(C)CCN(CCC#N)Cc1cc(=O)c(O)co1 72691512 NFSCUDGLWZHEJA-UHFFFAOYSA-N 264.325 2.107 30 40 CEEB CCCCCN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21 46084744 OWNVGHGKEAFQKG-OWBHPGMISA-N 277.280 2.310 30 40 CEEB CC[C@@H](C)n1c(C#N)cc(N)c1O[C@@H](C)COC 225876998 KVUPDHZYYSNXOH-ZJUUUORDSA-N 251.330 2.327 30 40 CEEB O=C1[C@H](c2ccccc2)NC(=S)N1/N=C/c1ccccc1 96346136 UOTSYSRAEHKINS-MPMPPSQCSA-N 295.367 2.479 30 40 CEEB Cc1cc(C#N)c2ccn(S(=O)(=O)c3ccccc3)c2n1 95919985 ZWHGZNCWULLPFS-UHFFFAOYSA-N 297.339 2.453 30 40 CEEB N#CCN1CCc2c(Br)cccc2C1 390835058 BYBYXMSBTQVGPX-UHFFFAOYSA-N 251.127 2.331 30 40 CEEB N#Cc1c2ncccc2c(=N)n2c1[nH]c1ccccc12 675031161 XLRKZDPQPGNZBX-UHFFFAOYSA-N 259.272 2.320 30 40 CEEB CCCN1CCN(c2oc(-c3ccco3)nc2C#N)CC1 52534652 VHUYCKMVIKCOPU-UHFFFAOYSA-N 286.335 2.338 30 40 CEEB C=CCN(CC=C)CCS(=O)(=O)c1ccccc1 52712232 HMPYJCJVISOEKK-UHFFFAOYSA-N 265.378 2.134 30 40 CEEB CSC[C@](C)(O)CNc1ccc(C#N)cc1F 79017114 MBTIYSFPXQMWOL-GFCCVEGCSA-N 254.330 2.223 30 40 CEEB CC(C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 96031710 DEESZEDZRHEUOI-ZWNOBZJWSA-N 274.382 2.137 30 40 CEEB in-vitro O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1O 5003052 XZTYSIYZVXPZPS-RIYZIHGNSA-N 258.237 2.141 30 40 CEEB COCc1cc(C)nc(-n2nc(C)cc2C)c1C#N 5330605 OPFRYPKVLILLLK-UHFFFAOYSA-N 256.309 2.211 30 40 CEEB N#C[C@H](c1cccs1)N1CCC(C(=O)O)CC1 20178400 QEWVVYUCJSDHCK-SNVBAGLBSA-N 250.323 2.109 30 40 CEEB C=C(C)C#CC[N+]1(CC#Cc2ccccc2)CCOCC1 528656 BXCNMHLKUDXSJI-UHFFFAOYSA-N 280.391 2.465 30 40 CEEB CCOc1ccc(C(=O)/C=C(\O)C(=O)OC)cc1OCC 100022408 JVBHBVVPSCRPFQ-XFXZXTDPSA-N 294.303 2.282 30 40 CEEB C=CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C 48641946 HABUSFWCCFOANT-UHFFFAOYSA-N 276.727 2.145 30 40 CEEB CNC(=O)c1occc1COc1cccc(C#N)c1 69457234 ZEFRAJLJYLQMRZ-UHFFFAOYSA-N 256.261 2.090 30 40 CEEB CCOc1ccccc1/C=N/NC(=S)NC(C)C 5119981 VVAGZEZLSSQPHR-NTEUORMPSA-N 265.382 2.292 30 40 CEEB N#Cc1cccc(N2Cc3ccccc3OCC2=O)c1 67323732 OWTHLOHWTHFIBR-UHFFFAOYSA-N 264.284 2.484 30 40 CEEB COc1cccc(C#CCOC(=O)c2ccoc2)c1 72295176 NGSRPIBMDLQHDR-UHFFFAOYSA-N 256.257 2.497 30 40 CEEB C=CCNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C 35257844 JUSNRFDETRHLHT-JTQLQIEISA-N 268.316 2.034 30 40 CEEB CN(CCC#N)Cc1ccc(CN(C)CCC#N)cc1 78636289 YQVHOFOEVCETNH-UHFFFAOYSA-N 270.380 2.378 30 40 CEEB CC1(C)OB(c2ccc(-c3cccnc3)nc2)OC1(C)C 198095825 GFXQVUCMWYWUIE-UHFFFAOYSA-N 282.152 2.443 30 40 CEEB CCOc1cc(I)cc(C#N)c1O 225290764 CYPJVPLXGJYDOH-UHFFFAOYSA-N 289.072 2.267 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1cc(C)cc(C)c1 96416200 MMEGNJGTTUDYDA-UHFFFAOYSA-N 255.339 2.348 30 40 CEEB O=C1C(=O)N(c2ccccc2)C(=O)/C1=C(/O)c1ccccc1 100015020 ARTIQVCMMNCSLQ-BUHFOSPRSA-N 293.278 2.098 30 40 CEEB CN(CCCn1ccnc1)Cc1cc(F)ccc1C#N 95984074 CXGYZQNOVJFHTB-UHFFFAOYSA-N 272.327 2.416 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NC1CCOCC1 660410834 YFNLLGCDZDWMJX-BETUJISGSA-N 250.342 2.058 30 40 CEEB O=c1[nH]ncc(N/N=C\[C@H]2CC=CCC2)c1Cl 13285290 CBQJHXGQKHBAPM-BYODANBRSA-N 252.705 2.177 30 40 CEEB N#CCc1ccc(NC(=S)NC[C@@H]2CCCO2)cc1 7369112 LJGSWWUCGBRSJP-ZDUSSCGKSA-N 275.377 2.218 30 40 CEEB N#Cc1ccc(OCCCN2CCC(CO)CC2)cc1 34674427 XSFZPDKAIZJGJH-UHFFFAOYSA-N 274.364 2.031 30 40 CEEB Cc1cc(C)n(C[C@H]2CCCN2C[C@@H](C#N)CCC#N)n1 106844120 AEYHBYZEENOHMB-HZPDHXFCSA-N 285.395 2.408 30 40 CEEB C=CCN(CCc1ccccc1)C(=O)NCc1cnn(C)c1 58217777 XITTXUQQVKMCOR-UHFFFAOYSA-N 298.390 2.360 30 40 CEEB N#Cc1ccc([C@H]2NC(=O)c3ccccc3O2)cc1 2325953 NRDVAVBJWNMJLX-HNNXBMFYSA-N 250.257 2.379 30 40 CEEB COc1cc(/N=C(\O)Cn2ccnc2)cc(OC)c1 10809372 KWLMITDATIFIOG-UHFFFAOYSA-N 261.281 2.189 30 40 CEEB Cc1cc(-c2nnc(S)n2/N=C/c2cccs2)[nH]n1 6786115 SYDGILBKBXVCJW-WUXMJOGZSA-N 290.377 2.209 30 40 CEEB CC[C@H](C#N)NC(=O)CCCOc1cccc(F)c1 71185005 MBZMUBRORXOCGA-GFCCVEGCSA-N 264.300 2.403 30 40 CEEB CCCCSCCC(=O)N1CCN(C2CC2)[C@H](C#N)C1 95399658 XYVUKBVFZAJGAS-CQSZACIVSA-N 295.452 2.109 30 40 CEEB N#Cc1ccc(NC[C@@H](O)c2ccccn2)c([N+](=O)[O-])c1 95941752 NKMCHRSHIGMFIH-CQSZACIVSA-N 284.275 2.007 30 40 CEEB Cc1cc(NCC(=O)N(CCC#N)CCC#N)ccc1F 96470238 KMUSAQYHGZTHFC-UHFFFAOYSA-N 288.326 2.202 30 40 CEEB C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2 255187203 BWFFAUNVRUTMDD-AJNGGQMLSA-N 292.423 2.398 30 40 CEEB CCOc1ccc(/C=C2/C(O)=N/C(=N\C(C)=O)N2C)cc1 17222314 JXLAZZVWHTZSKO-LCYFTJDESA-N 287.319 2.231 30 40 CEEB COc1ccc(Nc2ccc(C#N)nn2)c(OC)c1 301932643 PMCBVGSXNOYISS-UHFFFAOYSA-N 256.265 2.109 30 40 CEEB Cc1ccc(S(=O)(=O)ON=C2C=CC(=O)C=C2)c(C)c1 5544950 XTUSOXJBAXVPEK-UHFFFAOYSA-N 291.328 2.060 30 40 CEEB CN(Cc1ccc(C#N)cc1)c1cc(Cl)nc(N)n1 30523371 XYFMOLJIULHBHK-UHFFFAOYSA-N 273.727 2.220 30 40 CEEB CO[C@]12C=C[C@H](CC1)C1=C2C(=O)c2nc(C)c(C)nc2C1=O 1608059 UEPPVFKPRCUJCW-BMLIUANNSA-N 296.326 2.134 30 40 CEEB Cc1ccc(S(=O)(=O)[C@H]2/C(=N\O)[C@H]3CC[C@H]2C3)cc1 100948598 YBLFXXRYJBQTEI-XVCPVZGGSA-N 279.361 2.397 30 40 CEEB CCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O 2178600 FWPHQRYPGHHBFK-UHFFFAOYSA-N 280.368 2.490 30 40 CEEB aggregator CCOc1cc(/C=N/O)cc(Br)c1O 12867123 HLFPCKOFKFUDOZ-VZUCSPMQSA-N 260.087 2.362 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1 3491059 HKLKZYMSWWYFTO-UHFFFAOYSA-N 257.337 2.075 30 40 CEEB Cc1cc(C)cc(C(=O)Nc2c(C#N)cnn2C)c1 12906502 HFVKPLPGQDRSFB-UHFFFAOYSA-N 254.293 2.161 30 40 CEEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1 13123980 JZHLEVGEMOCQTH-CQSZACIVSA-N 284.319 2.165 30 40 CEEB C[C@]12C[C@H](c3ccccc3)[C@](C#N)(C(=N)O1)C2(C#N)C#N 4467217 OATZXJNYPKTOEB-XNRPHZJLSA-N 276.299 2.484 30 40 CEEB C#CCN(CC(F)(F)F)C(=O)c1csnc1C 97080370 PNFRUIVEAZDPIM-UHFFFAOYSA-N 262.256 2.089 30 40 CEEB CC#CCNC(=O)Nc1ccccc1CN(CC)C(C)=O 189751601 ODFGCGAEDOXWRW-UHFFFAOYSA-N 287.363 2.200 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)Nc1cnn(Cc2ccccn2)c1 86299624 RZHWZURJKWKBIL-LBPRGKRZSA-N 298.350 2.092 30 40 CEEB N#CCCn1cnc2ccc(Br)cc2c1=O 5083864 UKYRWRMTDJKECM-UHFFFAOYSA-N 278.109 2.073 30 40 CEEB CS(=O)(=O)Nc1ccccc1/C(=N/O)c1ccccc1 5260083 ZZPYRUYXCLLDOL-CCEZHUSRSA-N 290.344 2.285 30 40 CEEB C=CCOc1ccc(C(=O)OC)nc1Br 19872945 YKWPRBVIVXOBLW-UHFFFAOYSA-N 272.098 2.196 30 40 CEEB CCO/C=C1/C(=O)c2cc([N+](=O)[O-])ccc2O[C@@H]1OCC 5472181 RZPHMXZZJAFHMR-MSKHEQNASA-N 293.275 2.453 30 40 CEEB C=CCN1CCN(c2cc(C(F)(F)F)nc(C)n2)CC1 585146131 NEAIWJGEIQARSV-UHFFFAOYSA-N 286.301 2.112 30 40 CEEB N#CCSc1nnc(COc2ccc(F)cc2)o1 40456923 OCPGLSMQAMNIAZ-UHFFFAOYSA-N 265.269 2.403 30 40 CEEB N#Cc1ccccc1COC(=O)CCN1CCSC1=O 32824251 BYSSTCHDBQAFQH-UHFFFAOYSA-N 290.344 2.160 30 40 CEEB N#Cc1ccc2nc(N[C@H]3CCC[C@@H]3C(N)=O)ccc2c1 92920716 UNPLSCXEBTXXLP-JSGCOSHPSA-N 280.331 2.172 30 40 CEEB C=C(C)CN1CCC(NC(=O)Nc2c(C)noc2C)CC1 71880065 OVGDULGBUKSHMX-UHFFFAOYSA-N 292.383 2.453 30 40 CEEB Cc1cc(Cl)ccc1OCC(=O)Nc1[nH]ncc1C#N 72260306 QHHGQSFNYQDCCZ-UHFFFAOYSA-N 290.710 2.261 30 40 CEEB Cn1cc(C#N)cc1C(=O)N1CCCc2cccc(O)c21 97048493 GCWQONUUKNKOIH-UHFFFAOYSA-N 281.315 2.195 30 40 CEEB CCc1oc(/C(O)=N/S(=O)(=O)CCCC#N)cc1C 97034387 JFNIFSPXEZRTCB-UHFFFAOYSA-N 284.337 2.089 30 40 CEEB C[C@H](C#N)N1CCC(Cn2cc(Br)cn2)CC1 97086235 IARYTWVSYLSWKT-SNVBAGLBSA-N 297.200 2.270 30 40 CEEB C=CCOC1CCN(C(=O)CC[C@H]2CCCO2)CC1 84638165 JCERMIASNQNNNX-CYBMUJFWSA-N 267.369 2.139 30 40 CEEB Cc1cn2c(n1)[C@H](CNCc1cc(C#N)n(C)c1C)CCC2 95402063 YBUUTIPZNDARKJ-AWEZNQCLSA-N 297.406 2.377 30 40 CEEB C=CCNC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1 32184665 ASWBLVZEUUXNBM-UHFFFAOYSA-N 260.337 2.225 30 40 CEEB CCOC(=O)[C@@]1(C(C)C)CCN(c2ccc(C#N)nc2)C1 225546386 XSHBPUWAAXMLJE-INIZCTEOSA-N 287.363 2.369 30 40 CEEB N#Cc1cccc(SCc2nc(-c3nc[nH]n3)no2)c1 195576552 ZRSGVNUJGFZZOM-UHFFFAOYSA-N 284.304 2.019 30 40 CEEB COc1cc(CCNc2nccnc2C#N)ccc1C 96421004 ZJVWOASPRLYYJD-UHFFFAOYSA-N 268.320 2.320 30 40 CEEB CCOc1ccc(C#N)cc1NC(=O)NC[C@@](C)(O)CC 66161032 VIFLGUSZRQPLPA-HNNXBMFYSA-N 291.351 2.239 30 40 CEEB Cn1ccnc1CC1CCN(c2ccc(C#N)cn2)CC1 105793620 RSUAHKCTDROQMZ-UHFFFAOYSA-N 281.363 2.146 30 40 CEEB C=CCN(CCO)S(=O)(=O)c1cccc2ccccc12 89893960 FEHIJSVHUZYAAE-UHFFFAOYSA-N 291.372 2.009 30 40 CEEB C[C@@](O)(C#CCN1CCCCC1)[C@H]1C[C@H]2C=C[C@H]1C2 100223140 YBFNITOTPFSZHY-LUKYLMHMSA-N 259.393 2.439 30 40 CEEB CC(=O)C1=C(C)NC(=S)[C@H](C#N)[C@H]1c1cccnc1 495285 AAXWDIXPFACKLH-DGCLKSJQSA-N 271.345 2.099 30 40 CEEB Cc1cc(C)n(-c2cc(N/N=C/c3cccnc3)ncn2)n1 4713133 VEMKRXQXLLIDJP-DJKKODMXSA-N 293.334 2.120 30 40 CEEB Cc1ccc(CNC(=O)c2ccc(C#N)cc2)cn1 47556516 FEYWXABNSNXJTB-UHFFFAOYSA-N 251.289 2.192 30 40 CEEB C=CCNC(=O)Nc1ccc(N2CCCCC2)nc1 58343635 UYXMCIQRBXNHIP-UHFFFAOYSA-N 260.341 2.379 30 40 CEEB C[C@H](Cc1cccs1)NC(=O)CSCC#N 65564287 PPNDHIXXCOKAIW-SECBINFHSA-N 254.380 2.052 30 40 CEEB CC[C@@H](Oc1ccccc1C)C(=O)NC[C@@H](C)C#N 96454324 ORVDXDCBROROSJ-WCQYABFASA-N 260.337 2.428 30 40 CEEB CC(C)[C@](C)(O)CNc1ccc([N+](=O)[O-])cc1C#N 71894581 TVWNGHURAJDEMQ-CYBMUJFWSA-N 263.297 2.285 30 40 CEEB C[C@H](CO)NC(=O)c1ccccc1Oc1ccccc1C#N 97047202 KQGHUVKWARTZLZ-GFCCVEGCSA-N 296.326 2.461 30 40 CEEB N/C(=N/C[C@@H]1CCOc2ccccc21)N1CCCCC1 97012193 YQGUKBXMEMUJFI-ZDUSSCGKSA-N 273.380 2.353 30 40 CEEB CC(C)(C)[C@H](C#N)NS(=O)(=O)c1cc(F)cc(F)c1 75110392 WBYQWHPDPGEKFK-NSHDSACASA-N 288.319 2.181 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1C=O 306443269 QDCYJBMMSXNQIL-UHFFFAOYSA-N 260.142 2.415 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1 225866367 XJBILXUHCLLZCL-GFCCVEGCSA-N 276.384 2.215 30 40 CEEB N/C(=N\Cc1ccc(-n2cccn2)nc1)NC1CCCCC1 71847221 LCLLOLJEYKEVLA-UHFFFAOYSA-N 298.394 2.004 30 40 CEEB C=CCNc1nnc(Cc2ccc(C(C)C)cc2)c(=O)[nH]1 13115388 PDDSRJYNNJFSLF-UHFFFAOYSA-N 284.363 2.477 30 40 CEEB CC(C)CNC(=S)N/N=C/c1ccc(N(C)C)cc1 5421216 IINKHOTUIHTFIQ-MHWRWJLKSA-N 278.425 2.207 30 40 CEEB C=C(C)Cn1ccn(-c2cc(C)cc(C)c2)c(=O)c1=O 1888876391 XMNJFPXGQQOFAS-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB O=[N+]([O-])C(=[N+]([O-])O)[S+](c1ccccc1)c1ccccc1 100094653 VUFYGSRAYYEBDR-UHFFFAOYSA-N 291.308 2.255 30 40 CEEB CCCCCCCCn1cnc2c(=O)[nH]c(N)nc21 1652245 SUYNQYKGZRQODH-UHFFFAOYSA-N 263.345 2.062 30 40 CEEB C=C(C)CN(CC)C(=O)[C@H]1CCCN(C(=O)C2CC2)C1 42399188 MZHIDNHBMJJGHZ-AWEZNQCLSA-N 278.396 2.060 30 40 CEEB N#Cc1cccc(NC(=O)N[C@@H](CO)c2ccccc2)c1 57825341 ZEHOMGWBTMEZTQ-HNNXBMFYSA-N 281.315 2.413 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccccc1C#N 22453678 IHNAOUUIVOJSOT-UHFFFAOYSA-N 264.350 2.145 30 40 CEEB N#Cc1cccnc1N1CCN(C2CCCC2)CC1 45026684 JFNMGGKGUHEPOA-UHFFFAOYSA-N 256.353 2.018 30 40 CEEB N#Cc1ccc(F)c(CN2CCN(c3ccccn3)CC2)c1 11235583 HHPSYCPJQUBIDL-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB O=C1C=C(Nc2nnc[nH]2)C[C@H](c2ccccc2)C1 17043456 MGHIUYABZWGZLP-NSHDSACASA-N 254.293 2.247 30 40 CEEB CC(=O)C1=C(O)C(=O)O[C@H]1c1ccc(Cl)cc1 17836829 CTOCPJHMXJTMKY-NSHDSACASA-N 252.653 2.339 30 40 CEEB N#CCCn1ncc2c(N3CCc4ccccc43)ncnc21 65519894 HVNLHDAQSTXHRO-UHFFFAOYSA-N 290.330 2.434 30 40 CEEB COc1ccc(/C=C/C(=O)c2ccnn2C)c(OC)c1 6925472 QRPLJEHIKHWHMH-FNORWQNLSA-N 272.304 2.333 30 40 CEEB C=CCNC(=O)Nc1ccc(N2CCO[C@@H](C)C2)cc1 97002654 BEFPRKSPHVCBSE-LBPRGKRZSA-N 275.352 2.219 30 40 CEEB CCn1/c(=N/C(=O)c2cscn2)[nH]c2cc(C#N)ccc21 95449935 UHENNEKFCXTRSX-UHFFFAOYSA-N 297.343 2.059 30 40 CEEB Cc1n[nH]c(C)c1CCOC(=O)c1cccc(C#N)c1 89247338 QIBACWGPKMRBAP-UHFFFAOYSA-N 269.304 2.298 30 40 CEEB CC(C)(C)Oc1cc(C(=O)OCC#N)c(N)cc1F 75146657 QJKSBPWTUBXSOU-UHFFFAOYSA-N 266.272 2.266 30 40 CEEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cn1cnc(C#N)n1 34890390 BRFBCYSZYSOPGC-FRRDWIJNSA-N 290.367 2.154 30 40 CEEB C=C(C)[C@@H]1CC=C(COC(=O)c2c[nH]c(=O)cn2)CC1 96446452 YCZSDYFXERCWPG-GFCCVEGCSA-N 274.320 2.229 30 40 CEEB Cc1nnc(N/N=C\C2=CC[C@H]3C[C@H]2C3(C)C)nc1O 253630197 HKHMGKUIFFMBTM-AXAHTVNUSA-N 273.340 2.276 30 40 CEEB CCOc1ccccc1OCC(=O)N[C@@](C)(C#N)CC 69485717 YPNSQBBMKPNBDM-OAHLLOKOSA-N 276.336 2.273 30 40 CEEB Cc1cc(/N=C/c2c[nH]c3ccccc23)c(=O)[nH]n1 5401670 SIBNMYUCZUJARM-LZYBPNLTSA-N 252.277 2.310 30 40 CEEB N#CC1(c2ccccc2CSC(=N)N)CCOCC1 4160054 XQSAHKWTZGUCTG-UHFFFAOYSA-N 275.377 2.385 30 40 CEEB CCOc1ccc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc1 4695864 MZGNZSRHRMIBPZ-WQLSENKSSA-N 290.344 2.192 30 40 CEEB Cc1cc2[nH]c3c(C#N)c(O)c(C)c(=O)n3c2cc1C 104244275 HBYOKAJJYRJMLO-UHFFFAOYSA-N 267.288 2.283 30 40 CEEB COC(=O)/C(C#N)=N\Nc1cccc(Cl)c1C 12372445 JFJOIDCVLQTMJO-GDNBJRDFSA-N 251.673 2.113 30 40 CEEB CCOC(=O)[C@@H](C#N)C(=O)c1ccc(Cl)cc1 100072977 ULJPFNOQIKMRPK-JTQLQIEISA-N 251.669 2.226 30 40 CEEB CN(C)c1ccc(/C=N/Nc2ocnc2C#N)cc1 26533122 LSVAMTZKKBPVDE-LZYBPNLTSA-N 255.281 2.058 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN1CCc2ccccc2C1 12799044 QSWMATFZZZPCFW-KRWDZBQOSA-N 285.391 2.099 30 40 CEEB C/C(=C\C(=O)C(F)(F)F)N1CCN(c2ccccn2)CC1 13148141 VWDNQDWIQQONDG-ZHACJKMWSA-N 299.296 2.239 30 40 CEEB CCC1CCN(C(=O)c2cccc(C#CCO)c2)CC1 48909109 WJNHZWPYGOVXGH-UHFFFAOYSA-N 271.360 2.293 30 40 CEEB CC[C@H](C#N)NC(=O)Cc1ccccc1Br 69811629 IARSDTHNPSQSAJ-SNVBAGLBSA-N 281.153 2.410 30 40 CEEB CC1(C)S/C(=N/N=C/c2cccs2)NC1=O 4567305 NCXIUWJGKZAPBV-IZZDOVSWSA-N 253.352 2.080 30 40 CEEB CC(=O)c1ccc(NCC(=O)NC2(C#N)CCCC2)cc1 15288305 DBSZTVVARCJADC-UHFFFAOYSA-N 285.347 2.254 30 40 CEEB Cc1nc(Cl)cc(Nc2ccn(CCC#N)n2)n1 95398347 WBFHDWDBRGQYOT-UHFFFAOYSA-N 262.704 2.292 30 40 CEEB C=C(Cl)Cn1cc([N+](=O)[O-])cc(Br)c1=O 95418418 PFTVUYKZLQQFGY-UHFFFAOYSA-N 293.504 2.272 30 40 CEEB Cc1c(N)cc(C#N)n1CC(=O)Nc1ccc(F)cc1 225860208 FCIBIYHMHGYFFZ-UHFFFAOYSA-N 272.283 2.028 30 40 CEEB CC(C)(C)C(=O)CNC(=O)C1(C#N)CCCCC1 96485772 ZVAYQQCPMBKNDL-UHFFFAOYSA-N 250.342 2.192 30 40 CEEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1cn[nH]c1 89904521 NKAZFBHRLARFRU-SECBINFHSA-N 255.281 2.164 30 40 CEEB COc1cc(C#N)ccc1OS(=O)(=O)c1cccs1 12780954 VCURWYMOMRGQSW-UHFFFAOYSA-N 295.341 2.396 30 40 CEEB NC(=S)N/N=C(\c1ccc(Br)cc1)C1CC1 17327655 BOHCDOMEDYHJPP-UVTDQMKNSA-N 298.209 2.396 30 40 CEEB N#CCCN1CCCN(C(=O)Oc2ccccc2)CC1 69739513 DDXLRJCAXLJEBY-UHFFFAOYSA-N 273.336 2.107 30 40 CEEB N#Cc1ccc(Sc2nnnn2Cc2ccccc2)nc1 24989654 FEEFDWQWYQNVKT-UHFFFAOYSA-N 294.343 2.139 30 40 CEEB O=c1[nH]c2ccccc2nc1N/N=C/c1ccc(O)cc1 16676179 CWFKGCCKIBCOCK-CXUHLZMHSA-N 280.287 2.075 30 40 CEEB CCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O 28539016 XGFQVJQXCLZRFH-ZDUSSCGKSA-N 287.400 2.469 30 40 CEEB CCc1cccc2c(/C=N/n3cnnc3S)c[nH]c12 7013195 WIPFPDUCTXKSTC-FRKPEAEDSA-N 271.349 2.493 30 40 CEEB C#CCCCCN1C(=O)N[C@H](c2ccccc2)C1=O 95992578 CBLBZSWPIBDFRG-CYBMUJFWSA-N 256.305 2.083 30 40 CEEB CC(C)Oc1ccccc1Cn1cnc(C#N)c1C#N 126317512 YZABMGZRAZZBEJ-UHFFFAOYSA-N 266.304 2.462 30 40 CEEB COC[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(C)(=O)=O 218351845 UOUVLXSNCLGWDJ-FRRDWIJNSA-N 299.779 2.007 30 40 CEEB CC(C)c1nn(C)c(C#N)c1I 72339276 MQVQWIQBJAASKS-UHFFFAOYSA-N 275.093 2.020 30 40 CEEB CCCCn1c(C#N)cc(N)c1OCCOCC 225876341 DFJUALXELCVFMA-UHFFFAOYSA-N 251.330 2.157 30 40 CEEB C/C=C(C)\C(O)=N\S(=O)(=O)c1ccc(Cl)cn1 96485548 LDIQUBJYDXHLST-CLTKARDFSA-N 274.729 2.346 30 40 CEEB C=CCN1C[C@H](OCc2cccnc2)[C@H]2OCCC[C@H]21 96040941 RFSPAACZBLOUDH-PMPSAXMXSA-N 274.364 2.016 30 40 CEEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccsc3)CCN2C1 96054970 NAKFFNJBZIGNJP-LSDHHAIUSA-N 278.421 2.209 30 40 CEEB C=CCCC(=O)NC[C@@](O)(c1ccoc1)c1ccco1 820450773 WHHAPHRETICLQA-OAHLLOKOSA-N 275.304 2.191 30 40 CEEB Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccco1 8048466 XUBJLXPBEYVFBH-MHWRWJLKSA-N 280.287 2.089 30 40 CEEB N#Cc1cccc(OS(=O)(=O)c2cccc(F)c2)c1 12865246 FBMBCZBTQXMGST-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB COc1ccccc1N/N=C1\C(=O)Nc2ccccc21 17429756 BRQYILOTKRWMBV-UHFFFAOYSA-N 267.288 2.464 30 40 CEEB O=C(NC(=O)c1ccccc1)O[C@H]1CCC[C@H]1S 4706538 DJHXJAOLUCERPV-WDEREUQCSA-N 265.334 2.404 30 40 CEEB C#Cc1cccc(NC(=O)N2C[C@H](C)O[C@H](C)C2)c1 40526904 PTYWCHJXEYXCMZ-TXEJJXNPSA-N 258.321 2.309 30 40 CEEB CCn1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c(C)n1 20606642 KVVWBKJUFCOGHC-AATRIKPKSA-N 288.303 2.075 30 40 CEEB CC(=O)CSc1sc(C(C)=O)c(N)c1C#N 1745542 RKNAVDRDGXBKLI-UHFFFAOYSA-N 254.336 2.086 30 40 CEEB C=CCn1c(=N)n(CCN(CC)CC)c2ccccc21 20146073 JLOIOLCWSYGLBI-UHFFFAOYSA-N 272.396 2.450 30 40 CEEB COC(=O)/C(=N/c1ccc(NC(C)=O)cc1)C(F)(F)F 3222721 HRLWPGCEYWWWHI-YVLHZVERSA-N 288.225 2.453 30 40 CEEB C#CCOc1ccccc1CN1CCCC2(C1)OCCO2 96003622 WSQNZZQCYKUQSX-UHFFFAOYSA-N 287.359 2.038 30 40 CEEB CCCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](C)S1 6593524 BWVSQKZOAXAQML-CNOAHFENSA-N 291.376 2.417 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 6880617 VDUIGXYBIKLKOR-VHSXEESVSA-N 276.317 2.225 30 40 CEEB CN(C)CCNc1oc(-c2cccs2)nc1C#N 4981406 KQEKOQAMDOEHJZ-UHFFFAOYSA-N 262.338 2.248 30 40 CEEB C#CC[C@@H](OC(=O)c1ccnc(N(C)C)c1)c1ccccn1 97164134 RSYCVUMLRRCAFJ-OAHLLOKOSA-N 295.342 2.464 30 40 CEEB C[C@@H]1CCCC[C@H]1OCCn1cnc(C#N)c1C#N 125951751 BPNWLVYLNOTHJT-BXUZGUMPSA-N 258.325 2.222 30 40 CEEB CC(=N/N=C(C)/C(C)=N/O)/C(C)=N/N=C(C)/C(C)=N/O 225621251 YLRZBFQAACVSPY-DXHGILHGSA-N 280.332 2.360 30 40 CEEB CC[C@@H](/C(=N/O)c1ccccc1C)S(=O)(=O)CC 96524615 AMYDENHVBVLCAL-FWJVZWRSSA-N 269.366 2.387 30 40 CEEB N#Cc1ccc(CN[C@@H](CO)Cc2ccccc2)s1 97098987 KLTWAPBILUZEEK-CYBMUJFWSA-N 272.373 2.313 30 40 CEEB C[C@H]1CCOCCN1c1ccc([N+](=O)[O-])c(C#N)c1 97104613 TWMYTKWYYRVBFA-JTQLQIEISA-N 261.281 2.082 30 40 CEEB COc1ccccc1/C=N\N1C(=O)c2ccccc2C1=O 5639510 UPWCHMGRVGASGN-YVLHZVERSA-N 280.283 2.325 30 40 CEEB CCOC(=O)/C(=C/C(Cl)(Cl)Cl)C(C)=O 1621106 ORKYVIFQXHPPHN-GQCTYLIASA-N 259.516 2.435 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 284734 KVQVSXQCSKGYLE-UHFFFAOYSA-N 276.292 2.418 30 40 CEEB N#C[C@H](Cc1cccnc1)C(=O)Nc1ccccc1 420071 WSOIXRNEKKXRIJ-ZDUSSCGKSA-N 251.289 2.403 30 40 CEEB N#Cc1cnc(SCC(=O)c2ccc(F)cc2)nc1N 23105872 PSJRRTTVZQHFTR-UHFFFAOYSA-N 288.307 2.045 30 40 CEEB O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)ON=C1CCCCC1 100981284 PNBKPFSEHWMYCD-XRRVDJEJSA-N 277.320 2.373 30 40 CEEB CC1=NOC(=O)/C1=N\Nc1ccccc1C(F)(F)F 18192086 SPIOSRPSLPXYAN-SXGWCWSVSA-N 271.198 2.406 30 40 CEEB C[C@@H](OC(=O)C1CCC1)C(=O)Nc1cccc(C#N)c1 5507429 SRGKEGQXYFHZHL-SNVBAGLBSA-N 272.304 2.229 30 40 CEEB CC[C@H](C)OCc1nc(-c2ccc(C#N)cn2)no1 90108033 VFCRIZZJIFWFMX-VIFPVBQESA-N 258.281 2.318 30 40 CEEB C#C[C@H](C)OC(=O)c1cnn(Cc2ccccc2)c1 96442452 LSZFZNJPPZOVAF-LBPRGKRZSA-N 254.289 2.110 30 40 CEEB CCO[C@H]1CCCN(c2nc3ccccn3c2C#N)C1 97082396 PJQJWVFVQBKKSH-LBPRGKRZSA-N 270.336 2.211 30 40 CEEB C=C(Br)Cn1c(C)nn(C(C)(C)C)c1=O 97235220 QEPYBNTUBXVANJ-UHFFFAOYSA-N 274.162 2.017 30 40 CEEB CS(=O)(=O)N(CC1CCC1)c1cccc(C#N)c1 89484405 TUKPLRQPZGPEAA-UHFFFAOYSA-N 264.350 2.124 30 40 CEEB C=CCNc1nn(-c2ccc(CC)cc2)nc1C#N 256047718 ODWDQIYGJNUQTD-UHFFFAOYSA-N 253.309 2.299 30 40 CEEB Cc1nc(-c2ccc(O)c(C#N)c2)sc1C(=O)O 3186 ZJDGVDDELZNDRA-UHFFFAOYSA-N 260.274 2.394 30 40 CEEB in-vitro N#Cc1cccc(N2CCN(c3ccccc3)CC2)n1 80116542 SBFLMGYLWYQTLX-UHFFFAOYSA-N 264.332 2.280 30 40 CEEB N#C[C@@H](C(=O)c1ccc(F)cc1)C(=O)N1CCCCC1 103502392 OQZQKLYLVDIMOR-ZDUSSCGKSA-N 274.295 2.161 30 40 CEEB N#C[C@H](C(=O)c1cccc(Cl)c1)C(=O)N1CCCC1 103502550 LUKCKKRYDWPDRA-GFCCVEGCSA-N 276.723 2.285 30 40 CEEB C[C@@H]([C@@H](C)NCCOc1ccc(C#N)cc1)n1cccn1 69899287 PUSWPPMAJGZZBJ-KGLIPLIRSA-N 284.363 2.373 30 40 CEEB C=C(C)CNC(=S)N(C)C[C@@H]1COc2ccccc2O1 48228782 MOXSCCSPRVVFSA-GFCCVEGCSA-N 292.404 2.209 30 40 CEEB CCOc1ncnc2c1CN(Cc1ccc(C#N)cc1)CC2 65462929 AVXKLGCNYWWNBW-UHFFFAOYSA-N 294.358 2.305 30 40 CEEB CCCC(=O)O/N=C(\N)c1c(C)cc(C)nc1Cl 4771505 GDZNPPHUECHZRW-UHFFFAOYSA-N 269.732 2.315 30 40 CEEB C=CCSc1nnc2nnc3c4ccccc4[nH]c3n12 5631299 BWSJVAPXTGEQGG-UHFFFAOYSA-N 282.332 2.432 30 40 CEEB CN(CC#N)C(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 69535251 YLDMWSQRBAPFTQ-AWEZNQCLSA-N 289.354 2.020 30 40 CEEB C=CCN(c1ccc2nnc(C(F)(F)F)n2n1)C1CC1 95458790 DHGPCMFIJBFGCV-UHFFFAOYSA-N 283.257 2.298 30 40 CEEB Cn1/c(=N/N=C/[C@H]2CCOC2)sc2ccccc21 95946973 ZWVXCWAJOKSQDW-RJZUPASGSA-N 261.350 2.163 30 40 CEEB CN(C)C(=O)[C@@H](Cc1ccccc1)Nc1ncccc1C#N 95975494 RYNAILYLIYPEAC-OAHLLOKOSA-N 294.358 2.065 30 40 CEEB CC(C)(C#N)c1ccccc1CN1C(=O)[C@@H]2CCCN2C1=O 89620864 JAYMUROSJGDAFF-AWEZNQCLSA-N 297.358 2.414 30 40 CEEB O=C(O)COc1c(Cl)cc(/C=N/O)cc1Cl 409071495 RUNNJCQGJLRRPA-KGVSQERTSA-N 264.064 2.265 30 40 CEEB C#CCOC(=O)c1cc(Br)cc2nc[nH]c12 73633943 SJTDFUMCYZHQEB-UHFFFAOYSA-N 279.093 2.115 30 40 CEEB Cc1cccnc1NC(=O)[C@@H]1CCCN(C(C)(C)C#N)C1 195572077 PVJPCPIOUODMSC-CYBMUJFWSA-N 286.379 2.343 30 40 CEEB Cc1noc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 41122224 HBUPZYMWLXEPOM-CQSZACIVSA-N 296.330 2.270 30 40 CEEB CCC[C@@H]1CCN(/C(=N/C)NCCc2cccnc2)C1 195534120 RMFUGONNXBLKSX-OAHLLOKOSA-N 274.412 2.322 30 40 CEEB N#Cc1cccc(C(=O)N(CCO)Cc2ccccc2)c1 48132725 YPEBVBXBUZLVFJ-UHFFFAOYSA-N 280.327 2.193 30 40 CEEB CCNC(=S)N/N=C/c1ccc(Br)cc1 5952614 NBLIWGZURAYKGM-NTUHNPAUSA-N 286.198 2.267 30 40 CEEB N#Cc1ccc(C(=O)NCC#Cc2ccccc2)cc1 12735270 YFJVVECLAFECSN-UHFFFAOYSA-N 260.296 2.340 30 40 CEEB O=C(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F 100045423 CZTBTZZANBJSLY-UHFFFAOYSA-N 280.042 2.471 30 40 CEEB C/N=C(/N)NC[C@@H](c1cccc(Cl)c1)N1CCCC1 58184949 UUMNGRIHEQRTJD-ZDUSSCGKSA-N 280.803 2.011 30 40 CEEB CC(C)(C#N)NC(=O)Cc1cc(-c2ccccc2)on1 62327649 WIKWTEUNLGTPTP-UHFFFAOYSA-N 269.304 2.302 30 40 CEEB Fc1cccc(Cl)c1/C=N/Nc1ccc2nncn2n1 4427155 SIKJVYUSQUBZSD-GIDUJCDVSA-N 290.689 2.363 30 40 CEEB CCC(C)(C)NS(=O)(=O)c1ccccc1C#N 7376777 AKYWHPVGFYCXAP-UHFFFAOYSA-N 252.339 2.025 30 40 CEEB N#Cc1ccc(NCCNc2ncccc2C#N)c(F)c1 79016904 DTRWDMPYZAXSPD-UHFFFAOYSA-N 281.294 2.488 30 40 CEEB N#Cc1cccc(NC(=O)NCCc2ccc(O)c(O)c2)c1 95397511 DEEBQFYWUZPLTF-UHFFFAOYSA-N 297.314 2.334 30 40 CEEB N#Cc1c(N)sc2c1CCN(c1cncc(Cl)n1)C2 75094681 JWEXEDJCHVHRDV-UHFFFAOYSA-N 291.767 2.208 30 40 CEEB C[C@]1(CO)CCC[C@]2(C)[C@H]3CCC(=O)C=C3[C@@H](O)C[C@@H]12 87492974 ZAYXCFZRTAJXMC-SMLCLMEVSA-N 278.392 2.462 30 40 CEEB C=CCN1CC[C@]2(CN(Cc3cccc(C)n3)C[C@H]2C)C1=O 96201677 FERWCFAQERGDMH-RDTXWAMCSA-N 299.418 2.246 30 40 CEEB C/N=C(/NCc1ccco1)N[C@H]1[C@@H]2c3ccccc3C[C@H]21 246070090 SAPHFABCZBJXLI-BZUAXINKSA-N 281.359 2.283 30 40 CEEB CN(Cc1cnn(C)c1)Cc1ccc(C#N)cc1F 95946891 CXRRMZFEXNAEJA-UHFFFAOYSA-N 258.300 2.063 30 40 CEEB COc1ccc(C(=O)/C=C(\C)N2CCOCC2)cc1 15228261 VDRBPBYFPTZMHT-VAWYXSNFSA-N 261.321 2.114 30 40 CEEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO 33374172 NFKLPTMMLYYXEQ-KFWWJZLASA-N 286.436 2.059 30 40 CEEB C=C(C)CNC(=S)NC1[C@H]2CCC[C@H]1CN(C1CC1)C2 102126341 JNLPUZPZZYPYDT-STQMWFEESA-N 293.480 2.290 30 40 CEEB COC(=O)[C@@H](C)N(Cc1ccccc1C#N)C1CC1 69658303 DSESKZMCNIHFBN-LLVKDONJSA-N 258.321 2.084 30 40 CEEB Cc1cc(OCC(=O)n2ncc(C#N)c2N)ccc1Cl 60476883 CCSIDVPPEMALOT-UHFFFAOYSA-N 290.710 2.018 30 40 CEEB O=C(OCC#Cc1ccccc1)c1c[nH]c(=O)c(Cl)c1 56232399 PFJFXIYGKYUNAP-UHFFFAOYSA-N 287.702 2.237 30 40 CEEB Cc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C#N)n1 70462475 YGJUHIZPQCPXCU-UHFFFAOYSA-N 261.266 2.044 30 40 CEEB C=C(C)CNC(=S)N/N=C/c1ccc(NC(C)=O)cc1 13683660 HGXWYWHHYQJKLD-CXUHLZMHSA-N 290.392 2.019 30 40 CEEB N#Cc1ccc(CN2CCN(Cc3cscn3)CC2)cc1 49971241 WMZZWJCMKXNNEQ-UHFFFAOYSA-N 298.415 2.333 30 40 CEEB CCC[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O 6636396 HRIOPLIHPIWSLE-ZECSTPGPSA-N 261.350 2.408 30 40 CEEB CCCCCN1CC(=O)N[C@@H]1c1cccc(C#N)c1 97052976 CCASRMZPBNCMGO-HNNXBMFYSA-N 257.337 2.179 30 40 CEEB C[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])Cn1ccnc1 76921782 NFMJCJYELKCQKL-NSHDSACASA-N 285.307 2.411 30 40 CEEB O/C(Cc1cccnc1)=N\c1nc(C2CCC2)n[nH]1 97376627 IXACDLGDCRMBAN-UHFFFAOYSA-N 257.297 2.298 30 40 CEEB CC1CC(C#N)(C(=O)N[C@@H]2CCN(CC3CCCC3)C2)C1 84686131 JSRWDHSGAYQUQX-GNHJJJEISA-N 289.423 2.307 30 40 CEEB N#CCCN(c1nc2sccn2c1[N+](=O)[O-])C1CC1 75105822 YSGLFFYXFUYONV-UHFFFAOYSA-N 277.309 2.186 30 40 CEEB COc1cccc(CNc2cc(C#N)ccc2[N+](=O)[O-])n1 183770500 UKAMVEPCARORNG-UHFFFAOYSA-N 284.275 2.482 30 40 CEEB C=CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1 44264587 YUQCYHUDMZQMOQ-UHFFFAOYSA-N 261.712 2.442 30 40 CEEB COC(=O)[C@H]1O[C@@]1(C)c1ccc(F)c(Br)c1 85657629 DRLZJAXHIIQSEM-KOLCDFICSA-N 289.100 2.375 30 40 CEEB C=CCN1CCC[C@]12CCCN(c1ccc(C)nn1)C2 96071464 INSIWRZSLYTGEF-INIZCTEOSA-N 272.396 2.406 30 40 CEEB N#Cc1cc(CSCCN2CCOCC2)ccc1F 96485719 PNCUAXUKGBUPKW-UHFFFAOYSA-N 280.368 2.263 30 40 CEEB C[C@@]1(CNC(=O)C2(C#N)CCCC2)CCCC[C@H]1O 96450843 KYZLXNIZNKRNMA-OCCSQVGLSA-N 264.369 2.128 30 40 CEEB CC(C)C(/C=C/c1ccccc1)=N/NC(=S)NN 17250063 XVUQSJBHVRFVJF-LFZNACJFSA-N 262.382 2.050 30 40 CEEB C[C@H]1C[C@@H]1C(=O)N1CCCN(c2ccccc2C#N)CC1 46849511 HVFYJIREDALQOB-ZFWWWQNUSA-N 283.375 2.253 30 40 CEEB Cn1cccc1/C=N\NC(=S)Nc1ccccc1 56681729 DNSTVJBRUNYBGH-UVTDQMKNSA-N 258.350 2.346 30 40 CEEB N#Cc1ccc(OCC(=O)OCc2ccco2)cc1 3258695 ATTITAUWHNXHQE-UHFFFAOYSA-N 257.245 2.273 30 40 CEEB CCOc1ccc(C#N)cc1NCC(=O)N1CCCCC1 58137385 RMBSLPZPXLPILU-UHFFFAOYSA-N 287.363 2.381 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1N1CCCSCC1 58407545 TYHJBUCGOHKXCN-UHFFFAOYSA-N 263.322 2.410 30 40 CEEB N#Cc1ccc(Cn2cnc3ccccc3c2=O)c(F)c1 11204120 USDGUKXGTPHDEZ-UHFFFAOYSA-N 279.274 2.456 30 40 CEEB CCC(=O)N[C@H]1CCCN(c2cccc(F)c2C#N)C1 69557954 CCSBTVXUSIHHFI-NSHDSACASA-N 275.327 2.192 30 40 CEEB C=CCNC(=S)N/N=C/c1[nH]ncc1-c1ccccc1 5214820 HQYANKPIWGWSEY-LICLKQGHSA-N 285.376 2.061 30 40 CEEB CC(C)C/C(N)=N/OCC(=O)N1[C@H](C)CCC[C@H]1C 67385860 RLVYMDFNTBPECV-VXGBXAGGSA-N 269.389 2.111 30 40 CEEB C=C(C)CNC(=S)NNc1ncnc2sccc12 7973865 VNRSQVBROSWLMS-UHFFFAOYSA-N 279.394 2.058 30 40 CEEB Nc1nc(SCC#Cc2ccc(Cl)cc2)n[nH]1 84383806 WVWXVCXOMGANDV-UHFFFAOYSA-N 264.741 2.184 30 40 CEEB CC[C@@H](C#N)NCc1ccc(CN[C@H](C#N)CC)cc1 31870877 RXHDPCPJBAUHQE-HOTGVXAUSA-N 270.380 2.470 30 40 CEEB N#Cc1c(CN2CCn3ccnc3C2)cn2ccccc12 97201667 XASKTVLISJLVED-UHFFFAOYSA-N 277.331 2.023 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccco1 96057818 JKTRSKCJPCFZQK-RRFJBIMHSA-N 263.337 2.214 30 40 CEEB C[C@@H]1[C@@H](NCCC(=O)N(C)CCC#N)CCC[C@H]1C 248549360 HHVYUKXFFUNCPS-RDBSUJKOSA-N 265.401 2.163 30 40 CEEB CCCCCCC[n+]1cccc(C(=O)N2CCOCC2)c1 2022807 IPLAGMODOQYRJW-UHFFFAOYSA-N 291.415 2.417 30 40 CEEB COc1ccc(-c2nnc(SCC#N)o2)c(OC)c1 5170753 NBAFIGVTORISOY-UHFFFAOYSA-N 277.305 2.369 30 40 CEEB C=CCNC(=O)/C=C/c1ccc2c(c1)OCCCO2 15566071 NDGCMZSVJUCQEP-FNORWQNLSA-N 259.305 2.163 30 40 CEEB CC(C)(C)C/C(O)=N/S(=O)(=O)C[C@@H]1CCCCO1 71892465 XUDQJLCEQLQHAA-JTQLQIEISA-N 277.386 2.278 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc2ccccc12 95394007 WTGJLOSMLJRLEJ-OWCLPIDISA-N 292.338 2.398 30 40 CEEB O=S(=O)(/N=C(\O)c1ccccc1)c1cncc(Cl)c1 95440728 LRYZYMCJWOVEJU-UHFFFAOYSA-N 296.735 2.429 30 40 CEEB C=CCN(Cc1ccc(Cl)s1)C(=O)CCN 37800132 FAJVPTPESMFOPB-UHFFFAOYSA-N 258.774 2.265 30 40 CEEB O=[N+]([O-])c1ccc(O/N=C2/CN3CCC2CC3)cc1 30952671 BQAFRSHCCMFZNZ-YPKPFQOOSA-N 261.281 2.055 30 40 CEEB C=CCN(CC=C)C(=O)Cn1c(C=O)nc2ccccc21 41058273 PYTMUFNFTLHNCR-UHFFFAOYSA-N 283.331 2.049 30 40 CEEB C=CCS(=O)(=O)/N=C(\O)c1cccc2ncccc12 96493311 JFDWUGMHNHLPJC-UHFFFAOYSA-N 276.317 2.055 30 40 CEEB C=CCNc1nn(-c2ccc(C)c(C)c2)nc1C#N 256048748 VXYIQTYNTMOGFX-UHFFFAOYSA-N 253.309 2.354 30 40 CEEB OCCOCCC(F)(C(F)(F)F)C(F)(F)F 1083806383 RMYPJXVDKAYKPQ-UHFFFAOYSA-N 258.133 2.218 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)c2cn[nH]c2c1 205151296 PZICMDADBFSQOZ-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB Nc1ncnc(N/N=C/c2ccc(Cl)cc2)c1[N+](=O)[O-] 5446933 HQCPSFSGLFSTQW-FZSIALSZSA-N 292.686 2.066 30 40 CEEB COc1cccc(-c2nc(=S)[nH]c(O)c2C#N)c1 16989873 KJJIVLJUFAMCFJ-UHFFFAOYSA-N 259.290 2.392 30 40 CEEB C=CCO[C@@H](C)C(=O)OCc1cccc(OC)c1 60108828 MPAZMZVKLUCQQM-NSHDSACASA-N 250.294 2.330 30 40 CEEB C[C@@H](C#N)Sc1nc2sc3c(c2c(=O)n1C)CCC3 3373655 NEWGLUBQIRZCAA-ZETCQYMHSA-N 291.401 2.488 30 40 CEEB CN1CCc2c(C#N)c(Cl)nc(N3CCCC3)c2C1 20827495 INOZFWQBJMAQFP-UHFFFAOYSA-N 276.771 2.195 30 40 CEEB Cc1n[nH]c(NN=C2CCC(C(C)(C)C)CC2)nc1=O 6210908 VSOPKWOSPLATIY-UHFFFAOYSA-N 277.372 2.478 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H](O)c2ccccc2)c1 35109066 GZSAIGGYNGEXDR-OAHLLOKOSA-N 266.300 2.022 30 40 CEEB Cc1ccc(-n2nc(C)cc2NC(=O)CC#N)cc1 3324624 OMUUIKXCAZSGPT-UHFFFAOYSA-N 254.293 2.341 30 40 CEEB C=C(C)CN(CC)CC(=O)NCc1cccs1 69529346 NMJWBHLDQMLUCP-UHFFFAOYSA-N 252.383 2.262 30 40 CEEB COc1cc(C)ccc1OCC(=O)NC1(C#N)CCCC1 14240774 UAABWGAKAKYSCX-UHFFFAOYSA-N 288.347 2.335 30 40 CEEB N#Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1 9253078 JQOHDOFZNYHXCY-UHFFFAOYSA-N 294.310 2.259 30 40 CEEB C#CCN(Cc1cccc(C)n1)C(=O)c1ccc(F)nc1 96443237 BHGUBWSATZYEAC-UHFFFAOYSA-N 283.306 2.200 30 40 CEEB N#Cc1ncn(Cc2c(F)cccc2Cl)c1C#N 97046122 YAEDPVDWUYDICC-UHFFFAOYSA-N 260.659 2.467 30 40 CEEB Cc1cccc(NCCOc2cccc(C#N)c2)c1C(N)=O 72301922 WRSCKDUWAVXOSK-UHFFFAOYSA-N 295.342 2.457 30 40 CEEB CCOC(=O)/C(=C(/Nc1ccccc1)SC)[N+](=O)[O-] 85423843 OTBRPYKHBLHKOX-ZHACJKMWSA-N 282.321 2.470 30 40 CEEB N#Cc1cc(CN2CCC[C@@H]2CCCO)ccc1F 95965452 FPYXMUPMIJCKAD-CQSZACIVSA-N 262.328 2.434 30 40 CEEB C=CCNc1cccc(C(=O)N2CCSCC2)c1 89116548 VTKQCAJDFDSJRX-UHFFFAOYSA-N 262.378 2.474 30 40 CEEB N#Cc1ccc(-n2cc(I)cn2)cc1 79903167 WXPRXXLCEZGKON-UHFFFAOYSA-N 295.083 2.349 30 40 CEEB C=C(C)CN1C(=O)CCc2cc(OCC(=O)O)ccc21 218785120 MJLJRQNWRJQSDP-UHFFFAOYSA-N 275.304 2.005 30 40 CEEB C#CCNC(=O)NCC1(Sc2ccccc2)CC1 69039311 AZXKXDTVRRRJNM-UHFFFAOYSA-N 260.362 2.244 30 40 CEEB C#CCN[C@@H]1CCOc2ccc(Br)cc21 37184912 ZFTAODXBBWCGTN-LLVKDONJSA-N 266.138 2.496 30 40 CEEB in-vitro O=C1N[C@@H](c2ccc(F)cc2)C(C(=O)c2ccco2)=C1O 808104 GXVYHAMZRIRTLP-LBPRGKRZSA-N 287.246 2.285 30 40 CEEB CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1ccc(C#N)cn1 69668447 CDMGNDTWMQKERM-HUUCEWRRSA-N 298.390 2.323 30 40 CEEB C/C(=N\O)[C@@]1(C)N(O)C(C)(C)C(c2cccs2)=[N+]1[O-] 7787395 IIDVHAMXBQRPLR-FMNNIJNLSA-N 283.353 2.097 30 40 CEEB C=CCNC(=O)CSc1nc(C)cc(C(F)(F)F)n1 2790184 SEURKZCAMNZLQL-UHFFFAOYSA-N 291.298 2.198 30 40 CEEB CCOC(=O)/C(Cc1ccnc2ccccc12)=N/O 102875177 YCXMFQRMXBZLJQ-DTQAZKPQSA-N 258.277 2.171 30 40 CEEB N#Cc1cccnc1NC[C@H]1Cc2ccccc2O1 25569863 ZLOAFPKBDCIAOY-CYBMUJFWSA-N 251.289 2.369 30 40 CEEB CCCN(CC1CC1)c1nc(N)c(C#N)c(CC#N)c1C#N 25703058 CSENNWKBQHCGNC-UHFFFAOYSA-N 294.362 2.100 30 40 CEEB CCc1c(-c2csc(N=C(N)N)n2)[nH]c(C)c1C(C)=O 49078853 RMIIUQZUCWLAPV-UHFFFAOYSA-N 291.380 2.117 30 40 CEEB N#Cc1ccc(CNC(=O)[C@H]2COc3ccccc32)c(F)c1 72282012 WJKCJGQFTJVLSU-AWEZNQCLSA-N 296.301 2.490 30 40 CEEB CC(C)Nc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C#N 225728332 GKKLLTQBFITJCV-UHFFFAOYSA-N 250.214 2.195 30 40 CEEB C=C(C)COC(=O)c1cccc(N2CCNC2=O)c1C 96441836 VHYKAIBBAHYECC-UHFFFAOYSA-N 274.320 2.258 30 40 CEEB N#Cc1ccnc(OC[C@@H]2CCCN(Cc3cocn3)C2)c1 1776007833 GTPQLBHTBRGOMR-CQSZACIVSA-N 298.346 2.232 30 40 CEEB C/C(=C/C(=O)O)C(=O)Nc1sc2c(c1C#N)CCCC2 2696556 HFWUHKFWQLSUDZ-VURMDHGXSA-N 290.344 2.468 30 40 CEEB C=C1[C@H]2CC3=C(C)C(=O)O[C@@]3(OC)C[C@@]2(C)CC[C@H]1O 253369488 DCLHFFDLHGUMDU-CUBALJKWSA-N 278.348 2.330 30 40 CEEB biogenic,in-vitro N#CC1(c2c(O)nc3n(c2=O)CCCS3)CCCCC1 1308563 QHJGMZPEDHLTCD-UHFFFAOYSA-N 291.376 2.170 30 40 CEEB C=C(Cl)CN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 40474040 HPHFFMLSKOYVTM-LLVKDONJSA-N 283.755 2.305 30 40 CEEB O=[S@@]1OC[C@@H](COc2cccc3ccccc23)O1 4903611 HSQKZKRBNJUMTE-ZMZPIMSZSA-N 264.302 2.213 30 40 CEEB C=CCNC(=S)/N=c1\ccccn1Cc1ccccc1 100510636 QGSQGVMDJJAAJC-OBGWFSINSA-N 283.400 2.498 30 40 CEEB C=CC[n+]1c2n(c3ccccc3c1=O)CCCCC2 3195278 GOVGEZYTOWKURN-UHFFFAOYSA-N 255.341 2.201 30 40 CEEB N#Cc1cc2c(nc1O)CCN(Cc1ccccc1)C2 43404427 QYRRQLGZTVTRME-UHFFFAOYSA-N 265.316 2.217 30 40 CEEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)C1CCCC1 48540711 MPKLLLVRQWQRIE-CQSZACIVSA-N 270.332 2.202 30 40 CEEB Cc1ccc2nc(CSc3ncc(C#N)c(N)n3)cn2c1 8481873 FFVPGMFNJHDCIZ-UHFFFAOYSA-N 296.359 2.179 30 40 CEEB N#Cc1ccc(COc2ccccc2C(N)=O)cc1 5342395 ANASJWNMXGJKTC-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB C=CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2C 14815157 FEJFVNURZNTBOF-UHFFFAOYSA-N 270.336 2.070 30 40 CEEB C=CCN1CC[C@@H]2[C@H]1CCN2Cc1csc(C)n1 306140576 UXQHISHGUXQOLY-ZIAGYGMSSA-N 263.410 2.286 30 40 CEEB CC(C)(C)[C@@H](C#N)NC(=O)c1cc(F)c(F)c(O)c1F 97374912 DBUTZHIJYSGFQI-MRVPVSSYSA-N 286.253 2.478 30 40 CEEB N#Cc1cccc(/C=C/C(=O)N2CCC(C#N)CC2)c1 61584660 VLCYTULTROZTEA-SNAWJCMRSA-N 265.316 2.334 30 40 CEEB C[C@H](Cn1cccn1)OC(=O)c1cccc(C#N)c1 83796465 GHPTWEUZQNORMQ-LLVKDONJSA-N 255.277 2.000 30 40 CEEB CCCCCn1c(C#N)cc(N)c1OCCOC 225875853 QRWPHTHKQPMOMD-UHFFFAOYSA-N 251.330 2.157 30 40 CEEB Cc1cccc(/C(O)=N/[C@@H](CC(=N)O)C2CCOCC2)n1 331049436 XDJVEZVLPVZKQX-ZDUSSCGKSA-N 291.351 2.415 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccnc(C#N)c2)C1 96300596 QILKYBHHUCMWQW-CYBMUJFWSA-N 289.335 2.341 30 40 CEEB CC(C)CN1CC[C@H](CNc2ccc(C#N)cn2)C1 97200673 NERRYAPJFOFOQV-CQSZACIVSA-N 258.369 2.343 30 40 CEEB CCOc1ccc(N[C@@H](C)C(=O)N(C)CCC#N)cc1F 71902535 LFVPPHPZXSUYMK-NSHDSACASA-N 293.342 2.397 30 40 CEEB CN(C)C(=O)CSc1nc2ccccc2cc1C#N 1331075 OOCJOSQHKUMJAW-UHFFFAOYSA-N 271.345 2.287 30 40 CEEB N#C[C@H](Cc1ccc(Br)cc1)C(=O)O 16697039 UQMOOHVOTODDDE-QMMMGPOBSA-N 254.083 2.216 30 40 CEEB Cn1nccc1C(=O)Nc1sc2c(c1C#N)CCC2 78646 YBLUMEBUXOODKA-UHFFFAOYSA-N 272.333 2.094 30 40 CEEB Cc1ccccc1NCC(=O)N[C@](C)(C#N)C(C)C 40461243 HPEJDHVWXKEOFM-OAHLLOKOSA-N 259.353 2.461 30 40 CEEB COC(=O)C(=C\N(C)C)/N=C/c1ccc(Cl)cc1 100916706 SXXCMYIFCGKWKX-DAJAYKEYSA-N 266.728 2.335 30 40 CEEB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21 4104819 NQJVZXLJUUTCFR-RNRQDCIKSA-N 266.337 2.053 30 40 CEEB biogenic,in-vitro O=C(C[n+]1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 4902532 QBWYFZLGPAHJPH-UHFFFAOYSA-O 292.702 2.174 30 40 CEEB C=C[C@H](C)NC(=O)NCc1ccn(-c2ccc(F)cc2)n1 89894454 WXVGQIMTMNVAMG-NSHDSACASA-N 288.326 2.385 30 40 CEEB CN(C[C@H](O)c1ccc(F)cc1)c1ccc(C#N)cn1 69772740 WSLFSNVPUKYPFZ-AWEZNQCLSA-N 271.295 2.262 30 40 CEEB C=CCn1c(SCC(C)=O)nc2ccccc2c1=O 3220355 LGVDOIVERRPHIU-UHFFFAOYSA-N 274.345 2.264 30 40 CEEB CCOCc1c(/C(O)=N/S(C)(=O)=O)oc2ccccc12 44966064 LALZBARXQSTUBQ-UHFFFAOYSA-N 297.332 2.234 30 40 CEEB N/C(=N/OCC(=O)NC1CCCCCC1)c1ccccc1 28774917 OOBYJYKREQZUAF-UHFFFAOYSA-N 289.379 2.163 30 40 CEEB O=C(OCCC#Cc1ccccc1)[C@@H]1CCCOC1 76090902 SBNFHTSSMGHWER-OAHLLOKOSA-N 258.317 2.398 30 40 CEEB N#CCCCS(=O)(=O)N1CCC[C@H]1c1ccco1 72286584 BTWQYPCEWOCAAC-NSHDSACASA-N 268.338 2.050 30 40 CEEB N#C[C@H](C(=O)C1CCOCC1)c1nc2ccccc2o1 78735834 SHZQRYJKMKZXAW-LLVKDONJSA-N 270.288 2.431 30 40 CEEB C#CCNC(=O)N1CC[C@H](OCCCc2ccccc2)C1 79940235 HRQQEMIOTXPUED-INIZCTEOSA-N 286.375 2.053 30 40 CEEB COc1ccc(NC(=O)[C@@](C)(OC)C2CC2)c(C#N)c1 225812727 QMXXGPKPGLBMJN-HNNXBMFYSA-N 274.320 2.320 30 40 CEEB C=CCN1CCN(C(=O)c2ccncc2)Cc2cccnc21 96060958 IHMDNVMNKCZKNK-UHFFFAOYSA-N 294.358 2.125 30 40 CEEB C=CCNc1nn(-c2ccccc2Cl)nc1C(=O)O 256046463 GBIXNFIITVRGJW-UHFFFAOYSA-N 278.699 2.217 30 40 CEEB Cc1nc(C)c(C(=O)/C=C/c2cccc(F)c2)c(=O)[nH]1 40490346 OVAJFMBFAQRKAZ-VOTSOKGWSA-N 272.279 2.422 30 40 CEEB N#Cc1ccc(Oc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1 7718829 WBEORGBYFZJWHH-UHFFFAOYSA-N 283.243 2.358 30 40 CEEB COCc1cc(C)nc(N/N=C/c2ccncc2)c1C#N 4738195 HQCCFGCLRWKKGL-GIJQJNRQSA-N 281.319 2.249 30 40 CEEB C[C@@H]1CCc2c(sc3ncn(CC#N)c(=O)c23)C1 949485 QHNBLKISIXXWQC-MRVPVSSYSA-N 259.334 2.106 30 40 CEEB COC(=O)[C@@]1(COCc2ccccc2)CCC[C@H]2O[C@@H]21 102942816 DMQXLAPMSKEJED-IJEWVQPXSA-N 276.332 2.314 30 40 CEEB C=CCNC(=S)Nc1cc(OC)cc(OC)c1 3204233 GEWVRGLKHDDNKY-UHFFFAOYSA-N 252.339 2.176 30 40 CEEB CCN(CCC#N)S(=O)(=O)c1cc(C)ccc1F 69321804 ZFWPMKBDHLTKGT-UHFFFAOYSA-N 270.329 2.058 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(O)c2)cc1 5415746 ZYTGGZGVQXNPMR-XNTDXEJSSA-N 290.344 2.013 30 40 CEEB CC/C(=N\n1c(S)nnc1CC)c1ccc(O)cc1 5832873 JVZITMOCUXMTCI-LFIBNONCSA-N 276.365 2.497 30 40 CEEB CC[C@@](C)(NCC#Cc1ccc(C(F)(F)F)cc1)C(N)=O 89941951 ZWMIXAIYHZXTLW-CQSZACIVSA-N 298.308 2.301 30 40 CEEB N#Cc1ccc(OCCNC(=O)Cc2ccccc2O)cc1 76211448 UWSOVVXOYWJXRR-UHFFFAOYSA-N 296.326 2.002 30 40 CEEB COc1ccc(C#N)cc1CSCCN1CCOCC1 96485718 HIRZMPKKFHRUAE-UHFFFAOYSA-N 292.404 2.132 30 40 CEEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3ccncc3)C2)C1 96048220 MKNNWZQGPBVIOZ-IAGOWNOFSA-N 288.391 2.408 30 40 CEEB Cc1nc(N2C[C@H](C)O[C@@H](C)C2)c(C#N)c(C)c1[N+](=O)[O-] 19854742 NFHCFEHFYKOOHE-IUCAKERBSA-N 290.323 2.092 30 40 CEEB COc1ccc(C=Nn2cn[n+](-c3ccc(C)cc3)c2)cc1 257353754 SYEKFEXZCUYJSL-UHFFFAOYSA-N 293.350 2.359 30 40 CEEB CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 6272795 YEZILDNVXZYIHD-ZDUSSCGKSA-N 289.291 2.154 30 40 CEEB CCCCCCCNC(=O)C(=O)NCc1ccccc1 103768660 NQGYURHXQZMXSF-UHFFFAOYSA-N 276.380 2.389 30 40 CEEB CC(C)(C)OC(=O)Nc1cccc(/C(N)=N/O)c1 32917269 JNQPZLNSWMBXIH-UHFFFAOYSA-N 251.286 2.128 30 40 CEEB in-vitro N#Cc1cccc(CNC2CCC3(CC2)OCCO3)c1 37748743 RTAXERNIQATEOW-UHFFFAOYSA-N 272.348 2.334 30 40 CEEB CCOc1cc2c(cc1OCC)CN(CC#N)CC2 57950668 FZDFFSZNFDBDSN-UHFFFAOYSA-N 260.337 2.366 30 40 CEEB COC(=O)/C(=C/c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 2289115 VWZJEAFCNMYSKX-QPEQYQDCSA-N 288.259 2.092 30 40 CEEB CN(C)/C(=N/S(=O)(=O)c1cccs1)c1ccccc1 4111957 VKPAALSISDVZLM-BUHFOSPRSA-N 294.401 2.445 30 40 CEEB C[C@H](Nc1ncnc2c1cnn2CCC#N)c1ccccn1 65519874 JALROJQPFLEYMJ-NSHDSACASA-N 293.334 2.308 30 40 CEEB C/C(=N\OCC(=O)Nc1cc(C)on1)c1cccs1 5447119 IVCKTUZMBYPQGA-NTEUORMPSA-N 279.321 2.424 30 40 CEEB C=C(C)CNC(=S)N1CCC[C@H](c2nc(C)no2)C1 66007584 OCVWQBLYHMGZAY-NSHDSACASA-N 280.397 2.008 30 40 CEEB CCOC(=O)c1cnn(-c2cccc(C#N)c2)c1C 8728702 MKNUPIXJBOEBSB-UHFFFAOYSA-N 255.277 2.229 30 40 CEEB C#CCN(CCc1ccncc1)Cc1cccc(C)n1 76089770 NVNCFAAKADARGC-UHFFFAOYSA-N 265.360 2.463 30 40 CEEB N#CCN(Cc1nnc(-c2ccc(F)cc2)o1)C1CC1 72583010 ZPEKEIIJOVPVIA-UHFFFAOYSA-N 272.283 2.364 30 40 CEEB N#C[C@@H](C(=O)NCc1ccco1)c1nc2ccccc2[nH]1 95443911 ZQODDLQQRHOGDZ-LLVKDONJSA-N 280.287 2.079 30 40 CEEB COC(=O)N1CC[C@H](Nc2c(F)cc(C#N)cc2F)C1 78406340 IOCOZIUSKKSHDC-VIFPVBQESA-N 281.262 2.089 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1nc(C)nc2c1cnn2C 853951573 ADHNFUMKKVEMKX-TXEJJXNPSA-N 269.352 2.359 30 40 CEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)C1(C#N)CCC1 58280070 CFVJHBPKEYJDLF-GFCCVEGCSA-N 283.331 2.230 30 40 CEEB N#Cc1ccc(OCCN2CCC[C@H](N3CCCC3)C2)cc1 65591957 VVXCAGAVBLJDEE-KRWDZBQOSA-N 299.418 2.497 30 40 CEEB COCCNC(=S)N/N=C(\C)c1ccc(C)c(C)c1 5119931 MDSVLCLDWBFARK-FOWTUZBSSA-N 279.409 2.138 30 40 CEEB C[C@@H](O[C@H]1CC(=O)C[C@H]2C(=O)C=CC(=O)[C@H]12)c1ccccc1 5839846 BZHHDXHGZFULPI-TWLYDYHNSA-N 298.338 2.436 30 40 CEEB CC[C@H]1CN(C(=O)/C=C/c2cccc(C#N)c2)CCO1 33005150 SJVCZPLBZYQXDO-LFAOLKIESA-N 270.332 2.209 30 40 CEEB O/N=C(\NCc1ccco1)c1nc2ccccc2[nH]1 36646340 WROHCCLYWJKIIO-UHFFFAOYSA-N 256.265 2.082 30 40 CEEB C[C@H]1CCCCN1C(=O)COC(=O)c1ccc(C#N)cc1 3474323 WJOWAGDZHAMSST-LBPRGKRZSA-N 286.331 2.116 30 40 CEEB C=C(C)CN1CCN(Cc2cc3c(cc2C)OCO3)CC1 23247817 CXNZACDIACNZAL-UHFFFAOYSA-N 288.391 2.417 30 40 CEEB N#Cc1cccnc1NC[C@H](CO)Cc1ccc(F)cc1 42103439 RZHCALSMCCFCOV-CYBMUJFWSA-N 285.322 2.355 30 40 CEEB CC(C)c1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 6307392 ZUFJTCZSKWXKMD-AHSSXEFNSA-N 265.378 2.416 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C\c2ccc(OC)cc2)C1=O 26465268 MPDONTPKHBCQPA-LCYFTJDESA-N 287.315 2.046 30 40 CEEB N#CCCN(CCC#N)C(=O)CNc1ccc(Cl)cc1 96969221 NLOJORBGYUYZDO-UHFFFAOYSA-N 290.754 2.408 30 40 CEEB COC(=O)c1ccccc1OCCN1CCC(C#N)CC1 97082799 RBBPWEMFIXTYJK-UHFFFAOYSA-N 288.347 2.088 30 40 CEEB Cc1cc(F)cc2c(N3CC[C@@H](O)C3)c(C#N)cnc12 76062949 FQHWCNFVWYKYSV-GFCCVEGCSA-N 271.295 2.125 30 40 CEEB Cc1ccc(/N=C2\NC(=N)N[C@@H](c3ccccc3)N2)cc1 5394352 KKTDGOYXSGGDOK-CQSZACIVSA-N 279.347 2.398 30 40 CEEB CCCCCCCCCC(=O)C[C@H](O)S(=O)(=O)O 49872462 OTIFKYZNUYSJOU-GFCCVEGCSA-N 280.386 2.293 30 40 CEEB biogenic,in-vitro Cc1nsc(N2CCC(C3(C)OCCO3)CC2)c1C#N 330031975 GVMPILHVLDPAGO-UHFFFAOYSA-N 293.392 2.303 30 40 CEEB COc1ccc(CCC(=O)N(CC#N)C2CC2)cc1OC 57600091 OYXWLUADGUNXMD-UHFFFAOYSA-N 288.347 2.151 30 40 CEEB CCc1nnsc1C(=O)N(C)Cc1cccc(C#N)c1 40498635 LPTMUPXXVSVYPO-UHFFFAOYSA-N 286.360 2.244 30 40 CEEB COCc1cc(COC)cc(B2OC(C)(C)C(C)(C)O2)c1 395194519 JSRAVTWWXNWEPV-UHFFFAOYSA-N 292.184 2.279 30 40 CEEB Cc1ccc(/C(Cc2ccccc2)=N\NC(=S)NN)cc1 6190015 RKZNFTDNQWCQKX-CYVLTUHYSA-N 298.415 2.280 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC[C@H](N)C1 71386039 RELBTMRDBWLZGE-ZDUSSCGKSA-N 252.321 2.034 30 40 CEEB CC1(C)O[C@@H]2C(=O)C=C(COCc3ccccc3)[C@@H]2O1 1588833 IMMAKCSFQZGDHG-LSDHHAIUSA-N 274.316 2.232 30 40 CEEB Cc1nc([C@H](c2ccccc2F)C(C#N)C#N)c(O)[nH]1 214269 QGKSCWIZDIWFFI-LBPRGKRZSA-N 270.267 2.358 30 40 CEEB O=C1N[C@H](c2cccc(F)c2)C(C(=O)c2ccco2)=C1O 4901622 OPSWHRMTOMYRDP-GFCCVEGCSA-N 287.246 2.285 30 40 CEEB O=C1/C(=N/O)C(c2ccccc2)=NN1c1ccccc1 100501705 HOMZWBWYLPRGKQ-SAPNQHFASA-N 265.272 2.268 30 40 CEEB CN(C)CCNC1=CC(=O)C[C@H](c2ccccc2)C1 100152296 SQEVQGLBWLAOOO-CQSZACIVSA-N 258.365 2.168 30 40 CEEB O=C1CS/C(=C\C(=O)c2ccccc2Cl)N1 105416904 NNTQUOVTFPPFPL-WZUFQYTHSA-N 253.710 2.227 30 40 CEEB N#Cc1c(F)cccc1NCC1(O)CCSCC1 72291264 ARTBNDJNMHSWKJ-UHFFFAOYSA-N 266.341 2.367 30 40 CEEB N#C[C@@H]1CSCCN1C(=O)c1cccc(Cl)c1 95460641 YJQXHCMLLATPDN-LLVKDONJSA-N 266.753 2.421 30 40 CEEB COc1c2c(cc3c1[C@H](C/C(C)=N\O)N(C)CC3)OCO2 32110851 YOYOJDLMJVKPRB-RCEBRVLHSA-N 292.335 2.193 30 40 CEEB CC[C@@H](CC#N)NS(=O)(=O)c1c(C)cccc1F 185857880 SASDBVSPKUNQNF-JTQLQIEISA-N 270.329 2.105 30 40 CEEB Cc1sc(C[C@H](C#N)CO)cc1Br 85393400 RTUNPFRHBJHDEA-SSDOTTSWSA-N 260.156 2.494 30 40 CEEB COc1ccc([C@H](O)CNc2cc(C#N)ccn2)cc1 330032425 MURMCSKIVPJHFD-CQSZACIVSA-N 269.304 2.107 30 40 CEEB C=CCNC(=O)Nc1ccc(CS(=O)(=O)C(C)C)cc1 52263217 BHFJOQIKMVYBTN-UHFFFAOYSA-N 296.392 2.317 30 40 CEEB N#CC[C@@](O)(c1ccc(Cl)nc1)C(F)(F)F 1857793476 RWFQRQUBNSGJMC-MRVPVSSYSA-N 250.607 2.399 30 40 CEEB C=CCNC(=O)Cc1cc(-c2ccc(F)cc2)on1 12864297 IEHYXXBLPLIUIE-UHFFFAOYSA-N 260.268 2.325 30 40 CEEB COC(=O)c1ccc(/C=N/n2c(C)nnc2N=[N+]=[N-])cc1 13548592 XVPCWQJZERTNAN-VGOFMYFVSA-N 285.267 2.197 30 40 CEEB Cc1ccc(NCC(=O)N[C@](C)(C#N)C2CC2)cc1F 30289587 SMVHAZJFLITLFY-OAHLLOKOSA-N 275.327 2.355 30 40 CEEB CSc1nc(C2CC2)cc(C(=O)OCC#N)c1C#N 10711043 QTSAXIYZRMIKPE-UHFFFAOYSA-N 273.317 2.233 30 40 CEEB N#CCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1 3410576 DVFKYKURBULWSZ-UHFFFAOYSA-N 286.247 2.070 30 40 CEEB Cc1c(C(=O)OCc2ccccc2)cnc2c(C#N)cnn12 6921735 CIESFRATDVFUFM-UHFFFAOYSA-N 292.298 2.266 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N[C@@H](C)CCc1cccc(F)c1 95439700 PPBBLDZSBOEISQ-FZMZJTMJSA-N 298.383 2.368 30 40 CEEB C=CC[C@H](C)NC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 195564771 PJDNTBWIKHJFEJ-WCFLWFBJSA-N 252.358 2.208 30 40 CEEB Cc1ccc(C(=O)OCCC#Cc2ccccc2)c(=O)[nH]1 96442558 GWOMCAACYNILLJ-UHFFFAOYSA-N 281.311 2.282 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1c(C)noc1C 96057821 HHTXXFZFFAKAAQ-ARFHVFGLSA-N 292.379 2.226 30 40 CEEB C#CCN(CC#C)C(=O)c1cc2c(F)c(F)ccc2[nH]1 95994375 WSMUOABZKVMEIO-UHFFFAOYSA-N 272.254 2.155 30 40 CEEB CCS(=O)(=O)c1cnc(S)c(C#N)c1C(C)(C)C 96510084 ZUVBALFEKGCAFM-UHFFFAOYSA-N 284.406 2.333 30 40 CEEB CC(C)C[C@H](C#N)NC(=O)[C@H](C)Oc1ccccc1C#N 69878970 HRVWCAZOABTNLV-GXTWGEPZSA-N 285.347 2.380 30 40 CEEB N#Cc1ccc(F)c(Cn2cnc3ccccc3c2=O)c1 11204139 GRCWFRWMCSFPHP-UHFFFAOYSA-N 279.274 2.456 30 40 CEEB Cc1nn(-c2nc3ccccc3o2)c(O)c1CC#N 14607868 XQYNJWSEIMDBBJ-UHFFFAOYSA-N 254.249 2.094 30 40 CEEB N#CC1(NC(=O)CN2CCCCC2)CCCCCC1 22841309 YBFOIESHIWRJJM-UHFFFAOYSA-N 263.385 2.205 30 40 CEEB Cc1nnc(NCCOc2ccccc2)c(C#N)c1C 26730204 PNKYQXOKSXZEKW-UHFFFAOYSA-N 268.320 2.456 30 40 CEEB O=C1Nc2ccccc2N/C1=C\C(=O)c1ccncc1 6733635 SNCDBEDTECAPOD-LCYFTJDESA-N 265.272 2.212 30 40 CEEB CN(CC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 52638610 DLVJBLCKFWEMJN-RYUDHWBXSA-N 271.147 2.407 30 40 CEEB C#CCOc1ccccc1CN(C)Cc1noc(CC)n1 83830414 JSRBKXCYZNJPOB-UHFFFAOYSA-N 285.347 2.276 30 40 CEEB N#Cc1ccc(NC2CCC3(CC2)OCCO3)nc1 48563830 FHYBYJDKPILZAJ-UHFFFAOYSA-N 259.309 2.051 30 40 CEEB COC[C@](C)(C#N)NC(=O)C1(Cc2ccccc2)CC1 95975762 FLWAZJHZSJSKTR-HNNXBMFYSA-N 272.348 2.054 30 40 CEEB CC(=O)NC1=CC(=O)C=C/C1=N\c1ccc(N(C)C)cc1C 17146936 CNFZZBCIPUSDIS-KNTRCKAVSA-N 297.358 2.292 30 40 CEEB Cc1ccc(N2C(=O)OC(C)(C)/C2=N\S(C)(=O)=O)cc1 4265377 BHKHZTOVWHVFIK-SDNWHVSQSA-N 296.348 2.088 30 40 CEEB Cn1ccc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 575608006 XGNHWBMYURGZSY-OAHLLOKOSA-N 294.358 2.312 30 40 CEEB N#Cc1ccncc1N1CCC[C@@H](COc2cnccn2)C1 2298187921 HFEJLLXJVCYGAC-CYBMUJFWSA-N 295.346 2.039 30 40 CEEB CC(C)(C#N)NC(=O)c1cccc(OC(F)F)c1 40221288 QXCRRHAXJWCVSE-UHFFFAOYSA-N 254.236 2.320 30 40 CEEB N#Cc1c(F)cccc1N1CCC[C@H](C2OCCO2)C1 60362999 DSCCQHDWCXSYTA-NSHDSACASA-N 276.311 2.287 30 40 CEEB CCN(CC)CCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-] 7380025 HMXYVOWVSXJRKD-UHFFFAOYSA-N 287.323 2.092 30 40 CEEB Ic1cccc(/C=N\c2nc[nH]n2)c1 104204509 NSJDRNIBPHDWNI-WZUFQYTHSA-N 298.087 2.160 30 40 CEEB N#Cc1ccc(NC(=O)NCCNc2ccccn2)cc1 24690950 KQZVDFSSBHPGKJ-UHFFFAOYSA-N 281.319 2.187 30 40 CEEB C[N+]1(CC(=O)OCCCc2ccccc2)CCCC1 1818077 KJAAOTGPYCFSRG-UHFFFAOYSA-N 262.373 2.403 30 40 CEEB Cc1ccccc1OCCn1nc(C)c(C)c(C#N)c1=O 7384557 GFNIHGUPJQKDEO-UHFFFAOYSA-N 283.331 2.119 30 40 CEEB N#CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 32130398 VDDVENQANITGCF-UHFFFAOYSA-N 284.768 2.264 30 40 CEEB CC(C)n1cc(S(=O)(=O)Nc2ccc(C#N)cc2)cn1 72239230 ACCSIRCAMZPKBR-UHFFFAOYSA-N 290.348 2.136 30 40 CEEB CC(C)(CCC#N)CNc1cccc(NC(=O)CO)c1 95429018 JKCRMUKSQKVURM-UHFFFAOYSA-N 275.352 2.359 30 40 CEEB C=CCOC1C[C@H]2COC[C@@H](C1)N2Cc1nccs1 96252503 GMGZLWMPIANXQW-FUNVUKJBSA-N 280.393 2.078 30 40 CEEB CC(C)(C)OC(=O)N1CCC[C@H](COC[C@H]2CO2)C1 95095867 UIBJRERBHFCXKB-RYUDHWBXSA-N 271.357 2.049 30 40 CEEB N#Cc1cc(C(=O)OC[C@@H]2Cc3cc(F)ccc3O2)c[nH]1 97234703 PUJBEFOUVJQLTQ-ZDUSSCGKSA-N 286.262 2.186 30 40 CEEB COc1ccccc1OCC#CCNC(=O)c1ccoc1 90610412 SPCREWLXJBSGNZ-UHFFFAOYSA-N 285.299 2.100 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O 169616246 GIAHABIRNMVEKT-FIXIBIHLSA-N 278.311 2.260 30 40 CEEB O=[N+]([O-])c1ccc(C#CS(=O)(=O)c2ccccc2)cc1 1757760 RUPXMKXPLCMUJA-UHFFFAOYSA-N 287.296 2.378 30 40 CEEB CCCCN(/C=C/C(=O)c1ccccc1)NC(N)=S 59506211 VRVVYGXZIIOOKO-PKNBQFBNSA-N 277.393 2.233 30 40 CEEB CCOC(=O)C(=O)[C@@H](C#N)c1cccc(Cl)c1 41321611 QUFNXWLCJNRBFC-JTQLQIEISA-N 251.669 2.079 30 40 CEEB N#C[C@@H](C(=O)NCc1ccccc1)C(=O)c1ccc(F)cc1 103503485 PGRZCMIQFHCANO-OAHLLOKOSA-N 296.301 2.465 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1Cc2ccccc2C(=O)O1 23122054 PVVUMDBWAFEXRU-LBPRGKRZSA-N 298.323 2.340 30 40 CEEB N#Cc1cccc(NC(=O)NCc2ccncc2)c1 43330062 LPDHEHJHECPQOK-UHFFFAOYSA-N 252.277 2.275 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1cc2ccccc2oc1=O 58179608 XXGWQIUYFGHJLO-NSHDSACASA-N 284.315 2.415 30 40 CEEB Cc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)on1 10562616 CBDAXRSRLHIORG-JTQLQIEISA-N 271.276 2.261 30 40 CEEB CCO[C@H](CC)/C(O)=N/S(=O)(=O)Cc1ccccc1 49004284 HUWDDDIBRIXELW-GFCCVEGCSA-N 285.365 2.288 30 40 CEEB CC(C)OC[C@H](O)CSc1cccc(C#N)c1 95441035 XSNHZXDATDNHHY-LBPRGKRZSA-N 251.351 2.436 30 40 CEEB C=CCn1cc(C(=O)OCC)c(Br)n1 85392291 DRCFBOIPZHCELC-UHFFFAOYSA-N 259.103 2.008 30 40 CEEB N#Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)cc1 96184420 WBWARFAHNTVGAU-DLBZAZTESA-N 295.386 2.257 30 40 CEEB CC[C@H](/C(=N/O)c1ccccc1F)S(=O)(=O)CC 96524612 TVDMWDQVTJNBTG-UWYSJPFYSA-N 273.329 2.217 30 40 CEEB CO[C@@H](C)c1nc(Cn2c(C)nc(C#N)c2C#N)cs1 97102577 MTHFELWIPIUKHW-QMMMGPOBSA-N 287.348 2.147 30 40 CEEB C=CCN1CCCC[C@@H]1c1cc(O)n2nccc2n1 257265073 LXFNDTOQZGBIKV-GFCCVEGCSA-N 258.325 2.148 30 40 CEEB CC1(C)OB(c2ccc(CO)c(Cl)c2)OC1(C)C 200458926 BLQXWYINFTVLEL-UHFFFAOYSA-N 268.549 2.132 30 40 CEEB in-vitro Cc1ccc(S(=O)(=O)N/N=C\c2cccs2)cc1 5179848 PMRVBPJVOSPFOE-LCYFTJDESA-N 280.374 2.369 30 40 CEEB C#CCOc1c2c(nc3cc(C4CCOCC4)nn13)CCC2 19014245 BAJBEVVIVHVVJW-UHFFFAOYSA-N 297.358 2.124 30 40 CEEB N/N=C(\C=C1\C(=O)Nc2ccccc21)c1ccccc1 104152719 QQEUPHGOFZYODT-GRIAUZHRSA-N 263.300 2.385 30 40 CEEB Nc1cc(N)nc(S[C@H]2CCCCCC/C2=N/O)n1 100965049 QIHPHKVBBXBIPJ-NRMZQKLJSA-N 281.385 2.286 30 40 CEEB C(=N/Nc1nn2cnnc2c2ccccc12)\c1cccnc1 4279454 OPVJCUAACNPWHM-RQZCQDPDSA-N 289.302 2.119 30 40 CEEB C[C@H]1C/C(=N\O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 4568292 ZSYNRQKOEOBBOV-HSIMAPGHSA-N 263.293 2.108 30 40 CEEB COc1ccc(OC)c(/C=C/C(=O)c2cnn(C)c2)c1 6828152 GBCSVSRTWYKCKJ-GQCTYLIASA-N 272.304 2.333 30 40 CEEB N#Cc1cc(SC[C@@H](O)CO)nc2ccc(Cl)cc12 92665867 SYFHAMNBLNXQGQ-JTQLQIEISA-N 294.763 2.205 30 40 CEEB C#CCN(Cc1ccco1)C(=O)c1cccc(C)n1 68739361 OFSOBPDRRIUEOJ-UHFFFAOYSA-N 254.289 2.259 30 40 CEEB CC(C)[C@H](Nc1ccc(C#N)nn1)C(=O)OC(C)(C)C 95460499 DHQRSINJABGDSM-LBPRGKRZSA-N 276.340 2.126 30 40 CEEB Oc1ccc(C=NNC(=S)NCc2ccccc2)cc1 254478348 UCMMKNYRAILPBD-UHFFFAOYSA-N 285.372 2.390 30 40 CEEB COC(=O)c1cccc(/C(C)=N/OCC(F)F)c1 42750727 OVCTYGPYYMZVCB-OVCLIPMQSA-N 257.236 2.479 30 40 CEEB O=C(C#Cc1ccccc1)NCc1ccn2ccnc2c1 95417480 KPXUWTUBPPKCTB-UHFFFAOYSA-N 275.311 2.002 30 40 CEEB C=CCn1cnc2c3cc(F)ccc3n(C)c2c1=O 1888941692 XLDPEFAQOSJLKJ-UHFFFAOYSA-N 257.268 2.213 30 40 CEEB N#CCCOCCNCCSC(=O)c1ccccc1 1726569 WGZPMNVQNICDAK-UHFFFAOYSA-N 278.377 2.080 30 40 CEEB Cc1onc(-c2ccccc2)c1C(=O)N(CC#N)CC#N 339687 XYJMSZOABKAAEM-UHFFFAOYSA-N 280.287 2.139 30 40 CEEB CC(=O)Nc1cc[n+]([C@H](C)C(=O)c2ccccc2)cc1 4950121 UZEHELNEMMNIJU-GFCCVEGCSA-O 269.324 2.376 30 40 CEEB CN(C)/C=N\c1ncc2c(n1)-c1ccccc1OC2 100925786 GIFOCFSOIPHXEV-SXGWCWSVSA-N 254.293 2.257 30 40 CEEB CC(C)(C)CC(=O)N1CCN(c2ccc(C#N)cn2)CC1 26718302 OGSJGKMKXISNBZ-UHFFFAOYSA-N 286.379 2.038 30 40 CEEB CN(C)[C@@H]1CCCN(C(=O)Nc2ccc(C#N)cc2)C1 57881333 PBJVVXNJJDDKKP-CQSZACIVSA-N 272.352 2.116 30 40 CEEB C[C@@H]1CN(C(=O)/C=C/c2ccc(C#N)cc2)C[C@@H](C)O1 12934392 VVLXHYWECGXUFV-WUOSCTTQSA-N 270.332 2.207 30 40 CEEB N/C(=N\O)[C@@H](O[C@H]1CCCCO1)c1ccccc1 5665930 VMFUVRVSMBFNEG-RYUDHWBXSA-N 250.298 2.017 30 40 CEEB O=S(=O)(N/N=C/c1ccco1)c1ccc(Cl)cc1 5676746 QCKKPGXXAPAAKZ-MDWZMJQESA-N 284.724 2.245 30 40 CEEB Cn1cc([C@@H]2CCCN2C(=O)c2cccc(CC#N)c2)cn1 71796745 ZYXDZRVPIDOBSL-INIZCTEOSA-N 294.358 2.463 30 40 CEEB COC/C(O)=N/c1nc(-c2ccc3c(c2)CCC3)n[nH]1 71890891 NLZVZKVPQZIWKR-UHFFFAOYSA-N 272.308 2.195 30 40 CEEB Cc1ccc(C(=O)OCC2(C#N)CCOCC2)cc1 97056731 UXLWHXFCLXCTKT-UHFFFAOYSA-N 259.305 2.472 30 40 CEEB CC[C@H](NC(=O)NCC#Cc1ccccc1)[C@@H]1CCCO1 95440219 ZZDAADZVEMPVFC-HOTGVXAUSA-N 286.375 2.295 30 40 CEEB N#Cc1ccc(OCCO/N=C(\N)Cc2ccccc2)cc1 72001920 LBKMSCRYRQUQNL-UHFFFAOYSA-N 295.342 2.469 30 40 CEEB CC(C)NC(=O)Cn1c(C#N)cc(N)c1Cc1ccccc1 225857601 NXTYWUZIQUKKJT-UHFFFAOYSA-N 296.374 2.057 30 40 CEEB O=C(Nc1ccccc1)/C(=N/O)C(=O)c1ccccc1 96316542 YGIZJDOYKPVFCL-GHRIWEEISA-N 268.272 2.338 30 40 CEEB Cc1ncsc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378116 GYIJAVAMMVGWLV-UHFFFAOYSA-N 299.355 2.227 30 40 CEEB C=CCN1CCC2(CCN(Cc3nccs3)CC2)C1=O 96046814 YLMNSQKLLFWNTH-UHFFFAOYSA-N 291.420 2.144 30 40 CEEB O=C[C@H]1CC[C@H](CNC[C@H]2CC[C@H](C(=O)O)CC2)CC1 390823282 YAQMWXYSUOUTLD-KTSLABGISA-N 281.396 2.472 30 40 CEEB CCC1(CNS(=O)(=O)c2ccccc2CC#N)CC1 585141920 IMUDRUNSDZEHPH-UHFFFAOYSA-N 278.377 2.221 30 40 CEEB C#Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 12881365 RJRKTBMWSQMNRE-AWEZNQCLSA-N 296.370 2.398 30 40 CEEB NC(=O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 33378823 XZRDKESCIXRAJM-DHZHZOJOSA-N 281.311 2.447 30 40 CEEB CN(C)c1ccc(C(=O)Nc2cccc(C#N)c2)cn1 28937899 QADNJAYPTWKMLP-UHFFFAOYSA-N 266.304 2.272 30 40 CEEB C=C1C[C@@H](CCCC[C@@H]2CC(=C)C(=O)O2)OC1=O 1740900 QNKCYUSAONUMSY-VXGBXAGGSA-N 250.294 2.290 30 40 CEEB COc1cc(B2OC(C)(C)C(C)(C)O2)sc1C 1857794885 QMEOQBQVYPYBPZ-UHFFFAOYSA-N 254.160 2.364 30 40 CEEB CC1=CC(=NS(=O)(=O)c2ccccc2)C=C(C)C1=O 3471580 LTYMNVHCGWBFLW-UHFFFAOYSA-N 275.329 2.292 30 40 CEEB C=CCn1c([C@@H]2CC(=O)N(CCOC)C2)nc2ccccc21 7425307 LRLFHJSOMJRXJO-CYBMUJFWSA-N 299.374 2.185 30 40 CEEB Cc1cccc(NC(=O)[C@H](C#N)C(=O)C2CCC2)c1 103504021 SXPJOXZHNJYFHF-CYBMUJFWSA-N 256.305 2.443 30 40 CEEB COc1cc(/C=N/C[C@H]2CCCO2)cc(OC)c1OC 3194409 WIAOFHKVGSWKDY-GFQQVXNGSA-N 279.336 2.310 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccccc2F)C1=O 980215 CMPGJQLMPUARHX-FLIBITNWSA-N 261.277 2.495 30 40 CEEB CC1CCN([C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)CC1 23220044 OPMCFMOLPVAWRB-DZGCQCFKSA-N 265.401 2.161 30 40 CEEB O=C1C2=C(C(=O)c3ccccc31)C(=O)[C@@H]1CC=CC[C@@H]1C2=O 104153703 FJROJMWUOIHKRB-TXEJJXNPSA-N 292.290 2.096 30 40 CEEB Cc1ccc(-c2nnn(C[C@@H](C#N)CCC#N)n2)cc1 25236595 DHCLECHBGHOGJQ-GFCCVEGCSA-N 266.308 2.092 30 40 CEEB C=CS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 35322445 GQUDCTVMIJTTOO-UHFFFAOYSA-N 261.224 2.494 30 40 CEEB in-vitro C=CCOc1ccc(CN2CCOC[C@H]2C)cc1OC 91814920 AUIMJRSGKARJRD-CYBMUJFWSA-N 277.364 2.481 30 40 CEEB Fc1cccc2c1SCC/C2=N\N1CCOCC1 71793368 OFDLOXAJZTVGFA-NTCAYCPXSA-N 266.341 2.358 30 40 CEEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1cccc(Cl)c1 96524513 FCKKGIGQXCOIGG-WBGQNJONSA-N 275.757 2.342 30 40 CEEB C=CCNc1nn(-c2cc(C)ccc2C)nc1C(=O)O 256048272 RWHCAQDEICKZHB-UHFFFAOYSA-N 272.308 2.180 30 40 CEEB N#Cc1cc(F)c(NCCOC[C@H]2CCCO2)c(F)c1 96406540 BBISJNXFOHCFNP-LLVKDONJSA-N 282.290 2.444 30 40 CEEB C#Cc1cccc(NC(=O)CCN2CCSC2=O)c1 12935975 FMWROUSCJAMIEG-UHFFFAOYSA-N 274.345 2.165 30 40 CEEB COCCOc1cc(C(=O)Nc2ccccc2C#N)ccn1 182277126 NYPXKMZJBMTLKF-UHFFFAOYSA-N 297.314 2.231 30 40 CEEB N#Cc1ccccc1NC(=O)Cc1ccc2c(c1)OCO2 9521387 QJIYMEKIRDFKAN-UHFFFAOYSA-N 280.283 2.468 30 40 CEEB CCOc1ccc(-c2cc3c(=O)n(CC#N)ccn3n2)cc1 46005114 GQALPZFGHNMORC-UHFFFAOYSA-N 294.314 2.085 30 40 CEEB C[C@H](O)[C@@H]1CCCCN1CCOc1cccc(C#N)c1 70003659 IPZDBOGKWYCWNR-BBRMVZONSA-N 274.364 2.172 30 40 CEEB CCOC(=O)[C@H]1CCCN1c1cccc(F)c1C#N 50086197 IHAYOBXOVVMNKE-CYBMUJFWSA-N 262.284 2.229 30 40 CEEB C[C@H]1CO[C@H](C)CN1Cn1ccc(-c2ccc(C#N)cc2)n1 106833766 WSDUHBRMKKVSNZ-UONOGXRCSA-N 296.374 2.488 30 40 CEEB C=CCN/C(=N/CC)N1CCC[C@H](C(F)(F)F)C1 172276135 YAJOADQTHKZPPC-JTQLQIEISA-N 263.307 2.412 30 40 CEEB N#CCN(C(=O)CCc1cc(F)ccc1F)C1CC1 58341711 KSMICOQZHYQJKC-UHFFFAOYSA-N 264.275 2.412 30 40 CEEB CCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O 8431327 BMBUFSGURLFLPU-UHFFFAOYSA-N 266.341 2.100 30 40 CEEB N#CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 5560822 ORSMQWIBVPEGRR-UHFFFAOYSA-N 270.244 2.212 30 40 CEEB FC(F)(F)CCN/C(=N/C1CC1)NCc1ccco1 81681687 VKXVEXIRRVMQJF-UHFFFAOYSA-N 275.274 2.430 30 40 CEEB C#CCCOC(=O)c1ccc(Cn2cc(Cl)cn2)o1 71905028 KOQGOBJGDHIUAF-UHFFFAOYSA-N 278.695 2.358 30 40 CEEB CC/N=C(/NC)N[C@H]1CCN(Cc2ccccc2)[C@H](C)C1 97021563 RZILWKRTNRYSAR-ZBFHGGJFSA-N 288.439 2.224 30 40 CEEB N#Cc1cc(CN2CCC[C@H]2CCCO)ccc1F 95965453 FPYXMUPMIJCKAD-AWEZNQCLSA-N 262.328 2.434 30 40 CEEB Cc1nc(C(=O)N2CCO[C@H]3CCCC[C@H]32)ccc1C#N 89536853 RSRJXFJYACXXOG-CABCVRRESA-N 285.347 2.045 30 40 CEEB NC1=N[C@@H](S)Nc2sc3c(c21)CCCCC3 36618872 LVOWYRLHIMHXIY-LLVKDONJSA-N 253.396 2.361 30 40 CEEB Cc1c([C@H]2N=C(O)[C@H]3CCCCN32)cc(C#N)n1C 71967868 USVLQIYTYAZUFO-OLZOCXBDSA-N 258.325 2.028 30 40 CEEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1cccnc1 223752232 GHYJRORNBFIDOZ-UHFFFAOYSA-N 274.230 2.128 30 40 CEEB C=CCNC(=O)[C@]1(C)CC(c2ccc(F)cc2)=NO1 226749401 DFWFBQMOVHALFB-AWEZNQCLSA-N 262.284 2.011 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C1CCC(c2ccccc2)CC1 96441833 NCZCWIHIRSBBAO-YMAMQOFZSA-N 284.359 2.415 30 40 CEEB N#Cc1nn(-c2ccccc2Cl)nc1N1CCCC1 256048149 RBTQQSYOUNMMJQ-UHFFFAOYSA-N 273.727 2.393 30 40 CEEB N#Cc1ccnc(O[C@@H]2CCCN(C(=O)c3ccco3)C2)c1 575614102 WRXMQXGYTKRKAV-CYBMUJFWSA-N 297.314 2.230 30 40 CEEB Cc1nnc(NCc2ccc3c(c2)OCCO3)c(C#N)c1C 29368571 YRQSJJBRDPSCAR-UHFFFAOYSA-N 296.330 2.348 30 40 CEEB CCOC(=O)C1=NO[C@](C)([C@@H]2CC=C(C)C(=O)C2)C1 20601831 IMVACIZDBAUCCU-YGRLFVJLSA-N 265.309 2.010 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)[C@H]1CC=CCC1)CCO2 107720884 SXFKRKJVGCNNNL-ZJIFWQFVSA-N 291.391 2.304 30 40 CEEB COc1ccc(N/N=C(\C(C)=O)C(=O)C(F)(F)F)cc1 100364142 IUZBOHWHTQSKNI-LICLKQGHSA-N 288.225 2.184 30 40 CEEB Cc1nn(CN(CCC#N)CCC#N)c(=S)s1 25286166 QYDFPTSQMKHFEO-UHFFFAOYSA-N 267.383 2.069 30 40 CEEB N#C[C@@H](c1ccco1)N1CCN(C(=O)c2ccccc2)CC1 25325943 JMPDTOMUJYQHLB-HNNXBMFYSA-N 295.342 2.302 30 40 CEEB C=CCNC(=O)NC(=O)[C@@H](C)SCc1ccccc1 25472751 ZYGWBOZBZICIQG-LLVKDONJSA-N 278.377 2.320 30 40 CEEB O=C(c1n[nH]cc1-c1cccc(Br)c1)[C@@H]1CO1 13144716 YSJDEWTWCAJZCB-JTQLQIEISA-N 293.120 2.421 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1 4575120 DHLTVCOJWRVFQV-RIYZIHGNSA-N 271.280 2.448 30 40 CEEB CC(C)c1nc(N2CCNCC2)c(C#N)c2c1CCCC2 4785522 HBWURHJSJBEJHW-UHFFFAOYSA-N 284.407 2.365 30 40 CEEB N#CCCN(CCC#N)C(=O)Cc1ccc(O)cc1Cl 96003730 GRNWBQLKESDSRL-UHFFFAOYSA-N 291.738 2.244 30 40 CEEB CN(C)CC#CCNC(=O)NCc1cccc2ccccc12 75164354 ZZAJANVGJMQQGP-UHFFFAOYSA-N 295.386 2.204 30 40 CEEB C[C@H]1CN(c2nccnc2C#N)C[C@H](c2ccsc2)O1 96469385 OTSNZQYCXVGQLU-GXFFZTMASA-N 286.360 2.376 30 40 CEEB Cc1ccc(-n2nc(C#N)c(N3CCCC3)n2)c(C)c1 256048567 ULSJIMNJHPFSLD-UHFFFAOYSA-N 267.336 2.356 30 40 CEEB N#CC1(C(=O)N2CCN(c3ccncc3)CC2)CCCCC1 57426913 ZDEIZDXBTVJDGG-UHFFFAOYSA-N 298.390 2.204 30 40 CEEB Cc1cc(C)n(C[C@@H]2CCCN2c2ccc(C#N)cn2)n1 69919272 QKUNKYNTQCGNAX-HNNXBMFYSA-N 281.363 2.436 30 40 CEEB COC(=O)/C(=C/NCc1ccc(Cl)cc1)C(=O)CF 100038469 UEDSKOFSWMTKNA-DHZHZOJOSA-N 285.702 2.025 30 40 CEEB CNC(=S)N/N=C\c1nccc(-c2ccccc2)c1C 5437429 MXPFDRYYECUYSO-ZDLGFXPLSA-N 284.388 2.485 30 40 CEEB C=CCSC1=NC(=O)[C@H](CCCC)C(=O)N1C 1714799 JRRAHRCMXOAMBV-VIFPVBQESA-N 254.355 2.067 30 40 CEEB C=CCNC(=O)CCC(=O)NCCC1=CCCCC1 4588680 BSQLZBDQHWDJPJ-UHFFFAOYSA-N 264.369 2.076 30 40 CEEB COc1ccccc1C/C(N)=N/OC(=O)c1ccccc1 4905746 ANCGNRAMISFVIZ-UHFFFAOYSA-N 284.315 2.367 30 40 CEEB Oc1ccc(/C=N/NC(=S)Nc2ccccc2)nc1 6514399 GFLMEFXWINCBTI-OVCLIPMQSA-N 272.333 2.108 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccccc1F 57355222 ZUJZNTIIQIKWLE-SWLSCSKDSA-N 290.338 2.037 30 40 CEEB Cc1nnc(N=[N+]=[N-])n1/N=C/c1cccc([N+](=O)[O-])c1 108510491 GZXBQMHXYNLAEP-WUXMJOGZSA-N 272.228 2.319 30 40 CEEB N#C[C@@H]1[C@@H](N)Oc2cc(O)ccc2[C@@H]1c1ccccc1 27833764 URXDGEGAJVLZDG-BPUTZDHNSA-N 266.300 2.341 30 40 CEEB N#Cc1ccc(OCCOC(=O)c2ccccn2)cc1 11077519 VPWGMAMCLDNZMO-UHFFFAOYSA-N 268.272 2.189 30 40 CEEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCCCC1 3536911 JDRMCNIYSJSTQO-GFCCVEGCSA-N 257.337 2.371 30 40 CEEB Cc1ncc(CO)c(/C=N/c2ccc(F)cc2)c1O 5110500 RZXSCHHRDDPUSM-REZTVBANSA-N 260.268 2.478 30 40 CEEB CN(C)/C(N)=N/C[C@@H](c1cccc(Cl)c1)N1CCCC1 170912671 UHJYGOUEJKNJMA-AWEZNQCLSA-N 294.830 2.353 30 40 CEEB CC(C)CNC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 65489200 JHCYFFKJTPHEKY-UHFFFAOYSA-N 298.350 2.104 30 40 CEEB CC(C)(C)c1csc([C@@H]2CN(CC#N)CCO2)n1 65487621 JRKCZBOMEMVWSI-JTQLQIEISA-N 265.382 2.337 30 40 CEEB C=CCN(CC=C)S(=O)(=O)Cc1ccccc1F 65624534 XYTHFALNCKPLRE-UHFFFAOYSA-N 269.341 2.330 30 40 CEEB C=CCOc1ccc(C(=O)NCCCn2ccnc2)cc1 4945313 YNFXFKWNQAGWMH-UHFFFAOYSA-N 285.347 2.268 30 40 CEEB C[C@@H]1CCCCN1C(=O)COc1ccccc1C#N 9460237 JUDZMZRPUPNRKN-GFCCVEGCSA-N 258.321 2.338 30 40 CEEB N#Cc1cccc(OCCN2CCC[C@@H]2Cn2cccn2)c1 71875712 VKIAVMKJVPUTLN-MRXNPFEDSA-N 296.374 2.298 30 40 CEEB N#C[C@@H](c1cccc(Br)c1)N1CCOCC1 19934807 NNPVECRIVKBUNS-LBPRGKRZSA-N 281.153 2.346 30 40 CEEB Cc1nc([C@@H]2CCCN2CCOc2ccc(C#N)cc2)no1 84280978 VYFHWCSCZSKQSY-HNNXBMFYSA-N 298.346 2.466 30 40 CEEB O=C(OCCC#Cc1ccccc1)C1CCOCC1 76090571 LBCYTIPRDFLYKK-UHFFFAOYSA-N 258.317 2.398 30 40 CEEB CC1CCN(CC(=O)N[C@@H](C#N)c2ccccc2F)CC1 95416899 XAWVUOWVMOAQLX-HNNXBMFYSA-N 289.354 2.238 30 40 CEEB COc1ccc(-c2nc(N=C(N)N)sc2C)cc1OC 60212689 WCARODGVKLDIFH-UHFFFAOYSA-N 292.364 2.041 30 40 CEEB O=C[C@@H]1CSc2[nH]c(=O)sc2[C@@H]1c1ccccc1 32594648 OKXJJSFDBCQECH-NXEZZACHSA-N 277.370 2.489 30 40 CEEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1 409083784 OPPJBSBMWBFPJE-WNRVALRFSA-N 292.338 2.074 30 40 CEEB CN(C)C1(C/N=C(/N)Nc2ccccc2F)CCCC1 69514437 RXQAUFICQKHMPP-UHFFFAOYSA-N 278.375 2.427 30 40 CEEB Cc1cc(C)c(C#N)c(N(C)CC2(O)CCCC2)n1 96486698 OVNXCQPXXJVPAS-UHFFFAOYSA-N 259.353 2.311 30 40 CEEB Cn1nc(I)c2ccc(C#N)cc21 206076286 MNTRSUBIDMNRMR-UHFFFAOYSA-N 283.072 2.050 30 40 CEEB O=C(O)COc1ccc(C(=O)/C=C/c2cccnc2)c(O)c1 5390839 PBXOEHNHTOECAM-ZZXKWVIFSA-N 299.282 2.147 30 40 CEEB COC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 161447 HDRIGUQRECFCAK-QMMMGPOBSA-N 288.181 2.394 30 40 CEEB C=CCOC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 8277708 TXBRHDVSLTVQAT-UHFFFAOYSA-N 251.282 2.151 30 40 CEEB N#Cc1c(CCCNc2nc3ccccc3o2)n[nH]c1N 51400793 JEXLGOZWSOARGB-UHFFFAOYSA-N 282.307 2.049 30 40 CEEB C[C@]12CCC[C@@](C)(CO)[C@@H]1C[C@@H](O)C1=CC(=O)CC[C@@H]12 34418976 ZAYXCFZRTAJXMC-BQJWPVKWSA-N 278.392 2.462 30 40 CEEB biogenic N#Cc1cnc(N2CCC([C@H](O)c3ccccc3)CC2)cn1 106463771 FXHSOEPDNPSFHM-QGZVFWFLSA-N 294.358 2.298 30 40 CEEB C[C@H](C#N)NC(=O)Cc1csc(C(C)(C)C)n1 69415676 YYMNATDINBEWCE-MRVPVSSYSA-N 251.355 2.011 30 40 CEEB Cn1ccnc1SCC(=O)N(CC#N)c1ccccc1 6369135 YWWZBTPJYOMXOC-UHFFFAOYSA-N 286.360 2.069 30 40 CEEB C=CCN(Cc1cccc(OC)c1OC)C(=O)N(C)C 6451546 ORUJWQQNOPDXNL-UHFFFAOYSA-N 278.352 2.373 30 40 CEEB N#CC1(C#N)[C@@H](c2ccccc2Cl)[C@@]1(C#N)C(=O)O 15080744 OHTSDMSZBHUTHG-MFKMUULPSA-N 271.663 2.065 30 40 CEEB CCC(=O)N[C@@H](C#N)c1nnc(Nc2ccccc2)s1 72238754 MWJBYEOFQNVTRC-JTQLQIEISA-N 287.348 2.373 30 40 CEEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccsc3)CCN2C1 96054968 NAKFFNJBZIGNJP-HUUCEWRRSA-N 278.421 2.209 30 40 CEEB C=CCOCc1ncn2c1CN(Cc1cccnc1)CCC2 96058999 NVBNHIKVJQTULQ-UHFFFAOYSA-N 298.390 2.387 30 40 CEEB C[C@H]1[C@@H]2CCCC[C@@]2(O)[C@H]2CCC[C@H]1/C2=N\NC(N)=S 245239045 DVQKHKQWMFXJLD-WPNDQNAKSA-N 295.452 2.163 30 40 CEEB COc1ccc(Cl)cc1/C=C\C=N/OCC(=O)O 5030990 NFEYJOIVLJEYDK-LXCRODQGSA-N 269.684 2.449 30 40 CEEB C[C@H](S)CNCCSC(=O)c1ccccc1 5420323 ZTRQBZQBXGRWQB-JTQLQIEISA-N 255.408 2.468 30 40 CEEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1O 4320987 YBYPLTKWHJHAFN-FPYGCLRLSA-N 267.668 2.370 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc([N+](=O)[O-])c1 190087 SDQCSZASOFPNQA-CYBMUJFWSA-N 299.290 2.064 30 40 CEEB C=C(Cl)CN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 40474039 HPHFFMLSKOYVTM-NSHDSACASA-N 283.755 2.305 30 40 CEEB Cc1ccccc1[C@@]12O[C@@]1(OC=O)c1ccccc1C2=O 501383 XBMODHMEKCNCLS-IRXDYDNUSA-N 280.279 2.443 30 40 CEEB CC(C)COC[C@H]1C[C@]2(C[C@@H](C)C(=O)C=C2O)C(=O)O1 3984153 UAMDZKRTLUMYQV-HFAKWTLXSA-N 282.336 2.012 30 40 CEEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1nccs1 29753793 GWXWAAPIYKTYAN-SECBINFHSA-N 273.317 2.421 30 40 CEEB CCc1c(C)sc2ncn3nc(CC#N)nc3c12 2730112 FRCXMWTYNZZABH-UHFFFAOYSA-N 257.322 2.276 30 40 CEEB CC/N=C(/NC[C@H](c1ccco1)N1CCCC1)NC1CC1 75583461 FVEPHENRLWSJFK-CQSZACIVSA-N 290.411 2.134 30 40 CEEB Cc1cccc([C@H]2CCCCN2CC(=O)NCC#N)c1C 75999854 LPHZJALJFTZUOW-MRXNPFEDSA-N 285.391 2.470 30 40 CEEB CN(C)[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1 57881349 UGPDBXHSDMHTKG-CQSZACIVSA-N 272.352 2.116 30 40 CEEB C[C@@H](C#N)NC(=O)CSc1nc2ccccc2s1 68926044 MKTQTIDLOMJOQT-QMMMGPOBSA-N 277.374 2.417 30 40 CEEB N#CCOC(=O)c1c2c(nc3ccccc13)CCC2 3332335 MVYOHZFBYCCLDG-UHFFFAOYSA-N 252.273 2.404 30 40 CEEB CC[C@H](CO)NC(=O)Nc1sc(C)c(C)c1C#N 12989734 JLSBAEJWSSIRPM-SECBINFHSA-N 267.354 2.129 30 40 CEEB C/C(=N\Nc1nc2ccccc2c(=O)n1O)c1ccccc1 5389838 IRHSZJGQXHELRJ-WOJGMQOQSA-N 294.314 2.470 30 40 CEEB COc1cccc2c1OCC(=O)N(c1ccc(C#N)cc1)C2 65184473 COBOFJCDXAYGQK-UHFFFAOYSA-N 294.310 2.492 30 40 CEEB C=CCNC(=O)NCc1cccc(Br)c1OC 83992197 OBUYDXLFQYIPKF-UHFFFAOYSA-N 299.168 2.443 30 40 CEEB CCn1cc(OCc2cccc(C(=O)OC)c2C#N)cn1 225710545 UVPIXQJIXFZQDY-UHFFFAOYSA-N 285.303 2.140 30 40 CEEB COc1ccccc1OCCn1c(C#N)cc(N)c1C 225862558 ZPVCFPJGBLZLNL-UHFFFAOYSA-N 271.320 2.338 30 40 CEEB C=CCNC(=O)[C@@]1(C)CC(c2ccccc2F)=NO1 96192528 XMRSDWVBLNMUDS-CQSZACIVSA-N 262.284 2.011 30 40 CEEB C=CCN(Cc1ccc(OC)cc1)C(=O)c1cc[nH]n1 48809851 HBQQXPYZZXJNLC-UHFFFAOYSA-N 271.320 2.247 30 40 CEEB C/C(=C\CC1=C(O)C(=O)c2ccccc2C1=O)CO 16970309 MEPSBMMZQBMKHM-RMKNXTFCSA-N 258.273 2.206 30 40 CEEB CC1=NNC[C@@H]1[C@H](c1ccccc1F)C(C#N)C#N 5416625 PWSPBQHZWVTYFW-JSGCOSHPSA-N 256.284 2.168 30 40 CEEB Oc1c(Br)cccc1/C=N/c1nc[nH]n1 100908491 ADGPQTDOKIXRTE-NYYWCZLTSA-N 267.086 2.023 30 40 CEEB N#C[C@@H](C(=O)Cc1ccccc1F)C(=O)Nc1ccccn1 104055961 QNVSQWYSWVGFQQ-LBPRGKRZSA-N 297.289 2.111 30 40 CEEB N#Cc1ccc(OS(=O)(=O)c2cccc(F)c2)cc1 12598681 DNFNLCWBZFUQBG-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB N#Cc1cccc(Cn2cnc3cc(F)ccc3c2=O)c1 8485999 JFNIFEWGZBCBMN-UHFFFAOYSA-N 279.274 2.456 30 40 CEEB CCN(CC#N)C(=O)[C@H](C)OC1CCCCCC1 89960942 XEZDBWNSZHSJCQ-LBPRGKRZSA-N 252.358 2.486 30 40 CEEB CCc1cccc(S(=O)(=O)Nc2ncccc2C#N)c1 97101382 MZZYNLZMHWDAJS-UHFFFAOYSA-N 287.344 2.316 30 40 CEEB CCc1nnc(N2CC[C@]3(CCOC3)C2)c(C#N)c1CC 95412167 LNKTXSXCMJXBSK-INIZCTEOSA-N 286.379 2.090 30 40 CEEB N#CC1(C(=O)NCc2ccc(O)c(F)c2)CCCC1 89768329 GTNNARWLELFPGQ-UHFFFAOYSA-N 262.284 2.231 30 40 CEEB CS[C@H](C)/C(O)=N/S(=O)(=O)CCc1ccccc1 78411439 OECROAFSRAHEJW-SNVBAGLBSA-N 287.406 2.267 30 40 CEEB C=CCN(CC=C)C(=O)NCC1CCC2(CC1)OCCO2 192628236 GKYOMRVGQFQJGH-UHFFFAOYSA-N 294.395 2.303 30 40 CEEB CC1(C)OB(c2cc([Si](C)(C)C)co2)OC1(C)C 199594883 FJBGHQUJEJXDTB-UHFFFAOYSA-N 266.222 2.124 30 40 CEEB C=C(Cl)CS(=O)(=O)N[C@H](C)c1ncc(CC)s1 195578819 WALRPVVFWTXUPB-MRVPVSSYSA-N 294.829 2.438 30 40 CEEB Cc1cccc(-n2nc(C#N)c(N3CCCCC3)n2)c1 256048328 SGDMJRLMALWEOA-UHFFFAOYSA-N 267.336 2.438 30 40 CEEB N#CCCN1CCCN(Cc2ccc(F)cc2)CC1 55471734 FLVCGTWFLHJCNC-UHFFFAOYSA-N 261.344 2.247 30 40 CEEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccncc1 32615058 NZNXAUXCLYPOFL-UHFFFAOYSA-N 251.289 2.225 30 40 CEEB COc1ccc(Cl)cc1C(=O)/C=C(\O)C(=O)O 106679646 XFNNBRDRHLUGTA-UITAMQMPSA-N 256.641 2.058 30 40 CEEB O=C1/C(=C\c2ccccc2[N+](=O)[O-])N2CCC1CC2 30947726 OZMJEMCURXIPBW-UKTHLTGXSA-N 258.277 2.230 30 40 CEEB C=CCNC(=O)c1nn(C)c(C(F)(F)F)c1Cl 2778394 CPMSASTWWQRUBB-UHFFFAOYSA-N 267.638 2.008 30 40 CEEB COc1ccccc1N1CC(=O)C(c2ccccc2)=C1N 3316157 OCXPLSXYAUQRDP-UHFFFAOYSA-N 280.327 2.412 30 40 CEEB CC[C@@H](C)C(=O)[C@H](C#N)C(=O)NCCc1ccccc1 102810496 YNLDKCMSLIUWQU-OCCSQVGLSA-N 272.348 2.100 30 40 CEEB CCNC(=O)/C(C#N)=N/Nc1cccc(C(F)(F)F)c1 26963510 YOEJEEBOQDDIHS-VXLYETTFSA-N 284.241 2.133 30 40 CEEB C/N=C1\S/C(=C\c2ccc(N3CCCC3)o2)C(=O)N1C 408858799 SOISOVPMZUCDLQ-BXPCSNPTSA-N 291.376 2.412 30 40 CEEB N/C(=N/OCc1ccc([N+](=O)[O-])cc1)c1cccs1 48376145 OKKVLFRRAWJPAZ-UHFFFAOYSA-N 277.305 2.493 30 40 CEEB c1ccc2c(c1)C[C@@H](CN/C(=N/C1CC1)N1CCCC1)CO2 69514300 FKMZGERNXKHWBJ-AWEZNQCLSA-N 299.418 2.442 30 40 CEEB N#Cc1c(CN2CCSCC2)cn2ccccc12 71852395 WOKJRUMPLVRDAO-UHFFFAOYSA-N 257.362 2.360 30 40 CEEB CCCNc1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-] 26509010 UOUZFTUJPFDCGZ-UHFFFAOYSA-N 250.214 2.197 30 40 CEEB C=CCc1cc([C@@H](C#N)N2CCOCC2)cc(OC)c1O 41194188 UZDWFTHGEBPODC-CQSZACIVSA-N 288.347 2.026 30 40 CEEB ON=Cc1c(I)ccnc1Cl 255961633 ABKINKACNRUTLY-UHFFFAOYSA-N 282.468 2.148 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C\c1ccccc1[N+](=O)[O-] 5639507 OTAAPRCXRFPELL-SXGWCWSVSA-N 295.254 2.225 30 40 CEEB C[C@@H]1COCCN1CCCOc1ccc(C#N)cc1 35775923 LLJDUTSNKYDZQR-CYBMUJFWSA-N 260.337 2.048 30 40 CEEB O=C1C=C(Nc2cccnc2)c2ccccc2C1=O 13222240 HZFXWCMVFFTFJE-UHFFFAOYSA-N 250.257 2.300 30 40 CEEB Cc1ccc2c(c1)/C(=N\O)C[C@](O)(C(F)(F)F)O2 100676109 UUTPWWFKHYOFRA-IIBSKXHVSA-N 261.199 2.207 30 40 CEEB C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@@]12C 4962894 IOGFBFUSBVLQMS-ZBINZKHDSA-N 262.305 2.290 30 40 CEEB N#Cc1ccc(CSc2nnc(C3CC3)n2N)cc1 8011116 AEEXVFSSNTWABK-UHFFFAOYSA-N 271.349 2.033 30 40 CEEB Cc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)c(C)c1 103502659 AAXFYDHYFJBPGE-AWEZNQCLSA-N 270.332 2.248 30 40 CEEB CCC[C@@H]1S/C(=N/N=C/c2cccs2)NC1=O 4567299 WXRRAPZWQYUXOR-SZUMLMDFSA-N 267.379 2.470 30 40 CEEB C=CCN1C[C@H](c2nc3ccccc3n2C)CC1=O 7343592 WQXGFUUFMCSDBK-LLVKDONJSA-N 255.321 2.075 30 40 CEEB CC(=O)c1csc(C(=O)N(C)c2ncccc2C#N)c1 96009560 WTQOJSXTNNUGDH-UHFFFAOYSA-N 285.328 2.494 30 40 CEEB N#Cc1nc(N2CCC[C@H](CCO)C2)ccc1Cl 76018798 KWIBGJUROQAKKL-SNVBAGLBSA-N 265.744 2.205 30 40 CEEB CCC/N=C(/NCc1cn2ccsc2n1)N1CCCC1 95405073 YNTKTWVAEKBAJL-UHFFFAOYSA-N 291.424 2.347 30 40 CEEB O=c1sc2ccccc2n1C/C(O)=N/C1CCOCC1 329838965 NQLCFZNKAYSRSU-UHFFFAOYSA-N 292.360 2.199 30 40 CEEB C#CCOc1c(Br)cc(F)cc1C(=O)O 225277807 YGYPBKFMVNGCTH-UHFFFAOYSA-N 273.057 2.298 30 40 CEEB CS(=O)(=O)c1cnc(S)c(C#N)c1-c1ccccc1 95097892 GUGWWAYRBRTCLP-UHFFFAOYSA-N 290.369 2.312 30 40 CEEB C=CCCS(=O)(=O)NC1(c2cccc(OC)c2)CC1 96476656 DBHCCMHQMOUNRE-UHFFFAOYSA-N 281.377 2.180 30 40 CEEB Cc1ccn(Cc2ccc(F)c(C#N)c2)c(=O)c1C#N 97148274 CQDNEDSJYJWDBZ-UHFFFAOYSA-N 267.263 2.087 30 40 CEEB Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC#N 4131152 FEHWORQCIIAXDF-UHFFFAOYSA-N 298.375 2.092 30 40 CEEB COc1c(Cl)cc(/C=N/NC(N)=S)cc1Cl 566114 JFKQLPTWWLDUCJ-YIXHJXPBSA-N 278.164 2.169 30 40 CEEB CCc1n([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)c(C)c(C)[n+]1[O-] 100932663 URKFSNFQOIDBTB-PEWPNZIQSA-N 263.341 2.102 30 40 CEEB O/N=C1\CC/C(=N\O)c2nn(-c3ccccc3Cl)nc21 100639713 KRDVRYMOSKBVHE-GONBZBRSSA-N 291.698 2.071 30 40 CEEB CC(C)N(C(=O)COC(=O)c1ccc(C#N)cc1)C(C)C 3289000 MYJCOUKSYFOXCV-UHFFFAOYSA-N 288.347 2.360 30 40 CEEB CCc1cccc2c(C#N)cn(CC(=O)NCCCOC)c12 2140654 CNONJBAFPUYBOK-UHFFFAOYSA-N 299.374 2.228 30 40 CEEB CN(Cc1ccc2c(c1)OCO2)c1ncccc1C#N 14071412 OESWBFFQHVRQCX-UHFFFAOYSA-N 267.288 2.318 30 40 CEEB Cc1c(Cn2cnc(C#N)n2)noc1-c1ccc(F)cc1 14144321 LVIJAMNLSQNSOH-UHFFFAOYSA-N 283.266 2.301 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2ccc(OC)cc2)c1 14849688 INIZSGJEQSPQAC-UHFFFAOYSA-N 287.340 2.477 30 40 CEEB C=C(C)CSc1ccc(S(=O)(=O)N(C)C)cn1 7785099 JGPPPESRXVVMAH-UHFFFAOYSA-N 272.395 2.000 30 40 CEEB N/C(=N/CC1CCC1)N1CCN(c2ccccc2F)CC1 95948331 LBENNZFVJDDYCG-UHFFFAOYSA-N 290.386 2.063 30 40 CEEB C=C[C@]12CCC[C@H]1N(Cc1ccccc1)[C@@H](C(=O)OC)O2 226086297 FQXLIZUTMBAYRV-INMHGKMJSA-N 287.359 2.495 30 40 CEEB C[C@H](O)[C@H]1CCCN(Cc2cc(F)ccc2C#N)C1 89931611 DXHGWYOFSJVRIC-AAEUAGOBSA-N 262.328 2.290 30 40 CEEB Cc1cc(=O)oc2cc(O)c(C(=O)/C=C/N(C)C)cc12 1611262 DVZGNGISCGRIBU-SNAWJCMRSA-N 273.288 2.065 30 40 CEEB CC(/C=C\c1ccc2c(c1)OCO2)=N/N=C(/N)S 5502970 SZDBNHGPMCOCDH-YPLIVXAASA-N 263.322 2.049 30 40 CEEB N#Cc1ccccc1Oc1nnnn1-c1ccccc1 3426823 LYYOZQNNYFCZNR-UHFFFAOYSA-N 263.260 2.326 30 40 CEEB C=CCO[C@H]1CN(C(=O)c2ccc(C)o2)[C@@H]2CCCO[C@H]12 2055759397 UUVYPBXYCWVMCC-SNPRPXQTSA-N 291.347 2.163 30 40 CEEB Cc1n[nH]c(SCCOc2ccc(C#N)cc2)n1 11700889 MTHCXBJYKUQURA-UHFFFAOYSA-N 260.322 2.156 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc(N(C)C)nc2)c1 46190020 GOWWCVYROITHDT-UHFFFAOYSA-N 265.316 2.381 30 40 CEEB CN(C(=O)CSCC#N)[C@H]1CCc2ccccc21 42039013 GKTCIJWZIONGQD-ZDUSSCGKSA-N 260.362 2.389 30 40 CEEB CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2 12436812 AMNKJAAWVGWZAB-UHFFFAOYSA-N 260.337 2.296 30 40 CEEB N#CCC[C@@]12CCC(=O)N1Cc1sccc1C2=O 62702379 LGIFJCGHOTXCRN-ZDUSSCGKSA-N 260.318 2.109 30 40 CEEB N#Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1 12940655 WNJAGGJBDPAKEM-UHFFFAOYSA-N 299.355 2.378 30 40 CEEB N#Cc1ncn(CCCCCn2cnc3ccccc32)n1 69457185 UQXRTIYHNGAVEQ-UHFFFAOYSA-N 280.335 2.370 30 40 CEEB C(=N/Nc1nc2ccccc2n2cnnc12)\c1cccnc1 4817394 AVFVIMXHNGUVOQ-RQZCQDPDSA-N 289.302 2.119 30 40 CEEB N#Cc1ccc(F)c(CSc2nnnn2C2CC2)c1 8938627 ZCJOBOWLDWMOFZ-UHFFFAOYSA-N 275.312 2.311 30 40 CEEB Cc1cccc(/C(O)=N/S(=O)(=O)C[C@H]2CCCCO2)c1 71892455 OGGBNBGGAHBUNC-CYBMUJFWSA-N 297.376 2.199 30 40 CEEB c1csc(CCN/C(=N/C2CC2)N2CCCC2)c1 72271884 VQEGLIGMZXLIBI-UHFFFAOYSA-N 263.410 2.494 30 40 CEEB C=C(Br)CO/N=C(/N)Cc1ccccc1 97164970 HLQVXVUGECTETF-UHFFFAOYSA-N 269.142 2.427 30 40 CEEB C=CCNC(=O)N1CCC(Cc2cccnc2)CC1 95457418 UWYUKFRBKIDDPW-UHFFFAOYSA-N 259.353 2.232 30 40 CEEB CC(C)(C)OC(=O)NC[C@H](CC#N)OC(=O)c1ccoc1 89662514 OAILETBWYJPPSQ-NSHDSACASA-N 294.307 2.243 30 40 CEEB N#Cc1cnc(N2CCC[C@H]2[C@H]2CCCOC2)c(F)c1 515379302 RUCPWCWWRSISGK-JSGCOSHPSA-N 275.327 2.488 30 40 CEEB N/C(=N/CCCSc1nccs1)N1CCCCC1 225455420 WGWHRCFTVQHIKX-UHFFFAOYSA-N 284.454 2.426 30 40 CEEB C[C@H]1CCCCN1c1ccc(C(=O)NO)cc1[N+](=O)[O-] 226289659 NAUZNVXOIVZVMA-VIFPVBQESA-N 279.296 2.093 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(C)n1 96041510 FABGKKZSGBFGPA-GVDBMIGSSA-N 288.391 2.324 30 40 CEEB C=C(Br)CNC(=O)N1CCS[C@@H](C)[C@H]1C 95960276 PQUMBPRXZKVLGV-BDAKNGLRSA-N 293.230 2.430 30 40 CEEB CN1CC[C@@H](Sc2ccc(C#N)cc2F)C1=O 98013328 UMBRAEPDNWKMRF-LLVKDONJSA-N 250.298 2.020 30 40 CEEB N#CCCNc1nc(Cl)c(Cl)c(NCCC#N)n1 255189368 PIYSHPGJKPOHOX-UHFFFAOYSA-N 285.138 2.435 30 40 CEEB CC[C@H](CC#N)NC(=O)c1cc(Cl)cc(F)c1N 280869885 BRSCSQPCOBCFJQ-MRVPVSSYSA-N 269.707 2.483 30 40 CEEB Cc1cc(C)cc(OCCC(=O)N[C@@H](C)CC#N)c1 69416359 NEMCIPWAPQJVTN-ZDUSSCGKSA-N 260.337 2.491 30 40 CEEB Cc1ccc(C#N)c(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)n1 1889064721 RBDLOCZESSBOMX-HUUCEWRRSA-N 282.391 2.182 30 40 CEEB CCOC(=O)[C@H]1CCCN(Cc2cccc(C#N)c2)C1 19485755 FQIUNYHYGZAKHI-HNNXBMFYSA-N 272.348 2.333 30 40 CEEB C=CCNC(=O)N1CC[C@H](c2ccc(OC)cc2)C1 38566761 KCNWTMPOCUIGTO-ZDUSSCGKSA-N 260.337 2.380 30 40 CEEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ncnn21 222549 LLSLDUQVJWLRND-HNNXBMFYSA-N 296.330 2.309 30 40 CEEB COC(=O)CC1=C(c2ccc([N+](=O)[O-])cc2)CCC1=O 1760267 WAKROHHYGPOYQZ-UHFFFAOYSA-N 275.260 2.274 30 40 CEEB Cn1c(=O)n(/N=C/c2ccccc2)c2ccccc21 348767 FHYYGQBZANJZIV-LFIBNONCSA-N 251.289 2.222 30 40 CEEB COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1C 54279834 NWRUYGZCRDEWGO-NTUHNPAUSA-N 262.338 2.448 30 40 CEEB Cc1cccc2nc(C(=O)N(C)C3(C#N)CCC3)cn12 49314112 HRXNUWDDLPZYMD-UHFFFAOYSA-N 268.320 2.161 30 40 CEEB C[C@H](NC(=O)CC1CCCCC1)C(=O)N(C)[C@@H](C)CC#N 69812277 VCZUIGYEPCKEGQ-STQMWFEESA-N 293.411 2.222 30 40 CEEB C=C(Cl)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O 9154891 RJGCENUQENUDTN-UHFFFAOYSA-N 265.656 2.057 30 40 CEEB N#CCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 14704461 LLRRNSDFYDCVTC-UHFFFAOYSA-N 280.498 2.304 30 40 CEEB Cn1cccc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12 6816962 CTQGDVUIAIGFBX-CXUHLZMHSA-N 291.318 2.291 30 40 CEEB CC(=O)c1cccc(COC(=O)c2cc(C#N)cn2C)c1 89331298 LYODGXFHKDNDMX-UHFFFAOYSA-N 282.299 2.456 30 40 CEEB C=CCN(c1cccc(Br)c1)S(C)(=O)=O 89484410 GGTIHRMRTAHTIA-UHFFFAOYSA-N 290.182 2.401 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1 20638105 VPNQOUWNXGHDQQ-NOZJJQNGSA-N 278.271 2.311 30 40 CEEB CC(C)(C)OC(=O)N[C@@H](CC(=O)NO)c1ccc(F)cc1 35629901 HMKUOJOIHMASFQ-NSHDSACASA-N 298.314 2.287 30 40 CEEB N#Cc1cnc(N)nc1Cc1ccc(Br)cc1 223699649 PROKDJLNNAAVNZ-UHFFFAOYSA-N 289.136 2.284 30 40 CEEB O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NO 226290414 HAWYCHNETVJOIJ-FNORWQNLSA-N 274.232 2.373 30 40 CEEB C=C(Cl)Cn1cc(Br)cc([N+](=O)[O-])c1=O 96488994 ZIAPKKRCFSRSAL-UHFFFAOYSA-N 293.504 2.272 30 40 CEEB C[C@@H]1C[C@@H](Sc2ccc(C#N)cc2F)C(=O)O1 96424951 BTCHJPFFDDWNKK-RDDDGLTNSA-N 251.282 2.493 30 40 CEEB N#Cc1c(NC(=O)/C=C\C(=O)O)sc2c1CCCC2 100058096 GDNQGWDLWYBAMQ-WAYWQWQTSA-N 276.317 2.078 30 40 CEEB C=CCCn1ccn(Cc2ccc(Cl)cc2)c(=O)c1=O 1888879401 MEOHRROOBMTIKQ-UHFFFAOYSA-N 290.750 2.288 30 40 CEEB N#Cc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1 156763 RDGGCSLPSWGFBJ-UHFFFAOYSA-N 267.240 2.476 30 40 CEEB Cc1cc(C)nc(NC=C2C(=O)c3ccccc3C2=O)n1 2561929 ZCHNBVSMPTWEQP-UHFFFAOYSA-N 279.299 2.468 30 40 CEEB CC(=O)Nc1cc[n+]([C@@H](C)C(=O)c2ccccc2)cc1 4950120 UZEHELNEMMNIJU-LBPRGKRZSA-O 269.324 2.376 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2c(F)cccc2F)C(=O)O1 23624929 JFJNWFQSXLCLTQ-VBROQKIQSA-N 292.237 2.193 30 40 CEEB C=CCOc1ccccc1C(=O)N1CCC(N(C)C)CC1 58014302 VUFZUIXWWOXYQC-UHFFFAOYSA-N 288.391 2.418 30 40 CEEB CCNC(=O)[C@@H]1CCCN(c2c(F)cc(C#N)cc2F)C1 58281416 WPSJVJIMBBSZSN-LLVKDONJSA-N 293.317 2.189 30 40 CEEB Cc1nc2n(c1C)CCN(Cc1cccc(C#N)c1)C2 97201163 MRUSNNOBIBVGLS-UHFFFAOYSA-N 266.348 2.387 30 40 CEEB CC(C)c1nnc2n1C[C@H](Nc1ccc(C#N)cn1)CC2 95958014 HKFWDGLMNNIHRL-GFCCVEGCSA-N 282.351 2.095 30 40 CEEB C=CCNC(=O)c1snnc1-c1ccc(OC)cc1 225761380 UBTPMKFBCPKWQJ-UHFFFAOYSA-N 275.333 2.130 30 40 CEEB CC(C)N(CC#CCNC(=O)C(C)(C)C)C(C)C 75164429 LXNCBHNCPPYIFD-UHFFFAOYSA-N 252.402 2.271 30 40 CEEB CSC[C@@H](CCO)Nc1c(F)cc(C#N)cc1F 96419500 YFDAOIMTNHRGQN-SECBINFHSA-N 272.320 2.362 30 40 CEEB C=CCCC(=O)N1CC(Cn2cc(Br)cn2)C1 1889122647 SXUQYLPOCYVIPT-UHFFFAOYSA-N 298.184 2.070 30 40 CEEB COc1ccc(-n2nc(C#N)c(N3CCCCC3)n2)cc1 5527149 SJCZBFSJZWGBTE-UHFFFAOYSA-N 283.335 2.138 30 40 CEEB CCOC(=O)/N=C/c1c(O)c2cc(C)ccc2[nH]c1=O 6380317 XTJIKBZTWQCVCF-VIZOYTHASA-N 274.276 2.118 30 40 CEEB CC#CCn1ccn(-c2ccc(C(C)C)cc2)c(=O)c1=O 1888876215 LJBFLRMNEYDNCH-UHFFFAOYSA-N 282.343 2.146 30 40 CEEB N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccccc1 5849247 SPMJDENQLBKKAO-UHFFFAOYSA-N 299.286 2.267 30 40 CEEB C=CCn1c(S[C@@H]2C[C@@H](C)OC2=O)nnc1C1CC1 40462938 GSAYHUSONNIXJA-PSASIEDQSA-N 279.365 2.138 30 40 CEEB C=CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C 8316823 LIIZBGMKAGGOKN-HNNXBMFYSA-N 288.391 2.442 30 40 CEEB CCCCOS(=O)(=O)c1ccc([N+](C)(C)C)cc1 1565531 QKGIDBWMTVMYBR-UHFFFAOYSA-N 272.390 2.389 30 40 CEEB Cc1nnc(NC2CCC3(CC2)OCCO3)c(C#N)c1C 52405035 UVOWVGWRWXDAEO-UHFFFAOYSA-N 288.351 2.063 30 40 CEEB O=C([C@@H](O)C(C(F)(F)F)C(F)(F)F)C(F)(F)F 103541458 ZZLJHPZYDIUYTF-SFOWXEAESA-N 278.070 2.220 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccnc1OC)C2 105616543 DXXWTGIKRJULMK-NWANDNLSSA-N 274.364 2.256 30 40 CEEB CC(C)CCC(=O)N1CCN(c2cc(C#N)ccn2)CC1 13007907 QMWUDHJBXKRLMG-UHFFFAOYSA-N 286.379 2.038 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1ccccc1COC 65625985 BQRGIODWHWRWAX-LBPRGKRZSA-N 260.337 2.455 30 40 CEEB CCNc1nc(NCC)nc(N/N=C/c2ccccc2)n1 4827239 SBLYRMNVXUOJLR-LICLKQGHSA-N 285.355 2.181 30 40 CEEB N#Cc1ccc(NCc2ccc(-n3cncn3)cc2)cn1 91432200 JPCUZKMXYWZMPM-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB N/C(=N/CCCc1nc2ccccc2[nH]1)NCc1ccco1 72280371 QIRIWKPRRNISGL-UHFFFAOYSA-N 297.362 2.193 30 40 CEEB Cc1ccnc(N(CCN(C)C)Cc2cccc(C#N)c2)n1 95413851 OZYKQDSDJUOROO-UHFFFAOYSA-N 295.390 2.225 30 40 CEEB CCNC(=NCc1cc(-c2ccccc2)on1)NCC 225537266 UFSSRBDNRVAAHA-UHFFFAOYSA-N 272.352 2.417 30 40 CEEB CN(CCC#N)C(=O)CSc1ccccc1F 34651312 XRTMTXKOODBROK-UHFFFAOYSA-N 252.314 2.290 30 40 CEEB C=CCN(CC=C)C(=O)COc1cccc2c1CCC2=O 69415519 WMDIJEURCNOGEM-UHFFFAOYSA-N 285.343 2.395 30 40 CEEB CN(C)C(=O)c1ccnc(NCc2ccc(C#N)s2)c1 158814694 SQRCCUFUUVXSEM-UHFFFAOYSA-N 286.360 2.329 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1ccc(Cl)c(C)c1 13803778 OXXQXTPAXIBRCL-WDZFZDKYSA-N 254.669 2.446 30 40 CEEB CC(C)[C@@H](NCC(=O)NCCC#N)c1ccccc1 27369162 ARIPWRSDOOABHV-OAHLLOKOSA-N 259.353 2.003 30 40 CEEB Cc1ccc([C@H](O)CNC(=O)c2cccc(C#N)c2)cc1 40089564 WKHWENRGYUELIB-MRXNPFEDSA-N 280.327 2.330 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)c1cccc([N+](=O)[O-])c1 32735962 XWRUGJHBEDCUKC-CYBMUJFWSA-N 261.281 2.263 30 40 CEEB O=[N+]([O-])c1ccc(NN=C2CCC2)c([N+](=O)[O-])c1 4973013 HWUYWULBKFCTDN-UHFFFAOYSA-N 250.214 2.455 30 40 CEEB CC(C)N(CC#C[C@@](C)(O)c1cccnc1)C(C)C 6659404 OUAZQWPAGXSDSU-MRXNPFEDSA-N 260.381 2.411 30 40 CEEB C=CCn1nnnc1NCc1ccc(N2CCCC2)cc1 6856402 LHTKMVCBEUJWQB-UHFFFAOYSA-N 284.367 2.071 30 40 CEEB Cc1cccc(N2C[C@@H](/C(O)=N/c3ncn[nH]3)CC2=O)c1C 26263430 ZTTOPBPMKONJTO-NSHDSACASA-N 299.334 2.063 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccc(C)cc1 57355975 DCQZUAMUCRPVET-GOEBONIOSA-N 286.375 2.207 30 40 CEEB N#Cc1ccc(Sc2nnc3ccccn23)nc1 44893273 ZBWSYLVRJFFOBL-UHFFFAOYSA-N 253.290 2.147 30 40 CEEB CN(C(=O)COC(=O)c1ccc(C#N)cc1)c1ccccc1 3217342 HXROGCGIEAOBKW-UHFFFAOYSA-N 294.310 2.378 30 40 CEEB C#Cc1cccc(NC(=O)[C@H](C)NC(=O)c2ccoc2)c1 44974782 LKQBIHJTBPKNON-NSHDSACASA-N 282.299 2.018 30 40 CEEB N#Cc1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1 66091760 CZNDYEUAASPGRY-MRXNPFEDSA-N 266.300 2.205 30 40 CEEB Cc1ccc([C@@H]2[C@H](C#N)[C@@H](C#N)N3CCCN23)cc1 19171063 LAPCIVNYLSDPGY-RBSFLKMASA-N 252.321 2.004 30 40 CEEB C=CCN1C(=O)N/C(=C/c2cccc(Cl)c2)C1=O 409133092 ZJIRQLOYZASWPW-DHZHZOJOSA-N 262.696 2.419 30 40 CEEB C=CCNC(=O)C1(c2ccc(C)cc2)CCOCC1 72265210 MKIYXIIPRSHFLN-UHFFFAOYSA-N 259.349 2.345 30 40 CEEB C=CC[C@@H](CC)NC(=O)NCc1ccc(C(=O)NC)cc1 225567685 IUMFCEMXTYFQLP-CQSZACIVSA-N 289.379 2.200 30 40 CEEB COc1ccccc1OCC#CCNC(=O)CC(C)C 90610350 KIAPSPOUCBTEMZ-UHFFFAOYSA-N 275.348 2.240 30 40 CEEB Cc1nc2[nH]ccc2cc1B1OC(C)(C)C(C)(C)O1 306466451 KSQOUNUNTICLMO-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB in-vitro C#CCOc1ccc([C@H]2CC(=O)Nc3nc(N)sc32)cc1 15082039 LWNFYCVGDCPFNK-LLVKDONJSA-N 299.355 2.211 30 40 CEEB COc1ccc(C(=O)[C@@H](C)C(C#N)(C#N)C(C#N)C#N)cc1 100247479 JIFMVTNJZRJXNB-LLVKDONJSA-N 292.298 2.211 30 40 CEEB CC(C)NC(=O)[C@H](C#N)C(=O)c1ccc(-c2cnco2)cc1 102258162 ZZTAVTTXPOTRAX-CYBMUJFWSA-N 297.314 2.189 30 40 CEEB O=S(=O)(N/N=C1/C[C@@H]2CC[C@@H]1C2)c1ccccc1 104310463 VGQTXZFAKZVDOD-ICBKXBRDSA-N 264.350 2.141 30 40 CEEB CC(C)OCCCNC(=O)CCc1ccc(C#N)cc1 24619876 HZEHVFIUPFESLM-UHFFFAOYSA-N 274.364 2.422 30 40 CEEB C#CCN(C)Cc1ccc(OC(F)F)c(OC)c1 58341099 VWXFINIHFVKPQU-UHFFFAOYSA-N 255.264 2.362 30 40 CEEB Cc1ccc([C@@H]2[C@H](C#N)[C@H](C#N)N3CCCN23)cc1 19169644 LAPCIVNYLSDPGY-QLFBSQMISA-N 252.321 2.004 30 40 CEEB N#Cc1ccc(COC(=O)[C@@H]2COc3ccccc3O2)cc1 6536030 WJLQLSBVFZQMNG-INIZCTEOSA-N 295.294 2.441 30 40 CEEB N#Cc1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1 5868463 MNJJZQXJQDOOEQ-UHFFFAOYSA-N 283.331 2.280 30 40 CEEB C=CC[C@@]1(C(=O)OC)SC=C(C(=O)OCC)S1 24494831 KRWWPHVGZRGNLT-LLVKDONJSA-N 274.363 2.316 30 40 CEEB C=CCc1cc(C(=O)NCCCOC)ccc1OC 408705837 OJYUBIYMSLTOCX-UHFFFAOYSA-N 263.337 2.190 30 40 CEEB C=CCOc1cc(C(=O)NCCCO)cc2occc12 72240245 SBDIHPIQVDAKIG-UHFFFAOYSA-N 275.304 2.110 30 40 CEEB COC[C@H](C)Oc1c(N)cc(C#N)n1C1CCCC1 225877125 DVJCZNDCMRPNGJ-JTQLQIEISA-N 263.341 2.471 30 40 CEEB C=C[C@@H](CC)OC(=O)c1ccc(-n2ccnc2)nc1 195576418 YTCHKSHTJBSHGB-LBPRGKRZSA-N 257.293 2.389 30 40 CEEB C[C@H](C/C(O)=N/S(=O)(=O)N1CCCCC1)n1cccc1 96409060 SZRLLANBENALCL-GFCCVEGCSA-N 299.396 2.126 30 40 CEEB C=CCNC(=O)CNC(=O)Nc1cc(C)c(Cl)c(C)c1 283042538 QHZPVQUAOOHGDH-UHFFFAOYSA-N 295.770 2.381 30 40 CEEB O=C1C=C(O)[C@@H](n2cncn2)[C@H](c2cc(F)ccc2F)C1 13598801 UQDSLURICQRQJA-FZMZJTMJSA-N 291.257 2.296 30 40 CEEB Cc1ccc(NCC(=O)N[C@@](C)(C#N)C2CC2)cc1F 30289585 SMVHAZJFLITLFY-HNNXBMFYSA-N 275.327 2.355 30 40 CEEB C/C(=N\NC(N)=S)c1cc2cc(Cl)ccc2oc1=O 4791609 GHSVHXHKMGFLDM-GIDUJCDVSA-N 295.751 2.004 30 40 CEEB Cc1nc(C#N)c(NC[C@@H](c2ccco2)N(C)C)o1 27562216 PRLUJQJSUWOLSP-NSHDSACASA-N 260.297 2.163 30 40 CEEB C=C(C(=O)OC)[C@H](CO)C/C=C(\C)C[C@H]1C[C@@H](C)C(=O)O1 2332243430 XPTUTYQKJWGDQJ-NCCGAAGPSA-N 296.363 2.002 30 40 CEEB O=C1C2=Cc3ccccc3O[C@]2(O)Oc2ccc(O)cc21 1648923 JNGVFEDIMXTEJH-INIZCTEOSA-N 282.251 2.089 30 40 CEEB CCOC(=O)[C@@H](C#N)[C@H](C#N)c1ccc(OC)c(OC)c1 1706087 MABKLJOAFUUOFK-NEPJUHHUSA-N 288.303 2.014 30 40 CEEB O=C1C=C(NCc2cccnc2)C(=O)c2ccccc21 4701730 AFZVHFIMKHHMJL-UHFFFAOYSA-N 264.284 2.134 30 40 CEEB C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@@]12C 4962892 IOGFBFUSBVLQMS-XEGUGMAKSA-N 262.305 2.290 30 40 CEEB Oc1ccccc1/C=N\[C@H](O)C(Cl)(Cl)Cl 104152514 BFHOQMGOUMUNLF-PGSWQMMVSA-N 268.527 2.500 30 40 CEEB COc1ccccc1N1CCN([C@H]2CCC/C2=N/O)CC1 100964939 LAPJEAJXDVFNFY-ZSRMJVKVSA-N 289.379 2.200 30 40 CEEB O=C(/N=C1/NCCS1)[C@@H]1C[C@@H]1c1ccc(F)cc1 54116537 SSYQNWVOFMAKBO-GHMZBOCLSA-N 264.325 2.148 30 40 CEEB C#CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O 43867393 UIBOHPVBVXDKTP-ZDUSSCGKSA-N 275.304 2.170 30 40 CEEB N#Cc1ccc(NC[C@H](CO)Cc2ccc(F)cc2)nc1 58356032 WQZGCATVSJIOSH-CQSZACIVSA-N 285.322 2.355 30 40 CEEB C=CCc1c(C)nn(-c2cccc(C(=O)O)c2)c1O 6681875 RGYRRPWFNQXGFO-UHFFFAOYSA-N 258.277 2.313 30 40 CEEB C[C@@H]1Cc2ccccc2N1CC(=O)N[C@@](C)(C#N)C1CC1 6982623 VWQSSGKBGCFXOF-PXAZEXFGSA-N 283.375 2.246 30 40 CEEB C[C@@H](C(=O)N1CCCC1)N(C)Cc1cccc(C#N)c1 71804928 HZUPDJUPIXJRIA-ZDUSSCGKSA-N 271.364 2.001 30 40 CEEB C#Cc1cccc(NC(=O)N[C@@H](CO)[C@@H](C)CC)c1 71921455 AQDUQRSPZADFCE-FZMZJTMJSA-N 260.337 2.196 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccncc1 20638072 ZEJKCNBSVGTDNP-FZMZJTMJSA-N 289.298 2.113 30 40 CEEB N#Cc1ccc(NC[C@@H]2COC3(CCCCC3)O2)cn1 195550278 BSJNYNFYPYXWDJ-CQSZACIVSA-N 273.336 2.441 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc(C)o1 96057834 CXFUWOOKNUUAFO-GZBFAFLISA-N 291.347 2.163 30 40 CEEB CCNC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1 201616494 DYODVICOVCKGPE-UHFFFAOYSA-N 290.172 2.127 30 40 CEEB C=CCn1cc(C(=O)OCC)c(=O)c2ccc(OC)cc21 2298099650 PRXRXFRZXNIPEI-UHFFFAOYSA-N 287.315 2.373 30 40 CEEB N#CCSc1ncnc2c1cnn2-c1ccccc1 4601799 MXWVCORFCOFOEN-UHFFFAOYSA-N 267.317 2.431 30 40 CEEB N#CC1(c2c(O)n3c(nc2=O)SCCC3)CCCCC1 102928988 YUYZBDYLSPYFAE-UHFFFAOYSA-N 291.376 2.170 30 40 CEEB C/N=C(/SCc1cccc(Cl)c1)N1CCC(=O)N1 1395524 IMSIBNXFBUHDPK-WYMLVPIESA-N 283.784 2.296 30 40 CEEB CSc1nc(C)c(C(=O)C[n+]2ccc(C)cc2)cc1C#N 3201662 KTCAEDAGKMAFNF-UHFFFAOYSA-N 298.391 2.462 30 40 CEEB Cc1cccc(N/C=C2/C(=O)Oc3ccccc3C2=O)n1 102961064 HTRFJOZRLMWJPM-FMIVXFBMSA-N 280.283 2.488 30 40 CEEB C#CCN(C(=O)c1cnn2cccnc12)C1CCCCC1 65778209 WYYDSQVNDCUGSI-UHFFFAOYSA-N 282.347 2.137 30 40 CEEB C#C[C@](C)(CC)NS(=O)(=O)c1ccc(F)c(OCC)c1 4722306 RMMRPBULVPLKBK-CQSZACIVSA-N 299.367 2.305 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccccc1=O 32934497 HSUHCRXNYZTOKF-UHFFFAOYSA-N 298.302 2.130 30 40 CEEB CC(=O)C1=C(C)N[C@@H](S)[C@H](C#N)[C@H]1c1cccnc1 34792538 KFNDLAVULSACJJ-BNOWGMLFSA-N 273.361 2.027 30 40 CEEB Nc1cnn(CC(F)(F)C(F)(F)C(F)(F)F)c1 95094011 DSYJXFAKDXQQMS-UHFFFAOYSA-N 265.132 2.298 30 40 CEEB COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1OC 49151508 YBGUKRFYGCUGOH-GQCTYLIASA-N 272.304 2.333 30 40 CEEB C#CCNC(=O)NCC(C)(C)N[C@H](C)c1ccccc1 69520773 VOJTZTZMJVANAF-CYBMUJFWSA-N 273.380 2.048 30 40 CEEB CC(=O)/C(=C\c1ccc(F)cc1)C(=O)CCN(C)C 16941183 ANTJORVJBMIGPI-GXDHUFHOSA-N 263.312 2.319 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1 3152825 YXMJSBAGQUNTAA-CXUHLZMHSA-N 295.254 2.225 30 40 CEEB Cc1oc(-c2ccccc2)nc1Cn1cnc(C#N)n1 10803235 SDAHOQQVCPWXQB-UHFFFAOYSA-N 265.276 2.162 30 40 CEEB CCN(CC)[C@H](C)CNC(=O)Nc1ccc(C#N)cc1 31099321 LYALSKYNGWZKAI-GFCCVEGCSA-N 274.368 2.410 30 40 CEEB N#CCc1nc2c3c4c(sc3ncn2n1)CCCC4 521119 ZEOWMDRKGZFJLV-UHFFFAOYSA-N 269.333 2.284 30 40 CEEB N#Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CN(CC2CC2)C3)c1 107262443 ATFNDQFZVNEENF-IRXDYDNUSA-N 295.386 2.257 30 40 CEEB COCCNC(=S)N/N=C/c1ccc(C(C)(C)C)cc1 3265876 JUHPBEHOEUMEHX-GZTJUZNOSA-N 293.436 2.429 30 40 CEEB C[C@@](C#N)(NC(=O)CSc1ccc(O)cc1)C1CC1 38079060 JFYWINNWBLEMMW-AWEZNQCLSA-N 276.361 2.293 30 40 CEEB Cc1cnn(CCNCc2ccc(O[C@H](C)C#N)cc2)c1 69951584 VNRDNCCZRABEPK-CQSZACIVSA-N 284.363 2.272 30 40 CEEB COc1ccccc1CNC(=O)COc1cccc(C#N)c1 6401664 XITGVODZLHKBJP-UHFFFAOYSA-N 296.326 2.262 30 40 CEEB N#Cc1ccc(OCCn2nc(-c3ccco3)oc2=O)cc1 14139145 GAMFYJOPMWUDIL-UHFFFAOYSA-N 297.270 2.047 30 40 CEEB N#Cc1cnc(SCCOc2ccccc2F)nc1N 9913438 BOZVBLQCSAANDU-UHFFFAOYSA-N 290.323 2.241 30 40 CEEB C[C@@H](Sc1nnc(CC#N)n1C)c1cccnc1 75322476 KDNKLSNXRUHXNH-SECBINFHSA-N 259.338 2.129 30 40 CEEB CC(=N\O)/C(C)=N/N=C(C)/C(C)=N/N=C(C)/C(C)=N/O 111917676 YLRZBFQAACVSPY-AQEGLSONSA-N 280.332 2.360 30 40 CEEB CC(C)(C)OC(=O)n1c(-c2ccncc2)nc(C#N)c1C#N 72284440 GTGSOQMYQRLHBJ-UHFFFAOYSA-N 295.302 2.472 30 40 CEEB CN(C)c1c(N)cc(C#N)n1Cc1ccccc1F 225863672 GGLPQJLNGWZMKD-UHFFFAOYSA-N 258.300 2.195 30 40 CEEB CC/N=C(/NCCc1ccc(OC(F)F)cc1)N(C)C 96406307 OUALNPYCBWOFLU-UHFFFAOYSA-N 285.338 2.358 30 40 CEEB Cc1cc(F)ccc1/C(O)=N/S(=O)(=O)CCCC#N 96493324 OATAFQPCJWGQMK-UHFFFAOYSA-N 284.312 2.072 30 40 CEEB CCCCCCCNC(=O)CCC(=O)NC[C@H]1CCCO1 98045204 LVTHSMRNLLPINL-CQSZACIVSA-N 298.427 2.148 30 40 CEEB C[C@]1(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CCC(=O)O1 163760 CLFNMMZWWBGEOG-BTKRWWFXSA-N 275.260 2.273 30 40 CEEB CCCC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@@H]2C 102675922 FYGYKMDOIGZNQO-ZSEWYUTFSA-N 286.335 2.479 30 40 CEEB O=C(Cc1cccs1)NCC#Cc1ccccc1 32904661 BLAYLUJUAUSNGM-UHFFFAOYSA-N 255.342 2.459 30 40 CEEB C=CCNC(=O)CCc1c(C)nc2c(c(C)nn2C)c1C 22357060 LJZCBPKZAVBICG-UHFFFAOYSA-N 286.379 2.128 30 40 CEEB Sc1nnc(-c2ccco2)n1/N=C/c1cccnc1 1282646 LZCFAWRYRQFETN-RIYZIHGNSA-N 271.305 2.104 30 40 CEEB COc1ccc(C(=O)O/N=C(\N)c2cccc(C)c2)cc1 12655282 GSGPEIOSUGCQQW-UHFFFAOYSA-N 284.315 2.481 30 40 CEEB O=[N+]([O-])c1ccccc1/C=N/Nc1ncccc1[N+](=O)[O-] 409103938 XPIBWBNEILWMLI-RIYZIHGNSA-N 287.235 2.344 30 40 CEEB N#Cc1cccnc1N1CCc2c(ncn2C2CC2)C1 69461517 NUEOKESYSRIUMV-UHFFFAOYSA-N 265.320 2.047 30 40 CEEB Cc1nc(C(C)(C)NC(=O)Nc2cccc(C#N)c2)no1 65518647 ZXGNDGZDRCYAQW-UHFFFAOYSA-N 285.307 2.307 30 40 CEEB CCCC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O 6757046 HKFJXVWFHGANRS-SEEODLKFSA-N 265.338 2.391 30 40 CEEB Cc1nc(C(=O)N(C)[C@@H](C)c2cccnc2)ccc1C#N 68173458 ASIKZKSHDWKVHK-LBPRGKRZSA-N 280.331 2.490 30 40 CEEB CO[C@@H]1CCC[C@H]1OC(=O)c1sccc1C#N 97148358 ZRHAPVYAQRGUFZ-NXEZZACHSA-N 251.307 2.344 30 40 CEEB C=CCN(c1ccc(C(C)=O)cc1)S(=O)(=O)CC 95437189 GTSYBNXDXOSFSN-UHFFFAOYSA-N 267.350 2.231 30 40 CEEB CC(C)N1CCN(C(=O)[C@H](CC#N)c2ccccc2)CC1 95994769 IZCZIKIBTCZKMZ-MRXNPFEDSA-N 285.391 2.236 30 40 CEEB CCCNc1ccc(CNC(=O)NC[C@H](C)C#N)cc1 192547967 XVORRDVPRSHRAU-GFCCVEGCSA-N 274.368 2.467 30 40 CEEB C=CCO[C@H]1CO[C@]2(CCCN(CC3CC3)C2)C1 96048224 SWZUIJKGMWHZFO-HUUCEWRRSA-N 251.370 2.223 30 40 CEEB CC1(C)OB(c2c(N)ccc(Cl)c2F)OC1(C)C 725325833 AICXCRPDVDCPQC-UHFFFAOYSA-N 271.528 2.361 30 40 CEEB NC(=O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1 298069 RCWPITBNVHKFQC-CXUHLZMHSA-N 269.260 2.444 30 40 CEEB Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(Br)n1 169969090 SQYRUNGCPKPNAT-UHFFFAOYSA-N 297.989 2.452 30 40 CEEB C(=N/Nc1nncc(-c2ccccc2)n1)\c1ccncc1 4476777 JZGMHRJGXGESOX-LICLKQGHSA-N 276.303 2.380 30 40 CEEB C/C(CCCO)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4412958 IPTLJRIEZBMOMZ-WQLSENKSSA-N 282.256 2.063 30 40 CEEB CC1(C)OB(C2=N[C@@H]([C@@H]3CCCCO3)N=C2)OC1(C)C 584578822 NZNPITNHSIZLDS-JQWIXIFHSA-N 278.161 2.038 30 40 CEEB CN(Cc1ccccc1C#N)S(=O)(=O)c1cccs1 3417252 DPMGWRGLPWLUET-UHFFFAOYSA-N 292.385 2.440 30 40 CEEB N#Cc1ncn(Cc2ccc(Cl)c3cccnc23)n1 31653986 DKGFKPDTYPNGMB-UHFFFAOYSA-N 269.695 2.400 30 40 CEEB CCCCCCCCC(=O)Nc1nc(=O)c2[nH]cnc2[nH]1 1726289 WBATYMKYKFQBNU-UHFFFAOYSA-N 291.355 2.335 30 40 CEEB CCN(CC)[C@@H](C)CNc1nnc(C)c(C)c1C#N 29621725 LUGORDANSGFLHQ-JTQLQIEISA-N 261.373 2.107 30 40 CEEB CCOc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1 103502631 NTEAVMLOJXOZPK-CQSZACIVSA-N 286.331 2.030 30 40 CEEB O=C(ON1C(=O)CCC1=O)c1cc2ccccc2s1 100362775 ASZSFVVXPPQVHG-UHFFFAOYSA-N 275.285 2.122 30 40 CEEB O=S(=O)(OC[C@@H]1C2C[C@H]3C1[C@@H]3C2)c1ccccc1 104105775 CRFZGIBPMJCQMU-QLCGTBKRSA-N 264.346 2.294 30 40 CEEB N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)O)c1 39002369 FQVUSLUPETYVCP-UHFFFAOYSA-N 281.193 2.461 30 40 CEEB Cc1cnn(C[C@H]2CCCN2c2ccc(C#N)cn2)c1 69950741 SNQGFPRZRKFBAQ-CQSZACIVSA-N 267.336 2.127 30 40 CEEB C/N=C(/NCC[C@H](C)OC)N[C@@H](C)c1ccccc1 65502965 YYENDZAKLKQGFZ-STQMWFEESA-N 263.385 2.338 30 40 CEEB COc1ccc(C(N)=O)c(OCc2ccc(C#N)cc2)c1 8752715 UVMJZMQCLNWPCJ-UHFFFAOYSA-N 282.299 2.245 30 40 CEEB C/C(=N\O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(C)cc2)=[N+]1[O-] 7813286 QSMBZGMJDGDBDO-YLQKULKDSA-N 291.351 2.344 30 40 CEEB COc1ccc2cc(C(=O)NC[C@@H](C)C#N)c(C)nc2c1 78598345 QZKNHGALCKTMFN-JTQLQIEISA-N 283.331 2.441 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1 3850907 ZIWWXHZHJLTCMY-CYBMUJFWSA-N 261.281 2.263 30 40 CEEB biogenic N#Cc1cccc(C(=O)NC[C@@H]2COc3ccccc32)c1 74913504 CYKVSVJPCBVQPX-CQSZACIVSA-N 278.311 2.464 30 40 CEEB O=c1cc(C(F)F)c2ccccc2n1C[C@H]1CO1 96529340 CCHDZPKUMWYZJH-QMMMGPOBSA-N 251.232 2.338 30 40 CEEB CCn1c(CC#N)nc2cncc(Br)c21 95829834 IQHHQMKFGJJRMZ-UHFFFAOYSA-N 265.114 2.280 30 40 CEEB O=C1Nc2ncccc2C(=O)/C1=C/c1ccccc1O 5771249 GYDIVWPCYUAWFL-FLIBITNWSA-N 266.256 2.006 30 40 CEEB C#CCNC(=O)[C@@H](C)Nc1ccc(OC(F)(F)F)cc1 20368385 PXPDLOCLQDYIPM-SECBINFHSA-N 286.253 2.135 30 40 CEEB CN(Cc1ccccc1)c1ccccc1/C(N)=N/O 20075869 AFFSFBJDTVIKTJ-UHFFFAOYSA-N 255.321 2.418 30 40 CEEB COc1cccc(N2CCN(c3cc(C#N)ccn3)CC2)c1 20260754 OBJZUKXQIYEVIQ-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB N#Cc1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1 40459182 MPOGZAWXUVIIEG-CQSZACIVSA-N 293.326 2.348 30 40 CEEB C=CCOC(=O)Cc1ccccc1C(=O)OCC=C 1695506 ZCUCNBRBNGDJAZ-UHFFFAOYSA-N 260.289 2.301 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 100184490 WDDAADQWTOOAQF-NQWMYEDTSA-N 290.322 2.116 30 40 CEEB Cc1ccccc1C(=O)[C@@H](C#N)C(=O)N1CCCCC1 103502438 YMNOFUNCPIVCMB-CQSZACIVSA-N 270.332 2.330 30 40 CEEB Cc1nnc(NC[C@H]2COc3ccccc3O2)c(C#N)c1C 24053224 WQQOQASQMREYPZ-LBPRGKRZSA-N 296.330 2.217 30 40 CEEB N#Cc1ccc(OCC(=O)OCc2ccccn2)cc1 10395451 DPWDKWCNODOHBA-UHFFFAOYSA-N 268.272 2.075 30 40 CEEB COC(=O)C1CCN(c2cccc(F)c2C#N)CC1 48372001 QCKDPRDCFZFMAY-UHFFFAOYSA-N 262.284 2.087 30 40 CEEB COc1ccc(C(=O)/C=C/[n+]2ccc(N(C)C)cc2)cc1 4276990 IPFAZAROLBAIMI-JLHYYAGUSA-N 283.351 2.402 30 40 CEEB C/N=C(/NC)NCc1cccc(C(=O)Nc2ccccc2)c1 65503481 RGGABUVAGNDSAS-UHFFFAOYSA-N 296.374 2.234 30 40 CEEB NC(=S)N/N=C1/CCCc2c1[nH]c1ccccc21 4579091 HFAWLOCHAZYFBF-WJDWOHSUSA-N 258.350 2.042 30 40 CEEB CC(C)c1nc2n(n1)C[C@@H](Nc1ncccc1C#N)CC2 69928580 ITFZCPMXPZHZSD-LBPRGKRZSA-N 282.351 2.095 30 40 CEEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc2ccccc2[nH]1 7301678 SBYUHMWNKWKASL-SNVBAGLBSA-N 272.304 2.015 30 40 CEEB C#CCOc1ccc(NC(=O)N[C@H](CCO)C(C)C)cc1 96434758 HWKJMJJWHOEUPE-OAHLLOKOSA-N 290.363 2.227 30 40 CEEB C[C@@H](c1ccccc1F)N1CCN(CCC#N)CC1 71897094 SZTDWTSCFJISHU-ZDUSSCGKSA-N 261.344 2.418 30 40 CEEB C=CCn1nc(C)c(Br)c1C(=O)OCC 72226908 UUMVIARHMYUZPZ-UHFFFAOYSA-N 273.130 2.317 30 40 CEEB CNC(=O)[C@H](Cc1ccccc1)Sc1cc(C#N)ccn1 181993000 LOWZUHHTFXRFMZ-AWEZNQCLSA-N 297.383 2.403 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@@H]1c1ccc(Cl)cc1 218514068 KNFSLFQFLQEERB-GRYCIOLGSA-N 269.753 2.380 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)c2ccco2)s1 83150591 GISLMNVXNZDBGM-UHFFFAOYSA-N 286.334 2.046 30 40 CEEB N#Cc1ccsc1C(=O)OCCOc1cccnc1 96442253 BTSRDSJWJWTDMY-UHFFFAOYSA-N 274.301 2.251 30 40 CEEB Cc1nc(CN(C)C(=O)[C@@H](C#N)CCc2ccccc2)no1 252479353 BDJTUUNBCJMPQE-CQSZACIVSA-N 298.346 2.109 30 40 CEEB COC(=O)/C(O)=C\C(=O)c1ccc(Br)cc1 100274437 PSXXEUZNWASFRO-UXBLZVDNSA-N 285.093 2.247 30 40 CEEB CCOC(=O)/C(CC(=O)c1c[nH]c2ccccc12)=N\O 5457200 WMNLHJPNLSKGJB-VBKFSLOCSA-N 274.276 2.134 30 40 CEEB O=C1CCCC2=C1[C@H](c1cccc(F)c1)NC(=S)N2 2601621 SFJHOXXVHQIZRC-ZDUSSCGKSA-N 276.336 2.352 30 40 CEEB COCCc1c(C)c(C#N)c2n(C)c3ccccc3n2c1=O 1636638 WTTMVWXCPHQNLC-UHFFFAOYSA-N 295.342 2.160 30 40 CEEB CN(C)C(=O)Cc1nc(-c2ccc(C#N)cc2)cs1 32911920 UFWFINYJTAIJBK-UHFFFAOYSA-N 271.345 2.312 30 40 CEEB CC(=O)C[C@@]1(O)C(=O)C(C(C)(C)C)=C[C@]2(C(C)(C)C)O[C@@H]12 104207705 JJCZKJBRIRQAIK-XKQJLSEDSA-N 294.391 2.436 30 40 CEEB CCc1nnsc1C(=O)OCc1ccc(C#N)cc1 7438670 JKSAQZBNPBEJAT-UHFFFAOYSA-N 273.317 2.329 30 40 CEEB C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCN(C)C3 19866396 GCBOMIAEDMPPPB-UHFFFAOYSA-N 293.417 2.294 30 40 CEEB Cc1ccc(CCC(=O)NC2(C#N)CCOCC2)c(C)c1 71908926 MLDMUBHYMHBGCU-UHFFFAOYSA-N 286.375 2.425 30 40 CEEB N#Cc1cccnc1NS(=O)(=O)c1ccc2c(c1)CCC2 97101403 RQADTSBVZMEWJG-UHFFFAOYSA-N 299.355 2.243 30 40 CEEB C#CC[C@@H](C)OC(=O)[C@@H]1CCCN(c2ccccn2)C1 95444295 MQFZXMJHZWJEBV-ZIAGYGMSSA-N 272.348 2.253 30 40 CEEB Cc1ccc2cccc(C(=O)N[C@@H](C#N)[C@H]3CCOC3)c2n1 95400508 BVRKUWJPDCPSIN-ZFWWWQNUSA-N 295.342 2.202 30 40 CEEB Cc1cc(N(C)C)ccc1CNc1nccnc1C#N 96406559 MZHGUVSEUPKRHN-UHFFFAOYSA-N 267.336 2.335 30 40 CEEB Cc1ccc(C)c(S(=O)(=O)N(CCC#N)CCC#N)c1 3156838 SGYIAQFHOAFMSH-UHFFFAOYSA-N 291.376 2.122 30 40 CEEB CCOC(=O)/C(=C\c1cn(C)c2ccccc12)[N+](=O)[O-] 5006204 IZODEPSQUDMHCN-MDWZMJQESA-N 274.276 2.359 30 40 CEEB C=CCNC(=O)[C@H]1[C@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21 100228490 CJBCAQJVFULGGD-BLBBIFAFSA-N 297.354 2.349 30 40 CEEB Cc1[nH]ncc1CCCNC(=O)Nc1ccc(C#N)cc1 27352111 OQWKWLYGHYRMOJ-UHFFFAOYSA-N 283.335 2.344 30 40 CEEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(O)cc2O)o1 27562322 SUGQLWYEYFHESA-FRKPEAEDSA-N 284.275 2.437 30 40 CEEB C[N+](C)(C)CCCCCCCCCCNC(=O)/C=N\O 20275766 TWFZJBWVRMIERN-UHFFFAOYSA-O 286.440 2.390 30 40 CEEB N#Cc1cccc(NC(=O)c2c[nH]c(=O)c(Cl)c2)c1 48231240 REWOOBBGPVBZTN-UHFFFAOYSA-N 273.679 2.152 30 40 CEEB CC(C)n1cnnc1SCC(=O)N[C@](C)(C#N)C(C)C 5417032 CAHZNCBKZIQSSD-CYBMUJFWSA-N 295.412 2.006 30 40 CEEB Cn1cc(CN2CCOC[C@H]2C#N)c(C2CCCCC2)n1 97108459 VSZLMULDVDWBQO-OAHLLOKOSA-N 288.395 2.192 30 40 CEEB Oc1nncc(N/N=C\c2ccc3c(c2)OCO3)c1Cl 31647704 ITNPJXMNSYQPNU-CPSFFCFKSA-N 292.682 2.010 30 40 CEEB C#CCNC(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 89261763 OWCBRUPCYHTNER-NEPJUHHUSA-N 278.149 2.302 30 40 CEEB C#CC(C)(C)OC[C@@H](O)C[N+](C)(C)Cc1ccccc1 226071981 AGAZOGVGORCSIB-INIZCTEOSA-N 276.400 2.052 30 40 CEEB N#CCCCN1CCCN(c2ccccc2C#N)CC1 51852172 IEQGGFTWSXJKSI-UHFFFAOYSA-N 268.364 2.374 30 40 CEEB Cc1csc(N2CCN(c3ncccc3C#N)C[C@@H]2C)n1 69848625 IWFBCAVDBFGESW-LBPRGKRZSA-N 299.403 2.433 30 40 CEEB CCCCC[C@@H]1C[C@@H](C/C(C)=N/NC(N)=S)C(=O)O1 12419702 PRQLSEQBFCHARA-SCVIVROUSA-N 285.413 2.098 30 40 CEEB C[C@H](O)CC#CCN1CCC[C@@H](c2cccnc2)C1 15276558 DBPAGPQKWSYXFH-GOEBONIOSA-N 258.365 2.035 30 40 CEEB C=CCNCc1cc(-c2ccccc2)cn2nnnc12 19016082 BHYURTGVMFSQCG-UHFFFAOYSA-N 265.320 2.067 30 40 CEEB COCCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1 201967416 CEOQXIDYUUXWOK-UHFFFAOYSA-N 292.184 2.401 30 40 CEEB CCN(CC)CC[C@@H](OS(=O)(=O)CC)C(F)(F)F 2557794 KTGOZEWSVFERIG-SECBINFHSA-N 291.335 2.016 30 40 CEEB Cc1cnccc1O[C@@H]1CCN(c2cccc(C#N)n2)C1 1889089388 ZDQQNNZZONHZRO-CQSZACIVSA-N 280.331 2.314 30 40 CEEB O=Cc1cc(C#Cc2cc(C=O)cc(C=O)c2)cc(C=O)c1 1848350142 QFMPAXGOJPFTGI-UHFFFAOYSA-N 290.274 2.336 30 40 CEEB C=CCOc1ccc(C(=O)N2CCO[C@@H](C)C2)cc1OC 40477928 BHSLZEASFYZCSA-LBPRGKRZSA-N 291.347 2.121 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(C)CCOCC1)C2 100718874 YVKUJXABNDTVLV-VBQJREDUSA-N 296.431 2.221 30 40 CEEB Cc1cc2cc(C#N)c(SCC(N)=O)nc2cc1C 412233 DOGDAKAHFHSRCO-UHFFFAOYSA-N 271.345 2.301 30 40 CEEB COc1ccc(/C=N\NC(=S)NCC(C)C)cc1 56697350 LDHBDTCZJCNWJN-DHDCSXOGSA-N 265.382 2.149 30 40 CEEB N#CCC[C@H](C#N)Cn1nc(-c2ccc(F)cc2)oc1=O 25241063 NGKWKENMLSQBJX-SNVBAGLBSA-N 286.266 2.086 30 40 CEEB [N-]=[N+]=Nc1ccc(C(=O)NCCc2nccs2)cn1 108519094 BQUIYSYXNYBMTJ-UHFFFAOYSA-N 274.309 2.452 30 40 CEEB C=CCO[C@H](C)C(=O)NCCn1c(C)nc2ccccc21 58390929 YEQKBIKGJNOWCT-GFCCVEGCSA-N 287.363 2.052 30 40 CEEB N#Cc1cccnc1N1CCCN(c2nccs2)CC1 49125701 JHDOIQJNVFEBPR-UHFFFAOYSA-N 285.376 2.126 30 40 CEEB Cc1ccc(/C(O)=N/S(=O)(=O)CC(C)C)s1 69930532 ORSLHBFCNXJGEG-UHFFFAOYSA-N 261.368 2.347 30 40 CEEB Cc1nn(C)c(C)c1NC(=O)c1cccc(C#N)c1 7734635 CQSQSYWPJAVHOG-UHFFFAOYSA-N 254.293 2.161 30 40 CEEB C#CCN(Cc1ccc(C)cc1)S(=O)(=O)[C@H](C#N)CC 95439631 XEWRILMIXBKJIX-HNNXBMFYSA-N 290.388 2.062 30 40 CEEB COC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217997672 KDKKBKRNWPPNDY-NEPJUHHUSA-N 285.752 2.042 30 40 CEEB CCOC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217998043 YKBYYKVGYXJXMP-OLZOCXBDSA-N 299.779 2.432 30 40 CEEB COC(=O)C[C@@H](NC(=O)CC#N)c1ccc(Cl)c(F)c1 195567597 XPGRQVDYKNVLEB-LLVKDONJSA-N 298.701 2.113 30 40 CEEB C=CCn1nc(OCc2ccccc2)c(C#N)c1N 225837148 GQJFXPMJKVSAPN-UHFFFAOYSA-N 254.293 2.102 30 40 CEEB C[C@H](Sc1cccc(C#N)c1)C(=O)NC[C@H]1CCCO1 96467353 DYAWKTBGHBKRTF-WCQYABFASA-N 290.388 2.334 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@]2(C(F)(F)F)O[C@@H]2C1 242495307 FZWFBQBKSNYPLY-XCBNKYQSSA-N 267.247 2.327 30 40 CEEB CS(=O)(=O)/N=C(O)/C=C/c1ccc(OC(F)F)cc1 48479287 QCBDBFROQGBSIM-QPJJXVBHSA-N 291.275 2.217 30 40 CEEB N#C[C@@H](C(=O)/C=C/c1ccccc1)C(=O)N1CCCCC1 103502411 KAAYBUMBKYUPPX-FEAKQIBJSA-N 282.343 2.421 30 40 CEEB CC1(C)OB(c2ccc(F)c(C#N)c2F)OC1(C)C 204587671 VUHULEIUEVRXAN-UHFFFAOYSA-N 265.068 2.136 30 40 CEEB Cc1cnn(C2CN(Cc3ccc(C#N)cc3F)C2)c1 70008586 VWFZXWWBPHYIKK-UHFFFAOYSA-N 270.311 2.259 30 40 CEEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N(CC#N)CC#N)C2 1448530 OHUFDLTVGSYETC-IUODEOHRSA-N 257.337 2.245 30 40 CEEB CCCCN(CC#CCOC[C@H](C)O)CCCC 3040297 SIRYGRBTKSKBMK-HNNXBMFYSA-N 255.402 2.289 30 40 CEEB C=CCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccccc1 4983867 COYJELIPEQULIU-QINSGFPZSA-N 295.342 2.088 30 40 CEEB NC(N)=N/C(N)=N\c1cc2ccccc2c2ccccc12 6583961 FTPZXGWEJWEUOK-UHFFFAOYSA-N 277.331 2.213 30 40 CEEB Ic1cccc(/C=N/c2nnc[nH]2)c1 6863067 NSJDRNIBPHDWNI-VZUCSPMQSA-N 298.087 2.160 30 40 CEEB Oc1ccc(/C=N/N=C(/S)NCc2ccco2)cc1 8681046 DJLOCHKJQGXJOL-OVCLIPMQSA-N 275.333 2.395 30 40 CEEB COc1ccc(NC(=O)[C@@H](C#N)Cc2cccnc2)cc1 419750 LKHRXHCJDIHCDR-CYBMUJFWSA-N 281.315 2.411 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1 510101 JBTGQVJWHLONPW-IZZDOVSWSA-N 263.282 2.040 30 40 CEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 4218495 YGDTUUXGELOIDG-SSDOTTSWSA-N 261.668 2.063 30 40 CEEB in-vitro C[C@@H](Sc1nccn1C)C(=O)NC1(C#N)CCCCC1 6370042 IZENQAZQGVUOSX-LLVKDONJSA-N 292.408 2.243 30 40 CEEB CCC[C@H](C#N)NC(=O)c1ccn(-c2ccc(OC)cc2)n1 65592262 ZEEQWKYHJLIMPQ-GFCCVEGCSA-N 298.346 2.303 30 40 CEEB N/C(=N\OC(=O)c1ccco1)c1ccccc1Cl 6473506 KXAXMDURTOZLKX-UHFFFAOYSA-N 264.668 2.410 30 40 CEEB COc1cccc(-c2nc(Cn3cnc(C#N)n3)cs2)c1 14143742 PARJVPSZBORRSJ-UHFFFAOYSA-N 297.343 2.330 30 40 CEEB C=CCn1nnc(NCc2ccc(Br)cc2)n1 15356953 BUGULZDJWCNYHU-UHFFFAOYSA-N 294.156 2.234 30 40 CEEB C=C(C)CN(C)c1c(C(=O)OCC)cnc2c1cnn2C 97379755 SXISDUPCPRDWLO-UHFFFAOYSA-N 288.351 2.157 30 40 CEEB COCCN(CCC#N)Cc1ccc(F)cc1C#N 72689122 VOPCVNPJJUBLMG-UHFFFAOYSA-N 261.300 2.059 30 40 CEEB CC(C)(C)[C@@H](C#N)NS(=O)(=O)c1cc(F)cc(F)c1 75110391 WBYQWHPDPGEKFK-LLVKDONJSA-N 288.319 2.181 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1[C@@H](C)CCC[C@H]1C 35074980 MOTGQRKAMWOHKT-ZNMIVQPWSA-N 267.413 2.429 30 40 CEEB C=CCNC(=S)Nc1nc(C)c(C(=O)OCC)s1 36644125 HKJRZZMIBBNQMB-UHFFFAOYSA-N 285.394 2.101 30 40 CEEB CCO[C@@H]1C[C@](O)(CNCc2ccc(C#N)cc2)C1(C)C 188904875 VTEATYAKAIZQEQ-WBVHZDCISA-N 288.391 2.214 30 40 CEEB CCCCCCCCCC(=O)C[C@@H](O)S(=O)(=O)O 49872461 OTIFKYZNUYSJOU-LBPRGKRZSA-N 280.386 2.293 30 40 CEEB biogenic,in-vitro C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccnc1OC 620314823 RYCJCYAEDWGDIW-TXEJJXNPSA-N 258.321 2.413 30 40 CEEB N=C1NC(=N)C(F)(F)C(F)(F)C(F)(F)C1(F)F 627280112 GKKUNYKYDOYLQY-UHFFFAOYSA-N 269.095 2.085 30 40 CEEB N#CCCCCS(=O)(=O)Nc1cccnc1Cl 69896691 PIAUCSRDVXGTBF-UHFFFAOYSA-N 273.745 2.171 30 40 CEEB CC1=NNC[C@H]1[C@@H](c1ccccc1F)C(C#N)C#N 5416627 PWSPBQHZWVTYFW-TZMCWYRMSA-N 256.284 2.168 30 40 CEEB Cc1ccc(S(=O)(=O)OCCn2nc(C)cc2C)cc1 39233025 OTMCUVMOTJXGIY-UHFFFAOYSA-N 294.376 2.214 30 40 CEEB C[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@H](C)O1 40526283 ADPPJPHITVUCKA-QWRGUYRKSA-N 259.309 2.199 30 40 CEEB c1ccc2c(c1)OC[C@@H](c1nnc(SC[C@@H]3CO3)o1)O2 344085 MKWPTZCBSQEZGU-KWQFWETISA-N 292.316 2.073 30 40 CEEB CN(C)OC(=O)c1ccc(-c2cn3ccccc3[n+]2C)cc1 387491 QWBQOEXEKWYMBA-UHFFFAOYSA-N 296.350 2.064 30 40 CEEB N#Cc1cc(N2CCC[C@@H]2CO)nc2ccccc12 68771472 UEAGHMOXBBHJDH-GFCCVEGCSA-N 253.305 2.068 30 40 CEEB N#Cc1ccc(COC(=O)c2ccccc2NCCO)cc1 20860458 VDTJYZFVAVEHSA-UHFFFAOYSA-N 296.326 2.319 30 40 CEEB Cc1ccc(C)n1-c1c(C(=O)N(C)C[C@H](C)C#N)cnn1C 58343859 NEAWKXDUPWMIQG-LLVKDONJSA-N 299.378 2.059 30 40 CEEB N#C[C@]1(NC(=O)CCc2cc(F)ccc2F)CCSC1 58341098 UBBXCVVKRJAYEG-CQSZACIVSA-N 296.342 2.413 30 40 CEEB C[C@@H]1OC(=O)C2=C1N1CCc3ccccc3[C@@H]1C/C2=N\O 4023559 RYTBXZDOMJGGJL-YBBDXISPSA-N 284.315 2.019 30 40 CEEB biogenic C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1 4017138 USCNOYPGDJEXDR-CYBMUJFWSA-N 272.304 2.044 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccccc1F 5859878 SHEPBYYLQBWKCL-CQSZACIVSA-N 264.300 2.259 30 40 CEEB CC(C)n1ncc2c1NC(=O)[C@H](C#N)C21CCCC1 9428914 DRIZXDDKXVHITE-JTQLQIEISA-N 258.325 2.368 30 40 CEEB COc1ccccc1-c1nnc(SCCC#N)n1C 9503424 IGMGGDMZFOGBDB-UHFFFAOYSA-N 274.349 2.496 30 40 CEEB N#Cc1c(F)cccc1NCCCCN1CCC[C@H]1CO 71893770 ILRWLLCZGGDJDA-ZDUSSCGKSA-N 291.370 2.346 30 40 CEEB Cc1ccc(CNC(=O)c2ccc(C#N)cn2)c(N(C)C)c1 84793281 YJOXSNQGRVRFMI-UHFFFAOYSA-N 294.358 2.258 30 40 CEEB CC(C)(C)[C@@H](C#N)NS(=O)(=O)CC1CCCC1 89621368 XLZWVQNKEOLQPS-LLVKDONJSA-N 258.387 2.034 30 40 CEEB Cc1ccc(C)c(NC(=O)C(=O)N(CCC#N)CC2CC2)c1 132796537 FKANBDFJMBCHKV-UHFFFAOYSA-N 299.374 2.394 30 40 CEEB N#CCCCS(=O)(=O)Cc1cc(-c2ccco2)on1 190914383 SVFRJSLLYKFUHZ-UHFFFAOYSA-N 280.305 2.153 30 40 CEEB C[C@H](/N=C(/O)N1[C@H]2CC[C@H]1CC(O)C2)c1cccnc1 329496670 XHKIEPYSUZGVLV-DRZSPHRISA-N 275.352 2.044 30 40 CEEB C=C[C@@H](C)NS(=O)(=O)c1c(F)cccc1Cl 133043257 ITOZUODJXHHTNS-SSDOTTSWSA-N 263.721 2.332 30 40 CEEB COC(=O)C[C@H](NC(=O)CC#N)c1ccc(Cl)c(F)c1 195567598 XPGRQVDYKNVLEB-NSHDSACASA-N 298.701 2.113 30 40 CEEB N#Cc1ccnc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 195578599 RRLLPDJHKGMLJP-UHFFFAOYSA-N 295.270 2.032 30 40 CEEB CC(C)CNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1 5452703 ZGXFNWBSZUTJSY-RIYZIHGNSA-N 280.353 2.049 30 40 CEEB CN1C(=O)C[C@H](C(=O)O)S/C1=N\c1ccc(Cl)cc1 4535462 YVBHERMNHADQEU-USPJWIJHSA-N 298.751 2.376 30 40 CEEB N#Cc1c(-c2ccco2)nn(-c2ccc([N+](=O)[O-])cc2)c1N 1104903 QBMVMCQPHGKTLJ-UHFFFAOYSA-N 295.258 2.494 30 40 CEEB CN(C=C1C(=O)CCCC1=O)OC(=O)Nc1ccccc1 1393243 VJRJQJAJSJVCHX-UHFFFAOYSA-N 288.303 2.288 30 40 CEEB Oc1ccc2ccccc2c1/C=N/N1CCOCC1 3157371 XFRQZEWLEHBGFE-LFIBNONCSA-N 256.305 2.212 30 40 CEEB C[C@H]1CCCCN1CC(=O)Nc1sccc1C#N 3349916 FCZPEPXMDNQPQQ-JTQLQIEISA-N 263.366 2.433 30 40 CEEB C=CCNC(=O)c1nn(-c2ccccc2)c2c1CCC2 12767366 OWASXEDSABJESM-UHFFFAOYSA-N 267.332 2.277 30 40 CEEB Cc1ccsc1/C=N\Nc1cn[nH]c(=O)c1Cl 5009457 JCNJPGWVPZKTDO-ACAGNQJTSA-N 268.729 2.239 30 40 CEEB N#CCCn1ncc2c(NCCc3ccsc3)ncnc21 65520266 KFCXEYFKBGPOBF-UHFFFAOYSA-N 298.375 2.456 30 40 CEEB N#Cc1ccsc1NC(=O)CCNC(=O)c1ccccc1 14626462 RXJJPIGVDMPUNS-UHFFFAOYSA-N 299.355 2.378 30 40 CEEB COc1ccccc1NS(=O)(=O)c1cccc(C#N)c1 7053004 YKNRSKHSQRCEOV-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB CN(c1nccnc1C#N)[C@H]1CCc2ccccc2C1 71907729 JULPBSMALQYTFH-AWEZNQCLSA-N 264.332 2.342 30 40 CEEB COCCN/C(=N/[C@H](C)c1ccc(C)o1)NCCSC 95962615 UEDJLPGTGWBUCD-GFCCVEGCSA-N 299.440 2.194 30 40 CEEB CC(C)(C)c1ccc(CO/N=C(/N)CCO)cc1 95945047 WDZRWTPTJQUEMN-UHFFFAOYSA-N 250.342 2.155 30 40 CEEB COC(=O)[C@H](N[C@@H](C)CSC)c1cccc(C#N)c1 83031823 HSCUXJDAKJNFNF-GXFFZTMASA-N 278.377 2.113 30 40 CEEB Cc1ccc(N2CCC[C@H](NC(=O)C(C)(C)C#N)C2=O)cc1 96425888 JADPFQZETFQXGK-AWEZNQCLSA-N 299.374 2.156 30 40 CEEB COC(=O)[C@H](NCC#N)c1ccc(Cl)cc1Cl 96502186 HKTMFWRJBIXSNQ-SNVBAGLBSA-N 273.119 2.321 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2CC1CC1 253378025 YZNOWRGIXREDML-KKUMJFAQSA-N 251.370 2.078 30 40 CEEB CC(=O)[C@H]1O[C@H]1P(=O)(OC(C)C)OC(C)C 196325254 XNSASXFQYQSLRP-ZJUUUORDSA-N 250.231 2.343 30 40 CEEB O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccccc1 1645411 NRDSBBVQVGMRRD-SFQUDFHCSA-N 278.315 2.044 30 40 CEEB C[C@H](NCc1cccc(C#N)c1)C(=O)N1CCCCC1 37749370 IFVQXUUQPAELSF-ZDUSSCGKSA-N 271.364 2.049 30 40 CEEB CC(=O)NCC1CCN(c2c(F)cc(C#N)cc2F)CC1 58289753 NJOBDFXRFXLABC-UHFFFAOYSA-N 293.317 2.189 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(F)cc1 36394982 YCFRPRHIDDFWAW-AWEZNQCLSA-N 263.316 2.292 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCC[C@@H](C)C1 58889274 GVTPPSNDJLACEQ-UMVBOHGHSA-N 265.401 2.161 30 40 CEEB C=CCOC(=O)C[C@H]1Sc2ccccc2NC1=O 8341563 XDSWZTIGWCOZEU-LLVKDONJSA-N 263.318 2.219 30 40 CEEB O=C1/C(=N\O)c2ccccc2N1CCOc1ccccc1 39853883 UYRJZEPEJHYQBO-ICFOKQHNSA-N 282.299 2.291 30 40 CEEB CCN(CC)/C(N)=N/Cc1cc(Cl)c2c(c1)OCCO2 97212309 VMMWIANIELVVEG-UHFFFAOYSA-N 297.786 2.268 30 40 CEEB C#CCNC(=O)N1CCC(CCN2CCCC[C@@H]2C)CC1 95418354 LIZOUKVLCCSRMG-HNNXBMFYSA-N 291.439 2.306 30 40 CEEB COc1ccc(C#N)cc1CN1[C@H](C)CCC[C@@H]1CO 95999293 PEHRUOQLLSPVOD-IUODEOHRSA-N 274.364 2.302 30 40 CEEB N#Cc1cc(N)ccc1NCc1ccc2c(c1)OCO2 20135018 XNIWWNJKTZELOE-UHFFFAOYSA-N 267.288 2.481 30 40 CEEB CSc1nc2ccc(Cl)cn2c(=N)c1C#N 96137220 SSJJPRYLWARNKP-UHFFFAOYSA-N 250.714 2.061 30 40 CEEB Cc1c(/N=N/c2cccc(C(=O)O)c2)c(O)[nH]c(=O)c1C#N 98086038 HOSXVZRIEDXKBM-ISLYRVAYSA-N 298.258 2.374 30 40 CEEB C=C(C)CN1CCN(Cc2ccc(OC)cc2)CC1 39992543 UTWZFPNAVQONRS-UHFFFAOYSA-N 260.381 2.389 30 40 CEEB Cc1nnc(N/N=C/c2ccc(Cl)cc2Cl)n1N 3909447 OWWSLNAZZTZHRT-LHHJGKSTSA-N 285.138 2.053 30 40 CEEB N#Cc1ccccc1NC(=O)C(=O)NC1CCCCCC1 4583638 PFAOWCPGBLGWSC-UHFFFAOYSA-N 285.347 2.336 30 40 CEEB N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccco3)C2)c1 575614103 WRXMQXGYTKRKAV-ZDUSSCGKSA-N 297.314 2.230 30 40 CEEB CCCSC(=N)N/N=C\c1ccc([N+](=O)[O-])o1 8616241 JLLVIHBUJDLRSN-WDZFZDKYSA-N 256.287 2.189 30 40 CEEB C#Cc1cccc(NCc2cc(=O)n3ccccc3n2)c1 25624395 UKAHZDQTGRWENI-UHFFFAOYSA-N 275.311 2.288 30 40 CEEB CCc1nc(NC[C@H](C)O)c(C#N)c2c1CCCC2 20590054 JJEOOTHVVSRBHS-JTQLQIEISA-N 259.353 2.187 30 40 CEEB N#Cc1cccc(NC(=O)NCC2(O)CCCCC2)c1 58193416 WBIGILNANMBXOC-UHFFFAOYSA-N 273.336 2.375 30 40 CEEB C=C(Cl)COC(=O)c1cc(NC(C)=O)ccc1O 64118624 CRTULWZGTKGKPF-UHFFFAOYSA-N 269.684 2.260 30 40 CEEB O=C1/C(=N\O)c2ccccc2N1Cc1ccccc1 17992131 NSEXFNGRZNFTIL-PEZBUJJGSA-N 252.273 2.412 30 40 CEEB N#CCS(=O)(=O)N1CCC(CCc2ccccc2)CC1 65575230 OGEIEGZPAHMYCV-UHFFFAOYSA-N 292.404 2.185 30 40 CEEB COc1cccc(OS(=O)(=O)c2ccccc2C#N)c1 16093825 NIUDYRGUDRSDCF-UHFFFAOYSA-N 289.312 2.335 30 40 CEEB CCCN1CCCN(c2nc3ccccn3c2C#N)CC1 97082491 VVJKYJHIAXWLIP-UHFFFAOYSA-N 283.379 2.128 30 40 CEEB Cc1cccc(CC2CN(c3nccnc3C#N)C2)c1 95412171 SJZYSMJBRFXJBG-UHFFFAOYSA-N 264.332 2.336 30 40 CEEB CCN(CC#N)S(=O)(=O)c1c(F)cccc1Cl 95944588 JZHYRRVKJOSOPL-UHFFFAOYSA-N 276.720 2.013 30 40 CEEB C=CCN(CC=C)C(=O)c1cc(C)nc(N2CCCC2)n1 72241145 VSSPANKDMGEFHM-UHFFFAOYSA-N 286.379 2.199 30 40 CEEB C=CCO[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@H]12 96042353 CUZZCXFFGDTFFI-OAGGEKHMSA-N 274.364 2.016 30 40 CEEB CN(C)c1ncccc1CNc1cc(C#N)ccn1 330032650 QHHHHLHSIZXDFZ-UHFFFAOYSA-N 253.309 2.026 30 40 CEEB CCCCCCCNC(=O)CCC(=O)NC[C@@H]1CCCO1 98045203 LVTHSMRNLLPINL-AWEZNQCLSA-N 298.427 2.148 30 40 CEEB CC[C@@H](C#N)NC(=O)c1nc(SC)n2ccccc12 69558492 IUUQZSJLRWMJHL-VIFPVBQESA-N 274.349 2.088 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 101357122 CRHXIZRVMKNXJI-KBUPBQIOSA-N 290.322 2.260 30 40 CEEB C=CCNCc1cc2cc(OCC)ccc2[nH]c1=O 4130506 VBUYHXFSMAHVMZ-UHFFFAOYSA-N 258.321 2.202 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1c(C)[nH]c2ccccc12 104302573 LUZQDNOLINAXCR-GHXNOFRVSA-N 259.261 2.274 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2c(C)[nH]c3ccccc23)n1 12562377 ZCNMDWHWQNWMIW-LZYBPNLTSA-N 281.319 2.314 30 40 CEEB C/C(=N\N1CCN(C)CC1)c1cc2ccccc2o1 10303386 PUGCAXCCWVZAEU-FOWTUZBSSA-N 257.337 2.404 30 40 CEEB Cc1nc(C/N=C(\N)N2CCCCCC2)c(C)s1 97022154 RYFYWXNMECESKB-UHFFFAOYSA-N 266.414 2.451 30 40 CEEB C=CCN(C)[C@@H](C(=O)OC)c1cc(F)c(F)c(F)c1 89340306 WMUYQFNXSPESJF-GFCCVEGCSA-N 273.254 2.436 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1ccc(Cl)cc1 218623357 PHPAYVGZWZZPRF-GRYCIOLGSA-N 272.753 2.056 30 40 CEEB C=CCN1CCC[C@]12CCCN(C(=O)c1ccc[nH]1)C2 96214694 YCSRFCGZTQPQNO-INIZCTEOSA-N 273.380 2.271 30 40 CEEB CCOc1ccc(Cl)cc1/C=N/n1cnnc1 5953709 TWSWPCAVBQEGFI-GIDUJCDVSA-N 250.689 2.212 30 40 CEEB Cc1cc(C)nc(/N=C(\N)NCc2ccccc2Cl)n1 20353389 IRBUMFDKPRFBHR-UHFFFAOYSA-N 289.770 2.483 30 40 CEEB CC(=O)OC1=C(Cl)C(=O)c2ccccc2C1=O 1710910 DKDAVCDABKEAHW-UHFFFAOYSA-N 250.637 2.079 30 40 CEEB CCc1nc(NCCO)c(C#N)c2c1CSC(C)(C)C2 20841444 TZPIEFYTELBXRJ-UHFFFAOYSA-N 291.420 2.488 30 40 CEEB N#Cc1nc(/C=C/c2cccs2)oc1N1CCNCC1 21799827 LGBLVPKXVBNSFY-ONEGZZNKSA-N 286.360 2.188 30 40 CEEB Cc1nc(C)c(C(=O)/C=C2\Nc3ccccc3OC2=O)o1 100587679 IWLDAVWSYYAJKM-XFFZJAGNSA-N 284.271 2.389 30 40 CEEB Cc1cc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)n(C)n1 43432620 QTCPVNYVUNQQMH-NSHDSACASA-N 283.335 2.483 30 40 CEEB N#Cc1ccc(NC[C@@H](O)c2cccc(F)c2)nc1 58246525 QMZMTZMDPGTQMG-CYBMUJFWSA-N 257.268 2.238 30 40 CEEB N#Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1N 4053622 WKZFHIVAXRJZRH-UHFFFAOYSA-N 261.266 2.249 30 40 CEEB O=C1C[C@H](c2ccccc2)N1/N=C/c1ccc(O)c(O)c1 71279345 HQRLKCZKFQAMHI-VGSSETLESA-N 282.299 2.405 30 40 CEEB N#Cc1ccccc1Cn1nc(-c2cccs2)oc1=O 8945670 XKILZAQDEQSGJN-UHFFFAOYSA-N 283.312 2.485 30 40 CEEB C#C[C@H](C)OC(=O)c1cncnc1-c1ccccc1 96013433 PHIYLHGUDRECQI-NSHDSACASA-N 252.273 2.322 30 40 CEEB C#CCN(CC(=O)Nc1ccccc1)Cc1cccc(C)n1 76144202 OUKJLBXIABXSEH-UHFFFAOYSA-N 293.370 2.464 30 40 CEEB C=CCNC(=O)CNC(=O)Nc1c(C)cccc1Cl 97161914 RWDLJEONYRJUGA-UHFFFAOYSA-N 281.743 2.072 30 40 CEEB C=CCn1c(SCN2CCCCC2=O)nnc1C1CC1 95460206 MGSWSLAIZAYCRH-UHFFFAOYSA-N 292.408 2.404 30 40 CEEB C=CCN1CCC(NC(=O)N2CCS[C@@H](C)[C@@H]2C)CC1 98010568 NJJHEWFGYDWXMU-STQMWFEESA-N 297.468 2.172 30 40 CEEB C=C(C)C(=O)NC(=S)Nc1ccc(C(=O)OCC)cc1 35324103 NHJJKAXTXXFTCC-UHFFFAOYSA-N 292.360 2.252 30 40 CEEB Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2n[nH]cc12 675081968 PFMNVEHZQWJBSI-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB C[C@@H](NCCOc1cccc(C#N)c1)[C@@H](C)n1cccn1 70018313 IFISYMILGASBKX-ZIAGYGMSSA-N 284.363 2.373 30 40 CEEB CC[C@H](C)C(=O)[C@H](C#N)C(=O)NCCc1ccccc1 102810499 YNLDKCMSLIUWQU-JSGCOSHPSA-N 272.348 2.100 30 40 CEEB O=[N+]([O-])/C(C(c1ccccc1)c1ccccc1)=[N+](\[O-])O 59547097 BLLTYDVBALWJFQ-UHFFFAOYSA-N 272.260 2.393 30 40 CEEB C=C(C)CN(CC)C(=O)c1ccc(S(C)(=O)=O)cc1 55206479 WNCKZYWAZPTEKS-UHFFFAOYSA-N 281.377 2.128 30 40 CEEB COc1ccc(O[C@H](C)c2ccc(C#N)c(=O)[nH]2)cc1 4002694 ZEQMPMDPZRPOEP-SNVBAGLBSA-N 270.288 2.395 30 40 CEEB NC(=O)COc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1 409223737 IOBIBHVEVJVLKQ-RQZCQDPDSA-N 299.286 2.210 30 40 CEEB N#Cc1ccc(NC(=O)CCOCC(F)(F)F)cc1 19847215 RWWFMNUMEQXAJE-UHFFFAOYSA-N 272.226 2.466 30 40 CEEB Cc1nn(C)c(C)c1OCCOc1ccccc1C#N 97082544 IQPGNZNWVYWJBY-UHFFFAOYSA-N 271.320 2.366 30 40 CEEB COC[C@@](C)(C#N)NC(=O)c1cccc(F)c1Cl 95429857 LOFPFQXGTHNLJQ-GFCCVEGCSA-N 270.691 2.138 30 40 CEEB C#CCOCCC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 89261827 GQGOPGZUVKVNMC-LLVKDONJSA-N 296.248 2.317 30 40 CEEB CNC(=S)N/N=C/c1ccc(OCC(C)C)cc1 33690369 XCXCEJFKPXLMIO-OVCLIPMQSA-N 265.382 2.149 30 40 CEEB CCOS(=O)(=O)c1cccc(Br)c1 84847652 KVPGXLXCDWOMIC-UHFFFAOYSA-N 265.128 2.174 30 40 CEEB CC[C@@H](C)CC(=O)NS(=O)(=O)c1cc(C#N)ccc1C 195580195 MLQBTNCEBFWQHZ-SNVBAGLBSA-N 294.376 2.108 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccsc1 96056513 PLROVLMKVNGIKS-ZIAGYGMSSA-N 276.405 2.499 30 40 CEEB C=CCOC[C@@H]1c2c(ncn2C)CCN1Cc1ccccn1 96260288 MEMKHXMDRXVNBJ-MRXNPFEDSA-N 298.390 2.117 30 40 CEEB COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1[N+](=O)[O-] 5547797 MJBPHVHVIYCDKJ-WUXMJOGZSA-N 293.308 2.048 30 40 CEEB N#C[C@H](C(=O)c1ccccc1)c1nnc2n1CCCCC2 35426723 ARROFUOLXIKLSU-CYBMUJFWSA-N 280.331 2.495 30 40 CEEB CCCOc1ccccc1C(=O)/C=C(\O)C(=O)OC 100965451 SHVAQTGFVRUIIN-XFXZXTDPSA-N 264.277 2.273 30 40 CEEB COC(=O)c1ccccc1NC1=C(C(C)=O)C(=O)CC1 1263557 FIAWWEFQMRVVLD-UHFFFAOYSA-N 273.288 2.091 30 40 CEEB C=CCN1CCC(NC(=O)CCc2ccccc2)CC1 47894177 JQDVNANEFXJAOT-UHFFFAOYSA-N 272.392 2.386 30 40 CEEB C=CCN1C(=O)N[C@H](c2ccccc2)C(C(=O)OC)=C1C 10028815 JWCDFOAZLIMVQD-CQSZACIVSA-N 286.331 2.386 30 40 CEEB Cc1cc(C)n(C[C@@H](C)CNC(=O)c2cccc(C#N)c2)n1 48325939 HNCYHTOJGQSSTJ-LBPRGKRZSA-N 296.374 2.438 30 40 CEEB CC/C(C)=N/Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1 46099900 NAQYSOFXJGHEGD-XNTDXEJSSA-N 298.412 2.356 30 40 CEEB Cc1nn(C)cc1/C=N/c1sccc1C(=O)NC1CC1 6527225 TXZNIPZUFUHVHV-VIZOYTHASA-N 288.376 2.433 30 40 CEEB Cc1ccc(F)cc1NCC(=O)NC1(C#N)CCCC1 15292292 PQZRNCCNLLHUNY-UHFFFAOYSA-N 275.327 2.499 30 40 CEEB CC(=O)SCC(=O)[C@@H](C#N)c1nc2ccccc2o1 9452464 WDYHZUGNZVKLPM-SECBINFHSA-N 274.301 2.284 30 40 CEEB C[C@H](C#N)CNS(=O)(=O)Cc1ccc(F)c(Cl)c1 84640055 RQIUITYVUJWXQT-MRVPVSSYSA-N 290.747 2.058 30 40 CEEB N#CC1(NC(=O)COC2CCCCC2)CCSCC1 95440086 VTTOTILOSHEUMV-UHFFFAOYSA-N 282.409 2.241 30 40 CEEB FC(F)(Br)C(F)(F)CCOC[C@@H]1CO1 98210595 DWJKMUYUBSLOCJ-RXMQYKEDSA-N 281.043 2.415 30 40 CEEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3ccccn3)C2)C1 96048215 HAZNXIXBXLIDEU-IRXDYDNUSA-N 288.391 2.408 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N[C@@H](CC(C)C)c1ccccn1 95439814 KDYQPFIZAVMJPW-OCCSQVGLSA-N 295.408 2.390 30 40 CEEB FC(F)(F)[C@@H](OC[C@@H]1CO1)c1ccc2c(c1)OCO2 95096001 UVESMLVXHZUOJH-KWQFWETISA-N 276.210 2.434 30 40 CEEB N#Cc1cc(C(F)(F)F)ccc1N1CCOCC1 12370574 YHQPZJVNJDVPDB-UHFFFAOYSA-N 256.227 2.414 30 40 CEEB CCc1nnc(S)n1/N=C/c1cccc(OC)c1OC 5410311 DDJPWQJMBALEBT-RIYZIHGNSA-N 292.364 2.029 30 40 CEEB C=CCN(CC=C)C(=O)c1cc2ccccc2c(=O)[nH]1 29519369 WFKVAMCZKIUEMZ-UHFFFAOYSA-N 268.316 2.342 30 40 CEEB CCN(C[C@H]1CCOC1)C(=O)Nc1ccc(C#N)cc1 32934695 ZPSNZVXDIBPOLN-CYBMUJFWSA-N 273.336 2.449 30 40 CEEB C=CCn1nnc2sc3c(c2c1=O)CC[C@H](C)C3 148730 YKYAWNUGWOLSGV-QMMMGPOBSA-N 261.350 2.164 30 40 CEEB C[C@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 40526281 ADPPJPHITVUCKA-PHIMTYICSA-N 259.309 2.199 30 40 CEEB COc1ccc(CCNc2ocnc2C#N)cc1OC 27061993 KNNMTDIDIUSYKA-UHFFFAOYSA-N 273.292 2.218 30 40 CEEB CCOc1ccc(C#N)cc1NCc1noc(C)n1 86203495 QOPZLMBONNJDDS-UHFFFAOYSA-N 258.281 2.261 30 40 CEEB Cc1cc(C)nc([C@H](C#N)C(=O)Nc2ccccc2)n1 89599272 DEOCCSRFNJEPQK-ZDUSSCGKSA-N 266.304 2.339 30 40 CEEB COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2CCC3)cc1 34934759 NSSUBYQLBXQXDA-UHFFFAOYSA-N 293.326 2.478 30 40 CEEB C[C@@H](Cn1cccn1)OC(=O)c1sccc1C#N 83797622 JARIOWCDUHKXII-VIFPVBQESA-N 261.306 2.062 30 40 CEEB C#Cc1cccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c1 83812724 YIYZDDSOENQIRM-MRXNPFEDSA-N 291.306 2.388 30 40 CEEB C[C@H]1CCC[C@@](C#N)(NS(=O)(=O)CCC2CC2)C1 97098389 VZJAJFZMAICQGL-WCQYABFASA-N 270.398 2.178 30 40 CEEB Cc1cc(Cl)ccc1CN1CCOC[C@@H]1C#N 185514138 LHCJODLRNNQWHB-ZDUSSCGKSA-N 250.729 2.373 30 40 CEEB CCn1nnnc1/N=C(\O)c1cccc2ccccc12 514914 WZTVNNWRKZHHQB-UHFFFAOYSA-N 267.292 2.483 30 40 CEEB C=CCC(C(=O)OCC)(C(=O)OCC)[C@H](C)OCC 2045214 OJIKMKUZHITISE-NSHDSACASA-N 272.341 2.100 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 1166611 NAEFOJAFSYLNSU-GHXNOFRVSA-N 287.296 2.085 30 40 CEEB C[C@@H](C#N)OC(=O)Cc1csc(-c2ccco2)n1 27615718 SLNGLRZENGLEAT-QMMMGPOBSA-N 262.290 2.401 30 40 CEEB CCc1nccn1CC1CN(C(=O)c2ccc(C#N)cc2)C1 1849130983 KNCVDBKMELTAGL-UHFFFAOYSA-N 294.358 2.089 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1)n1ncnc1N2 65666 WRFREMMSFNZKJM-CQSZACIVSA-N 266.304 2.300 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl 2634861 FZVDJQJDLWSSLI-UHFFFAOYSA-N 278.695 2.103 30 40 CEEB CCOc1ncccc1CNc1nnc(C)c(C)c1C#N 32779287 WWZVHVNCIBAWAY-UHFFFAOYSA-N 283.335 2.371 30 40 CEEB CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(C#N)cc1 8699159 LHQRGJCTILOATO-LLVKDONJSA-N 276.292 2.209 30 40 CEEB Cc1c(C(=O)/C=C/c2cnn(C)c2)nnn1-c1ccccc1 58192934 YDYBHYOGSWENJK-CMDGGOBGSA-N 293.330 2.205 30 40 CEEB CCN1C[C@@H](CN(C)CCC#N)Oc2ccccc21 58283231 ORQMDVYHFYLLRR-CYBMUJFWSA-N 259.353 2.119 30 40 CEEB CCO[C@@H]1Oc2ccc(S(=O)(=O)OC)cc2C1(C)C 5247603 QUCKRYRNFWGLCX-GFCCVEGCSA-N 286.349 2.054 30 40 CEEB CC(C)(C)NC[C@H](O)Cn1cc(/C=N\O)c2ccccc21 5520985 GERSSVKYLBZKLW-WUQDTEKSSA-N 289.379 2.198 30 40 CEEB CC(=O)c1ccc(OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 5654250 ZUHFOAZYIRUUFQ-INIZCTEOSA-N 288.347 2.322 30 40 CEEB O=c1[nH]c2ccc(NCC#Cc3ccccc3)cc2[nH]1 4973798 QQQOVPRFZPONAD-UHFFFAOYSA-N 263.300 2.320 30 40 CEEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2ccn3cncc3c2)n1 95987665 OVLRGDHRFYQIHZ-AWEZNQCLSA-N 291.314 2.231 30 40 CEEB Cn1ccnc1[C@@H]1CCN(/C(O)=N/[C@@H]2CC=CCC2)C1 328868348 OSUMLFVLOXKVEH-CHWSQXEVSA-N 274.368 2.232 30 40 CEEB C=CCN1CCC2(CCN(Cc3ccccn3)CC2)C1=O 96046819 QLFWBCCFIUPHTA-UHFFFAOYSA-N 285.391 2.082 30 40 CEEB N#Cc1ccc(-c2n[nH]c3c2[C@@H]2CC[C@H](C3)N2)cc1 96510291 OFTCZGVUCMAJCK-NEPJUHHUSA-N 250.305 2.298 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1ccc(C)cc1[N+](=O)[O-] 100008651 VTYRGKOCSXKHPS-UVTDQMKNSA-N 285.687 2.431 30 40 CEEB in-vitro CC(C)CNC(=S)N/N=C\C=C/c1ccc([N+](=O)[O-])o1 17314152 AJULFXWZGVZMBT-RWKMYYCFSA-N 296.352 2.307 30 40 CEEB Cc1ccc(-c2noc(CCC(=O)OCC#N)n2)cc1 25844811 SMRJMXWJCQVNRQ-UHFFFAOYSA-N 271.276 2.044 30 40 CEEB N#Cc1ccc(N2CC[C@H](c3ccccn3)C2)nc1 798416347 ODPAKOHMJKQCHW-ZDUSSCGKSA-N 250.305 2.342 30 40 CEEB C=CCN[C@@H](C)c1nc(N)nc(Nc2ccccc2)n1 40477460 PLMPULXYVJDEBA-JTQLQIEISA-N 270.340 2.034 30 40 CEEB C/C(C[C@H](C)N(O)C(=O)Nc1cccc([N+](=O)[O-])c1)=N\O 101272455 KHSLKCUSGSNYIF-PFMRQGHBSA-N 296.283 2.447 30 40 CEEB C=CCNC(=O)[C@@H](C)OC(=O)c1ccccc1SC 21604109 APTTXDRTCKGMJK-SNVBAGLBSA-N 279.361 2.256 30 40 CEEB CN1C(=O)/C(=N/Nc2ccccc2[N+](=O)[O-])c2ccccc21 100260696 SZRYAIYNNPFNLD-SAPNQHFASA-N 296.286 2.387 30 40 CEEB C[C@H]1CCc2c(sc3ncn(CC#N)c(=O)c23)C1 949484 QHNBLKISIXXWQC-QMMMGPOBSA-N 259.334 2.106 30 40 CEEB O=C(NCC#Cc1ccccc1)[C@H]1COc2ccccc2C1 12873138 QRTDAIDOWQRKAU-QGZVFWFLSA-N 291.350 2.406 30 40 CEEB COC(=O)c1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 8486581 ZUOFGARWSWAZDW-UHFFFAOYSA-N 294.310 2.275 30 40 CEEB CC#C[C@@H](C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 4114473 ADTMAZCZGADXST-MRVPVSSYSA-N 278.220 2.072 30 40 CEEB N#Cc1cccc(CN2CCNC(=O)[C@@H]2c2cccs2)c1 72799161 HCBSLEKJGLSTRN-HNNXBMFYSA-N 297.383 2.293 30 40 CEEB N/C(=N\Cc1ccc(F)cc1)Nc1ncccc1[N+](=O)[O-] 225241095 MGIOSVZDANNWKT-UHFFFAOYSA-N 289.270 2.056 30 40 CEEB Cc1cccc2[nH]cc(CCN=C(N(C)C)N(C)C)c12 95948362 HGUGENDPJWPLGM-UHFFFAOYSA-N 272.396 2.498 30 40 CEEB C[C@@H]1CN(CCCCNc2cc(C#N)ccn2)C[C@@H](C)O1 283946398 YEODSSUMMFQDPJ-ZIAGYGMSSA-N 288.395 2.255 30 40 CEEB CCC[C@H](C#N)NC(=O)Cc1csc(CC)n1 69518448 NRUHMHZOAQFYPZ-SECBINFHSA-N 251.355 2.056 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1ccc(Cl)nc1 38105422 LOOFANIZFAJLLJ-SECBINFHSA-N 251.717 2.357 30 40 CEEB C=C(C)COc1ccccc1CN1CC[C@@H](CO)C1 13570142 DHVROPYUBUXQFV-CQSZACIVSA-N 261.365 2.456 30 40 CEEB C=CCCN1CCC[C@H](COc2ncc(C)cn2)C1 1775970825 DLGRZTUJPIANOF-AWEZNQCLSA-N 261.369 2.452 30 40 CEEB Cc1nnc(NC[C@@H](O)c2ccccc2F)c(C#N)c1C 40083183 VDLVBAOASZPINW-CQSZACIVSA-N 286.310 2.250 30 40 CEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2C#N)n(C)n1 40512290 XAWJZRDRMQDCFM-LLVKDONJSA-N 284.319 2.006 30 40 CEEB CN(C)C(=S)SCC(=O)Nc1ccc(C#N)cc1 3352850 BJYRTCRPUSFVEL-UHFFFAOYSA-N 279.390 2.076 30 40 CEEB O=C1C2=C(c3ccccc31)[N+](=O)[C@@H]1CCCC[C@H]1N2O 6196678 VKUWNBOWUIAAQV-VXGBXAGGSA-N 271.296 2.346 30 40 CEEB C[C@H]1CO[C@H](C)CN1Cc1cn2ccccc2c1C#N 105955032 SDDHYIRPLDZCSS-QWHCGFSZSA-N 269.348 2.420 30 40 CEEB CCCCN(CC#C[C@@H](C)OCCO)CCCC 2310804 PCXWEZNGAJWYBW-OAHLLOKOSA-N 255.402 2.289 30 40 CEEB C=CCn1nnnc1S[C@H](C#N)Cc1ccc(C)cc1 48873537 FQWAIBMZMZEAAQ-ZDUSSCGKSA-N 285.376 2.395 30 40 CEEB Cc1cc(CC(=O)N[C@@H](C#N)c2ccccc2F)no1 81342592 PPSVPQFXIPWAPP-ZDUSSCGKSA-N 273.267 2.046 30 40 CEEB C=C[C@H](C)NS(=O)(=O)c1ccc(OCC(F)F)cc1 96009961 IZXYIBIZVFWUDO-VIFPVBQESA-N 291.319 2.183 30 40 CEEB C=CCCC(=O)N(C)c1ccccc1S(C)(=O)=O 83869791 IZADAITUHNJTON-UHFFFAOYSA-N 267.350 2.019 30 40 CEEB C/N=C1/S/C(=C/c2cc(OC)ccc2OC)C(=O)N1C 408930323 VJNFEQFYZRDEBR-CCQVQAEASA-N 292.360 2.236 30 40 CEEB N#Cc1ccsc1C(=O)OCc1cncs1 97138904 MWBFIHLROGNBMP-UHFFFAOYSA-N 250.304 2.433 30 40 CEEB Cc1ccc(S(=O)(=O)OCC[C@H](O)C(F)(F)F)cc1 34221395 OJNYFPDUUFJQBL-JTQLQIEISA-N 298.282 2.014 30 40 CEEB O=C[C@@H]1C(=O)c2ccccc2N(c2ccccc2)C1=O 38167387 ZUDGSMZAMKOJHL-CYBMUJFWSA-N 265.268 2.363 30 40 CEEB Cn1ccc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 575607179 LXQTYFALPYEZKU-UHFFFAOYSA-N 294.358 2.312 30 40 CEEB O=C(/C=C\c1ccc2c(c1)OCO2)c1ccccc(=O)c1O 5518740 JEZLGHUPGPOHDO-ALCCZGGFSA-N 296.278 2.377 30 40 CEEB C=C1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 575607108 UVGOWFWMFVELGU-CQSZACIVSA-N 259.305 2.005 30 40 CEEB CC(C)CN1C[C@@H](C(=O)Nc2ccc(C#N)cc2)CC1=O 29778207 AOEWNAPCXHHTGW-ZDUSSCGKSA-N 285.347 2.001 30 40 CEEB C/C(=C\C(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1 102218247 YUGZKPWQLMPZIA-ACCUITESSA-N 286.375 2.279 30 40 CEEB C=CCc1cc(C(=O)N[C@H](C)COC)cc(OC)c1OC 22624713 NWLWZGMKFBHQJZ-LLVKDONJSA-N 293.363 2.197 30 40 CEEB C#CCNC(=O)N(C)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1C 107158824 UFZQCSMMCUVROU-DOTOQJQBSA-N 299.418 2.172 30 40 CEEB N#Cc1nccnc1Nc1ccc(N2CCCC2=O)cc1 78732816 SASMLNJIQOOPFV-UHFFFAOYSA-N 279.303 2.219 30 40 CEEB O=C(O)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 3574382 OEEWYAKOMNOIGJ-RQZCQDPDSA-N 294.266 2.015 30 40 CEEB Cc1cc(C)c(NC(=O)Cn2cnc(C#N)n2)c(Cl)c1 14143410 OWOZVJFFWXOWMO-UHFFFAOYSA-N 289.726 2.059 30 40 CEEB N#CCC[C@@H](C#N)Cn1cnc2ccc(Cl)cc2c1=O 9254142 DWRMZEAWTGROIA-JTQLQIEISA-N 286.722 2.493 30 40 CEEB COC(=O)c1cc(CN(CC#N)C2CCCC2)c[nH]1 93563352 AMJORSKEOBICAE-UHFFFAOYSA-N 261.325 2.069 30 40 CEEB COc1cccc(O[C@H](C)CNC(=O)C2(C#N)CCC2)c1 78877847 YREYBTODRSZPKF-GFCCVEGCSA-N 288.347 2.273 30 40 CEEB C=CCNC(=S)Nc1ccc(N2CCCC2)nc1 32891470 WSOCSJXCJUOZCQ-UHFFFAOYSA-N 262.382 2.154 30 40 CEEB CNC(=O)COc1cccc(OCc2ccc(C#N)cc2)c1 96489282 CTRIZRJQDFXYIJ-UHFFFAOYSA-N 296.326 2.262 30 40 CEEB C=C(C)CN(CC)[C@H]1CCCN(CC(F)(F)F)C1=O 95975881 BUOQEVKTTZWAAX-NSHDSACASA-N 278.318 2.438 30 40 CEEB Cc1c([C@@H](C)NC(=O)c2ccc(C#N)cc2)cnn1C 31597562 DRRZTJLAHKWQQV-SNVBAGLBSA-N 268.320 2.091 30 40 CEEB C=CCNC(=O)[C@H]1CCCN(Cc2ccccc2)C1 38832434 SXGHAMJGNWJYEQ-HNNXBMFYSA-N 258.365 2.201 30 40 CEEB O=C1C[C@@]23CCCN2CCc2cc4c(cc2C3=C1O)OCO4 31739248 FDWVASNYLQYPMN-QGZVFWFLSA-N 299.326 2.048 30 40 CEEB biogenic,in-vitro COc1ccc(OC)c(CC(Cl)(C#N)C#N)c1 1603130 QIYRMJKVSJVILK-UHFFFAOYSA-N 250.685 2.271 30 40 CEEB CC(C)COC[C@H]1C[C@]2(C[C@H](C)C(=O)C=C2O)C(=O)O1 3984154 UAMDZKRTLUMYQV-RWSFTLGLSA-N 282.336 2.012 30 40 CEEB N#Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 6238313 FTYGWSMXVMMYDG-UHFFFAOYSA-N 258.262 2.408 30 40 CEEB C=C[C@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1C(=O)Oc1ccccc1 8700275 QXLXWUIPTLQVRE-UKTARXLSSA-N 290.315 2.271 30 40 CEEB N#CCOC(=O)c1ccc(Cl)cc1N1CCCC1=O 10609233 KKJYZJJSFCPVDL-UHFFFAOYSA-N 278.695 2.147 30 40 CEEB Cc1c(/C=C2\N=C3CCCCCN3C2=O)cc(C#N)n1C 96833585 DWVSLWJNVQAJNP-ZROIWOOFSA-N 282.347 2.361 30 40 CEEB CCCCC(=O)N[C@H](C#N)COCc1ccccc1 22050542 XJSSSDFJRLJGKQ-CQSZACIVSA-N 260.337 2.402 30 40 CEEB in-vitro Cc1cnn(C2CN(CCCOc3ccc(C#N)cc3)C2)c1 72253870 JMDZCBNQTDNXFC-UHFFFAOYSA-N 296.374 2.389 30 40 CEEB COCCC/N=C1\Nc2ccccc2NC12CCNCC2 32918734 OKCBYDGVXFBUMJ-UHFFFAOYSA-N 288.395 2.081 30 40 CEEB CCCc1ccccc1NC(=O)C(=O)N(C)[C@H](C)CC#N 132330879 QXKDUYVEPWVFRW-GFCCVEGCSA-N 287.363 2.338 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)CCn2cncn2)cc1C 79000342 BHUUKWGZHHNOSS-UHFFFAOYSA-N 297.362 2.232 30 40 CEEB C#C[C@@]1(O)CCCC[C@H]1NCCc1ccc(OC)cc1 226097751 LPGXTJJLCKXELC-IAGOWNOFSA-N 273.376 2.134 30 40 CEEB C=C(C)CN[C@](C)(C(N)=O)c1cccc(Cl)c1 96455922 IARYXGKEGPKGOY-ZDUSSCGKSA-N 252.745 2.206 30 40 CEEB Cc1ccnc(N2CC(Oc3ccc(C#N)cc3)C2)c1C#N 253428368 KTZSUZTYDQWONL-UHFFFAOYSA-N 290.326 2.401 30 40 CEEB COCCN(Cc1ccoc1)C(=O)c1cccc(C#N)c1 85474203 SUQFSFXPBXIRGD-UHFFFAOYSA-N 284.315 2.440 30 40 CEEB CC(=O)c1cc(C(=O)[C@@H](C#N)c2ccccn2)n(C)c1 49456717 GMWFTFBFRPPIJT-LBPRGKRZSA-N 267.288 2.113 30 40 CEEB N#Cc1cc2ccccc2nc1SCC(=O)NC1CC1 1331017 AMPBYDMILSPYRE-UHFFFAOYSA-N 283.356 2.477 30 40 CEEB Cc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 808098 OFSYSMGSYWVRNV-CYBMUJFWSA-N 283.283 2.454 30 40 CEEB CC(=O)C1=C(O)C(=O)N[C@@H]1c1ccc(C(C)C)cc1 4453222 USUFPIBPYQFCPQ-CYBMUJFWSA-N 259.305 2.382 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1ccccc1OC 100415242 QDCITVVCZQZNDM-UVTDQMKNSA-N 256.689 2.223 30 40 CEEB COc1ccc(NC(=O)c2c(C#N)noc2C)cc1 1382357 YPLIXYBXIINSPF-UHFFFAOYSA-N 257.249 2.116 30 40 CEEB N#CCC[C@@H](C#N)Cn1nc(-c2ccc(F)cc2)oc1=O 25241061 NGKWKENMLSQBJX-JTQLQIEISA-N 286.266 2.086 30 40 CEEB C=CCOC1[C@H]2CCC[C@H]1CN(Cc1cnn(C)c1)C2 106801502 NETYZVMCBHNLSA-GJZGRUSLSA-N 275.396 2.223 30 40 CEEB C[C@H](Nc1ncnc2[nH]cnc12)c1ccc(C#N)cc1 37749736 XFGHINGPKVTPRT-VIFPVBQESA-N 264.292 2.398 30 40 CEEB CC(C)(C)c1ccc(=O)n(Cc2ccccc2C#N)n1 66263914 HBSRTXJJZNXFDA-UHFFFAOYSA-N 267.332 2.461 30 40 CEEB CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 36619629 DGEMCBUMJINHCD-ZDUSSCGKSA-N 259.305 2.381 30 40 CEEB C=CCN(CC=C)C(=O)c1cccc(N2C(=O)CCC2=O)c1 47465456 KRKATFYWSYHCSC-UHFFFAOYSA-N 298.342 2.154 30 40 CEEB C[C@@H]1CC[C@H](/C(O)=N/[C@H]2CCO[C@@H]2c2cccnc2)O1 329020573 HSWYRIRWBKMLTO-YXCITZCRSA-N 276.336 2.436 30 40 CEEB Cc1cncc(/C(O)=N/[C@@H](CC(=N)O)C2CCOCC2)c1 330970950 GPXOJKYDCTUYEK-ZDUSSCGKSA-N 291.351 2.415 30 40 CEEB N#Cc1ncn(Cc2csc(-c3ccoc3)n2)c1C#N 97235271 JXHRVRFUKHBCMR-UHFFFAOYSA-N 281.300 2.391 30 40 CEEB Cc1cccc(OC2CCN(c3nccnc3C#N)CC2)n1 96502636 FGVVUJGZAVUTSN-UHFFFAOYSA-N 295.346 2.100 30 40 CEEB N#CCNC(=O)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F 96420726 LJFUOIJPIYUPFU-ZJUUUORDSA-N 284.237 2.328 30 40 CEEB CC/N=C1\S/C(=C/c2cccn2C)C(=O)N1CC 5372380 ICOOIPHFRGRUBF-FGWKFWITSA-N 263.366 2.337 30 40 CEEB N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)c1 102745880 YMJOIDWWWWRJOI-NZBPQXDJSA-N 285.347 2.087 30 40 CEEB N#Cc1cccc(CNc2ccc3[nH]c(=O)[nH]c3c2)c1 20094814 BBEUUIFFLQLBAZ-UHFFFAOYSA-N 264.288 2.340 30 40 CEEB in-vitro CCC(=O)Nc1sc(C(=O)OC)c(C)c1C#N 4537727 KMVDEZBJCDBPAH-UHFFFAOYSA-N 252.295 2.063 30 40 CEEB CCCCO/C=C/C#C[C@]1(O)C[C@H](C)N(C)C[C@@H]1C 6310639 MBUQRHNOWHNVIX-JYNAJXQUSA-N 265.397 2.411 30 40 CEEB Cc1ccn(CC(=O)c2c[nH]c3ccccc23)c(=O)c1C#N 97094719 KSOLVYMPWBAFBU-UHFFFAOYSA-N 291.310 2.393 30 40 CEEB C#Cc1cccc(N(CC)C(=O)c2ncccc2O)c1 97102451 IXLBKUWFJLECPN-UHFFFAOYSA-N 266.300 2.435 30 40 CEEB Cc1ccsc1-c1n[nH]c(NC(=O)c2cc(C#N)c[nH]2)n1 95406905 DCXYSQGODQXPCV-UHFFFAOYSA-N 298.331 2.294 30 40 CEEB CC(C)(C)OC(=O)NCCOc1ccccc1C#N 78036552 CLDHGNUTHNBJFF-UHFFFAOYSA-N 262.309 2.462 30 40 CEEB C=CCNC(=O)c1cc2nccc(-c3cccs3)n2n1 36612964 QTXJJMFYBJPZSC-UHFFFAOYSA-N 284.344 2.374 30 40 CEEB N#C[C@H](C(=O)CC[C@H]1CCCO1)c1ccc(F)cn1 80418251 RZLIAMHOBMMNPT-NEPJUHHUSA-N 262.284 2.356 30 40 CEEB CC(=O)NCCCN(C)c1cc(Cl)ccc1C#N 96412895 GOSMWVJPGRUFKK-UHFFFAOYSA-N 265.744 2.174 30 40 CEEB N#Cc1ncn(CC#Cc2ccc(C(F)(F)F)cc2)n1 96461138 GRJNJJMWUYEHAY-UHFFFAOYSA-N 276.221 2.220 30 40 CEEB O=S(=O)(/N=C(\O)c1ccccc1F)C1CCCC1 96461309 XAZJHOOUMXOUQT-UHFFFAOYSA-N 271.313 2.403 30 40 CEEB C=CCn1c(C)nnc1S[C@@H](C)c1nc(C)no1 48303729 NGCQSDIMPAXCFN-ZETCQYMHSA-N 265.342 2.317 30 40 CEEB C=C(C)CN(CC)C(=O)Cn1ccc(C(F)(F)F)n1 55206443 NIDOJZGRXVSQQY-UHFFFAOYSA-N 275.274 2.327 30 40 CEEB CCOC(=O)/C(Cc1ccnc2ccccc12)=N\O 17354711 YCXMFQRMXBZLJQ-SSZFMOIBSA-N 258.277 2.171 30 40 CEEB C[C@H](NCCOc1cccc(C#N)c1)[C@@H](C)n1cccn1 70018309 IFISYMILGASBKX-UONOGXRCSA-N 284.363 2.373 30 40 CEEB N#Cc1ccc(OCCN2CCC(N3CCCC3)CC2)cc1 51952029 MRYIDWYGCDDYRV-UHFFFAOYSA-N 299.418 2.497 30 40 CEEB CCN/C(S)=N/N=C/c1ccc(OC)c(OCC)c1 6655077 RBHPHOQLBFRUGM-OQLLNIDSSA-N 281.381 2.323 30 40 CEEB Cc1ccc(NCC(=O)N[C@@](C)(C#N)C2CC2)c(F)c1 21698631 GGAQJDUVNFKTMT-HNNXBMFYSA-N 275.327 2.355 30 40 CEEB CCC1=C(C)C(=O)[C@H](C)C[C@]12C(=O)CC[C@@H]2C(=O)O 107131999 LFDLVXYMKUPPOT-UQHVFFSPSA-N 264.321 2.372 30 40 CEEB biogenic,in-vitro Cn1ncc(C#N)c1NC(=O)c1ccc(OC(F)F)cc1 12853576 CQGCSIRNEYPUEI-UHFFFAOYSA-N 292.245 2.145 30 40 CEEB C[C@H](CN(C)c1cc(Cl)ccc1C#N)C(=O)O 62784997 GODSBZDQDUZMLP-MRVPVSSYSA-N 252.701 2.369 30 40 CEEB Cc1nnc(=O)[nH]c1N/N=C/c1cccc2ccccc12 3947132 WKFNORRLVRJNOV-CXUHLZMHSA-N 279.303 2.073 30 40 CEEB N#CCCN(CCC(F)(F)F)C(=O)[C@H]1CCCOC1 89598105 RTIPUJLXEANNPY-JTQLQIEISA-N 278.274 2.108 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)CN(C)C1CCCCC1 76426396 SBIWVLSQUIOHRR-CYBMUJFWSA-N 265.401 2.259 30 40 CEEB CC(C)[C@H](N)C(=O)N(Cc1ccc(C#N)cc1)C(C)C 79420623 SMGYOWSBACFHRQ-HNNXBMFYSA-N 273.380 2.279 30 40 CEEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccccc1 196043986 JXWSEQVHFOMBQW-ZDUSSCGKSA-N 260.362 2.411 30 40 CEEB Cn1c(Sc2ccc(C#N)cn2)nnc1C(F)F 97370607 YBASRCRVQRWFTJ-UHFFFAOYSA-N 267.264 2.171 30 40 CEEB N#Cc1cccc(NC[C@H]2COC3(CCCCC3)O2)n1 97230878 NBSCHZUVVGEZNI-ZDUSSCGKSA-N 273.336 2.441 30 40 CEEB C=CCO[C@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1cccnc1 96200540 KZYYQSJIOGPBRI-IKGGRYGDSA-N 288.391 2.059 30 40 CEEB CC(C)(C)OC(=O)N1CCCN(C(C)(C)C#N)CC1 495854195 DKGCUKRCZAEEFH-UHFFFAOYSA-N 267.373 2.231 30 40 CEEB N#CC1(C(=O)N2CC[C@@]3(CCOC3)C2)CCCCC1 98019148 BOLSMNVUMOGLMQ-CQSZACIVSA-N 262.353 2.099 30 40 CEEB C[C@@H](C[S@@](C)=O)N(C)c1c(F)cc(C#N)cc1F 253394298 FEKZLISZFSFBAE-DCXZOGHSSA-N 272.320 2.040 30 40 CEEB N#Cc1cccc(C(=O)NCC[C@H](O)c2ccoc2)c1 90612791 NFRYNHALLIIWTA-AWEZNQCLSA-N 270.288 2.005 30 40 CEEB C=CCc1cc(CNC(=O)C2CC2)cc(OC)c1OC 50527592 SFPIBURMQSCARK-UHFFFAOYSA-N 275.348 2.459 30 40 CEEB N#C[C@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCCC1 103502668 LENIAURAPQKDOU-LHRNQBEKSA-N 286.306 2.170 30 40 CEEB CCOCCC/C(O)=N/S(=O)(=O)c1ccccc1 48407033 OCHYSVCTYFOLCG-UHFFFAOYSA-N 271.338 2.149 30 40 CEEB C=CCN(Cc1ccc(OC)c(OC)c1)C(=O)N(C)C 6669809 IXKMJTUFPWIEHC-UHFFFAOYSA-N 278.352 2.373 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccc3c(c2)OCO3)n1 4718815 RMNMBWCBXZBMNY-VIZOYTHASA-N 270.292 2.268 30 40 CEEB C#CCN(CC#C)Cc1cnc(C)n1-c1ccccc1 93461482 FXTXUTJRGUQYCO-UHFFFAOYSA-N 263.344 2.249 30 40 CEEB COC[C@@](C)(C#N)NC(=O)c1cc(F)cc2cccnc12 96489119 PYEUIACZOUWFAY-OAHLLOKOSA-N 287.294 2.032 30 40 CEEB C[C@H]1CN(C(C)(C)CNc2ccc(C#N)cn2)C[C@H](C)O1 71890989 UMRTUQALAUMSIF-STQMWFEESA-N 288.395 2.253 30 40 CEEB N#CCNC(=O)CN[C@@H]1CCCC[C@H]1Cc1ccccc1 97099897 COROMMKSYNINAB-JKSUJKDBSA-N 285.391 2.017 30 40 CEEB CCc1ccc([C@H]2[C@H](C#N)[C@@H]2S(=O)(=O)CC)cc1 218541044 MHLLIPHPNOSXBH-IHRRRGAJSA-N 263.362 2.289 30 40 CEEB C#CC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1 79205013 PRCHFUZYPJLUCW-CQSZACIVSA-N 292.356 2.049 30 40 CEEB OC(=Nc1ccc(OC(F)F)nc1)Nc1cn[nH]c1 330032003 HESNXVKXEQNTSG-UHFFFAOYSA-N 269.211 2.064 30 40 CEEB C=CCOCc1ncn2c1CN(Cc1ccccn1)CCC2 96058998 HETVYMKRNSXMSV-UHFFFAOYSA-N 298.390 2.387 30 40 CEEB C[C@H](Sc1cccc(C#N)c1)C(=O)Nc1ncccn1 96467362 IMEPGBGJDQKSIM-JTQLQIEISA-N 284.344 2.468 30 40 CEEB C[C@@H](CC#N)N1CCN(c2cccc(F)c2C#N)CC1 53608558 VLKVXBBAZBJYIL-LBPRGKRZSA-N 272.327 2.122 30 40 CEEB NC(=O)c1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1 297174 DRXJIRVQPDOWFW-CXUHLZMHSA-N 269.260 2.444 30 40 CEEB Cc1ccccc1CN(C)C(=O)[C@H](C)[n+]1cccc(O)c1 29564733 BKQCXRCWVQOVMQ-AWEZNQCLSA-O 285.367 2.208 30 40 CEEB CCNC(=S)N/N=C/c1c(C)[nH]c2ccccc12 7858694 NTJUPBVKEAKWQS-OVCLIPMQSA-N 260.366 2.294 30 40 CEEB CCC(CC)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 26721903 VLCLKNRKECAISU-UHFFFAOYSA-N 286.379 2.038 30 40 CEEB C/N=C(/NCc1ccc(OC)c(C)c1)NCc1ccco1 97001121 VNEDLUYHAWAGQQ-UHFFFAOYSA-N 287.363 2.462 30 40 CEEB O/C(Cn1ccc2ccc(F)cc21)=N\c1ncn[nH]1 95477613 HFTLIVSRQSEUDZ-UHFFFAOYSA-N 259.244 2.187 30 40 CEEB C=CC[C@H](C)[C@H](C)N[C@@H](C)[C@@H](C)N1CCOCC1 95421981 BOBYWLFRNUFRSU-ZQDZILKHSA-N 254.418 2.286 30 40 CEEB O=C(NCC#CCN1CCCC1)c1ccc(Cl)cc1 75164594 BWPKQTKRGMZGDS-UHFFFAOYSA-N 276.767 2.169 30 40 CEEB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC#N)C1=O 3464252 RZHWVRDBVMVOBJ-CYBMUJFWSA-N 277.711 2.021 30 40 CEEB C[C@@](C#N)(NC(=O)CNc1ccccc1F)C1CC1 30287409 LRAZOTFCRPEXFB-AWEZNQCLSA-N 261.300 2.046 30 40 CEEB C=CCn1c([C@H]2CC(=O)N(CCOC)C2)nc2ccccc21 7425310 LRLFHJSOMJRXJO-ZDUSSCGKSA-N 299.374 2.185 30 40 CEEB C[C@@H](O)CN1CCC(CN(C)c2ccc(C#N)cc2)CC1 105791806 ZUXXFISUBPDSSA-CQSZACIVSA-N 287.407 2.087 30 40 CEEB Cn1nccc1/C=C\C(=O)c1ccc2c(c1)OCCO2 6827503 JMUUJZHWSQIKJX-ARJAWSKDSA-N 270.288 2.087 30 40 CEEB C=CCOC(=O)C[C@@H]1Sc2ccccc2NC1=O 8341565 XDSWZTIGWCOZEU-NSHDSACASA-N 263.318 2.219 30 40 CEEB C=C(C)CN[C@H](C)c1ccc(S(C)(=O)=O)c(F)c1 96492010 RYZCPFLVCXZJAA-SNVBAGLBSA-N 271.357 2.456 30 40 CEEB CC(C)N/C(=N/C1CC1)NCCOc1ccccc1 72283273 XXYGVCXRKAFGKD-UHFFFAOYSA-N 261.369 2.171 30 40 CEEB N#Cc1cccc(N2CCO[C@H](c3cccc(O)c3)C2)n1 89601981 YXEKAIHWQMIRKA-HNNXBMFYSA-N 281.315 2.237 30 40 CEEB CC1=NC(=N)S/C1=N\Nc1cccc([N+](=O)[O-])c1 111910240 KPNGDJCJNOGLFO-HUEGNABJSA-N 263.282 2.463 30 40 CEEB C=CCOc1c(Cl)cc(CN[C@@H](C)C(=O)O)cc1OC 62718018 YOWDRATXAIPLPA-VIFPVBQESA-N 299.754 2.476 30 40 CEEB COc1ccc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)cc1 76240195 SSTJQWMHBQNZJR-CQSZACIVSA-N 290.388 2.419 30 40 CEEB N#Cc1cccc(/C=C/C(=O)NCCCCn2ccnc2)c1 79050362 OVPILBGSJRBITD-VOTSOKGWSA-N 294.358 2.365 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cn[nH]c1 43836757 LBBOAEGZTNGEDP-UHFFFAOYSA-N 281.275 2.226 30 40 CEEB CCOc1c(Cl)cc(C(=O)NCC#N)cc1OC 58197875 RSMMEAGIDRLGQP-UHFFFAOYSA-N 268.700 2.001 30 40 CEEB Cc1c(C=N)c(O)n2c(nc3ccccc32)c1C#N 5401421 OTMYLXPSZNIODQ-UHFFFAOYSA-N 250.261 2.371 30 40 CEEB COc1ccc(/C=C\C(C)=N/N=C(/N)S)cc1OC 5502966 OFEYIKOYDNFBGI-UVEITJCJSA-N 279.365 2.337 30 40 CEEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCO 5275368 NFKLPTMMLYYXEQ-RBSFLKMASA-N 286.436 2.059 30 40 CEEB OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO 2555204 KZGBZVBYSNUWHN-UHFFFAOYSA-N 290.150 2.292 30 40 CEEB CN(C)c1ccc(/N=C/c2ccccc2OCC(N)=O)cc1 361241 PYKJYBBKFWACNT-YBFXNURJSA-N 297.358 2.367 30 40 CEEB CN(Cc1ccc(C#N)cc1)C(=O)c1cccnc1 32615100 YTZNEULFFDLUBA-UHFFFAOYSA-N 251.289 2.225 30 40 CEEB CCCC/C(COC)=N/N=C(\CCOC)COC 8649855 MPSCRMQJFKLNGL-PMJBJKLVSA-N 258.362 2.303 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc([N+](=O)[O-])cc1 1468233 YVTCCWXKKBELLV-KPKJPENVSA-N 277.309 2.293 30 40 CEEB Cc1csc(N2CCCN(c3ncccc3C#N)CC2)n1 57148368 GSQSLMDDFQJYTC-UHFFFAOYSA-N 299.403 2.435 30 40 CEEB C#CCOC(=O)c1ccc(-n2nc(C)c([N+](=O)[O-])c2C)cc1 4562647 GHDMEEYOZZQTDR-UHFFFAOYSA-N 299.286 2.187 30 40 CEEB Cc1c(C=C2C(=O)c3ccccc3C2=O)cnn1C 6921750 YAYGOJYRBJKZSR-UHFFFAOYSA-N 252.273 2.191 30 40 CEEB C#CCOC1CCN(C[C@H](O)c2cc(C)ccc2C)CC1 96441421 CUQKLRVGJGVNFM-SFHVURJKSA-N 287.403 2.451 30 40 CEEB N#CC1(NC(=O)c2cc3c(F)cccc3[nH]2)CCOCC1 72286078 UTZJMDXYLSEBKE-UHFFFAOYSA-N 287.294 2.110 30 40 CEEB COc1ccc(OCCCn2nc(C)c(C#N)c2N)cc1 97103803 VBDIGDQZIMCNSM-UHFFFAOYSA-N 286.335 2.123 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1C(=O)CO/N=C(\N)C1CCCC1 84691708 USXYXGXGEKHZSS-VXGBXAGGSA-N 281.400 2.255 30 40 CEEB CC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 39843722 MJPIGZJVWFOHIX-GYBQTFJISA-N 277.349 2.027 30 40 CEEB CCN(CC)c1ccc([C@H](C#N)N2CCOCC2)cc1 41194179 QASLUPXQDJNOIV-INIZCTEOSA-N 273.380 2.430 30 40 CEEB N#C[C@H]1C[C@@H](C(=O)c2ccccc2)N2N=CC=C[C@H]12 43191207 HXILVIKQDQGNNX-MCIONIFRSA-N 251.289 2.008 30 40 CEEB N#Cc1ncn(Cc2csc(-c3ccccc3)n2)n1 14143220 RHRHBGWLAYQVIH-UHFFFAOYSA-N 267.317 2.322 30 40 CEEB N#Cc1cnn(-c2ccnc3c(F)cccc23)c1N 96836628 AONSIOQBWCJFRB-UHFFFAOYSA-N 253.240 2.013 30 40 CEEB CCc1nnc(N/N=C/c2cccc(Cl)c2Cl)n1N 15081739 WYPZFEZYDQQALS-GIDUJCDVSA-N 299.165 2.307 30 40 CEEB CN(/N=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21 88926 FRUMVPCVIFJTQP-LFIBNONCSA-N 299.355 2.101 30 40 CEEB N#Cc1ccc(NC(=O)c2cn(-c3ccccc3)nn2)cc1 40506003 OOEYOAQYLLJHAR-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB Cc1cc(C)n(CCCNC(=O)c2ccc(C#N)cc2)n1 22412501 HXBQNJJWGHSHOF-UHFFFAOYSA-N 282.347 2.192 30 40 CEEB CN1NC(=N)/C(=N\Nc2cc(Cl)ccc2Cl)C1=N 3767461 LEIWNODVMLLEDQ-ISROFKIHSA-N 285.138 2.166 30 40 CEEB C[C@@H](Oc1ccccc1C(F)(F)F)C(=O)N(C)CC#N 69599843 PESHUCFBPSCYNT-SECBINFHSA-N 286.253 2.455 30 40 CEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nccs1 5575004 HOFGSSDATRXPKO-SECBINFHSA-N 273.317 2.421 30 40 CEEB N#Cc1c(Br)nc2c(c1C#N)CCCC2 15109768 HGKFKTSAOMGPRL-UHFFFAOYSA-N 262.110 2.466 30 40 CEEB CC1CCN(C[C@H](O)CNc2ccc(C#N)cc2F)CC1 96456204 UJYPUJXZJSLVDL-CQSZACIVSA-N 291.370 2.202 30 40 CEEB COc1cc(C#N)ccc1CN1[C@H](C)CCC[C@@H]1CO 97235655 BDFSSPPEJHODQP-IUODEOHRSA-N 274.364 2.302 30 40 CEEB COc1ccc(-c2noc(-c3ccc(C#N)cn3)n2)cn1 78803044 VYTGOFVNNMZNRN-UHFFFAOYSA-N 279.259 2.074 30 40 CEEB CCOC(=O)Cc1ccc(NC(=O)C2(C#N)CC2)cc1 225992237 UENJSTWILVJXID-UHFFFAOYSA-N 272.304 2.034 30 40 CEEB CCS(=O)(=O)Nc1ccc(C2(C#N)CC2)cc1 223025384 UJUWGAORXMOHLJ-UHFFFAOYSA-N 250.323 2.003 30 40 CEEB C/C(=C\C(=O)N1CCOC[C@H]1C#N)c1cccc(Cl)c1 98056324 FIBKWNCIZMSVLV-DPQIITEBSA-N 290.750 2.494 30 40 CEEB CC/N=C(/NCC)NCCCN(C)Cc1ccccc1 58157786 ZAOKEMMVRQOEHZ-UHFFFAOYSA-N 276.428 2.084 30 40 CEEB COc1cccc(/C=N/N=C2/C(=O)Nc3ccccc32)c1O 13145591 HJZGWFMHKNCMPX-RQZCQDPDSA-N 295.298 2.176 30 40 CEEB CN(C)/C=N\c1c(C#N)c(CC#N)nn1-c1ccccc1 16999905 DPYQUWGGLAXABI-WQRHYEAKSA-N 278.319 2.031 30 40 CEEB COc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N 19862858 QMXQBKKLJHVSSN-UHFFFAOYSA-N 280.287 2.091 30 40 CEEB CC[C@H](C#N)NC(=O)/C=C/c1c(F)cccc1F 69456596 KBOBSHSZNLJFAI-XCODYQFDSA-N 250.248 2.396 30 40 CEEB C#CC[N+](CC)(CC)CC#CCC[N+](CC)(CC)CC#C 4692260 FBTYISCVDODPBN-UHFFFAOYSA-N 288.479 2.360 30 40 CEEB COc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 6315741 SLQOFPYEXXDIHM-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB N#CCC(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 12485852 WSYVDQZVPBYTFO-UHFFFAOYSA-N 280.287 2.186 30 40 CEEB Cc1cc(C)n(C[C@H](C)C/N=C(/N)N2CCC[C@H](C)C2)n1 104174906 NBAGXEICXVVNDH-QWHCGFSZSA-N 291.443 2.183 30 40 CEEB CC1=CC(=O)[C@H](/C(C)=N\c2ccccc2[N+](=O)[O-])C(=O)O1 102838784 BMGRSPZTPOKGEG-GRRFOWRYSA-N 288.259 2.333 30 40 CEEB CC[C@H]1S/C(=N\N=C\c2ccc(C)cc2)NC1=O 59425494 NIOMMPFYUOGBFC-GYBQTFJISA-N 261.350 2.327 30 40 CEEB Cc1nnc(NC[C@H](c2ccco2)N(C)C)c(C#N)c1C 58245404 XYOWUZCRZMERBV-CYBMUJFWSA-N 285.351 2.273 30 40 CEEB C#CCNC(=O)C1(c2ccc(OC)cc2)CCCC1 58782851 OYJYRGYOXTUSPS-UHFFFAOYSA-N 257.333 2.256 30 40 CEEB C=CC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 12843877 GTUMAYGPUXCXJV-KMHUVPDISA-N 289.360 2.193 30 40 CEEB CC[C@@]1(C)NC(=O)N(/N=C/c2sccc2C)C1=O 3579463 LPAFHXNMOJHBOD-GKWYLQRDSA-N 265.338 2.111 30 40 CEEB CC(C)CN1CC[C@H](CNc2ncccc2C#N)C1 65538627 FDAHDKDKQDUTOQ-CYBMUJFWSA-N 258.369 2.343 30 40 CEEB N#Cc1cc([N+](=O)[O-])cn(Cc2ccc(Cl)cc2)c1=O 7534442 CRIGCVWJBVCSPQ-UHFFFAOYSA-N 289.678 2.330 30 40 CEEB N#Cc1ccc(C(=O)NOCc2ccccc2)cc1 8096675 KNDWFEOGIHHXBL-UHFFFAOYSA-N 252.273 2.420 30 40 CEEB Cc1nscc1C(=O)N[C@@](C)(C#N)CCOC(C)C 96501709 LJFAMMFEKFTWDW-CYBMUJFWSA-N 281.381 2.279 30 40 CEEB C=C(C)CN(CC)C(=O)[C@H]1CCCN1Cc1ccccn1 72294373 XTQPYLXHDXGPIK-MRXNPFEDSA-N 287.407 2.471 30 40 CEEB Cc1ccsc1C=Nn1c(O)nc2ccccc2c1=O 409351710 YMHLMLUENYVCAU-UHFFFAOYSA-N 285.328 2.354 30 40 CEEB C=CCOC[C@@H]1CN(Cc2ccco2)Cc2ccnn2C1 96059218 GVCJSYCKXLBIGL-CQSZACIVSA-N 287.363 2.311 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)[C@@H](OC)c1ccccc1 50437643 ZJTAMOHDDSEMSG-OCCSQVGLSA-N 260.337 2.382 30 40 CEEB Cc1nc(C#N)c(C#N)n1CC(=O)C(C)(C)c1ccccc1 355958590 PWIOAPANUZJHSL-UHFFFAOYSA-N 292.342 2.482 30 40 CEEB C[C@H]1CN(CCCCNc2cc(C#N)ccn2)C[C@@H](C)O1 283946369 YEODSSUMMFQDPJ-OKILXGFUSA-N 288.395 2.255 30 40 CEEB C[C@H](O)[C@@H]1CCCN(Cc2cc(C#N)cs2)C1 97162209 PTYPNEUNWQGRSO-CMPLNLGQSA-N 250.367 2.213 30 40 CEEB O=CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1 16488192 GNTHIOVPZKMMBW-SDXDJHTJSA-N 292.298 2.056 30 40 CEEB CCOc1ccc(Cl)cc1C(=O)/C=C(\O)C(=O)O 106679617 DAFRQWHPCZHRKC-POHAHGRESA-N 270.668 2.448 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(F)ccc1F 40473278 VJKZBZRMIJFSRL-CQSZACIVSA-N 281.306 2.431 30 40 CEEB CN(Cc1ccc(C#N)cc1)c1nnnn1-c1ccccc1 30524092 MDGLLMWFGWTACC-UHFFFAOYSA-N 290.330 2.170 30 40 CEEB CSC(/N=C/N(C)C)=N/N=C\c1cccs1 104245030 QEZFOERBFFMZGZ-ASGAUUFZSA-N 254.384 2.391 30 40 CEEB CC(C)CN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S 105001227 ZRGRRAAOTYIGML-QPEQYQDCSA-N 285.372 2.272 30 40 CEEB C/C(=N/n1c(C)nnc1C)c1ccc([N+](=O)[O-])cc1 100061830 JCUPMVIUPFFLPE-NVNXTCNLSA-N 259.269 2.075 30 40 CEEB N#Cc1ncn(Cc2csc(-c3cccs3)n2)n1 14143924 VVVIQLOZCIFTIW-UHFFFAOYSA-N 273.346 2.383 30 40 CEEB C[C@H](Cn1cccn1)Nc1ccc(C#N)c([N+](=O)[O-])c1 94591734 IUAMNKSEXVUWGT-SNVBAGLBSA-N 271.280 2.164 30 40 CEEB C[C@@H](O)C[C@H](CN=C(N(C)C)N(C)C)c1ccccc1 97014558 LHVOBVFHUOGYRD-UKRRQHHQSA-N 277.412 2.020 30 40 CEEB CC[C@H](CO)Nc1nc(C(F)(F)F)ccc1C#N 71908965 XWMYGRKJXBLFHC-MRVPVSSYSA-N 259.231 2.155 30 40 CEEB C/N=C(\NC[C@H](C)COc1ccccc1OC)NC1CC1 179146378 WIUZMXKCUNBQJC-LBPRGKRZSA-N 291.395 2.038 30 40 CEEB C=C(Cl)CNC(=O)NC[C@@](C)(O)c1ccsc1 77580280 BKEQYIQJGFZAFA-LLVKDONJSA-N 274.773 2.007 30 40 CEEB C#CCSc1nnc(-c2ccc(OC)c(OC)c2)o1 45952126 CJRPEZPUSPAACE-UHFFFAOYSA-N 276.317 2.479 30 40 CEEB O/C(=N/[C@@H]1CCc2nc[nH]c2C1)[C@@H]1COc2ccccc2C1 329547083 HJNIRVMWGDEFAQ-QWHCGFSZSA-N 297.358 2.475 30 40 CEEB C[C@@H]1[C@H]2CCC[C@@H](/C2=N/NC(N)=S)[C@]2(O)CCCC[C@H]12 245239044 DVQKHKQWMFXJLD-ATIKHQOZSA-N 295.452 2.163 30 40 CEEB N#Cc1cc2ccccc2nc1OC[C@@H]1CCCNC1 71386340 SPRJKBCIXBTOFN-GFCCVEGCSA-N 267.332 2.485 30 40 CEEB CCCOc1ccc(/C=N\N=C(/S)NC)cc1OC 12635742 IMECLOCDPYCVJS-DHDCSXOGSA-N 281.381 2.323 30 40 CEEB N#Cc1c(N)nc(N)c(C#N)c1-c1ccc(Cl)cc1 18199434 WPPCDQBULQRHGA-UHFFFAOYSA-N 269.695 2.310 30 40 CEEB N#Cc1ccc(N2CCN(c3ccccc3)CC2)cn1 149311639 RDMVNXYWBYELRF-UHFFFAOYSA-N 264.332 2.280 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2cn(C)c3ccccc23)S1 1409493 TXPWZENFAKNPPD-QPEQYQDCSA-N 299.355 2.285 30 40 CEEB O=C1CS[C@H](c2ccc(Br)cc2)N1O 533103 ZDWPVYGICPTXOS-SECBINFHSA-N 274.139 2.412 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2nccs2)cc1 984004 ZXPLKYLPCUVOFS-UHFFFAOYSA-N 297.361 2.166 30 40 CEEB C=CCNC(=O)NCc1ccc(N2CCSCC2)cc1 42925692 VDANQASVZVAYAH-UHFFFAOYSA-N 291.420 2.225 30 40 CEEB C=CCNC(=O)CN1CCC(Nc2ccc(C)cc2)CC1 69567079 LXVSNASARTYPOJ-UHFFFAOYSA-N 287.407 2.174 30 40 CEEB Cc1cnn(C[C@@H](C)NCCOc2ccccc2C#N)c1 69534729 MULPBOIRDSHVPJ-CQSZACIVSA-N 284.363 2.120 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1ccnc(C(=O)N(C)C)c1 77717696 RBBISFGSKRELJX-UHFFFAOYSA-N 290.367 2.213 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)[C@H](C)OC 78997187 OIVPXEBSRNSUKI-JTQLQIEISA-N 261.325 2.354 30 40 CEEB Cc1ccn(CCOc2ccccc2F)c(=O)c1C#N 97114967 GEZMONXPSWARGW-UHFFFAOYSA-N 272.279 2.247 30 40 CEEB CC(C)N/C(N)=N/Cc1c(F)c(F)cc(F)c1F 97227437 HHPZHCNJLSBXGR-UHFFFAOYSA-N 263.238 2.056 30 40 CEEB COC[C@](C)(NC(=O)c1cc(C#N)c[nH]1)c1ccccc1 79972763 ZWFBGCJIOQSSPX-INIZCTEOSA-N 283.331 2.178 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 218336883 PBYKIAFPTBRJQB-NWDGAFQWSA-N 294.763 2.274 30 40 CEEB C=CCOC(=O)CN1C(=O)c2cccc3cccc(c23)C1=O 36644134 QEVUKUCMXHYJRW-UHFFFAOYSA-N 295.294 2.165 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)c2ccoc2)s1 83150769 VNUIBTLIPHCKTE-UHFFFAOYSA-N 286.334 2.046 30 40 CEEB N#Cc1cccc(C(=O)NCCn2ccnc2C2CC2)c1 225567088 NXYFWMYILBJEBK-UHFFFAOYSA-N 280.331 2.062 30 40 CEEB COC(=O)CCCC/C(O)=N/[C@@H]1CCCC2(C1)OCCO2 330031747 CQCVMCHNMKHVDB-GFCCVEGCSA-N 299.367 2.362 30 40 CEEB N#CC1(C(=O)NCCOc2ccc(Cl)cn2)CCCC1 96473280 SSROKKALGAIYHK-UHFFFAOYSA-N 293.754 2.314 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1ccc(F)cc1F 96416190 CMTQVZQCGGWHEM-UHFFFAOYSA-N 263.265 2.009 30 40 CEEB C=C(C(=O)O)[C@H]1C[C@]2(C)C(=O)CC[C@]23O[C@H]1C[C@@H]3C 95909427 ZONXEWIGPLHXNT-ULEBWITMSA-N 264.321 2.180 30 40 CEEB biogenic,in-vitro C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1 96041509 HNQNFSNABOBAIF-ARFHVFGLSA-N 274.364 2.016 30 40 CEEB Oc1c(Cl)cc(C=Nn2cnnc2)cc1Cl 245227553 JBWLOGQUGFCCAH-UHFFFAOYSA-N 257.080 2.173 30 40 CEEB C[C@H](C[S@](C)=O)N(C)c1c(F)cc(C#N)cc1F 225602295 FEKZLISZFSFBAE-CVJBHZAOSA-N 272.320 2.040 30 40 CEEB C#CCOc1c(C)c(C)nc2cc(C3CCOCC3)nn12 19556093 FSOBFSLEVPWKFP-UHFFFAOYSA-N 285.347 2.252 30 40 CEEB CCCCC[C@H]1C[C@@H](CC#CCN2CCOCC2)C(=O)O1 20436901 QAANQFFTQRKOJX-CVEARBPZSA-N 293.407 2.224 30 40 CEEB C#CCOc1ccccc1CN(C)[C@@H](C)C(=O)NC(C)C 68829181 VRYNNNZASNOVHM-AWEZNQCLSA-N 288.391 2.044 30 40 CEEB Nc1ccc(S(=O)(=O)OCCOc2ccccc2)cc1 1601735 SFBSYQIGAJHBSC-UHFFFAOYSA-N 293.344 2.053 30 40 CEEB CC1=C(C)C(=O)c2c(O)c(Cl)cc(O)c2C1=O 104197162 XASANXNYFLIEEX-UHFFFAOYSA-N 252.653 2.467 30 40 CEEB Cc1c(CNC[C@@H]2COc3ccccc3O2)cc(C#N)n1C 39979591 YWHXAECFFMSUMP-OAHLLOKOSA-N 297.358 2.135 30 40 CEEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C(N)=O)n1 9156179 FLFJCCCCMULKNY-LURJTMIESA-N 289.282 2.246 30 40 CEEB C=CCCC(=O)N(CCCOCC)C[C@@H](C)C(=O)OC 84801251 JWMWONPCWXKMCZ-CYBMUJFWSA-N 285.384 2.017 30 40 CEEB CSc1ccccc1S(=O)(=O)N(C)C1(C#N)CCC1 187021746 AKLCPIZECWWZQN-UHFFFAOYSA-N 296.417 2.475 30 40 CEEB CCCc1ncc(/C(O)=N/S(=O)(=O)CCC)s1 96442340 BPNUUXKFMOQPDV-UHFFFAOYSA-N 276.383 2.140 30 40 CEEB N#Cc1cc(CN2CCCC3(C2)OCCO3)ccc1F 90563384 ADNNMHFFRNTAOM-UHFFFAOYSA-N 276.311 2.036 30 40 CEEB CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\O 5633382 VYRMLCIFDGFKEL-SXWSKBOKSA-N 259.261 2.388 30 40 CEEB CCC[C@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/O)C1 5731883 IJSMKMQPDLPVSD-WEZHCASASA-N 258.318 2.203 30 40 CEEB N#Cc1ccc(COc2ncc([N+](=O)[O-])cc2C#N)cc1 6820893 MODSYUNJRTXXOO-UHFFFAOYSA-N 280.243 2.312 30 40 CEEB C#CCn1/c(=N/C(=O)CC)sc2cccc(OC)c21 100910273 JPRPCHXJPMXYMR-PFONDFGASA-N 274.345 2.182 30 40 CEEB C[C@@H](c1nc2ccccc2s1)N1CCN(CC#N)CC1 29159048 VSPOPWRCWNCWEZ-LBPRGKRZSA-N 286.404 2.498 30 40 CEEB O=C1CS/C(=N\c2ccccc2Br)N1 11637993 ICUTYEFQMGGZKT-UHFFFAOYSA-N 271.139 2.300 30 40 CEEB CC(=O)C(=CN(C)c1ccc([N+](=O)[O-])cc1)C(C)=O 4774421 YMVQTMLVCBCMSP-UHFFFAOYSA-N 262.265 2.093 30 40 CEEB COC(=O)c1cc(=O)nc(NN=C2CCCCC2)s1 6385183 OLHHNEPRVVKKJK-UHFFFAOYSA-N 281.337 2.022 30 40 CEEB COc1ccccc1-n1cnnc1SCCC#N 9322829 WMPZBFPGAQAUNE-UHFFFAOYSA-N 260.322 2.282 30 40 CEEB CC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)N1CCCCC1 101636015 RBKYGTFFVJYKPE-PEZBUJJGSA-N 290.323 2.395 30 40 CEEB CN(Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccncc1 58032743 IBJIRSZCRQDBDS-IAGOWNOFSA-N 281.359 2.387 30 40 CEEB C[C@H]1CN(C(C)(C)CNc2ncccc2C#N)C[C@@H](C)O1 28936753 UEULJXMMDKTAAP-BETUJISGSA-N 288.395 2.253 30 40 CEEB Cc1ccccc1[C@H](C#N)NC(=O)CCOC(C)C 66405936 XZZDIWDQCQRCSJ-AWEZNQCLSA-N 260.337 2.491 30 40 CEEB C=CCn1cnc2cc(Br)ccc2c1=O 71905186 QTJIXDRMEMLSPJ-UHFFFAOYSA-N 265.110 2.345 30 40 CEEB COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1C 196874825 SQQLYKNVXJLCFH-UHFFFAOYSA-N 278.157 2.311 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1C(=O)O 199988339 HBJAFRDEINBTEQ-UHFFFAOYSA-N 276.141 2.301 30 40 CEEB C#Cc1cc2cccnc2n1S(=O)(=O)c1ccccc1 95936884 NPSPDMOCXSMNMG-UHFFFAOYSA-N 282.324 2.255 30 40 CEEB CN(CCCNC(=O)c1ccc(C#N)cc1)CC(F)(F)F 40107494 BHOOYBAUVIAHCS-UHFFFAOYSA-N 299.296 2.172 30 40 CEEB Cc1cc(=O)oc(C)c1C(=O)OCc1ccc(C#N)cc1 16313674 XCWYTUWNCSUVMQ-UHFFFAOYSA-N 283.283 2.485 30 40 CEEB CN(CCCC#N)C[C@H](c1cccs1)N1CCOCC1 75603697 XJTRIYRBNDDOKB-CQSZACIVSA-N 293.436 2.357 30 40 CEEB N#CC1(NC(=O)CSc2ccc(O)cc2)CCCC1 37995729 PLJCYTRBFNJTIY-UHFFFAOYSA-N 276.361 2.437 30 40 CEEB N#Cc1cccc(NC(=O)CN2CCCCCC2)c1 3434088 DDJFMYYOWSJAIZ-UHFFFAOYSA-N 257.337 2.373 30 40 CEEB N#Cc1ccccc1COC(=O)CCNC(=O)c1ccco1 5230768 MMHGDSJJAJOTIN-UHFFFAOYSA-N 298.298 2.015 30 40 CEEB CC(C)Cn1cc(C(=O)c2ccccc2O)cc(C#N)c1=O 14165640 PHJFNBOLFYUHOO-UHFFFAOYSA-N 296.326 2.313 30 40 CEEB N#Cc1c(NCCN)nc(-c2ccco2)c2c1CCCC2 4785780 OHJUYZMTGRBRQX-UHFFFAOYSA-N 282.347 2.463 30 40 CEEB C=C(Cl)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9457979 AHBRWKFVZVPQQS-UHFFFAOYSA-N 271.700 2.327 30 40 CEEB CCC(=O)N1CCC[C@H]1[C@H]1CCCN1c1ncccc1C#N 72268343 JDCKZONTHGSVKJ-LSDHHAIUSA-N 298.390 2.323 30 40 CEEB C=CCn1nc(C)c(CCC(=O)N2CCCC2)c1C 72243106 SDYRWPXORWOWMI-UHFFFAOYSA-N 261.369 2.241 30 40 CEEB CSc1ccc(O[C@@H](C)C(=O)NC[C@H](C)C#N)cc1 76998130 UGFZPLNSKACWPL-MNOVXSKESA-N 278.377 2.452 30 40 CEEB N#CC1(C(=O)NCCNc2ccc3ccccc3n2)CCC1 96436734 ZVNGOILOLJIZIP-UHFFFAOYSA-N 294.358 2.457 30 40 CEEB COc1ccc(C#N)cc1CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 92309486 HKBZDMMVEJYGKD-ZIAGYGMSSA-N 296.326 2.018 30 40 CEEB C=CCCC(=O)NCC#CCOc1ccccc1OC 90610341 XKHDPDSTNBZOCU-UHFFFAOYSA-N 273.332 2.160 30 40 CEEB N#CCN(CC#N)c1ccc(Br)cc1 95915745 LBIDBEPCRMMFPS-UHFFFAOYSA-N 250.099 2.303 30 40 CEEB Oc1ccc(/C=N/N=C\c2ccccc2O)c(O)c1 16919706 OPSLHETZSTYLND-IZKYPSLPSA-N 256.261 2.256 30 40 CEEB C[C@@](O)(C#CCN1CCCCC1)[C@@H]1C[C@@H]2C=C[C@@H]1C2 169678577 YBFNITOTPFSZHY-QBPKDAKJSA-N 259.393 2.439 30 40 CEEB C=CCCn1ccn(-c2cc(C)ccc2C)c(=O)c1=O 2086954106 AVWSCLZYWUQXJF-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB CC(C)N1CCC2(CN(C(=O)C3(C#N)CCCC3)C2)C1 1565554910 KCOIDTUJEAWZTI-UHFFFAOYSA-N 275.396 2.013 30 40 CEEB N#Cc1ccc([C@@H](N)[C@H](N)c2ccc(C#N)cc2)cc1 22873153 MESREGXFTNLKRB-HZPDHXFCSA-N 262.316 2.130 30 40 CEEB Cc1ccc(OCCC(=O)N(C)CCC#N)cc1C 34652949 XSYPSAWGTFHVQY-UHFFFAOYSA-N 260.337 2.444 30 40 CEEB C#CCN1CCC(C(=O)N(C2CCCC2)C2CC2)CC1 64906974 NRLHCDPHUOGCMI-UHFFFAOYSA-N 274.408 2.265 30 40 CEEB C/N=C(/NCC[C@H](C)OC)N[C@H](C)c1ccccc1 65502975 YYENDZAKLKQGFZ-QWHCGFSZSA-N 263.385 2.338 30 40 CEEB COc1cccc(CN(CCC#N)C[C@H]2CCOC2)c1 71916288 WBNDCFCFDRXGQJ-OAHLLOKOSA-N 274.364 2.447 30 40 CEEB C=CCOCCCC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 72299566 PHWHZHCULQUDHK-CYBMUJFWSA-N 277.368 2.099 30 40 CEEB CNC(=O)[C@H](C)CN(C)c1ccc(C(F)(F)F)cc1C#N 95965317 BQSVICUIDIVZKO-SECBINFHSA-N 299.296 2.395 30 40 CEEB COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc[nH]c1=O)C2 85876753 PUDLZQZPUNMYMY-WUXMJOGZSA-N 297.310 2.215 30 40 CEEB biogenic C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1c(C)noc1C 96056516 GSCATOQGIGOYMT-GJZGRUSLSA-N 289.379 2.043 30 40 CEEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)c1ccoc1 96082754 KMXMSPOJXWFPNB-AEGPPILISA-N 291.347 2.102 30 40 CEEB N#CCSCC(=O)N1CC[C@@H]2CCCC[C@@H]2C1 42381132 JQDZWELZGNZJEG-NWDGAFQWSA-N 252.383 2.282 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C/c2cccs2)C1=O 89743 XSCHNBALAGCQME-JXMROGBWSA-N 263.318 2.098 30 40 CEEB N#Cc1nccnc1N1CCC[C@H](COc2ccncc2)C1 1776007850 HSXHGBCQXAKFJV-ZDUSSCGKSA-N 295.346 2.039 30 40 CEEB C=CCO[C@@H]1CN(CCc2ccccc2)[C@@H]2COC[C@H]12 2055719467 KPLHSBSZCOYYTN-GVDBMIGSSA-N 273.376 2.131 30 40 CEEB N#CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3 2665411 DFZGCYFJBODANE-UHFFFAOYSA-N 277.374 2.479 30 40 CEEB NC1=Nc2nc3ccccc3n2[C@H](C#Cc2ccccc2)N1 1408242 CIGLKYVALNZUBF-OAHLLOKOSA-N 287.326 2.136 30 40 CEEB Cn1cccc1CNC(=O)c1ccc(N=[N+]=[N-])nc1 108516405 NJEVXTDKOGWMPO-UHFFFAOYSA-N 256.269 2.292 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)[C@H](C)Oc1ccc(C#N)cc1 58265320 CALPVYJTJTXJLU-STQMWFEESA-N 285.347 2.334 30 40 CEEB N/C(=N/OCC(=O)Nc1ccccc1)c1cccs1 48376154 ZMSGCRGCVHDFSV-UHFFFAOYSA-N 275.333 2.024 30 40 CEEB C=CCSc1nnc(N2CCCC2)n1C1CC1 69416965 PDJIXCYSTMSKRM-UHFFFAOYSA-N 250.371 2.491 30 40 CEEB N#CCN(C(=O)C1=NO[C@H](c2ccccc2)C1)C1CC1 49425860 LCZOYKSUCFENHY-AWEZNQCLSA-N 269.304 2.019 30 40 CEEB CC(/C=N/Nc1nncc(O)n1)=C\c1ccccc1 8830040 YLSPTDFSIUCBKG-XFUBVATKSA-N 255.281 2.078 30 40 CEEB COc1ccc(C#N)cc1CN1[C@H](CO)CCC[C@H]1C 95999295 PEHRUOQLLSPVOD-DOMZBBRYSA-N 274.364 2.302 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1cccc(Cl)c1 218510956 WHHYXALUSQBULA-SDDRHHMPSA-N 269.753 2.380 30 40 CEEB CC[C@@H](C)n1c(C#N)cc(N)c1O[C@H](C)COC 225877027 KVUPDHZYYSNXOH-NXEZZACHSA-N 251.330 2.327 30 40 CEEB Cc1c(-c2ccc(C(=O)NO)o2)cccc1[N+](=O)[O-] 226290013 VHDHRSLHSKKQEF-UHFFFAOYSA-N 262.221 2.282 30 40 CEEB C[C@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@H]1N(C)C 84714255 WMTXUCCGLAOENM-XJKSGUPXSA-N 299.418 2.244 30 40 CEEB N#Cc1ccc(N2C[C@@]3(CCN(CC4CC4)C3)CC2=O)cc1 96238863 FZHATRIULZACNE-SFHVURJKSA-N 295.386 2.397 30 40 CEEB CN1CCC[C@H]1COc1ncc(C#N)cc1Cl 585652813 XDMSJLSUKQPTAB-JTQLQIEISA-N 251.717 2.080 30 40 CEEB CCC(=O)NC(=S)Nc1sc(C)c(C)c1C#N 14257823 CQCHQVJHXIGXEO-UHFFFAOYSA-N 267.379 2.460 30 40 CEEB C=C(C)C(=O)OCC(F)(F)C(F)(F)COC(=O)C(=C)C 2572058 LYRDRWXENYEQNR-UHFFFAOYSA-N 298.232 2.496 30 40 CEEB Cc1ccc(C#N)c(N2CC(Cn3cc(Cl)cn3)C2)n1 1889085278 ZUHREHANRULOIY-UHFFFAOYSA-N 287.754 2.248 30 40 CEEB N#CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 11547025 RMSHDEGCHUYASD-UHFFFAOYSA-N 285.278 2.180 30 40 CEEB N#Cc1c(C(F)(F)F)nn(-c2ccccc2)c1N 63449 AAMDAAIUTDGNJY-UHFFFAOYSA-N 252.199 2.345 30 40 CEEB C#Cc1ccc(CN[C@@H]2CCCN(c3ncccn3)C2)cc1 12055469 YVHGPBYCYXNYHT-QGZVFWFLSA-N 292.386 2.217 30 40 CEEB N#Cc1nc(Br)cc(Br)c1N 114046655 ZVICGKORJLZTJU-UHFFFAOYSA-N 276.919 2.060 30 40 CEEB CC(C)N(CCOc1cccc(C#N)c1)C[C@H](C)O 69869818 DYAXVLAKHUOASG-ZDUSSCGKSA-N 262.353 2.028 30 40 CEEB C/N=C1/S/C(=C/c2ccc(N(C)C)cc2)C(=O)N1C 408930522 YCZPUXNYFAFFCI-HFCGUZMISA-N 275.377 2.285 30 40 CEEB CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(F)c(C)c2)=[N+]1[O-] 7813385 UCFOJYOOEAUFNI-HNNXBMFYSA-N 294.326 2.222 30 40 CEEB C[C@H]1CCCCN1C(=O)COc1ccccc1C#N 9460238 JUDZMZRPUPNRKN-LBPRGKRZSA-N 258.321 2.338 30 40 CEEB CC(C)CCC(=O)NCC(=O)N[C@@]1(C#N)CCC[C@H](C)C1 96408493 MKTCLGPVWKIXNP-BBRMVZONSA-N 293.411 2.127 30 40 CEEB Cc1ccn(Cc2nc(-c3ccccc3)no2)c(=O)c1C#N 97375730 NFFSSVDGDIVAKO-UHFFFAOYSA-N 292.298 2.127 30 40 CEEB C#C[C@@H](C)OC(=O)C1=Cc2cc(OC)ccc2OC1 88815657 HLKVNVSALFHYES-SNVBAGLBSA-N 258.273 2.036 30 40 CEEB COCc1nc2cc(NC(=O)c3cc(C#N)c[nH]3)ccc2o1 79026160 DRZCPMANLHSIEY-UHFFFAOYSA-N 296.286 2.426 30 40 CEEB N#Cc1nc(-c2cccnc2)oc1NC[C@@H]1CCCO1 35672275 IVGRUPAMTPTZLT-NSHDSACASA-N 270.292 2.199 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)COC 225651755 KWKMDLBBDJXKES-RBSFLKMASA-N 293.388 2.052 30 40 CEEB O/C(=N/CCc1cnc(C2CC2)nc1)[C@@H]1CCCO1 328763450 FSGPFVQHEFGWQJ-LBPRGKRZSA-N 261.325 2.032 30 40 CEEB Cc1nc(C#N)c(C#N)n1Cc1nc(C(F)(F)F)cs1 135475748 UBEWMVRNTXDINR-UHFFFAOYSA-N 297.265 2.458 30 40 CEEB C=CCNC(=O)CNc1cc(C#N)ccc1C(F)(F)F 97096883 GAWHZTDTHUDARJ-UHFFFAOYSA-N 283.253 2.291 30 40 CEEB CCC(O)(CC)CNC(=O)Nc1cccc(C#N)c1 49516935 MYWLMKDZMWTNQB-UHFFFAOYSA-N 261.325 2.231 30 40 CEEB N#Cc1ccc(N=c2[nH]c(C3CCNCC3)cs2)cn1 585291790 CUUNGQCSWONJKT-UHFFFAOYSA-N 285.376 2.042 30 40 CEEB Cc1noc(C2CCN(c3ccc(C#N)cn3)CC2)n1 49321999 HSOFOWRHJWYUIO-UHFFFAOYSA-N 269.308 2.029 30 40 CEEB Cc1cc(C#N)ccc1OCC(=O)NCc1ccco1 58343606 RQWFIMBZQLKMMQ-UHFFFAOYSA-N 270.288 2.155 30 40 CEEB O=C(O)COC(F)(F)[C@@H](F)OC(F)(F)C(F)(F)F 1772820758 FUEFCCQCGLWBJN-VKHMYHEASA-N 292.078 2.148 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C\c2ccccc2OC)C1=O 19797865 VQZBVVMNELUNHB-XFXZXTDPSA-N 287.315 2.046 30 40 CEEB COc1cc(/C=N/NCCC#N)cc(Br)c1O 2749946 HFNNIWQBPXUZQT-VIZOYTHASA-N 298.140 2.000 30 40 CEEB C[C@](C#N)(NC(=O)CNc1ccccc1F)C1CC1 30287406 LRAZOTFCRPEXFB-CQSZACIVSA-N 261.300 2.046 30 40 CEEB N#Cc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1 20094942 RGXPZVJNCLLXCL-UHFFFAOYSA-N 264.288 2.340 30 40 CEEB in-vitro Cc1cc(C)n(-c2ccc(C(=O)N(C)CC#N)cc2)n1 69452691 WKZQBHHDDHXKAY-UHFFFAOYSA-N 268.320 2.085 30 40 CEEB CNC(=O)c1ccc(/C=C/C(=O)c2cccnc2)cc1 32760949 SKBYHCRYFICDJR-RMKNXTFCSA-N 266.300 2.337 30 40 CEEB C#CCNC(=O)[C@@H](C)S[C@H](C)c1nc(CCCC)no1 89954878 YRVYFVIVQHMGJJ-GHMZBOCLSA-N 295.408 2.344 30 40 CEEB CCOC(=O)[C@H](C)[C@@H](C#N)c1nc2ccccc2n1C 12560514 QTQMSQXHEZHWES-GHMZBOCLSA-N 271.320 2.380 30 40 CEEB CNC(=O)c1csc(N/N=C/c2cccc(F)c2)n1 4478086 OMLNMZAXOWFCNM-GIDUJCDVSA-N 278.312 2.088 30 40 CEEB CCCCCC[C@@H](C(=O)/C=C/N(C)C)C(=O)OC 6592011 NHWCNIGZBCXBPJ-IIANPFDCSA-N 255.358 2.390 30 40 CEEB N#CCOc1ccc(Br)cc1[N+](=O)[O-] 83827015 NKVXOQGXFICOPG-UHFFFAOYSA-N 257.043 2.260 30 40 CEEB CN(CCSc1ncc(C#N)c(N)n1)c1ccccc1 95414671 OYARDFMHCSOVEN-UHFFFAOYSA-N 285.376 2.159 30 40 CEEB C/N=C(/NC)N[C@@H](C)c1ccc(OCC2CC2)c(F)c1 95975818 LWVZHHPMAKYJEF-JTQLQIEISA-N 279.359 2.470 30 40 CEEB Cc1ccc(C(=O)OCCNc2ncccc2C#N)o1 78984955 DYOPPPVHEDRCTN-UHFFFAOYSA-N 271.276 2.124 30 40 CEEB C=C[C@H]1CCCCN1CCCN1CCN(C(C)C)CC1 225724102 KUXZOZIOFDEKIP-KRWDZBQOSA-N 279.472 2.443 30 40 CEEB C=CCNC(=O)[C@@H]1CC(=O)N(CC)[C@H]1c1ccccc1C 257290187 QBXQXZOTGMIGEC-ZBFHGGJFSA-N 286.375 2.207 30 40 CEEB C[C@H](C#N)N1CCN(c2cccc(Br)c2)CC1 49895757 QTFYBWKHYFCIEL-LLVKDONJSA-N 294.196 2.483 30 40 CEEB C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1C 71924568 UZYLGCWDBMXBRI-ZIAGYGMSSA-N 285.391 2.437 30 40 CEEB COc1cccc(/C=C/C(=O)C(CN(C)C)CN(C)C)c1 1584696 MRGDKRUSLBXIPN-MDZDMXLPSA-N 290.407 2.017 30 40 CEEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)Nc1nonc1N2 12391374 JXBYZXCRTMUURW-ZDUSSCGKSA-N 298.302 2.361 30 40 CEEB O=S(=O)(OC[C@@H]1C2C[C@@H]3C1[C@@H]3C2)c1ccccc1 1712273 CRFZGIBPMJCQMU-HPVWYWEJSA-N 264.346 2.294 30 40 CEEB COC(=O)c1ccc(/C=C/C2=CC(=O)C=CC2=O)cc1 1857548 NTYYEKMWOOODIR-QPJJXVBHSA-N 268.268 2.121 30 40 CEEB C[C@H](Sc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O 8239360 BWDIOQCFWSSIBB-LURJTMIESA-N 252.251 2.032 30 40 CEEB C=CCN/C(S)=N/N=C\c1cccc(OC)c1OC 5453640 KRZGZVOHZLPSPT-DHDCSXOGSA-N 279.365 2.099 30 40 CEEB CN(CCC#N)C(=O)CCCOCc1ccccc1 69900137 ULVAAQRVBIVCOG-UHFFFAOYSA-N 260.337 2.355 30 40 CEEB COC1=C(O)c2c(O)cc(C)c3c(O)cc(O)c(c23)C1=O 15219808 QAPJKCNKHLDDAK-UHFFFAOYSA-N 288.255 2.334 30 40 CEEB biogenic,in-vitro C=C[C@@H](C)NS(=O)(=O)c1ccc(OCC(F)F)cc1 96009962 IZXYIBIZVFWUDO-SECBINFHSA-N 291.319 2.183 30 40 CEEB Cc1csc(N2CCN(c3ccc(C#N)cn3)C[C@@H]2C)n1 71859484 RJMCBFCBRGIHHD-LBPRGKRZSA-N 299.403 2.433 30 40 CEEB CCc1ccc(S(=O)(=O)Nc2ncccc2C#N)s1 97101380 VWTIQFDMBOIRQR-UHFFFAOYSA-N 293.373 2.378 30 40 CEEB COCCNC(=S)Nc1sc2c(c1C#N)CCCC2 408586833 RQZPESWELWIYHI-UHFFFAOYSA-N 295.433 2.431 30 40 CEEB C=CCn1nc(-c2ccc(OCC)cc2)ccc1=O 38479263 DTBOVDXBCRCWLT-UHFFFAOYSA-N 256.305 2.495 30 40 CEEB CCCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 85556985 WUZYSIYPVGTBQK-UHFFFAOYSA-N 273.336 2.123 30 40 CEEB C=CCO[C@H]1CCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1 96502615 WDRJWBVLHCNNBM-RISCZKNCSA-N 291.395 2.324 30 40 CEEB Oc1ccccc1C=Nn1c(S)nnc1C(F)(F)F 245253871 IEWOTCLDQOULNQ-UHFFFAOYSA-N 288.254 2.173 30 40 CEEB CC(=O)NC1CCN(c2ccc(Cl)cc2C#N)CC1 69698690 ZIPMATCOILCMAL-UHFFFAOYSA-N 277.755 2.317 30 40 CEEB CCCCN/C(=N\CCCOC)NCc1ccco1 72271802 SMFJHDDAKDEHFU-UHFFFAOYSA-N 267.373 2.151 30 40 CEEB N#Cc1ccc(NC[C@H]2CCN(CC(F)(F)F)C2)cn1 148295498 JIUZPDFXRCBVIM-SNVBAGLBSA-N 284.285 2.249 30 40 CEEB Cc1cccc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)c1 6412067 JGXRCQJTLPCTDO-RGEXLXHISA-N 293.330 2.082 30 40 CEEB Cc1ccc(OCc2nnc(SCC#N)n2C)cc1 4167904 IWVVSMGATSAWJC-UHFFFAOYSA-N 274.349 2.318 30 40 CEEB N=C(N)SC1=C(Cl)C(=O)c2ccccc2C1=O 4642950 LGWQJRYHGAZIAB-UHFFFAOYSA-N 266.709 2.143 30 40 CEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1CCCCC1 8300576 MOTXLXROTWHNGX-CWRNSKLLSA-N 274.408 2.027 30 40 CEEB biogenic,in-vitro Cc1cc(CC(=O)N(CCC#N)CC2CCC2)no1 76040773 UGUWFPSRBYLSIL-UHFFFAOYSA-N 261.325 2.068 30 40 CEEB N#Cc1ccccc1CN1CCN(Cc2ccco2)CC1 23467611 KSZMQTZKWDSOBV-UHFFFAOYSA-N 281.359 2.469 30 40 CEEB C#Cc1cccc(NC(=O)c2snnc2CC)c1 12982345 QEVCUFRVLRIMIF-UHFFFAOYSA-N 257.318 2.334 30 40 CEEB C=CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)CC)cc1 48674413 MJIPNVCJMKSKAR-LLVKDONJSA-N 275.352 2.138 30 40 CEEB C=CCN(C(=O)[C@@H]1C[C@H]1c1cnn(C)c1)C1CCCC1 63938617 BHZZPNLMYTYRNK-LSDHHAIUSA-N 273.380 2.481 30 40 CEEB CCOC(=O)c1c(N)c(C#N)cn1Cc1ccc(C)cc1 20594300 JTSSXRBMOUDGTE-UHFFFAOYSA-N 283.331 2.475 30 40 CEEB C[C@@H](NCCOc1ccccc1C#N)[C@@H](C)n1cccn1 69972371 YYPARHJAXIBIEM-ZIAGYGMSSA-N 284.363 2.373 30 40 CEEB COc1ccc(C(=O)/C=C/c2ccnn2C)cc1OC 6827493 MHLFEFSYBSVHGL-AATRIKPKSA-N 272.304 2.333 30 40 CEEB C#CC[C@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1 93097845 RNNBYMJFJVRSSS-AWEZNQCLSA-N 267.325 2.112 30 40 CEEB C=CCNC(=O)Nc1ccccc1-c1nnnn1C(C)C 96010811 NSMXISZDGPWCHM-UHFFFAOYSA-N 286.339 2.229 30 40 CEEB COc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N 19802542 KHVNYTUZWPEALR-UHFFFAOYSA-N 268.251 2.222 30 40 CEEB N#Cc1ccc(/C=C/C(=O)NCc2ccco2)cc1 9530903 AITPVDFROWXBIC-BQYQJAHWSA-N 252.273 2.481 30 40 CEEB C=CCOc1ccccc1C(=O)N[C@H]1CCc2nccn2C1 97197639 XXLQITYNFCNEFY-ZDUSSCGKSA-N 297.358 2.193 30 40 CEEB Cc1csc(CCCN/C(=N\C2CC2)NC2CC2)n1 75127834 SYIGWFIEBHVSGK-UHFFFAOYSA-N 278.425 2.244 30 40 CEEB CN(/C(N)=N/CCCc1nc2c(s1)CCCC2)C1CC1 181475550 JCKSIIUWXGYZEQ-UHFFFAOYSA-N 292.452 2.363 30 40 CEEB N#Cc1nc(Cl)c([N+](=O)[O-])cc1Br 225738601 ZMKCEPJHEDXHHY-UHFFFAOYSA-N 262.450 2.277 30 40 CEEB O=C(NO)c1cc(I)ccc1Cl 226289779 INBRLLQPIJFROG-UHFFFAOYSA-N 297.479 2.064 30 40 CEEB FC(F)Oc1ccc(/C=N/n2cn[nH]c2=S)cc1 6414949 KZIGPWAWOUDSAD-LHHJGKSTSA-N 270.264 2.424 30 40 CEEB Cc1ccc(-c2nc(Cn3cnc(C#N)n3)cs2)o1 32329558 CBYXKGXGEVJOOX-UHFFFAOYSA-N 271.305 2.223 30 40 CEEB C[C@@H]1CN(Cc2cn3ccccc3c2C#N)CCO1 32888365 BDERFESULRGEJD-GFCCVEGCSA-N 255.321 2.032 30 40 CEEB CC(C)c1nccn1CC1CN(c2ncccc2C#N)C1 2087122361 AILLWXLZYFMUHP-UHFFFAOYSA-N 281.363 2.410 30 40 CEEB N#Cc1cccc(N2CCC(Oc3nccs3)CC2)n1 2086882972 IDXVMEIDDPMEQU-UHFFFAOYSA-N 286.360 2.458 30 40 CEEB N#Cc1cccc(CN2CCC[C@H](NC(=O)C3CC3)C2)c1 586065607 OVOAFZDAJZJSLY-INIZCTEOSA-N 283.375 2.049 30 40 CEEB Cc1cc(C)c(S(=O)(=O)N=C2C=CC(=O)C=C2)cc1C 73726 UMPQIPSKCHTQBR-UHFFFAOYSA-N 289.356 2.437 30 40 CEEB CNC(=O)c1cccnc1NCc1ccc(C#N)cc1F 81005974 GPBBKJJAWBWPIW-UHFFFAOYSA-N 284.294 2.064 30 40 CEEB N#CCOc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1 4957237 OMAXHIXSMKLTJD-OAHLLOKOSA-N 279.299 2.443 30 40 CEEB C=CCn1c(CNC(=O)c2ccc(F)cc2)n[nH]c1=S 6562719 FXEQZHKWKOQHAB-UHFFFAOYSA-N 292.339 2.196 30 40 CEEB CC1=C(C)[C@@H]2[C@H]1[C@@H]1C=C[C@@H]2C(C#N)(C#N)C1(C#N)C#N 104282416 INNWBXANGWCYFE-XDQVBPFNSA-N 260.300 2.452 30 40 CEEB C=CCOc1ccc(CNCCOC)cc1OCC 8254470 ICCDBGCLSGQKGN-UHFFFAOYSA-N 265.353 2.386 30 40 CEEB O/N=C1\C[C@H]2[C@@H]3C/C(=N\O)[C@H]4[C@H]5C=C[C@H]6C5C([C@H]34)[C@@H]2[C@H]16 104291369 OVLMSHCCXMWFEX-MYNJEBRRSA-N 270.332 2.227 30 40 CEEB C=C(Br)CN1C(=O)NC(C2CC2)(C2CC2)C1=O 70040211 MMKMAPDKKXHEAD-UHFFFAOYSA-N 299.168 2.006 30 40 CEEB CCOC(=O)C1CCN(c2ccc(C=O)cc2C#N)CC1 63110841 XFOYAZJEZCKFIR-UHFFFAOYSA-N 286.331 2.150 30 40 CEEB in-vitro C/C(=N\N/C(S)=N/C(C)C)c1ccc2c(c1)OCCO2 8774355 UHKXZKYBSUVWRL-MHWRWJLKSA-N 293.392 2.466 30 40 CEEB C=CCNCc1cc(Cl)ccc1OCC(=O)O 62717136 YCQUWIZOPZCOPV-UHFFFAOYSA-N 255.701 2.079 30 40 CEEB COC[C@@](C)(CCO)NCC#Cc1ccc(Cl)cc1 85903529 UEECFGJLDBMXPZ-OAHLLOKOSA-N 281.783 2.069 30 40 CEEB CCN(C[C@H](C)C(=O)OC)c1ncc(C#N)cc1Cl 96473861 WLAIFNFXVDGHIG-VIFPVBQESA-N 281.743 2.242 30 40 CEEB C=CCN1CCCC12CCN(c1ncc(C)cn1)CC2 96159377 RPQASEFZGYKIFM-UHFFFAOYSA-N 272.396 2.406 30 40 CEEB CC(C)[C@H]1CN(S(=O)(=O)CCCCC#N)CCS1 96428750 KKOWYAANWJWJCG-GFCCVEGCSA-N 290.454 2.083 30 40 CEEB C[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)CCCC#N 96492575 QEGIZYAWHFVSBK-UPJWGTAASA-N 270.398 2.273 30 40 CEEB N#CCNC(=O)c1csc(CCc2ccccc2)n1 69878703 AYFPIHNOHLDHPD-UHFFFAOYSA-N 271.345 2.182 30 40 CEEB CCc1nc(CC)n(C[C@H](O)c2ccc(C#N)cc2)n1 92198034 NLQMQIGEIHOKIV-ZDUSSCGKSA-N 270.336 2.008 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1cc(C)ccc1Cl 100965966 QCWDMOBTSQGIJX-WDZFZDKYSA-N 254.669 2.446 30 40 CEEB C=CCOc1ccc(C(=O)Nc2nncs2)cc1 30611582 WZPZLBZRANSYNA-UHFFFAOYSA-N 261.306 2.355 30 40 CEEB N#Cc1cccnc1SCc1nc2ccccc2[nH]c1=O 30822774 ORDNUDVRDSQYAB-UHFFFAOYSA-N 294.339 2.482 30 40 CEEB N#Cc1nn(-c2ccccc2)nc1N1CCCCC1 4110886 MORDGEGZZASYEZ-UHFFFAOYSA-N 253.309 2.129 30 40 CEEB C#CCn1c(C)c(CC)c(=O)n2c3ccccc3nc12 20798329 LJBGSUVJDHPWHJ-UHFFFAOYSA-N 265.316 2.153 30 40 CEEB CCCCCCCCNC(=O)C(=O)NCC(C)C 105660310 MDBGWYJWFKPYFU-UHFFFAOYSA-N 256.390 2.235 30 40 CEEB Cc1ccc(N/C(N)=N\c2nc(=O)c(C)c(C)[nH]2)c(C)c1 13551441 HFOITOKCFJXOCI-UHFFFAOYSA-N 285.351 2.062 30 40 CEEB C=CCSc1nnc(NC(=O)c2cccnc2)s1 21577959 RJCJIJQZOIDVOI-UHFFFAOYSA-N 278.362 2.464 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N 218335711 KSCVHHDWRKWGES-NEPJUHHUSA-N 294.763 2.274 30 40 CEEB Cc1noc(-c2ccc(=O)n(Cc3ccccc3C#N)c2)n1 75165624 XFHVKMSMSRSNKE-UHFFFAOYSA-N 292.298 2.127 30 40 CEEB CC/N=C(/NCc1noc(C)n1)NC1CCC(C)(C)CC1 88964715 APRMQVSSAGHBBF-UHFFFAOYSA-N 293.415 2.402 30 40 CEEB CSC1(CNc2cc(C#N)ccn2)CCOCC1 283974176 ZOAFDMYTXIYPBL-UHFFFAOYSA-N 263.366 2.277 30 40 CEEB O=C1CS/C(=C\C(=O)c2cccc(Cl)c2)N1 100402295 JRGMCBIWDZWFLJ-WZUFQYTHSA-N 253.710 2.227 30 40 CEEB COC(=O)c1cc(/C(C)=N\Cc2ccccc2)c(C)[nH]c1=O 15932260 ANANFJANKFGIRD-WQRHYEAKSA-N 298.342 2.479 30 40 CEEB N/N=C(/C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 16451217 FYFPDRZWLPWODV-DTQAZKPQSA-N 269.260 2.141 30 40 CEEB C=CCNC(=S)N/N=C(/CCC)c1ccccn1 17128185 CTBRLWIPRVINOD-VBKFSLOCSA-N 262.382 2.236 30 40 CEEB COc1cccc([C@@H]2Nc3ccccc3C(=O)N2O)c1O 204448 ALSPBPOXXIUURS-CQSZACIVSA-N 286.287 2.357 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)n1ncnc1N2 67024 VJXFTSOMSWBVRS-CQSZACIVSA-N 284.294 2.439 30 40 CEEB C[C@H]1c2ccsc2CCN1CC(=O)N(C)C(C)(C)C#N 29194533 BRJDKOLTPSIUKX-NSHDSACASA-N 291.420 2.428 30 40 CEEB CC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2)cc1 4129538 AFPZDIYZSWYLEX-UHFFFAOYSA-O 269.324 2.124 30 40 CEEB Cn1c(SCC#N)nnc1-c1cccc([N+](=O)[O-])c1 4966549 KQAPRDNYFWCGHC-UHFFFAOYSA-N 275.293 2.006 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O 6537080 WNWVWIDLNDEJFC-VHSXEESVSA-N 278.333 2.449 30 40 CEEB N#CCC[C@@H](C#N)CN1CCN(Cc2cccs2)CC1 25232283 GZDILCRCFWJNEB-AWEZNQCLSA-N 288.420 2.309 30 40 CEEB C=C(C)CN(CC)C(=O)COc1ccc2c(c1)OCO2 78339639 NTXQIFWCBDLOEJ-UHFFFAOYSA-N 277.320 2.219 30 40 CEEB CN(C)C(=NCCSCc1ccccc1C#N)N(C)C 170908125 QKYKKNPCFSGOLB-UHFFFAOYSA-N 290.436 2.271 30 40 CEEB N#Cc1cc(F)ccc1CN(CCCCO)C1CC1 96421146 ICJZZQXGXCWKLV-UHFFFAOYSA-N 262.328 2.434 30 40 CEEB CN(C)C(=NCCCc1cc(F)cc(F)c1)N(C)C 97032415 LLZYNZQLCFJZHJ-UHFFFAOYSA-N 269.339 2.377 30 40 CEEB O=C(O)C(C(=O)/C=C/c1ccccn1)=C1SCCS1 62716081 GYOXBHLMFOQYFV-SNAWJCMRSA-N 293.369 2.440 30 40 CEEB N#CCNC(=O)CCc1cc(F)ccc1Br 97107272 FBWSWYOXMWSSAO-UHFFFAOYSA-N 285.116 2.161 30 40 CEEB CCC[C@](C)(NC(=O)c1cccc(CC#N)c1)C(=O)O 95969841 MOIDKCPICRATRX-HNNXBMFYSA-N 274.320 2.126 30 40 CEEB C=CCO[C@@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@H]12 96042371 LZUCTNOVXBQNJL-NFAWXSAZSA-N 294.420 2.386 30 40 CEEB C[C@H]1CN(CCCCNc2cnccc2C#N)C[C@H](C)O1 91736640 ZLUKXHSRYHOHCW-KBPBESRZSA-N 288.395 2.255 30 40 CEEB CCOC(=O)[C@H](C)n1ccc(C#C[Si](C)(C)C)n1 675032132 SKKNQFVVCZQCTF-NSHDSACASA-N 264.401 2.236 30 40 CEEB COc1ccc(C#N)cc1CN[C@H](C)C1CCOCC1 95985371 GIGJQXYTAJIIKL-GFCCVEGCSA-N 274.364 2.472 30 40 CEEB CSC(=S)N/N=C/c1ccc(N(C)C)cc1 13682768 NKOZYBZPSHOLOD-XYOKQWHBSA-N 253.396 2.324 30 40 CEEB Cc1cccc(-n2c(=O)[nH]c3cc(C#N)c(C#N)cc32)c1 15080220 OKKINHOXVIVSGU-UHFFFAOYSA-N 274.283 2.371 30 40 CEEB CCCCCCCCCCCC(=O)N1CC(=O)NC(=O)C1 17527461 IDHQZKBICOXDJO-UHFFFAOYSA-N 296.411 2.392 30 40 CEEB CC(C)(C)C(=O)/C=C1\NCCN\C1=C/C(=O)C(C)(C)C 4795064 BPCHZBRAPCMQSF-HWAYABPNSA-N 278.396 2.177 30 40 CEEB O=S(=O)(CCc1ccccc1)/N=C/c1ccco1 66205 ADAAQWDYAFFXOJ-SDNWHVSQSA-N 263.318 2.271 30 40 CEEB COC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C 198727 UNAHYOFZPLPNBB-UHFFFAOYSA-N 271.316 2.234 30 40 CEEB N/C(=N\c1ccc(F)cc1)NC(=O)c1nc2ccccc2o1 4520459 IBGZZABYZUTVIG-UHFFFAOYSA-N 298.277 2.343 30 40 CEEB Cc1cccc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)c1 6785751 RNNDPCSUSLODDH-OVCLIPMQSA-N 298.375 2.456 30 40 CEEB CN/C(N)=N/C[C@@H](c1cccs1)N1CCC(C)CC1 72280324 PAJHYVXYQQHUDW-LBPRGKRZSA-N 280.441 2.055 30 40 CEEB CN(Cc1ccc(N)nc1)c1cc(C#N)ccc1[N+](=O)[O-] 195572336 MZKPILRWLJXPCR-UHFFFAOYSA-N 283.291 2.080 30 40 CEEB Cc1ccc(C)c(COc2nn(C)c(N)c2C#N)c1 225829475 CEGSMUQDJVSOHB-UHFFFAOYSA-N 256.309 2.070 30 40 CEEB C[C@@H](CN(C)c1ccc(Cl)cc1C#N)C(=O)O 52856359 YKYDCILXKPAUDT-QMMMGPOBSA-N 252.701 2.369 30 40 CEEB Cc1oc(-c2ccsc2)nc1CC(=O)N[C@H](C)C#N 69452664 WYCWZUDQNGLJJB-MRVPVSSYSA-N 275.333 2.282 30 40 CEEB C#CCCCCNC(=O)[C@H](C)N1[C@H](C)CC[C@H]1C 95412758 WTRYTKPRKBFTPW-MCIONIFRSA-N 250.386 2.167 30 40 CEEB Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@@H]1O[C@]1(C)C2 1534690823 JMTRGEQIPURVBY-BSLXNSKLSA-N 262.305 2.422 30 40 CEEB C=CCNC(=O)c1ccnc(-c2scnc2C)c1 205691600 VYWAGVMUHPAZTC-UHFFFAOYSA-N 259.334 2.429 30 40 CEEB N#C[C@]12CCCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2N 19168898 DJHOEOZXGCGNIG-PYHGIMPFSA-N 258.369 2.471 30 40 CEEB CC/C(=N\O)c1ccc(OC[C@H](O)CC)cc1O 5468933 USWKTSJYPWKYPI-MPJCXMIRSA-N 253.298 2.130 30 40 CEEB Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12 4130318 HATGGZFNSXEADY-UHFFFAOYSA-N 266.348 2.167 30 40 CEEB C=C1CCN(C(=O)c2ccc(C(=O)O)s2)CC1 263303619 VFWRCRFWJYAJKF-UHFFFAOYSA-N 251.307 2.239 30 40 CEEB CC[C@H]1CO[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1 1565550922 IAIFUTCBPULLFI-CZUORRHYSA-N 276.380 2.488 30 40 CEEB CC(=O)c1cc(C#N)c(N2C[C@H](C)O[C@@H](C)C2)nc1C 20219163 VXNPUBDUCLMYPK-UWVGGRQHSA-N 273.336 2.078 30 40 CEEB CCN(CC)CCOC(=O)[C@H]1O[C@H]1c1ccccc1 1691397 BQITUCOPGKNCRG-KBPBESRZSA-N 263.337 2.012 30 40 CEEB O=C1C2=C(C(=O)c3ccccc31)C(=O)[C@H]1CC=CC[C@@H]1C2=O 104153706 FJROJMWUOIHKRB-RYUDHWBXSA-N 292.290 2.096 30 40 CEEB N#C[C@@H](C(=O)c1ccccc1Cl)C(=O)N1CCCC1 103502530 OCIKDZSGQXXUEB-NSHDSACASA-N 276.723 2.285 30 40 CEEB CCc1ccccc1N1C[C@H](/C(O)=N/c2ncn[nH]2)CC1=O 23143000 RJWIPZGITLWTNY-LLVKDONJSA-N 299.334 2.008 30 40 CEEB COc1ccccc1[C@H](C)N(C)CC(=O)N(C)CCC#N 47886397 CSGQRRUINMNHJF-ZDUSSCGKSA-N 289.379 2.060 30 40 CEEB COC(=O)/C(=N/Nc1ccc(C(F)(F)F)cc1)C(C)=O 105250482 BHWVADAQUPZDFE-LICLKQGHSA-N 288.225 2.235 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1 57180080 HELVIOMJSUAOPS-UHFFFAOYSA-N 297.358 2.288 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1ccncc1[N+](=O)[O-] 96004884 OHNOLMAKYZNAAA-UHFFFAOYSA-N 264.285 2.420 30 40 CEEB N#CCN(C(=O)CCCOc1ccccc1F)C1CC1 58330858 FCBIMABILCWXDV-UHFFFAOYSA-N 276.311 2.499 30 40 CEEB CN(C[C@@H]1COc2ccccc2O1)c1ccc(C#N)cn1 12803882 JWHCWUJBGHQSII-CYBMUJFWSA-N 281.315 2.229 30 40 CEEB Cc1ccc(C)c(C(=O)O/N=C(\N)c2cccnc2)c1 13957762 YKCSPIPDJNFQJS-UHFFFAOYSA-N 269.304 2.176 30 40 CEEB N#Cc1cnc2c(/N=N/c3ccccc3)c(N)nn2c1N 4419223 HTTFADRAVXJWHH-VHEBQXMUSA-N 278.279 2.181 30 40 CEEB N#Cc1ccc2nc(NCCn3ccnc3)ccc2c1 97115219 PYPUYCDIJOPDLP-UHFFFAOYSA-N 263.304 2.415 30 40 CEEB C#CCNC(=O)N1CCO[C@@H](c2ccccc2Cl)C1 78441078 TWFNIXIKSIZBTH-CYBMUJFWSA-N 278.739 2.056 30 40 CEEB C=CCSCC(=O)Nc1cnc2ccccc2n1 79549781 VWPXAIMJOICLPR-UHFFFAOYSA-N 259.334 2.488 30 40 CEEB Cc1ccc(C#N)cc1S(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1C 79355795 NLPGEPFULXIZDV-MWLCHTKSSA-N 278.333 2.168 30 40 CEEB CC/N=C1\S/C(=C\c2ccncc2)C(=O)N1CC 39858925 XNPUWXWJPAMMSD-CLHOCLAASA-N 261.350 2.394 30 40 CEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3ccoc3)[C@H]2C1 253373896 KMXMSPOJXWFPNB-QEJZJMRPSA-N 291.347 2.102 30 40 CEEB C#CC[C@H](C)NC(=O)NC[C@H](O)c1cc(C)cc(C)c1 252484771 GHBRYYHZGCEROS-ZFWWWQNUSA-N 274.364 2.048 30 40 CEEB CNC(=S)N/N=C(\C)c1ccc(Cl)c([N+](=O)[O-])c1 6674455 VGYGYRDUMHLNCF-AWNIVKPZSA-N 286.744 2.066 30 40 CEEB C=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OC)=C1C 32812695 DIONQLJGBAAPEA-GFCCVEGCSA-N 292.360 2.447 30 40 CEEB C[C@H]1CCCCN1C(=O)CN(C)Cc1cccc(C#N)c1 46856579 BXMPVHPHDJLTBS-AWEZNQCLSA-N 285.391 2.391 30 40 CEEB CC(C)NC(=O)[C@H](C#N)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106867697 JOBROYNCWDNNOF-ZDEQEGDKSA-N 262.353 2.046 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@@H]2C[C@@H](C)OC2=O)n1 12545312 XUGNRAJCFMUCHR-MWLCHTKSSA-N 262.334 2.366 30 40 CEEB CCCCCCCCCCS(=O)(=O)N(C)CC(=O)O 100922020 KYZKUDFZPPWZGT-UHFFFAOYSA-N 293.429 2.473 30 40 CEEB Cn1ncc2c(Oc3ccc(C#N)cc3)ncnc21 12757162 WBIKYJQOKUOZMQ-UHFFFAOYSA-N 251.249 2.027 30 40 CEEB C=CCNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 6430640 SFSJBTVQAFPBFH-UHFFFAOYSA-N 288.391 2.406 30 40 CEEB CC(C)NC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 4691618 LQBKWQCTMWVATF-UHFFFAOYSA-N 285.391 2.295 30 40 CEEB COc1ccc(CNC(=O)C#Cc2ccccc2)cc1O 89459735 SHAFNOLIZZTUBQ-UHFFFAOYSA-N 281.311 2.069 30 40 CEEB N#CCN(CC(N)=O)Cc1ccc(-c2ccccc2)cc1 53642131 OGXNOPFPIAXZSQ-UHFFFAOYSA-N 279.343 2.164 30 40 CEEB N#Cc1ccc(Cn2nnc(-c3ccccc3)n2)cc1 8519156 RXWQTUNTGFCRBA-UHFFFAOYSA-N 261.288 2.260 30 40 CEEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1 32077 LOYFVBICOZAOPI-FRKPEAEDSA-N 283.247 2.329 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 4165337 BRDPNLKTJYXCLI-CUFDPUGPSA-N 278.311 2.260 30 40 CEEB O=C(NO)c1cccc2c1-c1ccccc1/C2=N/O 102435868 XVQZBUJVYWWTSD-SQFISAMPSA-N 254.245 2.013 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@]23O[C@]12[C@@H]1C[C@@H]3C=C1C 101047678 FOJDWZCGGMTIOG-ISGYEWALSA-N 298.338 2.432 30 40 CEEB CN(C)N/C(=C\C(=O)C(F)(F)F)c1ccccc1 101452174 MQBGPCSZMOCVRI-NTMALXAHSA-N 258.243 2.225 30 40 CEEB CCCCCCCCCCS(=O)(=O)NCC(=O)O 100921998 FHWHIXSZDVOLCW-UHFFFAOYSA-N 279.402 2.131 30 40 CEEB Cc1ccc(C2=[N+]([O-])[C@@]3(CCCCC3=O)N(O)C2(C)C)o1 2379308 RIAGCESFLSGXGX-HNNXBMFYSA-N 292.335 2.210 30 40 CEEB CCCCNC(=S)N(C)/N=C/c1ccc(O)cc1 3338924 PPLPFQBSDIHKML-XNTDXEJSSA-N 265.382 2.333 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccccn1 13127373 AXINRORZJNPDMX-CQSZACIVSA-N 295.346 2.331 30 40 CEEB CC1(C)C[C@@]2(C)Oc3cc(C#N)c(C#N)cc3N2C(=S)N1 66087409 BGMXJVZJTQUUDP-OAHLLOKOSA-N 298.371 2.402 30 40 CEEB C=CCN1CCC(NC(=O)c2cc(C)oc2C)CC1 96182319 GVNOHVVPHKLECN-UHFFFAOYSA-N 262.353 2.277 30 40 CEEB C=CCN1CCC(NC(=O)c2ccc(OCC)cc2)CC1 96182332 SFQWTVIDUZRYJT-UHFFFAOYSA-N 288.391 2.466 30 40 CEEB CS(=O)(=O)/N=C(\O)c1ccccc1Oc1cccnc1 52367760 SEDPLQFDGWZAGE-UHFFFAOYSA-N 292.316 2.138 30 40 CEEB N#Cc1ccc(OCCN2CCC[C@@H](N3CCCC3)C2)cc1 65591959 VVXCAGAVBLJDEE-QGZVFWFLSA-N 299.418 2.497 30 40 CEEB N#Cc1ccc(N2CCN(Cc3ccccc3)CC2)c(N)c1 98149338 XCLRRIXPHWPEEQ-UHFFFAOYSA-N 292.386 2.463 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Cl)=C2)cc1 207189 BLEIWVZJFAVCGF-XNTDXEJSSA-N 295.747 2.386 30 40 CEEB OCCOC(F)(F)[C@@H](F)OC(F)(F)C(F)(F)F 139951184 BZCFDUZNFMLFAY-VKHMYHEASA-N 278.095 2.055 30 40 CEEB Cc1ccccc1[C@]12O[C@@]1(OC=O)c1ccccc1C2=O 501384 XBMODHMEKCNCLS-SJORKVTESA-N 280.279 2.443 30 40 CEEB C=C1C[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)OC)C1 101781039 XMBXQXTXVMETJK-NXEZZACHSA-N 255.314 2.019 30 40 CEEB CCOc1ccccc1/C=N/Nc1ocnc1C#N 26533105 JDUOXMYZYLLXTD-LZYBPNLTSA-N 256.265 2.391 30 40 CEEB N#Cc1ccc(C(=O)NCCn2cnc3ccccc32)cc1 58194098 JETDYVJPCVZHEE-UHFFFAOYSA-N 290.326 2.338 30 40 CEEB O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N\O)o2)c1 409005572 FHTAKYAYJYGOPF-NSIKDUERSA-N 275.216 2.151 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc(OC)nc2)c1 12896877 XCGLCMATEDSUQJ-UHFFFAOYSA-N 252.273 2.324 30 40 CEEB N#Cc1c(Cl)nsc1NCc1nnc2n1CCCC2 92612013 STJAJKAMXZXFAE-UHFFFAOYSA-N 294.771 2.208 30 40 CEEB Cc1cc(N/N=C/c2ccccc2)nc(N2CCOCC2)n1 4811324 BBQZJDQEXXHKQX-SFQUDFHCSA-N 297.362 2.068 30 40 CEEB C#CCOc1ccccc1OC(=O)Cc1c(C)noc1C 71884503 WSBLFROMNKYFRC-UHFFFAOYSA-N 285.299 2.452 30 40 CEEB C#C[C@H](C)OC(=O)C[C@@H](NC(C)=O)c1ccc(C)cc1 71921496 OCHUCFAWBBNZKI-SWLSCSKDSA-N 273.332 2.127 30 40 CEEB C=CCNC(=O)C(=O)NC1CCC(C(C)(C)C)CC1 408708114 OEWRYJKUXPORFF-UHFFFAOYSA-N 266.385 2.010 30 40 CEEB C#CCOC(=O)c1ccc(-c2ccc(OC)c(N)c2)o1 73640388 FYTFWGMSDSWDHY-UHFFFAOYSA-N 271.272 2.327 30 40 CEEB CN(CCOC(=O)c1cccc(C#N)c1)CC(F)(F)F 96442308 UUBRYJQYMFCMOI-UHFFFAOYSA-N 286.253 2.209 30 40 CEEB CC(C)(C)OC(=O)N1CC(C#N)(NCc2ccccc2)C1 92594919 RLEXHLHYWLERGR-UHFFFAOYSA-N 287.363 2.289 30 40 CEEB CC(=O)c1cc(C(=O)[C@H](C#N)c2ccccn2)n(C)c1 49456718 GMWFTFBFRPPIJT-GFCCVEGCSA-N 267.288 2.113 30 40 CEEB Cc1nn(C)c(C)c1/C=C(/C(=O)C(C)(C)C)n1cncn1 13119721 RQUZPEMCOHIPEU-QPEQYQDCSA-N 287.367 2.242 30 40 CEEB CC1(C)CCC[C@](C)(C#CCN2CCOCC2)O1 19933814 GURVJFZGQHVCSY-OAHLLOKOSA-N 251.370 2.060 30 40 CEEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)C[C@H](C)O1 32888183 DALPITSYAVTYSV-STQMWFEESA-N 269.348 2.420 30 40 CEEB C=C(C)C(=O)N1CC[C@@H]2C[C@@]21C(=O)Nc1cccc(F)c1 2056224093 RAPGFJKCOSSFHN-BZNIZROVSA-N 288.322 2.331 30 40 CEEB CCCC[C@@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3167804 ZOTYXFIKHGOFFF-NVXWUHKLSA-N 289.375 2.022 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1ccco1)CCO2 107720673 MLOZZLFVHSIPRU-RBSFLKMASA-N 263.337 2.214 30 40 CEEB CNC(=O)c1ccc(CN(CC#N)Cc2ccco2)cc1 25947672 KXGQVICXUGKDKD-UHFFFAOYSA-N 283.331 2.165 30 40 CEEB N#Cc1c(O)nc(S)nc1-c1c[nH]c2ccccc12 100015185 CQNUSZOZYPAWDL-UHFFFAOYSA-N 268.301 2.491 30 40 CEEB Cc1cc(C)n(C[C@@H](C)C/N=C(/N)N2CCC[C@@H](C)C2)n1 104174910 NBAGXEICXVVNDH-OLZOCXBDSA-N 291.443 2.183 30 40 CEEB C[C@@]12OCC(C#N)(C#N)[C@](C#N)(C(=N)O1)[C@H]2c1ccccc1 100999929 BAXNSEMIVSSOBB-BJJXKVORSA-N 292.298 2.068 30 40 CEEB N#Cc1ccc(N(Cc2ccc(C(N)=O)cc2)C2CC2)nc1 36394020 ZODQDSARDAODHW-UHFFFAOYSA-N 292.342 2.221 30 40 CEEB N#Cc1ncn(Cc2ccc(C(F)(F)F)cc2)n1 14144362 WBPAGKCDYRSQJY-UHFFFAOYSA-N 252.199 2.217 30 40 CEEB C[C@@H](Sc1nncs1)C(=O)NC1(C#N)CCCCC1 7194878 YTXDBEDZTAFUIT-SECBINFHSA-N 296.421 2.361 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)Cc1ccccc1 7785484 NJSQTRVDDSHZNM-UHFFFAOYSA-N 271.364 2.071 30 40 CEEB Cc1cc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)no1 7931109 IJHCGJLRDOCVKF-NSHDSACASA-N 286.287 2.365 30 40 CEEB N#Cc1ccc(F)cc1Cn1nc(C(F)(F)F)ccc1=O 95974166 QBKOXIUXSBSZMT-UHFFFAOYSA-N 297.211 2.321 30 40 CEEB CCn1c(C)c(/C=N/NC(N)=S)c2ccccc21 33743604 RQXBARXJJMVGQV-OVCLIPMQSA-N 260.366 2.137 30 40 CEEB N#Cc1ccc(Br)cc1OC[C@H]1CO1 71613700 RQSSDFHOPMEILV-SECBINFHSA-N 254.083 2.098 30 40 CEEB N#Cc1nccnc1N1CCc2c(F)ccc(F)c2C1 84488998 NAWNLJQPBYUFIJ-UHFFFAOYSA-N 272.258 2.189 30 40 CEEB Cn1c(CCCNc2nccnc2C#N)nc2ccccc21 80760431 PYLUONNUAQPCRN-UHFFFAOYSA-N 292.346 2.280 30 40 CEEB CCOC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 199487972 KRWRRTFBFRDNCD-UHFFFAOYSA-N 282.170 2.224 30 40 CEEB CCCN(C)S(=O)(=O)/N=C(\O)CCc1ccsc1 96482955 FMHIHCTYCNSVAF-UHFFFAOYSA-N 290.410 2.224 30 40 CEEB CCOC(=O)/N=C(\N)Nc1nc2ccccc2s1 13539979 ZELFANKHJXEMGR-UHFFFAOYSA-N 264.310 2.179 30 40 CEEB CCn1cc(CN(C)C(=O)c2cccc(C#N)c2)cn1 28222053 CNHAPVPHGYHVLW-UHFFFAOYSA-N 268.320 2.047 30 40 CEEB CC1(C)OB(C2=N[C@H]([C@@H]3CCCCO3)N=C2)OC1(C)C 584578821 NZNPITNHSIZLDS-CMPLNLGQSA-N 278.161 2.038 30 40 CEEB C=CCN1C(=O)/C(=C/C=C/Nc2ccccc2)C(=O)N=C1O 8994627 QRTMCECGDOUPPM-LMZONGNASA-N 297.314 2.007 30 40 CEEB O=C(/C=C/NCc1cccnc1)C(F)(F)C(F)(F)F 100405321 GLLRGLUPTUWXOM-HWKANZROSA-N 280.196 2.452 30 40 CEEB N#Cc1nccnc1Oc1cncc(Br)c1 70486692 DUVYZJFBUINNCM-UHFFFAOYSA-N 277.081 2.298 30 40 CEEB C#CCN[C@H]1CCOc2ccc(Br)cc21 37184913 ZFTAODXBBWCGTN-NSHDSACASA-N 266.138 2.496 30 40 CEEB in-vitro C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1nccs1)CCO2 107720689 NHSOZGFWXNCVCK-BZPMIXESSA-N 280.393 2.078 30 40 CEEB C/N=C1/S/C(=C\c2ccc(C)c([N+](=O)[O-])c2)C(=O)N1C 59104853 GRCPZSYNKSLUAW-UKCOVKCYSA-N 291.332 2.435 30 40 CEEB CCN(CCNC(=O)Nc1ccc(C#N)cc1)C1CC1 58247432 PVNPFCMNUUYBLO-UHFFFAOYSA-N 272.352 2.164 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)c1 12855584 ZKTOKWAPLFYVSP-UHFFFAOYSA-N 292.294 2.251 30 40 CEEB C=CCOc1ccc(CNCCn2cccn2)cc1 48449633 GYRRXOLQDBSCKS-UHFFFAOYSA-N 257.337 2.238 30 40 CEEB CCCCCCCCNC(=O)C(=O)N[C@H](C)CC 408707354 NGXCDQBLNKGEAU-GFCCVEGCSA-N 256.390 2.378 30 40 CEEB C[C@@H](C#N)Sc1nnc(-c2ccc3c(c2)OCO3)o1 5018641 LZDZIZMRRPIDMZ-ZETCQYMHSA-N 275.289 2.469 30 40 CEEB C=CCN/C(S)=N/N=C\c1ccccc1OCC 5453757 UFGQSDPENQFGSS-GDNBJRDFSA-N 263.366 2.481 30 40 CEEB C=CCCOC(=O)[C@@H](C)NC(=O)CC1CCCC1 84098953 BFKRIEIVBLDXPH-LLVKDONJSA-N 253.342 2.191 30 40 CEEB Cc1ccc(C)c(S(=O)(=O)CCN(C)C[C@H](C)C#N)c1 71824956 GPVPNGCEGLALPY-CYBMUJFWSA-N 294.420 2.169 30 40 CEEB Cc1noc(CCNc2snc(Cl)c2C#N)n1 71899476 LXSPGRNJIOIBMP-UHFFFAOYSA-N 269.717 2.014 30 40 CEEB CC#CCN(c1ccccc1F)S(=O)(=O)CC 97144639 HECIIKLXUZROSN-UHFFFAOYSA-N 255.314 2.005 30 40 CEEB N#Cc1ccc([C@H]2NC3(CCCC3)C(=O)N2CC2CC2)o1 95408351 FCAPFHNBNLCIGJ-AWEZNQCLSA-N 285.347 2.304 30 40 CEEB CCC1=C(C)C(=O)[C@@H](C)C[C@@]12C(=O)CC[C@H]2C(=O)O 77257442 LFDLVXYMKUPPOT-PEGZWESCSA-N 264.321 2.372 30 40 CEEB biogenic,in-vitro C[C@@H](NCCOc1cccc(C#N)c1)C1CCOCC1 96492051 KSUIFAVQVXNHCT-CYBMUJFWSA-N 274.364 2.342 30 40 CEEB COc1cc(OC)cc(C2(C#N)CCN(C)CC2)c1 1577602 HQXSFHZYGCXGAO-UHFFFAOYSA-N 260.337 2.191 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@H](C(=O)CC#N)C(F)(F)C1 309829152 FRGLVQCREUXDSL-SECBINFHSA-N 288.294 2.361 30 40 CEEB C=CCNc1nc(C(=O)O[C@@H]2CCCCC2=O)cs1 5040304 MGTBLKVEYYVLRH-LLVKDONJSA-N 280.349 2.410 30 40 CEEB C=CCNC(=O)Nc1nnc(Cc2ccc(F)cc2)o1 38551206 HTNFTUCOJQKAQR-UHFFFAOYSA-N 276.271 2.107 30 40 CEEB N#Cc1ccc(NC[C@@H]2COc3ccccc3O2)nc1 40480045 NRJRNIUPUZOGOL-GFCCVEGCSA-N 267.288 2.205 30 40 CEEB CN(C(=O)[C@H](C#N)C(=O)c1ccoc1)c1ccccc1 101093426 VYTWWJYOJPHPQS-CYBMUJFWSA-N 268.272 2.265 30 40 CEEB C[C@@H]1C(=O)N(C[C@@H](C#N)CCC#N)C(=O)N1c1ccccc1 22096315 PXTQBHDCCOXHFM-CHWSQXEVSA-N 296.330 2.287 30 40 CEEB Cc1ccccc1CC(=O)[C@@H](C#N)C(=O)Nc1ccccn1 104055805 MBZLSHQVSJSRGT-CQSZACIVSA-N 293.326 2.280 30 40 CEEB C=CCNC(=O)[C@@H](C)Nc1ccc(NC(=O)OCC)cc1 56158615 BSVZEYRFFRSYLI-LLVKDONJSA-N 291.351 2.358 30 40 CEEB O=C(C[N+]1(Cc2ccccc2)CCCC1)N1CCCC1 2285067 BOHMAVIXDGSPCQ-UHFFFAOYSA-N 273.400 2.420 30 40 CEEB N#Cc1ccccc1OCc1nnnn1Cc1ccccc1 11216810 LFEIRFQSLWZCIQ-UHFFFAOYSA-N 291.314 2.172 30 40 CEEB CS[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(C)s1 48518242 NJUBRWKFCRNTGP-ZETCQYMHSA-N 279.408 2.453 30 40 CEEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(F)cc1 409352195 ZEQHUQNXLMCJDU-UHFFFAOYSA-N 283.262 2.123 30 40 CEEB Cc1nnc(=O)[nH]c1N/N=C/c1c(Cl)cccc1Cl 3946796 FPJNFTQTJMQWPD-LHHJGKSTSA-N 298.133 2.226 30 40 CEEB C[C@@H](Oc1ccccc1C#N)C(=O)N1CCCSCC1 71824205 OWMIVRHMRXZOPM-GFCCVEGCSA-N 290.388 2.291 30 40 CEEB CCN(CC)[C@H](CNC(=O)C(C)(C)C#N)CC(C)C 71903962 ZUCFRRBQBSJLFV-ZDUSSCGKSA-N 267.417 2.409 30 40 CEEB CCCCCN1CC(=O)N[C@@H]1c1cc(C#N)cs1 97052872 HFZDFAHHFLPBRI-ZDUSSCGKSA-N 263.366 2.240 30 40 CEEB C#CCOC(=O)c1ccc(OC)c(OCc2cccnc2)c1 216843834 KPQWTONJNLXWAW-UHFFFAOYSA-N 297.310 2.459 30 40 CEEB COc1cc(I)c(OC)c(C#N)c1 225288780 LKIPVLQNDDLGSH-UHFFFAOYSA-N 289.072 2.180 30 40 CEEB Cc1cccc(C(=O)ON2C(=O)c3ccccc3C2=O)c1 98044796 QARWNZWXLPRKIM-UHFFFAOYSA-N 281.267 2.363 30 40 CEEB Cc1ccc([C@H]2OCCC[C@@H]2C(=O)NCC#N)cc1 98013902 UKLQPQZPMIRFTA-UONOGXRCSA-N 258.321 2.103 30 40 CEEB C=CCn1ccn(-c2ccc(C)c(Cl)c2)c(=O)c1=O 1888879572 KKFSVKQZZCSBJK-UHFFFAOYSA-N 276.723 2.147 30 40 CEEB N#CCSCC(=O)NC12CC3CC(CC(C3)C1)C2 32633074 ZTFYOZZXLLPVPV-UHFFFAOYSA-N 264.394 2.328 30 40 CEEB N#Cc1ccc(N2CCC(Oc3nccs3)CC2)cn1 2086860435 UOVWKIAUADWOMK-UHFFFAOYSA-N 286.360 2.458 30 40 CEEB C=C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCC 2541706 MUWAMLYKLZSGPE-TVQRCGJNSA-N 255.314 2.019 30 40 CEEB N#Cc1ccccc1NC(=S)NC(=O)c1ccco1 267107 XYFZIAYZPGZCCY-UHFFFAOYSA-N 271.301 2.278 30 40 CEEB C[C@H]1CN(CCOc2cccc(C#N)c2)[C@@H](C)CO1 106082357 LWGBDWPMDGCLRC-STQMWFEESA-N 260.337 2.046 30 40 CEEB CN1C(=O)/C(=N\Nc2ccc(C(=O)O)cc2)c2ccccc21 12550443 SBUJDNMCBCFQQJ-JXAWBTAJSA-N 295.298 2.177 30 40 CEEB Cn1c(N/N=C/c2cccnc2)nc2ccccc21 5072023 NRPGHBMYRBVXFU-MHWRWJLKSA-N 251.293 2.414 30 40 CEEB Cc1noc(N)c1C(=O)OCc1cn2ccccc2c1C#N 14903050 NOGZJUXKHAIYKN-UHFFFAOYSA-N 296.286 2.047 30 40 CEEB Cn1cc(/C=C\C(=O)c2ccc3c(c2)OCO3)cn1 6828151 BEKDDKHOGOQOMW-RQOWECAXSA-N 256.261 2.045 30 40 CEEB N#Cc1cccc(NC(=O)N[C@H]2CCCc3cn[nH]c32)c1 95967441 QIMVXZZXIAMTDN-ZDUSSCGKSA-N 281.319 2.480 30 40 CEEB C=CCOc1ccc(CNCCCC(=O)O)cc1OC 62717930 IDIKZUQGVDCAAQ-UHFFFAOYSA-N 279.336 2.214 30 40 CEEB C=C[C@@H](C)OC(=O)c1ccccc1Cn1cncn1 187611867 FGLUXHZPVGGNSO-LLVKDONJSA-N 257.293 2.058 30 40 CEEB C=CCOc1ccc(NC(=S)NCCN(C)C)cc1 225404461 RMEAHLKXELGNNW-UHFFFAOYSA-N 279.409 2.099 30 40 CEEB COc1cccc(/C=N/N2C(=O)c3ccccc3C2=O)c1 3153840 XQZAQDLKUMZXTG-LICLKQGHSA-N 280.283 2.325 30 40 CEEB C#C[C@@](C)(CC)OC[C@@H](O)CN1C[C@@H](C)C[C@@H](C)C1 12421390 MQWLVIZKUISFFO-FZKCQIBNSA-N 267.413 2.144 30 40 CEEB CCOc1ccccc1/C=N\N1C(=O)CSC1=S 16922681 UGMSTQJMUHQTPK-QPEQYQDCSA-N 280.374 2.280 30 40 CEEB N#Cc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1 17193639 KBRNZKWJBFGPFW-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB N#CCSCC(=O)NC1CCC(C(F)(F)F)CC1 40091029 PZEDKASUYQQMAX-UHFFFAOYSA-N 280.315 2.480 30 40 CEEB Cc1[nH]c(/N=C(\N)Nc2ccc(Cl)cc2)nc(=O)c1C 20064256 MRPZSGIWGHKYFH-UHFFFAOYSA-N 291.742 2.098 30 40 CEEB N#Cc1ccccc1CN1C(=O)c2ccccc2C1=O 69422 WNDRLQVACLZPRI-UHFFFAOYSA-N 262.268 2.354 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1CCCC[C@@H]1C 28295237 IMVACYFJLOJCNW-UONOGXRCSA-N 253.386 2.040 30 40 CEEB Cn1ncc(C#N)c1NC(=O)/C=C/c1ccc(F)cc1 12871290 NRXOKAMEIYONLY-QPJJXVBHSA-N 270.267 2.083 30 40 CEEB Cn1cc([C@H]2OCC[C@H]2CNCc2ccc(C#N)cc2)cn1 89755293 JZIXMIKIBNEGMY-RDJZCZTQSA-N 296.374 2.159 30 40 CEEB CCc1cc(C#N)n(Cc2ccc(C(=O)OC)o2)c1 78405019 TUQYYMUGKRTWFV-UHFFFAOYSA-N 258.277 2.350 30 40 CEEB CCCCOc1c(N)cc(C#N)n1CCOCC 225874607 BCGXUVOHPOYKBG-UHFFFAOYSA-N 251.330 2.157 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(OC)cc1 96184370 CNIARUGTOSULGG-JKSUJKDBSA-N 286.375 2.170 30 40 CEEB N#C[C@@H](Cc1ccc(Br)cc1F)C(=O)O 585656299 AFJAMCOSCXBXPY-SSDOTTSWSA-N 272.073 2.355 30 40 CEEB N#CCN(CC(=O)N1CCCCCC1)Cc1ccccc1 69654222 XWLQFMGTJRWKAM-UHFFFAOYSA-N 285.391 2.415 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2O)cc1 32137 AIOFIJOAQUYOST-XNTDXEJSSA-N 290.344 2.013 30 40 CEEB O=C(Nc1ccc2c(c1)OCO2)O/N=C\c1ccccn1 5022031 SYJZGDIQJIDGDL-PXNMLYILSA-N 285.259 2.393 30 40 CEEB N#Cc1n[nH]c2cc([N+](=O)[O-])cc(Br)c12 14983037 BWPLCIKGEAWQIL-UHFFFAOYSA-N 267.042 2.105 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC[C@H](CO)C1 70218019 ATPUKFWBZHZRAV-LBPRGKRZSA-N 267.332 2.315 30 40 CEEB C=CCOC(=O)CCC(CCC(=O)OCC=C)C(C)=O 4801811 GTQXENXHBBNKCM-UHFFFAOYSA-N 282.336 2.210 30 40 CEEB COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)c1 4901617 BVZXGSFZQMYVJO-ZDUSSCGKSA-N 299.282 2.154 30 40 CEEB CC(=O)[C@@H](C)/C(C)=N/CC/N=C(\C)[C@@H](C)C(C)=O 104219617 APBXBAKAIRYGNE-XVAMWFJXSA-N 252.358 2.358 30 40 CEEB Cc1c(C(N)=O)sc(NC(=O)C2CCCC2)c1C#N 1002457 XDEOGFZJGQHKME-UHFFFAOYSA-N 277.349 2.156 30 40 CEEB CCN1CCC[C@H]1CN(CCC#N)Cc1ccncc1 78788262 DWNMXNIWYUPYHT-INIZCTEOSA-N 272.396 2.282 30 40 CEEB N#Cc1cccnc1NCc1ccc(C(=O)NC2CC2)cc1 58159268 TWHDUDCORCREOC-UHFFFAOYSA-N 292.342 2.458 30 40 CEEB N#Cc1cnn(C(=O)c2ccc(SC(F)F)cc2)c1N 58406713 RMJIKWLALGZPRY-UHFFFAOYSA-N 294.286 2.340 30 40 CEEB N#Cc1cccc(NC(=O)COC(=O)c2ccc(O)cc2)c1 5694281 DYNHCWRTHCCMAV-UHFFFAOYSA-N 296.282 2.059 30 40 CEEB CCOCCS[C@@H]1CCN(c2sccc2C#N)C1=O 83095775 WIJXPRRGAPPDIK-LLVKDONJSA-N 296.417 2.495 30 40 CEEB CCOCCCN/C(=N/C)NCc1sccc1C 73481885 CFKVDOVPZFHNAK-UHFFFAOYSA-N 269.414 2.148 30 40 CEEB C#CCOCCC(=O)[C@@H](C#N)c1ccc2ccccc2n1 89261828 RQUUGGPAXHDHEZ-AWEZNQCLSA-N 278.311 2.451 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1cc(C(N)=O)ccc1F 171526861 PIVMUUAQVUULII-UHFFFAOYSA-N 279.315 2.355 30 40 CEEB C=CCOc1ccc(Br)nc1C(=O)O 218312856 UCQLXNKAYLQOBX-UHFFFAOYSA-N 258.071 2.107 30 40 CEEB N#C[C@@H]1C(O)=NC(=S)[C@H](C(N)=S)[C@@H]1c1ccccc1 95117527 PABMVGMUHVRABR-AEJSXWLSSA-N 289.385 2.110 30 40 CEEB Cc1ccc(N2CCC[C@@H](NC(=O)C(C)(C)C#N)C2=O)cc1 96425889 JADPFQZETFQXGK-CQSZACIVSA-N 299.374 2.156 30 40 CEEB Cn1ncc2c1CCC/C2=N/Nc1ccc(C(=O)O)cc1 43903382 AHGXAZQWCSOYEO-AQTBWJFISA-N 284.319 2.271 30 40 CEEB N#Cc1ccc(N2C(=O)C=CC2=O)cc1C(F)(F)F 88191671 NWXMYYWFGNFJRX-UHFFFAOYSA-N 266.178 2.006 30 40 CEEB COC[C@H](C)CN(C)c1ccc([N+](=O)[O-])c(C#N)c1 97145017 XSOPGHBHWHJHMK-SNVBAGLBSA-N 263.297 2.185 30 40 CEEB CC(C)COC[C@@H]1C[C@@]2(C[C@@H](C)C(=O)C=C2O)C(=O)O1 102806969 UAMDZKRTLUMYQV-JRPNMDOOSA-N 282.336 2.012 30 40 CEEB biogenic CCCC(=O)C1=C(S)CC(C)(C)[C@@H](C(=O)OC)C1=O 102942707 OHAOMESNFQSGRL-LLVKDONJSA-N 284.377 2.328 30 40 CEEB CC[C@H]1CCCCN1CC(=O)N[C@@](C)(C#N)C1CC1 42978371 WODHXFZLRWGYJF-ZFWWWQNUSA-N 263.385 2.059 30 40 CEEB C=CCN(CC=C)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2056231 UVGPJPAHBJNGOV-UHFFFAOYSA-N 291.263 2.317 30 40 CEEB CCCNC(=O)C1CCN(Cc2ccc(C#N)cc2)CC1 12763471 UMECSHNNLIPUJT-UHFFFAOYSA-N 285.391 2.296 30 40 CEEB C=C(C)CN1CCC(NS(=O)(=O)c2ccccc2)CC1 48375469 JHRZISQESHFDEB-UHFFFAOYSA-N 294.420 2.005 30 40 CEEB Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 13686483 OQNMVFPLSUVOOM-OVCLIPMQSA-N 259.334 2.422 30 40 CEEB Cc1nnc(N/N=C/c2c(Cl)cccc2Cl)n1N 4322233 NEYXANVILPQNLA-LHHJGKSTSA-N 285.138 2.053 30 40 CEEB S=C(N/N=C\c1ccncc1)Nc1ccccc1 20164141 QCORIWKQACWACT-GDNBJRDFSA-N 256.334 2.402 30 40 CEEB CCOc1cccc(NC(=O)N(C)[C@H](C)CC#N)n1 97143242 DQYZIDQIWFXHGN-SNVBAGLBSA-N 262.313 2.246 30 40 CEEB Cc1ccc(CNC(=O)C2CCN([C@H](C)C#N)CC2)cc1 97372039 MPRDDTYFAQBSRR-CQSZACIVSA-N 285.391 2.235 30 40 CEEB CC[C@@H](C)/C(O)=N/S(=O)(=O)N1CCc2ccccc2C1 78530440 ZQDFXRPPZGMVKK-LLVKDONJSA-N 296.392 2.292 30 40 CEEB C=CCNC(=O)c1ccc(N(C)CCc2ccccn2)nc1 79029332 GHAQMIQBBGKIHU-UHFFFAOYSA-N 296.374 2.071 30 40 CEEB N#C[C@H]1CCC[C@@H](N[C@H]2c3ccccc3C[C@H]2O)C1 185859597 FOWXPBCKEJPSNW-ZCDTZLGTSA-N 256.349 2.317 30 40 CEEB COc1cccc(C(=O)OCCNc2ncccc2C#N)c1 78985008 LEBRNEDEFHASHF-UHFFFAOYSA-N 297.314 2.231 30 40 CEEB CCN(CC)c1ccc([C@@H](C#N)N2CCOCC2)cc1 41194176 QASLUPXQDJNOIV-MRXNPFEDSA-N 273.380 2.430 30 40 CEEB C=C(Cl)CS(=O)(=O)N(Cc1cccnc1)C(C)C 195578750 OLZQBEVQWJDXEG-UHFFFAOYSA-N 288.800 2.374 30 40 CEEB CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccc(Cl)cc1 96524521 LZPDEYDPRCTCMI-WBGQNJONSA-N 275.757 2.342 30 40 CEEB O/C(=N/CC(F)(F)F)Nc1ccc(-n2nccn2)cc1 330032489 OBRLGQXVPRJCQA-UHFFFAOYSA-N 285.229 2.156 30 40 CEEB N#CCC1(CNC(=O)N2CCC[C@H]2[C@H]2CCCO2)CC1 252488049 IHYSMAGSCVFUFT-QWHCGFSZSA-N 277.368 2.033 30 40 CEEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccccc2)o1 46708711 RNQZWPKKFBRBDE-UHFFFAOYSA-N 265.290 2.282 30 40 CEEB CN(C)c1ccc(C(=O)N(C)C2(C#N)CCC2)cc1F 49425401 YEHIQKCPIDMDEW-UHFFFAOYSA-N 275.327 2.410 30 40 CEEB COC[C@H]1CN(c2ccc(C#N)c(Cl)c2)CCO1 78342866 ISHQWFIGMXUASS-GFCCVEGCSA-N 266.728 2.063 30 40 CEEB CCCCN(C)C(=S)N/N=C(/C)c1ccccn1 17106008 TZWYMMSRPUUJFI-PTNGSMBKSA-N 264.398 2.412 30 40 CEEB CCN(Cc1ccco1)S(=O)(=O)c1cccc(C#N)c1 30445875 SOASABRMHNAZNV-UHFFFAOYSA-N 290.344 2.362 30 40 CEEB C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CC(C)C)cc1 30859 CRIFTCIQCWWKJE-UHFFFAOYSA-N 298.364 2.336 30 40 CEEB N#Cc1ccc(NCC(=O)NCCc2ccc(F)cc2)cc1 21886982 FHCKVSZFKVAQIU-UHFFFAOYSA-N 297.333 2.468 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1nccs1)CCO2 107720691 NHSOZGFWXNCVCK-YRGRVCCFSA-N 280.393 2.078 30 40 CEEB C=C(Cl)CN1CCN(CCOc2ccccc2)CC1 57598736 RVQPGWMAXLAXDF-UHFFFAOYSA-N 280.799 2.436 30 40 CEEB CN(CC#N)S(=O)(=O)c1ccc(OC2CCCC2)cc1 57609890 RSERJVRXMDQAAJ-UHFFFAOYSA-N 294.376 2.152 30 40 CEEB C=CCO[C@H](C)C(=O)NCc1ccc(OCC)c(OC)c1 58017780 VXCIWSHPZCHOPL-GFCCVEGCSA-N 293.363 2.301 30 40 CEEB C=CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccoc1 58344843 BUPSVUFRJPRDPS-UHFFFAOYSA-N 298.342 2.224 30 40 CEEB Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1 12973128 OFPMTAYCWUHPHI-UHFFFAOYSA-N 250.301 2.172 30 40 CEEB C[C@@H]1CN(c2nccnc2C#N)C[C@@H](c2ccsc2)O1 110681999 OTSNZQYCXVGQLU-MFKMUULPSA-N 286.360 2.376 30 40 CEEB C=CCNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 15508733 BOJTYLXVIMJEEI-CMDGGOBGSA-N 298.386 2.241 30 40 CEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)no1 9315491 ZSPNBTBWXRNXAO-SNVBAGLBSA-N 271.276 2.261 30 40 CEEB COc1cccc(-c2nnn(Cc3ccc(C#N)cc3)n2)c1 9377689 AOWPFSSOIGZVKN-UHFFFAOYSA-N 291.314 2.269 30 40 CEEB COC(=O)CN(CC#N)Cc1ccc(C(C)(C)C)cc1 72308123 GXKQSEIVJYEYGY-UHFFFAOYSA-N 274.364 2.483 30 40 CEEB N#CCC[C@@H](C#N)CN1CC[C@@H](CNc2ccccn2)C1 97203771 XFMQJDCYUAJOEH-GJZGRUSLSA-N 283.379 2.259 30 40 CEEB O=[N+]([O-])c1c(NCC#Cc2ccccn2)nc2ccccn12 95455218 UJOBQXWLMJKVBW-UHFFFAOYSA-N 293.286 2.101 30 40 CEEB C=CCCC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)OC 88269148 YNHKAHQVOJLBSC-NWDGAFQWSA-N 253.342 2.191 30 40 CEEB C#CC[C@H](OC(=O)c1cn2ccccc2n1)C1CC1 79023995 BKEVELUTSUIXET-ZDUSSCGKSA-N 254.289 2.293 30 40 CEEB N#Cc1ccc(N(C(=O)Cc2ccon2)C2CC2)cc1 89842566 VIBVYTHUCCENHX-UHFFFAOYSA-N 267.288 2.284 30 40 CEEB Cc1nsc(NC(=O)c2cc(C3CC3)n(C)n2)c1C#N 517016122 MBRNSKKLVUMSIE-UHFFFAOYSA-N 287.348 2.186 30 40 CEEB CC/C(N)=N/OCC(=O)Nc1cccc(C(F)(F)F)c1 40155643 SIEBCGLTNPQWHC-UHFFFAOYSA-N 289.257 2.343 30 40 CEEB CCOCCOc1c(N)cc(C#N)n1[C@@H](C)CC 225876386 WUTORCYNTPXQGL-JTQLQIEISA-N 251.330 2.328 30 40 CEEB CCCCCN1CC(=O)N[C@H]1c1ccc(OC)c(C#N)c1 97235785 LWESGLKUVCJOOO-MRXNPFEDSA-N 287.363 2.187 30 40 CEEB CC/N=C(\NCC)N(C)Cc1csc([C@H](C)OC)n1 97229795 MHIRULVUELUOTD-JTQLQIEISA-N 284.429 2.268 30 40 CEEB N#CCSCC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3 65815459 NDHKKJQMQDZAAL-MPEURRAXSA-N 264.394 2.280 30 40 CEEB N#Cc1cccnc1NCCCN1CCCCCC1=O 67948813 ABKMXALGGCYDJV-UHFFFAOYSA-N 272.352 2.158 30 40 CEEB C[C@@H](O)[C@@H]1CCCN(Cc2cc(F)ccc2C#N)C1 89931610 DXHGWYOFSJVRIC-DGCLKSJQSA-N 262.328 2.290 30 40 CEEB CN(C)/C=N/c1nc2ccccc2nc1N1CCCC1 101954341 OSWOGUAWTJWKCY-LFIBNONCSA-N 269.352 2.451 30 40 CEEB Cc1cccc(C)c1C(=O)N1CCN(C2CC2)[C@@H](C#N)C1 104183963 GKCNTAFDVHOGGA-HNNXBMFYSA-N 283.375 2.116 30 40 CEEB N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1 3219203 UNTUTYZRSUTTOK-UHFFFAOYSA-N 280.283 2.354 30 40 CEEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccncc1 17586125 VVFFRKYPLXYSSI-UHFFFAOYSA-N 297.314 2.369 30 40 CEEB Cc1ccccc1[C@@H](C#N)NC(=O)CCc1cnn(C)c1 66405787 SOWWYEOITCTOJZ-OAHLLOKOSA-N 282.347 2.042 30 40 CEEB C[C@@H](NCCOc1ccccc1C#N)C1CCOCC1 96492055 MIWPQFDYPHEROD-CYBMUJFWSA-N 274.364 2.342 30 40 CEEB CC[C@@H](C)N/C(N)=N/Cc1ccc(Cn2ccnc2)cc1 72280459 LOGVCRUYQRQOJE-CYBMUJFWSA-N 285.395 2.134 30 40 CEEB CC(=O)/C=C/[C@H](O)CCCNC(=O)OCc1ccccc1 36375785 STMLPBMOYVXYLB-BOLDSZDNSA-N 291.347 2.199 30 40 CEEB in-vitro CCCCOc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 225439250 FVJVYODPEPEPHW-UHFFFAOYSA-N 284.319 2.212 30 40 CEEB CCCCN(C)C(=O)CSc1nc(C)cc(C#N)n1 225542430 ZHYRIFCYMBKMKG-UHFFFAOYSA-N 278.381 2.007 30 40 CEEB CCCCCC1COB(c2ccc(C(=O)O)c(F)c2)OC1 195825563 YXPKKZZEUFHAOH-UHFFFAOYSA-N 294.131 2.462 30 40 CEEB C=CCO[C@@H]1C[C@@H]2CN(Cc3ccc(F)cc3)CCN2C1 96082312 OLSPEKQPLJRUEA-IAGOWNOFSA-N 290.382 2.287 30 40 CEEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)c3ccoc3)[C@@H]2C1 96082752 KMXMSPOJXWFPNB-NWANDNLSSA-N 291.347 2.102 30 40 CEEB C[C@@H]1CN(c2nccnc2C#N)C[C@H](c2ccsc2)O1 96469383 OTSNZQYCXVGQLU-ZWNOBZJWSA-N 286.360 2.376 30 40 CEEB C=C(C)[C@@H](O)[C@H](OC)c1cc2ccc(=O)oc2cc1OC 49181931 BTALCBGUQDIQDM-HZPDHXFCSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro C=CCNC(=O)CN1CCC(Nc2ccccc2C)CC1 58344168 KURBXIFWFMIYGW-UHFFFAOYSA-N 287.407 2.174 30 40 CEEB CCCCCCCC(=O)[C@@H](C)NC(=O)CCC(=O)O 67911846 DGBNCMKQNOJCFB-LLVKDONJSA-N 271.357 2.286 30 40 CEEB biogenic,in-vitro Cc1c([C@@H](C)NC(=O)Nc2ccc(C#N)cc2)cnn1C 31662216 OHTFHFBRWBREGC-SNVBAGLBSA-N 283.335 2.483 30 40 CEEB N#Cc1ccc(CNCCC(=O)NCc2ccccc2)cc1 69779512 VECLCNAJXLBXGT-UHFFFAOYSA-N 293.370 2.354 30 40 CEEB Cc1cccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1 356267 NGZJMZFNODWEOM-MHWRWJLKSA-N 274.345 2.393 30 40 CEEB N#CC(C#N)=c1[nH]c2ccccc2/c1=C\c1ccccc1 530026 HJEKIRVWKHBHQM-MHWRWJLKSA-N 269.307 2.195 30 40 CEEB CCCCCCCc1ccc(C(=O)NC[C@H](O)CO)cc1 100984495 XYLKYJOJIJGAQU-INIZCTEOSA-N 293.407 2.283 30 40 CEEB C[C@H]1CCCCN1CC(=O)Nc1ccccc1C#N 3538780 XGWCIFGYABXVRS-LBPRGKRZSA-N 257.337 2.371 30 40 CEEB CC(=O)Nc1sc2c(c1C#N)CCN(C(C)C)C2 4616401 IATIJBKGBQZIJT-UHFFFAOYSA-N 263.366 2.345 30 40 CEEB COC(=O)[C@@H](NCc1c(C)noc1C)c1cccc(C#N)c1 83030796 QXYHAQTYMSBMHI-HNNXBMFYSA-N 299.330 2.167 30 40 CEEB CCOCCC/N=C(/NCc1ccoc1C)NC1CC1 95948131 QSXJTONHPJEABI-UHFFFAOYSA-N 279.384 2.212 30 40 CEEB CCNC(=S)N/N=C/c1cc(Cl)ccc1OC 33654495 JVEQNMSIFRKBGP-VGOFMYFVSA-N 271.773 2.167 30 40 CEEB C/N=C(/NCCc1ccc(F)c(F)c1)NCc1ccco1 188954513 CAEXSAVRHLEOQY-UHFFFAOYSA-N 293.317 2.466 30 40 CEEB Cc1nn(Cc2cccc3cccnc23)c(=O)c(C#N)c1C 40024297 DKNWUIOMZOHFSG-UHFFFAOYSA-N 290.326 2.328 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)[C@H](OC)c1ccccc1 50437640 ZJTAMOHDDSEMSG-TZMCWYRMSA-N 260.337 2.382 30 40 CEEB Cc1nn(CCCC#N)c(=O)c2cc3ccsc3n12 13565080 AMQNEQNYKRFTJM-UHFFFAOYSA-N 272.333 2.323 30 40 CEEB C=C(C)[C@@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12 14611105 DBPWCIPDCMVUFT-ZBFHGGJFSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro C#Cc1cccc(N(C)C(=O)c2ncccc2O)c1 126257854 BSJCHXIEEBJTPP-UHFFFAOYSA-N 252.273 2.045 30 40 CEEB C=CCn1/c(=N/C(C)=O)sc2cc(NC(C)=O)ccc21 6305142 KRGMSHHZCJIWLX-PEZBUJJGSA-N 289.360 2.294 30 40 CEEB C=C(C)CN1CCC(NC(=O)c2scnc2C)CC1 51099906 ZOABRQBNDUXKFJ-UHFFFAOYSA-N 279.409 2.222 30 40 CEEB CC[N+](C)(CC)CCOC(=O)[C@H]1CCC[C@@H](C)[N+]1(C)C 1999369 YMGPQLQONLLWJR-HUUCEWRRSA-N 286.460 2.033 30 40 CEEB in-man N#Cc1cccc(NC(=O)CCNC(=O)c2ccccc2)c1 6543570 MSMCWZKLPHLCMD-UHFFFAOYSA-N 293.326 2.317 30 40 CEEB Nc1ccccc1/C=N\CC/N=C\c1ccccc1N 100016692 ZFIFWHZGMOGXDV-YZLQMOBTSA-N 266.348 2.389 30 40 CEEB COc1cc(/C=N/c2cc(C)on2)c(O)c([N+](=O)[O-])c1 36413050 UPWNYPPWETUWDT-AWNIVKPZSA-N 277.236 2.356 30 40 CEEB C=C(C)COc1ccc2nc3n(c(=O)c2c1)CCC3 8764976 DQGQVPYGDSIYEP-UHFFFAOYSA-N 256.305 2.298 30 40 CEEB biogenic O=[N+]([O-])c1ccc(/C=C2C(=N\O)\C3CCN\2CC3)cc1 4993541 LNXLHZGIPAVOHB-BBXOWAOSSA-N 273.292 2.492 30 40 CEEB Cc1nc2c(s1)CCc1oc(C(=O)NO)c(C)c1-2 217594081 TZICZOFSSJDAOG-UHFFFAOYSA-N 264.306 2.238 30 40 CEEB CCc1ccc(/C=N/N2C(=O)CSC2=S)cc1 137721176 OZSPOJXPVQNXAY-NTUHNPAUSA-N 264.375 2.443 30 40 CEEB CCCn1nc(Cc2cccc(F)c2)c(C#N)c1N 225830645 XUUNJTDTAJAIHP-UHFFFAOYSA-N 258.300 2.477 30 40 CEEB C#CCOc1c(Br)cc(OC)cc1C#N 225288683 WSKAZVUMLKGGCI-UHFFFAOYSA-N 266.094 2.341 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@H]1CC=CCC1 96041535 PDWOACKNBKARDQ-CAOSSQGBSA-N 291.391 2.304 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@@H]1CC=CCC1 96041536 PDWOACKNBKARDQ-QKPAOTATSA-N 291.391 2.304 30 40 CEEB O=C(COc1ccc2ccccc2c1)/N=C1/NCCS1 3307377 PZSDQGZHRFMANA-UHFFFAOYSA-N 286.356 2.438 30 40 CEEB COc1cccc(CNC(=O)c2ccc(C#N)cc2)c1 7058340 CJLXKEBUBROZML-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1cccc([N+](=O)[O-])c1 104498139 SXQJFYKQVJQWCV-UKTHLTGXSA-N 271.660 2.122 30 40 CEEB N#Cc1ccc(NC(=O)[C@H]2CCCO2)cc1Cl 479588 WISKMXRBQKYCFA-LLVKDONJSA-N 250.685 2.329 30 40 CEEB O=C(C[n+]1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl 4902502 YLPIAGYQVRRQAY-UHFFFAOYSA-O 292.702 2.174 30 40 CEEB Cn1c(CNC(=O)c2cccc(C#N)c2)nc2ccccc21 12559020 ZXFHZNLMJOQZPC-UHFFFAOYSA-N 290.326 2.375 30 40 CEEB CCc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccc(F)cc1 105887588 JYXHCXGVWVWHJR-UHFFFAOYSA-N 281.294 2.382 30 40 CEEB N#CC1(NC(=O)c2ccc3ccccc3n2)CCC1 63477105 NQPIMYRGOCBLLF-UHFFFAOYSA-N 251.289 2.411 30 40 CEEB COc1ccc2ccccc2c1/C=N\N=C(\N)S 4483101 DXTYDDVJOBCCHE-NVNXTCNLSA-N 259.334 2.427 30 40 CEEB N#Cc1cccnc1NCCOC(=O)[C@H]1CC=CCC1 65564816 IEYBDUNRUIWAJQ-LBPRGKRZSA-N 271.320 2.265 30 40 CEEB CCCC[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O 4567301 HKFJXVWFHGANRS-XNFYSYIQSA-N 265.338 2.391 30 40 CEEB CC(C)n1cnnc1CCNc1ncc(C#N)cc1Cl 70039243 QKBHOHHKCDAWBU-UHFFFAOYSA-N 290.758 2.434 30 40 CEEB C#CCNC(=O)[C@@H](C)Oc1ccccc1C(F)(F)F 69699531 XAGIIFJOWWWHGP-SECBINFHSA-N 271.238 2.222 30 40 CEEB C#CCN(C)Cc1ccc2c(c1Br)OCO2 38816491 NBBDYOBCSQPKAP-UHFFFAOYSA-N 282.137 2.243 30 40 CEEB CC(C)C[C@@H](CO)NC(=O)Nc1ccc(F)c(C#N)c1 96409717 LXAMMTGLVWCSCI-LBPRGKRZSA-N 279.315 2.226 30 40 CEEB CC(=O)NCC#CCOc1cccc(C(F)(F)F)c1 85474039 JHXNNDTXQUTCHR-UHFFFAOYSA-N 271.238 2.224 30 40 CEEB COC(C/C(C)=N\NC(=S)NC1CCCCC1)OC 17376464 CIOXKKCNVCVRSV-GDNBJRDFSA-N 287.429 2.168 30 40 CEEB COc1cccc(-c2c(C#N)c(N)nc(OC)c2C#N)c1 19152653 MDVMGSVGQBQOCA-UHFFFAOYSA-N 280.287 2.091 30 40 CEEB CCOC(=O)/C=C1/NC(C)(C)CCC12C=CC(=O)C=C2 102781371 WKDRHZNAWRWSMK-ACCUITESSA-N 275.348 2.277 30 40 CEEB C[C@@H]1CCCCN1CCNC(=O)c1cccc(C#N)c1 46858354 QXYBEZSCMKGHOQ-CYBMUJFWSA-N 271.364 2.162 30 40 CEEB C=CCNC(=O)[C@H](C)Nc1ccc(NC(=O)OCC)cc1 56158614 BSVZEYRFFRSYLI-NSHDSACASA-N 291.351 2.358 30 40 CEEB C[C@@H](NCc1cccc(C#N)c1)C(=O)N1CCCCC1 37749371 IFVQXUUQPAELSF-CYBMUJFWSA-N 271.364 2.049 30 40 CEEB C[C@H](CCO)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 76063162 DIHSMWBRBAPPMU-SECBINFHSA-N 286.291 2.197 30 40 CEEB CC(C)n1nccc1/N=C1/N=C(N)c2ccccc21 3394993 ZKTXPQQBUQOAGW-UHFFFAOYSA-N 253.309 2.261 30 40 CEEB COc1cc(N)c(Cl)cc1C(=O)OCCCC#N 36734543 XKLCACWFUOHWPR-UHFFFAOYSA-N 268.700 2.391 30 40 CEEB Cc1cc(C)n(C[C@H]2CCCN2c2ncccc2C#N)n1 69919405 YQBFQAQDAFZSFD-OAHLLOKOSA-N 281.363 2.436 30 40 CEEB N#C[C@@H]1[C@@H](C#N)N2CCCN2[C@H]1c1ccc(Cl)cc1 19168187 QAAHEEMRGUMKBO-MCIONIFRSA-N 272.739 2.349 30 40 CEEB C=C[C@H](CC(=O)Nc1n[nH]c(OC)n1)c1ccccc1 97048533 NGYIXYUDKOMLNC-SNVBAGLBSA-N 272.308 2.112 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 218336786 PBYKIAFPTBRJQB-NEPJUHHUSA-N 294.763 2.274 30 40 CEEB C=CCOc1ccc(C(=O)NC2CCN(C)CC2)cc1 48609071 ZANQPWBYUBGTGZ-UHFFFAOYSA-N 274.364 2.075 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1nccs1 97953683 VXGMXKXARQMWPU-OBJOEFQTSA-N 280.393 2.078 30 40 CEEB C=CCOC[C@H]1C[C@@H]2OCCN(Cc3nccs3)[C@H]2C1 96082741 KRIXVNKEEMWVOZ-RDBSUJKOSA-N 294.420 2.325 30 40 CEEB C=CCNC(=S)Nc1nnc(CC(C)C)s1 5375129 UCSQXCIBIJEBMH-UHFFFAOYSA-N 256.400 2.209 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 169616248 GIAHABIRNMVEKT-YIKOMLBNSA-N 278.311 2.260 30 40 CEEB COC1(CNC(=O)c2ccc(C#N)cc2)CCSCC1 225592938 RAXFFZPTYORENF-UHFFFAOYSA-N 290.388 2.200 30 40 CEEB COc1cc(Br)c(/C=N/O)cc1OC 100318551 DRNIQPYEMBUSDB-VZUCSPMQSA-N 260.087 2.274 30 40 CEEB O=C1c2ccccc2N[C@H](c2cccc(O)c2)N1O 79902 KSGSHRAZEGUTGH-ZDUSSCGKSA-N 256.261 2.348 30 40 CEEB COc1cn(-c2ccccc2)nc1C(=O)OCCCC#N 21730897 JILWKFBDOYCLAI-UHFFFAOYSA-N 285.303 2.341 30 40 CEEB C#CCNC(=O)c1c(C)nn(-c2ccccc2)c1Cl 22760819 DCKDVVRROJTMRH-UHFFFAOYSA-N 273.723 2.197 30 40 CEEB O=C1/C(=N/Nc2ccccc2)C=NN1c1ccccc1 103863121 IYYHLKVNXUFYRS-NBVRZTHBSA-N 264.288 2.487 30 40 CEEB C=CCN(CC=C)C(=O)NCc1cn2c(n1)CCCC2 69697196 ROYXVKKXBFBTLT-UHFFFAOYSA-N 274.368 2.103 30 40 CEEB NC(=S)N/N=C/c1c[nH]c2ccc3ccccc3c12 3159152 BGSNSTNRDNJICV-CAOOACKPSA-N 268.345 2.488 30 40 CEEB COc1ccccc1-c1nc(C#N)c(NCCN(C)C)o1 5178577 QXFZPQPNBOPLFV-UHFFFAOYSA-N 286.335 2.195 30 40 CEEB Cc1nn(C)c(N/N=C/c2ccccc2)c1[N+](=O)[O-] 4769818 MEZQUTGXZPBRRV-MDWZMJQESA-N 259.269 2.083 30 40 CEEB Cc1ccc(Cn2nc(C)c(C)c(C#N)c2=O)cc1 19299331 GIHOUTWCHRBMMP-UHFFFAOYSA-N 253.305 2.089 30 40 CEEB CN(CCC#N)C(=O)Nc1ccc(N2CCOC2=O)cc1 72314450 DYOLGHATBQNIQZ-UHFFFAOYSA-N 288.307 2.021 30 40 CEEB N#Cc1ccc(CN2CCNC(=O)[C@H]2c2cccs2)cc1 72800455 QDQUJAKCOXTZDB-OAHLLOKOSA-N 297.383 2.293 30 40 CEEB CCCN(CC#N)C(=O)[C@H]1CSc2ccccc2O1 95957726 QAZWDGLZNHAFFS-GFCCVEGCSA-N 276.361 2.302 30 40 CEEB C=CCOc1ccc(NC(=O)C(=O)NC2CCCC2)cc1 408709719 WIIFHKMUXCKCES-UHFFFAOYSA-N 288.347 2.249 30 40 CEEB CCc1n[nH]c(Sc2ccc([N+](=O)[O-])cc2C#N)n1 42633125 XJTVRBZWWGGTQS-UHFFFAOYSA-N 275.293 2.298 30 40 CEEB Cn1c(=O)n(Cc2ccc(C#N)cc2)c2ccccc21 14378874 OSEAAAWRWNXVQZ-UHFFFAOYSA-N 263.300 2.260 30 40 CEEB COc1ccc(Cl)c(Cn2cnc(C#N)c2C#N)c1 188151317 CFQRWAIRCSNQMY-UHFFFAOYSA-N 272.695 2.337 30 40 CEEB CC/N=C(/NCC)NCCCOCc1ccccc1 58405081 YWJUUGKBXYIMDB-UHFFFAOYSA-N 263.385 2.168 30 40 CEEB C/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 3026031 NEMNHAPDSGJOPB-CAOOACKPSA-N 264.288 2.422 30 40 CEEB CC1=C/C(=N/OS(=O)(=O)c2ccccc2)C(C)=CC1=O 3075856 AEPLJPYPGBUUDJ-SQFISAMPSA-N 291.328 2.223 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccc(F)c1 4342107 RQSTVRQHOITGSL-CYBMUJFWSA-N 272.283 2.295 30 40 CEEB N#CCSc1nc(=O)cc(N)n1-c1cccc(Cl)c1 4624185 LTWAPDYKZYUEDI-UHFFFAOYSA-N 292.751 2.084 30 40 CEEB Cn1ncc2c(Oc3cccc(C#N)c3)ncnc21 40486001 HLMBSLWIWJUUET-UHFFFAOYSA-N 251.249 2.027 30 40 CEEB CC(C)c1ccc([C@]2(C)NC(=O)N(CC#N)C2=O)cc1 8274994 WEHFPYLXPAFULD-HNNXBMFYSA-N 271.320 2.101 30 40 CEEB N#Cc1cnn(C(=O)c2ccc(Cl)cc2Cl)c1N 1394488 JYRAOHQURHPBFU-UHFFFAOYSA-N 281.102 2.332 30 40 CEEB C=CCn1cnnc1SCC(=O)c1ccccc1OC 6607010 WQVIJHBDKNJHQY-UHFFFAOYSA-N 289.360 2.448 30 40 CEEB C=CCNC(=S)Nc1cc(C(=O)OC)ccc1C 2809103 MYUHUPNHWARSMN-UHFFFAOYSA-N 264.350 2.254 30 40 CEEB C/C(=N/N=C1\NC(=O)[C@@H](C)S1)c1ccc(C)cc1 9189483 CWKACXFHLMMIFM-XBDQXEDDSA-N 261.350 2.327 30 40 CEEB O=C(ON1C(=O)CCC1=O)c1ccc2ccccc2c1 100362648 ITIHGMYTWCAPQI-UHFFFAOYSA-N 269.256 2.061 30 40 CEEB CC(C)NC(=O)[C@@H](C#N)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 106867699 JOBROYNCWDNNOF-CYDGBPFRSA-N 262.353 2.046 30 40 CEEB Cc1ccc([C@]2(C)NC(=O)N(CCCCC#N)C2=O)cc1 3339998 DIUPRJMLVFZOME-INIZCTEOSA-N 285.347 2.456 30 40 CEEB C=CCn1c(SCCC(N)=O)nnc1C1CCCCC1 11471218 MFRGXUDWUIPMJM-UHFFFAOYSA-N 294.424 2.479 30 40 CEEB CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(C(C)C)cc1 5343487 WOSQDNQPEMIELH-CQSZACIVSA-N 289.331 2.044 30 40 CEEB COc1ccc(/C(Cc2nc3ccccc3[nH]2)=N\N)cc1 5580725 SQRVEIYARCVVIV-HKWRFOASSA-N 280.331 2.477 30 40 CEEB C=CCn1cnnc1SCc1nnc(-c2ccco2)o1 6609016 BALYLFJAJWYGKY-UHFFFAOYSA-N 289.320 2.399 30 40 CEEB N#CCOC(=O)c1cc(C2CC2)nn1-c1ccccc1 7233262 ZZWDAWOFJMQUCT-UHFFFAOYSA-N 267.288 2.430 30 40 CEEB CCOC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 9208293 OKGJTCMDKJMTCV-MRVPVSSYSA-N 258.199 2.271 30 40 CEEB CCc1nn2c(N)c(C#N)nnc2c1-c1ccc(Cl)cc1 9287661 OMRHEBVTEQLXSG-UHFFFAOYSA-N 298.737 2.461 30 40 CEEB Cc1cc(C)nc([C@H](C#N)C(=O)c2ccn3cncc3c2)n1 95987666 OVLRGDHRFYQIHZ-CQSZACIVSA-N 291.314 2.231 30 40 CEEB CCN(CCC#N)C(=O)CSc1ccoc1C 131466271 ZCKMVDMLIXCANG-UHFFFAOYSA-N 252.339 2.442 30 40 CEEB N#Cc1c(Br)cnc(N)c1Br 98175520 KGGDRNMWKSOQCB-UHFFFAOYSA-N 276.919 2.060 30 40 CEEB CC(C)CC(=O)[C@@H](C#N)C(=O)NCc1ccccc1 48540698 HQDFBOXNFDLKOJ-CYBMUJFWSA-N 258.321 2.058 30 40 CEEB CC(=O)Nc1cccc(N(CCC#N)CCC#N)c1 5313802 WDZNAWTYQUZIPL-UHFFFAOYSA-N 256.309 2.279 30 40 CEEB C#C[C@@](C)(CC)OC[C@H](O)CN1C[C@@H](C)C[C@@H](C)C1 12421392 MQWLVIZKUISFFO-QXSJWSMHSA-N 267.413 2.144 30 40 CEEB O=C1NC(=O)[C@@H](c2ccccc2)/C1=N/c1ccccc1 17354703 BXOMZFINLVXOHY-FSLWVPIDSA-N 264.284 2.199 30 40 CEEB C=C1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 575607100 UVGOWFWMFVELGU-AWEZNQCLSA-N 259.305 2.005 30 40 CEEB CCC[C@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@H]1C 97973 UKLAQRSOXHJETG-WDEREUQCSA-N 254.293 2.079 30 40 CEEB CCCCN(C)C(=S)N/N=C(\C)c1ccccn1 5432143 TZWYMMSRPUUJFI-RVDMUPIBSA-N 264.398 2.412 30 40 CEEB Cn1ccc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 575608005 XGNHWBMYURGZSY-HNNXBMFYSA-N 294.358 2.312 30 40 CEEB Cn1cnnc1S/C=C/C(=O)c1ccc(F)cc1 174158 JETZUJCDQRQDPM-VOTSOKGWSA-N 263.297 2.443 30 40 CEEB COc1ccc(CN/N=C/c2ccc[nH]2)cc1OC 20196008 YXYVVOKKPMWDLV-LICLKQGHSA-N 259.309 2.156 30 40 CEEB C=C(C)CN1CCCc2c(NS(C)(=O)=O)cccc21 69492669 DGKHDDHMIQBXBO-UHFFFAOYSA-N 280.393 2.387 30 40 CEEB CC(C)(C)CC(=O)N1CCN(c2cc(C#N)ccn2)CC1 12740357 XAOUABYWOXYOSG-UHFFFAOYSA-N 286.379 2.038 30 40 CEEB Cc1cnn(C[C@H](C)NCCOc2ccccc2C#N)c1 69534732 MULPBOIRDSHVPJ-AWEZNQCLSA-N 284.363 2.120 30 40 CEEB C[C@@H](Sc1nccn1C)C(=O)Nc1cccc(C#N)c1 5359111 AQOGFOWOQIGWKL-SNVBAGLBSA-N 286.360 2.411 30 40 CEEB CNC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 6409053 DFPQOQZZOUPBKQ-UHFFFAOYSA-N 266.300 2.350 30 40 CEEB Cc1sc(NC(=O)c2cnccn2)c(C#N)c1C 5533490 JXQODUYMIYEKKW-UHFFFAOYSA-N 258.306 2.279 30 40 CEEB N#Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 5631443 OPIMVDWHBDOMPJ-CQSZACIVSA-N 294.310 2.128 30 40 CEEB CC(C)(C)c1ccc(C2(NS(=O)(=O)CC#N)CC2)cc1 95439862 DYNNEOZFBWFQIM-UHFFFAOYSA-N 292.404 2.416 30 40 CEEB C=CCN1CCO[C@@H]2[C@@H]1CC[C@H]2OCc1csc(C)n1 96041769 SSJOPOWCPBNPDN-RRFJBIMHSA-N 294.420 2.386 30 40 CEEB CCc1nc(SCC(=O)OC)c(C#N)cc1C 1295864 YTWKMEHIVUOAJD-UHFFFAOYSA-N 250.323 2.089 30 40 CEEB CC(=O)Nc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 17301906 XCPCVFFATPSDMQ-LZYBPNLTSA-N 299.290 2.394 30 40 CEEB Cc1cc([C@H](O)CNC(=O)c2ccc(C#N)cc2)c(C)o1 1565519895 RNYWGZKLSOOKRC-OAHLLOKOSA-N 284.315 2.232 30 40 CEEB COC(=O)c1ccc(CN(C)c2ncccc2C#N)cc1 30521880 ZGPGUWOCVZIFMH-UHFFFAOYSA-N 281.315 2.376 30 40 CEEB N#Cc1ccc(COC(=O)c2ccccc2N)cc1 6392577 CYJKKVVTMNNELO-UHFFFAOYSA-N 252.273 2.497 30 40 CEEB O=C(O/N=C1/CCCCCN1)c1ccc([N+](=O)[O-])cc1 3170186 MLSWOCULLFBWOK-UHFFFAOYSA-N 277.280 2.229 30 40 CEEB Cc1ccc(C)c(C(=O)O/N=C(\N)c2ccccn2)c1 12655606 DEGSLUUSORWFRX-UHFFFAOYSA-N 269.304 2.176 30 40 CEEB N#Cc1cccc(COc2ccc(-n3cnnn3)cc2)c1 14319861 ZGUUVRUABOZAJD-UHFFFAOYSA-N 277.287 2.113 30 40 CEEB Cc1nn(-c2ccccc2)c(C)c1/C=N/n1cnnc1S 8535979 UQRMYJJWOWGPQX-LZYBPNLTSA-N 298.375 2.252 30 40 CEEB C/C(=C\C(=O)Nc1sc2c(c1C#N)CCC2)C(=O)O 5827746 PEHLDUQERGMADR-FNORWQNLSA-N 276.317 2.078 30 40 CEEB N#C[C@@H](COC(=O)c1ccn2cncc2c1)Cc1ccco1 97034292 GVCFMYSDAVLWQN-LBPRGKRZSA-N 295.298 2.467 30 40 CEEB COCc1ccc(C(=O)NCc2ccc(C#N)cc2)o1 97160748 AUQHBSSPFWYNNS-UHFFFAOYSA-N 270.288 2.228 30 40 CEEB CN(C)Cc1cc(CNc2nccnc2C#N)ccc1F 71908976 JYMDRBYASYDIDP-UHFFFAOYSA-N 285.326 2.161 30 40 CEEB C=CCc1cc([N+](=O)[O-])ccc1OCc1nccc(N)n1 95449297 JXTYINLPFWKTQW-UHFFFAOYSA-N 286.291 2.275 30 40 CEEB CC[C@H](C#N)NS(=O)(=O)c1ccc(F)cc1Cl 95439306 JPYSITUEEVXBAH-MRVPVSSYSA-N 276.720 2.060 30 40 CEEB N#CC1(C(=O)N[C@@H]2CCCc3cn[nH]c32)CCCCC1 95969415 OSDWPHHSISGAMV-GFCCVEGCSA-N 272.352 2.377 30 40 CEEB C=C1CCC(NS(=O)(=O)c2cn(C)c(C(C)C)n2)CC1 618256265 FSPHZUCGISPASK-UHFFFAOYSA-N 297.424 2.321 30 40 CEEB C=CCO[C@H]1C[C@H]2CN(Cc3ccsc3)CCN2C1 96054971 NAKFFNJBZIGNJP-GJZGRUSLSA-N 278.421 2.209 30 40 CEEB CC(C)(C)C(=O)NCC#CCN1CCc2ccccc2C1 70641589 VUQVQZXMAUETJB-UHFFFAOYSA-N 284.403 2.210 30 40 CEEB CCCCN1CNC(=Nc2nc3ccccc3o2)NC1 17014705 QJGHLOCOGMCHIH-UHFFFAOYSA-N 273.340 2.025 30 40 CEEB NC(=S)N/N=C/c1ccc(-c2cccc(F)c2)o1 5714069 DJQIGYYXQOEMFX-VIZOYTHASA-N 263.297 2.253 30 40 CEEB CC(=O)/C(=C\c1ccc(C)cc1)C(=O)CCN(C)C 1580568 SIMGHNSKRXVRSW-RVDMUPIBSA-N 259.349 2.488 30 40 CEEB N#CCCN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 12634800 GVCVVHLUCJOVNV-UHFFFAOYSA-N 294.742 2.284 30 40 CEEB O=C1C=C2N[C@@H]3CCCC[C@H]3N=C2c2ccccc21 104346568 WXTYARJDSLUQQW-CHWSQXEVSA-N 252.317 2.470 30 40 CEEB C#CCNC(=O)c1cccnc1SC1CCCC1 49084269 RXKMFXKTJYQTPE-UHFFFAOYSA-N 260.362 2.479 30 40 CEEB C=CCN1CCN(C(=O)c2cc(Cl)ccc2OC)CC1 13323097 QBZSPTQSQYQUNF-UHFFFAOYSA-N 294.782 2.292 30 40 CEEB CCOC(=O)C/C(C)=N/NC(=S)Nc1ccccc1 3953684 KYVDRLORSUNLMI-XNTDXEJSSA-N 279.365 2.302 30 40 CEEB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC#N)C1=O 14114323 GMBRCQDTKHNGIP-LBPRGKRZSA-N 298.129 2.284 30 40 CEEB C=CCNC(=O)[C@@H](C)OC(=O)c1cccc(-n2cccc2)c1 7191469 QYLBVKTUISLVBX-CYBMUJFWSA-N 298.342 2.325 30 40 CEEB C=CCn1c(CCCC)nnc1SCC(=O)NC1CC1 408560067 ABPLZNBBRQLTGV-UHFFFAOYSA-N 294.424 2.177 30 40 CEEB CC(C)n1nccc1NC(=O)COc1ccccc1C#N 9448119 HDPLDQUKGKEBFO-UHFFFAOYSA-N 284.319 2.353 30 40 CEEB COC(=O)c1ccc(/C=C2/CCc3c(cnn3C)C2=O)cc1 96307130 ALBGLZCVZJRONH-LCYFTJDESA-N 296.326 2.419 30 40 CEEB C[C@@H](c1cccnc1)N1CCN(C[C@@H](C#N)CCC#N)CC1 76040521 GJBTWFOUWKQQPI-JKSUJKDBSA-N 297.406 2.204 30 40 CEEB C=CCCOCCNC(=O)c1cccc(OCC)c1 95441476 BVYFQEXHRMBOMT-UHFFFAOYSA-N 263.337 2.408 30 40 CEEB COc1cccc(C2(C(=O)N(C)CC#N)CCCC2)c1 78581071 YSAVSCKEHABXSG-UHFFFAOYSA-N 272.348 2.489 30 40 CEEB C[C@@H]1CN(C(C)(C)CNc2ccc(C#N)cn2)C[C@@H](C)O1 71890990 UMRTUQALAUMSIF-CHWSQXEVSA-N 288.395 2.253 30 40 CEEB CN(C)C(=NC[C@@H]1C[C@@]12CCc1ccccc12)N(C)C 87001522 JEYRKNARBSVGTB-YOEHRIQHSA-N 271.408 2.370 30 40 CEEB Cc1nc(N2C[C@@H](C)O[C@H](C)C2)c(C#N)c(C)c1[N+](=O)[O-] 19854738 NFHCFEHFYKOOHE-RKDXNWHRSA-N 290.323 2.092 30 40 CEEB N/C(=N\OC(=O)c1ccnc(Cl)c1)c1ccccc1 4280900 QTPKPFVFZDGQEM-UHFFFAOYSA-N 275.695 2.212 30 40 CEEB CC(C)=CCN1CCN(c2cc(C#N)ccn2)CC1 32769916 ZLCBXKJCPVLIDE-UHFFFAOYSA-N 256.353 2.041 30 40 CEEB C=CCn1c(C)nnc1SC[C@@H]1CCCCO1 40456947 ZAQVZRDROPVCRB-NSHDSACASA-N 253.371 2.434 30 40 CEEB COC(=O)c1cccc2c1NC(=O)/C2=N\Nc1ccccc1 4701244 HVUZDZHLHTVVCQ-UHFFFAOYSA-N 295.298 2.242 30 40 CEEB COC(=O)[C@@]1(C)[C@@H]2C[C@@H]([C@H]3O[C@H]23)[C@H]1C(=O)c1ccccc1 101139334 MKYZMQHQZWVLQX-ZHXYFJCDSA-N 286.327 2.082 30 40 CEEB C=CCOC(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1 44970386 FPIUKKOAVPEAFF-BJMVGYQFSA-N 271.316 2.321 30 40 CEEB C=C(C)COC(=O)CCNC(=O)Nc1ccccc1 12801515 SSXDGLCXVJFNRH-UHFFFAOYSA-N 262.309 2.318 30 40 CEEB C=CCN(CC=C)C(=O)NCCC(=O)N1CCCC[C@H]1C 69743733 IFSYFBMSFKXEAH-CQSZACIVSA-N 293.411 2.161 30 40 CEEB COC(=O)[C@H](NCc1c(C)noc1C)c1cccc(C#N)c1 83030798 QXYHAQTYMSBMHI-OAHLLOKOSA-N 299.330 2.167 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1 16101222 STVGOFZEVBFLBO-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB N#Cc1c(-c2ccccc2)nc2n(c1=O)CCCS2 7995222 LAFGQDFURYGTEK-UHFFFAOYSA-N 269.329 2.278 30 40 CEEB N#Cc1c(Cl)cccc1S(=O)(=O)Nc1ccon1 95995612 AMJBWNAYGQNIAT-UHFFFAOYSA-N 283.696 2.000 30 40 CEEB CC(C)CNC(=O)CCCC(=O)Nc1ccccc1C#N 89840235 VCVYHSARJSTCLQ-UHFFFAOYSA-N 287.363 2.439 30 40 CEEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 408719007 FIBCQIUCIIDBNX-PUXCZPBRSA-N 292.338 2.493 30 40 CEEB CCS(=O)(=O)C[C@H](C)Nc1ccc(C#N)c(Cl)c1 79097145 RFBYKBUNMUCLHA-VIFPVBQESA-N 286.784 2.447 30 40 CEEB CCOc1c(/C=C2\C(=O)ON=C2C)cccc1OC 96193658 IBZRMUJLWQIWFE-FLIBITNWSA-N 261.277 2.410 30 40 CEEB C=CCN1CCC(NC(=O)c2ccc(OC)cc2)CC1 96182334 VAEZWMZQOFNPMX-UHFFFAOYSA-N 274.364 2.075 30 40 CEEB C=CCNc1nn(-c2cccc(C)c2C)nc1C(=O)O 256046358 FLDYIROQBFWHSW-UHFFFAOYSA-N 272.308 2.180 30 40 CEEB N#Cc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1 42797455 VIQSZXCIVOOFFY-INIZCTEOSA-N 293.374 2.107 30 40 CEEB N#Cc1ncn(Cc2ccc3ccccc3n2)c1C#N 97046120 UXKGDHLWGFKRFQ-UHFFFAOYSA-N 259.272 2.223 30 40 CEEB O=C1Nc2ncccc2C(=O)/C1=C/c1ccc2c(c1)OCO2 5771066 CZACLUVXABUOCS-WDZFZDKYSA-N 294.266 2.029 30 40 CEEB COc1cccc(C#N)c1OCC(=O)N1CCCCCC1 206582289 MXORBPOKHDNJNR-UHFFFAOYSA-N 288.347 2.348 30 40 CEEB C=CCCC(=O)N1CC[C@H](Oc2nc(C)cc(C)n2)C1 390827766 JYZQSFUZFOWSHB-ZDUSSCGKSA-N 275.352 2.039 30 40 CEEB CN(CCC#N)S(=O)(=O)c1ccc(F)c(Cl)c1 8920303 HSVVFUGDEJWEBI-UHFFFAOYSA-N 276.720 2.013 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1 100059323 CRHXIZRVMKNXJI-AJNGGQMLSA-N 290.322 2.260 30 40 CEEB C#CCNC(=O)N1CC=C(c2ccc(F)cc2)CC1 10224536 UBCJEMJCLIOUKX-UHFFFAOYSA-N 258.296 2.258 30 40 CEEB CC[C@H](CC#N)NC(=O)c1cc(Br)cn1C 54184112 NKKZIHLELJGCIB-SECBINFHSA-N 284.157 2.210 30 40 CEEB C=CCNC(=S)/N=c1/ccccn1Cc1ccccc1 100589020 QGSQGVMDJJAAJC-SDXDJHTJSA-N 283.400 2.498 30 40 CEEB O=C1CS/C(=N/c2ccccc2)N1c1ncccn1 104197544 UEHMMMQKAPTUHW-DTQAZKPQSA-N 270.317 2.244 30 40 CEEB CCOC(=O)[C@H]1C/C(=N/O)c2ccc(OC)c(OC)c2C1 103049681 KTUMPXMEEQLUPT-RESDFBCNSA-N 293.319 2.008 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)C[C@@H]1C=CCC1)CCO2 107775497 LCDBDOVYKZHCNN-ANQUJSFKSA-N 291.391 2.304 30 40 CEEB C=CCNC(=O)c1cc2cnn(C(C)C)c2nc1C 12606024 AXJXSJMEZXDOBM-UHFFFAOYSA-N 258.325 2.236 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccn1 20638057 AZBAJSKQQKKUGX-YGRLFVJLSA-N 289.298 2.113 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(F)cc2)C(=O)O1 3326328 CCXVQRRMKAWQGO-GBXSZLQWSA-N 274.247 2.054 30 40 CEEB C/N=C(\Nc1cc(OC)c(OC)c(OC)c1)N[C@@H]1C[C@H]1C 75611795 JRXDGFBAWSJKBX-MWLCHTKSSA-N 293.367 2.108 30 40 CEEB CC[C@H](CC(=O)N1CCOC[C@@H]1C#N)c1ccccc1 81739792 WMXHHHJZNLBUCY-HIFRSBDPSA-N 272.348 2.321 30 40 CEEB COCC#CCSc1nc(-c2ccccc2F)n[nH]1 83897764 NNGVQRPHDSORGQ-UHFFFAOYSA-N 277.324 2.353 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccnc1 20638066 VPQWHCHTVAMJSU-RISCZKNCSA-N 289.298 2.113 30 40 CEEB CCN(CC)CC#C[C@H](C)OC(=O)c1scnc1C 95429455 AELIEJHBKAQEIO-NSHDSACASA-N 280.393 2.342 30 40 CEEB Cc1nn(C)cc1CCC(=O)N(C)c1ccccc1C#N 89544324 IDBFILJZBYFATE-UHFFFAOYSA-N 282.347 2.196 30 40 CEEB CC[C@H](C)Oc1ccccc1/C=N\NC(N)=S 408603584 RUFCBOLDGPGSHR-JNNKLVPLSA-N 251.355 2.031 30 40 CEEB C=CCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2C)C1 72389595 UHURNFRTHMHXEJ-ZDUSSCGKSA-N 298.390 2.092 30 40 CEEB COc1nccc(=N/C(O)=N/CCC2=CCCCC2)[nH]1 330022074 YZHBSNVUGYLUIF-UHFFFAOYSA-N 276.340 2.124 30 40 CEEB C[C@@H](C#N)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 3157416 DPLGQJZYXGYRBJ-QBBOHKLWSA-N 260.249 2.311 30 40 CEEB Cc1nc(NC[C@@H]2CCCO2)c(C#N)c(C#N)c1C 78550139 ROJYSZVHDCDBKC-NSHDSACASA-N 256.309 2.033 30 40 CEEB CC[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 30142975 GDNJZZSGLNLXKV-CQSZACIVSA-N 277.412 2.451 30 40 CEEB C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1cccc(C#N)c1 32902012 VXBZOWQSFFQLOO-SNVBAGLBSA-N 273.336 2.048 30 40 CEEB C[C@@H]1[C@@H]2CCC[C@@H](/C2=N/NC(N)=S)[C@@]2(O)CCCC[C@H]12 100644070 DVQKHKQWMFXJLD-UZMXUGAFSA-N 295.452 2.163 30 40 CEEB COC(=O)c1ccoc1COC(=O)c1ccc(C#N)cc1 23446587 MVSUIGBUCVOTAC-UHFFFAOYSA-N 285.255 2.295 30 40 CEEB CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 4015923 BBSKEWSERCRTMH-VKAVYKQESA-N 296.286 2.387 30 40 CEEB O=S1(=O)CC[C@@H](/N=C/c2cccc3ccccc23)C1 16742095 ZUQMRWMUMPQKKI-DWKHYPNZSA-N 273.357 2.446 30 40 CEEB Cc1cc(C#N)ccc1S(=O)(=O)OCC(F)(F)F 97002704 GFHTUCJCLFFENM-UHFFFAOYSA-N 279.239 2.134 30 40 CEEB N#Cc1c(C(F)(F)F)cc(-c2cccs2)n(N)c1=O 84483 YPYUGTWCAKILMY-UHFFFAOYSA-N 285.250 2.181 30 40 CEEB biogenic C/N=C(/NCC[C@H](C)N1CCCCC1)NCc1ccco1 181378593 PBMWVGUKUDRMKV-AWEZNQCLSA-N 292.427 2.209 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@](Br)([C@H]1[C@H]35)[C@@H]24 245231316 BJSOAUZECWKNAA-IWQLCZANSA-N 254.127 2.112 30 40 CEEB C=C(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2 255187204 BWFFAUNVRUTMDD-XQLPTFJDSA-N 292.423 2.398 30 40 CEEB C=C(C)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O 58289889 AEINKFRPBGSZAX-UHFFFAOYSA-N 276.292 2.097 30 40 CEEB COc1cc(SC)c(B2OC(C)(C)C(C)(C)O2)cn1 209809962 SSCUYGGVHXUZDL-UHFFFAOYSA-N 281.186 2.111 30 40 CEEB Cn1cc2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2n1 575631116 YJWRMADPBRFYSB-UHFFFAOYSA-N 276.120 2.012 30 40 CEEB Cn1ncc(C#N)c1NC(=O)c1cc2ccccc2o1 11226830 UEEDGTXBZHJXGT-UHFFFAOYSA-N 266.260 2.290 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 101506888 KBGYUCWTJCFZRI-OKILXGFUSA-N 268.316 2.233 30 40 CEEB CC(=O)C1=C(NCc2nc3ccccc3[nH]2)CCCC1=O 100168110 CBZPLZYSLFLGDW-UHFFFAOYSA-N 283.331 2.249 30 40 CEEB N#C[C@@H](CN1CCc2ccccc2C1)[C@H](O)c1ccncc1 12537012 AAKNPQBQTLIYBB-ZWKOTPCHSA-N 293.370 2.313 30 40 CEEB C#CCNC(=O)[C@H](C)Sc1cc(F)ccc1F 26996777 DLRVUNZEVSCLTB-QMMMGPOBSA-N 255.289 2.195 30 40 CEEB C[C@H]1CCCN(C(=O)c2ccc(NC(=O)CC#N)cc2)C1 14242246 KNGZAZHALSVDIS-LBPRGKRZSA-N 285.347 2.411 30 40 CEEB CN1CCN(c2oc(-c3cccs3)nc2C#N)CC1 4995423 CWYUBHXFEZCYQB-UHFFFAOYSA-N 274.349 2.027 30 40 CEEB N#CC1(C(=O)N2CCC[C@@H](CCC(=O)O)C2)CCCC1 97045120 QXFXBJGBWUURSI-LBPRGKRZSA-N 278.352 2.174 30 40 CEEB CC(C)(C)OC(=O)[C@H](C#N)c1nccnc1Cl 71790891 MBNOANHOMYFZOS-SSDOTTSWSA-N 253.689 2.079 30 40 CEEB in-vitro C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CC 222901558 CMXYLIDDNSFUOB-GFCCVEGCSA-N 292.354 2.255 30 40 CEEB COc1ccccc1/N=C/c1[nH]nnc1[Si](C)(C)C 221821081 BTBQIPYKXFCSER-NTEUORMPSA-N 274.400 2.109 30 40 CEEB Cc1cccc(NC[C@@H]2CCN([C@@H](C)CC#N)C2)n1 97200943 YBWRZWKXBDFBMS-KBPBESRZSA-N 258.369 2.426 30 40 CEEB COc1ccc(Cl)c(-n2nc(C)c(C#N)c2N)c1 604941584 LZVBRZMTMYVKKQ-UHFFFAOYSA-N 262.700 2.297 30 40 CEEB Cc1nc(Br)ccc1B1OC(C)(C)C(C)(C)O1 169997137 GUSAYHQGSSVHMQ-UHFFFAOYSA-N 297.989 2.452 30 40 CEEB in-vitro N=C(NCc1ccccc1)/C(N)=N/Cc1ccccc1 1677668 HMPPFFVKPFBATJ-UHFFFAOYSA-N 266.348 2.311 30 40 CEEB CCCCN/C(C)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 100177396 GBWYMHAXSNCRKL-RSKUSDAESA-N 295.379 2.007 30 40 CEEB COc1ccccc1CN/N=C/c1ccc(O)c(O)c1 20761990 DHQJUGKCSZKKHX-CXUHLZMHSA-N 272.304 2.230 30 40 CEEB O=C(Nc1ccc(F)cc1)/C(=C1\CCCCCN1)[N+](=O)[O-] 25329586 SKFRWVPLOUZKLH-SEYXRHQNSA-N 293.298 2.416 30 40 CEEB C#CCN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 48368206 XXQWHDPGVULHQX-UHFFFAOYSA-N 283.297 2.246 30 40 CEEB N#Cc1ccccc1NC(=O)Cc1ccccc1C(=O)O 71281204 NADXUPXCDFPCNT-UHFFFAOYSA-N 280.283 2.438 30 40 CEEB C=C[C@H](C)NC(=O)N1CCN([C@H](C)c2ccccn2)CC1 95943328 YDSCVCZRIHNUGG-UONOGXRCSA-N 288.395 2.044 30 40 CEEB C/N=C(/NCC1(c2ccccc2)CC1)N1CCCC1 72270950 BONZITRTXHAFJK-UHFFFAOYSA-N 257.381 2.389 30 40 CEEB N#Cc1ccc(CN2CCNC(=O)[C@@H]2c2cccs2)cc1 72800456 QDQUJAKCOXTZDB-HNNXBMFYSA-N 297.383 2.293 30 40 CEEB CN(/N=C\c1ccc(Cl)c(Cl)c1)C1=NCCN1 17253838 MFQXSPRVEFLOAH-APSNUPSMSA-N 271.151 2.218 30 40 CEEB Cc1cccc(/C=C/C(=O)C(CN(C)C)CN(C)C)c1 1582572 XLJZTMBTUBNXEF-MDZDMXLPSA-N 274.408 2.317 30 40 CEEB C#Cc1cccc(NCC(=O)NC2(C#N)CCCCC2)c1 23901970 JFLJRKCZGGTWLT-UHFFFAOYSA-N 281.359 2.422 30 40 CEEB C=C1C[C@H](CCCC[C@H]2CC(=C)C(=O)O2)OC1=O 1740897 QNKCYUSAONUMSY-RYUDHWBXSA-N 250.294 2.290 30 40 CEEB Cc1ccc(/N=C2/S[C@H](C(=O)O)CC(=O)N2C)cc1C 17836853 QXKFTZUXGCZZHR-AKCBPTIMSA-N 292.360 2.339 30 40 CEEB C[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1 4902517 WPQUZUFEAYSXQP-NSHDSACASA-O 272.284 2.082 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccco1 20638108 VPNQOUWNXGHDQQ-RNCFNFMXSA-N 278.271 2.311 30 40 CEEB C#CC[C@@H](C)NC(=O)Nc1ccc(NC(=O)OC)cc1 97010105 MJRWQKUQOLWZEJ-SNVBAGLBSA-N 275.308 2.398 30 40 CEEB COc1cccc(CSc2ncc(C#N)c(N)n2)c1 9378841 ZOZPAEKZTHDGNU-UHFFFAOYSA-N 272.333 2.231 30 40 CEEB CN(CC#N)CCC(=O)Nc1cccc(Br)c1 71914549 MTWHTSWWKXCACS-UHFFFAOYSA-N 296.168 2.233 30 40 CEEB CCn1cc(/C=C2\Oc3cc(O)ccc3C2=O)cn1 111998636 MFFVJKGRJHPGQJ-ACAGNQJTSA-N 256.261 2.225 30 40 CEEB Cc1noc(-c2cccn(Cc3ccccc3C#N)c2=O)n1 75166101 MSIJZQSYKPUEQF-UHFFFAOYSA-N 292.298 2.127 30 40 CEEB O=S(=O)(/N=C(\O)C1CC1)N1CCCc2ccccc21 78556601 UJEAQUISSODKDL-UHFFFAOYSA-N 280.349 2.051 30 40 CEEB Cc1nn(C)c(C)c1C(=O)[C@@H](C#N)c1ccc(F)cn1 80421332 SMULKRHZOYUCIQ-NSHDSACASA-N 272.283 2.061 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1ccc(Br)o1 96416194 ROULVIBRTGFBFP-UHFFFAOYSA-N 296.142 2.087 30 40 CEEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 245226962 UHCGISYOFZMSBM-DHAVCBTHSA-N 280.327 2.136 30 40 CEEB CCCC(=O)NC[C@H]1CCCN(c2cc(C#N)ccn2)C1 287777593 IFGJYAOQNLIQNH-CQSZACIVSA-N 286.379 2.086 30 40 CEEB CCOc1ccc(C#N)cc1NCc1nc(C)no1 49066602 SACLXWZZKPLTDN-UHFFFAOYSA-N 258.281 2.261 30 40 CEEB N#Cc1c(CN2CCc3cncnc3C2)cn2ccccc12 69593043 UTLMFROQKIYOQK-UHFFFAOYSA-N 289.342 2.159 30 40 CEEB C[C@H](CC#N)N1CCC(OC[C@@H]2CCCCO2)CC1 89894465 LQISDFLYTSXBGA-HIFRSBDPSA-N 266.385 2.339 30 40 CEEB C[C@@H](NCCOc1cccc(C#N)c1)[C@H]1CCCOC1 390833736 MCRBJJWIGHGDAU-HIFRSBDPSA-N 274.364 2.342 30 40 CEEB N#Cc1cccc(C(=O)N[C@H]2CCN(c3nccs3)C2)c1 206807889 ZTVBBOOTLQYZBQ-ZDUSSCGKSA-N 298.371 2.023 30 40 CEEB CC1(C)OB(C2=N[C@H]([C@H]3CCCCO3)N=C2)OC1(C)C 584578824 NZNPITNHSIZLDS-ZYHUDNBSSA-N 278.161 2.038 30 40 CEEB C=CCNC(=O)Nc1nnc(-c2cccs2)o1 56906013 KBBDFHXVXSCOGO-UHFFFAOYSA-N 250.283 2.106 30 40 CEEB CC(C)Cc1cc(C(=O)OCC2(CC#N)CC2)[nH]n1 76091121 FZQYRWIOEWDSGK-UHFFFAOYSA-N 261.325 2.459 30 40 CEEB CN(CC#N)C(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 69535248 YLDMWSQRBAPFTQ-CQSZACIVSA-N 289.354 2.020 30 40 CEEB CCONC(=O)[C@H](Oc1ccccc1C#N)C(C)C 65515635 QLINIJPQHYBNCI-CYBMUJFWSA-N 262.309 2.029 30 40 CEEB N#Cc1ccccc1S(=O)(=O)NCc1ccc(F)cc1 7376680 HGDNHQAWWGBCQU-UHFFFAOYSA-N 290.319 2.176 30 40 CEEB CCOC(=O)Cc1csc(S[C@H](C)C#N)n1 7784339 OTOIQAYNZXKATB-SSDOTTSWSA-N 256.352 2.253 30 40 CEEB CN(C)CCn1c(N)c(C#N)c2c(c1=S)CCCC2 9303179 YIUKBFAEAKNZPC-UHFFFAOYSA-N 276.409 2.112 30 40 CEEB C=CCNC(=O)Nc1ccc(-c2nc(C)n[nH]2)cc1 71799565 VXFKJSBETZEGNH-UHFFFAOYSA-N 257.297 2.088 30 40 CEEB CC(C)(C)[C@H](O)CCNC(=O)c1cccc(C#N)c1 75157719 PGIAHIHCFOBKFV-CYBMUJFWSA-N 260.337 2.085 30 40 CEEB N#Cc1ccc(NC(=O)CCC(=O)Nc2cccnc2)cc1 199422813 GUCLJSRZBKBJJQ-UHFFFAOYSA-N 294.314 2.311 30 40 CEEB C=CCN1CCC(NC(=O)c2sccc2C)CC1 96182329 MIRPHHMEOOTPCW-UHFFFAOYSA-N 264.394 2.437 30 40 CEEB N#Cc1ccc(N[C@@H]2CCO[C@]3(CCSC3)C2)nc1 96481062 ZLYVEKBILQWBEC-TZMCWYRMSA-N 275.377 2.420 30 40 CEEB N#Cc1cncc(I)c1Cl 96515756 URJMTRSLTCWFQP-UHFFFAOYSA-N 264.453 2.211 30 40 CEEB O=S(=O)(/N=C(\O)c1ccoc1)c1cncc(Cl)c1 95440723 HQTGFJHNJOBFAI-UHFFFAOYSA-N 286.696 2.022 30 40 CEEB C=CCNC(=S)Nc1ccc(N(C)C(C)=O)cc1 5498695 KTRHARLAVFCGFN-UHFFFAOYSA-N 263.366 2.142 30 40 CEEB N#Cc1c(C(F)(F)F)nn(Cc2ccccc2)c1N 5603754 QYFUJFULHZMTON-UHFFFAOYSA-N 266.226 2.404 30 40 CEEB CO[C@H](CCSC)CNC(=O)c1ccc(C#N)cc1 1775967845 DVEPKCDRLHXHKG-CYBMUJFWSA-N 278.377 2.056 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(C)CCOCC1)C2 2282328 YVKUJXABNDTVLV-JJRVBVJISA-N 296.431 2.221 30 40 CEEB N#Cc1cnc(SCc2ccccc2F)nc1N 7045464 AJEADBPIHAIESM-UHFFFAOYSA-N 260.297 2.362 30 40 CEEB N#Cc1cccc(C(=O)NCCc2nc3ccccc3[nH]2)c1 22313705 ULVBWDIRTSAEFI-UHFFFAOYSA-N 290.326 2.407 30 40 CEEB O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 897612 WBEFUVAYFSOUEA-PQMHYQBVSA-N 286.239 2.125 30 40 CEEB biogenic,in-vitro C=CCNC(=O)NC(=O)CN(CC)c1cc(C)ccc1C 54275552 FCYFCNSCVYRFIU-UHFFFAOYSA-N 289.379 2.142 30 40 CEEB COc1cccc(CNC(=O)CNc2cccc(C#N)c2)c1 24040459 XEUXWSLISRIDGM-UHFFFAOYSA-N 295.342 2.295 30 40 CEEB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(OC[C@@H]1CO1)C2 103716086 GPNRJJKXTODYLX-GMXVVIOVSA-N 283.368 2.332 30 40 CEEB C[C@@H](Nc1ncnc2[nH]cnc12)c1ccc(C#N)cc1 37749737 XFGHINGPKVTPRT-SECBINFHSA-N 264.292 2.398 30 40 CEEB CN(C)[C@@H](CN/C(N)=N/Cc1ccco1)c1cccs1 58171422 BQDNTTXKSIBORS-LBPRGKRZSA-N 292.408 2.048 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H](CO)Cc1ccccc1 69653535 AZIXUKAPENDHJH-AWEZNQCLSA-N 297.314 2.482 30 40 CEEB Cc1cc(Cn2cc(C#N)c(=O)c3ccccc32)no1 69977131 CZQPUQDGSZAXML-UHFFFAOYSA-N 265.272 2.218 30 40 CEEB Cc1cnn(C[C@@H]2CCCN2C[C@H](C#N)CCC#N)c1 71876989 ULNYJLLKPWKRSG-GJZGRUSLSA-N 271.368 2.099 30 40 CEEB C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1CCCC#N 71890258 JQEAURQERLVZCI-GFCCVEGCSA-N 267.373 2.231 30 40 CEEB Cc1ccc(S(=O)(=O)N[C@H](C#N)C(C)(C)C)cc1 75110381 MVKNRXSXLHEETC-GFCCVEGCSA-N 266.366 2.212 30 40 CEEB N#Cc1ccc(O[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])c1 43414617 INWHEUZGJOEODT-WCQYABFASA-N 262.265 2.149 30 40 CEEB CCC(CC)CS(=O)(=O)/N=C(\O)c1ccoc1 79037109 DAONAXLLUGYRDD-UHFFFAOYSA-N 259.327 2.350 30 40 CEEB Cn1cc([C@H](NC(=O)c2ccc(C#N)cn2)C(C)(C)C)cn1 96446732 BWCJUTAYDNXTQT-AWEZNQCLSA-N 297.362 2.204 30 40 CEEB O=c1cc(C(F)F)c2ccccc2n1C[C@@H]1CO1 96529338 CCHDZPKUMWYZJH-MRVPVSSYSA-N 251.232 2.338 30 40 CEEB CCCCCCCCS(=O)(=O)C1=CS(=O)(=O)CC1 97949568 VUIUVMGKKOWWFW-UHFFFAOYSA-N 294.438 2.422 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@]2(c3ccncc3)O[C@@H]2C1 252483403 FAVNUCIWHGJTFL-IUODEOHRSA-N 276.336 2.317 30 40 CEEB N#Cc1ccccc1COC(=O)c1cc(O)ccc1O 19075508 IFRFKOXJNRNVLL-UHFFFAOYSA-N 269.256 2.326 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cccs1)[C@@H]1C[C@H]31 169332548 OECXUCUSQUVKMW-KYTJZHQXSA-N 298.367 2.135 30 40 CEEB CCCCC(=O)NC1=C(OC)C(=O)c2ccccc2C1=O 1722545 GNRKPMMTWNNITK-UHFFFAOYSA-N 287.315 2.230 30 40 CEEB N#Cc1c(N)n(C[C@@H]2CCCO2)c2nc3ccccc3nc12 2653476 FCQFQHMXZXTQMH-JTQLQIEISA-N 293.330 2.217 30 40 CEEB Cc1c(C#N)c(SCC(=O)NC2CC2)nc2c1CCC2 22120692 UCGQGRITNFZASD-UHFFFAOYSA-N 287.388 2.121 30 40 CEEB N#Cc1cn(Cc2csc3ccccc23)c(=O)nc1O 48229534 YFWVDNGZIVNDBG-UHFFFAOYSA-N 283.312 2.084 30 40 CEEB CCCCOCCC/N=C(\O)N[C@H](C(=O)O)[C@@H](C)CC 82076690 SOFBXNOXGLGDOP-RYUDHWBXSA-N 288.388 2.196 30 40 CEEB C=CCNC(=O)c1ccc(-n2nc(C)cc2C)cc1 8491391 DPZJAESRSWJQQJ-UHFFFAOYSA-N 255.321 2.405 30 40 CEEB C[C@@H](Oc1ccccc1C#N)C(=O)NCC(F)(F)F 9885649 FLPJZCXKLLBDPN-MRVPVSSYSA-N 272.226 2.004 30 40 CEEB Cc1cc(C)c(C#N)c(N(C)Cc2nnc3ccccn23)n1 79089506 SDLWDBZVCDABNM-UHFFFAOYSA-N 292.346 2.249 30 40 CEEB CN(Cc1nccn1CC(F)(F)F)c1ccc(C#N)nc1 97227434 SVERRMVHNGDKFL-UHFFFAOYSA-N 295.268 2.348 30 40 CEEB N#Cc1ccc(Cn2nnc(-c3ccc(F)cc3)n2)cc1 5492101 NFMCXTJQUQYAGA-UHFFFAOYSA-N 279.278 2.399 30 40 CEEB C=CCNC(=O)CSc1nc(C)cc(C(F)F)n1 2789960 HYJHTUKZBXNSOC-UHFFFAOYSA-N 273.308 2.117 30 40 CEEB C=CCNC1=NN=C(c2ccc([N+](=O)[O-])cc2)CS1 12569019 UHVJEYFIRARAOM-UHFFFAOYSA-N 276.321 2.177 30 40 CEEB CCOc1ccc(/C=N/N2C(=O)CSC2=S)cc1 12650153 UQKLFFCASXRGII-NTUHNPAUSA-N 280.374 2.280 30 40 CEEB C=CCNC(=S)N(C)Cc1cc(=O)[nH]c2ccccc12 13725877 USRAAJIMVMJFAI-UHFFFAOYSA-N 287.388 2.020 30 40 CEEB Oc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1 6223165 UCMMKNYRAILPBD-GZTJUZNOSA-N 285.372 2.390 30 40 CEEB CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccc(C(C)C)cc1 5343488 WOSQDNQPEMIELH-AWEZNQCLSA-N 289.331 2.044 30 40 CEEB C[C@@H](N(C)C[C@H](O)COc1ccc(C#N)cc1)C1(C)CC1 79053534 VBWRFZLTXRBUJN-HIFRSBDPSA-N 288.391 2.418 30 40 CEEB C=C[C@@H](CC(=O)Nc1n[nH]c(OC)n1)c1ccccc1 97048534 NGYIXYUDKOMLNC-JTQLQIEISA-N 272.308 2.112 30 40 CEEB COc1ccc(C#N)cc1CN1[C@@H](C)CCC[C@H]1CO 95999296 PEHRUOQLLSPVOD-WFASDCNBSA-N 274.364 2.302 30 40 CEEB N#C[C@H]1CC[C@@H](OC(=O)c2ccc3c(c2)OCO3)C1 89800370 GZTIOLKHLLKMLN-GXSJLCMTSA-N 259.261 2.264 30 40 CEEB N#CC(C#N)(c1ccc(O)cc1)c1ccc(O)cc1 39383224 BMDUPNJKQSPDQS-UHFFFAOYSA-N 250.257 2.431 30 40 CEEB CCOCCn1c(C#N)cc(N)c1OCCC(C)(C)OC 225878439 UTYMCDNNJFLCHT-UHFFFAOYSA-N 295.383 2.172 30 40 CEEB CCN(CC)/C(N)=N/C[C@H]1COC2(CCCCCC2)O1 97231458 WAEDAMVCRNCMJR-ZDUSSCGKSA-N 283.416 2.109 30 40 CEEB CC1(C)OB(C2=CC3(CCC2)OCCO3)OC1(C)C 261507748 LXRNKXAAEITDRF-UHFFFAOYSA-N 266.146 2.471 30 40 CEEB C=CCN1CC(=O)N([C@H]2CCc3c(C)cccc32)C1=O 761255114 LKCGMRHZRBFXFD-AWEZNQCLSA-N 270.332 2.433 30 40 CEEB Cn1cc([C@@H]2CCCN2C(=O)c2sccc2C#N)cn1 78747894 XMMKCGBCLIDBIO-LBPRGKRZSA-N 286.360 2.331 30 40 CEEB N#Cc1cccc(C(=O)N2CC[C@H](Oc3nccs3)C2)c1 585320315 VMLNRDXRYNRYPU-ZDUSSCGKSA-N 299.355 2.308 30 40 CEEB N#Cc1ccc(N)cc1OCCCN1CCCCC1 1661278 DKYCNIOGPKUGBC-UHFFFAOYSA-N 259.353 2.395 30 40 CEEB CCC[C@H](C#N)NC(=O)c1ccc(Br)o1 40352591 YMCQFDQOKHCMKO-SSDOTTSWSA-N 271.114 2.464 30 40 CEEB Cc1ccccc1/N=C1/S[C@H](CC(=O)O)C(=O)N1C 4942618 GOIISWSPEYRRBG-WBNXYMAISA-N 278.333 2.031 30 40 CEEB COC[C@H](O)CNc1c(C#N)cnc2ccc(Cl)cc12 76063371 BOIGNGSGNRMRCI-LLVKDONJSA-N 291.738 2.179 30 40 CEEB COc1cc(C#N)ccc1O[C@@H]1CCCN(C(C)C)C1=O 176859448 DAAYKLDQKNSTSU-CQSZACIVSA-N 288.347 2.345 30 40 CEEB CC/N=C1\S/C(=C\c2cccn2C)C(=O)N1CC 109596699 ICOOIPHFRGRUBF-VNBGKYRTSA-N 263.366 2.337 30 40 CEEB N#Cc1ncn(Cc2csc(C3CCCC3)n2)n1 49493217 BBDGHBUKDOVTIZ-UHFFFAOYSA-N 259.338 2.312 30 40 CEEB N#Cc1ccc(CN2CCC[C@@H]2Cn2cccn2)cc1 69950199 KDPZRODAAXDIDF-MRXNPFEDSA-N 266.348 2.419 30 40 CEEB CCO[C@H]1C[C@H](Nc2nccnc2C#N)C12CCCC2 78584627 KUWFRPGZXKCJRY-STQMWFEESA-N 272.352 2.498 30 40 CEEB CC#CCNC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] 97107492 IHRXRTGVPHUAPK-UHFFFAOYSA-N 298.751 2.480 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 218336702 PBYKIAFPTBRJQB-VXGBXAGGSA-N 294.763 2.274 30 40 CEEB CCC[C@H](C#N)NC(=O)C1=NO[C@H](c2ccccc2)C1 69527608 JNHCSPSLXMKSPD-OCCSQVGLSA-N 271.320 2.312 30 40 CEEB C=CCC1(/C(=C/CC)CCC)C(=O)NC(=O)NC1=O 5080879 OAXCNEGKEMSUDI-JXMROGBWSA-N 264.325 2.051 30 40 CEEB O=C(O)COc1ccc2c(c1)O/C(=C/c1ccco1)C2=O 2437698 CXMMRNHHOKPGNJ-NTUHNPAUSA-N 286.239 2.359 30 40 CEEB CC(=O)[C@H]1[C@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C 5712890 CLGNSQRSVORXGC-NJNCZSALSA-N 283.327 2.451 30 40 CEEB O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N/CCO 101499034 YVSHJRUNVVHJRZ-HMHNVIDESA-N 259.305 2.008 30 40 CEEB CCOC(=O)C[N+](C)(C)[C@H](C#N)[C@H](C)c1ccccc1 1610944 CYYCSBUIYCSPJR-UKRRQHHQSA-N 275.372 2.322 30 40 CEEB COc1cc(/C=C/C(=O)O[C@H](C)C#N)ccc1OCC#N 4318968 NHNQKIUDQBOULU-DUMNWFOQSA-N 286.287 2.066 30 40 CEEB Cc1ccnc(N/C=C2\C(=O)Oc3ccccc3C2=O)c1 102814929 HFGWLQWVUQVYBL-XFXZXTDPSA-N 280.283 2.488 30 40 CEEB S=C(N/N=C/c1ccncc1)Nc1ccccc1 17747181 QCORIWKQACWACT-XNTDXEJSSA-N 256.334 2.402 30 40 CEEB CCCOc1ccccc1/C=N/Nc1cc[nH]c(=O)n1 4898454 UZMSVTUEQINVJJ-MHWRWJLKSA-N 272.308 2.005 30 40 CEEB Cc1cccc(C(=O)NCC(=O)Nc2cccc(C#N)c2)c1 8114943 OCXBJTRZXOZIFW-UHFFFAOYSA-N 293.326 2.235 30 40 CEEB O=C(CCc1nc2ccccc2s1)/N=C1/NCCS1 36724860 RBFXDTHOGNGFJA-UHFFFAOYSA-N 291.401 2.448 30 40 CEEB CCOC[C@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(C)cc1 218247029 UWTNYAZMCDDIGG-KKUMJFAQSA-N 293.388 2.052 30 40 CEEB C#CCn1c(=O)ccc2cc(Br)ccc21 77008107 SSNBMJSLISMOPQ-UHFFFAOYSA-N 262.106 2.397 30 40 CEEB C#CCNC(=O)CCCOc1ccccc1Cl 50552432 GLTMBFNXKAOBEP-UHFFFAOYSA-N 251.713 2.248 30 40 CEEB CC/N=C(/NCC)NCCCn1cnc2ccccc21 69982983 IYILILAOMVGFOK-UHFFFAOYSA-N 273.384 2.001 30 40 CEEB C[C@@](C#N)(NC(=O)CNc1cccc(F)c1)C1CC1 30285701 GXVKDOBRXGQFNS-AWEZNQCLSA-N 261.300 2.046 30 40 CEEB C#CCNC(=O)NCCSCc1ccc(C)cc1 29325191 TWUCYGYMMTXKPT-UHFFFAOYSA-N 262.378 2.161 30 40 CEEB N#Cc1ccccc1CSc1nnnn1CC(F)(F)F 69437754 ZWQACRRTVFVXRM-UHFFFAOYSA-N 299.281 2.399 30 40 CEEB CCCC#CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600696 QZVNBFWAMKHIQF-UHFFFAOYSA-N 292.247 2.463 30 40 CEEB Cc1ccccc1-c1nc(C#N)c(NCCN(C)C)o1 4981784 LKAXLFLQXNXKEL-UHFFFAOYSA-N 270.336 2.495 30 40 CEEB C#CCOc1cc(F)ccc1NC(=O)CN(CC)CC 76088048 LRZCSVHLSBEANP-UHFFFAOYSA-N 278.327 2.118 30 40 CEEB COc1cc(/C=N\O)ccc1OCc1cccnc1 104439818 QWRZOIMPFIKEMI-SXGWCWSVSA-N 258.277 2.477 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O 100184496 WDDAADQWTOOAQF-YGNQVGSDSA-N 290.322 2.116 30 40 CEEB CCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\O)C1 104252918 IJSMKMQPDLPVSD-KNGSCNOGSA-N 258.318 2.203 30 40 CEEB CC(C)(C#N)c1ccc(NC(=O)C2=COCCO2)cc1 25438391 HQHNEJBEJLSICD-UHFFFAOYSA-N 272.304 2.314 30 40 CEEB N#Cc1cccc(OS(=O)(=O)c2ccccc2C#N)c1 12768262 GZDAPMNTKARISU-UHFFFAOYSA-N 284.296 2.198 30 40 CEEB Cc1nc(C)n(C[C@H]2CCCN2Cc2ccccc2C#N)n1 69564467 RPYJPDPRLJXUEY-QGZVFWFLSA-N 295.390 2.431 30 40 CEEB C#C[C@H](C)OC(=O)c1nc(SC)n2ccccc12 96442448 REDJMRRGTNWZJX-VIFPVBQESA-N 260.318 2.235 30 40 CEEB CC(C)CN1CC[C@H](C/N=C(\N)N2CCCCCC2)C1 97015441 TVFKSWNISKUVRD-OAHLLOKOSA-N 280.460 2.155 30 40 CEEB CCc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(C#N)c1 97050490 AKQJGZZNHCQQAR-UHFFFAOYSA-N 285.307 2.374 30 40 CEEB C=CCNC(=O)Nc1ccc(N2CCO[C@H](C)C2)cc1 97002651 BEFPRKSPHVCBSE-GFCCVEGCSA-N 275.352 2.219 30 40 CEEB CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ncccc1C#N 72268340 JDCKZONTHGSVKJ-CABCVRRESA-N 298.390 2.323 30 40 CEEB C[C@@H]1CCC[C@]1(C#N)NC(=O)[C@@H](C1CC1)N1CCCC1 97376670 FWAZMCJEQQEGFK-XNRPHZJLSA-N 275.396 2.059 30 40 CEEB C#CCO[C@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O 217811681 FIIOTWFVESADMD-ZDUSSCGKSA-N 298.216 2.455 30 40 CEEB CC(C)CCNC(=O)CCC(=O)Nc1ccc(C#N)cc1 199422748 AGABPBHOEISYAJ-UHFFFAOYSA-N 287.363 2.439 30 40 CEEB C[C@H](NC(=O)Nc1nncs1)c1ccc(C#N)cc1 43127570 MBCZVEGYTCREIM-QMMMGPOBSA-N 273.321 2.292 30 40 CEEB Cc1c(CNC2CCN(C(C)C)CC2)cc(C#N)n1C 14119745 QWIUYRUFHIUVRX-UHFFFAOYSA-N 274.412 2.168 30 40 CEEB C[Si](C)(C)C#Cc1ncc(Br)cn1 197205630 KWLZDUMSZSENOR-UHFFFAOYSA-N 255.191 2.468 30 40 CEEB CCCCOc1ccccc1/C=N/N=C(/N)S 6072747 MDONEAURFSRBOP-NTEUORMPSA-N 251.355 2.444 30 40 CEEB N#C/N=C(\N)c1sc2nc3c(cc2c1N)CCCCC3 4619177 SVXAPNMKYXGKDC-UHFFFAOYSA-N 285.376 2.334 30 40 CEEB C#Cc1cccc(N[C@H](C(N)=O)c2ccccc2)c1 40062411 LKGZGZJIMHJSMZ-HNNXBMFYSA-N 250.301 2.306 30 40 CEEB COC(=O)c1cc(C#N)c(=O)n(Cc2cc(C)ccc2C)c1 32902166 LNKSWPYORMUWDH-UHFFFAOYSA-N 296.326 2.172 30 40 CEEB C=CCNC(=O)CN1CCC[C@@H]1c1ccc(F)cc1 32901232 AUMBNKZDYOBISI-CQSZACIVSA-N 262.328 2.265 30 40 CEEB C=CCN1CNC(=S)N(c2ccc(Cl)cc2)C1 12363527 QELURTLOGMHNAX-UHFFFAOYSA-N 267.785 2.438 30 40 CEEB CN(CCC#N)C(=O)COC(=O)c1cccc2ccccc12 3285023 SNGIGLLOHCBDBJ-UHFFFAOYSA-N 296.326 2.369 30 40 CEEB N#Cc1ccc(CN2CCCC[C@H]2Cn2cncn2)c(F)c1 69739168 LLETWACTNHOUNH-HNNXBMFYSA-N 299.353 2.344 30 40 CEEB C#CCNC(=O)CSc1ccc(Br)cc1 15403969 PKLUKUOFWLKTIF-UHFFFAOYSA-N 284.178 2.291 30 40 CEEB N#Cc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 7308345 JWFFWRDNHOUZEA-UHFFFAOYSA-N 286.356 2.079 30 40 CEEB Cn1cc([C@H]2CCCN2C[C@H](C#N)CCC#N)cn1 71876869 YXPIMYRKGUDXMG-GXTWGEPZSA-N 257.341 2.001 30 40 CEEB N#Cc1ncn(CCCc2cccc(F)c2)c1C#N 97146203 KBFOILCXKFIESC-UHFFFAOYSA-N 254.268 2.398 30 40 CEEB C[C@@H](Nc1ccc(F)cc1C#N)C(=O)NC(C)(C)C 97635502 LEWLAUVGZGSSCG-SECBINFHSA-N 263.316 2.412 30 40 CEEB C#CCOc1ccc([C@H](C)N[C@H](CO)C(C)C)cc1 95969011 OCINAENTWSDFME-XJKSGUPXSA-N 261.365 2.366 30 40 CEEB C[C@@H](CC#N)N(C)Cc1ccc([N+](=O)[O-])cc1F 89894462 SATGDWBTOWLTOO-VIFPVBQESA-N 251.261 2.468 30 40 CEEB CSc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 198023518 OSNXRCLBQQBQEL-UHFFFAOYSA-N 251.160 2.103 30 40 CEEB CCOC(=O)[C@@H](C#N)CNc1cccc(OCC)c1 228907091 ZCFZOIVIKZBRPY-NSHDSACASA-N 262.309 2.200 30 40 CEEB CC(C)(CCC#N)CN1CCCC2(C1)OCCO2 97377026 LFAIBDQFODXYGR-UHFFFAOYSA-N 252.358 2.155 30 40 CEEB C=CCN1CCC(NC(=O)N2CCS[C@H](C)[C@H]2C)CC1 98010569 NJJHEWFGYDWXMU-CHWSQXEVSA-N 297.468 2.172 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C[C@H]1C=CCC1 96065767 HVYRUWGJUFYLAZ-LJIGWXMPSA-N 291.391 2.304 30 40 CEEB C[C@H]1CCC[C@@H](C)N1N[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345253 CUUTVEXDJZAFRI-MDKJCTRZSA-N 251.374 2.383 30 40 CEEB C#Cc1cccc(N(C)S(=O)(=O)N2CCC[C@@H](C)C2)c1 98013499 OMSRXBKIOLNFDH-CYBMUJFWSA-N 292.404 2.081 30 40 CEEB CN(CCCOCc1ccccc1)c1ccc(C#N)nn1 225580409 LAGFNNOHGBNJQV-UHFFFAOYSA-N 282.347 2.391 30 40 CEEB Cc1cc2c(cc3c(=O)n(CCCC#N)nc(C)n32)o1 13565484 SDRBUDDCEHYDIN-UHFFFAOYSA-N 270.292 2.163 30 40 CEEB COCCNC(=S)N/N=C(\C)c1ccccc1Cl 6299791 SOADOGDWCWMTAP-OQLLNIDSSA-N 285.800 2.175 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COc1cccc(C(C)=O)c1 40459246 SQBMPPVUUFNHQX-MRXNPFEDSA-N 289.375 2.303 30 40 CEEB CCCCCCCCCC(=O)Oc1nncc(=O)[nH]1 1757770 XGFJQJHFPDGHTL-UHFFFAOYSA-N 267.329 2.211 30 40 CEEB Cc1ccc[n+](CC(=O)N2CCCc3ccccc32)c1 4967355 ATLAIKSNNLAETA-UHFFFAOYSA-N 267.352 2.262 30 40 CEEB O=C(NC1CC1)C(F)(F)C(F)(F)C(F)(F)C(F)F 2765367 BTBPEFJVSSBPIT-UHFFFAOYSA-N 285.134 2.436 30 40 CEEB Cc1noc2nc(-c3ccccc3)cc(C(=O)NO)c12 12583780 VFPGPUABOBWQJS-UHFFFAOYSA-N 269.260 2.317 30 40 CEEB N#Cc1ccc(N2CCN(CCc3cccs3)CC2)nc1 57141396 MXVCCLMYDIHDDS-UHFFFAOYSA-N 298.415 2.379 30 40 CEEB C=C(C)CN1CCN(C[C@H](O)c2ccccc2)[C@@H](C)C1 69739248 PWAWAEZYVHJJMG-RDJZCZTQSA-N 274.408 2.302 30 40 CEEB O=C1O[C@H]2C=CC=C[C@@H]2C(Nc2ccccc2)=C1[N+](=O)[O-] 4869718 WNVGTJLDANQQQF-RYUDHWBXSA-N 284.271 2.254 30 40 CEEB C=CCN/C(S)=N\N=C\c1ccc(C)c([N+](=O)[O-])c1 8855170 WCVAWUUACBCEBY-RIYZIHGNSA-N 278.337 2.299 30 40 CEEB C=CCO[C@@H](C)/C(O)=N/S(=O)(=O)CCc1ccccc1 71803636 FXRVNXFANACHHJ-LBPRGKRZSA-N 297.376 2.107 30 40 CEEB C=C[C@H](C)OC(=O)c1ccc(C(=O)NC2CC2)cc1 187554723 BDXHUPIEDAGUJY-JTQLQIEISA-N 259.305 2.310 30 40 CEEB O=S(=O)(/N=C(\O)CCC(F)(F)F)N1CCCCC1 76877745 FSOQJGVAIPQQJM-UHFFFAOYSA-N 288.291 2.016 30 40 CEEB C=CCn1nnnc1CSc1cnnc2ccc(C)cc12 46087751 ZCJRVJPJEZVAIR-UHFFFAOYSA-N 298.375 2.403 30 40 CEEB N#Cc1ccc(OCCOC[C@H]2CCCO2)cc1F 78973968 OUAMZYGKXYENMG-CYBMUJFWSA-N 265.284 2.272 30 40 CEEB C=CCN(CC1CCC(C)CC1)[C@@H]1CCS(=O)(=O)C1 92361744 ZCXBHCKPFDPQEV-YMAMQOFZSA-N 285.453 2.488 30 40 CEEB N#Cc1cccc(N2CCC[C@@H](COc3ncccn3)C2)n1 1776001036 WCYIYWKQDKROMK-CYBMUJFWSA-N 295.346 2.039 30 40 CEEB COc1cc(-c2cc(C#N)on2)cc(OC)c1OC 266242 MZTOSWYWBNHYKF-UHFFFAOYSA-N 260.249 2.239 30 40 CEEB Cc1cccc2nc(COc3ccccc3C#N)cc(=O)n12 32852824 ZGOYUHFTABPBKE-UHFFFAOYSA-N 291.310 2.454 30 40 CEEB O=C1Nc2ccccc2/C1=N/N=C/c1cccc(O)c1 521223 PLESVMIYTJFJPE-CXUHLZMHSA-N 265.272 2.168 30 40 CEEB N#CCSCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 41774760 JTPGUOTZOQOYPA-RYUDHWBXSA-N 252.383 2.424 30 40 CEEB O=C(/N=C1\NCCS1)[C@@H]1C[C@H]1c1ccc(F)cc1 54116535 SSYQNWVOFMAKBO-WDEREUQCSA-N 264.325 2.148 30 40 CEEB N#Cc1ccc(CN2CCC[C@H](Cn3cncn3)C2)c(F)c1 69775541 UADSNAQDDCELAB-AWEZNQCLSA-N 299.353 2.201 30 40 CEEB CCO[C@@H](CC)/C(O)=N/S(=O)(=O)Cc1ccccc1 49004283 HUWDDDIBRIXELW-LBPRGKRZSA-N 285.365 2.288 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](NCc3ncc[nH]3)C2)c(F)c1 68991188 FKJRWZZBPJXTTG-CYBMUJFWSA-N 299.353 2.179 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2cccc(F)c2)c1 6315889 CSBGFCBKVPAVDS-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB C=CCn1c(CC(=O)Nc2ccccc2F)n[nH]c1=S 4739097 WUBSKMPPEIRJHA-UHFFFAOYSA-N 292.339 2.447 30 40 CEEB O=C1CSC(=S)N1/N=C\c1cccc(F)c1 409347457 MHSYHNMRNVDBFQ-XGICHPGQSA-N 254.311 2.020 30 40 CEEB CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(N(C)C)cc1 76236655 GHPZNONMAQOOHL-HNNXBMFYSA-N 287.363 2.312 30 40 CEEB C=C[C@@H](CC)OC(=O)c1ccc(-n2cnnc2)cc1 195550511 HKLAQRLHNGAXOK-ZDUSSCGKSA-N 257.293 2.389 30 40 CEEB N#Cc1ccc(NCc2ccc(N3CCOCC3)cc2)nc1 53583160 ZUMLCFHFXXVOGK-UHFFFAOYSA-N 294.358 2.402 30 40 CEEB C[C@@H]1CCN(CCC(=O)N(CC#N)CC#N)c2ccccc21 58356161 FPQUYCIEULBANT-CQSZACIVSA-N 296.374 2.266 30 40 CEEB C=C(Br)CNC(=O)N1C[C@H](C)OC(C)(C)C1 69244503 XHBDRSQYTGTKLC-VIFPVBQESA-N 291.189 2.104 30 40 CEEB N#Cc1cccc(CN2CCC[C@@H]2Cn2ccnc2)c1 95964204 PEDGPDQQZHBDDZ-MRXNPFEDSA-N 266.348 2.419 30 40 CEEB CC(C)c1nc(NCCO)c(C#N)c2c1COC(C)(C)C2 20827689 ZFCRVCHSHCGIKB-UHFFFAOYSA-N 289.379 2.332 30 40 CEEB N#C[C@@H](c1ccco1)N1CCN([C@@H](C#N)c2ccco2)CC1 21487208 JNSYISKLRGXQKH-KBPBESRZSA-N 296.330 2.320 30 40 CEEB CC1(C)CC(=O)C(=NNc2ccccc2O)C(=O)C1 588501 ZVHIFNVPGGYUBZ-UHFFFAOYSA-N 260.293 2.118 30 40 CEEB CCCN1CC[C@@H](CNC(=O)Nc2ccc(C#N)cc2)C1 53753692 DOXDKAQWLCUEHL-AWEZNQCLSA-N 286.379 2.412 30 40 CEEB N#Cc1ccc(NCC(=O)NCc2ccccc2F)cc1 24216111 PSLGFNPPKMZLIM-UHFFFAOYSA-N 283.306 2.426 30 40 CEEB Cn1ccnc1CN1CCC(Oc2cccc(C#N)c2)CC1 104712420 NOCJMYMKFSBHEP-UHFFFAOYSA-N 296.374 2.335 30 40 CEEB C[C@@](C#N)(NC(=O)CNc1ccc(F)c(F)c1F)C1CC1 36653080 BEJUUGIMSINLSP-AWEZNQCLSA-N 297.280 2.324 30 40 CEEB CS(=O)(=O)/N=C(\O)CCc1cccc(Cl)c1 48480387 JBDYEXCTSNMEGG-UHFFFAOYSA-N 261.730 2.189 30 40 CEEB CC(=O)NC(C)(C)/C(N)=N/OCc1cc(C)cc(C)c1 69701883 VSYRCZQHRSRASX-UHFFFAOYSA-N 277.368 2.007 30 40 CEEB CCCOc1ccccc1/C=N/N=C(\S)NC 6891131 MBVJJFIWHFMZKP-NTEUORMPSA-N 251.355 2.315 30 40 CEEB CC1=CC(C)(C)N2C(=O)/C(=N\N)c3c(C)ccc1c32 5969681 LMTCPTICYPTANH-ATVHPVEESA-N 255.321 2.200 30 40 CEEB COc1ccccc1[C@H](C#N)NC(=O)COC1CCCC1 71890169 DFGPRIRGZRDPRG-AWEZNQCLSA-N 288.347 2.335 30 40 CEEB C=CCNC(=O)Nc1cccc(OCC(F)F)n1 97143274 COKDKKVYDTUSLP-UHFFFAOYSA-N 257.240 2.033 30 40 CEEB COC(=O)N1CC[C@H](Nc2ccc(C#N)c(Cl)c2)C1 78407020 WVKMVAKTUNHXKN-NSHDSACASA-N 279.727 2.464 30 40 CEEB COC[C@](C)(CCO)NCC#Cc1ccc(Cl)cc1 85903531 UEECFGJLDBMXPZ-HNNXBMFYSA-N 281.783 2.069 30 40 CEEB COc1ccc(F)cc1C[S@@](=O)CCCC#N 195567943 MWBAOODAMPPAOV-KRWDZBQOSA-N 255.314 2.387 30 40 CEEB C=CCCOC(=O)c1cccc(N2CCCNC2=O)c1 96452508 MPTRLKSPMCVHOA-UHFFFAOYSA-N 274.320 2.339 30 40 CEEB CC[C@H](/C(=N/O)c1ccc(C)cc1)S(=O)(=O)CC 96524608 NPVIVYWFQWESJH-VEOJIXDASA-N 269.366 2.387 30 40 CEEB C=C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1 263307398 WESPHNMPQYUPCD-UHFFFAOYSA-N 273.332 2.496 30 40 CEEB CCCCCC(=O)/C=C/Sc1nnc(O)nc1O 17110012 GOYDPKRGSDNILQ-VOTSOKGWSA-N 269.326 2.038 30 40 CEEB C[C@H]1CN(C)[C@H](C)C[C@]1(O)C#CCN(C)c1ccccc1 12437319 GDXDUROGMQXTIE-LZLYRXPVSA-N 286.419 2.217 30 40 CEEB C=CCCC(=O)N1CCC[C@H](Oc2ccncc2)C1 575606514 PFADACGSUVKNDF-AWEZNQCLSA-N 260.337 2.418 30 40 CEEB CCOC(=O)C(=O)Nc1ccc2cc(OC)ccc2c1C#N 1558555 VNOIKGANYYAEHV-UHFFFAOYSA-N 298.298 2.222 30 40 CEEB Cc1noc(C)c1CC(=O)[C@H](C#N)c1ccccn1 41493349 ZZEDEJAMNPITPX-GFCCVEGCSA-N 255.277 2.105 30 40 CEEB N#C[C-](C#N)/C=C(\C(=O)c1ccccc1)[n+]1ccccc1 100674859 ATNRSSWKHNBTLE-LFIBNONCSA-N 273.295 2.320 30 40 CEEB COc1ccccc1-c1n[nH]c(/N=C(\O)CSC)n1 48574467 UCOBYYGVULOZGZ-UHFFFAOYSA-N 278.337 2.431 30 40 CEEB N#Cc1cc(F)ccc1CN1CCCC[C@H]1CCO 69737805 MOMZDGDTNXSOBS-HNNXBMFYSA-N 262.328 2.434 30 40 CEEB C=CCOC1CCN(C(=O)CCn2nc(C)cc2C)CC1 84104669 IRVSXQFBEXMPKY-UHFFFAOYSA-N 291.395 2.084 30 40 CEEB COc1ccc(C#N)c(NC(=O)CC[C@H]2CCCO2)c1 96471286 LJCKVPXWBTXDOY-GFCCVEGCSA-N 274.320 2.465 30 40 CEEB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC#N)C1=O 9596413 JKIDWYYSRPJIFD-MRXNPFEDSA-N 279.299 2.130 30 40 CEEB N#Cc1cnc(SC[C@H]2OCCc3ccccc32)nc1N 71908488 PRRSNYIHAOZONO-CYBMUJFWSA-N 298.371 2.337 30 40 CEEB CN(C)C(=O)[C@H](Cc1ccccc1)Nc1ncccc1C#N 95975495 RYNAILYLIYPEAC-HNNXBMFYSA-N 294.358 2.065 30 40 CEEB CCN(C)CCN/C(=N/[C@@H](C)c1cccs1)NC1CC1 95948133 LMZDDDKFEUTBMA-LBPRGKRZSA-N 294.468 2.458 30 40 CEEB CCC[C@@](C)(CO)NC(=O)c1cccc(CC#N)c1 95997267 YIKGAYATIRKVHF-HNNXBMFYSA-N 260.337 2.034 30 40 CEEB COc1cc(C=NO)ccc1OCc1ccc(C(=O)O)o1 409384449 CCGJMVXKYTVNFB-UHFFFAOYSA-N 291.259 2.374 30 40 CEEB C=CCOc1cc(C(=O)N2CCOCC2)cc2occc12 72240235 VTLPJMXMWVMMRR-UHFFFAOYSA-N 287.315 2.470 30 40 CEEB CCOC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218246957 UWTNYAZMCDDIGG-QLFBSQMISA-N 293.388 2.052 30 40 CEEB N#Cc1ccc(N2CCOCC2)c(Br)c1 95081210 KSMKZWYVUVYMNZ-UHFFFAOYSA-N 267.126 2.157 30 40 CEEB C[C@@H]1CCCN(Cc2cc(F)ccc2C#N)[C@@H]1CO 96487488 WGZKJCUIFBIIKM-IAQYHMDHSA-N 262.328 2.290 30 40 CEEB C[C@H]1CN(Cc2ccccc2)C[C@H]1Nc1nccnc1C#N 108474350 CIKJWMUBQJUBBB-XJKSGUPXSA-N 293.374 2.281 30 40 CEEB O=[N+]([O-])c1ccc(O/N=C2\CN3CCC2CC3)cc1 12374656 BQAFRSHCCMFZNZ-BUHFOSPRSA-N 261.281 2.055 30 40 CEEB N#Cc1ccc(N2CCC(Oc3nccs3)CC2)nc1 2086881788 BIOXQTQRXCDKHU-UHFFFAOYSA-N 286.360 2.458 30 40 CEEB Cc1ccc2cc(C#N)c(SCC(N)=O)nc2c1C 413492 IJNSZPWUFBCJIV-UHFFFAOYSA-N 271.345 2.301 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[n+]1ccccc1 4902516 WEHKSNKZHKAZLR-LBPRGKRZSA-O 286.311 2.390 30 40 CEEB CC1=CC(=O)/C(=C/Nc2ccc(N(C)C)cc2)C(=O)O1 100254305 KQWSTGYWKHNLLQ-LCYFTJDESA-N 272.304 2.078 30 40 CEEB CC(C)c1n[nH]c(/N=C(\O)CNC(=O)CC(C)(C)C)n1 58355650 HZANJGJYTKNJES-UHFFFAOYSA-N 281.360 2.069 30 40 CEEB C=CCN(CC=C)C(=O)CNc1ccc(C#N)cc1 48286746 ZETRBUTUFDHVLQ-UHFFFAOYSA-N 255.321 2.171 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCO[C@H](C)C1 11497913 WYGPIELRVKLUET-LLVKDONJSA-N 299.330 2.111 30 40 CEEB COc1cccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1 13125226 LNUHYKSIZHPRHU-CQSZACIVSA-N 284.319 2.165 30 40 CEEB C=CCN(CC(=O)NC1CCOCC1)CC1CCCCC1 69860022 JHZVERCTJPGTOR-UHFFFAOYSA-N 294.439 2.350 30 40 CEEB N#Cc1ncn(Cc2csc(-c3ccco3)n2)c1C#N 97050317 RTTMFUNVMQTFBS-UHFFFAOYSA-N 281.300 2.391 30 40 CEEB C=CCSCCNC(=O)Nc1cc(C)ccn1 97107551 MNRSHBIPJJQHBD-UHFFFAOYSA-N 251.355 2.431 30 40 CEEB NC(=O)/C(=N\O)c1nc(-c2ccc(Cl)cc2)cs1 97549949 FHUTWBZFWGFWSU-OQLLNIDSSA-N 281.724 2.127 30 40 CEEB C=CCOC[C@]12CCCO[C@@H]1CCN(CC1CC1)C2 96056928 QGMKTRYGJBEFCK-HZPDHXFCSA-N 265.397 2.470 30 40 CEEB N#Cc1ccc(N[C@H]2c3ccccc3C[C@H]2O)cn1 91431767 AODWKKRXILVRCC-CABCVRRESA-N 251.289 2.023 30 40 CEEB N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCCCO 16430704 JPFXHWOKHFFRHV-UHFFFAOYSA-N 292.385 2.450 30 40 CEEB N#Cc1c(-c2ccccc2)ccnc1N1CCOCC1 20405314 RCUFGWJAQWUYDM-UHFFFAOYSA-N 265.316 2.457 30 40 CEEB O=C1C(Cl)=C(n2ccnc2)C(=O)c2ccccc21 1671926 FFQBRIRVEADZSE-UHFFFAOYSA-N 258.664 2.370 30 40 CEEB C=CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O 100430453 XCFPXJCACSYPLT-UHFFFAOYSA-N 254.293 2.491 30 40 CEEB C=CCO[C@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@H]12 107207364 CUZZCXFFGDTFFI-PMPSAXMXSA-N 274.364 2.016 30 40 CEEB N#Cc1ccc(N2CCN(c3ncccc3Cl)CC2)nc1 58172126 XSPHSPCBEAWTIG-UHFFFAOYSA-N 299.765 2.328 30 40 CEEB C=CCNC(=O)C1CCN(c2nc3ccccc3o2)CC1 12910027 WNXXFILSEMDWOY-UHFFFAOYSA-N 285.347 2.346 30 40 CEEB COc1cccc([C@H](C)N2CCN(CCC#N)CC2)c1 69492613 NODCLTPLXHWNKT-AWEZNQCLSA-N 273.380 2.287 30 40 CEEB C[C@@H](Nc1ncnc2c1cnn2CCC#N)c1ccccn1 65519878 JALROJQPFLEYMJ-LLVKDONJSA-N 293.334 2.308 30 40 CEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)NC1CCCC1 6401355 ZYJXJHNNARYNEU-LLVKDONJSA-N 258.321 2.384 30 40 CEEB C[C@H](CC#N)N1CCN(C(=O)c2ccc(F)cc2F)CC1 65625982 WCFXHIYWJVIHMP-LLVKDONJSA-N 293.317 2.025 30 40 CEEB C[C@H](CO)CS[C@H]1CCN(c2ccc(C#N)cc2)C1=O 74787425 WBEZFUTXOKDLHP-RISCZKNCSA-N 290.388 2.025 30 40 CEEB O=c1cc(C(F)F)n(C[C@H]2CO2)c2ccccc12 96529336 YHIDCCPIIPGQDZ-QMMMGPOBSA-N 251.232 2.338 30 40 CEEB C=C(C)[C@H](O)[C@@H](OC)c1cc2ccc(=O)oc2cc1OC 49181934 BTALCBGUQDIQDM-HOTGVXAUSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro CCOC(=O)c1oc2c(c1C)C(=O)/C(=C\O)CC2 254345 JMOFCLCAZJLZCB-VURMDHGXSA-N 250.250 2.336 30 40 CEEB CO/N=C/NC(=O)NOCc1c(Cl)cccc1Cl 13142273 KXRDHVNPUYEBHT-UHFFFAOYSA-N 292.122 2.314 30 40 CEEB N#CC1(c2ccccc2)CCN(CCC2OCCO2)CC1 1849356995 OPNGDCYEGOIYBT-UHFFFAOYSA-N 286.375 2.307 30 40 CEEB c1ccc2c(c1)OC[C@@H](c1nnc(SC[C@H]3CO3)o1)O2 344080 MKWPTZCBSQEZGU-KCJUWKMLSA-N 292.316 2.073 30 40 CEEB Cc1ccc(-n2nc(C#N)c(N3CCCCC3)n2)cc1 8694297 ZVGAURBUUSUOKP-UHFFFAOYSA-N 267.336 2.438 30 40 CEEB Cc1ccc(S(=O)(=O)[C@@H]2/C(=N\O)[C@H]3CC[C@H]2C3)cc1 100948601 YBLFXXRYJBQTEI-XHTZEEOYSA-N 279.361 2.397 30 40 CEEB C=CCNC1=C(Cl)C(=O)N(c2ccc(Cl)cc2)C1=O 1747659 NJAAXOKRRVWDFM-UHFFFAOYSA-N 297.141 2.439 30 40 CEEB N#Cc1ncn(Cc2cc(Cl)c3c(c2)OCCCO3)n1 14144081 PDQRAYWYKXIMGH-UHFFFAOYSA-N 290.710 2.013 30 40 CEEB C=CCNc1cc(Cl)c2nonc2c1[N+](=O)[O-] 5500039 NIFQZQUSEUNFAE-UHFFFAOYSA-N 254.633 2.382 30 40 CEEB O=S1(=O)CC[C@H](/N=C/c2c(F)cccc2Cl)C1 6881559 QVNPEQIGYICFJJ-RQTLQMQPSA-N 275.732 2.085 30 40 CEEB Cc1cc(S(=O)(=O)Nc2n[nH]c(C)c2C#N)c(C)s1 97114313 PDZMXDTUMCDRBZ-UHFFFAOYSA-N 296.377 2.069 30 40 CEEB N#CCCCn1ccc(NC(=O)Cc2cccs2)n1 95398508 RCYKSSUNXDDBKO-UHFFFAOYSA-N 274.349 2.430 30 40 CEEB CC(C)OCC[C@](C)(C#N)NS(=O)(=O)c1ccccc1 95457705 RMLFFKSXCVVCMG-CQSZACIVSA-N 296.392 2.062 30 40 CEEB Cc1nc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)ccc1C#N 89536855 RSRJXFJYACXXOG-HUUCEWRRSA-N 285.347 2.045 30 40 CEEB CCN1CC[C@@]2(CCC1=O)C/C(=N\O)c1ccccc1O2 72398337 IIHMJXSPUGWIOT-YKBBIGDRSA-N 288.347 2.419 30 40 CEEB C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1cccc(C)n1 96186257 YMWQCYNOCJRNOS-HOTGVXAUSA-N 285.391 2.141 30 40 CEEB N#Cc1ncn(Cc2ncc(-c3cccs3)o2)c1C#N 97235222 INVUANNYVNARHO-UHFFFAOYSA-N 281.300 2.391 30 40 CEEB C=CCOC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC=C 1600254 HEBKPAWCVUSXMB-RYUDHWBXSA-N 252.310 2.251 30 40 CEEB N#Cc1ncn(Cc2cc(Cl)ccc2OC(F)F)n1 24829147 UCACXPZNSZJHIO-UHFFFAOYSA-N 284.653 2.453 30 40 CEEB C=CCCn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O 2086954107 DYYWYVRWASWINZ-UHFFFAOYSA-N 290.750 2.288 30 40 CEEB CCCCN/C(=N\CC)NCc1scnc1C 73033365 LBGNEAARNOLBEN-UHFFFAOYSA-N 254.403 2.307 30 40 CEEB CN(Cc1nc2ccccc2[nH]1)c1ccc(C#N)cn1 40511139 FLETVJFHRZALGC-UHFFFAOYSA-N 263.304 2.466 30 40 CEEB N#Cc1ccc(CN[C@@H]2c3ccccc3C[C@@H]2O)cc1 51188091 FBIFVJBZTXYYBA-DLBZAZTESA-N 264.328 2.306 30 40 CEEB C=CCn1c(SCc2ccccc2)nc(O)cc1=O 457753 JEBABLRVONNPRZ-UHFFFAOYSA-N 274.345 2.427 30 40 CEEB COC(=O)[C@@H]1O[C@H]1c1cc(Br)ccc1OC 1704582 SCVONOFKCNSWGM-VHSXEESVSA-N 287.109 2.071 30 40 CEEB C[C@@]12OC[C@@](C#N)(C(=N)O1)C(C#N)(C#N)[C@H]2c1ccccc1 4844371 MMQRNIAZUCTQAM-BJJXKVORSA-N 292.298 2.068 30 40 CEEB C=CCN1C(=O)[C@](O)(CC(C)=O)c2cc(C)cc(C)c21 4988032 UGEWNZVRPAZZAZ-INIZCTEOSA-N 273.332 2.003 30 40 CEEB C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1ccncc1 47437291 OWSDTSQXCBUELE-LFIBNONCSA-N 289.360 2.321 30 40 CEEB N#CC1(C(=O)Nc2ccc(-n3cncn3)c(F)c2)CCCC1 56085148 YUNWVRFTVUZZGK-UHFFFAOYSA-N 299.309 2.429 30 40 CEEB COc1cc2c(cc1OC)/C(=C(\C)C(C)=O)NCC2 3668717 BGHVQWDATLYPQS-DHDCSXOGSA-N 261.321 2.170 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CSC(=S)N1CCCC1 5287240 KGQYBZMBQFTSSN-CYBMUJFWSA-N 299.465 2.155 30 40 CEEB C=CCNC(=O)COC(=O)CCSc1ccc(C)cc1 7990147 XAUVYQNJDLEHJM-UHFFFAOYSA-N 293.388 2.323 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N 218335625 KSCVHHDWRKWGES-VXGBXAGGSA-N 294.763 2.274 30 40 CEEB N#Cc1cc(-n2cccc2)ccc1N1CCOCC1 226279949 YRROIZJQPXYADD-UHFFFAOYSA-N 253.305 2.186 30 40 CEEB COC(=O)c1ncccc1OCc1cccc(C#N)c1 92317237 QTHVWXHQYODNIA-UHFFFAOYSA-N 268.272 2.319 30 40 CEEB Cn1cc(C(=O)OCCC#Cc2ccccc2)cn1 78948736 AMJTWHQIJOCEJW-UHFFFAOYSA-N 254.289 2.019 30 40 CEEB C[C@@H](O)C[C@@H](C)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944322 DORVVRWWXDTEDQ-NXEZZACHSA-N 263.297 2.285 30 40 CEEB CCc1ccc(N/C(S)=N/N2CCN(C)CC2)cc1 2684521 UEOBIXDOGLIUJK-UHFFFAOYSA-N 278.425 2.109 30 40 CEEB CC(C)/N=c1\ccccn1C(=O)c1cccc(C#N)c1 101903858 YKNLRPSTNJSAKY-OBGWFSINSA-N 265.316 2.357 30 40 CEEB CC(=O)Nc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1 1788532 MBBQHPFKXIEJLL-UHFFFAOYSA-O 289.742 2.469 30 40 CEEB O=C1C=C([C@@H](O)c2ccc(O)cc2)C(=O)c2ccccc21 2044349 DWCNYZJGTGSWRV-INIZCTEOSA-N 280.279 2.431 30 40 CEEB N#Cc1cccc(C(=O)OCC(=O)NC(C2CC2)C2CC2)c1 23629417 QRXIXXLCNDOKCC-UHFFFAOYSA-N 298.342 2.020 30 40 CEEB CN(C)c1ccc(/C=N/C[C@@]2(O)CCOC(C)(C)C2)cc1 18085066 LOTZNOVGKZSENT-AUUUKSDWSA-N 290.407 2.492 30 40 CEEB Cc1n[nH]c(N/N=C/c2ccc(C(C)C)cc2)nc1=O 3902047 CFHWRPJTMUSVTI-OVCLIPMQSA-N 271.324 2.043 30 40 CEEB C/C(CC(C)C)=N\NS(=O)(=O)c1ccccc1 4144979 XPZGPZOTJIKYMN-ACCUITESSA-N 254.355 2.387 30 40 CEEB N#Cc1ccc(/C=C/C(=O)c2ccc[n+]([O-])c2)cc1 25665600 DNZJHQQUTPXJIS-BQYQJAHWSA-N 250.257 2.088 30 40 CEEB C=C(Cl)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O 8938661 NGLQGWNDRMSZAS-CQSZACIVSA-N 294.738 2.215 30 40 CEEB O=c1[nH]ncc(N/N=C/c2ccc(F)cc2)c1Cl 9332554 QXGMTEJIVBQYGS-LHHJGKSTSA-N 266.663 2.008 30 40 CEEB N#Cc1ccc(NCCN2CCC(CO)CC2)cc1Cl 71894499 KSYZCVDSIFOLHJ-UHFFFAOYSA-N 293.798 2.328 30 40 CEEB Cc1cc(C#N)nc(Nc2cccc([C@@H]3CCC(=O)N3)c2)n1 519527788 RQNCUOMBKYVLKR-AWEZNQCLSA-N 293.330 2.351 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@@H]1c1cccc(Cl)c1 218621330 LGYYSRLORZCBTI-GRYCIOLGSA-N 272.753 2.056 30 40 CEEB CN1CCN(c2nsc(-c3ccccc3)c2C#N)CC1 46088103 NRUUAYWPBFWKJI-UHFFFAOYSA-N 284.388 2.434 30 40 CEEB CNc1nn(-c2cccc(C(F)(F)F)c2)nc1C#N 256047805 OWFJERRZKQIQFE-UHFFFAOYSA-N 267.214 2.199 30 40 CEEB CC1(C)OB(c2cccc3c2COC(=O)N3)OC1(C)C 585163963 IVVRJOIDTXBEND-UHFFFAOYSA-N 275.113 2.048 30 40 CEEB C[C@]1(COc2ccccc2OC[C@@]2(C)CO2)CO1 5665496 MRLXKWKTAIIUDP-KBPBESRZSA-N 250.294 2.022 30 40 CEEB N#Cc1cccc(NC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)c1 102745882 YMJOIDWWWWRJOI-JURCDPSOSA-N 285.347 2.087 30 40 CEEB CCc1c(C(=O)N[C@H](C)CC#N)cnn1-c1ccccc1 69814726 CFQZYKXILJEIPH-GFCCVEGCSA-N 282.347 2.467 30 40 CEEB COc1ccccc1NC(=O)[C@@H](C#N)Cc1cccnc1 419736 UWJODZSHBNFECI-CYBMUJFWSA-N 281.315 2.411 30 40 CEEB CC[C@@H](C)N(C)S(=O)(=O)Cc1ccccc1C#N 37110486 OUYYITNOCRYJFN-LLVKDONJSA-N 266.366 2.118 30 40 CEEB in-vitro Cc1nc(C)n(C[C@H]2CCCCN2c2ccc(C#N)cn2)n1 69928157 QHRGXXYDLOYFPH-OAHLLOKOSA-N 296.378 2.221 30 40 CEEB C=CCSc1nnc(NC(=O)[C@@H]2C[C@H]2C)s1 10218943 HUMFRLBWOQWAKF-RNFRBKRXSA-N 255.368 2.411 30 40 CEEB C=C(C)C(=O)OCCCOc1ccc(C(=O)O)cc1 2381145 OKWGNTXMGLDWLZ-UHFFFAOYSA-N 264.277 2.273 30 40 CEEB N#CCc1c(C#N)c(N)nc(Nc2ccccc2)c1C#N 19791834 KYGVDGPFBCMLPB-UHFFFAOYSA-N 274.287 2.217 30 40 CEEB COC(=O)[C@H](C)N(Cc1ccc(C#N)cc1)C1CC1 69563275 UAWPVPRBSDYPKC-NSHDSACASA-N 258.321 2.084 30 40 CEEB COC(=O)NCCCC(=O)Nc1sc(C)c(C)c1C#N 69659835 BSKLHSGIJSKJOW-UHFFFAOYSA-N 295.364 2.311 30 40 CEEB Cn1cccc1[C@H]1COCCN1C(=O)c1ccc(C#N)cc1 97095793 MGHUPHYNBPDURW-MRXNPFEDSA-N 295.342 2.110 30 40 CEEB C=C[C@H](C)NC(=O)N1CCN([C@@H](C)c2ccccn2)CC1 95943326 YDSCVCZRIHNUGG-KBPBESRZSA-N 288.395 2.044 30 40 CEEB Cc1cn2c(n1)CC[C@H](NC(=O)C1(C#N)CCCCC1)C2 72279113 KRTMOPYMFDHOTJ-ZDUSSCGKSA-N 286.379 2.097 30 40 CEEB C=CCNc1ncc(-c2cnccn2)c(C2CC2)n1 72398178 KOCMCZYBHCHCHS-UHFFFAOYSA-N 253.309 2.409 30 40 CEEB CCOC(=O)[C@H](CC)c1cc(C#N)c(C#N)cc1O 66089272 VKOTZWZTRVIVJM-LLVKDONJSA-N 258.277 2.192 30 40 CEEB Cn1nc(COc2ccc(Cl)cc2)c(C#N)c1N 75629438 FAVIRNVJSMEWGB-UHFFFAOYSA-N 262.700 2.106 30 40 CEEB C=CCNC(=O)c1cnc(-c2cccc(F)c2)nc1 222618805 KNYHXWHQIRUQBB-UHFFFAOYSA-N 257.268 2.199 30 40 CEEB COCc1nn(Cc2ccc(Cl)cc2)c(N)c1C#N 225840145 DDWPHQUMXSLEKD-UHFFFAOYSA-N 276.727 2.185 30 40 CEEB C=CCO[C@@H]1CO[C@]2(CCCN(CC3CC3)C2)C1 96048225 SWZUIJKGMWHZFO-LSDHHAIUSA-N 251.370 2.223 30 40 CEEB C=CCNC(=O)CCC(=O)NCCCCCCC 98045156 PZRJJGAWUHQQOS-UHFFFAOYSA-N 254.374 2.155 30 40 CEEB N#Cc1csc(CNc2cccc(NC(=O)CO)c2)c1 96482858 WNIGMKPYZKUYPZ-UHFFFAOYSA-N 287.344 2.163 30 40 CEEB N#C[C@]1(CO)CN(c2ccccc2)CCN1c1ccccc1 247755759 WCQMBLXRBQAXSQ-GOSISDBHSA-N 293.370 2.268 30 40 CEEB CC(=O)Nc1ccc(Sc2nccnc2C#N)cc1 54380575 DNRLIFHQICSMQQ-UHFFFAOYSA-N 270.317 2.458 30 40 CEEB Cc1ccc(C#N)c(N2CCC(NC(=O)C3CCC3)CC2)n1 378340227 PEXXLGRCJKXEPM-UHFFFAOYSA-N 298.390 2.147 30 40 CEEB C=CCN1C(=O)C2(OCCCO2)c2cc(C)ccc21 276539 UVVDLAKAKNIHAG-UHFFFAOYSA-N 259.305 2.117 30 40 CEEB Cc1ccccc1S(=O)(=O)/N=C1/CCCCCN1 4948818 IEHILFXKSNAPPZ-UHFFFAOYSA-N 266.366 2.246 30 40 CEEB C[C@@]1(c2ccco2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 22241680 FAZPKEGFYDQWBI-INIZCTEOSA-N 295.298 2.118 30 40 CEEB N#CCC[C@@H](C#N)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 76082989 KTTBLQJJAQLKQK-NSHDSACASA-N 296.290 2.297 30 40 CEEB CC[C@@H](C#N)NC(=O)CNc1ccccc1Cl 58162952 DYETVMXRVNXCCB-VIFPVBQESA-N 251.717 2.170 30 40 CEEB N#Cc1ccccc1-c1ccc(CNC(=N)N)cc1 90988621 DBGFOPIPGDTZOQ-UHFFFAOYSA-N 250.305 2.208 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C\c2ccccc2F)C1=O 19859102 ANYYOOSLFDYSAV-WQLSENKSSA-N 275.279 2.176 30 40 CEEB C#CCOc1ccc(C(=O)N[C@@H](C#N)CCC)cc1 89949400 JFNSPQCBNLVJCB-CYBMUJFWSA-N 256.305 2.121 30 40 CEEB Cn1nc(OCc2cccc(Cl)c2)c(C#N)c1N 225829417 RJFWFSLPPPFSIX-UHFFFAOYSA-N 262.700 2.106 30 40 CEEB CCC(O)(CC)CNC(=O)Nc1ccc(C#N)cc1 49516954 FRGCKMWMQVJWMM-UHFFFAOYSA-N 261.325 2.231 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@H](CC(=O)O)C(=O)O 245239061 FAIFKXVFDPTYBI-MXSDIXFVSA-N 280.320 2.114 30 40 CEEB C/C(=N\C=C(/N)CO)SCc1ccc(F)cc1 299803642 JTFSVXDUIRWIRX-AGGLKGBYSA-N 254.330 2.270 30 40 CEEB C=CCOC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 58801059 PYLDVJBBOPPIQN-UHFFFAOYSA-N 273.248 2.123 30 40 CEEB N#Cc1ccc(N2CCC[C@H](CO)C2)cc1Cl 61847363 DODSFHRLGZCRPO-JTQLQIEISA-N 250.729 2.420 30 40 CEEB CNC(=O)c1ccc(/C=C/C(=O)NC2(C#N)CCCC2)cc1 69633045 FJHRIVFRPHTQCY-RMKNXTFCSA-N 297.358 2.012 30 40 CEEB C#CCSc1nc2ccccc2c(=O)n1C1CC1 195509976 IUCCTKDKYANKQE-UHFFFAOYSA-N 256.330 2.457 30 40 CEEB OCc1nc2ccccc2n1/N=C/c1ccccc1O 5635297 ZIQGLWLUPKTENK-CXUHLZMHSA-N 267.288 2.116 30 40 CEEB O=C(Oc1ccccc1/C=N/n1cnnc1)c1ccccc1 5772881 FNPADIFSZHCOID-VXLYETTFSA-N 292.298 2.380 30 40 CEEB COc1cccc(/N=C2\N=C(O)c3cccnc3C2=O)c1 14001463 AAXXBDJGLOJFMX-UHFFFAOYSA-N 281.271 2.321 30 40 CEEB CCOC(=O)c1c(NC(C)=O)sc2c1CCC/C2=N\O 100209047 DAPHTXFHHSZCCC-OQLLNIDSSA-N 296.348 2.398 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccnc1 102988176 FSLWMCFTWZLPQU-FMIVXFBMSA-N 266.256 2.179 30 40 CEEB CCC[C@@H](C#N)NS(=O)(=O)c1ccccc1Cl 40363820 DQHVHHOXGJGGMW-VIFPVBQESA-N 272.757 2.311 30 40 CEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccccc1 8254595 CKZSAJMPUHAPPI-OFQRWUPVSA-N 299.443 2.317 30 40 CEEB biogenic,in-vitro Cc1cc(F)cc(/C(O)=N/S(=O)(=O)CC(C)C)c1 76910455 KJMLVMYEHYZMMP-UHFFFAOYSA-N 273.329 2.425 30 40 CEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3ccoc3)[C@@H]2C1 107804345 KMXMSPOJXWFPNB-CFVMTHIKSA-N 291.347 2.102 30 40 CEEB Cc1cc(C)n(C[C@@H](C)C/N=C(/N)N2CCC[C@H](C)C2)n1 104174902 NBAGXEICXVVNDH-STQMWFEESA-N 291.443 2.183 30 40 CEEB C=CCNC(=O)[C@@H](C)Sc1nnc(C2CC2)n1C1CC1 8250342 SRSFXRUZGLYBRJ-SECBINFHSA-N 292.408 2.273 30 40 CEEB C[C@H](OCC(F)(F)F)C(=O)Nc1ccc(C#N)cc1 19847205 KWKMOCACKOQLAG-QMMMGPOBSA-N 272.226 2.464 30 40 CEEB CCOC(=O)[C@@H]1CSCCN1Cc1ccc(C#N)cc1 96794933 WWWSKZDLSPUKPB-AWEZNQCLSA-N 290.388 2.039 30 40 CEEB Cc1ncc(C/N=C(/N)NCCc2ccccc2)s1 72272519 RYLOTGVIPDMZNN-UHFFFAOYSA-N 274.393 2.099 30 40 CEEB N#Cc1ccnc(NCCC2=CCOCC2)c1[N+](=O)[O-] 95973732 APOVOXAITLQXKQ-UHFFFAOYSA-N 274.280 2.010 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2ccncc2)c([N+](=O)[O-])c1 31791983 ZWVUDEXLGCVZEJ-ZSOIEALJSA-N 287.235 2.344 30 40 CEEB Cc1ccc(C)c(-n2nc(C#N)c(N3CCCC3)n2)c1 256048195 RHNMHOXSVMDMNZ-UHFFFAOYSA-N 267.336 2.356 30 40 CEEB CCOC(=O)C(C)(C)C(=O)C[N+](C)(C)Cc1ccccc1 5007434 TXKAUQDBROUVHM-UHFFFAOYSA-N 292.399 2.421 30 40 CEEB Cc1cc2c(cc3c(=O)n(CCC#N)nc(C)n32)s1 13565482 FGZALLCQTUVFRN-UHFFFAOYSA-N 272.333 2.241 30 40 CEEB COc1cc(C[C@@H](C#N)C(OC)OC)cc(OC)c1OC 19785338 YJLVEDBQYCETMX-NSHDSACASA-N 295.335 2.014 30 40 CEEB in-vitro CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1O 5475170 LQCIXDPAXIOUGX-CQSZACIVSA-N 290.319 2.008 30 40 CEEB C[C@H]1CC(=O)C2=C(C1)Nc1nonc1N[C@H]2c1cccnc1 20731022 PFDMAVWKBOUZNU-OQPBUACISA-N 297.318 2.296 30 40 CEEB N#CCOc1ccc(NC(=O)CCCn2cccn2)cc1 58066806 LPOZBKUCUGIZHH-UHFFFAOYSA-N 284.319 2.204 30 40 CEEB C=CCNC(=O)N[C@@H](CC(=O)OCC)c1ccccc1 49241167 JEJZBUMWVHTFRO-ZDUSSCGKSA-N 276.336 2.166 30 40 CEEB C=CCn1nnnc1NCc1cccc(Br)c1 6856454 SLIMLKMTMDNZGA-UHFFFAOYSA-N 294.156 2.234 30 40 CEEB N#Cc1cccnc1N1CCC[C@H](N2CCCC2)C1 71811112 YCSJCKNZMDHLTM-AWEZNQCLSA-N 256.353 2.018 30 40 CEEB CCNc1ccc(C#N)cc1NCc1nnc(C)n1C 97048083 KFNRCJIDPOWUOR-UHFFFAOYSA-N 270.340 2.039 30 40 CEEB C#CCNC(=O)NCCCO[C@H]1CCCc2ccccc21 73997988 WIWRRXAWKOZOME-INIZCTEOSA-N 286.375 2.403 30 40 CEEB C#CCCCCC(=O)N1CCOc2ncc(C)cc21 121591338 HJSTWPDMPVSKJR-UHFFFAOYSA-N 258.321 2.309 30 40 CEEB CC#CCNC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 186579865 FYIBOBULPWWAHB-HNNXBMFYSA-N 288.347 2.389 30 40 CEEB CC/C(C[C@@H](C)CC)=N\Nc1nc(=O)c(C)n[nH]1 43926149 SAHRQAXEYVSJIE-GDKSVXJGSA-N 251.334 2.087 30 40 CEEB Cc1ncc2c(n1)CN(Cc1ccc(F)cc1C#N)CC2 69456704 MQRVHAYLMYXOHO-UHFFFAOYSA-N 282.322 2.354 30 40 CEEB Cc1ccc(C)c2nc(N3CCN(C)CC3)c(C#N)cc12 11986487 IJXMEXNUFUSQIX-UHFFFAOYSA-N 280.375 2.475 30 40 CEEB COc1ccc(Cl)cc1/C=C/C=N\OCC(=O)O 16920273 NFEYJOIVLJEYDK-VNNOTUCTSA-N 269.684 2.449 30 40 CEEB CC(C)(C)OC(=O)N[C@@H](CS)C(=O)OC(C)(C)C 38921804 ZLVFXLRGWYCEIQ-QMMMGPOBSA-N 277.386 2.151 30 40 CEEB C[C@@H]1CCc2sc(NC(=O)/C=C/C(=O)O)c(C#N)c2C1 1901745 XMDWZNAVROTHED-WTSVBCDHSA-N 290.344 2.324 30 40 CEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NC1CCCC1 6043569 BGZZUTYWNSIDCG-NSHDSACASA-N 258.321 2.384 30 40 CEEB N#CC1(NC(=O)c2cccc(-c3noc(C4CC4)n3)c2)CC1 80304377 TZUSJHYREWQAMA-UHFFFAOYSA-N 294.314 2.400 30 40 CEEB C[C@]1(c2ccco2)NC(=O)N(Cc2ccccc2C#N)C1=O 9450321 SEOIHJSSOKZTBN-MRXNPFEDSA-N 295.298 2.118 30 40 CEEB COC(C)(C)O/N=C(/CN1CCOCC1)c1ccccc1 19816855 LZYJXRUAYGQMBY-ICFOKQHNSA-N 292.379 2.122 30 40 CEEB CC(C)CCC(=O)NCC(=O)N[C@]1(C#N)CCC[C@H](C)C1 96408491 MKTCLGPVWKIXNP-XJKSGUPXSA-N 293.411 2.127 30 40 CEEB CCc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(=O)(=O)CC)cc1 218540971 MHLLIPHPNOSXBH-MJBXVCDLSA-N 263.362 2.289 30 40 CEEB CC(C)=NNc1nn2c(C(F)(F)F)nnc2s1 216931442 KEHDZYUMUJWAIM-UHFFFAOYSA-N 264.236 2.012 30 40 CEEB O=C[C@H]1CSc2[nH]c(=O)sc2[C@H]1c1ccccc1 32594651 OKXJJSFDBCQECH-UWVGGRQHSA-N 277.370 2.489 30 40 CEEB CN1CCN(c2ncccc2C#N)[C@H](c2ccccc2)C1 34679281 DHUHYBBSQWQGSN-INIZCTEOSA-N 278.359 2.446 30 40 CEEB in-vitro Cc1cc(N2CCC[C@@](CO)(C(C)C)C2)c(C#N)cn1 520800245 KJNWSGYCBFEGSA-MRXNPFEDSA-N 273.380 2.497 30 40 CEEB N#C[C@H]1C[C@H](C(=O)c2ccccc2)N2N=CC=C[C@H]12 43191209 HXILVIKQDQGNNX-MGPQQGTHSA-N 251.289 2.008 30 40 CEEB COc1ccc(-c2n[nH]c(S[C@@H](C)C#N)n2)c(OC)c1 49274902 WYWZGOOBPNTNLB-QMMMGPOBSA-N 290.348 2.493 30 40 CEEB C/C(O)=N/S(=O)(=O)c1ccc(-c2ccc(C=O)o2)cc1 5832515 HILMWRCUVBRJKF-UHFFFAOYSA-N 293.300 2.424 30 40 CEEB C=CC/N=C(\N)SCCCCS/C(N)=N/CC=C 17299981 XNUBSVKNAYVUTC-UHFFFAOYSA-N 286.470 2.234 30 40 CEEB O=C1C=C(NCc2ccncc2)C(=O)c2ccccc21 4701735 KSWOSISBOWGHIN-UHFFFAOYSA-N 264.284 2.134 30 40 CEEB COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1 6315876 VROMLSUAPCRQDK-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB CCNC(=S)N/N=C/c1cc(Br)cs1 6594455 BDFPMGVYOASWPL-NYYWCZLTSA-N 292.227 2.329 30 40 CEEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)CS1)C2 6782533 SIEAACZXISTASO-RTRZYDRQSA-N 265.382 2.408 30 40 CEEB CO[C@H]1CCCN(C(=O)/C=C/c2cccc(C#N)c2)C1 76245224 DVEXEQYBRZISKJ-KIUWMYQTSA-N 270.332 2.209 30 40 CEEB N#Cc1cccc(NC(=O)Cc2ccccc2C(=O)O)c1 71279759 DBPPVAYZPPIJCY-UHFFFAOYSA-N 280.283 2.438 30 40 CEEB CC(C)N(CCNC(=O)c1cccc(C#N)c1)C(C)C 19502968 JXULQUSJRCWVSS-UHFFFAOYSA-N 273.380 2.407 30 40 CEEB COc1ccc(COc2cccc(CC(N)=O)c2)cc1C#N 95442455 QKGNXOTXXKIPMN-UHFFFAOYSA-N 296.326 2.174 30 40 CEEB Oc1cccc(/C=N\NC(=S)NCc2ccccc2)c1 36476341 LEUSSOKCJPPUST-BOPFTXTBSA-N 285.372 2.390 30 40 CEEB COc1nc(-c2ccc(C)cc2)ccc1/C(N)=N/O 96007060 APXQYCTZOXEAKM-UHFFFAOYSA-N 257.293 2.160 30 40 CEEB C#CCOC1CCN(c2ccc(Br)cn2)CC1 95399770 HYBWBJVUNOHSDL-UHFFFAOYSA-N 295.180 2.463 30 40 CEEB C=CCCn1nc(C)c(S(=O)(=O)NC(C)(C)C)c1C 96416331 QYJCAHUCELVERB-UHFFFAOYSA-N 285.413 2.153 30 40 CEEB CCC[C@@H]1C[C@H](C(=O)N[C@]2(C#N)CCSC2)CCO1 97236011 BHRBRDFZXBIEIJ-BZPMIXESSA-N 282.409 2.097 30 40 CEEB N/C(S)=N\N=C1\c2ccccc2-c2c(C(=O)O)cccc21 13111836 VUIVHOVYKBBEPO-LGMDPLHJSA-N 297.339 2.362 30 40 CEEB COc1ccc(/C(=N\O)c2ccc(O)cc2O)cc1 16215787 RCEPKOKPZRTBGS-CCEZHUSRSA-N 259.261 2.333 30 40 CEEB C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1 4430031 URXGWHZLEDEINF-WQLSENKSSA-N 251.242 2.247 30 40 CEEB N#CCC[C@H](C#N)CN1CCN(Cc2cccs2)CC1 25232277 GZDILCRCFWJNEB-CQSZACIVSA-N 288.420 2.309 30 40 CEEB C=CCn1c(C)nnc1S[C@H]1CCCCC1=O 32945571 BFESZYFMSBSERP-NSHDSACASA-N 251.355 2.376 30 40 CEEB C[C@H]1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(O)=C21 5735537 OSJKAGRXDVEZQO-SSDOTTSWSA-N 276.288 2.096 30 40 CEEB Cc1nnc(N2CCC(N3CCCC3)CC2)c(C#N)c1C 52405860 QYPQBTPAMZFCIK-UHFFFAOYSA-N 285.395 2.030 30 40 CEEB O=C(O)[C@H]1CC=CC[C@H]1C(=O)ON=C1CCCC1 6317308 KODNOUNILNTVIJ-WDEREUQCSA-N 251.282 2.127 30 40 CEEB COc1ccc(/C=N/NC(N)=S)cc1C(C)(C)C 6761889 BHPHLMBXOBBITN-OVCLIPMQSA-N 265.382 2.160 30 40 CEEB C[C@H](OC1CCCCCC1)C(=O)NC1(C#N)CCOCC1 96472822 HOMZUUBKDWZHDF-ZDUSSCGKSA-N 294.395 2.303 30 40 CEEB Cc1cc(C)n(C[C@H](C)C/N=C(/N)N2CCC[C@@H](C)C2)n1 104174914 NBAGXEICXVVNDH-CHWSQXEVSA-N 291.443 2.183 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)N1CCCC[C@H]1C 5429859 URCYYLWNZNXYNJ-GFCCVEGCSA-N 288.347 2.347 30 40 CEEB C=CCNC(=S)N/N=C(\C)c1ccc(-n2ccnc2)cc1 4864682 WQKICPXULLINDG-LDADJPATSA-N 299.403 2.246 30 40 CEEB N#Cc1cccnc1N1CCN(c2ccc(F)cc2)CC1 19488783 PGEAOCQEJZGKOE-UHFFFAOYSA-N 282.322 2.419 30 40 CEEB C=CCn1nnc(-c2ccc(Br)cc2)n1 67131163 KJXOVUDAOSUWKX-UHFFFAOYSA-N 265.114 2.289 30 40 CEEB C=CC[C@@H](CO)CNC(=O)c1sccc1OC(F)F 95986131 ZDWVVWBPIIBDSC-MRVPVSSYSA-N 291.319 2.264 30 40 CEEB CC#CCN1CCOC[C@H]1CC(=O)c1cccs1 119558439 IKGJQBRDYJQDBJ-GFCCVEGCSA-N 263.362 2.045 30 40 CEEB Cc1onc(CC(=O)N2CCCc3cccc(O)c32)c1C#N 331926572 JLQBVHYCKRLBGM-UHFFFAOYSA-N 297.314 2.082 30 40 CEEB N#C[C@H](c1c(F)cccc1Cl)N1CCS(=O)CC1 98015967 FYIQIVVFNNJYOR-LLVKDONJSA-N 286.759 2.108 30 40 CEEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccs1 96055609 ZAHPTFBJLCTNAO-QWHCGFSZSA-N 262.378 2.109 30 40 CEEB O=C1CSC(=S)N1/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2 230095227 DMRGQKLCYLPNCV-NNNZIILXSA-N 252.364 2.045 30 40 CEEB O=C(O)c1cccc(-c2ccc(/C=N\n3cnnc3)o2)c1 5749752 CAEUARJLAAVSQO-IDUWFGFVSA-N 282.259 2.119 30 40 CEEB Cc1nc(C#N)c(C#N)n1Cc1noc(-c2ccsc2)n1 155248181 PSEHZJQSKXAJEW-UHFFFAOYSA-N 296.315 2.095 30 40 CEEB N#Cc1ccccc1NC(=O)c1cc(C2CC2)ncn1 1888854132 XWKWNCREFIHSPG-UHFFFAOYSA-N 264.288 2.478 30 40 CEEB N#Cc1nccnc1N1CCc2cc(F)ccc2C1 91671919 PNMZLAUOWPGNND-UHFFFAOYSA-N 254.268 2.050 30 40 CEEB COC(=O)C1=C(C)N/C(=C\c2ccccc2Cl)C1=O 19824056 IDZUAXARXUWJFZ-XFFZJAGNSA-N 277.707 2.300 30 40 CEEB O=C1C=C(NCCNC(=O)C2CC2)CC2(CCCCC2)C1 102219797 YKKJMIBXRNOKHD-UHFFFAOYSA-N 290.407 2.300 30 40 CEEB COc1ccc(-n2nnnc2-c2ccc(C#N)cc2)cc1 4985571 MQRCZGICWFOJFV-UHFFFAOYSA-N 277.287 2.210 30 40 CEEB Cc1c(/C=N/CCOCc2ccccc2)cnn1C 100766382 DFYSHCIMXHZIKC-MHWRWJLKSA-N 257.337 2.364 30 40 CEEB O=C1CS[C@@H](c2ccc(Br)cc2)N1O 533102 ZDWPVYGICPTXOS-VIFPVBQESA-N 274.139 2.412 30 40 CEEB O=C(OCC(F)(F)[C@H](F)C(F)(F)F)C(F)F 103542495 PNPZHOXEDSOFEZ-BYPYZUCNSA-N 260.080 2.330 30 40 CEEB COc1ccc(/C=N/CC(OC)OC)cc1Cl 1387140 FSNDYLFUVSUBAZ-VGOFMYFVSA-N 257.717 2.386 30 40 CEEB N/C(=N/Cc1ccco1)NCc1ccccc1-n1cccn1 58411514 UAIDJQHTMCWVOI-UHFFFAOYSA-N 295.346 2.070 30 40 CEEB C=C(Br)CNC(=O)NC1CCSCC1 69655858 BZPVANSUPMOOQK-UHFFFAOYSA-N 279.203 2.090 30 40 CEEB CN(C)c1ccc(C(=O)NC2(C#N)CCCC2)cc1F 64033546 UWWRRYJLCQONII-UHFFFAOYSA-N 275.327 2.458 30 40 CEEB Cc1cccc2c1N=C(O)/C2=N\NC(=S)NC(C)C 6299944 OOKDMAHDPGMZIA-UHFFFAOYSA-N 276.365 2.173 30 40 CEEB CCN(CC)C(=S)SCC(=O)N[C@](C)(C#N)C1CC1 5988482 OEWFOQNEHLQCMF-CYBMUJFWSA-N 299.465 2.155 30 40 CEEB C/C(=N\Nc1cccc(C(=O)O)c1)c1cn(C)nc1C 96297981 PBAKNCDVIUHKLR-OQLLNIDSSA-N 272.308 2.263 30 40 CEEB N#CC1(C(=O)N2CCc3ccc(C(=O)O)cc3C2)CCCC1 95991904 RBGBXRSHLAOVLG-UHFFFAOYSA-N 298.342 2.353 30 40 CEEB C=CCSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1 45952059 FDDVDJKAZLFYTC-UHFFFAOYSA-N 296.377 2.032 30 40 CEEB COc1cc(C#N)ccc1OCCC1OCCCO1 89064032 IMYYHUQBZCOHGT-UHFFFAOYSA-N 263.293 2.099 30 40 CEEB N#C[C@H]1CN(C(=O)OCc2ccccc2)CCS1 199812549 FCKMVIODTYQXFG-LBPRGKRZSA-N 262.334 2.264 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H](O)C2CCCCC2)c1 69494877 WIYOIRMJVSWBTG-HNNXBMFYSA-N 272.348 2.229 30 40 CEEB COc1ccc(Br)cc1CCC(=O)NCC#N 96416959 MEDRHLSMNRGBEI-UHFFFAOYSA-N 297.152 2.030 30 40 CEEB C=C(Cl)CS(=O)(=O)/N=C(\O)c1sccc1C 97050240 YCUGVIMVSPGVRX-UHFFFAOYSA-N 279.770 2.443 30 40 CEEB N#Cc1ccc(NC(=O)N2CCC(O)CC2)cc1Cl 40526450 DYGCBGXNRAVNCX-UHFFFAOYSA-N 279.727 2.200 30 40 CEEB CC(=O)C[C@@]1(O)C(=O)C(C(C)(C)C)=C[C@]2(C(C)(C)C)O[C@H]12 5601968 JJCZKJBRIRQAIK-XYPHTWIQSA-N 294.391 2.436 30 40 CEEB Cc1ccc(/C=N\N2CCN(c3ccccn3)CC2)o1 12462504 LSUJUZQJFQYXLK-ATVHPVEESA-N 270.336 2.139 30 40 CEEB CCOc1cc(/C=N/O)cc(Cl)c1OCC(=O)O 13747307 MWBSKWUGAJAIMB-WLRTZDKTSA-N 273.672 2.010 30 40 CEEB CCCCO/C=C/C#C[C@@]1(O)C[C@H](C)N(C)C[C@@H]1C 17206171 MBUQRHNOWHNVIX-MWUHCKAQSA-N 265.397 2.411 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2ccc3c(c2)CCC3)n1 4552180 DPGNPJPPYORKDI-CXUHLZMHSA-N 268.320 2.013 30 40 CEEB COCC(=O)Nc1ccc(Nc2ccc(C#N)cn2)cc1 40497159 PIYXOHOVRBYRLW-UHFFFAOYSA-N 282.303 2.282 30 40 CEEB N#C[C@@H](C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 106867696 AMVUPZXWTSVOSG-FQUUOJAGSA-N 274.364 2.144 30 40 CEEB Cc1ccc2c(c1)c(=O)c1c3n2CCN(C[C@@H]2CO2)[C@H]3CC1 57050868 CTEDKPDANDUHQL-WBMJQRKESA-N 296.370 2.012 30 40 CEEB O=C1CN(C(=O)Nc2ccccc2)[C@H](c2ccccc2)N1O 55174905 NAGJNTGZADQTLT-HNNXBMFYSA-N 297.314 2.451 30 40 CEEB Cc1nnc([C@@H]2Cc3ccccc3CN2CC#N)o1 65512467 JNNQTQZMHOCDNI-ZDUSSCGKSA-N 254.293 2.001 30 40 CEEB Cc1cccc(CN2CCCC[C@@H]2C(=O)OCC#N)c1 69974301 FQWKYSXUQSQNCY-OAHLLOKOSA-N 272.348 2.416 30 40 CEEB Cc1nnc(/N=C(\O)c2cc(=O)[nH]c3ccccc23)s1 16045982 VZQOPAWELYHFDE-UHFFFAOYSA-N 286.316 2.324 30 40 CEEB COc1cc(-c2noc(C3(C#N)CCCC3)n2)ccn1 96449330 JVNRRQRNJOBQBH-UHFFFAOYSA-N 270.292 2.476 30 40 CEEB C/N=C(/NCCCO[C@@H](C)c1ccccc1)N(C)C 95959961 AKVBEAGQTSGMMW-ZDUSSCGKSA-N 263.385 2.291 30 40 CEEB N#Cc1nc(=S)[nH]c(O)c1-c1ccc([N+](=O)[O-])cc1 27027595 ZJTFGOGZIITAPN-UHFFFAOYSA-N 274.261 2.292 30 40 CEEB COc1cccc(-c2nc(C#N)c(NCCC(=O)O)o2)c1 96346178 XUKMHXZHUSGQSX-UHFFFAOYSA-N 287.275 2.108 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@](C)(/C=N/O)[C@@H](F)C1 95629953 XOKYQYAOCSZDMU-OTGQFUMFSA-N 260.309 2.432 30 40 CEEB Oc1nncc(N/N=C/c2ccc3c(c2)OCO3)c1Cl 17002723 ITNPJXMNSYQPNU-LNKIKWGQSA-N 292.682 2.010 30 40 CEEB O=C1CSC(=S)N1/N=C/[C@@H]1C[C@H]2C=C[C@@H]1C2 6261980 DMRGQKLCYLPNCV-SKQUORGWSA-N 252.364 2.045 30 40 CEEB C=C(C)CN(CC)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 40161121 FXCFDHWIRCIOMN-BBRMVZONSA-N 293.411 2.343 30 40 CEEB N#Cc1ccc(OC[C@H](O)CN2CCc3ccccc32)cc1 53398571 JBORVQLYEHHAKA-MRXNPFEDSA-N 294.354 2.361 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccnc1 20638060 VPQWHCHTVAMJSU-FZMZJTMJSA-N 289.298 2.113 30 40 CEEB Cc1nn(C)c(C)c1C(=O)OCc1ccccc1C#N 10954811 WXFPKNORCZMTHH-UHFFFAOYSA-N 269.304 2.266 30 40 CEEB NC(=S)N/N=C\c1c[nH]c2c1ccc1ccccc12 4579084 UBCXDCCXTASCPW-IUXPMGMMSA-N 268.345 2.488 30 40 CEEB C#C[C@@](C)(CC)NS(=O)(=O)c1ccc(OCC)c(C)c1 4722299 JTMIVTMHNBGIKG-HNNXBMFYSA-N 295.404 2.474 30 40 CEEB N#Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 5631434 OPIMVDWHBDOMPJ-AWEZNQCLSA-N 294.310 2.128 30 40 CEEB Cc1cnn(C2CN(Cc3ccccc3C#N)C2)c1 71876742 FFFMRRYYMKQTAY-UHFFFAOYSA-N 252.321 2.120 30 40 CEEB CCCCCCN/C(N)=N/Cc1nc(C)cs1 71847220 RLSGJAAIFSZGDU-UHFFFAOYSA-N 254.403 2.436 30 40 CEEB C=CCn1nnc(NCc2c(F)cccc2Cl)n1 32617063 AXXDFSJLLUEWAX-UHFFFAOYSA-N 267.695 2.264 30 40 CEEB CN1CC[C@]2(CCC1=O)C/C(=N\O)c1ccccc1O2 72398336 JUTYQFQGASETJQ-XYGUXCPDSA-N 274.320 2.029 30 40 CEEB CC(C)(C#N)C(=O)N1CCN(c2ccccc2F)CC1 44351084 YWYQHCJOHJAOAM-UHFFFAOYSA-N 275.327 2.024 30 40 CEEB N#CCC[C@H](C#N)CN1C(=O)C[C@@H](Cc2ccccc2)C1=O 191402209 UWWWYYWWABTJMQ-HUUCEWRRSA-N 295.342 2.048 30 40 CEEB C=CCn1nc(OCc2ccccc2C)c(C#N)c1N 225837169 MMYCKAMFYGSBSS-UHFFFAOYSA-N 268.320 2.410 30 40 CEEB C[C@@]12CC[C@@H](C/C1=N\[N+](=O)[O-])[C@]2(C)CCC(=O)O 675031026 USZIVKRIGCKJEN-QYJJDJLUSA-N 254.286 2.310 30 40 CEEB CCCCCCCC[C@H](C(=O)O)[C@H](O)CC(=O)O 38143771 ROYIOVVKJBERGN-WDEREUQCSA-N 260.330 2.273 30 40 CEEB biogenic,in-vitro N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 169616247 GIAHABIRNMVEKT-FKGLVLAHSA-N 278.311 2.260 30 40 CEEB CN(C)CCNC1=CC(=O)C[C@@H](c2ccccc2)C1 100152297 SQEVQGLBWLAOOO-AWEZNQCLSA-N 258.365 2.168 30 40 CEEB CN(C)C[C@@H](C#N)[C@@H](O)c1ccccc1Br 20283373 JVEBGQMITZZSBU-BXKDBHETSA-N 283.169 2.184 30 40 CEEB in-vitro O=C1C2=Cc3ccccc3O[C@]2(O)Oc2ccccc21 1648921 QACREWIERLDDMW-INIZCTEOSA-N 266.252 2.384 30 40 CEEB N#CC(C#N)C[C@@H]1CCC[C@@H](CC(C#N)C#N)C1=O 2160373 QKVLKUZZLTVOQT-STQMWFEESA-N 254.293 2.079 30 40 CEEB Oc1ccccc1/C=N/n1c(S)nnc1C(F)F 2790133 BSQFVRWMRXYNKY-WLRTZDKTSA-N 270.264 2.092 30 40 CEEB C=C(C)CN(CC)C(=O)c1ccc(NC(N)=O)cc1 24458699 HXLKLHFDILYHJN-UHFFFAOYSA-N 261.325 2.215 30 40 CEEB CC(C)[C@@H]1O[C@@]23CCCC[C@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 102523017 CVNJOVVZTFECBN-URLAMEQQSA-N 298.346 2.367 30 40 CEEB CC(C)(C)N1C(=O)c2ccccc2NC(=O)N1CC#N 4109971 GEVLAWFDSHYYGV-UHFFFAOYSA-N 272.308 2.213 30 40 CEEB C=CC[C@H](C)NC(=O)N1CCN(c2ccccc2C#N)CC1 116973875 ZVTZRGBQZSYRNM-AWEZNQCLSA-N 298.390 2.354 30 40 CEEB CCC(CC)[C@@H](O)CNC(=O)Nc1ccc(C#N)cc1 72277802 PSGHREPKJXBGBG-AWEZNQCLSA-N 275.352 2.477 30 40 CEEB CN/C(N)=N/C[C@H](c1cccs1)N1CCC(C)CC1 72280325 PAJHYVXYQQHUDW-GFCCVEGCSA-N 280.441 2.055 30 40 CEEB C/C(=C/c1ccc(F)cc1)C(=O)N[C@@H](C#N)[C@H]1CCOC1 97212927 NNTQYTPUEXPMRC-OTGFMNHQSA-N 288.322 2.274 30 40 CEEB C=C(Br)CN(C)Cc1nc([C@H](C)OC)no1 84667803 FXVADMWHOQQXAP-QMMMGPOBSA-N 290.161 2.117 30 40 CEEB CC(C)N(C(=O)C#Cc1ccccc1)C1CCOCC1 95430397 LGZMBXHPKPGCNH-UHFFFAOYSA-N 271.360 2.454 30 40 CEEB CCc1ccc(C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)nc1 408733044 DQZFLAIWJUCWFX-UHFFFAOYSA-N 296.282 2.195 30 40 CEEB Cc1cc(C)n(-c2oc(-c3cccnc3)nc2C#N)n1 35672100 RCDGLWNAIULWFM-UHFFFAOYSA-N 265.276 2.411 30 40 CEEB C[C@H](NC(=O)CSCC#N)c1ccc(F)cc1F 31545254 CQOWFXNXOJEPIT-QMMMGPOBSA-N 270.304 2.399 30 40 CEEB C=CCn1nc(-c2ccc(C)c(C)c2)cc(C(=O)O)c1=O 225963724 YCYWZCMDTJXRNN-UHFFFAOYSA-N 284.315 2.411 30 40 CEEB C=C(C)[C@@H]1CC=C(COC(=O)[C@@H]2COCCO2)CC1 96446454 UUACGIIKZUXKMX-KGLIPLIRSA-N 266.337 2.248 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccncc1 5694483 VYOOILUQNJCWRJ-AWEZNQCLSA-N 295.346 2.331 30 40 CEEB CCn1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 208233019 KWZSNJIQONKKGV-UHFFFAOYSA-N 272.157 2.355 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](Cn3cncn3)C2)cc1 105794241 AKBFTAAKNVDJNN-CQSZACIVSA-N 267.336 2.066 30 40 CEEB Cn1cc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)cn1 613970967 PGLIZPRYGKQEBF-OAHLLOKOSA-N 294.358 2.312 30 40 CEEB C=CCOc1ccc(C(=O)N(C)CCCC(=O)OC)cc1 55391137 IAIXLDQWBQNBJC-UHFFFAOYSA-N 291.347 2.277 30 40 CEEB Cc1n[nH]c([C@@H]2CN([C@H](C)c3ccc(C#N)cc3)CCO2)n1 107056686 DYMWRQLDYJLVOJ-ABAIWWIYSA-N 297.362 2.119 30 40 CEEB NC(=O)C1=C(O)c2ccccc2/C1=N/Nc1ccccc1 104199740 DIWYOIGOUCTENS-RGEXLXHISA-N 279.299 2.271 30 40 CEEB CCc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccccc1 105886246 IALNURLLVFPQRI-UHFFFAOYSA-N 263.304 2.243 30 40 CEEB C[C@H](C#N)OC(=O)Cc1csc(-c2ccco2)n1 27615714 SLNGLRZENGLEAT-MRVPVSSYSA-N 262.290 2.401 30 40 CEEB C#CCNC(=O)c1cc(C2CC2)nc2ccccc12 12751986 SLWCWXDDQJESIU-UHFFFAOYSA-N 250.301 2.475 30 40 CEEB COCCC/C(O)=N/S(=O)(=O)c1ccc(Cl)s1 48461350 KIPAEIYBALWBIJ-UHFFFAOYSA-N 297.785 2.473 30 40 CEEB Cc1c(NC2(CO)CCCC2)cc(C#N)cc1[N+](=O)[O-] 92669049 RVELJZWATVJQLV-UHFFFAOYSA-N 275.308 2.492 30 40 CEEB CC(C)NC(=O)NCc1nc(-c2cccc(C#N)c2)c[nH]1 95985680 XWZCCBZHMYLUPC-UHFFFAOYSA-N 283.335 2.156 30 40 CEEB Cc1cc(C)cc(OCCNc2ccc(C#N)nn2)c1 302018176 ZMIIJWPBRPWOIX-UHFFFAOYSA-N 268.320 2.456 30 40 CEEB CN1CCc2cccc3c2[C@H]1CC1=C3C(=O)C(=O)C=C1 67664883 TWHAIXCLQAPZLR-CYBMUJFWSA-N 265.312 2.081 30 40 CEEB in-vitro CN(C)C=C1C(=O)CC(c2ccc(F)cc2)CC1=O 20215497 FTMUOWJEZBCQQN-UHFFFAOYSA-N 261.296 2.287 30 40 CEEB O=C(NO)c1cc(Br)c2ncccc2c1 217599517 URTQZIDYIJSHQZ-UHFFFAOYSA-N 267.082 2.116 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2cccc([N+](=O)[O-])c2)nc1 31298304 KBOUAISGKKDPPB-AUWJEWJLSA-N 287.235 2.344 30 40 CEEB C[C@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 72272705 CTDQYSHITAJSKM-LBPRGKRZSA-N 257.337 2.371 30 40 CEEB Cc1nc(C)n(C[C@@H]2CCCN2Cc2ccc(C#N)cc2)n1 69454201 TWJRAKWQWXKNIH-KRWDZBQOSA-N 295.390 2.431 30 40 CEEB C[C@@H]1CCOCCN1c1ccc([N+](=O)[O-])c(C#N)c1 97104612 TWMYTKWYYRVBFA-SNVBAGLBSA-N 261.281 2.082 30 40 CEEB C[C@H](C#N)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 3157414 DPLGQJZYXGYRBJ-LJJSCBMDSA-N 260.249 2.311 30 40 CEEB C=CCCC(=O)N1CC[C@@H](Oc2nc(C)cc(C)n2)C1 390827765 JYZQSFUZFOWSHB-CYBMUJFWSA-N 275.352 2.039 30 40 CEEB CCCC[C@@H]1CC(=O)CC(C#N)(C#N)C1(C#N)C#N 4537857 JSSOPMXMOKTDAU-LLVKDONJSA-N 254.293 2.223 30 40 CEEB C[C@H](O)CN1CCC(CN(C)c2ccc(C#N)cc2)CC1 105791803 ZUXXFISUBPDSSA-AWEZNQCLSA-N 287.407 2.087 30 40 CEEB CC1(C)OC12[C@@H]1c3ccccc3[C@H]2[C@@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@H]1O[C@H]21 104292067 VLRCZRAALFOXEO-UBRYBPOMSA-N 282.339 2.209 30 40 CEEB C/C(=N\Nc1nc(=O)c(C(C)(C)C)n[nH]1)c1ccccc1 27525711 IDEAWTHWKLMSRT-LICLKQGHSA-N 285.351 2.299 30 40 CEEB N#CCC(=O)Nc1ccc(Br)cc1F 6329179 ZATLOVNDHFXSRM-UHFFFAOYSA-N 257.062 2.440 30 40 CEEB C[C@H]1C[C@H](C)CN(C(=O)COc2cccc(C#N)c2)C1 6401647 AMBRRHIKBPTJPC-STQMWFEESA-N 272.348 2.442 30 40 CEEB CCC(CC)c1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)on1 96436058 LSMIPGYBKZIATN-UHFFFAOYSA-N 298.306 2.297 30 40 CEEB Cc1nc2cc(Nc3nccnc3C#N)ccc2n1C 78674663 AZVQWOBPMKWHQH-UHFFFAOYSA-N 264.292 2.287 30 40 CEEB C=CCO[C@@H](C)C(=O)N1CCCC[C@H]1Cn1cc(C)cn1 71866062 IDNAAGJRTNVKHK-GJZGRUSLSA-N 291.395 2.164 30 40 CEEB CC(C)CCC1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)F)C1 408562876 GCAPUAYFKVYCLH-NSHDSACASA-N 291.273 2.175 30 40 CEEB N#Cc1nccnc1Nc1ccc(N2CCCC2)nc1 95397031 HTYWEYMLZBTRNO-UHFFFAOYSA-N 266.308 2.087 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1C[C@@H](C)C[C@@H](C)C1 28295156 CAFOVVIQRMNLMA-QLFBSQMISA-N 267.413 2.144 30 40 CEEB CCC1=C(C)C(=O)[C@@H](C)C[C@]12C(=O)CC[C@H]2C(=O)O 77257439 LFDLVXYMKUPPOT-CYBUAMNDSA-N 264.321 2.372 30 40 CEEB biogenic,in-vitro CCOC(=O)[C@@H](CC)c1cc(C#N)c(C#N)cc1O 66089271 VKOTZWZTRVIVJM-NSHDSACASA-N 258.277 2.192 30 40 CEEB C[C@@H](/N=C(/O)N1[C@H]2CC[C@H]1CC(O)C2)c1cccnc1 329496671 XHKIEPYSUZGVLV-WXHSDQCUSA-N 275.352 2.044 30 40 CEEB C=CCN1CCN(C2CCOCC2)Cc2cccnc21 96198896 DHPWBINRVRIVJT-UHFFFAOYSA-N 273.380 2.069 30 40 CEEB C[C@@H](C#N)CNC(=O)C(O)(c1ccccc1)c1ccccc1 96449912 YOURWZUIHVODSI-AWEZNQCLSA-N 294.354 2.198 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)C1=CCCCC1 96041349 RHSFSGBVXLMJPE-JYJNAYRXSA-N 291.391 2.448 30 40 CEEB Cc1n[nH]cc1NS(=O)(=O)c1ccc(C#N)cc1Cl 95941032 CYUYWRRVOUCOGD-UHFFFAOYSA-N 296.739 2.044 30 40 CEEB CN(C)[C@@H]1CCC[C@@H]1Oc1nc2c(cc1C#N)CCC2 585652913 YVIOOYUSECHSKQ-CABCVRRESA-N 271.364 2.303 30 40 CEEB Cc1cccnc1N/C=C1\C(=O)Oc2ccccc2C1=O 100835070 WGCCLOAUYAAICX-XFXZXTDPSA-N 280.283 2.488 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1cc(F)ccc1F 40473280 VJKZBZRMIJFSRL-AWEZNQCLSA-N 281.306 2.431 30 40 CEEB COCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 40107895 FOUCYFGDNICYGK-UHFFFAOYSA-N 288.225 2.084 30 40 CEEB COc1cccc(NC(=O)[C@@H](C#N)Cc2ccncc2)c1 419746 RHLKWFRWHLAEED-CYBMUJFWSA-N 281.315 2.411 30 40 CEEB CCN/C(S)=N/N=C/c1ccc(OCC)c(OC)c1 6497301 JFYFYWJWUFYIOL-OQLLNIDSSA-N 281.381 2.323 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccc(C)cc1 57355971 DCQZUAMUCRPVET-GDBMZVCRSA-N 286.375 2.207 30 40 CEEB Cc1ccc(/C=C/C(=O)[C@H](C#N)C(=O)Nc2ccccn2)o1 104055854 AXRLISTYKGJPLQ-GWJCSSMESA-N 295.298 2.344 30 40 CEEB C=C1C(C)(C)[C@@]2(C(=O)OC)CC[C@@]1(C(=O)OC)C2 103708173 WETLIIOMITYDOM-KGLIPLIRSA-N 252.310 2.085 30 40 CEEB CCN(CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F 25808315 GODALSXUYKQMFY-UHFFFAOYSA-N 291.370 2.434 30 40 CEEB C#CCNC(=O)CCc1c(C)nn(-c2ccccc2)c1C 12978895 LGBQNTKEPAMQOD-UHFFFAOYSA-N 281.359 2.171 30 40 CEEB Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 8228388 GLYBEFLBGZAGKM-KBEUXKDCSA-N 272.333 2.157 30 40 CEEB CCCCNC(=S)N/N=C1\C(O)=Nc2ccc(F)cc21 7012688 OSRTWRFJCBKANP-UHFFFAOYSA-N 294.355 2.396 30 40 CEEB Cc1cnn(C2CN(c3cccc(F)c3C#N)C2)c1 75128717 SSRLRVKWGBIHQO-UHFFFAOYSA-N 256.284 2.264 30 40 CEEB N#CC1(c2ccc(NC3=CC(=O)NC3)cc2)CCCC1 524733498 OTUXWFHGYOCAFQ-UHFFFAOYSA-N 267.332 2.448 30 40 CEEB CCN/C(N)=N\c1nc(C)c2cc(Cl)ccc2n1 35334971 UZCBWGPBAIDUIW-UHFFFAOYSA-N 263.732 2.147 30 40 CEEB O=[N+]([O-])c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 31342658 FXXHPQUJYKEZOI-AUWJEWJLSA-N 287.235 2.344 30 40 CEEB Cc1cccc(NCCNc2ccc(C#N)cn2)n1 74277641 LRXAPHYZPRSDOR-UHFFFAOYSA-N 253.309 2.181 30 40 CEEB N#Cc1ccc(NC[C@H]2COC3(CCCCC3)O2)cn1 195550279 BSJNYNFYPYXWDJ-AWEZNQCLSA-N 273.336 2.441 30 40 CEEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C 225858951 YCTZDARWMITWCW-GFCCVEGCSA-N 288.395 2.295 30 40 CEEB C=CCN1CCC[C@]12CCCN(C(=O)c1ccncc1)C2 96214861 UPZXNPZGCOCCFD-KRWDZBQOSA-N 285.391 2.338 30 40 CEEB Cc1cc(OCCCOc2cccc(C#N)c2)nn1C 96487621 FKPIDLQJMNDCFY-UHFFFAOYSA-N 271.320 2.448 30 40 CEEB N#C[C@@H](c1c(F)cccc1Cl)N1CCS(=O)CC1 98015968 FYIQIVVFNNJYOR-NSHDSACASA-N 286.759 2.108 30 40 CEEB CCCC[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 100720774 FYGYKMDOIGZNQO-FMVNMVDZSA-N 286.335 2.479 30 40 CEEB COc1cccc(O)c1/C=N/CCOC(=O)C(C)C 1819274 LSFWTNYKMYYSAC-OQLLNIDSSA-N 265.309 2.019 30 40 CEEB C[C@@H](CC#N)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 58357077 CLFCZEBFRFIVMQ-ZDUSSCGKSA-N 296.374 2.228 30 40 CEEB Cc1nn(C)c(C)c1[C@H](C)C(=O)NC1(C#N)CCCC1 59009219 FMLDZISDUVIXPI-JTQLQIEISA-N 274.368 2.093 30 40 CEEB C[C@H](OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N 3404199 OMKLQCLDDFRPHC-NSHDSACASA-N 297.314 2.081 30 40 CEEB C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1 4187315 BTYCWDQBPUJMJM-ZDUSSCGKSA-N 288.372 2.209 30 40 CEEB O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/CCO 18157819 YVSHJRUNVVHJRZ-SEJMYLSOSA-N 259.305 2.008 30 40 CEEB C[C@H]1CC[C@@H](/C(O)=N/c2nc(C3CCC3)n[nH]2)O1 97136367 MASYHHNOQXWSEZ-CBAPKCEASA-N 250.302 2.228 30 40 CEEB N#Cc1cccc(CNCc2cccnc2-n2cccn2)c1 95350105 DCCVMRJOLNQGQF-UHFFFAOYSA-N 289.342 2.429 30 40 CEEB CC(C)(C)OC(=O)N1CCN(c2ncccc2C#N)CC1 39955717 NLEQQMQLJYJBEF-UHFFFAOYSA-N 288.351 2.010 30 40 CEEB N#Cc1ccc(OC[C@@H](O)CN2CCc3ccccc32)cc1 53398570 JBORVQLYEHHAKA-INIZCTEOSA-N 294.354 2.361 30 40 CEEB CN(C)C(C)(C)C#CC[C@H](O)COc1ccccc1 5379413 IHZDHBBPCKRPOD-AWEZNQCLSA-N 261.365 2.160 30 40 CEEB N#Cc1cnc2ncnn2c1-c1ccc(Cl)cc1 5896158 DMWCGXHUYSNKFU-UHFFFAOYSA-N 255.668 2.316 30 40 CEEB COc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N 19832290 NTJAGRLFLRTIHK-UHFFFAOYSA-N 268.251 2.222 30 40 CEEB Cc1cnn(C2C[C@@H]3CC[C@H](C2)N3c2nccnc2C#N)c1 1889078022 PLZUYTSSJCMYHJ-PBWFPOADSA-N 294.362 2.226 30 40 CEEB Nc1nonc1NC1=CC(=O)C[C@H](c2ccccc2)C1 100028635 JSJOZDRZAFSUKP-SNVBAGLBSA-N 270.292 2.094 30 40 CEEB C[C@H]1CN([C@H]2/C(=N\O)Cc3ccccc32)C[C@@H](C)O1 104860855 PTLJUPIMAYRXCX-PLTJQKTFSA-N 260.337 2.223 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2ncccc2Cl)cc1 97047006 RAZGKTFASIVWFM-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB N#Cc1ccc(Cn2c(NCCO)nc3ccccc32)cc1 5184915 SOYJXAYJZGJLDY-UHFFFAOYSA-N 292.342 2.360 30 40 CEEB CCN(CC)CCOC(=O)/C=C/c1ccccc1C#N 4481463 MIQREHFOAWYXJF-MDZDMXLPSA-N 272.348 2.456 30 40 CEEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1C 409327089 HTBYHVMEVVWQJC-MLPAPPSSSA-N 280.374 2.198 30 40 CEEB C=CCNC(=O)c1cc(OC)ccc1Br 9217353 BKJZIRWWCAHZDV-UHFFFAOYSA-N 270.126 2.374 30 40 CEEB C=C(Br)CN[C@](C)(CCC)C(=O)OC 71910881 VAOOPGHRHOKZAJ-SNVBAGLBSA-N 264.163 2.216 30 40 CEEB C=C1N=NN(c2ccc(C)cc2)[C@@H]1N1CCOCC1 31771890 YVHNBSMQQLGJDR-AWEZNQCLSA-N 258.325 2.354 30 40 CEEB CSc1ccc(Cl)c(C(=O)ON2C(=O)CCC2=O)c1 217887707 QAFJOOISLCCSGM-UHFFFAOYSA-N 299.735 2.283 30 40 CEEB C/C(=C\c1ccccc1)C(=O)C(CN(C)C)CN(C)C 31771952 GOLDIDAFXKZTNL-SDNWHVSQSA-N 274.408 2.398 30 40 CEEB COc1ccccc1[C@H](C)CN=C(N(C)C)N(C)C 97212343 PVAYLVNLVWJBIU-GFCCVEGCSA-N 263.385 2.278 30 40 CEEB CC(C)CCN(CCC#N)C(=O)c1ccc(O)cc1O 97236531 YCXLOVUHWQSIRI-UHFFFAOYSA-N 276.336 2.500 30 40 CEEB Cc1ccc2cn[nH]c2c1B1OC(C)(C)C(C)(C)O1 253533659 SRRJJGSZTFPAGO-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccnc(OC)c1 1334575236 CHJQPNPZRCGCNV-BETUJISGSA-N 258.321 2.413 30 40 CEEB COc1ccc2cc(C#N)c(N3CCO[C@@H](C)C3)nc2c1 41194154 PWZWUWDGTBFQFS-NSHDSACASA-N 283.331 2.340 30 40 CEEB O=C1C(=NNc2ccccc2)C(=O)[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 4963670 VVVBWLRRBFSKHI-LFSVMHDDSA-N 266.300 2.045 30 40 CEEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N(CC#N)CC#N)C2 100261275 OHUFDLTVGSYETC-DOMZBBRYSA-N 257.337 2.245 30 40 CEEB CCOC1=CC(=O)[C@@H](C(=O)OC)[C@@H](c2ccccc2)C1 3156567 AFSDWJIWDXLYGS-HIFRSBDPSA-N 274.316 2.453 30 40 CEEB C=CCn1/c(=N/C(C)=O)sc2cc(OC)ccc21 100874957 DEGRDLARBJECBM-YPKPFQOOSA-N 262.334 2.345 30 40 CEEB CCOc1cc(C#N)ccc1Oc1cc(C)nc2ncnn12 24831308 XNEXSQCAOMRCAJ-UHFFFAOYSA-N 295.302 2.495 30 40 CEEB C=CCNc1cc(N2CCNCC2)c(Cl)cc1[N+](=O)[O-] 20161104 HYEGNQSIVYQCIW-UHFFFAOYSA-N 296.758 2.256 30 40 CEEB CNC(=S)N/N=C/c1c(Cl)cccc1Cl 8692004 UGTYFAYAVJIFDU-WLRTZDKTSA-N 262.165 2.421 30 40 CEEB CCOc1ccc(S(=O)(=O)CCCC#N)cc1 97097927 KSQOGTCLNZDADU-UHFFFAOYSA-N 253.323 2.163 30 40 CEEB C#CCOc1ccc(NC(=O)NCC2(OC)CCC2)cc1 97056748 RVFIMQWZXRYBCC-UHFFFAOYSA-N 288.347 2.389 30 40 CEEB CCOC(=O)C(C)(C)N(C)Cc1ccccc1C#N 71900628 PJYCJWXYNJRORD-UHFFFAOYSA-N 260.337 2.332 30 40 CEEB COC[C@@H](C)N/C(=N/C1CC1)NCc1ccccc1F 73574831 HERORKCZXSKCJX-LLVKDONJSA-N 279.359 2.058 30 40 CEEB COCc1cc(C)n(Cc2ccccc2F)c(=O)c1C#N 408605943 NQEITJPVWADBDD-UHFFFAOYSA-N 286.306 2.362 30 40 CEEB C=CCCO[C@@H](C)C(=O)Nc1cnn(CC(F)F)c1 78765673 SBHNVCJOCVJFBT-VIFPVBQESA-N 273.283 2.068 30 40 CEEB CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(N)s1 96191953 SOMREOYSMFMBKJ-NTEUORMPSA-N 293.377 2.227 30 40 CEEB CC/C(=N\O)c1ccc(OC[C@@H](O)CC)cc1O 5468093 USWKTSJYPWKYPI-DMPSHJKHSA-N 253.298 2.130 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21 100702863 HPCDIHLTINGUQN-GKYWNVBGSA-N 288.372 2.074 30 40 CEEB CCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC 9287615 PIHQDWLUDHNTOG-UHFFFAOYSA-N 293.330 2.421 30 40 CEEB CCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O 102998194 WSJCTRAECJWNOS-NSHDSACASA-N 287.356 2.171 30 40 CEEB CC(C)[C@H](C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 57964277 DWFPAZGWGKLWKS-NSHDSACASA-N 297.362 2.100 30 40 CEEB CC1=NC(=N)S/C1=N\Nc1ccccc1[N+](=O)[O-] 111910237 KIPYXMMHDZVCBF-HUEGNABJSA-N 263.282 2.463 30 40 CEEB C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1ccncc1F 20109815 WBGNVDUYKDSBOD-LLVKDONJSA-N 278.327 2.222 30 40 CEEB COc1ccc2c(c1)CCC[C@H]2C/C(O)=N/S(C)(=O)=O 49003979 HVWBZNMXIITXTG-NSHDSACASA-N 297.376 2.421 30 40 CEEB Cc1cc(NCCOc2ccc(C#N)cc2)ccc1C(N)=O 71800046 XIENUYXDTASVTG-UHFFFAOYSA-N 295.342 2.457 30 40 CEEB CC/N=C(/NCCc1nc(C)no1)NC1CCC(C)CC1 73632074 BBFQMIHSVTULGY-UHFFFAOYSA-N 293.415 2.054 30 40 CEEB C[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccco1 9909869 TXJBLWZRCAEMMS-LLVKDONJSA-N 290.344 2.332 30 40 CEEB Cc1nn(CCO[C@@H]2CCCC[C@H]2C)c(=O)c(C#N)c1C 42153791 FOKSQHLKCIRXIF-IAQYHMDHSA-N 289.379 2.327 30 40 CEEB N#Cc1cnn(Cc2ccc(Br)cc2)c1N 70824370 OLWGLIYBCMLMHX-UHFFFAOYSA-N 277.125 2.148 30 40 CEEB N#CCC(=O)c1ccc(I)s1 85224369 UINZRXQHPFYYMM-UHFFFAOYSA-N 277.086 2.449 30 40 CEEB COc1ccccc1[C@@H](C)CN=C(N(C)C)N(C)C 97212342 PVAYLVNLVWJBIU-LBPRGKRZSA-N 263.385 2.278 30 40 CEEB C[C@@H]1CCC[C@@](C#N)(NS(=O)(=O)CCC2CC2)C1 97098386 VZJAJFZMAICQGL-DGCLKSJQSA-N 270.398 2.178 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1N[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345254 CUUTVEXDJZAFRI-NAEWZDKQSA-N 251.374 2.383 30 40 CEEB CC(=O)/C(=N\Nc1ccc(C(C)C)cc1)C(=O)N(C)C 2663381 GNTKPXZKOAAABM-SAPNQHFASA-N 275.352 2.255 30 40 CEEB N#Cc1cc(N2CCC[C@@H](CO)C2)nc2ccccc12 68771447 NBLGYCPHFYNKSP-GFCCVEGCSA-N 267.332 2.315 30 40 CEEB CCOc1nc(N)c(C#N)c(-c2ccccc2)c1C#N 19923884 LCEWFCMLATTWNS-UHFFFAOYSA-N 264.288 2.473 30 40 CEEB C[C@@H](C#N)NC(=O)[C@@H](C)Oc1cccc(Cl)c1 50165691 CCKRXBHQOAMBEZ-DTWKUNHWSA-N 252.701 2.136 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C1CC1 300990 SEKAYYJYIWORJM-JLHYYAGUSA-N 252.339 2.059 30 40 CEEB CN(CC(=O)NC(C)(C)C)c1snc(Cl)c1C#N 47405384 PKMISBNKLFGBQJ-UHFFFAOYSA-N 286.788 2.019 30 40 CEEB CN(C)/N=C/c1ccc(OC(=O)c2ccco2)cc1 3204069 WTAZERGTYVHIPM-XNTDXEJSSA-N 258.277 2.394 30 40 CEEB COc1cccc(/C=N/Nc2ocnc2C#N)c1OC 26533141 ROIOZDSGIVXTAE-FRKPEAEDSA-N 272.264 2.009 30 40 CEEB Cc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4106434 OYTXEQXDHCHESA-NGYBGAFCSA-N 252.281 2.107 30 40 CEEB C[C@H]1CN(c2nccnc2C#N)C[C@@H](c2ccsc2)O1 110682004 OTSNZQYCXVGQLU-GWCFXTLKSA-N 286.360 2.376 30 40 CEEB C=C(C)[C@@H]1CC[C@@]2(C)OC(=O)N(CCOC=O)[C@@]12C 15188559 ASZOSDMKUJSSGL-YUTCNCBUSA-N 267.325 2.115 30 40 CEEB C/N=C(\NCc1ccccc1)NCc1cnc(C)s1 71804082 DQAHGLCSWLSXQG-UHFFFAOYSA-N 274.393 2.317 30 40 CEEB Cc1cc(CC(=O)N[C@@H](C)c2cccc(C#N)c2)no1 72542938 LEHGONITFYYDQH-NSHDSACASA-N 269.304 2.275 30 40 CEEB N#C[C@@H]1[C@@H](N)Oc2cc(O)ccc2[C@H]1c1ccccc1 27833747 URXDGEGAJVLZDG-IMJJTQAJSA-N 266.300 2.341 30 40 CEEB N#CCCCS(=O)(=O)NC1(c2ccc(F)cc2)CC1 78923471 MSKYBRGWYJMSJO-UHFFFAOYSA-N 282.340 2.038 30 40 CEEB Cn1ccc2ccn(Cc3ccc(F)cc3C#N)c(=O)c21 89756697 GQEHRBUKBKSGBO-UHFFFAOYSA-N 281.290 2.399 30 40 CEEB N#Cc1cnn(-c2cc(F)ccc2Br)c1N 149335551 JOWVHUXDTLQCBX-UHFFFAOYSA-N 281.088 2.228 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1cccc2c1ccn2C 96420392 MRCXYIUHUUJJTQ-UHFFFAOYSA-N 280.349 2.223 30 40 CEEB C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H](O)[C@@H]2O 95864366 LUSFIVNVJFSWMR-FZANTTLGSA-N 290.403 2.460 30 40 CEEB in-vitro O[C@H](C#CC#C[C@H](O)c1ccccc1)c1ccccc1 16477075 GQGBKILINAQEQN-HDICACEKSA-N 262.308 2.460 30 40 CEEB N#Cc1cccc(NCC(=O)NCc2ccccc2F)c1 24218049 MMKRQZDRZFMGAU-UHFFFAOYSA-N 283.306 2.426 30 40 CEEB N#Cc1ccc([N+](=O)[O-])cc1OCCN1CCCCC1 1661270 VCFACWYTHFQJCY-UHFFFAOYSA-N 275.308 2.331 30 40 CEEB CN(C)/C=C/C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 40556113 OSZJGLJVECEBCU-OANVXVOSSA-N 282.384 2.278 30 40 CEEB COC(=O)CSc1nc2cc(OC)ccc2cc1C#N 421829 VQCJKHVVHKVDCH-UHFFFAOYSA-N 288.328 2.380 30 40 CEEB N#Cc1ccccc1OCC(=O)NC(C1CC1)C1CC1 32903630 PAACEELPJNCBAR-UHFFFAOYSA-N 270.332 2.242 30 40 CEEB C[C@H]1CCCC[C@H]1NC(=O)CO/N=C(/N)C1CCCC1 58392124 DUWTUINESSIIHU-WCQYABFASA-N 281.400 2.160 30 40 CEEB C#CCN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O 4551131 LOQQVTFMXFTNHZ-JLHYYAGUSA-N 286.356 2.422 30 40 CEEB N#CCCn1ncc2c(NCCc3cccs3)ncnc21 97199846 DDUQPNVAFODIMT-UHFFFAOYSA-N 298.375 2.456 30 40 CEEB N#Cc1c[nH]c(C(=O)Nc2ccc(Cl)cc2O)c1 95974024 PVWWOXKEOUMIGS-UHFFFAOYSA-N 261.668 2.498 30 40 CEEB COc1ccccc1[C@@H](C/N=C(\N)N(C)C)OC(C)C 184649048 CXWZUPFKNTYGPH-CQSZACIVSA-N 279.384 2.038 30 40 CEEB C[C@H]1CN([C@@H]2/C(=N\O)Cc3ccccc32)C[C@@H](C)O1 137451553 PTLJUPIMAYRXCX-IRNUIURYSA-N 260.337 2.223 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2ccccc2OC)c1 48412065 FFQQASDCOKIWQT-UHFFFAOYSA-N 287.340 2.477 30 40 CEEB N#CCN(CC#N)C(=O)CCc1nc2ccccc2s1 58183884 XJWLIBHMOPBSGA-UHFFFAOYSA-N 284.344 2.105 30 40 CEEB CCOC(=O)/C(C#N)=N\Nc1cc(Cl)ccc1OC 13109274 QNICQODAGRJJEL-YBEGLDIGSA-N 281.699 2.203 30 40 CEEB O=[N+]([O-])c1ccc(/C(O)=N\N=C2\CCCCCN2)cc1 5344340 NTFDFYPGLMBYQI-UHFFFAOYSA-N 276.296 2.377 30 40 CEEB C=CCCC(=O)Nc1cnn(C[C@H]2CCCCO2)c1 390827166 FHKRPPFRGPOMMQ-CYBMUJFWSA-N 263.341 2.357 30 40 CEEB CN(Cc1ccsc1)S(=O)(=O)c1cccc(C#N)c1 8059560 MZAPIPCIGTXEDZ-UHFFFAOYSA-N 292.385 2.440 30 40 CEEB C=C(C)Cn1ccn(Cc2cccc(Cl)c2)c(=O)c1=O 2086949980 XWQQGSRHVBWRNQ-UHFFFAOYSA-N 290.750 2.288 30 40 CEEB COc1ccccc1/C=N/N=C1/C(=O)Nc2ccccc21 230523 AIAWCNRGGYJMIF-LICLKQGHSA-N 279.299 2.471 30 40 CEEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(O)n[nH]c1N2 18195852 DZYLEWOXOMLPDW-LBPRGKRZSA-N 297.314 2.385 30 40 CEEB CCN(c1cccnc1)S(=O)(=O)c1ccc(C#N)cc1 57874989 OBGSGEWHTYIGNJ-UHFFFAOYSA-N 287.344 2.168 30 40 CEEB N#CCOC(=O)Cn1c2ccccc2c(=O)c2ccccc21 11275613 CVNMYLZBNHKEEW-UHFFFAOYSA-N 292.294 2.221 30 40 CEEB C=CCOCCNC(=O)c1cc(-c2ccccc2)no1 96002256 IETFONMMFLLMJY-UHFFFAOYSA-N 272.304 2.274 30 40 CEEB O=C(O)/C=C/[C@@](F)(OC(F)(F)F)C(F)(F)F 16125585 RVHICSLFQMDXOH-ROFOPDMZSA-N 256.073 2.392 30 40 CEEB CC[C@H](C)[C@H](N/C(O)=N/Cc1ccc(C)cc1)C(=O)O 82066685 CWARUSYMVBIZKY-AAEUAGOBSA-N 278.352 2.498 30 40 CEEB C#CCNC(=O)N(CCc1ccccc1)Cc1ccncc1 69703742 GKTJNVWFLOVGPE-UHFFFAOYSA-N 293.370 2.469 30 40 CEEB CN(C)c1cc(C(=O)[C@H](C#N)c2ccccn2)ccn1 97164064 MJSPFBOIKVZJGC-GFCCVEGCSA-N 266.304 2.033 30 40 CEEB O=C(O)c1cccc(C(=O)NCC#Cc2ccccc2)c1 95956868 DHBYQMSKTWTLBC-UHFFFAOYSA-N 279.295 2.166 30 40 CEEB C=C[C@H](C)OC(=O)c1ccccc1Cn1cncn1 187611854 FGLUXHZPVGGNSO-NSHDSACASA-N 257.293 2.058 30 40 CEEB Cc1cccc([C@H](C)CNS(=O)(=O)CCCC#N)c1 96421277 OUIXSZXDORIQAV-CYBMUJFWSA-N 280.393 2.322 30 40 CEEB CCN(OS(=O)(=O)c1c(C)cc(C)cc1C)C(C)=O 98071556 FTKMKHGAUANSLU-UHFFFAOYSA-N 285.365 2.101 30 40 CEEB Cc1ccc(NCC(=O)NC2(C#N)CCCC2)cc1 48422009 VPETXHUDORQWBB-UHFFFAOYSA-N 257.337 2.360 30 40 CEEB C[C@H]1CCCN(Cc2cc(F)ccc2C#N)[C@H]1CO 245343880 WGZKJCUIFBIIKM-NHYWBVRUSA-N 262.328 2.290 30 40 CEEB N#Cc1c(N)nc(N2CCCC2)nc1-c1ccccc1 92001047 GRHNKSNSXQNLHQ-UHFFFAOYSA-N 265.320 2.198 30 40 CEEB Oc1cccc(/C=N/n2c(S)nnc2-c2ccccn2)c1 1298571 VAUSITNWYHAPQJ-CXUHLZMHSA-N 297.343 2.217 30 40 CEEB COc1ccc(Cl)cc1/C=C/C=N/NC(N)=S 5640234 OZLGFEAVCPFLRM-YJUQPVICSA-N 269.757 2.181 30 40 CEEB Cc1ccccc1N/C=C\C(=O)C1C(=O)CCCC1=O 100108614 PSFQWQOITXPYCD-KTKRTIGZSA-N 271.316 2.428 30 40 CEEB CCCCCCCCNC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 2741489 HREJOFFRDMHQKV-RFGFWPKPSA-N 295.379 2.117 30 40 CEEB C[C@@H]1C[C@@](O)(C#CCN(C)c2ccccc2)[C@H](C)CN1C 4456040 GDXDUROGMQXTIE-NUJGCVRESA-N 286.419 2.217 30 40 CEEB COc1cc(/C=N/n2c(C)nnc2C)ccc1OC(F)F 2791173 MNGIHAXGZQSDTC-FRKPEAEDSA-N 296.277 2.387 30 40 CEEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1O 107037870 WLRMJQIPAWSZEW-CHHVJCJISA-N 288.263 2.150 30 40 CEEB C=C[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)Oc1ccccc1 8700276 QXLXWUIPTLQVRE-COMQUAJESA-N 290.315 2.271 30 40 CEEB CCOC(=O)CCN(CCC#N)C(=O)OC(C)(C)C 96560932 PFLUMIJVNZJWQR-UHFFFAOYSA-N 270.329 2.090 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1cccc(OC)c1 100415480 YVISHWWYVAIPNX-UVTDQMKNSA-N 256.689 2.223 30 40 CEEB C=CCNC(=O)c1ccn(COc2ccccc2Cl)n1 28231432 PSZMYCCCBXIYDG-UHFFFAOYSA-N 291.738 2.489 30 40 CEEB C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccc(=O)[nH]c1 55891276 NMUXARSLWQTUII-UHFFFAOYSA-N 298.342 2.212 30 40 CEEB C=CCNC(=O)Nc1ccc(Cn2cccn2)cc1 49301090 CWXWGBBEDINUJF-UHFFFAOYSA-N 256.309 2.239 30 40 CEEB Cc1ccc2c(c1)/C(=N/OS(C)(=O)=O)CCS2 5815111 MZRJENKSEJZUNG-ZRDIBKRKSA-N 271.363 2.171 30 40 CEEB Cc1cnn(C[C@@H]2CCCN2c2ncccc2C#N)c1 70007917 JOKYVCSNUXGEFL-AWEZNQCLSA-N 267.336 2.127 30 40 CEEB CC[C@@H](C#N)NC(=O)c1cccc(CN2CCCC2)c1 69568075 TZLXWBQYQWLGNN-HNNXBMFYSA-N 271.364 2.314 30 40 CEEB Cc1cc(Cn2cc(C#N)c(=O)c3ccccc32)on1 71799417 IBHLWENUWVVZKJ-UHFFFAOYSA-N 265.272 2.218 30 40 CEEB COc1cccc(CN(C)C(=O)C2(C#N)CCC2)c1 72290075 HNVIZGCIBLSXFB-UHFFFAOYSA-N 258.321 2.347 30 40 CEEB C=C(C)COCCNC(=O)N1CCSCC[C@@H]1C 189589829 PPVYKHKZQLSCHY-LBPRGKRZSA-N 272.414 2.116 30 40 CEEB C[C@H]1[C@@H]2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@]2(C4)OS1(=O)=O 217350681 XRDLIOJNINEUQK-QPHKQPEJSA-N 256.367 2.320 30 40 CEEB Cc1ccc(-c2ccc(C(=O)NO)o2)cc1[N+](=O)[O-] 226290566 BRPDBLVJRPWBTR-UHFFFAOYSA-N 262.221 2.282 30 40 CEEB N#Cc1ncn(-c2ccc(Br)cc2)c1N 257198089 SHESEVSVJJGTRL-UHFFFAOYSA-N 263.098 2.089 30 40 CEEB O=C1Nc2ccccc2/C1=N/N=C/c1cccc([N+](=O)[O-])c1 3071748 SWVIYMBRYKGIIQ-CXUHLZMHSA-N 294.270 2.370 30 40 CEEB Cc1cc(=O)c(C(=O)/C=C/c2ccccc2)c(O)[nH]1 17021213 ZQHINLPUAOUSLI-BQYQJAHWSA-N 255.273 2.285 30 40 CEEB C#CCCN1CC[C@@]2(O)c3cc(O)ccc3C[C@H]1C2(C)C 100367721 YEFFVIUQXXNVGG-FUHWJXTLSA-N 285.387 2.260 30 40 CEEB in-man CN(C)c1cc[n+](/C=C/C(=O)c2ccccc2)cc1 4280679 JIOJOSUFMDGZIW-JLHYYAGUSA-N 253.325 2.394 30 40 CEEB C[C@H](N(C)CC(=O)N[C@@](C)(C#N)C1CC1)C(C)(C)C 27134684 UQVINFGPICAHAN-NHYWBVRUSA-N 265.401 2.161 30 40 CEEB CCCCCCCC[C@@H](C(=O)O)[C@H](O)CC(=O)O 38143772 ROYIOVVKJBERGN-GHMZBOCLSA-N 260.330 2.273 30 40 CEEB biogenic,in-vitro COc1ccc(N/N=C2/C(=O)N(C)c3ccccc32)cc1 100327137 JHHZNAUGYBXEBO-OBGWFSINSA-N 281.315 2.488 30 40 CEEB N#Cc1ccccc1OCc1cc(=O)n2ccccc2n1 18035144 FODKTKGWKMCJBG-UHFFFAOYSA-N 277.283 2.145 30 40 CEEB Cc1nnc(C)n1/N=C/c1ccc(OC(F)F)cc1 2791111 POOPAWBXMHHLEJ-VIZOYTHASA-N 266.251 2.379 30 40 CEEB CC1(C)OC12[C@@H]1c3ccccc3[C@H]2[C@@H]2[C@H]1[C@@H]1O[C@@H]1[C@@H]1O[C@H]21 104292058 VLRCZRAALFOXEO-RXYLPPONSA-N 282.339 2.209 30 40 CEEB C[C@@H]1C[C@@H]2O[C@H]2C[C@@H]1COC[C@@H]1CC[C@H]2O[C@@H]2C1 100250468 WQMIMIXFXIXJCD-YLYOMACISA-N 252.354 2.384 30 40 CEEB C[C@H]1[C@H]2CC3C[C@H]4C[C@@H](C3)CC2(C4)OS1(=O)=O 34118445 XRDLIOJNINEUQK-DTNRBPELSA-N 256.367 2.320 30 40 CEEB COc1ccc2c(c1)C(=O)/C(=C\c1csnn1)CO2 48355549 DMPQDKUQTGKVKI-YWEYNIOJSA-N 274.301 2.205 30 40 CEEB C[C@H](C#N)Sc1nnc(Cc2cccs2)n1C 5579782 KPRYSFDWBGBTPZ-MRVPVSSYSA-N 264.379 2.472 30 40 CEEB CCN(CC#N)C(=O)c1cc2ccc(OC)cc2[nH]1 68240862 NMCZGTBGTQEVFO-UHFFFAOYSA-N 257.293 2.162 30 40 CEEB C=CCCCN(C)C(=O)N[C@@H](C)Cn1nc(C)cc1C 96413295 MGJZUFJBXMRQOK-ZDUSSCGKSA-N 278.400 2.496 30 40 CEEB CCOC(=O)Nc1ccc(NCc2ccnn2C)cc1C#N 97235458 OAJRRRXFHSFONK-UHFFFAOYSA-N 299.334 2.472 30 40 CEEB C#CCNC(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1 73500765 VURYDZDQXOQHOD-GFCCVEGCSA-N 280.331 2.137 30 40 CEEB CC1CCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)CC1 225866612 SSYGKFIVXDGMBO-CQSZACIVSA-N 288.395 2.357 30 40 CEEB N#Cc1ccc2ccn(S(=O)(=O)c3ccccc3)c2n1 95919955 FJXJFIFKDADEBO-UHFFFAOYSA-N 283.312 2.145 30 40 CEEB N#Cc1cc(F)ccc1NCCC(=O)NCc1ccccn1 97096759 NWQUXWUDRFXNJR-UHFFFAOYSA-N 298.321 2.211 30 40 CEEB Cc1csc([C@@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 97199570 CEFWRIVKFBPBRO-STQMWFEESA-N 290.392 2.268 30 40 CEEB CC(C)=NN(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 575420020 DHHXIKUDJAFSCM-CQSZACIVSA-N 298.383 2.211 30 40 CEEB N#Cc1ccc(NC(=O)NCc2nc(C3CC3)no2)cc1 47333877 FRDLDROKCZAYGF-UHFFFAOYSA-N 283.291 2.140 30 40 CEEB CSc1ccc([C@@H](CNC(C)=O)C(C#N)C#N)cc1 5431365 ZRESBZXLGMLBQW-CQSZACIVSA-N 273.361 2.292 30 40 CEEB COc1cc(O)c(/C=N\N=C\c2ccco2)c(OC)c1 16919167 LSDZUDPKGNMYJX-MICXRRPDSA-N 274.276 2.455 30 40 CEEB NC(=S)N/N=C\C1=C(Cl)c2ccccc2C1 5496249 OCRRMOLLRLXMRI-NSIKDUERSA-N 251.742 2.012 30 40 CEEB N#Cc1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1 3298794 OPGQJHMTQGLPEE-UHFFFAOYSA-N 283.331 2.313 30 40 CEEB N/C(=N\O)c1ccccc1N1CCc2ccccc21 20075977 FIDRXEYXYSDRKQ-UHFFFAOYSA-N 253.305 2.475 30 40 CEEB Cc1nnc(N[C@H](C)[C@H](C)n2cccn2)c(C#N)c1C 75606621 GFVNNWCUPJKAQJ-NEPJUHHUSA-N 270.340 2.223 30 40 CEEB COc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1 4142263 OMSOQKOICUVLSK-UHFFFAOYSA-N 299.355 2.286 30 40 CEEB O=C(O/N=C/c1ccncc1)c1ccc2c(c1)OCCO2 534705 MOJABKRESJAVDU-LICLKQGHSA-N 284.271 2.044 30 40 CEEB CCOC(=O)[C@@H](C(C)=O)C(=O)/C=C\c1ccccc1 104151649 OABDLSWGEMVREJ-CMUBDUJZSA-N 260.289 2.037 30 40 CEEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc([N+](=O)[O-])c1O 59109317 DMARCXZMJKGJRT-RUDMXATFSA-N 292.247 2.015 30 40 CEEB C[C@@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1cccc(C#N)c1 76057897 ZOFDVPJOQOXVQG-CXAGYDPISA-N 297.402 2.295 30 40 CEEB N#Cc1ccc(N2CCCN(c3cccnn3)CC2)cc1 105789941 DQABIFUGCPPRPG-UHFFFAOYSA-N 279.347 2.065 30 40 CEEB N#CCC[C@H](C#N)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 76082993 KTTBLQJJAQLKQK-LLVKDONJSA-N 296.290 2.297 30 40 CEEB CC(=O)NCCNc1nc2c(C)cc(C)cc2cc1C#N 20150325 HYXFSBDXIRWODM-UHFFFAOYSA-N 282.347 2.271 30 40 CEEB C=CCNS(=O)(=O)c1c(Cl)cccc1Cl 9459961 ZVAOMGGGRKLNMI-UHFFFAOYSA-N 266.149 2.458 30 40 CEEB COc1ccccc1C[C@H](C)CC(=O)n1ncc(C#N)c1N 78657332 QEFBNJJJSWUWGF-NSHDSACASA-N 298.346 2.255 30 40 CEEB Cc1cnn(C[C@H](C)NCc2ccc(C#N)cc2)c1 69443036 HJRSQBJIPZQSJS-ZDUSSCGKSA-N 254.337 2.242 30 40 CEEB CCC[C@@H](C#N)NS(=O)(=O)c1ccc(Cl)s1 40363910 NXLLFHNNTNDNFD-ZETCQYMHSA-N 278.786 2.372 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1O)c1c(O)n[nH]c1N2 18195468 XXQNZEFESFKNEU-LBPRGKRZSA-N 297.314 2.385 30 40 CEEB C#CCO/C(O)=N/c1nc2ccc([N+](=O)[O-])cc2s1 1573768 ULGZXYPAPCZQEG-UHFFFAOYSA-N 277.261 2.400 30 40 CEEB C=CCNC(=S)N(C)CCc1ccc(OC)c(OC)c1 7528646 YAUILOUJVSLMBX-UHFFFAOYSA-N 294.420 2.239 30 40 CEEB C=CCNS(=O)(=O)c1c(C)cc(Cl)nc1Cl 2054183 JYZITLMNWMQFAV-UHFFFAOYSA-N 281.164 2.161 30 40 CEEB CC(C)[C@H](/N=C(\O)c1c(F)cccc1F)C(=O)O 82068013 RNOQHFYNGRGYKE-JTQLQIEISA-N 257.236 2.379 30 40 CEEB in-vitro C=CCN(Cc1cccc(C#N)c1)C(=O)NC[C@@H]1CCCO1 63399020 UTWVZNQXIRSSNY-INIZCTEOSA-N 299.374 2.435 30 40 CEEB C[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccncc1 6125310 KMPVMTJLUQOJNC-GFCCVEGCSA-N 281.315 2.209 30 40 CEEB N#Cc1ccccc1O[C@H]1CCN(CC(F)(F)F)C1=O 69777794 TYMYNBOGMDUCGZ-NSHDSACASA-N 284.237 2.100 30 40 CEEB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC#N)C1=O 5305840 HLNNPRMMQPQHPP-HNNXBMFYSA-N 289.310 2.287 30 40 CEEB N#Cc1cc(SC[C@H](O)CO)nc2ccc(Cl)cc12 92665862 SYFHAMNBLNXQGQ-SNVBAGLBSA-N 294.763 2.205 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NC1CCC(O)CC1 8149141 CWHIWFUXVIXOPH-UHFFFAOYSA-N 261.281 2.182 30 40 CEEB Cc1nc(CCn2ccc(C)c(C#N)c2=O)cs1 97148276 IIHPSCTVFVIRCQ-UHFFFAOYSA-N 259.334 2.036 30 40 CEEB Cc1ncc(CN2CCN(c3cc(C#N)ccn3)CC2)s1 71824697 NCWBSRYNEPDEOB-UHFFFAOYSA-N 299.403 2.040 30 40 CEEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1nnc2n1CCC2 95465987 WQYRHXGCCZODCM-SECBINFHSA-N 298.306 2.177 30 40 CEEB CCOCc1ccccc1C/N=C(/N)N[C@@H](C)CC 75126516 ZOFKYXPNTNAJAP-LBPRGKRZSA-N 263.385 2.426 30 40 CEEB N#CCC[C@@H](C#N)CN1C(=O)CC2(CCCCC2)C1=O 24101984 PGVRMKBSDWKOQH-LBPRGKRZSA-N 273.336 2.139 30 40 CEEB CCCCCc1c(N)cc(C#N)n1CC(=O)N1CCCC1 225857807 GHTJDKRXEHDOAG-UHFFFAOYSA-N 288.395 2.297 30 40 CEEB CC(C)[C@@H]1CN(S(=O)(=O)CCCCC#N)CCS1 96428749 KKOWYAANWJWJCG-LBPRGKRZSA-N 290.454 2.083 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccs1 169332552 OECXUCUSQUVKMW-MJWDZBRRSA-N 298.367 2.135 30 40 CEEB Cc1nn(C)c(C)c1C(=O)OCc1ccc(C#N)cc1F 12347594 HIZVBKQYDIXRMQ-UHFFFAOYSA-N 287.294 2.405 30 40 CEEB C=CCOC1CC2(CCN(C(=O)c3csnn3)CC2)C1 1565554817 GEPCHDUFGGAOAF-UHFFFAOYSA-N 293.392 2.126 30 40 CEEB COc1ncnc2c1NC1=C(CCC/C1=N/O)S2 13764203 ZXQPOTVCMHLPEM-UUASQNMZSA-N 264.310 2.229 30 40 CEEB N#CCC(=O)Nc1cc(Cl)ccc1N1CCOCC1 3290318 SBRGXSACOZASHY-UHFFFAOYSA-N 279.727 2.029 30 40 CEEB C[C@@H]1CCCCN1C[C@H](O)COc1ccc(CC#N)cc1 58049300 FCJPDUPEEJMVJP-ZBFHGGJFSA-N 288.391 2.367 30 40 CEEB C=C(C)CN(CC)C(=O)CCCNc1ncccn1 58190147 SGDPYXVCABSYFE-UHFFFAOYSA-N 262.357 2.093 30 40 CEEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)[C@H](C)CO1 58172248 SDDHYIRPLDZCSS-OLZOCXBDSA-N 269.348 2.420 30 40 CEEB C=C(Cl)CN1CCN(c2ccc(O)cc2)CC1 44871567 SNRNQJDCGOESAX-UHFFFAOYSA-N 252.745 2.267 30 40 CEEB N#Cc1cccnc1NCc1ccc(CO)c(F)c1 58357866 FTLTYLYVEBUNHS-UHFFFAOYSA-N 257.268 2.197 30 40 CEEB COc1ccc(CC(=O)O/N=C(\N)c2ccc(C)cc2)cc1 18115776 KFLJERFYOPSECP-UHFFFAOYSA-N 298.342 2.410 30 40 CEEB CCN(CC#N)C(=O)CCC(=O)c1cccs1 69900146 HAGDNDGQQCEFQY-UHFFFAOYSA-N 250.323 2.083 30 40 CEEB N#CC1(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CC1 84340845 BURRAZKSMMIRLP-UHFFFAOYSA-N 278.258 2.100 30 40 CEEB C=CC/N=C(\NCCc1ccn(C(C)C)n1)NCC(C)C 95405838 LPFXJHHYAJVAJV-UHFFFAOYSA-N 291.443 2.384 30 40 CEEB N#Cc1ccc([C@@H]2NC3(CCCC3)C(=O)N2CC2CC2)o1 95408350 FCAPFHNBNLCIGJ-CQSZACIVSA-N 285.347 2.304 30 40 CEEB CC[C@H](CO)Nc1nc(C)c2c(c1C#N)CCCC2 20590344 TYSUYAOPHTZSMG-LLVKDONJSA-N 259.353 2.323 30 40 CEEB Nc1ccc2c(n1)NCC/C2=N/Nc1ccc(F)cc1 35977088 ZQQJZMGOQYAXPT-NDENLUEZSA-N 271.299 2.435 30 40 CEEB CCOc1cc(C#N)c(Br)c(C#N)c1O 218295561 GNAVKACAVVUKLR-UHFFFAOYSA-N 267.082 2.297 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)CCc1ccc(Cl)c(Cl)c1 78979062 LKNFWXJKJYTDOC-SECBINFHSA-N 299.157 2.381 30 40 CEEB C[C@H]1C[C@H](CC/N=C(\N)N2CCCCCC2)CCO1 195559392 CKOMUQSZIGCKFK-UONOGXRCSA-N 267.417 2.382 30 40 CEEB N#Cc1ccc(N2CCc3ccc([N+](=O)[O-])cc3C2)nc1 88763409 XDEZQQKWQGUDGK-UHFFFAOYSA-N 280.287 2.424 30 40 CEEB N#Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1 111494 PBEMMEFUEONHDJ-UHFFFAOYSA-N 278.720 2.439 30 40 CEEB CCCC/N=C1/S[C@@H](CC(=O)O)C(=O)N1CCCC 5950987 ISWVNHCYOWWPRS-NJERVBSYSA-N 286.397 2.361 30 40 CEEB COc1ccc(-n2nnnc2SCCCC#N)cc1 5029066 LEEXHJUFGRYNMA-UHFFFAOYSA-N 275.337 2.067 30 40 CEEB C/C(NC(=O)c1ccccn1)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C 100746265 QJFDSRNMUUFUIQ-WGQGCQLISA-N 270.332 2.330 30 40 CEEB biogenic Cc1cc(SCC(=O)N(C)CCC#N)nc(C(C)C)n1 9388858 OCAJHENCDJOAPC-UHFFFAOYSA-N 292.408 2.373 30 40 CEEB C=CCc1ccc(OCC(=O)Nc2cc[nH]n2)c(OC)c1 58017138 LSPHDZBIMFRHJQ-UHFFFAOYSA-N 287.319 2.164 30 40 CEEB Cc1ccc(S(=O)(=O)N(CCC#N)C(C)C)cc1 2318443 XQTQHGXUZDNIBO-UHFFFAOYSA-N 266.366 2.308 30 40 CEEB COCC/C(N)=N/OCc1cc(F)cc2cccnc12 63508848 QKFCUKDWRKSSPC-UHFFFAOYSA-N 277.299 2.199 30 40 CEEB N#Cc1cc(N2CC(CO)C2)nc2ccc(Cl)cc12 96011425 QJNFIEYGXVOSLE-UHFFFAOYSA-N 273.723 2.188 30 40 CEEB CC(C)c1nc(NCCO)c(C#N)c2c1CCCC2 19809057 RSCDFKMVAOTJTD-UHFFFAOYSA-N 259.353 2.360 30 40 CEEB Cc1ccc([C@H]2CCCN2S(=O)(=O)CCCC#N)o1 72286626 PTBOBDVSIQABJO-GFCCVEGCSA-N 282.365 2.359 30 40 CEEB C=CCNC(=O)N(C[C@@H]1CCCO1)C1CCCC1 79019762 CTBJLXWARZBDOH-ZDUSSCGKSA-N 252.358 2.306 30 40 CEEB N#Cc1nccnc1NCCc1nc2c(s1)CCCC2 95980015 UOWSQHIGHBBLDA-UHFFFAOYSA-N 285.376 2.338 30 40 CEEB C=CC[C@@H](C)NC(=O)NCC1CCC2(CC1)OCCO2 192282630 PDNYNSJRXNTRRJ-GFCCVEGCSA-N 282.384 2.184 30 40 CEEB CSc1nc(N)c(C#N)c(Cc2ccccc2F)n1 223673782 ZQBRYIPGGQELIU-UHFFFAOYSA-N 274.324 2.382 30 40 CEEB CC/N=C(/NCC)NCc1cccc(Cn2ccnc2)c1 195529777 UQTCFUYGRHQMPL-UHFFFAOYSA-N 285.395 2.006 30 40 CEEB N#Cc1ccc([C@H](O)c2ccc(F)cc2)c(CO)c1 12429078 JOWBVIAXILQDHG-OAHLLOKOSA-N 257.264 2.271 30 40 CEEB CCN1C(=O)CS/C1=N/c1ccc(C(=O)OC)cc1 100297738 LIWFTXNJAMKKMR-BUHFOSPRSA-N 278.333 2.056 30 40 CEEB COC[C@@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1 40526853 PTKBZXWPVBAMBO-MRVPVSSYSA-N 267.716 2.368 30 40 CEEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N(CC#N)CC#N)C2 1448529 OHUFDLTVGSYETC-WFASDCNBSA-N 257.337 2.245 30 40 CEEB C=C(C)COC(=O)[C@H]1C[C@@H]2O[C@H]2C[C@@H]1C(=O)OCC(=C)C 102856688 NSGOWXXXQXSFTF-XUXIUFHCSA-N 294.347 2.019 30 40 CEEB C=C(C)CN(CC)CN1C(=O)NC2(CCCCC2)C1=O 24765474 LXLSPWYXDDZHDI-UHFFFAOYSA-N 279.384 2.097 30 40 CEEB CCCOC[C@@H]1C[C@@H](CC#CCN2CCCCC2)C(=O)O1 1901261 FOAPWBONMVQNEN-CVEARBPZSA-N 293.407 2.224 30 40 CEEB biogenic C[C@H](Sc1nccn1C)C(=O)NC1(C#N)CCCCC1 6370037 IZENQAZQGVUOSX-NSHDSACASA-N 292.408 2.243 30 40 CEEB CCCCCCCCCCOC(=O)C[C@@H]1NCCNC1=O 97940419 BWTLUCLWSUFUIC-AWEZNQCLSA-N 298.427 2.148 30 40 CEEB in-vitro COc1ccccc1/C=N/Nc1nc2ccccc2c(=O)[nH]1 39370584 UKJGCNWMQQTRAY-LICLKQGHSA-N 294.314 2.378 30 40 CEEB Cn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36287800 SOTMZRVWYQKXIA-MDWZMJQESA-N 289.251 2.288 30 40 CEEB CC(C)N(CC#CCN1C(=O)c2ccccc2C1=O)C(C)C 75172915 TZNHLNVXLOILOJ-UHFFFAOYSA-N 298.386 2.405 30 40 CEEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccccn1 223733921 QAOXYUNJIMJFCZ-UHFFFAOYSA-N 266.304 2.412 30 40 CEEB N#Cc1nc(-c2cccs2)oc1N1CCC[C@H](O)C1 96346112 UYXUHJDUXAVCJN-VIFPVBQESA-N 275.333 2.236 30 40 CEEB N#Cc1ccc(N=c2[nH]c([C@H]3CCCNC3)cs2)cn1 585291732 BRERIDHRFJVQBC-JTQLQIEISA-N 285.376 2.042 30 40 CEEB COCCC/C(O)=N/S(=O)(=O)c1ccc(C)s1 48518258 KFWJWSJKUSMBNX-UHFFFAOYSA-N 277.367 2.128 30 40 CEEB C#CC(CC)(CC)NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102361431 YBUUGWVKKIRGCR-CYDGBPFRSA-N 277.364 2.042 30 40 CEEB CN(C)Cc1c(O)ccc2c1O/C(=C\c1ccncc1)C2=O 20533294 PAVNGAROEGSEHG-DHDCSXOGSA-N 296.326 2.465 30 40 CEEB N#CC1(c2ccccc2)CCN(CC(=O)N2CCCC2)CC1 1848473513 SXIOBRKKGNHNQV-UHFFFAOYSA-N 297.402 2.166 30 40 CEEB COc1ccccc1C[C@H]1/C(=N/O)C2CCN1CC2 448379 ZJKDSJQSAHGPTC-ZGTROFRASA-N 260.337 2.162 30 40 CEEB CC[C@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 30142977 GDNJZZSGLNLXKV-AWEZNQCLSA-N 277.412 2.451 30 40 CEEB C=CCNC(=S)N1CCN(Cc2cccc(F)c2)CC1 20028502 GBKQYYHKSAGESX-UHFFFAOYSA-N 293.411 2.004 30 40 CEEB N#Cc1ccc(C(=O)c2ccc(F)cc2)c(CO)c1 8782783 GDOCLIOVHKLEOU-UHFFFAOYSA-N 255.248 2.421 30 40 CEEB C[C@H](CC#N)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1 47265961 IOBMJARBYSJBPB-OAHLLOKOSA-N 299.418 2.411 30 40 CEEB COC(=O)c1cccc(C#Cc2cccc(N)c2)c1 12505619 QMYBRFSACGHKPH-UHFFFAOYSA-N 251.285 2.455 30 40 CEEB CN(C)c1cc(CNC(=O)Nc2ccc(C#N)cc2)ccn1 36397978 LZPJQSLASHIWBX-UHFFFAOYSA-N 295.346 2.341 30 40 CEEB C[C@H](C#N)NC(=O)c1nc(-c2ccccc2)cs1 91965414 ONOSQIFNERUXHX-SECBINFHSA-N 257.318 2.452 30 40 CEEB C=CCNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 67125944 JUJWJTRRVSGKOC-NSHDSACASA-N 268.357 2.078 30 40 CEEB Cc1ccc(NC(=O)CN(CCC#N)CCC#N)c(C)c1 72947405 SMPHKVPWMDSZES-UHFFFAOYSA-N 284.363 2.371 30 40 CEEB N#Cc1ccc(NCCNc2cccc(F)c2C#N)nc1 42098436 FWYBSKJVWQBYFV-UHFFFAOYSA-N 281.294 2.488 30 40 CEEB COCc1ccc(B2OC(C)(C)C(C)(C)O2)s1 306900120 KWVQECBJPCKCOK-UHFFFAOYSA-N 254.160 2.194 30 40 CEEB COc1cc(C#N)ccc1O[C@@H](C)c1nc(C)no1 32905984 PFTNZRBNUPAQKA-QMMMGPOBSA-N 259.265 2.398 30 40 CEEB N#Cc1csc(CN2CCC[C@H]2Cn2ccnc2)c1 188407809 HZXMHPFWHJDTOG-ZDUSSCGKSA-N 272.377 2.481 30 40 CEEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)C1 225865896 MPKYRRFVBNDYRD-OCCSQVGLSA-N 288.395 2.357 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccsc1 96041512 RHXZJKUQVZMVLV-BFHYXJOUSA-N 293.388 2.323 30 40 CEEB COc1ccccc1CCCn1cnc(C#N)c1C#N 97146291 OBOZBQNEYIRXEH-UHFFFAOYSA-N 266.304 2.268 30 40 CEEB CCOc1ccc2ccccc2c1/C=N/NC(N)=S 5236906 NKNUIXJDGJJGFM-CXUHLZMHSA-N 273.361 2.406 30 40 CEEB N#CCN1C(=O)COc2ccc(-c3cscn3)cc21 31869910 CDVRPAYIKATMMC-UHFFFAOYSA-N 271.301 2.059 30 40 CEEB CN(C(=O)[C@H](C#N)C(=O)c1ccoc1)C1CCCCC1 101093447 GFHSBUJQTUZVDR-CYBMUJFWSA-N 274.320 2.393 30 40 CEEB Cc1nnc(N[C@@H](C)[C@@H](C)n2cccn2)c(C#N)c1C 75606601 GFVNNWCUPJKAQJ-NWDGAFQWSA-N 270.340 2.223 30 40 CEEB CCCOc1ccc(/C=N/Nc2ccc3nncn3n2)cc1 2685638 ZFWXLQFOPIICAL-MHWRWJLKSA-N 296.334 2.359 30 40 CEEB Cc1cc(C)n(/N=C/c2ccc(C#N)cc2)c(=O)c1 357541 VIFVZFPKMQRVMD-LICLKQGHSA-N 251.289 2.219 30 40 CEEB C#Cc1cccc(NC(=O)/C=C/c2ccnn2C)c1 32796293 DGWACQWTVWDEFB-BQYQJAHWSA-N 251.289 2.053 30 40 CEEB Cc1cc(C)cc(C(=O)[C@H](C#N)C(=O)N2CCCC2)c1 103259635 IFLHLUCHWBHMHL-AWEZNQCLSA-N 270.332 2.248 30 40 CEEB CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OC 103586158 DCANQRHAQSPUGB-YRNVUSSQSA-N 261.277 2.410 30 40 CEEB C[C@H](C1CC1)N(C)C(=O)COc1ccc(C#N)cc1 35207574 SUMKQMKDYPORLO-LLVKDONJSA-N 258.321 2.194 30 40 CEEB Cn1cc(CN2CCOC[C@@H]2C#N)c(C2CCCCC2)n1 97108458 VSZLMULDVDWBQO-HNNXBMFYSA-N 288.395 2.192 30 40 CEEB C=C(C)CN1CCN(Cc2ccc(C#N)cc2)CC1 39990611 KXWDMSWWGCYRRV-UHFFFAOYSA-N 255.365 2.252 30 40 CEEB C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1 4836781 OVGITVAQYFKGHS-NTCAYCPXSA-N 296.326 2.353 30 40 CEEB Cc1csc([C@H](C#N)C(=O)c2ccnc(N(C)C)c2)n1 122663536 OCIPJKSMUSNGQS-LLVKDONJSA-N 286.360 2.403 30 40 CEEB N#CC1(C(=O)N[C@H]2CCCOc3ccccc32)CC1 521396272 GALJHPFDOSREPE-LBPRGKRZSA-N 256.305 2.320 30 40 CEEB COc1cccc(N2CCN(c3cccnc3C#N)CC2)c1 336853199 FJEIGNQPWHHYRD-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB C=CCNC(=O)c1ccc2c(c1)C(C)(C)CC(=O)N2 222283092 HSKKYSMLHORUIE-UHFFFAOYSA-N 258.321 2.222 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(O)c1F 209749624 ZJIDTVPQHXCQMT-UHFFFAOYSA-N 252.094 2.139 30 40 CEEB COc1ccc(CC[n+]2cccc(C#N)c2)cc1OC 1719783 ZEKUYJUCUUMCMW-UHFFFAOYSA-N 269.324 2.106 30 40 CEEB C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C 4962895 IOGFBFUSBVLQMS-PSOPSSQASA-N 262.305 2.290 30 40 CEEB biogenic,in-vitro O=C1C=C2N[C@H]3CCCC[C@@H]3N=C2c2ccccc21 104346564 WXTYARJDSLUQQW-STQMWFEESA-N 252.317 2.470 30 40 CEEB C[C@H]1CN([C@H]2/C(=N\O)Cc3ccccc32)C[C@H](C)O1 104860858 PTLJUPIMAYRXCX-QDYMRAMHSA-N 260.337 2.223 30 40 CEEB C[C@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccco1 102934695 SQKRNLOXJMBZRP-ZTYOMDHBSA-N 296.286 2.254 30 40 CEEB C[C@@H](O)CC(C)(C)CNC(=O)Nc1cccc(C#N)c1 76068735 OTVJZCORDJCPAR-LLVKDONJSA-N 275.352 2.477 30 40 CEEB C[C@@](N)(CNc1ncc(C#N)cc1Cl)C1CC1 71908233 OAWJTEVTWWNLAM-GFCCVEGCSA-N 250.733 2.146 30 40 CEEB Cc1cnn(C[C@H](C)NCc2ccccc2C#N)c1 72253171 KSEGDIDSEKVQPR-ZDUSSCGKSA-N 254.337 2.242 30 40 CEEB Sc1nncn1/N=C/c1cc(Br)cs1 7012635 TYEQHHITESFVRS-WTDSWWLTSA-N 289.183 2.273 30 40 CEEB CC[C@@H](C#N)N1CCC(NC(=O)c2ccsc2)CC1 97166032 FTCIJLPEATYONA-ZDUSSCGKSA-N 277.393 2.244 30 40 CEEB N#CCC(=O)Nc1cccc(Br)c1F 72333518 MWLFJYVYPDJQJS-UHFFFAOYSA-N 257.062 2.440 30 40 CEEB Cc1nn(-c2ccccc2)cc1CN=C(N(C)C)N(C)C 180278571 OQRFZEJEFIVAJM-UHFFFAOYSA-N 285.395 2.160 30 40 CEEB N#Cc1cccnc1NCc1ccc(Cn2cncn2)cc1 32888259 ZCWXPMMEYPMMOW-UHFFFAOYSA-N 290.330 2.205 30 40 CEEB COc1ccc(/C=N/O)cc1OCc1cccnc1 216843882 ZUNUCRULYJHNOP-CXUHLZMHSA-N 258.277 2.477 30 40 CEEB COC(=O)c1cc(-c2ccc(F)cc2)nc2c(C#N)cnn12 36615731 FLNNFKZFOJBRKS-UHFFFAOYSA-N 296.261 2.194 30 40 CEEB C=CCCN(C)[C@@H](C(N)=O)c1cccc(Br)c1 93332056 BZKCNEQIYUPQMK-GFCCVEGCSA-N 297.196 2.483 30 40 CEEB C#CCN(CC=C1CC1)S(=O)(=O)c1ccc(C)cc1 146242491 XSKVZXFWRAXCOV-UHFFFAOYSA-N 275.373 2.339 30 40 CEEB CC[C@H](/C(=N/O)c1cccc(F)c1)S(=O)(=O)CC 96524614 MFNFDOPUEHZGCX-UWYSJPFYSA-N 273.329 2.217 30 40 CEEB COc1cc2c(cc1OC)C(=O)/C(=C\c1cnn(C)c1)C2 95475560 HKHIFHOHEDUHKB-QCDXTXTGSA-N 284.315 2.260 30 40 CEEB CN(Cc1nc2c(s1)CCCC2)c1nccnc1C#N 96447496 NNQMOYFVWGMJFL-UHFFFAOYSA-N 285.376 2.320 30 40 CEEB C#CCCCC(=O)N1CCSC[C@@H]1C(=O)OC(C)(C)C 390835441 NUUJDJBPEULDHU-GFCCVEGCSA-N 297.420 2.076 30 40 CEEB CCN(CC)CC(=O)Nc1ccc(C#N)c(Cl)c1 46444106 YDKUIODTCVJELQ-UHFFFAOYSA-N 265.744 2.492 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N[C@@H](C1CCCC1)C(F)(F)F 96010002 BLBRBVNXMHOGLQ-ZJUUUORDSA-N 298.330 2.329 30 40 CEEB CC(C)c1nccn1CC1CN(c2ccnc(C#N)c2)C1 2087122363 DYRLPKBDHBGXOG-UHFFFAOYSA-N 281.363 2.410 30 40 CEEB Cc1cc([C@H]2NC(=O)c3ccccc3N2)c(C)n1CC#N 30539194 HIMCLUYHJQZMSA-OAHLLOKOSA-N 280.331 2.483 30 40 CEEB CN(C)[C@H](CNC(=O)Nc1cccc(C#N)c1)C1CC1 40555015 COHCIYUNWZLFSR-CQSZACIVSA-N 272.352 2.020 30 40 CEEB C[C@@H](Oc1ccc(OCc2ccc(C#N)cc2)cc1)C(N)=O 78904296 RASDGKOIYTYQRR-GFCCVEGCSA-N 296.326 2.390 30 40 CEEB C=C(C)CN1CCC(NC(=O)c2c(C)noc2C)CC1 106038861 KRSHGMGNJMDINI-UHFFFAOYSA-N 277.368 2.062 30 40 CEEB C=CCNC(=O)C(=O)NCCCCCCCCC 105677372 ORQKOILWDZMNBK-UHFFFAOYSA-N 254.374 2.155 30 40 CEEB CC(C)C/C(N)=N/OCC(=O)N1CCCc2ccccc21 58412132 VEOCGOHPFHFCSX-UHFFFAOYSA-N 289.379 2.301 30 40 CEEB CC[C@@H](C#N)NC(=O)CCCOc1cccc(F)c1 71185004 MBZMUBRORXOCGA-LBPRGKRZSA-N 264.300 2.403 30 40 CEEB N#CCC[C@@H](C#N)Cn1nnc(-c2ccc(Cl)cc2)n1 14020940 XFINFNRUGXOCJE-JTQLQIEISA-N 286.726 2.437 30 40 CEEB N#Cc1ncn(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1 14142968 CTMFGDFNENLZHM-UHFFFAOYSA-N 296.117 2.095 30 40 CEEB N#Cc1ncn(Cc2csc(-c3ccsc3)n2)n1 14144323 BKPKFDLTMACONL-UHFFFAOYSA-N 273.346 2.383 30 40 CEEB CCCn1c(SCc2ccccc2C#N)n[nH]c1=O 7483699 ILVYCFUOAAENIX-UHFFFAOYSA-N 274.349 2.145 30 40 CEEB C=CCNC(=O)c1[nH]c(C)c(C(=O)OC(C)C)c1C 8271374 DAJRKOIDWDJDCV-UHFFFAOYSA-N 264.325 2.113 30 40 CEEB Cc1c([C@@H]2NC(=O)c3ccccc3N2)cc(C#N)n1C 8394981 BDZDHWDSJUSTSJ-AWEZNQCLSA-N 266.304 2.059 30 40 CEEB C=CCNC(=O)c1ccc(N(C)Cc2ccncc2)nc1 96429126 OMJAVXKWJQMOSW-UHFFFAOYSA-N 282.347 2.029 30 40 CEEB N#CCCN(C(=O)Nc1cnn(CC(F)F)c1)C1CC1 78964747 WUPVIDGFXYSLNE-UHFFFAOYSA-N 283.282 2.058 30 40 CEEB CCN(CC)/C(N)=N/C[C@@H]1COC2(CCCCCC2)O1 97231457 WAEDAMVCRNCMJR-CYBMUJFWSA-N 283.416 2.109 30 40 CEEB C=CCn1ccnc(Nc2cc(C)ccc2OC)c1=O 1565522655 MMJSEBVEBSDDPP-UHFFFAOYSA-N 271.320 2.490 30 40 CEEB C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)C3(F)CCC3)[C@@H]2C1 1565555002 NIYPWBBPCACUQN-MJBXVCDLSA-N 297.370 2.087 30 40 CEEB C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCC=C 1600085 JJSLFARHVQTZQN-RYUDHWBXSA-N 250.294 2.027 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2sccc2C)C(=O)O1 102500596 NQMXWAOKSRLKGA-ITDFMYJTSA-N 276.313 2.285 30 40 CEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN=C1c1ccccc1 104860800 UNDLIDLRRPVYOG-ZWXRMXNUSA-N 269.348 2.378 30 40 CEEB COC[C@@H](O)CN(C)c1ccc(C#N)cc1C(F)(F)F 83858976 XNOQRJDERHOIMQ-JTQLQIEISA-N 288.269 2.021 30 40 CEEB CCCCC(=O)NCCNc1cccc(F)c1C#N 47341163 NGPZSNJYCQSVSC-UHFFFAOYSA-N 263.316 2.416 30 40 CEEB C[C@@H](N(C)CC(=O)N[C@](C)(C#N)C1CC1)C(C)(C)C 105662496 UQVINFGPICAHAN-IAQYHMDHSA-N 265.401 2.161 30 40 CEEB CC(C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 58482551 PQTFYRDCILTAGW-OAHLLOKOSA-N 258.365 2.383 30 40 CEEB biogenic C=CCn1c(C)nnc1Sc1ncccc1[N+](=O)[O-] 12641887 JELFNJPHRUJHJZ-UHFFFAOYSA-N 277.309 2.227 30 40 CEEB CCCc1nc(C#N)c(NCCCn2ccnc2)o1 26779495 CMGKCCJYRJVAHG-UHFFFAOYSA-N 259.313 2.197 30 40 CEEB C[C@H]1CCC[C@@H](C)N1NC(=O)c1ccc(C#N)cc1 12816299 KHHVORAEYDCYRQ-TXEJJXNPSA-N 257.337 2.466 30 40 CEEB O/C(=N\c1ncn[nH]1)C(F)(F)C(F)(F)C(F)(F)F 18206441 MKTHGMLBIHQPEW-UHFFFAOYSA-N 280.103 2.226 30 40 CEEB Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccco2)n[nH]1 5625942 FTQZEEUTJZZQNF-WUXMJOGZSA-N 274.309 2.114 30 40 CEEB Cc1ccc(/N=N/c2c(N)nn3c(N)c(C#N)cnc23)cc1 8215791 PNPJCNNIYHIWLS-FMQUCBEESA-N 292.306 2.489 30 40 CEEB C[C@@H](/N=C(/N)NCc1ccc(Cl)cc1)[C@@H]1CCCO1 72668492 APEOOOSWKMCUBV-MFKMUULPSA-N 281.787 2.312 30 40 CEEB C=C(Br)CN1CCC(O[C@@H]2CCOC2)CC1 84544135 SESQRMLYKZTJOU-GFCCVEGCSA-N 290.201 2.165 30 40 CEEB C=CCN(C(=O)Cc1ccc2c(c1)OCO2)C1CC1 95459041 OYIXNLFYDUGYMX-UHFFFAOYSA-N 259.305 2.135 30 40 CEEB Cn1cc([C@H]2N(C(=O)C3(C#N)CCC3)CC2(C)C)cn1 516208038 AGTRZCSOZVSGOK-GFCCVEGCSA-N 272.352 2.023 30 40 CEEB COC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217997600 KDKKBKRNWPPNDY-VXGBXAGGSA-N 285.752 2.042 30 40 CEEB C=CCO[C@H]1C[C@@H]2CN(Cc3ccsc3)CCN2C1 96054969 NAKFFNJBZIGNJP-CABCVRRESA-N 278.421 2.209 30 40 CEEB N#Cc1nccnc1NC[C@@H]1CCc2ccccc2N1 69895269 BUJBOHWLGSJRPF-LBPRGKRZSA-N 265.320 2.187 30 40 CEEB CC1(C)OB(c2cc(O)c(F)c(F)c2F)OC1(C)C 604221822 STNAXULLSDBZQT-UHFFFAOYSA-N 274.047 2.109 30 40 CEEB CCOc1ccc(/C=N/n2c(C)nnc2S)cc1OC 5410242 PAYOZUGBJXSLPI-RIYZIHGNSA-N 292.364 2.165 30 40 CEEB Cc1cc(NC(=O)CCc2ccc(C#N)cc2)n(C)n1 40512262 ZJFYDJFNSOPNGS-UHFFFAOYSA-N 268.320 2.172 30 40 CEEB O=C1CSC(=S)N1/N=C/c1c[nH]c2ccccc12 6536157 RFGQQPKNBPAASG-MKMNVTDBSA-N 275.358 2.362 30 40 CEEB CCCN1CNC(=Nc2nc(C)c3cccc(C)c3n2)NC1 20634343 GBESFXFLJAWPQR-UHFFFAOYSA-N 298.394 2.054 30 40 CEEB N#Cc1ccc(NCC[C@H]2CCCO2)c([N+](=O)[O-])c1 24202844 RODMWVDVKNVJIR-LLVKDONJSA-N 261.281 2.447 30 40 CEEB CCCCNC(=S)N/N=C/c1ccc(OC)cc1OC 3253340 GUTLFNSJAFTOFY-MHWRWJLKSA-N 295.408 2.302 30 40 CEEB Cc1nn(Cc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] 3322005 GMYQXXVTGTVUKA-UHFFFAOYSA-N 256.265 2.328 30 40 CEEB C=CCNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 67125943 JUJWJTRRVSGKOC-LLVKDONJSA-N 268.357 2.078 30 40 CEEB C/C=C(\C(=O)OCC)c1cc(C#N)c(C#N)cc1O 66087641 XJVONFJUOYJXSM-JYOAFUTRSA-N 256.261 2.102 30 40 CEEB C=CCN(Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 67399995 RINRLUVUXOJETN-HNNXBMFYSA-N 279.405 2.170 30 40 CEEB C#CCN1C(=O)C[C@@](CC)(c2ccc(C)cc2)C1=O 97379540 YROASZLUEUOGJZ-INIZCTEOSA-N 255.317 2.035 30 40 CEEB N#CCCN(CC1CC1)C(=O)c1cccc2c1OCCO2 78727186 MWQACRALMHGUAU-UHFFFAOYSA-N 286.331 2.224 30 40 CEEB CCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2)cn1C 75216227 SPUBPGBVSOKCIM-UHFFFAOYSA-N 297.314 2.326 30 40 CEEB C#CCNC(=O)c1ccc(OCc2cscn2)cc1 32747522 AMQVSLYVCDMITN-UHFFFAOYSA-N 272.329 2.085 30 40 CEEB Cc1nc(C[C@H]2CCCN(c3ccc(C#N)nc3)C2)no1 195553176 RDNDUNFNRYFTDE-GFCCVEGCSA-N 283.335 2.104 30 40 CEEB CCOc1ccc([C@@H]2C[C@@H]2N=C(N(C)C)N(C)C)cc1 195549123 BXLAQZSEUARMLQ-GJZGRUSLSA-N 275.396 2.420 30 40 CEEB C[C@H](CO)Nc1ccc(Br)cc1C#N 95944274 DLJKDKRGCCDBPY-SSDOTTSWSA-N 255.115 2.113 30 40 CEEB Cc1ccc(S(=O)(=O)Nc2ccc(C#N)cn2)c(F)c1 96433481 CHLZNVMNUSSERZ-UHFFFAOYSA-N 291.307 2.202 30 40 CEEB COC(=O)c1sc(NC(=O)C(C)C)c(C#N)c1C 5531445 MXCXDCNSCOQAIR-UHFFFAOYSA-N 266.322 2.309 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1 100173738 BRDPNLKTJYXCLI-NZBPQXDJSA-N 278.311 2.260 30 40 CEEB Cc1ccc(O)c([C@H]2C3=C(CCCC3=O)Nc3ncnn32)c1 18195688 OJBONBNZESCRNB-HNNXBMFYSA-N 296.330 2.314 30 40 CEEB C=C(Br)CSc1nnc(N)s1 37681567 XNNQXLFCGAVCOV-UHFFFAOYSA-N 252.162 2.121 30 40 CEEB CC(C)N1[C@H]2CC[C@H]1CN(C(=O)c1cccc(C#N)c1)C2 101885881 GJKMOKYACFZQSF-HOTGVXAUSA-N 283.375 2.255 30 40 CEEB C[C@@H](NCC(=O)NCCC#N)c1ccccc1Cl 27353999 YTJIPCASJYVOKY-SNVBAGLBSA-N 265.744 2.020 30 40 CEEB C/N=C(/N)NCc1ccccc1COCc1ccccc1 58329419 VKFUGLFEISPBHB-UHFFFAOYSA-N 283.375 2.438 30 40 CEEB Cc1ccc(Cl)cc1N1CCN(C(=O)CC#N)CC1 3886787 VPDVTBKPRFUJLU-UHFFFAOYSA-N 277.755 2.211 30 40 CEEB N#C[C@H](Sc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1 5763597 AJVOEQYFUQCGJM-VIFPVBQESA-N 261.266 2.070 30 40 CEEB COc1cc(/C=C/C(C)=O)c(OC)c2c1OCO2 14988345 HAJKZCUIPDKNQA-SNAWJCMRSA-N 250.250 2.035 30 40 CEEB N#Cc1ccsc1NC(=O)CCN1CCCCC1 7780742 FBKBEIQVZNSHEL-UHFFFAOYSA-N 263.366 2.434 30 40 CEEB COC(=O)c1coc(-c2nc(-c3ccc(C#N)cn3)no2)c1 97115302 SYHFBKHGVQDKLS-UHFFFAOYSA-N 296.242 2.050 30 40 CEEB CN(CCC1CCOCC1)c1nc2ccccn2c1C#N 96501139 JGCNHZIZLOYMSS-UHFFFAOYSA-N 284.363 2.459 30 40 CEEB C=C(C)CN1C(=O)C[C@@H](Cc2ccc(F)cc2)C1=O 79021289 UQNTUPJNPCVKMQ-GFCCVEGCSA-N 261.296 2.319 30 40 CEEB Cc1nc(C)c(C(=O)NC2(C#N)CCSCC2)s1 95440078 UKVPETGUVVSBGZ-UHFFFAOYSA-N 281.406 2.279 30 40 CEEB CC(C)=C/C(O)=N/S(=O)(=O)c1cncc(Cl)c1 95440731 ASHMHOMKATZHLW-UHFFFAOYSA-N 274.729 2.346 30 40 CEEB COc1cc(C#N)ccc1CN[C@H](C)C1CCOCC1 95985385 MHMBOZPKBIBRPG-GFCCVEGCSA-N 274.364 2.472 30 40 CEEB C=CCNC(=O)[C@@H](C)Oc1nn(-c2ccccc2)cc1C 226851539 WINFIPMWIYWHPN-CYBMUJFWSA-N 285.347 2.250 30 40 CEEB Cc1cc(C/N=C(/N)Nc2ccc3c(c2)CCC3)no1 225546940 RRTIXOGKJZIUMQ-UHFFFAOYSA-N 270.336 2.399 30 40 CEEB COCCn1c(C#N)cc(N)c1Oc1ccc(OC)cc1 225884797 HMRACRNCNPWVNR-UHFFFAOYSA-N 287.319 2.389 30 40 CEEB N#Cc1cccc(Br)c1N1CCOCC1 95081204 MAGUCTHVZAGVLW-UHFFFAOYSA-N 267.126 2.157 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1cccc(Cl)c1 242701541 WHHYXALUSQBULA-IJLUTSLNSA-N 269.753 2.380 30 40 CEEB Cc1ccc(-n2ncc3c(C)nn(CC#N)c(=O)c32)c(C)c1 13971048 JLQGTTFHHSTZNU-UHFFFAOYSA-N 293.330 2.031 30 40 CEEB COC(=O)c1ccc(CN(C)c2ccc(C#N)cn2)cc1 30521680 QPSJAYIPLHIKTA-UHFFFAOYSA-N 281.315 2.376 30 40 CEEB CC(C)(C)C(=O)N[C@@H]1CCCN(c2cccnc2C#N)C1 2298036518 WBMLOSLXLPPQBZ-GFCCVEGCSA-N 286.379 2.084 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)CC1CCCCC1 29523625 OVWBYUQGXOTDPN-UHFFFAOYSA-N 277.412 2.451 30 40 CEEB Oc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1O 6648546 PEKQRGVXGYPDAD-OVCLIPMQSA-N 268.276 2.420 30 40 CEEB C#Cc1cccc(NC(=O)CCOC[C@H]2CCCO2)c1 32930928 SRAIXLVZCUJBMI-OAHLLOKOSA-N 273.332 2.192 30 40 CEEB COC(=O)c1ccc(N(C)CC/C(CN=[N+]=[N-])=N\O)cc1 104107694 QQHCXQHIXIONCB-LFIBNONCSA-N 291.311 2.440 30 40 CEEB Cc1ccc(Oc2ncccc2C#N)c([N+](=O)[O-])n1 22799592 BLPJQCDKMDISBT-UHFFFAOYSA-N 256.221 2.357 30 40 CEEB CC[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 23520610 KVXSFEVKSOWXKZ-MNOVXSKESA-N 274.320 2.475 30 40 CEEB CC/C(=N/S(=O)(=O)c1ccc(Cl)cc1)OC 102441321 HVTSFFHOJSBSRG-BENRWUELSA-N 261.730 2.484 30 40 CEEB COc1cc([C@@H](C#N)N2CCO[C@H](C)C2)cc(Cl)c1O 106540693 ZBEJPVONLRTVIQ-BXKDBHETSA-N 296.754 2.340 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1C(=O)NC1(C#N)CCC1 69599813 GQNFWUKXGDXTFD-UHFFFAOYSA-N 259.265 2.079 30 40 CEEB Cc1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)o1 3535448 NJJVWQFWFDLGSO-HNNXBMFYSA-N 292.335 2.108 30 40 CEEB CCOC(=O)c1nnsc1N/N=C/c1ccccc1 4475901 LIRIJIMVGOTJNK-MDWZMJQESA-N 276.321 2.161 30 40 CEEB C=CCNC(=S)NNc1nc2ccccc2s1 5382782 GLYNHJPQLZBVAV-UHFFFAOYSA-N 264.379 2.273 30 40 CEEB Cc1cc(NCCO)nc(NCCc2ccccc2)c1C#N 71281165 FQQMDKCBQMPDRR-UHFFFAOYSA-N 296.374 2.321 30 40 CEEB CCc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1C 69389014 JXGFBGYBAPGEJP-UHFFFAOYSA-N 289.320 2.309 30 40 CEEB C[C@@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)CCO1 71840971 UXRRCZOGFDOVDQ-CYBMUJFWSA-N 282.347 2.100 30 40 CEEB CC#CCCNc1ccc([N+](=O)[O-])c(C(=O)OC)c1 95467641 UQKQLPVAQAYRKP-UHFFFAOYSA-N 262.265 2.207 30 40 CEEB CCNc1ccc(C#N)cc1NCc1nccn1C 95990877 JTHLEZFIFSWRBE-UHFFFAOYSA-N 255.325 2.336 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1cc(OC)c(O)c(OC)c1 95973887 OPWJDGUPMGGOOA-SNVBAGLBSA-N 292.335 2.031 30 40 CEEB Cc1ccc(C(=O)O[C@H](C)c2ccc(C#N)cc2)c(=O)[nH]1 75093746 LVEPDGQYUMQMSC-LLVKDONJSA-N 282.299 2.473 30 40 CEEB N#Cc1cc(N)ccc1N1CCN(c2ccc(O)cc2)CC1 20135180 DKACFHISZFDVOS-UHFFFAOYSA-N 294.358 2.173 30 40 CEEB CC(C)[C@H](N)C(=O)N(Cc1cccc(C#N)c1)C1CC1 79421066 IEQFJQFJYOWOII-HNNXBMFYSA-N 271.364 2.033 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N1Cc1ccc(Cl)cc1 227115040 LGGTWRLPBQXCQX-CYBMUJFWSA-N 292.766 2.133 30 40 CEEB CC[C@@H](C)OCC(=O)Nc1nc2c(cc1C#N)CCC2 89818130 SPJPVZKJCWTLHR-SNVBAGLBSA-N 273.336 2.196 30 40 CEEB C=CCOC[C@@H]1CN(Cc2ccco2)Cc2nccn2C1 96187827 KHQCWFWAGSITTJ-CQSZACIVSA-N 287.363 2.311 30 40 CEEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ccncc1)C2 96214860 UPZXNPZGCOCCFD-QGZVFWFLSA-N 285.391 2.338 30 40 CEEB Cc1cc(C(=O)N(C)C2(C#N)CCC2)c2c(C)noc2n1 58404540 KRJBYPDOKSXNER-UHFFFAOYSA-N 284.319 2.358 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)c1cc[nH]n1 75092618 HEBGQJJTDCOLGN-UHFFFAOYSA-N 269.308 2.356 30 40 CEEB C=CCCC(=O)N1CCC(Oc2ccnc(C)n2)CC1 585147007 KIKFAKWGAHYCQW-UHFFFAOYSA-N 275.352 2.121 30 40 CEEB COC(=O)c1[nH]c2cc(C)ccc2c1/N=C/N(C)C 100518274 RAZMUERZPCEYEQ-OVCLIPMQSA-N 259.309 2.484 30 40 CEEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[n+]1cc[nH]c1)C2 1756574 LTZFOOADLRHJGF-JMSVASOKSA-O 263.361 2.060 30 40 CEEB C/C(=N\NC(=S)NCc1ccccc1)c1nccnc1C 6483746 ODYORYAABCHTPZ-XDHOZWIPSA-N 299.403 2.173 30 40 CEEB N#Cc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(F)c1 9142019 HAPUXZQCUJNZAY-UHFFFAOYSA-N 296.261 2.119 30 40 CEEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)CS1)C2 100870618 SIEAACZXISTASO-JJJNJGAQSA-N 265.382 2.408 30 40 CEEB C=CCNC(=O)CSc1nc2ccccc2nc1C 29281754 LGCQCGRZGRIXJM-UHFFFAOYSA-N 273.361 2.333 30 40 CEEB C[C@H](OC(=O)c1ccco1)C(=O)Nc1ccccc1C#N 3514597 LHAZGNBMBXEZMJ-JTQLQIEISA-N 284.271 2.335 30 40 CEEB CC(C)N/C(N)=N/CCSCc1ccccc1 69514282 FJHUNSNFVHUGKN-UHFFFAOYSA-N 251.399 2.233 30 40 CEEB CCOC(=O)[C@]1(CC=O)CCCN(C(=O)OC(C)(C)C)C1 114071922 BMJSZENFCMHBAZ-HNNXBMFYSA-N 299.367 2.156 30 40 CEEB COc1cc(/C=C/C(=O)N(C)[C@@H](C)CC#N)cc(OC)c1 71799976 OARRLRKNWRYKAX-FYJFLYSWSA-N 288.347 2.478 30 40 CEEB Cc1noc(C)c1C/C(O)=N/c1nc(CC(C)C)n[nH]1 95479652 UXELIYLDYGOCFN-UHFFFAOYSA-N 277.328 2.439 30 40 CEEB Cc1cc(C#N)ccc1-n1nnn(C(F)F)c1=S 70450796 KLAZQQZDENTIIB-UHFFFAOYSA-N 267.264 2.373 30 40 CEEB CO[C@H](C)c1nc(Cn2c(C)nc(C#N)c2C#N)cs1 97102576 MTHFELWIPIUKHW-MRVPVSSYSA-N 287.348 2.147 30 40 CEEB CN1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1 216906556 IOXYZIBMWITJOA-CYBMUJFWSA-N 257.337 2.033 30 40 CEEB C=CCCC(=O)N1CC[C@@H](Oc2ncnc(CC)c2F)C1 244969122 GZJNYCASLJNFEJ-LLVKDONJSA-N 293.342 2.124 30 40 CEEB N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC1CCCC1 10326868 KUKUZQBIIZVBAZ-UHFFFAOYSA-N 291.738 2.209 30 40 CEEB CN(C)/C=C/C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 40556114 OSZJGLJVECEBCU-ZJNQMXKESA-N 282.384 2.278 30 40 CEEB N#Cc1cccc(C(=O)O[C@@H](C(N)=O)c2ccc(F)cc2)c1 21441087 NXDCHWNATVANKJ-CQSZACIVSA-N 298.273 2.081 30 40 CEEB C[C@@H]1CN(c2oc(-c3ccco3)nc2C#N)C[C@@H](C)O1 542706 ABXBFSUJQIDIAF-NXEZZACHSA-N 273.292 2.420 30 40 CEEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1O 9264908 WLRMJQIPAWSZEW-VIZOYTHASA-N 288.263 2.150 30 40 CEEB C#CCOc1ccc(C(=O)O[C@H](C)c2nnc(C)o2)cc1 76090356 NJKXROAQWMWMAM-SNVBAGLBSA-N 286.287 2.308 30 40 CEEB Oc1ccccc1/C=N/OCO/N=C/c1ccccc1O 3033254 QTNHUYNBUQKYLZ-CZCYGEDCSA-N 286.287 2.457 30 40 CEEB COc1ccc2c(c1)c(/N=C/N(C)C)c(C=O)n2C 100978970 GQVFHMNVNUYXEO-OQLLNIDSSA-N 259.309 2.221 30 40 CEEB O=S(=O)(c1ccccc1)[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100948587 IRBJOXKKEDNKGW-IHLFEKGGSA-N 265.334 2.089 30 40 CEEB COC(=O)c1ccc(/C=C/C(=O)N(C)C[C@H](C)C#N)cc1 58283120 CFTHWLIFBGRLFY-UVMWJGKXSA-N 286.331 2.104 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)Cc1cccc(F)c1 3419611 SMAHMMYZDDRHNO-UHFFFAOYSA-N 289.354 2.210 30 40 CEEB CCc1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1 3582069 OUZTXUIDWWGOQM-ROJDOSBLSA-N 284.311 2.477 30 40 CEEB C=CCOc1c(Cl)cc(CN[C@H](C)C(=O)O)cc1OC 62718019 YOWDRATXAIPLPA-SECBINFHSA-N 299.754 2.476 30 40 CEEB CN(C(=O)c1cncc(Br)c1)C1(C#N)CCC1 67684097 LWPMTOGQOQELMA-UHFFFAOYSA-N 294.152 2.362 30 40 CEEB CCC[C@@H]1C[C@@H](C(=O)N[C@]2(C#N)CCSC2)CCO1 97236014 BHRBRDFZXBIEIJ-SCRDCRAPSA-N 282.409 2.097 30 40 CEEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccncc2)c1 35023296 METHGGQWUPBRNF-RIYZIHGNSA-N 258.237 2.141 30 40 CEEB C=CCNC(=O)c1cnc(-c2ccc(F)cc2)nc1 222609659 NFHKJOPVRMLJCP-UHFFFAOYSA-N 257.268 2.199 30 40 CEEB COc1ccc(/N=C/c2[nH]nnc2[Si](C)(C)C)cc1 221820932 OUVSKZJYVMBGLS-NTEUORMPSA-N 274.400 2.109 30 40 CEEB C/C(=N/OCc1ccc(Br)cc1)C(=O)O 96525469 ROHAJCXPYKPGON-GHXNOFRVSA-N 272.098 2.426 30 40 CEEB CCN(CC)c1nn(-c2ccccc2F)nc1C#N 256049419 ZUPVYXLPGDLQSO-UHFFFAOYSA-N 259.288 2.124 30 40 CEEB O=C1Nc2ncccc2C(=O)/C1=C/c1ccccc1 16450967 NYBPUQKYZRRBDO-XFXZXTDPSA-N 250.257 2.300 30 40 CEEB CO/C(O)=N/c1nnc(Cc2ccc(OC)cc2)s1 17027184 KYAWILZYBBAMLG-UHFFFAOYSA-N 279.321 2.329 30 40 CEEB C/C(=N/Nc1ccc([N+](=O)[O-])cn1)c1ccc(N)cc1 17302290 BDFZQNOGZYQNMC-SXGWCWSVSA-N 271.280 2.408 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccccc1[N+](=O)[O-] 5547820 UQBSHWGTLMQPOV-KPKJPENVSA-N 277.309 2.293 30 40 CEEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(C)cc1C 40002615 AZPBVQFTMCTZIS-AWEZNQCLSA-N 260.381 2.426 30 40 CEEB C[C@@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 40460827 SPNCYVIJDSSKPX-CYBMUJFWSA-N 263.385 2.061 30 40 CEEB C[C@@H](NC(=O)CSCC#N)c1ccc(F)cc1 40513021 GNAQVYQQVWYECM-SECBINFHSA-N 252.314 2.260 30 40 CEEB C=CCNC(=S)N/N=C1\C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 101268546 YOEBRAATYRMZJG-GVYWTYNWSA-N 263.410 2.449 30 40 CEEB C=CCOC(=O)c1ccc(C(=O)OCC=C)c([N+](=O)[O-])c1 1679602 YVJZUBZTVXPNQI-UHFFFAOYSA-N 291.259 2.280 30 40 CEEB CCOc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1 103502634 NTEAVMLOJXOZPK-AWEZNQCLSA-N 286.331 2.030 30 40 CEEB C=CCNC(=O)Cn1nc(C(F)(F)F)cc1C1CC1 28233377 JJWDXJXKDMRTJQ-UHFFFAOYSA-N 273.258 2.082 30 40 CEEB Cc1ccc(S(=O)(=O)NN=Cc2ccccc2)cc1 8627817 FZFLTDNAHASQQC-UHFFFAOYSA-N 274.345 2.307 30 40 CEEB COc1ccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)cn1 12544968 CQSHBAFTJIELPA-NSHDSACASA-N 296.330 2.401 30 40 CEEB N#Cc1cccnc1NC[C@H](O)c1ccc(F)c(F)c1 65498323 BXSRNDBQAHKFQR-ZDUSSCGKSA-N 275.258 2.377 30 40 CEEB Cc1ccc2c(CC/N=C(/N)NC3CC3)c[nH]c2c1 72280367 ZSUVBCQODNHMRJ-UHFFFAOYSA-N 256.353 2.086 30 40 CEEB N#C[C@@H]1C(=S)N[C@]2(C(=O)Nc3ccccc32)C2=C1CCC2 3852156 DLBCYWUPKRCDPL-MGPLVRAMSA-N 295.367 2.385 30 40 CEEB biogenic N#CC1(C(=O)N[C@@H]2CCCOc3ccccc32)CC1 521396271 GALJHPFDOSREPE-GFCCVEGCSA-N 256.305 2.320 30 40 CEEB N#Cc1cccc(C(=O)NCC[C@@H](O)c2ccoc2)c1 90612792 NFRYNHALLIIWTA-CQSZACIVSA-N 270.288 2.005 30 40 CEEB Cc1cc(C)nc(SCC(=O)N[C@H](C#N)CC(C)C)n1 69416670 SRHVHASTMUDDMA-LBPRGKRZSA-N 292.408 2.240 30 40 CEEB CC(C)OC(=O)c1cc2c(ccn2C)n1CCC#N 5001247 HRAYMEWYUHGNJY-UHFFFAOYSA-N 259.309 2.459 30 40 CEEB CSc1[nH]nc(NC(=O)c2cccs2)c1C#N 5237335 ZYGRESKRHODUCE-UHFFFAOYSA-N 264.335 2.317 30 40 CEEB O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc(=O)c1O 16940633 JEZLGHUPGPOHDO-FNORWQNLSA-N 296.278 2.377 30 40 CEEB N#CCSc1nnc(-c2ccc3c(c2)OCO3)o1 2625456 HIQKGRSUXKOYOR-UHFFFAOYSA-N 261.262 2.081 30 40 CEEB N#Cc1ccc(C(=O)N(C[C@H]2CCOC2)C2CC2)cc1 46936703 JPZDEPRCOUWPRE-CYBMUJFWSA-N 270.332 2.199 30 40 CEEB O=S(=O)(c1ccccc1)[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100948586 IRBJOXKKEDNKGW-DTIJJWIBSA-N 265.334 2.089 30 40 CEEB COc1cc(/C=C2/C(=O)ON=C2C)cc(OC)c1OC 103425177 GQXDKDNZGSLHJM-BJMVGYQFSA-N 277.276 2.029 30 40 CEEB N#Cc1cnc2ccc(Cl)cc2c1N1CCNCC1 53994937 RQAWLXIPACTIDX-UHFFFAOYSA-N 272.739 2.169 30 40 CEEB Cc1nc2c(nc1C)C(=O)C1=C(C2=O)[C@H]2C=C[C@H]1CC2 102942304 QGLROAKDEITONM-UWVGGRQHSA-N 266.300 2.365 30 40 CEEB COc1ccccc1/C=C/C=N/Nc1ccc2nncn2n1 1834922 ZQOUGENPRPAVSG-XLVDTEJUSA-N 294.318 2.244 30 40 CEEB N#Cc1ccc(N(C[C@@H]2CCOC2)C2CC2)c([N+](=O)[O-])c1 97145574 YNTCXCAYZJSHGV-LBPRGKRZSA-N 287.319 2.472 30 40 CEEB Cc1nc(OCC#N)c(C#N)c2c1COC(C)(C)C2 13726300 JBHKFGWERILUAA-UHFFFAOYSA-N 257.293 2.015 30 40 CEEB Cn1cc(C#N)cc1C(=O)OCCCOC1CCCC1 83765561 ZHHBVZNZRSXTCD-UHFFFAOYSA-N 276.336 2.403 30 40 CEEB N#Cc1cc(F)c(N2CCC[C@@H](CCO)C2)c(F)c1 71916170 OKUZZSZTRZUHDO-JTQLQIEISA-N 266.291 2.435 30 40 CEEB C=CCNC(=S)Nc1cccc(/C=C/C(=O)O)c1 216928892 APBWOTQAUBOHCQ-VOTSOKGWSA-N 262.334 2.257 30 40 CEEB CC1=NOC(=O)/C1=C\c1c(C)nn(-c2ccccc2)c1O 96193628 MPUUUCYFRRYMGU-JYRVWZFOSA-N 283.287 2.202 30 40 CEEB N#Cc1cccnc1NCCNc1cnc2ccccc2n1 44978782 PHKWWTVLMSVPFP-UHFFFAOYSA-N 290.330 2.420 30 40 CEEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCO 5275384 NFKLPTMMLYYXEQ-QLFBSQMISA-N 286.436 2.059 30 40 CEEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[N+](C)(C)CCO 5276210 NFKLPTMMLYYXEQ-SOUVJXGZSA-N 286.436 2.059 30 40 CEEB CN(C)c1ccc(/C=N/Nc2nc(F)cc(F)n2)cc1 5393681 NGICSHNQSDWPLL-LZYBPNLTSA-N 277.278 2.267 30 40 CEEB CC1=NC(=C2C=CC(=NN3C=CN(C)C=C3)N=N2)[S+]=N1 2033510348 DVGRWBFDMTVKMW-UHFFFAOYSA-N 286.344 2.379 30 40 CEEB C#CCCNC(=O)c1ccnc(OC2CCCC2)c1 252479734 BLWOTTSYLFQTHW-UHFFFAOYSA-N 258.321 2.156 30 40 CEEB CCOC(=O)C(=O)[C@H](C#N)c1cccc(Cl)c1 41321613 QUFNXWLCJNRBFC-SNVBAGLBSA-N 251.669 2.079 30 40 CEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1 536291 RXFBDBRYCRXVGX-CYBMUJFWSA-N 299.326 2.151 30 40 CEEB C=C(Cl)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O 24975259 WBFCHFWBOKFWQQ-CQSZACIVSA-N 289.722 2.078 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)c1cccc(OCC=C(C)C)c1 102708211 GLGAXYJLDCHHNY-AWEZNQCLSA-N 286.331 2.100 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)[C@H]1CC=CCC1)CCO2 107720882 SXFKRKJVGCNNNL-JJXSEGSLSA-N 291.391 2.304 30 40 CEEB C=CCn1c(C)nnc1SCc1ccoc1C(=O)OC 36395737 SSIZIVRSTPXXQK-UHFFFAOYSA-N 293.348 2.444 30 40 CEEB O=C(Nc1ccc(F)cc1)N1CCC(=NO)CC1 19504198 PSEFIDWRIWNLAH-UHFFFAOYSA-N 251.261 2.284 30 40 CEEB in-vitro C#CCNC(=O)CSc1ccc2ccccc2n1 9471063 QXHDKAKWBCABLY-UHFFFAOYSA-N 256.330 2.076 30 40 CEEB CN(C)CC(=O)N[C@H](C#N)c1cccc(Cl)c1Cl 97101872 QUGVSRLMNPSDQW-SNVBAGLBSA-N 286.162 2.236 30 40 CEEB CCN(Cc1ccco1)c1ncnc2c1cnn2CCC#N 97200191 DPYCBKKJSLQPBE-UHFFFAOYSA-N 296.334 2.359 30 40 CEEB C#CCNC(=O)c1cccnc1SCC(F)(F)F 42863335 HDNYDXPBOWCLKC-UHFFFAOYSA-N 274.267 2.099 30 40 CEEB COC(=O)CCc1ccccc1B1OC(C)(C)C(C)(C)O1 199577159 YJSSHGQVUPYKKB-UHFFFAOYSA-N 290.168 2.091 30 40 CEEB C[S@](=O)c1ccc(C/N=C(/N)N2CCCCCC2)cc1 195540018 HHWNDYUCKODTFX-FQEVSTJZSA-N 293.436 2.115 30 40 CEEB CC1=C(O)C(=O)[C@]23CC(=O)CC[C@@H]2C=C[C@H](C)[C@H]3C1=O 252582016 YOVHKZIRPWDPLZ-FJPMNMGMSA-N 274.316 2.148 30 40 CEEB biogenic,in-vitro CC/C(O)=C1\C(=O)c2cc(OC)ccc2C[C@@H]1C(=O)OC 18157620 HBYQXTDOBWLDPJ-FWJVZWRSSA-N 290.315 2.445 30 40 CEEB Cc1ccc(C#N)c(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)n1 1889064720 RBDLOCZESSBOMX-GJZGRUSLSA-N 282.391 2.182 30 40 CEEB C=CCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C 95420581 VRZPULRORCOXPO-GFCCVEGCSA-N 265.378 2.339 30 40 CEEB Cc1cc(C)n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N 4770087 IWFPGNSMGCBEFH-UHFFFAOYSA-N 282.299 2.114 30 40 CEEB N#Cc1c(N)oc(-c2ccc([N+](=O)[O-])cc2)c1C#N 1648006 JYPSWQPQGWVJEZ-UHFFFAOYSA-N 254.205 2.180 30 40 CEEB CCCCCCCCON1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O 2870923 IFDVXUAAUVKRHQ-KPWCQOOUSA-N 293.363 2.217 30 40 CEEB CCCc1nn2c(=N)c(C#N)n[nH]c2c1-c1ccc(F)cc1 102744746 FPTHDYUYAWEVLE-UHFFFAOYSA-N 296.309 2.167 30 40 CEEB CSC(=S)/C(=C\[C-](C#N)C#N)[n+]1ccccc1 104833311 NVVNALDFRQTJJA-YRNVUSSQSA-N 259.359 2.127 30 40 CEEB N#Cc1ccc(OCCOC(=O)c2ccco2)cc1 10669123 ONXHBPAUNWALPB-UHFFFAOYSA-N 257.245 2.387 30 40 CEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NCc1ccccc1 4278962 BOZGUINNVGTFDK-UHFFFAOYSA-N 296.286 2.041 30 40 CEEB N#Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 6471940 HYVVICTULOPOBU-UHFFFAOYSA-N 280.283 2.217 30 40 CEEB CC(C)[C@@H](/N=C(\S)Nc1ccccc1)C(=O)O 8691545 SHPIPEIGMKCMEE-SNVBAGLBSA-N 252.339 2.494 30 40 CEEB C[C@H](O)[C@H]1CCCN(Cc2cc(C#N)cs2)C1 97162211 PTYPNEUNWQGRSO-JQWIXIFHSA-N 250.367 2.213 30 40 CEEB C=CCSCCNC(=O)Nc1cccc(C)n1 97378637 IAEIZXSBODGHHI-UHFFFAOYSA-N 251.355 2.431 30 40 CEEB N#CCC1(COC(=O)[C@H]2COc3ccccc32)CC1 78949115 AOTJRPGOZSDTHV-LBPRGKRZSA-N 257.289 2.400 30 40 CEEB CCC[C@](C)(CO)NC(=O)c1cccc(CC#N)c1 95997268 YIKGAYATIRKVHF-OAHLLOKOSA-N 260.337 2.034 30 40 CEEB C[C@H](NCCCC#N)c1ccc(S(C)(=O)=O)c(F)c1 95985354 VVIJAPMVBHQOLB-JTQLQIEISA-N 284.356 2.184 30 40 CEEB O=C(O[C@H]1C=CCCCCC1)ON1C(=O)CCC1=O 222824151 IXECMLNTLPRCJD-JTQLQIEISA-N 267.281 2.093 30 40 CEEB C=CCNC(=O)C1(NCc2c(C)noc2C)CCCCC1 85908634 OACKRFTVANYFFA-UHFFFAOYSA-N 291.395 2.386 30 40 CEEB CC(C)(C)Oc1ccccc1C/N=C(/N)N1CCOCC1 97227349 CPNWFODQUGLVCK-UHFFFAOYSA-N 291.395 2.011 30 40 CEEB Cc1ccccc1[C@@H](O)CNC(=O)C1(C#N)CCCC1 96475381 XVMDJRJBIWUMTA-AWEZNQCLSA-N 272.348 2.229 30 40 CEEB CN(Cc1ncnn1C)c1ccc(C(F)(F)F)cc1C#N 96466640 SYJZCNPHGFEWNR-UHFFFAOYSA-N 295.268 2.342 30 40 CEEB C=CCN1CCN(C(C)=O)C[C@H]1c1ccccc1OC 257289546 PZCKMYOIWFFBDY-HNNXBMFYSA-N 274.364 2.086 30 40 CEEB N#Cc1cc2c(nc1N1CCC(F)(F)CC1)CCOC2 828062105 QGMWORZLOZHYGP-UHFFFAOYSA-N 279.290 2.261 30 40 CEEB CS(=O)(=O)[C@H]1CCC[C@@H](Nc2cccc(F)c2C#N)C1 77235856 QXRWMCMSTAFRIX-MNOVXSKESA-N 296.367 2.465 30 40 CEEB Cc1ccc(Oc2ccc(C#N)cn2)c([N+](=O)[O-])n1 32869449 MTZVPKWHOAHRQX-UHFFFAOYSA-N 256.221 2.357 30 40 CEEB CC1(C)CC(=O)C(=NNc2ccc(O)cc2)C(=O)C1 4293294 SIZRWMPVJGGNJG-UHFFFAOYSA-N 260.293 2.118 30 40 CEEB C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1ccc[nH]1 47437454 NMRTUHFHJIUBIP-XNTDXEJSSA-N 277.349 2.254 30 40 CEEB CN/C(=N/CCCc1ccc(N(C)C)cc1)NC1CC1 72270953 VGDDZQMBWMNUSO-UHFFFAOYSA-N 274.412 2.013 30 40 CEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101021538 UHCGISYOFZMSBM-IWBNOBTGSA-N 280.327 2.136 30 40 CEEB N#Cc1ccc(OCCNC(=O)Nc2cccnc2)cc1 76069635 ASNRXVZQVFDBGY-UHFFFAOYSA-N 282.303 2.154 30 40 CEEB C#CCN(CC)[C@@H](C)C(=O)NCCc1c[nH]c2ccccc12 72308242 PSGNWZUNXKOOSJ-AWEZNQCLSA-N 297.402 2.170 30 40 CEEB Cc1cccc(/C(O)=N/S(=O)(=O)C[C@@H]2CCCCO2)c1 71892454 OGGBNBGGAHBUNC-ZDUSSCGKSA-N 297.376 2.199 30 40 CEEB C#CCOc1ccccc1CNc1ccn(CCOC)n1 89155492 WQZPMPBJBNVQKT-UHFFFAOYSA-N 285.347 2.154 30 40 CEEB C/N=C1/S/C(=C/c2ccc(C(=O)OC)cc2)C(=O)N1C 408930312 VERCTHMWIYATES-IIXCLMFLSA-N 290.344 2.005 30 40 CEEB C=C(C)CCOC(=O)c1cccc(CS(C)(=O)=O)c1 96442848 IKWTZIKKOYBOIF-UHFFFAOYSA-N 282.361 2.354 30 40 CEEB C=C(Cl)CN(C)[C@@H](C(N)=O)c1cccc(F)c1 96483332 PAAIVLXNOWITIQ-LLVKDONJSA-N 256.708 2.036 30 40 CEEB C[C@@H]1CN(CCCCNc2cnccc2C#N)C[C@@H](C)O1 91736642 ZLUKXHSRYHOHCW-ZIAGYGMSSA-N 288.395 2.255 30 40 CEEB COC1=C[C@@]2(C[C@@H](C)N=C2SC)C(OC)=C(O)C1=O 66091677 PSMZRHOKXUISJB-UHLUBPPHSA-N 283.349 2.056 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C/c2ccc(C)cc2)C1=O 83440 KDWLWASWDAEIAK-UKTHLTGXSA-N 271.316 2.345 30 40 CEEB Cc1nnc(NC[C@@H](O)c2ccc(F)cc2)c(C#N)c1C 40520091 ULIQXSKHJRWJRA-CQSZACIVSA-N 286.310 2.250 30 40 CEEB O=c1[nH]c2ccc(/N=C/c3ccc([N+](=O)[O-])o3)cc2[nH]1 222108 UQRCJCHQVNIVFD-AWNIVKPZSA-N 272.220 2.108 30 40 CEEB CCCCCCCC[S@@](=O)[C@@H]1CCS(=O)(=O)C1 8686672 LVQLIPAPFDQCOI-WBMJQRKESA-N 280.455 2.283 30 40 CEEB N#Cc1cccc(CNC(=O)NCCc2cccc(O)c2)c1 69849032 TWWIXXCPMCSOMU-UHFFFAOYSA-N 295.342 2.306 30 40 CEEB Cc1ccc(S(=O)(=O)OCCCN=[N+]=[N-])cc1 34436336 MMGDPHCMLPGJAE-UHFFFAOYSA-N 255.299 2.401 30 40 CEEB CN(Cc1ccccc1)C(=O)CCNc1ncccc1C#N 58342911 PWWNTZWDGXURRO-UHFFFAOYSA-N 294.358 2.414 30 40 CEEB COC[C@H](O)CCNc1ccc(Br)cc1C#N 96008547 PUJCJLUJYRQUJW-LLVKDONJSA-N 299.168 2.130 30 40 CEEB C#CCOc1ccc(NC(=O)N[C@@H](CCO)C(C)C)cc1 96434759 HWKJMJJWHOEUPE-HNNXBMFYSA-N 290.363 2.227 30 40 CEEB CCC[C@@](C)(NC(=O)c1cccc(CC#N)c1)C(=O)O 95969842 MOIDKCPICRATRX-OAHLLOKOSA-N 274.320 2.126 30 40 CEEB C=C1C(=O)OC[C@@H]1C/C=C(\C)C[C@@H]1C[C@H](C)C(=O)O1 31163348 KFKSQOIZZRZEFC-VBSCUDFCSA-N 264.321 2.394 30 40 CEEB biogenic,in-vitro C=C(Br)CNC(=O)N1CCO[C@](C)(CC)C1 195574767 XEFPFBOKXGTFGM-LLVKDONJSA-N 291.189 2.106 30 40 CEEB CC(C)Oc1cnccc1B1OC(C)(C)C(C)(C)O1 198023836 QVCMGKMDFATBCZ-UHFFFAOYSA-N 263.146 2.168 30 40 CEEB Cn1nc(CNC(=O)c2ccc(C#N)cc2)cc1C1CC1 96099281 XCBIVTHAPWXONB-UHFFFAOYSA-N 280.331 2.099 30 40 CEEB CCn1ncc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1C 96118981 OPKZQDIRFHNWIR-AATRIKPKSA-N 288.303 2.075 30 40 CEEB O=C(ON1C(=O)CCC1=O)c1ccc(Cl)cc1Cl 45237 RKVYTNXYOBDNEH-UHFFFAOYSA-N 288.086 2.214 30 40 CEEB Cc1nccn1Cc1cccc(CN=C(N(C)C)N(C)C)c1 104165819 ZIRPBVZOHHKAHY-UHFFFAOYSA-N 299.422 2.219 30 40 CEEB C[C@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)CCO1 71840972 UXRRCZOGFDOVDQ-ZDUSSCGKSA-N 282.347 2.100 30 40 CEEB CC(C)(C)OCCON=C1CCC2(CC1)OCCO2 65233704 OXNZOVPSJFYAJB-UHFFFAOYSA-N 271.357 2.491 30 40 CEEB C[C@@H]1CCC[C@@](C#N)(NC(=O)[C@@H](C)n2cccn2)C1 96408482 SCEQJKBJFPRFTH-YRGRVCCFSA-N 260.341 2.033 30 40 CEEB N#C[C@@H](NC(=O)c1ccc2[nH]nnc2c1)C1CCCCC1 97212868 BLRCFEATBSTFAR-CQSZACIVSA-N 283.335 2.160 30 40 CEEB CN(C)c1ccc(C(=O)N(CCC#N)Cc2ccco2)cn1 79333490 OGIZBKONKAJEFY-UHFFFAOYSA-N 298.346 2.297 30 40 CEEB N#CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 33683155 NNFVRZYZFRDCSK-MFOYZWKCSA-N 297.274 2.338 30 40 CEEB CN(Cc1nnc2ccccn12)c1ccc(Cl)c(C#N)n1 79089528 PZDKLSQSDOAVLZ-UHFFFAOYSA-N 298.737 2.286 30 40 CEEB Cn1cc(C2CCN(c3ncccc3C#N)CC2)cn1 97202151 ITMUSHZNEHYDMO-UHFFFAOYSA-N 267.336 2.071 30 40 CEEB OCCOCCC(F)(F)C(F)(F)C(F)(F)F 1565659638 PIEJZSSLHVMSTC-UHFFFAOYSA-N 258.133 2.218 30 40 CEEB COc1cc([C@H]2Nc3ccccc3C(=O)N2O)ccc1O 5681126 JKIPXQBUFABMLR-AWEZNQCLSA-N 286.287 2.357 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1cccc([N+](=O)[O-])c1 5410293 BMHPNANQPOYSER-KPKJPENVSA-N 277.309 2.293 30 40 CEEB C=CCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C 95420582 VRZPULRORCOXPO-LBPRGKRZSA-N 265.378 2.339 30 40 CEEB Cn1nccc1/C=C/C(=O)c1cc2ccccc2oc1=O 71784839 ZUXTVLYXEDMATJ-VOTSOKGWSA-N 280.283 2.423 30 40 CEEB Cc1cc[n+](CC(=O)N2CCCc3ccccc32)cc1 4967399 ZOJVGQWSRDHLDY-UHFFFAOYSA-N 267.352 2.262 30 40 CEEB N#Cc1cccc(NS(=O)(=O)c2ccccc2)c1 486808 FHXOOBNHLNVYOF-UHFFFAOYSA-N 258.302 2.359 30 40 CEEB C[C@H]1CCCCN1CCNC(=O)c1cccc(C#N)c1 46858356 QXYBEZSCMKGHOQ-ZDUSSCGKSA-N 271.364 2.162 30 40 CEEB C[C@H](CC#N)N1CCN(C(=O)/C=C/c2cccs2)CC1 53609539 URCHRIAEZAQDIN-MUBLQREKSA-N 289.404 2.208 30 40 CEEB COCC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 24990545 CZEVPOXCSGMEEI-UHFFFAOYSA-N 287.344 2.190 30 40 CEEB O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N\CCO 2494811 FIXUIHWPJVTNKL-FYWRMAATSA-N 273.292 2.194 30 40 CEEB CC(C)(C)CC(=O)N1CCN(C[C@@H](C#N)CCC#N)CC1 28921998 ODECCRVBPZJFTL-CQSZACIVSA-N 290.411 2.010 30 40 CEEB C#Cc1cccc(NC(=O)c2ccccc2S(C)(=O)=O)c1 12976088 CRLLURVDUFVQIV-UHFFFAOYSA-N 299.351 2.324 30 40 CEEB C=CCO[C@H](C)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1 49275691 JAHBJOPQHHBZGK-SNVBAGLBSA-N 264.281 2.433 30 40 CEEB COc1cc(-c2noc(CC#N)n2)ccc1OC(F)F 4205418 XOFIUDVJBGXRFZ-UHFFFAOYSA-N 281.218 2.413 30 40 CEEB CC(C)c1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 6307389 ZUFJTCZSKWXKMD-UWZYDCLUSA-N 265.378 2.416 30 40 CEEB COc1ccncc1NC(=O)CNc1ccc(C#N)cc1 71862936 REKPBLAOHLYMLL-UHFFFAOYSA-N 282.303 2.012 30 40 CEEB C=C(Cl)CN(C)[C@H](CO)c1ccc(OC)cc1 71904931 NRFRNFWMSHKVIF-CYBMUJFWSA-N 255.745 2.413 30 40 CEEB CC(C)(C)[C@@H](C#N)NC(=O)[C@H](O)c1ccccc1Cl 95979481 ZEWPVRKUSXTZIU-VXGBXAGGSA-N 280.755 2.428 30 40 CEEB N#Cc1ccc(NCCC(=O)NCc2ccccn2)c(F)c1 129775187 YFIRHGQDWBUACK-UHFFFAOYSA-N 298.321 2.211 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1[C@@H](C)CCC[C@@H]1C 35074981 MOTGQRKAMWOHKT-KKUMJFAQSA-N 267.413 2.429 30 40 CEEB C[C@@H]1CC[C@@H](/C(O)=N/[C@H]2CCO[C@@H]2c2cccnc2)O1 329020572 HSWYRIRWBKMLTO-VZZFWQQMSA-N 276.336 2.436 30 40 CEEB COc1ccc(NC(=O)C2(OC)CCCC2)cc1C#N 225804120 ABWLYVIYLXPHMS-UHFFFAOYSA-N 274.320 2.465 30 40 CEEB N#Cc1ccccc1Cn1nnc(-c2ccc(F)cc2)n1 5231134 UYCPUOPQSAOLSG-UHFFFAOYSA-N 279.278 2.399 30 40 CEEB C[C@@H]1CCCC/C1=N\NS(=O)(=O)c1ccc(N)cc1 17148058 WSISFJVWSMTWPZ-NIZNLAEJSA-N 281.381 2.113 30 40 CEEB CN(Cc1nccn1C(F)F)C(=O)c1ccc(C#N)cc1 31151757 ARDPKOGHIURRKH-UHFFFAOYSA-N 290.273 2.422 30 40 CEEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2C=Cc3ccccc3[C@H]21 480944 MRKQQVZWVDKYMR-ZIAGYGMSSA-N 272.267 2.015 30 40 CEEB COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 536292 RXFBDBRYCRXVGX-ZDUSSCGKSA-N 299.326 2.151 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)c2cccc(F)c2)cc1 3235566 PDQKEXXDANSVPJ-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB N#Cc1cccc(NC(=O)COc2cccc(C#N)c2)c1 3347416 UTJFFNLMAOCXGP-UHFFFAOYSA-N 277.283 2.447 30 40 CEEB CSC/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 48409688 CLUUWJQTVIGLOP-UHFFFAOYSA-N 279.770 2.348 30 40 CEEB CCN(Cc1cnn(C)c1)C(=O)C1(C#N)CCCCC1 65907471 XFIRKDJNZKSJIW-UHFFFAOYSA-N 274.368 2.243 30 40 CEEB Cn1c(CO)cnc1SCc1cn2ccccc2c1C#N 90243710 KHNIZBFTTTYRIA-UHFFFAOYSA-N 298.371 2.329 30 40 CEEB N#Cc1cnc(SCc2cccc([N+](=O)[O-])c2)nc1N 9379169 ZPRJPIKAXPQPIE-UHFFFAOYSA-N 287.304 2.131 30 40 CEEB CC(C)C[C@H](C)OCCC(=O)N[C@]1(C#N)CCSC1 87233668 PZTJZQGROJWGQJ-JSGCOSHPSA-N 284.425 2.343 30 40 CEEB N#CCCCN[C@@H](CO)c1cc(F)c(F)c(F)c1 97238430 XTUOEFBQHVWKEH-NSHDSACASA-N 258.243 2.031 30 40 CEEB N#Cc1cccc(N2CC(N3CCc4sccc4C3)C2)n1 1776001772 LCIUOOMURLRARN-UHFFFAOYSA-N 296.399 2.262 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2cc(O)cc(F)c2)cc1 161287485 RBRHOLRYKLZSAQ-UHFFFAOYSA-N 292.291 2.204 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@]2(O)CCc3ccccc32)c1 75155639 WAMLAWMBCFNSQK-SFHVURJKSA-N 292.338 2.122 30 40 CEEB C[C@]1(c2ccco2)NC(=O)N(Cc2ccc(C#N)cc2)C1=O 22241683 FAZPKEGFYDQWBI-MRXNPFEDSA-N 295.298 2.118 30 40 CEEB COc1ccc(/C=C/C(=O)N(C)CCC#N)cc1F 64000090 KKONTJXJBQZUSW-FNORWQNLSA-N 262.284 2.220 30 40 CEEB CCOc1ccccc1/C=N/Nc1ncnc2[nH]cnc12 4106460 JRWOFJVOXQBCJT-FBCYGCLPSA-N 282.307 2.198 30 40 CEEB C[C@@H]1CN(Cc2ccccc2)C[C@@H]1Nc1nccnc1C#N 97142261 CIKJWMUBQJUBBB-CJNGLKHVSA-N 293.374 2.281 30 40 CEEB COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1NC(C)=O 71892676 SNSNNMPYWJXCOK-GQCTYLIASA-N 299.330 2.283 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N[C@@H](C)CCc1cccc(F)c1 95439701 PPBBLDZSBOEISQ-SMDDNHRTSA-N 298.383 2.368 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1NCCn1cc(C#N)cn1 95406099 HFOUDTAXQVYRPK-UHFFFAOYSA-N 271.280 2.084 30 40 CEEB Nc1cc(C(=O)O)ccc1/N=C\c1ccc2c(c1)OCO2 33413517 BZKWQOKSMHKAGI-IDUWFGFVSA-N 284.271 2.446 30 40 CEEB N#Cc1nn(-c2ccc(Cl)cc2)nc1N1CCCC1 256046885 IQLDXBXINQMCHI-UHFFFAOYSA-N 273.727 2.393 30 40 CEEB CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C 196754311 QHXHAVFEASRUSU-UHFFFAOYSA-N 275.157 2.253 30 40 CEEB COc1ccc([C@@H]2OC(=O)C3=C2C(=O)[C@H](C)[C@@H](C)O3)cc1 5699536 YRVIKNXZXUHDQU-NUPCCRGMSA-N 288.299 2.171 30 40 CEEB O=[N+]([O-])c1ccc2c(/C=N/c3ncn[nH]3)c(O)ccc2c1 16384186 LGFMWISCSHUTQD-MKMNVTDBSA-N 283.247 2.322 30 40 CEEB Cc1c(/C(O)=N/S(C)(=O)=O)oc2ccc(F)cc12 42279112 NMLUABKMZOYPFB-UHFFFAOYSA-N 271.269 2.145 30 40 CEEB COC(=O)[C@H](NCC#N)c1ccc2ccccc2c1 97084111 ZFYCVMVESQDKNS-CQSZACIVSA-N 254.289 2.167 30 40 CEEB CCN(CC)C(=O)CN(C)Cc1cn2ccccc2c1C#N 58266243 MRPWBDFQXIKFBQ-UHFFFAOYSA-N 298.390 2.111 30 40 CEEB Cc1cc(C)n(-c2ccc(S[C@H](C)C#N)nn2)n1 11139761 NIQAKPDLQOQWFZ-SNVBAGLBSA-N 259.338 2.283 30 40 CEEB CCN1C(=O)CS/C1=N\c1ccc(OC)cc1 13451012 LNAZSZSNAWPFBB-SEYXRHQNSA-N 250.323 2.278 30 40 CEEB CC(C)(CC#N)NC(=O)Nc1ccc([N+](=O)[O-])cc1 5230096 XPLNWBNWPQHCET-UHFFFAOYSA-N 262.269 2.409 30 40 CEEB Cn1c(-c2ccccc2)nnc1[C@@H](C#N)C(=O)C1CCC1 66866427 ILKYTAXKTNDMSC-ZDUSSCGKSA-N 280.331 2.458 30 40 CEEB O=C(O)c1ccccc1N/N=C/c1ccc([N+](=O)[O-])o1 4983255 DWNGCZAYWJSUBG-NTUHNPAUSA-N 275.220 2.332 30 40 CEEB Cc1ccc(C)c(Cn2nc(C)c(C)c(C#N)c2=O)c1 7384610 TXPBODFSHIWEEU-UHFFFAOYSA-N 267.332 2.397 30 40 CEEB CC[C@H](C#N)NC(=O)c1cc(-c2cccs2)on1 71186222 ZZEDGBIPJWLTDZ-MRVPVSSYSA-N 261.306 2.435 30 40 CEEB CCCN/C(=N\C)NCC1(c2ccccc2)CCOCC1 72283476 YGRIUBCHYFJHLW-UHFFFAOYSA-N 289.423 2.310 30 40 CEEB C[C@@H]1CC[C@H](/C(O)=N/c2nc(C3CCC3)n[nH]2)O1 97136360 MASYHHNOQXWSEZ-VXNVDRBHSA-N 250.302 2.228 30 40 CEEB N#Cc1ccnc(NC[C@H](CO)c2ccccc2)c1[N+](=O)[O-] 95414972 KVHICAZGQHIXLS-CYBMUJFWSA-N 298.302 2.049 30 40 CEEB C#CCNC(=O)c1cc([N+](=O)[O-])ccc1SC(C)C 95985665 NQLSBTIRZLUDIQ-UHFFFAOYSA-N 278.333 2.458 30 40 CEEB Cc1cc(C#N)nc(N2CCCC[C@@H]2c2cnn(C)c2)n1 408459473 YACVRHDONAXMDV-CQSZACIVSA-N 282.351 2.122 30 40 CEEB Cc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 31819360 QLNFPAAQLQIDCN-PTNGSMBKSA-N 274.345 2.307 30 40 CEEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NO 226290421 MEGCDSFUDDFJCN-SOFGYWHQSA-N 274.232 2.373 30 40 CEEB C=CCc1cc([C@H](C#N)N2CCOCC2)cc(OC)c1O 41194191 UZDWFTHGEBPODC-AWEZNQCLSA-N 288.347 2.026 30 40 CEEB C[C@@H]1C[C@H](Sc2ccc(C#N)cc2F)C(=O)O1 96424949 BTCHJPFFDDWNKK-HQJQHLMTSA-N 251.282 2.493 30 40 CEEB CN(Cc1nc2ccccc2n1C)c1cc(C#N)ccn1 330032891 TZEBQMYRDMVSSM-UHFFFAOYSA-N 277.331 2.476 30 40 CEEB CCN(CC(=O)NCCC#N)c1ccc(C)cc1C 48840132 SMFUBBSEHQZDQA-UHFFFAOYSA-N 259.353 2.160 30 40 CEEB CC[C@@H](NS(=O)(=O)CCCC#N)c1ccc(OC)cc1 65575346 STHANBDEFYESPV-CQSZACIVSA-N 296.392 2.369 30 40 CEEB C/C(=N/NC(=S)NCC(C)C)c1ccc(N)cc1 5421212 JQAHHXIEKYKGCE-YBEGLDIGSA-N 264.398 2.113 30 40 CEEB N#Cc1cc(N)ccc1N1CCN(Cc2ccccc2)CC1 20135141 AWOFFCGJRYNITR-UHFFFAOYSA-N 292.386 2.463 30 40 CEEB N#CCSc1n[nH]c(N/N=C/c2ccccc2F)n1 20608376 ZMBZUOTXKIPRDC-VGOFMYFVSA-N 276.300 2.005 30 40 CEEB Cc1[nH]nc(O)c1[C@@H](c1ccc(F)cc1)C(C#N)C#N 296191 UIAJOCZBHBAILP-ZDUSSCGKSA-N 270.267 2.358 30 40 CEEB N#Cc1c(CN2CCC3(CC2)OCCO3)cn2ccccc12 32825308 LNKKEPOQRINXDL-UHFFFAOYSA-N 297.358 2.150 30 40 CEEB C=C(Cl)Cn1nnnc1Cc1ccc(OC)c(F)c1 83957100 VEHKZEDDZKHXBA-UHFFFAOYSA-N 282.706 2.164 30 40 CEEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=S 510331 WCHVINGIPHHTNU-VIZOYTHASA-N 293.783 2.001 30 40 CEEB N#C[C@H](C(=O)NCc1ccccc1)C(=O)c1ccc(F)cc1 103503484 PGRZCMIQFHCANO-HNNXBMFYSA-N 296.301 2.465 30 40 CEEB C=CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O 1397090 VLIXOZINUVKKBZ-UHFFFAOYSA-N 284.315 2.295 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1cccc(C)n1)CCO2 107359130 OILYMNQKIISQBS-ZACQAIPSSA-N 288.391 2.324 30 40 CEEB COCCNc1oc(-c2ccc(F)cc2)nc1C#N 1792958 QYPUWURFJXOXJG-UHFFFAOYSA-N 261.256 2.411 30 40 CEEB CCN(CC)CC#CCOc1c(OC)cccc1OC 58159026 BMMBZLMQYYOEAG-UHFFFAOYSA-N 277.364 2.428 30 40 CEEB Cc1cccc2c(CCC(=O)n3ncc(C#N)c3N)c[nH]c12 84229896 HDQKQCKFNSFJKV-UHFFFAOYSA-N 293.330 2.400 30 40 CEEB CCc1nnc(S)n1/N=C/c1ccc(OC)cc1C 408865224 CFYLRUJHPFQJBT-RIYZIHGNSA-N 276.365 2.328 30 40 CEEB C=CCNc1nc(C)nc2c1nnn2Cc1ccccc1 35314822 HLTPZFYOVGZJPS-UHFFFAOYSA-N 280.335 2.176 30 40 CEEB CNC(=O)[C@H](C#N)Cc1c[nH]c2cccc(Cl)c12 40282827 VDDCZGQMJCDEKG-QMMMGPOBSA-N 261.712 2.250 30 40 CEEB Cc1nn(-c2ccc(F)cc2Cl)c(N)c1C#N 604941573 ICWGICYXUCWFND-UHFFFAOYSA-N 250.664 2.427 30 40 CEEB CCOc1ccccc1OCC(=O)N(CC)C[C@H](C)C#N 58277976 JKAXEYSLTOEZFK-CYBMUJFWSA-N 290.363 2.472 30 40 CEEB C=CCCC[C@@H](C)NC(=O)N1CCC(CO)CC1 95987677 SUAYTDADTGVPSU-GFCCVEGCSA-N 254.374 2.145 30 40 CEEB COc1ccc(Cl)cc1/C=C\C=N/C(C)(CO)CO 16920201 QWIQZVGVTYWTKX-XDZCSQBPSA-N 283.755 2.176 30 40 CEEB C=CCCN1CCC(Oc2ncc(CC)cn2)CC1 1776008984 UIXBUTZYTNNTDA-UHFFFAOYSA-N 261.369 2.458 30 40 CEEB CC1=C[C@@H](C)[C@@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 1777585 IQEPDWNNDXWUOP-BZUAXINKSA-N 296.431 2.245 30 40 CEEB N#Cc1ncn(Cc2csc(Br)c2)n1 42154271 SBWXHLDGCGDBJG-UHFFFAOYSA-N 269.127 2.022 30 40 CEEB N#CCSc1nc(=O)n(Cc2ccccc2)c2c1CCC2 28286772 SBKVWMAGHJKRHE-UHFFFAOYSA-N 297.383 2.396 30 40 CEEB C=CCOc1cccc(NS(=O)(=O)Cc2ccon2)c1 95986800 ZLNPQULMNXGJNW-UHFFFAOYSA-N 294.332 2.181 30 40 CEEB CCOc1ccc(/C=N\N=c2/[nH]ccs2)cc1OC 32653941 PGUMBRTYNVNPQL-DHDCSXOGSA-N 277.349 2.418 30 40 CEEB Cc1c(CN(CCO)c2ccccc2)cc(C#N)n1C 195577934 FYSBKXXZGCBASC-UHFFFAOYSA-N 269.348 2.204 30 40 CEEB CC1=CC=CC(=O)C#CC#CC(=O)C=CC=C(C)C#CC#C1 1547138070 IJJFFIMNFZQZLF-UHFFFAOYSA-N 284.314 2.157 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@](C)(C=O)C(F)(F)C1 95630464 ULAIIAXQAOIFFB-NSHDSACASA-N 263.284 2.468 30 40 CEEB CCOc1ncccc1CNc1ncccc1C#N 32779281 VMRYBAJRVAOEIA-UHFFFAOYSA-N 254.293 2.359 30 40 CEEB COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 1749893 KQFMSEDFMUSEJD-JJRVBVJISA-N 298.447 2.467 30 40 CEEB CN(C)c1oc(-c2ccccc2[N+](=O)[O-])nc1C#N 539207 YUAQULQYKXKMIA-UHFFFAOYSA-N 258.237 2.187 30 40 CEEB Cc1cccc(C)c1C(=O)N1CCN(C2CC2)[C@H](C#N)C1 104183959 GKCNTAFDVHOGGA-OAHLLOKOSA-N 283.375 2.116 30 40 CEEB C#CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 43867404 UIBOHPVBVXDKTP-CYBMUJFWSA-N 275.304 2.170 30 40 CEEB C[C@@H](C#N)CN(C)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 57309172 BWVPJMUKXYHZIV-TVQRCGJNSA-N 278.739 2.262 30 40 CEEB CN(C(=O)c1cc2ccccc2oc1=O)C1(C#N)CCC1 58381106 WXZGDEGQHOINMG-UHFFFAOYSA-N 282.299 2.311 30 40 CEEB C=CCNCc1cc(Cl)c(OCC(=O)O)c(OCC)c1 62717109 NQPGGSVTYQRDGF-UHFFFAOYSA-N 299.754 2.478 30 40 CEEB CCc1nc([C@@H]2CCCN2c2ccc(C#N)cn2)no1 72279273 QQNJFSSLQGZMQT-NSHDSACASA-N 269.308 2.240 30 40 CEEB C=CCNC(=O)/C=C/c1cc(F)cc2c1OCOC2 14170045 HZYVSFQULOJEKR-ONEGZZNKSA-N 263.268 2.008 30 40 CEEB Cc1nc(C)n(C[C@H]2CCCN2Cc2ccc(C#N)cc2)n1 69454202 TWJRAKWQWXKNIH-QGZVFWFLSA-N 295.390 2.431 30 40 CEEB C=CCO[C@@H](C)C(=O)N1CCOc2cc(F)ccc21 78789561 GKQBXUKFBHMUPE-JTQLQIEISA-N 265.284 2.142 30 40 CEEB CC(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N 75104560 PQUNPLFYNABYCR-LBPRGKRZSA-N 295.383 2.004 30 40 CEEB C/N=c1\scc(C)n1/N=C/c1cccc(OC)c1OC 211076396 BFAKWSOLQJGURA-YOLTYTDCSA-N 291.376 2.288 30 40 CEEB CC(C)CNC(=S)N/N=C\c1ccc(N(C)C)cc1 35106899 IINKHOTUIHTFIQ-YBEGLDIGSA-N 278.425 2.207 30 40 CEEB N#Cc1ccccc1OCC(=O)Nc1ccccc1O 48392164 FXINBZQBVPRCPE-UHFFFAOYSA-N 268.272 2.281 30 40 CEEB COc1ccc2c(c1)C1(CC1)CN(c1cncc(C#N)n1)C2 333902325 ZMGSAQOTKGMBSP-UHFFFAOYSA-N 292.342 2.409 30 40 CEEB N#Cc1n[nH]nc1-c1ccc(OC(F)(F)F)cc1 5204083 GLNYPPNRVOBEBG-UHFFFAOYSA-N 254.171 2.242 30 40 CEEB Cc1c(N=C2C=CC(=O)C=C2)c(=O)n(-c2ccccc2)n1C 5002976 OBIVSSBPXGHUBC-UHFFFAOYSA-N 293.326 2.252 30 40 CEEB Cc1nc2ccccc2n1C1CN(c2nccnc2C#N)C1 1776008779 MWKCEIPSYWLXLX-UHFFFAOYSA-N 290.330 2.068 30 40 CEEB O=C(O)CCSC1=CC(=O)c2ccccc2C1=O 1560570 FSELXDDMIGSPLC-UHFFFAOYSA-N 262.286 2.157 30 40 CEEB C=CCOc1ccc(CN[C@H](CC)CO)cc1OC 6542135 SNHWFUGLMSWQCS-CYBMUJFWSA-N 265.353 2.121 30 40 CEEB O=C(c1ccc(Cl)cc1)N1CCC2(CC1)CO2 1403790 RNVFSIVMBJDAPT-UHFFFAOYSA-N 251.713 2.345 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]21 105298275 HPCDIHLTINGUQN-UEJIQHCSSA-N 288.372 2.074 30 40 CEEB Oc1ccc(/C=N/N=C(/S)Nc2cccnc2)c(O)c1 12599420 HYPZVKZERUOBFB-VIZOYTHASA-N 288.332 2.225 30 40 CEEB N#Cc1ccc(NC(=S)NC(=O)c2ccco2)cc1 3260587 UASIKNYJOFDVQD-UHFFFAOYSA-N 271.301 2.278 30 40 CEEB C=CCNC(=O)[C@H]1CC(=O)N(c2cccc(C(C)C)c2)C1 13012880 WEPSHKNMTNNRHS-AWEZNQCLSA-N 286.375 2.465 30 40 CEEB CCc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4106452 OAOSRUZSHSOQIL-FBCYGCLPSA-N 266.308 2.361 30 40 CEEB CC(C)c1nc(OCC(=O)O)c(C#N)c2c1CCCC2 13686910 FQRPCBDHDMSRAW-UHFFFAOYSA-N 274.320 2.419 30 40 CEEB CC(=O)N1CCC(=NOC(=O)c2ccccc2Cl)CC1 408604873 FPCKBQLBZSRADV-UHFFFAOYSA-N 294.738 2.495 30 40 CEEB CCCCOc1ccc(CCN/C(N)=N/C2CC2)cc1 66243504 IBNZPLNJDXXHNK-UHFFFAOYSA-N 275.396 2.475 30 40 CEEB CN(C(=O)c1ccc([N+](=O)[O-])s1)C1(C#N)CCC1 66336709 BBSANOBULDONKS-UHFFFAOYSA-N 265.294 2.175 30 40 CEEB C=CCNC(=O)NC[C@H](O)c1ccc2ccccc2c1 67454753 VXBQDXSKSVQHIU-HNNXBMFYSA-N 270.332 2.358 30 40 CEEB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC#N)C1=O 9596412 JKIDWYYSRPJIFD-INIZCTEOSA-N 279.299 2.130 30 40 CEEB COC[C@H](NC(=O)NCc1cccc(C#N)c1)c1ccco1 83897944 LJHDPDPPRHDABP-AWEZNQCLSA-N 299.330 2.338 30 40 CEEB CC[C@H](C)S(=O)(=O)/N=C(\O)c1cscc1C 97107170 UZXXKRITAMADLW-QMMMGPOBSA-N 261.368 2.489 30 40 CEEB COCCCNC(=O)c1c(C)oc(-n2cccc2)c1C#N 32738568 MRWJYGUBDYFCIQ-UHFFFAOYSA-N 287.319 2.017 30 40 CEEB C=CCNC(=O)CN1C(=O)CC(C)(C)c2ccccc21 96183232 JUZWEBKTVQQEKN-UHFFFAOYSA-N 272.348 2.003 30 40 CEEB C[C@@H]1CCC[C@@H](CO)N1Cc1ccc(F)c(C#N)c1 96499928 AUBWMVDGHZTKAM-RISCZKNCSA-N 262.328 2.433 30 40 CEEB NC(=O)C(C(=O)/C=C/c1ccccc1)=C1SCCS1 3342782 NAGQWZHJDYNJPE-VOTSOKGWSA-N 291.397 2.446 30 40 CEEB biogenic C/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(C)C 17160315 ZDWSGHGRAVPXGS-QBFSEMIESA-N 254.355 2.305 30 40 CEEB C/C(CCC(=O)O)=N/Nc1ccc(C(=O)O)cc1 4683335 XIOOXVJWYYRFAM-JYRVWZFOSA-N 250.254 2.037 30 40 CEEB O=C1CSCC2=C1C(=O)C[C@@H]1c3ccccc3CCN21 141850 ZBLAEIAEYYRZCO-GFCCVEGCSA-N 285.368 2.129 30 40 CEEB CN1CCN(c2ccc(N=[N+]=[N-])cc2[N+](=O)[O-])CC1 1857793728 XKPCPQQOUHNXNP-UHFFFAOYSA-N 262.273 2.288 30 40 CEEB CCCCCCCCOC(=O)[C@H](C)OC(=O)[C@H](C)O 1576852 SIXCXGVWPHALCS-RYUDHWBXSA-N 274.357 2.203 30 40 CEEB Cc1cc(C)c(C)c(S(=O)(=O)N(C)CCC#N)c1C 3250000 CFQZDLINXAJWTC-UHFFFAOYSA-N 280.393 2.454 30 40 CEEB CC/C(C)=N/Nc1ccc(S(=O)(=O)N(CC)CC)cn1 7778405 AQKLWAOHAIRKTQ-RVDMUPIBSA-N 298.412 2.310 30 40 CEEB CCCSC1=C(C(=O)OCC)C(C)(C)[C@H](C#N)C(=O)N1 102413801 OZLIVPIPCFTKPQ-SECBINFHSA-N 296.392 2.200 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1ccco1)CCO2 107720670 MLOZZLFVHSIPRU-KFWWJZLASA-N 263.337 2.214 30 40 CEEB CC(C)n1nnnc1SCCOc1cccc(C#N)c1 53633888 RSCLGKTZCOLPOQ-UHFFFAOYSA-N 289.364 2.297 30 40 CEEB Cc1cc(NC(=O)[C@@H](C)N(C)Cc2cccc(C#N)c2)on1 26329518 KCCOMJFBKFDVGZ-GFCCVEGCSA-N 298.346 2.314 30 40 CEEB Cc1n[nH]c(C)c1CNC(=O)Nc1cccc(C#N)c1 58316776 GLYQBCVGKZPDAG-UHFFFAOYSA-N 269.308 2.220 30 40 CEEB N#Cc1ccc(/C=C/c2cnc(N3CCOCC3)s2)nc1 171045894 PMGNSRIGLGYWLE-ONEGZZNKSA-N 298.371 2.417 30 40 CEEB COC(=O)c1ccc(/C=C2\COc3ccccc3C2=O)[nH]1 72312340 QBAXDXGILUEPNJ-CSKARUKUSA-N 283.283 2.460 30 40 CEEB N#Cc1ccc(N2CCN(Cc3cccc(F)c3)CC2)nc1 71821786 QMUXDSWYZQZBGT-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB N#Cc1cccc(C(=O)NCC2(O)CCCCCC2)c1 71911495 RZRBFJFJSWDTIM-UHFFFAOYSA-N 272.348 2.373 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N[C@H](C)CCc1cccc(F)c1 95439702 PPBBLDZSBOEISQ-RISCZKNCSA-N 298.383 2.368 30 40 CEEB C=CCNc1ncc(C(=O)N[C@H]2CCCC[C@@H]2CO)s1 95996105 ROUPUMWWSZRNSS-MNOVXSKESA-N 295.408 2.022 30 40 CEEB Cn1nc(OCc2ccc(Cl)cc2)c(C#N)c1N 225829435 MDUXJFKQEJILRZ-UHFFFAOYSA-N 262.700 2.106 30 40 CEEB N#CC1(C(=O)NC[C@]2(O)CCCc3ccccc32)CCCC1 96427013 UHLJQSDKNWXHCY-GOSISDBHSA-N 298.386 2.411 30 40 CEEB C=CC[C@H](C)NC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 97378507 PJDNTBWIKHJFEJ-UHTWSYAYSA-N 252.358 2.208 30 40 CEEB CNC(=O)C1CCC(Nc2cccc(F)c2C#N)CC1 49469544 NLZWUBWEYIGENV-UHFFFAOYSA-N 275.327 2.414 30 40 CEEB C=C(C)CNC(=O)NCCc1ccc(-n2cccn2)cc1 156404974 CWYNHMALXDJGCG-UHFFFAOYSA-N 284.363 2.290 30 40 CEEB c1ccc2cc(OC[C@@H]3CO3)c(OC[C@@H]3CO3)cc2c1 1575034 MPYZUNNAXVBHDC-KBPBESRZSA-N 272.300 2.395 30 40 CEEB N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=S 17921013 FMBYXNZAJIVYRV-JXAWBTAJSA-N 278.340 2.124 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccsc1)n1ncnc1N2 18195919 GIZWCEIDQAEPLF-LBPRGKRZSA-N 272.333 2.362 30 40 CEEB N#Cc1c(N)n(C[C@H]2CCCO2)c2nc3ccccc3nc12 2653475 FCQFQHMXZXTQMH-SNVBAGLBSA-N 293.330 2.217 30 40 CEEB CN(/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1 4830933 NHWTWEYSQOWHTN-GDNBJRDFSA-N 256.265 2.460 30 40 CEEB C[C@@H]1C(=O)C[C@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N 520488 DYKZSSLXMQCSSL-TZMCWYRMSA-N 288.310 2.446 30 40 CEEB CCCCc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2 3156451 QJBMUSYFKJURDL-UHFFFAOYSA-N 260.337 2.440 30 40 CEEB biogenic CN(CC(=O)N(C)C(C)(C)C#N)c1ccccc1F 58315364 GFWGCSKALYIPTO-UHFFFAOYSA-N 263.316 2.022 30 40 CEEB N#Cc1cccc(Cn2cnc3sccc3c2=O)c1 7495268 WPQHITQDPCXWHN-UHFFFAOYSA-N 267.313 2.378 30 40 CEEB C=C(Cl)CN1CCC(OC[C@H]2CCCO2)CC1 83690216 BSURFKJEASCNAZ-CYBMUJFWSA-N 259.777 2.399 30 40 CEEB C=CCN(C)C(=O)Nc1ccc(C(C)(C)C(N)=O)cc1 225422338 WNDSFPWGERKJKV-UHFFFAOYSA-N 275.352 2.099 30 40 CEEB C=C(C)CN(CC)C(=O)c1cccc(S(C)(=O)=O)c1 55206378 YGLQGNQFPBFVOD-UHFFFAOYSA-N 281.377 2.128 30 40 CEEB N#Cc1cccnc1N1CCCN(Cc2cccnc2)CC1 71824873 NMYGXYJCVQKCQC-UHFFFAOYSA-N 293.374 2.061 30 40 CEEB CSC(=N\N=C\c1cccs1)/N=C/N(C)C 100010734 QEZFOERBFFMZGZ-OBWNAAHBSA-N 254.384 2.391 30 40 CEEB CC1(C)OB(C2=CC[C@@H](S(C)(=O)=O)CC2)OC1(C)C 202596876 SRPUOWRTMIEPTA-LLVKDONJSA-N 286.202 2.141 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC(CO)CC1 71386240 XZKRDTHCKRCEJN-UHFFFAOYSA-N 267.332 2.315 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc1 49235 CRHXIZRVMKNXJI-NMWPEEMBSA-N 290.322 2.260 30 40 CEEB CC(C)[C@H](C=O)C(O)(C(F)(F)F)C(F)(F)F 1639068 OJZOHRDXAXKWNF-YFKPBYRVSA-N 252.154 2.313 30 40 CEEB CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(C#N)cc1 8699158 LHQRGJCTILOATO-NSHDSACASA-N 276.292 2.209 30 40 CEEB Cc1cccc(OCC(=O)N[C@@](C)(C#N)C2CC2)c1F 97053695 GEDDWRSZRLGMHZ-HNNXBMFYSA-N 276.311 2.321 30 40 CEEB COCc1cc(C)n(Cc2ccccc2)c(=O)c1C#N 59369458 QNSPWDKAMBTNLS-UHFFFAOYSA-N 268.316 2.223 30 40 CEEB CC1(C)O[C@H]2C(=O)C=C(COCc3ccccc3)[C@H]2O1 1588834 IMMAKCSFQZGDHG-CABCVRRESA-N 274.316 2.232 30 40 CEEB C=C(Cl)COC(=O)c1ccc(N2CCOCC2)cc1 58386679 DSVQWPWLMVBSRJ-UHFFFAOYSA-N 281.739 2.433 30 40 CEEB C=C(C)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 29226821 QTGSHXFLMNKTKM-UHFFFAOYSA-N 272.352 2.122 30 40 CEEB CC(=O)C1=C(C)NC(=O)N[C@H]1/C=C\c1ccccc1 16809831 MVHFVTXGXFBZDC-YXVBKTCISA-N 256.305 2.244 30 40 CEEB C=CCNC(=O)CN1CCn2cccc2[C@@H]1c1ccccc1 96840005 FWISWRQDRLLDTN-SFHVURJKSA-N 295.386 2.195 30 40 CEEB CCCN(CC#N)C(=O)[C@@H]1CSc2ccccc2O1 95957725 QAZWDGLZNHAFFS-LBPRGKRZSA-N 276.361 2.302 30 40 CEEB O=S(=O)(O)c1ccc(O)c(/C=N\c2ccccc2)c1 25667118 RRAFKHOGALZCAC-ZROIWOOFSA-N 277.301 2.390 30 40 CEEB CSc1ccc(O[C@H](C)C(=O)NC[C@H](C)C#N)cc1 76998120 UGFZPLNSKACWPL-GHMZBOCLSA-N 278.377 2.452 30 40 CEEB C=CCOc1c(OCC)cc([N+](=O)[O-])cc1C(=O)O 225282769 HFPNMXBFKIONQR-UHFFFAOYSA-N 267.237 2.257 30 40 CEEB O=S(=O)(OCCF)c1ccc(C(F)(F)F)cc1 199760086 LGVQEYXGWHHEKN-UHFFFAOYSA-N 272.219 2.380 30 40 CEEB C=CCNC(=O)CN[C@H](C)c1cc(C)c(F)c(C)c1 195550009 BVEWELGZQXRVAQ-GFCCVEGCSA-N 264.344 2.395 30 40 CEEB Cc1ccn(CCc2ccc3c(c2)CCO3)c(=O)c1C#N 97103799 RBOYXUUCDGSOJS-UHFFFAOYSA-N 280.327 2.206 30 40 CEEB C[C@H](O)[C@H](C)SCCOc1cccc(C#N)c1 96430276 GXRUSBWZEOJFLZ-QWRGUYRKSA-N 251.351 2.440 30 40 CEEB C=CCNc1nn(-c2ccc(C)c(C)c2)nc1C(=O)O 256046268 DVZZZRGMEYMSQT-UHFFFAOYSA-N 272.308 2.180 30 40 CEEB N#CCCN(CC1CC1)C(=O)Cc1cccc(O)c1 88406928 WNOVUCSWKRHEFC-UHFFFAOYSA-N 258.321 2.087 30 40 CEEB CCC[C@@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N/O)C1 5731884 IJSMKMQPDLPVSD-TYWFYJFCSA-N 258.318 2.203 30 40 CEEB CC(=O)C[C@]1(O)C(=O)C(C(C)(C)C)=C[C@]2(C(C)(C)C)O[C@H]12 5601986 JJCZKJBRIRQAIK-COXVUDFISA-N 294.391 2.436 30 40 CEEB CC(C)CN1C[C@H](C(=O)Nc2ccc(C#N)cc2)CC1=O 29778208 AOEWNAPCXHHTGW-CYBMUJFWSA-N 285.347 2.001 30 40 CEEB O=S(=O)(/N=C(\O)c1cccs1)c1ccccc1 46708574 FQBOWYMOCKCNPM-UHFFFAOYSA-N 267.331 2.442 30 40 CEEB Cc1cccc(N/N=C(\C=O)C(=O)c2ccco2)c1 1382648 SPHPZCXESHWCTQ-FOWTUZBSSA-N 256.261 2.438 30 40 CEEB N#Cc1ccc(NCCNC(=O)C2CCCCC2)nc1 24985166 GYGLOZYCFIDYIN-UHFFFAOYSA-N 272.352 2.062 30 40 CEEB O=C1N[C@@H](c2cccnc2)C(C(=O)c2cccs2)=C1O 1432114 GMLHXZOVGAEPHE-NSHDSACASA-N 286.312 2.009 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 58265318 CALPVYJTJTXJLU-QWHCGFSZSA-N 285.347 2.334 30 40 CEEB CN(CC(=O)N[C@](C)(C#N)C1CC1)C1CCCCCC1 29166567 JGYZOOKLTAPANL-MRXNPFEDSA-N 277.412 2.449 30 40 CEEB CCOc1ccc(CCC(=O)N[C@@H](C#N)CC)cc1 69417640 HMLRRRPQDSAFGK-CYBMUJFWSA-N 260.337 2.436 30 40 CEEB O=C1Nc2ccccc2/C1=N\NCc1ccccc1 13576130 WDVBWLLLRAUTHJ-UHFFFAOYSA-N 251.289 2.133 30 40 CEEB COc1ccc(/C(O)=N/S(=O)(=O)C2CCCCC2)cn1 49513391 HJCYJCFFIWGTGJ-UHFFFAOYSA-N 298.364 2.057 30 40 CEEB Cc1ccsc1/C=C/c1n[nH]c(=O)c(C#N)c1C 7324791 ZBKAJRKKNRDQIK-ONEGZZNKSA-N 257.318 2.490 30 40 CEEB CCc1nc(CC/N=C(/N)NCc2ccccc2)cs1 96465755 QMGPPIOUNZPXKE-UHFFFAOYSA-N 288.420 2.353 30 40 CEEB C=CCCC(=O)Nc1ccc(-n2ccc(C(=O)O)n2)cc1 97018585 IFPDAXTWSQRGIM-UHFFFAOYSA-N 285.303 2.475 30 40 CEEB C#CC[C@H](OC(=O)c1ccnc(N(C)C)c1)c1ccccn1 97164133 RSYCVUMLRRCAFJ-HNNXBMFYSA-N 295.342 2.464 30 40 CEEB Cn1cc([C@H]2OCC[C@@H]2CNCC(C)(C)CCC#N)cn1 84325862 FSAZWMFHTPYIRR-HIFRSBDPSA-N 290.411 2.417 30 40 CEEB C=CCN(CCO)C(=O)N[C@H]1C[C@@H]1C1CCCCC1 84638119 DSGKCWVHJBFTCQ-KGLIPLIRSA-N 266.385 2.145 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@H](Oc2cc(C#N)ccn2)C1 72203611 XGCSOXAIYBYYCV-GFCCVEGCSA-N 289.335 2.341 30 40 CEEB C=CCn1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225837479 KOATYVMEQJDYHH-UHFFFAOYSA-N 284.319 2.111 30 40 CEEB CCOc1ccccc1O[C@H]1CCC[C@H]1NC(=O)CC#N 195567483 QESLWPZTMSABNR-OLZOCXBDSA-N 288.347 2.415 30 40 CEEB CCOc1ccc(C(=O)/C=C(\O)C(=O)OC)c(OCC)c1 100010649 MSUYMBAUHLZGPK-LCYFTJDESA-N 294.303 2.282 30 40 CEEB COC(=O)C(=O)[C@H](C#N)c1c(Cl)cccc1Cl 1616311 QEMMPKFGNJOGLX-ZCFIWIBFSA-N 272.087 2.343 30 40 CEEB Cc1ccc(/C=N/N2C(=O)CSC2=S)cc1 1711081 YMFADGUJOUIOEW-WUXMJOGZSA-N 250.348 2.189 30 40 CEEB COc1cc(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)ncn1 4595661 KTFXKZYTUPVOLM-CXUHLZMHSA-N 287.279 2.230 30 40 CEEB N#Cc1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 236444817 QSSVVZABEMEAEW-TXFQPVFDSA-N 282.299 2.020 30 40 CEEB C=CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(C)cc1 4934544 UUZXEQQTMVQUEJ-AWEZNQCLSA-N 287.363 2.294 30 40 CEEB O=C(/C=C/c1ccco1)NCC#Cc1ccccc1 32902562 MROIZJYEARAFJJ-ZHACJKMWSA-N 251.285 2.461 30 40 CEEB CCc1c(C)sc(NC(=O)/C=C/C(=O)O)c1C#N 2741628 HRRWCZVHMWVYRF-SNAWJCMRSA-N 264.306 2.070 30 40 CEEB CC(=O)Nc1ccc(/C=C/C(=O)N(C)[C@H](C)CC#N)cc1 71799973 DOISYPXIWRRCKO-UVMWJGKXSA-N 285.347 2.419 30 40 CEEB CC[C@H]1CCCCN1CC(=O)N[C@](C)(C#N)C1CC1 105885082 WODHXFZLRWGYJF-DZGCQCFKSA-N 263.385 2.059 30 40 CEEB CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N(C)CC#N 96430794 ZSGOTJOEQZQQDE-XQQFMLRXSA-N 252.358 2.342 30 40 CEEB C=CCNC(=O)Nc1ccc(OCC(F)(F)F)nc1 47605248 NXCOVRDCOGJBMU-UHFFFAOYSA-N 275.230 2.330 30 40 CEEB CCN(CCC#N)CN1C(=O)OC[C@@H]1Cc1ccccc1 69921286 ZGWQRJATOCGMCT-HNNXBMFYSA-N 287.363 2.243 30 40 CEEB CC(C)CC(=O)Nc1cccc(C/N=C(/N)NC(C)C)c1 69893296 ADYFKBQAUFUBDJ-UHFFFAOYSA-N 290.411 2.484 30 40 CEEB N#Cc1cccc(COc2cccnc2[N+](=O)[O-])c1 7045162 ATSLWTXOGWNYTJ-UHFFFAOYSA-N 255.233 2.440 30 40 CEEB N#Cc1ccccc1Oc1ncc(C(N)=O)cc1Cl 68622224 KJQNZJAFOWZXPL-UHFFFAOYSA-N 273.679 2.498 30 40 CEEB C#CCOc1cc(F)ccc1N[C@H]1CCN(C2CC2)C1=O 81159882 HYJSTKSKDDWKNN-AWEZNQCLSA-N 288.322 2.013 30 40 CEEB C=C[C@@H]1CCCCN1CCCN1CCN(C(C)C)CC1 225724079 KUXZOZIOFDEKIP-QGZVFWFLSA-N 279.472 2.443 30 40 CEEB CN(CC#CCNC(=O)C(C)(C)C)Cc1ccccc1 75165105 QMKPVYZDCOTTLB-UHFFFAOYSA-N 272.392 2.284 30 40 CEEB COc1ccc(CC/N=C2/CCCN2C)cc1OC 100378169 WRJDCGFHAICFLO-NXVVXOECSA-N 262.353 2.370 30 40 CEEB in-man Cc1nn(-c2ccccc2)c(Cl)c1Cn1cnc(C#N)n1 21915060 IODJTYILUQKGRU-UHFFFAOYSA-N 298.737 2.346 30 40 CEEB C#CCOc1cc(F)ccc1NC(=O)N1CCCC1 76081869 UGUNLKXBSUMVMF-UHFFFAOYSA-N 262.284 2.465 30 40 CEEB Cc1[nH]c2ccccc2c1C(=O)C(=O)O[C@@H](C)C#N 47771365 WZZPKBSIWMIGON-QMMMGPOBSA-N 256.261 2.114 30 40 CEEB CC(C)[C@H](C#N)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1 58428980 ACXCQXAYHYXHOK-CABCVRRESA-N 275.396 2.035 30 40 CEEB C=CCn1cnnc1SCc1ccc(C(=O)OC)o1 48343926 SSGOKFMSTGAKPF-UHFFFAOYSA-N 279.321 2.136 30 40 CEEB Cc1nn(-c2ncnc3sc(C)c(C)c23)c(N)c1C#N 19797001 RSJCBJBTMMYECC-UHFFFAOYSA-N 284.348 2.256 30 40 CEEB Cc1n[nH]c(N/N=C/c2ccc(Cl)c(Cl)c2)nc1=O 6507598 RTZOYNKSMDKTBE-LHHJGKSTSA-N 298.133 2.226 30 40 CEEB CCn1cc(/C(C)=N/Nc2cccc(C(=O)O)c2)cn1 65996986 KVEYXRDNVGZGEH-MHWRWJLKSA-N 272.308 2.437 30 40 CEEB CN1C(=S)S[C@@H](/[N+]([O-])=C/c2ccc(O)cc2)C1(C)C 4785478 AUEVXCXINKBHRK-SHLUWWQESA-N 296.417 2.390 30 40 CEEB CCNc1nc(NCC)nc(N/N=C2/C[C@@H]3C=CC[C@H]23)n1 96708561 GIZRZPZBPVKERL-HKZWAYNWSA-N 287.371 2.099 30 40 CEEB C#CCNC(=O)[C@@H](C)Sc1cc(F)ccc1F 26996771 DLRVUNZEVSCLTB-MRVPVSSYSA-N 255.289 2.195 30 40 CEEB C=C(Br)CNC(=O)Nc1ccccn1 13281498 SNZCOKLMHWJCJC-UHFFFAOYSA-N 256.103 2.112 30 40 CEEB N#Cc1c(N)nc(S)c(C#N)c1-c1ccc(O)cc1 501434 UJWXUGXBGLROBI-UHFFFAOYSA-N 268.301 2.068 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccn1)c1c(O)n[nH]c1N2 18195482 SOMXTQQOJXWTOZ-GFCCVEGCSA-N 282.303 2.075 30 40 CEEB CCCCCCCCCCCC(=O)N[C@H](CO)C(=O)O 100951872 XGFQVJQXCLZRFH-CYBMUJFWSA-N 287.400 2.469 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(F)c1 102594675 GSYGYFNZPYDHBO-STQMWFEESA-N 284.290 2.149 30 40 CEEB N#CCC[C@H](C#N)CN1C(=O)CC2(CCCCC2)C1=O 24101986 PGVRMKBSDWKOQH-GFCCVEGCSA-N 273.336 2.139 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1F 57355218 ZUJZNTIIQIKWLE-IUODEOHRSA-N 290.338 2.037 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccco1)c1c(O)n[nH]c1N2 18200375 JWUHBDUUCVOLQM-NSHDSACASA-N 271.276 2.273 30 40 CEEB C=CCOc1ccc(NC(=O)C(=O)N[C@H](C)CC)cc1 6933897 HQQAVANNCRHNOH-LLVKDONJSA-N 276.336 2.105 30 40 CEEB CC/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 7576240 GBBMACKYWNSNFT-ZWNMCFTASA-N 272.304 2.395 30 40 CEEB C=CCN1CCC(NC2Cc3ccccc3C2)CC1 95422048 UKAZMKHVKVUZSL-UHFFFAOYSA-N 256.393 2.394 30 40 CEEB COC(=O)[C@@H](N[C@H](C)CSC)c1cccc(C#N)c1 83031821 HSCUXJDAKJNFNF-MFKMUULPSA-N 278.377 2.113 30 40 CEEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1ccccc1F 96532105 RMHXELTWMPRDCS-UHFFFAOYSA-N 296.348 2.412 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 250046496 CMDIBQOAAFSIKG-OJFNHCPVSA-N 290.322 2.116 30 40 CEEB Cc1ccc(N(C)C)cc1B1OC(C)(C)C(C)(C)O1 694942376 IVZBICYRAMZYSB-UHFFFAOYSA-N 261.174 2.360 30 40 CEEB COc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cn1 5141368 XXVYWFBEVMZBQI-OVCLIPMQSA-N 272.264 2.444 30 40 CEEB CNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1 5412918 AIQSNDYMLADLSU-WLRTZDKTSA-N 262.165 2.421 30 40 CEEB C/C(O)=N/S(=O)(=O)c1ccc2sc(C)nc2c1 1711796 RAPPRYUIQZDLTP-UHFFFAOYSA-N 270.335 2.270 30 40 CEEB CO/N=C1/CC(C)(C)Cc2nc(NC(C)=O)sc21 5519485 BVQYCYMGPGXUOA-DHDCSXOGSA-N 267.354 2.424 30 40 CEEB C#CCNC(=O)N(C)Cc1ccccc1OC(F)(F)F 40498078 DVALTOOVNSTYHE-UHFFFAOYSA-N 286.253 2.360 30 40 CEEB N#Cc1ccc(NCCNc2ccc([N+](=O)[O-])cc2)nc1 24528690 HRKNEEYEDBAXQK-UHFFFAOYSA-N 283.291 2.385 30 40 CEEB CCCCc1nnc(/N=C(\O)c2ccc(=O)[nH]c2)s1 24985088 OKDAMKDBTZRBOV-UHFFFAOYSA-N 278.337 2.205 30 40 CEEB CCOC(=O)CCCOc1ccc(C#N)cc1OC 57863409 SSULYJTVUKRGKW-UHFFFAOYSA-N 263.293 2.289 30 40 CEEB N#Cc1ccc(CN(CC(N)=O)Cc2cccc(F)c2)cc1 71822571 ZFURRYIXGDPUQN-UHFFFAOYSA-N 297.333 2.185 30 40 CEEB CCc1nc(CSc2nnc(C)c(C)c2C#N)no1 96500560 GDHUREYTZXUMGT-UHFFFAOYSA-N 275.337 2.203 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1 6210553 WKZSPSONGDXERN-UHFFFAOYSA-N 298.327 2.235 30 40 CEEB N#Cc1ccc(OCC(=O)NCc2ccco2)c(Cl)c1 7855928 FQOXHQKTWGHMNO-UHFFFAOYSA-N 290.706 2.500 30 40 CEEB C[C@H](Cc1ccco1)Nc1ncnc2c1cnn2CCC#N 97199858 WUFHTBJYQPFLLW-LLVKDONJSA-N 296.334 2.376 30 40 CEEB CCn1nc(OCc2cccc(C)c2)c(C#N)c1N 225830101 GTNJEUXZEFESCH-UHFFFAOYSA-N 256.309 2.244 30 40 CEEB C=CCN(C)C(=O)Nc1ccccc1N1CCN(C)CC1 195570917 MIOZHBKOIPVIPH-UHFFFAOYSA-N 288.395 2.088 30 40 CEEB CC1=C/C(=N\OC(=O)Cc2ccccc2)C=CC1=O 5232142 UPNUNBNKNFCIFD-SSZFMOIBSA-N 255.273 2.214 30 40 CEEB COc1cc(/C=N\O)cc(Br)c1OC 13113925 OCNSTQXEEIHAAC-WZUFQYTHSA-N 260.087 2.274 30 40 CEEB COc1ccc(Cl)cc1/C=C\C=N\OCC(=O)O 16920278 NFEYJOIVLJEYDK-ROCRGOPSSA-N 269.684 2.449 30 40 CEEB COc1ccc(-c2ncn(CCC#N)c2[N+](=O)[O-])cc1 2066626 YVAWBRCPWIJMMH-UHFFFAOYSA-N 272.264 2.381 30 40 CEEB CCCN1C(=O)/C(=C/c2ccc(C#N)cc2)NC1=S 105001291 BLKFKXWKQNHTHQ-WQLSENKSSA-N 271.345 2.026 30 40 CEEB C=CCN/C(=N/C)NCc1csc(C(C)(C)C)n1 84284798 ZECZHVMRDUGZSA-UHFFFAOYSA-N 266.414 2.292 30 40 CEEB C#CCNC(=O)c1c2c(nc3ccccc13)CCCC2 12928298 OYMRJQWUDXVKGE-UHFFFAOYSA-N 264.328 2.477 30 40 CEEB N#CCCSCc1ccc(OCC(=O)O)cc1 4337442 MPXGTRJGAYLEEY-UHFFFAOYSA-N 251.307 2.297 30 40 CEEB COc1ccc(/C(N)=N/OC(=O)C2CCCCC2)cc1 4576842 FLPZHWQVYNBSMC-UHFFFAOYSA-N 276.336 2.439 30 40 CEEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccncc1 8231575 LBEJUIHUALNXLH-NSHDSACASA-N 251.289 2.444 30 40 CEEB O=C(CO/N=C/c1ccco1)Nc1cccc(F)c1 9453327 GNUGFVBCSMTATL-OVCLIPMQSA-N 262.240 2.408 30 40 CEEB N#Cc1ccc(NCC#Cc2ccccn2)c([N+](=O)[O-])c1 95455217 YKZBTYPXCMYOOC-UHFFFAOYSA-N 278.271 2.325 30 40 CEEB C#CCOC(=O)c1cccc(OCc2cccnc2)c1 73089613 CJIGEKGHRZSHSK-UHFFFAOYSA-N 267.284 2.451 30 40 CEEB C#CCOC(=O)c1ccc(OC)c(-n2cccc2)c1 226244713 WOFHUDGDMHGYPI-UHFFFAOYSA-N 255.273 2.276 30 40 CEEB C=C(Br)CNC(=O)N1CCS[C@@H](C)[C@@H]1C 95960277 PQUMBPRXZKVLGV-IUCAKERBSA-N 293.230 2.430 30 40 CEEB NC(=O)COc1ccc(/C=N/c2ccc(O)cc2)cc1 166330112 IUEKLNRKBIIKFW-RQZCQDPDSA-N 270.288 2.007 30 40 CEEB CC(C)=C1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O 13326863 TXIKNNOOLCGADE-MXYBEHONSA-N 252.354 2.214 30 40 CEEB endogenous,in-man Cc1cnc(C(=O)OCc2ccc(C#N)cc2)cn1 3442812 SQZHPPZEZRZPEC-UHFFFAOYSA-N 253.261 2.014 30 40 CEEB C#CCOC[C@H]1CCCN(C(=O)/C=C/c2ccco2)C1 49031614 GSEGKYAQBLVVEN-NPQIQWPPSA-N 273.332 2.181 30 40 CEEB N#Cc1ccc(C(=O)NCC[C@@H](O)c2cccs2)cc1 77113306 LAGKVGXOEIKTIA-CYBMUJFWSA-N 286.356 2.473 30 40 CEEB COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1O 62469 VZQNNVCOOOWFED-RQZCQDPDSA-N 296.282 2.031 30 40 CEEB COCCN[C@@H](C#N)c1cccc(Br)c1 20176167 QZRFCONPMPAMNQ-NSHDSACASA-N 269.142 2.250 30 40 CEEB Oc1ccc(/C=N/NC(=S)Nc2ccccc2)c(O)c1 478457 DQHWPCQJQSIHFT-OQLLNIDSSA-N 287.344 2.418 30 40 CEEB C=CCNC(=O)NC(=O)CN(CC)c1ccc(C)cc1C 54349743 JVYZKVQUFQSONZ-UHFFFAOYSA-N 289.379 2.142 30 40 CEEB CN(C[C@@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 106819613 SIDVVADAXWXGBL-ZIAGYGMSSA-N 285.347 2.202 30 40 CEEB C[C@@H]1CCC[C@H](CO)N1Cc1cc(F)ccc1C#N 97050841 OMSFVLJNTZNLNM-IAQYHMDHSA-N 262.328 2.433 30 40 CEEB Cc1noc(C)c1COC(=O)COc1ccc(C#N)cc1 3319320 YRKYHEYXQVXAFA-UHFFFAOYSA-N 286.287 2.285 30 40 CEEB COC(=O)c1ccc(/C=C/C(=O)N(C)C2(C#N)CCC2)cc1 58323871 UPDSHRWAOBHHIX-RMKNXTFCSA-N 298.342 2.391 30 40 CEEB CCOc1ccccc1Cn1nc(C)c(C)c(C#N)c1=O 12766396 ANZCTLJSZWRQDN-UHFFFAOYSA-N 283.331 2.179 30 40 CEEB N#Cc1cccnc1NCCNc1ncnc2ccccc12 48346033 KTEZWOIUXUQRDS-UHFFFAOYSA-N 290.330 2.420 30 40 CEEB C=CCOc1cccc(NC(=S)NCCOC)c1 63790976 KLJRGIRLJSEJDY-UHFFFAOYSA-N 266.366 2.184 30 40 CEEB CCCNC(=O)c1cccc(CN/C(N)=N/[C@H](C)CC)c1 69583654 QGSCYHCROLZPFF-GFCCVEGCSA-N 290.411 2.029 30 40 CEEB CCCN1CCC(CN/C(=N\C)NCc2ccco2)CC1 75582788 QDXHZRPGYPLHCQ-UHFFFAOYSA-N 292.427 2.067 30 40 CEEB COC(=O)c1sccc1CN(CC#N)C1CC1 88500880 CSBRESIMMOTELA-UHFFFAOYSA-N 250.323 2.023 30 40 CEEB N#Cc1ccc(NCC2(CCO)CCOCC2)c(F)c1 80606167 NEXRQCWCZFWIMQ-UHFFFAOYSA-N 278.327 2.288 30 40 CEEB Cn1cc(C(=O)N2CCc3c(C#N)cccc32)c(C2CC2)n1 333807770 ZMDYPUCSNFUZCU-UHFFFAOYSA-N 292.342 2.372 30 40 CEEB CC(C)OCCCNC(=O)NCc1cc(C#N)ccc1F 96437513 XFCPHOZLEVGISE-UHFFFAOYSA-N 293.342 2.312 30 40 CEEB C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccc(F)cc1O 281341920 JXAKGAPPIRMMKB-QMTHXVAHSA-N 279.311 2.242 30 40 CEEB CCNC(=S)N/N=C/c1ccc(OC)c(Cl)c1 6205747 NONRFFHOLGOTLF-VGOFMYFVSA-N 271.773 2.167 30 40 CEEB CCCCCCC[C@@H](O)Cn1cnc2c(N)ncnc21 3040755 UTBQYQQFPFQFKC-LLVKDONJSA-N 277.372 2.130 30 40 CEEB CCCOc1ccc(/C=N\NC(N)=S)cc1OCC 56663359 LOERMGDPHWCBRL-DHDCSXOGSA-N 281.381 2.041 30 40 CEEB CCCN(CCC)c1nc(N)c(C#N)c(CC#N)c1C#N 12532080 TVURVHGOPCCBDD-UHFFFAOYSA-N 282.351 2.100 30 40 CEEB O=[SH](=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100503426 DEYRYUICBQQZQU-UHFFFAOYSA-N 284.099 2.024 30 40 CEEB N#Cc1ccc(C(F)(F)F)c(NCCc2nc[nH]n2)c1 97096893 FEFQLJAQCZKNGM-UHFFFAOYSA-N 281.241 2.350 30 40 CEEB CCc1ccc([C@H]2CCCCCN2CC(=O)NCC#N)o1 71916191 SSHUBSVJAVBDNU-CQSZACIVSA-N 289.379 2.399 30 40 CEEB Cc1nn(C)c(C)c1C(=O)Nc1cccc(C#N)c1 20216115 LZFJTGRYDBHUAY-UHFFFAOYSA-N 254.293 2.161 30 40 CEEB N#Cc1ccc(C(=O)NC[C@](O)(c2ccco2)C2CC2)cc1 75154868 KLYLIFLOKDUIAY-QGZVFWFLSA-N 296.326 2.179 30 40 CEEB Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CCN1CCCC1 218783630 OFVANCJPJVDRTH-AWEZNQCLSA-N 283.375 2.435 30 40 CEEB C[C@@H](NCCCC#N)c1ccc(-n2ccnn2)cc1 97230808 AIHCUVAVXYXYNW-GFCCVEGCSA-N 255.325 2.222 30 40 CEEB C=C(C)CN[C@@](C)(C(N)=O)c1cccc(Cl)c1 96455923 IARYXGKEGPKGOY-CYBMUJFWSA-N 252.745 2.206 30 40 CEEB CC(C)CCN1CCN(C(=O)c2ccc(C#N)cc2)CC1 47294707 HDLOOIRYKNGOBX-UHFFFAOYSA-N 285.391 2.362 30 40 CEEB N#Cc1ccc(N2CCCN(c3nccs3)CC2)nc1 49125703 LWBWWHNAKISVDF-UHFFFAOYSA-N 285.376 2.126 30 40 CEEB Cn1ncc2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c21 575631120 ZLQPQTBAWHHOAM-UHFFFAOYSA-N 276.120 2.012 30 40 CEEB CC(C)N(CCC#N)C(=O)c1c[nH]c2ccccc2c1=O 5643834 UTUVVGYJOSDVIH-UHFFFAOYSA-N 283.331 2.292 30 40 CEEB Cc1ccc(/C(N)=N/OCC(=O)Nc2ccccc2)cc1 40466397 PRJVKQDNHWEKCM-UHFFFAOYSA-N 283.331 2.271 30 40 CEEB C#CC[C@H](C)NC(=O)Nc1ccc(NC(=O)OC)cc1 97010103 MJRWQKUQOLWZEJ-JTQLQIEISA-N 275.308 2.398 30 40 CEEB CN(CC#N)[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1=O 97045686 XVJMIWPPHKPDKB-GFCCVEGCSA-N 281.718 2.040 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]21 105298283 HPCDIHLTINGUQN-NHWAOYHGSA-N 288.372 2.074 30 40 CEEB CC(C)CCN(CCC(C)C)C(=O)Cn1cnc(C#N)n1 58532504 NIJFOLMMPKBXOM-UHFFFAOYSA-N 291.399 2.071 30 40 CEEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(Cl)cc1Cl 3946787 AASLHXJOACNOIN-LHHJGKSTSA-N 298.133 2.226 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/CCc2ccccc2)n1 13543931 DUEVNRVNYLKDSP-OQLLNIDSSA-N 256.309 2.109 30 40 CEEB CCCCOc1ncccc1C/N=C(/NC)NC1CC1 65503399 IHWLKQQVNBEIPL-UHFFFAOYSA-N 276.384 2.088 30 40 CEEB Cn1cc([C@@H]2CCCN2C(=O)c2cccc(C#N)c2)cn1 69702168 JHBUCVOWEKHQLD-HNNXBMFYSA-N 280.331 2.269 30 40 CEEB O=S(=O)(CC1CCC1)/N=C(O)/C=C/c1cncc(F)c1 95443412 SLPDWONLKCIZMS-SNAWJCMRSA-N 298.339 2.320 30 40 CEEB CN1CCCN(c2oc(-c3cccs3)nc2C#N)CC1 61997235 QSYWFCAXBBLQSV-UHFFFAOYSA-N 288.376 2.417 30 40 CEEB N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCCC3)c2c1 40284643 ZWIDBPNBHUYBFK-HNNXBMFYSA-N 299.330 2.292 30 40 CEEB C[C@H](CC#N)OC(=O)c1cn(-c2cccc(Cl)c2)nn1 195571971 OWUMBUSCWMAFIB-SECBINFHSA-N 290.710 2.380 30 40 CEEB N#Cc1c(CCCN[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)n[nH]c1N 245237760 VBOBWYUYVAYYCU-ZRTFPUAOSA-N 299.422 2.210 30 40 CEEB CCCN(CCC)C(=O)CN1CCC(C)(C#N)CC1 95468478 NFZYHVLYLJVUBP-UHFFFAOYSA-N 265.401 2.261 30 40 CEEB O=C1CCCC2=C1[C@@H](c1cccnc1)Nc1nonc1N2 12324606 YWVSPOSZGGYKRM-GFCCVEGCSA-N 283.291 2.050 30 40 CEEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccco2)cc1 4901577 NMGGXFFYEGDCST-CYBMUJFWSA-N 283.283 2.454 30 40 CEEB Cc1cc([C@H](C#N)C(=O)c2cc(C3CC3)[nH]n2)nc(C)n1 41560399 KRCVFFVMRRCYOH-NSHDSACASA-N 281.319 2.184 30 40 CEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(F)cc1)[C@H]1C=C[C@H]2CC1 105644793 XMQYNGIQTXOMLA-YCJUXAPISA-N 298.317 2.357 30 40 CEEB Cc1nn(C)c2ncc(NC(=O)c3ccc(C#N)cc3)cc12 24032595 NIVUOUFSIQUHIN-UHFFFAOYSA-N 291.314 2.401 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 57719612 CBCBWCHCLSHAGA-UHFFFAOYSA-N 298.364 2.490 30 40 CEEB COC(=O)c1n[nH]c(/N=C(\O)CCc2ccc(C)cc2)n1 44910142 UNZHCCBJXDGPDN-UHFFFAOYSA-N 288.307 2.121 30 40 CEEB C=C(C)[C@@H]1CC[C@]2(C)OC(=O)N(CCOC=O)[C@@]12C 15188563 ASZOSDMKUJSSGL-UBHSHLNASA-N 267.325 2.115 30 40 CEEB CC[S@@](=O)[C@H]1CCCC[C@@H]1NCCCCC#N 97165628 SCBCCLZFFSHRME-DCGLDWPTSA-N 256.415 2.350 30 40 CEEB COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 222724383 DSYQKOVUHHEOOF-OQLLNIDSSA-N 272.264 2.444 30 40 CEEB C=C[C@H](CC)OC(=O)c1ccc(-n2ccnc2)nc1 195576421 YTCHKSHTJBSHGB-GFCCVEGCSA-N 257.293 2.389 30 40 CEEB COc1cc(C(=O)O[C@@H](C)C#N)cc(Cl)c1OC 5429786 NWFAAAPIMNWVSC-ZETCQYMHSA-N 269.684 2.426 30 40 CEEB C=CCNC(=S)N/N=C(/c1ccccn1)C(C)C 5706965 QOSDBRKNDNXCIQ-FOWTUZBSSA-N 262.382 2.092 30 40 CEEB CC1(C)OB(c2cccc3c2NC(=O)OC3)OC1(C)C 205045914 RWQIZROAAZRIKM-UHFFFAOYSA-N 275.113 2.048 30 40 CEEB N/C(=N/Cc1cc(Cl)sc1Cl)N1CCOCC1 195548618 UTEHKMYXMGUVLO-UHFFFAOYSA-N 294.207 2.202 30 40 CEEB Cc1cccc(NC(=O)CN(C)[C@@H](C)CC#N)c1C 40554287 JHNPWWLLCYQPOK-LBPRGKRZSA-N 259.353 2.476 30 40 CEEB CC(=O)C1=C(O)C(=O)N[C@H]1c1ccc(C(C)C)cc1 4453224 USUFPIBPYQFCPQ-ZDUSSCGKSA-N 259.305 2.382 30 40 CEEB Cc1ccccc1NC(=O)CO/N=C(\N)C1CCCC1 32932705 HARXHCNNIMCADM-UHFFFAOYSA-N 275.352 2.413 30 40 CEEB N#Cc1ccc(Cn2c(=O)cnc3ccccc32)cc1 1338029 YNBQYBRQYWLPKN-UHFFFAOYSA-N 261.284 2.316 30 40 CEEB C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 3219526 MGXXXDOZEVAFFA-KCJUWKMLSA-N 292.722 2.349 30 40 CEEB CN(Cc1cccnc1)c1ccc(C#N)cc1[N+](=O)[O-] 12633249 WMYRZIHUIBLVQH-UHFFFAOYSA-N 268.276 2.498 30 40 CEEB CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N 3377053 XKMRFGCCWIYUNL-UHFFFAOYSA-N 280.711 2.493 30 40 CEEB N#Cc1cnn(C(=O)CCCc2c[nH]c3ccccc23)c1N 64447466 KCVAKUMAUUASCF-UHFFFAOYSA-N 293.330 2.481 30 40 CEEB COc1ccc(NC(=S)N/N=C2/CCCC(=O)C2)cc1 6398288 MEAIHOJSTRIPJN-WJDWOHSUSA-N 291.376 2.481 30 40 CEEB N#Cc1cnc(S[C@H](C#N)C2CCCCC2)nc1N 71908669 LPUUDRYNCCMQLD-LLVKDONJSA-N 273.365 2.495 30 40 CEEB CCOc1cccc(/C=C2/S/C(=N/C)N(C)C2=O)c1O 408930455 XJPKBBCXEFTAEH-IIXCLMFLSA-N 292.360 2.323 30 40 CEEB CN/C(=N/[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21)NCc1ccco1 122220752 SAPHFABCZBJXLI-OWCLPIDISA-N 281.359 2.283 30 40 CEEB Cc1cc(CO/N=C(\N)c2ccc(Cl)cc2)on1 31083422 DIFHVMNUGAMPKQ-UHFFFAOYSA-N 265.700 2.474 30 40 CEEB Cc1cc(C#N)nc(=NCc2ccn(C3CCCC3)n2)[nH]1 329156093 AXEIPWGESDDXJR-UHFFFAOYSA-N 282.351 2.002 30 40 CEEB Cc1nc(C[C@@H]2CCCN(c3ccc(C#N)nc3)C2)no1 195553174 RDNDUNFNRYFTDE-LBPRGKRZSA-N 283.335 2.104 30 40 CEEB Cc1cnc(NCC(C)(C)C#N)[nH]c1=NCC(C)(C)C#N 611617994 YTUAVMHLTHCAFE-UHFFFAOYSA-N 286.383 2.130 30 40 CEEB C/C(=N/NS(=O)(=O)c1ccccc1)C(C)(C)C 16928532 VZKFIWUVWSOVJJ-RAXLEYEMSA-N 254.355 2.387 30 40 CEEB O=C(ON=C1CCCCC1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 6317317 PNBKPFSEHWMYCD-LFSVMHDDSA-N 277.320 2.373 30 40 CEEB O=C(O/N=C1/CCCc2nonc21)c1ccc(F)cc1 59488903 HTCCIILGAHIZMJ-GDNBJRDFSA-N 275.239 2.106 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1C 100415459 NZSCTHBRLLTOGZ-UVTDQMKNSA-N 285.687 2.431 30 40 CEEB N#CCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 49093332 GFUNGMQJSBQENC-UHFFFAOYSA-N 284.285 2.136 30 40 CEEB COc1cc(/C=C/C(=O)c2cnn(C)c2)ccc1O 49151463 IALHFYSXDSJNFC-HWKANZROSA-N 258.277 2.030 30 40 CEEB C#CCNC(=O)N(CCOC)Cc1ccc(F)cc1Cl 71884004 CLKHAYOJHDKTLQ-UHFFFAOYSA-N 298.745 2.270 30 40 CEEB C=CCN1CCC(N[C@H]2C[C@H](OCC)C2(C)C)CC1 95987888 FMDJZRGKMDSRMV-GJZGRUSLSA-N 266.429 2.430 30 40 CEEB CC(C)CCC(=O)NCC(=O)Nc1ccc(C#N)cc1 89821124 ANLIXOXAUANTNK-UHFFFAOYSA-N 273.336 2.049 30 40 CEEB C=CCNS(=O)(=O)c1ccc(OCC)c(Cl)c1 74935361 AASBYJMHAQJVRC-UHFFFAOYSA-N 275.757 2.203 30 40 CEEB CCCNC(=O)[C@H](C#N)Cc1c(C)[nH]c2ccccc2c1=O 227163434 QQJBGPKNLJNUIT-LBPRGKRZSA-N 297.358 2.045 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)C(C)C 48621076 UDWJGENMVPBRKH-UHFFFAOYSA-N 286.309 2.204 30 40 CEEB Cc1c(Cl)cnn1C[C@@H](O)COc1ccc(C#N)cc1 95974781 FRPWFSUFMWRYKJ-GFCCVEGCSA-N 291.738 2.157 30 40 CEEB C=C(Br)CN[C@H](COC)c1ccco1 96502719 GQWRYVBSXVRMAM-SECBINFHSA-N 260.131 2.465 30 40 CEEB O=C1CS/C(=N/N=C/c2cccc3ccccc23)N1 3205518 BSMOMGJTALEJMD-OVCLIPMQSA-N 269.329 2.393 30 40 CEEB Fc1ccccc1/C=N\N1CCN(c2ccccn2)CC1 12375475 HEZADLCCPYOMTL-UYRXBGFRSA-N 284.338 2.377 30 40 CEEB O=C1/C(=C/c2ccccc2)NS(=O)(=O)c2ccccc21 101378876 JJAVLZHHHARWEY-RAXLEYEMSA-N 285.324 2.202 30 40 CEEB C[C@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21 4104820 NQJVZXLJUUTCFR-FHISBMPRSA-N 266.337 2.053 30 40 CEEB biogenic,in-vitro C#C[C@H](C)OC(=O)c1cccc(Nc2cnccn2)c1 97034323 SJYPEHJRRGXBQK-NSHDSACASA-N 267.288 2.399 30 40 CEEB CN(C(=O)c1cc(-c2ccco2)on1)C1(C#N)CCC1 49314025 XFQGVNDQVCZNHP-UHFFFAOYSA-N 271.276 2.453 30 40 CEEB Cc1nc(C(C)(C)NC(=O)/C=C/c2ccccc2C#N)no1 65562121 SUKHMJAZUYAVSE-CMDGGOBGSA-N 296.330 2.314 30 40 CEEB N#Cc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)nsc32)cc1 66091343 CSJPSHZOLZKISL-VIFPVBQESA-N 299.311 2.187 30 40 CEEB N#CCOC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 4840000 IVOOTMBXXOSBIA-UHFFFAOYSA-N 289.291 2.265 30 40 CEEB COc1cc(C#N)ccc1O[C@H](C)C(=O)NC(C)(C)C 7858410 NHRGEPOHWIOVCE-SNVBAGLBSA-N 276.336 2.249 30 40 CEEB N#Cc1cccc(CS(=O)(=O)NC[C@H]2CC=CCC2)c1 69654556 BDEDQOGRWMIHKW-ZDUSSCGKSA-N 290.388 2.334 30 40 CEEB CC(C)C[C@@H](CO)NC(=O)N[C@H](C)c1cccc(C#N)c1 95424879 NQJZBPQTOAEMMA-DOMZBBRYSA-N 289.379 2.325 30 40 CEEB Cn1/c(=N/N=C/[C@@H]2CCOC2)sc2ccccc21 95946972 ZWVXCWAJOKSQDW-ZVFQLJLKSA-N 261.350 2.163 30 40 CEEB CCN1C(=O)CS/C1=N/c1ccc(OC)cc1 61704724 LNAZSZSNAWPFBB-OUKQBFOZSA-N 250.323 2.278 30 40 CEEB C[C@H](O)[C@@H]1CCCN(Cc2cc(F)ccc2C#N)C1 89931609 DXHGWYOFSJVRIC-WCQYABFASA-N 262.328 2.290 30 40 CEEB C=CCO[C@@H]1CO[C@@]2(CCCN(CC3CCOCC3)C2)C1 96048231 NZOCQYFDIKMNNM-IRXDYDNUSA-N 295.423 2.239 30 40 CEEB CC(=O)Nc1cccc(CN(CCC#N)CCC#N)c1 96417417 FEIZEEDUUDJROV-UHFFFAOYSA-N 270.336 2.274 30 40 CEEB CCOC(=O)C(C)=NNc1cc(C)ccc1OC 255003889 FCPXRKPPKXOWGH-UHFFFAOYSA-N 250.298 2.355 30 40 CEEB C=CCn1ccn2nc(-c3cccs3)cc2c1=O 1888962474 GOAZIACROSVQNH-UHFFFAOYSA-N 257.318 2.411 30 40 CEEB CC1(C)OB(c2cncc(N3CCCCC3)c2)OC1(C)C 203613900 SLFLEJZFVMLRGV-UHFFFAOYSA-N 288.200 2.371 30 40 CEEB CCOC(=O)[C@@H](C(C)=O)[C@@H](c1ccccc1)C(C#N)C#N 3087973 DWGAYAWCMRJTPV-GJZGRUSLSA-N 284.315 2.202 30 40 CEEB Cc1cccc2nc(COc3cccc(C#N)c3)cc(=O)n12 40477969 DNCSLNFHXPPPIZ-UHFFFAOYSA-N 291.310 2.454 30 40 CEEB CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CCO 100494513 FRBHMIDEEQJRCM-RIYZIHGNSA-N 279.361 2.420 30 40 CEEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[n+]1cc[nH]c1)C2 102924724 LTZFOOADLRHJGF-LALPHHSUSA-O 263.361 2.060 30 40 CEEB O=C(OCCC#Cc1ccccc1)[C@H]1CCCOC1 76090906 SBNFHTSSMGHWER-HNNXBMFYSA-N 258.317 2.398 30 40 CEEB Nc1ccc2c(n1)NCC/C2=N/Nc1ccccc1 104198356 XHUAUMLAPVPLPY-UNOMPAQXSA-N 253.309 2.296 30 40 CEEB S=C(N/N=C/c1ccc[nH]1)NC1CCCCC1 3284708 WNRKQVQFWOHRLN-NTEUORMPSA-N 250.371 2.145 30 40 CEEB O=C1CS/C(=C\C(=O)c2c[nH]c3ccccc23)N1 8981677 ATPMBYWWDMGXKL-ACAGNQJTSA-N 258.302 2.055 30 40 CEEB CCC[C@@H]1S/C(=N/N=C/c2ccc(O)cc2)NC1=O 5509180 GDPVEXQDYWQKRY-KYJZABPNSA-N 277.349 2.114 30 40 CEEB COc1ccc(OC)c(C(=O)/C=C\c2cnn(C)c2)c1 6828148 NLBPMPPIRSNUPJ-XQRVVYSFSA-N 272.304 2.333 30 40 CEEB C=C(C)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 16616828 RYCDSYKZFYOWAF-INIZCTEOSA-N 270.332 2.346 30 40 CEEB Cn1cnc2c1CCN(CCCOc1ccc(C#N)cc1)C2 69490273 DFRIXDQEKZUQPU-UHFFFAOYSA-N 296.374 2.119 30 40 CEEB CCc1nc([C@@H]2CCCN2c2ncccc2C#N)no1 78724128 BIRCCQOJQGRFGE-NSHDSACASA-N 269.308 2.240 30 40 CEEB CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C#N 34152898 CTNNDBIRJRSKJF-UHFFFAOYSA-N 259.240 2.060 30 40 CEEB N#Cc1c[nH]ccc1=NC(=O)c1cc(F)cc2cccnc12 330032428 MWECQZXQDQXPQO-UHFFFAOYSA-N 292.273 2.315 30 40 CEEB C#CCCCCC(=O)Nc1sc(C)cc1C(N)=O 97101411 CCVGEDNXSHDLQT-UHFFFAOYSA-N 264.350 2.288 30 40 CEEB COC(=O)c1ccc(N(C)CC/C(CN=[N+]=[N-])=N/O)cc1 16925266 QQHCXQHIXIONCB-WJDWOHSUSA-N 291.311 2.440 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C/c1ccsc1 3525584 FPZZTPCIYXRRDY-VGOFMYFVSA-N 256.286 2.378 30 40 CEEB COc1cccc([C@H]2NC(=S)NC3=C2C(=O)CCC3)c1 214931 PPSLQKMCJKLWQO-CQSZACIVSA-N 288.372 2.221 30 40 CEEB C=CCn1c(C)nnc1SC[C@H]1CCCCO1 40456948 ZAQVZRDROPVCRB-LLVKDONJSA-N 253.371 2.434 30 40 CEEB CCC(CC)(CCC#N)CNC[C@H]1CCS(=O)(=O)C1 32516012 GZRJQBJPNYDXHT-CYBMUJFWSA-N 286.441 2.121 30 40 CEEB CCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O 1714194 QLJVEQRKANBWCG-UHFFFAOYSA-N 263.680 2.042 30 40 CEEB CCN1C(=O)/C(=N/Nc2ccc(F)cc2)SC1=S 103469244 PAGMVBABCZGEQZ-ZROIWOOFSA-N 283.353 2.431 30 40 CEEB CC[C@H](C)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 23520612 KVXSFEVKSOWXKZ-QWRGUYRKSA-N 274.320 2.475 30 40 CEEB N/C(=N\C1CC1)NCCc1ccc(C(F)(F)F)cc1 58329431 IAUZUIIBAAEVKQ-UHFFFAOYSA-N 271.286 2.315 30 40 CEEB C=CCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1 4306288 VRPOZGUNFRRHJN-UHFFFAOYSA-N 286.295 2.309 30 40 CEEB O/C(=N\c1nnc(C(F)(F)F)s1)NCC(F)(F)F 17195738 VCVYEVCFSMHJGA-UHFFFAOYSA-N 294.180 2.254 30 40 CEEB c1csc(C/N=C(\NCCN2CCCC2)NC2CC2)c1 69775291 QNAMLMDYKDSQIO-UHFFFAOYSA-N 292.452 2.042 30 40 CEEB CN(C)C(=O)c1ccnc(NCc2cccc(C#N)c2)c1 97102117 SXQRPHUITWJMHO-UHFFFAOYSA-N 280.331 2.267 30 40 CEEB C[C@H]1CN(CCCCNc2cnccc2C#N)C[C@@H](C)O1 91736637 ZLUKXHSRYHOHCW-OKILXGFUSA-N 288.395 2.255 30 40 CEEB N#Cc1ccc([N+](=O)[O-])cc1N1CCC(NC2CC2)CC1 97229653 AUYRGHHSALNSFH-UHFFFAOYSA-N 286.335 2.187 30 40 CEEB CN(/N=C/c1ccc(Cl)c(Cl)c1)C1=NCCN1 1643160 MFQXSPRVEFLOAH-FRKPEAEDSA-N 271.151 2.218 30 40 CEEB CCCC(=O)O[C@@H](C)C(=O)Nc1sccc1C#N 29994869 YLLYSBWIHJRPPR-QMMMGPOBSA-N 266.322 2.290 30 40 CEEB CC1(C)OB(c2ccc(C=O)cc2Cl)OC1(C)C 307374919 UPFNNHCCFWUAEW-UHFFFAOYSA-N 266.533 2.452 30 40 CEEB COc1ccc(Cn2c(C)cc(C)c(C#N)c2=O)cc1 4743673 MUVFPEWTOPHMBQ-UHFFFAOYSA-N 268.316 2.394 30 40 CEEB CSc1nc2ccc(Br)cn2c(=O)c1C#N 338896 GPMNKCXXUCDEQE-UHFFFAOYSA-N 296.149 2.051 30 40 CEEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc[nH]1 6888711 OQSABZZGZNZEQL-UHFFFAOYSA-N 293.739 2.061 30 40 CEEB Cc1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 26458865 WZRLIADYRRJSHV-UHFFFAOYSA-N 268.320 2.181 30 40 CEEB CN1CCN(C(=O)c2cc(Cl)c(C#N)c(Cl)c2)CC1 59842988 WBZLVKGHEAROOQ-UHFFFAOYSA-N 298.173 2.253 30 40 CEEB O=S(=O)(OC[C@@H]1CCCO1)c1ccc(Cl)cc1 8981519 SVZUCPOTYAPYJP-JTQLQIEISA-N 276.741 2.224 30 40 CEEB C=C(C)CN1CCN(Cc2cnc(C(C)C)nc2)CC1 22931371 RDWALOYQECNJMA-UHFFFAOYSA-N 274.412 2.294 30 40 CEEB C#CCNC(=O)[C@@H]1C[C@H]1c1ccc(Br)cc1 69420801 ODVGLKIDNXHZOW-NWDGAFQWSA-N 278.149 2.302 30 40 CEEB Cc1c(Cl)cc(S(=O)(=O)N(C)CC#N)cc1Cl 95939317 FCKSINJZYORWJB-UHFFFAOYSA-N 293.175 2.446 30 40 CEEB C=C[C@@H](C)NC(=O)NC[C@@](C)(O)c1ccccc1Cl 95943325 ASZTUWHUINMPSJ-QMTHXVAHSA-N 282.771 2.421 30 40 CEEB CC(C)S(=O)(=O)/N=C(\O)c1cc(F)c(F)c(F)c1 78411411 MFWXNKHRGIWLTB-UHFFFAOYSA-N 281.255 2.147 30 40 CEEB C=CCNC(=O)c1ccc(Cn2cc(Cl)cn2)o1 36622709 MWSXJEGTTLEDMF-UHFFFAOYSA-N 265.700 2.094 30 40 CEEB CCN(CC)C(=O)CCC(=O)Nc1ccc(C#N)cc1 87022472 PCHSGTOXDVHIBP-UHFFFAOYSA-N 273.336 2.145 30 40 CEEB N#Cc1cnc(N2CCC[C@@H]([C@H]3CCNC3)C2)c(Cl)c1 333865857 QYEDTUCFOFKMKN-QWHCGFSZSA-N 290.798 2.433 30 40 CEEB CN(CCO)c1ccc(NCc2cc(C#N)cs2)nc1 95448685 XFKLTQXCHJQQAO-UHFFFAOYSA-N 288.376 2.055 30 40 CEEB CCc1nnc(S)n1/N=C/c1ccc(N(C)C)cc1 5332676 HGXJPXRDYLNTTH-NTEUORMPSA-N 275.381 2.077 30 40 CEEB C[C@@H]1c2cccn2CCN1C(=O)COc1ccc(C#N)cc1 30266425 DNMOSEYZQVYOBH-CYBMUJFWSA-N 295.342 2.342 30 40 CEEB CC[N+](C)(CC)CCOC(=O)[C@H]1CCC[C@H](C)[N+]1(C)C 1999371 YMGPQLQONLLWJR-LSDHHAIUSA-N 286.460 2.033 30 40 CEEB in-man N#Cc1cnc(NC(=O)c2cc(C3CC3)on2)s1 56908298 DSJKYSZQPIWFEO-UHFFFAOYSA-N 260.278 2.132 30 40 CEEB C=CCN1C(=O)N=C(O)/C(=C(O)\C=C\c2ccncc2)C1=O 101234301 CUWVFZNNLWCRAI-PKLSXISYSA-N 299.286 2.012 30 40 CEEB NC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 12403635 BBLUIWZMDCICGR-LZYBPNLTSA-N 285.259 2.150 30 40 CEEB CCOC(=O)[C@@H](C)[C@@H](C#N)c1nc2ccccc2n1C 12560512 QTQMSQXHEZHWES-WDEREUQCSA-N 271.320 2.380 30 40 CEEB CCc1nnc(S)n1/N=C/c1cc(OC)cc(OC)c1 6684806 JJTCETQXILMZIA-RIYZIHGNSA-N 292.364 2.029 30 40 CEEB Cc1n[nH]c(=S)n(/N=C/c2cccc(Cl)c2)c1=O 6685088 AAZNQHSIEWHLSC-AWNIVKPZSA-N 280.740 2.145 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccncc1 20638078 ZEJKCNBSVGTDNP-RISCZKNCSA-N 289.298 2.113 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc(C#N)c(F)c1 66749435 BDZPFTMQSVEKAS-HNNXBMFYSA-N 289.310 2.131 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccco1)c1c(O)n[nH]c1N2 18200373 JWUHBDUUCVOLQM-LLVKDONJSA-N 271.276 2.273 30 40 CEEB CN(C(=O)CNc1ccc(C#N)cc1)c1nccs1 68451799 DOLCXZWGRWTLSV-UHFFFAOYSA-N 272.333 2.090 30 40 CEEB C=CCNC(=O)CN(C)c1ccc(SC)cc1 71903245 BAQJJAUDNZIXLA-UHFFFAOYSA-N 250.367 2.147 30 40 CEEB N#Cc1nccnc1N1CCC[C@@H](Nc2ccccc2)C1 89845690 YVDFIBSEWAMEDT-CQSZACIVSA-N 279.347 2.429 30 40 CEEB CCc1ccc2c(c1)NC(=O)/C2=N\OCC(F)(F)F 42750400 ROLVFRKBTMRWIV-UHFFFAOYSA-N 272.226 2.484 30 40 CEEB N#Cc1sc2cc(Cl)ccc2c1S(N)(=O)=O 71784546 HCRTULWKXBNNDP-UHFFFAOYSA-N 272.738 2.074 30 40 CEEB C[C@@H]1[C@@H]2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@]2(C4)OS1(=O)=O 217350605 XRDLIOJNINEUQK-HTXLXMOSSA-N 256.367 2.320 30 40 CEEB CCOC(=O)c1cc(C#N)ccc1Br 82046817 LPZYUQDSUQFAOZ-UHFFFAOYSA-N 254.083 2.497 30 40 CEEB O=C(NC[C@H]1CO1)c1ccc(-c2ccccc2)cc1 95096943 LHIKYCQVSIWCHG-HNNXBMFYSA-N 253.301 2.482 30 40 CEEB C=CCNC(=O)N(C)Cc1nc2ccccc2n1CC 49445069 OYDXCFPIZVTHID-UHFFFAOYSA-N 272.352 2.384 30 40 CEEB C=Cc1cccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c1O 5191598 QIZPJWMZRHZZDL-ZDUSSCGKSA-N 272.304 2.252 30 40 CEEB CCNC(=S)N/N=C(/c1ccccc1)c1ccccn1 5734120 ZKCWDEAIMIMCAK-JXAWBTAJSA-N 284.388 2.318 30 40 CEEB CCC[C@H](C#N)NC(=O)C1=NO[C@@H](c2ccccc2)C1 69527611 JNHCSPSLXMKSPD-TZMCWYRMSA-N 271.320 2.312 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(c2)OCO3)nc1 18157748 VPFYTRFENPZHFQ-GIDUJCDVSA-N 286.247 2.165 30 40 CEEB CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O 1714195 QRIWUMQXJVSZPA-UHFFFAOYSA-N 277.707 2.432 30 40 CEEB N#Cc1cc(C#N)c2sc3ccccc3n2c1=N 3849125 KCEALVCEHXFBIG-UHFFFAOYSA-N 250.286 2.377 30 40 CEEB N#Cc1c(F)cccc1N1CCC[C@@H](Cn2cncn2)C1 69630471 YPCZRTLPACIBAU-GFCCVEGCSA-N 285.326 2.205 30 40 CEEB CCN(CCC#N)C(=O)CN[C@H]1CCCCC1(C)C 119764053 POVYUGVDUUNFTN-ZDUSSCGKSA-N 265.401 2.307 30 40 CEEB CCCCCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 105453719 MSLXBXWTLZTSPB-AWEZNQCLSA-N 298.427 2.148 30 40 CEEB Cc1ccc(NC(=O)CCNc2ncccc2C#N)nc1 58291839 IMSVVSSOTKTMFD-UHFFFAOYSA-N 281.319 2.097 30 40 CEEB N#Cc1c(CSc2nnnn2C2CC2)cn2ccccc12 12803576 XZYWXDBLNUCBPY-UHFFFAOYSA-N 296.359 2.425 30 40 CEEB C[C@@H](O)[C@@H]1CCCCN1Cc1ccc(F)cc1C#N 69879536 WKNMKKJUTTVYRL-ABAIWWIYSA-N 262.328 2.433 30 40 CEEB C/C(=N\NC(=S)N1CCCCC1)c1ccccn1 5432141 JLQJXIRORURHRB-RVDMUPIBSA-N 262.382 2.166 30 40 CEEB CCO[C@H]1C[C@H](NC(=O)C2(C#N)CCCC2)C1(C)C 71915427 KVJJXLDWKOQLTK-RYUDHWBXSA-N 264.369 2.390 30 40 CEEB Cc1ccc(C[C@H](C)N(C)S(=O)(=O)CCCC#N)cc1 71915794 HQBQWRVWGZQWJT-AWEZNQCLSA-N 294.420 2.491 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1[C@H](C)CCC[C@H]1C 28295190 MOTGQRKAMWOHKT-RBSFLKMASA-N 267.413 2.429 30 40 CEEB COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1 31819368 HJUAEWHFTPLOTQ-PTNGSMBKSA-N 290.344 2.008 30 40 CEEB C#CCOC(=O)c1ccc2[nH]c(-c3cccnc3)nc2c1 216728706 GERICUCAGHIJMG-UHFFFAOYSA-N 277.283 2.415 30 40 CEEB C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@@]132 35457861 VDWJABPVVAYLBS-BPYAMOTFSA-N 262.305 2.163 30 40 CEEB biogenic,in-vitro N#Cc1cc(F)ccc1NC[C@@H]1COC2(CCOCC2)O1 95464300 JLSNGJULWBKWAI-CYBMUJFWSA-N 292.310 2.031 30 40 CEEB CC(C)=C/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519864 FJMQKMCMRNUNTI-UHFFFAOYSA-N 297.361 2.303 30 40 CEEB COc1cc(O)c(/C=N/N=C\c2ccco2)c(OC)c1 16919162 LSDZUDPKGNMYJX-IZKYPSLPSA-N 274.276 2.455 30 40 CEEB CCCCCNC(=O)[C@@H](C#N)C(=O)c1scnc1C 102708273 IVFKTDONVDTINC-JTQLQIEISA-N 279.365 2.080 30 40 CEEB CCOc1ccc(CCC(=O)n2ncc(C#N)c2N)cc1 57556966 OPCKWNCZHSYXCD-UHFFFAOYSA-N 284.319 2.009 30 40 CEEB N#Cc1ccc(N2CCN(c3ccccc3)CC2)nc1 12537260 GKNMFMFFNXWZJA-UHFFFAOYSA-N 264.332 2.280 30 40 CEEB in-vitro CCC[C@H]1S/C(=N/N=C/c2ccco2)NC1=O 4567296 ADRLPVMPPUQSNY-SZJBZFAYSA-N 251.311 2.001 30 40 CEEB N#CCN(C(=O)CCC(=O)c1ccc(F)cc1F)C1CC1 69352065 KCCSQEBUEPJQKL-UHFFFAOYSA-N 292.285 2.442 30 40 CEEB C=CCCC[C@H](C)NC(=O)N1CCC(CO)CC1 95987676 SUAYTDADTGVPSU-LBPRGKRZSA-N 254.374 2.145 30 40 CEEB CC(C)(C)OC(=O)N[C@H]1CCN(C[C@H](C#N)CCC#N)C1 79031464 BUZDEDNRBJZCRP-STQMWFEESA-N 292.383 2.029 30 40 CEEB C[C@@H]1CCCCN1C(=O)CNc1cccc(C#N)c1 72272706 ITFNVMRGFJFREY-GFCCVEGCSA-N 257.337 2.371 30 40 CEEB COc1ccccc1N1CCN(c2cnccc2C#N)CC1 269977477 PYHFNGISHRGQGX-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB FC(F)(F)c1nnc(S)n1/N=C\c1ccccc1 565099 FYCWKMRHRPAJIG-NSIKDUERSA-N 272.255 2.468 30 40 CEEB O=C1C2=Cc3ccccc3O[C@@]2(O)Oc2ccc(O)cc21 5822849 JNGVFEDIMXTEJH-MRXNPFEDSA-N 282.251 2.089 30 40 CEEB CCCCC[C@@H]1C[C@@H](CC/C(C)=N/NC(N)=S)C(=O)O1 4610509 SSXGUTVJNGFHEM-DYBVGFEPSA-N 299.440 2.488 30 40 CEEB O=[N+]([O-])c1cc2c(cc1/C=N/Nc1ccccn1)OCO2 5332387 OAXAAYAJDGOPGI-VIZOYTHASA-N 286.247 2.165 30 40 CEEB COC(=O)/C(=C\NCc1ccc(Cl)cc1)C(=O)CF 100273721 UEDSKOFSWMTKNA-FLIBITNWSA-N 285.702 2.025 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cccs1 147772 BIVYAARDIHEPIP-LLVKDONJSA-N 260.322 2.218 30 40 CEEB CCCN/C(=N/CCCOCC)NCc1ccco1 69537197 SFMJBQUWKXZIEU-UHFFFAOYSA-N 267.373 2.151 30 40 CEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)C1(C#N)CCC1 58280069 CFVJHBPKEYJDLF-LBPRGKRZSA-N 283.331 2.230 30 40 CEEB C#CCN(CC#CC)Cc1nnc(-c2ccc(F)cc2)o1 96443487 RKXZGUBWBNRESU-UHFFFAOYSA-N 283.306 2.334 30 40 CEEB C=C(C)CNC(=S)N/N=C/c1c(F)cccc1F 13684358 MMHJMTTUERLOFI-FRKPEAEDSA-N 269.320 2.339 30 40 CEEB C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccccn1 4898275 XFKUJAMCIKVVKJ-RQZCQDPDSA-N 289.302 2.119 30 40 CEEB N#CCOC(=O)c1ccc(Br)c([N+](=O)[O-])c1 4800783 CFRZHZVEZWIISI-UHFFFAOYSA-N 285.053 2.038 30 40 CEEB C[C@H](C#N)NS(=O)(=O)c1ccccc1C(C)(C)C 89368632 HKNHJXDSZXXDHD-SNVBAGLBSA-N 266.366 2.174 30 40 CEEB C=CCN1CCN(C(=O)c2ccco2)Cc2cccnc21 96060956 QDPOKKYOYNSZBY-UHFFFAOYSA-N 283.331 2.323 30 40 CEEB CC(C)OCCCC/N=C(\N)N1CCCCCC1 97238606 JGCXJQKHKIIDJQ-UHFFFAOYSA-N 255.406 2.382 30 40 CEEB Cc1cncc(/C(O)=N/S(=O)(=O)c2cc(C)oc2C)c1 96494222 BZPBIQUSOZXSJH-UHFFFAOYSA-N 294.332 2.293 30 40 CEEB C=CCNC(=O)CN(C)Cc1cc(C)c(OC)c(C)c1 58419741 ZQIAWMJPFPQVRX-UHFFFAOYSA-N 276.380 2.046 30 40 CEEB O=C(NCC#Cc1ccccc1)Nc1cccnc1 72235950 XWDDWZNQQXCGNN-UHFFFAOYSA-N 251.289 2.255 30 40 CEEB CC(C)(C)N1C/C(=N/Cc2ccccc2)O[S@]1=O 102243108 WBNQKKRKDNBYCN-FFWXCITRSA-N 266.366 2.295 30 40 CEEB Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(CCC#N)n1 3190633 JAJGNOOUUSNEGU-UHFFFAOYSA-N 299.290 2.266 30 40 CEEB CC1=CC(=O)C(N2CCc3ccccc3C2)=CC1=O 3166053 IIESREHJVFDJAB-UHFFFAOYSA-N 253.301 2.027 30 40 CEEB COCc1cccc(C(=O)N(C)C2(C#N)CCC2)c1 49314135 MSVVIUDXDYWZRT-UHFFFAOYSA-N 258.321 2.351 30 40 CEEB CCCCCSc1nc(CC)c(C#N)c(=O)[nH]1 5238860 CBSUPZDDVTVBPN-UHFFFAOYSA-N 251.355 2.486 30 40 CEEB N#Cc1ccccc1S(=O)(=O)Nc1cccc(F)c1 14242266 DWJJHDRTLZCHNO-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB CCCC(=O)Nc1ccc(OC[C@H]2CO2)c(C(C)=O)c1 5819606 MFGKLROXINRXIU-GFCCVEGCSA-N 277.320 2.405 30 40 CEEB in-vitro O=C(NCC#Cc1ccccn1)c1ccn(C2CCCC2)n1 95979203 FTLBBKSWIKWWPZ-UHFFFAOYSA-N 294.358 2.175 30 40 CEEB CCN(CC(C)C)C(=O)Nc1ccn(CCC#N)n1 173361888 GURWAZDOJPCTTM-UHFFFAOYSA-N 263.345 2.307 30 40 CEEB Cc1ncc(CNC(=O)c2ccc(C#N)cc2)s1 32611468 XHHUYTOBMCBRBC-UHFFFAOYSA-N 257.318 2.253 30 40 CEEB C#CCOc1c(Br)cc(OC)cc1C=O 225273344 SPMDMAOMSZDMII-UHFFFAOYSA-N 269.094 2.282 30 40 CEEB C=C(C)CCOC(=O)C1CCN(c2cnccn2)CC1 80296561 CCSPBJCVLHFGAZ-UHFFFAOYSA-N 275.352 2.202 30 40 CEEB C[C@@H](OC(=O)c1ccn(C)c(=O)c1)c1ccc(C#N)cc1 96451145 ZOLNDDZOLSOKPT-LLVKDONJSA-N 282.299 2.175 30 40 CEEB CC(C)c1nn(C)cc1/C=C/C(=O)c1cnn(C)c1 49151265 TWFQXYSCXRMWGT-AATRIKPKSA-N 258.325 2.173 30 40 CEEB CCOC[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 70928685 DULJRQCNJRZIPZ-AWEZNQCLSA-N 272.348 2.447 30 40 CEEB C=CCSc1nnc(CNc2ccc(C)cc2)n1N 19897497 RBOXFKZAMSTQSH-UHFFFAOYSA-N 275.381 2.191 30 40 CEEB C[C@]1(/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)CCCCC1=O 1747465 UAERKMHLNTVHDX-OEMOTLHWSA-N 266.253 2.019 30 40 CEEB COc1ccc(/C=N/NC(=S)NCC(C)C)cc1 5452702 LDHBDTCZJCNWJN-OQLLNIDSSA-N 265.382 2.149 30 40 CEEB C=C(C)Cn1ccn(-c2ccc(C)c(F)c2)c(=O)c1=O 1888876318 VWLGRQQULFKNNB-UHFFFAOYSA-N 274.295 2.023 30 40 CEEB CCC/C=N/Nc1nnc(Cc2ccccc2)c(O)n1 16995117 PMEAYXFHZZBDEQ-OQLLNIDSSA-N 271.324 2.366 30 40 CEEB Cc1n[nH]c(SCCC(=O)Nc2cccc(C#N)c2)n1 41064628 RMXZVOQGTVPARB-UHFFFAOYSA-N 287.348 2.106 30 40 CEEB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@H]1CO1 8040455 LXRPFMBZWKJHNN-ZDUSSCGKSA-N 278.311 2.462 30 40 CEEB N#Cc1cc(NC[C@@H](O)COCC2CC2)nc2ccccc12 72290347 RZMAKQYUKPGOQD-CQSZACIVSA-N 297.358 2.306 30 40 CEEB N#Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1 10219951 KNCQWWVVQINUMA-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB COC(=O)/C=C/CSc1nc(C)cc(C)c1C#N 12954109 JNZZZNDWDDKELG-SNAWJCMRSA-N 262.334 2.391 30 40 CEEB C=CCSc1nnc(N/N=C/c2ccccc2O)[nH]1 6856156 UILINOABTXLHDX-MDWZMJQESA-N 275.337 2.234 30 40 CEEB N#Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1 16089089 BIJWSQXNXMJXML-UHFFFAOYSA-N 264.350 2.169 30 40 CEEB C[C@]12C[C@@H](c3ccccc3)[C@@](C#N)(C(=N)O1)C2(C#N)C#N 135704593 OATZXJNYPKTOEB-BJJXKVORSA-N 276.299 2.484 30 40 CEEB COC[C@H](C)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 96453169 USGBYYFBNIJRNU-VIFPVBQESA-N 286.291 2.461 30 40 CEEB CC/N=C(/N)N(C)Cc1ccccc1Br 52038716 WXRUTEHFRVDXPZ-UHFFFAOYSA-N 270.174 2.216 30 40 CEEB N/N=C(\C[C@@H]1OC(=O)c2ccccc21)c1ccco1 5824039 LIOOSEALZVCYQJ-XDUBLRSXSA-N 256.261 2.244 30 40 CEEB Nc1ccc([S@](=O)ONc2ccc(F)cc2)cc1 5933361 SRSBRVPSDVZTCO-SFHVURJKSA-N 266.297 2.474 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/NC(=S)NC2CCCCC2)o1 7013657 HNFFATDAWZKSMG-MDWZMJQESA-N 296.352 2.319 30 40 CEEB C=C(C)Cn1ccn(-c2cc(C)ccc2C)c(=O)c1=O 2086945987 MDDXHZWMECOETP-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB Cc1cc(C)cc(-n2ccnc2SCC(=O)NO)c1 11613699 KKPWLEDZKPGXQJ-UHFFFAOYSA-N 277.349 2.087 30 40 CEEB COc1ccc(-c2ccnc3nc(/N=C/N(C)C)nn23)cc1 100327620 HSMBSVVEDQZTRD-LICLKQGHSA-N 296.334 2.021 30 40 CEEB CN1C(=O)/C(=N/NCc2ccccc2)c2ccccc21 100514417 LUGOEBJDPFSMQI-OBGWFSINSA-N 265.316 2.157 30 40 CEEB COCCN(C)c1ccccc1CNc1nccnc1C#N 77230358 PXPIIBHGWQCYST-UHFFFAOYSA-N 297.362 2.043 30 40 CEEB CCOC(=O)[C@]1(C#N)C(C#N)(C#N)C12CCCCC2 1643340 FXMZHMUULAAEFV-AWEZNQCLSA-N 257.293 2.057 30 40 CEEB CCO[C@@H]1CCCN(c2nc3ccccn3c2C#N)C1 97082395 PJQJWVFVQBKKSH-GFCCVEGCSA-N 270.336 2.211 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CC[C@@H]2C3)cc1 104100592 PZUPHRFHGFOIGG-LFPJIICWSA-N 278.377 2.449 30 40 CEEB O=C(O)[C@@H]1[C@@H](C(=O)ON=C2CCCCC2)[C@H]2C=C[C@H]1C2 100981285 PNBKPFSEHWMYCD-UKJIMTQDSA-N 277.320 2.373 30 40 CEEB N#Cc1cnn(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c1N 69771168 DVVOPANVEACYHA-VXGBXAGGSA-N 286.722 2.434 30 40 CEEB Cc1ccccc1-c1nnc(SCC#CCO)o1 8715428 PYMNJXLLIRSSEQ-UHFFFAOYSA-N 260.318 2.133 30 40 CEEB CC(C)C[C@H]1NC(=O)N(Cc2cccc(C#N)c2)C1=O 9595843 BCDTXEWUOLYKSG-CYBMUJFWSA-N 271.320 2.025 30 40 CEEB N#Cc1nccnc1NC[C@@H](O)c1ccc(Cl)cc1 72082174 WKOXFJUWLZAIMM-GFCCVEGCSA-N 274.711 2.147 30 40 CEEB Cc1ccc(F)c(S(=O)(=O)N(C)C2(C#N)CCC2)c1 95995649 FTIFSZCVILKYKU-UHFFFAOYSA-N 282.340 2.201 30 40 CEEB Cc1ncc2c(n1)CCC[C@H]2NC(=O)c1ccc(C#N)cc1 72242510 STSKWBZVMIYTCJ-MRXNPFEDSA-N 292.342 2.464 30 40 CEEB N#Cc1c(CN2CC(n3cccn3)C2)cn2ccccc12 84606653 HPQHGIBXVAYQDU-UHFFFAOYSA-N 277.331 2.064 30 40 CEEB COCCN(CCC#N)Cc1nc2c(F)cccc2[nH]1 96443477 NBANPXBJLFOCNH-UHFFFAOYSA-N 276.315 2.064 30 40 CEEB CCN(CC)C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(C)=O 19014789 AGVGMLUOCCIGSA-GXDHUFHOSA-N 290.319 2.436 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cccs1 100230052 OECXUCUSQUVKMW-KXOXRAGASA-N 298.367 2.135 30 40 CEEB CCOc1ccccc1/C=N/n1c(S)nnc1CC 5547804 JTJBMJXANKSXDD-NTEUORMPSA-N 276.365 2.410 30 40 CEEB N#Cc1cnc(O[C@H]2CN3CCC2CC3)c(Cl)c1 585651251 BNJINEHBVLSWJT-LBPRGKRZSA-N 263.728 2.080 30 40 CEEB CCOC(=O)/C(C#N)=N/Nc1ccc(Br)cc1 40282 MIIDWYHCQGZJDD-XNTDXEJSSA-N 296.124 2.304 30 40 CEEB N#CC1(NC(=O)CN2CCc3sccc3C2)CCCC1 21418939 RHONVDLLRYKMSD-UHFFFAOYSA-N 289.404 2.059 30 40 CEEB CCCNC(=O)c1c(/N=C/c2cccc(O)c2)cnn1C 2797998 CNEKUQJJEUIZEN-RQZCQDPDSA-N 286.335 2.016 30 40 CEEB CCCCCCCNC(=O)C(=O)NCCCOC(C)C 104581449 HGUNKKLDIOYHCT-UHFFFAOYSA-N 286.416 2.004 30 40 CEEB N#C[C@H](COC(=O)c1ccn2cncc2c1)Cc1ccco1 97034291 GVCFMYSDAVLWQN-GFCCVEGCSA-N 295.298 2.467 30 40 CEEB N#Cc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cc1 23623654 KDFXCEKKXKBZOC-UHFFFAOYSA-N 283.375 2.003 30 40 CEEB CCNC(=S)N/N=C/c1cccn1-c1ccc(O)cc1 107801714 MCSCGPVNBCKBMU-MHWRWJLKSA-N 288.376 2.001 30 40 CEEB C[C@@H]1CCCN(C(=O)CNc2cccc(C#N)c2)C1 12536415 MQDGYNVKPSCZJF-GFCCVEGCSA-N 257.337 2.229 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccccc1F 36393051 VCJBLKYINGTPTD-AWEZNQCLSA-N 263.316 2.292 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=C/C=C/c1ccccc1 409404907 FIBCQIUCIIDBNX-OYAVQJDPSA-N 292.338 2.493 30 40 CEEB OCCN(c1ccccc1)C1(C#Cc2ccccc2)COC1 306145373 CSEUGJSPQHPZGN-UHFFFAOYSA-N 293.366 2.306 30 40 CEEB C=C(C)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O 9501201 LUZAEIMTEMWWQO-AWEZNQCLSA-N 280.274 2.308 30 40 CEEB CCN(CCC#N)Cn1c(=O)oc2cc(Cl)ccc21 71836846 LAASEZSIDSCBKO-UHFFFAOYSA-N 279.727 2.441 30 40 CEEB Cc1cc(OCc2nnc(C3CC3)o2)c(C#N)c(C)n1 84076944 VWQFVWAGAQIVPX-UHFFFAOYSA-N 270.292 2.410 30 40 CEEB C=CC/N=C(/NCc1cccnc1N(C)C)NCC(C)C 73277321 ZUBGOWYRNNXEIE-UHFFFAOYSA-N 289.427 2.025 30 40 CEEB CCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2 225886062 XAUFSOJVEACIOQ-UHFFFAOYSA-N 271.276 2.483 30 40 CEEB CCO[C@@H](C)C(=O)Nc1nc2c(cc1C#N)CCCC2 97101395 VLIBJUVMQUELSB-JTQLQIEISA-N 273.336 2.196 30 40 CEEB C=CC[C@@H](NCCN1CCOCC1)c1ccccc1F 20130060 PDLAZXVFHYCZQZ-MRXNPFEDSA-N 278.371 2.365 30 40 CEEB Cn1cc(/C=N/Nc2nc3ccccc3s2)cn1 20816117 VFZFPGPEAZTEOG-AWNIVKPZSA-N 257.322 2.476 30 40 CEEB O=C(/C(=N/O)n1cncn1)c1ccc(Cl)cc1Cl 4836864 KLUHNSHFYYAYCM-GDNBJRDFSA-N 285.090 2.104 30 40 CEEB CCNC(=S)N/N=C/C=C/c1ccccc1[N+](=O)[O-] 6497295 QYTQLDBHNHCXKS-WYMAPRSLSA-N 278.337 2.078 30 40 CEEB COCCn1cc2c(n1)[C@@H](Nc1ccc(C#N)cn1)CCC2 96002468 PQBJXZRFFGKTLJ-AWEZNQCLSA-N 297.362 2.286 30 40 CEEB CC[C@H](C)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 23520616 KVXSFEVKSOWXKZ-WDEREUQCSA-N 274.320 2.475 30 40 CEEB C[C@@H](NC(=O)Nc1nncs1)c1ccc(C#N)cc1 43127574 MBCZVEGYTCREIM-MRVPVSSYSA-N 273.321 2.292 30 40 CEEB COc1cc(/C=N/NC(C)(C)C)cc(OC)c1O 3255068 SKCQHXXEYPIZQS-RIYZIHGNSA-N 252.314 2.131 30 40 CEEB C=CCN/C(=N\C)NCc1cc(OC)ccc1OC(F)F 97021942 DTDHQZVMKOKYDG-UHFFFAOYSA-N 299.321 2.148 30 40 CEEB Cc1ccc2cccc(SCC(=O)NCC#N)c2n1 37866261 BVXWJKZMHISUCC-UHFFFAOYSA-N 271.345 2.275 30 40 CEEB O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O 5530818 DWIXADKDJHSOFY-MHWRWJLKSA-N 280.287 2.080 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 6880611 VDUIGXYBIKLKOR-ZJUUUORDSA-N 276.317 2.225 30 40 CEEB CN(Cc1cnccn1)c1nc2c(cc1C#N)CCCC2 91484121 QQLRTVVKOCFPGD-UHFFFAOYSA-N 279.347 2.258 30 40 CEEB C=C(C)Cn1c(=O)n(C(C)C)c(=O)c2ccccc21 70666221 UBMVJNAMSQAKEI-UHFFFAOYSA-N 258.321 2.320 30 40 CEEB biogenic CC(=O)Nc1ccc(/C=N\NC(=S)NCC(C)C)cc1 33882049 HRGYJFWTFNRTAZ-SXGWCWSVSA-N 292.408 2.099 30 40 CEEB COc1cc(OC)cc(N2CC[C@H](N(C)CCC#N)C2)c1 96448424 BVBJRMDVVUUHNF-ZDUSSCGKSA-N 289.379 2.128 30 40 CEEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3ccccn3)C2)C1 96048212 HAZNXIXBXLIDEU-IAGOWNOFSA-N 288.391 2.408 30 40 CEEB N/C(=N/Cc1cc2sccc2s1)N1CCOCC1 195539486 GRKZPDBLOZIMKG-UHFFFAOYSA-N 281.406 2.110 30 40 CEEB NC(=S)N/N=C/C1=C(c2ccccc2)[C@H]2C=C[C@@H]1C2 1065979 OTOJXHDUHWCGKZ-UQPWFBCGSA-N 269.373 2.465 30 40 CEEB COc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 272151 FPXKMPXWEPHWGF-OVCLIPMQSA-N 275.333 2.122 30 40 CEEB Cc1nn(C)cc1C=C1C(=O)c2ccccc2C1=O 2806361 SNZMVICFLGDASQ-UHFFFAOYSA-N 252.273 2.191 30 40 CEEB Cc1nn(CCO[C@H]2CCCC[C@@H]2C)c(=O)c(C#N)c1C 42153790 FOKSQHLKCIRXIF-NHYWBVRUSA-N 289.379 2.327 30 40 CEEB Cn1cc(/C=C/C(=O)c2ccc3c(c2)CCC(=O)N3)cn1 58246215 ADEMKNSAAFMFMG-QHHAFSJGSA-N 281.315 2.201 30 40 CEEB C#CCNC(=O)c1ccc(-c2ccsc2)nc1C 69696409 UEQBKJVVQRXEDP-UHFFFAOYSA-N 256.330 2.482 30 40 CEEB CCN1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 6759167 CESQHLQIFZFYDY-UHFFFAOYSA-N 284.407 2.282 30 40 CEEB N#Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 7398017 FIHLHVXEFBUNBE-ZDUSSCGKSA-N 297.358 2.288 30 40 CEEB N#Cc1ccc2nc(N[C@@H]3CCC[C@@H]3C(N)=O)ccc2c1 92920713 UNPLSCXEBTXXLP-GXTWGEPZSA-N 280.331 2.172 30 40 CEEB C=CCOc1ccccc1/C=N/N1C(=O)CSC1=S 408529664 IYQRSQAHHVACSJ-RIYZIHGNSA-N 292.385 2.446 30 40 CEEB C#Cc1cccc(N(C)C(=O)c2cc(N(C)C)ccn2)c1 97104169 FPXHMOLUAXKNOR-UHFFFAOYSA-N 279.343 2.406 30 40 CEEB C=CC[C@H](CC)NC(=O)NCc1cccnc1-n1ccnc1 252500384 SUHUHNMCOVVYFH-AWEZNQCLSA-N 299.378 2.421 30 40 CEEB CCOC(CN(C)Cc1ccc(F)cc1/C=N\O)OCC 261829815 SJWHNPUNDBEGGR-MFOYZWKCSA-N 298.358 2.465 30 40 CEEB CN1CC[C@@H](Oc2cc(C#N)c3ccccc3n2)C1 311901234 YDCIOTOFKBXZMS-GFCCVEGCSA-N 253.305 2.189 30 40 CEEB N#Cc1cccnc1N1CCN(C(=O)CC2CCCC2)CC1 29529064 AZCANIQYYRVXDI-UHFFFAOYSA-N 298.390 2.182 30 40 CEEB O=S(=O)(N/N=C1\C[C@H]2CC[C@@H]1C2)c1ccccc1 6575490 VGQTXZFAKZVDOD-BYIBELNISA-N 264.350 2.141 30 40 CEEB CN1C(=O)/C(=C\c2ccc(OCC#N)cc2)SC1=S 54486407 WGFRIPJDYLADNN-DHZHZOJOSA-N 290.369 2.420 30 40 CEEB N#Cc1cccc(NC(=O)NC[C@H](O)c2ccccc2)c1 35234356 XMXYAFORPJODPK-HNNXBMFYSA-N 281.315 2.413 30 40 CEEB C=CCSc1nc2sc3c(c2c(=O)n1N)CCCC3 2181067 ABQZXUIXTZJEME-UHFFFAOYSA-N 293.417 2.329 30 40 CEEB Cc1cc(C(=O)CO/N=C/c2ccco2)c(C)n1C 6051644 FXTZCYBDFBOLBU-OVCLIPMQSA-N 260.293 2.468 30 40 CEEB C=C(C(=O)OC)[C@@H](O)c1cccc(Br)c1 19836026 IVRZTRCBILJTOK-SNVBAGLBSA-N 271.110 2.212 30 40 CEEB N#Cc1ccccc1CN1CCC[C@@H]1Cn1cccn1 71875433 ZWRDRZKBFNLGDV-MRXNPFEDSA-N 266.348 2.419 30 40 CEEB N#Cc1c(F)cccc1NCCc1nncn1C1CC1 71911597 JBMLQUVFSCSNMR-UHFFFAOYSA-N 271.299 2.278 30 40 CEEB CC(=O)NCCCSCCOc1cccc(C#N)c1 79334693 PEIFISVAYLOQBA-UHFFFAOYSA-N 278.377 2.196 30 40 CEEB Cc1ccccc1NC(=O)Cn1c(C#N)cc(N)c1C 225860645 IMJCWNUCLZPDBB-UHFFFAOYSA-N 268.320 2.198 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccoc1 96055228 ZXWHGTIELFWJIP-ARFHVFGLSA-N 277.364 2.462 30 40 CEEB CNC(=NCC1(c2cccc(Cl)c2)CC1)NC 252503114 UYODCRSITIBBRH-UHFFFAOYSA-N 251.761 2.166 30 40 CEEB CC(C)(C)[C@@](C)(C#N)NS(=O)(=O)CCc1ccccc1 95995703 IXJYRNAZEPOWFU-OAHLLOKOSA-N 294.420 2.477 30 40 CEEB CCN(Cc1ccc(F)c(C#N)c1)C(C)(C)CO 97096440 IZQIDUYWGABFAG-UHFFFAOYSA-N 250.317 2.290 30 40 CEEB N#CCCn1nc(-c2cccs2)n(-c2ccncc2)c1=O 13566061 ULDZDPSFROZLKM-UHFFFAOYSA-N 297.343 2.071 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc1 169682762 BRDPNLKTJYXCLI-UXOAXIEHSA-N 278.311 2.260 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2\C=CCCC2)cc1 5411915 WLRAPHSXLCXIRB-WYMLVPIESA-N 264.350 2.369 30 40 CEEB CCOC(=O)/C(C#N)=N\Nc1ccccc1Br 5324710 CXFCZOHIEXNOCL-GDNBJRDFSA-N 296.124 2.304 30 40 CEEB COc1ccccc1N1CCN(c2ccc(C#N)nc2)CC1 267422821 UYBQUFOMLDHNLQ-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB COC(=O)c1ccc(OC)c(-n2cccc2C#N)c1 223744199 QXZKKJRPWHZVEX-UHFFFAOYSA-N 256.261 2.144 30 40 CEEB Cc1cc(CN(C)C(=O)[C@@H](C)Oc2ccc(C#N)cc2)no1 31658465 VMIQAZDCXPXGCC-GFCCVEGCSA-N 299.330 2.281 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1cccc(F)c1C#N 78050921 RMNNIDWFRSWSJZ-UHFFFAOYSA-N 282.340 2.284 30 40 CEEB COc1cccc(NC(=O)[C@H](C#N)Cc2ccncc2)c1 419745 RHLKWFRWHLAEED-ZDUSSCGKSA-N 281.315 2.411 30 40 CEEB N#Cc1cc(F)ccc1CN1CCC[C@@H](Cn2cncn2)C1 69925073 YTBPAVQJVQHFAS-CYBMUJFWSA-N 299.353 2.201 30 40 CEEB C=CCN1C(=O)/C(=C/c2cccs2)C(O)=NC1=S 1297058 WABDRTXYPFNUPO-VQHVLOKHSA-N 278.358 2.401 30 40 CEEB N#Cc1ccc(S(=O)(=O)Oc2ccccc2F)cc1 10224085 MMRPADOBBKRJEC-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB C#CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 69587997 WTNOVEIYRCPNNU-ZDUSSCGKSA-N 288.347 2.002 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 110575328 MUZOKSPRXKEVSL-WOPDTQHZSA-N 264.369 2.294 30 40 CEEB Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@H](C)CC#N 69738740 SIZOSVWWOBRKDR-SNVBAGLBSA-N 285.351 2.353 30 40 CEEB Cn1ccnc1Sc1ccc([N+](=O)[O-])cc1C#N 6619319 HFJBQNPXUNCWGP-UHFFFAOYSA-N 260.278 2.351 30 40 CEEB CCN(CC(=O)NCC1(c2ccccc2)CC1)C[C@H](C)C#N 71824804 MRJZSDJKBDTQJI-OAHLLOKOSA-N 299.418 2.316 30 40 CEEB C=CCNC(=O)N(CC)[C@H]1CCN(c2ccccc2)C1=O 72314325 AWDAHECALIJAAN-AWEZNQCLSA-N 287.363 2.009 30 40 CEEB COc1cc(C#N)ccc1CN[C@@H](C)C1CCOCC1 95985384 MHMBOZPKBIBRPG-LBPRGKRZSA-N 274.364 2.472 30 40 CEEB Cc1occc1/C(O)=N/S(=O)(=O)c1cn(C(C)C)cn1 89490369 YHIBMNUVGCPONR-UHFFFAOYSA-N 297.336 2.059 30 40 CEEB CC(=O)C(=NNc1ccc(Br)cc1)C(C)=O 2672839 SECIOZKUALDTGF-UHFFFAOYSA-N 283.125 2.395 30 40 CEEB biogenic C#CCOc1ccc2nc3n(c(=O)c2c1)CCCCC3 218794203 HYFAJDCVQNMCQI-UHFFFAOYSA-N 268.316 2.135 30 40 CEEB N/C(=N\c1ncccc1[N+](=O)[O-])Nc1ccccc1 81214061 JSLIPRCDKSBZCP-UHFFFAOYSA-N 257.253 2.048 30 40 CEEB COC[C@@H](C)Oc1c(N)cc(C#N)n1C1CCCC1 225877105 DVJCZNDCMRPNGJ-SNVBAGLBSA-N 263.341 2.471 30 40 CEEB CCCN(CCC)C(=N)/N=C(\N)N(CCC)CCC 223069073 CVXALLDRFAKOPK-UHFFFAOYSA-N 269.437 2.480 30 40 CEEB COC(=O)[C@]1(C)CCN(Cc2cc(C#N)cs2)C1 93814010 DWZXRGPPMTUPKR-CYBMUJFWSA-N 264.350 2.005 30 40 CEEB CC(C)(C#N)NCCCCCCNC(C)(C)C#N 19720471 FQNSSJLRQLHAKE-UHFFFAOYSA-N 250.390 2.330 30 40 CEEB C=CCSc1nnc(NC(=O)c2snnc2C)s1 11913959 ZUZSVIBUCRMPDK-UHFFFAOYSA-N 299.406 2.228 30 40 CEEB O=C1N[C@H](c2ccc(F)cc2)C(C(=O)c2ccco2)=C1O 808105 GXVYHAMZRIRTLP-GFCCVEGCSA-N 287.246 2.285 30 40 CEEB COCCn1c(SCC#N)nnc1-c1ccccc1 4400413 GIUSSKIDMKVWRA-UHFFFAOYSA-N 274.349 2.207 30 40 CEEB CNC(=S)N/N=C(\C)c1ccccc1OC(F)F 7944383 SWIDYWVPPPRBKY-VIZOYTHASA-N 273.308 2.106 30 40 CEEB C=CCN1C(=O)/C(=C\c2sccc2C)NC1=S 102350976 VXOMELYVIKVPSH-VQHVLOKHSA-N 264.375 2.300 30 40 CEEB N#Cc1c(NCc2ccccc2)nc2ccccn2c1=N 101634412 IPWVOLCILSIDJW-UHFFFAOYSA-N 275.315 2.298 30 40 CEEB N/C(=N\Cc1cc2cc(F)ccc2s1)N1CCOCC1 170907523 YKJWKLRYJMISAD-UHFFFAOYSA-N 293.367 2.187 30 40 CEEB COc1ccccc1/C=N/NC(=S)Nc1cccnc1 3286945 MAXNMFMBQJAUBU-CXUHLZMHSA-N 286.360 2.411 30 40 CEEB C/C(=C\C(O)=N\S(=O)(=O)N1CCCCC1)C1CC1 48870010 XFNOJNVRWGDYTF-MDZDMXLPSA-N 272.370 2.030 30 40 CEEB COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1O 49151424 OXKSTNOEARKLED-HWKANZROSA-N 258.277 2.030 30 40 CEEB COc1ccc(C#N)cc1CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 179952362 HKBZDMMVEJYGKD-KBPBESRZSA-N 296.326 2.018 30 40 CEEB N#Cc1ccccc1NC(=O)C(=O)Nc1ccccc1C#N 4506284 DKLNCJPOLNFIIH-UHFFFAOYSA-N 290.282 2.007 30 40 CEEB N/C(=N/O)[C@@H](O[C@@H]1CCCCO1)c1ccccc1 5665926 VMFUVRVSMBFNEG-NEPJUHHUSA-N 250.298 2.017 30 40 CEEB Oc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1 36476345 UCMMKNYRAILPBD-BOPFTXTBSA-N 285.372 2.390 30 40 CEEB COc1cc2c(cc1OC)/C(=N/Nc1ccccc1)C(=O)N2 43905737 CTYYIRGQCAFRBT-UHFFFAOYSA-N 297.314 2.472 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccccc1OCC#N 45925742 OQTPIYYYFQLHBD-OQLLNIDSSA-N 287.348 2.288 30 40 CEEB N[C@@H](CS)c1nc2cc(Br)ccc2[nH]1 85397132 OZVHVCLGSKOWPE-LURJTMIESA-N 272.171 2.255 30 40 CEEB CC1(C)OB(c2csc(C3CC3)n2)OC1(C)C 198089624 RSJUPZNMQAPYEX-UHFFFAOYSA-N 251.160 2.320 30 40 CEEB COCCCNC(=O)CSc1ccc(C#N)cc1Cl 96484238 FIRZJQQOSNVJAJ-UHFFFAOYSA-N 298.795 2.456 30 40 CEEB CN(CCCNC(=O)OC(C)(C)C)c1ccc(C#N)cn1 96412900 ZGYYSVFWJKDUGX-UHFFFAOYSA-N 290.367 2.304 30 40 CEEB C=CCN1CCC(NC(=O)N2CCS[C@@H](C)[C@H]2C)CC1 98010567 NJJHEWFGYDWXMU-OLZOCXBDSA-N 297.468 2.172 30 40 CEEB N#CCC(=O)c1cccc([N+](=O)[O-])c1Br 169800457 KEKNIEVOPDEDQL-UHFFFAOYSA-N 269.054 2.454 30 40 CEEB O=S1(=O)c2ccccc2C(=NO)c2ccccc21 1641087 MFVFIUCBCLRVGT-UHFFFAOYSA-N 259.286 2.059 30 40 CEEB N#CCCCOc1cccc(NC(=O)N2CCOCC2)c1 47734942 RIAVUUHCHYNGOK-UHFFFAOYSA-N 289.335 2.233 30 40 CEEB O=S(=O)(Nc1ccccc1)c1sccc1/C=N/O 3160055 DGEZXZKGICFOOY-XYOKQWHBSA-N 282.346 2.357 30 40 CEEB N#Cc1ccc(CN2CCC[C@@H](C(=O)NCC3CC3)C2)cc1 47981154 NMJZVLQOMAXDSF-QGZVFWFLSA-N 297.402 2.296 30 40 CEEB COC[C@](C)(C#N)NC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 108464410 WMCIBFQYQJDESK-JMSVASOKSA-N 266.385 2.494 30 40 CEEB COc1cccc(NC(=S)N/N=C/c2ccncc2)c1 3283755 UTOXBIVAEWMPLU-MHWRWJLKSA-N 286.360 2.411 30 40 CEEB CC(C)/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 48505026 PJNXSVVIIIKKAK-UHFFFAOYSA-N 266.322 2.001 30 40 CEEB Cc1cnc(NC(=O)COc2ccccc2C#N)s1 3555906 FCRZYALKDARWFV-UHFFFAOYSA-N 273.317 2.341 30 40 CEEB CCn1cc(Cl)c(/C=C/C(=O)c2cnn(C)c2)n1 6635964 LVVDLGBYNFYMDQ-SNAWJCMRSA-N 264.716 2.186 30 40 CEEB CCSC(=N)N/N=C/c1ccc(O)c(OC)c1 5960438 STRMDBCKGASXTB-NTUHNPAUSA-N 253.327 2.012 30 40 CEEB CCc1cccc2c(/C=N/N3CCN(C)CC3)c[nH]c12 7930204 YPVVHOWBWGYTOU-LDADJPATSA-N 270.380 2.312 30 40 CEEB Cc1ccc([C@@H]2[C@@H](C#N)[C@H](C#N)N3CCCN23)cc1 19168837 LAPCIVNYLSDPGY-SOUVJXGZSA-N 252.321 2.004 30 40 CEEB Cc1ccc(/C(O)=N/S(=O)(=O)CC2CC2)cc1 73539080 QMOAWVUNGBZJPA-UHFFFAOYSA-N 253.323 2.039 30 40 CEEB N#Cc1ccsc1C(=O)OCC[C@@H]1CCCO1 96453104 FQHZCSGYMLOTRL-JTQLQIEISA-N 251.307 2.346 30 40 CEEB CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1 252623375 OPPLDIXFHYTSSR-UHFFFAOYSA-N 286.379 2.130 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C/c2cccc(OC)c2)C1=O 89725 NAYYBHOHEGJJDN-UKTHLTGXSA-N 287.315 2.046 30 40 CEEB O=C1CS/C(=N\c2ccccc2)N1c1ncccn1 17105876 UEHMMMQKAPTUHW-SSZFMOIBSA-N 270.317 2.244 30 40 CEEB Cc1ccc(/C=N/n2c(Cc3ccccc3)n[nH]c2=O)cc1 1647020 XUMDXPONOCRKLE-LDADJPATSA-N 292.342 2.353 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC1 32819072 TXVHFLNMZMFPKI-UHFFFAOYSA-N 255.277 2.096 30 40 CEEB CN(C)/C=N/C(=S)N/C=N/OCc1ccc(Cl)cc1 3118850 ZCZINBRGLRSRSF-OQLLNIDSSA-N 298.799 2.264 30 40 CEEB CCCCc1noc(CS(=O)(=O)CCCCC#N)n1 58202262 HZGDBZQQAGMKLP-UHFFFAOYSA-N 285.369 2.021 30 40 CEEB CC[C@H](C#N)N1CCC(NC(=O)c2ccsc2)CC1 97166033 FTCIJLPEATYONA-CYBMUJFWSA-N 277.393 2.244 30 40 CEEB CCC/C(O)=N/S(=O)(=O)N(C)Cc1ccccc1 48520086 CAMNGZBBPDUEPH-UHFFFAOYSA-N 270.354 2.120 30 40 CEEB CC(=O)N1CCC(=NOC(=O)c2cccc(C)c2)CC1 408603063 AMEGFGVOMMSTKO-UHFFFAOYSA-N 274.320 2.150 30 40 CEEB O=c1[nH]cc(/N=C/c2ccc(Cl)cc2Cl)c(=O)[nH]1 18276669 WSCZUZGXNBMXAO-LNKIKWGQSA-N 284.102 2.121 30 40 CEEB C/C(=N/Nc1ccc2nncn2n1)c1ccc(C)cc1 4898309 RZIISXBZWAIQDZ-WJDWOHSUSA-N 266.308 2.269 30 40 CEEB N#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)c(F)c1 69739167 LLETWACTNHOUNH-OAHLLOKOSA-N 299.353 2.344 30 40 CEEB N#CCn1cc(Br)c(C(F)(F)F)n1 68591737 RRVWWHARSPTQML-UHFFFAOYSA-N 254.009 2.188 30 40 CEEB C=C(Cl)Cn1cnc2cc(F)c(F)cc2c1=O 71907985 DNMOKYIEJAJPEQ-UHFFFAOYSA-N 256.639 2.427 30 40 CEEB C=C[C@@H](C)NC(=O)NCc1ccn(-c2ccc(F)cc2)n1 89894455 WXVGQIMTMNVAMG-LLVKDONJSA-N 288.326 2.385 30 40 CEEB Cc1cccc2[nH]cc(CC(=O)NC[C@@H](C)C#N)c12 518422064 FMOLCPRQWPEMSM-JTQLQIEISA-N 255.321 2.295 30 40 CEEB Cc1[nH]/c(=N\N=C/c2ccc3c(c2)OCO3)sc1C 33406272 RYLWGGVNTOGVNM-NSIKDUERSA-N 275.333 2.357 30 40 CEEB C[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)CCCC#N 96492572 QEGIZYAWHFVSBK-AGIUHOORSA-N 270.398 2.273 30 40 CEEB Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1cc(C#N)cn1C 90419911 NLKCZUBDUWZZFN-CYBMUJFWSA-N 297.362 2.214 30 40 CEEB CC(C)c1nccn1CC1CN(c2cccc(C#N)n2)C1 2087122367 QGSGMPZTYPGLSK-UHFFFAOYSA-N 281.363 2.410 30 40 CEEB N#Cc1ccc(N2CCC(NC(=O)C3CCC3)CC2)cc1 361600838 ZAXGCURNSGAOGZ-UHFFFAOYSA-N 283.375 2.443 30 40 CEEB COc1ccc2c(CN(C)CCC#N)cc(=O)oc2c1 20352883 FMDMLXZPCLVWSQ-UHFFFAOYSA-N 272.304 2.147 30 40 CEEB biogenic O=[N+]([O-])c1cc/c(=N/N=C/CCc2ccccc2)[nH]c1 4721876 WERYAWYVSRTUEF-MHWRWJLKSA-N 270.292 2.442 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccc(O)c1 100642439 DWRLWDYSDQOOIY-LCYFTJDESA-N 281.267 2.490 30 40 CEEB C/C(O)=N/S(=O)(=O)c1ccc2nc(C)sc2c1 27644897 SCSVZWZOCRBLSX-UHFFFAOYSA-N 270.335 2.270 30 40 CEEB C=CCn1nnnc1S[C@@H](C#N)Cc1ccc(C)cc1 48873540 FQWAIBMZMZEAAQ-CYBMUJFWSA-N 285.376 2.395 30 40 CEEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(C(C)C)cc1 3946884 JANIKTUHGKPBNG-OVCLIPMQSA-N 271.324 2.043 30 40 CEEB C=CCc1cc(C(=O)NC2CC2)cc(OC)c1OC 8940930 LDKRYHSBBGGRFD-UHFFFAOYSA-N 261.321 2.325 30 40 CEEB C#CCNC(=O)N[C@@H](C)c1ccc(-c2cncnc2)cc1 73500764 VURYDZDQXOQHOD-LBPRGKRZSA-N 280.331 2.137 30 40 CEEB N#Cc1ncn(Cc2ccc(Br)cc2)c1C#N 39347147 ZWYQKKKJTIPGMO-UHFFFAOYSA-N 287.120 2.437 30 40 CEEB CCCCCC1=NN(C(=O)CC#N)[C@](O)(C(F)(F)F)C1 408562710 AIZAFAWTQZWDBJ-LLVKDONJSA-N 291.273 2.320 30 40 CEEB C=CCn1c(S)nnc1Cn1cnc2ccccc21 72210124 BSOFCNBMRKJXQI-UHFFFAOYSA-N 271.349 2.151 30 40 CEEB CCc1nc(COc2ccc(C#N)cc2OC)no1 48701930 MQOHFWFVNKQUBG-UHFFFAOYSA-N 259.265 2.091 30 40 CEEB C=CCO[C@@H]1CCN(c2ccccn2)[C@@H]1Cc1cnn(C)c1 96069963 BRXSYYSKVQCURP-HZPDHXFCSA-N 298.390 2.208 30 40 CEEB C/N=C(/NCc1ccco1)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21 246070084 SAPHFABCZBJXLI-ARFHVFGLSA-N 281.359 2.283 30 40 CEEB N#CCc1cccc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)O)c1 262795537 ABQYFWZQFNKYKO-SOUVJXGZSA-N 298.342 2.078 30 40 CEEB CN(C)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cn1 28982214 MTNXLJKEWTYKCY-UHFFFAOYSA-N 280.331 2.466 30 40 CEEB N#Cc1ccc(Sc2nnc(-c3ccc[nH]3)o2)nc1 40490265 SUOVHXGKKJLENF-UHFFFAOYSA-N 269.289 2.483 30 40 CEEB N#Cc1c(F)cccc1NCCCNc1ncccn1 50931778 NQEANMNBPPGJET-UHFFFAOYSA-N 271.299 2.401 30 40 CEEB N#Cc1cccnc1NCCCNc1ccccn1 32935580 MFRMNMIPUKYZJD-UHFFFAOYSA-N 253.309 2.262 30 40 CEEB COC(=O)c1sc(NC(=O)C2CC2)c(C#N)c1C 2747277 OTYNNOVQRLQJCY-UHFFFAOYSA-N 264.306 2.063 30 40 CEEB CCN(CC#N)Cc1cn2cc(Br)ccc2n1 69898045 OLJMLINNJLUBPW-UHFFFAOYSA-N 293.168 2.442 30 40 CEEB C[C@@H](C#N)OC(=O)CCc1nc(-c2cccs2)no1 7316784 LTXHTQJAGPOTFL-QMMMGPOBSA-N 277.305 2.186 30 40 CEEB Cc1cc(F)ccc1S(=O)(=O)N(CCC#N)CC1CC1 69325536 KLQQSVBFVQINIT-UHFFFAOYSA-N 296.367 2.449 30 40 CEEB N#CCN(CC#N)Cc1csc(-c2ccoc2)n1 95454721 UYNIRDTZKCEDAM-UHFFFAOYSA-N 258.306 2.252 30 40 CEEB C=CCn1nc(OCc2cccc(OC)c2)c(C#N)c1N 225837459 HTUFYDJMSKSKOQ-UHFFFAOYSA-N 284.319 2.111 30 40 CEEB Cc1nc(N/C(O)=N/Cc2nc3cccnc3[nH]2)oc1C 330032244 JVYGXXAOUOBCNG-UHFFFAOYSA-N 286.295 2.089 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)C1=CCCC1 96041348 QTRFMPOZSNIEHB-KKUMJFAQSA-N 277.364 2.058 30 40 CEEB C#C[C@H](Cc1ccccc1)OC(=O)c1ncoc1C 95983822 PTVZTKOUTCXPGT-CYBMUJFWSA-N 255.273 2.384 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1N[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345255 CUUTVEXDJZAFRI-POXXKXEVSA-N 251.374 2.383 30 40 CEEB COc1ccc(/C(C)=N/NC(=S)NC(C)C)c(OC)c1 5119967 JCIMPKXFURQRRZ-MHWRWJLKSA-N 295.408 2.300 30 40 CEEB CCCCOc1ccc(/C=N/OCC(=O)O)cc1OC 3325466 DZBALDYQKUGVLB-OQLLNIDSSA-N 281.308 2.309 30 40 CEEB CC(=O)/C(=C/c1cccs1)C(=O)CCN(C)C 1589323 SDXODGCVYADSIN-XFXZXTDPSA-N 251.351 2.241 30 40 CEEB C#CCSc1ncnn1C(=O)/C=C/c1ccccc1 5620446 FRPXLCWZEKLPFY-CMDGGOBGSA-N 269.329 2.357 30 40 CEEB Cc1nc(NC[C@H]2CCCO2)c(C#N)c(C#N)c1C 78550141 ROJYSZVHDCDBKC-LLVKDONJSA-N 256.309 2.033 30 40 CEEB C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)C#N 50165696 CCKRXBHQOAMBEZ-BDAKNGLRSA-N 252.701 2.136 30 40 CEEB N#Cc1cccc(C(=O)NCCCOCc2ccco2)c1 40479741 GPRMQWUOEMMZDW-UHFFFAOYSA-N 284.315 2.488 30 40 CEEB CCOC(=O)c1cc(C#N)c(SC(C)C)nc1N 32865426 NZNCBSMLOZEDKK-UHFFFAOYSA-N 265.338 2.213 30 40 CEEB Cc1cc(C)c(C#N)c(SCCC2OCCO2)n1 4451100 BPRLRWHGPRTHAK-UHFFFAOYSA-N 264.350 2.425 30 40 CEEB COc1cccc(NC(=O)[C@H](C#N)Cc2cccnc2)c1 419743 XCTUUCNFHFAPOD-ZDUSSCGKSA-N 281.315 2.411 30 40 CEEB C#CCOC(=O)c1cc(F)cc2nc(C)c(C)nc12 62466287 SQLFZUAXKVZSHC-UHFFFAOYSA-N 258.252 2.176 30 40 CEEB CC[C@@H](C)/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 48506219 APJKSFIGRLJQJY-SNVBAGLBSA-N 280.349 2.391 30 40 CEEB Cc1cc(C(=O)N(C)[C@@H](C)CC#N)ccc1[N+](=O)[O-] 63094084 QLVHKOGEDIQLSD-JTQLQIEISA-N 261.281 2.277 30 40 CEEB C=CCN(CCO)C(=O)N[C@@H]1C[C@H]1C1CCCCC1 84638120 DSGKCWVHJBFTCQ-UONOGXRCSA-N 266.385 2.145 30 40 CEEB Cc1cncc(/C(O)=N/S(=O)(=O)c2ccc(C)s2)c1 95426576 JBPRTAPSZXWFRA-UHFFFAOYSA-N 296.373 2.453 30 40 CEEB N#Cc1cccc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1 95468979 JWEMNJUUIHARCD-UHFFFAOYSA-N 283.243 2.424 30 40 CEEB CC(C)(C)[C@H](C#N)NS(=O)(=O)CC1CCCC1 89621374 XLZWVQNKEOLQPS-NSHDSACASA-N 258.387 2.034 30 40 CEEB C=C(Cl)CN1C(=O)C(=O)N([C@@H](C)c2ccccc2)C1=O 78821729 IURKWSREHHDBFM-JTQLQIEISA-N 292.722 2.291 30 40 CEEB C=CCN(CC=C)C(=O)c1ccccc1S(=O)(=O)CC 35655450 KNTDHQXAUVLTEW-UHFFFAOYSA-N 293.388 2.294 30 40 CEEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1OC 225860856 ISMSZECMIFLBHV-UHFFFAOYSA-N 298.346 2.152 30 40 CEEB C=C(C)CN(C)c1cc(C(C)=O)ccc1S(C)(=O)=O 195557981 AOLDDWIGXFRKDQ-UHFFFAOYSA-N 281.377 2.305 30 40 CEEB C=CCCC(=O)N[C@H]1CCN(CC2CCCC2)C1 81293490 KNVLHMZWYXNAGS-AWEZNQCLSA-N 250.386 2.333 30 40 CEEB N/C(Cc1ccccc1)=N\OC(=O)c1ccc(F)cc1 226102598 VIGIEGPCTQVOHF-UHFFFAOYSA-N 272.279 2.497 30 40 CEEB CC1(C)OB(c2ccnc(N3CCCCC3)c2)OC1(C)C 198088958 URHBMWNIASKIFR-UHFFFAOYSA-N 288.200 2.371 30 40 CEEB CN1CCCN(c2oc(-c3ccccc3)nc2C#N)CC1 82087228 VGRPGRUYLHKAFZ-UHFFFAOYSA-N 282.347 2.355 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)c1cnn(C)c1 81731616 AIMRKUGGWFIHAH-UHFFFAOYSA-N 283.335 2.366 30 40 CEEB C=CCN(Cc1cccs1)C(=O)CN1CCCOC1=O 96460732 QSRUDUSNDXGIRL-UHFFFAOYSA-N 294.376 2.105 30 40 CEEB CC1=CC(=O)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](O)C1 254761789 IDUCKAORVITGQK-UNQGMJICSA-N 252.354 2.070 30 40 CEEB O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccnc1 499444 DIASVIBSKWVQJJ-DJKKODMXSA-N 289.298 2.155 30 40 CEEB CC(=O)C1=C(C)N[C@@H](S)[C@H](C#N)[C@@H]1c1cccnc1 13739555 KFNDLAVULSACJJ-XBFCOCLRSA-N 273.361 2.027 30 40 CEEB CCc1n([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)c(C)c(C)[n+]1[O-] 5471864 URKFSNFQOIDBTB-UWYIXMSKSA-N 263.341 2.102 30 40 CEEB CC(C)(C)OC(=O)N1C[C@@](C)(C#N)C(=O)C1(C)C 953066335 YLYSLNRCPUVFDG-CYBMUJFWSA-N 252.314 2.115 30 40 CEEB C=CCN1C(=O)/C(=C/C=C/c2ccco2)C(O)=NC1=S 502064 WAAPMIBRCIPGTL-RBMCBPMHSA-N 288.328 2.489 30 40 CEEB C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(N)=O 3359911 WNDPAUFJWGXIGB-LLVKDONJSA-N 266.300 2.478 30 40 CEEB C[C@@H]1CCCCN1C(=O)CNc1ccc(C#N)cc1 72272704 CTDQYSHITAJSKM-GFCCVEGCSA-N 257.337 2.371 30 40 CEEB C=C(C)CN1CCC[C@H](C(=O)Nc2nccs2)C1 58340942 YLTIJUDTRKPNNM-NSHDSACASA-N 265.382 2.370 30 40 CEEB C=CCN1CCC(NC(=O)c2ccc(C)s2)CC1 65261872 VJEJMCNBYQXRHM-UHFFFAOYSA-N 264.394 2.437 30 40 CEEB CC(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)nc1C 91623916 COWJHAXIXXOSRF-UHFFFAOYSA-N 295.346 2.483 30 40 CEEB CCCCC[C@H]1C[C@@H](CC/C(C)=N/NC(N)=S)C(=O)O1 4610510 SSXGUTVJNGFHEM-GIBJHAEVSA-N 299.440 2.488 30 40 CEEB Cc1ccc(C)c(N(CC(=O)NCC#N)C(C)C)c1 71904618 PTVMXNOJDWURLC-UHFFFAOYSA-N 259.353 2.158 30 40 CEEB Cn1cc(NC(=O)c2ccc(Cl)c(C#N)c2)ccc1=O 95465185 CGTUETWFJWXYHH-UHFFFAOYSA-N 287.706 2.163 30 40 CEEB C=CCO[C@@H]1CN(Cc2cccc(C)n2)[C@@H]2CCCO[C@H]12 96042355 FMANAYBBOQNULC-ZACQAIPSSA-N 288.391 2.324 30 40 CEEB C#CC[C@@H](OC(=O)c1ccc(N(C)C)nn1)C(C)(C)C 97103244 DBQKAIGTVNDHHU-GFCCVEGCSA-N 275.352 2.137 30 40 CEEB C/C(=N\Nc1ccccn1)c1ccc2c(c1)CC(=O)N2 98054885 AIWXGQVUIFMUEF-VCHYOVAHSA-N 266.304 2.412 30 40 CEEB C[C@@]1(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CCC(=O)O1 33378757 CLFNMMZWWBGEOG-ZBKLQPJUSA-N 275.260 2.273 30 40 CEEB CN(CC#N)C(=O)c1ccc(Cl)c2cccnc12 69980194 XSGVJVAGRAXTHI-UHFFFAOYSA-N 259.696 2.484 30 40 CEEB C=CCN1COc2cc3c(cc2C1)OCN(CC=C)C3 1680951 NHUCJQSJVNXNKN-UHFFFAOYSA-N 272.348 2.362 30 40 CEEB N#Cc1cccc(C(=O)Nn2cnc3ccccc32)c1 21866594 URADLVIFNSLTHZ-UHFFFAOYSA-N 262.272 2.292 30 40 CEEB C#CCNC(=O)[C@H](C)Sc1ccc(F)cc1F 26883279 PMYCKEHZZDJSGD-QMMMGPOBSA-N 255.289 2.195 30 40 CEEB CC(C)[C@@H](NCC(=O)NCCC#N)c1ccc(F)cc1 27369493 QDOGRWUEPLQAKZ-OAHLLOKOSA-N 277.343 2.142 30 40 CEEB N#C/C(=N\Nc1cccc(C(F)(F)F)c1)C(N)=S 13550444 PELABQMHFFSPHZ-CAOOACKPSA-N 272.255 2.283 30 40 CEEB Cc1nc2n(c1C)CCN(Cc1ccc(C#N)cc1)C2 65464827 DQLNPRWUXDZNDS-UHFFFAOYSA-N 266.348 2.387 30 40 CEEB N#CCCn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1 38342479 IDBMJYAEWUAOEL-UHFFFAOYSA-N 286.247 2.070 30 40 CEEB in-vitro Cc1ccc(/C=N\N2C(=O)CSC2=S)s1 35254818 CEEAAOZFWORCFP-WMZJFQQLSA-N 256.377 2.251 30 40 CEEB C=CCn1nc(-c2ccccc2Cl)cc(C(=O)O)c1=O 225962795 KQAUABCVDYCDFM-UHFFFAOYSA-N 290.706 2.448 30 40 CEEB CCOCCOc1c(N)cc(C#N)n1[C@H](C)CC 225876402 WUTORCYNTPXQGL-SNVBAGLBSA-N 251.330 2.328 30 40 CEEB CC1(C)OB(c2c(F)ccc(C=O)c2F)OC1(C)C 642814336 FJXPIHMLJAUNHF-UHFFFAOYSA-N 268.068 2.077 30 40 CEEB Cc1cc(CN(C)C(=O)[C@H](C)Oc2ccc(C#N)cc2)no1 31658467 VMIQAZDCXPXGCC-LBPRGKRZSA-N 299.330 2.281 30 40 CEEB C[C@@H](CC[S@@](C)=O)Nc1ncc(C#N)cc1Cl 76092986 PCYOZIJEFJGXHK-QPFGOUBPSA-N 271.773 2.176 30 40 CEEB Cc1cnn(C[C@H]2CCCN2C[C@@H](C#N)CCC#N)c1 106844106 ULNYJLLKPWKRSG-HUUCEWRRSA-N 271.368 2.099 30 40 CEEB Cc1c([C@@H]2NC(=O)c3ccccc3N2C)cc(C#N)n1C 9118818 MHVVGCAWINWFPM-OAHLLOKOSA-N 280.331 2.084 30 40 CEEB Cc1cnn(C[C@H](C)NCCOc2cccc(C#N)c2)c1 69534763 UDJRTKHCGBGIPH-AWEZNQCLSA-N 284.363 2.120 30 40 CEEB C=CCNc1ncc(C(=O)N[C@H]2CCCC[C@H]2CO)s1 95996107 ROUPUMWWSZRNSS-QWRGUYRKSA-N 295.408 2.022 30 40 CEEB C=CCOC[C@]12CCCO[C@H]1CCN(CC=C)C2 96039719 WJFVTXIIYUAOMP-LSDHHAIUSA-N 251.370 2.246 30 40 CEEB CC[C@H](/C(=N/O)c1cccc(C)c1)S(=O)(=O)CC 96524620 XHRSDRMCXRDWAT-VEOJIXDASA-N 269.366 2.387 30 40 CEEB N#Cc1cccc(N[C@H]2CO[C@]3(CCN(CC4CC4)C3)C2)n1 96047696 NERRUHJNKBRYPI-NVXWUHKLSA-N 298.390 2.009 30 40 CEEB O=C(O)[C@H](/N=C/c1ccccc1)[C@H](O)c1ccccc1 17148385 XSLGZWLJBJNJJZ-DSWHRGLISA-N 269.300 2.292 30 40 CEEB CC1(C)COB(c2cccc(Br)c2C#N)OC1 169808993 CULSSICMSNLRST-UHFFFAOYSA-N 293.957 2.089 30 40 CEEB CC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)CCN(C)C 1585815 IWCDVLDAGYFXMM-UVTDQMKNSA-N 290.319 2.088 30 40 CEEB N#C[C@@H](c1cccs1)N1CCC(C(=O)O)CC1 20178398 QEWVVYUCJSDHCK-JTQLQIEISA-N 250.323 2.109 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2ccc3c(c2)OCO3)nc1 31298312 VPFYTRFENPZHFQ-UUASQNMZSA-N 286.247 2.165 30 40 CEEB COC[C@@H](O)CNc1c(C#N)cnc2ccc(Cl)cc12 76063375 BOIGNGSGNRMRCI-NSHDSACASA-N 291.738 2.179 30 40 CEEB Nc1nonc1N/N=C/c1ccc(Cl)cc1Cl 4558733 HEDZUFBPNWRAIE-YIXHJXPBSA-N 272.095 2.405 30 40 CEEB C=C1C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CO 6361674 FLSZGRFUOQOYAF-XHDPSFHLSA-N 282.343 2.162 30 40 CEEB C=CCSc1nc(C(F)(F)F)cc(=O)n1C 3134284 COJBSZURKOQIOI-UHFFFAOYSA-N 250.245 2.077 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccccc1F 57355220 ZUJZNTIIQIKWLE-DOMZBBRYSA-N 290.338 2.037 30 40 CEEB N#Cc1ccc(S(=O)(=O)Oc2cccc(F)c2)cc1 10109373 DXKVHKFWIJNBHF-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB C=CCOc1c(Cl)cc(CNCCC(=O)O)cc1OC 62718017 LNEFEKTZPCSDTK-UHFFFAOYSA-N 299.754 2.478 30 40 CEEB CC[C@H](C)N/C(N)=N/Cc1ccc(Cn2ccnc2)cc1 72280460 LOGVCRUYQRQOJE-ZDUSSCGKSA-N 285.395 2.134 30 40 CEEB N#Cc1cccc(NCC(=O)NCc2cccs2)c1 15294359 NRNFWLMFIJYPPC-UHFFFAOYSA-N 271.345 2.348 30 40 CEEB COCCN1[C@@H](C)CN(Cc2cc(C#N)cs2)C[C@@H]1C 93479267 YMMVFMWERHPFES-STQMWFEESA-N 293.436 2.161 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)c2cnccn2)cc1 69537801 PGEWBHBRDHLHPR-UHFFFAOYSA-N 266.304 2.346 30 40 CEEB N#Cc1ccc(C(=O)N2CC[C@H](Oc3ccncc3)C2)cc1 121170088 NHIFYEPEODNGBR-INIZCTEOSA-N 293.326 2.247 30 40 CEEB O=S(=O)(/N=C(\O)C1CC=CC1)N1CCc2ccccc21 77942574 HXTXQJPAYUMLJF-UHFFFAOYSA-N 292.360 2.217 30 40 CEEB C#CCNC(=O)N1CCS[C@@H](c2ccccc2)C1 95398414 ZKXYVGQOHMTMKG-CYBMUJFWSA-N 260.362 2.119 30 40 CEEB CCCn1nnc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 256053895 UBNUQCQVCFMTMF-UHFFFAOYSA-N 287.172 2.141 30 40 CEEB C=C(C)[C@H](O)[C@H](OC)c1cc2ccc(=O)oc2cc1OC 49181928 BTALCBGUQDIQDM-JKSUJKDBSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro CC#CCSCc1cc(=O)n2ccsc2n1 166523516 ZPQRBRYRGMHGOC-UHFFFAOYSA-N 250.348 2.013 30 40 CEEB C=C(C)CNC(=O)c1cc(Cn2cnc3ccccc32)on1 11938364 RQHGGBVOZVOJEC-UHFFFAOYSA-N 296.330 2.379 30 40 CEEB COc1ccc(-c2nnc(SCC#N)o2)cc1OC 4189571 KXGCFTNXYCWZSQ-UHFFFAOYSA-N 277.305 2.369 30 40 CEEB O=C1C(=NNc2ccccc2)C(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 104121274 VVVBWLRRBFSKHI-UKJIMTQDSA-N 266.300 2.045 30 40 CEEB N#CCOC(=O)c1cnn(Cc2ccccc2Cl)c1 26239889 WCUXQAVHIXQQKN-UHFFFAOYSA-N 275.695 2.265 30 40 CEEB COc1ccc(N/N=C(/C#N)C(=N)N2CCCCC2)cc1 102864887 IOGIBCUQJOCULX-YNRUJBALSA-N 285.351 2.450 30 40 CEEB C=CCN1CCC(NC(=O)NC[C@@]2(C)CCCS2)CC1 96467133 AIOVVHVJJWADHY-OAHLLOKOSA-N 297.468 2.222 30 40 CEEB Cc1noc(C)c1CCC(=O)NCc1cccc(C#N)c1 45216124 YTOLGYRBAJZETE-UHFFFAOYSA-N 283.331 2.412 30 40 CEEB COc1cccc(C(=O)O/N=C(\C)c2cnccn2)c1 6261801 JPFFUPNYDFRADM-LICLKQGHSA-N 271.276 2.066 30 40 CEEB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC#N)C1=O 14114327 GMBRCQDTKHNGIP-GFCCVEGCSA-N 298.129 2.284 30 40 CEEB N#Cc1cc(N)ccc1N1CCN(c2ccccc2)CC1 20135191 ILMMLELPMPRGDN-UHFFFAOYSA-N 278.359 2.467 30 40 CEEB C=CCNC(=O)/C=C/c1cnc(-c2ccccc2)nc1 408535016 XFADHKBMYCDMBX-CMDGGOBGSA-N 265.316 2.459 30 40 CEEB Cc1cc(NC(=O)N[C@H](C)c2ccc(C#N)cc2)n(C)n1 43432622 QTCPVNYVUNQQMH-LLVKDONJSA-N 283.335 2.483 30 40 CEEB COc1ccc(CCN(C)c2nccc(C#N)n2)cc1 1149128626 WEFSHMNTVYYIGA-UHFFFAOYSA-N 268.320 2.036 30 40 CEEB O=S(=O)(Cc1ccon1)/N=C(\O)CC1=CCCCC1 96446466 CIVPXKYNJACAND-UHFFFAOYSA-N 284.337 2.351 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 250046509 CMDIBQOAAFSIKG-WGGGBPLMSA-N 290.322 2.116 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1nccn2c(C)nnc12 664572256 NHUPFXOTJYJOJG-TXEJJXNPSA-N 255.325 2.120 30 40 CEEB CC(=O)/C=C1\S[C@@H](CC(=O)O)C(=O)N1c1ccccc1 241477 YZLIFDANYWPYPC-ZWIPKHHJSA-N 291.328 2.040 30 40 CEEB CC(C)(C)OC(=O)N1C[C@](C)(C#N)C(=O)C1(C)C 953066336 YLYSLNRCPUVFDG-ZDUSSCGKSA-N 252.314 2.115 30 40 CEEB Cc1noc(C)c1C(=O)Nc1ccc(OCC#N)cc1 23149979 VRIAXHQJKZCZHH-UHFFFAOYSA-N 271.276 2.446 30 40 CEEB C=C[C@H]1CCCCN1C(=O)CC(C)(C)CC(=O)O 630302202 VGPZJCMVYOFMDY-NSHDSACASA-N 253.342 2.445 30 40 CEEB CCCCC[C@@H]1C[C@@H](CC/C(C)=N\NC(N)=S)C(=O)O1 13739497 SSXGUTVJNGFHEM-FAAFXDJTSA-N 299.440 2.488 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)N1CCCCCC1 40039863 YIUGFANDYSCIPW-UHFFFAOYSA-N 260.403 2.005 30 40 CEEB Cc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1 100520089 PQYOFAMZQLJULV-UHFFFAOYSA-N 281.267 2.363 30 40 CEEB COC(=O)c1ccccc1Sc1nccnc1C#N 1383016 WXZUKTFHRBSLMA-UHFFFAOYSA-N 271.301 2.286 30 40 CEEB CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1ccccc1O2 100489887 SWRQGDWBVWSETI-AWEZNQCLSA-N 259.261 2.480 30 40 CEEB N#CCCN(N)C(=S)Nc1ccc(Cl)cc1 3249241 BJGKHHKNLBYKAP-UHFFFAOYSA-N 254.746 2.126 30 40 CEEB C=CCN1C(=O)S[C@H](CC(=O)Nc2ccccc2)C1=O 4488314 RQTDNRUKTACVGG-LLVKDONJSA-N 290.344 2.265 30 40 CEEB COc1cc(OC)c2c(c1)C(=O)C1=C(COC(C)=C1)C2=O 15273577 ITUSOEBAIVROCD-UHFFFAOYSA-N 286.283 2.313 30 40 CEEB biogenic C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(-n2cccc2)cc1 7190448 WIUDXAIWNDMKMM-CYBMUJFWSA-N 298.342 2.325 30 40 CEEB COCCS[C@H]1CCN(c2sccc2C#N)C1=O 83095770 RAAAKOJDXJEBTI-JTQLQIEISA-N 282.390 2.105 30 40 CEEB CCCn1c(SCC#N)nc2ccccc2c1=O 8195312 WNVYLBHHQVBXNL-UHFFFAOYSA-N 259.334 2.422 30 40 CEEB C#CCCOc1ccc(CNc2nc(C)no2)cc1 97045260 BYKJGRXXMZJWKU-UHFFFAOYSA-N 257.293 2.392 30 40 CEEB N#Cc1nc(N2CCC[C@H](C3OCCO3)C2)ccc1Cl 95396558 FKBFEVAPTAEIFG-JTQLQIEISA-N 293.754 2.196 30 40 CEEB N#Cc1ccccc1CN1CCN(Cc2cccnc2)CC1 95977244 ZEUWFHUJLFGUOX-UHFFFAOYSA-N 292.386 2.271 30 40 CEEB C=C[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCC 38530144 MUWAMLYKLZSGPE-RNCFNFMXSA-N 255.314 2.019 30 40 CEEB CC(C)N/C(N)=N/C[C@H](c1ccccc1)N1CCCC1 75583716 GHXBIDRKCYUCQP-OAHLLOKOSA-N 274.412 2.136 30 40 CEEB Cn1nc(/N=C/c2ccc(F)cc2)c2nccnc21 1099599 WHPVPOXXXDUCQE-CAOOACKPSA-N 255.256 2.253 30 40 CEEB C=C(C)COC(=O)c1cccc(C(=O)OC[C@@]2(C)CO2)c1 5426838 KFBXBCZBTJLDBQ-INIZCTEOSA-N 290.315 2.365 30 40 CEEB CN(Cc1ccc(C(N)=O)cc1)c1cccc(F)c1C#N 29527883 AITNMLAHMZLSSL-UHFFFAOYSA-N 283.306 2.433 30 40 CEEB C[C@](O)(CNc1ncccc1C#N)c1ccsc1 76019735 XQVZSGSPOZMJJH-ZDUSSCGKSA-N 259.334 2.334 30 40 CEEB CCOC(=O)C(=O)[C@@H](C#N)c1ccc(OCC(C)C)cc1 3066421 WELBZZNSXUHGTQ-AWEZNQCLSA-N 289.331 2.461 30 40 CEEB Cc1ccc(OCCSc2ncc(C#N)c(N)n2)cc1 7046152 AEQWGHSVSAJXOE-UHFFFAOYSA-N 286.360 2.410 30 40 CEEB Cn1ccnc1SCCOc1ccc(C#N)cc1 22140391 QDRCUMROKXMSLM-UHFFFAOYSA-N 259.334 2.463 30 40 CEEB CC(=O)Oc1c(C#N)cc(Br)cc1[N+](=O)[O-] 20157702 UVQJHNVRNOFEEO-UHFFFAOYSA-N 285.053 2.154 30 40 CEEB CCNC(=S)N/N=C/c1ccc(N2CCCC2)cc1F 107898956 GVZWFEOFUOQFNF-LICLKQGHSA-N 294.399 2.244 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)CN(C)Cc1ccccc1 59370972 CROYJKWGYTXPKJ-AWEZNQCLSA-N 273.380 2.127 30 40 CEEB CN(CC#N)CCC(=O)Nc1ccccc1Cl 69776143 UQWQWDNBKDMGNI-UHFFFAOYSA-N 251.717 2.124 30 40 CEEB CCOC(=O)c1c(C)c2c(n1C)CCC/C2=N/O 13116628 PGEAWYODMNZPGJ-ZROIWOOFSA-N 250.298 2.025 30 40 CEEB C[C@H](C#N)Sc1nnc(-c2ccc3c(c2)OCO3)o1 5018644 LZDZIZMRRPIDMZ-SSDOTTSWSA-N 275.289 2.469 30 40 CEEB Cc1c(F)cccc1NCC(=O)N(CCC#N)CCC#N 95414063 QHEFXAOBZBGCQH-UHFFFAOYSA-N 288.326 2.202 30 40 CEEB C/C(=N\Nc1nc(SCC#N)n[nH]1)c1ccc(F)cc1 20608322 UIDKHBASVSHXGD-LZYBPNLTSA-N 290.327 2.396 30 40 CEEB C=CCN1CCCN(C(=O)c2ccc(F)cc2F)CC1 72252704 WTEITAVNQBDOFV-UHFFFAOYSA-N 280.318 2.299 30 40 CEEB Nc1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1 77024201 SCOVACFZFWIZCG-UHFFFAOYSA-N 255.252 2.481 30 40 CEEB COC(=O)[C@H]1CCCC[C@H]1NC(=O)c1sccc1C#N 96460933 RJYGDTUCOMTOFK-WDEREUQCSA-N 292.360 2.081 30 40 CEEB C=CCc1cc(CN2CCOC[C@H]2C)cc(OC)c1O 96489976 QADGWXTZXQVRFU-GFCCVEGCSA-N 277.364 2.350 30 40 CEEB C=C(C)CN(CC)C(=O)CS(=O)(=O)c1ccc(C)cc1 69050853 KSISYKHKZXXPSG-UHFFFAOYSA-N 295.404 2.193 30 40 CEEB Cc1nc(-c2ccc(CC(=O)NCC#N)cc2)cs1 60336339 RODSKXVLXHIUNG-UHFFFAOYSA-N 271.345 2.301 30 40 CEEB CC1(C)Oc2ccc3ccc(=O)oc3c2[C@H](/C=N\O)C1=O 13154721 KLYUTOYMOGYVCW-JUAVFEPTSA-N 287.271 2.077 30 40 CEEB CCOC(=O)/C(Cc1ccc2ccccc2n1)=N\O 16954395 CTVQLBFIRMEBNQ-SSZFMOIBSA-N 258.277 2.171 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(N)=O)cc1 33010776 WNTJKBZTBLUPGH-UHFFFAOYSA-N 283.243 2.358 30 40 CEEB CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 160692 RVPQHWSMWINUKC-WOJGMQOQSA-N 293.326 2.383 30 40 CEEB N#Cc1ccc(CCC(=O)NCCCOCC2CC2)cc1 32845860 HUXUSXJPMOFVPZ-UHFFFAOYSA-N 286.375 2.424 30 40 CEEB C=CCNC(=S)N1CCN(c2ccc(F)cc2)CC1 2771101 NPRIMUJMGCBOBL-UHFFFAOYSA-N 279.384 2.008 30 40 CEEB CCOc1ccc(NC(=O)C[n+]2ccc(C)cc2)cc1 4967354 KFMSRDZSKJQKFP-UHFFFAOYSA-O 271.340 2.320 30 40 CEEB CC(=O)SCC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 9366990 YTGYWPIHLOAEEY-VIFPVBQESA-N 273.317 2.019 30 40 CEEB C=CCNC(=O)[C@H](C)Nc1ccc(NC(=O)CC)cc1 48674412 MJIPNVCJMKSKAR-NSHDSACASA-N 275.352 2.138 30 40 CEEB NC(=O)COc1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1 408905532 YVLWSMQCWLFRFU-MFOYZWKCSA-N 299.286 2.210 30 40 CEEB Cn1cc(/C=C\C(=O)c2ccc3c(c2)OCCO3)cn1 6828149 TWOXCFPDUVMANV-RQOWECAXSA-N 270.288 2.087 30 40 CEEB N/C(=N\C1CC1)NCCc1coc(-c2ccc(F)cc2)n1 69350326 PPABQRWXMXCPIX-UHFFFAOYSA-N 288.326 2.090 30 40 CEEB C#CCNC(=O)c1cc([N+](=O)[O-])ccc1SCCC 96500219 TZDNIPOUQPIKDE-UHFFFAOYSA-N 278.333 2.460 30 40 CEEB C=CCN(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 66560355 DXCDEQJSYJJGBE-CQSZACIVSA-N 283.368 2.001 30 40 CEEB N#Cc1ccsc1NC(=O)Cn1c(=O)oc2ccccc21 49026019 VDZDDHPWTACNDF-UHFFFAOYSA-N 299.311 2.166 30 40 CEEB CC[C@@H](/C(=N/O)c1cccc(F)c1)S(=O)(=O)CC 96524613 MFNFDOPUEHZGCX-DLGQCPFBSA-N 273.329 2.217 30 40 CEEB COC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 161448 HDRIGUQRECFCAK-MRVPVSSYSA-N 288.181 2.394 30 40 CEEB CCn1nc(C)cc1NC(=O)c1ccc(C#N)cc1 13656475 CNTWBGPBQXBNTB-UHFFFAOYSA-N 254.293 2.335 30 40 CEEB C=CCNC(=O)CSc1nccc(-c2ccco2)n1 2789652 UMOQZAUANYFFDN-UHFFFAOYSA-N 275.333 2.131 30 40 CEEB C=CCNC(=O)CSc1nnc(-c2ccc(C)cc2)o1 4935373 DGSWYIFNEJSSTL-UHFFFAOYSA-N 289.360 2.439 30 40 CEEB C=CCN1C(=O)/C(=C/c2cccnc2)SC1=S 1191636 LWSCLWGYXQLKQQ-YFHOEESVSA-N 262.359 2.469 30 40 CEEB NC1=[N+](CC(=O)c2ccc(Cl)cc2)Cc2ccccc21 100810327 NNOFMCUKNXPQSG-UHFFFAOYSA-O 285.754 2.454 30 40 CEEB C(=C/c1ccccc1)\C=N\Nc1ccc2nncn2n1 37866143 XCOJLYRENFEJFB-ZMZMSIHFSA-N 264.292 2.235 30 40 CEEB NC(N)=Nc1nc(-c2cc3ccccc3o2)cs1 58666728 KRWKLMHPWVUBPN-UHFFFAOYSA-N 258.306 2.461 30 40 CEEB Cc1nn(-c2cc(Nc3ccccc3)ncn2)c(N)c1C#N 8715290 KKHDASYTGZCACZ-UHFFFAOYSA-N 291.318 2.168 30 40 CEEB CCCCOc1ccc(/C(C)=N/NC(N)=S)cc1 4813545 ZSWMEMGVTQPUEW-XNTDXEJSSA-N 265.382 2.423 30 40 CEEB O=C1/C(=C\c2ccc(-n3cncn3)c(F)c2)Cn2cccc21 96947699 RVWGOGCDAGODDV-SDQBBNPISA-N 294.289 2.488 30 40 CEEB C=C(C)COc1cccc(C(=O)NC2CCN(C)CC2)c1 219795224 WPRBMMHDENCPLG-UHFFFAOYSA-N 288.391 2.466 30 40 CEEB C/C(=N/Nc1ncccc1[N+](=O)[O-])c1cccnc1 5412341 NHFBDRURIXEZKZ-DHDCSXOGSA-N 257.253 2.221 30 40 CEEB O=[N+]([O-])c1cc(/C=N/c2nc[nH]n2)c(O)c2ccccc12 8381939 MMIJDAIXUDFAQJ-MKMNVTDBSA-N 283.247 2.322 30 40 CEEB CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1c1ccc(C#N)cn1 69668443 CDMGNDTWMQKERM-GJZGRUSLSA-N 298.390 2.323 30 40 CEEB C=CCNC(=O)NCCOc1ccc(Cl)cc1 32862538 ROIZTXLIKICQMH-UHFFFAOYSA-N 254.717 2.204 30 40 CEEB C[C@H](CC[S@@](C)=O)Nc1ncc(C#N)cc1Cl 76092988 PCYOZIJEFJGXHK-RBHXEPJQSA-N 271.773 2.176 30 40 CEEB CN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccco1 4785732 NMJLIPMUZUFODH-VAENJDROSA-N 270.379 2.277 30 40 CEEB O=C1N[C@H](c2ccccc2F)C(C(=O)c2ccco2)=C1O 4901635 SOLISFVLDGSKFO-GFCCVEGCSA-N 287.246 2.285 30 40 CEEB O=C1Nc2ccccc2/C1=N\c1ccc([N+](=O)[O-])cc1O 18105863 TZQDMHSLZGSZEQ-UHFFFAOYSA-N 283.243 2.373 30 40 CEEB CN1CCc2nc(NC(=O)c3cccc(C#N)c3)sc2C1 12980471 LOSURLSWVVBTKX-UHFFFAOYSA-N 298.371 2.255 30 40 CEEB Cc1cnn(C[C@@H]2CCCN2c2nnc(C)c(C)c2C#N)c1 70003801 UYGUITRHCOQLLS-AWEZNQCLSA-N 296.378 2.139 30 40 CEEB OCC#CCSc1nnc(-c2cccc(Cl)c2)o1 9614818 CXWKDTFSIUCQFW-UHFFFAOYSA-N 280.736 2.478 30 40 CEEB Cn1cc(CCCNc2ccc(Cl)c(C#N)n2)cn1 67371422 VQLVISFEESGLRO-UHFFFAOYSA-N 275.743 2.385 30 40 CEEB C=C(C)CN(CC)C(=O)c1cc(S(C)(=O)=O)ccc1F 95953889 MQMLDJYHXBIXCX-UHFFFAOYSA-N 299.367 2.267 30 40 CEEB C=C(C)CS[C@@H]1CCCN(c2cnn(C)c2)C1=O 89914062 WWIUVLAPVPHJSA-GFCCVEGCSA-N 265.382 2.225 30 40 CEEB CC1CCN([C@H](C/N=C(\N)N(C)C)c2ccccc2)CC1 170909459 HFCJDTRUMNGBDT-MRXNPFEDSA-N 288.439 2.336 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccncc1 96057825 QVVVBMQIYHRNID-ARFHVFGLSA-N 274.364 2.016 30 40 CEEB C[C@H](C#N)C(=O)N1CC(C)(C)O[C@](C)(C(F)(F)F)C1 336513758 YESAZXKYHTVQPA-KCJUWKMLSA-N 278.274 2.104 30 40 CEEB C=CCNc1nn(-c2ccccc2Cl)nc1C#N 256045926 BSZHDVPNFFLLHD-UHFFFAOYSA-N 259.700 2.390 30 40 CEEB N#CCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-] 113703718 LNOURQTWBQTLFU-UHFFFAOYSA-N 284.069 2.209 30 40 CEEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)C1 13459496 RNGGDQGPILKTQU-SFYZADRCSA-N 288.299 2.274 30 40 CEEB N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCCO 16430707 QRIFENPHKBKUHQ-UHFFFAOYSA-N 278.358 2.059 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 22475063 IVKXDPBOVUPHLO-UHFFFAOYSA-N 282.324 2.340 30 40 CEEB c1cc(OC[C@H]2CO2)c2ccc(OC[C@H]3CO3)cc2c1 47199 MEVBAGCIOOTPLF-UONOGXRCSA-N 272.300 2.395 30 40 CEEB C#CCNC(=O)NCc1ccccc1OC(F)(F)F 40477817 MBPLKRGEWZYMOA-UHFFFAOYSA-N 272.226 2.018 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC#N)C2 2286929 SDQDSZGBWUYDAM-HEHGZKQESA-N 279.404 2.344 30 40 CEEB CN(C(=O)COc1ccccc1C#N)C1=CCCC1 32906884 OIPPVMRDQJGRCJ-UHFFFAOYSA-N 256.305 2.463 30 40 CEEB CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1Cl 8227984 LZZYYQNRWYEINU-QMMMGPOBSA-N 275.695 2.453 30 40 CEEB CN(C)/C=N/c1cnn(-c2ccccc2)c(=O)c1Cl 8663845 XPEJTORUDDWCBB-OQLLNIDSSA-N 276.727 2.107 30 40 CEEB N#CCCCS(=O)(=O)N1CCC[C@@H]1c1ccco1 72286585 BTWQYPCEWOCAAC-LLVKDONJSA-N 268.338 2.050 30 40 CEEB CCCCCCCNC(=O)C(=O)NCCc1ccccc1 111501274 IJBHCGDAVKSLBX-UHFFFAOYSA-N 290.407 2.432 30 40 CEEB Cc1nc2n(c1C)CCN(Cc1ccccc1C#N)C2 65464637 GWHWAJYONDZPAD-UHFFFAOYSA-N 266.348 2.387 30 40 CEEB COCCn1cc2c(n1)[C@H](Nc1ccc(C#N)cn1)CCC2 96002467 PQBJXZRFFGKTLJ-CQSZACIVSA-N 297.362 2.286 30 40 CEEB Cc1cccc(OC[C@@H](O)CNc2ccc(C#N)nc2)c1 91459507 KJLWJIQBPWFCHE-HNNXBMFYSA-N 283.331 2.114 30 40 CEEB N#Cc1ccc(NC(=O)N[C@H]2CCN3CCC[C@@H]3C2)cc1 95949456 YIRHHZSJHNXRFU-LSDHHAIUSA-N 284.363 2.307 30 40 CEEB N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1C=C[C@H](CO)C1 95963393 IMRCXIVXAFUBOQ-WCBMZHEXSA-N 283.253 2.321 30 40 CEEB CN/C(=N/[C@H](C)c1cccs1)NCCN1CCCCC1 95959604 DMSIBPQBIDLZKZ-CYBMUJFWSA-N 294.468 2.460 30 40 CEEB CC(=O)C(=NNc1ccccc1Br)C(C)=O 38853712 NGSSULJQBGAHOY-UHFFFAOYSA-N 283.125 2.395 30 40 CEEB C=CCNC(=S)Nc1nc(Cl)cc(N2CCCC2)n1 225926281 OTOREECUDPJUDG-UHFFFAOYSA-N 297.815 2.203 30 40 CEEB N#Cc1cnn(C(=O)CCSc2ccccc2F)c1N 96407834 OLWQRCODOUQGFC-UHFFFAOYSA-N 290.323 2.299 30 40 CEEB CN(C)CCn1c(C(F)(F)C#N)nc2ccccc21 242722785 XUWJQHHRXVZKGL-UHFFFAOYSA-N 264.279 2.213 30 40 CEEB CC(C)N(CCC#N)C(=O)CN(C)c1ccccc1 59371490 MOLBJTHNIUIBSU-UHFFFAOYSA-N 259.353 2.273 30 40 CEEB NCCOCCC(F)(C(F)(F)F)C(F)(F)F 1083811833 WJSIXCOFKDGAKP-UHFFFAOYSA-N 257.149 2.185 30 40 CEEB N#Cc1c(OCC(=O)O)nc(-c2ccco2)c2c1CCC2 12324526 WEYLUZJPVITMOW-UHFFFAOYSA-N 284.271 2.165 30 40 CEEB N#Cc1ccc(NC(=O)COc2ccc(C=O)cc2)cc1 14737681 DMKPXPWTPYAFTC-UHFFFAOYSA-N 280.283 2.388 30 40 CEEB COc1ccccc1N[C@@]1(C#N)C(=O)Nc2ccccc21 201711 JPEIHHNQYBANKM-MRXNPFEDSA-N 279.299 2.478 30 40 CEEB COc1ccccc1N/N=C1/COC(C)(C)CC1=O 102634774 PKOLYRAASKBVEU-WJDWOHSUSA-N 262.309 2.231 30 40 CEEB N#Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1 3324158 CEGCAGOHKMPJDW-UHFFFAOYSA-N 290.319 2.176 30 40 CEEB Cn1cc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cn1 12980533 RMYZEPYFLAXZEJ-RUDMXATFSA-N 295.342 2.443 30 40 CEEB CCC(CC)/C(O)=N/S(=O)(=O)N1CCCCC1 48869668 YPKQZFRQSDKYJP-UHFFFAOYSA-N 262.375 2.110 30 40 CEEB CCOC(=O)c1sc(N/N=C/c2cccnc2)nc1C 3961732 QQVLMNNJQMLEQL-OVCLIPMQSA-N 290.348 2.469 30 40 CEEB COCCNC(=S)N/N=C1/C[C@H](C)CC(C)(C)C1 13684378 XNRQGFRCISDTHB-NVRAKJRWSA-N 271.430 2.299 30 40 CEEB COc1ccc(-c2cc3nc(C)c(C#N)c(N)n3n2)cc1 408921229 MMOKHDMTEIFUIH-UHFFFAOYSA-N 279.303 2.167 30 40 CEEB CC(=O)[C@@H](C)/C(C)=N/CC/N=C(/C)[C@@H](C)C(C)=O 22872501 APBXBAKAIRYGNE-NUBFGRNJSA-N 252.358 2.358 30 40 CEEB N#Cc1c(F)cccc1SCCN1CCOCC1 90069530 KEWAXGJZLXALOO-UHFFFAOYSA-N 266.341 2.122 30 40 CEEB N#CCSCCCSc1ncnc2nc[nH]c12 75076651 QPBYVGSLFMEJSN-UHFFFAOYSA-N 265.367 2.092 30 40 CEEB C[C@H]1c2cccn2CCN1C(=O)COc1ccc(C#N)cc1 30266424 DNMOSEYZQVYOBH-ZDUSSCGKSA-N 295.342 2.342 30 40 CEEB O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)Cl 80443951 BLFUBCBUJHLGGX-UWTATZPHSA-N 296.547 2.072 30 40 CEEB C[C@H](CC#N)N1CCCN(c2ccc(C#N)cc2)CC1 49442813 BKNFHEITRMVFMY-CQSZACIVSA-N 268.364 2.373 30 40 CEEB COc1ccc(-c2nn(CCC#N)cc2C(=O)N(C)C)cc1 5000350 LPUAHAONUZEXNY-UHFFFAOYSA-N 298.346 2.174 30 40 CEEB CCOC(=O)C/C(=N/c1cc(C)on1)N(CC)CC 16957484 RKPNYZXGJATCOO-OWBHPGMISA-N 267.329 2.308 30 40 CEEB N/N=C(/C=C1/C(=O)Nc2ccccc21)c1ccccc1 18203696 QQEUPHGOFZYODT-XIHFDNFTSA-N 263.300 2.385 30 40 CEEB C/C(=N/NC(=S)N1CCC(C)CC1)c1nccnc1C 5519356 MCPVIHVWXJBYNX-ATVHPVEESA-N 291.424 2.115 30 40 CEEB CC1(C)Oc2ccc3ccc(=O)oc3c2C/C1=N/O 225568 UTAYRBLJTNHOGF-PTNGSMBKSA-N 259.261 2.337 30 40 CEEB biogenic COc1ccccc1N[C@]1(C#N)C(=O)Nc2ccccc21 201707 JPEIHHNQYBANKM-INIZCTEOSA-N 279.299 2.478 30 40 CEEB CCNC(=O)CCCC(=O)[C@H](C#N)c1nc2ccccc2[nH]1 76764571 VZEVTHWVSXTDPN-NSHDSACASA-N 298.346 2.046 30 40 CEEB C[C@H](NC(=O)C(C)(C)C)C(=O)Nc1cccc(C#N)c1 32902013 VXBZOWQSFFQLOO-JTQLQIEISA-N 273.336 2.048 30 40 CEEB CS(=O)(=O)Nc1ccccc1C/N=C(\O)C1CCC1 32930701 BWVSVIDMMWCVBF-UHFFFAOYSA-N 282.365 2.315 30 40 CEEB C=C(C)[C@@H]1CC[C@@](C)(N2CCOCC2)/C(=N/O)C1 25173217 LADFPSWRESZXCA-QVAJCFKASA-N 252.358 2.284 30 40 CEEB CCCNC(=O)CSc1nc(C)cc(C)c1C#N 12965370 DZUBOGFMYDRUDE-UHFFFAOYSA-N 263.366 2.188 30 40 CEEB CN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(O)cc1 4785557 JHHJNTPRJIKLDL-LWHXSLQUSA-N 296.417 2.390 30 40 CEEB Cc1ccc(C)c(/C=N/Nc2nc(C)cc(=O)[nH]2)c1 18056890 ITVRDAPFLZMAIK-OVCLIPMQSA-N 256.309 2.141 30 40 CEEB C=CCNC(=S)N1CCc2cc(O)c(OC)cc2[C@H]1C 66087696 PGCUPACPWJXMOO-SNVBAGLBSA-N 292.404 2.380 30 40 CEEB C=CCO[C@@H]1C[C@H]2CN(Cc3cccs3)CCN2C1 96054962 AXYZGCIXDFWSOS-UONOGXRCSA-N 278.421 2.209 30 40 CEEB N#Cc1ccc(N2C[C@]3(CCN(CC4CC4)C3)CC2=O)cc1 96238864 FZHATRIULZACNE-GOSISDBHSA-N 295.386 2.397 30 40 CEEB Cc1ccoc1C(=O)NC1CCN(CCCC#N)CC1 58392276 HYFHBSCOBWGOBK-UHFFFAOYSA-N 275.352 2.086 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccccc2[N+](=O)[O-])C1=O 1166672 PERFCPIABQANAE-FLIBITNWSA-N 288.284 2.264 30 40 CEEB N#Cc1ccc([N+](=O)[O-])c(NCC[C@H]2CCOC2)c1 231779302 GNGBVNNOXBWZCZ-JTQLQIEISA-N 261.281 2.305 30 40 CEEB CSc1[nH]nc(NC(=O)COc2ccccc2)c1C#N 5237309 LABYOKJYHLCYJH-UHFFFAOYSA-N 288.332 2.021 30 40 CEEB C=CCNC(=O)CN1CCC(c2ccc(OC)cc2)CC1 12113916 BBQHSRWJWFPJNX-UHFFFAOYSA-N 288.391 2.177 30 40 CEEB O=C1C=C2CN(C(=O)OCc3ccccc3)C[C@H]2C1 1775937739 KVPOWDIYDUFSJT-CYBMUJFWSA-N 257.289 2.154 30 40 CEEB C=CCNC(=O)c1cnc2c(cnn2Cc2ccccc2)c1 22464988 SGWOANZOEZMBKR-UHFFFAOYSA-N 292.342 2.395 30 40 CEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCC1CC1 58268246 IWJUCFITXDOYPB-LLVKDONJSA-N 296.330 2.232 30 40 CEEB C=CCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl 2179149 DHRJYFJXGPBEAU-UHFFFAOYSA-N 296.175 2.466 30 40 CEEB CC(C)c1n[nH]c(/N=C(\O)[C@@H](C)OCC2CC2)n1 58420527 LKKHQOVJBDANCQ-MRVPVSSYSA-N 252.318 2.331 30 40 CEEB N#Cc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1 14187588 YKRDQKVYZPNUDY-UHFFFAOYSA-N 295.342 2.109 30 40 CEEB C[C@@H]1C/C(=N\O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 4568291 ZSYNRQKOEOBBOV-DTDJNPMZSA-N 263.293 2.108 30 40 CEEB N#Cc1ncn(-c2nc(-c3cccnc3)nc3ccccc23)n1 14272303 XXUQHAJFYPTDKX-UHFFFAOYSA-N 299.297 2.144 30 40 CEEB Cc1nn(-c2ccccc2)c(CN2CCOC[C@H]2C)c1C#N 91066367 GWHGMEDPBIIBSK-CYBMUJFWSA-N 296.374 2.273 30 40 CEEB CC1CCN(CC(=O)N[C@H](C#N)c2ccccc2F)CC1 95416900 XAWVUOWVMOAQLX-OAHLLOKOSA-N 289.354 2.238 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1ccc(Cl)cc1 218514145 KNFSLFQFLQEERB-WOPDTQHZSA-N 269.753 2.380 30 40 CEEB N#Cc1nc(COc2ccc3c(c2)OCO3)oc1NC1CC1 32104729 YJQGPSZTSNNPOC-UHFFFAOYSA-N 299.286 2.428 30 40 CEEB C[Si](C)(C)c1nn[nH]c1/C=N\C1CCCCC1 221833229 VWMYFGITTLRTOX-LCYFTJDESA-N 250.422 2.102 30 40 CEEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccnn1C)C2 95475617 XRHOUVXLYMEJIP-XFFZJAGNSA-N 284.315 2.260 30 40 CEEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2Cc1nccs1 253372841 GXDSNMNOBPSGGP-TUAOUCFPSA-N 250.367 2.309 30 40 CEEB C=CCN1CCCC[C@H]1c1cc(O)n2nccc2n1 257265074 LXFNDTOQZGBIKV-LBPRGKRZSA-N 258.325 2.148 30 40 CEEB N#CCCCN1CCC(C(=O)N2CCCCC2)CC1 53095809 WHBXPPOGAGPRDT-UHFFFAOYSA-N 263.385 2.015 30 40 CEEB CC(=O)N[C@@H]1CCCN(c2cc(Cl)ccc2C#N)C1 98018556 UXLMEVKEEDZNLS-CYBMUJFWSA-N 277.755 2.317 30 40 CEEB CC1(C)OB(c2cc(C#N)cc3[nH]ccc23)OC1(C)C 203562413 GZHUWMIKULBEKV-UHFFFAOYSA-N 268.125 2.339 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1cccc(OC)c1O 5410310 MQWWQDUKRWEMHE-NTUHNPAUSA-N 278.337 2.099 30 40 CEEB C=CCCC(=O)N1CCC[C@@H](Oc2ccncc2)C1 575606517 PFADACGSUVKNDF-CQSZACIVSA-N 260.337 2.418 30 40 CEEB COC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1=O 101416422 QFZLEIZVKWMNFT-QEKSWQHZSA-N 276.332 2.236 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(O)n[nH]c1N2 18195515 CGMFVYPLIOKUBB-LBPRGKRZSA-N 297.314 2.385 30 40 CEEB C=CCN1C(=O)CS/C1=N\N=C(/C)c1ccco1 33333513 RGRSVZMACMJJQA-CPUWGDESSA-N 263.322 2.121 30 40 CEEB C[C@@H]1[C@H]2CCC[C@@H](/C2=N/NC(N)=S)[C@@]2(O)CCCC[C@H]12 100644072 DVQKHKQWMFXJLD-NVQWWXAXSA-N 295.452 2.163 30 40 CEEB COc1ccc(/C=C\C(C)=N/C(=S)NC(N)=S)cc1 104377769 UKERCNSJXMCPHG-JJAYZNEJSA-N 293.417 2.287 30 40 CEEB O=C1CCN(/N=C\c2ccc(O)cc2O)c2ccccc2N1 55145324 NNQYWHNCZFFWMY-YVLHZVERSA-N 297.314 2.281 30 40 CEEB Cc1c(-c2nc3ccc(C(=O)O)cc3[nH]2)cc(C#N)n1C 44973985 UEAKCUIPBUNOCA-UHFFFAOYSA-N 280.287 2.447 30 40 CEEB N#C[C@@H]1CC[C@@H](OC(=O)c2ccc3c(c2)OCO3)C1 89800372 GZTIOLKHLLKMLN-MWLCHTKSSA-N 259.261 2.264 30 40 CEEB CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C1CC1 408717557 HTIJNUDYDXTMCI-UHFFFAOYSA-N 262.162 2.080 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cccn2C)cc1 3186084 FGQOZOMONIIPJE-UHFFFAOYSA-N 278.333 2.027 30 40 CEEB Cc1nn(C)cc1/C=N/Nc1nc2ccccc2[nH]1 5396553 DZXFVGXUQBQFKX-VGOFMYFVSA-N 254.297 2.051 30 40 CEEB N#Cc1cccnc1N1CC[C@H](COc2ccc(F)cn2)C1 1889091765 VRJLHXZZCCZBAC-LBPRGKRZSA-N 298.321 2.393 30 40 CEEB N#CCCCCN1CCn2c(nnc2-c2ccccc2)C1 76089652 RFQWKJLQZDOASO-UHFFFAOYSA-N 281.363 2.455 30 40 CEEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+]1(C)CCOCC1)C2 2282329 YVKUJXABNDTVLV-CPUCHLNUSA-N 296.431 2.221 30 40 CEEB C=CCSc1nnc(Cn2cnc3ccccc32)n1C 4126862 BOMBLBLXFVAFTK-UHFFFAOYSA-N 285.376 2.491 30 40 CEEB C=CCNC(=S)Nc1cccc(C(=O)OCC)c1 7368993 ACCPBTLIEHODKL-UHFFFAOYSA-N 264.350 2.336 30 40 CEEB CCCCCCCCNC(=O)C(=N\O)/C(C)=N\O 100931402 IXZNQEGCVJHQQT-HYQBVQLESA-N 257.334 2.143 30 40 CEEB CS(=O)(=O)N/N=C/c1cccc(Oc2ccccc2)c1 2771281 ROWXMDSKTGHYCT-RVDMUPIBSA-N 290.344 2.362 30 40 CEEB N#Cc1ccc(CCC(=O)Nc2ncccc2O)cc1 24617203 VTOOGVDVGWTOLC-UHFFFAOYSA-N 267.288 2.230 30 40 CEEB CCOc1ccc(/C=N\N2C(=O)CSC2=S)cc1 59402194 UQKLFFCASXRGII-QPEQYQDCSA-N 280.374 2.280 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)C[C@H](c1ccccc1)C(F)(F)F 102766102 QOIBTGHHHBATPB-WDEREUQCSA-N 298.264 2.177 30 40 CEEB N#Cc1cccc(CNC[C@H](O)c2ccccc2)c1 35116796 PUHGBITWVFKTNJ-INIZCTEOSA-N 252.317 2.381 30 40 CEEB C=C(C)CN(CC)C(=O)c1ccc(C(=O)O)s1 35185678 XWTSFKSYJLCBQG-UHFFFAOYSA-N 253.323 2.485 30 40 CEEB Cc1nn(Cc2ccccc2Cl)c(=O)c(C#N)c1C 57488232 CRKSCJGPBWDIBM-UHFFFAOYSA-N 273.723 2.434 30 40 CEEB COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1 20142934 PPOBCCQZIPXZLX-UHFFFAOYSA-N 283.331 2.076 30 40 CEEB C/C(=N\Nc1ncccn1)c1ccc2c(c1)OCCCO2 44666433 OMPVVFBNUJCLFF-WOJGMQOQSA-N 284.319 2.474 30 40 CEEB C=CCn1c([C@@H]2CC(=O)N(C)C2)nc2ccccc21 4945574 SDKRNSPQFYJCNY-LLVKDONJSA-N 255.321 2.168 30 40 CEEB N#CCNC(=O)CCc1ncc(-c2ccc(F)cc2F)o1 69348770 GKLCXODKBHIERE-UHFFFAOYSA-N 291.257 2.192 30 40 CEEB CCOc1ccc(C(=O)Cn2ccc(C)c(C#N)c2=O)cc1 95941593 RMAQYQBNLRYVTG-UHFFFAOYSA-N 296.326 2.310 30 40 CEEB Cc1ccc(S(=O)(=O)NC2(C#N)CCCCC2)cc1 35572190 PFKWBUMANLCJPF-UHFFFAOYSA-N 278.377 2.500 30 40 CEEB CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC#N 96193643 IXPPDRZIONZDFO-WQLSENKSSA-N 286.287 2.304 30 40 CEEB CN(CCC#N)C(=O)CN1CCC[C@H]1c1cccs1 53096075 MEKDZSZZFZDSLD-LBPRGKRZSA-N 277.393 2.257 30 40 CEEB C=CCNC(=O)Nc1ccc(C(=O)NC(C)C)cc1 48104427 MRBODAGZRBNWLH-UHFFFAOYSA-N 261.325 2.132 30 40 CEEB C#CCN(CC#CC)C(=O)c1ccnc(SCC)c1 72296999 SZVSHKWNFKWZBM-UHFFFAOYSA-N 272.373 2.292 30 40 CEEB C#CCNC(=O)COc1ccc(Cl)cc1Cl 18891218 BMYYEUCKHJHYEM-UHFFFAOYSA-N 258.104 2.122 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)Nc1nonc1N2 12321764 HKUVJDPQOJPRBQ-ZDUSSCGKSA-N 298.302 2.361 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)[C@H](OC)c1ccccc1 50437639 ZJTAMOHDDSEMSG-GXTWGEPZSA-N 260.337 2.382 30 40 CEEB C=C(Cl)Cn1cnc2cc(OC)c(OC)cc2c1=O 20715037 HOYMVWTZFYNZSY-UHFFFAOYSA-N 280.711 2.166 30 40 CEEB C=CCn1c(S[C@H]2CCCC(=O)C2=O)nnc1C1CC1 102226806 FPSFQVBLLFCMEG-NSHDSACASA-N 291.376 2.124 30 40 CEEB N#Cc1ccc(NCCNC(=O)CC2CCCCC2)nc1 32828142 MCYKQNUHWCNHLW-UHFFFAOYSA-N 286.379 2.452 30 40 CEEB C#CCNC(=O)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 78926014 XARYXINBNULHSU-ALOPSCKCSA-N 297.402 2.114 30 40 CEEB COc1cc(C)c(/C=N/NC(N)=S)cc1C(C)C 59166411 AHLMRXBBMLYHFI-VIZOYTHASA-N 265.382 2.294 30 40 CEEB N#Cc1cccc(CN[C@@H]2CCCN(c3ncccn3)C2)c1 42797483 QOXNIXWXDPMYNZ-MRXNPFEDSA-N 293.374 2.107 30 40 CEEB O=C(O)[C@H](/N=C\c1ccccc1)[C@H](O)c1ccccc1 104327795 XSLGZWLJBJNJJZ-FNBYNPPRSA-N 269.300 2.292 30 40 CEEB CN(Cc1ccc2c(c1)OCCO2)c1ncccc1C#N 36226952 IXAUKKSBQJDSHT-UHFFFAOYSA-N 281.315 2.361 30 40 CEEB C=C[C@H](O)C#CC#C[C@H](O)/C=C/CCCCCCCCO 14616226 MLGPZCOVWKAPPH-OBNAIBOFSA-N 290.403 2.180 30 40 CEEB biogenic Nc1cnc(C(F)(F)C(F)(F)C(F)(F)F)nc1 306145938 WRTNOJJBPLHROM-UHFFFAOYSA-N 263.116 2.348 30 40 CEEB COCc1ccccc1NCC(=O)NC1(C#N)CCCC1 55848994 VXHQWITWNRGTCA-UHFFFAOYSA-N 287.363 2.197 30 40 CEEB C=CCC(C(=O)OCC)(C(=O)OCC)[C@@H](C)OCC 1697130 OJIKMKUZHITISE-LLVKDONJSA-N 272.341 2.100 30 40 CEEB O=C(N/C=N/O)NOCc1ccc(Cl)c(Cl)c1 3029803 XOYMMZFUHNYTRL-UHFFFAOYSA-N 278.095 2.142 30 40 CEEB CCOC(=O)/C(=C/c1coc2ccccc2c1=O)C(C)=O 5672496 CXYRKTRMKISWJP-MDWZMJQESA-N 286.283 2.329 30 40 CEEB Cc1nc(N)nc(O)c1CCC/N=C/c1ccccc1 18257993 DQIDYTHKSXLCQM-LICLKQGHSA-N 270.336 2.125 30 40 CEEB CC/N=C1\S/C(=C\c2ccc(O)c(O)c2)C(=O)N1CC 5372376 ZIASUVUSYWJTSG-YHININJHSA-N 292.360 2.410 30 40 CEEB C=CCN(CC=C)C(=O)N[C@@H]1CCN(c2ccccc2)C1=O 69476113 OTDZUWWYSHHILI-OAHLLOKOSA-N 299.374 2.176 30 40 CEEB CCOCCC(=O)[C@@H](C#N)c1cccc(OC)c1OC 2042813 JQAULPZJMFEUNC-LBPRGKRZSA-N 277.320 2.307 30 40 CEEB Cc1ccc(OC2CCN(c3nccnc3C#N)CC2)nc1 96013759 AQGAWLSNZHWGKF-UHFFFAOYSA-N 295.346 2.100 30 40 CEEB COc1ccccc1[C@@H](C)N(C)CC(=O)N(C)CCC#N 47886399 CSGQRRUINMNHJF-CYBMUJFWSA-N 289.379 2.060 30 40 CEEB CCN(CCC#N)C(=O)NCCc1ccc(F)cc1 58140668 BBUYSAQQONKLLY-UHFFFAOYSA-N 263.316 2.313 30 40 CEEB N#Cc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)nc1 58344659 MKGSGBROALEKEA-UHFFFAOYSA-N 298.390 2.182 30 40 CEEB O=C(NCC#Cc1ccccc1)c1cnc2ccccc2n1 12935232 AWOJXABKGICSHH-UHFFFAOYSA-N 287.322 2.411 30 40 CEEB CN(C)c1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1 5376809 MHMJRKOZOFOSAN-CNHKJKLMSA-N 290.758 2.224 30 40 CEEB Cn1cccc1[C@@H]1COCCN1C(=O)c1ccc(C#N)cc1 97095792 MGHUPHYNBPDURW-INIZCTEOSA-N 295.342 2.110 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N(C)c1ccc(C)c(N(C)C)c1 95439837 GTPHRSLVECNJGY-CYBMUJFWSA-N 295.408 2.129 30 40 CEEB C[C@H]1CCCCN1C(=O)CNc1cccc(C#N)c1 72272707 ITFNVMRGFJFREY-LBPRGKRZSA-N 257.337 2.371 30 40 CEEB CCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217987011 BNCFVMZSPYBUCQ-UONOGXRCSA-N 279.361 2.088 30 40 CEEB COC(=O)c1ccc(C(=O)N(CC#N)C2CCCC2)cc1 75143054 NUQWFKILYBYBBD-UHFFFAOYSA-N 286.331 2.382 30 40 CEEB CCOc1nc(N)c(C#N)c(-c2cccc(OC)c2)c1C#N 19152655 RXISXVFFZIFTAN-UHFFFAOYSA-N 294.314 2.481 30 40 CEEB C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 4321047 QIAUZMVDMHVOGB-YIKLSBPPSA-N 296.326 2.196 30 40 CEEB C#C[C@@](O)(c1ccccc1)c1ccc(N2CCOCC2)cc1 5409803 QYFQIRGYFJJVNQ-LJQANCHMSA-N 293.366 2.392 30 40 CEEB Cc1c([C@H](C)NC(=O)c2cccc(C#N)c2)cnn1C 24998594 QUUIWVQGXIMREZ-JTQLQIEISA-N 268.320 2.091 30 40 CEEB CC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])N1CCCCC1 15219497 BTVSCGBRWMNPKS-PEZBUJJGSA-N 290.323 2.395 30 40 CEEB Cc1nc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 23043203 KGNNNHGWRUHPHS-UHFFFAOYSA-N 290.392 2.070 30 40 CEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN=C1c1ccccc1 104860797 UNDLIDLRRPVYOG-WOAIOEOISA-N 269.348 2.378 30 40 CEEB NC(=S)N/N=C\c1c[nH]c2cc(C(F)(F)F)ccc12 56677978 JTAMFBIWHQLQNB-ZWSORDCHSA-N 286.282 2.354 30 40 CEEB COc1ccccc1CNC(=O)c1cccc(C#N)c1 3518746 IUOOCVQRYXOLRZ-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB C#CCN(Cc1c[nH]nc1-c1cccnc1)CC1CC1 92099568 VYKKCMRMSZIYRD-UHFFFAOYSA-N 266.348 2.317 30 40 CEEB C#CCOc1ccc(NC(=O)N[C@@H](CO)CC(C)C)cc1 96409722 MZRKJYYMAUULBK-CQSZACIVSA-N 290.363 2.227 30 40 CEEB CC/N=C(/NC)NCc1ccccc1-n1nc(C)cc1C 95975828 QNBQZMWTBBMCJU-UHFFFAOYSA-N 285.395 2.174 30 40 CEEB C[C@@H](CC#N)N1CCC(CN2CCCCC2=O)CC1 72663808 SSIMFZOTOFZGFY-ZDUSSCGKSA-N 263.385 2.013 30 40 CEEB CC(C)C1CCC(C(=O)ON2C(=O)CCC2=O)CC1 72399962 UXLRCUGBVTVSEE-UHFFFAOYSA-N 267.325 2.056 30 40 CEEB N#Cc1ccccc1S(=O)(=O)N1[C@H]2C=CC[C@H]1CC2 218763900 KLDWSILWBQYRCT-STQMWFEESA-N 274.345 2.040 30 40 CEEB Cc1ccnc(S(=O)(=O)/N=C(\O)c2cc(C)oc2C)c1 79306275 BJWIBRSZAYWXEJ-UHFFFAOYSA-N 294.332 2.293 30 40 CEEB C=CCN(CC=C)C(=O)N[C@@H]1CCCC[C@@H]1OC 74760070 FWRVGTVKUCCULH-OLZOCXBDSA-N 252.358 2.328 30 40 CEEB Cc1cccc2c1NC(=O)/C2=N\Nc1cccnc1 223731666 DFIWXXUBZIAEKK-UHFFFAOYSA-N 252.277 2.158 30 40 CEEB COC[C@@H]1CN(c2ccc(C#N)c(Cl)c2)CCO1 78342863 ISHQWFIGMXUASS-LBPRGKRZSA-N 266.728 2.063 30 40 CEEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)n1ncnc1N2 65687 XZPZEUHPBYTUFP-AWEZNQCLSA-N 282.303 2.006 30 40 CEEB C=CCNC(=O)C(=O)Nc1ccc(OCCCCC)cc1 3085861 NZVRLRWUZIRJGP-UHFFFAOYSA-N 290.363 2.496 30 40 CEEB COc1ccc(/C=N/Nc2nc(C(=O)O)cs2)cc1 3921221 YCNIXGVMYLIPTR-AWNIVKPZSA-N 277.305 2.296 30 40 CEEB Cc1cc(NC[C@H](C)O)n2c(nc3ccccc32)c1C#N 26134955 SRSREYJEASJHDD-NSHDSACASA-N 280.331 2.460 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)c1cccn1C 10031186 HCERSBAJHOLWMX-UHFFFAOYSA-N 270.288 2.167 30 40 CEEB Cc1nc(NC(=O)c2cnns2)sc1SCC#N 48697984 SBQLPWHSEOLWKX-UHFFFAOYSA-N 297.390 2.171 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccn1 13127375 AXINRORZJNPDMX-AWEZNQCLSA-N 295.346 2.331 30 40 CEEB Cc1ccccc1Cn1nc(C)c(C)c(C#N)c1=O 7384637 MSLUYYJNEQCOOE-UHFFFAOYSA-N 253.305 2.089 30 40 CEEB Cc1cc(C)nc([C@H](C#N)C(=O)CCc2cscn2)n1 71905012 ITQHQMNEEDRPGI-GFCCVEGCSA-N 286.360 2.359 30 40 CEEB C=CCc1cc(C(=O)N[C@@H](C)COC)ccc1OC 408702521 HPQKWMACQKUJIE-NSHDSACASA-N 263.337 2.188 30 40 CEEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(N(C)C)cc1 76236656 GHPZNONMAQOOHL-OAHLLOKOSA-N 287.363 2.312 30 40 CEEB CC(=O)Oc1ccc(NC(=O)C(C)(C)C)cc1C#N 225785706 MDHLTTDLCDGBJH-UHFFFAOYSA-N 260.293 2.468 30 40 CEEB C=CCN(CC=C)c1ccc(S(=O)(=O)CC)c(N)c1 42783767 QONFTUOZJYTGJZ-UHFFFAOYSA-N 280.393 2.241 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@](C)(/C=N/O)[C@@H](F)C1 95629952 XOKYQYAOCSZDMU-JXPSKLBISA-N 260.309 2.432 30 40 CEEB Cn1cc(C#N)cc1C(=O)N1C[C@H]2CCCC[C@H]2C1 98018931 AJWATSFMIHKDBP-BETUJISGSA-N 257.337 2.159 30 40 CEEB CC1(C)O[C@@H](C=O)[C@H]2CC(=O)c3c(O)cccc3[C@]2(C)O1 5028864 YPAQTBZRNDBYEC-HICWGWBUSA-N 290.315 2.160 30 40 CEEB C=C(C)COC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC(=C)C 16970220 NSGOWXXXQXSFTF-XDQVBPFNSA-N 294.347 2.019 30 40 CEEB C=CCOc1c(Br)cc(C(N)=O)cc1OC 226305900 KHWAGJJHDKSRIX-UHFFFAOYSA-N 286.125 2.121 30 40 CEEB COc1cc2c(cc1O)CN([C@H]1CC=CC(=O)C1)CC2 4273387 KPFDTKAOHXDAOC-ZDUSSCGKSA-N 273.332 2.047 30 40 CEEB C[C@H]1CN(CCC(=O)Nc2sccc2C#N)[C@@H](C)CO1 27643420 INEOJYWVNZWDAC-QWRGUYRKSA-N 293.392 2.058 30 40 CEEB N#Cc1ccc(C(=O)Nc2ccc(-n3ccnc3)nc2)cc1 28024912 SARQAYXDOCYKSE-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB CCC[C@H](C#N)NS(=O)(=O)c1ccc(Cl)s1 40363912 NXLLFHNNTNDNFD-SSDOTTSWSA-N 278.786 2.372 30 40 CEEB COc1ccccc1[C@@H](O)CNc1nnc(C)c(C)c1C#N 40520243 KPWHCUWMWPFHDL-AWEZNQCLSA-N 298.346 2.119 30 40 CEEB CCOC(=O)O[C@H](C#N)c1cccc(OC)c1OC 1871368 GWWVYPYNGQHIAU-LLVKDONJSA-N 265.265 2.442 30 40 CEEB N#CCc1ccc(NC(=S)NC[C@H]2CCCO2)cc1 7369113 LJGSWWUCGBRSJP-CYBMUJFWSA-N 275.377 2.218 30 40 CEEB CC(C)(C#N)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 71972008 ZJNDMHHGRSXXAF-UHFFFAOYSA-N 259.265 2.034 30 40 CEEB Cc1nc(CSc2nc(N)c(C#N)cc2C#N)cs1 25607382 DRLKASMYSGXDMW-UHFFFAOYSA-N 287.373 2.464 30 40 CEEB CNC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 3562626 IFQIBMVSQIHIHN-UHFFFAOYSA-N 279.299 2.170 30 40 CEEB CCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC 13113910 OJYOXWFALNHYGF-NSIKDUERSA-N 287.699 2.099 30 40 CEEB C#CCOC(=O)CCCC(=O)Nc1cccc(C)c1 4503269 HETJGJFUMGOCFV-UHFFFAOYSA-N 259.305 2.280 30 40 CEEB C=C(C)CSc1n[nH]c(=O)n1CCc1ccccc1 7346346 HQRPZEJTBRNIGO-UHFFFAOYSA-N 275.377 2.482 30 40 CEEB N#Cc1ccc(N2CCN(c3ccccc3)CC2)c(N)c1 35674224 BRLFIRUFXFYGIN-UHFFFAOYSA-N 278.359 2.467 30 40 CEEB Cc1ccc(S(=O)(=O)OCC[C@@H](O)C(F)(F)F)cc1 34221396 OJNYFPDUUFJQBL-SNVBAGLBSA-N 298.282 2.014 30 40 CEEB N#Cc1cnc(N2CCC[C@@H]([C@@H]3CCNC3)C2)c(Cl)c1 333865855 QYEDTUCFOFKMKN-CHWSQXEVSA-N 290.798 2.433 30 40 CEEB C=CCN1CCN(Cc2ccncc2)Cc2cccnc21 96060955 HKYPVVAIOCLONS-UHFFFAOYSA-N 280.375 2.485 30 40 CEEB C=CCNC(=O)NCCn1nc(C2CC2)cc1C1CC1 585300383 XYRSZZMWUUEXAG-UHFFFAOYSA-N 274.368 2.123 30 40 CEEB O=C1CSC(=S)N1/N=C/[C@H]1C[C@H]2C=C[C@@H]1C2 6261979 DMRGQKLCYLPNCV-AUDGMIGTSA-N 252.364 2.045 30 40 CEEB Cc1ccc(NC(=O)CNc2ccc(C#N)cc2)nc1 50025377 IYTPXWDEZGPFJO-UHFFFAOYSA-N 266.304 2.312 30 40 CEEB N#Cc1ccc(N/C=C2/CCN(c3ncccn3)C2=O)cc1 100437376 QZDFASGBBDVSID-QBFSEMIESA-N 291.314 2.081 30 40 CEEB N#Cc1c(N2CCOCC2)ncc2cc3ccccc3nc12 20827111 PJFPONBJUKXJGA-UHFFFAOYSA-N 290.326 2.491 30 40 CEEB CC(C)COC[C@@H]1C[C@@]2(C[C@H](C)C(=O)C=C2O)C(=O)O1 270631 UAMDZKRTLUMYQV-ZIBATOQPSA-N 282.336 2.012 30 40 CEEB biogenic CNC(=O)c1cccc(C(=O)[C@H](C#N)c2nc(C)cs2)c1 76764226 AWVHCRWXCQZZIY-LBPRGKRZSA-N 299.355 2.301 30 40 CEEB C=CCN[C@@H](CC(=O)Nc1cccc(Cl)c1C)C(=O)O 4192499 QNKRLFTYMZRJJC-LBPRGKRZSA-N 296.754 2.206 30 40 CEEB CC[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4860262 VWPLDMKEFPNUND-BVIHXZOGSA-N 284.319 2.233 30 40 CEEB N#Cc1cccc(C(=O)Nc2ccc(-n3ccnc3)nc2)c1 25007978 HZYWYIQSAPVARI-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB N#Cc1ccc(NCC(=O)NOCc2ccccc2)cc1 65517953 XDEMBLAELFZCEX-UHFFFAOYSA-N 281.315 2.218 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)/C=C/c2ccco2)cc1 4914335 VBBZCBGWZPSFMU-BQYQJAHWSA-N 296.282 2.346 30 40 CEEB O=C1CC(c2cccs2)CC(=O)C1=C1NCCS1 20800972 QBCQWFUTZCTPMI-UHFFFAOYSA-N 279.386 2.312 30 40 CEEB N#CCCn1ncc2c(NCc3cccs3)ncnc21 97200230 BJJZPYBQJJQNAY-UHFFFAOYSA-N 284.348 2.414 30 40 CEEB N#Cc1ccc(CN[C@@H](CC(N)=O)C2CCCCC2)cc1 97037635 RNANWXJEMKLBMB-INIZCTEOSA-N 285.391 2.472 30 40 CEEB CCCCN/C(N)=N/Cc1ccc(-n2cccn2)cc1 72272494 BADDVOYAPBCGEM-UHFFFAOYSA-N 271.368 2.077 30 40 CEEB CC/N=C(/NCC[C@@H]1CCCO1)N(C)Cc1ccco1 73861930 TWIVOSWZDCZVJV-ZDUSSCGKSA-N 279.384 2.246 30 40 CEEB Cc1nnc(S)n1/N=C/c1cn(C)c2ccccc12 408870332 VVDIMZXLJHKANS-VGOFMYFVSA-N 271.349 2.249 30 40 CEEB N#CC1(NC(=O)CSC2=NCCS2)CCCCC1 8329385 YGHBCXHJFAVGJI-UHFFFAOYSA-N 283.422 2.165 30 40 CEEB C=CCN1CCO[C@@H]2CN(c3cccc(C)n3)CC[C@@H]2C1 96082349 BTLDBKJQBXRYRV-HZPDHXFCSA-N 287.407 2.103 30 40 CEEB N#Cc1ccc(C(=O)NCc2cccnc2)c(F)c1 14257986 OIDZGYSRUCVMNV-UHFFFAOYSA-N 255.252 2.022 30 40 CEEB CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@](C)(O)CC[C@]12O 13325741 IXQJBPRUTQTCMW-KFWWJZLASA-N 250.338 2.134 30 40 CEEB biogenic,in-vitro C/C(=C/c1ccccc1)C(=O)C(CN(C)C)CN(C)C 1586833 GOLDIDAFXKZTNL-KAMYIIQDSA-N 274.408 2.398 30 40 CEEB Oc1cccc(/C=N/n2c(S)nnc2C(F)F)c1 2790154 VRBLBWYSBVDVBX-WLRTZDKTSA-N 270.264 2.092 30 40 CEEB Cc1nn2c(N)c(C#N)nnc2c1-c1ccc(Cl)cc1 100240358 QULLBEANFNNHDF-UHFFFAOYSA-N 284.710 2.207 30 40 CEEB C=C(C)c1cccc(C(C)(C)NC(=O)Nn2cnnc2)c1 3174922 VDLIGDCHYMDYJE-UHFFFAOYSA-N 285.351 2.500 30 40 CEEB Cc1ncc2c(n1)CN(CCOc1ccc(C#N)cc1)CC2 69558565 YHPBPOLIUHBCQY-UHFFFAOYSA-N 294.358 2.094 30 40 CEEB C[C@@H](NCCOc1ccccc1C#N)[C@H]1CCCO1 97111630 NHQGYCIDZHXOMN-TZMCWYRMSA-N 260.337 2.094 30 40 CEEB O=C(O/N=C1/CCCCCN1)c1cccc([N+](=O)[O-])c1 3219032 FYIPNJMDLPBTAZ-UHFFFAOYSA-N 277.280 2.229 30 40 CEEB C=CCN1C(=O)CC[C@@]12CCCN(C[C@H]1CCOC1)CC2 107225330 HACDIRBCFJOWBD-NVXWUHKLSA-N 292.423 2.056 30 40 CEEB C#CCCCOC(=O)c1cc2c(C)nn(C)c2nc1C 48765443 OSRZZQVUXNVGTF-UHFFFAOYSA-N 271.320 2.155 30 40 CEEB CCCC/C(=N/Nc1nc(=O)c(C)n[nH]1)c1ccccc1 16737589 GOGVHKPMDDBQDD-AQTBWJFISA-N 285.351 2.480 30 40 CEEB C=CCN1C(=O)/C(=C/c2sccc2C)NC1=S 16990791 VXOMELYVIKVPSH-CLFYSBASSA-N 264.375 2.300 30 40 CEEB COc1ccc(C#N)cc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 179952344 HKBZDMMVEJYGKD-OKILXGFUSA-N 296.326 2.018 30 40 CEEB CCOc1ccc([C@H]2C[C@H]2N=C(N(C)C)N(C)C)cc1 195549129 BXLAQZSEUARMLQ-HUUCEWRRSA-N 275.396 2.420 30 40 CEEB O=C1ON=C(c2ccc([N+](=O)[O-])cc2)/C1=C/c1cccnc1 12374783 FGLGUCTVAUJIQA-JYRVWZFOSA-N 295.254 2.334 30 40 CEEB COc1cc(C2(C#N)CCN(C)CC2)cc(OC)c1OC 1577611 XMTOQWYWCBHESW-UHFFFAOYSA-N 290.363 2.199 30 40 CEEB CSc1ccc(C)c(C(=O)N[C@H](C#N)[C@H]2CCOC2)c1 78757249 HVXFSFYSYFGPEB-SMDDNHRTSA-N 290.388 2.375 30 40 CEEB COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 4540450 ALSHYCAVSHCDQM-CQSZACIVSA-N 289.331 2.008 30 40 CEEB COc1nc(NC(=N)/N=C(/C)O)nc2ccc(C)cc12 4785369 UETVSUKWHLDZOS-UHFFFAOYSA-N 273.296 2.270 30 40 CEEB CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[N+](C)(C)C 100732119 XXQURODNNRBKEW-SLEUVZQESA-O 253.410 2.024 30 40 CEEB C[C@H](C#N)OC(=O)CCc1nc(-c2ccc(F)cc2)no1 25132963 PXTWCLXNGPZYJT-SECBINFHSA-N 289.266 2.264 30 40 CEEB N#CCn1ccc(=O)c2ccc(Br)cc21 53994610 BZEJODAPGIZWKG-UHFFFAOYSA-N 263.094 2.288 30 40 CEEB C(=N\Nc1nnn[nH]1)\c1ccc(OCc2ccccc2)cc1 28615451 PQFWHHVAMFKUNZ-YBEGLDIGSA-N 294.318 2.225 30 40 CEEB C/C(=N\NC(=S)NC1CCCC1)c1ccccn1 6003800 VLBWJLNPSKLPBI-MHWRWJLKSA-N 262.382 2.212 30 40 CEEB CN(C)c1ccc(/C=N/C[C@]2(O)CCOC(C)(C)C2)cc1 18087343 LOTZNOVGKZSENT-SZLZGVTBSA-N 290.407 2.492 30 40 CEEB C=CCNC(=O)CN(c1ccc(OC)c(F)c1)C(C)C 71185698 ULICOBRQQIYPJA-UHFFFAOYSA-N 280.343 2.351 30 40 CEEB N#Cc1ccc(NC(=O)c2cccc(NC(N)=O)c2)cc1 15597558 DBTZCTVZNRZLNQ-UHFFFAOYSA-N 280.287 2.301 30 40 CEEB C=CCN1CCC(NC(=O)c2cccs2)CC1 64802078 HGJZVXWUVFUMIA-UHFFFAOYSA-N 250.367 2.128 30 40 CEEB Cc1c(CNC[C@@H]2CCCn3ccnc32)cc(C#N)n1C 84028416 GZAKYCUWFPMYKS-ZDUSSCGKSA-N 283.379 2.069 30 40 CEEB C#CCOCCC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 89261824 GQGOPGZUVKVNMC-NSHDSACASA-N 296.248 2.317 30 40 CEEB C=CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n2C)C1 72389596 UHURNFRTHMHXEJ-CYBMUJFWSA-N 298.390 2.092 30 40 CEEB CCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217987162 BNCFVMZSPYBUCQ-ZIAGYGMSSA-N 279.361 2.088 30 40 CEEB C=CCNC(=O)C[C@H]1CC(=O)Oc2cccc(Cl)c21 80345777 NMACDAOYXICSCN-VIFPVBQESA-N 279.723 2.425 30 40 CEEB C=C(C)Cn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 1888879545 ONXBYURLSVPHRI-UHFFFAOYSA-N 276.723 2.229 30 40 CEEB COc1cc(/C=N/c2ccccc2)ccc1OCC(N)=O 572511 AIXYKBGZJZMOMM-VCHYOVAHSA-N 284.315 2.310 30 40 CEEB C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@H]1CCC(=O)O[C@]21C 4962898 FZYIWDQVFMUXPW-QSZLNRTNSA-N 264.321 2.226 30 40 CEEB C=CCn1c(S)nnc1CSc1nc(C)cc(C)n1 530546 PKUUPFYSSZCCEB-UHFFFAOYSA-N 293.421 2.452 30 40 CEEB C=CCO[C@@H](C)C(=O)NCc1ccc(OCC)c(OC)c1 58017783 VXCIWSHPZCHOPL-LBPRGKRZSA-N 293.363 2.301 30 40 CEEB CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1 58195618 PCTQNBVXGBOKAF-UHFFFAOYSA-N 296.374 2.337 30 40 CEEB Cc1oc(-c2ccccc2)nc1CC(=O)N(CC#N)CC#N 58201540 AGJPCBQTYVTIOB-UHFFFAOYSA-N 294.314 2.068 30 40 CEEB COC(=O)c1ccc(/C=N/Nc2ccccn2)cc1 5329412 NVWDIQUUBQUVFM-MHWRWJLKSA-N 255.277 2.314 30 40 CEEB N/N=C1/C[C@H](c2ccccc2)N(c2ccccc2)C1=O 4858086 HJCTWRHUEAEJEY-SULWINFOSA-N 265.316 2.479 30 40 CEEB N#Cc1ccc(NCC(=O)NCc2ccc(F)cc2)cc1 15122461 RQHMRFGGSDPGAZ-UHFFFAOYSA-N 283.306 2.426 30 40 CEEB Cc1nn(C)cc1/C=C\C(=O)c1ccc2c(c1)OCCO2 17009181 IOXQOHDCFSHLPY-HYXAFXHYSA-N 284.315 2.396 30 40 CEEB NC(=S)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl 409209336 GANBYHZZKQUOKE-KGVSQERTSA-N 293.135 2.069 30 40 CEEB CSC[C@@H](CCO)Nc1ncc(C#N)cc1Cl 77236931 ABHPOIGCWDCIPS-SECBINFHSA-N 271.773 2.133 30 40 CEEB C=CCNC(=O)c1snnc1-c1ccc(F)cc1 225777032 ZMHAONJFVYUUMA-UHFFFAOYSA-N 263.297 2.260 30 40 CEEB N#Cc1c(C2CC2)nn(Cc2cccc(F)c2)c1N 225841692 ZUXBFRQKYWRURK-UHFFFAOYSA-N 256.284 2.402 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)C(C)C)s1 83150986 GBLGUBYPGFRHKB-UHFFFAOYSA-N 262.356 2.061 30 40 CEEB C#Cc1cccc(N(C)S(=O)(=O)N2CCC[C@H](C)C2)c1 98013501 OMSRXBKIOLNFDH-ZDUSSCGKSA-N 292.404 2.081 30 40 CEEB C[C@@](C#N)(NC(=O)CNc1cc(F)cc(F)c1)C1CC1 28663499 GKLCYYKVSUZMLW-AWEZNQCLSA-N 279.290 2.185 30 40 CEEB C[C@H](Oc1ccc(OCc2ccc(C#N)cc2)cc1)C(N)=O 78904294 RASDGKOIYTYQRR-LBPRGKRZSA-N 296.326 2.390 30 40 CEEB O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O 4933657 GSBNFGRTUCCBTK-RJRFIUFISA-N 288.255 2.111 30 40 CEEB C[C@@H]1CN(CCC(=O)Nc2sccc2C#N)C[C@@H](C)O1 22226200 XALDICHJXWUMTD-GHMZBOCLSA-N 293.392 2.058 30 40 CEEB C[C@H]1CCC/C(=C/Nc2ccccc2C(N)=O)C1=O 409179832 UBRXCNSVEARICZ-RGAIUGGKSA-N 258.321 2.470 30 40 CEEB C[C@@H](C#N)CN(C)C(=O)/C=C/c1ccc2c(c1)OCO2 49425136 WPIOFWIZSHQJDM-MALLOTDXSA-N 272.304 2.047 30 40 CEEB CCc1ccc(CC)c(C(=O)Cn2cnc(C#N)n2)c1 14143870 YDKQQJBJFZNORW-UHFFFAOYSA-N 268.320 2.157 30 40 CEEB Cc1nnc(N2CCC(CCN(C)C)CC2)c(C#N)c1C 71819398 DLMUWDOUCXZMSX-UHFFFAOYSA-N 287.411 2.133 30 40 CEEB N#Cc1cccc(NCC(=O)Nc2ccc3c(c2)OCO3)c1 9885650 KNQFELATLOBOFD-UHFFFAOYSA-N 295.298 2.338 30 40 CEEB CCCCCCCCCCNC(=O)C(=O)NCCOC 408706635 BIYVQUXMWZGTFB-UHFFFAOYSA-N 286.416 2.006 30 40 CEEB CC[C@H](NC(=O)NCC#Cc1ccccc1)[C@H]1CCCO1 95440221 ZZDAADZVEMPVFC-JKSUJKDBSA-N 286.375 2.295 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)Nc1ccn(Cc2ccncc2)n1 86297545 KVDZLCMFOUGHEG-LBPRGKRZSA-N 298.350 2.092 30 40 CEEB Cc1nc([C@H]2CCCN2CCOc2cccc(C#N)c2)no1 75573085 YVXDCMFLMOQQOT-OAHLLOKOSA-N 298.346 2.466 30 40 CEEB COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1 408751354 ZFPVKZLORSLBKE-NVNXTCNLSA-N 272.264 2.444 30 40 CEEB COc1ccc(/C=C\C(=O)C(CN(C)C)CN(C)C)cc1 31960392 ABAQDPTUBKTTAD-FLIBITNWSA-N 290.407 2.017 30 40 CEEB CNC(=S)N/N=C\c1cc(Cl)cc(Cl)c1 34720506 AIQSNDYMLADLSU-ACAGNQJTSA-N 262.165 2.421 30 40 CEEB Cc1nnsc1C(=O)Nc1sccc1C#N 49026017 XKZDWEJNFNWLON-UHFFFAOYSA-N 250.308 2.032 30 40 CEEB CCCn1nc(Cc2ccc(F)cc2)c(C#N)c1N 225830661 SWVPEBPJVYETSR-UHFFFAOYSA-N 258.300 2.477 30 40 CEEB N#CCN1CCC2(CC1)C[C@H](OCc1ccccc1)CO2 96220517 NQZVELUKNWUART-INIZCTEOSA-N 286.375 2.350 30 40 CEEB CC(C)(C)OC(=O)N1CCC[C@@H](COC[C@@H]2CO2)C1 95095866 UIBJRERBHFCXKB-VXGBXAGGSA-N 271.357 2.049 30 40 CEEB Cn1ccc(/C=C2/CCC/C(=C\c3ccn(C)n3)C2=O)n1 204411 YXXZVUPZWDGBRJ-PJABCKPXSA-N 282.347 2.374 30 40 CEEB Cn1ncc(C#N)c1NC(=O)Cc1ccc(Cl)cc1 32865890 SRGDWUTXRMOFCC-UHFFFAOYSA-N 274.711 2.126 30 40 CEEB N#Cc1cnc2ccccc2c1N1CCC(O)CC1 36913239 SZQLLOVQWKWSLZ-UHFFFAOYSA-N 253.305 2.068 30 40 CEEB C[C@H]1CO[C@H](C)CN1CCOc1ccc(C#N)cc1 106048970 YWCNYWFCAPZMHV-QWHCGFSZSA-N 260.337 2.046 30 40 CEEB CC(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1 2260798 QPKCCCGTOSJYNJ-UHFFFAOYSA-N 283.335 2.329 30 40 CEEB C=CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1 409134210 NFCIFALKANEBLH-SDNWHVSQSA-N 284.315 2.330 30 40 CEEB COc1cc(C)c([S@](=O)CCCC#N)cc1OC 97164045 QJWOLVJTBFBYQB-SFHVURJKSA-N 267.350 2.424 30 40 CEEB C[C@@H]1CCC/C(=C/Nc2ccccc2C(N)=O)C1=O 409179830 UBRXCNSVEARICZ-QLWWJYNRSA-N 258.321 2.470 30 40 CEEB C#CCNc1cccc(C(=O)N2CCSCC2)c1C 75103446 QEJGHJGWAOGQSR-UHFFFAOYSA-N 274.389 2.229 30 40 CEEB C=CCN1C(=O)N/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O 409144909 PPCUCCHJSHJUAF-ZOCAGLHBSA-N 299.286 2.230 30 40 CEEB COc1cc(CCNC(=O)C(C)(C)C#N)ccc1C 78145307 LBVKLAIJGVDHLB-UHFFFAOYSA-N 260.337 2.212 30 40 CEEB O/C(=N/CCc1cnc(C2CC2)nc1)[C@H]1CCCO1 328763447 FSGPFVQHEFGWQJ-GFCCVEGCSA-N 261.325 2.032 30 40 CEEB C[C@H]1[C@H](C)CCC[C@H]1NCCC(=O)N(C)CCC#N 248549358 HHVYUKXFFUNCPS-HZSPNIEDSA-N 265.401 2.163 30 40 CEEB C=C(Br)CN1CCN(Cc2cccnc2)CC1 95977251 HDBOSEQSUNKMOT-UHFFFAOYSA-N 296.212 2.108 30 40 CEEB CC(C)[C@H](CCO)NCc1ccc(F)c(C#N)c1 97096418 MPWHEYPPNAZHFA-AWEZNQCLSA-N 250.317 2.194 30 40 CEEB CCOC(=O)c1sc(C(F)(F)F)c(C#N)c1N 143155694 REDVHCNTZPPVSV-UHFFFAOYSA-N 264.228 2.397 30 40 CEEB Cn1cc(C(=O)C[n+]2ccccc2)c2ccccc21 1630256 DQDRXDHIDGUUAM-UHFFFAOYSA-N 251.309 2.349 30 40 CEEB C/N=C1/S/C(=C/c2cccc(F)c2)C(=O)N1C 3903041 ZCLHQUIRTUUJRJ-ZZZNDOSKSA-N 250.298 2.358 30 40 CEEB Cc1c(CN[C@H]2COc3ccccc32)cc(C#N)n1C 105468553 MXIZWDYVCWEOEG-HNNXBMFYSA-N 267.332 2.429 30 40 CEEB C[C@@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 3223348 PECUQXPRZALWOX-GFCCVEGCSA-N 258.321 2.196 30 40 CEEB COC(=O)c1cc(-c2ccccc2)nc2c(C#N)cnn12 13645302 SARGHFOFDQLTBV-UHFFFAOYSA-N 278.271 2.055 30 40 CEEB Cc1ccc(OCCn2nc(C)c(C)c(C#N)c2=O)cc1 16685418 LBJHOTFBKFNYHD-UHFFFAOYSA-N 283.331 2.119 30 40 CEEB COCC/N=C(/S)N/N=C/c1c(C)[nH]c2ccccc12 8690503 LLBSGYFIIBOFIV-CXUHLZMHSA-N 290.392 2.332 30 40 CEEB CCCN(C)CCC(=O)N[C@H](C#N)c1ccc(F)cc1F 71900235 PZOQMGWASAUXBS-CQSZACIVSA-N 295.333 2.378 30 40 CEEB COc1cc2c(cc1CNc1nccnc1C#N)O[C@@H](C)C2 95430823 FHIRWJWCRSGBFX-JTQLQIEISA-N 296.330 2.292 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1ccn(CCCOC)n1 77514241 BNKWJOXDZBMZDR-UHFFFAOYSA-N 280.372 2.350 30 40 CEEB C[C@H]1CN(/C(O)=N/[C@H](C)Cc2ccncc2)CCCO1 330215478 MLMSYBQIDQLOCT-OLZOCXBDSA-N 277.368 2.037 30 40 CEEB CC[C@@H](C#N)NC(=O)c1ccc(OC)c(OC(F)F)c1 69485826 WULOKNPOWXDCAO-VIFPVBQESA-N 284.262 2.329 30 40 CEEB O=S(=O)(N/N=C1/C[C@H]2CC[C@@H]1C2)c1ccccc1 5684488 VGQTXZFAKZVDOD-MVLFFRDUSA-N 264.350 2.141 30 40 CEEB N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCO 16430709 ITHRVLYLMMTHJH-UHFFFAOYSA-N 264.331 2.017 30 40 CEEB CCOC(=O)C/C(=N\c1ccccc1OC)C(=O)OCC 17323150 IHHSATHPJAOPRP-FOWTUZBSSA-N 293.319 2.284 30 40 CEEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)N2CCC1CC2 1423876 TUQPFLASISVASB-LGMDPLHJSA-N 298.386 2.159 30 40 CEEB COCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 100417605 JMMBEDGBEHXTLD-UHFFFAOYSA-N 279.723 2.142 30 40 CEEB CCNC(=S)N/N=C(\c1ccccc1)c1ccccn1 1849921 ZKCWDEAIMIMCAK-NBVRZTHBSA-N 284.388 2.318 30 40 CEEB COCCOc1nc(C)c2c(c1C#N)CC(C)(C)OC2 12324470 FHHWZGULNLGJDR-UHFFFAOYSA-N 276.336 2.138 30 40 CEEB Cc1cc(NC(=O)COc2ccc(C#N)cc2C)no1 58178717 SMXIZKLDUHFFDM-UHFFFAOYSA-N 271.276 2.181 30 40 CEEB Cc1nn(C)cc1C1=NN(C)[C@@H](c2cccc(C#N)c2)C1 44978552 RYEPLONUFPDIBY-MRXNPFEDSA-N 279.347 2.381 30 40 CEEB Cc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)n1 8697769 CBRROHWQZUVWHD-UHFFFAOYSA-N 273.317 2.063 30 40 CEEB C[C@H](Oc1ccccc1C#N)C(=O)NCc1ccco1 5216090 KIZLTBFGSXPALE-NSHDSACASA-N 270.288 2.235 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2cccc(Cl)c2)S1 4695867 RFRACZYXSPIQGX-POHAHGRESA-N 280.736 2.446 30 40 CEEB N#CCNC(=O)CSc1ccc(C#N)c(C(F)(F)F)c1 96007249 DHPQEDPCGXHVOU-UHFFFAOYSA-N 299.277 2.309 30 40 CEEB CCc1nnsc1C(=O)Nc1ccc(OCC#N)cc1 72276828 CAFIBMXVWQZLMO-UHFFFAOYSA-N 288.332 2.255 30 40 CEEB O=C(Cc1c(Br)oc2ccc(F)cc12)NO 217596189 NPBPVDSIKZRDDR-UHFFFAOYSA-N 288.072 2.382 30 40 CEEB CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)cc1 36619676 VQLORBIWNTXFLQ-AWEZNQCLSA-N 289.331 2.390 30 40 CEEB C=CC[C@H](CC)NC(=O)NCc1ccc(C(=O)NC)cc1 225567655 IUMFCEMXTYFQLP-AWEZNQCLSA-N 289.379 2.200 30 40 CEEB CSc1nc(N)c(C#N)c(Cc2ccc(F)cc2)n1 223678164 QCJNKQDKALQEND-UHFFFAOYSA-N 274.324 2.382 30 40 CEEB Cc1ccn(Cc2nc3ccc(F)cc3o2)c(=O)c1C#N 97094733 ADFVZAVUQJFFFV-UHFFFAOYSA-N 283.262 2.357 30 40 CEEB C=CCNc1nn(-c2ccc(CC)cc2)nc1C(=O)O 256048358 SLEZZGQUENODMM-UHFFFAOYSA-N 272.308 2.126 30 40 CEEB C=C(C)CNC(=S)N(C)Cc1cccc(O)c1 54958465 RNJMDCZTNYAOQU-UHFFFAOYSA-N 250.367 2.275 30 40 CEEB COc1ccc(C#N)cc1CN[C@@H](C)C1CCOCC1 95985370 GIGJQXYTAJIIKL-LBPRGKRZSA-N 274.364 2.472 30 40 CEEB Oc1ccc(/C=N\N=C\c2ccccc2O)c(O)c1 5030479 OPSLHETZSTYLND-MICXRRPDSA-N 256.261 2.256 30 40 CEEB CCc1nn(CCC#N)c(=O)c2cc3sccc3n12 13565480 HSNLKDKTDHOVPN-UHFFFAOYSA-N 272.333 2.187 30 40 CEEB C=CCNC(=O)NC(=O)CSc1ccc(C)cc1C 2658412 SBJQRQXYVOIONM-UHFFFAOYSA-N 278.377 2.407 30 40 CEEB N#Cc1cnc(NC2CN(c3ccccn3)C2)c(Cl)c1 1161319295 PQLMTQFWKNQUOH-UHFFFAOYSA-N 285.738 2.302 30 40 CEEB CN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1ccc(Cl)cc1 4535463 YVBHERMNHADQEU-GCOCVTSNSA-N 298.751 2.376 30 40 CEEB O=C(NC(=O)c1ccccc1)O[C@H]1CCC[C@@H]1S 4706536 DJHXJAOLUCERPV-QWRGUYRKSA-N 265.334 2.404 30 40 CEEB CN(C)[C@H]1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 97145421 GYPABYFEIMHFEU-OLZOCXBDSA-N 274.324 2.361 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])O2 100929268 MSQIFBFZTVPDAY-TZMCWYRMSA-N 259.261 2.410 30 40 CEEB CCCC(=O)C1=C(S)CC(C)(C)[C@H](C(=O)OC)C1=O 102942703 OHAOMESNFQSGRL-NSHDSACASA-N 284.377 2.328 30 40 CEEB CN(Cc1ccc(O)cc1)C(=O)CNc1ccc(C#N)cc1 58414561 JMEGNJDJDVWNEC-UHFFFAOYSA-N 295.342 2.334 30 40 CEEB CC(C)N(CC(=O)Nc1cccc(C#N)c1)C1CC1 26940397 XHEXANJUVMBHHK-UHFFFAOYSA-N 257.337 2.370 30 40 CEEB NC(=O)COc1ccc(/C=N\c2ccccc2F)cc1 408804172 CUMZCUYTVBHHIZ-NVMNQCDNSA-N 272.279 2.440 30 40 CEEB N#C[C@@H](NC(=O)c1ccc2c(c1)CCCC2)[C@@H]1CCOC1 69587697 BIRPFPPWSFYHAO-HZPDHXFCSA-N 284.359 2.224 30 40 CEEB CCOC(=O)C[n+]1c(N)sc2cc(SC)ccc21 61968201 FHNXGJAJEDTYAY-UHFFFAOYSA-O 283.398 2.056 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)COC 225651826 KWKMDLBBDJXKES-SOUVJXGZSA-N 293.388 2.052 30 40 CEEB Cc1nc(N)nc(Cc2ccccc2Cl)c1C#N 223697930 MUQOSMQVDRVFEY-UHFFFAOYSA-N 258.712 2.483 30 40 CEEB CCOC[C@]1(C#N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)CC 252516133 QFYHMZXVQMCWOH-RBSFLKMASA-N 293.388 2.134 30 40 CEEB C[C@@H](C#N)N1CCC(Cn2cc(Br)cn2)CC1 97086234 IARYTWVSYLSWKT-JTQLQIEISA-N 297.200 2.270 30 40 CEEB N#Cc1nccnc1N1CC[C@H](COCc2ccccc2)C1 96429786 AJEOANVVBVYDME-HNNXBMFYSA-N 294.358 2.391 30 40 CEEB CN(C)c1ccc(/N=C2\C(=O)NN=C2c2ccccc2)cc1 16186431 OWSSDTKUIGXBJC-UHFFFAOYSA-N 292.342 2.359 30 40 CEEB N#C[C@H](c1cccc(Br)c1)N1CCOCC1 19934805 NNPVECRIVKBUNS-GFCCVEGCSA-N 281.153 2.346 30 40 CEEB Cc1nccn1CCC(=O)Nc1sccc1C#N 30697080 LVQAWZUEIFNAGD-UHFFFAOYSA-N 260.322 2.154 30 40 CEEB C#C[C@@](C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1 100069 ITWPFMVALYGYGM-INIZCTEOSA-N 291.347 2.244 30 40 CEEB Cc1ccc[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)c1 1667260 BFWWDUMUANVBEJ-UHFFFAOYSA-N 257.269 2.074 30 40 CEEB C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)[n+]1ccccc1 4902518 WPQUZUFEAYSXQP-LLVKDONJSA-O 272.284 2.082 30 40 CEEB CC[C@H](CC#N)NC(=O)c1ccc(N(C)C)cc1F 97140557 KYHMANHEPKZGAC-SNVBAGLBSA-N 263.316 2.314 30 40 CEEB COc1ccc(C(=O)C[N+]2=C(C)c3cccn3CC2)cc1 1812291 JALGGJWRHMHUFO-UHFFFAOYSA-N 283.351 2.215 30 40 CEEB C=CCOc1c(Cl)cc(CNCC(=O)O)cc1OC 62718016 KTIUHENBLBQYFD-UHFFFAOYSA-N 285.727 2.088 30 40 CEEB Cc1cnn(C[C@@H](C)NCc2ccc(C#N)cc2F)c1 69598987 JCJYYHNLYVLBLA-GFCCVEGCSA-N 272.327 2.381 30 40 CEEB Cc1nc(C)c(C#N)c(SC[C@H]2CCCN(C)C2)n1 69619717 LZYSKDALYMNMSK-LBPRGKRZSA-N 276.409 2.399 30 40 CEEB C[C@H](C#N)NC(=O)CSc1nc2ccccc2s1 68926045 MKTQTIDLOMJOQT-MRVPVSSYSA-N 277.374 2.417 30 40 CEEB N#Cc1cc(F)ccc1CN(CCO)Cc1cccnc1 95418527 JCIBJOQJKGUJSX-UHFFFAOYSA-N 285.322 2.087 30 40 CEEB CN(C)CC#CCNC(=O)Nc1ccc(C(F)(F)F)cc1 75164356 ZIUUIXHEUUVJIF-UHFFFAOYSA-N 299.296 2.392 30 40 CEEB C[C@@](O)(CNC(=O)C1(C#N)CCCC1)c1ccsc1 80892012 XLZMXWKAGZGJSA-CYBMUJFWSA-N 278.377 2.156 30 40 CEEB C/N=C(/NCCCCC(C)C)NCc1cc(C)on1 80460661 YEWLDIDOOHIYQV-UHFFFAOYSA-N 266.389 2.474 30 40 CEEB CCOc1cc(O)ccc1B1OC(C)(C)C(C)(C)O1 265540962 WYGQISFRUPQBOC-UHFFFAOYSA-N 264.130 2.090 30 40 CEEB N#Cc1ccc(N2CC[C@@H]3CN(c4ccccn4)C[C@H]32)cn1 1889102308 CHURURAVUMMQNC-CZUORRHYSA-N 291.358 2.063 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCC[C@@H]1CCCO1 24202613 NKGLYZHDAVDVHF-LBPRGKRZSA-N 261.281 2.447 30 40 CEEB CN(CCC#N)C(=O)[C@@H]1CCCN1c1nc2ccccc2o1 1775968001 IKTKQDXUCXPTJL-ZDUSSCGKSA-N 298.346 2.169 30 40 CEEB CN(C(=O)[C@@H](C#N)C(=O)c1ccoc1)C1CCCCC1 101093445 GFHSBUJQTUZVDR-ZDUSSCGKSA-N 274.320 2.393 30 40 CEEB COCCOC[C@@H]1CCN(Cc2ccc(C#N)cc2)C1 75952212 PLVDPQOPBGRIBQ-MRXNPFEDSA-N 274.364 2.043 30 40 CEEB N=C(N)N/N=C(\c1ccccc1)c1ccccc1F 4758875 DMWRNGDOMQODJH-QGOAFFKASA-N 256.284 2.061 30 40 CEEB CCCC/C(COC)=N\N=C(\CCOC)COC 8649857 MPSCRMQJFKLNGL-GQJHWZHGSA-N 258.362 2.303 30 40 CEEB CC(C)N1CC[C@@H](CNC(=O)Nc2cccc(C#N)c2)C1 58203179 DHKWCOAPJQMSIH-AWEZNQCLSA-N 286.379 2.410 30 40 CEEB COc1cc2c(cc1OC)/C(=C\C(C)=O)N(C(C)=O)CC2 2117291 OBVRZWIGYOHKIO-VGOFMYFVSA-N 289.331 2.038 30 40 CEEB biogenic COCCNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N 2429718 IFWMJPVJEPPCMA-UHFFFAOYSA-N 288.263 2.180 30 40 CEEB C=CCN/C(S)=N/N=C(\C)c1cccc(OC)c1 8692125 YMZWAASGQYGMNC-XNTDXEJSSA-N 263.366 2.481 30 40 CEEB COc1ccc(/C=N/NC(=S)N2CCCC2)c(OC)c1 4599591 SGWWGXSOMUCRJK-XNTDXEJSSA-N 293.392 2.008 30 40 CEEB Cc1c(/C=C(\C(=O)c2ccccc2)[N+](=O)[O-])cnn1C 6527477 DJONKUDYLTYXED-MDWZMJQESA-N 271.276 2.229 30 40 CEEB CCn1cc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cn1 65996836 MJUOCMZXXIGGNO-MHWRWJLKSA-N 272.308 2.437 30 40 CEEB COc1c(Br)cc(C(=O)O)cc1C#N 26508513 CWPQSCVDMMVJFA-UHFFFAOYSA-N 256.055 2.028 30 40 CEEB Cc1ccccc1[C@H](C#N)NC(=O)CCc1cnn(C)c1 66405790 SOWWYEOITCTOJZ-HNNXBMFYSA-N 282.347 2.042 30 40 CEEB N/C(=N\CCCc1ccccc1)NCCc1ccccn1 75127862 UOJNIYMONZZIDD-UHFFFAOYSA-N 282.391 2.161 30 40 CEEB Cc1csc([C@@H](C#N)C(=O)Nc2nccs2)n1 89705289 OKAQMCPQRHVORW-ZETCQYMHSA-N 264.335 2.154 30 40 CEEB C#CCCCC(=O)N1CCSC[C@H]1C(=O)OC(C)(C)C 390835442 NUUJDJBPEULDHU-LBPRGKRZSA-N 297.420 2.076 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C\C(C)=C/C(=O)O 13099129 JLIDBLDQVAYHNE-BGLYBYLGSA-N 264.321 2.250 30 40 CEEB CC1(C)CCC[C@@](C)(C#CCN2CCOCC2)O1 19933812 GURVJFZGQHVCSY-HNNXBMFYSA-N 251.370 2.060 30 40 CEEB CCOc1ccc(N/C=C2/C(=O)C=C(C)OC2=O)cc1 100835032 NSFRSONACSAWJF-LCYFTJDESA-N 273.288 2.411 30 40 CEEB C=CCN1C(=O)N[C@@H](c2ccsc2)C(C(=O)OC)=C1C 32812696 DIONQLJGBAAPEA-LBPRGKRZSA-N 292.360 2.447 30 40 CEEB CCOC(=O)C[N+](C)(C)[C@@H](C#N)[C@H](C)c1ccccc1 1610943 CYYCSBUIYCSPJR-HIFRSBDPSA-N 275.372 2.322 30 40 CEEB Cc1nnc(C)n1/N=C/C=C/c1ccccc1[N+](=O)[O-] 2948475 GCGQTICOXKOSJL-WYMAPRSLSA-N 271.280 2.350 30 40 CEEB CC(C)=NNc1nnc2c3ccccc3n(C)c2n1 993783 UZKCLIUOYIPYCU-UHFFFAOYSA-N 254.297 2.324 30 40 CEEB CCCNC(=O)CCNc1c(F)cc(C#N)cc1F 58289298 MBLLJTOPSVNJFP-UHFFFAOYSA-N 267.279 2.165 30 40 CEEB Cc1n[nH]c(C)c1CNC(=O)Nc1ccc(C#N)cc1 58310707 SQZVMONAILUCCQ-UHFFFAOYSA-N 269.308 2.220 30 40 CEEB COc1ccc(N/C(N)=N/CCCn2cc(C)cn2)cc1 69972128 WQCMSCNMBBNJSD-UHFFFAOYSA-N 287.367 2.017 30 40 CEEB O=c1[nH]ncc(N/N=C\[C@@H]2CC=CCC2)c1Cl 5009456 CBQJHXGQKHBAPM-NWKJQJTJSA-N 252.705 2.177 30 40 CEEB Cc1nc2cc(C(=O)NC3(C#N)CCC3)ccc2n1C 69491785 CUIWNIKJLPMVEE-UHFFFAOYSA-N 268.320 2.058 30 40 CEEB N#Cc1ccc(NC(=O)CCSc2ncccn2)cc1 19870149 LRKVNKGQDXNZRE-UHFFFAOYSA-N 284.344 2.469 30 40 CEEB Cc1nc([C@H]2CCCN(c3ccc(C#N)cn3)C2)no1 72279216 QQYRSCHTRLDDGC-LBPRGKRZSA-N 269.308 2.029 30 40 CEEB C=CCOC(=O)c1cccc(C(=O)N(C)CC(C)C)n1 95401042 SGAFRVQUCVHORC-UHFFFAOYSA-N 276.336 2.152 30 40 CEEB COCCCn1cnnc1SCc1ccccc1C#N 43464256 XNCCNJMGAYIPKF-UHFFFAOYSA-N 288.376 2.479 30 40 CEEB COc1cc(Br)cc(/C=N/O)c1OC(C)=O 216771029 CVCCVSAYHLDLOL-LFYBBSHMSA-N 288.097 2.191 30 40 CEEB Clc1nc2ccccc2cc1/C=N/n1cnnc1 138661937 QVOCOPMNCCGLIT-OMCISZLKSA-N 257.684 2.362 30 40 CEEB Cc1noc(C2CCN(c3ccc(C#N)nc3)CC2)n1 91455387 KDRFISLQVLMUDT-UHFFFAOYSA-N 269.308 2.029 30 40 CEEB CN(C)C(=NCc1cccc(OCC(F)F)c1)N(C)C 252500580 SYIYHAJWXPQPAI-UHFFFAOYSA-N 285.338 2.310 30 40 CEEB CC/C=C/COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 52749120 GULOZPPFGGUMKW-AATRIKPKSA-N 288.347 2.305 30 40 CEEB CC1(C)OB(c2ccc3c(c2)C(=O)CCCO3)OC1(C)C 169807771 OVRWFZJHRDJEAW-UHFFFAOYSA-N 288.152 2.341 30 40 CEEB CC1(C)OB(c2cccc(Cl)c2C=O)OC1(C)C 170025443 DVUIUQDBTIPHFS-UHFFFAOYSA-N 266.533 2.452 30 40 CEEB in-vitro C=CCNC(=O)NCC1(c2ccsc2)CCOCC1 952986175 JAYCSVIATDVQKM-UHFFFAOYSA-N 280.393 2.282 30 40 CEEB COCCCNC(=S)Nc1ccc(CC#N)cc1 18145526 LAFQBMLXIVRMDS-UHFFFAOYSA-N 263.366 2.076 30 40 CEEB C#C[C@](C)(CC)NC(=O)c1cc2cccc(OC)c2oc1=O 94734 QKBXLBOUJLGDED-QGZVFWFLSA-N 299.326 2.333 30 40 CEEB CN(Cc1ccc(F)c(F)c1)C(=O)CSCC#N 40516213 OJIMAIFURRNPED-UHFFFAOYSA-N 270.304 2.180 30 40 CEEB CSc1ccc(O[C@@H](C)C(=O)NC2(C#N)CC2)cc1 77002919 ATJZEEOXPMJVBA-JTQLQIEISA-N 276.361 2.348 30 40 CEEB C#CCOc1ccc(C(=S)N2CCCC2)cc1OC 8207092 KSNNPOACHGYQKX-UHFFFAOYSA-N 275.373 2.479 30 40 CEEB CO[C@]12C=C[C@@H](CC1)C1=C2C(=O)c2nc(C)c(C)nc2C1=O 103851955 UEPPVFKPRCUJCW-DYZYQPBXSA-N 296.326 2.134 30 40 CEEB CCCC/N=C(/NCCc1ccco1)N1CCC(O)CC1 97212505 LNCHAIBDLSORDR-UHFFFAOYSA-N 293.411 2.025 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccccc1 9260878 VEPSCHSWLHFWMM-AWEZNQCLSA-N 295.346 2.331 30 40 CEEB C#CCOc1ccc(F)cc1NC(=O)CCOCC 72295538 CXGBGPJDNNASTA-UHFFFAOYSA-N 265.284 2.203 30 40 CEEB CC1CCC2(CC1)OC[C@H](CNc1nccnc1C#N)O2 95990680 FPPIVWHYWFABNA-AVERBVTBSA-N 288.351 2.082 30 40 CEEB CCCCCCCCn1cnc2c(cnn2C)c1=O 125455193 FUOXYVMGTRTMAQ-UHFFFAOYSA-N 262.357 2.491 30 40 CEEB O/N=C/c1ccc(N2CCc3ccccc3C2)nc1 72225759 CEKLZKUMVLNPGZ-LICLKQGHSA-N 253.305 2.452 30 40 CEEB C#CC(C)(C)N(C)S(=O)(=O)c1ccc(Cl)c(C#N)c1 192852347 ZOEQRKRDTCEMBW-UHFFFAOYSA-N 296.779 2.244 30 40 CEEB N#Cc1ccc(N=c2[nH]c([C@H]3CCCCN3)cs2)cn1 585291103 KFCSBQRJNRWBEB-GFCCVEGCSA-N 285.376 2.390 30 40 CEEB CN(C)/C=C/C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 78575670 DZUMXHOFKGAVHG-JXMROGBWSA-N 289.335 2.453 30 40 CEEB COc1cc(C#N)ccc1O[C@H](C)C(=O)NC1CCCC1 5629757 HXIVSEUQKYJSDJ-LLVKDONJSA-N 288.347 2.393 30 40 CEEB C=C(C)C(=O)N1CC[C@@H]2C[C@]21C(=O)Nc1cccc(F)c1 2056224091 RAPGFJKCOSSFHN-BDJLRTHQSA-N 288.322 2.331 30 40 CEEB CCOC(=O)[C@]1(CC)O[C@H]1c1ccc(OC)cc1 295432 NMSHFORAZXENHQ-GXTWGEPZSA-N 250.294 2.478 30 40 CEEB biogenic N#Cc1cnc(SCc2cccc(F)c2)nc1N 7046228 WYHSTTIZWQUPNY-UHFFFAOYSA-N 260.297 2.362 30 40 CEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(OC)cc1 20503756 FOCDHVZDCFCGAV-YESZJQIVSA-N 284.403 2.128 30 40 CEEB biogenic,in-vitro C=CCn1cnnc1SCC(=O)c1cc(C)[nH]c1C 22416533 VXNMBIZWTHWNHG-UHFFFAOYSA-N 276.365 2.384 30 40 CEEB COc1ccccc1-c1n[nH]c(/N=C(\O)[C@H]2CCCO2)n1 48374159 AVWNYLKKEMGWFH-LLVKDONJSA-N 288.307 2.247 30 40 CEEB Cc1cnn(C)c1C(=O)Nc1sc2c(c1C#N)CCC2 49422397 DFHHTDCCGYSFKI-UHFFFAOYSA-N 286.360 2.403 30 40 CEEB C=C(C)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 8938637 REESBUFOZBEGFD-HNNXBMFYSA-N 258.321 2.420 30 40 CEEB CONC(=O)c1occc1COc1cccc(C#N)c1 69515015 MKAFRQGDLUXPTL-UHFFFAOYSA-N 272.260 2.021 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC(C)C 9722374 BKKLAJIWSFUVFZ-UHFFFAOYSA-N 257.293 2.389 30 40 CEEB C[C@@H]1CN(c2ccc(Nc3nccnc3C#N)cc2)CCO1 76689007 PRFPDBNIDWPNEI-GFCCVEGCSA-N 295.346 2.317 30 40 CEEB C#CCN1C(=O)S/C(=C/c2cccn2CC)C1=O 409049601 XBQPVHODIVHAFP-PKNBQFBNSA-N 260.318 2.178 30 40 CEEB C=CCNS(=O)(=O)c1ccc(Br)c(C)c1 36638846 AAMHYVRWDFIIQU-UHFFFAOYSA-N 290.182 2.222 30 40 CEEB CCS(=O)(=O)c1sc(N)c(C#N)c1C(C)(C)C 96532210 FSRYJFJMDONLJP-UHFFFAOYSA-N 272.395 2.293 30 40 CEEB CCCN(CC(=O)OCC)c1ncc(C#N)cc1Cl 89958856 VREGRBRWNVTZPI-UHFFFAOYSA-N 281.743 2.386 30 40 CEEB CC1(C)OB([C@H](N)CCC(F)(F)F)OC1(C)C 1307258394 OMEBZFCSPSVLOL-SSDOTTSWSA-N 253.073 2.288 30 40 CEEB C[C@H](O[C@H]1CC(=O)C[C@H]2C(=O)C=CC(=O)[C@H]12)c1ccccc1 5839840 BZHHDXHGZFULPI-GWLOYZTESA-N 298.338 2.436 30 40 CEEB CC(=O)/C(=C/c1ccc(C)cc1)C(=O)CCN(C)C 1580569 SIMGHNSKRXVRSW-PTNGSMBKSA-N 259.349 2.488 30 40 CEEB N#Cc1ccc(N2CC[C@H]3CN(c4ccccn4)C[C@H]32)cn1 1889102309 CHURURAVUMMQNC-XJKSGUPXSA-N 291.358 2.063 30 40 CEEB C[C@@H]1CCNC[C@H]1Nc1ncc(C#N)cc1Cl 577714320 JNJUOWWMEZBLFW-LDYMZIIASA-N 250.733 2.017 30 40 CEEB NC(=S)N/N=C(/c1ccc(Cl)cc1)C1CC1 4804493 FWZYPCCXGQLUGR-GXDHUFHOSA-N 253.758 2.287 30 40 CEEB CC(C)CCN1C(=O)/C(=N\NCCC#N)c2ccccc21 4526025 PKDLQHRNENMWAN-CYVLTUHYSA-N 284.363 2.287 30 40 CEEB CCC[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O 5509184 HRIOPLIHPIWSLE-LUHPIMIVSA-N 261.350 2.408 30 40 CEEB CCN(CC(=O)NCC1(c2ccccc2)CC1)C[C@@H](C)C#N 71824803 MRJZSDJKBDTQJI-HNNXBMFYSA-N 299.418 2.316 30 40 CEEB CCCN/C(N)=N/Cc1cccc(OCC(F)(F)F)c1 75127889 NDXAHLHTKSIZAV-UHFFFAOYSA-N 289.301 2.442 30 40 CEEB CC(C)N1C[C@@H](Nc2cccc(F)c2C#N)CC1=O 60362939 KCHFXQNCOYKQHW-JTQLQIEISA-N 261.300 2.119 30 40 CEEB CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O 38146039 SELZAQGRPYIEQS-ZDUSSCGKSA-N 283.368 2.128 30 40 CEEB C=CCNC(=O)c1snnc1-c1cccc(OC)c1 225764410 WUCPDPSMVBZKMW-UHFFFAOYSA-N 275.333 2.130 30 40 CEEB CCOC(C)(C)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225815764 YIQRZQVYNWXXLZ-UHFFFAOYSA-N 290.319 2.237 30 40 CEEB CCNC(=NC[C@@H](c1cccnc1)C(C)C)NCC 195536231 XQTDZOQGMWHDQL-CQSZACIVSA-N 262.401 2.396 30 40 CEEB C/C(=C/c1ccc(F)cc1)C(=O)N[C@H](C#N)[C@H]1CCOC1 97212928 NNTQYTPUEXPMRC-IYEDRLCXSA-N 288.322 2.274 30 40 CEEB O=C1C=C(Br)C(=O)[C@]12CCc1ccccc12 5811802 IQFPNRVCYKVXMC-ZDUSSCGKSA-N 277.117 2.301 30 40 CEEB Cc1ccccc1/C=N/Nc1nc2ccccc2c(=O)n1O 5437402 DKTAQMRMCZNXFF-LICLKQGHSA-N 294.314 2.388 30 40 CEEB N#CC[C@@H](O)CNc1ncc(C(F)(F)F)cc1Cl 20389579 LTZIGNBKBAUAHK-SSDOTTSWSA-N 279.649 2.440 30 40 CEEB COc1c2c(cc3c1[C@@H](C/C(C)=N/O)N(C)CC3)OCO2 100747607 YOYOJDLMJVKPRB-LKBVRNOZSA-N 292.335 2.193 30 40 CEEB Cc1cc(Nc2ccccc2C#N)n2ncnc2n1 1326889 RKLQNANJXLCOGW-UHFFFAOYSA-N 250.265 2.048 30 40 CEEB Cc1ccoc1C(=O)Nc1sc2c(c1C#N)CCNC2 32912136 YEOWYHBSYBIYPX-UHFFFAOYSA-N 287.344 2.419 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)c1ccc(-c2nc(C)cs2)cc1 103735822 NAYQDPQWMSPIIL-LBPRGKRZSA-N 299.355 2.187 30 40 CEEB COc1cc(-c2c(C#N)nc(=S)[nH]c2O)ccc1O 27027601 RSZPOMKWWPJDLN-UHFFFAOYSA-N 275.289 2.098 30 40 CEEB C=CCN1C(=O)C(=O)N(Cc2cccc3ccccc23)C1=O 10109429 IYSUJDAEXVHQDY-UHFFFAOYSA-N 294.310 2.317 30 40 CEEB C#Cc1cccc(NC(=O)[C@@H](C)NC(=O)c2ccoc2)c1 44974787 LKQBIHJTBPKNON-LLVKDONJSA-N 282.299 2.018 30 40 CEEB Cc1nc(C(F)(F)F)c(C(=O)/N=C/N(C)C)s1 18192905 IOMUBQJWASCSJS-YIXHJXPBSA-N 265.260 2.200 30 40 CEEB N#Cc1ccc(NCc2cccnc2-n2ccnc2)nc1 29585204 UQENBVXHLYLSRI-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)C(N)=O)n1 9156180 FLFJCCCCMULKNY-ZCFIWIBFSA-N 289.282 2.246 30 40 CEEB Cn1cc([C@H]2CCCN2C(=O)c2cccc(CC#N)c2)cn1 71796746 ZYXDZRVPIDOBSL-MRXNPFEDSA-N 294.358 2.463 30 40 CEEB Cc1ccc(CCC(=O)NC2(C#N)CCSCC2)o1 95440074 OREXOXVOJPMUIB-UHFFFAOYSA-N 278.377 2.426 30 40 CEEB CCCCn1c(O)nnc1SCc1ccc(C#N)cn1 514646634 OGCKCIJOMKJLPU-UHFFFAOYSA-N 289.364 2.343 30 40 CEEB CCN(CC)S(=O)(=O)/N=C(\O)C1(c2ccccc2)CC1 78984786 IDEYIBAFXGDSAV-UHFFFAOYSA-N 296.392 2.261 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1 225868329 DAEYIHSMXPCZSC-STQMWFEESA-N 290.411 2.461 30 40 CEEB CC(C)Oc1ccc(NC(=O)c2ccc(C#N)cc2)nn1 191314047 AWAABARUFMVHNC-UHFFFAOYSA-N 282.303 2.388 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccccn1 96055246 LBPRTRBULJQNKG-USXIJHARSA-N 288.391 2.264 30 40 CEEB CCC(=O)N1CCN(c2c(Cl)cccc2C#N)CC1 98013776 ZEWIUEYSAYPKNZ-UHFFFAOYSA-N 277.755 2.270 30 40 CEEB CO[C@H](C#N)C(O)(c1ccccc1)c1ccccc1 5606686 AIQLXHGEXKEIGQ-OAHLLOKOSA-N 253.301 2.461 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC[C@@H](CO)C1 70218021 ATPUKFWBZHZRAV-GFCCVEGCSA-N 267.332 2.315 30 40 CEEB C=CCNC(=S)Nc1n[nH]c2nc(C)cc(C)c12 4171210 IOCUSQOGDIPWLQ-UHFFFAOYSA-N 261.354 2.047 30 40 CEEB COC(=O)c1cc(-c2cccs2)nc2c(C#N)cnn12 20605739 XPPZOWCTWBRCGU-UHFFFAOYSA-N 284.300 2.116 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 101359844 GIAHABIRNMVEKT-UOVKNHIHSA-N 278.311 2.260 30 40 CEEB C[C@H](C#N)CNC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 78597851 JNGJHXVOFIGJDI-GKQMSVHHSA-N 292.722 2.358 30 40 CEEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccncc1 6125052 JDEVPFOOHOEYPT-LLVKDONJSA-N 251.289 2.444 30 40 CEEB O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1NCCS1 20800928 OHJWYLPJAIKFRR-UHFFFAOYSA-N 291.347 2.389 30 40 CEEB COCCN(Cc1ccco1)C(=O)c1cccc(C#N)c1 25094246 MQBYQULEGGIJSD-UHFFFAOYSA-N 284.315 2.440 30 40 CEEB N#Cc1ccc(CNC(=O)/C=C/c2ccncc2)cc1 36394932 CFZPSUUHOBKIRP-AATRIKPKSA-N 263.300 2.283 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1C[C@@H](C)C[C@H](C)C1 28295158 CAFOVVIQRMNLMA-SOUVJXGZSA-N 267.413 2.144 30 40 CEEB N#Cc1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)nc1 95394471 XERQTHHQOLXJNC-UHFFFAOYSA-N 292.254 2.399 30 40 CEEB CCCCCN1CC(=O)N[C@H]1c1cccc(C#N)c1 97052981 CCASRMZPBNCMGO-OAHLLOKOSA-N 257.337 2.179 30 40 CEEB COc1cccc(/C=C\C(=O)C(CN(C)C)CN(C)C)c1 31960780 MRGDKRUSLBXIPN-KTKRTIGZSA-N 290.407 2.017 30 40 CEEB COC(=O)[C@H](N[C@H](C)CSC)c1cccc(C#N)c1 83031825 HSCUXJDAKJNFNF-ZWNOBZJWSA-N 278.377 2.113 30 40 CEEB C=CCOC[C@H]1c2c(ncn2C)CCN1Cc1ccccn1 96260287 MEMKHXMDRXVNBJ-INIZCTEOSA-N 298.390 2.117 30 40 CEEB C=CCNc1nn(-c2ccc(OCC)cc2)nc1C#N 256047034 JTWZNOOPMVQQLK-UHFFFAOYSA-N 269.308 2.136 30 40 CEEB C#CCN1CCC(C(=O)N(C)[C@H]2CCc3ccccc32)CC1 50028175 XPAHHLQEONATID-SFHVURJKSA-N 296.414 2.478 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccc(C(=O)O)cc2)n1 6672182 NNKKDRCXMQGNCR-OVCLIPMQSA-N 270.292 2.238 30 40 CEEB CCCCc1nnc(/N=C(\O)C2=NN(C)C(=O)CC2)s1 23363865 JEOGYNARTBULLV-UHFFFAOYSA-N 295.368 2.077 30 40 CEEB N#Cc1cnn(C(=O)c2ccc(OC3CCCC3)cc2)c1N 57556387 DLPFZDSWRMLDRD-UHFFFAOYSA-N 296.330 2.347 30 40 CEEB N#Cc1ccc(NC(=O)C(=O)Nc2ccc(C#N)cc2)cc1 4506290 FZEKPFYSTMOMBF-UHFFFAOYSA-N 290.282 2.007 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(Cl)s2)C1=O 409143207 ZOOAAYUDRPITOU-SOFGYWHQSA-N 268.725 2.480 30 40 CEEB CCOc1ccc(CCC(=O)N[C@H](C#N)CC)cc1 69417638 HMLRRRPQDSAFGK-ZDUSSCGKSA-N 260.337 2.436 30 40 CEEB N#Cc1cc(F)ccc1NC[C@H](CO)Cc1ccccn1 84609885 TYNJHGUDOLQAGH-GFCCVEGCSA-N 285.322 2.355 30 40 CEEB CCc1nnc(N2CC[C@@]3(CCOC3)C2)c(C#N)c1CC 95412168 LNKTXSXCMJXBSK-MRXNPFEDSA-N 286.379 2.090 30 40 CEEB N#CC1(NC(=O)c2cc(Br)c[nH]2)CCCC1 95469887 MKUAIHKVYNPCKQ-UHFFFAOYSA-N 282.141 2.343 30 40 CEEB C[C@H]1OCC[C@@H]1C(=O)Nc1nc2c(cc1C#N)CCCC2 122128623 GWZZOEHXURBRCC-MFKMUULPSA-N 285.347 2.196 30 40 CEEB COc1ccc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)cc1 76236586 MYKWXYLROCNTSO-CQSZACIVSA-N 274.320 2.254 30 40 CEEB C#CCCCOC(=O)c1snnc1-c1coc(C)n1 223860161 ROJAGRCLCRBIIM-UHFFFAOYSA-N 277.305 2.072 30 40 CEEB N#CC1(C(=O)NCCCOC[C@H]2CCOC2)CCCCC1 96418876 YTTKKZHKPPXGGZ-CQSZACIVSA-N 294.395 2.020 30 40 CEEB N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCCCC1 256045667 AKNIDUIBGVKYHF-UHFFFAOYSA-N 298.306 2.037 30 40 CEEB CC1(C)OB(c2cc(F)ncc2Cl)OC1(C)C 169969374 LBHNCAMAHMVBTE-UHFFFAOYSA-N 257.501 2.173 30 40 CEEB in-vitro COc1ccc2ccccc2c1/C=N/N=C(/N)S 46442 DXTYDDVJOBCCHE-OVCLIPMQSA-N 259.334 2.427 30 40 CEEB in-vivo C=CCCC(=O)NCCc1ccc([C@@H](C)O)s1 618255606 GHXNFEAPRRQQQS-SNVBAGLBSA-N 253.367 2.426 30 40 CEEB CCCCOc1ccc(/C=N/NC(N)=S)cc1OC 2753180 CFEAJKOJNQPWMW-OQLLNIDSSA-N 281.381 2.041 30 40 CEEB C=CCCn1ccn(-c2cc(C)cc(C)c2)c(=O)c1=O 1888879429 RRTODESLRURMBF-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB Brc1ccc(NC[C@H]2CO2)c(NC[C@H]2CO2)c1 1099583 OVKWFGZLYWMSHW-UWVGGRQHSA-N 299.168 2.071 30 40 CEEB C=C(C)CN[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1 96492008 RYZCPFLVCXZJAA-JTQLQIEISA-N 271.357 2.456 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1ccc2c(c1)OCCO2 42296409 CCWHWOXZILOGHC-LLVKDONJSA-N 274.320 2.080 30 40 CEEB N#Cc1ccc(CN2CCC[C@H]2Cn2ccnc2)o1 97103959 XLSPXWFZQJCPRY-LBPRGKRZSA-N 256.309 2.012 30 40 CEEB CC(=O)N1CCC[C@@H](/C(=N/O)c2ccc(F)cc2F)C1 100907309 AWSUAHNYEZBUEP-BXWLNTHASA-N 282.290 2.402 30 40 CEEB CN(CCCc1ccccc1)CC(=O)N[C@@](C)(C#N)C1CC1 36395341 YVJCXFFJAFIYOZ-SFHVURJKSA-N 299.418 2.359 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccc3c(c2)OCCO3)n1 5157931 WDTVZVJVHMGROL-CXUHLZMHSA-N 284.319 2.311 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])s1 4419300 RBKXDJDGJCGHKJ-WUXMJOGZSA-N 293.264 2.406 30 40 CEEB C=CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 67807783 VDTHPXSWRFIFPR-UHFFFAOYSA-N 281.377 2.426 30 40 CEEB C=CCN1C(=O)N/C(=C/c2cc(Cl)ccc2O)C1=O 409144748 GJJDNTGTQRFHHE-JXMROGBWSA-N 278.695 2.124 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1cnn(-c2ncccn2)c1 72561706 FCYPHAHKDWRYNZ-UHFFFAOYSA-N 286.339 2.092 30 40 CEEB N#CCCn1ncc2ccc(Br)cc2c1=O 95095826 ZMMBPTZXFKVIDQ-UHFFFAOYSA-N 278.109 2.073 30 40 CEEB NC(=S)N/N=C(\c1ccc(O)cc1)c1ccc(F)cc1 16400119 PABYYQZDXGNEGO-LGMDPLHJSA-N 289.335 2.117 30 40 CEEB Cn1cc(-c2cc(CNc3cc(C#N)ccn3)ccn2)cn1 1170115217 FZOANNRAEVWARO-UHFFFAOYSA-N 290.330 2.361 30 40 CEEB Cc1nc(C(=O)NCc2cccs2)ccc1C#N 31877636 RGFCBRRJTBFOLG-UHFFFAOYSA-N 257.318 2.253 30 40 CEEB CCOC(=O)[C@]1(CC)O[C@@H]1c1ccc(OC)cc1 295428 NMSHFORAZXENHQ-TZMCWYRMSA-N 250.294 2.478 30 40 CEEB biogenic C=C(C)CSc1nnnn1-c1ccccc1OC 32910373 GUQRHUFQCBUAET-UHFFFAOYSA-N 262.338 2.339 30 40 CEEB CCCCCC[C@H](C)N(CCO)C(=O)C[n+]1ccccc1 1677618 UTQYGNAATHVXNB-INIZCTEOSA-N 293.431 2.154 30 40 CEEB CC1(c2ccc[n+](CC(=O)c3ccccc3)c2)OCCO1 1708649 VFTQGMWEYGZUDA-UHFFFAOYSA-N 284.335 2.077 30 40 CEEB N#Cc1ccccc1CN1CCC(C(=O)N2CCCC2)CC1 54171233 ANYYXJMQPQAZAB-UHFFFAOYSA-N 297.402 2.393 30 40 CEEB CC(C)Cc1nc(C#N)c(NCCCn2ccnc2)o1 27061432 DAQMTGZZEPMPQQ-UHFFFAOYSA-N 273.340 2.443 30 40 CEEB COC(=O)/C=C1/S/C(=N\c2cccc(F)c2)N(C)C1=O 4682453 YFLMZRBQAHUNMI-YFPDCANPSA-N 294.307 2.075 30 40 CEEB CN(C)Cc1ccccc1CNC(=O)C1(C#N)CCCC1 72307129 JGWVFVHDLOTJLL-UHFFFAOYSA-N 285.391 2.448 30 40 CEEB C[C@H](NCc1nnc(-c2ccc(C#N)cc2)o1)[C@@H]1CCCO1 97374116 BQLQXPNXZHLCCS-FZMZJTMJSA-N 298.346 2.265 30 40 CEEB C[C@@H](C#N)CNS(=O)(=O)Cc1ccc(F)c(Cl)c1 84640056 RQIUITYVUJWXQT-QMMMGPOBSA-N 290.747 2.058 30 40 CEEB CC[C@@H](C)NC(=O)Cn1cc(C#N)c2ccccc21 51319031 CVFRBZRXIZTFSZ-LLVKDONJSA-N 255.321 2.428 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@](C)(C=NO)[C@@H](F)C1 309878087 XOKYQYAOCSZDMU-CABZTGNLSA-N 260.309 2.432 30 40 CEEB N#Cc1ccc(CN2CCC[C@H](NC(=O)C3CC3)C2)cc1 586065575 OMJJQYFBWBSCMA-INIZCTEOSA-N 283.375 2.049 30 40 CEEB COc1ccc(C2(C)C(C#N)(C#N)C2(C#N)C#N)cc1 1643351 QHCKJFXATLGQJX-UHFFFAOYSA-N 262.272 2.034 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)[C@@H](C)OC 78997180 OIVPXEBSRNSUKI-SNVBAGLBSA-N 261.325 2.354 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2/C=CCCC2)cc1 6487357 WLRAPHSXLCXIRB-OWBHPGMISA-N 264.350 2.369 30 40 CEEB CCc1nn2c(=N)c(C#N)c[nH]c2c1-c1ccc(OC)cc1 105887009 FLFGYIYTVQIRQQ-UHFFFAOYSA-N 293.330 2.252 30 40 CEEB C[C@H]1CCC[C@@H](C)N1NC(=O)COc1ccc(C#N)cc1 12596217 PJYMBLHKPOLZKX-BETUJISGSA-N 287.363 2.231 30 40 CEEB Cc1nnc(NCc2cccnc2N(C)C)c(C#N)c1C 44975941 KKFRGEYWDYBORX-UHFFFAOYSA-N 282.351 2.038 30 40 CEEB C=CCCC(=O)Nc1cc(S(=O)(=O)CC)ccc1O 58331571 BQVFYINFEKAMQY-UHFFFAOYSA-N 283.349 2.091 30 40 CEEB N#CCCCN1CCO[C@H](c2noc(-c3ccccc3)n2)C1 96000274 CIODOBFZHKMFTI-AWEZNQCLSA-N 298.346 2.414 30 40 CEEB C#CCNC(=O)COc1ccc(Cl)c(Cl)c1 8064656 GKFQEENFPLVSHO-UHFFFAOYSA-N 258.104 2.122 30 40 CEEB N#Cc1ccc(OCCCN2CCn3ccnc3C2)cc1 97201589 DQVQXCWEWJPYOL-UHFFFAOYSA-N 282.347 2.039 30 40 CEEB C=CCCOC(=O)[C@H](C)NC(=O)CC1CCCC1 84098950 BFKRIEIVBLDXPH-NSHDSACASA-N 253.342 2.191 30 40 CEEB N/C(=N\CCOCC(F)F)Nc1ccc2c(c1)CCC2 189575480 JLUGAJGNIDXZCJ-UHFFFAOYSA-N 283.322 2.184 30 40 CEEB N#Cc1cccc(NC(=O)NCCc2ccccn2)c1 43330045 FSORLLORZMZFTL-UHFFFAOYSA-N 266.304 2.317 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN1CCc2ccccc21 6982727 LQUJDJLELNCBQJ-INIZCTEOSA-N 271.364 2.104 30 40 CEEB N#CCN(C(=O)Cc1coc(-c2ccccc2)n1)C1CC1 58290303 UBUUMCLARCQQGO-UHFFFAOYSA-N 281.315 2.399 30 40 CEEB COc1cc2c(c(O)c1O)[C@@]1(C)OC(C)=CC(=O)[C@]1(C)C2 1772591648 JPRNSLIVMOVBRU-JKSUJKDBSA-N 290.315 2.387 30 40 CEEB N/N=C1\c2ccccc2C2=NN=C(Cc3ccccc3)[C@@H]21 17146108 WMJKUXZABUUDNY-ZBQKJFDRSA-N 274.327 2.381 30 40 CEEB N#Cc1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 250051281 ILEOKVNULCDQMJ-CDGCEXEKSA-N 282.299 2.020 30 40 CEEB N#Cc1ccccc1Cn1nc(-c2ccco2)oc1=O 9691245 NQDNIDYEEYFXFF-UHFFFAOYSA-N 267.244 2.016 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc2c(c1)OCO2 6497112 ISXXWOJACIZOJW-AWNIVKPZSA-N 276.321 2.114 30 40 CEEB N#CCC(=O)Nc1ccc(I)cc1 91662 HWGSLNFVGHUBPE-UHFFFAOYSA-N 286.072 2.143 30 40 CEEB N#Cc1ccc(OS(=O)(=O)c2ccc(C#N)cc2)cc1 2148004 SSZFSXXJWLFHLW-UHFFFAOYSA-N 284.296 2.198 30 40 CEEB Nc1cc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)cc1 4763822 QETBJFALSAGFLV-UHFFFAOYSA-O 271.384 2.342 30 40 CEEB COC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1cccc(C#N)c1 10353516 SUAUJMFSZHFMID-CQSZACIVSA-N 299.330 2.044 30 40 CEEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(SC)cc2)C1=O 3431948 SIZSVAFVUAFAMB-AHSSXEFNSA-N 291.376 2.463 30 40 CEEB N#Cc1c(N)c(C#N)c(=S)n(-c2ccccc2)c1N 67341280 XKKYXMIUPKJMHN-UHFFFAOYSA-N 267.317 2.115 30 40 CEEB N#Cc1cccc(OCC(=O)NC(=O)Nc2ccccc2)c1 7770166 BNHPRXNPAQBILC-UHFFFAOYSA-N 295.298 2.285 30 40 CEEB CN(C)c1nccc(N(C)Cc2cccc(C#N)c2)n1 68690024 DTBKQICMUZIFLR-UHFFFAOYSA-N 267.336 2.051 30 40 CEEB CC(=O)C1=C(C)NC(=O)N[C@@H]1/C=C\c1ccccc1 16809829 MVHFVTXGXFBZDC-LJTDUEICSA-N 256.305 2.244 30 40 CEEB C=C(Cl)CN1CCC[C@@H]1C(=O)NCc1ccco1 71904913 CFGZBUNBXPUUTC-GFCCVEGCSA-N 268.744 2.113 30 40 CEEB Cc1ncccc1NC(=O)COc1ccccc1C#N 74239332 OWUXLEVSNUMZGH-UHFFFAOYSA-N 267.288 2.279 30 40 CEEB N#Cc1ccc(NCC2(O)CCOCC2)cc1Cl 86485474 NOUDQWFDADIRCA-UHFFFAOYSA-N 266.728 2.165 30 40 CEEB C/N=C1/S/C(=C\c2ccccc2F)C(=O)N1C 408975472 KTHGBQUJBXTABO-QRVYLYQGSA-N 250.298 2.358 30 40 CEEB N#C[C@@H](NCc1ccccc1)[C@H](O)c1ccccc1 31760388 CIMNMGSTJUNKKP-HZPDHXFCSA-N 252.317 2.402 30 40 CEEB O=C1/C(=N\O)c2cc([N+](=O)[O-])ccc2N1Cc1ccccc1 46084743 ATNPHDRGINKSLB-PEZBUJJGSA-N 297.270 2.320 30 40 CEEB CC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225791753 OSIQYWHDEKMCBN-HNNXBMFYSA-N 290.319 2.237 30 40 CEEB N#Cc1cnc(SCC(=O)Nc2ccccc2)cn1 225698656 MDGYUZGDVDYXIT-UHFFFAOYSA-N 270.317 2.079 30 40 CEEB N#Cc1ccc(COC(=O)c2cc(C=O)ccc2O)cc1 19075513 BGFSQOFTSIEZKB-UHFFFAOYSA-N 281.267 2.433 30 40 CEEB C[C@@H](C#N)NC(=O)[C@H](C)Oc1cccc(Cl)c1 50165694 CCKRXBHQOAMBEZ-IUCAKERBSA-N 252.701 2.136 30 40 CEEB CCCCCCCCOC(=O)[C@@H](C)OC(=O)[C@@H](C)O 1576849 SIXCXGVWPHALCS-VXGBXAGGSA-N 274.357 2.203 30 40 CEEB N#CCc1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 3180142 LOEDDRJRLDOITF-UHFFFAOYSA-N 289.338 2.469 30 40 CEEB CC1(C)OC12[C@H]1c3ccccc3[C@H]2[C@@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@H]1O[C@H]21 104292061 VLRCZRAALFOXEO-IOUJUHQFSA-N 282.339 2.209 30 40 CEEB N#C[C@H](c1ccco1)N1CCN(C(=O)c2ccccc2)CC1 25325945 JMPDTOMUJYQHLB-OAHLLOKOSA-N 295.342 2.302 30 40 CEEB CCC1=C(C)C(=O)[C@H](C)C[C@@]12C(=O)CC[C@@H]2C(=O)O 107132004 LFDLVXYMKUPPOT-BGFNQPPGSA-N 264.321 2.372 30 40 CEEB biogenic,in-vitro C=C(C)CN1CCC[C@@H](C(=O)Nc2nccs2)C1 58340943 YLTIJUDTRKPNNM-LLVKDONJSA-N 265.382 2.370 30 40 CEEB CC(C)C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O 6662556 OBWOYZNFAWZXTI-LBPRGKRZSA-N 277.280 2.378 30 40 CEEB N#CCN1CCC(Nc2ccc(Cl)c(C#N)n2)CC1 67372480 QTHTYABSEIKVAG-UHFFFAOYSA-N 275.743 2.007 30 40 CEEB N#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1 15644285 HDZHECFTQWMXBX-UHFFFAOYSA-N 257.205 2.312 30 40 CEEB COc1ncnc(OC)c1/C=N/Cc1ccccc1 27795832 YHUZWCLIDKTJPY-OQLLNIDSSA-N 257.293 2.113 30 40 CEEB COc1ccc([C@H](C#N)NC(=O)c2ccoc2)c(OC)c1 95351016 NLUUVOAQUMKORD-ZDUSSCGKSA-N 286.287 2.291 30 40 CEEB CC(C)(O)C#CCN1CCCC[C@H]1c1cccnc1 55231848 PQTFYRDCILTAGW-HNNXBMFYSA-N 258.365 2.383 30 40 CEEB biogenic C=CCC[C@@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482035 NLXLJIYDPZIPJX-NSHDSACASA-N 270.373 2.324 30 40 CEEB CCO[C@@H](C)OCC#Cc1ccc(OC)c(OC)c1 95631930 IELJHMPBLUIWPO-GFCCVEGCSA-N 264.321 2.454 30 40 CEEB Brc1ccc(/C=N/CCN2CCOCC2)cc1 16740018 XXRMMJMUXCXCRO-RVDMUPIBSA-N 297.196 2.200 30 40 CEEB N#Cc1cccnc1N1CC(n2cnc3ccccc32)C1 1775973188 BIUNWNVZHXUGDY-UHFFFAOYSA-N 275.315 2.364 30 40 CEEB Cc1c(NCc2ccccc2C#N)cccc1-n1cnnn1 32819595 CLHFWGHFEXKELU-UHFFFAOYSA-N 290.330 2.455 30 40 CEEB Cc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1 357952 YPJWZQOGTSOGMR-UHFFFAOYSA-N 265.316 2.489 30 40 CEEB C[C@@H]1C[C@H]1C(=O)N1CCCN(c2ccccc2C#N)CC1 46849516 HVFYJIREDALQOB-UKRRQHHQSA-N 283.375 2.253 30 40 CEEB CN(Cc1ccccc1)C[C@@H](C#N)[C@@H](O)c1ccncc1 106163392 IBJIRSZCRQDBDS-SJORKVTESA-N 281.359 2.387 30 40 CEEB CCCSC(=N)N/N=C/c1cccc(C(=O)O)c1O 1818170 LYBPYLWLVDHKFT-VGOFMYFVSA-N 281.337 2.092 30 40 CEEB CN(CC(=O)NCCC#N)c1ccc(C(C)(C)C)cc1 48840038 PIXJUVCDMVDGRR-UHFFFAOYSA-N 273.380 2.450 30 40 CEEB Oc1nc(N/N=C/c2ccncc2)nnc1-c1ccccc1 4158768 PAZMQJKXPHEMGR-LICLKQGHSA-N 292.302 2.085 30 40 CEEB Cc1ccc(NCC(=O)NC2(C#N)CCCC2)cc1F 15293632 FURHQSYUBPDORJ-UHFFFAOYSA-N 275.327 2.499 30 40 CEEB Cc1ccc(C(=O)Nc2ccn(CCC#N)n2)c(F)c1 95407985 HFAKHANTJZKTHY-UHFFFAOYSA-N 272.283 2.497 30 40 CEEB N#Cc1ccc(F)c(CNC(=O)c2cccc(O)c2O)c1 193103082 QYNLFHLRHLARNF-UHFFFAOYSA-N 286.262 2.039 30 40 CEEB CC[C@H](/C(=N/O)c1ccccc1C)S(=O)(=O)CC 96524616 AMYDENHVBVLCAL-VEOJIXDASA-N 269.366 2.387 30 40 CEEB CC(=O)c1nn(-c2ccc(Cl)cc2)c(=N)c(C#N)c1C 5535737 UKBWOUKVAHYPOU-UHFFFAOYSA-N 286.722 2.388 30 40 CEEB CCOC(=O)C1=NO[C@@](C)([C@H]2CC=C(C)C(=O)C2)C1 12412839 IMVACIZDBAUCCU-IINYFYTJSA-N 265.309 2.010 30 40 CEEB CCOc1ccccc1/C=N/N1C(=O)CSC1=S 1711073 UGMSTQJMUHQTPK-NTUHNPAUSA-N 280.374 2.280 30 40 CEEB N#CCc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 210052 KBTLYQRBRMEJAY-UHFFFAOYSA-N 297.339 2.314 30 40 CEEB O=C1CCCC(=O)C1=NNc1ccc2ncsc2c1 1014142 XNLNHLQAIQWFSB-UHFFFAOYSA-N 273.317 2.386 30 40 CEEB Cc1nc2ccc(NC(=O)C[N+](C)(C)C)cc2s1 7996766 RWYOGMLRQZYHML-UHFFFAOYSA-O 264.374 2.249 30 40 CEEB N#Cc1ccccc1N1CCCN(C(=O)C2CCC2)CC1 46849322 CLBCDRYDOFZJQP-UHFFFAOYSA-N 283.375 2.397 30 40 CEEB N#Cc1cccc(C(=O)Nc2cccnc2-n2cccn2)c1 23177307 XZDKBHCALJWQAB-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB N#Cc1ccc(CN2CCCN3CCC[C@@H]3C2)c(F)c1 60079624 LYOISAZSQKPBLZ-OAHLLOKOSA-N 273.355 2.367 30 40 CEEB CO/N=C/NC(=O)NOCc1ccc(Cl)c(Cl)c1 6229071 CZSCWCHEEUETNR-UHFFFAOYSA-N 292.122 2.314 30 40 CEEB Cc1n[nH]c(S[C@@H](C)C(=O)Nc2sccc2C#N)n1 14903166 WZOHMMYSCVGCGB-LURJTMIESA-N 293.377 2.166 30 40 CEEB N#CC1(C(=O)Nc2ccc3c(c2)NC(=O)CC3)CCC1 72295838 ZSLKEIQDYPONSR-UHFFFAOYSA-N 269.304 2.204 30 40 CEEB O=C(O)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 33683158 FFOLXGLMGMDYNQ-CHHVJCJISA-N 286.247 2.134 30 40 CEEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccc(C)cc1 225860454 ILXAWXNKPCVJOE-UHFFFAOYSA-N 282.347 2.452 30 40 CEEB C=C(C)COCCNC(=O)N[C@@H](C)c1cccc(O)c1 130174608 CLZGNPZROYWDGF-LBPRGKRZSA-N 278.352 2.345 30 40 CEEB N#Cc1cc(F)cc(I)c1O 225285685 ZEOMBAWJOJEAFL-UHFFFAOYSA-N 263.009 2.008 30 40 CEEB C[C@H](OC(=O)c1ccc(C#N)cn1)c1nccs1 96446440 SUBJENZJNWUMTB-QMMMGPOBSA-N 259.290 2.328 30 40 CEEB COCCCOC(=O)c1ccc(N2CCCC2)c(C#N)c1 96406942 IMSGQXFBCYMVPD-UHFFFAOYSA-N 288.347 2.352 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1c(C)c(C)nc2ncnn12 664571066 DSZAKEGRQBVUFV-BETUJISGSA-N 269.352 2.429 30 40 CEEB CCCC[C@H]1NC(=O)N(Cc2ccccc2C#N)C1=O 49125904 ZOTRLHPRHYLUMU-CYBMUJFWSA-N 271.320 2.169 30 40 CEEB COc1cccc(CN(CCC#N)C[C@@H]2CCOC2)c1 71916287 WBNDCFCFDRXGQJ-HNNXBMFYSA-N 274.364 2.447 30 40 CEEB C=C(C)Cn1cnc2nc3c(cc2c1=O)COC(C)(C)C3 12902973 AFVLGCDYSREJFH-UHFFFAOYSA-N 285.347 2.219 30 40 CEEB biogenic CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1cnc(C#N)n1 14142956 BRFBCYSZYSOPGC-AGIUHOORSA-N 290.367 2.154 30 40 CEEB Cc1cc(N)nc(SCCOc2ccc(C#N)cc2)n1 22090155 NMABEURKSZXMHI-UHFFFAOYSA-N 286.360 2.410 30 40 CEEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CCO 567677 KWQCZQODMCUELM-UHFFFAOYSA-N 295.338 2.478 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccc(C)cc1 57355976 DCQZUAMUCRPVET-HOCLYGCPSA-N 286.375 2.207 30 40 CEEB CCN(CC)c1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 5583792 LZTSPHHPXPDUNC-LUYJPIOASA-N 294.420 2.139 30 40 CEEB Cc1nc(I)c(C#N)c(C#N)c1C 15109759 XKINJZMSHUKKFT-UHFFFAOYSA-N 283.072 2.046 30 40 CEEB Cc1cc(C(=O)N(CC#N)CC#N)cc(C)c1OC(F)F 69809678 RJWUEFLVSVQSDL-UHFFFAOYSA-N 293.273 2.394 30 40 CEEB CC[C@H](C#N)NCc1cccc(CN[C@@H](C#N)CC)c1 31870880 FBQZCYJHMOCMDJ-HZPDHXFCSA-N 270.380 2.470 30 40 CEEB Cn1c(=O)n(C)c2cc(/N=C/c3ccc(O)cc3)ccc21 1505840521 KNFNPTPBGIUXFG-LICLKQGHSA-N 281.315 2.333 30 40 CEEB C#CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1 408930103 SDMLVWYEQYMHNJ-ZVRISXNUSA-N 286.356 2.231 30 40 CEEB CO[C@@H]1CCC[C@@H]1OC(=O)COc1ccccc1C#N 78985385 XGTPZTAXQPIGHT-KGLIPLIRSA-N 275.304 2.048 30 40 CEEB Cn1cc([C@@H](NC(=O)c2ccc(C#N)cn2)C(C)(C)C)cn1 96446731 BWCJUTAYDNXTQT-CQSZACIVSA-N 297.362 2.204 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@](C)(/C=N/O)[C@H](F)C1 95698485 XOKYQYAOCSZDMU-IRRDXNDKSA-N 260.309 2.432 30 40 CEEB CC[C@@H](C)[C@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)c1 96503202 WEDAGHCJBMCJDP-SKDRFNHKSA-N 263.297 2.285 30 40 CEEB N#CCn1cnc2sc3c(c2c1=O)CCCCC3 19796969 XBXUHLPBYMSCSE-UHFFFAOYSA-N 259.334 2.250 30 40 CEEB CCOC(OCC)/C(=N/N(C)C)c1ccccc1 5574074 VXEVWNRSNIEHCB-FYWRMAATSA-N 250.342 2.351 30 40 CEEB COc1cc[n+](CC(=O)c2c[nH]c3ccccc23)cc1 1769387 JTJCETGLMHUFFP-UHFFFAOYSA-O 267.308 2.347 30 40 CEEB CC(=O)SCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 9366988 YTGYWPIHLOAEEY-SECBINFHSA-N 273.317 2.019 30 40 CEEB C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N(C2CCCC2)C1 55206685 HKDSPQUNHJAHPC-ZDUSSCGKSA-N 278.396 2.202 30 40 CEEB C=CCNC(=O)N[C@H](C)COc1ccccc1F 56854489 MCUXKYYRBVLKCI-SNVBAGLBSA-N 252.289 2.078 30 40 CEEB Cc1ccc(/C=N/N=C2C3(C)CN4CN(C3)CC2(C)C4)cc1 26896250 UOIWENORJNRCAT-CJDJWCQUSA-N 296.418 2.385 30 40 CEEB Cc1cnc(C(=O)OCc2ccc(C#N)cc2F)cn1 11151865 BGAGMGFRNPVTAS-UHFFFAOYSA-N 271.251 2.153 30 40 CEEB C=C(Br)CNC(=O)Nc1ccc(OC)nc1 49284041 PHFBYUACNSOADN-UHFFFAOYSA-N 286.129 2.120 30 40 CEEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)[C@@H]1CC=CCC1 71892502 XAVKJAXRWIENMI-VXGBXAGGSA-N 287.381 2.198 30 40 CEEB N#Cc1ccc(N2CC[C@H](CNc3ccccn3)C2)nc1 97200880 JLGMBUVTDLBIDJ-CQSZACIVSA-N 279.347 2.287 30 40 CEEB Cc1cc(=O)c2cc(C(=O)OC(C)C)ccc2n1CC#N 40175709 QQRDESAAQRIFGI-UHFFFAOYSA-N 284.315 2.399 30 40 CEEB C#CCOC(=O)c1cc2c(nc3sccn32)s1 46248042 CYPYLKARAICPTC-UHFFFAOYSA-N 262.315 2.401 30 40 CEEB CCOC[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)CC 252516134 QFYHMZXVQMCWOH-RRFJBIMHSA-N 293.388 2.134 30 40 CEEB C=CCCS(=O)(=O)Nc1cnc2c(cnn2C(C)C)c1 95428133 IHMBPGIVFCSSGM-UHFFFAOYSA-N 294.380 2.330 30 40 CEEB CC(=O)NCCCNc1ccc(Br)cc1C#N 96008402 PHJGXQBTNGHVLE-UHFFFAOYSA-N 296.168 2.259 30 40 CEEB COc1ccc(N/N=C(/C#N)S(=O)(=O)C(C)(C)C)cc1 5229898 QLJSQCADIANHJF-VBKFSLOCSA-N 295.364 2.157 30 40 CEEB C/C(=N\NC(=S)NCc1ccccc1)c1ccccn1 7013373 REVOZSWCWMNWMO-LDADJPATSA-N 284.388 2.470 30 40 CEEB COC(=O)C/N=C(\O)Cn1ccc2cc(Cl)ccc21 32087634 WRZHMSNQBOEUPL-UHFFFAOYSA-N 280.711 2.424 30 40 CEEB C=CCNC(=S)Nc1cc(NC(C)=O)ccc1OC 6238547 FMIFRFZHPMVTBC-UHFFFAOYSA-N 279.365 2.126 30 40 CEEB C[C@@H]1C(=O)C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N 520486 DYKZSSLXMQCSSL-OCCSQVGLSA-N 288.310 2.446 30 40 CEEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)s1 103502539 WWCORGPFXKKRNG-SNVBAGLBSA-N 262.334 2.001 30 40 CEEB Cc1cc(COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)on1 24420021 JCFVOTRICVYVPM-LLVKDONJSA-N 286.287 2.365 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)NC1CCCC1 3374825 LYMJVRPOGYGDRI-UHFFFAOYSA-N 274.320 2.004 30 40 CEEB BrC1(Br)[C@H]2C[C@H]3O[C@@H]3C[C@@H]21 101049253 JJZBBEBDBASNJD-UNTFVMJOSA-N 267.948 2.280 30 40 CEEB Cc1cs/c(=N\N=C\c2ccc([N+](=O)[O-])cc2)[nH]1 4038833 ZMWCJPPJLMNUGJ-WUXMJOGZSA-N 262.294 2.228 30 40 CEEB N#Cc1ccc(CN2CCCC[C@H]2C2OCCO2)cc1 69483727 NPORNJNTRBDXOX-HNNXBMFYSA-N 272.348 2.286 30 40 CEEB COC(=O)CN(C(=O)c1cccc(C#N)c1)C1CCCC1 95417352 ZXDZPDDWSIYMPM-UHFFFAOYSA-N 286.331 2.116 30 40 CEEB C#C[C@@H](OC(=O)c1ccc(C(=O)NC2CC2)cc1)C1CC1 97032387 FJPDNKOYAQTOGE-OAHLLOKOSA-N 283.327 2.147 30 40 CEEB C#CCN1CCN([C@H](C)c2ncc(C(C)(C)C)o2)CC1 89945876 WKNSOIZCTRYGJC-CYBMUJFWSA-N 275.396 2.284 30 40 CEEB C=CCNC(=O)[C@H](C)Nc1ccc(NC(=O)C(C)C)cc1 28878002 ODDIWFSWAOLKPF-LBPRGKRZSA-N 289.379 2.384 30 40 CEEB N#Cc1c(NC(=O)C(F)(F)F)cn2ccccc12 32603925 QOMZVRIOKXGJQJ-UHFFFAOYSA-N 253.183 2.312 30 40 CEEB CC(C)[C@H](N)C(=O)N(Cc1ccccc1C#N)C(C)C 79420406 TVYNQIKMNXUHHD-HNNXBMFYSA-N 273.380 2.279 30 40 CEEB CC(C)Oc1ccc([C@@H](O)CNc2nccnc2C#N)cc1 96407654 SRZCACKFHILSNP-HNNXBMFYSA-N 298.346 2.281 30 40 CEEB CCOc1ccc(/C(O)=N/c2nnnn2CC)cc1Cl 514919 DKSZBMUSOPHOLU-UHFFFAOYSA-N 295.730 2.381 30 40 CEEB C=CC[N+]1(CC#Cc2ccc(C)cc2)CCOCC1 492514 ISKGZEARPPXHKR-UHFFFAOYSA-N 256.369 2.380 30 40 CEEB N#Cc1ccc(CCC(=O)NCCc2ccccn2)cc1 24619720 NEQYYROSQUSMRC-UHFFFAOYSA-N 279.343 2.245 30 40 CEEB CCOc1ccc2c(C)nc(/N=C3\N=C(O)CCN3)nc2c1 8769401 XAJBZHDGYMQMIT-UHFFFAOYSA-N 299.334 2.274 30 40 CEEB C[C@@H]1CN(Cc2cn3ccccc3c2C#N)[C@H](C)CO1 58172247 SDDHYIRPLDZCSS-CHWSQXEVSA-N 269.348 2.420 30 40 CEEB Cc1ccc2c(c1)[C@](O)(CC(=O)/C=C/c1ccco1)C(=O)N2 4544849 XGUDMDREGQPWCP-FUTAKVPZSA-N 297.310 2.400 30 40 CEEB Cc1ccc(/C(O)=N/S(=O)(=O)Cc2ccon2)c(C)c1 96446470 WQYFVBZPHCQZOO-UHFFFAOYSA-N 294.332 2.126 30 40 CEEB CC[C@@]1(C)CN(C(=O)NCc2cccc(C#N)c2)CCO1 187847177 IMEXVOOWRTYPOD-INIZCTEOSA-N 287.363 2.269 30 40 CEEB CCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 217997965 YKBYYKVGYXJXMP-CHWSQXEVSA-N 299.779 2.432 30 40 CEEB C=CCN(CC=C)C(=O)N[C@@H]1CCCC[C@H]1OC 74760069 FWRVGTVKUCCULH-CHWSQXEVSA-N 252.358 2.328 30 40 CEEB COC(=O)CSc1nc(C)c2c(c1C#N)CCCC2 85565042 ISMSXBULEWCSAF-UHFFFAOYSA-N 276.361 2.406 30 40 CEEB CCOc1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cn1 642814609 MMUJOIAUSWBWGF-UHFFFAOYSA-N 283.564 2.433 30 40 CEEB COc1cccc2c1OC/C(=C\c1csnn1)C2=O 48985735 QHCDDWLXDXQPPK-VMPITWQZSA-N 274.301 2.205 30 40 CEEB CC1(C)OB(c2cccc(C3COC3)c2)OC1(C)C 261506846 BNEPCKJKEKOBHK-UHFFFAOYSA-N 260.142 2.100 30 40 CEEB N#CC1(NC(=O)c2ccc3c(c2)OCCO3)CCCC1 40215091 FULDKFPDMMAHIH-UHFFFAOYSA-N 272.304 2.024 30 40 CEEB C[C@@H]1CCCCN1CCNC(=O)c1ccc(C#N)cc1 40534266 CAJLYVWTKYYZGW-CYBMUJFWSA-N 271.364 2.162 30 40 CEEB NC(=S)N/N=C/c1ccc(-c2ccc(F)cc2)o1 272156 CXXUABVQZUCNFC-VIZOYTHASA-N 263.297 2.253 30 40 CEEB C[C@H]1CCCN(CC(=O)NC2(C#N)CCCCCC2)C1 22841550 IWRKICJLPKZMSP-AWEZNQCLSA-N 277.412 2.451 30 40 CEEB CC(C)c1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc1 20674342 HHPMNEZLNIMMDJ-UHFFFAOYSA-N 298.386 2.230 30 40 CEEB Cc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(C)o1 3535449 NJJVWQFWFDLGSO-OAHLLOKOSA-N 292.335 2.108 30 40 CEEB N#Cc1cccc(C(=O)Nc2ccc(-n3cncn3)cc2)c1 12941263 QMQDOBDWHQFQIO-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB Oc1nc(N/N=C/c2ccco2)nnc1-c1ccccc1 4136506 YJNDECWLHKOWPR-OQLLNIDSSA-N 281.275 2.283 30 40 CEEB CC(C)[C@@H]1S/C(=N/N=C/c2cccs2)NC1=O 4567293 AVXNVTYQYJEVLE-DAVUEJTQSA-N 267.379 2.326 30 40 CEEB CCOC(=O)C[n+]1ccc2c([nH]c3ccccc32)c1C 4671192 UPLGTVJMHMLUCY-UHFFFAOYSA-O 269.324 2.480 30 40 CEEB N#Cc1cc(F)ccc1CN1CCCC[C@@H]1CCO 69737804 MOMZDGDTNXSOBS-OAHLLOKOSA-N 262.328 2.434 30 40 CEEB N#Cc1ccc(CNCCNC(=O)CC2CCCC2)cc1 71792609 UVENFWIGAUAAMW-UHFFFAOYSA-N 285.391 2.344 30 40 CEEB CCCN(C)S(=O)(=O)/N=C(\O)c1c(C)oc(C)c1C 84750259 BXGPWLUOYKYYON-UHFFFAOYSA-N 288.369 2.096 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2cccc(O)c2)c(F)c1 95447085 RTXHXGDJGKJAPI-UHFFFAOYSA-N 292.291 2.204 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)NC3CC=CC3)C2)cc1 95943107 VDTIKBNMRMQTDB-UHFFFAOYSA-N 283.331 2.049 30 40 CEEB Cc1c(/C=N/n2cnnc2S)c2ccccc2n1C 75260868 PFFVAEQQRWTFRL-VIZOYTHASA-N 271.349 2.249 30 40 CEEB Cc1ccc2nc(NCCNC(=O)N(C)C)c(C#N)cc2c1 35289205 NTOQKADPWXWFJH-UHFFFAOYSA-N 297.362 2.098 30 40 CEEB C=CCn1nc(-c2ccccc2)cc(C(=O)OCC)c1=O 225963895 FSXKWCUMQAOTNG-UHFFFAOYSA-N 284.315 2.273 30 40 CEEB CCn1c(C#N)cc(N)c1OCCC(C)(C)OC 225877892 OTMYXTUKIUGUDG-UHFFFAOYSA-N 251.330 2.156 30 40 CEEB CCNC(=NCc1cc(Cl)ccc1OC)NCC 195529861 OMGBUGFNCWHCLT-UHFFFAOYSA-N 269.776 2.424 30 40 CEEB Cc1ccc(S(=O)(=O)OC[C@@H]2CC2(F)F)cc1 96515587 ZAIMLHQVHLANIA-VIFPVBQESA-N 262.277 2.356 30 40 CEEB C[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[C@@H](C)O 95944321 DORVVRWWXDTEDQ-VHSXEESVSA-N 263.297 2.285 30 40 CEEB N/C(S)=N\N=C\c1cccc(Br)c1 13522815 FGGWIXJNLRDBPW-VZUCSPMQSA-N 258.144 2.028 30 40 CEEB in-vivo N=C(N/N=C/c1cccs1)N/N=C/c1cccs1 19927979 JUOBNARYEZVMFV-FNCQTZNRSA-N 277.378 2.292 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc1 100059319 CRHXIZRVMKNXJI-ZQDZILKHSA-N 290.322 2.260 30 40 CEEB C[C@H]1CC(=O)N(Cc2ccccc2C(C)(C)C#N)C1=O 101827395 GIKNKNMJPBXCOX-NSHDSACASA-N 270.332 2.383 30 40 CEEB Cc1ccc(C(=O)CC(C#N)(C#N)C(C#N)C#N)cc1 502355 NVLDJOPNRGMSNB-UHFFFAOYSA-N 262.272 2.265 30 40 CEEB C#CCNC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 22762167 MRQJHEODYBMTPU-UHFFFAOYSA-N 284.363 2.499 30 40 CEEB N/N=C1\c2ccccc2C2=NN=C(Cc3ccccc3)[C@H]21 8580924 WMJKUXZABUUDNY-NXSRCCIVSA-N 274.327 2.381 30 40 CEEB COc1ccc(Cl)cc1/C=C/C=N\NC(N)=S 8637469 OZLGFEAVCPFLRM-VNNOTUCTSA-N 269.757 2.181 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H](C)C(C)(C)C 105884244 JMSRYBDPVXSGFC-IUODEOHRSA-N 267.417 2.407 30 40 CEEB CNC(=S)N/N=C(/c1ccc(F)cc1)C1CC1 46094411 VLMCQRQCLTVPBY-RVDMUPIBSA-N 251.330 2.034 30 40 CEEB CC(=O)N1C[C@@]23O[C@@H](C[C@H]2CC12CCCCCC2)[C@H]1O[C@H]13 4028974 HBSVSXMSHFCYOY-DEQQHWRFSA-N 291.391 2.257 30 40 CEEB biogenic C#CCN(Cc1ccc(F)cc1)C(=O)Nc1cn[nH]c1 49444441 KBTBJUXQSYJENZ-UHFFFAOYSA-N 272.283 2.216 30 40 CEEB CCN(CC)CC(=O)N[C@@H](C#N)c1ccccc1C 66405582 NZTSJSRMGRQVTA-AWEZNQCLSA-N 259.353 2.018 30 40 CEEB COc1ccc(/C=C/C(=O)C2CC2)c(C(=O)O)c1OC 4863036 GQMPHYSRLUDIGX-FNORWQNLSA-N 276.288 2.394 30 40 CEEB O=C(COc1ccc(Cl)cc1Cl)NCCS 5889266 ZKLFUOFLXGWIIY-UHFFFAOYSA-N 280.176 2.418 30 40 CEEB in-vitro Cn1cccc1/C=N/N1CCN(Cc2ccccc2)CC1 19771334 VVDWLSQEGZBOBU-NBVRZTHBSA-N 282.391 2.177 30 40 CEEB COC(=O)N1CCC(=NOCc2ccccc2)CC1 83891341 CAWUOUANAPXXOV-UHFFFAOYSA-N 262.309 2.421 30 40 CEEB COc1cccc(Cl)c1CC(=O)N[C@@H](C#N)C1CC1 97378955 FAVDQADUDCLASB-LBPRGKRZSA-N 278.739 2.309 30 40 CEEB CC(C)(C#N)CCCN1C[C@H](C(N)=O)c2ccccc21 95963078 UZMMXKBWKBUXAV-ZDUSSCGKSA-N 271.364 2.405 30 40 CEEB N#Cc1ccc2c(I)n[nH]c2c1 42689663 FRYOUXROKRKPQP-UHFFFAOYSA-N 269.045 2.039 30 40 CEEB CC(C)N1CCN(C(=O)[C@@H](CC#N)c2ccccc2)CC1 95994768 IZCZIKIBTCZKMZ-INIZCTEOSA-N 285.391 2.236 30 40 CEEB Cc1nc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)ccc1C#N 89536849 RSRJXFJYACXXOG-GJZGRUSLSA-N 285.347 2.045 30 40 CEEB C[C@H]1CN(CCC2CCN([C@@H](C)CC#N)CC2)C[C@@H](C)O1 89930301 OSZVLVDWYXJTHD-HRCADAONSA-N 293.455 2.500 30 40 CEEB COc1cccc(C#N)c1OS(=O)(=O)c1ccccc1 216782976 QZMQKQCAPDEAES-UHFFFAOYSA-N 289.312 2.335 30 40 CEEB Cc1ccc(CC=O)c(B2OC(C)(C)C(C)(C)O2)c1 228981535 LRXMDBLCNKULEB-UHFFFAOYSA-N 260.142 2.036 30 40 CEEB CC/N=C(\NCC)NCCc1nc(C(F)(F)F)cs1 195531279 AWKJPMMCHLYBGK-UHFFFAOYSA-N 294.346 2.279 30 40 CEEB C[C@H](Cn1cccn1)NCc1ccc(C#N)cc1F 49076203 MOJKYUYPUVLNFC-LLVKDONJSA-N 258.300 2.072 30 40 CEEB C=CCNC(=O)Nc1ccc(CCC(=O)OCC)cc1 96418098 JQSXMYRUEWILDI-UHFFFAOYSA-N 276.336 2.490 30 40 CEEB C=CCCNC(=S)NC(=O)Cc1ccc(Cl)cc1 16138280 WCROGWXHBUNMTN-UHFFFAOYSA-N 282.796 2.449 30 40 CEEB COc1cc([C@@H]2Nc3ccccc3C(=O)N2O)ccc1O 5681121 JKIPXQBUFABMLR-CQSZACIVSA-N 286.287 2.357 30 40 CEEB C[C@H](O[C@@H]1CC(=O)C[C@H]2C(=O)C=CC(=O)[C@H]12)c1ccccc1 5839829 BZHHDXHGZFULPI-MNKNLDABSA-N 298.338 2.436 30 40 CEEB Oc1ccc(/C=N/N=C/c2ccccc2O)c(O)c1 1709478 OPSLHETZSTYLND-BVXMOGEKSA-N 256.261 2.256 30 40 CEEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)C1CC(F)(F)C1 1565551491 OIKRGFNXBPZIDK-WCQGTBRESA-N 271.307 2.224 30 40 CEEB C=CCNC(=O)N[C@@H](C)c1cc(OC)ccc1OC 32862624 COZJKOSNWRNVHI-JTQLQIEISA-N 264.325 2.250 30 40 CEEB N#Cc1ccc(COC(=O)CCNC(=O)c2ccco2)cc1 21631819 UGWLTAJXAMCNHW-UHFFFAOYSA-N 298.298 2.015 30 40 CEEB O=C1C=C([C@H](O)c2ccc(O)cc2)C(=O)c2ccccc21 1689039 DWCNYZJGTGSWRV-MRXNPFEDSA-N 280.279 2.431 30 40 CEEB C#CCSc1nnnn1-c1ccc(Cl)cc1 6292455 ZEVIYOUEZJKDRW-UHFFFAOYSA-N 250.714 2.041 30 40 CEEB C[C@@H](Cc1ccco1)Nc1ncnc2c1cnn2CCC#N 97199857 WUFHTBJYQPFLLW-NSHDSACASA-N 296.334 2.376 30 40 CEEB CC(C)CCn1nc(C(=O)OCC#N)c2ccccc2c1=O 3280119 IOGOWHCFCOSBSJ-UHFFFAOYSA-N 299.330 2.123 30 40 CEEB O=S(=O)(c1ccccc1)c1ccccc1/C=N\O 100537412 JNCUWKUUGNHOQU-UVTDQMKNSA-N 261.302 2.328 30 40 CEEB C[C@@H](CNc1nccnc1C#N)Oc1ccccc1 71905254 BASBZTQOQIRIOH-NSHDSACASA-N 254.293 2.228 30 40 CEEB Cc1cc(C)n(C2CN(CCOc3ccc(C#N)cc3)C2)n1 69534873 VTBVUFWIPDKPHS-UHFFFAOYSA-N 296.374 2.307 30 40 CEEB CN(C[C@@H](O)c1ccc(F)cc1)c1ccc(C#N)cn1 69772743 WSLFSNVPUKYPFZ-CQSZACIVSA-N 271.295 2.262 30 40 CEEB Cc1nc(C)c(C(=O)OCC2(C#N)CCOCC2)s1 97056640 GQEWXYAIKHDJDW-UHFFFAOYSA-N 280.349 2.237 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(F)cc1 95661366 OUOHVCRFQDJUTQ-ZDUSSCGKSA-N 272.283 2.295 30 40 CEEB CCN(CC)[C@@H]1CS(=O)(=O)OC(c2ccccc2)=C1C 31769467 POTCMTXCDHWWIS-CQSZACIVSA-N 295.404 2.488 30 40 CEEB COc1ccc(OC/C(=N/O)c2ccc(O)cc2O)cc1 32502203 OLXVLGUMBXGDAE-PEZBUJJGSA-N 289.287 2.364 30 40 CEEB CN(Cc1ccc2c(c1)OCCO2)c1cccc(C#N)n1 524580376 RSIUYUQUBAONTH-UHFFFAOYSA-N 281.315 2.361 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1ccc(C)cc1 225876047 YUUJVOXCLBKSIP-UHFFFAOYSA-N 285.347 2.324 30 40 CEEB N#Cc1nc(C23CC4CC(CC(C4)C2)C3)oc1NN 80345975 JIJZQCNXWCBLQV-UHFFFAOYSA-N 258.325 2.300 30 40 CEEB C=C(C)CN(CC)CCS(=O)(=O)c1ccccc1 48617308 VXXNVUXXPQGOMI-UHFFFAOYSA-N 267.394 2.358 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100702862 HPCDIHLTINGUQN-DDJRJETPSA-N 288.372 2.074 30 40 CEEB C=CCNC(=O)CN1CCCSc2ccccc21 32511366 CVFFQWIFPYLTOK-UHFFFAOYSA-N 262.378 2.291 30 40 CEEB N#Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 7307917 URKAMCRFYWUQND-UHFFFAOYSA-N 298.367 2.305 30 40 CEEB CC(/C=C\c1cccs1)=N\C(=S)NC(N)=S 104377734 YXIOUDLMRQPQGZ-HCRNJAACSA-N 269.420 2.340 30 40 CEEB CCOC(=O)/C(O)=C/C(=O)c1c(F)cccc1F 106380324 SVIGZQBFTRIYRG-POHAHGRESA-N 256.204 2.153 30 40 CEEB O=C(O)/C(O)=C\C(=O)c1ccc(Br)cc1 100134422 MSIWJEWWOVPDSE-WEVVVXLNSA-N 271.066 2.158 30 40 CEEB in-vitro C#CCN(Cc1ccco1)C(=O)CNc1ccc(C#N)cc1 58263990 WTGFGHAWAUFTKA-UHFFFAOYSA-N 293.326 2.225 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=C/C=C/c1ccco1 409406005 JGCZBDDOTBSODA-YCHKQWFSSA-N 282.299 2.086 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1 13121894 BLBILLUBCQOFPW-ZDUSSCGKSA-N 254.293 2.156 30 40 CEEB CC(C)c1cccc(N(C)CC(=O)NCCC#N)c1 49068838 HXDBAGRBJDFGIQ-UHFFFAOYSA-N 259.353 2.276 30 40 CEEB COc1ccc(/C=C2C(=N/N)\C3CCN\2CC3)cc1OC 39273890 PUPHJWFMGTXKHR-SIJMIEFHSA-N 287.363 2.085 30 40 CEEB Cc1cc(-c2nnc(S)n2/N=C/c2ccccc2C)[nH]n1 5626133 FASPBUJMAYGBBW-OVCLIPMQSA-N 298.375 2.456 30 40 CEEB C[C@H]1CCCN(C(=O)CSc2ncccc2C#N)C1 7051650 WJONEQQOZPWAJF-NSHDSACASA-N 275.377 2.304 30 40 CEEB C[C@H](NC(=O)CC1CCCCC1)C(=O)N(C)[C@H](C)CC#N 69812278 VCZUIGYEPCKEGQ-OLZOCXBDSA-N 293.411 2.222 30 40 CEEB Cc1cccc(OCC(=O)N[C@](C)(C#N)C2CC2)c1F 97053701 GEDDWRSZRLGMHZ-OAHLLOKOSA-N 276.311 2.321 30 40 CEEB CN(CCCSCC#N)C[C@H]1COc2ccccc2O1 76091767 FBBBDPZAPGSQRW-ZDUSSCGKSA-N 292.404 2.405 30 40 CEEB Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1 530668 CYCOMQXXBZQCAG-VGOFMYFVSA-N 287.304 2.470 30 40 CEEB C=C(C)CNC(=S)N/N=C/c1cccc(OCC)c1O 3253673 NXOQEKUFIJXYLX-CXUHLZMHSA-N 293.392 2.165 30 40 CEEB N#Cc1ccc(CSCCN2CCOCC2)cc1 58240658 MFCQPDSAMXJWMU-UHFFFAOYSA-N 262.378 2.124 30 40 CEEB COc1ccccc1NCC(=O)N[C@](C)(C#N)C(C)C 8211025 BRPVBWYPEVSAOQ-OAHLLOKOSA-N 275.352 2.162 30 40 CEEB CCN1CCC(=NNc2ccc([N+](=O)[O-])cc2)CC1 4964498 SQDRUZYOIRVFTQ-UHFFFAOYSA-N 262.313 2.478 30 40 CEEB C=C[C@H](C)NC(=O)N(C)C[C@H](C)c1nccs1 96010049 CKQKJFAQKSQZKU-UWVGGRQHSA-N 253.371 2.463 30 40 CEEB Cc1cc(CC(=O)N[C@H](C)c2cccc(C#N)c2)no1 72542941 LEHGONITFYYDQH-LLVKDONJSA-N 269.304 2.275 30 40 CEEB Cc1cc(C)n(C[C@@H]2CCCN2C[C@H](C#N)CCC#N)n1 71877003 AEYHBYZEENOHMB-HOTGVXAUSA-N 285.395 2.408 30 40 CEEB C[C@H]1CCC[C@H](C)N1C(=O)CO/N=C(\N)C1CCCC1 84691707 USXYXGXGEKHZSS-RYUDHWBXSA-N 281.400 2.255 30 40 CEEB C/N=C(/NCc1csc(C)n1)NC1CCCC1 72271944 SLWDBZNXGHAYCX-UHFFFAOYSA-N 252.387 2.059 30 40 CEEB COc1c([C@@H]2CCCN2c2ccc(C#N)cn2)c(C)nn1C 72276569 BSFWAJUQJWWRTO-ZDUSSCGKSA-N 297.362 2.345 30 40 CEEB C#C[C@@H](O)c1cc(Cl)c(C(=O)OC)c(Cl)c1 114761327 LKDGWBSPDODZCB-SECBINFHSA-N 259.088 2.447 30 40 CEEB C#CCOc1c(C=O)cc(Br)cc1OC 95470232 AEQMWIHCEASBJI-UHFFFAOYSA-N 269.094 2.282 30 40 CEEB CCNC(=O)CNc1cc(C#N)ccc1C(F)(F)F 97102991 LSKDOGKLXGHOJC-UHFFFAOYSA-N 271.242 2.125 30 40 CEEB C=CCNc1nn(-c2cc(C)cc(C)c2)nc1C(=O)O 256046622 HCPQQOSYWDDRSG-UHFFFAOYSA-N 272.308 2.180 30 40 CEEB O=C([C@@H](F)C(=O)C(F)(F)C(F)(F)F)C(F)(F)F 627281290 BRJAOILSFADWJV-SFOWXEAESA-N 276.054 2.223 30 40 CEEB C(#Cc1ccccc1)/C=N/n1nnnc1-c1ccccc1 5600991 BIJVGQAHWOAPLJ-GHRIWEEISA-N 273.299 2.226 30 40 CEEB C=CCCC(=O)N1CCC[C@H](Oc2ccnc(C)n2)C1 575604882 GXZTUIVYKRYFTR-ZDUSSCGKSA-N 275.352 2.121 30 40 CEEB COc1ccc(CCNc2ccc(C#N)nn2)cc1 301831750 IOICEMYGUCTSCS-UHFFFAOYSA-N 254.293 2.011 30 40 CEEB N#Cc1cc2c([nH]c1=O)CCc1c-2[nH]c2ccccc12 16956105 VEHRXBBOFZHSFK-UHFFFAOYSA-N 261.284 2.493 30 40 CEEB COc1ccc(C(=O)C[n+]2ccnc3ccccc32)cc1 1667193 BQBGYPRAVGPGNI-UHFFFAOYSA-N 279.319 2.414 30 40 CEEB COC(C/C(C)=N/NC(=S)NC1CCCCC1)OC 4918071 CIOXKKCNVCVRSV-XNTDXEJSSA-N 287.429 2.168 30 40 CEEB CN1C(=O)/C(=C/c2ccc(C#N)cc2)SC1=S 1445193 QUUXTWPTJIVSEC-POHAHGRESA-N 260.343 2.389 30 40 CEEB CC(=O)NC1=CC(=O)C=C/C1=N/c1ccc(N(C)C)cc1C 104321217 CNFZZBCIPUSDIS-MNDPQUGUSA-N 297.358 2.292 30 40 CEEB C=CCn1nnc(NC(=O)/C=C/c2ccc(Cl)cc2)n1 10010793 RLOTYQTZJBYREJ-VMPITWQZSA-N 289.726 2.164 30 40 CEEB C[C@H](NC(=O)c1ccco1)C(=O)OCc1cccc(C#N)c1 11351836 DNLXGWAJTCXZDC-NSHDSACASA-N 298.298 2.013 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(O)cc1 4384859 NWRVMYDZFXXILP-LCYFTJDESA-N 281.267 2.490 30 40 CEEB Cc1ccnc(NC(=O)COc2ccc(C#N)cc2)c1 9377133 YCLXDLLXKYKASD-UHFFFAOYSA-N 267.288 2.279 30 40 CEEB C=CCCCN(C)C(=O)N[C@H](C)Cn1nc(C)cc1C 96413294 MGJZUFJBXMRQOK-CYBMUJFWSA-N 278.400 2.496 30 40 CEEB C[C@H](C1CC1)N(C(=O)CN(C)c1ccc(C#N)cn1)C1CC1 71827025 WUWSLIBMGCNDOY-GFCCVEGCSA-N 298.390 2.179 30 40 CEEB C#CCCCNC(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1 194998499 KLQRDANDIRXWKV-UONOGXRCSA-N 260.312 2.394 30 40 CEEB N/C(=N\Cc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cn1 225233717 UHLRHSVXJZKINQ-UHFFFAOYSA-N 289.270 2.056 30 40 CEEB C=CCO[C@@H]1CO[C@]2(CCCN(CC3CCOCC3)C2)C1 96048229 NZOCQYFDIKMNNM-DLBZAZTESA-N 295.423 2.239 30 40 CEEB Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1F 65593604 CMNYQJHYXYNMJA-UHFFFAOYSA-N 296.367 2.449 30 40 CEEB C[C@H]1OC(=O)C2=C1N1CCc3ccccc3[C@@H]1C/C2=N\O 1280291 RYTBXZDOMJGGJL-LSHCYZHFSA-N 284.315 2.019 30 40 CEEB O=C1C=C2CN(C(=O)OCc3ccccc3)C[C@@H]2C1 1775937740 KVPOWDIYDUFSJT-ZDUSSCGKSA-N 257.289 2.154 30 40 CEEB CC(C)(C)C(=O)NC1CCN(c2ccnc(C#N)c2)CC1 2087121130 GTGDSNGGYIWLRT-UHFFFAOYSA-N 286.379 2.084 30 40 CEEB C#Cc1cccc(NCC(=O)NCc2cccs2)c1 12522803 WPQATWPKLQMMQU-UHFFFAOYSA-N 270.357 2.458 30 40 CEEB N#CCSCC(=O)N1CCC[C@H]1C1CCCC1 56034947 YKUJMACMYFHHEH-LBPRGKRZSA-N 252.383 2.424 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/C23C[C@@H]4C[C@H](C2)C43)cc1 102312575 JGFYSURCAWIHLC-VPUVFQBYSA-N 290.388 2.305 30 40 CEEB CN(c1ccccc1)S(=O)(=O)c1ccccc1C#N 12898041 XHQPUQWVFRRMNA-UHFFFAOYSA-N 272.329 2.383 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1 3474180 DUAYXGZBSDLWGF-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB C[C@@H]1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)C1 14111922 AEXKBBBYWGOGQU-CYBMUJFWSA-N 296.374 2.152 30 40 CEEB C=C(C)[C@@H]1CC[C@]2(C)OC(=O)N(CCOC=O)[C@]12C 4523880 ASZOSDMKUJSSGL-FPMFFAJLSA-N 267.325 2.115 30 40 CEEB CCOc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 71792838 ZBHKNPPSNRWEBB-UHFFFAOYSA-N 284.255 2.353 30 40 CEEB N#CCCCN1CCN(c2cc(F)ccc2F)CC1 84344392 AEPKVWWFRQNKIM-UHFFFAOYSA-N 265.307 2.391 30 40 CEEB N#CC1(c2ccc(C(=O)Nc3cnccn3)cc2)CC1 97379893 WMBJXWNOSHLRJV-UHFFFAOYSA-N 264.288 2.284 30 40 CEEB Cc1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1C(=O)O 408842493 AFNLGRPZOSKILJ-CNHKJKLMSA-N 296.286 2.427 30 40 CEEB C[C@@H]1OCC[C@@H]1C(=O)Nc1nc2c(cc1C#N)CCCC2 122128852 GWZZOEHXURBRCC-GWCFXTLKSA-N 285.347 2.196 30 40 CEEB COc1ccc(/C(O)=N/S(=O)(=O)CC(C)(C)C)cc1 79037083 ZOPZBCLKCRQMOQ-UHFFFAOYSA-N 285.365 2.376 30 40 CEEB Cc1cc(NC2CCCCC2)nc(N(C)CCO)c1C#N 71279749 VGPXMIKCEGIAPI-UHFFFAOYSA-N 288.395 2.435 30 40 CEEB C=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)OCC 95080510 HWSFRFALWWYHTN-JTQLQIEISA-N 259.321 2.139 30 40 CEEB CCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 203638144 PJJCMXVJQFGJTD-UHFFFAOYSA-N 265.162 2.187 30 40 CEEB CC(C)OC(=O)/C(=N/O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 2134791442 SQGDWLIZBJGTKF-SVXDTIFRSA-N 281.352 2.100 30 40 CEEB N#CCSc1nnc(N2CCCCC2)n1C1CC1 12946048 PQKQLRIAQQKSMD-UHFFFAOYSA-N 263.370 2.219 30 40 CEEB C#CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 21903303 LFYGXZQHGOYJLO-UHFFFAOYSA-N 251.713 2.247 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O 4165364 GIAHABIRNMVEKT-HGSJOUDDSA-N 278.311 2.260 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccn1)c1c(O)n[nH]c1N2 18195484 SOMXTQQOJXWTOZ-LBPRGKRZSA-N 282.303 2.075 30 40 CEEB C=CCN(CC=C)C(=O)[C@H](C)Oc1ccc2c(c1)OCO2 27974570 LMTQDAHCGPKBPM-LBPRGKRZSA-N 289.331 2.383 30 40 CEEB COc1cc(/C=C/C(=O)N(C)[C@H](C)CC#N)cc(OC)c1 71799977 OARRLRKNWRYKAX-BTDICHCPSA-N 288.347 2.478 30 40 CEEB C=CCNC(=O)c1ccc2c(c1)OCC(C)(C)CO2 225357971 KKJAHNGMGOTMPA-UHFFFAOYSA-N 261.321 2.400 30 40 CEEB CC(C)N1C[C@@H](NC(=O)c2cccc(CC#N)c2)[C@H](C)C1 247323501 MNZPXLOYWKZGPQ-CZUORRHYSA-N 285.391 2.211 30 40 CEEB N#Cc1ccc(SCCn2cc([N+](=O)[O-])cn2)cc1 80613765 DGWZDUWBWLTKQZ-UHFFFAOYSA-N 274.305 2.455 30 40 CEEB CC(C)(C)NC(=O)[C@@H]1CCN(Cc2cccc(C#N)c2)C1 1889085215 FQZPQXAZEZXCSX-OAHLLOKOSA-N 285.391 2.295 30 40 CEEB Cc1nnc(Oc2cccc(C(=O)N(C)C)c2)c(C#N)c1C 42104303 IUAIAMJXGFXUJU-UHFFFAOYSA-N 296.330 2.459 30 40 CEEB C=CCN(CC=C)C(=O)C1CCN(C(=O)CCC)CC1 55120339 DEDMATVXVXEWJK-UHFFFAOYSA-N 278.396 2.226 30 40 CEEB CS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104189976 UEVZLRBJDKYWDS-UHFFFAOYSA-N 298.126 2.457 30 40 CEEB CC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2 2136165 YXKGEVXNHFFZET-UHFFFAOYSA-N 279.390 2.331 30 40 CEEB CCC/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519873 KSVRMXVATFTMLF-UHFFFAOYSA-N 285.350 2.137 30 40 CEEB CCC1CCC(=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)CC1 4616217 XWHHCWIAASAVHJ-HTLJXXAVSA-N 297.380 2.005 30 40 CEEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1nnc2n1CCC2 95465986 WQYRHXGCCZODCM-VIFPVBQESA-N 298.306 2.177 30 40 CEEB O=C(C#Cc1ccc2c(c1)OCO2)N1C[C@@H]2CC=CC[C@H]2C1 95416989 MJOAJHCSWLWVAY-GJZGRUSLSA-N 295.338 2.191 30 40 CEEB Cc1ccc2n[nH]c(C)c2c1B1OC(C)(C)C(C)(C)O1 585670021 YPKVTFDDZCJLDR-UHFFFAOYSA-N 272.157 2.479 30 40 CEEB CN1CCN(c2ncccc2C#N)[C@@H](c2ccccc2)C1 19474697 DHUHYBBSQWQGSN-MRXNPFEDSA-N 278.359 2.446 30 40 CEEB in-vitro Cc1cc(C)c(C#N)c(SCC(=O)NC(C)C)n1 12620550 YVZZBTPOVLVDJP-UHFFFAOYSA-N 263.366 2.187 30 40 CEEB N#Cc1ncn(-c2ncnc3sc4c(c23)CCCCC4)n1 22020407 GROQYRQPXTVOIM-UHFFFAOYSA-N 296.359 2.413 30 40 CEEB COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1 100542728 WXYTUIGXKWRZEZ-CXUHLZMHSA-N 270.292 2.280 30 40 CEEB Cc1nn(C)cc1/C=C\C(=O)c1ccc2c(c1)OCO2 20606507 ZTCUUORPOAKQCY-HYXAFXHYSA-N 270.288 2.353 30 40 CEEB O=C(C[n+]1ccc2ccccc2c1)c1ccc(O)c(O)c1 1685918 XGDIQJJIBITSKH-UHFFFAOYSA-O 280.303 2.421 30 40 CEEB CN(C)CCSC1=CC(=O)c2ccccc2C1=O 1761010 ZVZQJKLQRFVBRY-UHFFFAOYSA-N 261.346 2.244 30 40 CEEB O=c1[nH]c2ncccc2c(O)c1/C=N/Nc1ccccc1 6554174 BZEGNBCBHVARPK-RQZCQDPDSA-N 280.287 2.075 30 40 CEEB C[C@@H]1COCCN1Cn1ccc(-c2ccc(C#N)cc2)n1 71840976 ZGEKKEHESLCMOK-CYBMUJFWSA-N 282.347 2.100 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)C)C2 100735718 VYQNSMBYUGCTBM-ZOWXZIJZSA-N 254.394 2.451 30 40 CEEB CCC(CC)NC(=O)[C@H]1CN(CC#N)c2ccccc2O1 58228927 NHQUTPRMXNHZGS-OAHLLOKOSA-N 287.363 2.082 30 40 CEEB CN(Cc1cccc(C#N)c1)c1cncc(-n2cccn2)n1 48326231 SQWKEATZTJZDIN-UHFFFAOYSA-N 290.330 2.170 30 40 CEEB C=CCOc1cccc(/C=C2\C(=O)NC(C)=C2C(=O)OC)c1 4152035 LMWLOEIYCLOVML-UVTDQMKNSA-N 299.326 2.212 30 40 CEEB CN(C)C(=O)c1cn(CCC#N)nc1-c1cccs1 4516875 YBMPXSOVRORVSR-UHFFFAOYSA-N 274.349 2.227 30 40 CEEB C#CCOc1ccccc1OC(=O)c1ccc(C#N)[nH]1 96483773 RUNRYPZBABEUFX-UHFFFAOYSA-N 266.256 2.118 30 40 CEEB COc1cccc(/C=N/N2C(=O)c3ccccc3C2=O)c1O 95611 HEFYGBNFIVEBCX-RQZCQDPDSA-N 296.282 2.031 30 40 CEEB CC(=O)[C@@H]1[C@H](c2ccccc2)[C@@]2(C)OC(=O)[C@@H](C#N)[C@]12C 5712658 CLGNSQRSVORXGC-BDLOOMQFSA-N 283.327 2.451 30 40 CEEB C=C[C@@H]1CCCCN1C(=O)CC(C)(C)CC(=O)O 630302200 VGPZJCMVYOFMDY-LLVKDONJSA-N 253.342 2.445 30 40 CEEB CCCCN/C(C)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 100177402 GBWYMHAXSNCRKL-XSNHNAGMSA-N 295.379 2.007 30 40 CEEB O=C1ON=C(c2ccccc2)[C@@H]1C(=O)c1ccccc1 100921750 SVVFJNDRCLYVHB-CYBMUJFWSA-N 265.268 2.447 30 40 CEEB N#CCSc1nnc(NC(=O)c2ccccc2)s1 2150991 RXZREUGAEGCYCF-UHFFFAOYSA-N 276.346 2.406 30 40 CEEB CC[C@H](C)/N=C(/N)NCC1(c2ccccc2OC)CC1 71185794 DIFLVOPVXQWCHO-LBPRGKRZSA-N 275.396 2.430 30 40 CEEB C=CCOc1ccc(CN(C)C(=O)[C@@H]2CCCO2)cc1 7980373 PFAAOTVXUAOODN-HNNXBMFYSA-N 275.348 2.389 30 40 CEEB CC/N=C1/S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CC 408930075 RTXQPSCRIDEAKZ-JCSVKFCRSA-N 295.320 2.500 30 40 CEEB Cc1cc(C#N)nc(N2CCCC[C@H]2c2cnn(C)c2)n1 408459472 YACVRHDONAXMDV-AWEZNQCLSA-N 282.351 2.122 30 40 CEEB C/C1=C/C=C/C(=O)C#CC#C/C(C)=C\C=C\C(=O)C#CC#C1 68601980 IKUTZDINWPZKTN-AODYLSGFSA-N 284.314 2.157 30 40 CEEB CS(=O)(=O)c1cc(Cl)c(CC=O)c(Cl)c1 199552418 GRVGPJUWHZUQIX-UHFFFAOYSA-N 267.133 2.138 30 40 CEEB COc1ccc(CCNC2=CC(=O)CCC2)cc1OC 5478786 ZRGUEBOECAIQTL-UHFFFAOYSA-N 275.348 2.473 30 40 CEEB O=C1Nc2ncccc2C(=O)/C1=C/c1cccc(O)c1 5749963 TZVVVAVLVGHPOM-WQLSENKSSA-N 266.256 2.006 30 40 CEEB N#C[C@H](C(N)=O)c1nc2cc(Cl)ccc2s1 161413943 UHECOAPPYMYJSM-ZCFIWIBFSA-N 251.698 2.042 30 40 CEEB CCCCCC/C=C/[C@H](O)[C@H](O)C#CC#C[C@@H](O)CC 604377488 IIHWCRGLLODDFQ-ADNDVMJWSA-N 278.392 2.013 30 40 CEEB biogenic,in-vitro N#Cc1cc2ccccc2nc1N1CCC(N)CC1 71386001 QURMUYNRWNPOTJ-UHFFFAOYSA-N 252.321 2.034 30 40 CEEB CN(C)CCC(C#N)(CCN(C)C)c1ccccc1 1675355 LIESQWIGGCWDMF-UHFFFAOYSA-N 259.397 2.351 30 40 CEEB C=CCn1c(S[C@@H](C)C(N)=O)nc2ccccc21 4485655 QBPJHZITOJQMBK-VIFPVBQESA-N 261.350 2.188 30 40 CEEB NC(=S)N/N=C/c1nccc2c(C(F)(F)F)cccc12 6513542 LVZDIKXEFVVOAF-NGYBGAFCSA-N 298.293 2.421 30 40 CEEB COc1ccc(OCCN(C)C[C@@H](C#N)CCC#N)cc1 24588198 SFJZNMBUPQOQCO-CQSZACIVSA-N 287.363 2.449 30 40 CEEB CN(C)[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1 97144797 IGGZEKFXVCIVMG-AWEZNQCLSA-N 274.324 2.219 30 40 CEEB Cc1cc(NC(=O)COC2CCCCC2)n(CCC#N)n1 58392128 FMWUOSRUDWFBGX-UHFFFAOYSA-N 290.367 2.393 30 40 CEEB C[C@H](C#N)Sc1nnc(C2CCCCC2)n1N 3442845 UNXGJXVANSDDIS-MRVPVSSYSA-N 251.359 2.044 30 40 CEEB COc1ccc([C@@H](C#N)NC(=O)c2ccoc2)c(OC)c1 95351015 NLUUVOAQUMKORD-CYBMUJFWSA-N 286.287 2.291 30 40 CEEB N#CCCS(=O)(=O)c1ccc(C(F)(F)F)cc1 228852787 LGZRGXYKTHTMTQ-UHFFFAOYSA-N 263.240 2.393 30 40 CEEB Cc1cc(C)n(C(=O)c2cn(-c3ccc(C#N)cc3)cn2)n1 98095644 RXRNYUNGXPRBNA-UHFFFAOYSA-N 291.314 2.246 30 40 CEEB 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2.411 30 40 CEEB N#Cc1cccc(S(=O)(=O)N2CCCCCC2)c1 16088918 XGZONYZJQKNFLQ-UHFFFAOYSA-N 264.350 2.123 30 40 CEEB N#CCSc1nnc(-c2ccncc2)n1C1CC1 19822270 GXXRRJHLOMAHTK-UHFFFAOYSA-N 257.322 2.291 30 40 CEEB C#C[C@@H](C)OC(=O)C1CCN(C(=O)c2ccccc2)CC1 96442441 AKNXVTCSCYUKCN-CYBMUJFWSA-N 285.343 2.104 30 40 CEEB CS(=O)(=O)OCCc1ccccc1C(F)(F)F 138674754 UGDQVHGVCKJDSU-UHFFFAOYSA-N 268.256 2.224 30 40 CEEB COc1ccc(OCCn2c(C#N)cc(N)c2C)cc1 225862319 ABMDFNVOFLCCNS-UHFFFAOYSA-N 271.320 2.338 30 40 CEEB CC(C)C[C@H](C#N)NC(=O)COC1CCCCC1 69563386 LPSZAAVGWFJMFI-GFCCVEGCSA-N 252.358 2.390 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1COc2ccccc2O1 4330609 HYXOTGQTLCYWFF-LBPRGKRZSA-N 286.312 2.398 30 40 CEEB CN(CCC#N)CC(=O)Nc1ccc(Cl)cc1 5913371 SGPXQUIXRGXOGH-UHFFFAOYSA-N 251.717 2.124 30 40 CEEB Cc1ccc(-n2nc(C)c(/C=N/c3nc[nH]n3)c2O)cc1 6503658 DTAFDQGXWVLWCV-VIZOYTHASA-N 282.307 2.063 30 40 CEEB CN1CCC[C@@H](COc2ncc(C#N)cc2Cl)C1 585652507 OJAILRCRLXANAE-SNVBAGLBSA-N 265.744 2.327 30 40 CEEB C=C(C)CSc1nnnn1-c1cccc(NC(C)=O)c1 32772329 BUPGQROAMKPBEO-UHFFFAOYSA-N 289.364 2.289 30 40 CEEB Cc1cc(C)cc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c1 103259631 IFLHLUCHWBHMHL-CQSZACIVSA-N 270.332 2.248 30 40 CEEB Cc1cc(CN(C)CCOc2ccc(C#N)cc2)no1 42132070 OGALVKFZNZQSQS-UHFFFAOYSA-N 271.320 2.366 30 40 CEEB CC(C)C/C(N)=N/OCC(=O)NCc1cccc(Cl)c1 48287668 WNHHCSLRQVOLOY-UHFFFAOYSA-N 297.786 2.291 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(F)cc1 36394981 YCFRPRHIDDFWAW-CQSZACIVSA-N 263.316 2.292 30 40 CEEB C=CCNC(=O)c1cc2cc(Cl)ccc2oc1=O 8804398 CNKOYQZSRSKLAZ-UHFFFAOYSA-N 263.680 2.362 30 40 CEEB CCn1ncc(Cl)c1/C=C/C(=O)c1cnn(C)c1 6490069 ZYQUFWXMKGGBRM-SNAWJCMRSA-N 264.716 2.186 30 40 CEEB COc1cccc(/C=C/c2n[nH]c(=O)c(C#N)c2C)c1 7324766 NPOAUALWOHHTOL-VOTSOKGWSA-N 267.288 2.129 30 40 CEEB Cc1nnc(N2CCCN(C(C)(C)C)CC2)c(C#N)c1C 71842689 PIOZSZGESSXGJR-UHFFFAOYSA-N 287.411 2.276 30 40 CEEB Cc1cccc(CC(=O)N(CCC#N)C2CCOCC2)c1 71889103 QAXFWAAMELDZON-UHFFFAOYSA-N 286.375 2.459 30 40 CEEB C=C[C@@H](C)NC(=O)N1CCN([C@@H](C)c2ccccn2)CC1 95943327 YDSCVCZRIHNUGG-KGLIPLIRSA-N 288.395 2.044 30 40 CEEB C#CCNC(=O)NCc1ccc2cc(OC)ccc2c1 9977445 YTURXQLWNBZUBO-UHFFFAOYSA-N 268.316 2.281 30 40 CEEB N#Cc1cccc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)c1 89774470 LQRXPRMPBKPODN-CQSZACIVSA-N 280.331 2.301 30 40 CEEB N/N=C1/c2ccccc2C2=NN=C(Cc3ccccc3)[C@H]21 31613965 WMJKUXZABUUDNY-ZMEGLIOTSA-N 274.327 2.381 30 40 CEEB N#Cc1ccc(C(=O)NC[C@@H](O)c2cccs2)cc1 75155961 XCIUVMHRMYAAGK-GFCCVEGCSA-N 272.329 2.083 30 40 CEEB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[N+](C)(C)CCO 33374174 NFKLPTMMLYYXEQ-ZNMIVQPWSA-N 286.436 2.059 30 40 CEEB CN(C)C(=NC[C@@H]1C[C@]12CCc1ccccc12)N(C)C 87001524 JEYRKNARBSVGTB-WMLDXEAASA-N 271.408 2.370 30 40 CEEB C=C(Cl)CN(C[C@@H]1CCCO1)C[C@H]1CCCO1 47775855 BJKDEEVCMIQFEJ-BETUJISGSA-N 259.777 2.399 30 40 CEEB CCOc1ccc(C(=O)[C@H](C#N)c2ccccn2)cn1 93244559 WUECYWJOKJXGGL-GFCCVEGCSA-N 267.288 2.365 30 40 CEEB C=C(C)[C@H]1CC=C(COC(=O)[C@@H]2COCCO2)CC1 96446453 UUACGIIKZUXKMX-KBPBESRZSA-N 266.337 2.248 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O 15012742 LOQQVTFMXFTNHZ-RAXLEYEMSA-N 286.356 2.422 30 40 CEEB Cc1ccccc1[C@@]12O[C@]1(OC=O)c1ccccc1C2=O 501382 XBMODHMEKCNCLS-DLBZAZTESA-N 280.279 2.443 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc(C(=O)OC)cc1 10454320 OAJLCAAPJSDEGS-UHFFFAOYSA-N 259.305 2.287 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 100072620 GIAHABIRNMVEKT-LWWSYDQCSA-N 278.311 2.260 30 40 CEEB CC(C)CNC(=O)CO/N=C/c1ccccc1Cl 2648803 FBXHSJLSCADPNO-LZYBPNLTSA-N 268.744 2.463 30 40 CEEB CCCNC(=O)c1c(/N=C/c2ccc(F)cc2)cnn1C 2797880 DIOYOFBYMLVAPQ-GIJQJNRQSA-N 288.326 2.450 30 40 CEEB CSc1ncc(C#N)c2nc(-c3ccccc3)nn12 1582168 NYALJPYNSOWPKF-UHFFFAOYSA-N 267.317 2.385 30 40 CEEB O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2C(F)F)c1 2791028 AIFWFALSKIIPGY-WLRTZDKTSA-N 299.262 2.295 30 40 CEEB CCc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1 103502646 HVLLVWFDUIAAML-CQSZACIVSA-N 270.332 2.194 30 40 CEEB Cc1noc(C)c1CC(=O)Nc1cccc(C#N)c1 12696864 BLVDOMYBTGXVSG-UHFFFAOYSA-N 255.277 2.344 30 40 CEEB O=C1Nc2ccccc2/C1=N/c1ccc2c(c1)OCO2 6258053 DBJUGMPRJVREQU-UHFFFAOYSA-N 266.256 2.488 30 40 CEEB C[C@H](OC(=O)C1CCC1)C(=O)Nc1ccc(C#N)cc1 6639446 SSCGAFZZHGCGQI-JTQLQIEISA-N 272.304 2.229 30 40 CEEB CN(C)C(=O)CCNc1ccc(C#N)cc1C(F)(F)F 91453208 GVMVHUCXLZGMOU-UHFFFAOYSA-N 285.269 2.467 30 40 CEEB Cc1cc(C(=O)NCC#N)cc(C)c1OC(F)F 69898808 OLXWCMAZERLKED-UHFFFAOYSA-N 254.236 2.158 30 40 CEEB C/N=C(/NCCCCC(C)C)NC1CCOCC1 97014065 CKNQHCMGEURMJS-UHFFFAOYSA-N 255.406 2.157 30 40 CEEB CC(C)[C@@H](C#N)NC(=O)/C=C/c1ccc2c(c1)OCO2 95394618 CQIRHJPFDGLBQC-FVOPLDGLSA-N 272.304 2.093 30 40 CEEB N#Cc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1 95467275 SBXCXNNAWQIWRK-UHFFFAOYSA-N 296.334 2.019 30 40 CEEB COc1cc(C#N)ccc1OCc1ccc(C(N)=O)cc1 9951300 BRMOZMDXEMZARI-UHFFFAOYSA-N 282.299 2.245 30 40 CEEB C=CCOc1ccc(/C=C2/NC(=O)N(CC)C2=O)cc1 409244885 KAMSORAYDGLGMK-JLHYYAGUSA-N 272.304 2.164 30 40 CEEB Cc1ccc(-n2ncc3c(C)nn(CC#N)c(=O)c32)cc1C 13971174 AMZUQUMWTBVLKR-UHFFFAOYSA-N 293.330 2.031 30 40 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2.362 30 40 CEEB C[C@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1 14244740 YZPQMEZXPLKMLP-LBPRGKRZSA-N 278.377 2.120 30 40 CEEB C=CCOC[C@@H]1c2c(ncn2C(C)C)CCN1C(C)=O 96260300 RVFGVSDHCUKTSI-CQSZACIVSA-N 277.368 2.112 30 40 CEEB COC(=O)[C@H](CCC#N)c1ccc(OC)c(OC)c1 96517581 FBYNJKINCRLRGO-LLVKDONJSA-N 263.293 2.264 30 40 CEEB C=C(Cl)CN1CCC[C@H]1C(=O)NCc1ccco1 71904914 CFGZBUNBXPUUTC-LBPRGKRZSA-N 268.744 2.113 30 40 CEEB COC(=O)Cn1cc(C#N)c2cc(Br)ccc21 555398 TUPUDMHACPPTCQ-UHFFFAOYSA-N 293.120 2.448 30 40 CEEB C=CCN(CC=C)S(=O)(=O)c1ccc(OC)cc1 29430 DTJQHQRLXMBMIY-UHFFFAOYSA-N 267.350 2.058 30 40 CEEB CC(C)c1nnc(/N=C(\O)CN2CCCC2)s1 25779005 IBMPWLACKQCEAW-UHFFFAOYSA-N 254.359 2.345 30 40 CEEB O/N=C1\C[C@H]2[C@@H]3C/C(=N\O)[C@H]4[C@H]5C=C[C@H]6C5C([C@H]2[C@H]16)[C@H]34 104291379 OVLMSHCCXMWFEX-WVEALWRHSA-N 270.332 2.227 30 40 CEEB N#Cc1ccc(NCc2ccnc(-n3cccn3)c2)nc1 36394616 QCGZLIPWZDRIMA-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccc(OC)cc2)N(C)C1=S 3419067 IWDUZFFUVWDZNU-JLHYYAGUSA-N 288.372 2.281 30 40 CEEB O=S(=O)(/N=C(\O)C1CCC1)c1cccc2nsnc12 48519855 HYJWHKOINBMQAV-UHFFFAOYSA-N 297.361 2.137 30 40 CEEB N#Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1N 4299827 CHSSXZWQMONVKB-UHFFFAOYSA-N 297.196 2.253 30 40 CEEB in-vitro C=CCn1cnnc1SCC(=O)NC1CCCCCC1 6589942 QHSNFMHMJUPENW-UHFFFAOYSA-N 294.424 2.395 30 40 CEEB C=CCOc1ccc(C(=O)Nc2nonc2CC)cc1 16753442 POYMHCRSWDTJSO-UHFFFAOYSA-N 273.292 2.449 30 40 CEEB Cc1cnn(C[C@@H]2CCCN2c2ccc(C#N)cn2)c1 69950739 SNQGFPRZRKFBAQ-AWEZNQCLSA-N 267.336 2.127 30 40 CEEB N#C[C@H]1CN(c2cccc(C(F)(F)F)c2)CC1=O 72206689 BSSNVYFHSXOHNX-QMMMGPOBSA-N 254.211 2.234 30 40 CEEB CC(=O)N[C@@H](C)c1nc2ccccc2n1CCC#N 32718811 JCRXGBYBYYIOKF-JTQLQIEISA-N 256.309 2.147 30 40 CEEB N#CC1(C(=O)NC[C@@]2(O)CCCc3ccccc32)CCCC1 96427012 UHLJQSDKNWXHCY-SFHVURJKSA-N 298.386 2.411 30 40 CEEB C[C@@H](CC(=O)c1cccs1)NC(=O)c1ccc(C#N)cn1 96487252 SBLVNJJBHQFBQK-JTQLQIEISA-N 299.355 2.406 30 40 CEEB C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1ccc(F)cc1O 281341915 JXAKGAPPIRMMKB-IINYFYTJSA-N 279.311 2.242 30 40 CEEB Cc1cnn(CCNCc2cn3ccccc3c2C#N)c1 72267511 NNJRWCRNBOGCPH-UHFFFAOYSA-N 279.347 2.106 30 40 CEEB CC[C@H]1S/C(=N\c2ccc(OC)cc2)NC1=O 6870749 BOOFQDRTYQCRJK-SNVBAGLBSA-N 250.323 2.324 30 40 CEEB C=CCNC(=O)/C=C/c1ccc(OC)c(OCC)c1 8316705 SGQLJNLUPFMDPK-VQHVLOKHSA-N 261.321 2.409 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)N(C)C1CCCCC1 40497221 LZCRVHIPIXNTOW-UHFFFAOYSA-N 274.430 2.394 30 40 CEEB N#Cc1ccccc1COC(=O)c1ccc(CO)cc1 3519744 RMNQGSNTYXKLAM-UHFFFAOYSA-N 267.284 2.408 30 40 CEEB CC(C)[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4860347 SAXXWQJHVLCOKN-KOZAUXTDSA-N 298.346 2.479 30 40 CEEB Cn1cc(/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cn1 58232565 WKZNCNPCIODCEC-AATRIKPKSA-N 297.314 2.273 30 40 CEEB Cc1c([C@@H](C)NC(=O)NCc2cccc(C#N)c2)cnn1C 44954394 WZLIQSISQVDDRI-LLVKDONJSA-N 297.362 2.161 30 40 CEEB N#CCCn1cc(C=O)c(-c2ccc3c(c2)OCO3)n1 4200391 LVKLZJZDLLYWEG-UHFFFAOYSA-N 269.260 2.005 30 40 CEEB COC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)C(C)=O 13858376 NUCVJPBDMFZAPC-YVLHZVERSA-N 288.225 2.235 30 40 CEEB C=CCN1C(=O)N/C(=C/C=C/c2ccc(OC)cc2)C1=O 409144848 GXDCQAFPNAZOOL-GQLYJEGOSA-N 284.315 2.330 30 40 CEEB C#CCOc1ccc(NC(=O)N[C@H](CO)CC(C)C)cc1 96409721 MZRKJYYMAUULBK-AWEZNQCLSA-N 290.363 2.227 30 40 CEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCCSCC1 71853578 RTJCSWZYQLCNKF-GFCCVEGCSA-N 290.388 2.291 30 40 CEEB CCN(CC)CC#C[C@H](C)OC(=O)c1ccoc1C 84771186 DLEQPKSTYRICDI-LBPRGKRZSA-N 263.337 2.479 30 40 CEEB COc1ccccc1C(=O)NC1(C#N)CCSCC1 95441885 XBOQXNMRPKMOLW-UHFFFAOYSA-N 276.361 2.214 30 40 CEEB Cn1nccc1/C=C1/CCC/C(=C\c2ccnn2C)C1=O 98054547 AWSHHJOEAWWDPS-PJABCKPXSA-N 282.347 2.374 30 40 CEEB CCOC(=O)c1cc(NC(=O)C2(C#N)CCCC2)c[nH]1 75258903 NSTHKAFMNPKHRB-UHFFFAOYSA-N 275.308 2.214 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1 225868317 DAEYIHSMXPCZSC-CHWSQXEVSA-N 290.411 2.461 30 40 CEEB Cc1noc([C@@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122187 RVWNNFBSMDOZSN-CQSZACIVSA-N 296.330 2.270 30 40 CEEB COc1ccccc1CC(C)(C)CNC(=O)CC#N 225398467 OTUDBBDAJBNFPW-UHFFFAOYSA-N 260.337 2.294 30 40 CEEB COC(=O)[C@@H](CCC#N)c1ccc(OC)c(OC)c1 96517582 FBYNJKINCRLRGO-NSHDSACASA-N 263.293 2.264 30 40 CEEB CC(=O)N1CCN(Cc2ccc(F)cc2C#N)C(C)(C)C1 95986103 PQDXVNBLQZMVNX-UHFFFAOYSA-N 289.354 2.140 30 40 CEEB CC(C)n1nnc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 256051207 IDVCPBDMKOYWNJ-UHFFFAOYSA-N 287.172 2.311 30 40 CEEB CC(=O)COCC(F)(F)C(F)(F)C(F)(F)F 1083807905 AGOHPNIJZHVZHB-UHFFFAOYSA-N 256.117 2.425 30 40 CEEB N#Cc1ccccc1CN1C(=O)[C@H]2CC=CC[C@H]2C1=O 101506845 PRIJRDLGRZBFAH-OKILXGFUSA-N 266.300 2.009 30 40 CEEB C=CC[C@@H]1C[C@H]1OC(=O)N[C@H](C(=O)O)C(C)(C)C 1772715150 KVFIQMJEJACPPC-OPRDCNLKSA-N 255.314 2.177 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C/N1CCCCC1 2708341 JMYNUNAGJRIPQE-BENRWUELSA-N 257.289 2.158 30 40 CEEB COc1ccc(CCNC(=O)C2(C#N)CCCC2)cc1 20962383 GHYFYVBFGLPLMD-UHFFFAOYSA-N 272.348 2.438 30 40 CEEB C(#CCSc1ncccn1)CSc1ncccn1 6244373 JNROFEXNZOCVNM-UHFFFAOYSA-N 274.374 2.154 30 40 CEEB C=CCN(CC=C)C[C@H](O)COCc1ccccc1F 44866808 GUWBPAPRUVFNBW-HNNXBMFYSA-N 279.355 2.377 30 40 CEEB CN(CC(=O)NCCC#N)Cc1ccc(C(C)(C)C)cc1 48260617 RZUKZYQCYMYHOD-UHFFFAOYSA-N 287.407 2.446 30 40 CEEB C=C(C)CSc1nnnn1Cc1cccs1 48397913 DIFSIHRDFHNZMO-UHFFFAOYSA-N 252.368 2.451 30 40 CEEB CO/C(O)=N/c1nnc(COc2ccccc2)s1 17207876 QYWMHMRJXNSHGZ-UHFFFAOYSA-N 265.294 2.309 30 40 CEEB N#CC1(NC(=O)c2ccc(-c3nc(C4CC4)n[nH]3)cc2)CC1 96454351 JMWWLVQMBGLIKA-UHFFFAOYSA-N 293.330 2.135 30 40 CEEB O=C(NCC#CCN1CCCCC1)c1c(F)cccc1F 75164755 RFDAMCDFCISGSH-UHFFFAOYSA-N 292.329 2.184 30 40 CEEB N#C[C@@H](C(=O)CC[C@H]1CCCO1)c1ccc(F)cn1 80418248 RZLIAMHOBMMNPT-VXGBXAGGSA-N 262.284 2.356 30 40 CEEB C=CCNC(=O)c1cc(C(C)C)nc(N2CCCC2)n1 96101278 STWCFUFUSCOOSD-UHFFFAOYSA-N 274.368 2.116 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccccc1)C2 253376695 URIQCWRPGITVQK-NWANDNLSSA-N 293.388 2.041 30 40 CEEB C=CCN1CC[C@H](O)[C@@H](Oc2ccccc2F)CC1 257213137 CGHVAIHIFURKGI-ZFWWWQNUSA-N 265.328 2.216 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccccc1 13549440 HASCZOCJFIQCNO-JPCKAEDPSA-N 280.327 2.218 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cccs1 16677477 BFTJIJKYVJDYKV-FTMLSHGYSA-N 286.356 2.279 30 40 CEEB C[C@@H]1Cc2cc(-c3ccc(C#N)c(=O)[nH]3)ccc2O1 31815126 SKMOJNSDGOPUCE-SECBINFHSA-N 252.273 2.237 30 40 CEEB CC(C)C[C@@H](CO)Nc1snc(Cl)c1C#N 78661022 WNZSWXFKJZHHAG-ZETCQYMHSA-N 259.762 2.487 30 40 CEEB CCOC(=O)c1c2c([nH]c(=S)c1C#N)CCN(CC)C2 4795179 YXKRHWXRQWOGIK-UHFFFAOYSA-N 291.376 2.171 30 40 CEEB Cc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1C 103502685 YTKSTVBNSKENNN-AWEZNQCLSA-N 270.332 2.248 30 40 CEEB COc1cccc(-c2nc(SC)nc(O)c2C#N)c1 35548560 HOEDJQPTQOXLOB-UHFFFAOYSA-N 273.317 2.451 30 40 CEEB Cc1nc2n(n1)[C@H](c1ccncc1)C1=C(C[C@H](C)CC1=O)N2 22608073 WISSPHJRDQQSNR-BJOHPYRUSA-N 295.346 2.250 30 40 CEEB CO[C@@]12C=C[C@H](CC1)C1=C2C(=O)c2nc(C)c(C)nc2C1=O 103851961 UEPPVFKPRCUJCW-QGHHPUGFSA-N 296.326 2.134 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1cccc(O)c1 101264226 DWRLWDYSDQOOIY-UKTHLTGXSA-N 281.267 2.490 30 40 CEEB Cc1ccc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc1 6785750 QOXZASHBHCHBHY-OVCLIPMQSA-N 298.375 2.456 30 40 CEEB C[C@H](NCc1cccc(C#N)c1)[C@H](C)n1cccn1 69372100 KZZSZILPBQBAAQ-STQMWFEESA-N 254.337 2.494 30 40 CEEB C=C(Cl)CSc1nnnn1CC(F)(F)F 69538334 RCEWAHOJHZSRNA-UHFFFAOYSA-N 258.656 2.080 30 40 CEEB CC(=O)N1CCC(=NOC(=O)c2ccc(C)cc2)CC1 408606502 IEUDXANNMIZVFC-UHFFFAOYSA-N 274.320 2.150 30 40 CEEB Cc1cc(C(N)=O)c(NC(=O)C#Cc2ccccc2)s1 95430396 YQGJJYHCMSMGBZ-UHFFFAOYSA-N 284.340 2.146 30 40 CEEB CCO[C@H](C)C(=O)NCc1ccc(C#N)c(Cl)c1 225760976 IQRQNODWMHJXRY-SECBINFHSA-N 266.728 2.253 30 40 CEEB C#CCCOC(=O)c1cccc(-c2noc(C)n2)c1 96441852 GCGPDJMBQVQMNZ-UHFFFAOYSA-N 256.261 2.225 30 40 CEEB NS(=O)(=O)c1ccc(N=Cc2ccc(F)cc2)cc1 253618202 BKZPDMSMFWCHPI-UHFFFAOYSA-N 278.308 2.224 30 40 CEEB CO[C@H](NC1=CC(=O)c2ccccc2C1=O)c1ccccn1 255189468 QABKYAIOYVOKDK-KRWDZBQOSA-N 294.310 2.279 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCN3CCCC[C@@H]3C2)n1 83420579 LPGIEJXWENLGGK-CQSZACIVSA-N 270.380 2.245 30 40 CEEB CC(=O)OCC#CCSc1nc2ccccc2n1C 13136623 GLZKLUVUZDSCHS-UHFFFAOYSA-N 274.345 2.232 30 40 CEEB CC1(C)OB(c2ccc(Cl)nc2F)OC1(C)C 206111406 QBPJPAJUGYNXGI-UHFFFAOYSA-N 257.501 2.173 30 40 CEEB COc1ccc(Cl)cc1/C=C/C=N\C(C)(CO)CO 104099658 QWIQZVGVTYWTKX-DORXXBADSA-N 283.755 2.176 30 40 CEEB N#Cc1cccc(S(=O)(=O)Oc2ccccc2)c1 9256529 ZAEMTAGFJTZSSS-UHFFFAOYSA-N 259.286 2.326 30 40 CEEB CN(C)c1ccnc(C(=O)N[C@H](C#N)c2ccccc2F)c1 97104163 XNEIHCBRVCBRJO-OAHLLOKOSA-N 298.321 2.281 30 40 CEEB CC1(C)OC12[C@@H]1c3ccccc3[C@H]2[C@H]2C(=O)C=CC(=O)[C@@H]12 104292027 ZNMNGSVIQJHELN-HZVVKTJVSA-N 280.323 2.369 30 40 CEEB CC(C)C[C@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 3487538 IHZXTWSEAVJIFF-CYBMUJFWSA-N 271.320 2.025 30 40 CEEB CC(C)CN1CCN(CCOc2ccc(C#N)cc2)CC1 48695278 REKUTDOFJYSNKJ-UHFFFAOYSA-N 287.407 2.211 30 40 CEEB C[C@@H](Oc1ccccc1C#N)C(=O)NCc1ccco1 5216091 KIZLTBFGSXPALE-LLVKDONJSA-N 270.288 2.235 30 40 CEEB N#Cc1ccc(NCc2nncn2-c2ccccc2)cn1 91430059 AAGBTQJZEKUKPC-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB CC[C@@](C)(C#N)NC(=O)COc1ccccc1F 69417698 PCJRBXGPTIRUJM-ZDUSSCGKSA-N 250.273 2.013 30 40 CEEB N#Cc1ccc(N2CC[C@@H](CNc3ccccn3)C2)nc1 97200879 JLGMBUVTDLBIDJ-AWEZNQCLSA-N 279.347 2.287 30 40 CEEB CC/N=C(/NCc1cc(C)on1)NCc1ccccc1F 95397074 CZUVIGGZBUHUNV-UHFFFAOYSA-N 290.342 2.377 30 40 CEEB CN/C(N)=N/CC1(c2cccs2)CCCCC1 95960835 MYDDQNCQKGDANH-UHFFFAOYSA-N 251.399 2.484 30 40 CEEB Cc1ccccc1C=Nn1c(O)nc2ccccc2c1=O 409342798 GUCAHPIVEHEJML-UHFFFAOYSA-N 279.299 2.293 30 40 CEEB C#CCOC(=O)c1cc(Br)c2[nH]cnc2c1 73633967 HTFKRXGMGDFETF-UHFFFAOYSA-N 279.093 2.115 30 40 CEEB O/C(=N/[C@H]1CCO[C@@H]1c1cccnc1)[C@H]1CCCCO1 328998196 WWMZQHDSXFSSGT-BFHYXJOUSA-N 276.336 2.437 30 40 CEEB CC1(C)OB(c2cc(CN)ccc2Cl)OC1(C)C 224680424 ZCLXMFHHNHWENK-UHFFFAOYSA-N 267.565 2.098 30 40 CEEB C=C(Cl)CN(C)CC(=O)Nc1cc(OC)cc(OC)c1 95432250 WHYSSKXEBNUWFY-UHFFFAOYSA-N 298.770 2.327 30 40 CEEB C=C(Cl)CN(C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 89905288 PAJYJFGIUGLXEQ-JTQLQIEISA-N 288.800 2.079 30 40 CEEB COc1ccc2c(c1O)C1=CC(=O)CC[C@]13CCN(C)[C@H]3C2 5046164 DVKQWZBRBGLGDK-YJBOKZPZSA-N 299.370 2.394 30 40 CEEB Cc1cc(=O)[nH]c(/N=C(/N)Nc2cccc(Cl)c2C)n1 17022799 YJLLFZKPWOOATQ-UHFFFAOYSA-N 291.742 2.098 30 40 CEEB C#CCNC(=O)N(Cc1ccccc1)CC1(O)CCCC1 95416341 AGYQBNOCEWWBID-UHFFFAOYSA-N 286.375 2.137 30 40 CEEB Cc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406682 KRRDMVXBEFSEDL-NZBPQXDJSA-N 280.327 2.136 30 40 CEEB C#CCOc1c(Br)cc(F)cc1C#N 225285652 RPEOVTAPVCOYMW-UHFFFAOYSA-N 254.058 2.472 30 40 CEEB COc1ccc(CS(=O)(=O)CCCC#N)cc1F 190895888 BJAYOUOOSBYHLA-UHFFFAOYSA-N 271.313 2.053 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1 96184366 GCGFNGYMXMZFSO-JKSUJKDBSA-N 281.359 2.033 30 40 CEEB C=C(C)[C@H](O)Cc1c(OC)ccc2ccc(=O)oc12 13374377 SQSRYWNOKPJENY-GFCCVEGCSA-N 260.289 2.281 30 40 CEEB endogenous,in-man CNC(=S)N/N=C1/c2ccccc2-c2ccc(N)cc21 1714596 BBSCEBGAJVEWTB-JXAWBTAJSA-N 282.372 2.096 30 40 CEEB C=C(C)CN(CC)C(=O)CN1CCCCCCC1=O 40540318 NYOFXLGQTCPIRJ-UHFFFAOYSA-N 266.385 2.204 30 40 CEEB O=C(O)COc1ccc(C(=O)/C=C/c2cccnc2)cc1 20885682 ZXBVDYPXTGCMAR-FPYGCLRLSA-N 283.283 2.441 30 40 CEEB CCN(CC)CCOC(=O)[C@@H]1O[C@H]1c1ccccc1 1691396 BQITUCOPGKNCRG-UONOGXRCSA-N 263.337 2.012 30 40 CEEB Cc1noc(C)c1CC(=O)[C@@H](C#N)c1ccccn1 41493348 ZZEDEJAMNPITPX-LBPRGKRZSA-N 255.277 2.105 30 40 CEEB C#CC[C@@H](C(=O)OCC)P(=O)(OCC)OCC 4352615 BQKSHEFROALUGV-JTQLQIEISA-N 262.242 2.208 30 40 CEEB COc1cc(/C=N/n2c(C)n[nH]c2=S)cc(Cl)c1O 58657556 OVKBZYAYCJCZAU-WLRTZDKTSA-N 298.755 2.499 30 40 CEEB Cc1[nH]c2ccccc2c1C(=O)C(=O)O[C@H](C)C#N 47771367 WZZPKBSIWMIGON-MRVPVSSYSA-N 256.261 2.114 30 40 CEEB N#C[C@]1(NC(=O)/C=C/c2ccc(F)cc2)CCSC1 58161045 XWJGTFGCFFDYOV-BOTMBNHJSA-N 276.336 2.354 30 40 CEEB C=CCn1nnnc1SCc1ccccc1F 59963317 FEIPYHITRYTKAW-UHFFFAOYSA-N 250.302 2.291 30 40 CEEB CCc1nnc(SCC(=O)Nc2ccc(C#N)cc2)o1 20034127 BVODPBPRBBJYPY-UHFFFAOYSA-N 288.332 2.234 30 40 CEEB Cc1cc(C)nc(N2CCc3c(sc(N)c3C#N)C2)n1 13012282 AGUQTHKJBQJHBD-UHFFFAOYSA-N 285.376 2.172 30 40 CEEB CCOC(=O)c1nnsc1N/N=C/[C@H]1CC=CCC1 4478097 LSSATFXGWIZLOX-ITTMYVLYSA-N 280.353 2.469 30 40 CEEB N#CCc1c(C#N)c(N)nc(NCc2ccccc2)c1C#N 19791833 MXXSSBFJQLNTDY-UHFFFAOYSA-N 288.314 2.085 30 40 CEEB COc1nc(C)ccc1C/N=C(/N)NCc1ccccc1 72270967 ZNXRKDQAPABMNO-UHFFFAOYSA-N 284.363 2.003 30 40 CEEB Cc1ccc([C@H]2OCCC[C@H]2C(=O)NCC#N)cc1 98013900 UKLQPQZPMIRFTA-ZIAGYGMSSA-N 258.321 2.103 30 40 CEEB CC/N=C(\NCc1ccccn1)NC[C@@H](C)C(C)C 175274791 VQVROZBSPYTMAR-CYBMUJFWSA-N 262.401 2.429 30 40 CEEB COC(=O)c1nn(CC(F)F)cc1C#C[Si](C)(C)C 408715162 KRHPLVUNUPCKHH-UHFFFAOYSA-N 286.354 2.164 30 40 CEEB C=CCNC(=S)N1CCc2cc(O)c(OC)cc2[C@@H]1C 66087698 PGCUPACPWJXMOO-JTQLQIEISA-N 292.404 2.380 30 40 CEEB C[C@@H]1c2cccn2CCN1C(=O)COc1ccccc1C#N 30797294 RZUAZWVQYNBMDO-CYBMUJFWSA-N 295.342 2.342 30 40 CEEB C[C@H](c1ccccn1)N1CCN(c2ccc(C#N)nc2)CC1 97378314 KPEBDRFWMYDDPT-CQSZACIVSA-N 293.374 2.231 30 40 CEEB C=CC[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12 255190636 YLSAAUMMXDSNAB-SYLRKERUSA-N 284.352 2.002 30 40 CEEB CC(C)N(CC(F)F)C(=O)c1cc(C#N)ccn1 287807894 AVJBPXKOUMRAMJ-UHFFFAOYSA-N 253.252 2.069 30 40 CEEB Nc1nonc1NC1=CC(=O)C[C@H](c2ccc(F)cc2)C1 100903278 WYNDMEFHWMNURZ-SECBINFHSA-N 288.282 2.233 30 40 CEEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)C[C@@H](C)O1 32888182 DALPITSYAVTYSV-BETUJISGSA-N 269.348 2.420 30 40 CEEB CSc1ccc(C)c(C(=O)N[C@@H](C#N)[C@H]2CCOC2)c1 78757241 HVXFSFYSYFGPEB-FZMZJTMJSA-N 290.388 2.375 30 40 CEEB N#Cc1ccc(/C=C2\C(=O)NC(=O)c3ccccc32)cc1 103331932 PNJKNGGUJWBVBW-DHDCSXOGSA-N 274.279 2.369 30 40 CEEB C=C(C)COC(=O)c1ccccc1C(=O)OC[C@]1(C)CO1 4430134 CFVOMCMXBPAHGX-MRXNPFEDSA-N 290.315 2.365 30 40 CEEB CCC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 100814912 ZCONBBWTQITBLX-BQSGVUBFSA-N 272.308 2.089 30 40 CEEB COCCOc1ccc(C#N)cc1NC(=O)C1CC=CC1 97106969 ZBOBWMPMRKDDAN-UHFFFAOYSA-N 286.331 2.488 30 40 CEEB C[C@H](Nc1ncccc1C#N)C(=O)N1CCCC[C@@H]1C 69489936 IZMNODHMEKRAIY-RYUDHWBXSA-N 272.352 2.155 30 40 CEEB CC[C@@](C)(O)CNc1cc(C#N)cc([N+](=O)[O-])c1C 71899560 DENGTNWSWYMHLC-CYBMUJFWSA-N 263.297 2.348 30 40 CEEB N#Cc1cccc(OCCN2CCC[C@H]2Cn2cccn2)c1 71875714 VKIAVMKJVPUTLN-INIZCTEOSA-N 296.374 2.298 30 40 CEEB N#Cc1ccsc1NC(=O)CCOC1CCOCC1 84515817 ITDCILGNSNKTEQ-UHFFFAOYSA-N 280.349 2.144 30 40 CEEB CC(C)(C#N)c1ccccc1CN1C(=O)[C@H]2CCCN2C1=O 89620871 JAYMUROSJGDAFF-CQSZACIVSA-N 297.358 2.414 30 40 CEEB N#CCC1(CNC(=O)N2CCC[C@H]2[C@@H]2CCCO2)CC1 252488050 IHYSMAGSCVFUFT-STQMWFEESA-N 277.368 2.033 30 40 CEEB CCCN(CC#N)S(=O)(=O)c1ccc(C#N)cc1Cl 96005678 QKEGFMKJOZNKMN-UHFFFAOYSA-N 297.767 2.136 30 40 CEEB CCc1cc2c(=O)n(/N=C/c3cccnc3)cnc2s1 6542647 GZMALQBENNLGGI-CAOOACKPSA-N 284.344 2.298 30 40 CEEB N#Cc1ccc(NC[C@@H]2CCN(CC(F)(F)F)C2)cn1 148295299 JIUZPDFXRCBVIM-JTQLQIEISA-N 284.285 2.249 30 40 CEEB C/N=C1\S/C(=C\c2cc(C)n(C)c2C)C(=O)N1C 2120649 NBQJKTMCXRHSPQ-ZDVOXNMWSA-N 263.366 2.174 30 40 CEEB Cc1nc(COC(=O)c2ccc(C#N)c(C)n2)cs1 40073988 QARJQDCGLBBKPT-UHFFFAOYSA-N 273.317 2.384 30 40 CEEB C#CCN1CCC(C(=O)Nc2nc(C)c(C)s2)CC1 50026970 RDOYTPXNSSLJON-UHFFFAOYSA-N 277.393 2.044 30 40 CEEB CN(C)CCNc1oc(COc2ccccc2)nc1C#N 108756 YZVQOVKHJXXBDF-UHFFFAOYSA-N 286.335 2.099 30 40 CEEB O=C(CO/N=C/c1ccccc1O)N1CCc2ccccc21 3255868 VSXYNKXTTLSAKV-WOJGMQOQSA-N 296.326 2.332 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@]23O[C@]12[C@@H]1C[C@H]3C=C1C 104288335 FOJDWZCGGMTIOG-OFIKQIQMSA-N 298.338 2.432 30 40 CEEB CCOC(=O)[C@H](C(C)=O)C(=O)/C=C\c1ccccc1 104151656 OABDLSWGEMVREJ-CFYYFVFUSA-N 260.289 2.037 30 40 CEEB COc1nc(N)c(C#N)c(-c2ccccc2)c1C#N 18996775 BAFCFUMDNJOFHH-UHFFFAOYSA-N 250.261 2.083 30 40 CEEB C=CCNc1nc(C(=O)O[C@H]2CCCCC2=O)cs1 5040305 MGTBLKVEYYVLRH-NSHDSACASA-N 280.349 2.410 30 40 CEEB N#Cc1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1N 14007796 QCCPRTLVGONCQE-UHFFFAOYSA-N 287.632 2.393 30 40 CEEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccco1 7005031 GZUXUWLAIUSQIL-LLVKDONJSA-N 270.288 2.235 30 40 CEEB C[C@@H]1CCC[C@]1(C#N)NC(=O)c1ccc(-n2cnnc2)cc1 96004690 GNJPARCWXCVFJZ-MLGOLLRUSA-N 295.346 2.079 30 40 CEEB C=C(Cl)Cn1cnc2oc(C)c(C(=O)OCC)c2c1=O 8252423 RQGGDLSCPAUVHF-UHFFFAOYSA-N 296.710 2.227 30 40 CEEB CC[C@](C)(CCCNc1nccnc1C#N)C1OCCO1 72307581 OXOWMIMSTLWPGF-OAHLLOKOSA-N 290.367 2.330 30 40 CEEB C=C(Br)CSc1ncnc2c1cnn2C 48834451 SOTIIYVQTQMJCL-UHFFFAOYSA-N 285.170 2.364 30 40 CEEB C=C(Br)CN1CC[C@@H](Cc2cnn(C)c2)C1 96447067 PQXXJSPOBLFAMZ-NSHDSACASA-N 284.201 2.193 30 40 CEEB O/C(=N\c1nc(Cc2cccc(F)c2)n[nH]1)[C@@H]1CCCO1 97237376 MIWAYZPDMAOTDL-NSHDSACASA-N 290.298 2.302 30 40 CEEB CCN(CC)c1nn(-c2cccc(C)c2)nc1C#N 256047564 NDHYISOHNFLAOP-UHFFFAOYSA-N 255.325 2.294 30 40 CEEB COC(=O)Cc1ccc(Oc2ccnc(C#N)c2)cc1 82164508 LWDJEZHDBSUKAJ-UHFFFAOYSA-N 268.272 2.461 30 40 CEEB in-vitro CC(C)(O)C#Cc1cc(N2CCCCC2)cc2nonc12 78546346 RURYQGMNFMLYHK-UHFFFAOYSA-N 285.347 2.336 30 40 CEEB O=C1C(NCc2ccccc2)=CC(=O)c2c(O)cccc21 100253473 ZGXJYIJRVRDNDD-UHFFFAOYSA-N 279.295 2.445 30 40 CEEB CCN(C[C@H](C)C#N)S(=O)(=O)c1ccc(C)cc1C 42301938 YTGQJSCDWVTKIF-GFCCVEGCSA-N 280.393 2.474 30 40 CEEB C[C@H](C#N)CN(C)C(=O)c1cc(Cl)c2c(c1)OCO2 57309336 NKWSIFHIPPJYHM-MRVPVSSYSA-N 280.711 2.300 30 40 CEEB COc1ccc2ccccc2c1CN1CCN(CC#N)CC1 92936121 WZGYBFHGGQMEJI-UHFFFAOYSA-N 295.386 2.490 30 40 CEEB N#Cc1ccccc1COc1ccc(C(N)=O)cc1 8429206 RKDCKJXERQWKNZ-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB N#Cc1ccc(CN2CCCC[C@H]2Cn2cncn2)cc1 71876174 QMCMHJJIPKNARW-INIZCTEOSA-N 281.363 2.204 30 40 CEEB C[C@H](CC#N)NC(=O)c1sccc1OC(F)F 95350971 OJVVGFBCSVJSDB-ZCFIWIBFSA-N 260.265 2.381 30 40 CEEB CCCCOc1ccc(-c2nc(O)[nH]c(=O)c2C#N)cc1 226762217 HGESOPFPKFPVRY-UHFFFAOYSA-N 285.303 2.193 30 40 CEEB CCOc1ccc([C@@H]2C[C@H]2N=C(N(C)C)N(C)C)cc1 195549128 BXLAQZSEUARMLQ-LSDHHAIUSA-N 275.396 2.420 30 40 CEEB C[C@@H](/N=C(/O)CCc1cnccn1)C1=CCN(C)CC1 330036550 YIRZRVRDIBGBFW-GFCCVEGCSA-N 274.368 2.016 30 40 CEEB N#CC1(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1 225992273 GFEYRHWVKOCBRB-UHFFFAOYSA-N 251.289 2.484 30 40 CEEB C=CCC[C@@H](O)CN(C)C1CCN(c2ccccn2)CC1 96473642 SFBVVQIGBSRGMP-MRXNPFEDSA-N 289.423 2.309 30 40 CEEB CC(C)(C)OC(=O)NC1CCC(O)(CC#N)CC1 575441413 NOPUPSGXPGVDMG-UHFFFAOYSA-N 254.330 2.098 30 40 CEEB Cn1cc(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3o2)cn1 54734699 NOEUYOVFMYGLFL-SYTKJHMZSA-N 292.298 2.451 30 40 CEEB Cc1ccc(N/C(S)=N/N2CCOCC2)c(C)c1 13879161 FBSLPNGRFNPWGO-UHFFFAOYSA-N 265.382 2.248 30 40 CEEB COc1cccc(N/C=C\C(=O)C2C(=O)CCCC2=O)c1 100373611 BJAKXHMBFUBIRG-HJWRWDBZSA-N 287.315 2.128 30 40 CEEB CCCNc1cc(C(=O)N(C)C[C@@H](C)C#N)ccn1 50775816 RKEVUFGMLCFWDH-NSHDSACASA-N 260.341 2.135 30 40 CEEB CCOC(=O)[C@@]1(C#N)C(C#N)(C#N)C12CCCCC2 1643341 FXMZHMUULAAEFV-CQSZACIVSA-N 257.293 2.057 30 40 CEEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)CC#N)C2 2286931 SDQDSZGBWUYDAM-IOASZLSFSA-N 279.404 2.344 30 40 CEEB CCCCCCCCCNC(=O)C(=O)NCCC 105453271 XEDVYSFSPMFCFN-UHFFFAOYSA-N 256.390 2.379 30 40 CEEB N#Cc1ccc(N2CCC(NC(=O)C3CC3)CC2)c(F)c1 58324844 KKOYZHXIJRUNSJ-UHFFFAOYSA-N 287.338 2.192 30 40 CEEB COCCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 13624729 WFACAXSYFCQGSO-UHFFFAOYSA-N 293.392 2.169 30 40 CEEB CC(C)(C)c1cc(NC(=O)Cn2ccnn2)c(C#N)s1 91207972 WGCDNMKCRJCPOQ-UHFFFAOYSA-N 289.364 2.147 30 40 CEEB C=C(C)CN1CCN([C@H](C)c2nc(C3CC3)no2)CC1 69414748 DIDOZPGTIKFONA-GFCCVEGCSA-N 276.384 2.202 30 40 CEEB Cn1cc([C@@H]2CCCN2c2ncccc2C#N)cn1 71797080 APXPKIBBDSGLJZ-ZDUSSCGKSA-N 253.309 2.028 30 40 CEEB C=CCC[C@H](O)CN(C)C1CCN(c2ccccn2)CC1 96473644 SFBVVQIGBSRGMP-INIZCTEOSA-N 289.423 2.309 30 40 CEEB N#Cc1ccccc1Cn1nc(-c2ccoc2)oc1=O 13565815 GUAQVQFBTZVUNE-UHFFFAOYSA-N 267.244 2.016 30 40 CEEB Cc1cc(C)c(C#N)c(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)n1 1889071901 PJANVBFWTZCOAB-HUUCEWRRSA-N 296.418 2.491 30 40 CEEB COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3NCC2 20610265 OGJKMZVUJJYWKO-CYBMUJFWSA-N 297.354 2.227 30 40 CEEB biogenic,in-vitro Cc1cccc(C(=O)NCC#Cc2ccccc2)n1 32909714 ZOJJRKDGUMZAMS-UHFFFAOYSA-N 250.301 2.172 30 40 CEEB N#C[C@H](NC(=O)c1ncccc1O)c1ccc(F)cc1F 97102455 DNLLCJSOCXFGGI-NSHDSACASA-N 289.241 2.060 30 40 CEEB CC1(C)O[C@@H]2C(=O)C=C(COCc3ccccc3)[C@H]2O1 1588835 IMMAKCSFQZGDHG-HUUCEWRRSA-N 274.316 2.232 30 40 CEEB N#Cc1ccc(S(=O)(=O)Oc2ccccc2)cc1 3120455 LHWREZZCYINDJK-UHFFFAOYSA-N 259.286 2.326 30 40 CEEB Cc1cc[n+](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 3123550 ZAHQIHTVHJCICE-UHFFFAOYSA-O 286.311 2.138 30 40 CEEB C=CCNC(=O)C(=O)Nc1ccc(CCCC)cc1 3157991 KUUYKRLGFUBXEY-UHFFFAOYSA-N 260.337 2.270 30 40 CEEB C[C@H](CC#N)N1CCN(c2cccc(F)c2C#N)CC1 53608561 VLKVXBBAZBJYIL-GFCCVEGCSA-N 272.327 2.122 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@@]23O[C@]12[C@@H]1CC[C@@H]3C1 101047649 NVUKXINSKXVELQ-WVATUKLVSA-N 286.327 2.266 30 40 CEEB COc1ccc2c3c1O[C@@H]1CC(=O)C=C[C@@]31CCN(C)C2 33832928 QENVUHCAYXAROT-PBHICJAKSA-N 285.343 2.059 30 40 CEEB biogenic,in-vitro CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\[C@@H](CC(=O)O)C(=O)O 100366607 FAIFKXVFDPTYBI-MSTORJQISA-N 280.320 2.114 30 40 CEEB C[C@@]1(/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)CCCCC1=O 1747459 UAERKMHLNTVHDX-YFBAIUBQSA-N 266.253 2.019 30 40 CEEB N#CCCSc1cc(C(N)=O)c2ccccc2n1 12760373 TVSZZYYZCWZTOZ-UHFFFAOYSA-N 257.318 2.339 30 40 CEEB N#Cc1ccc(F)c(CSc2nnc(N)s2)c1 11151738 SWUYAMUAVXXSKH-UHFFFAOYSA-N 266.326 2.423 30 40 CEEB C=CCSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1 19897639 WFWHOEFSNUEUGZ-UHFFFAOYSA-N 277.324 2.173 30 40 CEEB N#CC1(NC(=O)c2cccc(OCC(F)(F)F)n2)CCC1 96416938 QDPAUGZXRLLWLC-UHFFFAOYSA-N 299.252 2.199 30 40 CEEB CCN(Cc1ccc(C#N)cc1OC)C(C)(C)CO 97096414 USBNWFGJTPVUTR-UHFFFAOYSA-N 262.353 2.160 30 40 CEEB Cc1cc(N2CCc3nc(N)sc3C2)c(C#N)c(C)n1 95430783 HUSRFJOYZSQCPQ-UHFFFAOYSA-N 285.376 2.172 30 40 CEEB C#CCOC(=O)Cc1csc(-c2ccc(C)o2)n1 73828086 MVLXFKYOULWFQU-UHFFFAOYSA-N 261.302 2.430 30 40 CEEB Cc1[nH]c2ccccc2c(=O)c1C[C@H](C#N)C(=O)NC(C)C 227163665 AWGUNELBGCGHFT-GFCCVEGCSA-N 297.358 2.043 30 40 CEEB Cc1ccc(O)c(NC(=O)CN(C)c2ccc(C#N)cn2)c1 96456289 YHWUNLDJZUEOIF-UHFFFAOYSA-N 296.330 2.042 30 40 CEEB CSC[C@H](CCO)Nc1c(F)cc(C#N)cc1F 96419501 YFDAOIMTNHRGQN-VIFPVBQESA-N 272.320 2.362 30 40 CEEB COc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OC 5200692 GQXDKDNZGSLHJM-YHYXMXQVSA-N 277.276 2.029 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1 4610429 HASCZOCJFIQCNO-ZLXFYCJBSA-N 280.327 2.218 30 40 CEEB N#CC1(C(=O)N2CC[C@H](O)[C@@H]2Cc2ccccc2)CCCC1 1565549798 DHGMVTLELMLZRU-HOTGVXAUSA-N 298.386 2.275 30 40 CEEB C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 21876892 OHMGKBCMCUCRQR-UHFFFAOYSA-N 297.358 2.039 30 40 CEEB CC(=O)NCCCN(C)c1c(Cl)cccc1C#N 78267833 PRNHIQQBSGZXPP-UHFFFAOYSA-N 265.744 2.174 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 6537078 WNWVWIDLNDEJFC-NXEZZACHSA-N 278.333 2.449 30 40 CEEB CCNc1ccc(C(=O)OCC)cc1NC(=O)CC#N 3219672 XRHUAABASUVIDB-UHFFFAOYSA-N 275.308 2.147 30 40 CEEB C#CCNC(=O)c1c(-c2ccc(F)cc2)noc1C 46161705 PJVWLQHXBJOJKW-UHFFFAOYSA-N 258.252 2.152 30 40 CEEB Cn1cc([C@@H]2CCCN2C(=O)c2ccc(C#N)cc2)cn1 71797001 SUEYQZUVSQOKCP-HNNXBMFYSA-N 280.331 2.269 30 40 CEEB CCC[C@H]1SC(N/N=C/c2cccs2)=NC1=O 6593623 WXRRAPZWQYUXOR-SZJBZFAYSA-N 267.379 2.470 30 40 CEEB Cc1c(/C=N/NC(N)=S)c(Cl)nn1-c1ccccc1 5881574 IAUGBESUIAWUES-VIZOYTHASA-N 293.783 2.001 30 40 CEEB C#CCNC(=O)CSc1ccc(F)c(Cl)c1 7583000 BXTDZIXJMPBAKZ-UHFFFAOYSA-N 257.717 2.321 30 40 CEEB CN(C)/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1 170912119 ZUOYMLUOTZILIX-UHFFFAOYSA-N 288.439 2.439 30 40 CEEB Cc1ccc(S(=O)(=O)c2ccc(N)cc2C#N)cc1 408712741 MIWAHIASBRFHTR-UHFFFAOYSA-N 272.329 2.282 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)Cn1ccnc1C(C)C 97053421 SXFQOBQSCWSRTL-GFCCVEGCSA-N 262.357 2.015 30 40 CEEB C=CCc1cc(C(=O)N2CCN(CC)CC2)ccc1OC 408705490 GYBZIFRWWHAKKJ-UHFFFAOYSA-N 288.391 2.201 30 40 CEEB N/N=C1/c2ccccc2C2=NN=C(Cc3ccccc3)[C@@H]21 31613969 WMJKUXZABUUDNY-YGMPWRRSSA-N 274.327 2.381 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2cccc(O)c2)nc1 31342713 OJVHJJXXKPNJMP-AUWJEWJLSA-N 258.237 2.141 30 40 CEEB CSCC[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 230831156 YADRSOWPRCNEMY-HNRZYHPDSA-N 283.246 2.334 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccncc1 253373552 JHNXZCQSVLGQLW-ULQDDVLXSA-N 288.391 2.264 30 40 CEEB C=CCN1CCC(c2ccnc3cc(C)nn23)CC1 257329224 XIZMSWGEUJRKSI-UHFFFAOYSA-N 256.353 2.403 30 40 CEEB CC(C)=NN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 575420019 DHHXIKUDJAFSCM-AWEZNQCLSA-N 298.383 2.211 30 40 CEEB Cc1cnn(C[C@@H](C)NCc2cccc(C#N)c2)c1 69458761 GUXIZAOSXNGGLL-CYBMUJFWSA-N 254.337 2.242 30 40 CEEB CC(C)(C)OC(=O)NC/C(=N\O)c1ccc2c(c1)OCO2 12357089 QHQOXCVHIBQTTC-MHWRWJLKSA-N 294.307 2.118 30 40 CEEB N/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\O 12428402 IZTSELQPZAYGCP-UHFFFAOYSA-N 262.096 2.068 30 40 CEEB C/C(=N/O)c1cc(Br)cc([N+](=O)[O-])c1O 5520843 JLIWVSURWSYXSX-WMZJFQQLSA-N 275.058 2.261 30 40 CEEB C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCNC2 2056225119 CWJBJPGSELTUOL-QGZVFWFLSA-N 280.375 2.457 30 40 CEEB Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 369703 ZZKVQWPMKSKGBQ-UHFFFAOYSA-N 286.360 2.484 30 40 CEEB N#CCC1(COC(=O)[C@@H]2COc3ccccc32)CC1 78949112 AOTJRPGOZSDTHV-GFCCVEGCSA-N 257.289 2.400 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1ccc(OC(C)C)cc1 100010659 ARAQDYSLFRORAF-JYRVWZFOSA-N 264.277 2.271 30 40 CEEB C[C@@H](C#N)CNC(=O)CCCOc1cccc(F)c1 71893486 NGDGUYMIRXYMTD-NSHDSACASA-N 264.300 2.261 30 40 CEEB C=CCn1cc(C(=O)NCC(C)(C)C(N)=O)c2ccccc21 71824442 JOAMPGNLIYHLMK-UHFFFAOYSA-N 299.374 2.069 30 40 CEEB C#CCNc1ccc(C(=O)N2CCSCC2)cc1C 84093444 LGLFTSHMPYDEBR-UHFFFAOYSA-N 274.389 2.229 30 40 CEEB N#Cc1ccc(CNC(=O)[C@@H]2COc3ccccc32)c(F)c1 72282011 WJKCJGQFTJVLSU-CQSZACIVSA-N 296.301 2.490 30 40 CEEB COCCC1(C(=O)Nc2cc(C#N)ccc2O)CCC1 95443683 TXLSILXLVHSTMO-UHFFFAOYSA-N 274.320 2.409 30 40 CEEB C=CCNC(=O)c1ccc(NCc2ccnc(OC)c2)nc1 75610770 FLWPXQDXXWKHEJ-UHFFFAOYSA-N 298.346 2.013 30 40 CEEB CN1CCCSCCSCCCN(CC#N)CC1 68604424 CGOCOOZCFWWNIO-UHFFFAOYSA-N 287.498 2.004 30 40 CEEB COc1ccc(CN/N=C/c2ccco2)cc1OC 20195845 XSADWHLNGQNVAT-MHWRWJLKSA-N 260.293 2.421 30 40 CEEB N#Cc1cccc(-n2nc(C(F)(F)F)cc2CO)c1 34523983 YFWXWRNUCHZCQM-UHFFFAOYSA-N 267.210 2.255 30 40 CEEB CC/C(=N/Nc1nc(C)cc(=O)[nH]1)c1ccccc1 48265274 ZOILTQMUBLPZCY-ATVHPVEESA-N 256.309 2.305 30 40 CEEB CCCNc1ccc(CNC(=O)NC[C@@H](C)C#N)cc1 192547957 XVORRDVPRSHRAU-LBPRGKRZSA-N 274.368 2.467 30 40 CEEB CC(C)Oc1nc(B2OC(C)(C)C(C)(C)O2)cs1 198085567 MPTSFQJYYOSKKJ-UHFFFAOYSA-N 269.175 2.230 30 40 CEEB C[C@@H]1COCCN1c1ccc(NC(=O)C(C)(C)C#N)cc1 96414128 YTQAPQQQXDPLJO-GFCCVEGCSA-N 287.363 2.400 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccc(C)o1 96056514 RGYDNBCLZKOSRC-HUUCEWRRSA-N 274.364 2.339 30 40 CEEB N#Cc1cccc(C(=O)Nc2cnn(C3CCOCC3)c2)c1 96123351 XICPKBWWCVXENJ-UHFFFAOYSA-N 296.330 2.359 30 40 CEEB Cc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1 256047485 MQNBWPGQWFEFOT-UHFFFAOYSA-N 253.309 2.048 30 40 CEEB COc1cc2c(cc1O)CN([C@@H]1CC=CC(=O)C1)CC2 4273386 KPFDTKAOHXDAOC-CYBMUJFWSA-N 273.332 2.047 30 40 CEEB CCCCOC(=O)c1ccc(NC(=O)CC#N)cc1 6042693 LPOKRBRAAOTWHD-UHFFFAOYSA-N 260.293 2.496 30 40 CEEB C=CCN1CCC2(C1)CN(C(=O)c1c(C)cccc1F)C2 1073488726 HQITZDJSOZPKFQ-UHFFFAOYSA-N 288.366 2.468 30 40 CEEB CC(C)Oc1ccc(C(=O)/C=C(\O)C(=O)O)cc1 106679717 OMFFBOBHUOIEHP-GHXNOFRVSA-N 250.250 2.183 30 40 CEEB CN(C)c1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)o1 100324341 SKBPGXRGDRIJDW-UHFFFAOYSA-N 290.710 2.369 30 40 CEEB N#CCN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 46517018 KSODVYITVGBVQW-UHFFFAOYSA-N 299.296 2.226 30 40 CEEB CC(C)(C)C(=O)/C(=C\c1ccncc1)n1cncn1 4794461 RWGVZBKPILHLAJ-XYOKQWHBSA-N 256.309 2.286 30 40 CEEB Cn1cc(C#N)cc1C(=O)Nc1ncnc2ccsc12 95409195 GCORNAVWNVLEMG-UHFFFAOYSA-N 283.316 2.154 30 40 CEEB CC1CCN(CC(=O)NC2(C#N)CCCCCC2)CC1 22842003 FMEOUOJAPFGONQ-UHFFFAOYSA-N 277.412 2.451 30 40 CEEB N#Cc1cccnc1NCc1ccc2c(c1)OCCO2 24107233 BECGMOWHESEMEZ-UHFFFAOYSA-N 267.288 2.337 30 40 CEEB CN(Cc1ccccc1)C[C@@H](C#N)[C@H](O)c1ccccn1 58046868 WTHWFIFQVKTAEV-WBVHZDCISA-N 281.359 2.387 30 40 CEEB C=CCNC1=C(Cl)C(=O)N(c2ccc(C)cc2)C1=O 16739406 XDGLKQLUEWZHDI-UHFFFAOYSA-N 276.723 2.094 30 40 CEEB CC(C)CN1CC[C@@H](C/N=C(\N)N2CCCCCC2)C1 97015445 TVFKSWNISKUVRD-HNNXBMFYSA-N 280.460 2.155 30 40 CEEB N#Cc1c(F)cccc1N1CCCN2CCC[C@@H]2C1 69601857 GJXVILBCJDPTML-GFCCVEGCSA-N 259.328 2.372 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccnc1 20638069 VPQWHCHTVAMJSU-BXUZGUMPSA-N 289.298 2.113 30 40 CEEB COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 31342668 XITNDDLKIBCNGP-NVNXTCNLSA-N 272.264 2.444 30 40 CEEB C=CCN1C(=O)CC[C@@]12CCCN(C(=O)NC(C)C)CC2 96217887 NTTAHZZLLJTCAC-MRXNPFEDSA-N 293.411 2.138 30 40 CEEB O=C(/C=C(\O)c1ccc(Cl)cc1)Cn1cncn1 255190505 XPZBLQOJASAFGZ-XGICHPGQSA-N 263.684 2.100 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1ccc2c(c1)CCCC2 20120506 JIYKZYMMAGVFNG-ZROIWOOFSA-N 260.289 2.363 30 40 CEEB O=c1c2c3c(sc2ncn1/N=C/c1cccnc1)CCC3 1093125 DMINYAARORHCLW-QGMBQPNBSA-N 296.355 2.224 30 40 CEEB N#Cc1cccc(/C=C/C(=O)NCc2ccccn2)c1 32646586 UHTRHQLMOGAJJQ-BQYQJAHWSA-N 263.300 2.283 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc(OC(C)=O)cc1 60655 WBVRFLXJTMPEAM-UHFFFAOYSA-N 259.305 2.426 30 40 CEEB C=CCN1C(=O)/C(=C2/C=CC=CN2C)SC1=S 100208034 OSDPOVMRUCMJBN-MDZDMXLPSA-N 264.375 2.260 30 40 CEEB Cc1ccc(SCC(=O)NC2(C#N)CCCC2)nc1 42172133 OAUNCRFLFCPIEW-UHFFFAOYSA-N 275.377 2.435 30 40 CEEB C[C@H]1S/C(=N/N=C\c2ccccc2Cl)NC1=O 9189478 GKVYAQPAMPEKFK-NCEFMCJXSA-N 267.741 2.281 30 40 CEEB C=CCCC(=O)N1CCC2(CC1)C[C@@H](N(C)C)CCO2 108525532 PXIDAWMNZFIJML-AWEZNQCLSA-N 280.412 2.054 30 40 CEEB N#CCOc1cccc(NC(=O)NCc2ccccn2)c1 48516491 LJJCSBSSLZAMNJ-UHFFFAOYSA-N 282.303 2.306 30 40 CEEB CCc1cc[n+](CC(=O)Nc2cccc(NC(C)=O)c2)cc1 13135262 PCDCONOQWTXAOE-UHFFFAOYSA-O 298.366 2.134 30 40 CEEB CC(C)(C)[C@H](O)CNc1ccc(C#N)cc1[N+](=O)[O-] 71900422 IVRTVMSYENOYHL-GFCCVEGCSA-N 263.297 2.285 30 40 CEEB CC(C)(C)OC(=O)NC[C@H](C=O)CC1CCOCC1 98095849 ULXMAMRCPVMKCE-GFCCVEGCSA-N 271.357 2.143 30 40 CEEB COCCNC(=S)N/N=C(/C)c1ccc(C)c(C)c1 38204655 MDSVLCLDWBFARK-VBKFSLOCSA-N 279.409 2.138 30 40 CEEB N#CCN1CCC(COCc2ccc(C#N)cc2)CC1 75156603 ACJHPMDZRAJPQZ-UHFFFAOYSA-N 269.348 2.310 30 40 CEEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NO)o1 226290074 NQDQTLWBTNFBJW-UHFFFAOYSA-N 262.221 2.282 30 40 CEEB Cc1nn(Cc2ccc(Br)cc2)c(N)c1C#N 94728103 ZTTULFPMEYUVDX-UHFFFAOYSA-N 291.152 2.456 30 40 CEEB C=CCCN[C@@H](C)c1ccc(S(C)(=O)=O)c(F)c1 96491989 ZBOUVJACSJUMHE-JTQLQIEISA-N 271.357 2.456 30 40 CEEB N#Cc1cc(F)ccc1NC[C@@H]1CN2CCCC[C@@H]2CO1 90145152 GHRCOJQVFCKZSB-HUUCEWRRSA-N 289.354 2.363 30 40 CEEB COc1cc(C)cc(F)c1B1OC(C)(C)C(C)(C)O1 675081711 JIWMNJWJJHRXTB-UHFFFAOYSA-N 266.121 2.442 30 40 CEEB CC[C@H]1SC(=NN=Cc2ccc(OC)cc2)NC1=O 1084442613 MJPIGZJVWFOHIX-LLVKDONJSA-N 277.349 2.027 30 40 CEEB C=CCN(CC(=O)N1CCCC[C@@H]1CC)C1CC1 95459168 MFYWYZVVWDGFIA-ZDUSSCGKSA-N 250.386 2.428 30 40 CEEB Cc1ccccc1CNC(=O)C(=O)Nc1ccccc1C#N 4583651 QHRMKXFFLSDPCW-UHFFFAOYSA-N 293.326 2.122 30 40 CEEB C=CCNC(=O)c1ccccc1OC[C@H]1CCCO1 40476047 PGDQCQUTDJVLCS-GFCCVEGCSA-N 261.321 2.160 30 40 CEEB N#Cc1ccccc1OCC(=O)NCCc1ccccc1 141318 KBWWDHXCSWKLDO-UHFFFAOYSA-N 280.327 2.296 30 40 CEEB O=c1[nH]cccc1/C(O)=N/c1nnc(-c2ccco2)s1 24977812 XSHVVGOLUNBWQG-UHFFFAOYSA-N 288.288 2.123 30 40 CEEB C=CCn1c(C)nnc1SCc1cc(C)no1 36397137 ZAXGBYKLTPGUQK-UHFFFAOYSA-N 250.327 2.361 30 40 CEEB C#CCN1C(=O)S/C(=C/c2cc(C)n(C)c2C)C1=O 409044192 UARLJMTUELRPBU-XYOKQWHBSA-N 274.345 2.311 30 40 CEEB N#Cc1ccccc1OCC(=O)NCc1cccs1 3402245 YPDWDRBRNFEIAA-UHFFFAOYSA-N 272.329 2.315 30 40 CEEB CC[C@@H](CO)NC(=O)Nc1sc(C)c(C)c1C#N 12989729 JLSBAEJWSSIRPM-VIFPVBQESA-N 267.354 2.129 30 40 CEEB COCCNC(=S)N/N=C/c1c(C)cc(C)cc1C 6299823 VLFUMJRICAKCKR-CXUHLZMHSA-N 279.409 2.056 30 40 CEEB CN(C(=O)COc1ccc(C#N)cc1)C1CCCC1 14199761 GOLPJRSAVUSQOR-UHFFFAOYSA-N 258.321 2.338 30 40 CEEB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CCCC#N)C1=O 69150471 CRCHIEADXQSRLT-KRWDZBQOSA-N 297.358 2.246 30 40 CEEB N#Cc1cc(F)c(N2CCC[C@H](CCO)C2)c(F)c1 71916169 OKUZZSZTRZUHDO-SNVBAGLBSA-N 266.291 2.435 30 40 CEEB CCO[C@@H]1C[C@@](O)(CNCc2ccc(C#N)cc2)C1(C)C 188904918 VTEATYAKAIZQEQ-NVXWUHKLSA-N 288.391 2.214 30 40 CEEB N#Cc1cnn(-c2cccc(Br)c2)c1N 32112811 GTANIIIAZUVWIW-UHFFFAOYSA-N 263.098 2.089 30 40 CEEB Cc1cc(C(F)(F)F)nn1-c1ccc(C(=O)NO)cc1 217597078 ZQFYVGKGNWCLEZ-UHFFFAOYSA-N 285.225 2.319 30 40 CEEB C=CCNS(=O)(=O)c1ccc2cc(OC)ccc2c1 41091974 GRKJFTGGFGGZBP-UHFFFAOYSA-N 277.345 2.313 30 40 CEEB CCc1cccc2c1NC(=O)/C2=N\Nc1cccnc1 223733542 CJOXJDJDKIUXKF-UHFFFAOYSA-N 266.304 2.412 30 40 CEEB O=C(NCCc1ccccc1)/C(=N\O)c1ccccc1 4616014 QMDWKFOHFWAXQV-SDXDJHTJSA-N 268.316 2.224 30 40 CEEB biogenic O=C(C[n+]1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 1595141 STTIFZCMDMFGIF-UHFFFAOYSA-N 277.687 2.419 30 40 CEEB COC(C/N=C(\C)c1cc2ccccc2oc1=O)OC 4701582 HUQQFAJNFGJOJN-MHWRWJLKSA-N 275.304 2.221 30 40 CEEB CC1CCN([C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)CC1 23220041 OPMCFMOLPVAWRB-HIFRSBDPSA-N 265.401 2.161 30 40 CEEB Cc1cc(C)nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1 1304359 QKOQSCLNIXHMIY-VGOFMYFVSA-N 287.279 2.153 30 40 CEEB C#CCNC(=O)N1CCC[C@H]1c1cccc(OC)c1 43480889 RUHCGIIAIOFUAG-AWEZNQCLSA-N 258.321 2.175 30 40 CEEB C=CC[C@H](C)[C@H](C)N[C@H](C)[C@H](C)N1CCOCC1 108114773 BOBYWLFRNUFRSU-XQLPTFJDSA-N 254.418 2.286 30 40 CEEB CC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@@H](C)C1 4184516 IQEPDWNNDXWUOP-JYJNAYRXSA-N 296.431 2.245 30 40 CEEB CN(CCN1CCCC1)C(=O)Nc1cccc(C#N)c1 71185203 CXFNDKBJELRPHP-UHFFFAOYSA-N 272.352 2.118 30 40 CEEB CCN1CCOC1=C1C(=O)CC(c2ccccc2)CC1=O 20800857 IRUYHDBVJHVTOY-UHFFFAOYSA-N 285.343 2.266 30 40 CEEB Cn1cc([C@@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)cn1 71796655 GZNKESUSUOSNRY-INIZCTEOSA-N 294.358 2.198 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC(O)CC1 70218042 HIPLJRYSCPXWSW-UHFFFAOYSA-N 253.305 2.068 30 40 CEEB COC(=O)c1ccc(/C=C/C(=O)c2nccs2)o1 78989241 IQPMYOXKFSJEJX-DUXPYHPUSA-N 263.274 2.419 30 40 CEEB Cc1nnc(SCc2c(C)[nH]c(=O)c(C#N)c2C)s1 30836226 RQEFCAZSCXITIG-UHFFFAOYSA-N 292.389 2.316 30 40 CEEB Cn1cccc1[C@H]1COCCN1C(=O)c1cccc(C#N)c1 97379487 CTAFOGHSYBMBAI-MRXNPFEDSA-N 295.342 2.110 30 40 CEEB C/C(CCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1 16970104 URXGWHZLEDEINF-XYOKQWHBSA-N 251.242 2.247 30 40 CEEB C#CCNC(=O)CN(Cc1ccccc1)c1ccccc1 10504473 MIXALJGFYROYPL-UHFFFAOYSA-N 278.355 2.443 30 40 CEEB C=C(COc1cc([N+](=O)[O-])ccc1Cl)C(=O)O 70380842 FAVXRZACWIGXOH-UHFFFAOYSA-N 257.629 2.268 30 40 CEEB CCSc1nnc(/N=C(\O)NCC(F)(F)F)s1 2303259 SWDZPUBPAHLDND-UHFFFAOYSA-N 286.304 2.348 30 40 CEEB CCCCC[C@H]1C[C@H](CC#CCN2CCOCC2)C(=O)O1 20436910 QAANQFFTQRKOJX-HOTGVXAUSA-N 293.407 2.224 30 40 CEEB Cn1c2ccccc2c2nnc(SC[C@H]3CO3)nc21 496138 HUKYEBKWOIVKIZ-MRVPVSSYSA-N 272.333 2.007 30 40 CEEB C=CCNC(=S)Nc1ccc(Br)cn1 2350985 ZNSVLDRLZOKBSY-UHFFFAOYSA-N 272.171 2.317 30 40 CEEB O=c1nc(/C=N/O)n(-c2ccccc2)c2ccccc12 103757772 APZPNNGRSNXCBU-MHWRWJLKSA-N 265.272 2.194 30 40 CEEB N#CCc1ccc(N[C@H](C(N)=O)c2ccccc2)cc1 26221375 JOOPITASXQSGGE-HNNXBMFYSA-N 265.316 2.391 30 40 CEEB Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1O 3222482 YFOPRFKCCVYCJG-OQLLNIDSSA-N 293.392 2.229 30 40 CEEB CN1/C(=C\C=N\NC(N)=S)C(C)(C)c2ccccc21 17920184 OUCGHHBRDRHMIP-OOBCCFMBSA-N 274.393 2.117 30 40 CEEB Cc1n[nH]c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1O 408977149 UPFILTBNPOMSFF-AWNIVKPZSA-N 260.253 2.391 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccs1 96057835 PPUNXVTYFWBTRE-OUCADQQQSA-N 293.388 2.323 30 40 CEEB C#CC[C@H](C)NC(=O)NC[C@@H](O)c1cc(C)cc(C)c1 252484768 GHBRYYHZGCEROS-DZGCQCFKSA-N 274.364 2.048 30 40 CEEB CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2cccc(F)c2C#N)C1 77235855 QXRWMCMSTAFRIX-GHMZBOCLSA-N 296.367 2.465 30 40 CEEB COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccco2)c1 5408857 BZSIPFCLMCTFHQ-CYBMUJFWSA-N 299.282 2.154 30 40 CEEB [N-]=[N+]=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 17005304 OZKWQQSDCIWPGI-UHFFFAOYSA-N 276.281 2.219 30 40 CEEB CC[C@@H]1NC(=S)NC(C)=C1C(=O)c1ccccc1 2491346 NUIAYYIPBYCJGE-NSHDSACASA-N 260.362 2.400 30 40 CEEB C=CCNC(=O)CSc1nc(C)c(C)c(C)c1C#N 4693943 OJVJHMDLVHNNRJ-UHFFFAOYSA-N 275.377 2.273 30 40 CEEB N#Cc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 20293723 CMOQZYKDXUZZJT-UHFFFAOYSA-N 277.283 2.157 30 40 CEEB Cc1nc(C#N)c(N/N=C2/CCOc3ccccc32)o1 54891985 RPTKALYBONAYGB-BOPFTXTBSA-N 268.276 2.453 30 40 CEEB N#Cc1cccc(OCCn2nnc(-c3ccccc3)n2)c1 43117300 SRWSJACYVIZAGV-UHFFFAOYSA-N 291.314 2.291 30 40 CEEB C=CCNCC(=O)Nc1sc(C)c(C)c1C(=O)OCC 1930795 JEIVGNNVHBUWFX-UHFFFAOYSA-N 296.392 2.256 30 40 CEEB C=CCO[C@@H](C)C(=O)NCCCc1ccc(N(C)C)cc1 58018174 ZJAFXNTUNXZVER-AWEZNQCLSA-N 290.407 2.393 30 40 CEEB N#Cc1c(F)cccc1N1CCC(n2cncn2)CC1 58405472 OFWPWKDBZIUEQY-UHFFFAOYSA-N 271.299 2.130 30 40 CEEB Cc1cc(C)n(-c2nncn2/N=C/c2ccccc2F)n1 3623299 LHQLFMBOTVKPKP-CAOOACKPSA-N 284.298 2.102 30 40 CEEB C[C@H]1CN(C(C)(C)CNc2ncccc2C#N)C[C@H](C)O1 28936758 UEULJXMMDKTAAP-STQMWFEESA-N 288.395 2.253 30 40 CEEB N#Cc1cccc(Cn2ncc(Cl)c(Cl)c2=O)c1 12719493 QKLSOEHOHPEJIK-UHFFFAOYSA-N 280.114 2.470 30 40 CEEB CC(=O)N1C(=O)/C(=N\Nc2ccccc2)c2ccccc21 5283492 LCEZMAXQCWHCSJ-SDXDJHTJSA-N 279.299 2.396 30 40 CEEB C=CCSC1=Nc2sccc2C2=NC(=O)CN12 5517730 UJHBLSGKRDPGGZ-UHFFFAOYSA-N 263.347 2.257 30 40 CEEB CCc1nc(NCCN)c(C#N)c2c1CSC(C)(C)C2 4843884 BFHVLWAFTCTCRH-UHFFFAOYSA-N 290.436 2.454 30 40 CEEB N#Cc1cc(F)ccc1NC[C@@H](CO)Cc1ccccn1 84609883 TYNJHGUDOLQAGH-LBPRGKRZSA-N 285.322 2.355 30 40 CEEB CCc1nc([C@@H]2CCCN(c3ncccc3C#N)C2)no1 72279233 FFBDSPSBICBYOD-GFCCVEGCSA-N 283.335 2.283 30 40 CEEB N#C[C@@H](NCc1ccccc1)[C@@H](O)c1ccccc1 31760392 CIMNMGSTJUNKKP-CVEARBPZSA-N 252.317 2.402 30 40 CEEB Cc1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)n1C 184337281 XRHKSDDTCKUCIE-UHFFFAOYSA-N 295.342 2.109 30 40 CEEB C=CCCC(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C 136989307 GYXCVJBZBUDRLO-JMSVASOKSA-N 297.420 2.320 30 40 CEEB CCc1ccccc1/C(O)=N/S(=O)(=O)CCCC#N 96493329 XYDHHLATESWRGH-UHFFFAOYSA-N 280.349 2.187 30 40 CEEB C=CCn1c(C2CC2)nnc1S(=O)(=O)CC1CCCC1 86170184 UYKBLAXEIOBWMY-UHFFFAOYSA-N 295.408 2.305 30 40 CEEB C[C@@H](OC(=O)c1ccn2cncc2c1)C(C)(C)C#N 97034361 INISOTUAYBOBMK-SNVBAGLBSA-N 257.293 2.429 30 40 CEEB C=CCN(CC=C)c1ccc(C(=O)O)cc1[N+](=O)[O-] 19844486 YCSAZMNWWVVNSE-UHFFFAOYSA-N 262.265 2.471 30 40 CEEB CCOC(=O)/C=C1\NC(C)(C)C[C@]12C=CC(=O)C(C)=C2 17858772 WEQCTMNMRGRRAW-LPDYGMJQSA-N 275.348 2.277 30 40 CEEB Cc1ccc(Cl)c(OCC(=O)NCCC#N)c1 31640608 AXPQMSIDKADVTN-UHFFFAOYSA-N 252.701 2.057 30 40 CEEB C[C@@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(C#N)cc1 78897793 YZMRWUDRMPBXKJ-CXAGYDPISA-N 297.402 2.295 30 40 CEEB COc1ccc(/C=C/C(C)=N/C(=S)NC(N)=S)cc1 104377772 UKERCNSJXMCPHG-BJIYECEJSA-N 293.417 2.287 30 40 CEEB N#CCCCSc1nnnn1CCc1cccs1 48364868 PIUJIWGQVBIYHE-UHFFFAOYSA-N 279.394 2.373 30 40 CEEB Cc1nc(OCC(=O)N2CCCC2)c(C#N)c2c1CCCC2 13720514 VIKYXYUISGPDEF-UHFFFAOYSA-N 299.374 2.142 30 40 CEEB C=CCNC(=O)c1ccc(N2CCCCC2=O)cc1 8271852 XGCAICBTYLXMMR-UHFFFAOYSA-N 258.321 2.119 30 40 CEEB N#CC1(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)CC1 96451307 AHAGSSKIHBCICE-UHFFFAOYSA-N 279.299 2.032 30 40 CEEB CC1(C)C(/C(O)=N/S(=O)(=O)c2ccccn2)C1(C)C 97010959 UNJRABKPQLTSIM-UHFFFAOYSA-N 282.365 2.409 30 40 CEEB C#CCOc1ccc([C@H](C)NCCc2cncn2C)cc1 97164425 YGJGFNFKSKZTBY-AWEZNQCLSA-N 283.375 2.325 30 40 CEEB C=CCNC(=O)C1(NCC(F)(F)F)CCCCC1 97229328 NBHWRNXUVGIXMR-UHFFFAOYSA-N 264.291 2.143 30 40 CEEB N#Cc1cc(NC(=O)[C@H]2CCn3ccnc3C2)ccc1F 95431884 PRHKZXLDACQLBO-JTQLQIEISA-N 284.294 2.095 30 40 CEEB C#CCOC(=O)c1sc(-c2ccccn2)nc1C 95946883 UHLFBNLDFDUDCA-UHFFFAOYSA-N 258.302 2.304 30 40 CEEB COC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217997513 KDKKBKRNWPPNDY-RYUDHWBXSA-N 285.752 2.042 30 40 CEEB CC1CCN(CCNC(=O)C2(C#N)CCCCC2)CC1 48276858 YZKFPRXBVXGVGD-UHFFFAOYSA-N 277.412 2.309 30 40 CEEB CC(C)NC(=O)[C@@H](C#N)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 106867703 JOBROYNCWDNNOF-RVMXOQNASA-N 262.353 2.046 30 40 CEEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1cn[nH]c1 89904520 NKAZFBHRLARFRU-VIFPVBQESA-N 255.281 2.164 30 40 CEEB C[C@@H]1CCCN(Cc2ccc(F)c(C#N)c2)[C@@H]1CO 96487486 CIKLBJUQHVYKDH-IAQYHMDHSA-N 262.328 2.290 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1SCCC(=O)O 16385686 LWWNTGYXYHQDJD-UHFFFAOYSA-N 252.251 2.033 30 40 CEEB CN1CCN(/N=C/c2cccc3ccccc23)CC1 6673167 ZOAYVYRITYPJTD-GHRIWEEISA-N 253.349 2.421 30 40 CEEB Cc1cnccc1O[C@H]1CCN(c2ccc(C#N)cn2)C1 1889089309 KKVDYHZGDXUTQJ-AWEZNQCLSA-N 280.331 2.314 30 40 CEEB N#Cc1cccc(CSc2nnc(N)n2C2CC2)c1 31853132 VGWPQUFOOAUDDI-UHFFFAOYSA-N 271.349 2.359 30 40 CEEB CCCCN/C(N)=N/C[C@H](c1ccc(OC)cc1)N(C)C 69808939 NJMXEYFODWUGRY-OAHLLOKOSA-N 292.427 2.002 30 40 CEEB CCc1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1 26779526 FOLILSJKBZBNKD-UHFFFAOYSA-N 296.374 2.431 30 40 CEEB CC(=O)C[C@]1(O)C(=O)C(C(C)(C)C)=C[C@]2(C(C)(C)C)O[C@@H]12 104207708 JJCZKJBRIRQAIK-JQFCIGGWSA-N 294.391 2.436 30 40 CEEB Cc1nnc(N2CCN(C3CCCC3)CC2)c(C#N)c1C 45026712 MKOQRHFAFAVTHM-UHFFFAOYSA-N 285.395 2.030 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCN3)c1 36288306 VQYPXNPOPSHQAM-UHFFFAOYSA-N 299.355 2.327 30 40 CEEB N#Cc1c(NC(=O)CSCCO)sc2c1CCCC2 2235116 CFWAEMZBYLLGRS-UHFFFAOYSA-N 296.417 2.163 30 40 CEEB C=C(Cl)CN1CCCN(C(=O)C(C)(C)C)CC1 67229464 HFPWIFURDXUYOJ-UHFFFAOYSA-N 258.793 2.319 30 40 CEEB N#CC1(NC(=O)CCCc2ccccc2)CCOCC1 71908920 ZTUQXNTWROGDJC-UHFFFAOYSA-N 272.348 2.198 30 40 CEEB N#C[C@H](C(=O)Nc1cccnc1)c1nc2ccccc2[nH]1 84583253 NKGAABYDJFAYSI-NSHDSACASA-N 277.287 2.204 30 40 CEEB N#Cc1ccc(F)c(CN(CCCCO)C2CC2)c1 96421139 XOJYMTWYIHXLPP-UHFFFAOYSA-N 262.328 2.434 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@@H]3[C@@H]12 245231318 BJSOAUZECWKNAA-UIWPGWLZSA-N 254.127 2.112 30 40 CEEB C[C@@H](C#N)NC(=O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 253429132 QJVLCFXSDFAUOO-YXJHDRRASA-N 297.402 2.317 30 40 CEEB C=C(Cl)CN1CCC(CC(=O)N2CCCC2)CC1 61050164 PFLNPARUIFLWIP-UHFFFAOYSA-N 270.804 2.463 30 40 CEEB Cn1ncc(NC(=O)c2ccc(C#N)cc2)c1C(F)F 89741046 SDLHWTOKMFAZQU-UHFFFAOYSA-N 276.246 2.482 30 40 CEEB CCCCCC[C@H](C(=O)/C=C/N(C)C)C(=O)OC 6592029 NHWCNIGZBCXBPJ-HCRIHEDKSA-N 255.358 2.390 30 40 CEEB CCc1nnc(S)n1/N=C/c1cccc(OC)c1 8182984 KHHLCHODMILFIG-MDWZMJQESA-N 262.338 2.020 30 40 CEEB N#Cc1cccc(NCC(=O)NC(C2CC2)C2CC2)c1 21364969 DABQUCQMNJTQIX-UHFFFAOYSA-N 269.348 2.275 30 40 CEEB C=CCn1c(S[C@H](C)C(N)=O)nnc1C1CCCCC1 2640527 XHWFILNYONQERC-SNVBAGLBSA-N 294.424 2.478 30 40 CEEB C=CCNC(=O)[C@@H](C#N)C(=O)c1ccc(CCC)cc1 103332632 RAPWNPQNKGGLQX-AWEZNQCLSA-N 270.332 2.264 30 40 CEEB Cc1ccc(C#N)c(SCC(=O)CC(=O)OC(C)C)n1 6387953 IGLJEXXJHOVTEM-UHFFFAOYSA-N 292.360 2.265 30 40 CEEB C=C(C)CSc1nnc(-c2ccoc2C)n1N 22743259 JHRDWRKTMUILBI-UHFFFAOYSA-N 250.327 2.229 30 40 CEEB O=C1Nc2ccccc2/C1=N\n1ncc2ccccc21 3192464 FHYOGIPBTURYKE-UHFFFAOYSA-N 262.272 2.241 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(C)n2)cc1 59484648 WHCGRZLWVQYLOL-XNTDXEJSSA-N 289.360 2.011 30 40 CEEB CCCN(CC(=O)NCCC#N)[C@@H]1CCc2ccccc2C1 58173055 WOMFCJCZWVOKLN-QGZVFWFLSA-N 299.418 2.286 30 40 CEEB CCCNC(=O)c1cccc(CN/C(N)=N/[C@@H](C)CC)c1 69583653 QGSCYHCROLZPFF-LBPRGKRZSA-N 290.411 2.029 30 40 CEEB C=CCN1C(=O)/C(=C/c2c(C)n[nH]c2C)SC1=S 65552646 DOULFTYYELVROL-POHAHGRESA-N 279.390 2.414 30 40 CEEB C=CCOc1cccc(NC(=S)NCCN(C)C)c1 63790950 MVHWPKVFTMXXQT-UHFFFAOYSA-N 279.409 2.099 30 40 CEEB N/C(Cc1ccccc1)=N/OCc1nccn1C(F)F 75147098 UYCRKCXUPUHXRO-UHFFFAOYSA-N 280.278 2.310 30 40 CEEB N#Cc1cccc(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)c1 89774469 LQRXPRMPBKPODN-AWEZNQCLSA-N 280.331 2.301 30 40 CEEB Cc1ccc2c(n1)C(=O)C(Br)=CC2=O 85388668 HZWDPAOBGLCOQW-UHFFFAOYSA-N 252.067 2.048 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@]2(C(F)(F)F)O[C@H]2C1 242495306 FZWFBQBKSNYPLY-OIBJUYFYSA-N 267.247 2.327 30 40 CEEB Cc1ccc([C@@H](CN=C(N(C)C)N(C)C)N2CCCC2)o1 252490109 KJHBMYHDVBYAJU-CQSZACIVSA-N 292.427 2.204 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)COc1ccc(F)cc1 58170892 NIMOBUTXHJXGJZ-LLVKDONJSA-N 264.300 2.213 30 40 CEEB CC/N=C1\SCC(=O)N1Cc1ccc(OC)cc1 15013481 WLXMEAHMMRPUNU-YPKPFQOOSA-N 264.350 2.147 30 40 CEEB COc1ccc(C[C@@H](C#N)C(OC)OC)cc1OC 19785328 DTRLSIFVXVPVCT-NSHDSACASA-N 265.309 2.005 30 40 CEEB C#CCNC(=O)CN(C)[C@@H](C)c1ccc(Cl)cc1 36391821 KHIWRASSUNQCKO-NSHDSACASA-N 264.756 2.082 30 40 CEEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+]1(C)CCOCC1)C2 100820737 YVKUJXABNDTVLV-CKEIUWERSA-N 296.431 2.221 30 40 CEEB CCCCCCCCN(CCO)C(=O)CCCC(=O)O 100924215 UOJNEDCZWXNWNG-UHFFFAOYSA-N 287.400 2.423 30 40 CEEB O=C1C=C(N2CCN(c3ccccc3)CC2)CCC1 2561539 GYDMNDMVELFDIR-UHFFFAOYSA-N 256.349 2.446 30 40 CEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccco1 7005029 GZUXUWLAIUSQIL-NSHDSACASA-N 270.288 2.235 30 40 CEEB N#C[C@H](NC(=O)c1ccc2c(c1)CCCC2)[C@H]1CCOC1 69587700 BIRPFPPWSFYHAO-HOTGVXAUSA-N 284.359 2.224 30 40 CEEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(Cl)c1 218352012 UOUVLXSNCLGWDJ-RWMBFGLXSA-N 299.779 2.007 30 40 CEEB CCOc1nnc(CN(C)Cc2cccc(C#N)c2)s1 49067383 YKUQTZFYOBMCBH-UHFFFAOYSA-N 288.376 2.440 30 40 CEEB N#CCN1CCC(Cn2cnc3ccccc32)CC1 36708893 SJMXYTYPOUJWRG-UHFFFAOYSA-N 254.337 2.272 30 40 CEEB Cn1ccnc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 205499217 OJWVDNXZIXISIJ-UHFFFAOYSA-N 284.168 2.386 30 40 CEEB CCCCc1ccc(C#N)c(SCC(=O)O)n1 2324988 WFOLPQAXROBSKL-UHFFFAOYSA-N 250.323 2.473 30 40 CEEB Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCC1 555501 KZESHXARDBIGIJ-UHFFFAOYSA-N 267.332 2.444 30 40 CEEB N#Cc1ccccc1NC(=O)COC(=O)c1cccs1 3261077 STGUFIWLJIXNIA-UHFFFAOYSA-N 286.312 2.415 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)C[C@@H]2CCCO2)s1 48518231 ZRAQZUVAVACMHP-VIFPVBQESA-N 289.378 2.271 30 40 CEEB N/C(=N\CCCOC1CCCC1)NC1CCCC1 72280360 XOJXOMFHCOROMH-UHFFFAOYSA-N 253.390 2.183 30 40 CEEB CC(C)c1nc(C#N)c(NCCCn2ccnc2)o1 17364046 ZLEARBLDVWPXKL-UHFFFAOYSA-N 259.313 2.368 30 40 CEEB aggregator C#Cc1cccc(NC(=O)NC(=O)CNc2ccccc2)c1 95407719 LZZBTMIIHQLTKP-UHFFFAOYSA-N 293.326 2.428 30 40 CEEB C[C@@H](CO)CS[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 74787416 WBEZFUTXOKDLHP-SMDDNHRTSA-N 290.388 2.025 30 40 CEEB C=CCN1CCC(NC(=O)c2ccc(F)c(F)c2)CC1 96182320 DXLXYYHJPPWGBC-UHFFFAOYSA-N 280.318 2.345 30 40 CEEB CC1=CC(=O)C(=C(C)C)C[C@@]2(O)[C@H]1CC[C@]2(C)O 95914542 MBUWIGIPGMJVMN-AEGPPILISA-N 250.338 2.134 30 40 CEEB biogenic,in-vitro CC(C)CN1CC[C@@H](CNc2ccc(C#N)cn2)C1 97200674 NERRYAPJFOFOQV-AWEZNQCLSA-N 258.369 2.343 30 40 CEEB COCCn1c(C(F)(F)C#N)nc2ccccc21 252489466 JRNLSWVVVWECBT-UHFFFAOYSA-N 251.236 2.298 30 40 CEEB COc1ccc(OCc2cccc(C#N)c2)c(C(N)=O)c1 51970050 JGZFEQCCCNUOPQ-UHFFFAOYSA-N 282.299 2.245 30 40 CEEB C#CCN(CCS(=O)(=O)CC)[C@H]1CCc2ccccc21 75141017 OHWFPSSNLCORSE-INIZCTEOSA-N 291.416 2.044 30 40 CEEB C=CCOc1ccccc1CNC(=O)N1CCO[C@@H](C)C1 78926248 OYWHPHHQAANSHT-ZDUSSCGKSA-N 290.363 2.182 30 40 CEEB N#Cc1ccsc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 6741374 CVNRBUZETSWFOG-MKHNBGRSSA-N 288.328 2.081 30 40 CEEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC#N)C2 102899575 SDQDSZGBWUYDAM-XJKCOSOUSA-N 279.404 2.344 30 40 CEEB C=C(Cl)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O 58342604 WCBISQMHIYMNPN-UHFFFAOYSA-N 296.710 2.273 30 40 CEEB N#CC1CCN(C(=O)c2cccnc2N2CCCCC2)CC1 58369614 GVBQJBNBSQKABV-UHFFFAOYSA-N 298.390 2.448 30 40 CEEB CC[C@]1(C)NC(=O)N(/N=C/c2c[nH]c3ccccc23)C1=O 3528140 NTIHXZDFGPCSOO-ZUZCKIMGSA-N 284.319 2.222 30 40 CEEB C[C@H](C#N)CN(C)C(=O)c1cn(C)c2ccccc12 49425082 QUVVOBKCVVFORP-LLVKDONJSA-N 255.321 2.410 30 40 CEEB O=C1N/C(=N\O)S/C1=C/c1ccccc1Cl 6192365 YJWHWYKXCOZXHY-VMPITWQZSA-N 254.698 2.289 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccc(O)c(OC)c2)C1=O 13939656 AACOIWABOMVGEC-WQLSENKSSA-N 289.312 2.070 30 40 CEEB CCONC(=O)[C@@H](Oc1ccccc1C#N)C(C)C 65515636 QLINIJPQHYBNCI-ZDUSSCGKSA-N 262.309 2.029 30 40 CEEB N#C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccccn1 5559704 VUDRHRUHASUEAI-QGOAFFKASA-N 266.260 2.120 30 40 CEEB N#Cc1ccc(N2CCC[C@H](NCc3ncc[nH]3)C2)c(F)c1 68991184 FKJRWZZBPJXTTG-ZDUSSCGKSA-N 299.353 2.179 30 40 CEEB CC[C@@H](C#N)NC(=O)CCCOc1ccccc1F 69590033 UGYNBDYDJYZHFC-NSHDSACASA-N 264.300 2.403 30 40 CEEB Cc1ccc(CCC(=O)N2CCSC[C@@H]2C#N)cc1 95985590 ANXYHOHKZAWFPV-AWEZNQCLSA-N 274.389 2.395 30 40 CEEB Cc1n[nH]c(Sc2ccc(C#N)cc2[N+](=O)[O-])n1 70462324 MQFDBTHSTOJGPE-UHFFFAOYSA-N 261.266 2.044 30 40 CEEB CO/C(=N/S(=O)(=O)c1ccc(Cl)cc1)SC 219094173 QGGYRQCZONCRQT-LUAWRHEFSA-N 279.770 2.394 30 40 CEEB NC1=N[C@H](S)Nc2sc3c(c21)CCCCC3 36618871 LVOWYRLHIMHXIY-NSHDSACASA-N 253.396 2.361 30 40 CEEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3nccs3)C2)C1 96048200 NLOSDCHJZOORRG-HIFRSBDPSA-N 294.420 2.469 30 40 CEEB Cc1nn(CC(=O)c2cc(C)n(C3CC3)c2C)c(N)c1C#N 84079471 QREMZGCKGHDXII-UHFFFAOYSA-N 297.362 2.282 30 40 CEEB N#Cc1cc([N+](=O)[O-])cnc1N1CCOc2ccccc2C1 76874482 FRTTUPFAHWXABI-UHFFFAOYSA-N 296.286 2.260 30 40 CEEB C=CCNC(=O)CN[C@@H](C)c1ccc(Br)cc1 96997106 VWVQKCSJPVTSNC-JTQLQIEISA-N 297.196 2.402 30 40 CEEB C=CCCC(=O)N1CCC(Oc2cc(C)nc(C)n2)CC1 390827420 XOBSQZOLSRPBJO-UHFFFAOYSA-N 289.379 2.429 30 40 CEEB CC1=N/C(=C2\C=CC(=NN3C=CN(C)C=C3)N=N2)[S+]=N1 584905972 DVGRWBFDMTVKMW-JIKAXHCRSA-N 286.344 2.379 30 40 CEEB CCN(CC)CC(=O)Nc1c(C#N)cnn1-c1ccccc1 159845 VYLWBNVICNQQLS-UHFFFAOYSA-N 297.362 2.024 30 40 CEEB CSCCCOS(=O)(=O)c1ccc(C)cc1 22063768 NPRIBQNSIOYOEG-UHFFFAOYSA-N 260.380 2.453 30 40 CEEB in-vitro N#Cc1ccc(CN2c3ccccc3C[C@H]2C(N)=O)c(F)c1 58157956 ZCWKMMZLQOMZCR-INIZCTEOSA-N 295.317 2.114 30 40 CEEB N#CC1(NC(=O)c2ccc([N+](=O)[O-])cc2)CCSCC1 95440081 GFSSRMJOSSENKP-UHFFFAOYSA-N 291.332 2.114 30 40 CEEB COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cn1 409102099 CLTDJGAPINKOHZ-AUWJEWJLSA-N 273.248 2.455 30 40 CEEB COc1ccccc1[C@H](C)C/C(O)=N/S(C)(=O)=O 78410908 JYONUUHTUSVXAD-SECBINFHSA-N 271.338 2.105 30 40 CEEB C#CCOC(=O)c1snnc1-c1ccc(OC)cc1 223837266 SFLDEQSRLRKWRN-UHFFFAOYSA-N 274.301 2.004 30 40 CEEB O=C1Nc2c(F)cccc2/C1=N/Nc1ccc(C(=O)O)cc1 223758964 MOKRNVHQUVZHOC-UHFFFAOYSA-N 299.261 2.292 30 40 CEEB COc1ccccc1COCC/N=C(/N)N1CCCCC1 97229670 LDNZKILPIPORMX-UHFFFAOYSA-N 291.395 2.012 30 40 CEEB COc1ccc(NC(=O)c2cccc(C(=O)NO)c2)cc1 95921742 AJQURAXHRSDFFA-UHFFFAOYSA-N 286.287 2.067 30 40 CEEB in-vitro CCCCCN1CC(=O)N[C@@H]1c1ccc(OC)c(C#N)c1 97235784 LWESGLKUVCJOOO-INIZCTEOSA-N 287.363 2.187 30 40 CEEB Cc1cc(S(=O)(=O)N2CCC(C#N)CC2)ccc1F 32128242 TZALCSCXMJDTQE-UHFFFAOYSA-N 282.340 2.058 30 40 CEEB C=CCN(CC=C)Cc1nc(-c2cccnc2)no1 51766932 XWAAAYBVRKOXOT-UHFFFAOYSA-N 256.309 2.306 30 40 CEEB C#CCOC1CCN(CCc2ccc3c(c2)CCO3)CC1 95404862 SRUYLBGZPXUEOW-UHFFFAOYSA-N 285.387 2.278 30 40 CEEB COC[C@H]1CCCN(CCOc2ccc(C#N)cc2)C1 79091086 PRRRSIXUQKDJCQ-HNNXBMFYSA-N 274.364 2.295 30 40 CEEB C=CCCC(=O)N1CCC(Oc2ncc(C)cn2)CC1 655259665 WGTUCFVNPQXFIO-UHFFFAOYSA-N 275.352 2.121 30 40 CEEB CC1(C)OB(c2c[nH]c3cc(C#N)ccc23)OC1(C)C 203733448 DYSIBACARWSJOT-UHFFFAOYSA-N 268.125 2.339 30 40 CEEB N#C[C@@H](Cc1ccc(Br)cc1)C(=O)O 16697041 UQMOOHVOTODDDE-MRVPVSSYSA-N 254.083 2.216 30 40 CEEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)[C@@H](C)CO1 105955034 SDDHYIRPLDZCSS-STQMWFEESA-N 269.348 2.420 30 40 CEEB Cc1csc(=O)n1CCC(=O)Nc1cccc(C#N)c1 11373608 GXSQKFGXFCRISK-UHFFFAOYSA-N 287.344 2.119 30 40 CEEB O=C(Nc1ccccc1)C(/C=N/O)C(=O)Nc1ccccc1 100334543 HZLAVNBOEVMILF-GZTJUZNOSA-N 297.314 2.340 30 40 CEEB N#C[C@@]1(NC(=O)[C@@H]2Cc3ccccc3S2)CCSC1 78597161 MJCRGNBMCLGTTQ-JSGCOSHPSA-N 290.413 2.219 30 40 CEEB CCc1nc([C@H]2CCCN2c2ncccc2C#N)no1 78724129 BIRCCQOJQGRFGE-LLVKDONJSA-N 269.308 2.240 30 40 CEEB C=CCN(CC=C)C(=O)CSc1nncn1C(C)C 41769823 FMMSDVQRUAZYDA-UHFFFAOYSA-N 280.397 2.152 30 40 CEEB Cc1nnc(S)n(/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)c1=O 103207400 PKFFXQASRYKWAK-MTSWXOILSA-N 290.392 2.062 30 40 CEEB Cc1ccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1 100903272 MCXOOZYAPRGLQK-NSHDSACASA-N 284.319 2.403 30 40 CEEB N#Cc1ccc([C@@H]2NC(=O)c3ccccc3O2)cc1 2325952 NRDVAVBJWNMJLX-OAHLLOKOSA-N 250.257 2.379 30 40 CEEB Cc1cc(C)n(-c2ccc(SCCC#N)nn2)n1 11067747 POSOIQGLTCJXHS-UHFFFAOYSA-N 259.338 2.285 30 40 CEEB O=C(O)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 2437699 CXMMRNHHOKPGNJ-QPEQYQDCSA-N 286.239 2.359 30 40 CEEB O=C(Cc1ccc(Br)cc1)/N=C1\NCCS1 6078653 MKWFYFUBHPFJJD-UHFFFAOYSA-N 299.193 2.211 30 40 CEEB N/C(=N\O)[C@H](O[C@H]1CCCCO1)c1ccccc1 5666535 VMFUVRVSMBFNEG-NWDGAFQWSA-N 250.298 2.017 30 40 CEEB CC(C)C[C@@H]1NC(=O)N(Cc2cccc(C#N)c2)C1=O 9595845 BCDTXEWUOLYKSG-ZDUSSCGKSA-N 271.320 2.025 30 40 CEEB C=C(C)CSCCCN1C(=O)NC(C)(C)C1=O 89914073 QWSPJDKKRTXVFU-UHFFFAOYSA-N 256.371 2.016 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C\c2ccccc2Cl)n1 31667449 FFBZGVRBIPBPHE-AUWJEWJLSA-N 262.700 2.178 30 40 CEEB CC(C)(C)OC(=O)CCSc1cnc(C#N)cn1 225646816 IZONJTOWBMNJQR-UHFFFAOYSA-N 265.338 2.172 30 40 CEEB CNC(=NCc1ccc(C)cc1OC(C)(C)C)NC 84733830 JCCMZEYAOIWACQ-UHFFFAOYSA-N 263.385 2.467 30 40 CEEB C=CCN1C(=O)CCC12CCN(Cc1ccco1)CC2 96075404 IJRDBRLXCNAFTI-UHFFFAOYSA-N 274.364 2.423 30 40 CEEB Cc1ccccc1CN(C)C(=O)[C@@H](C)[n+]1cccc(O)c1 29564737 BKQCXRCWVQOVMQ-CQSZACIVSA-O 285.367 2.208 30 40 CEEB C=CCN(CC(=O)N1CCCC[C@H]1CC)C1CC1 95459167 MFYWYZVVWDGFIA-CYBMUJFWSA-N 250.386 2.428 30 40 CEEB CO/C(O)=N/c1nnc(-c2cccc(OC)c2)s1 16956573 PLEJPNXHZSSBPI-UHFFFAOYSA-N 265.294 2.406 30 40 CEEB COCc1cc(C)nc(N/N=C/c2cccnc2)c1C#N 5394195 SDAJZRZOYJGFJP-GIJQJNRQSA-N 281.319 2.249 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 100184495 WDDAADQWTOOAQF-PKJRCAFQSA-N 290.322 2.116 30 40 CEEB C=CCCC(=O)N[C@H]1CCN(Cc2ccsc2)C1 1565523538 SANUTRVZDITEKI-ZDUSSCGKSA-N 264.394 2.405 30 40 CEEB Cc1ccc([C@@H](O)CNC(=O)c2cccc(C#N)c2)cc1 40089565 WKHWENRGYUELIB-INIZCTEOSA-N 280.327 2.330 30 40 CEEB O=C1C2=C(C(=O)c3ccccc31)C(=O)[C@@H]1CC=CC[C@H]1C2=O 104153710 FJROJMWUOIHKRB-VXGBXAGGSA-N 292.290 2.096 30 40 CEEB C[C@H]1C[C@@H](C)CN(C(=O)COc2cccc(C#N)c2)C1 12985969 AMBRRHIKBPTJPC-BETUJISGSA-N 272.348 2.442 30 40 CEEB CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)o1 4739627 OZHKPSQGSIOBSI-RIYZIHGNSA-N 275.268 2.095 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1 5630988 VNPQDYAUNRJZHE-CQSZACIVSA-N 294.310 2.128 30 40 CEEB COc1ccc(CN2CCC[C@H]2Cn2ccnc2)cc1C#N 195573497 DVDGUGOBJSZXPG-INIZCTEOSA-N 296.374 2.428 30 40 CEEB CCOc1ccc(NC(=O)C(F)(F)F)cc1C#N 225782452 MNZQDYOJMHQFDV-UHFFFAOYSA-N 258.199 2.458 30 40 CEEB CC1(C)OB(c2ccccc2Cn2cccn2)OC1(C)C 169810281 FPPGDBNOVBQKAR-UHFFFAOYSA-N 284.168 2.231 30 40 CEEB Cc1c(/N=N/c2ccc(O)cc2)c(O)n(C)c(=O)c1C#N 5749021 LHYYGSFTNRQDIL-WUKNDPDISA-N 284.275 2.392 30 40 CEEB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)ON=C1CCCC1 6317310 KODNOUNILNTVIJ-GHMZBOCLSA-N 251.282 2.127 30 40 CEEB C=C(C)[C@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12 14611100 DBPWCIPDCMVUFT-GOEBONIOSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro C#CCn1/c(=N/C(=O)C2CC2)sc2cccc(OC)c21 100910260 LBYLASDAOZUAHI-NXVVXOECSA-N 286.356 2.182 30 40 CEEB CCCc1nc(NCCO)c(C#N)c2c1CCCC2 20827781 MKWHCUPMZPAHAT-UHFFFAOYSA-N 259.353 2.189 30 40 CEEB Cc1cc(N2CC[C@H](O)C2)n2c(nc3ccccc32)c1C#N 78495696 MBOBGBZQCQOAPY-LBPRGKRZSA-N 292.342 2.239 30 40 CEEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)NCCc2ccccc2)o1 103504311 VKCBDKDNKAEQDZ-CQSZACIVSA-N 296.326 2.269 30 40 CEEB CCC[C@H](C#N)NS(=O)(=O)c1ccc(CC)s1 42520879 ZVMJDJLFOQBEBF-SECBINFHSA-N 272.395 2.281 30 40 CEEB CCSCC/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48503782 WBYOMOGVALEEJO-UHFFFAOYSA-N 298.389 2.347 30 40 CEEB N#C[C@H](C(=O)NC1CCCCC1)C(=O)C1CCCC1 48541012 MDJQIDZNZMGMHW-ZDUSSCGKSA-N 262.353 2.334 30 40 CEEB O/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1 4489313 FHWLYZJBJCPLTE-XNTDXEJSSA-N 289.360 2.455 30 40 CEEB S=C(NC[C@@H]1CCCO1)N/N=C/C1CCCCC1 6685535 BZWIEHSOKANACN-DGGAMASNSA-N 269.414 2.196 30 40 CEEB N#Cc1ccc(CSc2nnnn2CC(F)(F)F)cc1 69485493 NREBKWJTBIIXRQ-UHFFFAOYSA-N 299.281 2.399 30 40 CEEB Cc1cnn(C[C@@H](C)NCc2cn3ccccc3c2C#N)c1 69778922 HTENZABCIZTYAD-CQSZACIVSA-N 293.374 2.494 30 40 CEEB C=CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(F)cc1F 69738822 JIRXPRSWAWBRCD-NXEZZACHSA-N 268.307 2.306 30 40 CEEB Cc1sc(NC(=O)Cn2cnc(C#N)c2C#N)c(C)c1C 97146330 LPJKNLBONVSQHY-UHFFFAOYSA-N 299.359 2.252 30 40 CEEB Cc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1Cl 98016477 DRWQIOUUYLMDMN-LLVKDONJSA-N 264.712 2.013 30 40 CEEB Cn1cc(C(=O)/C=C/c2ccc(F)c(C#N)c2)cn1 89755115 KZBWOYTXYNTUQG-HWKANZROSA-N 255.252 2.327 30 40 CEEB CCN1CCN(c2ccc(-n3cccc3)cc2C#N)CC1 226280042 STKCSVIFKNWLKW-UHFFFAOYSA-N 280.375 2.491 30 40 CEEB O=c1cc(C(F)F)n(C[C@@H]2CO2)c2ccccc12 96529334 YHIDCCPIIPGQDZ-MRVPVSSYSA-N 251.232 2.338 30 40 CEEB N#Cc1ccc(N2CCC(c3cn[nH]c3)CC2)nc1 97201889 KMOIRTJYVPHZDF-UHFFFAOYSA-N 253.309 2.060 30 40 CEEB C=C(C)COC(=O)c1ccc(NC(=O)CC#N)cc1 12820337 SSXIKFHICPPXNA-UHFFFAOYSA-N 258.277 2.272 30 40 CEEB CCCCCSCOCC#CCN1CCOCC1 19419524 CTIMEXBPVWPLGW-UHFFFAOYSA-N 271.426 2.220 30 40 CEEB N#Cc1ccccc1Cn1cnc2ccccc2c1=O 5167028 ZHIHAIXTSCYCQJ-UHFFFAOYSA-N 261.284 2.316 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1 100175948 HASCZOCJFIQCNO-LYTQTMBISA-N 280.327 2.218 30 40 CEEB C=CCN(CC=C)C[C@H](O)COCc1cccs1 40459242 SUFBXBJHLFKZCD-ZDUSSCGKSA-N 267.394 2.300 30 40 CEEB CC(C)(C)N1C/C(=N/Cc2ccccc2)O[S@@]1=O 386598 WBNQKKRKDNBYCN-RXXLQFRUSA-N 266.366 2.295 30 40 CEEB Cc1nn(CC(C)C)c(C)c1C/C(O)=N/c1ncn[nH]1 23141666 ODKOHWNYWQFBEG-UHFFFAOYSA-N 276.344 2.105 30 40 CEEB N#C[C@@]1(NC(=O)/C=C/c2ccc(F)cc2)CCSC1 58161044 XWJGTFGCFFDYOV-ZRFDWSJLSA-N 276.336 2.354 30 40 CEEB CN(C)[C@@H](CNC(=O)c1cccc(C#N)c1)c1ccco1 3413548 HZCOJOLZQKIVSC-AWEZNQCLSA-N 283.331 2.184 30 40 CEEB C=CCNC(=O)CCC(=O)NC12CC3CC(CC(C3)C1)C2 4603986 LWPVWKSVUMPLFZ-UHFFFAOYSA-N 290.407 2.154 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccccc2OC)C1=O 15012727 XISIWZOKYYHIMV-XFXZXTDPSA-N 273.313 2.365 30 40 CEEB Cc1ccc(/C(O)=N/S(=O)(=O)c2ccncc2)c(C)c1 84133189 YIFQKBDRZBYRGP-UHFFFAOYSA-N 290.344 2.392 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccnc1 18179745 LXEDDQHEEQDUIL-CQSZACIVSA-N 295.346 2.331 30 40 CEEB COc1ccc([C@@H](C#N)NC(=O)c2ccc[nH]2)c(OC)c1 69970928 FWBJUCDOOPKANL-CYBMUJFWSA-N 285.303 2.027 30 40 CEEB Cn1cc(C#N)cc1C(=O)O[C@@H]1[C@H]2CCO[C@@H]2C12CCC2 89754970 GDXINEXQMUSBTN-FPMFFAJLSA-N 286.331 2.011 30 40 CEEB CC(=O)c1sc(NC(=O)CN2CCCC2)c(C#N)c1C 409384451 CCRNOBDVIKDTSL-UHFFFAOYSA-N 291.376 2.165 30 40 CEEB N#Cc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c(N)c1 78406743 SRNVHXBECPSMSE-UHFFFAOYSA-N 285.254 2.429 30 40 CEEB CC1CCN(C(=O)[C@@H](C)O/N=C(/N)c2cccs2)CC1 78695650 QWKQWIRKNOKLKW-LLVKDONJSA-N 295.408 2.032 30 40 CEEB FC(F)(F)[C@H](OC[C@H]1CO1)c1ccc2c(c1)OCCO2 95096008 RRJGCQDITQOQDN-BXKDBHETSA-N 290.237 2.477 30 40 CEEB CC(C)(C)OC(=O)NC1CCC(N)(CC#N)CC1 575441366 HIXCCMDHUUWELA-UHFFFAOYSA-N 253.346 2.065 30 40 CEEB Cc1cc2nn(C)cc2cc1B1OC(C)(C)C(C)(C)O1 169810048 HZIWNYXGDWQSFY-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB C=CCc1cccc(/C=N/N2C(=O)CSC2=S)c1O 6262115 NKYWVXOCFUJSSI-VGOFMYFVSA-N 292.385 2.315 30 40 CEEB C=CCn1c(S[C@H](C)C(N)=O)nnc1-c1ccccc1 2640819 IGHLREQULNXFRF-SNVBAGLBSA-N 288.376 2.097 30 40 CEEB Cc1nnc(NC[C@@H]2Cc3ccccc3O2)c(C#N)c1C 25569667 HWOMLDKNLNLLCD-ZDUSSCGKSA-N 280.331 2.381 30 40 CEEB C=CCOC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 2389699 LAGUHCRPQDBLGF-ZDUSSCGKSA-N 288.303 2.076 30 40 CEEB N#CC1(C#N)[C@@H](c2ccccc2Cl)[C@]1(C#N)C(=O)O 15080741 OHTSDMSZBHUTHG-ZWNOBZJWSA-N 271.663 2.065 30 40 CEEB N#Cc1ccc(S(=O)(=O)NCCc2cccs2)cc1 7310112 MXAMELFRDDGOFU-UHFFFAOYSA-N 292.385 2.141 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccccn2)SC1=S 17163034 QFNHOOBSLKWYKH-NTMALXAHSA-N 262.359 2.469 30 40 CEEB Cc1cnn(C[C@H](C)NCc2cc(C#N)ccc2F)c1 69528299 SJLAVTSXCHBQPB-LBPRGKRZSA-N 272.327 2.381 30 40 CEEB C=CCN(CC=C)C(=O)NCCC(=O)N1CCCC[C@@H]1C 69743735 IFSYFBMSFKXEAH-AWEZNQCLSA-N 293.411 2.161 30 40 CEEB N#Cc1cc(F)c(N2CCC[C@@H](C3OCCO3)C2)c(F)c1 71904177 XXUBJLGZJVIQRZ-LLVKDONJSA-N 294.301 2.426 30 40 CEEB N#Cc1cccc(CN2CCC(C(=O)NC3CC3)CC2)c1 55913867 IVTSSZGTDXOYFB-UHFFFAOYSA-N 283.375 2.049 30 40 CEEB CN(C/C(O)=N/S(=O)(=O)C1CCCC1)c1ccccc1 89240396 ALHMXAKCNWOROH-UHFFFAOYSA-N 296.392 2.352 30 40 CEEB N#CCCCS(=O)(=O)/N=C(\O)c1coc2ccccc12 96493327 REJCLTZMIUPTNO-UHFFFAOYSA-N 292.316 2.371 30 40 CEEB C[C@H]1CN(CCCCNc2cc(C#N)ccn2)C[C@H](C)O1 283946341 YEODSSUMMFQDPJ-KBPBESRZSA-N 288.395 2.255 30 40 CEEB C#Cc1cccc(NC(=O)NCCc2ccccn2)c1 43986293 IQYCRZIYYHCFTA-UHFFFAOYSA-N 265.316 2.427 30 40 CEEB CC(C)c1ccc(OCC(=O)/N=C2/NCCS2)cc1 803481 QCORSLKKWMTCMZ-UHFFFAOYSA-N 278.377 2.408 30 40 CEEB CCOC(=O)C1CCN(Cc2cc(C#N)ccc2F)CC1 20362223 YVINEAWTTUXDSC-UHFFFAOYSA-N 290.338 2.472 30 40 CEEB N#Cc1ccc(CN2CCN(C(=O)C3CCCC3)CC2)cc1 23624022 FDWCDGLABNCKGU-UHFFFAOYSA-N 297.402 2.393 30 40 CEEB Cc1sc(NC(=O)N2CCOCC2)c(C#N)c1C 24562537 SLQWEIFJDPEBHN-UHFFFAOYSA-N 265.338 2.101 30 40 CEEB COc1cccc(C#CCOC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c1 107069666 ICEGOSKTWKSRCC-BZUAXINKSA-N 286.327 2.157 30 40 CEEB COCCNC(=S)N/N=C/c1ccc(C(C)C)cc1 3283968 JTCPOPJODZYEKR-MHWRWJLKSA-N 279.409 2.254 30 40 CEEB C=CCN(CCO)C(=O)N[C@H]1C[C@H]1C1CCCCC1 84638121 DSGKCWVHJBFTCQ-KBPBESRZSA-N 266.385 2.145 30 40 CEEB Cn1cc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cn1 36610900 FCWUUPKBHWFZEB-UHFFFAOYSA-N 292.224 2.020 30 40 CEEB CCc1cc(C(=O)N(C)Cc2cccc(C#N)c2)[nH]n1 29287630 GQDSIYHUTJMAAT-UHFFFAOYSA-N 268.320 2.116 30 40 CEEB CC(C)N1C[C@H](Nc2cccc(F)c2C#N)CC1=O 60362938 KCHFXQNCOYKQHW-SNVBAGLBSA-N 261.300 2.119 30 40 CEEB O=C(N=C1N[C@H]2CCCC[C@H]2N1)c1ccc(Cl)cc1 13778830 CHDLHSMSKMLNKX-TXEJJXNPSA-N 277.755 2.340 30 40 CEEB N#CCN1CCO[C@H](c2ccccc2Br)C1 69420181 TZSFRVNDNFUZAJ-LBPRGKRZSA-N 281.153 2.346 30 40 CEEB CC[C@@H](CO)Nc1nc(C(F)(F)F)ccc1C#N 71908964 XWMYGRKJXBLFHC-QMMMGPOBSA-N 259.231 2.155 30 40 CEEB CCN(C)CCN/C(=N/[C@H](C)c1cccs1)NC1CC1 95948134 LMZDDDKFEUTBMA-GFCCVEGCSA-N 294.468 2.458 30 40 CEEB N#Cc1ccc(SCCOCCO)c(Cl)c1 89768262 ISJWXPBAOOYZHV-UHFFFAOYSA-N 257.742 2.313 30 40 CEEB C#CCOC(=O)c1ccc(OCc2cccnc2)c(OC)c1 216845130 UXSKTIMDOPHSHC-UHFFFAOYSA-N 297.310 2.459 30 40 CEEB CCC1=C(C)C(=O)[C@H](C)C[C@@]12C(=O)CC[C@H]2C(=O)O 77257441 LFDLVXYMKUPPOT-OTDPEBBPSA-N 264.321 2.372 30 40 CEEB biogenic,in-vitro C=CCN(CC=C)C(=O)CCc1c(C)nn(C)c1C 53954071 HULQUQPLNAQPBB-UHFFFAOYSA-N 261.369 2.170 30 40 CEEB N#Cc1ccc(F)c(COc2ccccc2C(N)=O)c1 10611221 KUPNOPZTFZKRJM-UHFFFAOYSA-N 270.263 2.375 30 40 CEEB CCOC(=O)C(=CNc1ccc(F)c(F)c1)[N+](=O)[O-] 2049298460 XYPGJHIEXAGKQL-UHFFFAOYSA-N 272.207 2.058 30 40 CEEB N#Cc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1 4107442 VROSEKICHDIJFW-UHFFFAOYSA-N 291.270 2.256 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1ccc2c(c1)OCCO2 42296404 CCWHWOXZILOGHC-NSHDSACASA-N 274.320 2.080 30 40 CEEB N#CCCn1cnc2sc3c(c2c1=O)CCCC3 7375756 TZIFHNDOIRCQBS-UHFFFAOYSA-N 259.334 2.250 30 40 CEEB C=C(C)CN[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1 71877573 GGNIXJYXKJJVNS-CYBMUJFWSA-N 276.384 2.077 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1 24434376 LYAXTZDWAGZMBC-UHFFFAOYSA-N 281.271 2.411 30 40 CEEB C=C(C)CN[C@H]1CCCN(Cc2noc(C3CC3)n2)C1 71877574 GGNIXJYXKJJVNS-ZDUSSCGKSA-N 276.384 2.077 30 40 CEEB N#CCC(=O)Nc1ccc([N+](=O)[O-])cc1Br 12650269 IYMMEPYDRFOIEU-UHFFFAOYSA-N 284.069 2.209 30 40 CEEB COCCN1[C@H](C)CN(Cc2cc(C#N)cs2)C[C@H]1C 93479268 YMMVFMWERHPFES-CHWSQXEVSA-N 293.436 2.161 30 40 CEEB C=C(C)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C 9457978 QKPSUZNOTFYTCU-UHFFFAOYSA-N 251.282 2.151 30 40 CEEB CC(C)CCC(=O)NCC(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 96408492 MKTCLGPVWKIXNP-CJNGLKHVSA-N 293.411 2.127 30 40 CEEB C#CCOC1CCN(c2ncc([N+](=O)[O-])cc2Cl)CC1 95398937 DKGUUHKMYFMNMU-UHFFFAOYSA-N 295.726 2.262 30 40 CEEB C#CCC(C)(C)COC(=O)c1c(C)nn2cccnc12 95467958 OSUJNBSQQRSYCN-UHFFFAOYSA-N 271.320 2.244 30 40 CEEB C[C@@H](SC1=CC(=O)c2ccccc2C1=O)C(=O)O 28460662 OUFIZXDVAUZHEC-SSDOTTSWSA-N 262.286 2.156 30 40 CEEB C=CCNC(=O)[C@@H](C)N1C(=O)CCCc2ccccc21 227168750 AXKHVHIZAAWUFP-GFCCVEGCSA-N 272.348 2.047 30 40 CEEB C#CCCCCNC(=O)NC[C@H]1COC2(CCCCC2)O1 95463082 DEKJGXMCKCVZKF-AWEZNQCLSA-N 294.395 2.165 30 40 CEEB C=CCNc1nn(-c2ccc(C)cc2C)nc1C#N 256048463 TXMJKMVWLQRDSV-UHFFFAOYSA-N 253.309 2.354 30 40 CEEB COc1ccccc1[C@H](O)CNc1nnc(C)c(C)c1C#N 40520246 KPWHCUWMWPFHDL-CQSZACIVSA-N 298.346 2.119 30 40 CEEB Cc1ccc(-c2nn(CCC#N)cc2C(=O)N(C)C)cc1 5000368 NSIOUEUDRXKUAC-UHFFFAOYSA-N 282.347 2.474 30 40 CEEB COc1ccc(OC)c(/C=C2\C(=O)C3CCN2CC3)c1 13424245 DCDDXBMYLSHGGN-GXDHUFHOSA-N 273.332 2.339 30 40 CEEB CN(c1ncc(C#N)cc1Cl)C1CN(c2ccccn2)C1 1889114127 RUZICRAFCPXJDE-UHFFFAOYSA-N 299.765 2.327 30 40 CEEB CCOc1ccc(C(=O)/C=C(\O)C(=O)O)c(C)c1 106679706 ZWGJYOPIWOMXAN-GHXNOFRVSA-N 250.250 2.103 30 40 CEEB N#CCC[C@H](C#N)Cn1ncnc1-c1cccc(C#N)c1 78938999 DUBWAGISEOOYSD-CYBMUJFWSA-N 276.303 2.260 30 40 CEEB CCOC(=O)/C(C#N)=N/Nc1cc(Cl)ccc1OC 535467 QNICQODAGRJJEL-MHWRWJLKSA-N 281.699 2.203 30 40 CEEB C=CCCC(=O)N1CCc2ccccc2[C@H]1C(=O)O 54400095 XESDREBWYFOCRH-AWEZNQCLSA-N 259.305 2.163 30 40 CEEB Cc1cc(C)nc(N/C(N)=N\c2cc(C(C)(C)C)no2)n1 19899354 XZJPKUFDOHECEW-UHFFFAOYSA-N 288.355 2.437 30 40 CEEB C=CCN(CC=C)C[C@H](O)COc1ccc(C(C)=O)cc1 44866804 GQXJAQUPZFISTE-INIZCTEOSA-N 289.375 2.303 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CSC(=S)N1CCCC1 5287245 KGQYBZMBQFTSSN-ZDUSSCGKSA-N 299.465 2.155 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nncs1 7194898 XYXKRFDAEJRWTG-KWQFWETISA-N 284.410 2.073 30 40 CEEB Cn1cccc1[C@@H]1COCCN1C(=O)c1cccc(C#N)c1 97379486 CTAFOGHSYBMBAI-INIZCTEOSA-N 295.342 2.110 30 40 CEEB CC/N=C(/NC)N[C@@H]1CCN(Cc2ccccc2)[C@H](C)C1 97021561 RZILWKRTNRYSAR-GDBMZVCRSA-N 288.439 2.224 30 40 CEEB Cc1ccc2cccc(C(=O)N[C@H](C#N)[C@H]3CCOC3)c2n1 95400509 BVRKUWJPDCPSIN-DZGCQCFKSA-N 295.342 2.202 30 40 CEEB N#C[C@H](NC(=O)Cc1cccnc1)c1ccc(F)cc1F 75140719 RDFRWUGREOFALH-AWEZNQCLSA-N 287.269 2.283 30 40 CEEB CN/C(=N/[C@@H]1[C@H]2Cc3ccccc3[C@@H]21)NCc1ccco1 122220340 SAPHFABCZBJXLI-HRCADAONSA-N 281.359 2.283 30 40 CEEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1F 225860017 JXVMYFLFHVSKOK-UHFFFAOYSA-N 286.310 2.282 30 40 CEEB COc1ccc(I)c(C#N)c1 82046600 XRPKJMRKCGAGQJ-UHFFFAOYSA-N 259.046 2.171 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1)NC(=S)N2 95801802 UFLOGXMJFGAFPU-CYBMUJFWSA-N 258.346 2.213 30 40 CEEB CN(C1(C#N)CCC1)S(=O)(=O)c1ccccc1Cl 95995647 JDWPCVPZKCLEQK-UHFFFAOYSA-N 284.768 2.407 30 40 CEEB Cc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2N)cc1 42694 KGQWPBHDNNNEFM-XMHGGMMESA-N 293.330 2.082 30 40 CEEB CC1(C)O[C@H]2C(B3OC(C)(C)C(C)(C)O3)=CC[C@H]2O1 616569255 PHJRIWACSOGBJR-MNOVXSKESA-N 266.146 2.468 30 40 CEEB CCCC/N=C1/S[C@H](CC(=O)O)C(=O)N1CCCC 5950988 ISWVNHCYOWWPRS-WBNXYMAISA-N 286.397 2.361 30 40 CEEB CCOC(=O)C/C(=N\Nc1ccccc1[N+](=O)[O-])OCC 16681946 ZJPGOJSVXGTHCS-NTCAYCPXSA-N 295.295 2.310 30 40 CEEB N#Cc1ccc(NCC[C@@H]2CCCO2)c([N+](=O)[O-])c1 24202841 RODMWVDVKNVJIR-NSHDSACASA-N 261.281 2.447 30 40 CEEB COC(=O)CCCCC#CCCCCC(=O)OC 1720939 ITPSXGVHFDTSOI-UHFFFAOYSA-N 254.326 2.457 30 40 CEEB O=C1CCC/C(=N\NC(=S)NCc2ccccc2)C1 105819169 NQZUBRDJYORNHV-FOWTUZBSSA-N 275.377 2.150 30 40 CEEB N#Cc1ccc(C(=O)Nc2ccccc2C(N)=O)c(F)c1 9141782 MCFKCHGDLWQLSN-UHFFFAOYSA-N 283.262 2.049 30 40 CEEB C[C@@H]1CCCCN1CC(=O)Nc1sccc1C#N 3349917 FCZPEPXMDNQPQQ-SNVBAGLBSA-N 263.366 2.433 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)C1CCCCC1 7016169 DGVXFOKZWVZPBZ-OAHLLOKOSA-N 265.401 2.305 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1ccccc1 225875983 RWTMJDNDLFKBQO-UHFFFAOYSA-N 271.320 2.015 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)c2cn(C)nc2c1 169810040 LEFULFHOXHHVHK-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB CCC(=O)/N=C(\NC(=O)CC)Nc1nc2ccccc2o1 5710656 JBLUBFVIBLUOIO-UHFFFAOYSA-N 288.307 2.059 30 40 CEEB CC(C)=C1C[C@@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)CC1=O 253387439 TXIKNNOOLCGADE-MYZSUADSSA-N 252.354 2.214 30 40 CEEB endogenous,in-man CC(C)[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 101040237 SAXXWQJHVLCOKN-CZPYZCIJSA-N 298.346 2.479 30 40 CEEB C#C[C@H](C)OC(=O)c1ccc(NC(=O)C2CC2)cc1 78046502 PLETVMCIWREAJQ-JTQLQIEISA-N 257.289 2.214 30 40 CEEB C=C(Cl)CSc1ccc(S(=O)(=O)N(C)C)cn1 12545631 IZJQFAYLZXSTDK-UHFFFAOYSA-N 292.813 2.177 30 40 CEEB C=CCNC(=O)CN[C@@H](C)c1ccc(Cl)cc1 57878194 UEVCAHJYGRQTCL-JTQLQIEISA-N 252.745 2.293 30 40 CEEB CCN(C[C@H]1CCOC1)C(=O)/C=C/c1ccc(C#N)cc1 58171545 DFVUNPYKKFAJOD-KXPUMZMLSA-N 284.359 2.456 30 40 CEEB CCC(CC)NC(=O)COC(=O)c1ccc(C#N)cc1 3296371 DNSQSRZMUFLOPI-UHFFFAOYSA-N 274.320 2.020 30 40 CEEB N#Cc1cccc(NS(=O)(=O)c2ccccc2C#N)c1 12631450 KEYYAXJEVOFIJM-UHFFFAOYSA-N 283.312 2.231 30 40 CEEB CC(C)C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 45733204 AOWOQAGWHKBJHZ-UHFFFAOYSA-N 272.352 2.012 30 40 CEEB C#CCn1cc(/C=C2/NC(=O)N(CC)C2=O)c2ccccc21 4678257 OGJLNBUZPZNGDJ-GXDHUFHOSA-N 293.326 2.187 30 40 CEEB CC1(C)CC(=O)C=C(N2CCN(c3ccccn3)CC2)C1 7003536 VNLMLXCMBHLHNF-UHFFFAOYSA-N 285.391 2.477 30 40 CEEB C#CCOc1cc(F)ccc1N[C@@H]1CCN(C2CC2)C1=O 81159881 HYJSTKSKDDWKNN-CQSZACIVSA-N 288.322 2.013 30 40 CEEB CCOC[C@H]1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1 81427150 IFTQNJGIGIQKTO-MOEXGYKKSA-N 284.359 2.456 30 40 CEEB C=CCCOC(=O)[C@@H](C)NC(=O)C1CCCCC1 84098938 PTERYHZIFOEPDX-LLVKDONJSA-N 253.342 2.191 30 40 CEEB CCN(C[C@@H](C)C#N)c1nccc(C(F)(F)F)n1 72291159 CUGHLCYBBOQWKA-QMMMGPOBSA-N 258.247 2.481 30 40 CEEB N#Cc1cccc(N2CCO[C@@H](c3cccc(O)c3)C2)n1 89601982 YXEKAIHWQMIRKA-OAHLLOKOSA-N 281.315 2.237 30 40 CEEB Cc1c(-c2c(C#N)c(N)nc3c2CCCC3)cnn1C 18194553 FVTYZOBYEMBCHS-UHFFFAOYSA-N 267.336 2.123 30 40 CEEB CC(=O)/C(=C/c1ccc(F)cc1)C(=O)CCN(C)C 1585817 ANTJORVJBMIGPI-UVTDQMKNSA-N 263.312 2.319 30 40 CEEB CCc1nnc(N[C@H]2C[C@H]3CC[C@H]2O3)c(C#N)c1CC 108104855 UYVYZAVMMHQZQY-BIGNPOOSSA-N 272.352 2.205 30 40 CEEB N#Cc1cccc(CSc2n[nH]c(=O)n2C2CC2)c1 9482999 UKJHVIWWZKJSKY-UHFFFAOYSA-N 272.333 2.070 30 40 CEEB N#Cc1ncn(Cc2ccccc2Oc2cccnc2)n1 50247560 TZPIXNIVNVAZOA-UHFFFAOYSA-N 277.287 2.385 30 40 CEEB N#Cc1ccc(O[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])c1 43414619 INWHEUZGJOEODT-AAEUAGOBSA-N 262.265 2.149 30 40 CEEB N#Cc1cccc(NC(=O)N2CCCN(C3CC3)CC2)c1 57988037 ZYLQSVYEDQUNKJ-UHFFFAOYSA-N 284.363 2.260 30 40 CEEB O=C(CSCc1ccncc1)NCC#Cc1ccccc1 58062412 KBGYMYSYCYXUDX-UHFFFAOYSA-N 296.395 2.483 30 40 CEEB Cc1sc2ccccc2c1S(=O)(=O)NCC#N 89534471 NEWKLWRTPQOIDV-UHFFFAOYSA-N 266.347 2.012 30 40 CEEB Cc1cc(C)n(Cc2ccccc2C#N)c(=O)c1C#N 408602539 CHTVVJFLOSXPDT-UHFFFAOYSA-N 263.300 2.257 30 40 CEEB O=S(=O)(/N=C(\O)c1coc2ccccc12)N1CCCC1 79101941 WKEJGJIBYINZLL-UHFFFAOYSA-N 294.332 2.078 30 40 CEEB C=CCOc1ccc(NC(=O)C2(C)COC(=O)OC2)cc1 225913739 KKEFTPNKZFNXFE-UHFFFAOYSA-N 291.303 2.363 30 40 CEEB C#CCOc1ccc(/C=C2\C(=O)ON=C2C)cc1OCC 96193644 FIEXIANEWJDMNN-LCYFTJDESA-N 285.299 2.413 30 40 CEEB C[C@H]1CCC[C@@](C#N)(NC(=O)[C@@H](C)n2cccn2)C1 96408483 SCEQJKBJFPRFTH-OUCADQQQSA-N 260.341 2.033 30 40 CEEB CCCCCCCC[C@@H](C(=O)O)[C@@H](O)CC(=O)O 38143774 ROYIOVVKJBERGN-MNOVXSKESA-N 260.330 2.273 30 40 CEEB biogenic,in-vitro COC(=O)c1ccc2c(c1)C(Br)=CC2=O 1857791602 WPVUELSDBGETTO-UHFFFAOYSA-N 267.078 2.405 30 40 CEEB C[C@H]1C(=O)N(CC#N)C(=O)N1c1ccc(Cl)cc1 21269301 IBTXRYROMHYQKE-QMMMGPOBSA-N 263.684 2.021 30 40 CEEB Nc1ccc([S@@](=O)ONc2ccc(F)cc2)cc1 4707931 SRSBRVPSDVZTCO-GOSISDBHSA-N 266.297 2.474 30 40 CEEB COCCOC(=O)c1c(C)oc2ccc(OCC#N)cc12 2277071 MMIKOBIAKVAEMP-UHFFFAOYSA-N 289.287 2.447 30 40 CEEB C=CCN1C(=O)c2ccccc2N[C@H]1c1csnn1 48622102 ATOPYHRRWKKNFL-GFCCVEGCSA-N 272.333 2.291 30 40 CEEB C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccco1 7703646 DLPDDCQIDYTDSX-JTQLQIEISA-N 276.317 2.191 30 40 CEEB C#C[C@]1(CO)COc2ccccc2N1Cc1ccccc1 306145953 XAZWSTOKUDJSKV-SFHVURJKSA-N 279.339 2.450 30 40 CEEB Cc1nc(CN(C)C(=O)[C@H](C#N)CCc2ccccc2)no1 252479352 BDJTUUNBCJMPQE-AWEZNQCLSA-N 298.346 2.109 30 40 CEEB N#C[C@H]1CNC[C@@H]1c1ccc(Br)cc1 260428515 YLMNQDCQDBVXNW-GXSJLCMTSA-N 251.127 2.276 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1 260825964 XJBILXUHCLLZCL-LBPRGKRZSA-N 276.384 2.215 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cccnc2)cc1 158142 UGJUWYFQFXUSMM-UHFFFAOYSA-N 291.332 2.105 30 40 CEEB CS[C@H](CO)[C@@H](C)Nc1ccc(F)cc1C#N 89598390 QTTHIPUPKLDJRV-PRHODGIISA-N 254.330 2.222 30 40 CEEB C/C(=N/NC(N)=S)c1cccc(C(F)(F)F)c1 5412108 TZKDKVOAUCBYJK-UUASQNMZSA-N 261.272 2.263 30 40 CEEB N#C/N=C(\NCCc1ccccc1Cl)c1cncc(N)c1 1537646 NDGLGOGSZCDCPI-UHFFFAOYSA-N 299.765 2.377 30 40 CEEB C=C(C)[C@@H](Cc1ccccc1)S(=O)(=O)CC(C)=O 478201 ZNHCNUPWYOYGAY-CQSZACIVSA-N 266.362 2.178 30 40 CEEB C#Cc1cccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 40526905 PTYWCHJXEYXCMZ-RYUDHWBXSA-N 258.321 2.309 30 40 CEEB N#CCCCn1c(-c2ccc(Cl)cc2)noc1=O 4966411 BDSUKQWCFYYXKM-UHFFFAOYSA-N 263.684 2.460 30 40 CEEB C(=N/Nc1nnn(Cc2ccccc2)n1)\c1ccccc1 6575313 KFHMAIBXGBCAJT-LFIBNONCSA-N 278.319 2.167 30 40 CEEB C=CCNC(=O)c1nnn(-c2ccc(C)c(C)c2)c1C 51318202 OLDSWWOTONIARK-UHFFFAOYSA-N 270.336 2.108 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C[n+]1cc[nH]c1)C2 100957889 LTZFOOADLRHJGF-HUBLWGQQSA-O 263.361 2.060 30 40 CEEB C[C@@H]1/C(=N/O)C[C@H]2[C@@]3(C)CC[C@@]2([C@@H](C)C(=O)O)C(=O)[C@@H]13 103922962 BJIIFJBQXSBHIQ-ZZAHIYJVSA-N 279.336 2.179 30 40 CEEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCCCC1 3536910 JDRMCNIYSJSTQO-LBPRGKRZSA-N 257.337 2.371 30 40 CEEB CSCc1cc(C(=O)NC2(C#N)CC2)ccc1F 96445299 BIMOEUZQOAKRHO-UHFFFAOYSA-N 264.325 2.475 30 40 CEEB CCOc1ccc(/C=N/n2c(S)nnc2CC)cc1 5547818 PIOXIPRJMAKQNK-NTEUORMPSA-N 276.365 2.410 30 40 CEEB N#Cc1ccc(NCc2cccc3c2OCCO3)nc1 67095870 BFLWHGANGOQSNY-UHFFFAOYSA-N 267.288 2.337 30 40 CEEB N#CCCCN[C@H](CO)c1ccc(Cl)c(F)c1 96006516 LMRXUHVZDHVHAX-GFCCVEGCSA-N 256.708 2.406 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1C 71900168 SUUSYWCJUWVTDK-KGLIPLIRSA-N 287.319 2.215 30 40 CEEB C[C@H]1CCCCN1C(=O)[C@@H](C)NCc1ccc(C#N)cc1 71924569 UZYLGCWDBMXBRI-UONOGXRCSA-N 285.391 2.437 30 40 CEEB CNC(=O)CON=C1c2ccccc2-c2ccccc21 25588845 SKPODRKQRMXOML-UHFFFAOYSA-N 266.300 2.182 30 40 CEEB O=C(O)c1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cn1 31342705 QODVDQMYTMDSTA-CHHVJCJISA-N 286.247 2.134 30 40 CEEB CSc1ccc(O[C@@H](C)C(=O)NC[C@@H](C)C#N)cc1 76998132 UGFZPLNSKACWPL-QWRGUYRKSA-N 278.377 2.452 30 40 CEEB C=CCNC(=S)Nc1ccc(C(=O)O)cc1C 216927793 QREHYXUKTMCZLZ-UHFFFAOYSA-N 250.323 2.166 30 40 CEEB N#Cc1cc(N)c(N2CCCCC2)n1C[C@H]1CCCO1 225865263 XLIFHKFEZTVEOZ-CYBMUJFWSA-N 274.368 2.111 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1 227115034 LGGTWRLPBQXCQX-ZDUSSCGKSA-N 292.766 2.133 30 40 CEEB N/C(=N\c1ccc(F)cc1)Nc1ncccc1[N+](=O)[O-] 225243220 QAVXLWPQPLFTFZ-UHFFFAOYSA-N 275.243 2.187 30 40 CEEB COc1cccc(/C=C/C(=O)c2cnn(C)c2)c1OC 49151475 VEVFQBVSGLVDJL-BQYQJAHWSA-N 272.304 2.333 30 40 CEEB Oc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1 2789819 SLURPKYHJKPPPQ-WLRTZDKTSA-N 270.264 2.092 30 40 CEEB CC[C@]1(C)NC(=O)N(/N=C/c2ccc(C)s2)C1=O 2632441 XSYGEUDRWBGQFE-ALFJJAPYSA-N 265.338 2.111 30 40 CEEB N#CC(NC(N)=O)(c1ccccc1)c1ccccc1 1674594 XRIPSZUTPGOJKM-UHFFFAOYSA-N 251.289 2.122 30 40 CEEB O=C(C[n+]1cccc(O)c1)c1ccc(OC(F)F)cc1 7644560 RFONJHUVZWALHN-UHFFFAOYSA-O 280.250 2.164 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccco1 20638101 VPNQOUWNXGHDQQ-ZANVPECISA-N 278.271 2.311 30 40 CEEB C=CCC(=O)N1CC[C@]2(CCCN(CC(C)(C)C)C2=O)C1 12762610 KDLRBKMTVBWIKV-QGZVFWFLSA-N 292.423 2.450 30 40 CEEB C=C(Br)CNC(=O)N1CCS[C@H](C)[C@@H]1C 95960279 PQUMBPRXZKVLGV-DTWKUNHWSA-N 293.230 2.430 30 40 CEEB C[C@@H](CC#N)NC(=O)/C=C/c1nc2ccccc2o1 95957167 PDPYGVNFYRBFDW-FGEFZZPRSA-N 255.277 2.259 30 40 CEEB COC[C@@]1(C#N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 218353686 RDULZLRQDNYKOA-RWMBFGLXSA-N 299.779 2.007 30 40 CEEB C=CCNC(=O)c1ccccc1NC(=O)NCCC 225772538 KAGRVQWXVXTDCZ-UHFFFAOYSA-N 261.325 2.134 30 40 CEEB CCNC(=S)N/N=C1/CCCOc2ccc(C)cc21 56683639 OHKRHNGQZQDBIF-VBKFSLOCSA-N 277.393 2.356 30 40 CEEB C#C[C@](C)(CC)NC(=O)c1cc(OC)c(OC)c(OC)c1 100066 ITWPFMVALYGYGM-MRXNPFEDSA-N 291.347 2.244 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)c1ccc(-c2nc(C)cs2)cc1 103735820 NAYQDPQWMSPIIL-GFCCVEGCSA-N 299.355 2.187 30 40 CEEB N#Cc1ccc(C(=O)Nn2cnc3ccccc32)cc1 12551856 KHSTZIPJFLKDKL-UHFFFAOYSA-N 262.272 2.292 30 40 CEEB NC(=S)N/N=C/c1cc2ccccc2nc1Cl 56673136 CGJGGSPYFVUYDS-MKMNVTDBSA-N 264.741 2.055 30 40 CEEB N#Cc1ccc(CO/N=C2/CCN(C3CC3)C2)cc1 57996683 LBAOZJOHHMKBRN-VKAVYKQESA-N 255.321 2.299 30 40 CEEB CC(C)C[C@H](CCO)CNC(=O)C1(C#N)CCCC1 84457025 PTJLPHQFOFYSAN-ZDUSSCGKSA-N 266.385 2.231 30 40 CEEB C=CCNS(=O)(=O)c1cc(OCC)c(C)cc1OCC 36638838 QWRYUDHWSQKYAJ-UHFFFAOYSA-N 299.392 2.257 30 40 CEEB CCNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1 5119775 ROQHVKSPGLEAKP-LZYBPNLTSA-N 287.335 2.496 30 40 CEEB C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)OCC#N 7296066 ZXXBCMXQGNVMCD-QMMMGPOBSA-N 266.278 2.142 30 40 CEEB CC[C@@](C)(C#N)NC(=O)COc1ccc(F)cc1F 69452516 DLHOOLVHUVPHMA-ZDUSSCGKSA-N 268.263 2.152 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccncc1 20638075 ZEJKCNBSVGTDNP-SMDDNHRTSA-N 289.298 2.113 30 40 CEEB N#Cc1cc(N[C@H]2CC(=O)N(C3CC3)C2)nc2ccccc12 95406854 AOVMEKZOOLVBQA-LBPRGKRZSA-N 292.342 2.282 30 40 CEEB C=C(C)COCCNC(=O)N[C@@H]1CC(C)(C)OC1(C)C 97233573 UGGADRPCFVXJAD-GFCCVEGCSA-N 284.400 2.224 30 40 CEEB C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21 253390664 NQJVZXLJUUTCFR-OLZLDLMTSA-N 266.337 2.053 30 40 CEEB biogenic,in-vitro O=C(/N=C1\NCCS1)[C@H]1C[C@H]1c1ccc(F)cc1 54116532 SSYQNWVOFMAKBO-QWRGUYRKSA-N 264.325 2.148 30 40 CEEB C#CCNC(=O)CSc1nc2ccccc2s1 9376572 BIPYHYKHYXIMPE-UHFFFAOYSA-N 262.359 2.138 30 40 CEEB CN(C)/N=C/c1ccc(OC(=O)c2ccccn2)cc1 1464995 JEICHLHGUBDOTH-GZTJUZNOSA-N 269.304 2.196 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100262517 HDTIMHHDYBVFIQ-BETUJISGSA-N 254.289 2.238 30 40 CEEB CN(C)OC(=O)c1cccn2cc(-c3ccccc3)[n+](C)c12 387448 FZWQMOBEFYMODM-UHFFFAOYSA-N 296.350 2.064 30 40 CEEB CCCCN(C)S(=O)(=O)Nc1ccc(CC#N)cc1 71905602 WZJPBPVAZRJPJT-UHFFFAOYSA-N 281.381 2.141 30 40 CEEB C#CCCc1nn(-c2ccccc2)c(OC)c1C=O 1550779 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XEWRILMIXBKJIX-OAHLLOKOSA-N 290.388 2.062 30 40 CEEB CC/N=C(\NCc1noc(C)n1)N[C@H]1CCC[C@@H](CC)C1 88965653 NXOZSFWKFJVILF-OLZOCXBDSA-N 293.415 2.402 30 40 CEEB N#Cc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409106150 MHUMICQRVPYWBZ-CXUHLZMHSA-N 267.248 2.307 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2[N+](=O)[O-])nc1 31342675 YQEGEQMHULPPQQ-AUWJEWJLSA-N 287.235 2.344 30 40 CEEB CCOC(=O)C/C(C)=N/[C@H](C(=O)O)c1ccccc1 5854881 KPESVSQIGRIMDY-LERPTODRSA-N 263.293 2.226 30 40 CEEB C[C@@H]1CCc2c(sc(NC(=O)/C=C/C(=O)O)c2C#N)C1 411687 MSOUYIUVVDCPNH-WTSVBCDHSA-N 290.344 2.324 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H]2Cc3ccccc3CO2)c1 225785451 WUVRCKILJMSTJL-QGZVFWFLSA-N 292.338 2.430 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)cc1 3216300 YDTSQPXRTRHCEE-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB C=CCOc1ccc(/C=N/n2c(C)nnc2S)cc1 6888564 WBOATQUBHOQLCZ-NTEUORMPSA-N 274.349 2.322 30 40 CEEB COc1cc(CNC(=O)Nc2cccc(C#N)c2)ccn1 43329321 ACZVXWDLHYURGH-UHFFFAOYSA-N 282.303 2.284 30 40 CEEB Cn1cnc(CNc2ccc(Br)cc2C#N)n1 96008554 GLDKQSKAPOQGAZ-UHFFFAOYSA-N 292.140 2.061 30 40 CEEB N#CCCN(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 25181071 NJNVQYRONPOTPQ-UHFFFAOYSA-N 283.375 2.457 30 40 CEEB N#CCOc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cn1 408912151 PSLROTWEZAIQRF-MFOYZWKCSA-N 297.274 2.338 30 40 CEEB CC(C)(C#N)c1ccccc1CSC[C@H](O)CO 96480831 OBRINNWQQMZSEN-GFCCVEGCSA-N 265.378 2.074 30 40 CEEB Cc1c(/C=N/O)c(O)n2c(nc3ccccc32)c1C#N 3026035 YZCLPLJETGGTIN-FRKPEAEDSA-N 266.260 2.181 30 40 CEEB CO[C@H](O)/C(C#N)=N/Nc1ccc(Cl)c(Cl)c1 5660927 SRMNZXMIWZKXFJ-CNOAHFENSA-N 274.107 2.250 30 40 CEEB [BH3-][P@+](C)(CC[P@+]([BH3-])(C)C(C)(C)C)C(C)(C)C 169806087 IGXXXTFYVJAGJI-HZPDHXFCSA-N 261.976 2.439 30 40 CEEB C=C(Cl)CN1CCN(C(=O)c2ccccc2)CC1 40466177 ZMXIMWRKVPFDMO-UHFFFAOYSA-N 264.756 2.197 30 40 CEEB N#Cc1ccc(C(=O)NCC[C@H](O)c2ccsc2)cc1 217525208 VOBCAAHQDWTDSN-AWEZNQCLSA-N 286.356 2.473 30 40 CEEB CC(=O)c1ccccc1NCC(=O)NC1(C#N)CCCC1 30291491 IDXLBNASGBFNKT-UHFFFAOYSA-N 285.347 2.254 30 40 CEEB Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2F)n1 429968 QYYHGOXQGSEWMS-RQZCQDPDSA-N 298.325 2.410 30 40 CEEB CCN(Cc1nnnn1C1CC1)[C@@H](C)c1ccc(C#N)cc1 52828294 ZLNXWNQAAVIQLC-LBPRGKRZSA-N 296.378 2.463 30 40 CEEB O=S(=O)(c1ccccc1)N(C[C@H]1CO1)c1ccccc1 380629 KXVMOKANHHXLSB-AWEZNQCLSA-N 289.356 2.281 30 40 CEEB COc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1 973208 QLFIHJTYWDYGEB-UHFFFAOYSA-N 281.315 2.189 30 40 CEEB N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc(F)cc1 103717642 NDDRPYWIEBGERN-GFCCVEGCSA-N 283.262 2.182 30 40 CEEB Cc1ccsc1/C=N/N1C(=O)CSC1=S 1438331 XIZJIOUILWDCFG-ONNFQVAWSA-N 256.377 2.251 30 40 CEEB C/C(=N\Nc1nc(=O)c(C)n[nH]1)c1cccc2ccccc12 44392460 AEVHAXVQUQZMLV-VCHYOVAHSA-N 293.330 2.463 30 40 CEEB N#CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)C1CC1 58308449 GSTDVXMTKKTFSG-UHFFFAOYSA-N 278.695 2.197 30 40 CEEB CC(C)(C#N)C(=O)NC1CCN(c2cccc(F)c2)CC1 71915278 AYGDOAVVNYDFOW-UHFFFAOYSA-N 289.354 2.460 30 40 CEEB Cc1cc(Oc2ccc(C#N)cc2)n2ncnc2n1 14248377 FFSJTSXVIFQMGA-UHFFFAOYSA-N 251.249 2.097 30 40 CEEB C#CCNC(=O)N[C@@H](c1cc(F)ccc1F)C1CC1 96431352 JVDADERTDGCPJY-CYBMUJFWSA-N 264.275 2.348 30 40 CEEB CSc1nncn1/N=C/c1cn(C)c2ccccc12 408813322 PGWGJHFXBPEBBP-VIZOYTHASA-N 271.349 2.374 30 40 CEEB CCNC(=O)c1ccc(Sc2cccc(C#N)c2)nn1 95412195 ISEQYZXPFPMXQG-UHFFFAOYSA-N 284.344 2.249 30 40 CEEB C#CCNC(=O)N(Cc1ccccc1F)C1CCOCC1 95408127 GBYXBXUSXNYTTQ-UHFFFAOYSA-N 290.338 2.150 30 40 CEEB CC(=O)/C=C/[C@@H](O)CCCNC(=O)OCc1ccccc1 36375787 STMLPBMOYVXYLB-FEAKQIBJSA-N 291.347 2.199 30 40 CEEB in-vitro C[C@@H](C#N)N1CCN(c2cccc(Br)c2)CC1 49895756 QTFYBWKHYFCIEL-NSHDSACASA-N 294.196 2.483 30 40 CEEB C#CCOc1c(OCC)cc(Cl)cc1C(=O)O 225281646 DFNRWGLYBDWZHT-UHFFFAOYSA-N 254.669 2.449 30 40 CEEB CC1(C)OB(c2c[nH]c3c(F)nccc23)OC1(C)C 953001916 ASZBMWUAWKDQCZ-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB COC(=O)N1CCC(=NNc2ccccc2[N+](=O)[O-])CC1 54861472 XCFXYTCTMCWPCZ-UHFFFAOYSA-N 292.295 2.225 30 40 CEEB O=S(=O)(/N=C1/CCCCCCN1)c1cccs1 3200044 ZDSZWQRKFNTXNH-UHFFFAOYSA-N 272.395 2.389 30 40 CEEB CO[C@@H]1[C@H](O)CC[C@@]2(CO2)[C@@H]1[C@]1(C)O[C@@H]1CC=C(C)C 5430801 CEVCTNCUIVEQOY-YTQIUSBHSA-N 282.380 2.055 30 40 CEEB Cc1ccc(OCC(=O)N2CCC(C#N)CC2)c(C)c1 41407377 MYQQGLMQODSIRU-UHFFFAOYSA-N 272.348 2.444 30 40 CEEB C[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(C#N)cc1 78897798 YZMRWUDRMPBXKJ-SUMWQHHRSA-N 297.402 2.295 30 40 CEEB CN(C)C(=O)[C@@H]1CCCN(c2c(F)cc(C#N)cc2F)C1 58289427 AZTCNSINLCVIGO-LLVKDONJSA-N 293.317 2.141 30 40 CEEB CCCCCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 105453722 MSLXBXWTLZTSPB-CQSZACIVSA-N 298.427 2.148 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1 10339479 XOKNHCIVZCVOPL-OAHLLOKOSA-N 297.362 2.222 30 40 CEEB N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 12655270 NYBHSOOFKNMQFG-UHFFFAOYSA-N 285.259 2.072 30 40 CEEB C[C@@H](CNC(=O)C1(C#N)CCCC1)N1CCCC[C@H]1C 48778064 ZMVUICAUFYXTEB-KGLIPLIRSA-N 277.412 2.449 30 40 CEEB C=CCNC(=S)N(C)[C@H](C)[C@H](O)c1ccccc1 4043563 RVGIFYZQHXVXGO-YPMHNXCESA-N 264.394 2.101 30 40 CEEB biogenic COc1ccc(C/N=C\c2ccc(OCC(N)=O)cc2)cc1 408962344 HPJKDGJXZQEDBS-ODLFYWEKSA-N 298.342 2.178 30 40 CEEB C[C@@H]([C@@H](C)NCCOc1cccc(C#N)c1)n1cccn1 70018319 IFISYMILGASBKX-KGLIPLIRSA-N 284.363 2.373 30 40 CEEB CC1CCN(/C(N)=N/C[C@@H]2CCCN(C(C)C)C2)CC1 75581927 ORLMAYRTPQXTQW-HNNXBMFYSA-N 280.460 2.153 30 40 CEEB NC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1 65708 YXVVCZWBJZIIGU-VGOFMYFVSA-N 259.221 2.037 30 40 CEEB C=C(C)Cn1ccn(Cc2ccc(Cl)cc2)c(=O)c1=O 1888876518 XOPYFVFIQTUBFM-UHFFFAOYSA-N 290.750 2.288 30 40 CEEB CC[C@@H](C)[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O 6672360 HZIUGRXFYWXPAZ-PELKAZGASA-N 277.280 2.378 30 40 CEEB COc1ccc(C#N)cc1NC(=O)NCc1ccco1 50107649 YOSVJENYIGVIEZ-UHFFFAOYSA-N 271.276 2.482 30 40 CEEB CCOC(=O)c1ccc(/N=C2/SCC(=O)N2C)cc1 4996880 YPUYZTSKGKWEDF-BUHFOSPRSA-N 278.333 2.056 30 40 CEEB CC1=CC(=O)/C(=C(\C)NCc2ccc(C)cc2)C(=O)O1 105309768 RJCUDXJFTVEEAJ-QINSGFPZSA-N 271.316 2.388 30 40 CEEB COc1ccc(N/C(=N\C=[N+](C)C)SC)cc1 1395694 CQONABREHHFFHP-UHFFFAOYSA-O 252.363 2.127 30 40 CEEB O=C1C(=CN2CC[C@@H]3CCCN3C2)C(=O)c2ccccc21 27062780 NPQVVUCLCIHLRP-LBPRGKRZSA-N 282.343 2.077 30 40 CEEB C=CCNC(=O)CSc1nc2cc(F)c(F)cc2[nH]1 25061328 PKGONRAHECWRAI-UHFFFAOYSA-N 283.303 2.235 30 40 CEEB C=CC[C@@H](C)NC(=O)N1CCN(c2ccccc2C#N)CC1 116973876 ZVTZRGBQZSYRNM-CQSZACIVSA-N 298.390 2.354 30 40 CEEB C#C[C@H](O)c1cc(Cl)c(C(=O)OC)c(Cl)c1 114761325 LKDGWBSPDODZCB-VIFPVBQESA-N 259.088 2.447 30 40 CEEB CCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2n1CCCC2 18206461 MZJYKUBJAKVQSO-LICLKQGHSA-N 288.351 2.094 30 40 CEEB COc1cccc(/C=N/n2c(=O)[nH]c3ccccc32)c1OC 18276038 ORSNRWMFRZFNBY-LICLKQGHSA-N 297.314 2.229 30 40 CEEB CCCCC(=O)N[C@@H](C#N)COCc1ccccc1 22050547 XJSSSDFJRLJGKQ-AWEZNQCLSA-N 260.337 2.402 30 40 CEEB in-vitro C[C@@H](C(=O)Nc1ccc(CC#N)cc1)n1cc([N+](=O)[O-])cn1 4686795 JXWODQYGCGCTAG-JTQLQIEISA-N 299.290 2.057 30 40 CEEB CC/C(=N/Nc1ccc2nncn2n1)c1ccccc1 4939254 QORRFPSATRSPDI-VBKFSLOCSA-N 266.308 2.351 30 40 CEEB N#Cc1ccccc1N1CCN(CCc2ccncc2)CC1 69535432 RAMBGYOXPGXTIJ-UHFFFAOYSA-N 292.386 2.318 30 40 CEEB CCCOc1cc(CNc2nccnc2C#N)ccn1 95443192 OWGHLSCYFLRJSF-UHFFFAOYSA-N 269.308 2.144 30 40 CEEB COc1ccccc1/C=N/Nc1ncccc1[N+](=O)[O-] 409104957 LOMFCXOGGRUGCL-OQLLNIDSSA-N 272.264 2.444 30 40 CEEB CC(C)Oc1ccc([N+](=O)[O-])cc1CN(C)CC#N 69563877 KBKWYPWLSJVCEB-UHFFFAOYSA-N 263.297 2.337 30 40 CEEB NC(=S)N/N=C(/c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2 5772237 GHRWKAIRQCQQHH-IMJGTINJSA-N 271.389 2.126 30 40 CEEB CCOc1cc(C)c(B2OC(C)(C)C(C)(C)O2)cn1 169969117 FCGVHWCPPWMWBC-UHFFFAOYSA-N 263.146 2.088 30 40 CEEB N#Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1 4276778 LQJRPSJQJJNRES-OVCLIPMQSA-N 257.684 2.448 30 40 CEEB N#Cc1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1 5738848 MMUHZYMQMQDCSX-VCHYOVAHSA-N 274.283 2.334 30 40 CEEB C[C@@]12OC[C@@](C#N)(C(=N)O1)C(C#N)(C#N)[C@@H]2c1ccccc1 13536944 MMQRNIAZUCTQAM-XPKDYRNWSA-N 292.298 2.068 30 40 CEEB C[C@@H]1CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1cccnc1 20731013 PFDMAVWKBOUZNU-ISVAXAHUSA-N 297.318 2.296 30 40 CEEB N#Cc1cccc(C(=O)NCCCN2CCCCCC2=O)c1 40462729 WREIAMOSWPRMOE-UHFFFAOYSA-N 299.374 2.081 30 40 CEEB Cc1cc(C(F)(F)F)c(C#N)c(N2CCOCC2)n1 20388006 UFNBHNWNVMMUCR-UHFFFAOYSA-N 271.242 2.117 30 40 CEEB O=C1CS/C(=C\C(=O)c2ccc(Cl)cc2)N1 100861174 RSCUAJGWOIEAFU-WZUFQYTHSA-N 253.710 2.227 30 40 CEEB COc1cc(Cl)ccc1C(=O)NC(C)(C)C#N 43565350 DAPMPXZRONEUQE-UHFFFAOYSA-N 252.701 2.381 30 40 CEEB N#Cc1ccc(NCCC(=O)NC2CCCCC2)nc1 48608482 GCFRWHWBOWQNHX-UHFFFAOYSA-N 272.352 2.204 30 40 CEEB Cc1cc([C@@H](C#N)C(=O)c2cnc(C)s2)nc(C)n1 65530836 BLQVOANZXFCSTH-SNVBAGLBSA-N 272.333 2.348 30 40 CEEB C=CCNC(=O)NC(=O)CN(C)c1ccc2ccccc2c1 6579914 JYKMNNKHRPKXQT-UHFFFAOYSA-N 297.358 2.288 30 40 CEEB C#C[C@@H](C)OC(=O)c1nc(SC)n2ccccc12 96442449 REDJMRRGTNWZJX-SECBINFHSA-N 260.318 2.235 30 40 CEEB C[C@H](O)[C@@H]1CCCCN1Cc1ccc(F)cc1C#N 69879533 WKNMKKJUTTVYRL-NHYWBVRUSA-N 262.328 2.433 30 40 CEEB C[C@H](NCCOc1cccc(C#N)c1)[C@H]1CCCO1 97111534 MPDGKIXQPHIBTH-SWLSCSKDSA-N 260.337 2.094 30 40 CEEB CC(C)(C)C/C(O)=N/S(=O)(=O)CC(C)(C)C#N 95463475 OGORVFXDZVJKHV-UHFFFAOYSA-N 260.359 2.259 30 40 CEEB C/N=C(\N)N/N=C\c1ccc2c(c1)Cc1ccccc1-2 31959305 ACIHEBOHKXHRSW-GRSHGNNSSA-N 264.332 2.126 30 40 CEEB Cc1cc2c(=O)n(C[C@@H](C#N)CCC#N)cnc2cc1F 182318963 JSQYTXVYOVNWEJ-LLVKDONJSA-N 284.294 2.288 30 40 CEEB O=C1c2ccccc2C(=O)C1(Cc1ccccc1)[N+](=O)[O-] 96193208 PYYWLCIZRXAXKH-UHFFFAOYSA-N 281.267 2.324 30 40 CEEB CC[N+](CC)(CC)CC(=O)Nc1ccc2c(c1)OCO2 3263098 KARXHMWWVQEURC-UHFFFAOYSA-O 279.360 2.230 30 40 CEEB CC(C)=CCC[C@H](C)C/C=N/N1CC(=O)NC1=O 61108544 FAKJIXZWOLEFPI-KYJZABPNSA-N 251.330 2.297 30 40 CEEB Cn1cc([C@H]2CCCN2C(=O)c2sccc2C#N)cn1 78747901 XMMKCGBCLIDBIO-GFCCVEGCSA-N 286.360 2.331 30 40 CEEB O=C1NC(=O)[C@@H](c2ccccc2)/C1=N\c1ccccc1 101635055 BXOMZFINLVXOHY-CQQXOOPHSA-N 264.284 2.199 30 40 CEEB Cc1cc(C)n(-c2ccc(S[C@@H](C)C#N)nn2)n1 11139758 NIQAKPDLQOQWFZ-JTQLQIEISA-N 259.338 2.283 30 40 CEEB N#Cc1c(F)cccc1N1CCN(Cc2ccncc2)CC1 71837407 WSAHBJVFNXWJCN-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB C/C(=C\c1ccccc1)CN1CCN(CC#N)CC1 179357766 BIJVNYOHDUUITH-FYWRMAATSA-N 255.365 2.231 30 40 CEEB CC1=NOC(=O)/C1=C\c1ccc(OCC(=O)O)c(Cl)c1 409093323 YVWBNEANGSVAMI-WTKPLQERSA-N 295.678 2.120 30 40 CEEB C(=N\NC1=NCCCN1)\c1ccc2ccccc2c1 31862396 PHLIIHPZJPKVJI-WQRHYEAKSA-N 252.321 2.113 30 40 CEEB C=CCn1c(Br)nc(C(=O)OCC)c1C 96524084 WVWWQRHFTHPWAV-UHFFFAOYSA-N 273.130 2.317 30 40 CEEB COC[C@@H](C)Nc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 96453170 USGBYYFBNIJRNU-SECBINFHSA-N 286.291 2.461 30 40 CEEB N#CCCCS(=O)(=O)/N=C(\O)CCc1cccs1 96493328 KBOJUUPYPCRHFG-UHFFFAOYSA-N 286.378 2.271 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnn(C)c12 575598466 DKGIPXNFPQMZTR-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB C=C(C)CN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 40474035 CYEKDEKEJRKZJU-GFCCVEGCSA-N 263.337 2.129 30 40 CEEB N#CCSCC(=O)N[C@H]1CCCOc2ccc(F)cc21 53368076 SZNACVCBKHZZDE-LBPRGKRZSA-N 294.351 2.412 30 40 CEEB CSc1c2c(oc(=O)c1C#N)CC(C)(C)CC2=O 6202134 FURBGZDQCPTENP-UHFFFAOYSA-N 263.318 2.388 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCc2ccccc2C1 23220020 AKLAIQVMTDPBAG-RDTXWAMCSA-N 299.418 2.488 30 40 CEEB CC(C)N(CCC#N)C(=O)c1cnc(N)c(Cl)c1 50710184 VLTOPOGBIMOEDD-UHFFFAOYSA-N 266.732 2.081 30 40 CEEB C=CCN(CC(F)(F)F)C(=O)c1ccc(N(C)C)nc1 58342998 OHOZRGCFUZALNW-UHFFFAOYSA-N 287.285 2.338 30 40 CEEB Cc1ccc(/C=C/S(=O)(=O)N[C@@H](C)CC#N)cc1 58392442 LBJJCJLUAUCELQ-OANVXVOSSA-N 264.350 2.187 30 40 CEEB N#CCOC(=O)C1CCN(c2nc3ccccc3o2)CC1 10653699 SDKCALQDIQVCOM-UHFFFAOYSA-N 285.303 2.111 30 40 CEEB C=CCn1c(S)nnc1CC[C@H](O)COCCC(C)C 5789646 USPHOYKAXUJGIA-LBPRGKRZSA-N 299.440 2.109 30 40 CEEB C(=N/N1CCCCC1)\c1ccc(N2CCOCC2)cc1 7777960 YRRGBEVFAUYHNY-SAPNQHFASA-N 273.380 2.343 30 40 CEEB C#CCCN1CCN([C@@H](C)c2nc(CCCC)no2)CC1 95446707 JHQLAGZFMPOBNX-AWEZNQCLSA-N 290.411 2.114 30 40 CEEB CCn1cccc1/C=N/Nc1ccc([N+](=O)[O-])cn1 408933364 IVYZIQKLRIFNOJ-NTEUORMPSA-N 259.269 2.257 30 40 CEEB N#Cc1cccc(C(=O)NC[C@]2(O)CCc3ccccc32)c1 75155640 WAMLAWMBCFNSQK-GOSISDBHSA-N 292.338 2.122 30 40 CEEB N#Cc1cc(Br)c(O)nc1-c1cccnc1 96510648 GYNOHCGGVCWYPK-UHFFFAOYSA-N 276.093 2.483 30 40 CEEB CC[C@@](C)(C#N)NC(=O)C[C@H]1OCCc2ccccc21 79361687 YMUQAUPYIZWZHG-ZBFHGGJFSA-N 272.348 2.499 30 40 CEEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccco1 446368 FTFRZXDAQQUJAD-OQLLNIDSSA-N 253.261 2.180 30 40 CEEB Cc1nc2ccccc2c(=O)n1/N=C\c1ccco1 5649175 FTFRZXDAQQUJAD-DHDCSXOGSA-N 253.261 2.180 30 40 CEEB O=C1Nc2ncccc2C(=O)/C1=C/Cc1ccccc1 16477857 NPHAWUZFSITPNW-LCYFTJDESA-N 264.284 2.386 30 40 CEEB CC(C)CN1CCN(c2oc(C3CC3)nc2C#N)CC1 52638193 LHHHDCMKBRMPKR-UHFFFAOYSA-N 274.368 2.202 30 40 CEEB N#Cc1cccc(CNCCC(=O)NCc2ccccc2)c1 69779596 AYNJHKAVIDZBKH-UHFFFAOYSA-N 293.370 2.354 30 40 CEEB N#Cc1cccc(Cl)c1NC[C@H](O)C1CCOCC1 78293656 YXFJGRJREOOSNA-ZDUSSCGKSA-N 280.755 2.411 30 40 CEEB C#CCNC(=O)c1ccc(Br)cc1C 41653224 MRDFNHAQXFFXHH-UHFFFAOYSA-N 252.111 2.121 30 40 CEEB C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3CC(=O)OC[C@]3(C)C[C@@H]12 4983293 GKYRUDQNQRLJRF-VXIBMCHESA-N 264.321 2.084 30 40 CEEB C/C(=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OC(C)C 104065634 VPKFDCAOVJPDGC-XFXZXTDPSA-N 286.309 2.127 30 40 CEEB CN1C(=O)/C(=N/N=C/c2ccccc2O)c2ccccc21 35738504 CFSPDALRFCSFLM-MBXAUKRDSA-N 279.299 2.192 30 40 CEEB Cc1cc(COC(=O)c2ccc(NC(=O)CC#N)cc2)on1 25401334 YRCNCEBMDHDZOY-UHFFFAOYSA-N 299.286 2.192 30 40 CEEB N#Cc1ccccc1Cn1cnc2sccc2c1=O 12767820 HJLVSKCTDMDFEK-UHFFFAOYSA-N 267.313 2.378 30 40 CEEB CC(C)c1nc2n(n1)C[C@H](Nc1ncccc1C#N)CC2 69928579 ITFZCPMXPZHZSD-GFCCVEGCSA-N 282.351 2.095 30 40 CEEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@H]2C[C@H]2C)c1 48492951 OVTBDQWPEYKKFK-SCZZXKLOSA-N 299.348 2.005 30 40 CEEB CC(C)(C)OC(=O)NC1(/C(N)=N/O)CCCCCC1 22115563 RTMIIAJKJIZPGI-UHFFFAOYSA-N 271.361 2.351 30 40 CEEB CCOC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 69616609 QVCLHLDAWJBHAB-LBPRGKRZSA-N 291.326 2.412 30 40 CEEB CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21 75607305 QSUXPIHHCHAWJS-UHFFFAOYSA-N 277.755 2.077 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1cccc(Cl)c1 218511040 WHHYXALUSQBULA-SRVKXCTJSA-N 269.753 2.380 30 40 CEEB CCCCCn1c(C#N)cc(N)c1N1CCN(CC)CC1 225869647 IOPKFLUGRRUGJW-UHFFFAOYSA-N 289.427 2.274 30 40 CEEB CC(=O)N[C@H]1CCCN(c2c(Cl)cccc2C#N)C1 89954663 WLXCOBWSNSXQAW-LBPRGKRZSA-N 277.755 2.317 30 40 CEEB COc1ccc2c(c1)C(=O)/C(=C/c1ccco1)C(=O)O2 41195223 ZDTJLZXDTQCVRW-WQLSENKSSA-N 270.240 2.474 30 40 CEEB C[C@H]1CCC[C@](C#N)(NS(=O)(=O)CCC2CC2)C1 97098393 VZJAJFZMAICQGL-AAEUAGOBSA-N 270.398 2.178 30 40 CEEB Cc1cccc(NC(=O)CN(C)[C@H](C)CC#N)c1C 40554288 JHNPWWLLCYQPOK-GFCCVEGCSA-N 259.353 2.476 30 40 CEEB Cc1ccn(Cc2csc([N+](=O)[O-])c2)c(=O)c1C#N 163820221 IRHXFMVOEWBAJL-UHFFFAOYSA-N 275.289 2.046 30 40 CEEB C=C(C)Cn1ccn(-c2ccc(F)c(Cl)c2)c(=O)c1=O 2086954114 XIXISLAPMZPEQA-UHFFFAOYSA-N 294.713 2.368 30 40 CEEB CC(C)(C)C(=O)N[C@H]1CCCN(c2cnccc2C#N)C1 2298171501 RSNWAKIPOGLPAA-ZDUSSCGKSA-N 286.379 2.084 30 40 CEEB C=CCOc1ccc(CNCCCN2CCOCC2)cc1 20001074 AHRMJGLMLFADGO-UHFFFAOYSA-N 290.407 2.063 30 40 CEEB O=C1CCCCN1[C@@H](/C(O)=N/c1ncn[nH]1)c1ccccc1 76691756 QJHPNQRTQLMAER-CYBMUJFWSA-N 299.334 2.147 30 40 CEEB COC(=O)[C@@H]1O[C@@H]1c1cc(Br)ccc1OC 1704583 SCVONOFKCNSWGM-NXEZZACHSA-N 287.109 2.071 30 40 CEEB C=CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O 4479095 MGOFFARXVQKTAI-UHFFFAOYSA-N 286.722 2.422 30 40 CEEB C=CCNc1nc(NCc2ccccc2)nc(OCC)n1 4853464 XHDHCNLILCQLLD-UHFFFAOYSA-N 285.351 2.480 30 40 CEEB CCOc1cc(/C=N/O)c(Br)cc1O 13914223 WVQJMRRIQDLMDY-VZUCSPMQSA-N 260.087 2.362 30 40 CEEB Cc1c(NC(=O)C[n+]2ccccc2C)cccc1[N+](=O)[O-] 6834496 IKGGVPWDFKTYLN-UHFFFAOYSA-O 286.311 2.138 30 40 CEEB C=CCNC(=O)c1ccc(NCc2cccnc2OC)nc1 89420737 VKKSKFHDRGIAKX-UHFFFAOYSA-N 298.346 2.013 30 40 CEEB Cc1cccc([C@@H]2CCCCN2CC(=O)NCC#N)c1C 75999851 LPHZJALJFTZUOW-INIZCTEOSA-N 285.391 2.470 30 40 CEEB C=CCO[C@H]1CO[C@@]2(CCCN(Cc3ccccn3)C2)C1 96048214 HAZNXIXBXLIDEU-SJORKVTESA-N 288.391 2.408 30 40 CEEB CCCC/N=C(/NCCCOC)NCc1ccc(C)nc1 69772914 RGWSZVFEMXDFOV-UHFFFAOYSA-N 292.427 2.262 30 40 CEEB COCCN/C(=N/[C@@H](C)c1cccs1)NCC1CC1 75583111 PLLUXCSLTXDQSE-NSHDSACASA-N 281.425 2.401 30 40 CEEB N#CCN1CCC(CNc2ncc(C#N)cc2Cl)CC1 79096184 NULWTKQNQOKEKU-UHFFFAOYSA-N 289.770 2.254 30 40 CEEB O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O 4252698 CRBYNQCDRNZCNX-DUXPYHPUSA-N 288.255 2.111 30 40 CEEB biogenic,in-vitro C=C[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1Cl 225564845 ACDXVOMEZJUORH-MRVPVSSYSA-N 270.741 2.064 30 40 CEEB COc1ccc(C(=O)Nc2cc(C)nn2CCC#N)cc1 54537846 BORMXSHRESKUHY-UHFFFAOYSA-N 284.319 2.366 30 40 CEEB C[C@@H]1CN(CCC2CCN([C@H](C)CC#N)CC2)C[C@@H](C)O1 107586405 OSZVLVDWYXJTHD-BZUAXINKSA-N 293.455 2.500 30 40 CEEB Cc1ccc([C@H]2[C@H]3CCC(=O)C=C3CN2C=O)cc1O 104108067 FUUBBTMQJIYSGB-HOCLYGCPSA-N 271.316 2.119 30 40 CEEB C=CCNC(=O)N[C@H](CC(=O)OCC)c1ccccc1 49241169 JEJZBUMWVHTFRO-CYBMUJFWSA-N 276.336 2.166 30 40 CEEB CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1ccccc1 4995795 APLKWZASYUZSBL-PBHICJAKSA-N 294.310 2.179 30 40 CEEB biogenic,in-vitro CC(C)c1nc(Br)c(C#N)c(N)c1C#N 96336120 OUVSFOJUBKXPFO-UHFFFAOYSA-N 265.114 2.293 30 40 CEEB Cc1cccc(CN2CCCC[C@H]2C(=O)OCC#N)c1 69974302 FQWKYSXUQSQNCY-HNNXBMFYSA-N 272.348 2.416 30 40 CEEB CC[C@@H](CC#N)NC(=O)Cc1cc(F)ccc1F 97140590 KDYNZNVDJDQWDB-NSHDSACASA-N 252.264 2.316 30 40 CEEB N#Cc1ccc(CCC(=O)N2CCOC[C@@H]2C2CC2)cc1 89971503 QXGRSNQEKNOGDL-MRXNPFEDSA-N 284.359 2.128 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)CCCn2cncn2)cc1 79044741 RDRVDQWTGDVWLI-UHFFFAOYSA-N 297.362 2.314 30 40 CEEB CC(C)[C@H](/N=C(/O)[C@@H]1[C@@H]2CCCO[C@H]21)c1ncon1 329103946 NWPMVEGMVYRIQF-ZRUFSTJUSA-N 265.313 2.148 30 40 CEEB C#CCOC(=O)c1cc(N)ccc1N1CCCC[C@H]1C 226278730 GAXXGKKHAVPZBI-GFCCVEGCSA-N 272.348 2.438 30 40 CEEB CCc1ccc(/C=C2\C(=O)ON=C2C)cc1[N+](=O)[O-] 96193622 FFCGQCQOUJUNLA-WDZFZDKYSA-N 260.249 2.473 30 40 CEEB C=CCN1C(=O)N[C@@](C)(c2ccc(F)cc2Cl)C1=O 78788638 PRBWYHNTBLMNDM-ZDUSSCGKSA-N 282.702 2.432 30 40 CEEB O=C(O)c1cc(C#Cc2ccccc2)cc(C(=O)O)c1 38846509 HHENWQFKYOPTRV-UHFFFAOYSA-N 266.252 2.483 30 40 CEEB CC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N 13406520 WUTYHTAHLPCSRI-NUEKZKHPSA-N 270.332 2.120 30 40 CEEB Cc1cc(=O)oc2ccc(C(=O)/C=C\N(C)C)c(O)c12 17175531 POYUZKBHXREUSB-SREVYHEPSA-N 273.288 2.065 30 40 CEEB C=CCN(C)C(=O)N[C@@H](C)COc1ccc(F)cc1 153975589 BKSLVYKUXBEILE-NSHDSACASA-N 266.316 2.420 30 40 CEEB CCCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 4217911 GQMAMDNRZFQAEI-UHFFFAOYSA-N 275.327 2.146 30 40 CEEB CC(C)(C#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 20246829 VBZYZCOWGKAFSB-UHFFFAOYSA-N 274.324 2.019 30 40 CEEB CC[N+](C)(CC)CCOC(=O)[C@@H]1CCC[C@@H](C)[N+]1(C)C 1999370 YMGPQLQONLLWJR-CABCVRRESA-N 286.460 2.033 30 40 CEEB in-man CN1C(=O)[C@](c2ccccc2)([N+](=O)[O-])C(=O)c2ccccc21 3138514 VFHYBKRZXDGUDB-MRXNPFEDSA-N 296.282 2.018 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C\C(C)=C/C(=O)O 9214233 JLIDBLDQVAYHNE-YTVOZKKHSA-N 264.321 2.250 30 40 CEEB in-vitro C[C@@H](Oc1ccccc1Cl)C(=O)n1ncc(C#N)c1N 58341339 WBAWNVFOEQHKJZ-MRVPVSSYSA-N 290.710 2.098 30 40 CEEB C=C(C(=O)OC)[C@H](O)c1cccc(Br)c1 19836028 IVRZTRCBILJTOK-JTQLQIEISA-N 271.110 2.212 30 40 CEEB O/C(=N/[C@@H]1CCc2nc[nH]c2C1)[C@H]1COc2ccccc2C1 329547082 HJNIRVMWGDEFAQ-CHWSQXEVSA-N 297.358 2.475 30 40 CEEB CCC/C=C/C(O)=N/S(=O)(=O)c1cccnc1 96409052 XGVHKIXHNZCGKR-QPJJXVBHSA-N 254.311 2.083 30 40 CEEB N#Cc1c(CCCN[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)n[nH]c1N 245237757 VBOBWYUYVAYYCU-FDZNKFEOSA-N 299.422 2.210 30 40 CEEB Cc1cc(Cl)ccc1CN1CCOC[C@H]1C#N 185514159 LHCJODLRNNQWHB-CYBMUJFWSA-N 250.729 2.373 30 40 CEEB N#Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1 12999598 ZMQGXDDTAQXMSA-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB C[C@@](O)(CNC(=O)Nc1cccc(C#N)c1)c1ccco1 76068917 LEGDJLXEVPHXAQ-OAHLLOKOSA-N 285.303 2.180 30 40 CEEB C[C@H](CS(=O)(=O)N(C)[C@@H](C)CC#N)c1ccccc1 79095649 FNZDMNLMTLLCCZ-OLZOCXBDSA-N 280.393 2.354 30 40 CEEB C[C@@H]1S/C(=N/N=C\c2ccc(Cl)cc2)NC1=O 9189474 GWZVMNYOTPGVLK-FYZKPRDOSA-N 267.741 2.281 30 40 CEEB COc1cc(OC)nc(Oc2ccccc2/C=N\O)n1 13110542 LOGUXYNNYUMCAE-ZSOIEALJSA-N 275.264 2.094 30 40 CEEB O=C1C=C(O)[C@@H](n2cncn2)[C@@H](c2cc(F)ccc2F)C1 13598797 UQDSLURICQRQJA-RISCZKNCSA-N 291.257 2.296 30 40 CEEB COc1cccc(-n2cnnc2S[C@@H](C)C#N)c1 6039718 YKMWKXYQOOQFFU-VIFPVBQESA-N 260.322 2.280 30 40 CEEB COc1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 6269817 ZVWCZJSXTKDXFA-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB N#CCN1CCCC[C@H]1C(=O)Nc1cc(F)cc(F)c1 65595782 YTQAMGYDRDJYIT-ZDUSSCGKSA-N 279.290 2.281 30 40 CEEB N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCC2 4667007 YBLBDQPMZNQLIG-UHFFFAOYSA-N 278.333 2.302 30 40 CEEB COc1cccc(-n2c(N)c(C#N)c3c(c2=O)CCCC3)c1 6760661 SWGSJNYMWWAIMU-UHFFFAOYSA-N 295.342 2.179 30 40 CEEB Cc1cc(CC(=O)N[C@H](C#N)c2ccccc2F)no1 81342594 PPSVPQFXIPWAPP-CYBMUJFWSA-N 273.267 2.046 30 40 CEEB CCC[C@@H](C#N)NC(=O)c1ccc(NC2CC2)nc1 69369105 CEIVNGURUXRJJM-LBPRGKRZSA-N 258.325 2.078 30 40 CEEB CCOc1ccccc1/C=C1/NC(C)=C(C(=O)OC)C1=O 19859084 ZSNXWWZUXUGJCL-FMIVXFBMSA-N 287.315 2.046 30 40 CEEB COCc1ccccc1COC(=O)c1c[nH]c(C#N)c1 182064155 BXQCRZQWDBQGOK-UHFFFAOYSA-N 270.288 2.390 30 40 CEEB Cc1nc([C@H]2CCCN(c3nnc(C)c(C)c3C#N)C2)no1 72279207 OAUYQOOODFVFCU-LBPRGKRZSA-N 298.350 2.041 30 40 CEEB C#Cc1cccc(/N=C2\NN=C(c3cnn(C)c3)CS2)c1 96421291 REIZMCFLXCCDDI-UHFFFAOYSA-N 295.371 2.130 30 40 CEEB CCn1cc(N[C@H](C(=O)OC)c2cccc(C#N)c2)cn1 97377355 WZSKJATXKRRUAY-AWEZNQCLSA-N 284.319 2.101 30 40 CEEB COC[C@@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1 96187749 XCQNRJIIISLLCP-MRXNPFEDSA-N 296.374 2.033 30 40 CEEB CCC(=O)C1=C(SC(=N)N)CC(C)(C)CC1=O 5416817 VDPQXLAKHOCORN-UHFFFAOYSA-N 254.355 2.235 30 40 CEEB C=C1C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1CO 5496518 FLSZGRFUOQOYAF-IAQYHMDHSA-N 282.343 2.162 30 40 CEEB N#Cc1ncn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1 8946087 GTDWMXBQDBONTJ-UHFFFAOYSA-N 283.169 2.066 30 40 CEEB N#Cc1c(F)cccc1NCc1cccc(C(N)=O)c1 26721022 UGMXTVWRWZBHAJ-UHFFFAOYSA-N 269.279 2.408 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc(F)cc2C)CC1 50028143 HTOCXGLFJYZTNY-UHFFFAOYSA-N 274.339 2.418 30 40 CEEB N#Cc1ccc(OCC(=O)N2CCOc3ccccc32)cc1 30578134 FDLSLTSBVQYSDH-UHFFFAOYSA-N 294.310 2.363 30 40 CEEB CC[C@](C)(C#N)NC(=O)c1cc(OC)c(OC)c(OC)c1 40357984 CTLCWCZLEISMBX-OAHLLOKOSA-N 292.335 2.134 30 40 CEEB CC(C)[C@H]1O[C@@]23CCCC[C@H]2[C@@]2(C#N)C(=N)N=C(O3)[C@@]12C#N 102523012 CVNJOVVZTFECBN-GRIRQICOSA-N 298.346 2.367 30 40 CEEB CC(C)COC[C@H]1C[C@@]2(C[C@H](C)C(=O)C=C2O)C(=O)O1 3984152 UAMDZKRTLUMYQV-FIXISWKDSA-N 282.336 2.012 30 40 CEEB C=CCN(CC=C)C(=O)[C@H]1CCCC[C@@H]1C(=O)O 3194094 JNHYWDRDQBIIOS-RYUDHWBXSA-N 251.326 2.078 30 40 CEEB C=CCNC(=O)[C@H](C)Oc1cc(Cl)ccc1C(=O)O 13315949 IJYKZYUOEBUOIC-QMMMGPOBSA-N 283.711 2.108 30 40 CEEB C#Cc1cccc(N(CC(N)=O)Cc2ccccc2)c1 65490523 XNNCMENZFNQHNP-UHFFFAOYSA-N 264.328 2.160 30 40 CEEB CC[C@H](NS(=O)(=O)CCCC#N)c1ccc(OC)cc1 65575345 STHANBDEFYESPV-AWEZNQCLSA-N 296.392 2.369 30 40 CEEB Cc1nnc(N2CCC[C@H]2c2cnn(C)c2)c(C#N)c1C 71797079 UZMWSXFSDWFQMA-AWEZNQCLSA-N 282.351 2.040 30 40 CEEB CCOCCN1CCN(Cc2cccc(C#N)c2)C[C@@H]1C 69969639 FVHTZZBKAACIAC-HNNXBMFYSA-N 287.407 2.101 30 40 CEEB N#Cc1c(I)ccc(F)c1F 35324757 BXJGOXCTYOYFMI-UHFFFAOYSA-N 265.000 2.441 30 40 CEEB CSC[C@H](CCO)Nc1cccc(F)c1C#N 77236908 UXVMQVPHPMKILA-VIFPVBQESA-N 254.330 2.223 30 40 CEEB CCN(CC)c1nc(B2OC(C)(C)C(C)(C)O2)cs1 198087386 DFDAVZWPJWEIOA-UHFFFAOYSA-N 282.218 2.289 30 40 CEEB CN(C1CCCC1)S(=O)(=O)c1cccc(C#N)c1 24707798 OMWXHOPRQZOZEZ-UHFFFAOYSA-N 264.350 2.121 30 40 CEEB O=C(NCC#Cc1ccccc1)c1n[nH]c2ccccc12 57531768 OEFUNGATUQTUAD-UHFFFAOYSA-N 275.311 2.344 30 40 CEEB N#CCNC(=O)c1cccc(COc2cccc(C#N)c2)c1 79361679 WHFDFOMQQWEBOG-UHFFFAOYSA-N 291.310 2.391 30 40 CEEB C=CCNC(=S)Nc1ccc(OC)cc1OC 13790312 HPDFITYTYGWUTD-UHFFFAOYSA-N 252.339 2.176 30 40 CEEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(O)n[nH]c1N2 18195851 DZYLEWOXOMLPDW-GFCCVEGCSA-N 297.314 2.385 30 40 CEEB N#Cc1cnn2c1N[C@H](C1CC1)C[C@H]2C(F)(F)F 2752091 NQKLVNFSFNVPPZ-IUCAKERBSA-N 256.231 2.452 30 40 CEEB CCCC[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2C)[C@@]31C#N 6051326 IPNIKLODWZFANW-BUVBEKAXSA-N 286.335 2.367 30 40 CEEB N#C[C@@H](C(=O)/C=C/c1ccc(F)cc1)C(=O)N1CCCC1 103502672 LENIAURAPQKDOU-GPAKFWEMSA-N 286.306 2.170 30 40 CEEB Cc1nc2n(n1)[C@@H](c1ccco1)C1=C(C[C@H](C)CC1=O)N2 10339539 BTAKLODLQNBPKQ-RTHLEPHNSA-N 284.319 2.448 30 40 CEEB O/C(COCc1nc2ccccc2s1)=N\c1ncn[nH]1 23142030 BKGOHLMCMQBOLD-UHFFFAOYSA-N 289.320 2.219 30 40 CEEB C=CCNC(=O)Nc1ccccc1OCCCOC 48920878 MESWIZHOPJIWKM-UHFFFAOYSA-N 264.325 2.409 30 40 CEEB C#CCOc1ccc(NC(=O)N2CCOC[C@H]2CC)cc1 96434740 CIUHZYSBZBHPHL-CQSZACIVSA-N 288.347 2.341 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(C#N)cc1 15291223 SXHOBZXLYFJACA-HNNXBMFYSA-N 270.336 2.025 30 40 CEEB C[C@H](C(=O)N1CCCC1)N(C)Cc1cccc(C#N)c1 71804929 HZUPDJUPIXJRIA-CYBMUJFWSA-N 271.364 2.001 30 40 CEEB CCC(=O)N1CCCN(c2ccccc2C#N)CC1 40534166 CAEUNDRMZLRBJD-UHFFFAOYSA-N 257.337 2.007 30 40 CEEB COC(=O)[C@H]1O[C@]1(C)c1ccc(F)c(Br)c1 85657631 DRLZJAXHIIQSEM-MWLCHTKSSA-N 289.100 2.375 30 40 CEEB Cc1c(N)cc(C#N)n1CCOc1ccc(F)cc1 225863029 SGKCCWYQGIMEEO-UHFFFAOYSA-N 259.284 2.469 30 40 CEEB CN(C)C(=O)N1CC2(CCN(CC#N)CC2)c2ccccc21 96241341 NNUBWLZQAIQXIG-UHFFFAOYSA-N 298.390 2.045 30 40 CEEB O/C(=N\c1nc(Cc2ccc(F)cc2)n[nH]1)[C@@H]1CCCO1 97237397 OHRXURWWFVQMPM-NSHDSACASA-N 290.298 2.302 30 40 CEEB NC(=S)NN=C/C(Br)=C/c1ccccc1 257354513 YFFZKDMAFFSNTO-UNGMXIRPSA-N 284.182 2.241 30 40 CEEB COc1cnc(O[C@@H]2CCN(c3ccc(C#N)cc3)C2)nc1 2086992547 BSUNCPQBHLLADY-CQSZACIVSA-N 296.330 2.015 30 40 CEEB N#CCOC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1 51498672 NFAWPOBSEAMNHC-UHFFFAOYSA-N 293.344 2.083 30 40 CEEB Cc1csc(C2=C(O)CN(/N=C/c3ccncc3)C2=N)n1 102734091 FQESMSXPMJOCQW-MMTBQSCKSA-N 299.359 2.443 30 40 CEEB Cc1cc(O)c(C(=O)/C=C\c2ccccc2)c(=O)[nH]1 4878965 ZQHINLPUAOUSLI-FPLPWBNLSA-N 255.273 2.285 30 40 CEEB C[C@]12OC[C@@](C#N)(C(=N)O1)C(C#N)(C#N)[C@@H]2c1ccccc1 102687193 MMQRNIAZUCTQAM-INWMFGNUSA-N 292.298 2.068 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccccn1 60163566 QPAAWYPUFGOYBG-UHFFFAOYSA-N 268.291 2.496 30 40 CEEB N#Cc1cccnc1N1CCN(c2ccccc2)CC1 19511036 NMDBZOKTOUXFCN-UHFFFAOYSA-N 264.332 2.280 30 40 CEEB N#Cc1ccc(NC(=S)NC(=O)C2CCC2)cc1 4621599 MAOGPLQSZKJBLC-UHFFFAOYSA-N 259.334 2.171 30 40 CEEB Cc1ccc(NC(=O)C(=O)N(C)[C@@H](C)CC#N)c(Cl)c1 132322685 DANVDVPXBJVLBF-JTQLQIEISA-N 293.754 2.348 30 40 CEEB C=CCNC[C@H](O)COCCOc1ccc(C(C)C)cc1 41690181 RTWHNYQFDZWYLG-INIZCTEOSA-N 293.407 2.342 30 40 CEEB Cc1ccn(Cc2c(C)nc3ccccn23)c(=O)c1C#N 97094741 CSOLTOUEGBUBCX-UHFFFAOYSA-N 278.315 2.033 30 40 CEEB N#Cc1cccc(NC(=O)NCc2ccccn2)c1 40017901 VXRDLMJPLKOSQC-UHFFFAOYSA-N 252.277 2.275 30 40 CEEB C=CC[C@]1(/C(=C\CC)CCC)C(=O)NC(=O)N=C1N 1714832 NPKKIHBGSHEGJF-JKEYDSJLSA-N 263.341 2.292 30 40 CEEB COc1cc2ccc(=O)oc2cc1OC[C@H]1OC1(C)C 14488199 FMXSCHCLGOEVNM-CYBMUJFWSA-N 276.288 2.358 30 40 CEEB biogenic,in-vitro CCOC(=O)/C=C1\NC(C)(C)CCC12C=CC(=O)C=C2 4391589 WKDRHZNAWRWSMK-QBFSEMIESA-N 275.348 2.277 30 40 CEEB C[C@H]1CCCCN1C[C@H](O)COc1ccc(C#N)cc1 34651497 NOPBLNOQYPRZFG-ZFWWWQNUSA-N 274.364 2.172 30 40 CEEB CC(=O)N[C@H](C(=O)Nc1sc(C)c(C)c1C#N)C(C)C 25351289 DZLSYXXKKVWQKJ-LBPRGKRZSA-N 293.392 2.336 30 40 CEEB N#Cc1ccc(CN[C@H]2CCN(CC(F)(F)F)C2)cc1 57975562 DARLNFGVASWTBM-ZDUSSCGKSA-N 283.297 2.284 30 40 CEEB CNC(=NCc1ccccc1CN1CCCCCC1)NC 97001898 IMJWXGLYTSQIPW-UHFFFAOYSA-N 288.439 2.357 30 40 CEEB Cn1cc(C(=O)N(CC#N)C2CC2)c2ccccc21 58393912 LKZZGZGMICRWHZ-UHFFFAOYSA-N 253.305 2.306 30 40 CEEB CCCCN(CC#C[C@H](C)OCCO)CCCC 2310805 PCXWEZNGAJWYBW-HNNXBMFYSA-N 255.402 2.289 30 40 CEEB O=C1C=C2CCN(C(=O)c3ccccc3)C[C@H]2CC1 5734850 ZJTJXGOBGGVHKX-CQSZACIVSA-N 255.317 2.438 30 40 CEEB N#CCNC(=O)CCc1ccccc1OC(F)(F)F 66645106 OXIGMSIJHDSJEE-UHFFFAOYSA-N 272.226 2.158 30 40 CEEB C=CCNC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1OC 7632959 TYSJOAQQYRLIGC-VIFPVBQESA-N 297.738 2.196 30 40 CEEB Cc1cc(CN2CCN(Cc3ccccc3C#N)CC2)no1 71867384 MEDYWAYTWUKXMU-UHFFFAOYSA-N 296.374 2.173 30 40 CEEB O=[N+]([O-])c1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1 409067886 DMKUGYWHELFOTG-RIYZIHGNSA-N 287.235 2.344 30 40 CEEB CNC(=O)COc1ccc(OCc2ccccc2C#N)cc1 79354017 WRFXJLFJFDAVIX-UHFFFAOYSA-N 296.326 2.262 30 40 CEEB C=CCOCc1ncn2c1CN(CC1CC1)CCC2 96059000 FYJRPMBXBJJAFZ-UHFFFAOYSA-N 261.369 2.201 30 40 CEEB N#Cc1ccc(N[C@H]2CCO[C@]3(CCSC3)C2)nc1 96481064 ZLYVEKBILQWBEC-GXTWGEPZSA-N 275.377 2.420 30 40 CEEB CCN(CCOc1cccc(C#N)c1)C[C@@H]1CCOC1 52072851 JYKPTUFFYYHCME-HNNXBMFYSA-N 274.364 2.295 30 40 CEEB Cc1ccc(N(CC(=O)NCCC#N)C(C)C)cc1 58327010 JYFJSMHNXVALJS-UHFFFAOYSA-N 259.353 2.240 30 40 CEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2C#N)no1 9455316 ZIVGDPHKMWVYDF-SNVBAGLBSA-N 271.276 2.261 30 40 CEEB CC(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F 100036722 QHBCZMRCKGKVSR-UHFFFAOYSA-N 254.101 2.368 30 40 CEEB in-vitro C[C@H]1CCCN(CC(=O)NC2(C#N)CCCCC2)C1 40460828 SPNCYVIJDSSKPX-ZDUSSCGKSA-N 263.385 2.061 30 40 CEEB N#Cc1c(Cl)nsc1N1CCN(CC2CC2)CC1 52472658 MHNBAYQYCHQZTQ-UHFFFAOYSA-N 282.800 2.200 30 40 CEEB CC(C)N(CCC#N)C(=O)c1ccc(-c2ccco2)[nH]c1=O 69776460 ZKFTUPROJJARKS-UHFFFAOYSA-N 299.330 2.399 30 40 CEEB C[C@H](CS(=O)(=O)N(C)[C@H](C)CC#N)c1ccccc1 79095653 FNZDMNLMTLLCCZ-CHWSQXEVSA-N 280.393 2.354 30 40 CEEB N#CCOC(=O)c1ccccc1NC(=O)c1ccco1 3352394 VXQKCEYKDRISDX-UHFFFAOYSA-N 270.244 2.212 30 40 CEEB CCOC(=O)[C@H]1CSCCN1Cc1ccc(C#N)cc1 96794934 WWWSKZDLSPUKPB-CQSZACIVSA-N 290.388 2.039 30 40 CEEB COC(=O)C1(CNC(=O)C2(C#N)CCCC2)CCCCC1 97107022 XJBVZBXRLFJLKX-UHFFFAOYSA-N 292.379 2.310 30 40 CEEB CC(=O)Oc1c(C)cc(Br)cc1/C=N/O 216770428 LECFOIPATJLDSN-LFYBBSHMSA-N 272.098 2.491 30 40 CEEB CCn1nc(OCc2ccc(C)cc2)c(C#N)c1N 225830121 COHKXYNNCFQHEK-UHFFFAOYSA-N 256.309 2.244 30 40 CEEB C=CCOCc1cncc2c1CCN(Cc1cnn(C)c1)C2 96189357 WPSAFXQNESCGHE-UHFFFAOYSA-N 298.390 2.076 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@H]1C=O 242548273 LGYYSRLORZCBTI-QJPTWQEYSA-N 272.753 2.056 30 40 CEEB N#CCCN(Cn1ncc2cc([N+](=O)[O-])ccc21)C1CC1 69921406 BVWAUBJHNMIHLX-UHFFFAOYSA-N 285.307 2.280 30 40 CEEB C=CCN(CC=C)C(=O)c1cccc(-n2c(C)c[nH]c2=O)c1 57180084 IWRMDUIXRMLHLP-UHFFFAOYSA-N 297.358 2.288 30 40 CEEB C#CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1 40538603 UONJDHBXOHYVIB-GFCCVEGCSA-N 299.399 2.262 30 40 CEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C#N)cc1 8300010 DROCPANJJFZHAC-BHYGNILZSA-N 295.386 2.184 30 40 CEEB biogenic,in-vitro C=C(Cl)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O 24975253 WBFCHFWBOKFWQQ-AWEZNQCLSA-N 289.722 2.078 30 40 CEEB C=CCn1c(C)nnc1S[C@H](C)c1nc(C)no1 48303727 NGCQSDIMPAXCFN-SSDOTTSWSA-N 265.342 2.317 30 40 CEEB COC[C@@H](C)CN(C)c1ccc([N+](=O)[O-])c(C#N)c1 97145015 XSOPGHBHWHJHMK-JTQLQIEISA-N 263.297 2.185 30 40 CEEB COc1cccc(/C(C)=C/C(=O)NC2(C#N)CC2)c1 81761216 ODLCDLMNVFHTLX-DHZHZOJOSA-N 256.305 2.271 30 40 CEEB COc1ccc(C#N)c(NC(=O)CC[C@@H]2CCCO2)c1 96471282 LJCKVPXWBTXDOY-LBPRGKRZSA-N 274.320 2.465 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(CC)cc2)C1=O 409123557 CQYGAKQMDAAIHI-JLHYYAGUSA-N 256.305 2.328 30 40 CEEB O=[N+]([O-])c1cccc(/C=N\Nc2cnnc(O)c2Cl)c1 31853517 KVFIEQWUWHKKOA-ACAGNQJTSA-N 293.670 2.190 30 40 CEEB N#Cc1ccc(CSc2nnc(NC(N)=O)s2)cc1 76333479 QHBRKMAKKFGAKF-UHFFFAOYSA-N 291.361 2.193 30 40 CEEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccnc1 44921817 RLDWOJCPFALABI-HNNXBMFYSA-N 291.314 2.172 30 40 CEEB CCCc1nc(Cn2c(C)nc(C#N)c2C#N)cs1 97102575 WKCWHBZGMAVDQM-UHFFFAOYSA-N 271.349 2.392 30 40 CEEB N#Cc1cccc(N[C@@H]2CCCN(CC(F)(F)F)C2)n1 295725812 VFVNMFHHLCNGGQ-LLVKDONJSA-N 284.285 2.392 30 40 CEEB C[C@@H]1C[C@@H](C)CN(CCCN/C(N)=N/Cc2ccco2)C1 69387229 DRSFJSZSGITUEY-ZIAGYGMSSA-N 292.427 2.052 30 40 CEEB N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1 45315590 SYKKEBRXRXCNEC-AYSLTRBKSA-N 264.638 2.176 30 40 CEEB CN1C[C@@H](Nc2ccc(Cl)cc2C#N)CCC1=O 77900808 XZTHSAKYYMPAOF-NSHDSACASA-N 263.728 2.244 30 40 CEEB COc1ccccc1OCC#CCNC(=O)C1CCCC1 90610352 PFXHVCAHIWZESR-UHFFFAOYSA-N 287.359 2.384 30 40 CEEB C=CCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@@]21CC(=O)c2ccccc2O1 19016032 CJBCAQJVFULGGD-VYSRMENRSA-N 297.354 2.349 30 40 CEEB Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2c1cnn2C 2171432775 STQJYXVJIUFZLG-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB CCCc1nc(NCCN)c(C#N)c2c1COC(C)(C)C2 22862708 QEOJZOGLMSYWGS-UHFFFAOYSA-N 288.395 2.128 30 40 CEEB C=CCOc1ccc(CNC[C@H](C)O)cc1OCC 6537908 BFUGMJSMSOWOSZ-LBPRGKRZSA-N 265.353 2.121 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C=C/c1ccccc1 104358035 FIBCQIUCIIDBNX-VZRFDZNKSA-N 292.338 2.493 30 40 CEEB C[C@@H](C/C(O)=N/S(=O)(=O)N1CCCCC1)C1CC1 49135660 IHENCCNJEVNUQK-JTQLQIEISA-N 274.386 2.110 30 40 CEEB N#Cc1cnc(SCc2cc(-c3ccco3)on2)nc1N 8187419 OYZSXTJBXQNBPM-UHFFFAOYSA-N 299.315 2.471 30 40 CEEB C=CCN(C(=O)[C@H]1C[C@@H]1c1cnn(C)c1)C1CCCC1 69166139 BHZZPNLMYTYRNK-CABCVRRESA-N 273.380 2.481 30 40 CEEB O=C(NCC#Cc1ccccc1)N[C@H]1COc2ccccc21 69981114 ZTUUJAPOHLFNCD-INIZCTEOSA-N 292.338 2.471 30 40 CEEB N#Cc1cc(N2CC[C@H]3OCCC[C@@H]3C2)ccc1[N+](=O)[O-] 97145190 MAPZUZBHRDQGMX-IAQYHMDHSA-N 287.319 2.472 30 40 CEEB C#Cc1cccc(NCc2ccc(C(=O)N(C)C)[nH]2)c1 95944585 VUTLYXOWVHVUTJ-UHFFFAOYSA-N 267.332 2.310 30 40 CEEB N#Cc1ccc(CN2CCC(C(=O)NC3CC3)CC2)cc1 55915764 KYKXXBZPIRBJPL-UHFFFAOYSA-N 283.375 2.049 30 40 CEEB C=CCN1C(=O)CCC[C@]12CCCN(CC1CC1)C2 96050024 XLKHNNLYMGDMKD-MRXNPFEDSA-N 262.397 2.430 30 40 CEEB N#Cc1cccc(C(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)c1 238876135 OBWZCSJQFUKWHP-BBRMVZONSA-N 290.326 2.250 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1c(C)noc1C 660066646 FVAXPKDKAMUFLG-TXEJJXNPSA-N 282.365 2.163 30 40 CEEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1 5760719 RNGGDQGPILKTQU-HTQZYQBOSA-N 288.299 2.274 30 40 CEEB C=CCOc1c(C(=O)OCC)cnc2c1cnn2CC 13283535 YYYWJGFKVIPSLT-UHFFFAOYSA-N 275.308 2.193 30 40 CEEB CC(=O)[C@@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N 13406523 WUTYHTAHLPCSRI-FVQBIDKESA-N 270.332 2.120 30 40 CEEB C=CCn1c(SCCS(C)(=O)=O)nc2ccccc21 40457398 WUHAWNNBKACTOD-UHFFFAOYSA-N 296.417 2.359 30 40 CEEB CCOC1=CC(=O)[C@@H](C(=O)OC)[C@H](c2ccccc2)C1 3156568 AFSDWJIWDXLYGS-ZFWWWQNUSA-N 274.316 2.453 30 40 CEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN(Cc2ccccc2)CC1 100966014 BFGGGMZJMAEXBH-SJGCAEJHSA-N 299.418 2.433 30 40 CEEB C#CCNC(=O)N(Cc1cccs1)C[C@@H]1CCCO1 48309687 IOGWSDQXZWUVRU-LBPRGKRZSA-N 278.377 2.072 30 40 CEEB C[C@H]1CN(c2oc(-c3ccco3)nc2C#N)C[C@@H](C)O1 13115642 ABXBFSUJQIDIAF-AOOOYVTPSA-N 273.292 2.420 30 40 CEEB C[C@@H](Cn1cccn1)Nc1ccc(C#N)c([N+](=O)[O-])c1 94591733 IUAMNKSEXVUWGT-JTQLQIEISA-N 271.280 2.164 30 40 CEEB CCn1nc(C)c(/C=N/Nc2nc(C)cc(C)n2)c1C 4871679 WETYKLFEXTWPLE-OVCLIPMQSA-N 272.356 2.373 30 40 CEEB C#CCSCCN[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2 97034714 IUJMPZJVYXZHRC-MCIONIFRSA-N 265.422 2.290 30 40 CEEB Cn1cc([C@H]2CCCN2C(=O)Cc2ccc(C#N)cc2)cn1 71796656 GZNKESUSUOSNRY-MRXNPFEDSA-N 294.358 2.198 30 40 CEEB Cn1cc([C@H]2CCCN2C(=O)c2ccc(C#N)cc2)cn1 71797002 SUEYQZUVSQOKCP-OAHLLOKOSA-N 280.331 2.269 30 40 CEEB COc1ccccc1SCC(=O)/C=C/N1CCOCC1 69874376 FRYIOCDNONQEIC-VOTSOKGWSA-N 293.388 2.202 30 40 CEEB Cc1ccn(Cc2ccc(C#N)cc2F)c(=O)c1C#N 97114963 VIIDCMIOLOFYHG-UHFFFAOYSA-N 267.263 2.087 30 40 CEEB CCOc1ccc(NC(=O)C(C)(C)OC)cc1C#N 225789271 VLOLQRPONRJCDO-UHFFFAOYSA-N 262.309 2.320 30 40 CEEB C=CCOC1CC2(CCN(Cc3cnn(C)c3)CC2)C1 96227822 PZYHVFOUNNKMLK-UHFFFAOYSA-N 275.396 2.367 30 40 CEEB NC(=S)N/N=C/C(Br)=C/c1ccccc1 152741 YFFZKDMAFFSNTO-XGLIJBRHSA-N 284.182 2.241 30 40 CEEB CC(C)(C)OC(=O)NC[C@@H](N)c1ccccc1C#N 19796165 HTAJNMYHEPBDIM-GFCCVEGCSA-N 261.325 2.083 30 40 CEEB COCC1CCN(c2ncc(C#N)cc2Cl)CC1 78669832 OVHWNYYQHISYRI-UHFFFAOYSA-N 265.744 2.469 30 40 CEEB CCCCCOC(=O)C#CC(=O)OCCCCC 1737269 OTBAGALLPLIXRZ-UHFFFAOYSA-N 254.326 2.457 30 40 CEEB N#Cc1cnn2c(=N)c(-c3cccc(Cl)c3)c[nH]c12 105893998 JCAVKYGUOZPJQZ-UHFFFAOYSA-N 269.695 2.334 30 40 CEEB Cc1n[nH]cc1CN[C@@H]1CCCN(c2ccccc2C#N)C1 109078135 SVZBJASRLSBSQY-MRXNPFEDSA-N 295.390 2.348 30 40 CEEB CC(C)[C@H](NCC(=O)NCCC#N)c1ccc(F)cc1 27369497 QDOGRWUEPLQAKZ-HNNXBMFYSA-N 277.343 2.142 30 40 CEEB Oc1ccccc1/C=N\NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2 104191273 AAIIZTWLPBIJGA-VAQBLRFSSA-N 287.388 2.155 30 40 CEEB Cc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1 13473173 JUNHQBJCWZVSAT-BQYQJAHWSA-N 284.315 2.083 30 40 CEEB in-vitro C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)Cn1cccn1 97144494 XSBVDGDRZYKMSL-NSHDSACASA-N 285.307 2.411 30 40 CEEB CCCOc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 16741431 NPROEEYOYHZPAZ-QQFZQELXSA-N 281.377 2.081 30 40 CEEB C#CCN(CCCS(=O)(=O)C(C)C)C1CCCCC1 95412396 HFHLWFQSFHSXNJ-UHFFFAOYSA-N 285.453 2.468 30 40 CEEB C#CCOC(=O)c1ccc(OCc2cccnc2)cc1 216844010 YKHFRAPLULSTKF-UHFFFAOYSA-N 267.284 2.451 30 40 CEEB CCN(CC)S(=O)(=O)/N=C(\O)c1ccc(C)cc1F 79150614 IDNUWBMXMFJWCL-UHFFFAOYSA-N 288.344 2.025 30 40 CEEB C=C[C@]12CCC[C@H]1N(Cc1ccccc1)[C@H](C(=O)OC)O2 226086290 FQXLIZUTMBAYRV-VYDXJSESSA-N 287.359 2.495 30 40 CEEB C=CCNC(=O)NC(=O)[C@@H](C)Sc1ccoc1C 131559175 LLTJGAUAXQHQAB-SECBINFHSA-N 268.338 2.080 30 40 CEEB C=CCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC=C 1600253 HEBKPAWCVUSXMB-VXGBXAGGSA-N 252.310 2.251 30 40 CEEB Cc1ccc(/C(CSC(=S)N(C)C)=N/O)c(O)c1 5542511 DSAKOLNKMVSEBR-JLHYYAGUSA-N 284.406 2.459 30 40 CEEB CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO 112977876 INMIULFREHIAOX-LXKVQUBZSA-N 258.358 2.190 30 40 CEEB C[C@H]1CCCCN1CC(=O)NC1(C#N)CCCCC1 40460834 UDLLEHVYSCSKRU-ZDUSSCGKSA-N 263.385 2.203 30 40 CEEB CCCCCCC[C@H](C)CNC(=O)[C@@H]1CCC(=O)N1 102135969 FAIUVJGRAMMFLC-STQMWFEESA-N 268.401 2.378 30 40 CEEB CCc1oc(/C(O)=N/S(=O)(=O)CC2CC2)cc1C 97015294 WGWOLXCOSZODHG-UHFFFAOYSA-N 271.338 2.195 30 40 CEEB N#Cc1cccnc1N(CCO)Cc1ccsc1 76064142 BHQNUUDPUJRSIS-UHFFFAOYSA-N 259.334 2.014 30 40 CEEB O=C(C1=C(O)N=C(C2CCCCC2)NN1)c1ccncc1 3177243 LKOOITNXRGDKSG-UHFFFAOYSA-N 286.335 2.078 30 40 CEEB Cc1csc(C2=C(N)N(CCc3ccccc3)CC2=O)n1 3171537 RCDHSMWGQVXBFE-UHFFFAOYSA-N 299.399 2.206 30 40 CEEB COc1ccccc1-c1n[nH]c(/N=C(\O)[C@@H]2CCCO2)n1 48374158 AVWNYLKKEMGWFH-NSHDSACASA-N 288.307 2.247 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(C)no2)cc1 4110310 DNZQFHFUVRGPNA-UHFFFAOYSA-N 295.320 2.006 30 40 CEEB Cc1csc(SCC(=O)NC2(C#N)CCCC2)n1 5101681 NXQVHSMUFJQCSE-UHFFFAOYSA-N 281.406 2.496 30 40 CEEB COC(=O)c1cc(C#N)c(N2CCCCC2)nc1C 20219153 HMFRFRFYQHCZOO-UHFFFAOYSA-N 259.309 2.039 30 40 CEEB Cc1ccccc1C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1 18143658 LFDWKXJHJIDDKC-VCHYOVAHSA-N 283.331 2.284 30 40 CEEB CC/N=C(/NCC[C@H]1CCCO1)N(C)Cc1ccco1 73861933 TWIVOSWZDCZVJV-CYBMUJFWSA-N 279.384 2.246 30 40 CEEB Cc1ccnc([C@H](NC(=O)C#Cc2ccccc2)C2CC2)n1 95986960 JUVWFDIGEPIBOP-QGZVFWFLSA-N 291.354 2.404 30 40 CEEB C/N=C(\NCCc1ccn(C(C)C)n1)NCCC(C)C 95963034 CSVFMNYTXZRYHA-UHFFFAOYSA-N 279.432 2.218 30 40 CEEB C=C(CN(C)C)C(=O)c1cc(OC)c(OC)cc1OC 61860574 KFEUHMSTVKWZAL-UHFFFAOYSA-N 279.336 2.013 30 40 CEEB N#Cc1c(Cc2ccc(Br)cc2)noc1N 225849621 UAHMTQBTNXNWRF-UHFFFAOYSA-N 278.109 2.482 30 40 CEEB CC1(C)OB(c2cc3cc[nH]c(Cl)c-3n2)OC1(C)C 258837506 STIQEHWBFMUXKP-UHFFFAOYSA-N 278.548 2.467 30 40 CEEB CSc1ncc(C#N)c(N2C[C@@H]3CCC[C@H]3C2)n1 1889061986 YKIFEBXFXQPAJH-UWVGGRQHSA-N 260.366 2.306 30 40 CEEB CCNC(=S)N/N=C/c1ccc(N2CCCCC2)cc1 3577200 KDVHYBWUFKEVKD-SFQUDFHCSA-N 290.436 2.495 30 40 CEEB O=C1C=C/C(=N/Nc2ccc3c(c2)OCO3)c2cccnc21 100812131 XYBMYWKJBZWDGA-UNOMPAQXSA-N 293.282 2.379 30 40 CEEB C[C@H]1CN(c2oc(-c3ccco3)nc2C#N)C[C@H](C)O1 542707 ABXBFSUJQIDIAF-UWVGGRQHSA-N 273.292 2.420 30 40 CEEB COc1ccc(C[C@H](C)C(=O)NC(C)(C)C#N)cc1OC 97237089 FZYJWBRVORRIJO-NSHDSACASA-N 290.363 2.301 30 40 CEEB CC(C)c1nc(OCC(=O)O)c(C#N)c2c1CCC2 12324716 WRMNMSZDVRBYSR-UHFFFAOYSA-N 260.293 2.029 30 40 CEEB COc1ccccc1N1CCN(c2ccc(C#N)cn2)CC1 22242199 GDHLELXODAHUNO-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB C=CCSc1nnc(NC(=O)[C@H]2C[C@@H]2C)s1 10218941 HUMFRLBWOQWAKF-BQBZGAKWSA-N 255.368 2.411 30 40 CEEB C=CCNC(=O)N1CCN(c2ccccc2C)CC1 9378786 RXHFLECWWPGPNU-UHFFFAOYSA-N 259.353 2.013 30 40 CEEB CC(C)[C@@H]1CN(C)CCN1C(=O)Nc1ccc(C#N)cc1 95399461 RIYGBBMZTHJZRU-HNNXBMFYSA-N 286.379 2.362 30 40 CEEB Cc1ccccc1OCCN1CCN(CCCC#N)CC1 95394086 KJAQGWYBEGSCHC-UHFFFAOYSA-N 287.407 2.295 30 40 CEEB CC[C@@]1(C)CN(C(=O)NCc2ccc(C#N)cc2)CCO1 187805829 USIRBJLWPIVQBC-INIZCTEOSA-N 287.363 2.269 30 40 CEEB CC#CCn1cnc2sc3c(c2c1=O)CCCC3 78916811 YXLNUQJSCQIEPM-UHFFFAOYSA-N 258.346 2.360 30 40 CEEB CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2)[C@H]1O 39426700 UCEHSLHTSICLRD-LSDHHAIUSA-N 272.348 2.227 30 40 CEEB in-vitro C=CCn1c(S)nnc1CCN1C[C@@H](C)C[C@H](C)C1 41689991 ORSHZYUAGFZBCO-RYUDHWBXSA-N 280.441 2.273 30 40 CEEB C#CCOc1ccc(C(=O)N(CC#C)CC(F)(F)F)cc1 78870122 IVIVMCZPDDXQNZ-UHFFFAOYSA-N 295.260 2.336 30 40 CEEB C=CCN(C)[C@H](C(=O)OC)c1cc(F)c(F)c(F)c1 89340305 WMUYQFNXSPESJF-LBPRGKRZSA-N 273.254 2.436 30 40 CEEB Cc1cc(C)n(/N=C/c2ccc(N(C)C)cc2)c(=O)c1C#N 116408 FGUBHURGADNLFW-YBFXNURJSA-N 294.358 2.285 30 40 CEEB Cc1cc(C)n(/N=C/c2ccccc2[N+](=O)[O-])c(=O)c1C#N 116560 YCLSDFHMYZXHLK-RQZCQDPDSA-N 296.286 2.127 30 40 CEEB N/C(=N/O)c1cccc(Cn2cnc3ccccc32)c1 19474078 QCCDHVZSESNVIQ-UHFFFAOYSA-N 266.304 2.179 30 40 CEEB CC(C)N1CCC(CNC(=O)c2ccc(C#N)cc2)CC1 12442772 CQJPIAPORNOKQG-UHFFFAOYSA-N 285.391 2.408 30 40 CEEB N#Cc1cccnc1NC[C@@H]1COc2ccccc2O1 24106879 CQEVUGXKPQGKCZ-GFCCVEGCSA-N 267.288 2.205 30 40 CEEB N#Cc1ccc([C@@H](O)c2ccc(F)cc2)c(CO)c1 8782785 JOWBVIAXILQDHG-HNNXBMFYSA-N 257.264 2.271 30 40 CEEB C=CCO[C@@H]1CN(Cc2cccc(OC)c2)[C@@H]2COC[C@H]12 2055718346 DCHOWLGQKFNDJS-GVDBMIGSSA-N 289.375 2.097 30 40 CEEB Cc1c(O)c(O)c2c(c1O)C(=O)C(Cl)=C(Cl)C2=O 518691 VPFGQTGXNJSBKO-UHFFFAOYSA-N 289.070 2.180 30 40 CEEB biogenic C[C@H](NC(=O)c1cccc(C#N)c1)c1ccncc1 6125050 JDEVPFOOHOEYPT-NSHDSACASA-N 251.289 2.444 30 40 CEEB CCc1cc2c(c(C(=O)C[N+](C)(C)C)c1CC)OCCO2 2102855 UCOFMKXXIWQWDY-UHFFFAOYSA-N 292.399 2.472 30 40 CEEB biogenic C=CCNC(=O)C1(NC(=O)c2ccco2)CCCCC1 58310021 GVHJVABUKVSRDC-UHFFFAOYSA-N 276.336 2.015 30 40 CEEB N#Cc1ccc(NCCc2nnc3ccccn23)c(F)c1 65594187 FNRZOPSNPUSJME-UHFFFAOYSA-N 281.294 2.395 30 40 CEEB CC[C@@H](C)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 9698494 OYQBCPPYXIEIOH-SECBINFHSA-N 298.350 2.135 30 40 CEEB CCCCN/C(N)=N/Cc1cccc(N2CCCC2=O)c1 72272492 DCGHBAJVXIYPHE-UHFFFAOYSA-N 288.395 2.018 30 40 CEEB C#CCN(c1nccs1)S(=O)(=O)Cc1ccccc1 95433066 OVSFIDKCUDZTDP-UHFFFAOYSA-N 292.385 2.113 30 40 CEEB C[C@@H](Sc1ccccc1O)C(=O)N(C)CCC#N 89368838 AWYGFTCBWTXETD-SNVBAGLBSA-N 264.350 2.245 30 40 CEEB Cc1ccc(C(=O)C[n+]2cc(C)n3c2CCC3)cc1 28047833 XXEAIAFANMEWBZ-UHFFFAOYSA-N 255.341 2.222 30 40 CEEB C=CCc1cc(/C=N/O)cc(OCC)c1OCC(=O)O 409074126 KHUIWIGCDWVVIW-OVCLIPMQSA-N 279.292 2.085 30 40 CEEB N#Cc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 141064789 MTKMGOLKZGWYJT-VXLYETTFSA-N 279.299 2.173 30 40 CEEB COC(=O)c1ccc(Cl)c(Cn2ccnc2C#N)c1 97237175 KGUALKMKEVLQQN-UHFFFAOYSA-N 275.695 2.243 30 40 CEEB O=C1Nc2ccccc2/C1=N\Nc1ccc(C(=O)O)cc1 5875192 FPXPKITXJXKODA-UHFFFAOYSA-N 281.271 2.153 30 40 CEEB O=C1CCCC2=C1[C@@H](c1cccc(F)c1)NC(=S)N2 2601622 SFJHOXXVHQIZRC-CYBMUJFWSA-N 276.336 2.352 30 40 CEEB CN1/C(=C/C=N/n2cnnc2)C(C)(C)c2ccccc21 100916812 OJQDNCSKUPMUTC-HECFVYJASA-N 267.336 2.424 30 40 CEEB Cc1cc(C(=O)OCC#N)c2cnn(C(C)C)c2n1 10204796 LASPHMJXUCVIAG-UHFFFAOYSA-N 258.281 2.001 30 40 CEEB C[C@H]1C[C@H](C)CN(C(=O)COc2ccccc2C#N)C1 3445366 RPGGPUPPDMSWDV-STQMWFEESA-N 272.348 2.442 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@H]2C[C@@H]2C)c1 48518111 MWEBGNUOPIFDCA-ONGXEEELSA-N 253.323 2.296 30 40 CEEB CC(C)[C@H](C)NS(=O)(=O)Cc1ccc(C#N)cc1 9256544 QDWGORNPNFIYLJ-NSHDSACASA-N 266.366 2.022 30 40 CEEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)[C@@H]1C[C@@H]1c1ccccc1 98055452 WVBWOJWYWCXGNX-YDCWUURFSA-N 283.335 2.065 30 40 CEEB COC(=O)C(F)(F)C(F)(F)OC(F)=C(F)F 38241213 DPADEDHVXSSDMN-UHFFFAOYSA-N 256.073 2.439 30 40 CEEB Cn1ccnc1C[C@@H]1CCCN(Cc2ccc(C#N)o2)C1 97377028 ASCXFTAKOXFHAQ-ZDUSSCGKSA-N 284.363 2.339 30 40 CEEB CCCCCCCC[C@H](C(=O)O)[C@@H](O)CC(=O)O 38143773 ROYIOVVKJBERGN-QWRGUYRKSA-N 260.330 2.273 30 40 CEEB biogenic,in-vitro Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1ccco1 159854 LYVCDMUMMYDIHA-AWNIVKPZSA-N 267.672 2.166 30 40 CEEB N#Cc1ccc(NC(=O)CSc2ncccn2)cc1 801574 JTIFSHZRVNLVEC-UHFFFAOYSA-N 270.317 2.079 30 40 CEEB CC1CCN(C(=O)CNc2cccc(C#N)c2)CC1 12538450 HNBPHDYESCINSQ-UHFFFAOYSA-N 257.337 2.229 30 40 CEEB N#CCSc1nnc([C@H]2COc3ccccc3O2)o1 5860559 RVNNBMXADLUXBT-SNVBAGLBSA-N 275.289 2.198 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)c1ccc(N2CCCC2)nc1 78420079 FGSFLWYNNQIMAD-LBPRGKRZSA-N 272.352 2.056 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc(F)c2)C(=O)O1 3543709 XLLRIASLRGOJRV-VBROQKIQSA-N 274.247 2.054 30 40 CEEB CN(C)C/C(=N\O)c1ccc(Br)cc1 49597336 OLZCPGBGCQBKPP-ZRDIBKRKSA-N 257.131 2.189 30 40 CEEB Cc1ccn2ncc(C(=O)Nc3cc(C#N)ccc3C)c2n1 68674520 MABMHFVJAWQTPC-UHFFFAOYSA-N 291.314 2.470 30 40 CEEB Cc1ccc(CNc2nccnc2C#N)c(N2CCCC2)n1 97080667 CPFSOYOKALIPMS-UHFFFAOYSA-N 294.362 2.264 30 40 CEEB Cc1cc(S(=O)(=O)Nc2ncccc2C#N)c(C)s1 97104533 OLFISIVBCKEAAP-UHFFFAOYSA-N 293.373 2.432 30 40 CEEB CCN(CCC#N)C(=O)COc1cc(C)ccc1F 96420454 VPFVXNQEYVALIG-UHFFFAOYSA-N 264.300 2.275 30 40 CEEB N#Cc1cc(F)ccc1NC[C@H]1COC2(CCOCC2)O1 95464301 JLSNGJULWBKWAI-ZDUSSCGKSA-N 292.310 2.031 30 40 CEEB C[C@@H]1CCC[C@H](CO)N1Cc1ccc(F)c(C#N)c1 96499926 AUBWMVDGHZTKAM-BXUZGUMPSA-N 262.328 2.433 30 40 CEEB CNc1nn(-c2ccccc2C(F)(F)F)nc1C#N 256049117 YFSMQAGJFADOHY-UHFFFAOYSA-N 267.214 2.199 30 40 CEEB N#Cc1ccc(COC(=O)CN2CCCCCC2=O)cc1 5540208 WUKJCHXHURPGMP-UHFFFAOYSA-N 286.331 2.004 30 40 CEEB C#CCNC(=O)CN(Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 30152389 XGMAUCJLKBVTPU-DOMZBBRYSA-N 286.375 2.117 30 40 CEEB Cc1cc(O)n(-c2ccccc2Cl)c(=O)c1C#N 20031356 PGZGFFRHAZSEOF-UHFFFAOYSA-N 260.680 2.377 30 40 CEEB C=CCSc1nc(C)c(CC(=O)OCCCC)c(=O)[nH]1 18210857 CYLQZYZMPQQEQL-UHFFFAOYSA-N 296.392 2.242 30 40 CEEB C#CCOc1ccccc1OC(=O)c1cc(C)nn1CC 78655604 YVDLRBZHCFNXPV-UHFFFAOYSA-N 284.315 2.443 30 40 CEEB C=CCOc1c(Cl)cc(CNC[C@@H](C)O)cc1OC 6455682 QZCKEZIYMIKTNY-SNVBAGLBSA-N 285.771 2.384 30 40 CEEB O=C1ON=C(c2ccccc2)[C@H]1C(=O)c1ccccc1 100921746 SVVFJNDRCLYVHB-ZDUSSCGKSA-N 265.268 2.447 30 40 CEEB C=CCNC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C 12776982 XZNNYAHANHNUAH-CQSZACIVSA-N 290.363 2.240 30 40 CEEB Cc1nn(CCOc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-] 36779079 WPFCXNKCCFERMK-UHFFFAOYSA-N 286.291 2.359 30 40 CEEB Cc1cc(C)n(CC(=O)OCc2ccccc2)c(=O)c1C#N 408602744 DNECDFJIJAOHNI-UHFFFAOYSA-N 296.326 2.080 30 40 CEEB Cn1ncc(C#N)c1NC(=O)c1cccc(Cl)c1 13002466 DGHNMMAPXKKXHY-UHFFFAOYSA-N 260.684 2.197 30 40 CEEB COc1ccc(/C(N)=N\O)cc1OC1CCCC1 4364242 IXCVJUBFNZUOPG-UHFFFAOYSA-N 250.298 2.111 30 40 CEEB in-vitro Cc1nc(C(=O)N(C)[C@H](C)c2cccnc2)ccc1C#N 68173459 ASIKZKSHDWKVHK-GFCCVEGCSA-N 280.331 2.490 30 40 CEEB C=CCn1c(SCCOCCO)nc2ccccc21 69738814 KZMYSOJTZMIJII-UHFFFAOYSA-N 278.377 2.323 30 40 CEEB CC(C)(C)c1n[nH]cc1CNCCNc1ncccc1C#N 71825411 KWLYQICKDZGDIF-UHFFFAOYSA-N 298.394 2.176 30 40 CEEB Cc1nn(C(C)(C)C)c(=O)n1Cc1ccc(F)c(C#N)c1 96501870 OYJKSQZVMYKEAL-UHFFFAOYSA-N 288.326 2.167 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])cc1C 71900170 SUUSYWCJUWVTDK-ZIAGYGMSSA-N 287.319 2.215 30 40 CEEB Cc1cc(S(=O)(=O)/N=C(\O)c2ccco2)c(C)o1 97035235 PMSAUZDULSQSNO-UHFFFAOYSA-N 269.278 2.183 30 40 CEEB Cc1nn(C)c(C)c1C(=O)[C@H](C#N)c1ccc(F)cn1 80421334 SMULKRHZOYUCIQ-LLVKDONJSA-N 272.283 2.061 30 40 CEEB C=CCO[C@H]1CN(Cc2c(C)noc2C)[C@@H]2CCCO[C@H]12 96187034 HTPNSPFXWHUIHE-PMPSAXMXSA-N 292.379 2.226 30 40 CEEB CC(C)(C#N)c1ccccc1CSC[C@@H](O)CO 96480835 OBRINNWQQMZSEN-LBPRGKRZSA-N 265.378 2.074 30 40 CEEB N#Cc1c(CCCN[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)n[nH]c1N 245237759 VBOBWYUYVAYYCU-XRMRDTNMSA-N 299.422 2.210 30 40 CEEB N#Cc1cccnc1NCC[S@](=O)c1ccccc1 69739865 LFDRAUZAYXAEHF-LJQANCHMSA-N 271.345 2.173 30 40 CEEB N#CCc1ccc(OCCOn2nnc3ccccc32)cc1 69813006 LJKDRYIGOUALJL-UHFFFAOYSA-N 294.314 2.005 30 40 CEEB CSc1c(C#N)c(=O)oc2c1c(=O)oc1ccccc12 16248702 FJMXTPSGUUATLR-UHFFFAOYSA-N 285.280 2.493 30 40 CEEB N#Cc1ccc(Sc2nccc(O)n2)c([N+](=O)[O-])c1 16384408 RQKRMJRIPVOCHL-UHFFFAOYSA-N 274.261 2.113 30 40 CEEB Cc1nc(Cc2nnc(S[C@H](C)C#N)o2)cs1 5833593 JTQHCECQXGCRQL-ZCFIWIBFSA-N 266.351 2.430 30 40 CEEB COc1ccc([C@@H](c2c(O)n[nH]c2C)C(C#N)C#N)cc1 77613 JHFBSMKTBWCZHI-CQSZACIVSA-N 282.303 2.228 30 40 CEEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCO1 21143904 AFUXXWXVYYHRKU-ZDUSSCGKSA-N 297.276 2.352 30 40 CEEB Cc1nn2c(C)c(C(=O)Nc3ccccc3)cnc2c1C#N 530552 JUQDCINCDXJPJW-UHFFFAOYSA-N 291.314 2.470 30 40 CEEB Nc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O 104268321 UYVKOAYPFTVSIG-LUAWRHEFSA-N 280.283 2.367 30 40 CEEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCN=C1c1ccccc1 104860789 UNDLIDLRRPVYOG-QGCVYKAKSA-N 269.348 2.378 30 40 CEEB C=C(C)CN1CCC(NC(=O)NCC(C)(C)C)CC1 71879800 HLMZHVZRULZXIB-UHFFFAOYSA-N 267.417 2.372 30 40 CEEB C=CCNC(=O)[C@H](C)N[C@H](C)c1ccc(F)cc1F 69738820 JIRXPRSWAWBRCD-ZJUUUORDSA-N 268.307 2.306 30 40 CEEB C=C(Br)CN(C)Cc1nc([C@@H](C)OC)no1 84667805 FXVADMWHOQQXAP-MRVPVSSYSA-N 290.161 2.117 30 40 CEEB Cn1cc([C@@H]2OCC[C@H]2CNCc2ccc(C#N)cc2)cn1 89755295 JZIXMIKIBNEGMY-DOTOQJQBSA-N 296.374 2.159 30 40 CEEB COc1cc(/C=N/n2c(C)nnc2S)ccc1C 408861914 BSKAGJNOVXJYJS-NTUHNPAUSA-N 262.338 2.074 30 40 CEEB N#Cc1csc(CN2CCC[C@@H]2Cn2ccnc2)c1 188407836 HZXMHPFWHJDTOG-CYBMUJFWSA-N 272.377 2.481 30 40 CEEB C=C1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1 199750856 TYHLUCBZLJPFFD-CHWSQXEVSA-N 275.304 2.332 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1CCC(C)CC1 225866943 NNXHNRXBNHXFKR-UHFFFAOYSA-N 276.384 2.215 30 40 CEEB N#Cc1ccc(O)c(NC(=O)c2ccncc2F)c1 75093115 HAOHDMKVRIECNX-UHFFFAOYSA-N 257.224 2.050 30 40 CEEB O=C1ON=C(c2ccccc2)/C1=C/N1CCCCC1 5873073 QIJAGXGPEHOJBB-QBFSEMIESA-N 256.305 2.317 30 40 CEEB N#Cc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1 13442630 KSTAXGUKXVSYDC-UHFFFAOYSA-N 294.310 2.229 30 40 CEEB Cc1cnccc1O[C@@H]1CCN(c2ncccc2C#N)C1 1889089343 WNFWCABHUDJQQH-CQSZACIVSA-N 280.331 2.314 30 40 CEEB N#Cc1cc2c(nc1SCC(=O)O)CCCCC2 377478 MUFJWHFGQCIKSO-UHFFFAOYSA-N 262.334 2.399 30 40 CEEB CSC[C@](C)(O)CNc1c(F)cc(C#N)cc1F 79017087 OKTKAMVBWBJUOG-GFCCVEGCSA-N 272.320 2.362 30 40 CEEB N#Cc1cccc(OS(=O)(=O)c2ccccc2)c1 24838877 KVQSMDQKJNDJLF-UHFFFAOYSA-N 259.286 2.326 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@]23O[C@@]12[C@@H]1CC[C@@H]3C1 101047651 NVUKXINSKXVELQ-NSLUBLRVSA-N 286.327 2.266 30 40 CEEB O=C1N(O)[C@]2(C=CCCC2)/C(=N\O)C12CCCCC2 100458233 FTANTFDDWBMRRV-XFNCEPBJSA-N 264.325 2.477 30 40 CEEB C=CC[C@](O)(CCN1CCOCC1)c1ccc(OC)cc1 27346272 RLKSIJMXAAPGOH-KRWDZBQOSA-N 291.391 2.181 30 40 CEEB N#Cc1cccc(NCC(=O)NCCc2ccccc2)c1 15123943 RSHSFJUWIGRQLA-UHFFFAOYSA-N 279.343 2.329 30 40 CEEB C=CCC[C@@H](O)CN1CC[C@H](Nc2ccccc2)C1 95966197 ROJIJQSQYHMHNE-JKSUJKDBSA-N 260.381 2.500 30 40 CEEB C#CCNC(=O)COc1cccc(Cl)c1Cl 9951289 FLORPVUBOKRYGN-UHFFFAOYSA-N 258.104 2.122 30 40 CEEB Cc1ccccc1Cn1c(C#N)cc(N)c1N(C)C 225863545 BLEAGBXCWRPYTK-UHFFFAOYSA-N 254.337 2.365 30 40 CEEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 225859491 FLCHBYCQQXNLOA-UHFFFAOYSA-N 288.395 2.297 30 40 CEEB Cc1nnc(NC(=O)C2(C#N)CCCCC2)n1C1CC1 252488582 IUYUTKRSZIABJE-UHFFFAOYSA-N 273.340 2.334 30 40 CEEB CC/N=C(/NCc1noc(C)n1)N[C@@H]1CCC[C@H](CC)C1 88965656 NXOZSFWKFJVILF-QWHCGFSZSA-N 293.415 2.402 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCN3CCCC[C@H]3C2)n1 247911616 LPGIEJXWENLGGK-AWEZNQCLSA-N 270.380 2.245 30 40 CEEB CCOCCS[C@H]1CCN(c2sccc2C#N)C1=O 83095777 WIJXPRRGAPPDIK-NSHDSACASA-N 296.417 2.495 30 40 CEEB CCOc1ncc(Cl)cc1B1OC(C)(C)C(C)(C)O1 206204230 XOOIQGCESLKEKD-UHFFFAOYSA-N 283.564 2.433 30 40 CEEB N#Cc1cccc(CN2CCC(NC(=O)C3CCC3)CC2)c1 360192013 FAXYOIPPSNOOTP-UHFFFAOYSA-N 297.402 2.439 30 40 CEEB Cc1nc2ccccn2c1CSc1ncc(C#N)c(N)n1 78876789 VKFSVFHCFHGFBH-UHFFFAOYSA-N 296.359 2.179 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/N=C1\NC(=O)CS1)C2 100870620 SIEAACZXISTASO-ASVDSOCISA-N 265.382 2.408 30 40 CEEB O=C(O/N=C1/CCCc2nonc21)c1ccccc1F 59488905 KAWOBNHSASIQBQ-GDNBJRDFSA-N 275.239 2.106 30 40 CEEB N#Cc1ccccc1S(=O)(=O)Oc1ccccc1F 10224119 AZJOWNZQRAWPOW-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB O=C1C=C(NCNc2ccccn2)C(=O)c2ccccc21 100349631 BXPIAHZPMZCIFQ-UHFFFAOYSA-N 279.299 2.004 30 40 CEEB CS(=O)(=O)/N=C(\O)c1cnc(-c2ccccc2)s1 48486926 TVDBMECUCZNQOR-UHFFFAOYSA-N 282.346 2.074 30 40 CEEB CO/N=C\CC(=O)Nc1ccc(Br)cc1 12950168 PKAXDXDKIOFSMM-GHXNOFRVSA-N 271.114 2.410 30 40 CEEB COc1cc(Cl)cc(/C=C2\C(=O)ON=C2C)c1O 6555578 STXROYSIQCXOFD-WTKPLQERSA-N 267.668 2.370 30 40 CEEB C=CCNC(=O)Nc1ccc2c(c1)CCCC(=O)N2 71799366 UPIDZMRMCHXZSH-UHFFFAOYSA-N 259.309 2.269 30 40 CEEB O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 95921741 NXHPVXNYPQJIOB-UHFFFAOYSA-N 256.261 2.058 30 40 CEEB in-vitro CN(C)c1ccnc(Nc2ccc(O)cc2)c1C#N 36382159 WOIJPBCYCOVADS-UHFFFAOYSA-N 254.293 2.468 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C12CC2 408726313 BDQICVVRKAHYHT-UXOAXIEHSA-N 290.322 2.260 30 40 CEEB CCOCCCNc1oc(-c2cccnc2)nc1C#N 35672288 WGPRRJWMIDPIIB-UHFFFAOYSA-N 272.308 2.447 30 40 CEEB Cc1ccc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)o1 130417805 CPFXNBNNEABYOQ-UHFFFAOYSA-N 282.299 2.363 30 40 CEEB N/C(=N\O)c1ccc(-c2nc3ccccc3[nH]2)cc1 72284133 QFWOEQUMUPOATC-UHFFFAOYSA-N 252.277 2.324 30 40 CEEB Cc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1F 225859947 IXZBCKOBPCOLLS-UHFFFAOYSA-N 272.283 2.028 30 40 CEEB C=CCO[C@H]1CN(Cc2scnc2C)[C@@H]2CCCO[C@H]12 96187050 LZUCTNOVXBQNJL-IPYPFGDCSA-N 294.420 2.386 30 40 CEEB CCO[C@H](C)OCC#Cc1ccc(OC)c(OC)c1 95631931 IELJHMPBLUIWPO-LBPRGKRZSA-N 264.321 2.454 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)C1CCCCC1 7016170 DGVXFOKZWVZPBZ-HNNXBMFYSA-N 265.401 2.305 30 40 CEEB CN(Cc1cccc(C#N)c1)Cc1nc(C2CC2)no1 26331363 DRUQTXONPAMHHP-UHFFFAOYSA-N 268.320 2.451 30 40 CEEB O/C(=N\c1nnc(-c2ccsc2)o1)C1=COCCO1 49029156 QQTYWNOPMDSBLN-UHFFFAOYSA-N 279.277 2.274 30 40 CEEB O=c1[nH]c2ccc(/N=C/c3ccc(O)cc3O)cc2[nH]1 101633522 AOJDVIAMXNDJLT-VIZOYTHASA-N 269.260 2.018 30 40 CEEB CCC(CC)C(=O)O/N=C(\N)Cc1ccc(OC)cc1 4905776 RVVRUOPRCYBTRY-UHFFFAOYSA-N 278.352 2.489 30 40 CEEB N/N=C(/C[C@H]1OC(=O)c2ccccc21)c1ccco1 6576177 LIOOSEALZVCYQJ-YYTPVVGHSA-N 256.261 2.244 30 40 CEEB CN(C)CC(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl 97101870 QUGVSRLMNPSDQW-JTQLQIEISA-N 286.162 2.236 30 40 CEEB CCCCNC(=S)N(C)/N=C/c1ccc(C(=O)O)cc1 3309410 PQFUQSIRMPDOQO-MHWRWJLKSA-N 293.392 2.325 30 40 CEEB Cc1nn(C[C@@H](C#N)CCC#N)c(=O)c2ccccc12 13023519 SMQSYTVOJXTVHD-GFCCVEGCSA-N 266.304 2.148 30 40 CEEB Cc1c(/C=N/Nc2ccc(C(=O)O)cc2)cc(C#N)n1C 7890778 PYOMHWWLLUKNTO-RQZCQDPDSA-N 282.303 2.349 30 40 CEEB N#Cc1c(CSc2cn[nH]n2)cn2ccccc12 95411490 YQAWSOOQDWCWNU-UHFFFAOYSA-N 255.306 2.221 30 40 CEEB C=CC[C@H](CO)CNC(=O)c1sccc1OC(F)F 95986130 ZDWVVWBPIIBDSC-QMMMGPOBSA-N 291.319 2.264 30 40 CEEB C/N=C(/N)NC[C@@H]1CCN(c2cc(Cl)ccc2C)C1 66246345 ZIPHDHFSRQVOHV-NSHDSACASA-N 280.803 2.009 30 40 CEEB N#CC1(C(=O)NCCc2cccc(C(=O)O)c2)CCCC1 225553522 ATZJAADHQHPNNN-UHFFFAOYSA-N 286.331 2.127 30 40 CEEB [N-]=[N+]=Nc1nc2c(N)ncnc2n1Cc1ccccc1 85389345 JOZPJDJYZJPOIP-UHFFFAOYSA-N 266.268 2.399 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1 96042017 VXGMXKXARQMWPU-SGMGOOAPSA-N 280.393 2.078 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(OC)c1 96184369 BORVAVXMKCAOAE-JKSUJKDBSA-N 286.375 2.170 30 40 CEEB N#Cc1cccc(CN2CC[C@@H](O)[C@@H]2Cc2cccnc2)c1 96200102 LQTPCRAWZSWXNH-ZWKOTPCHSA-N 293.370 2.131 30 40 CEEB COc1cc([C@@H](C)OC[C@H]2CO2)cc(OC)c1OC 95095980 MHPVCKPNVUGVKW-KOLCDFICSA-N 268.309 2.189 30 40 CEEB COC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1sccc1C#N 96460930 RJYGDTUCOMTOFK-QWRGUYRKSA-N 292.360 2.081 30 40 CEEB C#CCOc1ccc(F)cc1NC(=O)c1cc(C)n[nH]1 75146408 CQUXDVYVRSZTSZ-UHFFFAOYSA-N 273.267 2.122 30 40 CEEB CC(C)C[C@H](CO)NC(=O)N[C@H](C)c1cccc(C#N)c1 95424880 NQJZBPQTOAEMMA-IUODEOHRSA-N 289.379 2.325 30 40 CEEB CCOc1cc(CNc2ccc(C#N)cn2)ccn1 95951809 KSGNTFMWVCMRCL-UHFFFAOYSA-N 254.293 2.359 30 40 CEEB C(=N/N1CCN(Cc2ccccc2)CC1)\c1cccnc1 19372225 BVUDSACVRDVVNU-XMHGGMMESA-N 280.375 2.233 30 40 CEEB Cc1cc(C)c(C#N)c(SCc2cc(O)n[nH]2)n1 103749 LNOFZOWGWGOAIG-UHFFFAOYSA-N 260.322 2.291 30 40 CEEB N#Cc1ncn(Cc2ccc(OC(F)F)cc2)c1C#N 97050331 VVAONPHVTJAURD-UHFFFAOYSA-N 274.230 2.276 30 40 CEEB COc1ccc(C(=O)/C=C(C)/N=C(\N)S)cc1 100928517 RMPNNFMMXFQVAC-BQYQJAHWSA-N 250.323 2.026 30 40 CEEB C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccccc1F 57355225 ZUJZNTIIQIKWLE-WFASDCNBSA-N 290.338 2.037 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1scnc1C)CCO2 106865182 BTYBGBCZAOIVRV-NFAWXSAZSA-N 294.420 2.386 30 40 CEEB CCOc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1O 6499555 WKUKZXMRJYUVSD-NTUHNPAUSA-N 278.337 2.236 30 40 CEEB C=C[C@@H](C)NC(=O)N(C)C[C@H](C)c1nccs1 96010051 CKQKJFAQKSQZKU-VHSXEESVSA-N 253.371 2.463 30 40 CEEB C[C@@]1(c2ccco2)NC(=O)N(Cc2ccccc2C#N)C1=O 9450317 SEOIHJSSOKZTBN-INIZCTEOSA-N 295.298 2.118 30 40 CEEB CC(C)C[C@H](C)OCCC(=O)N[C@@]1(C#N)CCSC1 87233671 PZTJZQGROJWGQJ-GXTWGEPZSA-N 284.425 2.343 30 40 CEEB O=C(O)/C=C\[C@](F)(OC(F)(F)F)C(F)(F)F 36533633 RVHICSLFQMDXOH-XDSMRRFISA-N 256.073 2.392 30 40 CEEB C#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)N(C)C)C2)c1 40088475 TXHZLQQOOABMKX-AWEZNQCLSA-N 299.374 2.000 30 40 CEEB CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC(OC[C@@H]1CO1)C2 95095869 GPNRJJKXTODYLX-ZGVCCVRISA-N 283.368 2.332 30 40 CEEB COc1ccnc(N/N=C/C2=Cc3ccccc3OC2)n1 46097732 IHMDWWHCXFIBLV-RQZCQDPDSA-N 282.303 2.359 30 40 CEEB CC(C)CC(=O)[C@H](C#N)C(=O)NC1CCCCC1 48541004 VSEBCINCHSISPG-LBPRGKRZSA-N 250.342 2.190 30 40 CEEB N#Cc1ccc(CNC(=O)Cc2cccs2)cc1 40070308 QDUBODSQIIEURF-UHFFFAOYSA-N 256.330 2.479 30 40 CEEB CCOC(=O)[C@H]1CCCN(Cc2ccc(C#N)cc2)C1 8730516 NZFOYEOTOJYWEA-HNNXBMFYSA-N 272.348 2.333 30 40 CEEB C[C@@H](Nc1c([N+](=O)[O-])ncn1C)c1ccc(C#N)cc1 29588814 CHIQDMSIYGHAQN-SECBINFHSA-N 271.280 2.373 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc(C)c(F)c2)CC1 50025825 WNGGPWYKDCJOBQ-UHFFFAOYSA-N 274.339 2.418 30 40 CEEB CO[C@@H](C(=O)N[C@H](C#N)C(C)(C)C)c1ccccc1 96500444 VUGJGLOSTKIHLR-CHWSQXEVSA-N 260.337 2.429 30 40 CEEB N#CC1(N2CCC3(CC2)OCCO3)CCCCC1 20178875 KULSKDVRVUUDAS-UHFFFAOYSA-N 250.342 2.052 30 40 CEEB COC[C@@H](NC(=O)NCc1cccc(C#N)c1)c1ccco1 83897948 LJHDPDPPRHDABP-CQSZACIVSA-N 299.330 2.338 30 40 CEEB CCOC(=O)/C(Cc1ccc2ccccc2n1)=N/O 104129833 CTVQLBFIRMEBNQ-DTQAZKPQSA-N 258.277 2.171 30 40 CEEB C/C(=N/N1CCOCC1)c1cn(C(C)(C)C)nc1C 63356046 KDFFHFPXNKRRJW-PTNGSMBKSA-N 264.373 2.003 30 40 CEEB Cc1cc(=O)c(C(=O)/C=C/c2cccc(O)c2)c(O)o1 4012191 PXANCZAISZRMEC-AATRIKPKSA-N 272.256 2.256 30 40 CEEB COc1ccc2oc(C(=O)n3ncc(C#N)c3N)c(C)c2c1 65530510 TWHRPVKZGDEZAX-UHFFFAOYSA-N 296.286 2.089 30 40 CEEB N#Cc1ccccc1OCCN1CCC[C@@H]1Cn1cccn1 70037124 WUTQULVIOSIRML-MRXNPFEDSA-N 296.374 2.298 30 40 CEEB C=CCSc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1 9764090 DRSWXXWDVHWMIM-UHFFFAOYSA-N 296.373 2.418 30 40 CEEB C[C@@H](NCc1nnc(-c2ccc(C#N)cc2)o1)[C@H]1CCCO1 97374119 BQLQXPNXZHLCCS-BXUZGUMPSA-N 298.346 2.265 30 40 CEEB COC[C@@](C)(C#N)NC(=O)c1ccc(F)c(Cl)c1F 97137677 IXIUJGCYSUKSLU-GFCCVEGCSA-N 288.681 2.277 30 40 CEEB CCN(CC#N)C(=O)c1ccc(Br)c(O)c1 95997774 NWBACCPNLFXJHN-UHFFFAOYSA-N 283.125 2.140 30 40 CEEB CCCCOc1ccc(/C=N\NC(N)=S)cc1 20282696 XDJHBXUXBRZNBT-ZROIWOOFSA-N 251.355 2.033 30 40 CEEB C[C@H](C#N)NC(=O)[C@@H](C)Oc1cccc(Cl)c1 50165692 CCKRXBHQOAMBEZ-RKDXNWHRSA-N 252.701 2.136 30 40 CEEB N#CC1(C(=O)N[C@H]2CCCc3cn[nH]c32)CCCCC1 95969416 OSDWPHHSISGAMV-LBPRGKRZSA-N 272.352 2.377 30 40 CEEB C=CCCOCCNC(=O)Cc1ccn(-c2ccccc2)n1 89893950 BDILCBVAUSEFIT-UHFFFAOYSA-N 299.374 2.124 30 40 CEEB CN(CCN1CCCC1)Cc1cc(F)ccc1C#N 89899277 MYUHEMMPMRFAGQ-UHFFFAOYSA-N 261.344 2.225 30 40 CEEB CC1=C/C(=N\S(=O)(=O)c2ccccc2)C=C(Cl)C1=O 16779904 SUOIIIOZYGOLMR-XNTDXEJSSA-N 295.747 2.468 30 40 CEEB CCC/C(=N\NC(=S)N(C)C)c1ccccn1 17128188 PVIGQOLQAOJURN-SDNWHVSQSA-N 250.371 2.022 30 40 CEEB CCOc1cc(C#N)cc(I)c1O 2801498 IVSLDCBERYFMQU-UHFFFAOYSA-N 289.072 2.267 30 40 CEEB Cc1cc(Cl)nc(/N=C(\N)Nc2ccccc2)n1 20353393 CYPJEVNPWDNJSK-UHFFFAOYSA-N 261.716 2.497 30 40 CEEB C=CCN(Cc1cccc(C#N)c1)Cc1nnnn1C1CC1 63300220 IPYYGDYBSAMTRG-UHFFFAOYSA-N 294.362 2.068 30 40 CEEB CCn1cc(C(=O)/C=C/c2cn(C)nc2C)c(C)n1 4651967 MIBCHJWYKFJROQ-VOTSOKGWSA-N 258.325 2.149 30 40 CEEB N#Cc1nccnc1NC[C@H]1CCc2ccccc2N1 69895267 BUJBOHWLGSJRPF-GFCCVEGCSA-N 265.320 2.187 30 40 CEEB Cc1ccn(Cc2noc(-c3ccsc3)n2)c(=O)c1C#N 97114954 DAIJIBPERHBKKF-UHFFFAOYSA-N 298.327 2.188 30 40 CEEB N#CCc1cccc(C(=O)OCC2(O)CCCC2)c1 89774496 HDNWKVQQQWFIFD-UHFFFAOYSA-N 259.305 2.215 30 40 CEEB C=CCN(CC=C)C(=O)c1cc(C)nc2c1c(C)nn2C 27985221 VXRBLTHXESMCOR-UHFFFAOYSA-N 284.363 2.399 30 40 CEEB Cc1ccccc1N/N=C1\N=C(N)c2ccccc21 70503731 JRGBKKIIXPAWKC-UHFFFAOYSA-N 250.305 2.488 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@@H](CC(=O)O)C(=O)O 39738112 FAIFKXVFDPTYBI-YPSCGRKGSA-N 280.320 2.114 30 40 CEEB CN(CC#N)Cc1ccc(Br)c([N+](=O)[O-])c1 96489833 GJIYNXYKRFNNCK-UHFFFAOYSA-N 284.113 2.313 30 40 CEEB COc1cc(C#N)ccc1CN[C@H](C)[C@H]1CCCO1 97374267 HFQNEVRBBQEIAT-BXUZGUMPSA-N 260.337 2.224 30 40 CEEB Cc1cc(C)nc(/N=C/c2cc([N+](=O)[O-])ccc2O)n1 5541378 FGSXWBZVYPFBKA-VGOFMYFVSA-N 272.264 2.458 30 40 CEEB N=C(/N=C(\S)N1CCCCC1)N1CCCCC1 5566869 DZWLSYYQJOCSEI-UHFFFAOYSA-N 254.403 2.179 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@](C)(C=NO)[C@@H](F)C1 309878088 XOKYQYAOCSZDMU-JOYOIKCWSA-N 260.309 2.432 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](NC(=O)C3CC3)C2)cc1 1888855794 KMXGVKXCHVDQRZ-CQSZACIVSA-N 269.348 2.053 30 40 CEEB CCOc1ccc(C)cc1C(=O)/C=C(\O)C(=O)O 106679663 MZRKXJXTKYBPDG-XFFZJAGNSA-N 250.250 2.103 30 40 CEEB N#CC1(C#N)OC(C#N)(C#N)[C@@H]2c3ccccc3C=C[C@@H]21 480946 MRKQQVZWVDKYMR-UONOGXRCSA-N 272.267 2.015 30 40 CEEB O=C1O[C@H]2C=CC=C[C@H]2C(Nc2ccccc2)=C1[N+](=O)[O-] 4869720 WNVGTJLDANQQQF-NEPJUHHUSA-N 284.271 2.254 30 40 CEEB CCCCC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 8570271 GTQDBEZCLGRFJO-UHFFFAOYSA-N 298.350 2.280 30 40 CEEB CCN(CC#N)S(=O)(=O)c1ccc2c(c1)CCCC2 57575537 HAGSUZADGWZLSX-UHFFFAOYSA-N 278.377 2.100 30 40 CEEB COc1ccc(CCC(=O)N(CC#N)C2CC2)cc1 58342886 WURUJVWJBUJQPF-UHFFFAOYSA-N 258.321 2.142 30 40 CEEB C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(O)c1 10339504 JUKLZQQYDWESQK-RFAUZJTJSA-N 296.330 2.252 30 40 CEEB C[C@@H]1c2ccsc2CCN1CC(=O)N(C)C(C)(C)C#N 29194536 BRJDKOLTPSIUKX-LLVKDONJSA-N 291.420 2.428 30 40 CEEB COc1cccc(-c2nn(CCC#N)cc2C(=O)O)c1 3410533 CPARXMCWOLEZKS-UHFFFAOYSA-N 271.276 2.171 30 40 CEEB C=C(C)COc1c(OC)cc(CCN)cc1OC 27299466 FOXJFBFFGULACD-UHFFFAOYSA-N 251.326 2.160 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc2cnncc2c1 408975900 CMFZULQMXLCSHE-UHFFFAOYSA-N 253.305 2.444 30 40 CEEB C=CCn1nc(Cc2cccc(C)c2)c(C#N)c1N 225836983 OEMYRONSRYUXAO-UHFFFAOYSA-N 252.321 2.422 30 40 CEEB FC(F)(F)c1nnc(S)n1N=Cc1ccccc1 245253803 FYCWKMRHRPAJIG-UHFFFAOYSA-N 272.255 2.468 30 40 CEEB CCC(C)(C)NC[C@@H](O)COc1ccccc1C#N 4214111 MMKLQZPUMDLVHF-CYBMUJFWSA-N 262.353 2.076 30 40 CEEB in-man Cc1nc2ccccc2c(C)c1CC(=O)OCC#N 11196373 YPNYOARQHGNCLH-UHFFFAOYSA-N 254.289 2.461 30 40 CEEB C[C@H]1CCC[C@@H](C)N1C1=NC2(CCCC2)[C@H](C#N)C(=O)N1 14608380 BTARFYRKQWUTDE-FRRDWIJNSA-N 288.395 2.188 30 40 CEEB CCc1nnc(N/N=C/c2ccccc2C(F)(F)F)n1N 4596756 GCSZCOUZSSQHSP-REZTVBANSA-N 298.272 2.019 30 40 CEEB O=C1/C(=C\c2ccc(N3CCOCC3)cc2)N2CCC1CC2 32459170 TUQPFLASISVASB-GHRIWEEISA-N 298.386 2.159 30 40 CEEB C=CCNCc1ccc(OCC(=O)NC(C)(C)C)cc1 6882412 GWHGKGMFWJUYFQ-UHFFFAOYSA-N 276.380 2.256 30 40 CEEB CN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 21487110 JUTNPNBAQUDRSX-VAQFQWRASA-N 291.354 2.458 30 40 CEEB CC(C)N1C(=O)C2(CCN(CC#N)CC2)c2ccccc21 101883377 BAJHIWIHBMXISP-UHFFFAOYSA-N 283.375 2.299 30 40 CEEB Cc1cc(C)n(-c2ccc(C(=O)OCC#N)cc2)n1 3469185 ARLZISWJAUARBG-UHFFFAOYSA-N 255.277 2.170 30 40 CEEB CCc1c(C(=O)N[C@@H](C)CC#N)cnn1-c1ccccc1 64318179 CFQZYKXILJEIPH-LBPRGKRZSA-N 282.347 2.467 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccccc2O)C(C(=O)OC)=C1C 4525730 HSYOEEHLERXZMR-RAXLEYEMSA-N 299.326 2.251 30 40 CEEB N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCCCC2 4812488 QRNSSXVUTDETOC-VOTSOKGWSA-N 290.344 2.468 30 40 CEEB N#Cc1cnc(SCCOc2ccc(F)cc2)nc1N 7046179 ZCQUJWRUCOOTTR-UHFFFAOYSA-N 290.323 2.241 30 40 CEEB N#Cc1ccsc1NC(=O)c1cnn(-c2ccccc2)n1 7735225 UKHBURAGTAGITJ-UHFFFAOYSA-N 295.327 2.453 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)C1CCCCC1 7786453 CVBVOVMPMSJYOD-UHFFFAOYSA-N 263.385 2.203 30 40 CEEB N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc(=S)[nH]c1O 17007255 AGXNLNMPHFXGSH-UHFFFAOYSA-N 274.261 2.292 30 40 CEEB N#Cc1ccc(CS(=O)(=O)Nc2ccncc2F)cc1 97047000 ACSIZSOECOHVQC-UHFFFAOYSA-N 291.307 2.034 30 40 CEEB Cn1cc(Br)cc1C(=O)N[C@@H](C#N)C(C)(C)C 85438746 VNJXZJJGMKNKQO-JTQLQIEISA-N 298.184 2.456 30 40 CEEB C=CCN(CC=C)c1ncc(C(N)=O)cc1Cl 75092943 XJGPMZKHPBFGHS-UHFFFAOYSA-N 251.717 2.012 30 40 CEEB C/N=C1/S/C(=C/c2ccc(C#N)cc2)C(=O)N1C 408929132 HKXWANAYYNCRBP-IGTWKLTNSA-N 257.318 2.090 30 40 CEEB Cc1ccc(NC(=O)CNc2oc(C)nc2C#N)cc1 35673093 OYRJCTLVVHTMLF-UHFFFAOYSA-N 270.292 2.214 30 40 CEEB C=CCN(CC=C)C(=O)N[C@H]1CCCC[C@@H]1OC 74760068 FWRVGTVKUCCULH-STQMWFEESA-N 252.358 2.328 30 40 CEEB C=CCN(CC=C)S(=O)(=O)c1ccc(Cl)c(N)c1 40316189 QEVGQIROMMLFPT-UHFFFAOYSA-N 286.784 2.285 30 40 CEEB C#CCNC(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 89261761 OWCBRUPCYHTNER-VXGBXAGGSA-N 278.149 2.302 30 40 CEEB COc1ccc(NC(=O)[C@@](C)(OC)C2CC2)cc1C#N 225812437 SXVKMUDPJKJXIR-HNNXBMFYSA-N 274.320 2.320 30 40 CEEB C[C@@H](O)[C@@H](C)SCCOc1cccc(C#N)c1 96430275 GXRUSBWZEOJFLZ-GHMZBOCLSA-N 251.351 2.440 30 40 CEEB N#Cc1c[nH][nH]c1=NCc1cnc(C2CCC2)s1 576212898 HUZNSLRTIRGEPG-UHFFFAOYSA-N 259.338 2.039 30 40 CEEB C=CCN(CC=C)S(=O)(=O)c1cccc(F)c1 57427955 QXQZHLJCSNBRIQ-UHFFFAOYSA-N 255.314 2.188 30 40 CEEB Cc1ccc([C@@H]2OCCC[C@@H]2C(=O)NCC#N)cc1 98013903 UKLQPQZPMIRFTA-KBPBESRZSA-N 258.321 2.103 30 40 CEEB CC1(C)OB(c2cccc3c2OCCC3)OC1(C)C 170018972 KPZLZRFLKYIMPY-UHFFFAOYSA-N 260.142 2.311 30 40 CEEB CC(C)(O)[C@H]1CCCN1Cc1ccc(F)c(C#N)c1 96486809 LOHOAANTHJIASV-CQSZACIVSA-N 262.328 2.433 30 40 CEEB CSc1n[nH]c(NC(=O)c2ccccc2)c1C#N 5237311 GFFGIMYONYFDAM-UHFFFAOYSA-N 258.306 2.256 30 40 CEEB CCN(CC)S(=O)(=O)c1ccc(C)c(/N=C/N(C)C)c1 5943790 FKSVEKPLRFAESL-RVDMUPIBSA-N 297.424 2.247 30 40 CEEB N#C[C@H]1[C@H](C#N)N2CCCN2[C@H]1c1ccc(Cl)cc1 19169267 QAAHEEMRGUMKBO-IHRRRGAJSA-N 272.739 2.349 30 40 CEEB CC1(C)CC(=O)C(=CNC[C@@H](O)c2ccccc2)C(=O)C1 100729617 UEOWBVDNYQHVMA-MRXNPFEDSA-N 287.359 2.152 30 40 CEEB CCNc1nc(N[C@H](C)CC)nc(ON=C(C)C)n1 347831 GHADMIZLDQOPPC-SECBINFHSA-N 266.349 2.288 30 40 CEEB C=C1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1CO 1582252 FLSZGRFUOQOYAF-NHYWBVRUSA-N 282.343 2.162 30 40 CEEB CC/N=C(/NCCOC)N[C@@H](C)c1ccc(F)cc1F 78808878 IEERQMQZBWHJTN-JTQLQIEISA-N 285.338 2.227 30 40 CEEB C=C(Br)CN1C(=O)CN(c2ccccc2)C1=O 69895202 IMTLUUDKBGLUBZ-UHFFFAOYSA-N 295.136 2.364 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\CCCCO)c([N+](=O)[O-])c1 4789648 FEAHEHDTLBTQRC-SDQBBNPISA-N 282.256 2.063 30 40 CEEB NC(N)=NC(=O)N(c1ccccc1)c1ccccc1 6252297 YQZXYZNAHQONAG-UHFFFAOYSA-N 254.293 2.218 30 40 CEEB NC(N)=N/C(N)=N\c1ccc2c(Cl)c(Cl)ccc2c1 6525026 OKCLSMCTKZSRMH-UHFFFAOYSA-N 296.161 2.366 30 40 CEEB Cc1ccc2c(c1)C(c1ccccc1)=[N+]([O-])CC(=O)N2 2300184 JVIUDMCNFWWVAQ-UHFFFAOYSA-N 266.300 2.295 30 40 CEEB C#CCNC(=O)c1ccc(COc2ccc(F)cc2)o1 45617198 YIVSWJWHOCRRML-UHFFFAOYSA-N 273.263 2.361 30 40 CEEB N#Cc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 4739618 MHJGPVMFYZWECP-LZYBPNLTSA-N 267.248 2.307 30 40 CEEB Cn1ccc2ccn(CCOc3ccccc3C#N)c(=O)c21 96007406 LNCRHSXBEDDFBM-UHFFFAOYSA-N 293.326 2.291 30 40 CEEB N#Cc1ccc(OCc2nnnn2C2CC2)c(Cl)c1 69161065 DXXGDMWICNIZIH-UHFFFAOYSA-N 275.699 2.112 30 40 CEEB Cc1ccc(-c2nc(C#N)c(N3CCC[C@H](O)C3)o2)cc1 96346400 FPPKQTJRGKQICX-ZDUSSCGKSA-N 283.331 2.483 30 40 CEEB CC(C)C[C@@H](CCO)CNC(=O)C1(C#N)CCCC1 84457024 PTJLPHQFOFYSAN-CYBMUJFWSA-N 266.385 2.231 30 40 CEEB C=CCOc1ccc(NC(=O)C(=O)NCCCC)cc1 408708476 IJDGDJCQWGLSIS-UHFFFAOYSA-N 276.336 2.106 30 40 CEEB C[C@@H](NCCCC#N)c1ccc(S(C)(=O)=O)c(F)c1 95985355 VVIJAPMVBHQOLB-SNVBAGLBSA-N 284.356 2.184 30 40 CEEB O=C(O)[C@@H](/N=C/c1ccccc1)[C@H](O)c1ccccc1 31923245 XSLGZWLJBJNJJZ-FLKQJBRMSA-N 269.300 2.292 30 40 CEEB C#CCCCCC(=O)N(C)c1ccccc1S(C)(=O)=O 121325255 CIBLKYIIJGGORR-UHFFFAOYSA-N 293.388 2.247 30 40 CEEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1ccc(F)cc1 96532103 QBUIWTFUTMNFDC-UHFFFAOYSA-N 296.348 2.412 30 40 CEEB N#Cc1ccccc1/C=C\C(=O)NCCCCCC(=O)O 5003970 KEFXQCAUPVTQMN-KTKRTIGZSA-N 286.331 2.333 30 40 CEEB Cc1cc(=O)oc2cc(O)c(C(=O)/C=C\N(C)C)cc12 17175532 DVZGNGISCGRIBU-PLNGDYQASA-N 273.288 2.065 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C2/CCCc3ccccc32)n1 32658769 NJGSBSAMCREAGJ-AQTBWJFISA-N 268.320 2.231 30 40 CEEB C=CCNC(=O)[C@H](C)OC(=O)c1ccccc1SC 21604108 APTTXDRTCKGMJK-JTQLQIEISA-N 279.361 2.256 30 40 CEEB CCOC(=O)COc1ccc(Br)cc1C#N 114185 MHJDCLCMPWGYGX-UHFFFAOYSA-N 284.109 2.263 30 40 CEEB O=S(=O)(c1ccccc1)N(C[C@@H]1CO1)c1ccccc1 380631 KXVMOKANHHXLSB-CQSZACIVSA-N 289.356 2.281 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 12303117 YARNAKYZVOOBMR-CQSZACIVSA-N 278.396 2.108 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@@]23O[C@@]12[C@@H]1CC[C@@H]3C1 101047654 NVUKXINSKXVELQ-HOJOPBEUSA-N 286.327 2.266 30 40 CEEB CC(=O)Nc1ccc([S@](=O)CCCC#N)cc1 97164026 ONGXAOFSCZLENJ-KRWDZBQOSA-N 250.323 2.056 30 40 CEEB N#CC1(C#N)[C@@H](C(=O)c2ccccc2)C12CCOCC2 2227965 PGUCRQQJARJRNZ-AWEZNQCLSA-N 266.300 2.329 30 40 CEEB CCc1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1 3582055 OUZTXUIDWWGOQM-FDMDGMSGSA-N 284.311 2.477 30 40 CEEB N#CC1CCN(C(=O)c2cc(-c3ccco3)on2)CC1 41110325 RDIAYYBHMQOSML-UHFFFAOYSA-N 271.276 2.310 30 40 CEEB N#CC1(NC(=O)COC(=O)c2cccs2)CCCCC1 16049697 ITZYASXBRPZKNN-UHFFFAOYSA-N 292.360 2.248 30 40 CEEB C=CCn1c(SCc2ccc(F)cc2F)n[nH]c1=O 96469727 IJBJDOAQYYTMHB-UHFFFAOYSA-N 283.303 2.328 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccoc1 96055230 ZXWHGTIELFWJIP-HRCADAONSA-N 277.364 2.462 30 40 CEEB CCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C 256051876 KVNQDUDOEAXKIT-UHFFFAOYSA-N 286.184 2.435 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1ccc(OCC#N)cc1 8085840 ZSQCBXKJGXLQDF-RIYZIHGNSA-N 273.321 2.034 30 40 CEEB N#Cc1ccc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)cc1 2298048275 BXMSNVNNZNAFPJ-HUUCEWRRSA-N 267.376 2.479 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1ccccc1OC 104497449 QDCITVVCZQZNDM-GXDHUFHOSA-N 256.689 2.223 30 40 CEEB C=CCN(CC=C)C1=CC(=O)C(=O)c2ccccc21 1707095 ORPMYOMOYACKJK-UHFFFAOYSA-N 253.301 2.467 30 40 CEEB CC(C)C/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519853 LJYLXGWXNXLMIP-UHFFFAOYSA-N 299.377 2.383 30 40 CEEB CC[C@H](C)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 9698496 OYQBCPPYXIEIOH-VIFPVBQESA-N 298.350 2.135 30 40 CEEB Cn1cc(C#N)cc1C(=O)N1C[C@@H]2CCCC[C@H]2C1 98018933 AJWATSFMIHKDBP-STQMWFEESA-N 257.337 2.159 30 40 CEEB CN(C)C(=NCCc1cc2ccccc2[nH]1)N(C)C 135109182 JYLMXPRAZOQDHV-UHFFFAOYSA-N 258.369 2.190 30 40 CEEB C=CCO[C@H]1C[C@H]2CN(Cc3ccc(F)cc3)CCN2C1 96082315 OLSPEKQPLJRUEA-IRXDYDNUSA-N 290.382 2.287 30 40 CEEB CC1(C)OB(c2cc(O)ccc2Br)OC1(C)C 206215255 TUBPPVYFPJVQCT-UHFFFAOYSA-N 298.973 2.454 30 40 CEEB CCOP(=O)(OCC)c1c(C)sc(N)c1C#N 15084185 RGBPZDVSVAIJBY-UHFFFAOYSA-N 274.282 2.402 30 40 CEEB Cc1ccc(C(=O)C[n+]2ccsc2/N=C/N(C)C)cc1 4276878 WPZHRWPNNVRTJX-UHFFFAOYSA-N 288.396 2.448 30 40 CEEB C[C@](C#N)(NC(=O)CNc1ccc(F)cc1)C1CC1 30284602 CPGSNVIRGFHZSB-CQSZACIVSA-N 261.300 2.046 30 40 CEEB C=C(C)CN(CC)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 40161122 FXCFDHWIRCIOMN-XJKSGUPXSA-N 293.411 2.343 30 40 CEEB CCCCNC(=O)Cn1cc(C#N)c2ccccc21 51319008 KZPMZFBBVVMNTK-UHFFFAOYSA-N 255.321 2.429 30 40 CEEB CO[C@@H]1C=CC[C@@](C#N)(c2ccccc2)C1(C#N)C#N 340770 WCBDLCSHSNTSSW-HUUCEWRRSA-N 263.300 2.456 30 40 CEEB C[C@H](NCc1ccc(C#N)cc1)C(=O)N1CCCC[C@H]1C 71924570 UZYLGCWDBMXBRI-KGLIPLIRSA-N 285.391 2.437 30 40 CEEB O=C1C=C(Br)C(=O)[C@@]12CCc1ccccc12 1617080 IQFPNRVCYKVXMC-CYBMUJFWSA-N 277.117 2.301 30 40 CEEB C[N+](=C/c1ccccc1O)/N=C/c1ccccc1O 1713911 DLPADRDTOLCJAD-UHFFFAOYSA-O 255.297 2.193 30 40 CEEB Cc1ccc(S(=O)(=O)OC(CF)CF)cc1 2540278 SEAKFGLUHZHMLG-UHFFFAOYSA-N 250.266 2.008 30 40 CEEB C=CCCC(=O)Nc1nc(CC(=O)OCC)cs1 54401045 KXEZFQKNIFQDRE-UHFFFAOYSA-N 268.338 2.153 30 40 CEEB C#CCOc1c(Br)cc(/C=N/O)cc1OC 109290132 GPHHNZAAVFPCPG-NTUHNPAUSA-N 284.109 2.278 30 40 CEEB C=C1C[C@H](C(=O)OC)[C@H](NC(=O)OC(C)(C)C)C1 101781034 XMBXQXTXVMETJK-VHSXEESVSA-N 255.314 2.019 30 40 CEEB CN(C[C@H]1COc2ccccc2O1)C[C@H](C#N)CCC#N 48333831 SIDVVADAXWXGBL-KBPBESRZSA-N 285.347 2.202 30 40 CEEB CN(C)[C@H](CNc1ncccc1C#N)c1ccco1 67949221 YXIQGUJZIZHMBB-GFCCVEGCSA-N 256.309 2.261 30 40 CEEB Cc1nn(C/C=C/c2ccccc2)c(=O)c(C#N)c1C 8251574 MRNCUQQBIQEOQG-RMKNXTFCSA-N 265.316 2.445 30 40 CEEB COC(=O)[C@H](C)N(Cc1ccccc1C#N)C1CC1 69658300 DSESKZMCNIHFBN-NSHDSACASA-N 258.321 2.084 30 40 CEEB Cc1cc(Cn2c(C)nnc2-c2cccc(C#N)c2)no1 89605069 UMSMOYQEMHSDMJ-UHFFFAOYSA-N 279.303 2.470 30 40 CEEB COc1ccc(C(=O)N2CCC(C#N)CC2)cc1OC 32120921 ZNNLYJKPTNCRLI-UHFFFAOYSA-N 274.320 2.080 30 40 CEEB C=CCOc1ccc(NC(=S)NCCOC)cc1 225283376 KLLZJASHWRPGHA-UHFFFAOYSA-N 266.366 2.184 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O 226629318 WDDAADQWTOOAQF-GFHYGRAKSA-N 290.322 2.116 30 40 CEEB N#Cc1ccc(N2CCC[C@H](c3nncn3C3CC3)C2)cn1 91628049 BUWLWVFIZNOBIJ-LBPRGKRZSA-N 294.362 2.264 30 40 CEEB C=CCOCCCC(=O)N1CCc2ccc(O)cc2C1 96436115 UZNHBELGRKVXBF-UHFFFAOYSA-N 275.348 2.260 30 40 CEEB N#Cc1cc(N2CCOCC2)ccc1Br 95081091 BWQNTPZCJFCZRC-UHFFFAOYSA-N 267.126 2.157 30 40 CEEB N#CC1(COC(=O)c2cccc3cn[nH]c23)CCOCC1 96500264 KCMSZQSBEZOAQR-UHFFFAOYSA-N 285.303 2.040 30 40 CEEB CO[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cccn2C1 585095591 ZLXJYUBEQSWPFM-INIZCTEOSA-N 295.342 2.031 30 40 CEEB N#CCCSc1sc2c(O)cc(=O)[nH]c2c1C#N 19624517 FYBRQWMMUDIJKS-UHFFFAOYSA-N 277.330 2.173 30 40 CEEB N#Cc1ccc(NCCOc2ncccc2Cl)cn1 152046038 ZKKHQIZLEIUINY-UHFFFAOYSA-N 274.711 2.493 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCC(=O)OCC 1565519257 BMOOQWLANUAKPA-TXEJJXNPSA-N 251.326 2.039 30 40 CEEB COC[C@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1 40526852 PTKBZXWPVBAMBO-QMMMGPOBSA-N 267.716 2.368 30 40 CEEB C[C@H]1C(=O)C[C@@H](c2ccccc2)C(C#N)(C#N)C1(C#N)C#N 520485 DYKZSSLXMQCSSL-JSGCOSHPSA-N 288.310 2.446 30 40 CEEB CC[C@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4860261 VWPLDMKEFPNUND-FKGLVLAHSA-N 284.319 2.233 30 40 CEEB C=CC[C@H]1S/C(=N\N=C/c2ccc(OC)cc2)NC1=O 5010269 GTUMAYGPUXCXJV-CDCQXCROSA-N 289.360 2.193 30 40 CEEB CN(C(=O)c1ccn(-c2ccccc2)n1)C1(C#N)CCC1 65522703 TUEAWIAOVAAIFT-UHFFFAOYSA-N 280.331 2.391 30 40 CEEB C=CC[C@@H]1S/C(=N/N=C/c2cccs2)NC1=O 4937678 JNLJFMZZVZRZOY-SZUMLMDFSA-N 265.363 2.246 30 40 CEEB N#Cc1cc(F)ccc1CN1CCCC[C@H]1Cn1cncn1 69493444 DYMWWGMGGVFSRG-INIZCTEOSA-N 299.353 2.344 30 40 CEEB N#Cc1cccc(C(=O)OCCOCC(F)(F)F)c1 69660637 WJAMXLPVVGIIOP-UHFFFAOYSA-N 273.210 2.294 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1)[C@@H]1C[C@@H]31 409083772 OPPJBSBMWBFPJE-UWVQFEGYSA-N 292.338 2.074 30 40 CEEB C=CCO[C@@H]1CN(Cc2c(C)noc2C)[C@@H]2CCCO[C@H]12 97953780 HTPNSPFXWHUIHE-OAGGEKHMSA-N 292.379 2.226 30 40 CEEB CCOC(=O)/C(=N/O)c1c(C)nn(-c2ccccc2)c1C 100206570 KYKAUQWIZZHGLZ-SAPNQHFASA-N 287.319 2.231 30 40 CEEB Cc1nnc(NCCc2ccc(O)cc2)c(C#N)c1C 40737108 UNFXOHYCZUOSOU-UHFFFAOYSA-N 268.320 2.325 30 40 CEEB C=CCNC(=O)[C@@H](C)N(C)Cc1nc2c(s1)CCCC2 96448011 SMUXBUHEDYMUED-LLVKDONJSA-N 293.436 2.144 30 40 CEEB O=C1OC(c2ccccc2)=N/C1=N\Nc1ccccc1 103588748 JGUNDRHHCZCUPV-AQTBWJFISA-N 265.272 2.416 30 40 CEEB N#Cc1nccnc1-c1ccc(C(=O)N2CCCC2)cc1 32507908 AALYGYDXWMKENX-UHFFFAOYSA-N 278.315 2.251 30 40 CEEB COC(=O)/C(C#N)=N/Nc1cccc(Cl)c1C 358185 JFJOIDCVLQTMJO-XNTDXEJSSA-N 251.673 2.113 30 40 CEEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3C=C[C@@H]21 480947 MRKQQVZWVDKYMR-KBPBESRZSA-N 272.267 2.015 30 40 CEEB N#C[C@@H](c1ccccc1)c1ccc(N(CCO)CCO)cc1 1694245 BIQSIKWEDLDHDE-SFHVURJKSA-N 296.370 2.133 30 40 CEEB N#C[C@H](c1ccccc1)c1ccc(N(CCO)CCO)cc1 2043627 BIQSIKWEDLDHDE-GOSISDBHSA-N 296.370 2.133 30 40 CEEB N#CCN(C(=O)COc1ccc(C#N)cc1)c1ccccc1 23418193 YPDNFSLGHGJCSC-UHFFFAOYSA-N 291.310 2.494 30 40 CEEB CC[C@H](C)[C@H](NCC#Cc1cccc(Cl)c1)C(N)=O 95452695 GQNSKECLPXTRRE-FZMZJTMJSA-N 278.783 2.181 30 40 CEEB C=CCNC(=O)C(=O)N[C@H](C)c1cc(C)c(C)cc1C 22540441 YJNYFYDPPTXHNI-CYBMUJFWSA-N 274.364 2.091 30 40 CEEB Cn1nccc1/C=C/C(=O)Nc1sccc1C#N 36394156 QOQJNPQGBCHTSA-NSCUHMNNSA-N 258.306 2.005 30 40 CEEB N#Cc1cccc(CNCCOc2ccc3c(c2)OCO3)c1 48817198 UHJUEKCLRDIXJE-UHFFFAOYSA-N 296.326 2.456 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 67619632 MUZOKSPRXKEVSL-IJLUTSLNSA-N 264.369 2.294 30 40 CEEB N#Cc1ccc(CN2CCN(c3nccs3)CC2)cc1 19427752 KPGZLEUZIQRLFL-UHFFFAOYSA-N 284.388 2.337 30 40 CEEB C=C(C)CN1CCC(NC(=O)N(C)Cc2ccco2)CC1 71879957 RIOWLVLOJWTDQO-UHFFFAOYSA-N 291.395 2.462 30 40 CEEB N#C[C@@H](NC(=O)c1ncccc1O)c1ccc(F)cc1F 97102456 DNLLCJSOCXFGGI-LLVKDONJSA-N 289.241 2.060 30 40 CEEB CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccccc1 196043991 JXWSEQVHFOMBQW-CYBMUJFWSA-N 260.362 2.411 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1ccncc1 96082443 JHNXZCQSVLGQLW-GVDBMIGSSA-N 288.391 2.264 30 40 CEEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2Cc1nccs1 253372840 GXDSNMNOBPSGGP-QJPTWQEYSA-N 250.367 2.309 30 40 CEEB Cc1ccc(C(=O)N2CCN([C@H](C)CC#N)CC2)s1 49333286 PIOKOKGYIAZDKP-LLVKDONJSA-N 277.393 2.117 30 40 CEEB C=C(C)CN(CC)[C@@H]1CCCN(CC(F)(F)F)C1=O 95975880 BUOQEVKTTZWAAX-LLVKDONJSA-N 278.318 2.438 30 40 CEEB O=C1Nc2ccccc2/C1=N/N=C/c1ccc2c(c1)OCO2 32058 YDYIZIUMNWJJIX-CAOOACKPSA-N 293.282 2.191 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC#N)C2 2286930 SDQDSZGBWUYDAM-WOSRLPQWSA-N 279.404 2.344 30 40 CEEB Cc1ccsc1C(=O)[C@H](C#N)C(=O)Nc1ccccn1 103717650 QXEUPAHHLCOSOC-JTQLQIEISA-N 285.328 2.413 30 40 CEEB C/N=C(/NCc1ccc(C)c(OC)c1)NCc1ccccn1 95350512 MJJCRCHKFRNNQQ-UHFFFAOYSA-N 298.390 2.264 30 40 CEEB N#Cc1ccccc1S(=O)(=O)Nc1ccccc1F 12785386 JJXSUOJKAWRLTD-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB CCCCc1nnc(/N=C(\O)C2=COCCO2)s1 12858174 MBSDBHHGYGGLPD-UHFFFAOYSA-N 269.326 2.357 30 40 CEEB CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)N(C)CC#N 96430796 ZSGOTJOEQZQQDE-AVGNSLFASA-N 252.358 2.342 30 40 CEEB N#CCCN(CC1CC1)S(=O)(=O)c1ccc(F)cc1 69389694 JJDMPSKOZQJFMH-UHFFFAOYSA-N 282.340 2.140 30 40 CEEB Cc1cnn(C[C@H](C)NCc2cn3ccccc3c2C#N)c1 69778925 HTENZABCIZTYAD-AWEZNQCLSA-N 293.374 2.494 30 40 CEEB Cc1c(/C=C2\C(=O)NC(=O)c3ccccc32)cc(C#N)n1C 96925149 TYALKISFOJEOOV-NVNXTCNLSA-N 291.310 2.016 30 40 CEEB CC(C)(C)OC(=O)N1CCN(c2ccnc(C#N)c2)CC1 64864678 FNSJRKZIQSWOQG-UHFFFAOYSA-N 288.351 2.010 30 40 CEEB C=CCO[C@@H](C)COS(=O)(=O)c1ccc(C)cc1 44018803 RQBAKJBQFRDTGX-LBPRGKRZSA-N 270.350 2.291 30 40 CEEB CN(C)/C=C/C(=O)c1cnc(-c2ccncc2)s1 43798994 LWXJJGZRDIABBS-VMPITWQZSA-N 259.334 2.463 30 40 CEEB C#CCOc1c(C)cc(Br)cc1C(=O)O 225279036 XLLUDHULCSYVDR-UHFFFAOYSA-N 269.094 2.468 30 40 CEEB C=CC[C@@H](CC)NC(=O)NCc1cccnc1N(C)C 252487678 HZMOAWRIYGOKSS-CYBMUJFWSA-N 276.384 2.302 30 40 CEEB N#Cc1cnccc1/C=C/c1cnc(N2CCOCC2)s1 285307075 YTMVQEXCEUWLFN-OWOJBTEDSA-N 298.371 2.417 30 40 CEEB C[C@H]1C[C@H](C)CN(CCCN/C(N)=N/Cc2ccco2)C1 69387225 DRSFJSZSGITUEY-KBPBESRZSA-N 292.427 2.052 30 40 CEEB COC(=O)CC/C(C)=N\Nc1ccccc1[N+](=O)[O-] 16136667 GHLXVKZNYBLDOR-LCYFTJDESA-N 265.269 2.336 30 40 CEEB C/C(CC(=O)Nc1cccc(Cl)c1C)=N/NC(N)=S 17211520 ZUHSVOQZBQPJQF-APSNUPSMSA-N 298.799 2.186 30 40 CEEB CC(C)N/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F 15481672 KOXXEXVXGQHCID-UHFFFAOYSA-N 294.298 2.334 30 40 CEEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)NC(C)(C)C 7858409 NHRGEPOHWIOVCE-JTQLQIEISA-N 276.336 2.249 30 40 CEEB C=CCCC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1 43978006 FGUOSSLUTSJMDI-UHFFFAOYSA-N 295.427 2.289 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1F)n1ncnc1N2 132899 IMKWTPUGQJZMJD-AWEZNQCLSA-N 284.294 2.439 30 40 CEEB COC(=O)c1c(C#N)[nH]c(-c2ccsc2)c1C(=O)OC 1649507 DDYKQIJXUMZZBT-UHFFFAOYSA-N 290.300 2.188 30 40 CEEB COc1cc(/C=C/C(=O)O[C@@H](C)C#N)ccc1OCC#N 4318967 NHNQKIUDQBOULU-MALLOTDXSA-N 286.287 2.066 30 40 CEEB C[C@@H]1S/C(=N/N=C\c2ccccc2Cl)NC1=O 9189479 GKVYAQPAMPEKFK-FYZKPRDOSA-N 267.741 2.281 30 40 CEEB CN1CCN(/N=C/c2cccc(Br)c2)CC1 3225472 JAILEGTXGLEIIL-GXDHUFHOSA-N 282.185 2.030 30 40 CEEB Cc1c([C@H](C)NC(=O)NCc2ccc(C#N)cc2)cnn1C 48252577 OWFBISOSOFOOOD-NSHDSACASA-N 297.362 2.161 30 40 CEEB C(=N\N1CCN(c2ccccc2)CC1)\c1ccco1 28350273 TVMRGVDIGOSMCP-SSZFMOIBSA-N 255.321 2.436 30 40 CEEB Cc1n[nH]c(=S)n(/N=C/c2c(F)cccc2Cl)c1=O 6685074 NRWXFRXHJBXMFU-LHHJGKSTSA-N 298.730 2.284 30 40 CEEB CC(=O)SCC(=O)[C@H](C#N)c1nc2ccccc2o1 9452470 WDYHZUGNZVKLPM-VIFPVBQESA-N 274.301 2.284 30 40 CEEB C[C@@H](OC1CCCCCC1)C(=O)NC1(C#N)CCOCC1 96472825 HOMZUUBKDWZHDF-CYBMUJFWSA-N 294.395 2.303 30 40 CEEB COC(=O)[C@@H](C)N(Cc1ccc(C#N)cc1)C1CC1 69563277 UAWPVPRBSDYPKC-LLVKDONJSA-N 258.321 2.084 30 40 CEEB CN(CC1CCN(CC#N)CC1)C(=O)OC(C)(C)C 69537651 RLVAERATFBYFHC-UHFFFAOYSA-N 267.373 2.089 30 40 CEEB C=C(Cl)CN(C)CC(=O)Nc1cc(C)ccn1 69627301 IIGWJPJIKFDTCI-UHFFFAOYSA-N 253.733 2.013 30 40 CEEB Cc1nnc([C@@H](C)OC(=O)C2(C#N)CCCCC2)o1 72280874 PDQTZHFJJSMMIT-SECBINFHSA-N 263.297 2.456 30 40 CEEB C[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C(=O)NO 226289746 XILCXFVXQNRZQC-VIFPVBQESA-N 279.296 2.093 30 40 CEEB C=CC[C@@H](CC)NC(=O)NCCc1c(C)nn(C)c1C 252500650 SZTOWVONNQNITC-CYBMUJFWSA-N 278.400 2.233 30 40 CEEB C=CCNC(=O)NCc1ccc(N2CCCCCC2)nc1 47605767 RQNOJYXNTOOLEI-UHFFFAOYSA-N 288.395 2.447 30 40 CEEB C=CCN(C)C(=O)NCc1cc(Cl)c2c(c1)OCCO2 153726441 PUTYUXZNQQCODD-UHFFFAOYSA-N 296.754 2.439 30 40 CEEB CCc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 19118460 IFFWYGUKOXLYBB-UHFFFAOYSA-N 265.272 2.357 30 40 CEEB CCCCCC/C(C)=N/N=C1\NC(=O)[C@H](CC(=O)O)S1 4380941 TVXRWNAUYRRHFW-CNOAHFENSA-N 299.396 2.395 30 40 CEEB O=C(O)[C@H]1CCCC[C@H]1C(=O)ON=C1CCCC1 6317395 COAKNKHPYAKCRX-WDEREUQCSA-N 253.298 2.351 30 40 CEEB N#Cc1nc(NC(=O)c2cc3c(s2)CCCC3)[nH]c1C#N 42364934 SFRGQTQSEFGTPY-UHFFFAOYSA-N 297.343 2.346 30 40 CEEB C=C(C)CN(CC)C(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 42399185 MZHIDNHBMJJGHZ-CQSZACIVSA-N 278.396 2.060 30 40 CEEB C[C@@H](N(C)C[C@@H](O)COc1ccc(C#N)cc1)C1(C)CC1 107151707 VBWRFZLTXRBUJN-UKRRQHHQSA-N 288.391 2.418 30 40 CEEB C[C@H]1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 58432096 IVNIOINWBNIVQE-ZDUSSCGKSA-N 286.379 2.038 30 40 CEEB CC1(C)CC(=O)C(=NNc2cccc([N+](=O)[O-])c2)C(=O)C1 4293314 KDEWEXUNHKVLBP-UHFFFAOYSA-N 289.291 2.321 30 40 CEEB C=C(C)/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 31623713 TUBWWZMXYOKKNG-WDZFZDKYSA-N 250.214 2.477 30 40 CEEB N#CCNC(=O)[C@@H](OC1CCCC1)c1ccccc1 69586178 UAAUMTJSHUVOAK-AWEZNQCLSA-N 258.321 2.327 30 40 CEEB NC(=O)COc1ccc(/C=N\C2CCCCC2)cc1 408965663 WYWRAEIIDQSOOM-YVLHZVERSA-N 260.337 2.302 30 40 CEEB N#Cc1cccnc1N1CC[C@H](CNc2ccccn2)C1 97200864 SWUCJDYSYZCCHY-CYBMUJFWSA-N 279.347 2.287 30 40 CEEB CCNC(=NCc1cnc(CC(C)C)s1)NCC 97229331 OVVSFDABZOUALF-UHFFFAOYSA-N 268.430 2.417 30 40 CEEB Cc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1Cl 98016476 DRWQIOUUYLMDMN-NSHDSACASA-N 264.712 2.013 30 40 CEEB CC[C@@H]1S/C(=N\c2ccc(OC)cc2)NC1=O 6870810 BOOFQDRTYQCRJK-JTQLQIEISA-N 250.323 2.324 30 40 CEEB C=CCN(C)C(=O)NCCc1cc(F)c(F)c(F)c1 155799213 MPYFSXCDQPRKOA-UHFFFAOYSA-N 272.270 2.474 30 40 CEEB N#CC1(C#N)C(C(=O)c2ccc(Cl)cc2)C1(C#N)C#N 4548719 SDQJWYRLWPPXLH-UHFFFAOYSA-N 280.674 2.220 30 40 CEEB C[C@@H]1SC(N/N=C2/CCCc3ccccc32)=NC1=O 32664063 PBEDOXDQQWBUFD-DRITVVFMSA-N 273.361 2.335 30 40 CEEB CCOC(=O)[C@H]1CCCN1[C@@H]1CCC[C@@H](C#N)C1 249047917 WQEHQCHTSGJYGF-JHJVBQTASA-N 250.342 2.096 30 40 CEEB CC(C)NC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1cccs1 101372518 DOSRVIDZYZKBCS-JQWIXIFHSA-N 278.377 2.160 30 40 CEEB C=C(C)C(=O)N1c2ccc(OC)cc2C[C@H]1C(=O)OCC 1608466 XQYWHBBNUHKIJY-AWEZNQCLSA-N 289.331 2.092 30 40 CEEB C#CCNC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C 79112104 UFZQCSMMCUVROU-WBVHZDCISA-N 299.418 2.172 30 40 CEEB Cc1nc(CCNC(=O)c2ccc(C#N)cc2)cs1 22527116 WRBURKMWZGHSGK-UHFFFAOYSA-N 271.345 2.296 30 40 CEEB Cc1ccccc1CC(=O)[C@H](C#N)C(=O)Nc1ccccn1 104055811 MBZLSHQVSJSRGT-AWEZNQCLSA-N 293.326 2.280 30 40 CEEB CC(=O)Nc1ccc(NC=C(C(C)=O)C(C)=O)cc1 6317820 SFJATMKNCDWPAY-UHFFFAOYSA-N 260.293 2.119 30 40 CEEB Fc1cnc(NN=C2CCCCC2)nc1N1CCOCC1 6862776 OCXSGXIJCRXXMV-UHFFFAOYSA-N 293.346 2.184 30 40 CEEB Cc1ccc([C@H]2CC(=O)C=C(Nc3nonc3N)C2)cc1 100903270 MCXOOZYAPRGLQK-LLVKDONJSA-N 284.319 2.403 30 40 CEEB COc1ccccc1CNCC(=O)Nc1ccc(C#N)cc1 58445848 RZQSDDAEAQJBRY-UHFFFAOYSA-N 295.342 2.295 30 40 CEEB Cc1cc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)sc1C 45580679 HDVLTHVQSIAHRF-UHFFFAOYSA-N 271.305 2.084 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 18254319 HDTIMHHDYBVFIQ-STQMWFEESA-N 254.289 2.238 30 40 CEEB C[C@@H](NCCOc1cccc(C#N)c1)[C@H]1CCCO1 97111537 MPDGKIXQPHIBTH-IUODEOHRSA-N 260.337 2.094 30 40 CEEB Cc1nnc(-c2cccc(C#N)c2)n1Cc1ccon1 89736169 GONJPRISBWACMU-UHFFFAOYSA-N 265.276 2.162 30 40 CEEB CC(C)Sc1ccccc1/C(O)=N/S(C)(=O)=O 78556441 SROCZGDZFXNGBQ-UHFFFAOYSA-N 273.379 2.451 30 40 CEEB CSC[C@@H](CCO)Nc1cccc(F)c1C#N 77236907 UXVMQVPHPMKILA-SECBINFHSA-N 254.330 2.223 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1ccccc1OCC#N 45926747 DNSWQMPZSLXNCN-RIYZIHGNSA-N 273.321 2.034 30 40 CEEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 225858513 JKTVORUPBFPQNY-GFCCVEGCSA-N 288.395 2.153 30 40 CEEB CC1(C)OB(c2csc(-n3cccc3)n2)OC1(C)C 198088325 YJTMABDYHVEMLT-UHFFFAOYSA-N 276.170 2.233 30 40 CEEB N#CCC1(COC(=O)c2ccccc2[N+](=O)[O-])CC1 96442784 CMGDZHIZOHPSKR-UHFFFAOYSA-N 260.249 2.445 30 40 CEEB CN(Cc1cc(F)c(F)c(F)c1)c1nccnc1C#N 96494581 JMOGRKJFVLPWQR-UHFFFAOYSA-N 278.237 2.402 30 40 CEEB C=CCNC(=O)NCC1(c2ccccc2)CCOCC1 38592130 TXPAUBMEHKGGNF-UHFFFAOYSA-N 274.364 2.220 30 40 CEEB C=CCCNC(=S)NC(=O)/C=C/c1ccccc1 16138277 UGRBLBRBXJKHNQ-MDZDMXLPSA-N 260.362 2.267 30 40 CEEB C=C(C)C(=O)N1CC[C@H]2C[C@@]21C(=O)Nc1cccc(F)c1 2056224096 RAPGFJKCOSSFHN-ZBEGNZNMSA-N 288.322 2.331 30 40 CEEB C[C@@H]1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@H]2O1 1565548481 DTEOYAPJTQMKRC-FRRDWIJNSA-N 262.353 2.096 30 40 CEEB Cc1sc(NC(=O)CCC(=O)O)c(C#N)c1C 281295 YSVMBAUTLAEPIK-UHFFFAOYSA-N 252.295 2.040 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCC[C@@H](NC(=O)C3CC3)C2)n1 2086875352 AWJUHVPANLBXHZ-CQSZACIVSA-N 298.390 2.065 30 40 CEEB CCn1nnc2cc(C(=O)[C@H](C#N)c3ccccn3)ccc21 41493869 JWHNYRZQYOMHRJ-GFCCVEGCSA-N 291.314 2.336 30 40 CEEB CCCC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2C)[C@@]31C#N 6051294 IPNIKLODWZFANW-QRZGQJJPSA-N 286.335 2.367 30 40 CEEB CN(Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccncc1 58032748 IBJIRSZCRQDBDS-DLBZAZTESA-N 281.359 2.387 30 40 CEEB N#Cc1c(NC[C@@H]2CCCO2)nc2c(c1C#N)CCCC2 66088018 PITPVYKFFZGKNY-NSHDSACASA-N 282.347 2.295 30 40 CEEB N#CCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 96009685 JGVDFXSDFZJSPP-VMPITWQZSA-N 259.265 2.028 30 40 CEEB N#Cc1cccnc1N[C@H]1CCO[C@]2(CCSC2)C1 95426394 KHQWNNHJJPLRNL-GXTWGEPZSA-N 275.377 2.420 30 40 CEEB N#C[C@@H]1CCC[C@H](N[C@H]2c3ccccc3C[C@H]2O)C1 185883078 FOWXPBCKEJPSNW-JMGFVUJMSA-N 256.349 2.317 30 40 CEEB Cc1ccc(C#N)cc1S(=O)(=O)/N=C(\O)c1ccco1 79355780 WFPQLOPECTWYDL-UHFFFAOYSA-N 290.300 2.153 30 40 CEEB Cc1cc(C#N)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 223717090 SMPLQYDGZNBUEA-UHFFFAOYSA-N 284.271 2.362 30 40 CEEB CN/C(=N/[C@@H]1COc2ccccc21)NCc1ccco1 195564031 IDWORTGWOWRZLZ-CYBMUJFWSA-N 271.320 2.078 30 40 CEEB N#C[C@H]1CNC[C@H]1c1ccc(Br)cc1 260428530 YLMNQDCQDBVXNW-ONGXEEELSA-N 251.127 2.276 30 40 CEEB CCCC[C@@H]1NC(=O)N(Cc2ccccc2C#N)C1=O 49125908 ZOTRLHPRHYLUMU-ZDUSSCGKSA-N 271.320 2.169 30 40 CEEB C=CCCOC(=O)[C@H](C)NC(=O)C1CCCCC1 84098933 PTERYHZIFOEPDX-NSHDSACASA-N 253.342 2.191 30 40 CEEB Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@H]1O[C@@]1(C)C2 1534690825 JMTRGEQIPURVBY-KAOXEZKKSA-N 262.305 2.422 30 40 CEEB C=C(C)COc1ccccc1CN1CC[C@H](CO)C1 13570144 DHVROPYUBUXQFV-AWEZNQCLSA-N 261.365 2.456 30 40 CEEB C[C@H]1C[C@H]2CN(C(=O)C3(C#N)CCCC3)CC[C@@H]2O1 1565552059 ODNBRIAMAGOCTE-AVGNSLFASA-N 262.353 2.096 30 40 CEEB CCOC(=O)c1cc(C#N)c(C)nc1C(F)(F)F 152413 CEHOHKHJMDKBNM-UHFFFAOYSA-N 258.199 2.457 30 40 CEEB C[C@@H]1NOC(=O)[C@H]1/N=N\c1ccccc1Br 104288003 IWOPRWHVJRLWBC-YRKODCDWSA-N 284.113 2.351 30 40 CEEB Cn1cc([C@@H]2CCCN2C[C@H](C#N)CCC#N)cn1 71876868 YXPIMYRKGUDXMG-JSGCOSHPSA-N 257.341 2.001 30 40 CEEB C=C1C[C@H](NC(=O)OC(C)(C)C)[C@H](C(=O)OC)C1 101781042 XMBXQXTXVMETJK-ZJUUUORDSA-N 255.314 2.019 30 40 CEEB N#Cc1ccsc1NC(=O)CSc1nncs1 3413010 BVDIVRHFGIGDCM-UHFFFAOYSA-N 282.375 2.202 30 40 CEEB O=S(=O)(Cc1ccccc1)N/N=C/C=C/c1ccco1 63426061 CUBPSVAMQXHSJK-JBZDNPHWSA-N 290.344 2.398 30 40 CEEB N#Cc1ccccc1NCc1ccc(N2CCOCC2)nc1 15525364 YQJPSKPMCIGCBW-UHFFFAOYSA-N 294.358 2.402 30 40 CEEB C#CCN(C)[C@H](CO)c1cccc(Br)c1 95980929 GVBTXJKVQRANTL-GFCCVEGCSA-N 268.154 2.048 30 40 CEEB O=C1Nc2ccccc2/C1=C\C(=O)c1cccnc1 32012483 DPVXFHPWUBDVMN-XYOKQWHBSA-N 250.257 2.300 30 40 CEEB CC#CCSc1nnc(SCC#CC)n1C 266218785 DINYASIXKKXDPE-UHFFFAOYSA-N 251.380 2.046 30 40 CEEB N#Cc1cnccc1/C=C/c1ccc2c(c1)NC(=O)CO2 390834676 NGBVYYVGAVPRRV-HNQUOIGGSA-N 277.283 2.455 30 40 CEEB CC(C)=NN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 575419993 CJLIWVMFQQSJDS-AWEZNQCLSA-N 280.393 2.072 30 40 CEEB CCOc1cccc(NC(=O)N(C)[C@@H](C)CC#N)n1 97143241 DQYZIDQIWFXHGN-JTQLQIEISA-N 262.313 2.246 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1cc(C)nc2ncnn12 664575692 JICYTJVVKCSLKC-TXEJJXNPSA-N 255.325 2.120 30 40 CEEB CNC(=O)CSc1ccc(C#N)c(C(F)(F)F)c1 95997480 RASOFIWJWHQWCZ-UHFFFAOYSA-N 274.267 2.415 30 40 CEEB N#C[C@@H](c1c(F)cccc1Cl)N1CCOCC1 19934600 RUIGXZVYPIEHFW-NSHDSACASA-N 254.692 2.376 30 40 CEEB CCO/C=C1/C(=O)c2cc([N+](=O)[O-])ccc2O[C@H]1OCC 5472180 RZPHMXZZJAFHMR-KOTGUFOOSA-N 293.275 2.453 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)c1ccc[nH]1 9861959 GZSKXWFAAUWLDN-UHFFFAOYSA-N 256.261 2.157 30 40 CEEB C=CCn1c(=N)n(CC(=O)OCCCC)c2ccccc21 20149833 KOIYXVABKNAWGL-UHFFFAOYSA-N 287.363 2.452 30 40 CEEB COCCn1c(SCCC#N)nc2ccccc2c1=O 7718657 HYSGOVHBOSCOCX-UHFFFAOYSA-N 289.360 2.049 30 40 CEEB CC1(C)CC(=O)C=C(Nc2ccccc2C(N)=O)C1 113674022 ZNNAJBIRZCDUAP-UHFFFAOYSA-N 258.321 2.470 30 40 CEEB O=C1CCCC/C1=N\Nc1ccc2c(c1)OCCO2 100924286 AWVCSRYFQHVQFD-LFIBNONCSA-N 260.293 2.369 30 40 CEEB C=CCN(CC(=O)NC(C)C)Cc1cccs1 58023387 NJTOXQZEHCUTSF-UHFFFAOYSA-N 252.383 2.261 30 40 CEEB CN(C(=O)CNC(C)(C)c1ccccc1)C(C)(C)C#N 58289554 UIPNUPMOZQIXLZ-UHFFFAOYSA-N 273.380 2.272 30 40 CEEB CCc1nc(CC(=O)NCC#Cc2ccccc2)cs1 49315339 ZWQZUBLJZVCXBZ-UHFFFAOYSA-N 284.384 2.416 30 40 CEEB S=C(NC[C@H]1CCCO1)N/N=C/C1CCCCC1 6685536 BZWIEHSOKANACN-KMHUVPDISA-N 269.414 2.196 30 40 CEEB CCSCCN1CCCN(c2ncccc2C#N)CC1 71921412 JRZQHNUNXHZQIB-UHFFFAOYSA-N 290.436 2.218 30 40 CEEB Cc1nc2c(cnn2C(C)C)cc1C(=O)N[C@@H](C)CC#N 69738739 SIZOSVWWOBRKDR-JTQLQIEISA-N 285.351 2.353 30 40 CEEB CC[C@H](C)[C@@H](NCC#Cc1cccc(Cl)c1)C(N)=O 95452697 GQNSKECLPXTRRE-SMDDNHRTSA-N 278.783 2.181 30 40 CEEB CC(C)n1cc(NC(=O)C#Cc2ccc3c(c2)OCO3)cn1 89894031 AXAUGVHWFIFGBM-UHFFFAOYSA-N 297.314 2.183 30 40 CEEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1cn(C)cn1 89958950 PTYCYFLPFWAKFQ-UHFFFAOYSA-N 282.347 2.344 30 40 CEEB CCCCNC(=O)[C@@H](C#N)c1nnc(-c2ccccc2)n1C 89954737 IYGPGQXJPMDLDT-ZDUSSCGKSA-N 297.362 2.006 30 40 CEEB Cc1cc(C(=O)O)n2c(nc3ccccc32)c1C#N 36627030 DFSDPHYBUYNCSU-UHFFFAOYSA-N 251.245 2.366 30 40 CEEB CN(/C(N)=N/CCOCc1ccc(Cl)cc1)C1CC1 181484367 VEZBFJMHDLVPLM-UHFFFAOYSA-N 281.787 2.266 30 40 CEEB C/N=C(/NC)NCc1ccc(C)cc1OCc1ccco1 195537538 YTXGLJJYHHOHBH-UHFFFAOYSA-N 287.363 2.462 30 40 CEEB COc1cc(N2CCN([C@@H](C)CC#N)CC2)ccc1F 282854537 SMNORZZTRBDRBW-LBPRGKRZSA-N 277.343 2.258 30 40 CEEB O=C(/C=C\c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O 13516818 CRBYNQCDRNZCNX-RQOWECAXSA-N 288.255 2.111 30 40 CEEB in-vitro Cc1occc1-c1nn(Cc2ccccc2C#N)c(=O)o1 13565813 WVWSGZONMJCSSA-UHFFFAOYSA-N 281.271 2.325 30 40 CEEB C=CCN[C@@H](CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O 5258422 PWNGXHYPINZURQ-ZDUSSCGKSA-N 290.363 2.169 30 40 CEEB O=[N+]([O-])/C(Br)=N/Nc1ccc(F)cc1 101411604 GRSGQQAYHDCKRR-YRNVUSSQSA-N 262.038 2.180 30 40 CEEB CCOC(=O)c1ccc[n+](CC(=O)c2ccc(F)cc2)c1 1595157 MNMFDQQHGHVNFZ-UHFFFAOYSA-N 288.298 2.173 30 40 CEEB CC1=C(C)C(=O)C(N2CCN(c3ccccc3)CC2)=CC1=O 3166085 CSQPMHASWKXVII-UHFFFAOYSA-N 296.370 2.181 30 40 CEEB C=CCO[C@@H](C)C(=O)N(CC)Cc1ccc2c(c1)OCO2 58312599 AJQGSSYOTBMPPN-LBPRGKRZSA-N 291.347 2.355 30 40 CEEB COc1ccc(-c2nn(CCC#N)cc2C=O)cc1OC 3394772 CBKFWAUOPVYEOO-UHFFFAOYSA-N 285.303 2.293 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@@H]2C[C@H]2C)c1 48518112 MWEBGNUOPIFDCA-MWLCHTKSSA-N 253.323 2.296 30 40 CEEB C[S@](=O)c1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1 48540384 NJWNUBGJIIXIBA-RNODOKPDSA-N 284.340 2.309 30 40 CEEB CC(C)C[C@](C)(NCc1cc(C#N)ccc1F)C(N)=O 96419582 FKMLLXBWNBQUCC-HNNXBMFYSA-N 277.343 2.077 30 40 CEEB C=CCN(C)[C@H](C)c1ccc(S(C)(=O)=O)cc1 69455886 RPFUZJAUZCXXMZ-LLVKDONJSA-N 253.367 2.269 30 40 CEEB CN(C)/C=N/c1nc2nccc(-c3ccc(F)cc3)n2n1 18145474 VLZPBIHYCDBOGL-RQZCQDPDSA-N 284.298 2.152 30 40 CEEB CCNC(=S)N/N=C/c1ccc(N2CCCC2)cc1 409373443 STKIURWOBXTDEI-LFIBNONCSA-N 276.409 2.105 30 40 CEEB O=c1c2ccccc2nc(O)n1N=Cc1cccs1 409353953 VGAXULKUVOQGMU-UHFFFAOYSA-N 271.301 2.046 30 40 CEEB N/C(=N/CC[C@@H]1CCCO1)Nc1ccc2c(c1)CCC2 225546038 ATSPGVCWFIBOAZ-HNNXBMFYSA-N 273.380 2.471 30 40 CEEB COc1ccc(CN2CCC[C@@H]2Cn2ccnc2)cc1C#N 195573496 DVDGUGOBJSZXPG-MRXNPFEDSA-N 296.374 2.428 30 40 CEEB COc1cc([C@H](C)OC[C@H]2CO2)cc(OC)c1OC 95095979 MHPVCKPNVUGVKW-ONGXEEELSA-N 268.309 2.189 30 40 CEEB Cc1ccc(CN(C)S(=O)(=O)c2cccc(C#N)c2)o1 5120313 JXTRZLOQODOHCE-UHFFFAOYSA-N 290.344 2.280 30 40 CEEB COC(=O)C1=C(N)c2ccccc2[C@]1(C#N)c1ccccc1 20405643 KFLDWHRPRZSDAU-SFHVURJKSA-N 290.322 2.353 30 40 CEEB Cc1c(C(=O)Nc2sc3c(c2C#N)CCC3)cnn1C 2780633 WZCHBQQHJXRFBP-UHFFFAOYSA-N 286.360 2.403 30 40 CEEB CCOC(=O)C(=O)[C@H](C#N)c1ccc(OCC(C)C)cc1 3066422 WELBZZNSXUHGTQ-CQSZACIVSA-N 289.331 2.461 30 40 CEEB C[C@@H](O)CC#CCN1CCC[C@H](c2cccnc2)C1 4187406 DBPAGPQKWSYXFH-ZBFHGGJFSA-N 258.365 2.035 30 40 CEEB C/C(=N\Nc1cn[nH]c(=O)c1Cl)c1ccccc1 4715277 XLUJHHBOXJTHHT-OVCLIPMQSA-N 262.700 2.259 30 40 CEEB N#Cc1cnc(Cl)c(I)c1 52508032 WNFBAKJMIWPAIV-UHFFFAOYSA-N 264.453 2.211 30 40 CEEB C/N=C(/NC)NCc1ccc(CN2CCC[C@H](C)C2)cc1 57887928 METLRWNPROJEPJ-AWEZNQCLSA-N 288.439 2.213 30 40 CEEB CN1CCCc2cc(CNC(=O)C(C)(C)C#N)ccc21 58770257 OKQSVICSZIQSNX-UHFFFAOYSA-N 271.364 2.235 30 40 CEEB CCCC[C@H]1CC(=O)CC(C#N)(C#N)C1(C#N)C#N 4537860 JSSOPMXMOKTDAU-NSHDSACASA-N 254.293 2.223 30 40 CEEB N#CCCN1CCN(c2ccnc(-c3ccccc3)n2)CC1 71893003 QUTWBQMSVXNBHX-UHFFFAOYSA-N 293.374 2.179 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)c1ccc(=O)[nH]c1 75092978 VNHNYVCUSDJJEI-UHFFFAOYSA-N 296.330 2.321 30 40 CEEB CCCCCCCNC(=O)C(=O)NCCC(C)C 408707929 SXOCGVMADBAQAN-UHFFFAOYSA-N 256.390 2.235 30 40 CEEB CONC(=O)c1cccc(COc2cccc(C#N)c2)c1 79361439 AXWTVSMUZCGIFQ-UHFFFAOYSA-N 282.299 2.428 30 40 CEEB C=C(C)COC(=O)c1ccc(-n2cncn2)c(F)c1 96441838 DHKTYXDBSADJON-UHFFFAOYSA-N 261.256 2.139 30 40 CEEB N#Cc1ncn(CCCSCc2ccccc2)n1 95446210 TUNJRKGCUSBDJU-UHFFFAOYSA-N 258.350 2.473 30 40 CEEB CCN(CC)CC[C@H](OS(=O)(=O)CC)C(F)(F)F 3127615 KTGOZEWSVFERIG-VIFPVBQESA-N 291.335 2.016 30 40 CEEB C=CCc1cc(C=O)cc(OC)c1OCC(=O)OCC 5598194 RQNUPVFDIIYEEY-UHFFFAOYSA-N 278.304 2.178 30 40 CEEB C=CCNCc1cc2c(C)nn(-c3ccccc3)c2[nH]c1=O 12186409 MKRZJGSIRXMJHA-UHFFFAOYSA-N 294.358 2.298 30 40 CEEB N#C[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 16697658 AQILKNVEMUTNJA-QMMMGPOBSA-N 259.183 2.352 30 40 CEEB C[C@@H](NC(=O)c1ccco1)C(=O)OCc1cccc(C#N)c1 32910791 DNLXGWAJTCXZDC-LLVKDONJSA-N 298.298 2.013 30 40 CEEB C/N=c1/scc(C)n1/N=C/c1ccc(C#N)cc1 103460849 SQJVMCLJTUSWBE-DHZDYVSMSA-N 256.334 2.142 30 40 CEEB C[C@@H]1CN(c2snc(Cl)c2C#N)C[C@@H](C)O1 47405191 PAUGXSSEXBKTEI-RNFRBKRXSA-N 257.746 2.282 30 40 CEEB N#Cc1c2ccc([N+](=O)[O-])cc2[n+]([O-])n1-c1ccccc1 4558131 PSAFFGQSEHTYPY-UHFFFAOYSA-N 280.243 2.044 30 40 CEEB C/N=C1/S/C(=C\c2ccccc2[N+](=O)[O-])C(=O)N1C 59104507 XVDDOJINTYKBMJ-WMWUNQATSA-N 277.305 2.127 30 40 CEEB CC[C@@H](C)/N=C(/N)NCc1ccccc1N1CCCC1 58213954 MQXZGOPWLYUMHG-CYBMUJFWSA-N 274.412 2.490 30 40 CEEB N#C[C@H](c1cc(Br)ccc1F)N1CCOCC1 37357255 BKMALISDELYFPD-GFCCVEGCSA-N 299.143 2.485 30 40 CEEB CC(C)Sc1nc(N)c(C#N)c(C(F)(F)F)n1 225894260 ZOHLFIOAZRGNQE-UHFFFAOYSA-N 262.260 2.450 30 40 CEEB C=C(Br)CN[C@@H](C)c1nnc2ccccn12 97111410 BKOVNXSPYIHOFO-VIFPVBQESA-N 281.157 2.289 30 40 CEEB N#CCCn1cc(C(N)=O)c(-c2ccc(Cl)cc2)n1 4516919 XXOGJPUKJAZLFI-UHFFFAOYSA-N 274.711 2.216 30 40 CEEB CCOC(=O)CSc1nc(C)cc(C)c1C#N 50370 MJGLQPZIIGAXJZ-UHFFFAOYSA-N 250.323 2.225 30 40 CEEB C=C[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@H]1C(=O)Oc1ccccc1 8700277 QXLXWUIPTLQVRE-OSFYFWSMSA-N 290.315 2.271 30 40 CEEB CC#C[C@H](C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 4114474 ADTMAZCZGADXST-QMMMGPOBSA-N 278.220 2.072 30 40 CEEB N#CC1(NC(=O)CSC(=S)N2CCCC2)CCCC1 5289171 VRNVTOKETWDNIM-UHFFFAOYSA-N 297.449 2.053 30 40 CEEB CCCn1nnnc1CSc1ccccc1C#N 76023191 PQYAKXSALDUOCW-UHFFFAOYSA-N 259.338 2.247 30 40 CEEB N#Cc1cncc(N2CC[C@]3(CCc4ccccc4O3)C2)n1 514595325 JBJOCHVAMJQUFE-QGZVFWFLSA-N 292.342 2.322 30 40 CEEB C=CCc1cc(CNC[C@@H](C)O)cc(OC)c1OCC 35287277 PFSHMVKISORROQ-GFCCVEGCSA-N 279.380 2.293 30 40 CEEB N#Cc1ncn(-c2ccc(Br)cc2)c1C#N 95915800 AOVVCRBTFGVVTK-UHFFFAOYSA-N 273.093 2.378 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)NC(=S)N2 2601624 WTDFWJVWDIAQKI-CYBMUJFWSA-N 276.336 2.352 30 40 CEEB Cc1cc(C)c(C#N)c(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)n1 1889071899 PJANVBFWTZCOAB-GASCZTMLSA-N 296.418 2.491 30 40 CEEB N#CCC(=O)Nc1cccc(I)c1 20046181 ALOUJTMBQPLONP-UHFFFAOYSA-N 286.072 2.143 30 40 CEEB Cc1[nH]nc(O)c1[C@@H](c1ccccc1)C(C#N)C#N 41283 PREWUOUZXDHVOV-ZDUSSCGKSA-N 252.277 2.219 30 40 CEEB C=CCNC(=O)[C@H](C#N)C(=O)c1ccc(CCC)cc1 103332631 RAPWNPQNKGGLQX-CQSZACIVSA-N 270.332 2.264 30 40 CEEB Cc1[nH]c2ccccc2c1CCN=C(N(C)C)N(C)C 97001374 QHSJDDADFMGIOP-UHFFFAOYSA-N 272.396 2.498 30 40 CEEB CSC(=N\N=C/c1cccs1)/N=C/N(C)C 104245040 QEZFOERBFFMZGZ-LDIQMTGRSA-N 254.384 2.391 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]21 105298280 HPCDIHLTINGUQN-RPAZTXNGSA-N 288.372 2.074 30 40 CEEB CC(C)C(=O)N1CCC(Nc2ncccc2C#N)CC1 45733186 RDAJNJVVDFYSEA-UHFFFAOYSA-N 272.352 2.012 30 40 CEEB C=CCOc1ccc(CN[C@H](C(=O)O)C(C)C)cc1OC 62717931 YSGLRLUPGUUQOG-HNNXBMFYSA-N 293.363 2.459 30 40 CEEB CC(C)CN1CC[C@@H](CNc2ncccc2C#N)C1 65538631 FDAHDKDKQDUTOQ-ZDUSSCGKSA-N 258.369 2.343 30 40 CEEB C#CCNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 14189134 HXXJRFAFGRVPTG-UHFFFAOYSA-N 274.320 2.397 30 40 CEEB N#CCNC(=O)COc1ccccc1OCc1ccccc1 69879015 YOJIYLGOVGJFJA-UHFFFAOYSA-N 296.326 2.284 30 40 CEEB CCOC[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O 218246900 UWTNYAZMCDDIGG-ILXRZTDVSA-N 293.388 2.052 30 40 CEEB N#Cc1nccnc1NCc1ccccc1Cn1cccn1 32603573 DLBCBHXTTREVMX-UHFFFAOYSA-N 290.330 2.205 30 40 CEEB COc1cc2c(c(O)c1O)[C@@]1(C)OC(C)=CC(=O)[C@@]1(C)C2 1772591647 JPRNSLIVMOVBRU-HZPDHXFCSA-N 290.315 2.387 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2)nc1 17302208 PEMWBWQJUYQAPQ-VGOFMYFVSA-N 258.237 2.141 30 40 CEEB COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)ccc1O 3071789 GWBCIDJFKIVNAA-RQZCQDPDSA-N 295.298 2.176 30 40 CEEB C=CCNC(=S)Nc1cc([N+](=O)[O-])ccc1OC 2777533 BUNDXMBYIDZKSX-UHFFFAOYSA-N 267.310 2.076 30 40 CEEB C=CCOC(=O)c1ccc[n+](Cc2ccccc2)c1 4903988 ZMHPDNUPWCDGDX-UHFFFAOYSA-N 254.309 2.365 30 40 CEEB N#Cc1ccc(OCC(=O)N2CCCCCC2)cc1 3222251 WXXUTOMVOAYQRJ-UHFFFAOYSA-N 258.321 2.340 30 40 CEEB CC1(C)C(c2ccccc2)=[N+]([O-])[C@]2(CCCCC2=O)N1O 1800679 YLQSHXHWFBZPBD-MRXNPFEDSA-N 288.347 2.309 30 40 CEEB Cc1csc([C@H]2CN(c3ccc(C#N)cn3)CCO2)n1 65458281 ODBFVCMHLJLHFB-GFCCVEGCSA-N 286.360 2.296 30 40 CEEB CN(C)C(=O)CSc1nc(-c2cccnc2)ccc1C#N 4608022 NOTDDDKAHAHWIX-UHFFFAOYSA-N 298.371 2.196 30 40 CEEB COc1ccc(CSc2ncc(C#N)c(N)n2)cc1F 7046171 REEBPNIXIMJJLA-UHFFFAOYSA-N 290.323 2.370 30 40 CEEB C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCCCC1 7377624 PPCOUISEKGZNLF-GFCCVEGCSA-N 257.337 2.371 30 40 CEEB COc1cccc(/C=N/n2c(S)nnc2C(F)F)c1 8488114 OTEUBFHYDFLSCV-MKMNVTDBSA-N 284.291 2.395 30 40 CEEB C=CCNC(=O)c1ccc(-c2c[nH]c(=O)c(C)c2)s1 72243019 ZMLBVIAEJYQHHQ-UHFFFAOYSA-N 274.345 2.328 30 40 CEEB C/N=C(/NCc1cccs1)NCc1ncc(C)s1 75036784 HWNAVDZPOGOXGB-UHFFFAOYSA-N 280.422 2.378 30 40 CEEB CC/N=C(\NCc1ccccn1)NC[C@H](C)C(C)C 175274815 VQVROZBSPYTMAR-ZDUSSCGKSA-N 262.401 2.429 30 40 CEEB C(=N\Nc1nnn(Cc2ccccc2)n1)\c1ccccc1 31719956 KFHMAIBXGBCAJT-WJDWOHSUSA-N 278.319 2.167 30 40 CEEB C[C@@H]1NOC(=O)[C@H]1/N=N/c1ccccc1Br 73311488 IWOPRWHVJRLWBC-GGDONCSHSA-N 284.113 2.351 30 40 CEEB N#Cc1nccnc1N1CC[C@@H](Cc2ccccc2)C1 78334924 BSVRXUKLWRVVTE-AWEZNQCLSA-N 264.332 2.417 30 40 CEEB CCc1nc(C#N)c(N/N=C/c2ccc(O)cc2)o1 15227237 WOPJCHLNPLVTLE-OVCLIPMQSA-N 256.265 2.260 30 40 CEEB N#Cc1cccc(N2CCC[C@H](COc3ncccn3)C2)n1 1776001037 WCYIYWKQDKROMK-ZDUSSCGKSA-N 295.346 2.039 30 40 CEEB COc1cc(C#N)ccc1Oc1cc(Cl)nc(N)n1 40490488 PHGXBBJXMAVTGX-UHFFFAOYSA-N 276.683 2.385 30 40 CEEB N#Cc1cccc(OCc2cc(=O)n3ccccc3n2)c1 32865379 ZAHLXOUPZVMIDK-UHFFFAOYSA-N 277.283 2.145 30 40 CEEB O=C1N[C@@H](c2ccccc2)C(C(=O)c2ccco2)=C1O 808092 JXEWJGPFGRIDPH-LBPRGKRZSA-N 269.256 2.146 30 40 CEEB CCOC1=CC(=O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C1 3156569 AFSDWJIWDXLYGS-UKRRQHHQSA-N 274.316 2.453 30 40 CEEB C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(O)c1 10339503 JUKLZQQYDWESQK-VFZGTOFNSA-N 296.330 2.252 30 40 CEEB COCc1ccccc1NCC(=O)N[C@](C)(C#N)C1CC1 55848960 MVKFVCQRNXAEEX-MRXNPFEDSA-N 287.363 2.053 30 40 CEEB N#Cc1ccc(C#N)c(I)c1 22010561 OKXUKLVZYAMJAN-UHFFFAOYSA-N 254.030 2.035 30 40 CEEB C[C@@H]1C/C(=N\O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 4568293 ZSYNRQKOEOBBOV-CENSLQOTSA-N 263.293 2.108 30 40 CEEB Nc1ncnc(N/N=C/c2ccccc2Cl)c1[N+](=O)[O-] 5446930 OCLMYRQGSKBEJL-FZSIALSZSA-N 292.686 2.066 30 40 CEEB CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cn1 307367822 MNCAWTXHPIAQHM-UHFFFAOYSA-N 281.136 2.307 30 40 CEEB C=C[C@H](C)NC(=O)N1CCO[C@@H](Cc2ccccc2)C1 96494029 FIDSLVDZJYGUKI-ZFWWWQNUSA-N 274.364 2.214 30 40 CEEB C/C(=N\N1CCN(C)CC1)c1cc(C)sc1C 98053817 DFIAUKOXSFWAHW-SDNWHVSQSA-N 251.399 2.336 30 40 CEEB C=C(C)CN1CCC(NC(=O)NCc2ccoc2C)CC1 78602462 GXMSRYOBUAEKMB-UHFFFAOYSA-N 291.395 2.428 30 40 CEEB N#Cc1ccc2c(I)c[nH]c2n1 44712828 ZIXKVDQYVQEMHU-UHFFFAOYSA-N 269.045 2.039 30 40 CEEB C[C@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@@H]1N(C)C 84714251 WMTXUCCGLAOENM-BBRMVZONSA-N 299.418 2.244 30 40 CEEB Oc1ccccc1/C=N\NC(=S)NCc1ccccc1 16480028 CYPUVZPNMVFDRN-BOPFTXTBSA-N 285.372 2.390 30 40 CEEB C[C@H](CC#N)N(C)C(=O)Nc1ccc(-c2ncn(C)n2)cc1 161367290 RYCDIFKGHJKUGC-LLVKDONJSA-N 298.350 2.248 30 40 CEEB CCN(Cc1nnnn1C1CC1)[C@H](C)c1ccc(C#N)cc1 52828295 ZLNXWNQAAVIQLC-GFCCVEGCSA-N 296.378 2.463 30 40 CEEB C=CCSc1nnc(CCc2ccccc2)n1N 2766573 WLHRDBLIQIYPKC-UHFFFAOYSA-N 260.366 2.055 30 40 CEEB CC1=C2C(=O)c3ccccc3C2=C(C)S(=O)(=O)O1 1659875 JRQQRWJXBFEGRH-UHFFFAOYSA-N 262.286 2.248 30 40 CEEB COCc1cc(C)nc(N/N=C/c2ccco2)c1C#N 4750794 FRHDRPPWWQQJNA-LZYBPNLTSA-N 270.292 2.447 30 40 CEEB CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1(C#N)CCC1 58418827 LIRLPPLPTFQXLH-UHFFFAOYSA-N 273.292 2.042 30 40 CEEB N#CCC[C@H](C#N)Cn1nnc(-c2ccc(Cl)cc2)n1 14020942 XFINFNRUGXOCJE-SNVBAGLBSA-N 286.726 2.437 30 40 CEEB C#Cc1cccc(NCC(=O)N2CCC(C)CC2)c1 65626223 XQEAAGIZAMOEKG-UHFFFAOYSA-N 256.349 2.338 30 40 CEEB C=CCN(Cc1cc(OC)ccc1OC)C(=O)N(C)C 6662848 YMETUKFJRFBUBL-UHFFFAOYSA-N 278.352 2.373 30 40 CEEB CN(C)/C(N)=N/C[C@H](c1cccc(Cl)c1)N1CCCC1 170912673 UHJYGOUEJKNJMA-CQSZACIVSA-N 294.830 2.353 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 408726305 BDQICVVRKAHYHT-GBOPCIDUSA-N 290.322 2.260 30 40 CEEB CCOC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 217987097 BNCFVMZSPYBUCQ-KBPBESRZSA-N 279.361 2.088 30 40 CEEB N#Cc1cccc(CN2CCNC(=O)[C@H]2c2cccs2)c1 72799163 HCBSLEKJGLSTRN-OAHLLOKOSA-N 297.383 2.293 30 40 CEEB C=CCNC(=O)[C@@H](C)n1cc(-c2ccccc2)cn1 227165583 ILKLSBZZSKLRPF-GFCCVEGCSA-N 255.321 2.413 30 40 CEEB N#Cc1ccc(-c2ccccc2)nc1N1CCNCC1 40564735 MCEDPAJHCUIRHN-UHFFFAOYSA-N 264.332 2.030 30 40 CEEB CC[C@H](C)[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)c1 96503201 WEDAGHCJBMCJDP-JOYOIKCWSA-N 263.297 2.285 30 40 CEEB C=CCNC(=O)CN[C@H](C)c1ccc(Br)cc1 96997107 VWVQKCSJPVTSNC-SNVBAGLBSA-N 297.196 2.402 30 40 CEEB CCOC(=O)Cc1csc(N/N=C\c2ccccn2)n1 16844409 BYMVBWDHXQJNMW-NVNXTCNLSA-N 290.348 2.090 30 40 CEEB Cc1cc(F)ccc1NCC(=O)N[C@](C)(C#N)C1CC1 30495232 YTNHKXZFBXQYEK-OAHLLOKOSA-N 275.327 2.355 30 40 CEEB Cc1cc(Nc2ccc(CC#N)cc2)n2ncnc2n1 32907691 YHCMRNUUYCTGRX-UHFFFAOYSA-N 264.292 2.242 30 40 CEEB O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1F 99929 QCLWCICZXQZQMW-UHFFFAOYSA-N 285.230 2.194 30 40 CEEB CN(C)CCNc1oc(-c2ccc(F)cc2)nc1C#N 529130 MRSNRSRYJSAQTB-UHFFFAOYSA-N 274.299 2.326 30 40 CEEB C[C@@H]1CN(CCOc2cccc(C#N)c2)[C@H](C)CO1 35784612 LWGBDWPMDGCLRC-CHWSQXEVSA-N 260.337 2.046 30 40 CEEB CS(=O)(=O)/N=C(\O)C12CC3CC(CC(C3)C1)C2 48478763 HGEPBTTVOOOWSE-UHFFFAOYSA-N 257.355 2.119 30 40 CEEB C=CCNC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 4505087 CVZZBDZRAQUATP-LBPRGKRZSA-N 264.712 2.135 30 40 CEEB COC(=O)c1ccc([N+](=O)[O-])c(N[C@H](C)CC#N)c1 97082453 KRSDRTMCZUIJGT-MRVPVSSYSA-N 263.253 2.095 30 40 CEEB Cc1cc(OCCOc2ccccc2C#N)nn1C 97082555 CCYLLOUXWLKHRU-UHFFFAOYSA-N 257.293 2.058 30 40 CEEB COCCn1nc(C)c(CNc2ncccc2C#N)c1C 71830480 WJWUVJAZRITFQU-UHFFFAOYSA-N 285.351 2.025 30 40 CEEB Cc1nc2ccc(N(C)C(=O)c3cc(C#N)c[nH]3)cc2[nH]1 95430622 QNRWZXVIEJIXMU-UHFFFAOYSA-N 279.303 2.348 30 40 CEEB Cc1c(C(=O)/C=C/c2csnn2)cnn1-c1ccccn1 75093138 QZMLCVYVACAGEI-AATRIKPKSA-N 297.343 2.323 30 40 CEEB CC[C@@H](OC1CCCC1)C(=O)N(C)C[C@H](C)C#N 89941835 BZDOUVDGRHFBNN-DGCLKSJQSA-N 252.358 2.342 30 40 CEEB C#CCN(c1nccs1)S(=O)(=O)c1cccc(F)c1 75110268 KGPOJMBRODZMJM-UHFFFAOYSA-N 296.348 2.111 30 40 CEEB CC(C)CCOCCNC(=O)c1ccc(C#N)cc1 45109436 IIXKGNCNVJMFGE-UHFFFAOYSA-N 260.337 2.351 30 40 CEEB C[C@H](SCCOc1cccc(C#N)c1)[C@@H](C)O 96430277 GXRUSBWZEOJFLZ-MNOVXSKESA-N 251.351 2.440 30 40 CEEB N#Cc1ccc(N[C@@H]2CC(=O)N(Cc3ccccc3)C2)nc1 69848399 RBUMZVBCRBUEPB-OAHLLOKOSA-N 292.342 2.166 30 40 CEEB C[C@@H](C#N)S(=O)(=O)Nc1cccc(Cl)c1N(C)C 95454526 DOVICAGMCXWSKK-QMMMGPOBSA-N 287.772 2.060 30 40 CEEB CC1(C)OB(c2c(N)cccc2Cl)OC1(C)C 307352700 RBRPKXZLBUCGFD-UHFFFAOYSA-N 253.538 2.221 30 40 CEEB COC(=O)CN/C=C\C(=O)c1cccc2ccccc12 6024812 CQXNJBLQVNWJMC-KTKRTIGZSA-N 269.300 2.299 30 40 CEEB CN(/N=C\c1ccc2ccccc2c1)C1=NCCN1 17258502 IMYQNPMOCRBRAZ-WQRHYEAKSA-N 252.321 2.065 30 40 CEEB N#Cc1ccc(NCc2cn(Cc3cccnc3)nn2)cc1 162046877 LEHGRZLIXRXCJT-UHFFFAOYSA-N 290.330 2.205 30 40 CEEB CCNC(=S)N/N=C/C=C/c1ccc(N(C)C)cc1 6205733 VDJKGUCYUNFZSZ-QBUDEFGCSA-N 276.409 2.236 30 40 CEEB O=[N+]([O-])c1cc2c(cc1/C=N/N=C/c1ccco1)OCO2 1709302 NVEJCPWPUPYQAE-MKFXEVHTSA-N 287.231 2.370 30 40 CEEB C=CCCn1ccn(-c2cccc(C)c2C)c(=O)c1=O 2086954052 FPDSPBYRZJKVIQ-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(C#N)cc1 24997551 DBGIWSKTOVRORA-AWEZNQCLSA-N 280.331 2.099 30 40 CEEB Cc1cc(-c2nnc(S)n2/N=C/c2ccccc2)[nH]n1 5625936 CBHKPOCPMAWTBU-RIYZIHGNSA-N 284.348 2.148 30 40 CEEB C[C@H]1CCCCN1S(=O)(=O)c1ccccc1C#N 7377690 WRMKWOUOCSEMOZ-NSHDSACASA-N 264.350 2.121 30 40 CEEB C=CC1CCN(CCCN2CCN(C(C)C)CC2)CC1 192738376 RUPLORVLUMKAEM-UHFFFAOYSA-N 279.472 2.301 30 40 CEEB CCOC(C)(C)C(=O)Nc1ccc(OC)cc1C#N 225814144 BDLPOJDGHQKBOA-UHFFFAOYSA-N 262.309 2.320 30 40 CEEB CC1CCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)CC1 225866598 SSYGKFIVXDGMBO-AWEZNQCLSA-N 288.395 2.357 30 40 CEEB CN1CCN(Cc2cccc(C#N)c2)Cc2cccnc21 96069169 BHZFPDQMAFTQLA-UHFFFAOYSA-N 278.359 2.405 30 40 CEEB C=CCO[C@@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1cccnc1 96200157 KZYYQSJIOGPBRI-IXDOHACOSA-N 288.391 2.059 30 40 CEEB Cc1cc(F)c(S(=O)(=O)NCCCCC#N)cc1F 96475479 IWLLWMAVSLEQBW-UHFFFAOYSA-N 288.319 2.245 30 40 CEEB C=CCNC(=O)CN1CCC(c2ccc(F)cc2)CC1 12113950 GRPHBWSZSSPKLV-UHFFFAOYSA-N 276.355 2.307 30 40 CEEB O/N=C1/CCC[C@@H]1N1CCN(Cc2ccccc2)CC1 100964961 YUGZMMAQUJSXPR-SCDSTIRESA-N 273.380 2.187 30 40 CEEB CCCCCCCCON1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 100390073 IFDVXUAAUVKRHQ-XUXIUFHCSA-N 293.363 2.217 30 40 CEEB C=CCN1CCC[C@H](c2nnc3n2CCCCC3)C1 58505887 VIKPCWIQPRCUBM-ZDUSSCGKSA-N 260.385 2.370 30 40 CEEB CN1C(=O)/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 100436088 BBSKEWSERCRTMH-SAPNQHFASA-N 296.286 2.387 30 40 CEEB COc1ccccc1/N=C/c1c(CO)cnc(C)c1O 5110496 LOMSXXZMLVYQNZ-CAOOACKPSA-N 272.304 2.347 30 40 CEEB Cc1c(/C=C\C(=O)c2ccc3c(c2)OCO3)cnn1C 6527513 OAXAVSDDEAVXIT-HYXAFXHYSA-N 270.288 2.353 30 40 CEEB CN(c1nccnc1C#N)[C@@H]1CCc2ccccc2C1 71907728 JULPBSMALQYTFH-CQSZACIVSA-N 264.332 2.342 30 40 CEEB CCOc1ncccc1C(=O)N(CC)C[C@H](C)C#N 69350310 YWZQOLBONRIBHV-LLVKDONJSA-N 261.325 2.102 30 40 CEEB C#CCN1CCC[C@@H]1COC(=O)c1sccc1OC 95440712 MJCBZHLWIDGCTK-LLVKDONJSA-N 279.361 2.011 30 40 CEEB COc1ccccc1C(=O)Nc1cc(C)nn1CCC#N 84104652 AJONCYNCXKYICA-UHFFFAOYSA-N 284.319 2.366 30 40 CEEB CCCCc1csc(C(=O)NC2(C#N)CCOCC2)n1 95975768 ALXRCUJJHIQZDC-UHFFFAOYSA-N 293.392 2.288 30 40 CEEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21 408760032 QHLRPFLDYPARKM-GBIKHYSHSA-N 285.259 2.005 30 40 CEEB CCOC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 217987236 BNCFVMZSPYBUCQ-KGLIPLIRSA-N 279.361 2.088 30 40 CEEB CCCCN1CCC(Nc2cnc(C#N)cn2)CC1 121707963 SORXKWMQWRGEOH-UHFFFAOYSA-N 259.357 2.025 30 40 CEEB CCNC(=S)N/N=C/c1ccc(N2CCCC2)c(F)c1 33788612 AYDFJQMJCGCJHN-LICLKQGHSA-N 294.399 2.244 30 40 CEEB C[C@H]1COCCN1c1ccc(NC(=O)C(C)(C)C#N)cc1 96414129 YTQAPQQQXDPLJO-LBPRGKRZSA-N 287.363 2.400 30 40 CEEB CCN(CC#N)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 68241515 OVCXYGWQCSVWEI-OAHLLOKOSA-N 288.347 2.230 30 40 CEEB CN(C)c1ccc(N(C)C(=O)c2ccc(C#N)cn2)cc1 95393219 BULDFQOFJSYDQY-UHFFFAOYSA-N 280.331 2.296 30 40 CEEB CO[C@@H](C(=O)NC1(C#N)CCSCC1)c1ccccc1 96004015 GGNLFHRKFKNIGE-CYBMUJFWSA-N 290.388 2.280 30 40 CEEB Cc1nc2n(c1C)CCN(CCOc1ccc(C#N)cc1)C2 97201457 CWKSREXCUNYFDY-UHFFFAOYSA-N 296.374 2.266 30 40 CEEB N#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1 3071441 BXPHUDHQIDMXCJ-UHFFFAOYSA-N 272.329 2.037 30 40 CEEB C/C(=N/NC(=S)N1CCCCC1)c1cccc(C)n1 6005807 PVHGAKSBSCSRFX-VBKFSLOCSA-N 276.409 2.474 30 40 CEEB Cn1ncc2c1CCC[C@@H]2NC(=O)c1cccc(C#N)c1 24987098 XUGJXLCFCWUTDS-AWEZNQCLSA-N 280.331 2.099 30 40 CEEB Cc1c(C(=O)N(CC#N)C2CC2)cnn1-c1ccc(F)cc1 58282955 WUTOCVLGBRFVQV-UHFFFAOYSA-N 298.321 2.448 30 40 CEEB CCOC(=O)[C@@H]1C/C(=N/O)c2ccc(OC)c(OC)c2C1 103049683 KTUMPXMEEQLUPT-DRITVVFMSA-N 293.319 2.008 30 40 CEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(F)c(F)c1 20503766 DHIKTLOUHULVOQ-SOUVJXGZSA-N 290.357 2.398 30 40 CEEB biogenic,in-vitro Cc1csc(NC(=O)C2CCN(CCC#N)CC2)n1 49750107 QWBHIOUVCQRWKC-UHFFFAOYSA-N 278.381 2.016 30 40 CEEB Cc1cccnc1CNC(=O)c1cccc(C#N)c1 69697613 BPQYIPGHSIZSAN-UHFFFAOYSA-N 251.289 2.192 30 40 CEEB C#CCNC(=O)c1ccc(NC(=O)c2cccs2)cc1 17797663 UOXDECVRQZCBLO-UHFFFAOYSA-N 284.340 2.363 30 40 CEEB CCCOc1c(C#N)c(C#N)c2nc(C)cc(C)n12 8775332 PFZMNNQWFXDALU-UHFFFAOYSA-N 254.293 2.483 30 40 CEEB Cc1ccc(/C=N\n2c(Cc3ccccc3)n[nH]c2=O)cc1 31870589 XUMDXPONOCRKLE-PDGQHHTCSA-N 292.342 2.353 30 40 CEEB CC(=N/O)/C(C)=N/N=C/C=N/OCc1ccccc1 225620882 STTBMHBFFMYYSI-ICDGLVQYSA-N 260.297 2.486 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)COC 225651777 KWKMDLBBDJXKES-QLFBSQMISA-N 293.388 2.052 30 40 CEEB CN(C(=O)c1ccc(C#N)[nH]1)c1ccc(F)c(F)c1 95433580 BVWXCXAHIXSCRI-UHFFFAOYSA-N 261.231 2.441 30 40 CEEB C=CCN1CC[C@]2(CN(Cc3ccco3)C[C@H]2C)C1=O 249693112 NOGZMBDYCNRVNW-CZUORRHYSA-N 274.364 2.136 30 40 CEEB COc1ccccc1OCC#CCNC(=O)C(C)(C)C 90610349 ARBQRXDYTZDMLP-UHFFFAOYSA-N 275.348 2.240 30 40 CEEB O=C(/C=C/N1CCOCC1)c1ccc(Cl)cc1 196639 QXCWEIUQNDJEBM-AATRIKPKSA-N 251.713 2.369 30 40 CEEB CC1CCN(C2=NC(=O)[C@H](C#N)C3(CCCCC3)N2)CC1 14163021 RLOXFJUVOXGXCG-ZDUSSCGKSA-N 288.395 2.047 30 40 CEEB N#Cc1ccc(NC[C@H]2COc3ccccc3O2)nc1 40480042 NRJRNIUPUZOGOL-LBPRGKRZSA-N 267.288 2.205 30 40 CEEB N#CCSc1nnc(Cc2ccc([N+](=O)[O-])cc2)o1 4890810 ASZSCYMIUHQARP-UHFFFAOYSA-N 276.277 2.184 30 40 CEEB C/N=C1/S/C(=C\c2cc(C)n(C)c2C)C(=O)N1C 23207951 NBQJKTMCXRHSPQ-UKCOVKCYSA-N 263.366 2.174 30 40 CEEB CC(C)c1nnc(/N=C(\O)C2=COCCO2)s1 25053720 DCOGAFNWKKJYQP-UHFFFAOYSA-N 255.299 2.138 30 40 CEEB CCCn1c(=O)c2ccccc2n2c(SCC#N)nnc12 3375604 ODGXHHIVUUXBSR-UHFFFAOYSA-N 299.359 2.070 30 40 CEEB Cc1ccc(C/N=C(\N)N(C)C)c(OCC2CC2)c1 87001660 ZSTMVBXPMOSVEV-UHFFFAOYSA-N 261.369 2.160 30 40 CEEB N#Cc1ncn(CC(=O)Nc2cc(Cl)ccc2Cl)n1 14142999 QRIYOWQWOGNLHO-UHFFFAOYSA-N 296.117 2.095 30 40 CEEB CCc1ccc(/C=N/Nc2ccc3nncn3n2)cc1 4939706 SJIGITROJQBWLI-OQLLNIDSSA-N 266.308 2.133 30 40 CEEB COc1ccccc1/C=C/C=N/Nc1nc(C)cc(=O)[nH]1 7891642 DVUUOUSEUWXYBF-ASWACWRWSA-N 284.319 2.198 30 40 CEEB CSC[C@@H](C)C(=O)Nc1cc(C#N)ccc1O 96450041 JXTLUVJMOIUQGA-MRVPVSSYSA-N 250.323 2.201 30 40 CEEB COc1ccc(Br)cc1CN/C(N)=N/C1CC1 69737350 RGCNVIIRSOBRQW-UHFFFAOYSA-N 298.184 2.024 30 40 CEEB C=CCOc1ccc(CN2CC[C@@H](C(N)=O)C2)cc1Cl 97032516 LWTJUTZYFLJKQM-GFCCVEGCSA-N 294.782 2.212 30 40 CEEB N#CCNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 89800363 YSUMEFKFPAJXNV-UHFFFAOYSA-N 253.305 2.300 30 40 CEEB Cc1ccc(S(=O)(=O)O[C@@H]2CCCCC2=O)cc1 34050823 XUNZKJYKGTULJU-CYBMUJFWSA-N 268.334 2.212 30 40 CEEB CSc1nc(N)c(C#N)c(Cc2ccccc2)n1 223663500 UYGGPAVVFKGTIW-UHFFFAOYSA-N 256.334 2.243 30 40 CEEB Cc1ccc(/N=C/c2[nH]nnc2[Si](C)(C)C)cc1 225819273 ZFXRWMPQLGNHDM-NTEUORMPSA-N 258.401 2.409 30 40 CEEB COc1ccc(C#N)cc1COc1ccccc1CC(N)=O 92317215 OKWKWXUAITTXLD-UHFFFAOYSA-N 296.326 2.174 30 40 CEEB C=CCO[C@H]1CCN([C@H]2CCOC2)[C@H]1Cc1cccnc1 96200541 KZYYQSJIOGPBRI-ULQDDVLXSA-N 288.391 2.059 30 40 CEEB N#Cc1c(F)cccc1NCCc1nnc2ccccn12 57877792 CEFPHATZPSFHJX-UHFFFAOYSA-N 281.294 2.395 30 40 CEEB N#CC(C#N)C[C@H]1CCC[C@H](CC(C#N)C#N)C1=O 409958 QKVLKUZZLTVOQT-CHWSQXEVSA-N 254.293 2.079 30 40 CEEB O=C(O)[C@H](CCCCN=C(S)S)N=C(S)S 5828601 HBGGTXRYQJIYDU-YFKPBYRVSA-N 298.480 2.041 30 40 CEEB COc1ccc(CNC(=S)N/N=C/C(C)C)cc1 16808362 MYCSNBMSCIXDJS-OVCLIPMQSA-N 265.382 2.301 30 40 CEEB CC(C)c1ccc2c(c1)/C(=N/N1CCOCC1)C(O)=N2 10822065 BZWNZYUZBXEPEE-UHFFFAOYSA-N 273.336 2.448 30 40 CEEB Cc1csc(NC(=O)COc2ccc(C#N)cc2)n1 3222338 SILGJHZMNSKPLR-UHFFFAOYSA-N 273.317 2.341 30 40 CEEB CC(C)[C@]1(C)NC(=O)N(Cc2ccc(F)cc2C#N)C1=O 103136030 CXYZUZFORIXAFO-HNNXBMFYSA-N 289.310 2.164 30 40 CEEB N#Cc1cccnc1NC[C@H](CO)Cc1ccccc1 42103655 ZFHJWFKJALGMLT-CQSZACIVSA-N 267.332 2.216 30 40 CEEB COC(=O)CCC(=O)[C@@H](C#N)c1nc2ccccc2s1 6379221 BGZWTAZDKYHWGV-SECBINFHSA-N 288.328 2.426 30 40 CEEB C[C@@H]1CN(CCOc2ccc(C#N)cc2)[C@H](C)CO1 35216156 YWCNYWFCAPZMHV-CHWSQXEVSA-N 260.337 2.046 30 40 CEEB Oc1ccc(/C=N\NC(=S)Nc2ccccc2)nc1 56665588 GFLMEFXWINCBTI-NVNXTCNLSA-N 272.333 2.108 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@@H]1C[C@H](C)CC(C)(C)C1 67619638 MUZOKSPRXKEVSL-SDDRHHMPSA-N 264.369 2.294 30 40 CEEB Cn1c(C(=O)N(CC#N)C2CC2)cc2ccccc21 49425832 URLVPVWYQQCAJI-UHFFFAOYSA-N 253.305 2.306 30 40 CEEB C=CCNC(=O)[C@H](C)n1c(S)nnc1-c1cccs1 65565400 NEZGRXWNARFAND-QMMMGPOBSA-N 294.405 2.159 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1[C@@H](C)CCC[C@H]1C 28295191 MOTGQRKAMWOHKT-QLFBSQMISA-N 267.413 2.429 30 40 CEEB N#Cc1ccc(F)cc1COc1ccccc1CC(N)=O 95976014 CMNURLHFUYATEY-UHFFFAOYSA-N 284.290 2.304 30 40 CEEB Cc1noc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 41122226 HBUPZYMWLXEPOM-AWEZNQCLSA-N 296.330 2.270 30 40 CEEB Cc1noc(C)c1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 195564351 WECUZHSHRFZABE-UHFFFAOYSA-N 297.314 2.067 30 40 CEEB Nc1ccc(N(OS(=O)(=O)O)c2ccccc2)cc1 87492878 ZYOYJJOEIZLEBV-UHFFFAOYSA-N 280.305 2.141 30 40 CEEB O=[N+]([O-])c1cc2c(cc1/C=N\Nc1ccccn1)OCO2 97991417 OAXAAYAJDGOPGI-CHHVJCJISA-N 286.247 2.165 30 40 CEEB COCC(C)(C)N(C)C(=O)c1sccc1C#N 330694815 ZATMFHRDCUCTEO-UHFFFAOYSA-N 252.339 2.117 30 40 CEEB O=C(O)[C@]1(F)[C@H](F)C(F)(F)C(F)(F)C1(F)F 97949858 KCIRACURDCXMQC-BIZFKFMOSA-N 258.064 2.037 30 40 CEEB CCCC/C=C1/CC[C@@H](CN2CCOCC2)C1=O 1631984 CREVBJLJEKUOIC-UUSOHVMFSA-N 251.370 2.414 30 40 CEEB Cc1ccccc1NCC(=O)N[C@@](C)(C#N)C(C)C 40461242 HPEJDHVWXKEOFM-HNNXBMFYSA-N 259.353 2.461 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(C)s2)C(=O)O1 101275777 HIXZAWPRDGXPQF-GFUIURDCSA-N 276.313 2.285 30 40 CEEB C=CCn1c(S[C@@H]2CCCC(=O)C2=O)nnc1C1CC1 102226803 FPSFQVBLLFCMEG-LLVKDONJSA-N 291.376 2.124 30 40 CEEB c1cc(OC[C@@H]2CO2)c2ccc(OC[C@H]3CO3)cc2c1 47201 MEVBAGCIOOTPLF-KBPBESRZSA-N 272.300 2.395 30 40 CEEB O=C1CSC(=S)N1/N=C/[C@@H]1C[C@@H]2C=C[C@@H]1C2 104871090 DMRGQKLCYLPNCV-ROFHCMPDSA-N 252.364 2.045 30 40 CEEB CC(C)C(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 24439260 ILDHFGQNVUIUKS-UHFFFAOYSA-N 299.374 2.391 30 40 CEEB N#Cc1ccc(N2CCOc3ccccc3C2)nc1 58003394 VWFHVRSFVWXPLT-UHFFFAOYSA-N 251.289 2.352 30 40 CEEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C(C)C 14143882 GVZJYYSWDQEZJT-UHFFFAOYSA-N 271.324 2.032 30 40 CEEB C[C@H](C1CC1)N(C)C(=O)NCCOc1ccc(C#N)cc1 80468970 SQMMMNGCZHJTNR-GFCCVEGCSA-N 287.363 2.377 30 40 CEEB N#Cc1ccc(N2CCC(n3cncn3)CC2)c(F)c1 71899504 IGSUJNXIEWCONI-UHFFFAOYSA-N 271.299 2.130 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cccc(C)n1 96042021 FABGKKZSGBFGPA-YESZJQIVSA-N 288.391 2.324 30 40 CEEB COc1ccc(-n2nc(C#N)c(N3CCC(C)CC3)n2)cc1 256046442 FXJXILZWSLKMCS-UHFFFAOYSA-N 297.362 2.384 30 40 CEEB CC(C)(C)OC(=O)N1CC(COc2cccnc2C#N)C1 396175523 QWXXYSBUXYJWQH-UHFFFAOYSA-N 289.335 2.199 30 40 CEEB Cc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1 4130244 FDLYLYRMFNHKGB-UHFFFAOYSA-N 266.348 2.167 30 40 CEEB N#Cc1cccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1 12768785 WMORAZNLJCRAJI-OLZOCXBDSA-N 270.288 2.164 30 40 CEEB C/C(=C1\C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCCC[C@H]1CO 4061141 LNJMSBWEFNIFET-PBOVLSICSA-N 263.381 2.352 30 40 CEEB biogenic CS(=O)(=O)c1nc(Cl)c(Cl)c(C#N)c1Cl 1728079 NWTXKBMAZQDKMI-UHFFFAOYSA-N 285.539 2.317 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/C=C/c2ccccc2[N+](=O)[O-])n1 12562968 GEFPFKPEWSVASZ-PXNAYESVSA-N 299.290 2.098 30 40 CEEB Cc1nsc(NCc2c(C)nn(C)c2C)c1C#N 92912615 UQLYDEDNFLHBCE-UHFFFAOYSA-N 261.354 2.286 30 40 CEEB C=CCN(C(=O)c1ccc(C(N)=O)cc1)C1CCCC1 49315304 VBZJJKDUQISHHS-UHFFFAOYSA-N 272.348 2.356 30 40 CEEB C=CCCC(=O)N(CCCOCC)C[C@H](C)C(=O)OC 84801254 JWMWONPCWXKMCZ-ZDUSSCGKSA-N 285.384 2.017 30 40 CEEB N#CCc1ccc(NC(=O)/C=C/c2cnccn2)cc1 95953888 SVWGWJJRIWQFIE-AATRIKPKSA-N 264.288 2.195 30 40 CEEB N#Cc1ccc(NC[C@@H]2CC(=O)Nc3ccccc32)nc1 75094628 AGIPXUYYENSJFA-LBPRGKRZSA-N 278.315 2.491 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H]2COc3ccccc32)c1 74913506 CYKVSVJPCBVQPX-AWEZNQCLSA-N 278.311 2.464 30 40 CEEB C=C(C)[C@@H](O)[C@@H](OC)c1cc2ccc(=O)oc2cc1OC 49181937 BTALCBGUQDIQDM-CVEARBPZSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro O=[N+]([O-])c1ccc(O)c(/C=N/c2nc(F)cc(F)n2)c1 5568285 ZRHMJUBFLZAUDV-LHHJGKSTSA-N 280.190 2.119 30 40 CEEB N#Cc1cccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1 12768774 WMORAZNLJCRAJI-QWHCGFSZSA-N 270.288 2.164 30 40 CEEB C=CCCC(=O)N1CC[C@H](Oc2ncnc(CC)c2F)C1 244969123 GZJNYCASLJNFEJ-NSHDSACASA-N 293.342 2.124 30 40 CEEB Cc1ccc(Br)c(C(=O)/C=C(\O)C(=O)O)c1 106679582 OPAXXBUSTRKGJI-YHYXMXQVSA-N 285.093 2.467 30 40 CEEB O=S(=O)(O)ON=C1c2ccccc2-c2ccccc21 1650443 HIMWGXURLMJRFL-UHFFFAOYSA-N 275.285 2.239 30 40 CEEB CCOC(=O)O[C@@H](C#N)c1cccc(OC)c1OC 2042815 GWWVYPYNGQHIAU-NSHDSACASA-N 265.265 2.442 30 40 CEEB C=CCNC(=O)Nc1c[nH]c2ccc(C)cc2c1=O 8995378 WZQKQRFAVIJNMK-UHFFFAOYSA-N 257.293 2.144 30 40 CEEB CC/C(C[C@H](C)CC)=N\Nc1nc(=O)c(C)n[nH]1 43926146 SAHRQAXEYVSJIE-RFEBYODDSA-N 251.334 2.087 30 40 CEEB N#Cc1cccc(/C=C2/C(=O)NC(=O)c3ccccc32)c1 58536914 QKFVNMDDLVUPMN-OQLLNIDSSA-N 274.279 2.369 30 40 CEEB CN(C(=O)c1ccnc(F)c1)c1cccc(C#N)c1 60318830 ASZGXMIGGGNDEL-UHFFFAOYSA-N 255.252 2.369 30 40 CEEB N#Cc1cccnc1N[C@H](CCO)c1ccccc1 76019748 FNXDSDYEKSTLGV-CQSZACIVSA-N 253.305 2.489 30 40 CEEB Cc1nc(C#N)c(C#N)n1Cc1cnc(Cl)s1 135485024 SPFFVNJQVAYHDM-UHFFFAOYSA-N 263.713 2.093 30 40 CEEB C=CCCC(=O)N1CCC(c2n[nH]c(CC)n2)CC1 191555762 ZQDVULZLVMSAFG-UHFFFAOYSA-N 262.357 2.039 30 40 CEEB CS(=O)(=O)O[C@H](c1ccccn1)C1CCCC1 96515851 UTZDOLHHEHGTEV-LBPRGKRZSA-N 255.339 2.289 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1[nH]c2c(c1C)C(=O)CCC2 56410174 ASNRWQWNHDNRQB-JTQLQIEISA-N 287.363 2.464 30 40 CEEB CC1(C)OB(c2cnccc2N2CCCCC2)OC1(C)C 206103503 GVYJSBDKQYIDIX-UHFFFAOYSA-N 288.200 2.371 30 40 CEEB Cc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2[nH]1 206179728 VHRDEMKVQNDISH-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB COc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1F 205729062 AFYYUMNINWLRIV-UHFFFAOYSA-N 270.084 2.273 30 40 CEEB COC(=O)Cc1cccc(Oc2ncccc2C#N)c1 79015459 DAYZTGBTWKDHHG-UHFFFAOYSA-N 268.272 2.461 30 40 CEEB Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1C 947867 UDBHJRXKCFVSAQ-REZTVBANSA-N 284.344 2.352 30 40 CEEB Cc1oc(-c2ccco2)nc1Cn1cnc(C#N)c1C#N 97146333 SORXHLTWMJPQAI-UHFFFAOYSA-N 279.259 2.231 30 40 CEEB N#Cc1ccc(CN2CCC[C@@H]2Cn2ccnc2)o1 97103958 XLSPXWFZQJCPRY-GFCCVEGCSA-N 256.309 2.012 30 40 CEEB CC(C)(C)OC(=O)N1CCC(OCCC#N)CC1 2570233 ADKFQHPGFASCQN-UHFFFAOYSA-N 254.330 2.316 30 40 CEEB N#Cc1ccccc1OCC(=O)NCCc1cccs1 14228005 SLYJSCQUVYRZPD-UHFFFAOYSA-N 286.356 2.357 30 40 CEEB C=C(C)CN(CC)C(=O)[C@@H]1CCCN1Cc1ccccn1 72294372 XTQPYLXHDXGPIK-INIZCTEOSA-N 287.407 2.471 30 40 CEEB Cc1ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)c(Cl)c1 132322898 DANVDVPXBJVLBF-SNVBAGLBSA-N 293.754 2.348 30 40 CEEB COC(=O)[C@@H](NCc1cccc(C#N)c1)C(C)(C)C 96473776 KGEPEZHERGIMMS-CYBMUJFWSA-N 260.337 2.236 30 40 CEEB CC(=Nn1cnnc1)c1cccc(Br)c1 254381424 RKNVKVNIISBKNH-UHFFFAOYSA-N 265.114 2.313 30 40 CEEB CCC[C@H](C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 5785591 GZZAGEXQGDOCOI-VIFPVBQESA-N 273.310 2.489 30 40 CEEB C=CCCC(=O)N1CCC[C@H](Oc2cc(C)nc(C)n2)C1 575604918 HVFBZXNOJZNXDM-AWEZNQCLSA-N 289.379 2.429 30 40 CEEB C=CCNc1nnc(S[C@H](C)C(=O)N2CCCC2)s1 5784015 JAFBAXAMVALFBL-SECBINFHSA-N 298.437 2.239 30 40 CEEB COCCNC(=S)N/N=C(\C)c1ccc(Cl)s1 5754805 IOFBXLYIPBXVPU-NTUHNPAUSA-N 291.829 2.236 30 40 CEEB Cc1c(C(=O)C(=O)N(C)CCC#N)c2ccccc2n1C 4062465 MWXNKHPRTGREQD-UHFFFAOYSA-N 283.331 2.042 30 40 CEEB Cc1csc(NC(=O)CNc2ccc(C#N)cc2)n1 50026573 ODDVHQJCOMEIQA-UHFFFAOYSA-N 272.333 2.374 30 40 CEEB Cn1cnnc1SC/C(=N\O)c1ccc(Cl)cc1 100269329 IMPAGAWSTRALIZ-XNTDXEJSSA-N 282.756 2.439 30 40 CEEB COCCn1cnnc1SCc1ccccc1C#N 21999826 HUCWIRLGINDDGK-UHFFFAOYSA-N 274.349 2.088 30 40 CEEB N#Cc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1 58343639 STJTWPKCKMOPJN-UHFFFAOYSA-N 299.305 2.253 30 40 CEEB C#CCNC(=O)CN(C)[C@H](C)c1ccc(Cl)cc1 36391822 KHIWRASSUNQCKO-LLVKDONJSA-N 264.756 2.082 30 40 CEEB C[C@H](c1nc2ccccc2s1)N1CCN(CC#N)CC1 29159042 VSPOPWRCWNCWEZ-GFCCVEGCSA-N 286.404 2.498 30 40 CEEB Cc1cn2c(n1)CC[C@@H](NC(=O)C1(C#N)CCCCC1)C2 72279114 KRTMOPYMFDHOTJ-CYBMUJFWSA-N 286.379 2.097 30 40 CEEB Cc1nc(C)c(CNC(=O)Cc2ccc(C#N)cc2)s1 72297306 FQWYMPAEIMBYJV-UHFFFAOYSA-N 285.372 2.491 30 40 CEEB C#CCOc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409101219 APDKNPCMHBVZBS-GZTJUZNOSA-N 296.286 2.448 30 40 CEEB C=C(Br)COc1ccc(C(=O)O)cc1N 72226455 CERXTFVMJGUUEG-UHFFFAOYSA-N 272.098 2.254 30 40 CEEB Cc1c(C(=O)N(C)c2ncccc2C#N)cccc1[N+](=O)[O-] 97371845 HIIKSBDKMKODIR-UHFFFAOYSA-N 296.286 2.447 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccoc1C 96057829 VPHLFYNWPMCOFH-RRFJBIMHSA-N 291.347 2.163 30 40 CEEB Cc1nn(CCCC#N)c(=O)c2cc3sccc3n12 5002102 MPHSEVCTLQHTMH-UHFFFAOYSA-N 272.333 2.323 30 40 CEEB C=CCSC/C(O)=N/S(=O)(=O)c1ccc(C#N)cc1 48503683 KMQKMUZDUQCIFA-UHFFFAOYSA-N 296.373 2.123 30 40 CEEB Cc1cnn(C[C@@H](C)NCCOc2cccc(C#N)c2)c1 69534758 UDJRTKHCGBGIPH-CQSZACIVSA-N 284.363 2.120 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(O)c(Cl)c2)C1=O 409132495 YGPQIBGSHAZUJR-JXMROGBWSA-N 278.695 2.124 30 40 CEEB C=CCNC(=O)CN1CCC[C@H]1c1ccc(F)cc1 32901231 AUMBNKZDYOBISI-AWEZNQCLSA-N 262.328 2.265 30 40 CEEB CC1(C)OB(c2cnc(OC3CCCC3)cn2)OC1(C)C 198087590 INCHGEWKLDYVCI-UHFFFAOYSA-N 290.172 2.097 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@]2(c3ccncc3)O[C@H]2C1 252483404 FAVNUCIWHGJTFL-SWLSCSKDSA-N 276.336 2.317 30 40 CEEB C#CC1CCN(Cc2cn(C)nc2-c2cccnc2)CC1 585141184 RDDXFTUDYAMWSR-UHFFFAOYSA-N 280.375 2.327 30 40 CEEB O=S(=O)(/N=C(\O)Nc1ccccc1)c1ccccc1 90943 RLXNWBVDCNYQJV-UHFFFAOYSA-N 276.317 2.401 30 40 CEEB CC1(C)OB(C2=CC[C@H](S(C)(=O)=O)CC2)OC1(C)C 202596851 SRPUOWRTMIEPTA-NSHDSACASA-N 286.202 2.141 30 40 CEEB CCOC(=O)C1=C(C)O/C(=C\c2ccc(OC)cc2)C1=O 17105763 HXKMMQGDLZFOHZ-LCYFTJDESA-N 288.299 2.473 30 40 CEEB COC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1 6379119 ZNAQINFARHONRK-ZETCQYMHSA-N 272.087 2.343 30 40 CEEB N#Cc1ccc([N+](=O)[O-])c(NCC[C@@H]2CCOC2)c1 231779298 GNGBVNNOXBWZCZ-SNVBAGLBSA-N 261.281 2.305 30 40 CEEB CCCC(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2 4275222 CWRHNCWIZDKNMD-UHFFFAOYSA-N 291.376 2.263 30 40 CEEB N#C[C@@H]1[C@@H](c2ccc(Cl)cc2)N2CCCN2[C@H]1C#N 19169265 QAAHEEMRGUMKBO-MELADBBJSA-N 272.739 2.349 30 40 CEEB N#Cc1nccnc1N[C@@H]1CCO[C@H]1c1ccccc1 96447464 ZPYHDUCLLJJFMT-OCCSQVGLSA-N 266.304 2.290 30 40 CEEB CCc1ccc2nc(N3CCN(C)CC3)c(C#N)cc2c1 4130324 ONTLHFHKQLGSNY-UHFFFAOYSA-N 280.375 2.421 30 40 CEEB N#CCN1CCN(c2ncc(Cl)cc2Cl)CC1 48578813 POIHOQMWCIJOKC-UHFFFAOYSA-N 271.151 2.034 30 40 CEEB Cc1ccc(CNC(=O)C2CCN([C@@H](C)C#N)CC2)cc1 97372038 MPRDDTYFAQBSRR-AWEZNQCLSA-N 285.391 2.235 30 40 CEEB CC(C)Oc1ncc(C(=O)N(CC#N)CC#N)cc1Cl 69459358 MRCAHAIZDUUBRZ-UHFFFAOYSA-N 292.726 2.012 30 40 CEEB CCN(CC)CC#C[C@@H](C)OC(=O)c1cscn1 95429432 ZVBBJNMAPGKKJF-LLVKDONJSA-N 266.366 2.034 30 40 CEEB CCN(CC)c1ccc(/C=N\Nc2nc(C)cc(=O)[nH]2)cc1 31667482 YUYXJHYCSQCDNV-BOPFTXTBSA-N 299.378 2.371 30 40 CEEB C[C@H](CC#N)N1CCC(CN2CCCCC2=O)CC1 72663809 SSIMFZOTOFZGFY-CYBMUJFWSA-N 263.385 2.013 30 40 CEEB COc1cc(C#N)ccc1OCCn1ccc(C)cc1=O 77239512 RHVZGAJOPOBWHF-UHFFFAOYSA-N 284.315 2.116 30 40 CEEB CCC[C@H]1CCN(/C(=N/C)NCCc2cccnc2)C1 195534122 RMFUGONNXBLKSX-HNNXBMFYSA-N 274.412 2.322 30 40 CEEB C=C(C)C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-] 953039220 AXMTWODTDWNTAV-UHFFFAOYSA-N 281.264 2.231 30 40 CEEB CC(=O)[C@@H]1O[C@H]1P(=O)(OC(C)C)OC(C)C 196325238 XNSASXFQYQSLRP-UWVGGRQHSA-N 250.231 2.343 30 40 CEEB Cc1ccn(Cc2cn3cc(Cl)ccc3n2)c(=O)c1C#N 97114908 ZMVPNLFQDHFFFW-UHFFFAOYSA-N 298.733 2.378 30 40 CEEB C#CCCCCNC(=O)[C@H](C)N1[C@@H](C)CC[C@H]1C 95412756 WTRYTKPRKBFTPW-MJBXVCDLSA-N 250.386 2.167 30 40 CEEB C=CCNC(=S)Nc1ccc(-c2nnc(S)o2)cc1 5830759 KCFJPMHEWTVKAX-UHFFFAOYSA-N 292.389 2.498 30 40 CEEB N#Cc1n[nH]c2ccc(I)cc12 14984617 URWUCPSDBLQGSH-UHFFFAOYSA-N 269.045 2.039 30 40 CEEB COc1ccc(O)c(/C=N/Nc2nc(C)cc(C)n2)c1 5541426 KTOAQNNFHCPCTC-OVCLIPMQSA-N 272.308 2.254 30 40 CEEB Cc1nn(C)cc1[C@H](C#N)N1CCC(c2ccccc2)=N1 9224900 NFJQUYZTBLCZJZ-INIZCTEOSA-N 279.347 2.403 30 40 CEEB O=C(ON1C(=O)c2ccccc2C1=O)c1cccs1 340343 LHKKFEMTCDUWDY-UHFFFAOYSA-N 273.269 2.116 30 40 CEEB CCCC(=O)Nc1sc(C(=O)OC)c(C)c1C#N 4537753 RAGCZSIYGHAPBL-UHFFFAOYSA-N 266.322 2.453 30 40 CEEB C=CCOc1ccc(CNCCCNC)cc1OCC 8254459 WJSCCWYRUSHUPR-UHFFFAOYSA-N 278.396 2.349 30 40 CEEB CC(=O)c1ccc[n+](CC(=O)N[C@@H](C)c2ccccc2)c1 3251982 LGADUDXDIROKDX-ZDUSSCGKSA-O 283.351 2.054 30 40 CEEB C=CCN1C(=O)/C(=C/C(=O)OCC)c2ccccc21 29763447 LDTCDJNRJYHPGL-ZRDIBKRKSA-N 257.289 2.166 30 40 CEEB O=C(NCC#Cc1ccccc1)[C@@H]1COc2ccccc2C1 12873130 QRTDAIDOWQRKAU-KRWDZBQOSA-N 291.350 2.406 30 40 CEEB N#Cc1ccc2nc(N[C@@H]3CCC[C@H]3C(N)=O)ccc2c1 92920718 UNPLSCXEBTXXLP-TZMCWYRMSA-N 280.331 2.172 30 40 CEEB C/N=C(\Nc1cc(OC)c(OC)c(OC)c1)N[C@H]1C[C@H]1C 75611790 JRXDGFBAWSJKBX-KOLCDFICSA-N 293.367 2.108 30 40 CEEB N#Cc1ccc(NCCCn2ccccc2=O)c([N+](=O)[O-])c1 36393878 NYVIYTQWCFNGGR-UHFFFAOYSA-N 298.302 2.130 30 40 CEEB N#C[C@@H](C(=O)CN1CCCCCCC1=O)c1ccccn1 78442064 ILPIZYPLTAYUBS-CYBMUJFWSA-N 285.347 2.051 30 40 CEEB C=C(C)[C@H]1CC=C(COC(=O)c2c[nH]c(=O)cn2)CC1 96446451 YCZSDYFXERCWPG-LBPRGKRZSA-N 274.320 2.229 30 40 CEEB N#Cc1cccc(N2CCC([C@@H]3CCCO3)CC2)n1 275777940 BFLKIOSHJCMEFH-AWEZNQCLSA-N 257.337 2.349 30 40 CEEB C=CCNC(=S)Nc1ccc(NC(C)=O)c(OC)c1 5498732 MXMSSIQPRBDPHU-UHFFFAOYSA-N 279.365 2.126 30 40 CEEB C#CCN1CCC(C(=O)N(C)[C@@H]2CCc3ccccc32)CC1 50028173 XPAHHLQEONATID-GOSISDBHSA-N 296.414 2.478 30 40 CEEB CC1=CC(C#N)(C#N)C(C#N)(C#N)[C@@H](c2ccccc2)N1 509424 FEGNGDZLEHJWID-CQSZACIVSA-N 273.299 2.302 30 40 CEEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccccc2)CC1 100971131 KVJURMOPYZMDGO-NJFKYAKCSA-N 285.391 2.437 30 40 CEEB COCCNc1oc(COc2ccccc2F)nc1C#N 1805388 YGRYZNQRKKVDOI-UHFFFAOYSA-N 291.282 2.323 30 40 CEEB C#CCOc1ccc([C@@H](C)NCCc2cncn2C)cc1 97164426 YGJGFNFKSKZTBY-CQSZACIVSA-N 283.375 2.325 30 40 CEEB C/N=C(/NCC[C@@H](C)OC)N[C@H](C)c1ccccc1 65502978 YYENDZAKLKQGFZ-CHWSQXEVSA-N 263.385 2.338 30 40 CEEB N#Cc1cnc(N2CCC(Cc3ccccc3)CC2)nc1N 19796909 BJWBAGLCIUDYHN-UHFFFAOYSA-N 293.374 2.390 30 40 CEEB Cc1n[nH]c(NC(=O)c2cccc(CC#N)c2)c1C 69513146 ZPGDQOVPGLWGGR-UHFFFAOYSA-N 254.293 2.345 30 40 CEEB C/N=C1/S/C(=C/c2ccc(F)cc2)C(=O)N1C 408929211 IIWBJTCVJROBTP-ZZZNDOSKSA-N 250.298 2.358 30 40 CEEB N#Cc1nnc2ccccc2c1N1CCC(NC2CC2)CC1 84587608 CXZLWBXWWAYTNL-UHFFFAOYSA-N 293.374 2.222 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1cc(C)sc1C 96416199 BPVQFKDKYMCZFO-UHFFFAOYSA-N 261.368 2.409 30 40 CEEB N#CCC(=O)Nc1cccc(OCCN2CCCC2)c1 97097142 HSMDOBYCQDPHNL-UHFFFAOYSA-N 273.336 2.013 30 40 CEEB C[C@H](NCCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C 81513407 PMGYPEFHMMTLPS-LBPRGKRZSA-N 294.420 2.356 30 40 CEEB CN1CC[C@H](Oc2cc(C#N)c3ccccc3n2)C1 311901239 YDCIOTOFKBXZMS-LBPRGKRZSA-N 253.305 2.189 30 40 CEEB CCn1nc(B2OC(C)(C)C(C)(C)O2)c2cccc(F)c21 1857794938 XRTOXGDARIRDSB-UHFFFAOYSA-N 290.147 2.495 30 40 CEEB C=CCOc1ccccc1CNC(=O)N1CCO[C@H](C)C1 78926241 OYWHPHHQAANSHT-CYBMUJFWSA-N 290.363 2.182 30 40 CEEB CN(C)C(=NCCc1cccc(Cl)c1)N(C)C 104156090 SBXBSXJIWBLODU-UHFFFAOYSA-N 253.777 2.362 30 40 CEEB C=C(Br)CNC(=O)c1ccccc1COC 58289941 NPGMDQJMJPUPHV-UHFFFAOYSA-N 284.153 2.471 30 40 CEEB C=CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12769117 WMQZHJRQAXVTJQ-UHFFFAOYSA-N 285.322 2.416 30 40 CEEB Cc1ccc2oc(N/C(N)=N/C(=O)C(C)(C)C)nc2c1 13146666 FEGRDSCRSPKTQN-UHFFFAOYSA-N 274.324 2.436 30 40 CEEB N#Cc1ccc(NC(=O)N2CCOCC2)cc1C(F)(F)F 91406198 IRAPUMNPNOTDCI-UHFFFAOYSA-N 299.252 2.441 30 40 CEEB C#CCOC(=O)c1cc(N)ccc1N1CCCCC1 226278746 XRIICBNIBDRMKI-UHFFFAOYSA-N 258.321 2.049 30 40 CEEB COCCn1c(C#N)cc(N)c1Oc1cccc(OC)c1 225884179 OYYBZVHQDABVTM-UHFFFAOYSA-N 287.319 2.389 30 40 CEEB CN(C(=O)CSc1ccc(O)cc1)C(C)(C)C#N 49493742 SWUXSVPEAXKVJY-UHFFFAOYSA-N 264.350 2.245 30 40 CEEB CCOC(OCC)/C(=N\N(C)C)c1ccccc1 5048612 VXEVWNRSNIEHCB-SQFISAMPSA-N 250.342 2.351 30 40 CEEB C=CCN1C(=O)N[C@](C)(c2ccc(Cl)cc2)C1=O 10498224 JKWIOJSOUGYKMV-CYBMUJFWSA-N 264.712 2.293 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C\C(C)=C\C(=O)O 13703988 JLIDBLDQVAYHNE-ZXAIZGFASA-N 264.321 2.250 30 40 CEEB in-vitro C=CCNC(=O)N(C[C@H]1CCCO1)C1CCCC1 79019767 CTBJLXWARZBDOH-CYBMUJFWSA-N 252.358 2.306 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2F)cc1 2807359 CFPAVYKJVYKZMI-MHWRWJLKSA-N 292.335 2.447 30 40 CEEB Cn1c(SCC#N)nnc1-c1ccc([N+](=O)[O-])cc1 4130267 WPDRYZRSFADYGH-UHFFFAOYSA-N 275.293 2.006 30 40 CEEB N#Cc1cccc(Cn2cnc3ccsc3c2=O)c1 12591695 DMMDUVXXLYTEEE-UHFFFAOYSA-N 267.313 2.378 30 40 CEEB CCc1ccccc1N1C[C@@H](/C(O)=N/c2ncn[nH]2)CC1=O 23142997 RJWIPZGITLWTNY-NSHDSACASA-N 299.334 2.008 30 40 CEEB COc1ccc([C@H](O)CNCc2ccc(C#N)cc2)cc1 37749077 PILHXMBRLNORTJ-QGZVFWFLSA-N 282.343 2.390 30 40 CEEB C#CCNC(=O)N(Cc1cccs1)C[C@H]1CCCO1 48309689 IOGWSDQXZWUVRU-GFCCVEGCSA-N 278.377 2.072 30 40 CEEB S=C(NCCc1ccccc1)N/N=C/c1ccccn1 2631762 BEOVDXWRLKDDOU-LDADJPATSA-N 284.388 2.122 30 40 CEEB Cc1cccc(N/N=C(\C=N\N)C(=O)c2ccco2)c1 5418508 AKDFNRBKIOVVTO-URWADJDRSA-N 270.292 2.183 30 40 CEEB CSc1n[nH]c(/N=C(\O)Oc2ccccc2)n1 17118004 WBSDQGJJHFJYSF-UHFFFAOYSA-N 250.283 2.151 30 40 CEEB CSC[C@H](C)C(=O)Nc1cc(C#N)ccc1O 96450040 JXTLUVJMOIUQGA-QMMMGPOBSA-N 250.323 2.201 30 40 CEEB C[C@H](CC#N)N(C)C(=O)CN1CCC(C(F)(F)F)CC1 95465253 UBWTZZLJMNQCRV-SNVBAGLBSA-N 291.317 2.021 30 40 CEEB N#Cc1nccnc1Oc1ccc(-n2cccn2)cc1 77985197 SZSKFFPVEGSMND-UHFFFAOYSA-N 263.260 2.326 30 40 CEEB CCOc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCC 199488207 XTNWBXIYHQGEQM-UHFFFAOYSA-N 293.172 2.178 30 40 CEEB CC[C@@H](/C(=N/O)c1ccc(OC)cc1)S(=O)(=O)CC 96524625 PJQIUGNJOPMQLJ-FWJVZWRSSA-N 285.365 2.087 30 40 CEEB N#Cc1cccnc1N1CC[C@@H](CNc2ccccn2)C1 97200863 SWUCJDYSYZCCHY-ZDUSSCGKSA-N 279.347 2.287 30 40 CEEB O=C[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 242677032 SVWDQIOLCNLHNF-OAGGEKHMSA-N 286.352 2.441 30 40 CEEB Cc1cnn(C[C@H](C)NCc2cccc(C#N)c2)c1 69458764 GUXIZAOSXNGGLL-ZDUSSCGKSA-N 254.337 2.242 30 40 CEEB CCOP(=O)(OCC)[C@H](C=O)NC(=O)c1ccccc1 5462891 OVKUFTYFSQGRKJ-GFCCVEGCSA-N 299.263 2.208 30 40 CEEB O=C1NC(=O)[C@H](c2ccccc2)/C1=N\c1ccccc1 17354704 BXOMZFINLVXOHY-UDIPDBSGSA-N 264.284 2.199 30 40 CEEB O=C(Nc1ccc2c(c1)OCO2)O/N=C/c1ccccn1 1623665 SYJZGDIQJIDGDL-LZYBPNLTSA-N 285.259 2.393 30 40 CEEB N#C[C@H](C(=O)/C=C/c1ccccc1)C(=O)N1CCCC1 103502563 LHVITRJAKUYHBA-MYSGNRETSA-N 268.316 2.031 30 40 CEEB CCCOc1ccc(/C=N\N=C(/S)NC)cc1 12411251 HXTDUKUDXSDNDR-ZROIWOOFSA-N 251.355 2.315 30 40 CEEB COC(=O)c1ccc2cc1N=C1C(C#N)=CNC(=S)N12 104188968 GCSUBSVDAJKDGH-UHFFFAOYSA-N 284.300 1.619 30 40 CEEB Cc1ncc(CO)c(C=C2C(=O)c3ccccc3C2=O)c1O 59500897 XJSQMNWOUXGYKO-UHFFFAOYSA-N 295.294 2.051 30 40 CEEB O=C1C[C@@H](c2ccccc2)N1/N=C/c1ccc(O)c(O)c1 71279344 HQRLKCZKFQAMHI-VZWMTCDZSA-N 282.299 2.405 30 40 CEEB C#C[C@@H](OC(=O)c1ccc(N2CCCC2)nc1)C1CC1 97098231 MTAVUMWFOUNMOW-CQSZACIVSA-N 270.332 2.250 30 40 CEEB CN1C(=S)SC/C1=N\Nc1ncnc2ccccc12 9576469 NZNWLUWJAQDJEU-XNTDXEJSSA-N 289.389 2.319 30 40 CEEB COC1CCN(CCN[C@H](C)c2ccc(C#N)cc2)CC1 95987985 KHPQOVLFXJMGRH-CQSZACIVSA-N 287.407 2.320 30 40 CEEB Clc1ccc(/C=N\Nc2ncnc3[nH]cnc23)cc1 31841302 YTRXJJNZMUWIRD-DVZOWYKESA-N 272.699 2.452 30 40 CEEB C=C[C@@H](C)OC(=O)c1ccc(C(=O)NC2CC2)cc1 187554743 BDXHUPIEDAGUJY-SNVBAGLBSA-N 259.305 2.310 30 40 CEEB C=C(C)CN(CC)Cc1cccc(S(=O)(=O)N(C)C)c1 48617424 ZUANVXBJEPYTDR-UHFFFAOYSA-N 296.436 2.335 30 40 CEEB COC(=O)c1cc(CNc2ccc(C#N)nc2)oc1C 91429553 OKTZZNGZJGZYPX-UHFFFAOYSA-N 271.276 2.253 30 40 CEEB CC(C)(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 12920421 MQGTZCMJARYSGN-UHFFFAOYSA-N 285.391 2.249 30 40 CEEB C#Cc1cccc(NC(=O)CNC(=O)CC(C)(C)C)c1 40555152 AIJPYJRPSNEKOR-UHFFFAOYSA-N 272.348 2.159 30 40 CEEB Fc1nc(F)c(F)c(N/N=C/c2ccncc2)c1F 20934469 WWZZTXZMIZQZEH-YAXRCOADSA-N 270.189 2.479 30 40 CEEB CN(C)C(=O)CN(C)c1ccc(C#N)c(C(F)(F)F)c1 37271709 DHWCPBVLXUUMIX-UHFFFAOYSA-N 285.269 2.101 30 40 CEEB C[C@H](/N=C(/S)N1CCOCC1)c1ccccc1 8855150 OKCSAFQONLQGIE-NSHDSACASA-N 250.367 2.366 30 40 CEEB C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3CC(=O)OC[C@]3(C)C[C@@H]12 4983289 GKYRUDQNQRLJRF-YCGCYHNXSA-N 264.321 2.084 30 40 CEEB O=C(O)[C@@H]1CCCC[C@H]1C(=O)ON=C1CCCC1 6317391 COAKNKHPYAKCRX-GHMZBOCLSA-N 253.298 2.351 30 40 CEEB C=C(C)CN1CCN(c2cccc(F)c2C#N)CC1 48041505 PXTDXGVKHMEMEU-UHFFFAOYSA-N 259.328 2.395 30 40 CEEB NC(=S)N/N=C(/c1ccccc1)[C@H]1C2C[C@H]3C1[C@@H]3C2 100943657 GHRWKAIRQCQQHH-HOIAWYPASA-N 271.389 2.126 30 40 CEEB CCc1n[nH]c(/N=C(\O)[C@@H]2OCCc3ccccc32)n1 97047390 KZYNCZLYOCRSLU-GFCCVEGCSA-N 272.308 2.269 30 40 CEEB CC(C)N(CCC#N)C(=O)[C@@H](C)Oc1ccccc1C#N 69563883 JCEDOMZPLVKALI-CYBMUJFWSA-N 285.347 2.476 30 40 CEEB CC[C@H](C)NC(=O)CCNCC(C)(C)CCC#N 71921706 IVIJGZWMUSJYHC-LBPRGKRZSA-N 253.390 2.211 30 40 CEEB C[C@H]1CN(Cc2ccccc2)C[C@@H]1Nc1nccnc1C#N 97142262 CIKJWMUBQJUBBB-BBRMVZONSA-N 293.374 2.281 30 40 CEEB C=CCOc1ccc(CN[C@H](C)C(=O)O)cc1OCC 62717936 MFAYJMJJJMLASO-LLVKDONJSA-N 279.336 2.213 30 40 CEEB C=C(C)CN(CC)C(=O)Cn1c(=O)sc2ccccc21 75146439 MFRPSBUCSIGVAH-UHFFFAOYSA-N 290.388 2.488 30 40 CEEB CC/N=C(/NCCSC)NCc1ccc(OC)cc1 114054843 JEXCUBXHXUYYAE-UHFFFAOYSA-N 281.425 2.113 30 40 CEEB C#CCO[C@@]1(C(F)(F)F)Oc2ccccc2C=C1C(=O)O 217811600 FIIOTWFVESADMD-CYBMUJFWSA-N 298.216 2.455 30 40 CEEB C=C(C)CN(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 180420439 KWTRPIPVSUCOST-GFCCVEGCSA-N 282.384 2.278 30 40 CEEB C=CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC1 226278536 FIJZXMDTWYEWGU-UHFFFAOYSA-N 298.346 2.210 30 40 CEEB Cc1ncsc1N=C(O)COc1c(C)nn(C)c1C 329921502 FVEQHFHPYIPPIU-UHFFFAOYSA-N 280.353 2.469 30 40 CEEB CC#CCN(c1ccc(Cl)cc1F)S(C)(=O)=O 95944285 BVBYBMKCHVVQPQ-UHFFFAOYSA-N 275.732 2.268 30 40 CEEB C=CCCC(=O)N[C@H]1CCCCC[C@@H]1C(=O)OC 88269146 YNHKAHQVOJLBSC-RYUDHWBXSA-N 253.342 2.191 30 40 CEEB COc1cccc(B2OC(C)(C)C(C)(C)O2)c1OC 199595419 LNWKTWWCZRICFG-UHFFFAOYSA-N 264.130 2.003 30 40 CEEB in-vitro C#CCN(C(=O)c1ccc(C(=O)O)s1)C1CCCC1 97036815 LIDKKJRDVRMLEX-UHFFFAOYSA-N 277.345 2.464 30 40 CEEB CN(C)CC(CN(C)C)C(=O)/C=C\c1ccccc1 17131243 LDBAJGGBMPCEDJ-KHPPLWFESA-N 260.381 2.008 30 40 CEEB COc1ccc([C@@H]2OC(=O)C3=C2C(=O)[C@@H](C)[C@@H](C)O3)cc1 5699538 YRVIKNXZXUHDQU-QIBSRJKCSA-N 288.299 2.171 30 40 CEEB CCCCC[C@@H]1C[C@@H](CC#CCN2CCOCC2)C(=O)O1 20436896 QAANQFFTQRKOJX-HZPDHXFCSA-N 293.407 2.224 30 40 CEEB CC(C)(C=O)[C@@H](O)c1ccc(Br)nc1 1857794456 HKVYXYOSAMHVAM-VIFPVBQESA-N 258.115 2.103 30 40 CEEB Cc1cccc2cc(C#N)c(N3CCOCC3)nc12 421798 QKWANVRYPUTULD-UHFFFAOYSA-N 253.305 2.252 30 40 CEEB COc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(N)c1C#N 78549669 YODLYXZMOSSGTM-UHFFFAOYSA-N 293.330 2.149 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1 3474562 WUJDMXHIAVKAIX-UHFFFAOYSA-N 280.283 2.354 30 40 CEEB N#Cc1ccc(NC(=O)COc2cccc([N+](=O)[O-])c2)cc1 6061675 YPQKRXUQLBJDOJ-UHFFFAOYSA-N 297.270 2.484 30 40 CEEB CN(C)CCN(C)CCC(=O)/C=C\c1ccccc1 23478115 YBIAHEWOHLDHDX-KTKRTIGZSA-N 260.381 2.152 30 40 CEEB N#Cc1cccc(-n2c(=O)[nH]c3ccc(F)cc32)c1 75946834 MWNHZWRGCZLLRK-UHFFFAOYSA-N 253.236 2.330 30 40 CEEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 76236695 SPMPBFKDXAXCPF-CYBMUJFWSA-N 289.291 2.154 30 40 CEEB CC[C@]1(C)CN(C(=O)NCc2cccc(C#N)c2)CCO1 187847151 IMEXVOOWRTYPOD-MRXNPFEDSA-N 287.363 2.269 30 40 CEEB Cc1nscc1C(=O)Nc1nn(C(C)C)cc1C#N 183398830 NXKCLTFECTXOMO-UHFFFAOYSA-N 275.337 2.353 30 40 CEEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 96056391 FRYRWZDNAOFROQ-BRWVUGGUSA-N 288.391 2.406 30 40 CEEB C=CCN1CC[C@H]2CN(Cc3ccsc3)C[C@@H]2C1=O 96249047 OIJPZYBUMLEGJG-KBPBESRZSA-N 276.405 2.214 30 40 CEEB Cc1csc(N2CCN(C[C@@H](C#N)CCC#N)CC2)n1 65621471 QGLXIHRXUTUUST-CYBMUJFWSA-N 289.408 2.017 30 40 CEEB N#C[C@H]1CSCCN1C(=O)c1cccc(Cl)c1 95460640 YJQXHCMLLATPDN-NSHDSACASA-N 266.753 2.421 30 40 CEEB C=CCCn1ccn(-c2ccc(Cl)cc2)c(=O)c1=O 1888881853 QCNXTVCQSURERY-UHFFFAOYSA-N 276.723 2.229 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 7401951 GOJDCQVCJVJZJK-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1Cl 106679708 ZNIXTGOXBHQINE-UITAMQMPSA-N 256.641 2.058 30 40 CEEB CC(C)(C)C(=O)NC1CCN(c2cccc(C#N)n2)CC1 2087121131 HPNVEVWDJUBLOM-UHFFFAOYSA-N 286.379 2.084 30 40 CEEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCNCC3)o2)cc1 21799523 GBSNMBGVQLGINK-VOTSOKGWSA-N 294.358 2.435 30 40 CEEB Oc1nncc(N/N=C\c2ccccc2F)c1Cl 31854571 ZOPKXQXEWVVYHR-RZNTYIFUSA-N 266.663 2.421 30 40 CEEB C=C[C@@H](CCCCCCCC(=O)O)S(=O)(=O)O 1760699 WKWHGRUZMYTLDX-JTQLQIEISA-N 264.343 2.244 30 40 CEEB CNC(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 3533831 BQLPGVZWOMLGJY-UHFFFAOYSA-N 279.299 2.170 30 40 CEEB CCOC(=O)/C(C)=N\Nc1cc(Cl)ccc1O 4995724 FNFHUUAUWLFJRO-QPEQYQDCSA-N 256.689 2.397 30 40 CEEB NC[C@@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100237383 NBEAKYPCUNYGBT-VKHMYHEASA-N 293.129 2.164 30 40 CEEB C=CCOc1ccc(/C=N/n2c(C)nnc2C)cc1OC 3337263 NCRIUKFLHBWDSV-MHWRWJLKSA-N 286.335 2.351 30 40 CEEB CO[C@H](C(=O)NC1(C#N)CCSCC1)c1ccccc1 96004014 GGNLFHRKFKNIGE-ZDUSSCGKSA-N 290.388 2.280 30 40 CEEB Cc1ccc(C)c(S(=O)(=O)CCN(C)C[C@@H](C)C#N)c1 71824955 GPVPNGCEGLALPY-ZDUSSCGKSA-N 294.420 2.169 30 40 CEEB C[C@H]1COCCN1Cn1ccc(-c2ccc(C#N)cc2)n1 71840977 ZGEKKEHESLCMOK-ZDUSSCGKSA-N 282.347 2.100 30 40 CEEB COc1ccc(NC(=O)C(C)(C)C#N)cc1[N+](=O)[O-] 97082789 RJKOXRKBWBSULQ-UHFFFAOYSA-N 263.253 2.092 30 40 CEEB C#Cc1cccc(NCC(=O)N2CCCC[C@@H]2C)c1 72271158 RALFUJYYSAZBIQ-ZDUSSCGKSA-N 256.349 2.481 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1ccc2c(c1)OCCCO2 56409620 INDLOUWPZKKKCS-LBPRGKRZSA-N 288.347 2.470 30 40 CEEB CCN(C)C[C@H]1CCN(c2cccc(F)c2C#N)C1 78583996 JVFXXDFBYRMIKE-GFCCVEGCSA-N 261.344 2.475 30 40 CEEB Cn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21 14379550 FCGBFRFDXYJYIJ-UHFFFAOYSA-N 281.290 2.399 30 40 CEEB CCCCN(C)S(=O)(=O)N[C@@H](C)c1ccc(C#N)cc1 30359862 PESAOTGWLFGYNX-LBPRGKRZSA-N 295.408 2.186 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CC[C@@H]2C3)cc1 4800653 PZUPHRFHGFOIGG-WDHIUNPCSA-N 278.377 2.449 30 40 CEEB CN1C/C(=C/c2ccccn2)C(=O)/C(=C/c2ccccn2)C1 12524151 VCLPNFMJSSBBKX-YCRUPXPOSA-N 291.354 2.458 30 40 CEEB CC1(C)[C@@H]2CC[C@H](C2)[C@@]1(C)NC(=O)C[N+](C)(C)C 100732124 XXQURODNNRBKEW-LALPHHSUSA-O 253.410 2.024 30 40 CEEB CC(=O)/C(=N/O)C(=O)Nc1ccc(Cl)cc1Cl 104287109 CENMNUKOJHZTJP-ZROIWOOFSA-N 275.091 2.351 30 40 CEEB N#Cc1ccc(S[C@H](C(N)=O)c2ccccc2)nc1 24774071 JPQUJYVPOZRCKY-ZDUSSCGKSA-N 269.329 2.272 30 40 CEEB C#CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 45849005 VHOAVXIBYPRDMM-UHFFFAOYSA-N 297.333 2.253 30 40 CEEB CC[C@]1(C)NC(=O)N(/N=C/c2sccc2C)C1=O 3579461 LPAFHXNMOJHBOD-ALFJJAPYSA-N 265.338 2.111 30 40 CEEB CO[C@H]1CCC[C@H]1OC(=O)c1sccc1C#N 97148360 ZRHAPVYAQRGUFZ-VHSXEESVSA-N 251.307 2.344 30 40 CEEB COCCn1ccc(NC(=O)Nc2cccc(C#N)c2)n1 65552398 IJPKWAGOYIUVNP-UHFFFAOYSA-N 285.307 2.045 30 40 CEEB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC#N)C1=O 5305844 HLNNPRMMQPQHPP-OAHLLOKOSA-N 289.310 2.287 30 40 CEEB CS(=O)(=O)OCC[C@@H](C#N)c1cccc(Cl)c1 15442603 REDYKJBWJLDDDC-JTQLQIEISA-N 273.741 2.313 30 40 CEEB Cc1cccc2nc(COc3ccc(C#N)cc3)cc(=O)n12 7743725 SXCYMYHERYQWOF-UHFFFAOYSA-N 291.310 2.454 30 40 CEEB C#CCOC(=O)c1ccc(CNC(=O)C=C(C)C)cc1 96441840 JRWDBNYWWNUNBG-UHFFFAOYSA-N 271.316 2.059 30 40 CEEB Cc1cc(C)n(C2CN(CCOc3ccccc3C#N)C2)n1 71880718 ARNXODFFFHHVGZ-UHFFFAOYSA-N 296.374 2.307 30 40 CEEB N#Cc1cnc(N2CCC[C@H]2[C@@H]2CCCOC2)c(F)c1 515379303 RUCPWCWWRSISGK-OCCSQVGLSA-N 275.327 2.488 30 40 CEEB C=CCCC(=O)NC[C@](O)(c1ccccc1)C1CC1 70965734 BYSYWOOAAULKKC-INIZCTEOSA-N 259.349 2.367 30 40 CEEB OC(CCc1cnc[nH]1)=Nc1n[nH]c(C2CCC2)n1 329396086 VYBFWWZULWYGNO-UHFFFAOYSA-N 260.301 2.016 30 40 CEEB C=C(C)COC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 14066651 YAFCAJJBSBPIPW-UHFFFAOYSA-N 297.376 2.106 30 40 CEEB N#Cc1cccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1 12768778 WMORAZNLJCRAJI-STQMWFEESA-N 270.288 2.164 30 40 CEEB N#Cc1ccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)cc1 15602050 JINXKDDGFIENSD-UHFFFAOYSA-N 293.282 2.141 30 40 CEEB C=CCn1nnnc1NCc1cc(Cl)ccc1OC 7602116 NTSOKWKMRYVJPI-UHFFFAOYSA-N 279.731 2.133 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C[N+](C)(C)C)C2 105302221 VYQNSMBYUGCTBM-HUBLWGQQSA-N 254.394 2.451 30 40 CEEB C#CCNc1cccc(S(=O)(=O)C2CCCC2)c1 83812687 PXBGWMYAVLTJKJ-UHFFFAOYSA-N 263.362 2.448 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCCNc1ccccn1 6510065 IIMZXNMULUQXKD-UHFFFAOYSA-N 283.291 2.385 30 40 CEEB Cn1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cn1 6828144 PZSBTNXZZBSWSZ-AATRIKPKSA-N 257.249 2.224 30 40 CEEB Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1 9303728 DVQNYSUQRBHCKU-UHFFFAOYSA-N 298.350 2.054 30 40 CEEB Cc1cccnc1NC(=O)COc1ccc(C#N)cc1 7281403 SXLSNIUGHPQANJ-UHFFFAOYSA-N 267.288 2.279 30 40 CEEB C=CCN/C(=N/CC)N1CCC[C@@H](C(F)(F)F)C1 172276140 YAJOADQTHKZPPC-SNVBAGLBSA-N 263.307 2.412 30 40 CEEB N#Cc1cccc(CN[C@@H]2CCCCC[C@H]2C(N)=O)c1 97113898 DEJCFURFHJYIFI-HUUCEWRRSA-N 271.364 2.082 30 40 CEEB Cn1cc(C(=O)CSc2cccc(C#N)c2)cn1 95412695 OVQIWFSOQRWGHN-UHFFFAOYSA-N 257.318 2.267 30 40 CEEB CCNC(=NCc1cccc(OC(C)(C)C)n1)NCC 195547785 HOJXHWQVHXYXIP-UHFFFAOYSA-N 278.400 2.334 30 40 CEEB CC(C)C(=O)Nc1ccc(CN=C(N(C)C)N(C)C)cc1 225545833 PEAWOWJSKRCAEA-UHFFFAOYSA-N 290.411 2.260 30 40 CEEB C[C@H]1COC[C@@H](C)N1C(=O)/C=C/c1cccc(C#N)c1 96419110 RHQKBTDDUJLCCJ-VNTREEHLSA-N 270.332 2.207 30 40 CEEB C/C(=N\NC(=S)NC1CC1)c1ccc(N(C)C)cc1 44063043 GIXLBEJIZPRMJK-MHWRWJLKSA-N 276.409 2.103 30 40 CEEB CCN(CC)CC#C[C@H](C)OC(=O)c1cscn1 95429433 ZVBBJNMAPGKKJF-NSHDSACASA-N 266.366 2.034 30 40 CEEB O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)cc(O)c21 12153601 ACGXIFQKQYZLOU-WLRTZDKTSA-N 270.240 2.420 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C\c2ccccc2)C1=O 19797862 BULCFIZYESVHMQ-XFXZXTDPSA-N 257.289 2.037 30 40 CEEB C[C@@](C#N)(NC(=O)CNc1ccc(F)cc1)C1CC1 30284605 CPGSNVIRGFHZSB-AWEZNQCLSA-N 261.300 2.046 30 40 CEEB CC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1N(C1=CC(=O)CC(C)(C)C1)C2=O 104212589 ISROALZUZCDQRQ-CQDKDKBSSA-N 287.359 2.252 30 40 CEEB NC(=S)N/N=C/c1c[nH]c2cc(C(F)(F)F)ccc12 8627262 JTAMFBIWHQLQNB-YAXRCOADSA-N 286.282 2.354 30 40 CEEB C[C@@H]1CN(C(=O)C2(C#N)CCCCC2)CC(C)(C)O1 44479184 OXXRWQTUBJWTDB-GFCCVEGCSA-N 264.369 2.486 30 40 CEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(c2ccccc2)CC1 100971133 KVJURMOPYZMDGO-XHQRPSNQSA-N 285.391 2.437 30 40 CEEB OCC#CC[N+]1(CC#Cc2ccccc2)CCCCC1 2237516 XDJXIKAEERSEGT-UHFFFAOYSA-N 268.380 2.035 30 40 CEEB COc1ccc(COCC/N=C(/N)N2CCCCC2)cc1 92854017 RZZSWNARSINCQV-UHFFFAOYSA-N 291.395 2.012 30 40 CEEB N#Cc1ccccc1OCC(=O)NC1(C#N)CCCCC1 5216132 MTOQGICTSUDPBJ-UHFFFAOYSA-N 283.331 2.280 30 40 CEEB N#Cc1ccccc1Cn1nnc(-c2cccs2)n1 6852700 NCACKMOMSODSKT-UHFFFAOYSA-N 267.317 2.322 30 40 CEEB C[C@@](C#N)(NC(=O)CN1CCCCCCC1)C1CC1 7016535 JRQFDJBJIUOAPM-HNNXBMFYSA-N 263.385 2.061 30 40 CEEB C#CCCCCC(=O)Nc1ccccc1-n1ccnn1 97047231 RTGUWCASHKFEOZ-UHFFFAOYSA-N 268.320 2.399 30 40 CEEB C[C@H](CC(=O)c1ccco1)NC(=O)C1(C#N)CCCC1 89894695 SKVQYFXSCNZNCA-LLVKDONJSA-N 274.320 2.441 30 40 CEEB C[C@@H](CCc1cccn1C)Nc1nccnc1C#N 76064115 FMXDUGYKGBDDOJ-NSHDSACASA-N 255.325 2.120 30 40 CEEB Cc1cc(N2CCC[C@](CO)(C(C)C)C2)c(C#N)cn1 520800244 KJNWSGYCBFEGSA-INIZCTEOSA-N 273.380 2.497 30 40 CEEB C=C[C@H](C)[C@H](NCc1cccc(F)c1)C(=O)OC 521393932 XXNWSSTXFBVOSE-GWCFXTLKSA-N 251.301 2.279 30 40 CEEB N#Cc1nn(CCO[C@H]2CCCCO2)c2ccccc12 225639882 KSPGPYGUPSOALT-HNNXBMFYSA-N 271.320 2.451 30 40 CEEB C=CCNC(=O)COc1nn(-c2ccccc2)cc1Cl 227151856 IUVHJADYIXBKRE-UHFFFAOYSA-N 291.738 2.207 30 40 CEEB N#Cc1cnn(CC(F)(F)C(F)(F)C(F)F)c1 95094078 PXTKKDUPFULAOI-UHFFFAOYSA-N 257.137 2.290 30 40 CEEB CC1(C)OB(c2ccc(F)c(C=O)c2F)OC1(C)C 642814245 AJJNJDYQWRTSGL-UHFFFAOYSA-N 268.068 2.077 30 40 CEEB CCCn1nc(C)cc1N/C(C)=C1\C(=O)C=C(C)OC1=O 102448975 BYQGUFSFMQENKL-SDNWHVSQSA-N 289.335 2.317 30 40 CEEB C[C@@H]1CC[C@@H](/C(O)=N/c2nc(C3CCC3)n[nH]2)O1 97136366 MASYHHNOQXWSEZ-APPZFPTMSA-N 250.302 2.228 30 40 CEEB Cc1cc(C)n(C[C@H](C)Nc2ncccc2C#N)n1 58201325 PUIDHJGCPUGSNA-NSHDSACASA-N 255.325 2.267 30 40 CEEB CC(C)CC(=O)NC(=S)Nc1ccc(C#N)cc1 2136416 IPLPDGBAZFCGDP-UHFFFAOYSA-N 261.350 2.417 30 40 CEEB CC[C@H](C#N)NC(=O)CCc1cc(F)ccc1F 69451243 YIRBNKSIQRABMK-LLVKDONJSA-N 252.264 2.316 30 40 CEEB CN(CCC#N)C(=O)CCn1ccc2ccccc21 69743831 XYWHIMBRPJNHMY-UHFFFAOYSA-N 255.321 2.403 30 40 CEEB CN(C)C[C@@H]1CCCN(c2ccc(Cl)c(C#N)n2)C1 95963871 VUXUOXJAIDVOMH-NSHDSACASA-N 278.787 2.385 30 40 CEEB Cc1csc(NC(=O)[C@H](C#N)c2nc(C)cs2)n1 89705285 XJDCVHQEBUWSJG-QMMMGPOBSA-N 278.362 2.462 30 40 CEEB CNC(=O)[C@@H](Cc1ccccc1)Sc1cc(C#N)ccn1 181992980 LOWZUHHTFXRFMZ-CQSZACIVSA-N 297.383 2.403 30 40 CEEB COc1ccccc1N1CCN(c2ncccc2C#N)CC1 12486389 STQUSWHZEOFIJG-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB N/C(=N/Cc1csc2ccccc12)N1CCOCC1 195529967 KHSYNYDIPGUIKK-UHFFFAOYSA-N 275.377 2.048 30 40 CEEB ON=C1[C@H]2CSC[C@@H]1CN(Cc1ccccc1)C2 17146172 TZIZYIKMCCDFIA-BETUJISGSA-N 262.378 2.312 30 40 CEEB N#CCOC(=O)c1ccc(Cl)c(N2CCCC2=O)c1 7314800 TXGXQDDTLQLJGE-UHFFFAOYSA-N 278.695 2.147 30 40 CEEB CC(C)(C)C(=O)NC1CCN(c2ccc(C#N)nc2)CC1 1057868007 BUEWGBVFRAQUCE-UHFFFAOYSA-N 286.379 2.084 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(C)s2)C(=O)O1 101275774 HIXZAWPRDGXPQF-URWSZGRFSA-N 276.313 2.285 30 40 CEEB Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1 3298749 VJOYOYDUVDTQBB-UHFFFAOYSA-N 294.310 2.300 30 40 CEEB C[C@@H](NC(=O)COc1ccccc1C#N)c1ccncc1 12632688 OEPKHNSWYRRBFH-GFCCVEGCSA-N 281.315 2.209 30 40 CEEB CSC(/N=C/N(C)C)=N/N=C\c1ccc2c(c1)OCO2 104245009 MZZDNCNLUGOOQP-WOAAZTGESA-N 292.364 2.058 30 40 CEEB CC(C)CCOCCNC(=O)c1cccc(C#N)c1 45109437 DJSFWHNYURLASE-UHFFFAOYSA-N 260.337 2.351 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1cccs1 101536829 OECXUCUSQUVKMW-JIVOYHTRSA-N 298.367 2.135 30 40 CEEB C=CCN(C(=O)[C@H]1C[C@H]1c1cnn(C)c1)C1CCCC1 69166137 BHZZPNLMYTYRNK-GJZGRUSLSA-N 273.380 2.481 30 40 CEEB C=CCOc1ccc(CN2CCOC[C@@H]2C)cc1OC 91814921 AUIMJRSGKARJRD-ZDUSSCGKSA-N 277.364 2.481 30 40 CEEB N#Cc1cccc(CNC(=O)N[C@H]2CCCSC2)c1 84363854 JCCNUOKNGXNVAO-ZDUSSCGKSA-N 275.377 2.253 30 40 CEEB C/N=C(/NCc1cnn(-c2ccc(Cl)cc2)c1)N(C)C 195533068 LSIINUOYDLAUHX-UHFFFAOYSA-N 291.786 2.163 30 40 CEEB CCCCCCCCNC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O 97941784 HREJOFFRDMHQKV-RQJABVFESA-N 295.379 2.117 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cn(CC)c(C)n1 660068310 DDAXLQDCNQTDSW-BETUJISGSA-N 295.408 2.083 30 40 CEEB CC(C)COc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 169992927 KUEJHWXWCLEZPL-UHFFFAOYSA-N 277.173 2.416 30 40 CEEB N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 3195507 PKHRQTNDMDUIPZ-CAOIWOLBSA-N 283.375 2.395 30 40 CEEB NC1=C(c2ccccc2)C(=O)CN1c1ccc([N+](=O)[O-])cc1 5524010 YVJPDEOHBCBOGZ-UHFFFAOYSA-N 295.298 2.311 30 40 CEEB CCOC(=O)[C@@H](C)[C@H](C#N)c1nc2ccccc2n1C 12560516 QTQMSQXHEZHWES-QWRGUYRKSA-N 271.320 2.380 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1 3234968 LPJUOJVOGAQZHG-UHFFFAOYSA-N 286.331 2.164 30 40 CEEB CC(C)(C)C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1 48289322 ICIAYEBNDOJFTI-UHFFFAOYSA-N 286.379 2.402 30 40 CEEB COc1ccc(CNC[C@@H]2CCCn3ccnc32)cc1C#N 83952972 SQQWWURNMLMEAS-AWEZNQCLSA-N 296.374 2.431 30 40 CEEB C=CCn1c([C@H](C)NC(=O)c2ccco2)n[nH]c1=S 9928010 BKOCMBYATCURKJ-QMMMGPOBSA-N 278.337 2.211 30 40 CEEB COCCN1CCC(Nc2ccc(C#N)cc2F)CC1 75582054 SFKVXVVUAZBBGQ-UHFFFAOYSA-N 277.343 2.220 30 40 CEEB CNC(=S)N/N=C(/C)c1ccc(Cl)c([N+](=O)[O-])c1 35772412 VGYGYRDUMHLNCF-MLPAPPSSSA-N 286.744 2.066 30 40 CEEB CC(C)(Oc1ccc(Br)cc1)C(=O)NO 226290790 WIRPLOLKGQBUQV-UHFFFAOYSA-N 274.114 2.112 30 40 CEEB C=CCn1c(=O)n(Cc2ccccc2)c2ccncc21 96500746 DMAJBNPKMUJDKU-UHFFFAOYSA-N 265.316 2.432 30 40 CEEB N#Cc1ccc(N2CCN(Cc3ccsc3)CC2)nc1 96794929 CUPZNMWMIXAKDJ-UHFFFAOYSA-N 284.388 2.337 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@H](C(=O)CC#N)[C@@H](F)C1 310008295 IXZSKCXKNUIARA-ZJUUUORDSA-N 270.304 2.064 30 40 CEEB COc1ccc(/C=N/NC(=S)N2CCCCC2)cc1 13547429 LBRUJMRNZANIOI-RVDMUPIBSA-N 277.393 2.390 30 40 CEEB N#C[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 16697660 AQILKNVEMUTNJA-MRVPVSSYSA-N 259.183 2.352 30 40 CEEB CCCCCCCCOC(=O)[C@@H](C)OC(=O)[C@H](C)O 1576851 SIXCXGVWPHALCS-NWDGAFQWSA-N 274.357 2.203 30 40 CEEB N#CC[C@](O)(c1ccc(Cl)nc1)C(F)(F)F 1857793477 RWFQRQUBNSGJMC-QMMMGPOBSA-N 250.607 2.399 30 40 CEEB Cc1nnc(NC[C@@H]2COc3ccccc3O2)c(C#N)c1C 24053222 WQQOQASQMREYPZ-GFCCVEGCSA-N 296.330 2.217 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCN(C3CCC3)CC2)n1 265029448 ZNLRVDLNENGMRH-UHFFFAOYSA-N 270.380 2.245 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1cc(C)c(OC)c(C)c1 100966150 AVQWWPJQEHLJMC-GHXNOFRVSA-N 264.277 2.110 30 40 CEEB CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1 40087348 VZTFYIRJVNFQDR-UHFFFAOYSA-N 253.309 2.026 30 40 CEEB N#Cc1cccc(CNCc2ccnc(-n3cccn3)c2)c1 30900985 ITNKEPWRGOYZCU-UHFFFAOYSA-N 289.342 2.429 30 40 CEEB Cc1ccc(OCCCn2c(N)nc(C#N)c2C#N)cc1C 32815486 SVSIPTPDZPLBLA-UHFFFAOYSA-N 295.346 2.295 30 40 CEEB CC(=O)Nc1cccc2c1CCN(c1ncccc1C#N)C2 54125415 OOZZJLJLEUUUPR-UHFFFAOYSA-N 292.342 2.474 30 40 CEEB O=C(ON1C(=O)CCC1=O)c1cccc2ccccc12 100362653 GIXFBSIJEBFUBL-UHFFFAOYSA-N 269.256 2.061 30 40 CEEB N#Cc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 6375150 PGPPCYDEKMUWJD-OAHLLOKOSA-N 280.283 2.337 30 40 CEEB COc1ccc(/C(=C\C(=O)C(F)(F)F)NN(C)C)cc1 6451656 IZAIWZGELOJXSU-DHZHZOJOSA-N 288.269 2.234 30 40 CEEB N#Cc1ccc(CC(=O)N2CCC[C@@H](n3cccn3)C2)cc1 65609676 HKQLPTJWKIWPCI-MRXNPFEDSA-N 294.358 2.161 30 40 CEEB C[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccco1 7890550 OBUBFPIVMRRFLN-LLVKDONJSA-N 270.288 2.407 30 40 CEEB CC[C@H](OC1CCCC1)C(=O)N(C)C[C@H](C)C#N 89941834 BZDOUVDGRHFBNN-YPMHNXCESA-N 252.358 2.342 30 40 CEEB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccn2)c1 36047042 CUNAVCPCBQISRG-RIYZIHGNSA-N 258.237 2.141 30 40 CEEB Cc1ccc(/C(O)=N/S(=O)(=O)CC2CC2)c(F)c1 79153150 WODJMIZIFWLYFY-UHFFFAOYSA-N 271.313 2.179 30 40 CEEB C[C@H]1CCCC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1 253664551 AVIRMQMUBGNCKS-JTQLQIEISA-N 290.315 2.495 30 40 CEEB biogenic,in-vitro C=C(Br)CNC(=O)N(C)Cc1cc(C)on1 49340208 VUTFIRVYIPOFSO-UHFFFAOYSA-N 288.145 2.033 30 40 CEEB Cc1ccc(-n2cc(/C(N)=N/O)c3ccccc3c2=O)cc1 5845110 KYELMGOGLTXDJH-UHFFFAOYSA-N 293.326 2.394 30 40 CEEB C=CCN(C)C(=O)N[C@H](C)COc1ccc(F)cc1 153975708 BKSLVYKUXBEILE-LLVKDONJSA-N 266.316 2.420 30 40 CEEB N#Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1 102232386 ILEOKVNULCDQMJ-VTPLQMEGSA-N 282.299 2.020 30 40 CEEB CCN(CC)CCNc1nc(C)cc(COC)c1C#N 4593947 YPEBPIQPZIGKIW-UHFFFAOYSA-N 276.384 2.162 30 40 CEEB Cc1csc([C@@H](C#N)C(=O)CN2CCC(C)CC2)n1 40468763 QDQGQUXEZVRMCP-LBPRGKRZSA-N 277.393 2.360 30 40 CEEB N#Cc1ccccc1NC(=S)NC(=O)c1cccnc1 267102 JMJLEBWTWRSAQN-UHFFFAOYSA-N 282.328 2.080 30 40 CEEB C[C@@](C#N)(NC(=O)c1ccccc1[N+](=O)[O-])C1CC1 32859907 IPBLTMJJSNYRLC-ZDUSSCGKSA-N 259.265 2.017 30 40 CEEB O=[N+]([O-])c1ccc(S(=O)(=O)/N=C\c2ccccc2)cc1 104191014 ONIWOLSJVJURJE-UVTDQMKNSA-N 290.300 2.403 30 40 CEEB N#Cc1ccc(CN2C(=O)NC(C3CC3)(C3CC3)C2=O)cc1 58293025 HQWGSSGZJSZETB-UHFFFAOYSA-N 295.342 2.169 30 40 CEEB CCC/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 48505037 GQDSMMAOORNARX-UHFFFAOYSA-N 266.322 2.145 30 40 CEEB CC(C)OCCN1CCN(c2ccc(C#N)cc2)CC1 301427082 HSJRWOWBVPSIEG-UHFFFAOYSA-N 273.380 2.105 30 40 CEEB N#CCN1CCO[C@H](c2ccc(F)c(Cl)c2)C1 66845135 MNIBCEVVFLVHLS-LBPRGKRZSA-N 254.692 2.376 30 40 CEEB O=C(O)/C=C/[C@](F)(OC(F)(F)F)C(F)(F)F 16125588 RVHICSLFQMDXOH-QPHDTYRISA-N 256.073 2.392 30 40 CEEB N#Cc1c(F)cccc1N1CCN(c2ccccn2)CC1 7902814 LYSLUKVNQZILSY-UHFFFAOYSA-N 282.322 2.419 30 40 CEEB NC(=S)N/N=C1\C(=O)c2ccccc2-c2ccccc21 17917941 BMKLICMDLLQCGD-LGMDPLHJSA-N 281.340 2.087 30 40 CEEB CC/N=C(/NC)Nc1cccc(OCCCOC)c1 97021565 SIAKRHFBPGWCPA-UHFFFAOYSA-N 265.357 2.109 30 40 CEEB CC(C)[C@H](O)CCNc1ccc([N+](=O)[O-])c(C#N)c1 97144946 QIUNJVQFASOCIP-CYBMUJFWSA-N 263.297 2.285 30 40 CEEB C#CCN1CCC(C(=O)N2CCC[C@H]3CCC[C@H]32)CC1 89261700 IPBJAJFEJWGYCR-GDBMZVCRSA-N 274.408 2.123 30 40 CEEB C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(C)=O 222820666 HFIBWDBLMFZCKY-NSHDSACASA-N 294.782 2.379 30 40 CEEB C[C@@H]1CCC[C@](C#N)(NS(=O)(=O)CCC2CC2)C1 97098391 VZJAJFZMAICQGL-YPMHNXCESA-N 270.398 2.178 30 40 CEEB CCc1cnc(CC/N=C(\N)N2CCCCCC2)s1 97228084 MGBOSDKOENGWRQ-UHFFFAOYSA-N 280.441 2.439 30 40 CEEB CC(C)(O)C#C[C@@](O)(c1ccccc1)C(F)(F)F 16125418 UUTIRLQVEFFRKS-GFCCVEGCSA-N 258.239 2.211 30 40 CEEB CCOc1nc(N)c(C#N)c(-c2ccccc2OC)c1C#N 19862860 MWCVZJUPYWXYMQ-UHFFFAOYSA-N 294.314 2.481 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)n1ncnc1N2 67020 VJXFTSOMSWBVRS-AWEZNQCLSA-N 284.294 2.439 30 40 CEEB C=CCn1c(S[C@H]2C[C@@H](C)OC2=O)nnc1C1CC1 40462932 GSAYHUSONNIXJA-SCZZXKLOSA-N 279.365 2.138 30 40 CEEB N#C[C@@H](C(=O)/C=C/c1ccccc1)C(=O)N1CCCC1 103502565 LHVITRJAKUYHBA-VFNNOXKTSA-N 268.316 2.031 30 40 CEEB CC1=C[C@@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 4184521 IQEPDWNNDXWUOP-OAGGEKHMSA-N 296.431 2.245 30 40 CEEB COc1ccccc1C(=O)NCC#Cc1ccccc1 12797297 HVZPLEMPXAZVNT-UHFFFAOYSA-N 265.312 2.477 30 40 CEEB C=CCn1c(S)nnc1COc1ccccc1F 3887253 CESMKDXVOAIXTR-UHFFFAOYSA-N 265.313 2.471 30 40 CEEB C=CC1CCN(c2ncc(C(=O)OCC)c(C)n2)CC1 96496058 DULGDHHURVULEJ-UHFFFAOYSA-N 275.352 2.364 30 40 CEEB COCCOc1ccc(C/N=C(/N)N2CCCCC2)cc1 97001284 VYDCYWUZZLODGB-UHFFFAOYSA-N 291.395 2.012 30 40 CEEB C#CCN(Cc1cnc2nc(C)cc(C)n12)CC1CC1 92099381 MQMRLAFKGZSFOL-UHFFFAOYSA-N 268.364 2.191 30 40 CEEB CN(C)[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C1CC1 97144799 IGGZEKFXVCIVMG-CQSZACIVSA-N 274.324 2.219 30 40 CEEB CCOC(=O)[C@H](C#N)CNc1cccc(OCC)c1 228907079 ZCFZOIVIKZBRPY-LLVKDONJSA-N 262.309 2.200 30 40 CEEB Cc1nscc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 130500987 FMCIQNZIYWYIGY-UHFFFAOYSA-N 299.355 2.227 30 40 CEEB CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\O)CNC 82101397 YEWBXSQDOFMLRB-UHFFFAOYSA-N 289.335 2.460 30 40 CEEB Cc1occc1CN(C)S(=O)(=O)c1cccc(C#N)c1 48772113 LHMSUTVWBORRLO-UHFFFAOYSA-N 290.344 2.280 30 40 CEEB CSc1ncc(C#N)c(N2C[C@H]3CCC[C@@H]3C2)n1 1889061985 YKIFEBXFXQPAJH-NXEZZACHSA-N 260.366 2.306 30 40 CEEB C=CCO[C@H](C)C(=O)N1CCOc2cc(F)ccc21 78789568 GKQBXUKFBHMUPE-SNVBAGLBSA-N 265.284 2.142 30 40 CEEB CCCCN(CC#CCOC[C@@H](C)O)CCCC 3040295 SIRYGRBTKSKBMK-OAHLLOKOSA-N 255.402 2.289 30 40 CEEB CO[C@H](C)CNC1=C(Cl)C(=O)c2ccccc2C1=O 100395328 RCDQKALBCNNMMT-MRVPVSSYSA-N 279.723 2.141 30 40 CEEB CCOC(=O)[C@H](C(C)=O)[C@H](c1ccccc1)C(C#N)C#N 3087974 DWGAYAWCMRJTPV-HUUCEWRRSA-N 284.315 2.202 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)N1CCC(C)CC1 3374897 HNAFIEWNPLFXKG-UHFFFAOYSA-N 288.347 2.204 30 40 CEEB C=CCO[C@@H]1CCN(Cc2sc(N(C)C)nc2C)C1 97108604 UYXXSZNRUWKUOO-GFCCVEGCSA-N 281.425 2.294 30 40 CEEB O=C(Cc1ccccc1)NOC(=O)Cc1ccccc1 5602797 UTOSFZPEUCURCS-UHFFFAOYSA-N 269.300 2.046 30 40 CEEB Cc1ccc(CC/C(O)=N/S(=O)(=O)N(C)C(C)C)o1 95406063 OCRAUUOUAYWONG-UHFFFAOYSA-N 288.369 2.062 30 40 CEEB N#Cc1cccnc1NCCNCc1ccc2c(c1)CCO2 71825410 HHVDISWNKGAECT-UHFFFAOYSA-N 294.358 2.090 30 40 CEEB O=c1c2ccccc2nc(O)n1N=C/C=C/c1ccco1 409349384 QPHZUSCMPNNANE-WLKZSJHPSA-N 281.271 2.242 30 40 CEEB C#CCOc1cccc(CNC(=O)c2ccncc2F)c1 95400448 XNUUUHCQEWGETN-UHFFFAOYSA-N 284.290 2.163 30 40 CEEB C=CCC[C@H](O)CN(C)C1CCN(C(C)C)CC1 95966194 VSQSUYOFOSFJTE-HNNXBMFYSA-N 254.418 2.118 30 40 CEEB Cn1cc(C#N)cc1C(=O)OCCc1ccccc1[N+](=O)[O-] 89754988 KNLHXTZWGASUQS-UHFFFAOYSA-N 299.286 2.204 30 40 CEEB C=CCOc1cccc(NS(=O)(=O)c2ccccn2)c1 96492892 KPAPSWGGXNVBQQ-UHFFFAOYSA-N 290.344 2.447 30 40 CEEB C=CCNC(=O)N(C[C@@H](O)c1ccccc1)C1CC1 96450124 QUJFHILTNUEPDA-CQSZACIVSA-N 260.337 2.080 30 40 CEEB N#Cc1c(F)ccc(I)c1F 95803121 SRRKQKUNLYGYPU-UHFFFAOYSA-N 265.000 2.441 30 40 CEEB O=C(NC(=O)c1ccccc1)O[C@@H]1CCC[C@H]1S 4706537 DJHXJAOLUCERPV-GHMZBOCLSA-N 265.334 2.404 30 40 CEEB CN(C)c1ccc(/C(N)=N/OCc2ccccc2C#N)cc1 83854247 PCNPYVLYOCIDNC-UHFFFAOYSA-N 294.358 2.461 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]21 105298271 HPCDIHLTINGUQN-MNMWUEGESA-N 288.372 2.074 30 40 CEEB Cn1c(N/N=C/c2ccc(O)cc2O)nc2ccccc21 5072503 UIEUMFIFKPGHME-CXUHLZMHSA-N 282.303 2.431 30 40 CEEB N#Cc1cccnc1NCC(=O)N1CCc2sccc2C1 65585198 LAZIGWQCYUFZIU-UHFFFAOYSA-N 298.371 2.012 30 40 CEEB COc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N 19802540 WUQPDJKJAFDYFW-UHFFFAOYSA-N 264.288 2.391 30 40 CEEB CC(C)(C#N)NS(=O)(=O)c1ccc(Cl)cc1F 95939292 HJBUFZAEHLJSPW-UHFFFAOYSA-N 276.720 2.060 30 40 CEEB COCC#CCNc1cc(C(=O)OC)ccc1OC(C)C 95992781 HYABNUOLWPJJSN-UHFFFAOYSA-N 291.347 2.322 30 40 CEEB O=C1CSC(=S)N1/N=C\c1ccc(O)c(Cl)c1 409351278 SZBIDVPKIFWMRD-QCDXTXTGSA-N 286.765 2.240 30 40 CEEB COC(=O)CCCn1c(C#N)cc(Br)c1C 78405598 MDBLJIJTXRFATR-UHFFFAOYSA-N 285.141 2.384 30 40 CEEB NC(=S)N/N=C/c1c(Cl)ccc([N+](=O)[O-])c1Cl 38825069 HXHJBCSLFGZBIK-KGVSQERTSA-N 293.135 2.069 30 40 CEEB C[C@@H](CCc1cccc(F)c1)/C(O)=N/S(C)(=O)=O 96441798 HEWMRJKEKGCTFL-VIFPVBQESA-N 273.329 2.311 30 40 CEEB C[C@H](CCc1cccc(F)c1)/C(O)=N/S(C)(=O)=O 96441799 HEWMRJKEKGCTFL-SECBINFHSA-N 273.329 2.311 30 40 CEEB C=CCN1CC(=O)N([C@@H]2CCc3c(C)cccc32)C1=O 761255117 LKCGMRHZRBFXFD-CQSZACIVSA-N 270.332 2.433 30 40 CEEB COc1cc(C(=O)O[C@H](C)C#N)cc(Cl)c1OC 5429788 NWFAAAPIMNWVSC-SSDOTTSWSA-N 269.684 2.426 30 40 CEEB O/N=C/c1cc(Cc2ccc(O)c(/C=N/O)c2)ccc1O 5943834 LHTGKOLBDGOMKL-GONBZBRSSA-N 286.287 2.305 30 40 CEEB O=[N+]([O-])N/C(=N\CCNc1ccccc1)Nc1ccccc1 1742056 DAKZXVATOQAIDY-UHFFFAOYSA-N 299.334 2.348 30 40 CEEB C=CCNC(=O)CN1C(=O)c2cccc3cccc1c23 4569255 BMAKAQCBYBDPNX-UHFFFAOYSA-N 266.300 2.102 30 40 CEEB Cc1nn(C)cc1/C=C/C(=O)c1ccc2c(c1)OCO2 41181197 ZTCUUORPOAKQCY-HWKANZROSA-N 270.288 2.353 30 40 CEEB N#Cc1ccc(C(=O)NCCCN2CCCCCC2=O)cc1 32732113 UDADWYPHQOLEHI-UHFFFAOYSA-N 299.374 2.081 30 40 CEEB COc1ccc(NC(=O)[C@H](C#N)Cc2cccnc2)cc1 419749 LKHRXHCJDIHCDR-ZDUSSCGKSA-N 281.315 2.411 30 40 CEEB COc1ccc(OC)c(/C=C\C(=O)c2cnn(C)c2)c1 12357691 GBCSVSRTWYKCKJ-XQRVVYSFSA-N 272.304 2.333 30 40 CEEB N#Cc1cc(Br)c(-c2ccccn2)nc1O 22995885 HNKLDJWXEIJIEJ-UHFFFAOYSA-N 276.093 2.483 30 40 CEEB Cc1cc2c(cc1C)C(=O)C(Br)=C(N)C2=O 100486198 OFXADVAHRDVEEM-UHFFFAOYSA-N 280.121 2.248 30 40 CEEB C#CCCCCN1C(=O)N[C@@H](c2ccccc2)C1=O 95992577 CBLBZSWPIBDFRG-ZDUSSCGKSA-N 256.305 2.083 30 40 CEEB C=CCN(Cc1cccs1)C(=O)c1ccnn1C 63501939 YDXSKOKTPIPJHA-UHFFFAOYSA-N 261.350 2.310 30 40 CEEB CCN(CC)CC(=O)N[C@H](C#N)c1ccccc1C 66405585 NZTSJSRMGRQVTA-CQSZACIVSA-N 259.353 2.018 30 40 CEEB CCN(CCO)Cc1ccc(C#N)cc1Br 97047138 MRNCBTMLZSESQS-UHFFFAOYSA-N 283.169 2.135 30 40 CEEB Cn1ncc2c1CC/C(=C\c1ccc(O)cc1)C2=O 89745421 ADNIJJBYUSAWGW-DHZHZOJOSA-N 254.289 2.338 30 40 CEEB C#CCOC(=O)c1cc(NC)ccc1N1CCCC1 226278470 TVGSUJLTLZJJBS-UHFFFAOYSA-N 258.321 2.119 30 40 CEEB Cc1nn(C)c(C)c1CCC/N=C(\N)N1CCCCCC1 91537516 YCFTXLXGTWASOQ-UHFFFAOYSA-N 291.443 2.160 30 40 CEEB Cc1cc(CN(C)C(=O)c2cccc(C#N)c2)no1 31115697 XQLIIKCMBHHCAH-UHFFFAOYSA-N 255.277 2.127 30 40 CEEB COc1cc(B2OC(C)(C)C(C)(C)O2)c2cc[nH]c2c1 204077681 CULPWHYXWHMDHC-UHFFFAOYSA-N 273.141 2.476 30 40 CEEB CCCCCC/C(C)=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1 4380942 TVXRWNAUYRRHFW-KXUVPBGPSA-N 299.396 2.395 30 40 CEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\c1ccc(O)cc1 6615321 OVGINOXZDDERMH-UHFFFAOYSA-N 283.243 2.373 30 40 CEEB C=CCN1C(=O)N=C(O)/C(=C/c2ccc(OC)cc2)C1=O 1288685 PSGJKWDJYGZSES-XFXZXTDPSA-N 286.287 2.183 30 40 CEEB CCCN1C(=O)/C(=C\c2ccc(C#N)cc2)NC1=S 10277357 BLKFKXWKQNHTHQ-XYOKQWHBSA-N 271.345 2.026 30 40 CEEB C#CCNC(=O)COc1cc(Cl)ccc1Cl 7481410 ZUBFEMPQBDHKSI-UHFFFAOYSA-N 258.104 2.122 30 40 CEEB COc1cccc(/C=N/Nc2nc3ccccc3c(=O)[nH]2)c1 39370618 LRSIIYOZKMFDPQ-LICLKQGHSA-N 294.314 2.378 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](C#N)[C@@H]1c1cccc(Cl)c1 218511209 WHHYXALUSQBULA-WOPDTQHZSA-N 269.753 2.380 30 40 CEEB CCOC(=O)c1cnn(-c2ccc(C)cc2)c1C#N 34152902 QNLWYPHPPPTTNM-UHFFFAOYSA-N 255.277 2.229 30 40 CEEB C[C@@H](O)[C@@H](C)Sc1ccc(C#N)cc1[N+](=O)[O-] 96429815 WBVKSKNZRULSQX-HTQZYQBOSA-N 252.295 2.328 30 40 CEEB COC[C@H]1CN(Cc2cccc(C#N)c2)Cc2nccn2C1 96187748 XCQNRJIIISLLCP-INIZCTEOSA-N 296.374 2.033 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1 96184328 VBKCOYIXGRYNJK-DLBZAZTESA-N 267.376 2.393 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccccc1)C2 253376694 URIQCWRPGITVQK-CFVMTHIKSA-N 293.388 2.041 30 40 CEEB N#CC1(NC(=O)c2cc(F)cc3cccnc23)CC1 96489106 LFKWRAQIEYGCKM-UHFFFAOYSA-N 255.252 2.160 30 40 CEEB N#Cc1ccc(N2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 16524383 GJRMWJJHBXNJQD-UHFFFAOYSA-N 293.238 2.267 30 40 CEEB N#Cc1ccccc1NS(=O)(=O)c1ccccc1F 6368814 RGRDJURLIIJQHF-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB C[C@@H]1CCNC[C@@H]1Nc1ncc(C#N)cc1Cl 577714318 JNJUOWWMEZBLFW-KCJUWKMLSA-N 250.733 2.017 30 40 CEEB C#CCNC(=O)NCc1ccc(Cl)cc1Cl 32862751 PJMRONPZISUWPG-UHFFFAOYSA-N 257.120 2.426 30 40 CEEB C[C@@H]1CCc2c(/C(O)=N/S(C)(=O)=O)csc2C1 77943307 FUNXOAAUHUGMJA-SSDOTTSWSA-N 273.379 2.137 30 40 CEEB Cc1ccc2c(c1)c(=O)c1c3n2CCN(C[C@H]2CO2)[C@@H]3CC1 12436647 CTEDKPDANDUHQL-BLLLJJGKSA-N 296.370 2.012 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)Nc1cccc(OCC(F)F)n1 97143272 WEVVQFCDGCRGSV-VIFPVBQESA-N 298.293 2.491 30 40 CEEB C=CCNC(=O)CN(C1CC1)[C@H]1CCc2ccccc21 58244851 ZMNFQPMPHYRYBB-INIZCTEOSA-N 270.376 2.441 30 40 CEEB CCc1c(C)c(C#N)c2[nH]c3cc([N+](=O)[O-])ccc3n2c1=O 100930944 AIVPLNKQBSJBMV-UHFFFAOYSA-N 296.286 2.432 30 40 CEEB C=CCCC[C@H](C)NS(=O)(=O)c1ccc(N)cc1 97376011 LCISQQTZOYMMLY-NSHDSACASA-N 268.382 2.292 30 40 CEEB COc1cccc(CN(C)C/C(O)=N/c2nncs2)c1 48545607 TTYUWVNPWDCWSR-UHFFFAOYSA-N 292.364 2.267 30 40 CEEB C[C@@H]([C@@H](C)NCc1ccc(C#N)cc1)n1cccn1 69372024 IYADGOVPLUHCAC-OLZOCXBDSA-N 254.337 2.494 30 40 CEEB Cc1n[nH]c([C@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1 76048319 DYMWRQLDYJLVOJ-XHDPSFHLSA-N 297.362 2.119 30 40 CEEB C=C(C)[C@@H]1CC=C(COC(=O)[C@H]2COCCO2)CC1 80408291 UUACGIIKZUXKMX-ZIAGYGMSSA-N 266.337 2.248 30 40 CEEB CN(c1ccnc(C#N)c1)[C@H]1CCO[C@@H]1c1cccnc1 333531856 YGORSUSKFKMGHV-JKSUJKDBSA-N 280.331 2.315 30 40 CEEB C=CCOC[C@H]1CN(Cc2ccoc2)Cc2ccnn2C1 96059221 BXPTWANXDRQQQT-HNNXBMFYSA-N 287.363 2.311 30 40 CEEB O=C(O)/C(Br)=C\C(=O)c1ccccc1 1712235 QEBVLSYVLCYHMZ-SOFGYWHQSA-N 255.067 2.233 30 40 CEEB C[C@H](Oc1ccccc1C#N)C(=O)N(C)c1nccs1 40516317 PYCHYOYZHDXFHI-JTQLQIEISA-N 287.344 2.445 30 40 CEEB COc1cccc(/C=N/c2ccccc2C(N)=O)c1O 297707 ZPHMSXGIXZGSQZ-RQZCQDPDSA-N 270.288 2.250 30 40 CEEB C[C@H]1CN(CCOc2ccc(C#N)cc2)[C@H](C)CO1 35216158 YWCNYWFCAPZMHV-OLZOCXBDSA-N 260.337 2.046 30 40 CEEB O=C1/C(=N\Nc2ccccc2)C=NN1c1ccccc1 104185951 IYYHLKVNXUFYRS-JXAWBTAJSA-N 264.288 2.487 30 40 CEEB C=CCNC(=O)N(Cc1cccc(O)c1)CC1CC1 72289587 WZPGYICXQZKIDS-UHFFFAOYSA-N 260.337 2.500 30 40 CEEB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC#N)C1=O 3572834 VDNMRIVUYKBWON-LBPRGKRZSA-N 298.129 2.284 30 40 CEEB C[C@H](C/C(O)=N/S(=O)(=O)N1CCCCC1)C1CC1 49135661 IHENCCNJEVNUQK-SNVBAGLBSA-N 274.386 2.110 30 40 CEEB N#Cc1ccccc1CN1CCN(c2ccccn2)CC1 19471742 JVVPYGPAKVIKOM-UHFFFAOYSA-N 278.359 2.275 30 40 CEEB C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCC(=O)N1 65610732 IONGUCIZNOJUGW-SNVBAGLBSA-N 298.795 2.195 30 40 CEEB COCCNc1oc(-c2ccccc2OC)nc1C#N 16779450 ZSQRRZPJYDRGSH-UHFFFAOYSA-N 273.292 2.280 30 40 CEEB N#Cc1ccc(CN(CCCO)CC(F)(F)F)cc1 69705566 CHLGJNDIBFIHFM-UHFFFAOYSA-N 272.270 2.305 30 40 CEEB C#CCNC(=O)[C@H](OC1CCCC1)c1ccccc1 69816967 YRWRWMHLXBNHLE-OAHLLOKOSA-N 257.333 2.436 30 40 CEEB CC(C)c1cccc(S(=O)(=O)NC2(C#N)CC2)c1 89893477 OVJUPRVJYZZHLM-UHFFFAOYSA-N 264.350 2.144 30 40 CEEB N#CCC[C@H](C#N)CN1CCc2ccc([N+](=O)[O-])cc2C1 89807678 MJMAPTYRCRXRFH-GFCCVEGCSA-N 284.319 2.396 30 40 CEEB C#CCOc1ccc(/C=C2/SC(=O)N(CC#C)C2=O)cc1 408917174 OGJHGCRQNDTCOH-SDNWHVSQSA-N 297.335 2.368 30 40 CEEB CO[C@@H](C)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1 189389018 GUOSOIYJBDBYIK-QMMMGPOBSA-N 291.273 2.347 30 40 CEEB CC#CCNc1cc(Cl)ccc1CS(C)(=O)=O 96493595 KWSDCSGWBWNJEM-UHFFFAOYSA-N 271.769 2.320 30 40 CEEB CN(CC#N)C(=O)c1cccnc1SC(F)(F)F 72072166 GLOMPDOXVKLKEI-UHFFFAOYSA-N 275.255 2.289 30 40 CEEB C=CCCn1nc(C)c(S(=O)(=O)N(CC)C2CC2)c1C 77239146 YPOBOEZNXOILEK-UHFFFAOYSA-N 297.424 2.249 30 40 CEEB CN(C)c1cc[n+](C2=C(O)c3ccccc3C2=O)cc1 5509182 ASSAVYTVNJIZDB-UHFFFAOYSA-O 267.308 2.120 30 40 CEEB COc1ccc(OC)c(C(=O)/C=C\c2ccnn2C)c1 17007063 MATMLWSFAZNKBV-XQRVVYSFSA-N 272.304 2.333 30 40 CEEB C[C@@](O)(C#CCN1CCCCC1)[C@H]1C[C@@H]2C=C[C@@H]1C2 169678579 YBFNITOTPFSZHY-WCXIOVBPSA-N 259.393 2.439 30 40 CEEB N#Cc1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102232476 QSSVVZABEMEAEW-ZNIXKSQXSA-N 282.299 2.020 30 40 CEEB CCN(C)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 328578026 KFYKGWBIUGJTLE-UHFFFAOYSA-N 289.184 2.078 30 40 CEEB COc1ccc([C@H]2NC(=S)NC3=C2C(=O)CCC3)cc1 6646734 UCUZGKFUHBYNMG-CQSZACIVSA-N 288.372 2.221 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1cccnc1 100835242 FSLWMCFTWZLPQU-XFXZXTDPSA-N 266.256 2.179 30 40 CEEB CN1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1 544752 RCDBCIGJGWTHMK-UHFFFAOYSA-N 286.310 2.104 30 40 CEEB c1cnc(NN=C2CCN(C3CCCC3)CC2)nc1 54882141 ZGMGHGGFFAXJBR-UHFFFAOYSA-N 259.357 2.283 30 40 CEEB C=CCNC1=C(Cl)C(=O)N(c2ccccc2Cl)C1=O 1747657 JRKISWFKXRQLLL-UHFFFAOYSA-N 297.141 2.439 30 40 CEEB C#CCN1CCN(C(=O)C[C@@H](C)CCc2ccccc2)CC1 95389964 PIEJMFPBNVVKFL-KRWDZBQOSA-N 298.430 2.423 30 40 CEEB N#Cc1ccnc(N2CCN(C(=O)CC3CCCC3)CC2)c1 12729319 WDKUKJOWCXJUHD-UHFFFAOYSA-N 298.390 2.182 30 40 CEEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(SC)cc2)C1=O 3431954 SIZSVAFVUAFAMB-UWZYDCLUSA-N 291.376 2.463 30 40 CEEB N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c([N+](=O)[O-])c1 9367880 XPRPKOIHGXKBLK-UHFFFAOYSA-N 295.258 2.380 30 40 CEEB N#C[C@H]1[C@@H](c2ccccc2)c2ccc(O)cc2O[C@H]1N 27833756 URXDGEGAJVLZDG-CWRNSKLLSA-N 266.300 2.341 30 40 CEEB C[C@@]1(CO)CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145276 PQIYDEWYHZWWJE-CQSZACIVSA-N 275.308 2.065 30 40 CEEB C#CCN(CC1CC1)C(=O)c1cc(OC)c(OC)cc1F 95435391 VFKZUDROLVKQPF-UHFFFAOYSA-N 291.322 2.328 30 40 CEEB Cc1c(O)ccc(/C=N\Nc2ncccc2[N+](=O)[O-])c1O 20027284 OXQVIYPYBCNQNB-CHHVJCJISA-N 288.263 2.155 30 40 CEEB Cc1ncc(/C=N/NC(=S)Nc2ccccc2)cn1 217039675 OGBMQTCJHKMKQS-CXUHLZMHSA-N 271.349 2.106 30 40 CEEB C[C@H]1NOC(=O)[C@H]1/N=N/c1ccccc1Br 73311485 IWOPRWHVJRLWBC-PFDFUCPSSA-N 284.113 2.351 30 40 CEEB CN(/C(N)=N/C1CC(c2cccc(F)c2)C1)C1CC1 195559363 JODGMLWPHGMBHP-UHFFFAOYSA-N 261.344 2.481 30 40 CEEB N#Cc1ccc(Cn2ccnc2C#N)c(Br)c1 97232442 OPGVCRNNNDYQMK-UHFFFAOYSA-N 287.120 2.437 30 40 CEEB COc1c(I)cccc1C#N 238417693 DGVRRARNLZJLGE-UHFFFAOYSA-N 259.046 2.171 30 40 CEEB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccccc2C#N)C1 7310356 UMZHFAXGUVGLCM-RYUDHWBXSA-N 278.377 2.225 30 40 CEEB N#Cc1ccc(CN(CCC(N)=O)Cc2ccccc2)cc1 27388255 SDYYIYNTNADWNG-UHFFFAOYSA-N 293.370 2.436 30 40 CEEB COc1cc(/C=N/c2ccccc2C(N)=O)ccc1O 297100 KAJNGEWUDFIMHG-RQZCQDPDSA-N 270.288 2.250 30 40 CEEB C=CCNC(=O)[C@@H]1[C@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21 100228487 CJBCAQJVFULGGD-GMLZMKKNSA-N 297.354 2.349 30 40 CEEB CC(C)OC(=O)CS[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965159 NFMSERTWXYGWPK-SPNDVORPSA-N 257.355 2.300 30 40 CEEB COc1ccccc1[C@@H](O)CNCc1ccc(C#N)cc1 58264078 RPGQMIDXSOFWTK-INIZCTEOSA-N 282.343 2.390 30 40 CEEB N/C(=N\C(=S)Nc1ccccc1)N1CCCCC1 39153148 BMLGVBIBNHEINP-UHFFFAOYSA-N 262.382 2.184 30 40 CEEB CCC[C@@H](C#N)NC(=O)c1ccn(-c2ccc(OC)cc2)n1 65592260 ZEEQWKYHJLIMPQ-LBPRGKRZSA-N 298.346 2.303 30 40 CEEB Cc1noc(C)c1[C@@H](C)C(=O)N(C)C1(C#N)CCC1 65611043 RJQBVSATHARUBS-SECBINFHSA-N 261.325 2.300 30 40 CEEB N#Cc1ccc(NCc2ccc(O)c(O)c2)c([N+](=O)[O-])c1 72285326 GVVHONIJZOGBDG-UHFFFAOYSA-N 285.259 2.490 30 40 CEEB C#CCCCCC(=O)Nc1cc2c(=O)[nH]cnc2cc1F 97101416 REWRDNOQHPTRBF-UHFFFAOYSA-N 287.294 2.194 30 40 CEEB C[C@H](NCCOc1ccc(C#N)cc1)[C@H](C)n1cccn1 69899282 PUSWPPMAJGZZBJ-KBPBESRZSA-N 284.363 2.373 30 40 CEEB N#CCCN(C(=O)C1CCCCC1)C1CCOCC1 71889098 ZIMIQONXNCMUPR-UHFFFAOYSA-N 264.369 2.488 30 40 CEEB CN(CC#N)S(=O)(=O)c1ccccc1C(C)(C)C 95995636 GFWOYWZQZCXEKK-UHFFFAOYSA-N 266.366 2.128 30 40 CEEB N#CCCNN1C(=O)/C(=C/c2ccccc2)SC1=S 36613174 TUVFIRXGTWJNOB-LUAWRHEFSA-N 289.385 2.306 30 40 CEEB C=CCN1CCC(NC(=O)Cc2cccs2)CC1 96182314 NBYVDRFUKHFPLZ-UHFFFAOYSA-N 264.394 2.057 30 40 CEEB N#Cc1cccc(NC(=O)N2CCC[C@@H](c3nc[nH]n3)C2)c1 96453050 NTEHKGMXZDLGEB-GFCCVEGCSA-N 296.334 2.088 30 40 CEEB C=C(C)CN1CCC(NC(=O)NCC(C)(C)SC)CC1 76086966 KERMVCRFDPIYMN-UHFFFAOYSA-N 299.484 2.468 30 40 CEEB C=CCNC(=O)Nc1ccc(C)c(O[C@H]2CCOC2)c1 78785667 CRMBCSHLYHLAPU-ZDUSSCGKSA-N 276.336 2.470 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1 15223527 BRDPNLKTJYXCLI-NEBZKDRISA-N 278.311 2.260 30 40 CEEB C=CC1CCN(C(=O)NO[C@@H]2CCCCO2)CC1 166884640 TZDHJZKSIMUIAI-GFCCVEGCSA-N 254.330 2.052 30 40 CEEB C=CCNC(=O)N1CCCN(c2ccc(OC)cc2)CC1 56359421 PCXOQFMLTFOARI-UHFFFAOYSA-N 289.379 2.103 30 40 CEEB CCC/C(=N/N1CCOCC1)c1cccc([N+](=O)[O-])c1 58800466 PKFBDADBOQQUIU-PFONDFGASA-N 277.324 2.431 30 40 CEEB N#CC1(NC(=O)COc2ccc(C(F)(F)F)cc2)CC1 69737413 IDJVQVBXDMTOBN-UHFFFAOYSA-N 284.237 2.257 30 40 CEEB CC(C)N(CCOc1cccc(C#N)c1)C[C@@H](C)O 69869817 DYAXVLAKHUOASG-CYBMUJFWSA-N 262.353 2.028 30 40 CEEB C=C(Br)CN[C@H](C)c1nnc2ccccn12 97111413 BKOVNXSPYIHOFO-SECBINFHSA-N 281.157 2.289 30 40 CEEB CC1(CNc2ccc(S(N)(=O)=O)cc2C#N)CCCC1 84673370 WORQFDCWTRMZPD-UHFFFAOYSA-N 293.392 2.198 30 40 CEEB C/C(O)=N/S(=O)(=O)Cc1ccc(Br)cc1 89962754 NQDIBWBYRYCQFR-UHFFFAOYSA-N 292.154 2.255 30 40 CEEB CC(C)=NNc1nnc2c(n1)c(C)nn2-c1ccccc1 68602662 LPZFCZBOKSTWLX-UHFFFAOYSA-N 281.323 2.327 30 40 CEEB N#CCC[C@H](C#N)CN1CCN(c2ccccc2)CC1 32514628 XDEQXRYBMZXYAM-OAHLLOKOSA-N 268.364 2.252 30 40 CEEB C=CCNC(=O)NC(=O)[C@H](C)Sc1ccoc1C 131558969 LLTJGAUAXQHQAB-VIFPVBQESA-N 268.338 2.080 30 40 CEEB COc1cccc(-c2ccnc(O)c2C#N)c1OC 256049756 BHMKLXCPPLCXBU-UHFFFAOYSA-N 256.261 2.343 30 40 CEEB C/C(=C\C(=O)C(F)(F)F)NCC(=O)c1ccccc1 100095390 IFFBNQVEORJUEJ-VQHVLOKHSA-N 271.238 2.494 30 40 CEEB CCc1nnsc1C(=O)N(C)Cc1ccc(C#N)cc1 32618198 AKGLEYPISYVJQL-UHFFFAOYSA-N 286.360 2.244 30 40 CEEB Cc1oc(NC(=O)CN(C)Cc2ccco2)c(C#N)c1C 22240948 GPFMWZNQEHNLEL-UHFFFAOYSA-N 287.319 2.432 30 40 CEEB Cc1ccc([C@@H]2[C@@H]3CCC(=O)C=C3CN2C=O)cc1O 1714076 FUUBBTMQJIYSGB-GDBMZVCRSA-N 271.316 2.119 30 40 CEEB C#CCOCNC(=S)Nc1ccc(Br)cc1 2145531 AMWFVMYJRJSXQU-UHFFFAOYSA-N 299.193 2.343 30 40 CEEB CCN1C(=O)/C(=N/Nc2cccc(F)c2)SC1=S 103469260 APYVBUOJCMOBKU-ZROIWOOFSA-N 283.353 2.431 30 40 CEEB CCOc1ccc(N/C=C2\C(=O)C=C(C)OC2=O)cc1 102987511 NSFRSONACSAWJF-UKTHLTGXSA-N 273.288 2.411 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)COc1ccccc1OC 58344122 QNNJMACXNQXVBR-GFCCVEGCSA-N 276.336 2.082 30 40 CEEB CN(Cc1ccc(C#N)cc1)[C@H](C(N)=O)c1ccccc1 46529090 WLKZBYPOXBOKAO-INIZCTEOSA-N 279.343 2.217 30 40 CEEB N#Cc1c(F)cccc1NCc1cccnc1-n1cncn1 69380040 AHPFHKURMDBGMF-UHFFFAOYSA-N 294.293 2.285 30 40 CEEB CN(CC#N)C(=O)CCSc1ccccc1F 69515151 QPAFHIPEXVWUNQ-UHFFFAOYSA-N 252.314 2.290 30 40 CEEB CCCn1c(SCc2cccc(C#N)c2)n[nH]c1=O 8734205 VHXMAYKDSSNDAW-UHFFFAOYSA-N 274.349 2.145 30 40 CEEB N#Cc1csc(CN2CCN(Cc3cccnc3)CC2)c1 97113601 YGERUVXCDANXCR-UHFFFAOYSA-N 298.415 2.333 30 40 CEEB C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2 85562300 LQKOTGTWBANJBS-UHFFFAOYSA-N 299.337 2.303 30 40 CEEB C=CCN1C(=O)CCC12CCN(C(=O)c1ccco1)CC2 96228091 IJOORIZLNWKSDM-UHFFFAOYSA-N 288.347 2.063 30 40 CEEB CCCCOC(=O)C[C@@H](S)C(=O)OCCCC 4706568 CEAVWKAXWLZMFB-SNVBAGLBSA-N 262.371 2.362 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OCC#N)cc1 8164232 OVNOKQRIBBJPOH-OQLLNIDSSA-N 287.348 2.288 30 40 CEEB CC(C)=C/C(C)=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 4523314 KYVRWYPXDJKFRK-RAXLEYEMSA-N 297.336 2.215 30 40 CEEB C#Cc1cccc(N[C@@H](C(N)=O)c2ccccc2)c1 40062414 LKGZGZJIMHJSMZ-OAHLLOKOSA-N 250.301 2.306 30 40 CEEB COc1ccc2cc(C(=O)N(C)CCC#N)[nH]c2c1 5267159 FFMGIWMKVSQPSL-UHFFFAOYSA-N 257.293 2.162 30 40 CEEB C=C(C)CN1CCCN(c2ncccc2C#N)CC1 71824877 CZCREUARYODLPD-UHFFFAOYSA-N 256.353 2.041 30 40 CEEB C/C=C(C)/C(O)=N/S(=O)(=O)c1c(CC)nn(C)c1CC 89986902 VCXMCDFGJKOIIN-RMKNXTFCSA-N 299.396 2.156 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1C[C@@H](C)C[C@@H](C)C1 35074977 CAFOVVIQRMNLMA-ZNMIVQPWSA-N 267.413 2.144 30 40 CEEB Cc1nn(-c2ccc(Cl)cc2F)c(N)c1C#N 604941603 UMTZTNUFAHUYPZ-UHFFFAOYSA-N 250.664 2.427 30 40 CEEB CC[C@H](C#N)NC(=O)c1nc(SC)n2ccccc12 69558495 IUUQZSJLRWMJHL-SECBINFHSA-N 274.349 2.088 30 40 CEEB C=CCOc1ccc(CO)cc1I 8727824 UGAAANWVOAFOCL-UHFFFAOYSA-N 290.100 2.348 30 40 CEEB Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1 44976864 QUVDQJMIWJAMAF-UHFFFAOYSA-N 273.365 2.366 30 40 CEEB N#Cc1c(Cl)nsc1N1CCC2(CC1)OCCO2 48557121 PGIHUXMUNQMRCO-UHFFFAOYSA-N 285.756 2.011 30 40 CEEB CC1=C[C@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 4184514 IQEPDWNNDXWUOP-XHSDSOJGSA-N 296.431 2.245 30 40 CEEB C=C[C@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCCCO 14616227 MLGPZCOVWKAPPH-UMYNOAJGSA-N 290.403 2.180 30 40 CEEB biogenic N#Cc1cccnc1SCC(=O)NC1CCCC1 7051534 TWILEWNVQLGETG-UHFFFAOYSA-N 261.350 2.104 30 40 CEEB C=C(Br)Cn1nc(C(C)(C)C)ccc1=O 69878673 DMLNDGLBDCEIQX-UHFFFAOYSA-N 271.158 2.449 30 40 CEEB C#CCNC(=O)N[C@H](c1ccc(OC)cc1)C(C)C 9977486 DCEHPKSJMLFNPF-AWEZNQCLSA-N 260.337 2.325 30 40 CEEB Cc1c(F)ccc(B2OC(C)(C)C(C)(C)O2)c1O 299738108 JVGCWIXVSBQCFG-UHFFFAOYSA-N 252.094 2.139 30 40 CEEB CC/C(O)=N\S(=O)(=O)c1ccc(/N=N/N(C)C)cc1 12726092 JIXMZDXFRCRQAC-WYMLVPIESA-N 284.341 2.302 30 40 CEEB N#Cc1ccc(Nc2ncnc3c2CC[C@H]3O)cc1 3777829 YKTSVZRWKHWINV-GFCCVEGCSA-N 252.277 2.071 30 40 CEEB in-vitro N#CCOc1ccc(NC(=O)c2ccncc2)cc1 23150448 QOWPGLFVRQNYHZ-UHFFFAOYSA-N 253.261 2.236 30 40 CEEB C[C@@]12C[C@H](c3ccccc3)[C@](C#N)(C(=N)O1)C2(C#N)C#N 100077794 OATZXJNYPKTOEB-IVMMDQJWSA-N 276.299 2.484 30 40 CEEB CC/N=C(/NCCCOC)NCc1ccc(F)cc1F 78751957 BQYXFGNEWRKQGW-UHFFFAOYSA-N 285.338 2.056 30 40 CEEB N#Cc1ccccc1COC(=O)c1ccccc1N 6971836 IMTLXRUGHXBPDV-UHFFFAOYSA-N 252.273 2.497 30 40 CEEB O=[N+]([O-])c1cc2c(cc1/C=N\N=C\c1ccco1)OCO2 8637374 NVEJCPWPUPYQAE-GEMWTQJRSA-N 287.231 2.370 30 40 CEEB Cn1cnnc1S[C@@H]1CCCCCC/C1=N/O 100938994 RDMYJQHCNHFFNM-AHEVQNHNSA-N 254.359 2.460 30 40 CEEB N#C[C@@H]1[C@@H](C#N)N2CCCN2[C@@H]1c1ccc(Cl)cc1 19172051 QAAHEEMRGUMKBO-MGPQQGTHSA-N 272.739 2.349 30 40 CEEB C#CCNC(=O)CCc1ccc(-c2ccccc2)[nH]1 71185207 FVAGCXMNBQIIAD-UHFFFAOYSA-N 252.317 2.364 30 40 CEEB C[C@@H](Sc1ncccn1)C(=O)NC1(C#N)CCCCC1 6913287 VWMDOSKRIFDWHR-LLVKDONJSA-N 290.392 2.300 30 40 CEEB N#Cc1ccccc1Cn1cnc2cc(F)ccc2c1=O 8506945 HPAGTKAVBMDMCB-UHFFFAOYSA-N 279.274 2.456 30 40 CEEB Cc1ccc([C@@H]2CCCN2S(=O)(=O)CCCC#N)o1 72286625 PTBOBDVSIQABJO-LBPRGKRZSA-N 282.365 2.359 30 40 CEEB O=c1[nH]c(N/N=C/c2cccc(O)c2)nc2ccccc12 39370585 QSPFSJIRFNNPRX-CXUHLZMHSA-N 280.287 2.075 30 40 CEEB O=C(O)c1cnn(CC(F)(F)C(F)(F)C(F)(F)F)c1 95094015 SGQBYGXMIIUTRA-UHFFFAOYSA-N 294.126 2.414 30 40 CEEB CN(C)c1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cc1 97447400 MKDLNXCTHMSDJE-ODLFYWEKSA-N 297.358 2.367 30 40 CEEB CCCN(CC#N)S(=O)(=O)c1ccc(OC(C)C)cc1 91053519 WCMOAFCHBXGGJU-UHFFFAOYSA-N 296.392 2.398 30 40 CEEB Cc1c(Cl)cnn1C[C@H](O)COc1ccc(C#N)cc1 95974780 FRPWFSUFMWRYKJ-LBPRGKRZSA-N 291.738 2.157 30 40 CEEB CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(O)CC[C@@]2(C)O 13325745 IXQJBPRUTQTCMW-RBSFLKMASA-N 250.338 2.134 30 40 CEEB biogenic,in-vitro CCc1ccc(C(=O)/C=C\Sc2nnnn2C)cc1 16161469 WYLPETIYOHOGQM-HJWRWDBZSA-N 274.349 2.261 30 40 CEEB C=CCOc1ccc(CNC[C@@H](C)O)cc1OCC 6537900 BFUGMJSMSOWOSZ-GFCCVEGCSA-N 265.353 2.121 30 40 CEEB [N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] 104110685 SFAXANKELJNWSA-UHFFFAOYSA-N 254.118 2.353 30 40 CEEB CC(C)(C)C(/C=C1/Nc2ccccc2NC1=O)=N\N 100926837 IZULOQXELBXXHL-SAYABCIWSA-N 258.325 2.295 30 40 CEEB C=CCOc1ccc(CNCC(=O)N2CCCCC2)cc1 67672784 YPUVLCUXAGTMEM-UHFFFAOYSA-N 288.391 2.354 30 40 CEEB CC(C)(C)C/C(O)=N/S(=O)(=O)C[C@H]1CCCCO1 71892466 XUDQJLCEQLQHAA-SNVBAGLBSA-N 277.386 2.278 30 40 CEEB Cc1ccc(N2CCC[C@@H](Nc3ncccc3C#N)C2)nn1 69869942 AVFNMTRBDPEPED-CQSZACIVSA-N 294.362 2.133 30 40 CEEB C=CCn1c(SCC#N)nc2sccc2c1=O 32946315 LUQGCXDSSVHIMP-UHFFFAOYSA-N 263.347 2.260 30 40 CEEB Cc1nc2c(Nc3ccc(C#N)cc3)ncnc2[nH]1 46087797 RPFQMTDJRJPRNE-UHFFFAOYSA-N 250.265 2.277 30 40 CEEB N#Cc1c(F)cccc1N1CCC(C2OCCO2)CC1 69276436 QFQFIGABLHPFHC-UHFFFAOYSA-N 276.311 2.287 30 40 CEEB O/N=C/c1c(F)cccc1I 100475772 VRJTWDCPMCLSCY-ONNFQVAWSA-N 265.025 2.238 30 40 CEEB C/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N 3389883 SZTWTHCMMYIVAS-QLCVYAKKSA-N 258.277 2.005 30 40 CEEB N/N=C/C(=N\Nc1ccccc1)C(=O)c1cccs1 4489427 URLHBVZOVZMEJW-NZEDCCBKSA-N 272.333 2.343 30 40 CEEB CN(Cc1cccc(C#N)c1)[C@H](C(N)=O)c1ccccc1 26329057 HXIFWXLYLKQPDX-INIZCTEOSA-N 279.343 2.217 30 40 CEEB N#Cc1cccnc1NCc1ccnc(-n2cccn2)c1 36394865 BGEHRECFEOLBLX-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB CCc1ccc(NCC(=O)N(CCC#N)CCC#N)cc1 96969753 DJVHKBWKVSGNNK-UHFFFAOYSA-N 284.363 2.317 30 40 CEEB N#Cc1c(NCCC(=O)NC2CCCC2)nc2ccccn12 97082394 DABJZVURENROKI-UHFFFAOYSA-N 297.362 2.067 30 40 CEEB N#Cc1c(N)nc2c(c1-c1cccnc1)CCCC2 19806033 FQOGPQKLWQWPPK-UHFFFAOYSA-N 250.305 2.476 30 40 CEEB N#CC1(NC(=O)c2ccc(Cl)o2)CCSCC1 89799888 LBHOIFNLTBAJGP-UHFFFAOYSA-N 270.741 2.452 30 40 CEEB COc1cc2ccc(/C=N\NC(N)=S)cc2cc1OC 34834874 VSYMKCYFRIJUHM-PXNMLYILSA-N 289.360 2.024 30 40 CEEB O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)Cl 80443957 BLFUBCBUJHLGGX-REOHCLBHSA-N 296.547 2.072 30 40 CEEB CCOC(=O)N1CCC(C#N)(NC(=O)OC(C)(C)C)CC1 96102458 NLXHCXWBIZRMGW-UHFFFAOYSA-N 297.355 2.026 30 40 CEEB N#Cc1cccc(Cl)c1NCCCN1C(=O)CCC1=O 96429433 SXEKLFAGFSSSGT-UHFFFAOYSA-N 291.738 2.163 30 40 CEEB Cc1ccc(-n2c(O)cc(C)c(C#N)c2=O)c(C)c1 20031370 RJCFHXGUAOZUNU-UHFFFAOYSA-N 254.289 2.340 30 40 CEEB CC(=O)[C@H](c1ccccc1)C(C#N)(C#N)C(C#N)C#N 52652 JBXARIRBDYYREL-CQSZACIVSA-N 262.272 2.056 30 40 CEEB C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100629788 QIAUZMVDMHVOGB-GKRYARDASA-N 296.326 2.196 30 40 CEEB N/C(=N\OCC(=O)N1CCCCCCC1)C1CCCC1 77375776 OIEAPRDUMZDPIK-UHFFFAOYSA-N 281.400 2.258 30 40 CEEB CCOC(OCC)C(=O)[C@@H](C#N)c1ccc(C#N)cc1 2034986 PAXNKPDZFRJASY-ZDUSSCGKSA-N 272.304 2.134 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2c(O)ccc3ccccc23)n1 12566185 RSCIHAAMIYYCJP-RQZCQDPDSA-N 294.314 2.383 30 40 CEEB Cc1ccccc1-c1nc(C#N)c(NCCC(=O)O)o1 35672252 PZSZOIRLHUULFD-UHFFFAOYSA-N 271.276 2.408 30 40 CEEB CCn1nc(C)c(C(=O)/C=C/c2ccnn2C)c1C 58009940 URHQORJIFYYMHK-VOTSOKGWSA-N 258.325 2.149 30 40 CEEB COc1ccc(C(=O)N(CC#N)C2CC2)cc1OC(F)F 58342985 RBWUTKXPPLGAHG-UHFFFAOYSA-N 296.273 2.425 30 40 CEEB CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cnc2ccccc2c1 26779985 DLYOOCDTKNVEAY-OAHLLOKOSA-N 281.315 2.452 30 40 CEEB N#Cc1ccc(COc2cccc(-n3cnnn3)c2)c(F)c1 10903368 WYTFQBFLJFLQCD-UHFFFAOYSA-N 295.277 2.252 30 40 CEEB Cc1ccc(C2=[N+]([O-])[C@]3(CCCCC3=O)N(O)C2(C)C)o1 2379302 RIAGCESFLSGXGX-OAHLLOKOSA-N 292.335 2.210 30 40 CEEB CC1CCN(C(=O)c2ccc(NC(=O)CC#N)cc2)CC1 9254264 MGCZBBAGGWDEAG-UHFFFAOYSA-N 285.347 2.411 30 40 CEEB C#CCCCOC(=O)c1ccc2c(c1)OCCCO2 83812491 RJOWFWPPHTWUIU-UHFFFAOYSA-N 260.289 2.418 30 40 CEEB Cc1cc(C)nc([C@@H](C#N)C(=O)CCc2cscn2)n1 71905011 ITQHQMNEEDRPGI-LBPRGKRZSA-N 286.360 2.359 30 40 CEEB C/N=C(\O)CCN(C)/C(O)=N/c1cccc(C#N)c1 82067910 WMDDYIUZYQCQBA-UHFFFAOYSA-N 260.297 2.012 30 40 CEEB N#Cc1ccc(N[C@@H]2CCc3[nH]ncc3C2)c([N+](=O)[O-])c1 69631547 IUNWFGGDLAKDEQ-LLVKDONJSA-N 283.291 2.159 30 40 CEEB C/N=C(/N)NCCCc1ccc(Br)cc1F 95960026 SVMWNTBPJXLLQB-UHFFFAOYSA-N 288.164 2.055 30 40 CEEB C/N=C1/S/C(=C/c2ccc(OC)c(OC)c2)C(=O)N1C 408929815 OLKMPCKMFDPFRJ-CCQVQAEASA-N 292.360 2.236 30 40 CEEB Oc1c(Cl)cc(/C=N\n2cnnc2)cc1Cl 35189324 JBWLOGQUGFCCAH-BNNQUZSASA-N 257.080 2.173 30 40 CEEB C=CCn1c(CCCC)nnc1SCC(=O)OCC 36644155 UONUWZJVQGFWDD-UHFFFAOYSA-N 283.397 2.462 30 40 CEEB N#Cc1c(C2CC2)nn(Cc2ccccc2F)c1N 225840887 PTPSPXWYOZUTEQ-UHFFFAOYSA-N 256.284 2.402 30 40 CEEB C=CCCC(=O)N[C@@H]1CCN(CC2CCCC2)C1 81293489 KNVLHMZWYXNAGS-CQSZACIVSA-N 250.386 2.333 30 40 CEEB Cc1cc(-n2ncc(C#N)c2N)c(Cl)cc1F 149517155 SCSHUKNCTMQNSY-UHFFFAOYSA-N 250.664 2.427 30 40 CEEB COCCCC(=O)[C@H](C#N)c1nc2ccccc2o1 54736240 IPTQOGGYMJGSBO-JTQLQIEISA-N 258.277 2.431 30 40 CEEB C=C(CSc1nc(-c2ccccn2)n[nH]1)C(=O)OCC 97165103 ABWVDQAKEKVKAL-UHFFFAOYSA-N 290.348 2.078 30 40 CEEB O=C1NN=C(C(F)(F)F)/C1=N/Nc1ccc(Cl)cc1 13408030 PSSWRIDGMRAMKC-UHFFFAOYSA-N 290.632 2.156 30 40 CEEB CN(CCC#N)C(=O)COc1ccc(F)cc1Cl 36396764 GRWYXHVWMVIVFD-UHFFFAOYSA-N 270.691 2.230 30 40 CEEB Nc1cccc(S(=O)(=O)OC2CCCCC2)c1 20155358 NRNLUOYQMAJTHC-UHFFFAOYSA-N 255.339 2.307 30 40 CEEB C=CCNC(=O)Oc1cccc(NC(=O)OC)c1 1756329 ZWXHYAPWVKCAQI-UHFFFAOYSA-N 250.254 2.139 30 40 CEEB CCN(CC)/C(N)=N/Cc1cc2c(cc1OC)C[C@H](C)O2 97020269 NKXSFKSICCBEJS-NSHDSACASA-N 291.395 2.175 30 40 CEEB C#CCOc1c(Cl)cc(/C=C/C(=O)O)cc1OC 6627790 CFCUBJIJADGVEX-SNAWJCMRSA-N 266.680 2.458 30 40 CEEB CN/C(S)=N/N=C\c1ccc(OC(C)C)cc1 56687268 YCTRWPHBSYOBAE-ZSOIEALJSA-N 251.355 2.313 30 40 CEEB CCCCCCCSc1nnc2nc(O)cc(N)n12 1803477 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2.389 30 40 CEEB C[C@@H](OC(=O)c1cccn1C)C(=O)Nc1ccccc1C#N 3404202 OMKLQCLDDFRPHC-LLVKDONJSA-N 297.314 2.081 30 40 CEEB Cc1nc([C@@H]2CCCN(c3ncccc3C#N)C2)no1 72279211 DMHIUYIMBPENIZ-GFCCVEGCSA-N 269.308 2.029 30 40 CEEB C#CCNc1cccc(NS(=O)(=O)CCC)c1C 85274714 ZFWRZANEVTXWHQ-UHFFFAOYSA-N 266.366 2.192 30 40 CEEB CC[C@H](C)Oc1cc(C(=O)NC(C)(C)C#N)ccn1 95991421 KSDZOKSPZOUFEC-JTQLQIEISA-N 261.325 2.291 30 40 CEEB CC(C)c1cccc(Cn2cnc(C#N)c2C#N)n1 126551296 FMHYCFJROJNPSM-UHFFFAOYSA-N 251.293 2.193 30 40 CEEB N#Cc1c(F)cccc1NCC(=O)NCc1ccccc1 29627542 QCCULDOEWLNNFO-UHFFFAOYSA-N 283.306 2.426 30 40 CEEB CC(C)(C)[C@@H](O)CCNC(=O)c1cccc(C#N)c1 75157720 PGIAHIHCFOBKFV-ZDUSSCGKSA-N 260.337 2.085 30 40 CEEB CSc1ccccc1Cn1cnc(C#N)c1C#N 97379948 KHRRDJXXXPOBNX-UHFFFAOYSA-N 254.318 2.397 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(Cl)cc1 252516023 PHPAYVGZWZZPRF-IJLUTSLNSA-N 272.753 2.056 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)c2ccco2)c1 48505682 FJFJJSOEOQSALT-UHFFFAOYSA-N 265.290 2.282 30 40 CEEB CS(=O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)F 1565682961 QLQUHNCVKHEYID-UHFFFAOYSA-N 292.172 2.186 30 40 CEEB Cc1ccc(C(=O)n2c(C)cc(C)c(C#N)c2=O)cc1 15081037 FOYVRWWCZYUZFL-UHFFFAOYSA-N 266.300 2.334 30 40 CEEB N#CCN1CCC(c2cc(-c3ccco3)[nH]n2)CC1 20246983 APEZOYURPVWEKD-UHFFFAOYSA-N 256.309 2.373 30 40 CEEB Cc1nc(S)sc1CC(=O)N(C)[C@@H](C)CC#N 103442353 LTWLIHPULPMMMT-ZETCQYMHSA-N 269.395 2.043 30 40 CEEB Cc1cc(C)c2nc(SCC(N)=O)c(C#N)cc2c1 411097 XNOJXLOKJDHONA-UHFFFAOYSA-N 271.345 2.301 30 40 CEEB COC[C@@](C)(NC(=O)c1cc(C#N)c[nH]1)c1ccccc1 79972761 ZWFBGCJIOQSSPX-MRXNPFEDSA-N 283.331 2.178 30 40 CEEB CCOC(=O)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 3211062 HJNBRRADFJFWSJ-GXDHUFHOSA-N 273.332 2.430 30 40 CEEB C=CCNC(=O)CN[C@H](C)c1ccc(Cl)cc1 57878198 UEVCAHJYGRQTCL-SNVBAGLBSA-N 252.745 2.293 30 40 CEEB O=C1/C(=N/O)c2ccccc2N1Cc1ccccc1 100784665 NSEXFNGRZNFTIL-JQIJEIRASA-N 252.273 2.412 30 40 CEEB Cc1ccc(CN(C)C(=O)COc2ccccc2C#N)o1 3413786 GCNIADCXDKFSSY-UHFFFAOYSA-N 284.315 2.497 30 40 CEEB CN(CC#N)C(=O)CCc1ccccc1OC(F)(F)F 66644030 XFVCRPQTSQCCCT-UHFFFAOYSA-N 286.253 2.500 30 40 CEEB N#CCCN(CCC#N)Cn1nccc1-c1ccncc1 67093962 LXPKTWGTFUTXBP-UHFFFAOYSA-N 280.335 2.032 30 40 CEEB CCN(CC)C(=O)[C@@H]1CCCN1C(=O)c1ccc(C#N)cc1 67619818 HEBYAKRKZGJBCE-HNNXBMFYSA-N 299.374 2.031 30 40 CEEB CC(C)n1cc(C#N)c(NS(=O)(=O)c2cccs2)n1 89894023 RRIQWHSYAVNFNB-UHFFFAOYSA-N 296.377 2.198 30 40 CEEB C=CCN1CC[C@H]2[C@H]1CCN2C(=O)c1ccc(C#N)cc1 306127566 GCGFNGYMXMZFSO-CVEARBPZSA-N 281.359 2.033 30 40 CEEB N#Cc1ccc(Br)cc1OC[C@@H]1CO1 71613699 RQSSDFHOPMEILV-VIFPVBQESA-N 254.083 2.098 30 40 CEEB C=CCn1c(=S)sc2c(=O)n(COCC)cnc21 195562320 ADUHTEKSTVLEQL-UHFFFAOYSA-N 283.378 2.169 30 40 CEEB CCOc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1 256048595 URNGKUHWOIMRMK-UHFFFAOYSA-N 283.335 2.138 30 40 CEEB N#Cc1nc2c3cccnc3c3ncccc3c2nc1C#N 72266006 LYKXFSYCKWNWEZ-UHFFFAOYSA-N 282.266 2.470 30 40 CEEB C=CCCC(=O)N[C@H]1CCCCC[C@H]1C(=O)OC 88269145 YNHKAHQVOJLBSC-NEPJUHHUSA-N 253.342 2.191 30 40 CEEB CN(CCC#N)C(=O)[C@H]1CCCN1c1nc2ccccc2o1 1775968000 IKTKQDXUCXPTJL-CYBMUJFWSA-N 298.346 2.169 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCC[C@H](NC(=O)C3CC3)C2)n1 2086875347 AWJUHVPANLBXHZ-AWEZNQCLSA-N 298.390 2.065 30 40 CEEB COc1ccccc1-c1nc(C#N)c(N2CCOCC2)o1 534613 OSPOSBQALRIMMX-UHFFFAOYSA-N 285.303 2.058 30 40 CEEB C=CCN/C(S)=N/N=C/c1ccc(Br)o1 2888689 DUKRAWTWODGRSY-WUXMJOGZSA-N 288.170 2.437 30 40 CEEB CCc1nnc(S)n1/N=C(\C)c1ccc2c(c1)OCO2 104682075 PWXOLMRAVJTUEU-LZYBPNLTSA-N 290.348 2.130 30 40 CEEB N#Cc1ccnc(N2CCN(CCc3ccccc3)CC2)c1 55274153 WNEMNTUJCNCFIQ-UHFFFAOYSA-N 292.386 2.318 30 40 CEEB CCC[C@]1([N+](=O)[O-])CC[C@@](C)(O)[C@H](/C(C)=N\O)C1 104252912 IJSMKMQPDLPVSD-NELHTXQWSA-N 258.318 2.203 30 40 CEEB COCCS[C@H](C)C(=O)NC1(C#N)CCCCC1 95404321 FAWAWDSIYHSYFD-LLVKDONJSA-N 270.398 2.097 30 40 CEEB O=C(NCC#Cc1ccccc1)NCC[C@H]1CCCCO1 96002084 FQOMHZVZZXOJOA-MRXNPFEDSA-N 286.375 2.297 30 40 CEEB Cc1ccn2c(=O)cc(COc3ccc(C#N)cc3)nc2c1 14738153 PARLADZIWWGCQQ-UHFFFAOYSA-N 291.310 2.454 30 40 CEEB C[C@@H](NCc1ccc(C#N)cc1)[C@@H](C)n1cccn1 69372015 IYADGOVPLUHCAC-CHWSQXEVSA-N 254.337 2.494 30 40 CEEB C#CCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 409053377 CEALQNXPPHAAFK-DHZHZOJOSA-N 288.284 2.264 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)c1nc(N=C(N)N)sc12 138473340 BAAJTJALKQDPJB-QTTZVWFDSA-N 250.371 2.223 30 40 CEEB C=CCn1c(S)nnc1CCN1C[C@H](C)C[C@@H](C)C1 41689994 ORSHZYUAGFZBCO-VXGBXAGGSA-N 280.441 2.273 30 40 CEEB N[C@@H](CS/C(S)=N/CCCc1ccccc1)C(=O)O 4166313 XMEUXBMTQJJHED-NSHDSACASA-N 298.433 2.050 30 40 CEEB in-vitro C=CCNC(=O)CN1CCC(c2ccccc2F)CC1 12113937 ORMQDRLMFMZFNV-UHFFFAOYSA-N 276.355 2.307 30 40 CEEB CN(c1ccccn1)C1CCN(c2ccc(C#N)nc2)CC1 2086964103 BVXMZHOQGWSEEG-UHFFFAOYSA-N 293.374 2.453 30 40 CEEB CC(C)c1nccn1CC1CN(c2cc(C#N)ccn2)C1 2087122362 DXPUAHBTSWMKLH-UHFFFAOYSA-N 281.363 2.410 30 40 CEEB CN(C)[C@H]1CCC[C@@H]1Oc1nc2c(cc1C#N)CCC2 585652917 YVIOOYUSECHSKQ-GJZGRUSLSA-N 271.364 2.303 30 40 CEEB CCOC(=O)/C(=C\Nc1cc(OC)cc(OC)c1)C(C)=O 101400283 RNZPAHPBXHCIJE-ZROIWOOFSA-N 293.319 2.152 30 40 CEEB CC1CCC(=NNc2cn[nH]c(=O)c2Cl)CC1 936797 SVOZGBGBNLFLCS-UHFFFAOYSA-N 254.721 2.401 30 40 CEEB CC(C)S(=O)(=O)N1CCC(C#N)(c2ccccc2)CC1 6677975 GXJZICBPALGNFR-UHFFFAOYSA-N 292.404 2.282 30 40 CEEB C=C(Cl)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O 8938653 NGLQGWNDRMSZAS-AWEZNQCLSA-N 294.738 2.215 30 40 CEEB CCN(CC)C(=O)c1sc(NC(C)=O)c(C#N)c1C 5470597 JUAPTJGKBGDICW-UHFFFAOYSA-N 279.365 2.369 30 40 CEEB CC(C)(C)c1nnnn1Cc1cn2ccccc2c1C#N 68184103 IIOYYHJMCTUBMH-UHFFFAOYSA-N 280.335 2.143 30 40 CEEB C=CCNC(=O)CN(C)[C@@H]1CCCc2ccccc21 16694371 YZBNMUFAMMLZRA-OAHLLOKOSA-N 258.365 2.298 30 40 CEEB N#Cc1cnc(SC[C@@H]2OCCc3ccccc32)nc1N 71908489 PRRSNYIHAOZONO-ZDUSSCGKSA-N 298.371 2.337 30 40 CEEB C=C(Cl)C[S@](=O)Cc1cccc2c1OCCO2 95351491 OBLUHYSGIDNAMY-QGZVFWFLSA-N 272.753 2.459 30 40 CEEB CC(=O)N1C(=O)/C(=N\c2ccccc2O)c2ccccc21 85389704 CGBDQWVBXTZDLO-ICFOKQHNSA-N 280.283 2.406 30 40 CEEB N#Cc1cc(C(=O)N2CCCC2)ccc1N1CCCC1 95397558 QXDWNMMVAMHJKX-UHFFFAOYSA-N 269.348 2.394 30 40 CEEB CC(C)=NN(Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 575420111 FXMQDOVTCJMTAN-HNNXBMFYSA-N 294.420 2.380 30 40 CEEB CCc1nc(=NCc2cc(F)c(C#N)c(F)c2)s[nH]1 585141916 IKEPEPIZRBKEPN-UHFFFAOYSA-N 280.303 2.284 30 40 CEEB C#CCNC(=O)CN[C@H](c1ccc(F)cc1)C(C)(C)C 48894800 CVPWHMZCWMPNIC-OAHLLOKOSA-N 276.355 2.252 30 40 CEEB C[C@H](NCCOc1cccc(C#N)c1)C1CCOCC1 96492050 KSUIFAVQVXNHCT-ZDUSSCGKSA-N 274.364 2.342 30 40 CEEB CN(N/C=N\S(=O)(=O)c1ccccc1)c1ccccc1 17121631 GOXUTYCWGGBHSX-UHFFFAOYSA-N 289.360 2.045 30 40 CEEB C#CCOC(=O)CCc1nc(-c2ccc(Cl)cc2)no1 40477657 VVDSZFMMDXUSCL-UHFFFAOYSA-N 290.706 2.499 30 40 CEEB Cc1ccc(NCC(=O)NC2(C#N)CCCC2)c(F)c1 30290316 KTFXDEAZFPVERQ-UHFFFAOYSA-N 275.327 2.499 30 40 CEEB Cc1noc2c(B3OC(C)(C)C(C)(C)O3)cccc12 1857793649 RVBIJKZHLGHNSV-UHFFFAOYSA-N 259.114 2.435 30 40 CEEB COc1ccccc1NC(=O)[C@H](C#N)Cc1ccncc1 419737 XIAFRSMFTZNRLT-ZDUSSCGKSA-N 281.315 2.411 30 40 CEEB CC1=CC2=C(C(N)=O)C(=O)c3c(C)ccc(c32)S1 1701044 UNBLQSHWJKHOQG-UHFFFAOYSA-N 257.314 2.440 30 40 CEEB CC[C@](C)(C#N)NC(=O)C[C@@H]1OCCc2ccccc21 79361694 YMUQAUPYIZWZHG-GOEBONIOSA-N 272.348 2.499 30 40 CEEB N#Cc1cnn(C(=O)CCc2nc3ccccc3s2)c1N 58264890 OISINFMBLBOAMA-UHFFFAOYSA-N 297.343 2.220 30 40 CEEB Cc1cs/c(=N\N=C\C=C\c2ccc([N+](=O)[O-])o2)[nH]1 3765504 MBMWFJRQGFXJBJ-WYIUXTECSA-N 278.293 2.486 30 40 CEEB CCCOc1ccc(-c2cc(C(=O)NO)n[nH]2)cc1C 4148418 MDWBRGCRRKWRCC-UHFFFAOYSA-N 275.308 2.293 30 40 CEEB C=CCN1Cc2cc(Br)ccc2OCC1=O 65184413 WUFIFWAVPKXNLR-UHFFFAOYSA-N 282.137 2.356 30 40 CEEB C/C(=N\NC(=N)N)c1ccc(N2CCCCCC2)cc1 6367961 BZGNBKYLZZUIRY-LDADJPATSA-N 273.384 2.274 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 6880613 VDUIGXYBIKLKOR-UWVGGRQHSA-N 276.317 2.225 30 40 CEEB C#CCCCOC(=O)c1cc(OC)c2c(c1)OCCO2 83921495 HLPBMXKUQBZVQL-UHFFFAOYSA-N 276.288 2.037 30 40 CEEB CC[C@@H](C#N)NC(=O)CCCOc1cccc(C(C)=O)c1 69508531 GTSUZVXSFYHJML-AWEZNQCLSA-N 288.347 2.467 30 40 CEEB CC(C)(CNc1ccc(Br)cc1C#N)C(N)=O 97083798 YDLVYXMYYMGFRY-UHFFFAOYSA-N 296.168 2.244 30 40 CEEB COc1cccc2c1ccn2C/C(O)=N/c1ncn[nH]1 95478228 QKVDJMCTJBYDBQ-UHFFFAOYSA-N 271.280 2.056 30 40 CEEB C=CCCC(=O)N1CCC[C@H](N(C)c2ncc(C)cn2)C1 1889110015 YFSMNDMYANQLEC-AWEZNQCLSA-N 288.395 2.178 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1cccc(OC)c1 104498134 YVISHWWYVAIPNX-GXDHUFHOSA-N 256.689 2.223 30 40 CEEB Cc1c([C@H](C)NC(=O)Nc2ccc(C#N)cc2)cnn1C 31662218 OHTFHFBRWBREGC-JTQLQIEISA-N 283.335 2.483 30 40 CEEB N#Cc1cccc(C(=O)NCCN2CCCCCC2)c1 40510055 QCZAFXAKOWCSDY-UHFFFAOYSA-N 271.364 2.164 30 40 CEEB CC(=O)N1CCC[C@H](/C(=N/O)c2ccc(F)cc2F)C1 100907307 AWSUAHNYEZBUEP-PXAAABLISA-N 282.290 2.402 30 40 CEEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21 20726491 UJRAUYDGPNZOGI-INIZCTEOSA-N 294.314 2.220 30 40 CEEB CCOC1(OCC)[C@@H](C)C(C#N)(C#N)C1(OCC)OCC 340818 HAPIHHGSPQHAKC-LBPRGKRZSA-N 296.367 2.208 30 40 CEEB CCOC(=O)[C@@]1(CC)O[C@H]1c1ccc(OC)cc1 295430 NMSHFORAZXENHQ-JSGCOSHPSA-N 250.294 2.478 30 40 CEEB biogenic CCOC(=O)C[n+]1ccccc1/C=C\c1ccc(O)cc1 4962002 SYXGJCCVVCBQEK-UHFFFAOYSA-O 284.335 2.413 30 40 CEEB Cc1ccc(/C=C/C(=O)NCCNc2ncccc2C#N)o1 47252910 XOEGMJCIKHQRDV-VOTSOKGWSA-N 296.330 2.096 30 40 CEEB Cc1cc(SCC(=O)NC2(C#N)CCCC2)nc(C)n1 24568226 IWYCVSHWXYMTKM-UHFFFAOYSA-N 290.392 2.138 30 40 CEEB Cc1ccc(NCC(=O)N[C@@](C)(C#N)C(C)C)cc1 48367152 BDCWXJATZQLEHQ-HNNXBMFYSA-N 259.353 2.461 30 40 CEEB COC(=O)c1ccc(COc2ccc(/C=N/O)cc2)o1 13113840 VGSFEFLEIBQFPB-OVCLIPMQSA-N 275.260 2.453 30 40 CEEB C[C@H]1CCCCN1C(=O)CN(CC#N)Cc1ccccc1 70038508 SNGGPFMKKCJASM-HNNXBMFYSA-N 285.391 2.413 30 40 CEEB N#CCCN(CCC#N)CC(=O)N1CCCc2ccccc21 69415240 HDZICHFPJJMADU-UHFFFAOYSA-N 296.374 2.095 30 40 CEEB COC[C@H](O)CN(C)c1ccc(C#N)cc1C(F)(F)F 83858978 XNOQRJDERHOIMQ-SNVBAGLBSA-N 288.269 2.021 30 40 CEEB C#CCOC(=O)c1ccc(Br)cc1[N+](=O)[O-] 79728516 OBPWEHGZNMFWMU-UHFFFAOYSA-N 284.065 2.147 30 40 CEEB CC[C@H](CC#N)NS(=O)(=O)c1c(C)cccc1F 185857900 SASDBVSPKUNQNF-SNVBAGLBSA-N 270.329 2.105 30 40 CEEB CO[C@H](C)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1 189389038 GUOSOIYJBDBYIK-MRVPVSSYSA-N 291.273 2.347 30 40 CEEB CC(C)CC(=O)NCC#CCN(C)Cc1ccccc1 75165107 KETQIAZFPGRFBC-UHFFFAOYSA-N 272.392 2.284 30 40 CEEB C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(C)=O 222820615 HFIBWDBLMFZCKY-LLVKDONJSA-N 294.782 2.379 30 40 CEEB Cc1ccccc1CNC(=O)[C@@H](C#N)C(=O)c1cccnc1 195577096 JRXJLIPCHZRTPT-HNNXBMFYSA-N 293.326 2.029 30 40 CEEB C#CCOC(=O)Nc1ccc(Br)cn1 89229025 QBHCIDYQSQBUFU-UHFFFAOYSA-N 255.071 2.026 30 40 CEEB C=CCNC(=S)NN=Cc1ccc(Br)cc1 245242089 YSHKMLXZRKPURT-UHFFFAOYSA-N 298.209 2.433 30 40 CEEB Cc1cc(CNC(=O)CSCC#N)ccc1F 32919436 SFEUJGCPMNUWAF-UHFFFAOYSA-N 252.314 2.007 30 40 CEEB C=CCCn1nc(Br)nc1Br 75093567 FAMHYHWUBCBBTF-UHFFFAOYSA-N 280.951 2.379 30 40 CEEB Cc1ccc(NC(=O)COc2ccc(C#N)cc2)nc1 7281542 PCBIPCLKGMRALE-UHFFFAOYSA-N 267.288 2.279 30 40 CEEB N#Cc1ccc(S(=O)(=O)N2CCC(=C3CC3)CC2)cc1 238833185 GKDLNJPHBXYTPN-UHFFFAOYSA-N 288.372 2.433 30 40 CEEB N#Cc1ccc(Cn2c(-c3ccccc3)noc2=O)cc1 1332501 YBZHCVOVIRGFIY-UHFFFAOYSA-N 277.283 2.423 30 40 CEEB CO/N=C(/O)[C@H]1CCN(c2cc(C)cc(C)c2)C1=O 53791365 QHVCYLMWWZYKPQ-GFCCVEGCSA-N 262.309 2.174 30 40 CEEB C#CCOC(=O)c1ccc(NC(C)=O)c(SC)c1 56216411 DYFQBHMIUKNJKY-UHFFFAOYSA-N 263.318 2.157 30 40 CEEB C=CCc1cc(CNC[C@H](C)O)cc(OC)c1OCC 35287278 PFSHMVKISORROQ-LBPRGKRZSA-N 279.380 2.293 30 40 CEEB CCN1C(=O)/C(=N/Nc2ccc(C#N)cc2)SC1=S 103469239 QKPOTTBAFBEWIO-GDNBJRDFSA-N 290.373 2.164 30 40 CEEB N#C/C(=N\Nc1ccc(F)cc1)C(=O)NCc1ccco1 27061574 NUNNLGMPIZEFEV-CPNJWEJPSA-N 286.266 2.027 30 40 CEEB N#Cc1cccc(CSc2nnc(-c3ccco3)n2N)c1 11668716 XQOYGOVNKMPLMP-UHFFFAOYSA-N 297.343 2.416 30 40 CEEB C=CCN(CC(F)(F)F)C(=O)c1c[nH]c(=O)c(Cl)c1 66292499 VLVBKORNEPUXBA-UHFFFAOYSA-N 294.660 2.219 30 40 CEEB COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)/C(N)=N\O 68592055 NDUZICPYIMWQHB-LLVKDONJSA-N 295.339 2.007 30 40 CEEB in-vitro C=CC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 16713109 GTUMAYGPUXCXJV-DGGAMASNSA-N 289.360 2.193 30 40 CEEB CCc1ccc([C@@H]2CCCCCN2CC(=O)NCC#N)o1 71916190 SSHUBSVJAVBDNU-AWEZNQCLSA-N 289.379 2.399 30 40 CEEB C#CCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2 47296213 OACZTRHMRYHEAQ-UHFFFAOYSA-N 259.305 2.106 30 40 CEEB C=CCNC(=O)CCCOc1nn(C)c2ccccc12 226865371 GWAAFOOQRWNUGL-UHFFFAOYSA-N 273.336 2.035 30 40 CEEB N#Cc1cccnc1N1CCN(CCc2cccs2)CC1 57141371 ZNQIFGXAXASKQA-UHFFFAOYSA-N 298.415 2.379 30 40 CEEB CC#CCNC(=O)Nc1cc2c(cc1Cl)OCO2 97166249 QTDIWMHASYFRDC-UHFFFAOYSA-N 266.684 2.214 30 40 CEEB C=C[C@H](C)NC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1 97237066 XFGQVLBPTYMBHJ-LBPRGKRZSA-N 295.404 2.102 30 40 CEEB CCOC(=O)[C@@H](C#N)C(=S)Nc1ccccc1OC 1504250912 OBPFOASADMPNFN-VIFPVBQESA-N 278.333 2.137 30 40 CEEB C=CCNC(=O)Nc1c[nH]c2c(C)cccc2c1=O 13483913 VLTNQEDBAXCRLE-UHFFFAOYSA-N 257.293 2.144 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(C)C 5617727 ZDWSGHGRAVPXGS-ACCUITESSA-N 254.355 2.305 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c(F)c1 102594672 GSYGYFNZPYDHBO-BETUJISGSA-N 284.290 2.149 30 40 CEEB N#CCCOCCSc1nc2ccc([N+](=O)[O-])cc2[nH]1 6188247 VFLQQKJWICPRFE-UHFFFAOYSA-N 292.320 2.493 30 40 CEEB C=CCNC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C 24775810 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266.366 2.367 30 40 CEEB CCOC(=O)c1c(/N=C/N(C)C)sc(C(=O)OC)c1C 12625243 LZXBIJDEHQVRHE-VGOFMYFVSA-N 298.364 2.241 30 40 CEEB CC(C)OC(=O)C(=O)/C=C1/NC(C)(C)Cc2ccccc21 103918365 SUFGTGBMMKUFLL-NTEUORMPSA-N 287.359 2.473 30 40 CEEB N#Cc1c(F)cccc1N1CCN(Cc2ccccn2)CC1 29860552 ULXHVIOUQBFWGM-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB N#CCCNC(=O)CSc1ccccc1Cl 6351738 WASONMUSBKZXIL-UHFFFAOYSA-N 254.742 2.462 30 40 CEEB N#Cc1ccc(N2CCN(C(=O)C3CCC3)CC2)c(F)c1 65565355 SPAVYKMNPHTXHQ-UHFFFAOYSA-N 287.338 2.146 30 40 CEEB CSC[C@H](C)NC(=O)NCc1cc(C#N)ccc1F 96440469 WLBGXFMEXVJNBG-VIFPVBQESA-N 281.356 2.248 30 40 CEEB CCOC(=O)c1sc(N)c(C#N)c1CN1CCCCC1 7780609 BMCJWTLICJUYKV-UHFFFAOYSA-N 293.392 2.365 30 40 CEEB CN(Cc1cn2ccccc2c1C#N)C[C@@H]1CCCO1 71811004 AILMWOZFHVICDI-AWEZNQCLSA-N 269.348 2.422 30 40 CEEB C[C@@H](NCCOc1ccc(C#N)cc1)[C@@H](C)n1cccn1 69899280 PUSWPPMAJGZZBJ-ZIAGYGMSSA-N 284.363 2.373 30 40 CEEB C#CCOc1ccc(C(=O)NCCc2cscn2)cc1 89261858 ZBMACGRHUUDZLG-UHFFFAOYSA-N 286.356 2.128 30 40 CEEB CN(C)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)o1 36145109 OZHKPSQGSIOBSI-ZSOIEALJSA-N 275.268 2.095 30 40 CEEB CCCn1nc(OCc2cccc(OC)c2)c(C#N)c1N 225830996 DRSKXCGGFZWCQW-UHFFFAOYSA-N 286.335 2.335 30 40 CEEB N#Cc1cc2c(nc1-n1cc(Br)cn1)CCC2 43406102 SMDMSIFWRRFJAV-UHFFFAOYSA-N 289.136 2.390 30 40 CEEB N#Cc1ccc(CN2CCC(OC[C@@H]3CCOC3)CC2)o1 97108596 XBPXFTRHPORLEB-CYBMUJFWSA-N 290.363 2.169 30 40 CEEB O=C1CSC(=S)N1/N=C\c1cc(Cl)ccc1O 5080394 VSNWSTIIJWEGDW-QCDXTXTGSA-N 286.765 2.240 30 40 CEEB CN1C(=O)c2ccccc2NC(=O)[C@@]12O[C@H]2c1ccccc1 4995794 APLKWZASYUZSBL-WMLDXEAASA-N 294.310 2.179 30 40 CEEB biogenic CC(=O)N[C@@H](C(=O)Nc1ccc(Cl)c(C#N)c1)C(C)C 32859881 NFXYFGWCUZZEPE-CYBMUJFWSA-N 293.754 2.311 30 40 CEEB N#Cc1ccsc1NC(=O)CN1CCOc2ccccc21 40504760 MTMANKGMPQXFQB-UHFFFAOYSA-N 299.355 2.457 30 40 CEEB COc1ccc(C(=O)NC(C)(C)C#N)cc1OC(F)F 77029154 KLEULECTHUTXIY-UHFFFAOYSA-N 284.262 2.329 30 40 CEEB Cc1ccc(NC(=O)[C@@H](C)[n+]2ccccc2)cc1[N+](=O)[O-] 3152758 YQOPFILXEFXBQU-GFCCVEGCSA-O 286.311 2.390 30 40 CEEB CC(=O)O/N=C/c1cccn1Cc1ccccc1[N+](=O)[O-] 1395071 CKCPVOJAWDRQFT-OQLLNIDSSA-N 287.275 2.342 30 40 CEEB C#CCNC(=O)N1CCC[C@@H]1c1cccc(OC)c1 43480890 RUHCGIIAIOFUAG-CQSZACIVSA-N 258.321 2.175 30 40 CEEB COc1ncccc1NC(=O)[C@H](C)Oc1ccccc1C#N 44968781 XBBJNRFTLAPFOJ-NSHDSACASA-N 297.314 2.368 30 40 CEEB O=S(=O)(N/N=C1\C[C@@H]2CC[C@@H]1C2)c1ccccc1 102935740 VGQTXZFAKZVDOD-DLUIAHABSA-N 264.350 2.141 30 40 CEEB C=CCNC(=O)C1=NN(c2cc(C)ccc2C)C(=O)CC1 45479880 WFFNZIQRDGPGBV-UHFFFAOYSA-N 285.347 2.088 30 40 CEEB CCN(C[C@H]1CCCO1)c1ccc(C#N)cc1[N+](=O)[O-] 49236209 GKPXOEUSURPPBH-GFCCVEGCSA-N 275.308 2.472 30 40 CEEB O=C1O[C@@H]2C=CC=C[C@H]2C(Nc2ccccc2)=C1[N+](=O)[O-] 4869721 WNVGTJLDANQQQF-VXGBXAGGSA-N 284.271 2.254 30 40 CEEB CCCCOCCC/N=C(\O)N[C@H](C(=O)O)[C@H](C)CC 82076692 SOFBXNOXGLGDOP-NEPJUHHUSA-N 288.388 2.196 30 40 CEEB CC(C)[C@@H](Nc1ccc(C#N)cn1)c1nnc2n1CCC2 89801904 QDIDROAUFDCKDH-CQSZACIVSA-N 282.351 2.300 30 40 CEEB Cc1nc([C@H]2CCCN(c3ncccc3C#N)C2)no1 72279212 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40 CEEB CCCSc1ccc(C(=O)[C@H](C#N)C(=O)NC)cc1 101372605 OWSANBBFGNGWSA-LBPRGKRZSA-N 276.361 2.257 30 40 CEEB Brc1ccc(NC[C@@H]2CO2)c(NC[C@@H]2CO2)c1 1099586 OVKWFGZLYWMSHW-NXEZZACHSA-N 299.168 2.071 30 40 CEEB CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 6272812 YEZILDNVXZYIHD-CYBMUJFWSA-N 289.291 2.154 30 40 CEEB CN(Cc1cccc(C#N)c1)[C@@H](C(N)=O)c1ccccc1 26329054 HXIFWXLYLKQPDX-MRXNPFEDSA-N 279.343 2.217 30 40 CEEB COC1=CC(=O)C(Cc2ccc(OC)cc2)=C/C1=N\O 104227028 UWXJKNKLPZUENF-DTQAZKPQSA-N 273.288 2.107 30 40 CEEB N#CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 3572839 SKBOFLHSSAMVKX-UHFFFAOYSA-N 291.310 2.006 30 40 CEEB Cc1cc2ccccc2n1CC(=O)N[C@H](C)CC#N 64332986 AINKJYXUCULQDE-LLVKDONJSA-N 255.321 2.368 30 40 CEEB CN(c1ccccc1)c1nc(N)c(C#N)c(CC#N)c1C#N 19791568 ZRHVVRJSWMFJMC-UHFFFAOYSA-N 288.314 2.241 30 40 CEEB O=C(CO/N=C/c1ccccc1O)NC1CCCCC1 5700559 NDEOKBPEJFJUPV-MHWRWJLKSA-N 276.336 2.192 30 40 CEEB CN(C)/C=C/C(=O)c1cccc(N2CC(C)(C)C2=O)c1 8873123 SMDWXLBHDLBVFL-CMDGGOBGSA-N 272.348 2.317 30 40 CEEB CC(C)[C@H](N)C(=O)N(Cc1ccc(C#N)cc1)C1CC1 79420651 LQQFPSKRHQCMRR-HNNXBMFYSA-N 271.364 2.033 30 40 CEEB Oc1ccc(C=NN2CCN(c3ccccc3)CC2)c(O)c1 254293351 YWMXWXLJJAEYIR-UHFFFAOYSA-N 297.358 2.254 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1CO 642814711 SPGZIBWXOWOIOP-UHFFFAOYSA-N 262.158 2.095 30 40 CEEB CC1=CC(=O)/C(=C(/C)NCCc2ccccc2)C(=O)O1 100095495 SAZNFYUOWJHOJR-NTCAYCPXSA-N 271.316 2.122 30 40 CEEB C=CCN1C(=O)[C@@](CC)(CCC(C)C)C(=O)NC1=S 5651256 GJPOZHJTDBLWQV-AWEZNQCLSA-N 282.409 2.248 30 40 CEEB N#Cc1ccsc1NC(=O)COC(=O)c1ccco1 3509753 VEEFQTVYBDBSHJ-UHFFFAOYSA-N 276.273 2.008 30 40 CEEB NC(=S)N/N=C/C1=C(c2ccccc2)[C@@H]2C=C[C@@H]1C2 100088952 OTOJXHDUHWCGKZ-JIETVRIZSA-N 269.373 2.465 30 40 CEEB N#Cc1ccc(N2CCC(C(=O)NC3CC3)CC2)cc1 361310871 SCCXPBAIUVANCQ-UHFFFAOYSA-N 269.348 2.053 30 40 CEEB O=C1NC(=O)N(C(F)(F)F)C(F)(F)N1C(F)(F)F 104245668 SFQZWXPIYIXDEW-UHFFFAOYSA-N 287.066 2.024 30 40 CEEB Cn1cc([C@H]2OCC[C@H]2CNCC(C)(C)CCC#N)cn1 84325859 FSAZWMFHTPYIRR-ZFWWWQNUSA-N 290.411 2.417 30 40 CEEB Cc1nn(C)c(C)c1[C@@H](C)NC(=O)C1(C#N)CCCC1 78996824 JJYYCAILQZMZNJ-SNVBAGLBSA-N 274.368 2.298 30 40 CEEB COCCn1c(C#N)cc(N)c1Oc1ccccc1OC 225883660 NLCMGGXHMXWQRY-UHFFFAOYSA-N 287.319 2.389 30 40 CEEB CCN(CCOc1cccc(C#N)c1)C[C@H]1CCOC1 52072852 JYKPTUFFYYHCME-OAHLLOKOSA-N 274.364 2.295 30 40 CEEB COc1ccc(OC)c([C@@H](O)CNc2cc(C#N)ccn2)c1 283527185 KTGNUTLRRKYOCU-AWEZNQCLSA-N 299.330 2.116 30 40 CEEB C=C(Br)CNC(=O)N1C[C@@H](C)OC(C)(C)C1 69244502 XHBDRSQYTGTKLC-SECBINFHSA-N 291.189 2.104 30 40 CEEB C=CCNC(=O)Nc1c[nH]c2c(Cl)cccc2c1=O 13565981 OHESXLVYRNPCIO-UHFFFAOYSA-N 277.711 2.489 30 40 CEEB CC(C)CNCc1cncc(B2OC(C)(C)C(C)(C)O2)c1 203614410 LDRHHNNCHVIFLO-UHFFFAOYSA-N 290.216 2.126 30 40 CEEB Cc1c(B2OC(C)(C)C(C)(C)O2)cnc2[nH]ccc12 203566853 SRVURRVVIQCKNO-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(NC(C)=O)cc1 3252018 IKMMUNNEUMKRHG-UHFFFAOYSA-N 296.392 2.232 30 40 CEEB N#Cc1c(-c2c(O)ccc3ccccc23)nc(S)[nH]c1=O 226762079 GUBNNPHQRNLKFO-UHFFFAOYSA-N 295.323 2.456 30 40 CEEB N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2 20292615 UZRHRDWLZQYPAP-UHFFFAOYSA-N 250.305 2.476 30 40 CEEB C=CCN(CC=C)C(=O)[C@H]1CCCC[C@H]1C(=O)O 3194090 JNHYWDRDQBIIOS-NWDGAFQWSA-N 251.326 2.078 30 40 CEEB CC[C@@H]1S/C(=N\N=C\c2ccc(C)cc2)NC1=O 59425497 NIOMMPFYUOGBFC-KYJZABPNSA-N 261.350 2.327 30 40 CEEB N#CC1(NC(=O)CNc2cc(F)cc(F)c2)CCCC1 28663416 FXWRDKSHORHOQX-UHFFFAOYSA-N 279.290 2.329 30 40 CEEB C[C@H]1C(=O)C2=C(CCCC2=O)N2CCCn3cccc3[C@@H]12 4027484 OPXRWFOXVXXQCO-BDJLRTHQSA-N 284.359 2.461 30 40 CEEB biogenic C=C(C)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O 16617699 QBWBRSZEJNHIAA-HNNXBMFYSA-N 274.320 2.038 30 40 CEEB C#CCNC(=O)c1cnc(Cc2ccc(F)cc2)s1 69453112 NPGZLUOQLKOKPO-UHFFFAOYSA-N 274.320 2.236 30 40 CEEB C#CCN(CC#CC)C(=O)Nc1cccc(C(C)=O)c1 72304765 KAEOPTQBYQNYRM-UHFFFAOYSA-N 268.316 2.380 30 40 CEEB CC/N=C(/N)N(C)Cc1ccc(C(F)(F)F)cc1 95959593 XYRVPDOTUNDPKQ-UHFFFAOYSA-N 259.275 2.472 30 40 CEEB Cc1cccc2[nH]cc(CC(=O)NC[C@H](C)C#N)c12 518422065 FMOLCPRQWPEMSM-SNVBAGLBSA-N 255.321 2.295 30 40 CEEB O=S1(=O)C[C@@H](N2CCCCC2)C=C(c2ccccc2)O1 31768683 RPNKDIXWQWVHQW-AWEZNQCLSA-N 293.388 2.242 30 40 CEEB C=C(Br)CNC(=O)NCCCSCC 225690220 OBYBYNLKAKKBOW-UHFFFAOYSA-N 281.219 2.337 30 40 CEEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@H]2C#N)cc1 252515628 MHLLIPHPNOSXBH-BFHYXJOUSA-N 263.362 2.289 30 40 CEEB COc1ccccc1-n1nc(C#N)c(N2CCC(C)CC2)n1 256049193 YSLFMEMAIBJMAR-UHFFFAOYSA-N 297.362 2.384 30 40 CEEB CC(C)CCC[C@H](C)N/C(N)=N/CCc1ccnn1C 252487642 HYUUHUWIIPAXCX-ZDUSSCGKSA-N 279.432 2.082 30 40 CEEB N#Cc1c(F)cccc1N1CCc2cncnc2C1 69510085 ZZAICTDGBYMQMU-UHFFFAOYSA-N 254.268 2.050 30 40 CEEB CSC[C@@H](CCO)Nc1snc(Cl)c1C#N 96419490 RNLYGYXTWFJYMR-ZCFIWIBFSA-N 277.802 2.194 30 40 CEEB COc1ccc([C@@H]2OC(=O)C3=C2C(=O)[C@H](C)[C@H](C)O3)cc1 5699533 YRVIKNXZXUHDQU-ITMYJUKJSA-N 288.299 2.171 30 40 CEEB CC[C@H](C)n1ccc(B2OC(C)(C)C(C)(C)O2)n1 203599978 FCNTXUTXODWOAD-JTQLQIEISA-N 250.151 2.153 30 40 CEEB C=CCNC(=O)N1CCN(c2cccc(Cl)c2)CC1 9379123 XFVDXGMZQSGGKE-UHFFFAOYSA-N 279.771 2.358 30 40 CEEB CC1(C)CC(=O)C(/C=N/CCc2c[nH]cn2)=C(O)C1 18265797 GHDXWUAZHGKZTP-OVCLIPMQSA-N 261.325 2.224 30 40 CEEB c1cc(OC[C@H]2CO2)c2ccc(OC[C@@H]3CO3)cc2c1 47200 MEVBAGCIOOTPLF-ZIAGYGMSSA-N 272.300 2.395 30 40 CEEB C#CCCOC(=O)c1ccc(OC2CCOCC2)cc1 76872395 MSEXFAIGESMZHX-UHFFFAOYSA-N 274.316 2.425 30 40 CEEB C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N 3389877 SZTWTHCMMYIVAS-YVGDHZEHSA-N 258.277 2.005 30 40 CEEB C/C(=N\NC(=S)NCC(C)C)c1ccc(N)cc1 8615704 JQAHHXIEKYKGCE-MHWRWJLKSA-N 264.398 2.113 30 40 CEEB CC(C)C[C@@H](C)N(C)CC(=O)N[C@](C)(C#N)C1CC1 106048872 BBGMDSRKTBSMAP-IUODEOHRSA-N 265.401 2.161 30 40 CEEB C=C(C)COc1cccc(C(=O)N2CCC[C@H]2CO)c1 55324873 BYMFCKFHADOJTA-AWEZNQCLSA-N 275.348 2.238 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/NC2=NCCCCC2)cc1 3213935 GSCBJVRJNPNUPE-XNTDXEJSSA-N 260.297 2.491 30 40 CEEB Nc1cc2c(cc1[N+](=O)[O-])-c1ccccc1/C2=N/O 102837239 UCHJWUYKBDWOMC-SQFISAMPSA-N 255.233 2.384 30 40 CEEB C[C@@H]1CN([C@H]2/C(=N\O)Cc3ccccc32)C[C@@H](C)O1 104860864 PTLJUPIMAYRXCX-LEAIZFRFSA-N 260.337 2.223 30 40 CEEB N#Cc1ccc(NCCc2nc3ccccc3[nH]2)nc1 48443876 HXGZKEUUZHWXOO-UHFFFAOYSA-N 263.304 2.484 30 40 CEEB Cc1nc(C#N)c(N/N=C/c2ccc(N(C)C)cc2)o1 4192266 RVFSGDQJYYOODW-CXUHLZMHSA-N 269.308 2.367 30 40 CEEB N#Cc1ccccc1OCC(=O)NCc1ccccc1F 5630907 IXSLWZDYBZWLRM-UHFFFAOYSA-N 284.290 2.393 30 40 CEEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1cn(C)nc1C 96291536 FFMIWLYHFVFEDP-OQLLNIDSSA-N 272.308 2.263 30 40 CEEB N#CCNC(=O)c1ccc2nc(-n3cccc3)sc2c1 9486216 OLWAHOBNUICMAV-UHFFFAOYSA-N 282.328 2.340 30 40 CEEB CC[C@](C)(C#N)NC(=O)COc1ccc(F)cc1F 69452517 DLHOOLVHUVPHMA-CYBMUJFWSA-N 268.263 2.152 30 40 CEEB CN(C)/C=N/c1ncc(C(=O)OC(C)(C)C)s1 18113514 POLKYAGDNCXWDC-NTUHNPAUSA-N 255.343 2.320 30 40 CEEB Cc1cccc2nc(CNc3ccc(C#N)cc3)cc(=O)n12 8728856 OQOUNWUHMFYAMZ-UHFFFAOYSA-N 290.326 2.487 30 40 CEEB N#Cc1ccc(CNC(=O)N[C@@H](CO)c2ccccc2)cc1 71926207 BESBYDZHHSGSSR-INIZCTEOSA-N 295.342 2.091 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)C3CCCC3)C2)cc1 97141949 GKAUXLIEIYYERS-UHFFFAOYSA-N 270.332 2.338 30 40 CEEB CCN(CC#N)C(=O)/C=C/c1cnc2ccccc2n1 95956373 IVXWKYFGAXVXMD-BQYQJAHWSA-N 266.304 2.015 30 40 CEEB CN/C(=N\CCc1ccc(OC)cc1)NCc1ccco1 75582779 NKQLLOLGIOAECY-UHFFFAOYSA-N 287.363 2.196 30 40 CEEB COc1ccc2ccc(OC)c(/C=N/NC(N)=S)c2c1 409005203 DQPBCZBHKWZCLR-LZYBPNLTSA-N 289.360 2.024 30 40 CEEB N#Cc1ccc(Cn2nc(C(F)(F)F)ccc2=O)cc1 98020668 CIFVHILWHBNJRT-UHFFFAOYSA-N 279.221 2.182 30 40 CEEB Cc1ccc(-c2nn(CCC#N)cc2C(=O)O)cc1 5000373 ZPUKHVIWQCCRKS-UHFFFAOYSA-N 255.277 2.470 30 40 CEEB C=CCNC(=O)CN[C@H](C)c1cc(C)sc1C 95986390 YSVHHZSZNLVXHH-SNVBAGLBSA-N 252.383 2.318 30 40 CEEB CN(C)c1ccc(/C=N/N=C2/CCCc3nonc32)cc1 4357584 MSQPTLNWOTYFAP-BTBLRMOISA-N 283.335 2.295 30 40 CEEB NC(=O)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 298151 KZCRXZKJXRQNGB-CXUHLZMHSA-N 269.260 2.444 30 40 CEEB Cc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)o1 3262310 ZQKJVWVTCAZBGY-CXUHLZMHSA-N 267.288 2.489 30 40 CEEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1 3234990 RGYJYFZPIHYNHD-UHFFFAOYSA-N 278.695 2.103 30 40 CEEB Cc1nn(Cc2cc(-c3ccco3)on2)c(=O)c(C#N)c1C 58077755 WJYUIWJYXPKKIS-UHFFFAOYSA-N 296.286 2.028 30 40 CEEB CN(Cc1cccs1)S(=O)(=O)c1ccc(C#N)cc1 3368409 PNRMKCNYGZOSJF-UHFFFAOYSA-N 292.385 2.440 30 40 CEEB CC1=C2C[C@](O)(C(C)(C)O)CC[C@@]2(C)C=CC1=O 13320822 GTXZXLMTNCLDCE-CABCVRRESA-N 250.338 2.134 30 40 CEEB biogenic,in-vitro Cc1c([C@H]2NC(=O)c3ccccc3N2C)cc(C#N)n1C 9118819 MHVVGCAWINWFPM-HNNXBMFYSA-N 280.331 2.084 30 40 CEEB C=CCN1C(=O)S[C@@H](CC(=O)Nc2ccccc2)C1=O 4488313 RQTDNRUKTACVGG-NSHDSACASA-N 290.344 2.265 30 40 CEEB CCCN(CC#N)Cn1c(=O)oc2cc(Cl)ccc21 71842688 LAIJHNISHVUKLT-UHFFFAOYSA-N 279.727 2.441 30 40 CEEB C#CCCSc1nncn1-c1cccc(NC(C)=O)c1 83815568 JYRKQCIACNSXMX-UHFFFAOYSA-N 286.360 2.341 30 40 CEEB N#Cc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 33601136 MHJGPVMFYZWECP-PXNMLYILSA-N 267.248 2.307 30 40 CEEB NC(=S)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 33309812 XBEQJQOQNBKEBO-AUWJEWJLSA-N 290.304 2.022 30 40 CEEB C=CCN1CCCN(C(=O)COc2ccccc2C)CC1 72252415 XEJJMNQXNDPHAF-UHFFFAOYSA-N 288.391 2.094 30 40 CEEB COc1ccc(C2=C(N)c3ncccc3C2=O)cc1 31871790 CEBWOZPGWSPCME-UHFFFAOYSA-N 252.273 2.114 30 40 CEEB C#CCOc1nn(C)c2ccc(Br)cc12 225770477 DJIBDVFWNVPJTA-UHFFFAOYSA-N 265.110 2.348 30 40 CEEB CCO[C@@H](C)C(=O)NCc1ccc(C#N)c(Cl)c1 225760992 IQRQNODWMHJXRY-VIFPVBQESA-N 266.728 2.253 30 40 CEEB Cc1cccc([C@@H](C)CNS(=O)(=O)CCCC#N)c1 96421276 OUIXSZXDORIQAV-ZDUSSCGKSA-N 280.393 2.322 30 40 CEEB C=CCNC(=O)[C@@]1(C)CC(c2cccc(F)c2)=NO1 96193024 MRNLACSLEAAYCQ-CQSZACIVSA-N 262.284 2.011 30 40 CEEB CCOc1cncc(/C=C(\C)c2nc(=O)c(C#N)c(C)[nH]2)c1 585114174 BSQYZRTVUBOBOT-BJMVGYQFSA-N 296.330 2.304 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2ccccc2O)nc1 17301933 WBHPJBOSCFRQFT-AUWJEWJLSA-N 258.237 2.141 30 40 CEEB C[C@H]1[C@H]2CC3C[C@@H]4C[C@@H](C3)CC2(C4)OS1(=O)=O 100477912 XRDLIOJNINEUQK-SBZKXRECSA-N 256.367 2.320 30 40 CEEB C=CCNC(=O)COC(=O)c1cc(Cl)cc(Cl)c1 3297748 JCLHAERYGHPUHJ-UHFFFAOYSA-N 288.130 2.452 30 40 CEEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCN(Cc2ccccc2)CC1 100966016 BFGGGMZJMAEXBH-GRDXWOSUSA-N 299.418 2.433 30 40 CEEB N#Cc1cccnc1N[C@@H]1c2ccccc2C[C@@H]1O 58414189 WCSJJPVPAUWFNT-UONOGXRCSA-N 251.289 2.023 30 40 CEEB N#Cc1ccc(CCC(=O)NCc2ccco2)cc1 10744487 ZRRUODMPXBWTIR-UHFFFAOYSA-N 254.289 2.400 30 40 CEEB COc1cc(CNc2nnc(C)c(C)c2C#N)ccc1O 46484548 PUBUCHNQEGYZGT-UHFFFAOYSA-N 284.319 2.291 30 40 CEEB C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1 5691483 LMSMWGSECLCPJM-QGOAFFKASA-N 282.347 2.364 30 40 CEEB Cc1c(C(=O)OC[C@@H](C#N)Cc2cccs2)cnn1C 89303159 OFGFNCIVERWVGO-LLVKDONJSA-N 289.360 2.329 30 40 CEEB N#Cc1cc(Br)cc(Br)n1 72193433 FQJIBRVPNBJCOZ-UHFFFAOYSA-N 261.904 2.478 30 40 CEEB COC(=O)C1(c2ccccc2)CCN([C@@H](C)C#N)CC1 97372005 JNSRMFNLIAPHES-ZDUSSCGKSA-N 272.348 2.105 30 40 CEEB C=CCNC(=O)Nc1ccc(C)cc1OCCOC 47853112 OIPWPOQNKMBKRF-UHFFFAOYSA-N 264.325 2.328 30 40 CEEB Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1 185678 OYSNDVMJHSZSPR-OVCLIPMQSA-N 298.258 2.088 30 40 CEEB Cc1csc(C2=C(N)N(CCC(C)C)CC2=O)n1 13725937 WEABVSLRSMRQKX-UHFFFAOYSA-N 265.382 2.010 30 40 CEEB Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1c(C)[nH]c(C#N)c1C 100119965 GJBOQMXSYXHPIG-ACAGNQJTSA-N 295.298 2.168 30 40 CEEB CCNc1nc(N[C@@H](C)CC)nc(ON=C(C)C)n1 347835 GHADMIZLDQOPPC-VIFPVBQESA-N 266.349 2.288 30 40 CEEB C/C(=N\OC(=O)Nc1ccccc1)c1nonc1C 4397125 ZKFOBCGCQNIRHC-RIYZIHGNSA-N 260.253 2.351 30 40 CEEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccn1 10557554 JBYKZIPXLNRGOP-NSHDSACASA-N 251.289 2.444 30 40 CEEB C/C=C/[C@@H]1O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)C(=N)O3 4198933 NLNKJFICQGKUSE-RYFWIDTCSA-N 296.330 2.399 30 40 CEEB CC(C)[C@@H](C)NS(=O)(=O)Cc1ccc(C#N)cc1 9256543 QDWGORNPNFIYLJ-LLVKDONJSA-N 266.366 2.022 30 40 CEEB C=CCNC(=O)[C@@H](C)N1CCCc2cc(OC)ccc2C1 69570720 TYVCZHUKAMBOIJ-CYBMUJFWSA-N 288.391 2.134 30 40 CEEB C/N=C(/NCCc1cccs1)NC1CCCC1 72271940 WCHTVZDZGDUNGI-UHFFFAOYSA-N 251.399 2.398 30 40 CEEB Cc1cc(C)nc([C@H](C#N)C(=O)Nc2ccccc2F)n1 95443915 UAGWPLFANUDGST-NSHDSACASA-N 284.294 2.478 30 40 CEEB O=C(NCC#Cc1ccccn1)c1ccc2cc[nH]c2c1 95450239 NPZDXWKVGSPYEA-UHFFFAOYSA-N 275.311 2.344 30 40 CEEB COC(=O)[C@@H](C)Sc1nc2c(cc1C#N)CCCC2 73714023 YHMOBMMFDBDYKV-SECBINFHSA-N 276.361 2.486 30 40 CEEB N#Cc1ccc(Br)c(Br)n1 219462854 GFFOYHYXIZJWKE-UHFFFAOYSA-N 261.904 2.478 30 40 CEEB C[C@H](CC#N)N(C)C(=O)Nc1cnn(Cc2ccccn2)c1 86299626 RZHWZURJKWKBIL-GFCCVEGCSA-N 298.350 2.092 30 40 CEEB O=S(=O)(C[C@H]1CCCCO1)/N=C(\O)[C@H]1CC=CCC1 71892499 XAVKJAXRWIENMI-NWDGAFQWSA-N 287.381 2.198 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H](O)c2cccs2)c1 74558662 CNWLQLJWWNPBKE-LBPRGKRZSA-N 272.329 2.083 30 40 CEEB C/N=C(\Nc1cc(OC)c(OC)c(OC)c1)N[C@@H]1C[C@@H]1C 75611802 JRXDGFBAWSJKBX-GXSJLCMTSA-N 293.367 2.108 30 40 CEEB CCN(Cc1cc(F)ccc1C#N)C(C)(C)CO 97096411 ATQWUNXKOJOCQW-UHFFFAOYSA-N 250.317 2.290 30 40 CEEB C[C]1O[C@@]1(Cn1cncn1)c1ccc(F)cc1F 1560408774 QJMHRDXIAMQFPG-GFCCVEGCSA-N 250.228 2.034 30 40 CEEB Cn1ncc2c(Oc3ccccc3C#N)ncnc21 12485007 RCSGSDBZSLOMDD-UHFFFAOYSA-N 251.249 2.027 30 40 CEEB C=CCNC(=O)Nc1nnc(-c2ccc(F)cc2)o1 44224876 KIWZDPWXJGJTBZ-UHFFFAOYSA-N 262.244 2.183 30 40 CEEB CN(Cc1cnn(-c2ccccc2)n1)c1ncccc1C#N 52186745 MFBWESICZIAEMJ-UHFFFAOYSA-N 290.330 2.170 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)c1cccc([N+](=O)[O-])c1 32735961 XWRUGJHBEDCUKC-ZDUSSCGKSA-N 261.281 2.263 30 40 CEEB COc1ccc(NC(=O)[C@H](C#N)Cc2ccncc2)cc1 419751 BCJOQBOPPPIEEK-ZDUSSCGKSA-N 281.315 2.411 30 40 CEEB Cc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)o1 3158102 BYOZCZJDIUMKFV-OVCLIPMQSA-N 254.245 2.218 30 40 CEEB N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2ccccc12 3192424 RKMRQHCRCXZLRR-UHFFFAOYSA-N 265.228 2.233 30 40 CEEB N/C(=N\OC(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1 13957743 MPYOGJRARNAIET-UHFFFAOYSA-N 299.286 2.001 30 40 CEEB Oc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(O)c1 4953830 CBZCKXFXCIWKBO-OVCLIPMQSA-N 268.276 2.420 30 40 CEEB C[C@H]1COCCN1Cc1cn2ccccc2c1C#N 71804936 LMYHZYLCFUBMHM-LBPRGKRZSA-N 255.321 2.032 30 40 CEEB COc1cccc2c1OC[C@@H](Nc1ccc(C#N)cn1)C2 69654624 FAJRFKJBJSOLHN-ZDUSSCGKSA-N 281.315 2.377 30 40 CEEB CC(=O)Nc1cccc(Cn2ccc(C)c(C#N)c2=O)c1 97114972 MAOSKPHDFCENMF-UHFFFAOYSA-N 281.315 2.035 30 40 CEEB Cc1ccccc1[C@H](O)CNC(=O)C#Cc1ccccc1 89689174 BTOLRRYTWLPBBR-QGZVFWFLSA-N 279.339 2.196 30 40 CEEB CSC[C@@](C)(O)CNc1ccc(F)cc1C#N 89901373 KCHRZSIOFUQDBK-LBPRGKRZSA-N 254.330 2.223 30 40 CEEB C=C(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 69553941 QXTAKXFCUXYTLK-GFCCVEGCSA-N 263.293 2.332 30 40 CEEB Cc1sc(C[C@@H](C#N)CO)cc1Br 85393405 RTUNPFRHBJHDEA-ZETCQYMHSA-N 260.156 2.494 30 40 CEEB O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NO 226290404 HRTGGUMRVWJQKF-SOFGYWHQSA-N 274.232 2.373 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc3nnc(C)n3c2)c1 84297060 AIKZARYCGZFJRE-UHFFFAOYSA-N 276.299 2.271 30 40 CEEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc([N+](=O)[O-])o1 25100086 SROMZMOBPKGKEZ-UHFFFAOYSA-N 285.259 2.332 30 40 CEEB CN(Cc1ccccc1)CC1CCN(CC#N)CC1 57844098 IPAOHPOTVXBBSE-UHFFFAOYSA-N 257.381 2.354 30 40 CEEB C[C@@H](c1cccnc1)N1CCN(C[C@H](C#N)CCC#N)CC1 76040518 GJBTWFOUWKQQPI-HOTGVXAUSA-N 297.406 2.204 30 40 CEEB C=C[C@H](C)NC(=O)N1CCO[C@H](Cc2ccccc2)C1 96494027 FIDSLVDZJYGUKI-DZGCQCFKSA-N 274.364 2.214 30 40 CEEB COc1cccc(/C=N/c2cccc(C(N)=O)c2)c1O 297922 DVZLGSBWSLMNFN-RQZCQDPDSA-N 270.288 2.250 30 40 CEEB CC1CCN(C2=NC(=O)[C@@H](C#N)C3(CCCCC3)N2)CC1 14163018 RLOXFJUVOXGXCG-CYBMUJFWSA-N 288.395 2.047 30 40 CEEB Nc1nonc1/N=C/c1cc(Cl)cc(Cl)c1O 5425676 IQUVUFAXEQJCGL-QLKAYGNNSA-N 273.079 2.415 30 40 CEEB COc1cc(/C=N/N(C)C)cc(Br)c1O 3225876 BHLOYQWOOJJHHU-WUXMJOGZSA-N 273.130 2.059 30 40 CEEB Cc1ccc(NCC(=O)N[C@](C)(C#N)C2CC2)c(F)c1 21698636 GGAQJDUVNFKTMT-OAHLLOKOSA-N 275.327 2.355 30 40 CEEB C=CCNC(=O)[C@H](NC(=O)c1c(F)cccc1F)C(C)C 32999830 PNBTZKWRXMWBPI-CYBMUJFWSA-N 296.317 2.021 30 40 CEEB C=CCNC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1 12351368 HXDPVDWFAFJSDD-KPKJPENVSA-N 288.328 2.161 30 40 CEEB Cc1nc(C(=O)N[C@H](C#N)c2ccccc2F)ccc1C#N 78718570 CHAOKVOYSLOUCY-OAHLLOKOSA-N 294.289 2.395 30 40 CEEB COc1cccc(O[C@@H](C)CNC(=O)C2(C#N)CCC2)c1 78877842 YREYBTODRSZPKF-LBPRGKRZSA-N 288.347 2.273 30 40 CEEB COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O 34800082 IUMKWCIJATYYGU-NTEUORMPSA-N 279.296 2.129 30 40 CEEB N#CCCN(C(=S)NC(=O)C1CC1)c1ccccc1 3268773 YLDVXMFBTHYULK-UHFFFAOYSA-N 273.361 2.218 30 40 CEEB Cc1cc[n+](CC(=O)[C@H](C#N)c2ccccc2)cc1 3316174 NBRMCUWXRIMXLD-OAHLLOKOSA-N 251.309 2.159 30 40 CEEB CCOCCN1C(=O)CS/C1=N\c1ccccc1 100345250 LQBPWWNZLRAOAW-YPKPFQOOSA-N 264.350 2.286 30 40 CEEB C#CCNC(=O)CN[C@@H](c1ccc(F)cc1)C(C)(C)C 48894802 CVPWHMZCWMPNIC-HNNXBMFYSA-N 276.355 2.252 30 40 CEEB CCN(CCC#N)S(=O)(=O)/C=C/c1ccccc1 65626689 MSXBJSQVSAHGEA-FMIVXFBMSA-N 264.350 2.223 30 40 CEEB C=CCNC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 4504770 BYJPCUHHIZUSLR-NSHDSACASA-N 282.702 2.274 30 40 CEEB C=C(C)CN(CC)C(=O)COc1ncnc2sccc12 66058646 HFPGGPYCGMCYBU-UHFFFAOYSA-N 291.376 2.495 30 40 CEEB CC1CCN(C[C@@H](O)CNc2ccc(C#N)cc2F)CC1 96456205 UJYPUJXZJSLVDL-AWEZNQCLSA-N 291.370 2.202 30 40 CEEB CCCCCS(=O)(=O)NCc1ccc(C#N)cc1F 97115471 CYPWARHHTMFXOC-UHFFFAOYSA-N 284.356 2.307 30 40 CEEB C=C(C)COCCNC(=O)c1cc(F)c(F)c(O)c1F 97374927 AEALGCAFYNBRDJ-UHFFFAOYSA-N 289.253 2.132 30 40 CEEB NC(=O)COc1ccc(/C=N/c2cccc(F)c2)cc1 145419414 BXONOHTYQSESIR-GIJQJNRQSA-N 272.279 2.440 30 40 CEEB C/C(=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1)OC(C)C 17377296 VPKFDCAOVJPDGC-FMIVXFBMSA-N 286.309 2.127 30 40 CEEB CCN(CC)/C(S)=N/N=C(/C)c1ccccn1 5649606 VZPRMPFBZIODPK-UVTDQMKNSA-N 250.371 2.433 30 40 CEEB COc1cc(NN=C(C#N)C#N)c(OC)cc1Cl 1578188 YTCUQJFPFHHJSC-UHFFFAOYSA-N 264.672 2.172 30 40 CEEB C=CCN1C(=O)[C@@](O)(CC(C)=O)c2cc(C)cc(C)c21 4988030 UGEWNZVRPAZZAZ-MRXNPFEDSA-N 273.332 2.003 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccccn1 20638049 AZBAJSKQQKKUGX-HZMBPMFUSA-N 289.298 2.113 30 40 CEEB N#Cc1ccc(NCC(=O)N[C@H]2COc3ccccc32)cc1 60471946 ULFSTFWOEPYXAB-HNNXBMFYSA-N 293.326 2.220 30 40 CEEB Cn1nccc1/C=C\C(=O)c1ccc2c(c1)OCO2 6827505 LHOKCFBBUJAHPI-ARJAWSKDSA-N 256.261 2.045 30 40 CEEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1C 409106602 OGODJFHFEFSHGH-OVCLIPMQSA-N 273.296 2.391 30 40 CEEB CS(=O)(=O)NCc1cccc(-c2ccc(C#N)s2)c1 71916259 NHWCYPZCOXBANQ-UHFFFAOYSA-N 292.385 2.336 30 40 CEEB N#Cc1ccccc1CN1CCC[C@H](C(=O)NCC2CC2)C1 95949474 QMKCQVUAQYFHEG-KRWDZBQOSA-N 297.402 2.296 30 40 CEEB C[C@H]1CN(C(=O)C2CC2)CC[C@@H]1NCc1cccc(C#N)c1 76057893 ZOFDVPJOQOXVQG-GUYCJALGSA-N 297.402 2.295 30 40 CEEB CCN1CC[C@]2(CCC1=O)C/C(=N\O)c1ccccc1O2 72398338 IIHMJXSPUGWIOT-VAFHRPCXSA-N 288.347 2.419 30 40 CEEB CCOc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1 96511646 TXBFEAZKIGPKJE-UHFFFAOYSA-N 275.308 2.338 30 40 CEEB C=CCCC(=O)NC[C@]1(O)CCCc2cc(OC)ccc21 238889420 QLLPZNDEHPFACI-QGZVFWFLSA-N 289.375 2.302 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1ncnc1N2 65682 YZIOQXIWKJHKFJ-AWEZNQCLSA-N 282.303 2.006 30 40 CEEB CO[C@@]12C=C[C@@H](CC1)C1=C2C(=O)c2nc(C)c(C)nc2C1=O 1608060 UEPPVFKPRCUJCW-BTDLBPIBSA-N 296.326 2.134 30 40 CEEB C[C@H](O)C[C@@H](CN=C(N(C)C)N(C)C)c1ccccc1 97014552 LHVOBVFHUOGYRD-ZFWWWQNUSA-N 277.412 2.020 30 40 CEEB CNC(=O)[C@@H](C)CN(C)c1ccc(C(F)(F)F)c(C#N)c1 97145006 NQXMRRUHIVTWDB-VIFPVBQESA-N 299.296 2.395 30 40 CEEB CCc1nnsc1C(=O)Nc1cccc(C#N)c1 8061199 JONRURYUPSANQX-UHFFFAOYSA-N 258.306 2.224 30 40 CEEB COc1ccccc1NCC(=O)NC1(C#N)CCCC1 8211088 NMDQSNOLXAFMQR-UHFFFAOYSA-N 273.336 2.060 30 40 CEEB N#Cc1ccc(OCCN2CCC[C@H]2Cn2cccn2)cc1 71875406 ABDQVYDHJCGCFK-INIZCTEOSA-N 296.374 2.298 30 40 CEEB Cc1noc([C@H]2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1 41122190 RVWNNFBSMDOZSN-AWEZNQCLSA-N 296.330 2.270 30 40 CEEB CC[C@@H](CC#N)OC(=O)c1ccc(NC(C)=O)cc1 195577103 YHBFRXRLQMCMMI-ZDUSSCGKSA-N 260.293 2.494 30 40 CEEB Cc1noc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 41121746 YWOMIYVDTISDFX-UHFFFAOYSA-N 296.330 2.270 30 40 CEEB COc1ccc(N=c2cc[nH]cc2C#N)cc1OC 399415450 DBWPGOMUPQHKRD-UHFFFAOYSA-N 255.277 2.136 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@H](C(=O)CC#N)[C@H](F)C1 310008293 IXZSKCXKNUIARA-VHSXEESVSA-N 270.304 2.064 30 40 CEEB CC(C)Cc1nc(OCC(=O)O)c(C#N)c2c1CCCC2 12325054 BVPCJHKSNZRBLH-UHFFFAOYSA-N 288.347 2.494 30 40 CEEB COc1ccc(/C=C/C(O)=N/c2ncn[nH]2)cc1OC 18169439 QCIKAWVUQPAFED-GQCTYLIASA-N 274.280 2.123 30 40 CEEB C=CCNC(=O)c1ccccc1NC(=O)C1CCC1 22614179 MPYPOCILLYEHLB-UHFFFAOYSA-N 258.321 2.341 30 40 CEEB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)n(C)n1 40504912 ONCJDSKHHYUVAQ-LLVKDONJSA-N 284.319 2.006 30 40 CEEB N#C[C@H](c1ccco1)N1CCN([C@H](C#N)c2ccco2)CC1 21487209 JNSYISKLRGXQKH-ZIAGYGMSSA-N 296.330 2.320 30 40 CEEB Cc1cc(N2CCN([C@H](C)CC#N)CC2)nc(C(C)C)n1 47265427 MPHXGTCFITVCBS-CQSZACIVSA-N 287.411 2.333 30 40 CEEB N#CC1(NC(=O)CNc2ccc(F)c(F)c2F)CCCC1 22907489 HBCNUIVAFUDDQY-UHFFFAOYSA-N 297.280 2.468 30 40 CEEB Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccccc1 27525447 AWOKZIRNGYPHKY-LDADJPATSA-N 290.326 2.496 30 40 CEEB CC(C)N1CC[C@@H](CNC(=O)/C=C/c2ccc(C#N)cc2)C1 58341943 SQOYYYHWGZVKLO-OZSKJFCKSA-N 297.402 2.418 30 40 CEEB CC(C)c1cccc(S(=O)(=O)N[C@@H](C)C#N)c1 95439281 ZVHQVPWRHLNLQC-JTQLQIEISA-N 252.339 2.000 30 40 CEEB C[C@H](CC#N)NCc1ccnc(N2CCCCC2)c1 65541646 KABMVYISKGRUQH-CYBMUJFWSA-N 258.369 2.464 30 40 CEEB CCC(C)(C)NC(=O)COc1ccc(C#N)cc1OC 7017460 LKTOVMRCIGIIRG-UHFFFAOYSA-N 276.336 2.250 30 40 CEEB C(=N/Nc1nnn[nH]1)\c1ccc(OCc2ccccc2)cc1 16480340 PQFWHHVAMFKUNZ-MHWRWJLKSA-N 294.318 2.225 30 40 CEEB COc1ccc(C(=O)OCc2ccc(C#N)cc2)cn1 8512385 WMGUQEFTAIBOTH-UHFFFAOYSA-N 268.272 2.319 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1O)c1c(O)n[nH]c1N2 18195466 XXQNZEFESFKNEU-GFCCVEGCSA-N 297.314 2.385 30 40 CEEB N#Cc1ncn(-c2cnc3cc(Cl)c(Cl)cc3n2)n1 97082359 GJJHRRJFRVLMGQ-UHFFFAOYSA-N 291.101 2.389 30 40 CEEB C=CCNC(=O)[C@H](C)N1CCCc2cc(OC)ccc2C1 69570719 TYVCZHUKAMBOIJ-ZDUSSCGKSA-N 288.391 2.134 30 40 CEEB C[C@H](CC(=O)c1cccs1)NC(=O)c1ccc(C#N)cn1 96487254 SBLVNJJBHQFBQK-SNVBAGLBSA-N 299.355 2.406 30 40 CEEB CN(CC(=O)NC(C)(C)C)Cc1cc(C#N)ccc1F 25816847 ZFRCTJGVXNTMRC-UHFFFAOYSA-N 277.343 2.044 30 40 CEEB C#C[C@H](C)OC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1 71921497 OCHUCFAWBBNZKI-WFASDCNBSA-N 273.332 2.127 30 40 CEEB N#Cc1c(Cl)nsc1NCCSCCCO 96429422 ICOXFXLIPXGKDO-UHFFFAOYSA-N 277.802 2.196 30 40 CEEB CCCn1nnnc1COc1ccc(C#N)cc1Cl 7857476 YWAVYTPICWYEPS-UHFFFAOYSA-N 277.715 2.187 30 40 CEEB C[C@H](C[S@@](C)=O)N(C)c1c(F)cc(C#N)cc1F 253394304 FEKZLISZFSFBAE-NTCNTBNZSA-N 272.320 2.040 30 40 CEEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)CCO1 32888366 BDERFESULRGEJD-LBPRGKRZSA-N 255.321 2.032 30 40 CEEB Cc1cc(C#N)ccc1S(=O)(=O)NCc1ccoc1C 71920975 GBHVVFNCABWNTB-UHFFFAOYSA-N 290.344 2.247 30 40 CEEB CCn1c(COc2ccccc2)nnc1SCC#N 4169168 CNRFGTIRXWYCGE-UHFFFAOYSA-N 274.349 2.493 30 40 CEEB C=CCNc1nc(NCc2ccco2)nc(OCC)n1 4171395 GEDHZAQXEAFMRB-UHFFFAOYSA-N 275.312 2.073 30 40 CEEB O=[N+]([O-])c1cc/c(=N\N=C/c2cc(Cl)ccc2O)[nH]c1 4801918 CDWXJSZGBVSYHO-UUASQNMZSA-N 292.682 2.217 30 40 CEEB CC(=O)C1=C(O)[C@@H](CSCc2ccccc2)N(C)C1=O 102818371 BWJJZWMLNPLEJQ-GFCCVEGCSA-N 291.372 2.162 30 40 CEEB C=CCN(CC=C)C(=O)/C=C/c1c(C)nn(C)c1C 58045371 KJAIALLQOVDGSG-CMDGGOBGSA-N 259.353 2.251 30 40 CEEB C=CCO[C@H](C)C(=O)OCc1cccc(OC)c1 60108833 MPAZMZVKLUCQQM-LLVKDONJSA-N 250.294 2.330 30 40 CEEB C[C@@H]1C[C@@H](C)CN(C(=O)COc2cccc(C#N)c2)C1 6401653 AMBRRHIKBPTJPC-CHWSQXEVSA-N 272.348 2.442 30 40 CEEB N#Cc1c[nH]c(C(=O)NC[C@@H]2CCc3ccccc3N2)c1 84057184 RPSCQPBRBHVTIA-ZDUSSCGKSA-N 280.331 2.043 30 40 CEEB COc1ccccc1OCC#CCNCc1ccco1 8749846 KZPNFWHSMZLQKU-UHFFFAOYSA-N 271.316 2.460 30 40 CEEB C[C@](O)(CNC(=O)Nc1cccc(C#N)c1)c1ccco1 76068920 LEGDJLXEVPHXAQ-HNNXBMFYSA-N 285.303 2.180 30 40 CEEB CCOC(=O)CN(CCC#N)c1ccc(F)cc1 39947490 RPDKBTWXTFVCTF-UHFFFAOYSA-N 250.273 2.109 30 40 CEEB N#CCCN1CCN(c2cccc(Br)c2)CC1 49895758 GDGFNLPDRFAEMY-UHFFFAOYSA-N 294.196 2.485 30 40 CEEB C#CCCOc1ccc(CNc2ncccn2)cc1 97104018 VHTSDEFYYYSYCF-UHFFFAOYSA-N 253.305 2.491 30 40 CEEB C#CCOC(=O)c1cc(-c2csc(C)n2)cn1C 95946888 DNXGWBAUFJMSFJ-UHFFFAOYSA-N 260.318 2.247 30 40 CEEB Cc1ccc2nn(C)cc2c1B1OC(C)(C)C(C)(C)O1 169810033 NJMSBFTWBYZOFE-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB COc1cc(N/N=C(\C)c2cccc([N+](=O)[O-])c2)ncn1 4595660 LXHQWDMVVRFGHP-CXUHLZMHSA-N 287.279 2.230 30 40 CEEB CNC(=S)N/N=C(\C)c1cc([N+](=O)[O-])ccc1Cl 159791 AJLXMMKUWOHNOQ-AWNIVKPZSA-N 286.744 2.066 30 40 CEEB CN(C)[C@H]1CCC[C@H]1Oc1nc2c(cc1C#N)CCC2 585652920 YVIOOYUSECHSKQ-LSDHHAIUSA-N 271.364 2.303 30 40 CEEB C=CCNC(=S)N(C)[C@@H](C)[C@H](O)c1ccccc1 2133977 RVGIFYZQHXVXGO-AAEUAGOBSA-N 264.394 2.101 30 40 CEEB biogenic COc1ccccc1/C=N/c1ccc(S(N)(=O)=O)cc1 100349672 QJBJODDBVCLZKN-MHWRWJLKSA-N 290.344 2.093 30 40 CEEB COC(=O)c1cccc(NC(=S)NN=C(C)C)c1 134484 DRWBWCKCUIOJCG-UHFFFAOYSA-N 265.338 2.155 30 40 CEEB CSC(SC)=C1C(=O)N[C@H](Cc2ccccc2)C1=O 1576537 SRKYXIBTHKNCJQ-SNVBAGLBSA-N 293.413 2.234 30 40 CEEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cccs1 2933084 BFTJIJKYVJDYKV-QMRGFIDGSA-N 286.356 2.279 30 40 CEEB NC(=S)N/N=C(\c1ccc(Cl)cc1)C1CC1 8622638 FWZYPCCXGQLUGR-UVTDQMKNSA-N 253.758 2.287 30 40 CEEB N#Cc1ccc(C(=O)Nc2cc(C3CC3)n[nH]2)cc1 33979456 CDQOGHGRYRGPID-UHFFFAOYSA-N 252.277 2.411 30 40 CEEB Cc1nnc(NCCc2ccccn2)c(C#N)c1C 24052807 LHTQCUZVNLHAKX-UHFFFAOYSA-N 253.309 2.015 30 40 CEEB C=CCOc1ccccc1N/N=C(/Cl)C(=O)OC 104215706 JQURRSJFIBHYQJ-RVDMUPIBSA-N 268.700 2.389 30 40 CEEB Cc1ccc(C(=O)N(C)Cc2cccc(C#N)c2)n1C 25103609 HDYMSXYPOQPOPW-UHFFFAOYSA-N 267.332 2.477 30 40 CEEB CN(Cc1cccc(C#N)c1)Cc1ccnc(N)c1 61947519 BPNITKFXQSVDQQ-UHFFFAOYSA-N 252.321 2.167 30 40 CEEB CCCCCCCCCNC(=O)C(=O)NC1CC1 105682509 LEJXOYFGFMUSCH-UHFFFAOYSA-N 254.374 2.132 30 40 CEEB C#CCNC(=O)c1[nH]c2ccccc2c1Br 49084345 MRVUPUARQFFZHH-UHFFFAOYSA-N 277.121 2.293 30 40 CEEB N#Cc1cccc(NS(=O)(=O)c2ccccc2F)c1 6328133 DSSHITHIGHCSAV-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB O=C1CCCC2=C1[C@H](c1cccnc1)c1c(O)n[nH]c1N2 18195487 QILCAGQQLMFLOU-NSHDSACASA-N 282.303 2.075 30 40 CEEB C[C@@H](C1CC1)N(CCC#N)C(=O)Cc1cccnc1 71910555 XVCIAKAIPPUELJ-LBPRGKRZSA-N 257.337 2.165 30 40 CEEB COCCCCCO/N=C(/N)Cc1ccccc1 83902475 XDFYSQFVHAIQFJ-UHFFFAOYSA-N 250.342 2.335 30 40 CEEB Cc1ccccc1Cn1c(C#N)cc(N)c1N1CCOCC1 225868674 NLIGKJUZFGKQGW-UHFFFAOYSA-N 296.374 2.135 30 40 CEEB CC(C)c1nnc(C/N=C(\N)N2CCC[C@@H](C)C2)s1 97227553 PKUAFLJIFMDKEW-SNVBAGLBSA-N 281.429 2.208 30 40 CEEB C#CCOc1c(Br)csc1C(=O)O 96511014 BJMIJHMVXYWQJJ-UHFFFAOYSA-N 261.096 2.221 30 40 CEEB CCOC(=O)/C(C)=N/Nc1cc(Cl)ccc1O 17021179 FNFHUUAUWLFJRO-NTUHNPAUSA-N 256.689 2.397 30 40 CEEB CC(C)(C)OC(=O)NC[C@H](N)c1ccccc1C#N 19796167 HTAJNMYHEPBDIM-LBPRGKRZSA-N 261.325 2.083 30 40 CEEB Cc1cccnc1N/C=C1/C(=O)Oc2ccccc2C1=O 101313159 WGCCLOAUYAAICX-FMIVXFBMSA-N 280.283 2.488 30 40 CEEB N#CCCOC[C@H](COc1ccccc1)OCCC#N 1848525 GRFIAICZPZTDMN-OAHLLOKOSA-N 274.320 2.295 30 40 CEEB C/C(=C\CC1=C(O)C(=O)c2ccccc2C1=O)C(=O)O 4879015 ITNJARCOGNQSPR-SOFGYWHQSA-N 272.256 2.299 30 40 CEEB C[C@H]1CN(CCC2CCN([C@H](C)CC#N)CC2)C[C@@H](C)O1 107586410 OSZVLVDWYXJTHD-OAGGEKHMSA-N 293.455 2.500 30 40 CEEB CC1(C)CC(=O)C(C(=O)/C=C\NCc2ccccc2)C(=O)C1 100098431 IIFVTEHSVZASKK-HJWRWDBZSA-N 299.370 2.433 30 40 CEEB C[C@@H](OC(=O)c1ccco1)C(=O)Nc1ccccc1C#N 3514599 LHAZGNBMBXEZMJ-SNVBAGLBSA-N 284.271 2.335 30 40 CEEB C[C@@H](CC#N)N1CCCN(c2ccc(C#N)cc2)CC1 49442811 BKNFHEITRMVFMY-AWEZNQCLSA-N 268.364 2.373 30 40 CEEB N#Cc1cc(S(=O)(=O)N(CC2CC2)C2CC2)ccc1F 69321744 UIXFRWOKCMBWEN-UHFFFAOYSA-N 294.351 2.260 30 40 CEEB C#C[C@@H](C)OC(=O)C[C@@H](NC(C)=O)c1ccc(C)cc1 71921498 OCHUCFAWBBNZKI-IUODEOHRSA-N 273.332 2.127 30 40 CEEB N#Cc1cnc2ccc(Cl)cc2c1N1CC[C@@H](O)C1 72302098 USRWNSWDXCRCTE-LLVKDONJSA-N 273.723 2.331 30 40 CEEB CCCCCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225644107 HREJOFFRDMHQKV-DGAVXFQQSA-N 295.379 2.117 30 40 CEEB Cc1cc(F)cc(S(=O)(=O)Nc2ncccc2C#N)c1 97104536 JYYSGNJMUPAEBU-UHFFFAOYSA-N 291.307 2.202 30 40 CEEB C[C@H](/N=C(/O)CCc1cnccn1)C1=CCN(C)CC1 330036552 YIRZRVRDIBGBFW-LBPRGKRZSA-N 274.368 2.016 30 40 CEEB C=CCN1CCN(CC2CCOCC2)Cc2cccnc21 96198893 ORBPASBHCHMMJC-UHFFFAOYSA-N 287.407 2.316 30 40 CEEB N#CCC1(CNC(=O)N2CCC[C@@H]2[C@H]2CCCO2)CC1 252488047 IHYSMAGSCVFUFT-CHWSQXEVSA-N 277.368 2.033 30 40 CEEB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N[C@H](C)C#N 68925508 UVPBXUAMQAHYGD-SECBINFHSA-N 286.310 2.270 30 40 CEEB Cc1ccc(C(=O)/C=C\Sc2nnnn2C)cc1 16291732 BGTHIKWNTCVXHE-FPLPWBNLSA-N 260.322 2.007 30 40 CEEB C/C1=C/C=C/C(=O)C#CC#CC(=O)/C=C/C=C(/C)C#CC#C1 4268284 IJJFFIMNFZQZLF-AODYLSGFSA-N 284.314 2.157 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C\C=C/c2ccccc2)n1 17354019 PDBMAISMFGGOFJ-XHMFAHQGSA-N 254.293 2.189 30 40 CEEB Cc1ccc(Br)c(-n2ncc(C#N)c2N)c1 150326396 DKHVFUROQDSKSR-UHFFFAOYSA-N 277.125 2.397 30 40 CEEB N#Cc1ccc(C(=O)NCC[C@@H](O)c2ccsc2)cc1 217525282 VOBCAAHQDWTDSN-CQSZACIVSA-N 286.356 2.473 30 40 CEEB CN1CCc2c(sc(-n3cccc3C=O)c2C#N)C1 20131638 MQSIEHLLKAALSF-UHFFFAOYSA-N 271.345 2.211 30 40 CEEB C=CCNC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C 24775819 HJDSKGFDJKKWDC-ZDUSSCGKSA-N 275.352 2.135 30 40 CEEB N#Cc1ccc(NCc2ccc3c(c2)OCO3)nc1 37132990 MPYUGSONCPBSCF-UHFFFAOYSA-N 253.261 2.294 30 40 CEEB CC1(C)OB(c2ccnc3[nH]cc(F)c23)OC1(C)C 306533493 KAYGZMQOEFLWHG-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB O=c1[nH]ncc(N/N=C/c2cccs2)c1Br 4617657 XEKHPQROSICJGA-NYYWCZLTSA-N 299.153 2.040 30 40 CEEB COC(=O)c1cc(CC#N)c([N+](=O)[O-])cc1Cl 199820862 LZANBKSNCVYNTH-UHFFFAOYSA-N 254.629 2.101 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1 96057824 TXDWCRJCWZHLKO-ARFHVFGLSA-N 274.364 2.016 30 40 CEEB Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2C)ccn1 96420417 MCXPQVSMXVAHOY-UHFFFAOYSA-N 287.344 2.371 30 40 CEEB CCN1CCN(c2c(C#N)cnc3ccccc23)CC1 36913247 KCQYZPQACGAQSF-UHFFFAOYSA-N 266.348 2.248 30 40 CEEB C#Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)c1 42464906 FNXJMKGRNOPNMC-OAHLLOKOSA-N 296.370 2.255 30 40 CEEB N#CCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1 1778824 BERIBIGCNUFYOC-UHFFFAOYSA-N 278.267 2.390 30 40 CEEB N#Cc1ccc(NC(=O)NCC2(O)CCCCC2)cc1 58193391 IYQHCLBKINMWKJ-UHFFFAOYSA-N 273.336 2.375 30 40 CEEB N#Cc1ccc(NC[C@@H](CO)Cc2ccc(F)cc2)nc1 58356031 WQZGCATVSJIOSH-AWEZNQCLSA-N 285.322 2.355 30 40 CEEB Cc1c(/N=N/c2ccccc2C(=O)O)c(O)[nH]c(=O)c1C#N 9359730 JXPXCDIEZWKTBO-ISLYRVAYSA-N 298.258 2.374 30 40 CEEB COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1OC 6828131 ZTBDXSZOWGTUCN-GQCTYLIASA-N 272.304 2.333 30 40 CEEB N#Cc1ccccc1COC(=O)CNC(=O)c1ccccc1 6887056 PLTSLCJMHQVQRR-UHFFFAOYSA-N 294.310 2.031 30 40 CEEB CC(=O)O/N=C(\c1ccc(F)cc1F)C1CCNCC1 81990583 WCXWCTJJYPQSJB-JXAWBTAJSA-N 282.290 2.232 30 40 CEEB C#CCN1C(=O)S/C(=C/c2ccccc2OCC#N)C1=O 408916741 GTHUJVRZJHNPFY-JLHYYAGUSA-N 298.323 2.258 30 40 CEEB O=C(NO)c1ccc2cccc(Br)c2n1 217596838 NEACKJWKWRBTIE-UHFFFAOYSA-N 267.082 2.116 30 40 CEEB C[C@@H](c1cccnc1)N1CCN(CCCC#N)CC1 84661115 QVOAYUHKBNNLEN-AWEZNQCLSA-N 258.369 2.064 30 40 CEEB N#Cc1ccc(CN2CCC[C@@H](NC(=O)C3CC3)C2)cc1 586065578 OMJJQYFBWBSCMA-MRXNPFEDSA-N 283.375 2.049 30 40 CEEB O=C([C@H](O)C(C(F)(F)F)C(F)(F)F)C(F)(F)F 103541462 ZZLJHPZYDIUYTF-PVQJCKRUSA-N 278.070 2.220 30 40 CEEB N#C[C@@H](Cc1cccnc1)C(=O)Nc1ccccc1 420072 WSOIXRNEKKXRIJ-CYBMUJFWSA-N 251.289 2.403 30 40 CEEB CCOC(=O)COc1nc(C)c2c(c1C#N)CCCC2 12324217 MXODNLXRCFLESE-UHFFFAOYSA-N 274.320 2.082 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)CN(C)Cc1cccc(F)c1 97473110 TZZGJOHAXMCYEA-ZDUSSCGKSA-N 291.370 2.266 30 40 CEEB O=C1C2=C(c3ccccc31)[N+](=O)[C@H]1CCCC[C@@H]1N2O 6196682 VKUWNBOWUIAAQV-RYUDHWBXSA-N 271.296 2.346 30 40 CEEB C[C@@H]([C@@H](C)NCc1cccc(C#N)c1)n1cccn1 69372101 KZZSZILPBQBAAQ-OLZOCXBDSA-N 254.337 2.494 30 40 CEEB N#CCNC(=O)CN1CCCC2(CCCCCC2)C1 98015867 KCLZDGFWEHOMRK-UHFFFAOYSA-N 263.385 2.063 30 40 CEEB N#Cc1cc(NC[C@H](O)COCC2CC2)nc2ccccc12 72290346 RZMAKQYUKPGOQD-AWEZNQCLSA-N 297.358 2.306 30 40 CEEB N#Cc1cc(N2CC[C@@H]3OCCC[C@@H]3C2)ccc1[N+](=O)[O-] 97145193 MAPZUZBHRDQGMX-ABAIWWIYSA-N 287.319 2.472 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409095619 IJQFQHOOVFJUCB-RIYZIHGNSA-N 287.235 2.344 30 40 CEEB N#Cc1ccc(C(=O)NC[C@@](O)(c2ccco2)C2CC2)cc1 75154869 KLYLIFLOKDUIAY-KRWDZBQOSA-N 296.326 2.179 30 40 CEEB CN1CCc2nc(/N=C3\CCCCCN3)sc2C1 25463384 GVQBNVYMJZBRMO-UHFFFAOYSA-N 264.398 2.325 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc2c(c1)OCCO2 57719519 CFDNSDRAGIHXGO-UHFFFAOYSA-N 297.376 2.045 30 40 CEEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1CCC1 4090238 YGGRNGIEEZABKM-JYRVWZFOSA-N 271.316 2.271 30 40 CEEB biogenic CCc1ccc(/C=C2/NC(C)=C(C(=O)OC)C2=O)cc1 19681121 ADZJRHZYUHIZKA-UKTHLTGXSA-N 271.316 2.209 30 40 CEEB Cc1nnc(NC[C@H](O)c2ccc(F)cc2)c(C#N)c1C 40520089 ULIQXSKHJRWJRA-AWEZNQCLSA-N 286.310 2.250 30 40 CEEB C/C(=N/O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101271630 QIAUZMVDMHVOGB-GJMRMEMTSA-N 296.326 2.196 30 40 CEEB C=CCn1c(C)c(/C=N/NC(N)=S)c2ccccc21 478698 UKBXINYQZOEWJC-CXUHLZMHSA-N 272.377 2.303 30 40 CEEB N#Cc1cccnc1N1CCN(Cc2ccccc2F)CC1 24153621 YUHLOGWGBKBFMI-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB CCOC(=O)c1n[nH]c(C)c1C/C(=N\O)c1ccccc1 104218807 HJNFZDAYEZIZIR-QGOAFFKASA-N 287.319 2.316 30 40 CEEB C#CCCCCC(=O)N(C)c1ccc(S(C)(=O)=O)cc1 97101423 WTZAMEQNOGIXNE-UHFFFAOYSA-N 293.388 2.247 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@]23O[C@]12[C@H]1C[C@@H]3C=C1C 104288332 FOJDWZCGGMTIOG-GQGQLFGLSA-N 298.338 2.432 30 40 CEEB N#Cc1cccnc1NC[C@@H](O)c1ccccc1F 58311454 YIGOBSCMXKLYHL-CYBMUJFWSA-N 257.268 2.238 30 40 CEEB Cn1c(=O)c(COc2ccccc2C#N)nc2ccccc21 97201203 QYYDQQFRYRNECB-UHFFFAOYSA-N 291.310 2.384 30 40 CEEB Cc1nn(C[C@H](C#N)CCC#N)c(=O)c2ccccc12 13023516 SMQSYTVOJXTVHD-LBPRGKRZSA-N 266.304 2.148 30 40 CEEB CCOc1ccc(/C=N/NC(=N)SC)cc1OC 5959747 DKMQSCOWXYKGJI-RIYZIHGNSA-N 267.354 2.315 30 40 CEEB CC[C@H](C)N(C)CCN/C(N)=N/c1ccc(F)cc1 71847273 JNIIBHVETAIOTN-NSHDSACASA-N 266.364 2.092 30 40 CEEB N#C[C@@H]1CNC[C@@H]1c1cc(Br)cs1 409424027 WQTBLMOGXBWQPN-SVRRBLITSA-N 257.156 2.337 30 40 CEEB CC(=O)C1=C2CCCCN2c2ccccc2S1(=O)=O 67340800 CEKTVJJRUVFICK-UHFFFAOYSA-N 277.345 2.265 30 40 CEEB Cc1c(Br)cc(C#N)n1CCCC(=O)O 78405603 VMCDDLPNOCEPDZ-UHFFFAOYSA-N 271.114 2.296 30 40 CEEB CSc1ncnc(NCc2c(C)nn(C)c2C)c1C#N 41527862 JEOHMQHRCZRFIP-UHFFFAOYSA-N 288.380 2.033 30 40 CEEB CC(C)N(CCc1nccs1)c1cnc(C#N)cn1 225545599 MGVIOJBQKCQUCE-UHFFFAOYSA-N 273.365 2.262 30 40 CEEB CCOC(C)(C)CNC(=O)NCCc1cccc(C#N)c1 252491315 LLXRQCLPWRMKKR-UHFFFAOYSA-N 289.379 2.215 30 40 CEEB N#Cc1ccc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)cc1 2298048274 BXMSNVNNZNAFPJ-GJZGRUSLSA-N 267.376 2.479 30 40 CEEB CN1CCOC(=O)/C1=N\Nc1cc(Cl)ccc1Cl 103446682 LPTPKXROVIJFOH-XNTDXEJSSA-N 288.134 2.207 30 40 CEEB N#Cc1ccccc1COC(=O)c1ccc(C(N)=O)cc1 19286912 KJMTUQKCLYFJBV-UHFFFAOYSA-N 280.283 2.014 30 40 CEEB COC(=O)CSc1nc2ccc(OC)cc2cc1C#N 422032 PFDDKTIZUPLLCU-UHFFFAOYSA-N 288.328 2.380 30 40 CEEB CCc1n[nH]c(/N=C(\O)[C@H]2OCCc3ccccc32)n1 97047389 KZYNCZLYOCRSLU-LBPRGKRZSA-N 272.308 2.269 30 40 CEEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C 8635460 NNKRBQBOCNRMGN-MELADBBJSA-N 264.413 2.435 30 40 CEEB biogenic,in-vitro N#Cc1cc(F)ccc1NC(=O)N1CCSCC1 97472838 NZVBZOLDFAUTDT-UHFFFAOYSA-N 265.313 2.278 30 40 CEEB Nc1nonc1NC1=CC(=O)C[C@@H](c2cccs2)C1 100028654 QJZUNLDNEIKBKT-ZETCQYMHSA-N 276.321 2.156 30 40 CEEB C[C@H](C#N)CN(C)C(=O)/C=C/c1ccc2c(c1)CCO2 58282039 RSXMLQKTMXLDIH-FVOPLDGLSA-N 270.332 2.253 30 40 CEEB Cc1cc(C(=O)N(CCC#N)C(C)C)c2c(C)nn(C)c2n1 71186419 OUVWKHJUESRERC-UHFFFAOYSA-N 299.378 2.349 30 40 CEEB Oc1cccc(/C=N/NC(=S)NCc2ccccc2)c1 6223172 LEUSSOKCJPPUST-GZTJUZNOSA-N 285.372 2.390 30 40 CEEB CC(=O)c1ccc(OCC(=O)N[C@](C)(C#N)C(C)C)cc1 5654249 ZUHFOAZYIRUUFQ-MRXNPFEDSA-N 288.347 2.322 30 40 CEEB CC/N=C1/S/C(=C\c2ccc(O)c(O)c2)C(=O)N1CC 19891054 ZIASUVUSYWJTSG-ZCJJVTNMSA-N 292.360 2.410 30 40 CEEB C=CCOc1ccc(CN[C@@H](C(=O)O)C(C)C)cc1OC 62717932 YSGLRLUPGUUQOG-OAHLLOKOSA-N 293.363 2.459 30 40 CEEB C#CCCCCOC(=O)c1cc2ccccc2[nH]c1=O 195580230 VCDKFNKWABXRNH-UHFFFAOYSA-N 269.300 2.488 30 40 CEEB N#Cc1cccnc1N1CCc2ccc([N+](=O)[O-])cc2C1 88763578 TVCQTXBSYKGIPK-UHFFFAOYSA-N 280.287 2.424 30 40 CEEB Cc1cc(O)n(CCc2c[nH]c3ccccc23)c(=O)c1C#N 96343711 BZHBUIOKPCTVCO-UHFFFAOYSA-N 293.326 2.458 30 40 CEEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3nccs3)C2)C1 96048199 NLOSDCHJZOORRG-DZGCQCFKSA-N 294.420 2.469 30 40 CEEB C[C@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])C[C@@H](C)O1 36774839 SWJZEBJVRVXEBG-AOOOYVTPSA-N 261.281 2.080 30 40 CEEB COc1cc2ccc(/C=N/NC(N)=S)cc2cc1OC 6403909 VSYMKCYFRIJUHM-LZYBPNLTSA-N 289.360 2.024 30 40 CEEB C#Cc1cccc(NC(=O)CNC(=O)c2cccs2)c1 32895268 XQNDOFGMRKIERA-UHFFFAOYSA-N 284.340 2.098 30 40 CEEB CC(C)[C@H](C)N(C)C(=O)COc1ccccc1C#N 35238904 UWVQWRYAVSQXMZ-LBPRGKRZSA-N 260.337 2.440 30 40 CEEB Cc1nc(N(C)C)c(C#N)c(C)c1Br 585146186 KOYUWBVHFWDVHV-UHFFFAOYSA-N 254.131 2.399 30 40 CEEB N#C[C@@H](C(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1 103259615 JGMXYTTVTASKDN-LBPRGKRZSA-N 276.723 2.285 30 40 CEEB Cc1ccc(C(=O)Nc2nnc(CC#N)s2)cc1 1418526 KCLWEGHFTVWDTL-UHFFFAOYSA-N 258.306 2.165 30 40 CEEB CCOC(=O)c1nnsc1N/N=C/[C@@H]1CC=CCC1 1416933 LSSATFXGWIZLOX-TVNQGELYSA-N 280.353 2.469 30 40 CEEB Cc1ccc(C)c(C(=O)O/N=C(\N)c2ccncc2)c1 12655601 VXAKYXCROWUCGK-UHFFFAOYSA-N 269.304 2.176 30 40 CEEB C[C@@H](NC(=O)NCC#Cc1ccccc1)c1ccccn1 45866799 JNTMZNIDUOXNHS-CQSZACIVSA-N 279.343 2.494 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc(C(N)=O)s2)c1 83812754 RBBCZGWAHGRQGF-UHFFFAOYSA-N 270.313 2.081 30 40 CEEB N#CC1(NC(=O)CCc2ccc(F)cc2F)CC1 95433734 SXZPHHCWTKBEJB-UHFFFAOYSA-N 250.248 2.070 30 40 CEEB CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccc(O)cc1 38526462 WKIZYNITOUKXRN-NSHDSACASA-N 265.309 2.027 30 40 CEEB N/C(=N\C1CCCCC1)Nc1ccc([N+](=O)[O-])cn1 225233429 WLAGVVFNAGSQIP-UHFFFAOYSA-N 263.301 2.049 30 40 CEEB C=CCCN(C)[C@H](C(N)=O)c1cccc(Br)c1 93332055 BZKCNEQIYUPQMK-LBPRGKRZSA-N 297.196 2.483 30 40 CEEB O=C(NC[C@@H]1CO1)c1ccc(-c2ccccc2)cc1 95096942 LHIKYCQVSIWCHG-OAHLLOKOSA-N 253.301 2.482 30 40 CEEB N#Cc1cccc([C@@H]2NC(N)=Nc3nc4ccccc4n32)c1 11035560 RSZJVQRCBZQWTF-CQSZACIVSA-N 288.314 2.004 30 40 CEEB O=C1N=C(c2ccccc2)O/C1=N/Nc1ccccc1 6668506 DHDISIXEANXYNQ-OBGWFSINSA-N 265.272 2.416 30 40 CEEB NN=C(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 1720933 ZQZIBLSNZSJIDS-UHFFFAOYSA-N 286.247 2.214 30 40 CEEB Nc1nonc1N/N=C/c1cccc2ccccc12 4481676 IZVKOYGRCCMJQE-OVCLIPMQSA-N 253.265 2.251 30 40 CEEB CCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1Cl 106679724 IFIRDPKPKKLSIK-POHAHGRESA-N 270.668 2.448 30 40 CEEB C[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc(O)c1 10339505 JUKLZQQYDWESQK-BJOHPYRUSA-N 296.330 2.252 30 40 CEEB C[C@@H]1C[C@H]2O[C@H]2C[C@@H]1COC[C@@H]1CC[C@H]2O[C@@H]2C1 100250459 WQMIMIXFXIXJCD-HRJXPNSYSA-N 252.354 2.384 30 40 CEEB Cc1ccc(CNC(=O)c2ccc(C#N)cc2)n1C 23574594 MXTYEQSKZZLIIQ-UHFFFAOYSA-N 253.305 2.135 30 40 CEEB CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-] 48423337 XJBYHVRCLGJPGO-QMMMGPOBSA-N 286.309 2.286 30 40 CEEB C[C@H](C#N)CN(C)C(=O)/C=C/c1ccc2c(c1)OCO2 49425135 WPIOFWIZSHQJDM-DUMNWFOQSA-N 272.304 2.047 30 40 CEEB C=CCNC(=O)CN1CCn2cccc2[C@H]1c1ccccc1 96840006 FWISWRQDRLLDTN-GOSISDBHSA-N 295.386 2.195 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(C)o1 4694710 OYFXPRCNOYIAFN-LBPRGKRZSA-N 258.281 2.057 30 40 CEEB C=CCn1cc(C(=O)NCc2cc[nH]n2)c2ccccc21 71824435 GOLCQOVJOJXVJX-UHFFFAOYSA-N 280.331 2.480 30 40 CEEB C=CCN(c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C1CC1 95458789 YWPATQVNOHCSSD-UHFFFAOYSA-N 296.348 2.153 30 40 CEEB Cc1ccc(CCC(=O)N2CCSC[C@H]2C#N)cc1 95985591 ANXYHOHKZAWFPV-CQSZACIVSA-N 274.389 2.395 30 40 CEEB Cc1ccc(Cn2c(C#N)cc(N)c2N(C)C)cc1 225863586 CNHBNQDNHOFVFJ-UHFFFAOYSA-N 254.337 2.365 30 40 CEEB Cc1ccc(C)c(C/C(O)=N/S(=O)(=O)CCCF)c1 80318402 XEURGYYNSJLONJ-UHFFFAOYSA-N 287.356 2.492 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cc1 96184371 FIWQCPJOPHVOQX-JKSUJKDBSA-N 288.366 2.229 30 40 CEEB CCO[C@H]1C[C@H](NC(=O)NCc2ccc(C#N)c(F)c2)C1 595649216 WTIWACOZSZZLNN-JOCQHMNTSA-N 291.326 2.064 30 40 CEEB Nc1ccc(-c2ccc(/N=C(/C=N/O)NO)cc2)cc1 18192704 UYNRSQQDJCHLCR-CXUHLZMHSA-N 270.292 2.405 30 40 CEEB Cc1c(OCC(N)=O)ccc2c1O/C(=C\c1ccco1)C2=O 5390030 KIOVBTQQGGWOCG-QPEQYQDCSA-N 299.282 2.068 30 40 CEEB Cc1cc(C)c(C#N)c(N2CC(COc3cccnc3)C2)n1 1889093103 ZBAITFAYNYGTJD-UHFFFAOYSA-N 294.358 2.480 30 40 CEEB CC(=O)C1=C(O)C(=O)O[C@H]1c1ccc(Br)cc1 17992635 DWZRJARGFGNJPH-NSHDSACASA-N 297.104 2.448 30 40 CEEB CN1C[C@H](Nc2ccc(Cl)cc2C#N)CCC1=O 77900806 XZTHSAKYYMPAOF-LLVKDONJSA-N 263.728 2.244 30 40 CEEB C#CCNC(=O)N1CCC(C(=O)c2ccc(C)cc2)CC1 56798218 JOVKVGLHPZQHMK-UHFFFAOYSA-N 284.359 2.233 30 40 CEEB C#CC1(NS(=O)(=O)c2ccccc2)CCCCC1 4108978 ABMDMJNBOGXWJV-UHFFFAOYSA-N 263.362 2.301 30 40 CEEB CCC(C)(C)NS(=O)(=O)c1cccc(C#N)c1 5120664 MFSQOMQPHSFCIT-UHFFFAOYSA-N 252.339 2.025 30 40 CEEB Cc1nc(C)n(C[C@H]2CCCCN2CCCC#N)n1 70020960 RHUFWOGHZXQZHD-CQSZACIVSA-N 261.373 2.053 30 40 CEEB N#Cc1ccc(CNC(=O)N[C@H](CO)c2ccccc2)cc1 71926206 BESBYDZHHSGSSR-MRXNPFEDSA-N 295.342 2.091 30 40 CEEB N#Cc1cc(F)ccc1CN1CCC[C@H](Cn2cncn2)C1 69925067 YTBPAVQJVQHFAS-ZDUSSCGKSA-N 299.353 2.201 30 40 CEEB CC[C@H](NC(=O)NCc1cccc(C#N)c1)c1noc(C)n1 84734870 IUKPLMZJRSDODX-ZDUSSCGKSA-N 299.334 2.200 30 40 CEEB C=CCCN[C@H](C)c1ccc(S(C)(=O)=O)c(F)c1 96491991 ZBOUVJACSJUMHE-SNVBAGLBSA-N 271.357 2.456 30 40 CEEB Cc1ccoc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378104 NVPYQGPJVZYUDG-UHFFFAOYSA-N 282.299 2.363 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccoc1 253378299 ZXWHGTIELFWJIP-XHSDSOJGSA-N 277.364 2.462 30 40 CEEB C#CCNC(=O)CNC1(c2ccc(Cl)cc2)CCC1 69666871 RSYDCXRDDVUAIU-UHFFFAOYSA-N 276.767 2.058 30 40 CEEB N#Cc1ccc(O)c(NC(=O)c2[nH]nc3c2CCCC3)c1 75093084 FRTSHSFCBYCMRE-UHFFFAOYSA-N 282.303 2.118 30 40 CEEB N#CC1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1 195404782 GGOPIKIEKOUGTK-UHFFFAOYSA-N 283.253 2.476 30 40 CEEB CC(=O)/C(C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)=C(/C)O 16136418 RZRPFERSMJNFRY-IZZDOVSWSA-N 294.219 2.107 30 40 CEEB C[C@@H](Oc1ccccc1C#N)C(=O)NC1CCCC1 3514035 LJBQDEPQHXHLEY-LLVKDONJSA-N 258.321 2.384 30 40 CEEB C=C(C)CN1CCC(NC(=O)c2n[nH]c3ccccc23)CC1 106039539 GGLUFCXCZNPTBK-UHFFFAOYSA-N 298.390 2.333 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COCc1ccccc1OC 58268186 KLHWQRYSCNVLGK-MRXNPFEDSA-N 291.391 2.247 30 40 CEEB Cc1ccc2cccc(C(=O)N[C@H](C#N)[C@@H]3CCOC3)c2n1 95400507 BVRKUWJPDCPSIN-UKRRQHHQSA-N 295.342 2.202 30 40 CEEB N#Cc1ccc(COc2ccc(-n3cnnn3)cc2)cc1 2647164 IFOFZRYFRQYUFC-UHFFFAOYSA-N 277.287 2.113 30 40 CEEB O=S(=O)(/N=C(\O)C=C(C1CC1)C1CC1)N1CCCCC1 48869641 LWDLKEMXELYWFH-UHFFFAOYSA-N 298.408 2.420 30 40 CEEB CNC(=S)N/N=C/c1cc(C)n(CC(C)C)c1C 6608160 DBHALTLTNDRLNY-VIZOYTHASA-N 266.414 2.189 30 40 CEEB COCc1cc(/C=C\C(=O)c2ccn(C)n2)ccc1OC 6828248 JRMHLPLCJXVSNP-XQRVVYSFSA-N 286.331 2.471 30 40 CEEB C=C(Cl)CN1CCNC(=O)C[C@@H]1c1ccccc1 89893907 UXEPITPFOUVBAN-CYBMUJFWSA-N 264.756 2.302 30 40 CEEB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)C2(C#N)C#N)cc1 218344444 TTWLAMCXDAYKJO-ZIAGYGMSSA-N 288.372 2.183 30 40 CEEB C[Si](C)(C)C#C[C@H](O)C[S@@](=O)c1ccccc1 195767747 QNQPBFFEHACGBI-BLLLJJGKSA-N 266.438 2.036 30 40 CEEB C=CCN1CC[C@H]2[C@H]1CCN2Cc1c(C)noc1C 96184325 XGGLAMOMZZVEOZ-CABCVRRESA-N 261.369 2.126 30 40 CEEB C[C@@H](O)[C@H]1CCCN(Cc2cc(C#N)cs2)C1 97162212 PTYPNEUNWQGRSO-PWSUYJOCSA-N 250.367 2.213 30 40 CEEB CCOC(=O)CCC(=O)/C=C/c1ccc2c(c1)OCO2 1570920 DHWDWEXNPWBBQR-HWKANZROSA-N 276.288 2.341 30 40 CEEB N#Cc1cccnc1SCC(=O)N1CCCCCC1 7051398 WOWQVWDNNMWAPX-UHFFFAOYSA-N 275.377 2.448 30 40 CEEB N#Cc1ccc(CO/N=C2\CCCc3nonc32)cc1 93787 INBVAFLTJZFDDQ-FOWTUZBSSA-N 268.276 2.198 30 40 CEEB C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCC(=O)N1 60451231 IONGUCIZNOJUGW-JTQLQIEISA-N 298.795 2.195 30 40 CEEB N/C(=N/O)[C@H](O[C@@H]1CCCCO1)c1ccccc1 5666531 VMFUVRVSMBFNEG-VXGBXAGGSA-N 250.298 2.017 30 40 CEEB COc1ccccc1N/N=C1\C(=N)NN=C1c1ccccc1 5800224 UIESNVAJFSTDEV-UHFFFAOYSA-N 293.330 2.448 30 40 CEEB CC[C@@H](C)OCc1nc(-c2ccc(C#N)cn2)no1 90108030 VFCRIZZJIFWFMX-SECBINFHSA-N 258.281 2.318 30 40 CEEB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC#N)C2=O)cc1 8274989 WEHFPYLXPAFULD-OAHLLOKOSA-N 271.320 2.101 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2Cl)S1 18255058 WZYYUUQPBNACGQ-POHAHGRESA-N 280.736 2.446 30 40 CEEB N#Cc1ncn(Cc2cnc(-c3ccc(Cl)cc3)nc2)n1 95414682 SLTYNARENZSQSX-UHFFFAOYSA-N 296.721 2.308 30 40 CEEB C/N=C1/S/C(=C/c2cc3c(cc2C)OCO3)C(=O)N1C 408930447 XFMSDRVCIWCCNF-XEIHTPIFSA-N 290.344 2.256 30 40 CEEB C#CCOC(=O)c1cc(N)ccc1N1CCCC[C@@H]1C 226278720 GAXXGKKHAVPZBI-LBPRGKRZSA-N 272.348 2.438 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225876170 JPAROQWWDCHDJG-UHFFFAOYSA-N 289.310 2.155 30 40 CEEB CN(CC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O 52638609 DLVJBLCKFWEMJN-NWDGAFQWSA-N 271.147 2.407 30 40 CEEB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1cnc(C#N)n1 14142957 BRFBCYSZYSOPGC-UPJWGTAASA-N 290.367 2.154 30 40 CEEB C=CC/C(C(=O)OC)=C(\C(=O)OC)N(CCC)CCC 16958830 WOWVMORDTNAQDD-SEYXRHQNSA-N 283.368 2.285 30 40 CEEB CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O 5173989 BAORLHWQIUDVER-UHFFFAOYSA-N 293.346 2.199 30 40 CEEB CC(C)C[C@H](CO)NC(=O)Nc1cccc(C#N)c1 40794170 YCZGMCYVFOXBPQ-CYBMUJFWSA-N 261.325 2.087 30 40 CEEB CCc1c(Br)cc(C#N)n1CCOC 225305968 CFJSMPAHULPIFH-UHFFFAOYSA-N 257.131 2.331 30 40 CEEB C#Cc1cccc(NC(=O)CN(C)C(=O)C[C@H]2C=CCC2)c1 40554100 UMDUUSDSBIVVFE-HNNXBMFYSA-N 296.370 2.421 30 40 CEEB N#Cc1ccc(N2CCN(c3ccccc3F)CC2)nc1 32869429 UPIVOWQVPLBFSZ-UHFFFAOYSA-N 282.322 2.419 30 40 CEEB C[C@H]1CCc2c(/C(O)=N/S(C)(=O)=O)csc2C1 77943311 FUNXOAAUHUGMJA-ZETCQYMHSA-N 273.379 2.137 30 40 CEEB CCCCCCCCCC1C(=O)NC(=O)NC1=O 1598241 PDFZDDDFBSFXNI-UHFFFAOYSA-N 254.330 2.109 30 40 CEEB O=C(C[n+]1ccccc1)[C@H]1CCc2ccccc2C1 1598314 FABJJFAIQVTUSS-INIZCTEOSA-N 252.337 2.348 30 40 CEEB O=C1Nc2ccccc2/C1=N/n1cnc2ccccc21 3191845 NBDLXSQWVGVBCR-UHFFFAOYSA-N 262.272 2.241 30 40 CEEB C=CC[C@](O)(CCN1CCOCC1)c1ccc(F)cc1 27346131 ZLVUTTHRIHECER-INIZCTEOSA-N 279.355 2.312 30 40 CEEB Cn1c(C2CC2)nc2c1CCN(C[C@H](C#N)CCC#N)C2 84310813 CKCZXJMDXYHWBV-LBPRGKRZSA-N 283.379 2.099 30 40 CEEB C[C@H]1CCC[C@@]1(C#N)NC(=O)c1ccc(-n2cnnc2)cc1 96004689 GNJPARCWXCVFJZ-LRDDRELGSA-N 295.346 2.079 30 40 CEEB Cc1c(/C=C/c2nc3c(c(=O)[nH]2)CCCC3)cc(C#N)n1C 83536360 RBMNDCISMMTETN-BQYQJAHWSA-N 294.358 2.338 30 40 CEEB N#CC1(NC(=O)c2nccc3ccccc23)CCC1 69513498 TZOFMWSBWHEPLQ-UHFFFAOYSA-N 251.289 2.411 30 40 CEEB C#CCNC(=O)CSc1ncnc2sc(C)c(C)c12 9995955 VMGFTUFTZHQYNT-UHFFFAOYSA-N 291.401 2.150 30 40 CEEB N#Cc1ccc(N2CCN(c3cccc(Cl)c3)CC2)nn1 301843526 RNHJFEXVLUAKAP-UHFFFAOYSA-N 299.765 2.328 30 40 CEEB N#C[C@@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCC2 3852154 DLBCYWUPKRCDPL-QFYYESIMSA-N 295.367 2.385 30 40 CEEB biogenic C=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](C(=O)OC)C1 199750919 GGCLQRQLUORGAH-KBPBESRZSA-N 289.331 2.421 30 40 CEEB C[C@@H](CC#N)N1CCN(C(=O)C(C)(C)c2ccccc2)CC1 47265959 IOBMJARBYSJBPB-HNNXBMFYSA-N 299.418 2.411 30 40 CEEB C=CCNC(=O)NCC1(c2cccs2)CCOCC1 38593389 VZDZJKWRNMKCJY-UHFFFAOYSA-N 280.393 2.282 30 40 CEEB N#Cc1cccc(OS(=O)(=O)c2cccs2)c1 12764308 UGRHELAAEPLLSS-UHFFFAOYSA-N 265.315 2.387 30 40 CEEB CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 16884064 PZAWACKLWSSUMI-CQSZACIVSA-N 289.404 2.134 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1ccccc1OC(C)C 100965455 HFBCDKNMYWRBPY-WQLSENKSSA-N 264.277 2.271 30 40 CEEB CCOC(=O)c1c(C)[nH]c(C(=O)OCCCC#N)c1C 21712334 LLKADSKIGATTIX-UHFFFAOYSA-N 278.308 2.269 30 40 CEEB COc1ccc(C(=O)n2c(C)cc(C)c(C#N)c2=O)cc1 480239 CKSQCYNEUHXHAW-UHFFFAOYSA-N 282.299 2.034 30 40 CEEB C=CCNC1=NN=C(c2ccc(NC(C)=O)cc2)CS1 12569018 RXZQNWYTEJQCGD-UHFFFAOYSA-N 288.376 2.228 30 40 CEEB CN(Cc1ccccc1)C[C@H](C#N)[C@H](O)c1ccccn1 58046874 WTHWFIFQVKTAEV-RDJZCZTQSA-N 281.359 2.387 30 40 CEEB N#Cc1ccc([C@@H]2NCCc3cc(O)c(O)cc32)cc1 66091761 CZNDYEUAASPGRY-INIZCTEOSA-N 266.300 2.205 30 40 CEEB COc1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1 6953571 NNKOFXGJNFKPAD-UHFFFAOYSA-N 280.327 2.412 30 40 CEEB C=C(C)CN(CC)C(=O)Cc1cn2ccccc2n1 69416611 AEEBAGFOOLDZFQ-UHFFFAOYSA-N 257.337 2.301 30 40 CEEB COc1cc(C#CBr)c(OC)c2c1OCO2 65336721 MUKPZAFAUDKLMB-UHFFFAOYSA-N 285.093 2.136 30 40 CEEB C=CS(=O)(=O)c1ccc(C(F)(F)F)cc1C#N 35322358 VOPUBNVXWZUIDX-UHFFFAOYSA-N 261.224 2.494 30 40 CEEB N#CCCC[S@@](=O)c1ccc(Br)cn1 123439674 KJTNXIXFMIVREA-AWEZNQCLSA-N 273.155 2.255 30 40 CEEB CCNC(=S)N/N=C/c1cccn1-c1ccc(F)cc1 33704198 SGSFRUWPGKFLSL-LICLKQGHSA-N 290.367 2.434 30 40 CEEB C#CCCCCC(=O)Nc1ncccc1NC(C)=O 135257345 CBDAGWRNSDMLLM-UHFFFAOYSA-N 259.309 2.172 30 40 CEEB CC(C)(C)C1=CCN(CC/N=C(/O)c2cncnc2)CC1 329087407 HGUWJRPMAUGVEA-UHFFFAOYSA-N 288.395 2.459 30 40 CEEB CC1=CC(=O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@@H](O)C1 222359668 IDUCKAORVITGQK-ATGSNQNLSA-N 252.354 2.070 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)C2CC=CC2)s1 83150715 YCCBOVDLDKBMCQ-UHFFFAOYSA-N 286.378 2.371 30 40 CEEB C=C(C)CCOC(=O)c1cnc2ccc(C)cn2c1=O 96442854 FOKPJODBBBJKDX-UHFFFAOYSA-N 272.304 2.126 30 40 CEEB COc1ccc(CNc2cnccc2CO)cc1C#N 95448708 LQTCMDBWKFQMSW-UHFFFAOYSA-N 269.304 2.066 30 40 CEEB C[C@H]1CCCN(Cc2ccc(F)c(C#N)c2)[C@@H]1CO 96487487 CIKLBJUQHVYKDH-XHDPSFHLSA-N 262.328 2.290 30 40 CEEB C/C(=C\C(=O)Nc1sc2c(c1C#N)CCCC2)C(=O)O 5827748 YHQKWGJYMQVDEW-SOFGYWHQSA-N 290.344 2.468 30 40 CEEB Cc1cnccc1O[C@H]1CCN(c2cccc(C#N)n2)C1 1889089387 ZDQQNNZZONHZRO-AWEZNQCLSA-N 280.331 2.314 30 40 CEEB CC1=C[C@H](C)[C@@H](COC(=O)C[N+]2(C)CCOCC2)[C@H](C)C1 101222121 IQEPDWNNDXWUOP-ARFHVFGLSA-N 296.431 2.245 30 40 CEEB Cc1cccc(C)c1-n1nnnc1S[C@H](C)C#N 21541952 VTWWGUAKPKEAQY-SNVBAGLBSA-N 259.338 2.283 30 40 CEEB N#CCSc1nc2ccccc2c(=O)n1C1CC1 2800233 PFEOWJFJJRUNQL-UHFFFAOYSA-N 257.318 2.347 30 40 CEEB C/C(Cl)=C\CN1C(=O)/C(=N\O)c2ccccc21 100548007 YEXYAWYTGLWWJG-SQKGQWCESA-N 250.685 2.354 30 40 CEEB N#Cc1cccc(CN2CCCN3CCC[C@@H]3C2)c1 60079666 NZJFWPIBXBBSFR-MRXNPFEDSA-N 255.365 2.228 30 40 CEEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccccc1 9260880 VEPSCHSWLHFWMM-CQSZACIVSA-N 295.346 2.331 30 40 CEEB CO[C@H]1CCC[C@@H]1OC(=O)c1sccc1C#N 95944875 ZRHAPVYAQRGUFZ-UWVGGRQHSA-N 251.307 2.344 30 40 CEEB C[C@H](CC#N)N(C)C(=O)Nc1ccn(Cc2ccncc2)n1 86297547 KVDZLCMFOUGHEG-GFCCVEGCSA-N 298.350 2.092 30 40 CEEB C#CCOC(=O)c1ccc(-c2cc(N)ccc2OC)o1 73640403 ZRASHHUZYHOYCL-UHFFFAOYSA-N 271.272 2.327 30 40 CEEB Cc1cc(C)nc(N/N=C\c2cc([N+](=O)[O-])ccc2O)n1 36202287 QKOQSCLNIXHMIY-AUWJEWJLSA-N 287.279 2.153 30 40 CEEB C=CCCCN(c1ccc(C#N)cc1)S(C)(=O)=O 77238963 PPKOBMURZSIGBE-UHFFFAOYSA-N 264.350 2.290 30 40 CEEB C=CCNc1nn(-c2cccc(Cl)c2)nc1C(=O)O 256045767 AXRNYKMDHRFKMO-UHFFFAOYSA-N 278.699 2.217 30 40 CEEB C=CCNC(=O)CCCC(=O)Oc1ccccc1F 5225147 XLXLQSKFFYFOEH-UHFFFAOYSA-N 265.284 2.204 30 40 CEEB N#Cc1cccc(C(=O)N2CCC(F)(F)CC2)c1 404734276 DNMGPNZIDHPWLS-UHFFFAOYSA-N 250.248 2.430 30 40 CEEB CC1=CC(C)(C)N2C(=O)/C(=N/N)c3cc(C)cc1c32 100981892 FPLDJHCJHFWVHD-SFQUDFHCSA-N 255.321 2.200 30 40 CEEB C[C@H](c1ccc(Cl)cc1)N(C)CC(=O)NCCC#N 32777552 WOEDZVJWGPWHRP-LLVKDONJSA-N 279.771 2.363 30 40 CEEB C=CCOC(=O)Nc1cccc(OC(=O)NC)c1 1756330 HXMYPPHDBVVEBP-UHFFFAOYSA-N 250.254 2.139 30 40 CEEB Cc1cc(C)n(CCOC(=O)c2ccc(C#N)cc2)n1 42776892 ZFTIIGDNDHVAQM-UHFFFAOYSA-N 269.304 2.229 30 40 CEEB C=CCn1nnc(NC(=O)c2cccc(Cl)c2Cl)n1 10010725 NCZRYMHAJQXQCJ-UHFFFAOYSA-N 298.133 2.418 30 40 CEEB CN(CCC#N)Cc1ccc(C(=O)NCC(F)(F)F)cc1 26154461 VWSNRHRHBJXKQO-UHFFFAOYSA-N 299.296 2.324 30 40 CEEB N#CCN(CC#N)C(=O)CCc1ncc(-c2ccccc2)o1 58218525 SDEBMPSKJBTFRS-UHFFFAOYSA-N 294.314 2.150 30 40 CEEB N#CCCN1CCC[C@@H](C(=O)NC2CCCCC2)C1 49442803 ZZAGZBVZJLHOHY-CYBMUJFWSA-N 263.385 2.061 30 40 CEEB CC(C)COc1ccc(CC(=O)n2ncc(C#N)c2N)cc1 71883667 QEZLACGWSZGPON-UHFFFAOYSA-N 298.346 2.255 30 40 CEEB CC#CCN1C(=O)N[C@@](C)(c2ccc(Cl)cc2)C1=O 71921895 NQTMYUHEFZEMLY-AWEZNQCLSA-N 276.723 2.130 30 40 CEEB Cc1ccc(N/N=C(\C=O)C(=O)c2ccncc2)cc1 8670727 JSSCFAOMJYSWJY-NBVRZTHBSA-N 267.288 2.240 30 40 CEEB CN(CC#N)[C@H]1CCN(c2ccc(F)c(Cl)c2)C1=O 97045687 XVJMIWPPHKPDKB-LBPRGKRZSA-N 281.718 2.040 30 40 CEEB CCN(C[C@H](C)C#N)c1nc2ccccn2c1[N+](=O)[O-] 75105825 IXMKZRSOVBQITD-SNVBAGLBSA-N 273.296 2.228 30 40 CEEB C#CCCCC(=O)NCCc1cnn(Cc2ccccc2)c1 521396311 KVPZKOJQVNWCNW-UHFFFAOYSA-N 295.386 2.394 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1F 85572410 SEYDZBWIWCRVDO-CYBMUJFWSA-N 272.283 2.295 30 40 CEEB N#Cc1csc(CN2CCN(Cc3ccncc3)CC2)c1 97376986 WLEWUZRPXMWYNW-UHFFFAOYSA-N 298.415 2.333 30 40 CEEB CC(C)(C)COS(=O)(=O)c1ccc([N+](=O)[O-])cc1 98174843 PAIGEEPTQLAZGY-UHFFFAOYSA-N 273.310 2.346 30 40 CEEB CCOC(=O)C#CC1CCN(C(=O)OC(C)(C)C)CC1 139802743 HXGWZDAAOBZZDO-UHFFFAOYSA-N 281.352 2.200 30 40 CEEB C[C@H]1CN(C)[C@H](C)C[C@@]1(O)C#CCN(C)c1ccccc1 12437317 GDXDUROGMQXTIE-JZXOWHBKSA-N 286.419 2.217 30 40 CEEB O=C1C=C(O)[C@H](n2cncn2)[C@H](c2cc(F)ccc2F)C1 13598802 UQDSLURICQRQJA-SMDDNHRTSA-N 291.257 2.296 30 40 CEEB N#Cc1ccc(OCC(=O)NCc2ccccc2)cc1 5108871 BZQFBQPOYFEUTM-UHFFFAOYSA-N 266.300 2.253 30 40 CEEB N#Cc1ccsc1NC(=O)CN1CCCCCC1 127954 BSSCDFKRFPVMJQ-UHFFFAOYSA-N 263.366 2.434 30 40 CEEB COc1ccc(OCc2ccc(C#N)cc2)c(C(N)=O)c1 51970683 ROAUVMHGQONLDK-UHFFFAOYSA-N 282.299 2.245 30 40 CEEB CCc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)cc1 103502649 HVLLVWFDUIAAML-AWEZNQCLSA-N 270.332 2.194 30 40 CEEB CC1=CC(=O)/C(=C(/C)NCc2ccccc2)C(=O)O1 103171908 UUVRBECEGDMLLS-SDNWHVSQSA-N 257.289 2.080 30 40 CEEB N#C[C@H]1CC[C@H](OC(=O)c2ccc3c(c2)OCO3)C1 89800371 GZTIOLKHLLKMLN-ONGXEEELSA-N 259.261 2.264 30 40 CEEB C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(N)=O 3359909 WNDPAUFJWGXIGB-NSHDSACASA-N 266.300 2.478 30 40 CEEB N#Cc1cccnc1NCCNc1cccc(F)c1C#N 48367024 WHMKUVRPYUCRLX-UHFFFAOYSA-N 281.294 2.488 30 40 CEEB N#Cc1ccccc1OS(=O)(=O)c1ccc(Cl)nc1 5120650 IQBDLEKZXFGXMT-UHFFFAOYSA-N 294.719 2.374 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)N1CCCCCC1 5629836 JCBSEFPCPVOTPT-UHFFFAOYSA-N 288.347 2.348 30 40 CEEB N/N=C1\C(=O)Nc2cc3oc4ccccc4c3cc21 5777059 BIVHAHSRZOAVQR-UHFFFAOYSA-N 251.245 2.201 30 40 CEEB C[C@H](Sc1nncs1)C(=O)NC1(C#N)CCCCC1 7194874 YTXDBEDZTAFUIT-VIFPVBQESA-N 296.421 2.361 30 40 CEEB Cc1nccc(N(CCN(C)C)Cc2ccc(C#N)cc2)n1 97227811 FXIMTDXFVLWUNW-UHFFFAOYSA-N 295.390 2.225 30 40 CEEB C#CCOCCc1nc(-c2cc(F)c(F)c(F)c2)no1 89261843 QJANJEQTFNGJQS-UHFFFAOYSA-N 282.221 2.346 30 40 CEEB CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)cc1 36619675 VQLORBIWNTXFLQ-CQSZACIVSA-N 289.331 2.390 30 40 CEEB CSc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)n1 504174678 JDUBECJIWRZDAR-UHFFFAOYSA-N 265.187 2.411 30 40 CEEB COc1cccc(C#CCOC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1 107069669 ICEGOSKTWKSRCC-OWCLPIDISA-N 286.327 2.157 30 40 CEEB CCCNC(=O)c1c(C)oc(-n2cccc2)c1C#N 9722376 YLWNOKCREMSHIG-UHFFFAOYSA-N 257.293 2.390 30 40 CEEB C[C@H]1C[C@@H](C)CN(C(=O)COc2ccccc2C#N)C1 3445362 RPGGPUPPDMSWDV-BETUJISGSA-N 272.348 2.442 30 40 CEEB Cc1nn(-c2ccccn2)c2c1C(=N/O)/C(=N/O)C(C)(C)C2 6389868 SYVZHXINFRVOJA-SXQSXHJWSA-N 299.334 2.167 30 40 CEEB COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCC1 548613 ZJGAXVGKIMESIE-LLVKDONJSA-N 296.330 2.010 30 40 CEEB CN(C(=O)c1ccc(F)cc1[N+](=O)[O-])C1(C#N)CCC1 97081442 AGANTETWQMJDGN-UHFFFAOYSA-N 277.255 2.252 30 40 CEEB C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C 4962893 IOGFBFUSBVLQMS-VZJVUDMVSA-N 262.305 2.290 30 40 CEEB Cn1cc(-c2ccnc(NCc3ccc(C#N)cc3)n2)cn1 23430528 OEEADRWNJMVGEZ-UHFFFAOYSA-N 290.330 2.361 30 40 CEEB C=CCN1C(=O)S[C@@H](Cc2cccc(OC)c2O)C1=O 1402327 GYKUKHSYLHJQMZ-NSHDSACASA-N 293.344 2.193 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2c(O)cccc2F)cc1 72301032 ZJKWAUPRJIIITE-UHFFFAOYSA-N 292.291 2.204 30 40 CEEB CCCOC[C@H]1C[C@@H](CC#CCN2CCCCC2)C(=O)O1 1901260 FOAPWBONMVQNEN-HZPDHXFCSA-N 293.407 2.224 30 40 CEEB biogenic C=CCSc1nc(=O)n2cc(Cl)ccc2n1 2171513 QOHWWXANWACXOV-UHFFFAOYSA-N 253.714 2.021 30 40 CEEB C=CCNC(=O)C(=O)N[C@@H](C)c1cc(C)c(C)cc1C 22540444 YJNYFYDPPTXHNI-ZDUSSCGKSA-N 274.364 2.091 30 40 CEEB Cn1cc(/C=N\N2C(=O)CSC2=S)c2ccccc21 409333753 VNKYZIBZQRMBFG-NSIKDUERSA-N 289.385 2.373 30 40 CEEB CCN(CC)/C(N)=N/Cc1cc2c(cc1OC)C[C@@H](C)O2 97020271 NKXSFKSICCBEJS-LLVKDONJSA-N 291.395 2.175 30 40 CEEB CCc1nc(C#N)c(N/N=C/c2cccc([N+](=O)[O-])c2)o1 15230887 UKJLTHBBNMFBAG-OVCLIPMQSA-N 285.263 2.463 30 40 CEEB CC[C@@H](C)[C@H](N/C(O)=N/Cc1ccccc1)C(=O)O 82076638 CXWLDMYMSFWKKP-PWSUYJOCSA-N 264.325 2.190 30 40 CEEB C#C[C@H](Cc1ccccc1)OC(=O)c1c(C)cc(C)[nH]c1=O 97113095 FCIRKIKAHIDLFS-OAHLLOKOSA-N 295.338 2.393 30 40 CEEB Cc1ccc(-c2nnc(Cn3cnc(C#N)c3C#N)o2)cc1 97379997 XBIDBIUNNYUYKQ-UHFFFAOYSA-N 290.286 2.033 30 40 CEEB CCOc1ccc(/C=N/n2c(C)nnc2S)cc1 5547799 UHYUTDLNQACCFN-MDWZMJQESA-N 262.338 2.156 30 40 CEEB COc1ccccc1[C@@H]1NC(=S)NC2=C1C(=O)CCC2 2601617 OACMDXIPFIJKCP-AWEZNQCLSA-N 288.372 2.221 30 40 CEEB N/C(=N\O)c1ccccc1N1CCc2ccccc2C1 20075936 VZCITDIJNSOOHJ-UHFFFAOYSA-N 267.332 2.344 30 40 CEEB CC(=O)c1ccccc1NCC(=O)N[C@](C)(C#N)C(C)C 40468848 BJHTZXXOKKGUTG-MRXNPFEDSA-N 287.363 2.356 30 40 CEEB N#Cc1cccc(NCC(=O)NCCc2ccc(F)cc2)c1 21889512 TYEYWXKBBSLCGD-UHFFFAOYSA-N 297.333 2.468 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1cccc(C#N)c1 22453670 HHXQHVPLYUJJMG-UHFFFAOYSA-N 264.350 2.145 30 40 CEEB N#CCN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CC1 58049210 GBNFJASBFHSKBB-UHFFFAOYSA-N 299.290 2.133 30 40 CEEB N#Cc1ncn(Cc2ccc(OCc3ccccn3)cc2)n1 58244884 LTBNSYBZWCMWLW-UHFFFAOYSA-N 291.314 2.172 30 40 CEEB C/C(=C\C(=O)c1ccc(C)cc1)N1CCC[C@H]1C(N)=O 13150329 MSVCNBGCZCAWKM-WONIAPNHSA-N 272.348 2.031 30 40 CEEB CC(C)(C)OC(=O)NC[C@H](N)c1ccc(C#N)cc1 19796199 ZJNKSPDTTKZYJZ-LBPRGKRZSA-N 261.325 2.083 30 40 CEEB N#CCN(CC#N)C(=O)/C=C/c1ccccc1Cl 4508034 JEEKSWUFEUXBOL-AATRIKPKSA-N 259.696 2.229 30 40 CEEB C/C(=N/OC(=O)c1c(F)cccc1F)c1cnccn1 5624679 QNXWCDBVGZGBCM-LSCVHKIXSA-N 277.230 2.336 30 40 CEEB N/N=C1/C[C@@H](c2ccccc2)N(c2ccccc2)C1=O 4858084 HJCTWRHUEAEJEY-LSVCFVEQSA-N 265.316 2.479 30 40 CEEB CC#CCNC(=O)NCCc1cccc2cccnc12 95977466 RTZNXSIHTHANHA-UHFFFAOYSA-N 267.332 2.100 30 40 CEEB CCCCCCCNC(=O)CCC(=O)NCCC 98045214 ZZZUMNWUGQQMMY-UHFFFAOYSA-N 256.390 2.379 30 40 CEEB CC[C@@H](CSc1ccccc1)NS(=O)(=O)CC#N 95439850 WKQZHYXAAUWRKX-NSHDSACASA-N 284.406 2.000 30 40 CEEB C[C@@H](O[C@@H]1CC(=O)C[C@H]2C(=O)C=CC(=O)[C@H]12)c1ccccc1 5839838 BZHHDXHGZFULPI-VUYXQBRFSA-N 298.338 2.436 30 40 CEEB N#Cc1ccc(COC(=O)[C@H]2COc3ccccc3O2)cc1 6536020 WJLQLSBVFZQMNG-MRXNPFEDSA-N 295.294 2.441 30 40 CEEB N#CC1(NC(=O)COc2cccnc2Cl)CCCC1 78791504 BCSXGMUECXYTKC-UHFFFAOYSA-N 279.727 2.066 30 40 CEEB CCCc1nn2c(N)c(C#N)nnc2c1-c1ccccc1 20636128 CJURELCUWBHKFK-UHFFFAOYSA-N 278.319 2.198 30 40 CEEB CC(=O)c1csc(C(=O)N(C)[C@H](C)CC#N)c1 106771876 GSAAFCKMHQIRDY-MRVPVSSYSA-N 250.323 2.325 30 40 CEEB C=CCO[C@H](C)C(=O)N(CC)Cc1ccc2c(c1)OCO2 58312596 AJQGSSYOTBMPPN-GFCCVEGCSA-N 291.347 2.355 30 40 CEEB CC#CCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 97162157 JWWLHSJLJRVLGR-UHFFFAOYSA-N 252.657 2.001 30 40 CEEB Cc1cc(O)cc(C(=O)NCC#Cc2ccccc2)c1 84085934 OMOCSQSWSHGDIB-UHFFFAOYSA-N 265.312 2.482 30 40 CEEB C=C(C)CN(CC)C(=O)NCc1cn(-c2ccccc2)nn1 88621775 XSXWJDHXKNZOSP-UHFFFAOYSA-N 299.378 2.375 30 40 CEEB CO[C@@H]1CCCN(C(=O)/C=C/c2cccc(C#N)c2)C1 76245223 DVEXEQYBRZISKJ-MVGZEHJDSA-N 270.332 2.209 30 40 CEEB Cc1cc(N2CCCCC2)nc(N2CCN(C)CC2)c1C#N 71283237 ZMILPTPFRKWOQM-UHFFFAOYSA-N 299.422 2.004 30 40 CEEB C=CCn1c(N)nnc1SCc1ccc(OCC)cn1 83596393 FIGHWKVYSATBKB-UHFFFAOYSA-N 291.380 2.132 30 40 CEEB CC(C)NCCN1CCC(Oc2cccc(C#N)c2)CC1 193436662 LOZQGAVSLZMXIE-UHFFFAOYSA-N 287.407 2.399 30 40 CEEB N#Cc1ccc(C(=O)NCC[C@@H](O)c2ccccc2)cc1 81250451 SNRNEYAVXRUKRI-MRXNPFEDSA-N 280.327 2.412 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)C[C@H]1C=CCC1)CCO2 253374085 LCDBDOVYKZHCNN-KLZNWCGWSA-N 291.391 2.304 30 40 CEEB COC(=O)/C=C/c1ccccc1B1OC(C)(C)C(C)(C)O1 195866244 MKIRIGDAQDTRDN-ZHACJKMWSA-N 288.152 2.172 30 40 CEEB CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1 37977432 QRETVCVWASMTRQ-UHFFFAOYSA-N 258.369 2.466 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)Nc1nonc1N2 12321765 HKUVJDPQOJPRBQ-CYBMUJFWSA-N 298.302 2.361 30 40 CEEB C=CCn1c(C)nnc1SCc1cccc(C(N)=O)c1 47438609 KVEOOXOOMJKWSJ-UHFFFAOYSA-N 288.376 2.164 30 40 CEEB N/C(Cc1ccccc1)=N\OC(=O)c1ccccc1 4416238 FZZYITMHWMCGJB-UHFFFAOYSA-N 254.289 2.358 30 40 CEEB Cc1c(OCC#N)ccc2c3c(c(=O)oc12)CCC3 1778822 RUDBBLURUAUHMI-UHFFFAOYSA-N 255.273 2.493 30 40 CEEB CS(=O)(=O)/N=C(\O)c1occc1COc1ccccc1 48480483 YEOXZEOXZUEBOZ-UHFFFAOYSA-N 295.316 2.123 30 40 CEEB C[C@H](C#N)NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 95439296 XUINNLQOJGEBOM-ZCFIWIBFSA-N 296.245 2.035 30 40 CEEB c1ccc2s/c(=N/N=C3/CN4CCC3CC4)[nH]c2c1 15012001 IIKVWUXHPHYCLG-VBKFSLOCSA-N 272.377 2.212 30 40 CEEB N#Cc1cccc(CSc2nnnn2C2CC2)c1 8232174 XFTMBWNNJBDYPV-UHFFFAOYSA-N 257.322 2.172 30 40 CEEB CC[C@@H](C)S(=O)(=O)/N=C(\O)c1cscc1C 97107169 UZXXKRITAMADLW-MRVPVSSYSA-N 261.368 2.489 30 40 CEEB CC(C)(C#N)C(=O)N1CCO[C@H](CCc2ccccc2)C1 97111830 HICAALAOJJYOHQ-OAHLLOKOSA-N 286.375 2.396 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1[C@@H](C)CCC[C@@H]1C 28295193 MOTGQRKAMWOHKT-SOUVJXGZSA-N 267.413 2.429 30 40 CEEB COc1ccc([C@@H]2NC(=S)N(C)C(C)=C2C(C)=O)cc1 76240194 SSTJQWMHBQNZJR-AWEZNQCLSA-N 290.388 2.419 30 40 CEEB C=CCN1C(=O)N/C(=C/c2cn(C)c3ccccc23)C1=O 39556793 MIBLJFKIHRLXJD-UKTHLTGXSA-N 281.315 2.257 30 40 CEEB C=CCN(C)C(=O)Nc1cccc(C(=O)NC)c1C 195571162 RXEOYJZWTYEEGH-UHFFFAOYSA-N 261.325 2.004 30 40 CEEB Cc1nn(C(C)(C)C)c(=O)n1Cc1cc(F)ccc1C#N 96501872 RXWYNVGLEZDZPI-UHFFFAOYSA-N 288.326 2.167 30 40 CEEB C=CCOCc1cncc2c1CCN(Cc1nccn1C)C2 248116650 IUTNNIHTYUSZTR-UHFFFAOYSA-N 298.390 2.076 30 40 CEEB C=CCNc1nn(-c2ccc(C)cc2C)nc1C(=O)O 256045761 AWZTWVBGGHDPKY-UHFFFAOYSA-N 272.308 2.180 30 40 CEEB Cc1cc(NC(=O)OCC(F)(F)F)n(CCC#N)n1 57217540 FCAKUKDOYOUAQP-UHFFFAOYSA-N 276.218 2.216 30 40 CEEB in-vitro COC(=O)CC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1 16970108 MMVRUJGSIMWCOO-UKTHLTGXSA-N 265.269 2.336 30 40 CEEB O=C1C=C(Nc2nnc[nH]2)C[C@@H](c2ccccc2)C1 17043451 MGHIUYABZWGZLP-LLVKDONJSA-N 254.293 2.247 30 40 CEEB COc1cc(C#N)ccc1OCC(=O)N1CCCC[C@@H]1C 5429861 URCYYLWNZNXYNJ-LBPRGKRZSA-N 288.347 2.347 30 40 CEEB N#CCC[C@@H](C#N)CN1CCN(c2ccc(F)cc2)CC1 40461065 QIYMHTCEQGWDAU-AWEZNQCLSA-N 286.354 2.391 30 40 CEEB CC[C@@H](CO)Nc1nc(C)c2c(c1C#N)CCCC2 20590341 TYSUYAOPHTZSMG-NSHDSACASA-N 259.353 2.323 30 40 CEEB C[C@@H](c1ccc(Cl)cc1)N(C)CC(=O)NCCC#N 32777554 WOEDZVJWGPWHRP-NSHDSACASA-N 279.771 2.363 30 40 CEEB C=CCNC(=O)CSc1ccc(NC(C)=O)cc1 2660254 DBJZQSVAHQBBCB-UHFFFAOYSA-N 264.350 2.039 30 40 CEEB C=CCOC(=O)c1cn(CC)c2nc(C)ccc2c1=O 4815207 SCKUYOVZPQTIGJ-UHFFFAOYSA-N 272.304 2.068 30 40 CEEB Cc1nc(C#N)c(NNC(=S)Nc2ccccc2)o1 55005687 QTIGEASVQWEANP-UHFFFAOYSA-N 273.321 2.168 30 40 CEEB C[C@H]1CCCN(C(=O)COc2ccc(C#N)cc2)C1 3223347 PECUQXPRZALWOX-LBPRGKRZSA-N 258.321 2.196 30 40 CEEB CCNC(=S)N/N=C/c1ccc(N2CCCCC2)o1 107653873 CBIVYACXJRVMSU-XNTDXEJSSA-N 280.397 2.088 30 40 CEEB Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 105644840 JGFYASIAVAJUSL-CBELSXBGSA-N 284.315 2.119 30 40 CEEB COC[C@](C)(C#N)NC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1 108464413 WMCIBFQYQJDESK-XUJVJEKNSA-N 266.385 2.494 30 40 CEEB CN(CC(=O)N[C@@](C)(C#N)C1CC1)C1CCCCCC1 29166563 JGYZOOKLTAPANL-INIZCTEOSA-N 277.412 2.449 30 40 CEEB COc1cccc(OC)c1OC1CCN(CCC#N)CC1 65587369 HHIRUAAYVXIPKX-UHFFFAOYSA-N 290.363 2.461 30 40 CEEB CNc1ccccc(C(=O)/C=C/c2ccncc2)c1=O 4661361 SKNCSYSGXXKLTM-VOTSOKGWSA-N 266.300 2.380 30 40 CEEB CC(C)(C)CN(CCC#N)CC(=O)NC1CCCC1 71893012 ALRMOXJGUZQHGN-UHFFFAOYSA-N 265.401 2.307 30 40 CEEB N#CCCN(CCC(F)(F)F)C(=O)c1ccc(C#N)cn1 88219825 MOBNAUJUZPBUEW-UHFFFAOYSA-N 296.252 2.262 30 40 CEEB C#CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 408750788 RSXBBDUNGNSBSC-YVLHZVERSA-N 296.286 2.448 30 40 CEEB CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1 409350475 ROVBYYMWJXFYRW-NTUHNPAUSA-N 280.374 2.280 30 40 CEEB C=CCn1nc(C(=O)OCC)c(Br)c1C 72226907 AAOBFXBWNKWIAL-UHFFFAOYSA-N 273.130 2.317 30 40 CEEB N#Cc1c(CN2CCC(CO)CC2)cn2ccccc12 47958736 DYDNZJVGSLWOAQ-UHFFFAOYSA-N 269.348 2.015 30 40 CEEB CC(C)C(/C=C\c1ccccc1)=N\NC(=S)NN 17250057 XVUQSJBHVRFVJF-ADLJINCESA-N 262.382 2.050 30 40 CEEB N#Cc1c(Cl)nc2c(c1C(N)=O)CCCCCC2 78550112 CZYWARVEOOQAQC-UHFFFAOYSA-N 263.728 2.365 30 40 CEEB C=CCOC[C@@H]1C[C@H]2OCCN(C(=O)C3(F)CCC3)[C@@H]2C1 1565554999 NIYPWBBPCACUQN-BFHYXJOUSA-N 297.370 2.087 30 40 CEEB C=CCN[C@H](CC(=O)Nc1cccc2ccccc12)C(=O)O 4280101 TWAQJPKYMZZJJW-OAHLLOKOSA-N 298.342 2.397 30 40 CEEB Cc1cc(F)ccc1NCC(=O)N[C@@](C)(C#N)C1CC1 30495230 YTNHKXZFBXQYEK-HNNXBMFYSA-N 275.327 2.355 30 40 CEEB CC(C)Cc1nc(NCCO)c(C#N)c2c1CCCC2 20573584 BHORDHZWLFTBGP-UHFFFAOYSA-N 273.380 2.435 30 40 CEEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)C2CCC2)c1 103504018 SXPJOXZHNJYFHF-ZDUSSCGKSA-N 256.305 2.443 30 40 CEEB Cn1c(Cn2cnc(C#N)c2C#N)nc2cc(Cl)ccc21 97050328 WXCPUJJXDKPZDF-UHFFFAOYSA-N 296.721 2.215 30 40 CEEB O=C(COCc1ccccc1)NCC#Cc1ccccc1 78500740 DFAWQKCPDPCKBG-UHFFFAOYSA-N 279.339 2.371 30 40 CEEB C#CCNC(=O)N1CC[C@@H](OCCCc2ccccc2)C1 79940238 HRQQEMIOTXPUED-MRXNPFEDSA-N 286.375 2.053 30 40 CEEB N#Cc1cnn(C(=O)Cc2c[nH]c3ccc(Cl)cc23)c1N 72292561 FNUVNENOOKZASD-UHFFFAOYSA-N 299.721 2.355 30 40 CEEB Cc1cccc(CC(=O)Nc2nc3n(c2C#N)CCS3)c1 72287810 LTDZMMYOGXCVQX-UHFFFAOYSA-N 298.371 2.350 30 40 CEEB C=CCOc1ccc(C(=O)Nc2nonc2C)cc1 27662816 UWYBLSCWSRKHDF-UHFFFAOYSA-N 259.265 2.195 30 40 CEEB CC(C)(O)C#Cc1ccc(NC(=O)C(F)(F)F)cc1 4072863 QKASUPJNANZGSF-UHFFFAOYSA-N 271.238 2.310 30 40 CEEB CCC[C@@H](C#N)NC(=O)c1cc(F)c(O)c(F)c1 97140455 KMORSHDFCVCBMN-QMMMGPOBSA-N 254.236 2.092 30 40 CEEB N#Cc1ccccc1/C=C/C(=O)Nc1ccccc1C(N)=O 9335599 PRUCLRGLCDESTQ-MDZDMXLPSA-N 291.310 2.309 30 40 CEEB C=C(C)COc1cccc(NC(=O)C(=O)N2CCCC2)c1 67526005 WZUFQRXJWOUZJN-UHFFFAOYSA-N 288.347 2.202 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2ccon2)cc1Cl 96499611 YPFYDNCFWDYRLZ-UHFFFAOYSA-N 283.696 2.000 30 40 CEEB CCOCc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1 95406894 AVNMXBXQAMNERP-UHFFFAOYSA-N 283.331 2.353 30 40 CEEB COc1ccccc1CC(=O)NC1(C#N)CCSCC1 95440076 FGDCKFDEHVBFQB-UHFFFAOYSA-N 290.388 2.143 30 40 CEEB C=CCOc1ccc(NC(=O)C(=O)NCCCCC)cc1 408707762 DTWWVQLQOMDTTL-UHFFFAOYSA-N 290.363 2.496 30 40 CEEB C=CCNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 32836484 YLVCITNRSVFRPU-UHFFFAOYSA-N 281.739 2.346 30 40 CEEB COc1ccc(-c2cc(C#N)c(C#N)c(O)n2)cc1OC 66087990 AHZFEQHFMNLZSM-UHFFFAOYSA-N 281.271 2.215 30 40 CEEB CC#CCNC(=O)Nc1ccc(F)cc1COC 190306091 OBPOTMBYUAXXQA-UHFFFAOYSA-N 250.273 2.117 30 40 CEEB COc1c(I)cc(F)cc1C#N 225285755 CPOGUMYXRNDSHP-UHFFFAOYSA-N 277.036 2.311 30 40 CEEB Cc1cc(O)ccc1NC(=O)Nc1ccn(CCC#N)n1 97104831 VWRKEXUDHLEWNE-UHFFFAOYSA-N 285.307 2.455 30 40 CEEB CC#CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O 1888890642 CYUNZCUSQDNVRF-UHFFFAOYSA-N 281.290 2.325 30 40 CEEB CC[C@H]1NC(=S)NC(C)=C1C(=O)c1ccccc1 2491348 NUIAYYIPBYCJGE-LLVKDONJSA-N 260.362 2.400 30 40 CEEB C=C(C)CS(=O)(=O)[C@@H](C)C(=O)Nc1ccc(C)cc1 40543099 CXWGIFNYPHWRGT-LBPRGKRZSA-N 281.377 2.313 30 40 CEEB O=c1[nH]c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2[nH]1 100945004 ZUIFVRZWIHMCPM-FRKPEAEDSA-N 281.271 2.336 30 40 CEEB CN(C)/C=N/c1ncc(C(=O)C(F)(F)F)s1 100914831 VTNJOKGSZCXXBT-YIXHJXPBSA-N 251.233 2.110 30 40 CEEB O/N=C1/CCC[C@H]1N1CCN(c2ccccc2)CC1 100977205 AOYWKNYFTVERBV-VZHUHSAUSA-N 259.353 2.191 30 40 CEEB CC#CCCNC(=O)Nc1ccc(NC(=O)OC)cc1 95467063 QTXAMGLGWQSPJP-UHFFFAOYSA-N 275.308 2.400 30 40 CEEB CC1(C)C(c2ccco2)=[N+]([O-])[C@@]2(CCCC/C2=N\O)N1O 13098284 ZHWCSZNOQBCVCX-AYYGCFCKSA-N 293.323 2.163 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1ccccc1COC 65625987 BQRGIODWHWRWAX-GFCCVEGCSA-N 260.337 2.455 30 40 CEEB Cn1cc(/C=C2/CCc3cc(O)ccc3C2=O)cn1 96297179 DTFWLTDDNHFONA-SDQBBNPISA-N 254.289 2.338 30 40 CEEB N#Cc1c(NC(=O)CN2CCCC2)sc2c1CCC2 7786276 QKEXDSTUIHFXSF-UHFFFAOYSA-N 275.377 2.143 30 40 CEEB C=C(C)CSc1nnc2n(C)c(=O)c3ccccc3n12 8353332 NPOHDMSXHPODIX-UHFFFAOYSA-N 286.360 2.249 30 40 CEEB C/N=C(/NCCCCC1CCCC1)NCc1nc(C)no1 95963199 ZOFKDBYWYQLYFB-UHFFFAOYSA-N 293.415 2.404 30 40 CEEB CCOC(=O)[C@H]1CCCN(Cc2cc(C#N)ccc2F)C1 95946867 SGBUQLBRZFLBLZ-ZDUSSCGKSA-N 290.338 2.472 30 40 CEEB CC(C)(C#N)C(=O)N1CCO[C@@H](CCc2ccccc2)C1 97111832 HICAALAOJJYOHQ-HNNXBMFYSA-N 286.375 2.396 30 40 CEEB C=C(Br)CN1CCC[C@@H](C2(C)OCCO2)C1 97106889 VOPKZWUGFSTJKN-LLVKDONJSA-N 290.201 2.370 30 40 CEEB Cc1ccccc1-c1nc(Cn2cnc(C#N)c2C#N)no1 97146095 RHDACTADOVWJMP-UHFFFAOYSA-N 290.286 2.033 30 40 CEEB Cn1cc([C@@H]2OCC[C@H]2CNCC(C)(C)CCC#N)cn1 84325865 FSAZWMFHTPYIRR-DZGCQCFKSA-N 290.411 2.417 30 40 CEEB C=CCNC(=S)NC[C@H]1C[C@@H](CCC(C)C)C(=O)O1 199405767 XRVXFVFCBFBZFF-VXGBXAGGSA-N 284.425 2.004 30 40 CEEB C=CCNC(=O)C(=O)Nc1ccccc1OC(C)(C)C 96407037 RWTQDQIGGGKSEG-UHFFFAOYSA-N 276.336 2.105 30 40 CEEB Cc1cccc(NC[C@H]2CCN([C@@H](C)CC#N)C2)n1 97200944 YBWRZWKXBDFBMS-UONOGXRCSA-N 258.369 2.426 30 40 CEEB CCOC(=O)/N=C(\NC(C)=O)c1ccccc1Cl 5716526 PMCPUAUBBIXJSW-UHFFFAOYSA-N 268.700 2.379 30 40 CEEB CC(C)COC[C@@H]1C[C@]2(C[C@H](C)C(=O)C=C2O)C(=O)O1 12384709 UAMDZKRTLUMYQV-PGUXBMHVSA-N 282.336 2.012 30 40 CEEB biogenic CC(=O)C1=C(O)C(=O)O[C@H]1c1ccccc1Cl 18084837 INTMGCMHOCICKL-NSHDSACASA-N 252.653 2.339 30 40 CEEB CC1CCN(C(=O)COc2ccc(/C=N/O)cc2)CC1 226364128 GKGNQWWSMUILIP-MHWRWJLKSA-N 276.336 2.132 30 40 CEEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCCO1 21143905 AFUXXWXVYYHRKU-CYBMUJFWSA-N 297.276 2.352 30 40 CEEB N#CC1(NC(=O)CNc2ccccc2F)CCCC1 30287428 QLKCXGSWIMMCMV-UHFFFAOYSA-N 261.300 2.190 30 40 CEEB C=CCSc1nc2ccccc2c(=O)n1CCOC 4161558 KBYKPSWHJABANR-UHFFFAOYSA-N 276.361 2.321 30 40 CEEB C#CCOc1ccc(/C=N\O)cc1Br 100250193 XBTSPIQUZWUUHV-GHXNOFRVSA-N 254.083 2.269 30 40 CEEB C/C(=N\NC(N)=S)c1ccc(Br)cc1 4709233 OKNJXRBJRXAECS-WUXMJOGZSA-N 272.171 2.006 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)Cc1ccccc1F 7017601 FIXHIGLHEUYNLD-MRXNPFEDSA-N 291.370 2.312 30 40 CEEB C=CCn1c(NCCCO)nc2cc(Cl)ccc2c1=O 69173283 MOJNETKJGCCKJH-UHFFFAOYSA-N 293.754 2.030 30 40 CEEB CCCn1cc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cn1 71785008 YCGJEJAZHJCSMD-SNAWJCMRSA-N 288.303 2.156 30 40 CEEB C=CCO[C@H](C)C(=O)N1CCCC[C@H]1Cn1cc(C)cn1 71866060 IDNAAGJRTNVKHK-CABCVRRESA-N 291.395 2.164 30 40 CEEB Cc1nc(C(=O)N(C)Cc2ccc(C#N)cc2)ccc1C#N 95948837 FHQBRCGNRVMOIG-UHFFFAOYSA-N 290.326 2.406 30 40 CEEB N#Cc1nccnc1N1CC[C@H](Cc2ccccc2)C1 78334926 BSVRXUKLWRVVTE-CQSZACIVSA-N 264.332 2.417 30 40 CEEB C[C@@H](Cn1cccn1)NCc1cc(C#N)ccc1F 47944447 FIPRKGRLYGXQRS-NSHDSACASA-N 258.300 2.072 30 40 CEEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(Cl)cc1 96524522 LZPDEYDPRCTCMI-KXVPCBDSSA-N 275.757 2.342 30 40 CEEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3cccnc3)C2)C1 96048219 JVQNAVIHTRPEGN-IRXDYDNUSA-N 288.391 2.408 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)[C@@H]1CC=CCC1)CCO2 253376350 SXFKRKJVGCNNNL-FPCVCCKLSA-N 291.391 2.304 30 40 CEEB C[C@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1cccc(C#N)c1 72305998 YSWLVPDBMYEOGI-WFASDCNBSA-N 286.379 2.362 30 40 CEEB CC(C)N/C(N)=N/C[C@@H](c1ccccc1)N1CCCC1 75583711 GHXBIDRKCYUCQP-HNNXBMFYSA-N 274.412 2.136 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1ccc(OC)c(Cl)c1 100022117 CQUDYNBZUNRCDI-POHAHGRESA-N 270.668 2.146 30 40 CEEB C#CCCOC(=O)c1ccc(CNC(=O)NC(C)C)cc1 58171532 QQIVVDJXHZPYLM-UHFFFAOYSA-N 288.347 2.074 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)CS1)C2 100870619 SIEAACZXISTASO-YYSOYBDPSA-N 265.382 2.408 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCCCCCC1 7016531 BGNAWCHLFKQKIZ-OAHLLOKOSA-N 265.401 2.307 30 40 CEEB N#Cc1cccc(NCCCNc2cccc(C#N)n2)n1 97229750 JFAVECFTEHKOGA-UHFFFAOYSA-N 278.319 2.134 30 40 CEEB C#CCOc1ccc(F)cc1NCC(=O)N1CCCCC1 76061863 SJTWUYRQRICOAO-UHFFFAOYSA-N 290.338 2.262 30 40 CEEB C=CCCOC(=O)c1cccc(N2CCNC2=O)c1C 76872464 WRQVVKZYIASVEB-UHFFFAOYSA-N 274.320 2.258 30 40 CEEB C=CCOc1c(C=O)cc([N+](=O)[O-])cc1OCC 225275575 JXOJRHZGUDZTNQ-UHFFFAOYSA-N 251.238 2.371 30 40 CEEB Cc1ncnc2c1CCN(Cc1cccc(C#N)c1)CC2 96254956 YRYFUJIIRDAMFE-UHFFFAOYSA-N 278.359 2.258 30 40 CEEB C/N=C(\NC)NCc1ccnc(OC2CCCCC2)c1 58185271 GAKJAAKPWQLWKZ-UHFFFAOYSA-N 276.384 2.088 30 40 CEEB N#Cc1cccnc1Sc1nnnn1-c1ccccc1 19846638 YMTLBWYMXHSULF-UHFFFAOYSA-N 280.316 2.080 30 40 CEEB CSc1nc(C)cc(N/N=C/c2ccc([N+](=O)[O-])o2)n1 5680810 QSSNCZPNHXJOCE-WUXMJOGZSA-N 293.308 2.454 30 40 CEEB C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2C#N)C[C@@H](C)O1 6328300 BETHHWMSPNBMSR-NXEZZACHSA-N 261.281 2.080 30 40 CEEB COc1ccc(C(=O)[C@H](C)C(C#N)(C#N)C(C#N)C#N)cc1 100247478 JIFMVTNJZRJXNB-NSHDSACASA-N 292.298 2.211 30 40 CEEB CN(CC(=O)NC(C)(C)C)c1cccc(F)c1C#N 32907692 VLXZZPQRJMLAGA-UHFFFAOYSA-N 263.316 2.048 30 40 CEEB N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1 537366 FAZUEKBYHNMDSY-OAHLLOKOSA-N 292.294 2.278 30 40 CEEB Cc1ccccc1-c1nc(C#N)c(N2CCOCC2)o1 529059 BLMCFAAJARGWAX-UHFFFAOYSA-N 269.304 2.358 30 40 CEEB O=C1C(Cl)=C(SC2=NCCN2)C(=O)c2ccccc21 1679840 QLNJXUVDJJVMFO-UHFFFAOYSA-N 292.747 2.208 30 40 CEEB CN(CCCc1ccccc1)CC(=O)N[C@](C)(C#N)C1CC1 36395340 YVJCXFFJAFIYOZ-GOSISDBHSA-N 299.418 2.359 30 40 CEEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1csnn1 48622104 ATOPYHRRWKKNFL-LBPRGKRZSA-N 272.333 2.291 30 40 CEEB Oc1nc(N/N=C/c2ccccn2)nnc1-c1ccccc1 4158766 XVFYGPPKFZDOJE-LICLKQGHSA-N 292.302 2.085 30 40 CEEB C[C@@H]1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1 14244739 YZPQMEZXPLKMLP-GFCCVEGCSA-N 278.377 2.120 30 40 CEEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)NC1CCCC1 5629756 HXIVSEUQKYJSDJ-NSHDSACASA-N 288.347 2.393 30 40 CEEB N#Cc1cc(Cl)ccc1NC[C@H](O)COCC1CC1 71899537 XVXVJQDUZZAXTE-ZDUSSCGKSA-N 280.755 2.411 30 40 CEEB Cn1ccc2c(C(=O)N(CCC#N)CCC#N)cccc21 69415884 GVOACAWQUKYBCJ-UHFFFAOYSA-N 280.331 2.448 30 40 CEEB C#CCNC(=O)[C@@H](OC1CCCC1)c1ccccc1 69816975 YRWRWMHLXBNHLE-HNNXBMFYSA-N 257.333 2.436 30 40 CEEB C=CCNC(=O)NC[C@H](O)c1cccc(C(F)(F)F)c1 78663304 RXAZVFANZAPEMM-NSHDSACASA-N 288.269 2.224 30 40 CEEB CC1=C(C(=O)c2ccc([N+](=O)[O-])cc2)SC2=NCCN21 41104961 RSHUGEVZMYPSQN-UHFFFAOYSA-N 289.316 2.427 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1CCCCCC1 225872780 DNHMUOFCEPSPDT-UHFFFAOYSA-N 276.384 2.359 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1cccc(Cl)c1 96416189 QUSQJDLDWQPYGQ-UHFFFAOYSA-N 261.730 2.384 30 40 CEEB C=C(C)CNC(=O)Nc1cc(OC)ccc1OC 156113790 SNZHYSOPGNQOEB-UHFFFAOYSA-N 250.298 2.401 30 40 CEEB N#Cc1ccc(CN2CCC(NC(=O)C3CCC3)CC2)cc1 368922449 IPQVKMWDMDCBIS-UHFFFAOYSA-N 297.402 2.439 30 40 CEEB N#Cc1c(Nc2ccccc2)sc2c(N)nc(N)nc12 48922 JIIYBEXBKSHGSK-UHFFFAOYSA-N 282.332 2.471 30 40 CEEB S=C(NCc1ccco1)N/N=C/c1ccccc1 568023 JYTKHKUYDSGFSD-OQLLNIDSSA-N 259.334 2.278 30 40 CEEB C[C@H]1CCCC/C1=N/NS(=O)(=O)c1ccc(N)cc1 104326815 WSISFJVWSMTWPZ-ZSNVJIKNSA-N 281.381 2.113 30 40 CEEB N/C(COc1ccccc1)=N\OCCOc1ccccc1 58078699 GPJNVMONXIREMW-UHFFFAOYSA-N 286.331 2.433 30 40 CEEB C=CCn1c([C@H]2CC(=O)N(C)C2)nc2ccccc21 4945575 SDKRNSPQFYJCNY-NSHDSACASA-N 255.321 2.168 30 40 CEEB C[C@H]1CN(C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1 75110721 DCRROLHLQVPKFE-NHYWBVRUSA-N 284.363 2.162 30 40 CEEB C=CCN(CC)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1 1548449096 RLZRNUKWYLRGGK-UHFFFAOYSA-N 297.376 2.198 30 40 CEEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1ccco1 18251613 VOFBMGGACRNACF-YRNVUSSQSA-N 299.242 2.319 30 40 CEEB N#C[C@H](Cc1ccccc1)C(=O)Nc1ccccn1 419785 GNOJOUJHGLYEPS-ZDUSSCGKSA-N 251.289 2.403 30 40 CEEB N#Cc1cc(N2CCCCC2)c([N+](=O)[O-])cc1C#N 4133141 SSPWMSHGINWXPW-UHFFFAOYSA-N 256.265 2.328 30 40 CEEB Cc1noc(C)c1C(=O)OCCOc1ccc(C#N)cc1 22159460 JJLKTTYYAXPWTJ-UHFFFAOYSA-N 286.287 2.399 30 40 CEEB CCCCOCCCN/C(=N/C)NCc1scnc1C 95397064 IIFXCWUZFZJALU-UHFFFAOYSA-N 298.456 2.323 30 40 CEEB C=CCOc1ccc(CN(C)C(=O)c2ccc(O)nn2)cc1 23526564 MZZZINKJSOIPET-UHFFFAOYSA-N 299.330 2.019 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1)[C@@H]([N+](=O)[O-])O2 100929272 MSQIFBFZTVPDAY-JSGCOSHPSA-N 259.261 2.410 30 40 CEEB CC1CCN(C(=O)[C@@H](NCC#N)c2ccccc2)CC1 58293962 FBVUAMLFZPVJFA-HNNXBMFYSA-N 271.364 2.099 30 40 CEEB O=C1NC(=O)[C@H](c2ccccc2)/C1=N/c1ccccc1 101635051 BXOMZFINLVXOHY-CLBVAXQTSA-N 264.284 2.199 30 40 CEEB C#CCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1 49274787 ZIYYSLIIBADUTQ-RMKNXTFCSA-N 266.300 2.328 30 40 CEEB N#Cc1ccc(OS(=O)(=O)c2cccc(C#N)c2)cc1 9365684 BOPXBELGAMYXBW-UHFFFAOYSA-N 284.296 2.198 30 40 CEEB N#Cc1cn[nH]c1NCc1cc(Br)ccc1O 4625260 HJRFKMDEPFWTNN-UHFFFAOYSA-N 293.124 2.362 30 40 CEEB C[C@@H](O)CNc1ccc(Br)cc1C#N 97370721 CETCVPHIYCDMLP-SSDOTTSWSA-N 255.115 2.113 30 40 CEEB C=CCO[C@@H]1CCN(C(=O)C[C@H](C)c2c(C)n[nH]c2C)C1 96502616 WDRJWBVLHCNNBM-SMDDNHRTSA-N 291.395 2.324 30 40 CEEB C#CCOc1ccc2ccccc2c1/C=N/NC(N)=S 95952375 ABEKSTUKVPPWMF-LICLKQGHSA-N 283.356 2.019 30 40 CEEB C=CCNC(=O)[C@@H](NC(=O)c1c(F)cccc1F)C(C)C 24580849 PNBTZKWRXMWBPI-ZDUSSCGKSA-N 296.317 2.021 30 40 CEEB CN1CCN(c2ccc(C#N)nc2)Cc2ccccc21 97227392 SEPLMTLQOFOTBN-UHFFFAOYSA-N 264.332 2.410 30 40 CEEB CC(=O)C1=C(C)NC(=S)[C@@H](C#N)[C@@H]1c1cccnc1 495284 AAXWDIXPFACKLH-AAEUAGOBSA-N 271.345 2.099 30 40 CEEB CCC[C@@H](C)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 1737800 GZZAGEXQGDOCOI-SECBINFHSA-N 273.310 2.489 30 40 CEEB N#C[C@H](C(=O)NCc1ccco1)c1nc2ccccc2[nH]1 95443912 ZQODDLQQRHOGDZ-NSHDSACASA-N 280.287 2.079 30 40 CEEB CN(Cc1ccccc1)C[C@H](C#N)[C@@H](O)c1ccccn1 106163403 WTHWFIFQVKTAEV-DOTOQJQBSA-N 281.359 2.387 30 40 CEEB NC(=O)COc1ccc(/C=N\c2ccc(F)cc2)cc1 100422177 MVUIFXAKPRRELS-NVMNQCDNSA-N 272.279 2.440 30 40 CEEB C=C(C)CN(CC)C(=O)c1ccc(N2CCNC2=O)cc1 44893494 YDHLAFPMWDAPNA-UHFFFAOYSA-N 287.363 2.254 30 40 CEEB Cc1ccc(C(N)=O)cc1OC(=O)c1ccc(C#N)cc1C 95431778 DILKWKRWQBJQQY-UHFFFAOYSA-N 294.310 2.493 30 40 CEEB N#Cc1c(N)nc2c(c1-c1ccc(O)cc1O)CCCC2 106317796 RAGAJNPANWAYRL-UHFFFAOYSA-N 281.315 2.492 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN1CCCCCCC1 7016532 BGNAWCHLFKQKIZ-HNNXBMFYSA-N 265.401 2.307 30 40 CEEB C[C@@H](c1ccsc1)N1CCN(c2nccnc2C#N)CC1 95943147 NRTCJGRNXDADNO-LBPRGKRZSA-N 299.403 2.293 30 40 CEEB C=CCc1cc(C(=O)NC[C@@H]2CCCO2)ccc1OC 408705537 IDVHQBQCXSFBBI-AWEZNQCLSA-N 275.348 2.333 30 40 CEEB O=c1[nH]nc(-c2ccccc2)n1/N=C\c1ccccc1 31862302 PUZXUSOTUOCXFG-WJDWOHSUSA-N 264.288 2.121 30 40 CEEB CC1=CC(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)O1 33727113 IGKGPKHOMAYXLC-LCYFTJDESA-N 257.289 2.166 30 40 CEEB N#Cc1cccc(Cl)c1N1CC[C@H](CCO)C1 78365603 IKRMSWRSPCUKCZ-SNVBAGLBSA-N 250.729 2.420 30 40 CEEB N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(CC4CC4)C3)C2)n1 96047699 NERRUHJNKBRYPI-RDJZCZTQSA-N 298.390 2.009 30 40 CEEB N#Cc1ccc(OCCCSc2cn[nH]n2)cc1 96465996 LSDUFMHTEQRNMJ-UHFFFAOYSA-N 260.322 2.238 30 40 CEEB COC1=C[C@]2(C[C@H](C)N=C2SC)C(OC)=C(O)C1=O 66091680 PSMZRHOKXUISJB-WPPNPWJKSA-N 283.349 2.056 30 40 CEEB Cc1ccc(-c2n[nH]c(=O)n2/N=C/c2ccccc2)cc1 1105076 BXGQQBNWMMLBRN-GZTJUZNOSA-N 278.315 2.429 30 40 CEEB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)OCC#N 21504269 QLIGXDZVRNVRTN-UHFFFAOYSA-N 283.331 2.489 30 40 CEEB N#Cc1cccc(S(=O)(=O)NCCC2CCCC2)c1 30426958 KJDHULALZNGKAR-UHFFFAOYSA-N 278.377 2.417 30 40 CEEB N#Cc1nc2sc3nc4ccccc4n3c2nc1C#N 113512 OHCQGDJLKLGMIE-UHFFFAOYSA-N 276.284 2.236 30 40 CEEB CCCCCCC[C@@H](C)CNC(=O)[C@@H]1CCC(=O)N1 102135967 FAIUVJGRAMMFLC-OLZOCXBDSA-N 268.401 2.378 30 40 CEEB CCO[C@@H]1C[C@H](Nc2nccnc2C#N)C12CCCC2 78584623 KUWFRPGZXKCJRY-QWHCGFSZSA-N 272.352 2.498 30 40 CEEB CSc1c(C#N)c2c(Cl)ncnc2n1C(C)=O 1717055 BUJIQFPTIOYAIX-UHFFFAOYSA-N 266.713 2.338 30 40 CEEB C[C@H]1CCCCN1[C@H](C)CNC(=O)C1(C#N)CCCC1 106129489 ZMVUICAUFYXTEB-UONOGXRCSA-N 277.412 2.449 30 40 CEEB O=C1N[C@@H](c2ccccc2)/C(=C(\O)c2ccccc2)C1=O 102801680 BITSMZYGIYDZCB-MRPLLJTBSA-N 279.295 2.396 30 40 CEEB C[C@H](SC1=CC(=O)c2ccccc2C1=O)C(=O)O 28460665 OUFIZXDVAUZHEC-ZETCQYMHSA-N 262.286 2.156 30 40 CEEB CCCN1CCc2c(sc(NC(C)=O)c2C#N)C1 2282281 DLOVQPNLDZZXLU-UHFFFAOYSA-N 263.366 2.346 30 40 CEEB C=CCN1C(=O)/C(=C/c2cccn2C)SC1=S 9336313 HWLIILFADCSDKW-NTMALXAHSA-N 264.375 2.412 30 40 CEEB C#C[C@H](C)OC(=O)c1cncc(Br)c1 98015901 ULYYSDQWGXNWCO-ZETCQYMHSA-N 254.083 2.023 30 40 CEEB C=C(C)CNC(=O)NCCc1ccc(Br)o1 156550170 HPFZTQOKKJPUSB-UHFFFAOYSA-N 287.157 2.460 30 40 CEEB CC(=O)[C@H]1O[C@@H]1P(=O)(OC(C)C)OC(C)C 196325248 XNSASXFQYQSLRP-NXEZZACHSA-N 250.231 2.343 30 40 CEEB CC1(C)OB(c2cc(Cl)ccc2C=O)OC1(C)C 170025460 ZVDSWJQOVVRVKE-UHFFFAOYSA-N 266.533 2.452 30 40 CEEB in-vitro Cc1cc(N(C)CCO)n2c(nc3ccccc32)c1C#N 1027740 QNJALNOAYSKYGH-UHFFFAOYSA-N 280.331 2.096 30 40 CEEB C/C(CCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13471719 BKRPHSYZQDBACK-KPKJPENVSA-N 296.239 2.156 30 40 CEEB COc1ccc(Cl)cc1/C=C/C=N/OCC(=O)O 1709696 NFEYJOIVLJEYDK-YJUQPVICSA-N 269.684 2.449 30 40 CEEB N#Cc1ccc(Nc2ccc3c(c2)OCCO3)nc1 14202766 XEMKGXCHCCNVMH-UHFFFAOYSA-N 253.261 2.468 30 40 CEEB COc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1OC 19892624 RZOFWCACJFRWLR-LCYFTJDESA-N 273.332 2.339 30 40 CEEB N#Cc1ccc([C@@H]2NC(N)=Nc3nc4ccccc4n32)cc1 25337830 JSCGTEDFBVZQGY-CQSZACIVSA-N 288.314 2.004 30 40 CEEB C=CCN(CC=C)CCn1c(=O)oc2ccccc21 51767050 RIZZTQWDWRVDQM-UHFFFAOYSA-N 258.321 2.269 30 40 CEEB O=S(=O)(O)CC/N=C/c1cc(Cl)cc(Cl)c1O 2350713 JFOHITLPTXLFKK-LFYBBSHMSA-N 298.147 2.006 30 40 CEEB N#Cc1ccnc(OCc2ccc3c(c2)OCO3)c1 19436397 OGFRLFDXKMGLSE-UHFFFAOYSA-N 254.245 2.261 30 40 CEEB N#Cc1ccc(CSc2ncc(C#N)c(N)n2)cc1 6831708 MPWDNFNGIUDLTQ-UHFFFAOYSA-N 267.317 2.094 30 40 CEEB N#Cc1ccc(C(=O)OCc2ccc(C(N)=O)cc2)cc1 16747307 GIHAWJQACIUWKD-UHFFFAOYSA-N 280.283 2.014 30 40 CEEB CC(C)C[C@H](C#N)NC(=O)[C@@H](C)Oc1ccccc1C#N 69878960 HRVWCAZOABTNLV-TZMCWYRMSA-N 285.347 2.380 30 40 CEEB Cc1ccn(Cc2c(F)cccc2[N+](=O)[O-])c(=O)c1C#N 97114930 XQYOSSBXZDLJCA-UHFFFAOYSA-N 287.250 2.124 30 40 CEEB CC#CCNC(=O)Nc1cc(OC)c(OC)cc1C 97166248 PIVCQJDRKMAINI-UHFFFAOYSA-N 262.309 2.157 30 40 CEEB N#Cc1cccc(COC(=O)Cn2nnc3ccccc32)c1 21980344 BOJSMZQPWXPAKE-UHFFFAOYSA-N 292.298 2.046 30 40 CEEB Cc1ccc(C#N)cc1S(=O)(=O)/N=C(\O)[C@@H]1C[C@@H]1C 79355785 NLPGEPFULXIZDV-GXSJLCMTSA-N 278.333 2.168 30 40 CEEB COc1cccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c1 116641 YAKNSQDVXSMFPB-VCHYOVAHSA-N 281.315 2.228 30 40 CEEB C=C(C)COC(=O)c1nnn(-c2ccc(OC)cc2)c1C 193326857 ZFDMBPCLCKWRCD-UHFFFAOYSA-N 287.319 2.317 30 40 CEEB O=C1CSC(=S)N1/N=C/c1c(F)cccc1F 3526069 CAAQUCDQOLWMBX-YIXHJXPBSA-N 272.301 2.159 30 40 CEEB C=CCCC(=O)N1CCC[C@@H](Oc2ccnc(C)n2)C1 575604875 GXZTUIVYKRYFTR-CYBMUJFWSA-N 275.352 2.121 30 40 CEEB CO[C@@H](CNC(=O)c1cccc(C#N)c1)c1ccco1 206857486 XCGXXSKLHHAARR-AWEZNQCLSA-N 270.288 2.269 30 40 CEEB C[C@](O)(CNC(=O)c1cccc(C#N)c1)c1cccs1 75155828 FCUUCXZOJRGVCG-HNNXBMFYSA-N 286.356 2.257 30 40 CEEB COc1cccc(/C=C2/C(=O)C3CCN2CC3)c1OC 33309758 UTWOXVBQYALSEL-RAXLEYEMSA-N 273.332 2.339 30 40 CEEB C=CCNc1nc(Cl)nc(NCc2cccnc2)n1 3117147 UQTJPKMFXUPOKG-UHFFFAOYSA-N 276.731 2.130 30 40 CEEB C=CCNC(=O)NC(=O)[C@H](C)SCc1ccccc1 25472754 ZYGWBOZBZICIQG-NSHDSACASA-N 278.377 2.320 30 40 CEEB C#CCNC(=O)[C@@H](C)Sc1ccc(F)cc1F 26883274 PMYCKEHZZDJSGD-MRVPVSSYSA-N 255.289 2.195 30 40 CEEB N#Cc1ccccc1CN1C(=O)CC2(CCCC2)C1=O 24032725 VRLKIBYSKVPBDT-UHFFFAOYSA-N 268.316 2.378 30 40 CEEB C=CCn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 9111139 PRXHZWRDUJRDNS-XYOKQWHBSA-N 267.288 2.008 30 40 CEEB C=CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1 6317489 JNEOFZLJKJPORU-UHFFFAOYSA-N 292.343 2.310 30 40 CEEB O=C1CCC/C(=N\NC(=S)NC2CCCCC2)C1 5788482 VFTPZBKOWNCJQK-RVDMUPIBSA-N 267.398 2.282 30 40 CEEB CN(CCCNc1ccccc1)C(=O)c1cc(C#N)cn1C 97013112 WCDNLERQNMDYJA-UHFFFAOYSA-N 296.374 2.471 30 40 CEEB C#CCN1CCC(C(=O)NC/C=C/c2ccccc2)CC1 71902899 UUQSHSJSODMESP-RMKNXTFCSA-N 282.387 2.161 30 40 CEEB C#CCN1C(=O)C[C@](CC)(c2ccc(C)cc2)C1=O 97379539 YROASZLUEUOGJZ-MRXNPFEDSA-N 255.317 2.035 30 40 CEEB C=CCOC[C@]12CCCO[C@H]1CCN(CC1CC1)C2 96056930 QGMKTRYGJBEFCK-JKSUJKDBSA-N 265.397 2.470 30 40 CEEB CCOC(=O)[C@@H](C)n1ccc(C#C[Si](C)(C)C)n1 675032130 SKKNQFVVCZQCTF-LLVKDONJSA-N 264.401 2.236 30 40 CEEB CC(C)N(CCC#N)C(=O)[C@@H](C)NC(=O)OC(C)(C)C 71862939 KVIYZDCIZPJHTB-LLVKDONJSA-N 283.372 2.050 30 40 CEEB CC1(C)OB(c2cccc(N)c2Cl)OC1(C)C 199952643 JWWBQCGHXVOJNW-UHFFFAOYSA-N 253.538 2.221 30 40 CEEB CC(=O)Nc1ccc(NN=C2C=CC(=O)C=C2)cc1 5197151 DRGCIBPUFIIWCZ-UHFFFAOYSA-N 255.277 2.108 30 40 CEEB N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(=S)[nH]c1O 17007257 HRATXUVVFNNZQH-UHFFFAOYSA-N 274.261 2.292 30 40 CEEB CS/C(=N/C#N)SCN1C(=O)c2ccccc2C1=O 4290481 QOZOWFDJBFNNEL-OWBHPGMISA-N 291.357 2.173 30 40 CEEB N#Cc1ccc(Nc2ncnc3c2CC[C@@H]3O)cc1 2857 YKTSVZRWKHWINV-LBPRGKRZSA-N 252.277 2.071 30 40 CEEB in-vitro C=C(Cl)CN1CCNC(=O)C[C@H]1c1ccccc1 89893908 UXEPITPFOUVBAN-ZDUSSCGKSA-N 264.756 2.302 30 40 CEEB C#CCNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 21903205 LJROUTPNWSQHLL-UHFFFAOYSA-N 252.317 2.410 30 40 CEEB C#CCNC(=O)c1cc(Br)ccc1Cl 21903301 BLLDKEVSCKMFPS-UHFFFAOYSA-N 272.529 2.466 30 40 CEEB Cc1nc2n(n1)[C@H](c1ccco1)C1=C(C[C@H](C)CC1=O)N2 10339538 BTAKLODLQNBPKQ-RMLUDKJBSA-N 284.319 2.448 30 40 CEEB C=CCO[C@H](C)C(=O)NCCCc1ccc(N(C)C)cc1 58018175 ZJAFXNTUNXZVER-CQSZACIVSA-N 290.407 2.393 30 40 CEEB O=C1C=C2N[C@@H]3CCCC[C@@H]3N=C2c2ccccc21 104346572 WXTYARJDSLUQQW-OLZOCXBDSA-N 252.317 2.470 30 40 CEEB CC(C)(C)CC(=O)N1CCN(C[C@H](C#N)CCC#N)CC1 28921997 ODECCRVBPZJFTL-AWEZNQCLSA-N 290.411 2.010 30 40 CEEB Cc1ccc(C(=O)N2CCN([C@@H](C)CC#N)CC2)s1 49333283 PIOKOKGYIAZDKP-NSHDSACASA-N 277.393 2.117 30 40 CEEB CC(C)Oc1ccc(/C=N/NC(N)=S)c(OC(C)C)c1 6358458 AQKJRIFRNNRTGK-LZYBPNLTSA-N 295.408 2.428 30 40 CEEB Cc1nc(Cc2noc(C3(C#N)CCCCC3)n2)no1 84281464 WMOCLNBTOLJYMM-UHFFFAOYSA-N 273.296 2.077 30 40 CEEB COCCCn1ccc(NCc2cc(C#N)cs2)n1 89410397 GUKRSFNDUIRXIG-UHFFFAOYSA-N 276.365 2.465 30 40 CEEB Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1 68604169 QEXVWOAHTHPLCM-UHFFFAOYSA-N 295.404 2.186 30 40 CEEB N#Cc1ccccc1NC(=O)c1ccc(N2CCCC2)nn1 75172561 NMMAPMBCTBXJKJ-UHFFFAOYSA-N 293.330 2.201 30 40 CEEB CC1(C)OB(c2cnc(C3CCOCC3)s2)OC1(C)C 198096319 QCUNSALXCDCZON-UHFFFAOYSA-N 295.213 2.336 30 40 CEEB CCc1nc(N)nc(Cc2cccc(F)c2)c1C#N 223699258 MRVMUQWEWYAZDU-UHFFFAOYSA-N 256.284 2.223 30 40 CEEB CCOC(=O)[C@@](F)(OC(F)(F)F)C(F)(F)F 95917635 SIDYRSGKVRLFRA-SCSAIBSYSA-N 258.089 2.314 30 40 CEEB COc1ccc(NCC(=O)N[C@](C)(C#N)C2CC2)cc1F 55861146 XGRZPQJEMDQISO-OAHLLOKOSA-N 291.326 2.055 30 40 CEEB N#CCCCN1C(=O)C(=O)c2cc(Br)ccc21 19966834 JKMMQWHJHBLWFJ-UHFFFAOYSA-N 293.120 2.282 30 40 CEEB COc1ccc(Cl)cc1/C=C\C=N/NC(N)=S 5030959 OZLGFEAVCPFLRM-LXCRODQGSA-N 269.757 2.181 30 40 CEEB Nc1ncnn1/C(=N/Nc1ccccc1)c1ccccc1 5584436 SCAYLXDTRWAVOF-XSFVSMFZSA-N 278.319 2.182 30 40 CEEB N#CCSCC(=O)Nc1ccc2ccccc2n1 41776098 ATSDTMLPKXRSRP-UHFFFAOYSA-N 257.318 2.430 30 40 CEEB C=CCN(CC=C)C[C@H](O)COCc1ccccc1OC 58268187 KLHWQRYSCNVLGK-INIZCTEOSA-N 291.391 2.247 30 40 CEEB CN(Cc1cccc(C#N)c1)C(=O)c1cccnc1 45244092 MIAZQBHIODLSRP-UHFFFAOYSA-N 251.289 2.225 30 40 CEEB C[C@H]1CCCCN1CC(=O)Nc1ccc(C#N)cc1 3583694 GVNNEZPEIXRXFP-LBPRGKRZSA-N 257.337 2.371 30 40 CEEB CN(C)[C@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 97145417 GYPABYFEIMHFEU-STQMWFEESA-N 274.324 2.361 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1CCc2ccccc2C1 28295177 VPTTUFXGZFVCHC-KRWDZBQOSA-N 287.403 2.224 30 40 CEEB CCCSc1[nH]c2ccccc2[n+]1CC(=O)O 6469121 MDNUAWLMWHDNGD-UHFFFAOYSA-O 251.331 2.042 30 40 CEEB C[C@H](OC(=O)C1CCC1)C(=O)Nc1cccc(C#N)c1 5507428 SRGKEGQXYFHZHL-JTQLQIEISA-N 272.304 2.229 30 40 CEEB COc1ccc(-c2noc(C3(C#N)CCCC3)n2)cn1 96449318 MKMMZWUHKWSGBS-UHFFFAOYSA-N 270.292 2.476 30 40 CEEB CC(C)(C#N)CCN1C(=O)C(=O)N(C2CCCCC2)C1=O 71921927 VTPXSCRLADYZKY-UHFFFAOYSA-N 291.351 2.050 30 40 CEEB COC[C@](C)(C#N)NC(=O)c1cccc(F)c1Cl 95429856 LOFPFQXGTHNLJQ-LBPRGKRZSA-N 270.691 2.138 30 40 CEEB N#Cc1cc(Cl)ccc1Cn1cnc2cnccc2c1=O 188235739 KJJTWVJJWKPEBM-UHFFFAOYSA-N 296.717 2.365 30 40 CEEB CCNC(=NC[C@H](c1cccnc1)C(C)C)NCC 195536234 XQTDZOQGMWHDQL-AWEZNQCLSA-N 262.401 2.396 30 40 CEEB CCCCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225874279 HDPZVJRAUJURJE-LBPRGKRZSA-N 263.341 2.300 30 40 CEEB CN(C)c1c(N)cc(C#N)n1Cc1cccc(F)c1 225863694 HCZHMZPUDJVDBZ-UHFFFAOYSA-N 258.300 2.195 30 40 CEEB C[C@](O)(CNC(=O)C1(C#N)CCCC1)c1cccs1 96444453 WBYBOOSQDTVQRZ-ZDUSSCGKSA-N 278.377 2.156 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2CC1CC1 96055252 YZNOWRGIXREDML-SOUVJXGZSA-N 251.370 2.078 30 40 CEEB C/N=C(/N)N1CCO[C@@H](c2cccc(C(F)(F)F)c2)C1 97229893 HXQWBCLIWMDBDU-LLVKDONJSA-N 287.285 2.023 30 40 CEEB C=CCNC(=O)c1cc(Br)c2c(c1)OCCO2 71849976 PNIOICXDBUZUSA-UHFFFAOYSA-N 298.136 2.136 30 40 CEEB CCCC(=C1C(=O)CC(C)(C)CC1=O)N1CCOCC1 5417332 FXDVEHQYYFNELV-UHFFFAOYSA-N 279.380 2.331 30 40 CEEB C/C=C/[C@H]1NC(=S)NC2=C1C(=O)CC(C)(C)C2 28293883 SPVMJKRSAXRUNR-WTSVBCDHSA-N 250.367 2.052 30 40 CEEB C#C[C@@H](C)OC(=O)Cc1ccn(-c2ccc(F)cc2)n1 78989497 IXYVNTDXDDSNEU-LLVKDONJSA-N 272.279 2.119 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)CCOc1ccccc1 42296433 MLCVVJZKLBLWRQ-ZDUSSCGKSA-N 260.337 2.464 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1cccc([N+](=O)[O-])c1 100415212 SXQJFYKQVJQWCV-LCYFTJDESA-N 271.660 2.122 30 40 CEEB CN(CCCOc1cccc(C#N)c1)Cc1cnccn1 95418525 XYTAJMFFOAWVLW-UHFFFAOYSA-N 282.347 2.249 30 40 CEEB CC1(C)CC(=O)C(=NNc2ccc([N+](=O)[O-])cc2)C(=O)C1 4859720 VUAAHMHHZYAPTO-UHFFFAOYSA-N 289.291 2.321 30 40 CEEB N#Cc1ccc(NCC(=O)NCc2cccs2)cc1 15291204 VQUDXSJGEFCYES-UHFFFAOYSA-N 271.345 2.348 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](CO)Cc1ccccc1 69653536 AZIXUKAPENDHJH-CQSZACIVSA-N 297.314 2.482 30 40 CEEB Cc1cnn(CCC(=O)N(CCC#N)CC(C)(C)C)c1 69892510 QSQPHAXOLNIOCQ-UHFFFAOYSA-N 276.384 2.370 30 40 CEEB Cc1nc([C@H]2CCCN2CCOc2ccc(C#N)cc2)no1 84280981 VYFHWCSCZSKQSY-OAHLLOKOSA-N 298.346 2.466 30 40 CEEB C=CCN1CCC(N[C@@H]2C[C@H](OCC)C2(C)C)CC1 95987890 FMDJZRGKMDSRMV-CABCVRRESA-N 266.429 2.430 30 40 CEEB Cc1cc(C)nc([C@@H](C#N)C(=O)Nc2ccccc2)n1 89599270 DEOCCSRFNJEPQK-CYBMUJFWSA-N 266.304 2.339 30 40 CEEB CC(C)(C)OC(=O)N[C@H](CC(=O)NO)c1ccc(F)cc1 35629903 HMKUOJOIHMASFQ-LLVKDONJSA-N 298.314 2.287 30 40 CEEB C=CCN(CCO)Cc1ncc(Cl)cc1Cl 96495520 LMPJCXZNUDNJMA-UHFFFAOYSA-N 261.152 2.369 30 40 CEEB CC[C@@H](/C(=N/O)c1ccccc1)S(=O)(=O)CC 96524589 ROEHVSHJQLLRHR-UMAGAQSHSA-N 255.339 2.078 30 40 CEEB CC(C)(C)OC(=O)N1CCCC[C@H]1COC[C@H]1CO1 95095864 PHBQNKRCFUEFOR-RYUDHWBXSA-N 271.357 2.191 30 40 CEEB N#CCN(CC#N)c1cc(Br)ccc1F 95915593 ZOOFETPMWIBJGO-UHFFFAOYSA-N 268.089 2.442 30 40 CEEB CC(C)C/C(N)=N\OCC(=O)N1[C@@H](C)CCC[C@@H]1C 65204432 RLVYMDFNTBPECV-RYUDHWBXSA-N 269.389 2.111 30 40 CEEB CC1(C)O[C@H](C=O)[C@@H]2CC(=O)c3c(O)cccc3[C@]2(C)O1 5028861 YPAQTBZRNDBYEC-WNMQOVRZSA-N 290.315 2.160 30 40 CEEB CCOC(=O)C1CCN(c2nc(C)cc(C)c2C#N)CC1 20366911 CFPZRPVUKOXUQZ-UHFFFAOYSA-N 287.363 2.350 30 40 CEEB C=C(C)CSc1nnc(-c2ccccc2OC)n1N 22739528 VYCUEIBYPNMFQN-UHFFFAOYSA-N 276.365 2.336 30 40 CEEB CN(C)c1ccc(C(=O)/C=C/c2cnn(C)c2)cc1 12537740 NVUQLXZDFDEJDR-RUDMXATFSA-N 255.321 2.382 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2cc(Cl)ccn2)c1 72314376 VBHNFLDANWOALS-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB N#Cc1cccnc1NC[C@H](O)c1cccc(F)c1 58218837 GQYSVEAMQNXUNQ-ZDUSSCGKSA-N 257.268 2.238 30 40 CEEB CC1(C)CCCC[C@@H]1NCC(=O)N[C@](C)(C#N)C1CC1 97099844 IGKZGQPBRXEFPR-XJKSGUPXSA-N 277.412 2.353 30 40 CEEB CC[C@@H](Oc1ccccc1C)C(=O)NC[C@H](C)C#N 96454327 ORVDXDCBROROSJ-DGCLKSJQSA-N 260.337 2.428 30 40 CEEB Cc1ccc2c(c1)/C(=N/NC(N)=S)CCCCC(=O)N2 18193684 AJYLALPGGLQDGQ-SFQUDFHCSA-N 290.392 2.045 30 40 CEEB CCCS(=O)(=O)N(CC#N)C1CCCCCC1 95984169 SBTXCFHJHRBNES-UHFFFAOYSA-N 258.387 2.275 30 40 CEEB COC(=O)[C@@H](c1ccc(Br)cc1)N(C)CC#N 75140768 TUPXRRWYCAPKQL-LLVKDONJSA-N 297.152 2.119 30 40 CEEB C[C@@H]1[C@H]2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@]2(C4)OS1(=O)=O 217350747 XRDLIOJNINEUQK-OJEZURLMSA-N 256.367 2.320 30 40 CEEB N#CCC[C@H](C#N)CN1C(=O)C[C@H](Cc2ccccc2)C1=O 191402220 UWWWYYWWABTJMQ-CABCVRRESA-N 295.342 2.048 30 40 CEEB CN1CCC[C@]12CCCN(C(=O)c1cccc(C#N)c1)C2 96071395 QFRUUAHRQPAIDD-QGZVFWFLSA-N 283.375 2.259 30 40 CEEB CCOC(=O)C(Cl)=NNc1ccc([N+](=O)[O-])cc1 299888647 RPOPSNIZZCCXGW-UHFFFAOYSA-N 271.660 2.122 30 40 CEEB CC#CCN(C)C[C@H](c1cccs1)N1CCOCC1 95961354 HIYJMSZURQBHGJ-CQSZACIVSA-N 278.421 2.077 30 40 CEEB Cc1ccccc1/C=N/Nc1ncnc2[nH]cnc12 4106454 VKZLPWGVEXGHAD-NGYBGAFCSA-N 252.281 2.107 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/Nc2ccc(Cl)nn2)o1 5582085 QWNOJWBLYIQRPE-VZUCSPMQSA-N 267.632 2.077 30 40 CEEB Cc1ccc(-c2nnc(NN=C(N)N)c3ccccc23)cc1 5363609 WTMSPGUWBVYUTH-UHFFFAOYSA-N 292.346 2.206 30 40 CEEB C#CCN1C(=O)/C(=N/Nc2ccccc2)c2ccccc21 100322557 ZLHXNRJEXRJRBC-KNTRCKAVSA-N 275.311 2.483 30 40 CEEB C[C@@H](Nc1nccnc1C#N)c1ccc(-n2cncn2)cc1 78732827 MDBVYOKGMNDIMF-LLVKDONJSA-N 291.318 2.102 30 40 CEEB C[C@@](C#N)(CCc1ccccc1)NC(=O)c1ccc(=O)[nH]c1 78914578 TWTJJHJUVAKSGQ-KRWDZBQOSA-N 295.342 2.020 30 40 CEEB CC(=O)c1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)cc1 6822786 UCTYQTJJHRMUFX-OVCLIPMQSA-N 296.290 2.108 30 40 CEEB CCc1ccc(C/C(O)=N/S(=O)(=O)CCCC#N)cc1 97141054 GBQYIDUWXMHTME-UHFFFAOYSA-N 294.376 2.382 30 40 CEEB C[C@H]1CCN(CCC(=O)N(CC#N)CC#N)c2ccccc21 58356162 FPQUYCIEULBANT-AWEZNQCLSA-N 296.374 2.266 30 40 CEEB O=C1Nc2ccccc2/C1=N/c1cccc(C(=O)O)c1 5687929 JULSJJGHGVMLOI-UHFFFAOYSA-N 266.256 2.458 30 40 CEEB Cc1nc(CN/C(N)=N/c2ccccc2F)cs1 71847219 YSLQPPFKCLJDOC-UHFFFAOYSA-N 264.329 2.327 30 40 CEEB Cc1csc([C@@H](C#N)C(=O)NCc2ccccc2)n1 89705269 SALMHNNSDPEYTQ-LBPRGKRZSA-N 271.345 2.375 30 40 CEEB N#CCN1CCN(C(=O)C2(Cc3ccccc3)CCC2)CC1 89830233 XBTVFMSQVXCWBX-UHFFFAOYSA-N 297.402 2.067 30 40 CEEB C#CCNc1ccc(C)c(S(=O)(=O)N(CC)CC)c1 75572237 DNMKAPUDNMSRFM-UHFFFAOYSA-N 280.393 2.071 30 40 CEEB C=CCO[C@H]1CO[C@]2(CCCN(Cc3nccs3)C2)C1 96048198 NLOSDCHJZOORRG-UKRRQHHQSA-N 294.420 2.469 30 40 CEEB CNC(=NCc1ccc(OC)cc1OC1CCCC1)NC 97212848 NLWNLCCETWCCNQ-UHFFFAOYSA-N 291.395 2.311 30 40 CEEB C[C@@H]1CCCN(Cc2cc(F)ccc2C#N)[C@H]1CO 245343879 WGZKJCUIFBIIKM-ABAIWWIYSA-N 262.328 2.290 30 40 CEEB CC(=O)/C=C(\C)Nc1cc(F)c([N+](=O)[O-])cc1N 16158783 FDEPKTCINJDAJO-ZZXKWVIFSA-N 253.233 2.221 30 40 CEEB N#Cc1cccc(Cn2c(=O)cnc3ccccc32)c1 12913956 MAWISOUEGFAHQV-UHFFFAOYSA-N 261.284 2.316 30 40 CEEB C=CCNC(=O)c1nnn(-c2ccc(C)c(Cl)c2)c1C 51317765 XGFBGPASEGRRKS-UHFFFAOYSA-N 290.754 2.453 30 40 CEEB CNC(=S)N/N=C(C)/C=N\Nc1cccc(Cl)c1 104191933 RLEKRCVUQIDIIF-UFSWOOAPSA-N 283.788 2.208 30 40 CEEB N#Cc1ccccc1OS(=O)(=O)c1ccccc1C#N 12773709 TXMRTGOYBKILPV-UHFFFAOYSA-N 284.296 2.198 30 40 CEEB C=CCOC1CCN(C(=O)NOCc2ccccc2)CC1 84638172 GVCASBUEXAPXMU-UHFFFAOYSA-N 290.363 2.495 30 40 CEEB C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)N(C)C 58723721 ZBGZFJSCIPIJID-UHFFFAOYSA-N 294.829 2.196 30 40 CEEB C=CCN(CC=C)C(=O)COc1ncnc2sccc12 2661992 GOKAOVHOXUWXLL-UHFFFAOYSA-N 289.360 2.271 30 40 CEEB COc1ccccc1-c1nnc(S[C@@H](C)C#N)n1C 6147581 WVAULTPBCVLONV-VIFPVBQESA-N 274.349 2.495 30 40 CEEB C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccco1 13895697 YULWGTFKDFCAEO-KAMYIIQDSA-N 278.333 2.291 30 40 CEEB Cc1ncc(CO)c(/C=N/Nc2ccc(F)cc2)c1O 14248791 RKCSAYCKGSCOQB-REZTVBANSA-N 275.283 2.173 30 40 CEEB Cc1nnc(N2CCC[C@@H]2c2cnn(C)c2)c(C#N)c1C 71797078 UZMWSXFSDWFQMA-CQSZACIVSA-N 282.351 2.040 30 40 CEEB N#Cc1cccc(Sc2ncnc3[nH]ncc23)c1 89780785 NDSSGNRIDUCQAQ-UHFFFAOYSA-N 253.290 2.376 30 40 CEEB COc1cccc(CCCn2cnc(C#N)c2C#N)c1 97146214 KRSDNOVJPUNXJZ-UHFFFAOYSA-N 266.304 2.268 30 40 CEEB C/N=C(/N)NC[C@H]1CCN(c2cc(Cl)ccc2C)C1 66246344 ZIPHDHFSRQVOHV-LLVKDONJSA-N 280.803 2.009 30 40 CEEB O=C[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 218042571 SVWDQIOLCNLHNF-OWCLPIDISA-N 286.352 2.441 30 40 CEEB C#CCCCOC(=O)c1snnc1-c1cccnc1 223851133 LGEMZHHFUUPDNC-UHFFFAOYSA-N 273.317 2.170 30 40 CEEB C=CCC1(C(N)=O)CCN(C(=O)OC(C)(C)C)CC1 95951368 ORHWKDPQPTYCEI-UHFFFAOYSA-N 268.357 2.065 30 40 CEEB C=CCN(CC(OC)OC)C(=O)OCc1ccccc1 95938165 JEGCOCKTVYVGSS-UHFFFAOYSA-N 279.336 2.430 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1nccs1 96041507 VXGMXKXARQMWPU-OUCADQQQSA-N 280.393 2.078 30 40 CEEB O/C(COCc1ccccc1Cl)=N\c1ncn[nH]1 48355451 FROQQYSFKDDNIS-UHFFFAOYSA-N 266.688 2.263 30 40 CEEB Cn1ncc2c(B3OC(C)(C)C(C)(C)O3)ccc(F)c21 616568048 ZUZLPAQVJKIIKJ-UHFFFAOYSA-N 276.120 2.012 30 40 CEEB COc1ccc(/C=C/C(C)=N\C(=S)NC(N)=S)cc1 17314160 UKERCNSJXMCPHG-FGCJIXDNSA-N 293.417 2.287 30 40 CEEB C=C(C)C(=O)N1CC[C@H]2C[C@]21C(=O)Nc1cccc(F)c1 2056224095 RAPGFJKCOSSFHN-MEDUHNTESA-N 288.322 2.331 30 40 CEEB CCOC(=O)c1sc(/N=C/N(C)C)c(C#N)c1C 100574283 OURFEXLLNDJOHA-VGOFMYFVSA-N 265.338 2.326 30 40 CEEB CC(C)C[C@H](C)N(C)CC(=O)N[C@@](C)(C#N)C1CC1 27139059 BBGMDSRKTBSMAP-WFASDCNBSA-N 265.401 2.161 30 40 CEEB N#Cc1cccc(CN2CCCN(C[C@@H]3CCCO3)CC2)c1 44937776 ZSSJVXYZKMRWSN-SFHVURJKSA-N 299.418 2.245 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1 100173742 BRDPNLKTJYXCLI-JURCDPSOSA-N 278.311 2.260 30 40 CEEB CC[C@H]1CCCN(C/C(O)=N/c2nncs2)C1 48366079 MAWMWHARUWYMMU-VIFPVBQESA-N 254.359 2.248 30 40 CEEB CCCc1c(/C=N/O)c(OC)c2c(c1OC)OCO2 15085946 ZPLBKSBMUGDVNM-MKMNVTDBSA-N 267.281 2.193 30 40 CEEB N/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 18250228 CMPXQKHOCSYUJE-UHFFFAOYSA-N 299.374 2.462 30 40 CEEB CC[C@](C)(O)CNc1cc(C#N)cc([N+](=O)[O-])c1C 71899559 DENGTNWSWYMHLC-ZDUSSCGKSA-N 263.297 2.348 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@H]1C[C@H](C)CC(C)(C)C1 67619635 MUZOKSPRXKEVSL-QJPTWQEYSA-N 264.369 2.294 30 40 CEEB CCc1ccc2c(c1)/C(=N/Nc1cccnc1)C(=O)N2 223727362 KZMMZEIVCURPFM-UHFFFAOYSA-N 266.304 2.412 30 40 CEEB COc1ccc(-n2nc(C)c(C#N)c2N)cc1Cl 604941604 VDZUKEQXAJLEPW-UHFFFAOYSA-N 262.700 2.297 30 40 CEEB C=CCNC(=O)CN(C)[C@H]1CCCc2ccccc21 16694373 YZBNMUFAMMLZRA-HNNXBMFYSA-N 258.365 2.298 30 40 CEEB CC(C)[C@@H](CCO)NCc1ccc(F)c(C#N)c1 97096417 MPWHEYPPNAZHFA-CQSZACIVSA-N 250.317 2.194 30 40 CEEB O=C(O)CCC(=O)Nc1ccc(/C=C/C(=O)C2CC2)cc1 271854 LRTRRTIZVNFMKC-FPYGCLRLSA-N 287.315 2.482 30 40 CEEB COc1ccc(C(=O)OCCOc2ccc(C#N)cc2)cn1 16574880 GMCGXQMBIWWUEC-UHFFFAOYSA-N 298.298 2.198 30 40 CEEB N#Cc1ccc(NC(=O)NCCCN2CCCC2)cc1 12925985 DYIXXNZCHZLRER-UHFFFAOYSA-N 272.352 2.166 30 40 CEEB N#Cc1ccc(C(=O)NCC[C@H](O)c2cccs2)cc1 77113309 LAGKVGXOEIKTIA-ZDUSSCGKSA-N 286.356 2.473 30 40 CEEB O=S(=O)(N/N=C/c1c[nH]c2ccccc12)c1ccccc1 270621 SWBFQFRGQJEYIC-GZTJUZNOSA-N 299.355 2.480 30 40 CEEB CCCCCCCSc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1 1574522 JTVLGYIEMWWNRW-UHFFFAOYSA-N 282.369 2.002 30 40 CEEB CN1CCN(/N=C/c2cc(Cl)cc(Cl)c2O)CC1 19309172 ZJLDYLJUCWQNGD-OVCLIPMQSA-N 288.178 2.280 30 40 CEEB COc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 100264002 LFOKVYUNFPASNV-VCHYOVAHSA-N 284.315 2.310 30 40 CEEB C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1 4187319 BTYCWDQBPUJMJM-CYBMUJFWSA-N 288.372 2.209 30 40 CEEB CCOc1ccc(N[C@H](C)C(=O)N(C)CCC#N)cc1F 71902536 LFVPPHPZXSUYMK-LLVKDONJSA-N 293.342 2.397 30 40 CEEB C=CCN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1 92463631 ALZWDJVRRNXYEJ-UHFFFAOYSA-N 287.237 2.418 30 40 CEEB Cc1ncc2c(n1)CCC[C@H]2NC(=O)c1cccc(C#N)c1 72242687 FURTZHAQXIFMRG-MRXNPFEDSA-N 292.342 2.464 30 40 CEEB Cc1ccc(Cl)c(S(=O)(=O)NC(C)(C)C#N)c1 96502811 FTBAWPJVWWIUSW-UHFFFAOYSA-N 272.757 2.229 30 40 CEEB Cc1ccccc1-n1nc(C#N)c(N2CCCCC2)n1 256048853 WQZXRKCBNANFIA-UHFFFAOYSA-N 267.336 2.438 30 40 CEEB Cc1n[nH]c([C@@H]2CN([C@@H](C)c3ccc(C#N)cc3)CCO2)n1 76048314 DYMWRQLDYJLVOJ-NHYWBVRUSA-N 297.362 2.119 30 40 CEEB N#Cc1cccc(-c2csc(NC(=O)[C@H]3C[C@H]3c3ccc4c(c3)OCCO4)n2)c1 97370888 DZQFMCGYNRQMPL-LBPRGKRZSA-N 403.463 4.195 30 40 CEEB COc1cc(OC)c(/C=N/O)cc1Br 95854 YBMJHRFUPLUACU-VZUCSPMQSA-N 260.087 2.274 30 40 CEEB C=CCN1C(=O)[C@](CC)(CCC(C)C)C(=O)NC1=S 5651581 GJPOZHJTDBLWQV-CQSZACIVSA-N 282.409 2.248 30 40 CEEB C(=N\N1CCN(Cc2ccccc2)CC1)\c1ccncc1 19419356 ZYTPSGWPNMULQX-RGEXLXHISA-N 280.375 2.233 30 40 CEEB CC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)C(N)=O 6158615 XONGFPHBBHQUHW-YWEYNIOJSA-N 258.104 2.451 30 40 CEEB CC(C)Cc1nnc(/N=C(\O)c2ccc(=O)[nH]c2)s1 13778558 YZOSYFBLOKYMRB-UHFFFAOYSA-N 278.337 2.061 30 40 CEEB CCCNc1cc(C(=O)N(C)C[C@H](C)C#N)ccn1 50775817 RKEVUFGMLCFWDH-LLVKDONJSA-N 260.341 2.135 30 40 CEEB CC(C)(C)C(=O)NCCCC(=O)Nc1ccc(C#N)cc1 25454526 RGSABOQEOXXVJM-UHFFFAOYSA-N 287.363 2.439 30 40 CEEB COc1c(C(=O)/C=C/N(C)C)c(O)c(OC)c2occc12 57413988 SCPKEWFDOAPVRC-FNORWQNLSA-N 291.303 2.414 30 40 CEEB C[C@H](Nc1c([N+](=O)[O-])ncn1C)c1ccc(C#N)cc1 29588815 CHIQDMSIYGHAQN-VIFPVBQESA-N 271.280 2.373 30 40 CEEB CCc1nnsc1C(=O)Nc1sccc1C#N 61049067 HXPJNEPVPCSSMI-UHFFFAOYSA-N 264.335 2.286 30 40 CEEB Cn1ncc2c1N=C(O)C[C@H]2c1ccc(C#N)cc1 49545124 SKAQSGUKHLLIQF-NSHDSACASA-N 252.277 2.415 30 40 CEEB N#Cc1ccc(OCc2cc(=O)n3ccsc3n2)cc1 6124360 IJZQXOSJJUULHE-UHFFFAOYSA-N 283.312 2.207 30 40 CEEB C[C@H](C(=O)Nc1ccc(CC#N)cc1)n1cc([N+](=O)[O-])cn1 4686796 JXWODQYGCGCTAG-SNVBAGLBSA-N 299.290 2.057 30 40 CEEB C#C[C@@H](C)OC(=O)c1cnn(Cc2ccccc2)c1 96442453 LSZFZNJPPZOVAF-GFCCVEGCSA-N 254.289 2.110 30 40 CEEB CN1CCCC[C@@H]1C(=O)OCc1ccc(C#N)cc1 71921283 VFOTYNOLLOCSNY-CQSZACIVSA-N 258.321 2.086 30 40 CEEB CCOc1cc(Oc2nccnc2C#N)ccc1[N+](=O)[O-] 302726797 PNZGWRCVIOAAIU-UHFFFAOYSA-N 286.247 2.447 30 40 CEEB CCOCCCCNC(=O)Nc1cccc(C#N)c1 47338273 ZWXPYEXGRHLQHO-UHFFFAOYSA-N 261.325 2.496 30 40 CEEB COc1ccc(/N=C(\N)Nc2ccc([N+](=O)[O-])cn2)cc1 225236571 RXDNOURIMQPZDA-UHFFFAOYSA-N 287.279 2.057 30 40 CEEB CCc1nc(N)nc(Cc2ccccc2F)c1C#N 223698952 DGSGJYHAKKDRNE-UHFFFAOYSA-N 256.284 2.223 30 40 CEEB Cc1csc([C@H]2CN(C[C@H](C#N)CCC#N)CCO2)n1 97199571 CEFWRIVKFBPBRO-QWHCGFSZSA-N 290.392 2.268 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H](O)C2CCCCC2)c1 69494878 WIYOIRMJVSWBTG-OAHLLOKOSA-N 272.348 2.229 30 40 CEEB O=C(/C=C/c1cc(O)cc(O)c1)c1ccc(O)cc1O 14726145 ZSMOFGFLBCKTKA-DAFODLJHSA-N 272.256 2.405 30 40 CEEB O=S(=O)(OCc1ccc2c(c1)OCO2)c1ccccc1 1711278 SASMNWWGNNJNAT-UHFFFAOYSA-N 292.312 2.321 30 40 CEEB CC1=CC(=O)/C(=C(\C)NCc2ccccc2)C(=O)O1 101178709 UUVRBECEGDMLLS-KAMYIIQDSA-N 257.289 2.080 30 40 CEEB C=C(C)COC(=O)c1cccc(C(=O)OC[C@]2(C)CO2)c1 4430135 KFBXBCZBTJLDBQ-MRXNPFEDSA-N 290.315 2.365 30 40 CEEB C/[N+]([O-])=C\C1C(=O)CC(c2ccc(Cl)cc2)CC1=O 100384440 WEBMGAZCKQCSOT-LZYBPNLTSA-N 279.723 2.183 30 40 CEEB N#Cc1ccc(OCC(=O)NC(=O)Nc2ccccc2)cc1 12784139 PXXOHYJDTAAFEY-UHFFFAOYSA-N 295.298 2.285 30 40 CEEB C=CCNC(=O)c1ccc(N2CCCCCC2)nc1 29749877 MJQQXKNZNIPIIO-UHFFFAOYSA-N 259.353 2.378 30 40 CEEB N#CCNC(=O)CCc1ccc(OC(F)(F)F)cc1 66645123 SCFUDPFSXHXKHK-UHFFFAOYSA-N 272.226 2.158 30 40 CEEB Cc1nc2c(C)c(-c3ccccc3)nn2c(N)c1C#N 408928120 ZRLUBPJIQIPXRV-UHFFFAOYSA-N 263.304 2.467 30 40 CEEB C#CC[C@H](C)OC(=O)c1ccc(N2CCOCC2)c(F)c1 91698791 OXLGPPWUHQXFSV-LBPRGKRZSA-N 291.322 2.231 30 40 CEEB CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1cccc(C#N)c1 69587580 VDHOYJMAPOLDPW-CVEARBPZSA-N 283.375 2.257 30 40 CEEB CN/C(=N/[C@@H](C)c1cccs1)NCCN1CCCCC1 95959603 DMSIBPQBIDLZKZ-ZDUSSCGKSA-N 294.468 2.460 30 40 CEEB N#Cc1nc(N)n(CCCCc2ccccc2)c1C#N 186580767 VEQIGURCBIOLJJ-UHFFFAOYSA-N 265.320 2.232 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C#N)COC 218350422 KWKMDLBBDJXKES-KFWWJZLASA-N 293.388 2.052 30 40 CEEB CCn1nc(OCc2ccccc2C)c(C#N)c1N 225830071 LBBGPLYTOQBVPZ-UHFFFAOYSA-N 256.309 2.244 30 40 CEEB C=C(C)COCCNC(=O)c1cccc2cc[nH]c12 89914057 BAZVSRAZBOMGIM-UHFFFAOYSA-N 258.321 2.490 30 40 CEEB N#Cc1cccnc1NCC1CCC2(CC1)OCCO2 96447889 GNSKVDPVZRZNJR-UHFFFAOYSA-N 273.336 2.298 30 40 CEEB CCOP(=O)(OCC)[C@@H](C=O)NC(=O)c1ccccc1 5462796 OVKUFTYFSQGRKJ-LBPRGKRZSA-N 299.263 2.208 30 40 CEEB CC1=CC(=O)C=C/C1=N/OS(=O)(=O)c1ccc(C)cc1 2894378 KDYQVDXWJNGSND-PFONDFGASA-N 291.328 2.142 30 40 CEEB CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1Cl 8228308 LZZYYQNRWYEINU-MRVPVSSYSA-N 275.695 2.453 30 40 CEEB CNC(=O)[C@H]1CCC[C@]12CCN(Cc1ccc(C#N)cc1)C2 108532099 ZJEHUXZSHPGIBN-SJLPKXTDSA-N 297.402 2.296 30 40 CEEB CN(C)CCNC(=S)Nc1cc(Cl)ccc1C#N 3331856 TXOKDXWNPOLCEO-UHFFFAOYSA-N 282.800 2.060 30 40 CEEB COc1cc(C)c([S@@](=O)CCCC#N)cc1OC 97164044 QJWOLVJTBFBYQB-GOSISDBHSA-N 267.350 2.424 30 40 CEEB CC(C)=C/C(C)=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1 4933549 BXZDASLGFNNOID-JLHYYAGUSA-N 297.336 2.215 30 40 CEEB CC(C)(C)n1cc(C(=O)OCC2(CC#N)CC2)cn1 96442767 WJSITFIRYZNKLV-UHFFFAOYSA-N 261.325 2.489 30 40 CEEB N#CCCN(C1CC1)S(=O)(=O)Cc1cccc(F)c1 68899836 NPZOOXXFGHOTGL-UHFFFAOYSA-N 282.340 2.034 30 40 CEEB N#CCN(Cc1cccc(O)c1)C1CCC(O)CC1 68973171 IIKRZVIAJHWASQ-UHFFFAOYSA-N 260.337 2.021 30 40 CEEB C#CC[C@H](OC(=O)c1cccn1C)c1ccccn1 71905046 BCDANWNHEUIKQB-AWEZNQCLSA-N 254.289 2.342 30 40 CEEB N#Cc1cc2cc3c(cc2nc1N1CCCC1)OCO3 35310906 SZXQWIWBZDABAG-UHFFFAOYSA-N 267.288 2.435 30 40 CEEB O=C(NCC#CCN1CCc2ccccc2C1)c1ccco1 75165016 GOXDUJPIWBDAFO-UHFFFAOYSA-N 294.354 2.071 30 40 CEEB C#CCCNC(=O)CSc1c[nH]c2ccccc12 70640782 NZZVTJADPUOGEJ-UHFFFAOYSA-N 258.346 2.400 30 40 CEEB C[C@H](Cn1cccn1)NCc1ccc(F)cc1C#N 69951489 OSYLZAZGGJHSLY-LLVKDONJSA-N 258.300 2.072 30 40 CEEB Fc1ccc(/C=N/n2nnnc2Nc2ccccc2)cc1 28018 JEABHADPGDCEFV-MHWRWJLKSA-N 282.282 2.438 30 40 CEEB COc1ccc(/C=N/n2c(C)nnc2N=[N+]=[N-])cc1 16363386 JNQWDXHIEXSKGW-NTUHNPAUSA-N 257.257 2.419 30 40 CEEB C[C@H]1CN(c2ccc(C#N)cc2[N+](=O)[O-])C[C@H](C)O1 36774840 SWJZEBJVRVXEBG-UWVGGRQHSA-N 261.281 2.080 30 40 CEEB N#Cc1ccc(CCC(=O)NCCCc2cnoc2)cc1 245039101 OFHHLBAQSBWKEH-UHFFFAOYSA-N 283.331 2.228 30 40 CEEB C[C@H](NC(=O)CSCC#N)c1ccc(F)c(F)c1 32697347 RFBKMNQLNZLMCJ-QMMMGPOBSA-N 270.304 2.399 30 40 CEEB N#Cc1ccc(S(=O)(=O)c2ccc(C#N)cc2)cc1 1592594 MZKBKRFSDLTYAN-UHFFFAOYSA-N 268.297 2.263 30 40 CEEB N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1F 3312495 IIKQETAKPCNYHC-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB C=CC[C@]1(Cl)C(=O)C(Cl)=C(N(CC)CC)C1=O 4029741 YBNRJOLTWBCDRJ-LBPRGKRZSA-N 276.163 2.484 30 40 CEEB biogenic CCn1cccc1/C=N/Nc1ncccc1[N+](=O)[O-] 409102314 YUCCSMCXTXQOMN-NTEUORMPSA-N 259.269 2.257 30 40 CEEB C[C@H](NC(=O)COc1ccc(C#N)cc1)c1ccco1 7890547 OBUBFPIVMRRFLN-NSHDSACASA-N 270.288 2.407 30 40 CEEB Cc1ncc(C(=O)Nc2ccc(CC#N)cc2)c(C)n1 182515545 NXCKXPSTRHCDDG-UHFFFAOYSA-N 266.304 2.412 30 40 CEEB CC[C@@H](CC#N)NC(=O)C[C@@H](C)c1c(C)n[nH]c1C 132338241 KNAQFTNKNCKNPQ-SKDRFNHKSA-N 262.357 2.329 30 40 CEEB CN(C)C(=NC[C@H]1C[C@]12CCc1ccccc12)N(C)C 87001525 JEYRKNARBSVGTB-RHSMWYFYSA-N 271.408 2.370 30 40 CEEB CN(CCN(C)c1cccc(C#N)n1)C(=O)OC(C)(C)C 195547928 GALBZEMYNXYYNA-UHFFFAOYSA-N 290.367 2.256 30 40 CEEB Cc1nc(C#N)c(C#N)n1Cc1noc(C2CCCCC2)n1 97104463 NJQDDAZEPUMOAX-UHFFFAOYSA-N 296.334 2.414 30 40 CEEB COc1nc(Cl)ccc1B1OC(C)(C)C(C)(C)O1 206105876 NBPWFORBBJLEAZ-UHFFFAOYSA-N 269.537 2.043 30 40 CEEB N#Cc1ccc(N2CC[C@@H]3CN(c4ccccn4)C[C@@H]32)cn1 1889102307 CHURURAVUMMQNC-CJNGLKHVSA-N 291.358 2.063 30 40 CEEB CO[C@@H](CCSC)CNC(=O)c1ccc(C#N)cc1 1775967846 DVEPKCDRLHXHKG-ZDUSSCGKSA-N 278.377 2.056 30 40 CEEB O=c1oc2ccccc2c(O)c1/C=N/c1ncccn1 100457852 VOKIKTVSIRYUOM-CAOOACKPSA-N 267.244 2.039 30 40 CEEB CCOC(=O)[C@H]1CCCN1[C@H]1CCC[C@@H](C#N)C1 249047916 WQEHQCHTSGJYGF-FRRDWIJNSA-N 250.342 2.096 30 40 CEEB CCOC(=O)CN[C@H](C#N)c1ccc(Cl)cc1 20174294 MHOWQRMTWXOTQB-LLVKDONJSA-N 252.701 2.057 30 40 CEEB CC[C@@](C)(C#N)NC(=O)c1cc(OC)c(OC)c(OC)c1 40357982 CTLCWCZLEISMBX-HNNXBMFYSA-N 292.335 2.134 30 40 CEEB Cc1cc(Oc2ccc(C#N)cc2)nc(N2CCOCC2)n1 510343 NFYMPMPIQGZZNA-UHFFFAOYSA-N 296.330 2.286 30 40 CEEB C/N=C(/NCCc1c[nH]c2cc(F)ccc12)NC(C)C 72623284 NIVRMGOICDPPJU-UHFFFAOYSA-N 276.359 2.423 30 40 CEEB CC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@H]2CC1=O 33834032 ZLDODTPRRLQGHP-LGYCOIBBSA-N 252.354 2.070 30 40 CEEB biogenic Cc1nnc(SCc2cccc(C#N)c2)nc1O 24746978 OTGCGRBGNYALNB-UHFFFAOYSA-N 258.306 2.050 30 40 CEEB Cc1ccnc(N/C=C2/C(=O)Oc3ccccc3C2=O)c1 100469791 HFGWLQWVUQVYBL-FMIVXFBMSA-N 280.283 2.488 30 40 CEEB C=CCN(CC=C)C(=O)Nc1ccc(C(N)=O)c(F)c1 111754627 LTRBOXYMIFCPKQ-UHFFFAOYSA-N 277.299 2.131 30 40 CEEB N#Cc1ccccc1CSc1nnnn1Cc1ccco1 11742885 DEXIARUJCGOZLG-UHFFFAOYSA-N 297.343 2.478 30 40 CEEB CCCOc1ccc(/C=N/N(CCC#N)C(N)=S)cc1 13655916 CEXXOCQDLVAXOD-GZTJUZNOSA-N 290.392 2.269 30 40 CEEB CN(C)CCCNC(=O)Nc1sc2c(c1C#N)CCC2 6756305 NAMXICWCHZWCAS-UHFFFAOYSA-N 292.408 2.182 30 40 CEEB COC(=O)C[C@@H]1CCCN1Cc1cc(F)ccc1C#N 179122339 IWAUBSNINGBLJE-AWEZNQCLSA-N 276.311 2.225 30 40 CEEB C=CCOCCCC(=O)N1CCC[C@H](c2ccn[nH]2)C1 72299565 PHWHZHCULQUDHK-ZDUSSCGKSA-N 277.368 2.099 30 40 CEEB CN(C)C(=O)c1cccc(CCNc2ncccc2C#N)c1 76063535 YKRFSUCKNXKHEI-UHFFFAOYSA-N 294.358 2.310 30 40 CEEB CCc1nnc(N/N=C/c2ccco2)n1/N=C\c1ccco1 33551480 FJGKQAJZWRPCAP-TYVLLQCESA-N 298.306 2.355 30 40 CEEB CSC/C(O)=N/S(=O)(=O)c1ccc(C)c(C)c1 48473639 RZVZAACBVUPWFR-UHFFFAOYSA-N 273.379 2.312 30 40 CEEB CC(=O)/C(=C\c1cccs1)C(=O)CCN(C)C 5618605 SDXODGCVYADSIN-FMIVXFBMSA-N 251.351 2.241 30 40 CEEB N#Cc1cc(C#N)c(SCc2ccccn2)nc1N 19816104 LRLWPCRZZLSWOA-UHFFFAOYSA-N 267.317 2.094 30 40 CEEB Cn1ncc2c1CCC[C@H]2NC(=O)c1cccc(C#N)c1 24987101 XUGJXLCFCWUTDS-CQSZACIVSA-N 280.331 2.099 30 40 CEEB C=CCNC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 7949408 NWOGXVMPMACGQM-OAHLLOKOSA-N 270.332 2.253 30 40 CEEB COc1ccc(/C(N)=N/OC(=O)c2cccs2)cc1 18173004 OJNIWUCWEBOZLJ-UHFFFAOYSA-N 276.317 2.234 30 40 CEEB C[C@H]1CCCN(/C(N)=N/Cc2cccc(C#N)c2)C1 97001262 ZWDSRXMCQCMSKY-LBPRGKRZSA-N 256.353 2.105 30 40 CEEB N#Cc1cccc(CN[C@H]2CCCCC[C@H]2C(N)=O)c1 97113899 DEJCFURFHJYIFI-CABCVRRESA-N 271.364 2.082 30 40 CEEB CN1C(=O)S/C(=C\c2ccccc2OCC#N)C1=O 408807714 DXVYFLZFGVNDJZ-FLIBITNWSA-N 274.301 2.255 30 40 CEEB CCOC(=O)C(=NNc1ccccc1)C(=O)C(F)(F)F 254349788 HIVZWGFKJDAQNI-UHFFFAOYSA-N 288.225 2.149 30 40 CEEB N#Cc1cccc(NC(=O)CCOCC(F)(F)F)c1 19847213 MINLTYXUMFBGQZ-UHFFFAOYSA-N 272.226 2.466 30 40 CEEB CCc1nn(CCC#N)c(=O)c2cc3oc(C)cc3n12 13565485 BXRXJDMHGJQQDR-UHFFFAOYSA-N 270.292 2.027 30 40 CEEB CCCCCC/C=C/[C@H](O)[C@@H](O)C#CC#C[C@@H](O)CC 604377490 IIHWCRGLLODDFQ-NJAOAXOHSA-N 278.392 2.013 30 40 CEEB biogenic,in-vitro C#CC(CC)(CC)NS(=O)(=O)c1ccc(F)c(F)c1 6850633 NDUZGRCUORSHFJ-UHFFFAOYSA-N 287.331 2.435 30 40 CEEB COCc1cncc2c1CCN(C(=O)C1(C#N)CCCC1)C2 1565546419 AUESUAXLEWLCTP-UHFFFAOYSA-N 299.374 2.197 30 40 CEEB Cc1cc(C)n(/N=C/c2ccc(F)cc2)c(=O)c1C#N 75927 KPDUPHCUVYGVPV-GIJQJNRQSA-N 269.279 2.358 30 40 CEEB N#CC(C#N)=NNc1ccc(I)cc1 46401 KTGLAUQDVTYHBP-UHFFFAOYSA-N 296.071 2.106 30 40 CEEB Cc1csc(N2CCN(C[C@H](C#N)CCC#N)CC2)n1 65621469 QGLXIHRXUTUUST-ZDUSSCGKSA-N 289.408 2.017 30 40 CEEB O=c1[nH]ncc(N/N=C/[C@H]2CC=CCC2)c1Br 5687331 QDARSAKWKPQOII-UVDXRHSJSA-N 297.156 2.286 30 40 CEEB CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\C(C)=O 70754919 LXOFLYYUTXRVGQ-UHFFFAOYSA-N 287.319 2.306 30 40 CEEB CCN(CCC#N)C(=O)CNc1cc(F)ccc1F 88522985 CNLPAFWWTDNFME-UHFFFAOYSA-N 267.279 2.139 30 40 CEEB C#CCN1CCC(C(=O)N2CCC[C@H]3CCC[C@@H]32)CC1 89261695 IPBJAJFEJWGYCR-ZBFHGGJFSA-N 274.408 2.123 30 40 CEEB CC(C)CNC(=S)N/N=C\c1ccc([N+](=O)[O-])cc1 33659655 ZGXFNWBSZUTJSY-ZSOIEALJSA-N 280.353 2.049 30 40 CEEB CCO[C@@H](C)COS(=O)(=O)c1ccc(C)cc1 34196049 MULOYHAWVKRCKQ-NSHDSACASA-N 258.339 2.125 30 40 CEEB CCCCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 225874292 HDPZVJRAUJURJE-GFCCVEGCSA-N 263.341 2.300 30 40 CEEB C=CCN(CC=C)Cc1cccc(S(=O)(=O)N(C)C)c1 46703772 GSQDNDOBEKYBBU-UHFFFAOYSA-N 294.420 2.111 30 40 CEEB CCOC[C@H](O)CSc1nc(C)cc(C)c1C#N 193783945 ATERFJXLSUAHIU-NSHDSACASA-N 266.366 2.060 30 40 CEEB COc1cc(CC#N)c([N+](=O)[O-])cc1Br 145248447 XHNZSWWSWOQSDG-UHFFFAOYSA-N 271.070 2.432 30 40 CEEB Cc1cnn(CC2CN(Cc3ccc(C#N)cc3F)C2)c1 1849464410 CLMBCNVAVDMDOE-UHFFFAOYSA-N 284.338 2.334 30 40 CEEB N#Cc1nc(-c2ccccc2F)oc1N1CCOCC1 529158 PDBGGGYOEKMFDJ-UHFFFAOYSA-N 273.267 2.189 30 40 CEEB O=S(=O)(OC[C@H]1CCCO1)c1ccc(Cl)cc1 8981524 SVZUCPOTYAPYJP-SNVBAGLBSA-N 276.741 2.224 30 40 CEEB C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N(CC)CC)C1=O 487007 YBNRJOLTWBCDRJ-GFCCVEGCSA-N 276.163 2.484 30 40 CEEB biogenic Cc1c(CN[C@@H]2COc3ccccc32)cc(C#N)n1C 105468550 MXIZWDYVCWEOEG-OAHLLOKOSA-N 267.332 2.429 30 40 CEEB C/N=C(/NC)NCc1ccc(CN2CCC[C@@H](C)C2)cc1 57887925 METLRWNPROJEPJ-CQSZACIVSA-N 288.439 2.213 30 40 CEEB CC(=O)c1csc(C(=O)N(C)[C@@H](C)CC#N)c1 106771874 GSAAFCKMHQIRDY-QMMMGPOBSA-N 250.323 2.325 30 40 CEEB N#Cc1ccc(CCC(=O)N2CCOC[C@H]2C2CC2)cc1 89971504 QXGRSNQEKNOGDL-INIZCTEOSA-N 284.359 2.128 30 40 CEEB COc1ccc(/C=C/C(=O)c2cnn(C)c2)c(OC)c1 49151514 FENHAAIYLVBVIW-FNORWQNLSA-N 272.304 2.333 30 40 CEEB COc1ccc(Br)cc1-c1n[nH]nc1C#N 5593395 YBRWDQWDAOTZIH-UHFFFAOYSA-N 279.097 2.114 30 40 CEEB CCN(CC#N)C(=O)c1scnc1C(C)(C)C 80903600 WUEYLOQWZRFEPZ-UHFFFAOYSA-N 251.355 2.426 30 40 CEEB COc1ccc(F)cc1CSCC(=O)N(C)CCC#N 96403364 FWCMMOFAYBCKDI-UHFFFAOYSA-N 296.367 2.440 30 40 CEEB CC(C)C[C@H](C)OCCC(=O)NC1(C#N)CCOCC1 87366167 DCBRYTWZNBOLLU-ZDUSSCGKSA-N 282.384 2.017 30 40 CEEB Cc1cnc2[nH]ccc2c1B1OC(C)(C)C(C)(C)O1 306610916 FOQDUFNBTXDOIJ-UHFFFAOYSA-N 258.130 2.171 30 40 CEEB CN(Cc1cccc(C#N)c1)C(=O)c1ccc([N+](=O)[O-])cn1 89361064 SRCYGHBGMSWLBE-UHFFFAOYSA-N 296.286 2.134 30 40 CEEB Cc1csc([C@H]2CN(c3ncccc3C#N)CCO2)n1 65474217 XBDJPWGWPFRFBK-GFCCVEGCSA-N 286.360 2.296 30 40 CEEB CN(C)c1ccc(NC(=O)C(F)(F)F)cc1C#N 226280148 BHNKHZINVJKAKX-UHFFFAOYSA-N 257.215 2.125 30 40 CEEB COc1ccc(C(=O)O/N=C2/C=CC(=O)C(C)=C2)cc1 16779836 XCSHVBRAJPXKSG-VBKFSLOCSA-N 271.272 2.293 30 40 CEEB CCOC(=O)/C(C#N)=N\Nc1ccc(Cl)cc1 17004739 PQDRRQIRVTVLBS-GDNBJRDFSA-N 251.673 2.195 30 40 CEEB Cc1cc(Oc2nccnc2C#N)c(F)cc1[N+](=O)[O-] 123442417 FQLLZUYKRUQZGE-UHFFFAOYSA-N 274.211 2.496 30 40 CEEB N#CCCNC(=O)CSc1ccc(F)cc1F 7721840 AEBTVGRVYMSGGQ-UHFFFAOYSA-N 256.277 2.087 30 40 CEEB C=CCCn1ccn(-c2ccccc2CC)c(=O)c1=O 2298049598 SXQOPWSFXMOSCT-UHFFFAOYSA-N 270.332 2.138 30 40 CEEB N#Cc1cn[nH]c1NC(=O)COc1ccc2ccccc2c1 32819185 XSWFXQBCBDXEKQ-UHFFFAOYSA-N 292.298 2.452 30 40 CEEB O=C1c2ccccc2N[C@@H](c2cccc(O)c2)N1O 79907 KSGSHRAZEGUTGH-CYBMUJFWSA-N 256.261 2.348 30 40 CEEB Cc1ccccc1N/C(N)=N/CCNc1ccccn1 72272406 OLOUHKPPOZVNHN-UHFFFAOYSA-N 269.352 2.229 30 40 CEEB Cc1ccc2[nH]c3nc(SCC#N)nnc3c2c1 4976295 IFYJGQNXSMPZSU-UHFFFAOYSA-N 255.306 2.430 30 40 CEEB N#CCN(CC#N)C(=O)c1cc2ccccc2s1 58194162 GGGSFSJMFLXWPH-UHFFFAOYSA-N 255.302 2.391 30 40 CEEB CC(=O)Nc1cccc(C(=O)NCC#Cc2ccccc2)c1 12730646 AZRALKSILMSCGA-UHFFFAOYSA-N 292.338 2.427 30 40 CEEB COc1ccc(CNC(=O)c2cccc(C#N)c2)cc1 3518731 MYOBCSVWVYLUPN-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB N#CC1(NC(=O)COc2ccc(F)cc2F)CCCC1 14199042 GFNIXCKTIJUKIS-UHFFFAOYSA-N 280.274 2.296 30 40 CEEB C#CCn1c(CCNC(=O)c2ccco2)nc2ccccc21 4623990 MKPZROAJLFNTCR-UHFFFAOYSA-N 293.326 2.235 30 40 CEEB COC[C@](C)(C#N)NC(=O)c1cc(F)cc2cccnc12 96489118 PYEUIACZOUWFAY-HNNXBMFYSA-N 287.294 2.032 30 40 CEEB Cc1cc(CC(=O)N(CCC#N)c2ccccc2)no1 81326184 MPUAJFGZMWDRIZ-UHFFFAOYSA-N 269.304 2.472 30 40 CEEB C[C@H](Nc1ccc(C#N)cn1)C(=O)Nc1ccccc1 71899599 PSNSIWKASXADHG-NSHDSACASA-N 266.304 2.392 30 40 CEEB C#C[C@H](OC(=O)c1ccc(C(=O)NC2CC2)cc1)C1CC1 97032386 FJPDNKOYAQTOGE-HNNXBMFYSA-N 283.327 2.147 30 40 CEEB CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 170027383 TXGGQXPDCQECLR-UHFFFAOYSA-N 294.131 2.302 30 40 CEEB CC(=O)N[C@H](C#N)c1nnc(Nc2ccc(C)cc2)s1 72238743 ZJYRASBBYOOAFM-LLVKDONJSA-N 287.348 2.291 30 40 CEEB C=C(Cl)CN1C(=O)C(=O)N([C@H](C)c2ccccc2)C1=O 78821738 IURKWSREHHDBFM-SNVBAGLBSA-N 292.722 2.291 30 40 CEEB COc1cc([C@H](C#N)N2CCO[C@@H](C)C2)cc(Cl)c1O 41194391 ZBEJPVONLRTVIQ-CABZTGNLSA-N 296.754 2.340 30 40 CEEB C=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](C(=O)O)C1 199750870 TYHLUCBZLJPFFD-STQMWFEESA-N 275.304 2.332 30 40 CEEB Cn1nc(CNC(=O)c2cccc(C#N)c2)c2c1CCCC2 96099108 DZZNMFHFIHXYJN-UHFFFAOYSA-N 294.358 2.101 30 40 CEEB C=CCN1CCN(C(=O)c2ccoc2)Cc2cccnc21 96198883 KTJJGADKUSLZSI-UHFFFAOYSA-N 283.331 2.323 30 40 CEEB CC1=CC=CC(=O)C#CC#CC(C)=CC=CC(=O)C#CC#C1 1547138090 IKUTZDINWPZKTN-UHFFFAOYSA-N 284.314 2.157 30 40 CEEB CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(C#N)cn2)C1 114907781 ZOAWTNYZXQHFAM-GFCCVEGCSA-N 288.351 2.057 30 40 CEEB COC(=O)CN/C=C\C(=O)c1ccc(Cl)c(Cl)c1 13286748 WEUPRNUQHWXANA-PLNGDYQASA-N 288.130 2.452 30 40 CEEB N#Cc1c(F)cccc1N1CCN(c2nccs2)CC1 28943834 HZIUEHWLWNYZIP-UHFFFAOYSA-N 288.351 2.480 30 40 CEEB NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 13556427 AZTASKRPWMAJOD-VGOFMYFVSA-N 290.304 2.022 30 40 CEEB biogenic N#Cc1c(NC(=O)Nc2cccnc2)sc2c1CCNC2 50076296 BPYXXTDRNFDUGN-UHFFFAOYSA-N 299.359 2.304 30 40 CEEB COc1cc(Br)cc(C#N)c1OC(C)=O 20157661 IWAITWNNGNGXHU-UHFFFAOYSA-N 270.082 2.255 30 40 CEEB CN(C)c1ncccc1C(=O)Nc1cccc(C#N)c1 31676944 OTHOQRPSBKSCDF-UHFFFAOYSA-N 266.304 2.272 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)CC12CC3CC(CC(C3)C1)C2 51347350 IJPNNNCNDQCDQR-PCPABOIYSA-N 274.364 2.048 30 40 CEEB COc1cc(C#N)ccc1OCCn1cccc(C)c1=O 77239465 AZBIYDVTYJZOQO-UHFFFAOYSA-N 284.315 2.116 30 40 CEEB O=C1C=C(Nc2ccccc2)c2ncccc2C1=O 1575006 AMWHXDZWCAJAAT-UHFFFAOYSA-N 250.257 2.300 30 40 CEEB CC1(C)CN(C(=O)NCCCCC#N)CCS1 79052180 SXTNIALURZAZID-UHFFFAOYSA-N 255.387 2.217 30 40 CEEB C[C@@H]1CN(/C=C(\Cl)C(=O)C(F)(F)F)C[C@@H](C)O1 3181726 XRUIEYOCENGQOJ-QSSILZCLSA-N 271.666 2.307 30 40 CEEB C#CCn1c([C@@H]2CC(=O)N(CC3CC3)C2)nc2ccccc21 12539331 SYPDDHIWWMXBPJ-CQSZACIVSA-N 293.370 2.395 30 40 CEEB Cc1nn(CN(C)Cc2cccc(C#N)c2)c(=S)n1C 25478430 GMPHTMUXZDECKU-UHFFFAOYSA-N 287.392 2.221 30 40 CEEB N#Cc1ccc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)cc1 28003847 SDWNWDDFYFUGFH-UHFFFAOYSA-N 295.254 2.423 30 40 CEEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccn1 28779237 GMDQZZUXMICWJG-LLVKDONJSA-N 251.289 2.444 30 40 CEEB C=C(Cl)C[S@@](=O)Cc1cccc2c1OCCO2 95351490 OBLUHYSGIDNAMY-KRWDZBQOSA-N 272.753 2.459 30 40 CEEB N#Cc1cccc(NC(=O)c2ccc3c(c2)OCC(=O)N3)c1 13017709 XRUVMVATSDZMIX-UHFFFAOYSA-N 293.282 2.141 30 40 CEEB N#Cc1ccc(CN2C(=O)COc3ccccc32)cc1 19485899 QGLOAQQQRVHXQN-UHFFFAOYSA-N 264.284 2.484 30 40 CEEB CC(C)(C)[C@@H](O)CNc1ccc([N+](=O)[O-])c(C#N)c1 97144855 CINYFCAVHOLOPP-LBPRGKRZSA-N 263.297 2.285 30 40 CEEB CN(Cc1ccc2c(c1)OCCO2)c1ccc(C#N)nc1 530933929 RMFIUMVZVDXWAA-UHFFFAOYSA-N 281.315 2.361 30 40 CEEB Cc1ccc(COc2nn(C)c(N)c2C#N)c(C)c1 225829496 PICYNDZRVHOZRW-UHFFFAOYSA-N 256.309 2.070 30 40 CEEB NC(N)=NCCSc1cc(C(F)(F)F)cc(Cl)n1 91695081 IWFLZIVQRLGFCL-UHFFFAOYSA-N 298.721 2.119 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccoc1 253378298 ZXWHGTIELFWJIP-JYJNAYRXSA-N 277.364 2.462 30 40 CEEB N#Cc1cnc(S[C@@H](C#N)C2CCCCC2)nc1N 71908668 LPUUDRYNCCMQLD-NSHDSACASA-N 273.365 2.495 30 40 CEEB CC1(C)COB(c2ccc(O)c(C(F)(F)F)c2)OC1 169807969 BEFCQRFDWLSSIH-UHFFFAOYSA-N 274.047 2.179 30 40 CEEB Cc1cc(NC(=O)COc2ccccc2C#N)sn1 96449158 ISZCYHNOXJRCBX-UHFFFAOYSA-N 273.317 2.341 30 40 CEEB C#CCOC(=O)CCC(=O)NCC1CCCCCC1 5826389 PYPKMTQATULSPJ-UHFFFAOYSA-N 265.353 2.030 30 40 CEEB COc1ccc(/C=N/NC(=S)SC)cc1OC 13682790 BNISWIWBOJQPPO-KPKJPENVSA-N 270.379 2.275 30 40 CEEB N#Cc1cccc(S(=O)(=O)NCCc2cccs2)c1 7310111 KFIMEACSHYVMSY-UHFFFAOYSA-N 292.385 2.141 30 40 CEEB COCCN[C@H](C#N)c1cccc(Br)c1 20176169 QZRFCONPMPAMNQ-LLVKDONJSA-N 269.142 2.250 30 40 CEEB C#CCNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 103414271 HVHKGBMLBLBTDP-IENTYSSBSA-N 251.757 2.314 30 40 CEEB N#CCN(C(=O)COc1ccccc1F)C1CCCC1 78208997 FGJCQHXNRRDNIS-UHFFFAOYSA-N 276.311 2.499 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 6741375 CVNRBUZETSWFOG-IFFSRLJSSA-N 288.328 2.081 30 40 CEEB N#Cc1ccc(O[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])c1 43414621 INWHEUZGJOEODT-DGCLKSJQSA-N 262.265 2.149 30 40 CEEB CCCCN1C(=O)/C(=C/c2cc(C#N)cs2)NC1=S 101460276 FIYMIHAJSDCXBX-WDZFZDKYSA-N 291.401 2.477 30 40 CEEB CCCCCCCNC(=O)C(=O)NCc1cccs1 408709661 DWTYJKKDOXACJY-UHFFFAOYSA-N 282.409 2.451 30 40 CEEB N#Cc1cc(N)ccc1N1CCN(c2cccc(O)c2)CC1 408712858 XCWGUOUYLRLHER-UHFFFAOYSA-N 294.358 2.173 30 40 CEEB Cn1c(-c2ccccc2)nnc1[C@H](C#N)C(=O)C1CCC1 66866429 ILKYTAXKTNDMSC-CYBMUJFWSA-N 280.331 2.458 30 40 CEEB O=C1NCCC/C1=N\Nc1ccc(Br)cc1 5944848 SCVDTEHDHGYDMX-XNTDXEJSSA-N 282.141 2.127 30 40 CEEB C#CCNC(=O)NC[C@@H](C)c1ccc(F)c(F)c1 96431349 QNWMRKCCXVBPNN-SECBINFHSA-N 252.264 2.001 30 40 CEEB C#CCNC(=O)CNC(C)(C)c1cccc(C(F)(F)F)c1 68454663 LPCHUWPTAYDXEN-UHFFFAOYSA-N 298.308 2.280 30 40 CEEB C#Cc1cccc(NC(=O)N[C@@H](CO)Cc2ccccc2)c1 71926299 UVIGTWJBLKRWSR-QGZVFWFLSA-N 294.354 2.393 30 40 CEEB Cc1cccc(-c2nnc(SCC#CCO)o2)c1 8715429 NAWOQXMDPFUMDY-UHFFFAOYSA-N 260.318 2.133 30 40 CEEB COc1cc(C#CBr)cc2c1OCO2 65336712 VFFOXWXOEFPGQX-UHFFFAOYSA-N 255.067 2.128 30 40 CEEB N#Cc1ccc(NCCNC(=O)Nc2ccccc2)nc1 32912551 XIWIFIFPZNFXJI-UHFFFAOYSA-N 281.319 2.187 30 40 CEEB N#Cc1cc(Cl)ccc1Cn1nccc1[N+](=O)[O-] 186591751 MWQZIQAAZGISMZ-UHFFFAOYSA-N 262.656 2.365 30 40 CEEB Cc1ccc(C#N)cc1NC(=O)N1CCO[C@H](C)C1 79317268 DZJLLDNRKHFBKC-LLVKDONJSA-N 259.309 2.119 30 40 CEEB Cc1cc(C(=O)Cn2ccc(C)c(C#N)c2=O)ccc1F 97094757 VBQOGTIRLJAAHQ-UHFFFAOYSA-N 284.290 2.359 30 40 CEEB COc1cccc(NC2CCN(CCC#N)CC2)c1 71897363 RPGUCNSVNKTOLV-UHFFFAOYSA-N 259.353 2.485 30 40 CEEB N#CC(Br)(Br)Br 14769492 WDNIHYDTZZOFLR-UHFFFAOYSA-N 277.741 2.348 30 40 CEEB in-vitro CC(=O)/C(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)=C(/C)O 16136416 OQENIQGJSKELGV-IZZDOVSWSA-N 294.219 2.107 30 40 CEEB CCOc1cc(C(=O)NCC#N)cc(OCC)c1OCC 5592972 OAXXFHOYAMHIIJ-UHFFFAOYSA-N 292.335 2.136 30 40 CEEB Cc1c(CCC#N)c(=O)n2c([nH]c3ccccc32)c1C#N 100152384 JNULUEAMHRXPCE-UHFFFAOYSA-N 276.299 2.417 30 40 CEEB Cc1csc(C2=C(O)CN(/N=C/c3cccnc3)C2=N)n1 102732169 MTFHKRPUWVXHPL-MMTBQSCKSA-N 299.359 2.443 30 40 CEEB Cc1ccc(F)c(OCC(=O)N[C@@](C)(C#N)C2CC2)c1 78056749 WXDIETXTEZOKFT-HNNXBMFYSA-N 276.311 2.321 30 40 CEEB CC(C)(CCC(C)(C)NCCC#N)NCCC#N 1731317 JLJFSHQJYFUVBI-UHFFFAOYSA-N 250.390 2.330 30 40 CEEB C=CCOc1ccc(CNCCCN(C)C)cc1OC 8373853 RVLZQPUCIQKGNH-UHFFFAOYSA-N 278.396 2.301 30 40 CEEB O=C(NCc1ccccc1)/C(=N\O)c1ccccc1 100820796 AJNAEAAFJSVAEG-VKAVYKQESA-N 254.289 2.181 30 40 CEEB N#Cc1c(F)cccc1NCCNC(=O)c1ccc(O)cc1 58405473 QYQWHWSRWMMWOK-UHFFFAOYSA-N 299.305 2.245 30 40 CEEB CN1CCC(O)(C#CCNc2ccc(Cl)cc2)CC1 2213053 FHSQZPFWRYRZDC-UHFFFAOYSA-N 278.783 2.212 30 40 CEEB COc1cccc(C(N)=O)c1OCc1ccc(C#N)cc1 12900314 WJZYUVLPYXPSND-UHFFFAOYSA-N 282.299 2.245 30 40 CEEB N#Cc1ccc(CNCCN2CCCCCC2=O)cc1 48712691 ZLCNLQHRENZBHP-UHFFFAOYSA-N 271.364 2.050 30 40 CEEB COc1ccc(NC(=O)[C@@H]2CCCN2CCC#N)cc1 49332794 WZERMHABOXWDBW-AWEZNQCLSA-N 273.336 2.012 30 40 CEEB C[C@](C#N)(NC(=O)CN1CCCCCCC1)C1CC1 7016534 JRQFDJBJIUOAPM-OAHLLOKOSA-N 263.385 2.061 30 40 CEEB CN(C)C1CCN(c2c(F)cc(C#N)cc2F)CC1 69323476 JFUCUVZOVRZHBL-UHFFFAOYSA-N 265.307 2.367 30 40 CEEB CC(C)CNC(=O)CNc1cc(C#N)c2ccccc2n1 72290342 HCYZFRBALVIIEY-UHFFFAOYSA-N 282.347 2.291 30 40 CEEB Cc1nc2c(-c3ccccc3)c(C)nn2c(N)c1C#N 408919854 DHRDDGRAHMRHMB-UHFFFAOYSA-N 263.304 2.467 30 40 CEEB C=CCOCCCC(=O)N(C)Cc1ccc(C(=O)O)cc1 89351080 GCBIFRWGUGRKMT-UHFFFAOYSA-N 291.347 2.326 30 40 CEEB O=C(O)C(=O)/C=C/c1ccc(Br)cc1 34469134 PNTNYSBERFXLNE-ZZXKWVIFSA-N 255.067 2.116 30 40 CEEB C[C@H]1CN(C)C(=O)/C1=N\Nc1ccc(Cl)cc1 15922275 GUMWCRZQZKQKSX-XCWPYAQASA-N 251.717 2.216 30 40 CEEB CC(Cl)(Cl)C(=O)O/N=C1\CCCCCN1 3188888 ZYYNGGFJYVDPDJ-UHFFFAOYSA-N 253.129 2.201 30 40 CEEB O=C1c2ccccc2C(=O)c2cc(C/C=N/O)ccc21 100917306 MBDVNMDOGAEWAC-CAOOACKPSA-N 265.268 2.465 30 40 CEEB C/C(C[C@@H](C)N(O)C(=O)Nc1cccc([N+](=O)[O-])c1)=N\O 101272457 KHSLKCUSGSNYIF-MBBDXHFBSA-N 296.283 2.447 30 40 CEEB C[C@H]1CN(c2ccc(NC(=O)CC#N)cc2)C[C@H](C)O1 42089 LWKXLBZDIMTDKY-RYUDHWBXSA-N 273.336 2.152 30 40 CEEB C[C@H](CN(C)c1ccc(C#N)c(Cl)c1)C(=O)O 61845348 DHDVGQOGWYZVBT-MRVPVSSYSA-N 252.701 2.369 30 40 CEEB CN1CCC(=NNC(=S)Nc2ccccc2)CC1 56681532 MXKQNZVYWKZEBM-UHFFFAOYSA-N 262.382 2.055 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccs1 101536825 OECXUCUSQUVKMW-APGPRJSOSA-N 298.367 2.135 30 40 CEEB CCN(CC#N)C(=O)Cc1c(F)cccc1Cl 45049475 INYRVICUWSBXBB-UHFFFAOYSA-N 254.692 2.394 30 40 CEEB N#Cc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 7307916 KZLOETFAYTUJNS-UHFFFAOYSA-N 298.367 2.305 30 40 CEEB CCNC(=O)c1cccc(CNC(=O)C2(C#N)CCCC2)c1 69417888 CEMYFKBHCWYCHM-UHFFFAOYSA-N 299.374 2.136 30 40 CEEB N#CCNC(=O)[C@H](OC1CCCC1)c1ccccc1 69586182 UAAUMTJSHUVOAK-CQSZACIVSA-N 258.321 2.327 30 40 CEEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)[C@H]1C[C@@H]1c1ccccc1 98055453 WVBWOJWYWCXGNX-SSTXIFODSA-N 283.335 2.065 30 40 CEEB COc1ccc(C)cc1CS(=O)(=O)CCCC#N 97164115 WVBQKGWOCSKLIT-UHFFFAOYSA-N 267.350 2.222 30 40 CEEB COc1cccc(Cl)c1CC(=O)N[C@H](C#N)C1CC1 97378956 FAVDQADUDCLASB-GFCCVEGCSA-N 278.739 2.309 30 40 CEEB Nc1cc(N)c(/C=N\Nc2ccccc2)cc1C=O 33368279 OLBTZHWNRLHWJK-IUXPMGMMSA-N 254.293 2.110 30 40 CEEB C[C@H]1CC(=O)C2=C(C1)Nc1nonc1N[C@@H]2c1cccnc1 20731016 PFDMAVWKBOUZNU-AMIZOPFISA-N 297.318 2.296 30 40 CEEB C=CCOc1ccc(C(=O)N2CCN(CC)CC2)cc1 6438651 UKPOVOMGAKAVSE-UHFFFAOYSA-N 274.364 2.029 30 40 CEEB CCCOc1ccc(/C(=N/O)C(C)(C)NO)cc1 7813431 HCUKNOOEBPQJIT-OWBHPGMISA-N 252.314 2.411 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cc(F)ccc2F)C(=O)O1 44013267 QTQWPLODBFTDTB-JBQRSBCVSA-N 292.237 2.193 30 40 CEEB N#Cc1cccc(NC(=O)CCCNC(=O)c2ccco2)c1 11372129 ILISGOCTAOJQBQ-UHFFFAOYSA-N 297.314 2.300 30 40 CEEB C#Cc1cccc(N(CC(=O)N(C)CCC#N)C(C)C)c1 69509075 KQFIHTJILJWJCV-UHFFFAOYSA-N 283.375 2.255 30 40 CEEB Cc1cccc(NCCNc2ncccc2C#N)n1 71907727 NNNMGZJOMOWHAX-UHFFFAOYSA-N 253.309 2.181 30 40 CEEB C=CCOc1cccc(NS(=O)(=O)[C@H](C#N)CC)c1 95986801 LLKWMANRZAHKDC-ZDUSSCGKSA-N 280.349 2.295 30 40 CEEB COC(=O)CN(CC(C)C)c1ncc(C#N)cc1Cl 89840116 PMDMXWZVKPHUDS-UHFFFAOYSA-N 281.743 2.242 30 40 CEEB C=CCNS(=O)(=O)c1cc2c(cc1OC)CCCC2 225364313 NGKHKLDVZIFZGQ-UHFFFAOYSA-N 281.377 2.038 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N[C@H](CC(C)C)c1ccccn1 95439816 KDYQPFIZAVMJPW-TZMCWYRMSA-N 295.408 2.390 30 40 CEEB CCN(CC(=O)NC(C)C)Cc1ccc(C#N)cc1F 53897078 ZTVYLNOTYVXIDJ-UHFFFAOYSA-N 277.343 2.044 30 40 CEEB CCN(CC)c1ccc(/C=N/N2CCOCC2)cc1 282514 OWQCVAGOYIOPDA-DTQAZKPQSA-N 261.369 2.199 30 40 CEEB Cc1ccc([C@H]2[C@H](C#N)[C@H](C#N)N3CCCN23)cc1 19169646 LAPCIVNYLSDPGY-ILXRZTDVSA-N 252.321 2.004 30 40 CEEB C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(N)sc32)cc1 15082037 LWNFYCVGDCPFNK-NSHDSACASA-N 299.355 2.211 30 40 CEEB O=C/C(=N\Nc1ccc(F)cc1)C(=O)c1ccncc1 100417188 CNIQTDPOLDGJJS-QGOAFFKASA-N 271.251 2.070 30 40 CEEB CC(C)(C)n1cccc(/C=N/NC(N)=S)c1=S 344337 VUNLOOBQRJTLCX-NTUHNPAUSA-N 268.411 2.140 30 40 CEEB C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1 421740 MBLVCNOEBHFLLS-SECBINFHSA-N 299.359 2.050 30 40 CEEB C=CCN(CC=C)C(=O)[C@@H]1CCCC[C@H]1C(=O)O 3194092 JNHYWDRDQBIIOS-VXGBXAGGSA-N 251.326 2.078 30 40 CEEB CCOC(=O)C[N+](C)(C)[C@H](C#N)[C@@H](C)c1ccccc1 1610942 CYYCSBUIYCSPJR-DZGCQCFKSA-N 275.372 2.322 30 40 CEEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccccn1 23019270 LUMOPZLATOOXKH-UHFFFAOYSA-N 297.362 2.380 30 40 CEEB S=C(NCCc1ccccc1)N/N=C/c1ccco1 3239801 FDDHDOKWSNAJFV-LFIBNONCSA-N 273.361 2.320 30 40 CEEB N#Cc1ccc(F)c(CN2C(=O)c3ccccc3C2=O)c1 11148535 NVPSWFPDIUPDPH-UHFFFAOYSA-N 280.258 2.494 30 40 CEEB Cc1cc(C)cc(-n2ncc3c(=O)n(CCC#N)cnc32)c1 12914916 UKQRJZSPQTYCJR-UHFFFAOYSA-N 293.330 2.113 30 40 CEEB Oc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1O 5204668 ZBWXCVZQJFWFSS-OVCLIPMQSA-N 268.276 2.420 30 40 CEEB C/C(=N\Nc1ccccn1)c1ccc(-n2cncn2)cc1 8446274 IJDZTUJWKIXCJU-XDHOZWIPSA-N 278.319 2.498 30 40 CEEB C[C@@H](Nc1ccc(C#N)cn1)C(=O)Nc1ccccc1 71899600 PSNSIWKASXADHG-LLVKDONJSA-N 266.304 2.392 30 40 CEEB Cc1ccc(N2CCC[C@H](Nc3ncccc3C#N)C2)nn1 69869938 AVFNMTRBDPEPED-AWEZNQCLSA-N 294.362 2.133 30 40 CEEB Cc1nc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)ccc1C#N 89536851 RSRJXFJYACXXOG-LSDHHAIUSA-N 285.347 2.045 30 40 CEEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C 225858936 YCTZDARWMITWCW-LBPRGKRZSA-N 288.395 2.295 30 40 CEEB O=C[C@@H]1[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 242677033 SVWDQIOLCNLHNF-PMPSAXMXSA-N 286.352 2.441 30 40 CEEB COc1cc2c(c(O)c1O)[C@]1(C)OC(C)=CC(=O)[C@]1(C)C2 1772591646 JPRNSLIVMOVBRU-HOTGVXAUSA-N 290.315 2.387 30 40 CEEB Cc1cc(C(=O)OCCOc2ccc(C#N)cc2)on1 17992615 TVQKAMYKJSXPQB-UHFFFAOYSA-N 272.260 2.091 30 40 CEEB Cc1cc(C)c(C#N)c(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)n1 1889071900 PJANVBFWTZCOAB-GJZGRUSLSA-N 296.418 2.491 30 40 CEEB CN(Cc1cccc(C#N)c1)c1ncccc1[N+](=O)[O-] 30522967 HCEPYAQSRWFVTE-UHFFFAOYSA-N 268.276 2.498 30 40 CEEB C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCNC2 2056225118 CWJBJPGSELTUOL-KRWDZBQOSA-N 280.375 2.457 30 40 CEEB C=CCOC1[C@H]2CCC[C@H]1CN(C(=O)C1(F)CC1)C2 1565547052 JVKDTVATWVZNNN-RYUDHWBXSA-N 267.344 2.318 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)CC12CC3CC(CC(C3)C1)C2 51347351 IJPNNNCNDQCDQR-RRHJKOLHSA-N 274.364 2.048 30 40 CEEB CNC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1 32783771 OFUXIRWUOINOAZ-UHFFFAOYSA-N 296.326 2.376 30 40 CEEB O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 89144 ZQEDOCXKSFRCGX-UHFFFAOYSA-N 285.230 2.194 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1 142037 BVVCCXQNTAZSOF-UHFFFAOYSA-N 282.324 2.340 30 40 CEEB Cc1nc2c3ccccc3nc(SCC#N)n2n1 2968902 FEYUFPIHTRMMSZ-UHFFFAOYSA-N 255.306 2.202 30 40 CEEB CCN(CC)CCOC(=O)[C@@H]1O[C@@H]1c1ccccc1 1691394 BQITUCOPGKNCRG-ZIAGYGMSSA-N 263.337 2.012 30 40 CEEB Cc1ccn(Cc2nc(-c3ccsc3)no2)c(=O)c1C#N 97114918 QKKPGGMZBCEDFR-UHFFFAOYSA-N 298.327 2.188 30 40 CEEB C=CCOc1ccc(OCc2nnc(C)n2C)cc1 97114881 FKRLBFLUWHRXEQ-UHFFFAOYSA-N 259.309 2.267 30 40 CEEB C/C(=N\NC(=S)NC1CC1)c1ccc(F)c(F)c1 44062942 TWDUWFBKFUBUHN-FRKPEAEDSA-N 269.320 2.315 30 40 CEEB CC(=O)C1=C(O)OC(C)=C[C@]12Nc1ccccc1O2 100489884 SWRQGDWBVWSETI-CQSZACIVSA-N 259.261 2.480 30 40 CEEB CO/C(O)=N/c1nnc(-c2ccccc2OC)s1 17208315 WQGDSKJYDVQOTF-UHFFFAOYSA-N 265.294 2.406 30 40 CEEB C[C@H](O)[C@H]1CCCCN1Cc1ccc(F)cc1C#N 69879540 WKNMKKJUTTVYRL-XHDPSFHLSA-N 262.328 2.433 30 40 CEEB CCCC/N=C(/NCCc1nc(C)no1)NC1CCCC1 75127837 IZSGEROYTRNQIH-UHFFFAOYSA-N 293.415 2.198 30 40 CEEB C=CCN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 66560356 DXCDEQJSYJJGBE-AWEZNQCLSA-N 283.368 2.001 30 40 CEEB C/C(=C\C(O)=N\S(C)(=O)=O)CCc1ccccc1 77940345 DZVJIDHTOXUCOL-ZHACJKMWSA-N 267.350 2.482 30 40 CEEB Cc1oc(-c2ccccc2)nc1CCOS(C)(=O)=O 39002386 SIRKPSSXHXSLMR-UHFFFAOYSA-N 281.333 2.169 30 40 CEEB CCOc1ccc(/C(C)=N/Nc2nc(C)cc(=O)[nH]2)cc1 48234979 BBRKLOPYOWHKFO-WOJGMQOQSA-N 286.335 2.313 30 40 CEEB N#Cc1nccn1Cc1ccn(-c2ccc(F)cc2)n1 89793902 HELUAMNNOIZWNP-UHFFFAOYSA-N 267.267 2.128 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/[C@H](CC(=O)O)C(=O)O 245239060 FAIFKXVFDPTYBI-DQABBEEXSA-N 280.320 2.114 30 40 CEEB CCO/C(C)=C(\C(C)=O)C(=O)NC1CCCCC1 16979724 NXLNUMYWXGQGEU-ACCUITESSA-N 253.342 2.335 30 40 CEEB N#CCCN1CCN(c2ncc(Cl)cc2Cl)CC1 51406240 OBXDNICTHBOLDK-UHFFFAOYSA-N 285.178 2.424 30 40 CEEB COc1ccc(/C(=N\N)C(=O)c2ccccc2)cc1 104119866 YTVJJTMXSKXWPY-SAPNQHFASA-N 254.289 2.241 30 40 CEEB Cc1nnc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)s1 9494185 IAZMYSPWEZNVLT-MRVPVSSYSA-N 288.332 2.124 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCCC1 13015315 KWKLMDOIFWOPMS-UHFFFAOYSA-N 269.304 2.486 30 40 CEEB COc1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 6646468 PVDIAWOEJXFMLL-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB N#Cc1cnn(CCNc2ccc(Br)cn2)c1 95399778 VZCTWSPDTHGKAI-UHFFFAOYSA-N 292.140 2.024 30 40 CEEB C=CCN/C(=N\C#N)SCC(=O)c1cccc(OC)c1 17838244 RBKXGBLBQLYFOL-UHFFFAOYSA-N 289.360 2.224 30 40 CEEB CSc1nncn1/N=C/c1ccc(OC(F)F)cc1 36611323 VPLCYKCVMNHOOV-GIDUJCDVSA-N 284.291 2.484 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(Cl)cc1 218623199 PHPAYVGZWZZPRF-SDDRHHMPSA-N 272.753 2.056 30 40 CEEB N#Cc1cnn(-c2ccc(OC(F)(F)F)cc2)c1N 44918912 RWYBGGGNRQGPBT-UHFFFAOYSA-N 268.198 2.225 30 40 CEEB COCCn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N 225837830 QABNNKONHNTGDD-UHFFFAOYSA-N 290.754 2.228 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccsc1 96065692 RHXZJKUQVZMVLV-IHRRRGAJSA-N 293.388 2.323 30 40 CEEB N#C[C@@H]1CC[C@@H](OC(=O)c2ccn3cncc3c2)C1 97231077 UANNTSJJWBFCPA-ZWNOBZJWSA-N 255.277 2.183 30 40 CEEB CSC(=NC#N)SCSC(=S)N(C)C 252616806 KFUANAOHFITRCH-UHFFFAOYSA-N 265.454 2.457 30 40 CEEB C=CCNC(=O)NCc1ccc(Br)o1 195572206 JFUOXADESMQLAV-UHFFFAOYSA-N 259.103 2.027 30 40 CEEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)Nc2ccccc21 257254 MZINGTHCWKKIDW-DOJUMQAQSA-N 293.322 2.499 30 40 CEEB Cc1ccc(/C=C\C(=O)C(CN(C)C)CN(C)C)cc1 17131245 LZUVERCBODYSPA-KHPPLWFESA-N 274.408 2.317 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C/CCCCO)c([N+](=O)[O-])c1 4403973 FEAHEHDTLBTQRC-WUXMJOGZSA-N 282.256 2.063 30 40 CEEB Cc1cccc(N/N=C2\C(=O)NN=C2C(F)(F)F)c1C 104819237 IHVRNOLSSZWEBN-UHFFFAOYSA-N 284.241 2.119 30 40 CEEB N#Cc1ccc(N2CC[C@H]3CN(c4ccccn4)C[C@@H]32)cn1 1889102306 CHURURAVUMMQNC-BBRMVZONSA-N 291.358 2.063 30 40 CEEB N#Cc1c(N2CCCCC2)nc2c(c1C#N)CCC2 15109765 RUOZWKCIVFRXOP-UHFFFAOYSA-N 252.321 2.304 30 40 CEEB C[C@H](CN(C)c1ccc(Cl)cc1C#N)C(=O)O 52856361 YKYDCILXKPAUDT-MRVPVSSYSA-N 252.701 2.369 30 40 CEEB CC(C)(C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1 101356299 WDHGSBZURLICCZ-UHFFFAOYSA-N 275.304 2.205 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)n1ncnc1N2 65684 YZIOQXIWKJHKFJ-CQSZACIVSA-N 282.303 2.006 30 40 CEEB CCc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 813549 XYMLKCFTPGAPOT-AWEZNQCLSA-N 284.315 2.057 30 40 CEEB C/C(=N/N=C1\NC(=O)[C@H](C)S1)c1ccc(C)cc1 9189482 CWKACXFHLMMIFM-QNKACBJSSA-N 261.350 2.327 30 40 CEEB N#Cc1ccc(NC(=O)Cn2cc(Cl)cn2)cc1 38053470 OPRJSHKWBSAUQK-UHFFFAOYSA-N 260.684 2.047 30 40 CEEB O=C1[C@H](/C=N/OCc2ccccc2)CCN1c1ncccn1 5377003 MSRGIURDIQTDMP-YRIIZNAFSA-N 296.330 2.032 30 40 CEEB COc1ccccc1-n1c(N)c(C#N)c2c(c1=O)CCCC2 6764300 BMSHJKAHLZOTKL-UHFFFAOYSA-N 295.342 2.179 30 40 CEEB Cc1cnn(C[C@H]2CCCN2c2nnc(C)c(C)c2C#N)c1 70003802 UYGUITRHCOQLLS-CQSZACIVSA-N 296.378 2.139 30 40 CEEB C=C(Cl)CN(C)C[C@@H](O)COCc1ccccc1 71909526 XHSPNQUVZRRCFT-CQSZACIVSA-N 269.772 2.248 30 40 CEEB C=CC/N=C(\NCc1nccn1C)NC1CCC(C)CC1 73633368 VUISWPSKMHWBON-UHFFFAOYSA-N 289.427 2.220 30 40 CEEB CC[C@@H](/C(=N/O)c1ccc(F)cc1)S(=O)(=O)CC 96524609 FSVJIVCDNWPYFQ-DLGQCPFBSA-N 273.329 2.217 30 40 CEEB O=C(O[C@H]1CC/C=C/CCC1)ON1C(=O)CCC1=O 115794270 OUGQJOKGFAIFAQ-YOLVWIGZSA-N 267.281 2.093 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@H](C(=O)CC#N)[C@H](F)C1 310008283 IXZSKCXKNUIARA-NXEZZACHSA-N 270.304 2.064 30 40 CEEB CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)n1cncn1 12861084 CQOIGJVXFZREOV-GHXNOFRVSA-N 276.727 2.174 30 40 CEEB COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1 4468827 UPZFHUODAYGHDZ-RMKNXTFCSA-N 285.093 2.241 30 40 CEEB in-man Cc1cc([C@@H]2NC(=O)c3ccccc3N2)c(C)n1CC#N 30539191 HIMCLUYHJQZMSA-HNNXBMFYSA-N 280.331 2.483 30 40 CEEB O[C@H](C#CC#C[C@@H](O)c1ccccc1)c1ccccc1 2492677 GQGBKILINAQEQN-QZTJIDSGSA-N 262.308 2.460 30 40 CEEB C[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C 4411160 GRWFFFOEIHGUBG-LGFXLSCOSA-N 280.364 2.157 30 40 CEEB in-vitro C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(N)=S 6483641 ZUHSVOQZBQPJQF-FRKPEAEDSA-N 298.799 2.186 30 40 CEEB C[C@@H]1C(C#N)(C#N)[C@@]2(C#N)C(=N)O[C@@]1(C)O[C@@H]2c1ccco1 102934698 SQKRNLOXJMBZRP-AGNJHWRGSA-N 296.286 2.254 30 40 CEEB CC(C)CCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 2356789 XQAPXKNNJABGDR-UHFFFAOYSA-N 284.363 2.121 30 40 CEEB C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/c1ccccc1 100837497 DSEZKLHVDKKUHB-BFWGRDPESA-N 290.344 2.279 30 40 CEEB C#CCCCOC(=O)c1ccc(OC)c(OC)c1OC 60372836 IZCGLXNOAUTJCG-UHFFFAOYSA-N 278.304 2.283 30 40 CEEB Cn1cc(/C=C2\CCc3cc(O)ccc3C2=O)cn1 60364427 DTFWLTDDNHFONA-WUXMJOGZSA-N 254.289 2.338 30 40 CEEB C=CCN/C(S)=N/N=C/c1ccc(OCC)cc1 6355123 MEQYQXLFIADVQX-XNTDXEJSSA-N 263.366 2.481 30 40 CEEB CC/N=C(/NCC#Cc1ccccc1)NCc1ccccn1 81742250 MAGQZBJKFNNFNB-UHFFFAOYSA-N 292.386 2.188 30 40 CEEB Cc1nc(C)c(C#N)c(SC[C@@H]2CCCN(C)C2)n1 69619715 LZYSKDALYMNMSK-GFCCVEGCSA-N 276.409 2.399 30 40 CEEB CCNc1ccc(C#N)cc1NCc1noc(C)n1 97037491 GGJWYZHRRAIDMN-UHFFFAOYSA-N 257.297 2.294 30 40 CEEB CC(C)(C)OC(=O)NC[C@@H](CC#N)OC(=O)c1ccoc1 89662511 OAILETBWYJPPSQ-LLVKDONJSA-N 294.307 2.243 30 40 CEEB CCOC(=O)CN(C(=O)c1cc(C#N)cs1)C(C)(C)C 193828678 MKCFVCURFBNONM-UHFFFAOYSA-N 294.376 2.424 30 40 CEEB CC(=O)OCC#CCN1CCCC[C@H]1c1cccnc1 49708035 AEKQCPMDROQBJU-INIZCTEOSA-N 272.348 2.175 30 40 CEEB biogenic Cc1noc(-c2cncnc2Nc2ccc(C#N)cc2)n1 253404803 RJYSWLKYKXFVEP-UHFFFAOYSA-N 278.275 2.450 30 40 CEEB O=C1OCc2ccc(-c3ccc(C=Nn4cnnc4)o3)cc21 254824616 HOLNEMZXBPHQQH-UHFFFAOYSA-N 294.270 2.091 30 40 CEEB Cc1nc2ccccc2c(=O)n1/N=C\c1ccc([N+](=O)[O-])o1 13113842 OYSNDVMJHSZSPR-NVNXTCNLSA-N 298.258 2.088 30 40 CEEB CCCCSC(=N)N/N=C/c1cccc(C(=O)O)c1O 3123962 VRXGGHJLTXHVNZ-OVCLIPMQSA-N 295.364 2.482 30 40 CEEB N#CCSCC(=O)N1CCC[C@@H]2CCCC[C@H]21 41774759 JTPGUOTZOQOYPA-NWDGAFQWSA-N 252.383 2.424 30 40 CEEB N#Cc1cccc(NC(=O)NCCNc2ccccn2)c1 43330109 FATYVVGEFGHAIH-UHFFFAOYSA-N 281.319 2.187 30 40 CEEB CCCC/C(=N\NC(N)=S)c1cc(C)ccc1O 55145990 PSYSVYIMXZFRGY-RVDMUPIBSA-N 265.382 2.428 30 40 CEEB COCCC/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459326 FDDFGLLAZPIXII-UHFFFAOYSA-N 293.291 2.037 30 40 CEEB CCSCC/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 48519530 DEDWMAWMORBYRB-UHFFFAOYSA-N 298.389 2.347 30 40 CEEB N#Cc1ncn(Cc2ccccc2C(F)(F)F)n1 14143762 QSLVWAVULBQCGK-UHFFFAOYSA-N 252.199 2.217 30 40 CEEB N#Cc1ccccc1OCC(=O)NCCc1ccc(F)cc1 4846931 ZNLBULKFMMGFGS-UHFFFAOYSA-N 298.317 2.435 30 40 CEEB C[C@@H](C#N)CNC(=O)Nc1ccc(-c2cc[nH]n2)cc1 89901157 XACOQLVRLWJYTL-JTQLQIEISA-N 269.308 2.358 30 40 CEEB C=CCOc1cc(C(=O)NCCOC)cc2occc12 72240242 XVETZCUBLKNXLY-UHFFFAOYSA-N 275.304 2.374 30 40 CEEB C/N=C(/NC)N[C@H](C)c1ccc(OCC2CC2)c(F)c1 95975819 LWVZHHPMAKYJEF-SNVBAGLBSA-N 279.359 2.470 30 40 CEEB C=C(C)CSCCNS(=O)(=O)c1ccccc1 75092346 LAVFPVXOIZKOTM-UHFFFAOYSA-N 271.407 2.274 30 40 CEEB COCCOc1cc(Br)c(C#N)cc1OC 218295338 GHSDJPZKYMKYKU-UHFFFAOYSA-N 286.125 2.355 30 40 CEEB CCCCCCOc1cccc(/C=N\NC(=N)NO)c1 31771776 LTCSNHQTFVORSB-WJDWOHSUSA-N 278.356 2.483 30 40 CEEB COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1C 202223082 JCIFOSNTFDNPIG-UHFFFAOYSA-N 290.168 2.389 30 40 CEEB in-vitro CO[C@@H]1[C@H](O)CC[C@@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 5430804 CEVCTNCUIVEQOY-ZTYXSZCMSA-N 282.380 2.055 30 40 CEEB C#CCn1cc(/C=N/NC(=S)NCC)c2ccccc21 6418240 RKGOSDDYSNQLLU-LICLKQGHSA-N 284.388 2.092 30 40 CEEB C=CCNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 6251064 MOPGKYFRIHIEQV-UHFFFAOYSA-N 261.281 2.085 30 40 CEEB Cc1cnccc1O[C@@H]1CCN(c2ccc(C#N)cn2)C1 1889089310 KKVDYHZGDXUTQJ-CQSZACIVSA-N 280.331 2.314 30 40 CEEB CCOC(=O)/C(=C/c1cn(C)c2ccccc12)[N+](=O)[O-] 2337384 IZODEPSQUDMHCN-JYRVWZFOSA-N 274.276 2.359 30 40 CEEB COC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2 12321267 UTOOPBSGWLEYIR-UHFFFAOYSA-N 298.298 2.254 30 40 CEEB COC(=O)[C@H]1O[C@@H]1c1cc(Br)ccc1OC 1704581 SCVONOFKCNSWGM-ZJUUUORDSA-N 287.109 2.071 30 40 CEEB CCOC(=O)C(=NNc1ccccc1Cl)C(=O)OCC 3083171 QYHQVKFERZNLRC-UHFFFAOYSA-N 298.726 2.234 30 40 CEEB CC[C@@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 95399718 JKYHHORFYPTLKY-QMMMGPOBSA-N 287.241 2.055 30 40 CEEB N#Cc1cccc(NC(=O)CNC(=O)Nc2ccccc2)c1 11775537 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30 40 CEEB CCc1cc[n+](CC(=O)c2ccc(F)cc2)cc1C(=O)O 36381155 OAKBXIWGTYYOAZ-UHFFFAOYSA-O 288.298 2.257 30 40 CEEB CCN(C(C)=O)c1cccc(C(=O)/C=C\N(C)C)c1 44136252 UXWJJVRASIHSQS-KTKRTIGZSA-N 260.337 2.317 30 40 CEEB CCCSc1nc(N)c(C#N)c(C(F)(F)F)n1 225894280 GGHGNGCWOSGQBK-UHFFFAOYSA-N 262.260 2.451 30 40 CEEB CC(C)c1nnc2n1C[C@H](Nc1ncccc1C#N)CC2 95958012 RJNPWJJICUXVHX-GFCCVEGCSA-N 282.351 2.095 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)[C@@H]1C[C@H]1C 48621085 NPBIOVXNSQIQIC-GMSGAONNSA-N 298.320 2.204 30 40 CEEB COC(=O)/N=C(\NC(=O)OC)c1cccc(Cl)c1 5719892 SIKJCZAKOZSDCI-UHFFFAOYSA-N 270.672 2.209 30 40 CEEB N/C(=N\O)c1ccc(Cn2cnc3ccccc32)cc1 19425844 OJFRJQIMOFVKEG-UHFFFAOYSA-N 266.304 2.179 30 40 CEEB Cc1csc(C2=C(N)N(c3ccccc3F)CC2=O)n1 13687023 XHPLLVSSFLLYJV-UHFFFAOYSA-N 289.335 2.307 30 40 CEEB CCOC(=O)CN[C@@H](C#N)c1ccc(Cl)cc1 20174291 MHOWQRMTWXOTQB-NSHDSACASA-N 252.701 2.057 30 40 CEEB CC(C)(C)N/N=C1\CCS(=O)(=O)c2sccc21 1389569 FSOCYGCKLHFTIU-FMIVXFBMSA-N 272.395 2.018 30 40 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2.304 30 40 CEEB O=C(O)COC(F)(F)[C@H](F)OC(F)(F)C(F)(F)F 1565660557 FUEFCCQCGLWBJN-GSVOUGTGSA-N 292.078 2.148 30 40 CEEB CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2/C1=N\O 5633439 VYRMLCIFDGFKEL-MRPLLJTBSA-N 259.261 2.388 30 40 CEEB CN(/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccn1 5423071 NHWTWEYSQOWHTN-XNTDXEJSSA-N 256.265 2.460 30 40 CEEB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 7615801 YNHCEJDLJJUDMF-UHFFFAOYSA-N 295.342 2.284 30 40 CEEB S=C(NCCc1ccccc1)N/N=C/c1cccnc1 6889784 GOUKZMFBHJLYNG-LDADJPATSA-N 284.388 2.122 30 40 CEEB N#Cc1ccc(CN2CCC(C(=O)N3CCCC3)CC2)cc1 53845758 WYSFDJWRUKFMFL-UHFFFAOYSA-N 297.402 2.393 30 40 CEEB CC1(C)C(c2cccs2)=[N+]([O-])[C@]2(CCCCC2=O)N1O 2211005 UUDQSYZUXIZLGU-CQSZACIVSA-N 294.376 2.370 30 40 CEEB N#Cc1cnn2ccn(Cc3ccc(F)c(F)c3)c12 82822077 NFVFRLCSCHBNSN-UHFFFAOYSA-N 258.231 2.334 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc(NC(C)=O)cc1 3195196 XVCCOZHDKTWDDY-UHFFFAOYSA-N 258.321 2.459 30 40 CEEB CCCCN(CCO)C(=O)Nc1cccc(C#N)c1 43330137 OVPMGRHTFCWGEU-UHFFFAOYSA-N 261.325 2.185 30 40 CEEB CCN(C[C@@H]1CCOC1)C(=O)/C=C/c1ccc(C#N)cc1 58171544 DFVUNPYKKFAJOD-WAVCKPEOSA-N 284.359 2.456 30 40 CEEB CCOc1ccc(/C=N/Nc2ncnc3[nH]cnc23)cc1 4106433 FGRHPBXSEOEHCO-FBCYGCLPSA-N 282.307 2.198 30 40 CEEB COCCS[C@@H](C)C(=O)NC1(C#N)CCCCC1 95404320 FAWAWDSIYHSYFD-NSHDSACASA-N 270.398 2.097 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)Cn1ccnc1C(C)C 97053416 SXFQOBQSCWSRTL-LBPRGKRZSA-N 262.357 2.015 30 40 CEEB N#Cc1ccccc1CN1CCN(Cc2ccccn2)CC1 25762695 MJMACVRVZDTSPK-UHFFFAOYSA-N 292.386 2.271 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2)C1=O 409128846 JBNPLXCGXADQDI-NTCAYCPXSA-N 297.358 2.366 30 40 CEEB N#Cc1nc(Cl)c(Br)cc1C(=O)O 225732779 ATGSYOGYMKWXAL-UHFFFAOYSA-N 261.462 2.067 30 40 CEEB C#C[C@@H](C)OC(=O)c1cncc(Br)c1 98015902 ULYYSDQWGXNWCO-SSDOTTSWSA-N 254.083 2.023 30 40 CEEB N#Cc1ncccc1N1CC(N2CCc3sccc3C2)C1 1776001442 SNTKAEOLWXTOAH-UHFFFAOYSA-N 296.399 2.262 30 40 CEEB Nc1ccccc1/C=N\CC/N=C/c1ccccc1N 2527954 ZFIFWHZGMOGXDV-UHWBUFEVSA-N 266.348 2.389 30 40 CEEB N#Cc1c(NC(=O)c2cnccn2)sc2c1CCC2 76583 LCCPWLBWLIWYRP-UHFFFAOYSA-N 270.317 2.151 30 40 CEEB C=CCN[C@H](CC(=O)Nc1ccc2ccccc2c1)C(=O)O 5258914 UYGRYMHGYPGENB-OAHLLOKOSA-N 298.342 2.397 30 40 CEEB CCCC/C(COC)=N/N=C(/CCOC)COC 4995579 MPSCRMQJFKLNGL-DZDAAMPGSA-N 258.362 2.303 30 40 CEEB C=C(C)CNC(=S)N(C)C[C@H]1COc2ccccc2O1 48228784 MOXSCCSPRVVFSA-LBPRGKRZSA-N 292.404 2.209 30 40 CEEB C=C(Cl)CN1CCC[C@H](CNC(=O)C(C)C)C1 69491388 XLRMXHGCNPEOTN-GFCCVEGCSA-N 258.793 2.223 30 40 CEEB C[C@@H](C#N)CNC(=O)c1sccc1Br 71888624 KNPBVOFVIAGHLU-LURJTMIESA-N 273.155 2.400 30 40 CEEB C#CCOc1c(OC)cc(Br)cc1OC 97144636 ITWMUOREHBZLPF-UHFFFAOYSA-N 271.110 2.478 30 40 CEEB CC1CCN(C(=O)COc2ccc(C#N)cc2)CC1 9954535 KRJUFRUUKKASFK-UHFFFAOYSA-N 258.321 2.196 30 40 CEEB CCC[C@H](C#N)NC(=O)CCc1cccc([N+](=O)[O-])c1 89949392 HYJXIQVIGNZGPP-GFCCVEGCSA-N 275.308 2.336 30 40 CEEB C=CCOC1CC2(CCN(C(=O)c3ccnnc3)CC2)C1 96227825 SWHDXRVFLSEUQS-UHFFFAOYSA-N 287.363 2.064 30 40 CEEB N#CCCN1CCN(C(=O)c2ccc(F)cc2Cl)CC1 52110945 IQTCCSICAVUOLA-UHFFFAOYSA-N 295.745 2.151 30 40 CEEB N#Cc1ccc(OCCOC[C@@H]2CCCO2)cc1F 78973959 OUAMZYGKXYENMG-ZDUSSCGKSA-N 265.284 2.272 30 40 CEEB O=C(Nc1ccc2c(c1)OCO2)O/N=C\c1cccnc1 5022029 VPLWBKIWYWSHPA-PXNMLYILSA-N 285.259 2.393 30 40 CEEB C[C@](O)(C#CCN1CCCCC1)[C@H]1C[C@@H]2C=C[C@@H]1C2 169678580 YBFNITOTPFSZHY-NCOADZHNSA-N 259.393 2.439 30 40 CEEB CCOC(=O)c1sc(NC(=O)CC)c(C#N)c1C 483782 NJOAKUSLSNLTOL-UHFFFAOYSA-N 266.322 2.453 30 40 CEEB N#Cc1ccc(N2CCOCC2)cc1C(F)(F)F 3173 KHFKXZBYCWGOMP-UHFFFAOYSA-N 256.227 2.414 30 40 CEEB N#Cc1cccc(NC(=O)c2cnn(-c3cccnc3)c2)c1 79104455 UXQMBOFLRITULJ-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB C(=N/Nc1ccc(-n2ccnc2)nn1)\c1ccccc1 3893563 HHPYZGCOAAJZTN-MHWRWJLKSA-N 264.292 2.108 30 40 CEEB C[C@@H](NCCOc1ccccc1C#N)[C@@H]1CCCO1 97111625 NHQGYCIDZHXOMN-OCCSQVGLSA-N 260.337 2.094 30 40 CEEB Cc1c(C#N)c(N)n(Cc2ccc(-n3cccn3)nc2)c1C 48252217 MJOXPRINPLPJCB-UHFFFAOYSA-N 292.346 2.188 30 40 CEEB N#Cc1ccc(NCCc2ccc3c(c2)OCCO3)nc1 12760270 RHBZZFLJZITGOD-UHFFFAOYSA-N 281.315 2.379 30 40 CEEB N#CCC[C@H](C#N)Cn1cnc2cc(Cl)ccc2c1=O 10278272 OYAWNQCDCUVUBF-SNVBAGLBSA-N 286.722 2.493 30 40 CEEB COC(=O)C[C@H]1CCCN1Cc1cc(F)ccc1C#N 179122351 IWAUBSNINGBLJE-CQSZACIVSA-N 276.311 2.225 30 40 CEEB C[C@H]1CCCCN1C(=O)[C@@H](C)Nc1ncccc1C#N 69489933 IZMNODHMEKRAIY-NWDGAFQWSA-N 272.352 2.155 30 40 CEEB COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1OC 17137633 MGVCGSWFYVHWQQ-UHFFFAOYSA-N 270.288 2.239 30 40 CEEB C#CC[C@@H](OC(=O)c1cccn1C)c1ccccn1 71905048 BCDANWNHEUIKQB-CQSZACIVSA-N 254.289 2.342 30 40 CEEB CN(CC(F)(F)F)C(=O)COc1cccc(F)c1C#N 95974600 MYOLHDXSQBQZAK-UHFFFAOYSA-N 290.216 2.097 30 40 CEEB CCOCCn1c(C#N)cc(N)c1OC(C)(C)C 225875671 IXQYUFZJDLYDHH-UHFFFAOYSA-N 251.330 2.156 30 40 CEEB C=CCNC(=O)[C@H](C)Oc1nn(-c2ccccc2)cc1C 226851548 WINFIPMWIYWHPN-ZDUSSCGKSA-N 285.347 2.250 30 40 CEEB Cc1c(C(=O)/C=C/N(C)C)cnn1-c1ccccc1 40164028 BAVDVQLUYCBJCE-MDZDMXLPSA-N 255.321 2.439 30 40 CEEB CC(C)(C)c1ncc(/N=C(\O)c2cccc[n+]2[O-])cn1 49123051 ITLRKYKPUZJZNR-UHFFFAOYSA-N 272.308 2.044 30 40 CEEB C=CCNC(=O)Cn1c([C@H]2CCCO2)cc2cccnc21 19016057 OEQLGADUZZEVGO-CQSZACIVSA-N 285.347 2.190 30 40 CEEB N#Cc1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1 20293721 FUZMQQNHFODPCQ-UHFFFAOYSA-N 277.283 2.157 30 40 CEEB C#CCOc1cc(Br)c(CNC)cc1OC 4670864 NLLIFSNXIKMWBL-UHFFFAOYSA-N 284.153 2.189 30 40 CEEB COc1ccccc1C[C@@H]1/C(=N/O)C2CCN1CC2 13154389 ZJKDSJQSAHGPTC-UWZWCOGJSA-N 260.337 2.162 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccccn1 102986705 RWNVVRJPHLDQFC-PKNBQFBNSA-N 266.256 2.179 30 40 CEEB Cc1cc(C)c(C#N)c(SC[C@H]2CCCS2(=O)=O)n1 78546927 FVSFALMFTTVLQR-LLVKDONJSA-N 296.417 2.239 30 40 CEEB Cc1cccc2cc(C#N)c(N3CCC(O)CC3)nc12 1360173 FCXBCGRSNANRRG-UHFFFAOYSA-N 267.332 2.376 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)C)C2 1786191 VYQNSMBYUGCTBM-YWPYICTPSA-N 254.394 2.451 30 40 CEEB CC(C)N(C(=O)C[n+]1ccccc1)c1ccccc1 4070896 VAEVHMSMXMVLJF-UHFFFAOYSA-N 255.341 2.416 30 40 CEEB C=CCn1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1=O 1397107 FMZDDOAITLVADB-UHFFFAOYSA-N 298.298 2.015 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ncccn1 8197786 NMZBMANWIGSHLQ-UHFFFAOYSA-N 258.262 2.408 30 40 CEEB C[C@H](C#N)CN(C)C(=O)[C@H]1Cc2cc(Cl)ccc2O1 57309169 BWVPJMUKXYHZIV-NOZJJQNGSA-N 278.739 2.262 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)C3CC=CC3)C2)cc1 97141952 YYASCNKFVRAAGZ-UHFFFAOYSA-N 268.316 2.114 30 40 CEEB COc1ncccc1NC(=O)[C@@H](C)Oc1ccccc1C#N 44968783 XBBJNRFTLAPFOJ-LLVKDONJSA-N 297.314 2.368 30 40 CEEB C=CCn1c(CCNC(=O)c2cccs2)n[nH]c1=S 6492924 PLWDEYCVQFVEPX-UHFFFAOYSA-N 294.405 2.161 30 40 CEEB C[C@@H]1CCCN(C(=O)c2ccc(NC(=O)CC#N)cc2)C1 14242245 KNGZAZHALSVDIS-GFCCVEGCSA-N 285.347 2.411 30 40 CEEB N#Cc1ccccc1CN1CCC[C@H]1Cn1cccn1 71875435 ZWRDRZKBFNLGDV-INIZCTEOSA-N 266.348 2.419 30 40 CEEB N#Cc1ccc(NC(=O)N[C@@H]2CCN3CCC[C@@H]3C2)cc1 95949455 YIRHHZSJHNXRFU-HUUCEWRRSA-N 284.363 2.307 30 40 CEEB C#CCN1CCC(C(=O)N(CCC#N)CC(C)(C)C)CC1 69841353 QLAOJBNKQLAVMP-UHFFFAOYSA-N 289.423 2.120 30 40 CEEB CCCCN/C(=N/C1CC1)NCCc1nccn1C(F)F 72271927 KMFKRDDFHCMSJF-UHFFFAOYSA-N 299.369 2.318 30 40 CEEB N#CCc1ccc(NC(=S)NCCCn2ccnc2)cc1 225520617 BPUDMKOTSSSAHX-UHFFFAOYSA-N 299.403 2.326 30 40 CEEB CN(Cc1ccc2c(c1)OCCO2)c1cccnc1C#N 584205104 SIMHELLHWRENAT-UHFFFAOYSA-N 281.315 2.361 30 40 CEEB COC(=O)CSc1ncc2c(c1C#N)CCCC2 5393815 SFQLUNRADRHYII-UHFFFAOYSA-N 262.334 2.097 30 40 CEEB C=CC[N+]1(CN2C(=O)c3ccccc3C2=O)CCCCC1 355128 IUFZNDMBYJEGIH-UHFFFAOYSA-N 285.367 2.427 30 40 CEEB C=CCn1c(S[C@@H](C)C(N)=O)nnc1C1CCCCC1 2640526 XHWFILNYONQERC-JTQLQIEISA-N 294.424 2.478 30 40 CEEB O=[S@]1OC[C@H](COc2cccc3ccccc23)O1 6660178 HSQKZKRBNJUMTE-BBATYDOGSA-N 264.302 2.213 30 40 CEEB CN(C(=O)CO/N=C(/N)c1cccs1)c1ccccc1 48376148 FELUOPWPQFRDRY-UHFFFAOYSA-N 289.360 2.048 30 40 CEEB N#Cc1ccc(CNc2ccc(F)c(C(N)=O)c2)cc1 37021317 RDPAKPGIZSAFTO-UHFFFAOYSA-N 269.279 2.408 30 40 CEEB Cc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)s1 409405979 JCRRFHGEXFJOSH-XRRVDJEJSA-N 286.356 2.198 30 40 CEEB N#CCCN(Cc1ccccn1)Cn1cc(Cl)cn1 71800024 HKSVEQUHELKJBF-UHFFFAOYSA-N 275.743 2.305 30 40 CEEB CC/N=C(/NCCC1=CCOCC1)N[C@H]1CCCSC1 95974273 OIFNBCUYZVNRAE-AWEZNQCLSA-N 297.468 2.174 30 40 CEEB Cc1cc(Oc2cccc(C#N)c2)n2ncnc2n1 48250392 HVVJTSUPFXJHQP-UHFFFAOYSA-N 251.249 2.097 30 40 CEEB C=CCO[C@@H]1C[C@@H]2CN(Cc3cccs3)CCN2C1 96054960 AXYZGCIXDFWSOS-ZIAGYGMSSA-N 278.421 2.209 30 40 CEEB N#CCC1(CN2C(=O)CCc3cc(N)ccc32)CC1 88255451 PPCNEOXSAINMLL-UHFFFAOYSA-N 255.321 2.242 30 40 CEEB in-vitro CN(/N=C\c1ccccc1)c1nnnn1-c1ccccc1 5707181 CYOYUFJLYRRYKW-VBKFSLOCSA-N 278.319 2.133 30 40 CEEB CCC[C@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1C 97967 UKLAQRSOXHJETG-GHMZBOCLSA-N 254.293 2.079 30 40 CEEB N#Cc1cccc(CN2CCN(Cc3ccccn3)CC2)c1 22134200 DLKQSWCZZKTQBX-UHFFFAOYSA-N 292.386 2.271 30 40 CEEB C[C@H](CC#N)N1CCN(c2ccccc2[N+](=O)[O-])CC1 47265329 XYCQAUUEFCKDFZ-GFCCVEGCSA-N 274.324 2.019 30 40 CEEB N#Cc1cnn(C(=O)CCc2cccc(Cl)c2)c1N 57556241 VUXHISZVCHHSGM-UHFFFAOYSA-N 274.711 2.263 30 40 CEEB CCOC(=O)/C(C#N)=N/Nc1ccccc1Br 103546883 CXFCZOHIEXNOCL-XNTDXEJSSA-N 296.124 2.304 30 40 CEEB O=c1[nH]c2ccccc2nc1N/N=C/c1ccccc1O 4023622 ZPFQCOGKIUKNKJ-CXUHLZMHSA-N 280.287 2.075 30 40 CEEB COc1ccccc1C(=O)Nc1onc(C)c1C#N 5724397 KOWMKJWIYGWDOM-UHFFFAOYSA-N 257.249 2.116 30 40 CEEB C#CCN(CC(F)(F)F)C(=O)c1ccc(F)c(OC)c1 95966881 XUHQMSKYHYLCDN-UHFFFAOYSA-N 289.228 2.472 30 40 CEEB C=CCn1nc(Cc2ccccc2F)c(C#N)c1N 225837031 HTHAFMBQPAEGJE-UHFFFAOYSA-N 256.284 2.253 30 40 CEEB C[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C(=O)NO 226289742 XILCXFVXQNRZQC-SECBINFHSA-N 279.296 2.093 30 40 CEEB C=CCNC(=O)COc1cccc(C(F)(F)F)c1 41103623 XFKDTOXEHUFTEX-UHFFFAOYSA-N 259.227 2.386 30 40 CEEB CCCn1nc(OCc2ccc(OC)cc2)c(C#N)c1N 225831018 IVUWNMHNCGFZRL-UHFFFAOYSA-N 286.335 2.335 30 40 CEEB COc1c(C)cc(I)cc1C#N 225287141 QTFZJKVFALUIJW-UHFFFAOYSA-N 273.073 2.480 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)C[C@@H](C)C1CCCCC1 71892413 SVFXJFQDUNNIEP-PWSUYJOCSA-N 250.342 2.048 30 40 CEEB C=CCOC(=O)CCC(C#N)(C#N)CCC(=O)OCC=C 1600161 GNIQOVYCZKBHMI-UHFFFAOYSA-N 290.319 2.039 30 40 CEEB CN(C)OC(=O)c1cccc2n1cc(-c1ccccc1)[n+]2C 387447 XEBRBNOJXVLSKM-UHFFFAOYSA-N 296.350 2.064 30 40 CEEB C=C(C)C(=O)N1C[C@H]2CCN(Cc3cccnc3)CC[C@H]2C1 2056224630 MTGBRRNGVPIWFC-CALCHBBNSA-N 299.418 2.328 30 40 CEEB C=CCn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3 148731 YKYAWNUGWOLSGV-MRVPVSSYSA-N 261.350 2.164 30 40 CEEB O/N=C1\C[C@@H]2[C@H]3C4C5[C@H](C=C[C@@H]5[C@@H]5/C(=N/O)C[C@@H]2[C@H]45)[C@H]13 104291364 OVLMSHCCXMWFEX-VRLDGYSYSA-N 270.332 2.227 30 40 CEEB COc1ccccc1N/N=C/c1c(CO)cnc(C)c1O 4365187 HJWVAZPGRSCCPK-CAOOACKPSA-N 287.319 2.043 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C=O)c1F 306562138 NVKQZYPYVOGPML-UHFFFAOYSA-N 264.105 2.246 30 40 CEEB CC(C)(C)c1csc([C@H]2CN(CC#N)CCO2)n1 65487622 JRKCZBOMEMVWSI-SNVBAGLBSA-N 265.382 2.337 30 40 CEEB N#CCCN(Cc1ccccn1)Cc1nnc(C2CC2)o1 81159739 CTBBIQVNGKXLAE-UHFFFAOYSA-N 283.335 2.258 30 40 CEEB Cc1ccn(Cc2ccc([N+](=O)[O-])cc2F)c(=O)c1C#N 97114923 QGMNZEOCCNOJOQ-UHFFFAOYSA-N 287.250 2.124 30 40 CEEB C[C@@H]1CCCCN1C(=O)CN(CC#N)Cc1ccccc1 70038507 SNGGPFMKKCJASM-OAHLLOKOSA-N 285.391 2.413 30 40 CEEB CC(C)OC(=O)c1ccc(Cn2cnc(C#N)c2C#N)cc1 97146163 IFLBUHHLGOZEDL-UHFFFAOYSA-N 294.314 2.240 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1ccccc1[N+](=O)[O-] 8383125 XYTJWRVHURKZAD-UKTHLTGXSA-N 271.660 2.122 30 40 CEEB C=C(Cl)CN(C)C[C@H](O)COCc1ccccc1 71909525 XHSPNQUVZRRCFT-AWEZNQCLSA-N 269.772 2.248 30 40 CEEB COC(=O)CCN(Cc1ccc(C#N)cc1F)C(C)C 71904921 QWUVGVRDMXVBGZ-UHFFFAOYSA-N 278.327 2.471 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)c(F)c1 409213846 UBMDLZXUJLDOMH-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB C=CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(F)cc1F 69738821 JIRXPRSWAWBRCD-VHSXEESVSA-N 268.307 2.306 30 40 CEEB N#Cc1cccnc1NCCNc1ccccc1[N+](=O)[O-] 18060487 VLJMMEAFYBHPJF-UHFFFAOYSA-N 283.291 2.385 30 40 CEEB CC1=CC(=O)/C(=C\Nc2ccc(Cl)cn2)C(=O)O1 102493826 ZPLONIBJEJTRLB-RMKNXTFCSA-N 264.668 2.061 30 40 CEEB C=C(Cl)Cn1nc(-c2ccc(F)cc2)oc1=O 32829863 YIAXMZRUOUQEBF-UHFFFAOYSA-N 254.648 2.395 30 40 CEEB CCOCCCC(=O)Nc1ccc(F)c(C#N)c1 78479003 RTGCFEJAMSHIKM-UHFFFAOYSA-N 250.273 2.453 30 40 CEEB NC(=S)N/N=C\c1ccc(OCc2ccccc2)cc1 20282692 XVIITPGJQGFFIP-YVLHZVERSA-N 285.372 2.433 30 40 CEEB N#CCC[C@@H](C#N)Cn1nc(-c2ccc(F)cc2)ccc1=O 58282005 IWHHKIHFEMDKLD-LBPRGKRZSA-N 296.305 2.493 30 40 CEEB N#Cc1ccccc1OCC(=O)Nc1nccs1 3310768 MLCVVTSJPLZUEH-UHFFFAOYSA-N 259.290 2.032 30 40 CEEB C=CCCO[C@H](C)C(=O)NCc1cn2c(C)cccc2n1 68569301 UZNZAKLPMYYOHW-CYBMUJFWSA-N 287.363 2.240 30 40 CEEB C=CCNC(=O)N(CC)[C@@H]1CCN(c2ccccc2)C1=O 72314324 AWDAHECALIJAAN-CQSZACIVSA-N 287.363 2.009 30 40 CEEB COc1nc(C#N)c(Br)cc1Br 71256513 AYVOVZNXKJFPNG-UHFFFAOYSA-N 291.930 2.487 30 40 CEEB C=CCN1CC[C@H]2O[C@H](C(=O)N3CCC(C)CC3)CC[C@H]21 96100057 RXNLOXQKMNDUSH-OAGGEKHMSA-N 292.423 2.053 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccncc1 253373551 JHNXZCQSVLGQLW-BBWFWOEESA-N 288.391 2.264 30 40 CEEB CC[C@H](C(=O)NCC#CCN1CCCC1)c1ccccc1 75164632 ZTRJJPZXWICWIX-KRWDZBQOSA-N 284.403 2.396 30 40 CEEB C#C[C@H](C)OC(=O)C1=Cc2cc(OC)ccc2OC1 88815655 HLKVNVSALFHYES-JTQLQIEISA-N 258.273 2.036 30 40 CEEB CC(C)[C@H]1S/C(=N/N=C/c2cccs2)NC1=O 6358646 AVXNVTYQYJEVLE-TZZQWBKVSA-N 267.379 2.326 30 40 CEEB COC(=O)c1nn(-c2ccc(Cl)cc2)cc1C#N 386424 BIGUEDUZMXMWOW-UHFFFAOYSA-N 261.668 2.184 30 40 CEEB Cc1nc2c(C#N)cnn2c2c1CCN2Cc1ccco1 1396339 DSZZQPWNHZCRJD-UHFFFAOYSA-N 279.303 2.065 30 40 CEEB Cc1nn(Cc2ncc(C(C)(C)C)o2)c(=O)c(C#N)c1C 58131205 PZZUFXKNODNGEQ-UHFFFAOYSA-N 286.335 2.066 30 40 CEEB C=CCNC(=O)CSc1ccc(OC)c(OC)c1 20047721 FOMLMLAWDVVZHS-UHFFFAOYSA-N 267.350 2.098 30 40 CEEB C=CCNC(=O)NC(=O)CN(CC)c1cc(C)cc(C)c1 48356100 IUZJRWLOXINIJL-UHFFFAOYSA-N 289.379 2.142 30 40 CEEB Cc1ccc(C)c(N/N=C2\C(=O)NN=C2C(F)(F)F)c1 100355508 QVHDWBWPNOLEPV-UHFFFAOYSA-N 284.241 2.119 30 40 CEEB CC(=O)c1c(C)[nH]c(C(=O)N(C)C2(C#N)CCC2)c1C 49314212 DNZUXAPVHXSYIG-UHFFFAOYSA-N 273.336 2.352 30 40 CEEB C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccco1 7703652 DLPDDCQIDYTDSX-SNVBAGLBSA-N 276.317 2.191 30 40 CEEB Cc1ccc(C)c(NC(=O)Cn2ccc(C)c(C#N)c2=O)c1 97114949 RPJZXPOYJWKAOS-UHFFFAOYSA-N 295.342 2.284 30 40 CEEB N#Cc1nn(-c2cc(F)cc(F)c2)nc1N1CCCCC1 33436131 TWBFTAVPYADKQF-UHFFFAOYSA-N 289.289 2.407 30 40 CEEB C#CCSc1nc(N)c2c(C)c(C(=O)O)sc2n1 36644094 RPYLNWZKYAXQTL-UHFFFAOYSA-N 279.346 2.005 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)[C@@H]2C[C@@H]2C)s1 83150991 YRGZADSNYRWAHS-YLWLKBPMSA-N 274.367 2.061 30 40 CEEB N#Cc1cc(F)c(N2CCC[C@@H]2C(=O)NC2CC2)c(F)c1 134898057 WTMGQAFHJHSDFN-CYBMUJFWSA-N 291.301 2.084 30 40 CEEB C#CCNC(=O)[C@@H]1C[C@H]1c1cccc(Br)c1 89261767 OWCBRUPCYHTNER-NWDGAFQWSA-N 278.149 2.302 30 40 CEEB C[C@H](CC#N)N(C)C(=O)Nc1cnn(-c2ccccn2)c1 97227525 XWRSLDRSCPHHJY-LLVKDONJSA-N 284.323 2.033 30 40 CEEB CC(C)(C#N)NC(=O)c1ccc(OC(F)F)cc1 40221141 OFBQQTSWRQMUQW-UHFFFAOYSA-N 254.236 2.320 30 40 CEEB Brc1ccc(/C=N/N2CCOCC2)s1 16430750 NQCFXULDYGYYDI-YRNVUSSQSA-N 275.171 2.177 30 40 CEEB CSc1nc(B2OC(C)(C)C(C)(C)O2)cs1 203612692 KCOIAKTUJYYLMS-UHFFFAOYSA-N 257.189 2.164 30 40 CEEB CCNC(=NCc1nccc2ccccc12)NCC 225529065 WYAYCDTVANXJJA-UHFFFAOYSA-N 256.353 2.310 30 40 CEEB C#CCn1/c(=N/C(=O)C2CC2)sc2ccccc21 100875191 RVWBBCRMRMKHRA-PFONDFGASA-N 256.330 2.173 30 40 CEEB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1CCC#N 100134643 MVYXEQKQIVIVML-UHFFFAOYSA-N 267.292 2.219 30 40 CEEB CN(C)Cc1c(O)ccc2c1O/C(=C\c1cccnc1)C2=O 20503977 DECYVBURGGVMJN-NVNXTCNLSA-N 296.326 2.465 30 40 CEEB N#Cc1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1 1391073 PEUUPNQRVOUMLP-UHFFFAOYSA-N 299.765 2.328 30 40 CEEB C#CCSc1nnc2c3ccccc3n(C)c2n1 2362984 GPJGNGIFYGJNAR-UHFFFAOYSA-N 254.318 2.242 30 40 CEEB N#C[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccn1 20638053 AZBAJSKQQKKUGX-QMTHXVAHSA-N 289.298 2.113 30 40 CEEB C=CCN(CCO)c1cc(C)c(Br)cn1 97022101 RLJHLFMHUYGKFJ-UHFFFAOYSA-N 271.158 2.137 30 40 CEEB O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N=C/c1ccccc1 15133340 IKUGYVJTVAIZMU-SXGWCWSVSA-N 294.270 2.370 30 40 CEEB C[C@](CO)(NC(=O)c1ccc(C#N)cn1)C1CCCCC1 97141325 WQNBPDIBYZVSLY-MRXNPFEDSA-N 287.363 2.014 30 40 CEEB C#CCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1 216810088 REQXAVKKWWWZNL-UHFFFAOYSA-N 270.244 2.176 30 40 CEEB CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)C2(C#N)C#N)cc1 218344293 TTWLAMCXDAYKJO-KGLIPLIRSA-N 288.372 2.183 30 40 CEEB C[C@@H](Cn1cccn1)OC(=O)c1cccc(C#N)c1 83796464 GHPTWEUZQNORMQ-NSHDSACASA-N 255.277 2.000 30 40 CEEB N#Cc1cc2c(cc1C#N)C(=O)c1ccccc1C2=O 87492652 UGOABQVUDBNSOX-UHFFFAOYSA-N 258.236 2.205 30 40 CEEB N/C(=N/Cc1nccn1CCCc1ccccc1)NC1CC1 97013080 VIZYLOIFIQANSX-UHFFFAOYSA-N 297.406 2.083 30 40 CEEB CN(C)/C=N/c1c(C#N)c(CC#N)nn1-c1ccccc1 1669323 DPYQUWGGLAXABI-WOJGMQOQSA-N 278.319 2.031 30 40 CEEB CCCOc1cccc(/C=N/Nc2cc[nH]c(=O)n2)c1 1801383 GWFOUZBOKAHVLI-MHWRWJLKSA-N 272.308 2.005 30 40 CEEB Cc1nccn1CC1CN(c2ncc(C#N)cc2Cl)C1 1889084177 UDPPIOPPLTWHPK-UHFFFAOYSA-N 287.754 2.248 30 40 CEEB N#Cc1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccnc1 44921813 RLDWOJCPFALABI-OAHLLOKOSA-N 291.314 2.172 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(C#N)cc2)cc1 59228 ZTDFKIIUJWWLAW-GZTJUZNOSA-N 299.355 2.179 30 40 CEEB C[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)C[C@@H](C)O1 40526285 ADPPJPHITVUCKA-GHMZBOCLSA-N 259.309 2.199 30 40 CEEB O=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1O 204590 CMQQFBSFQVDHII-CYBMUJFWSA-N 266.256 2.191 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)N[C@H]1C[C@H]1C 78441177 DOELFYMQGBRKQU-RISCZKNCSA-N 260.312 2.379 30 40 CEEB N#Cc1ccc(NC(=O)COc2ccc3c(c2)OCO3)cc1 6128807 WUXQYUHMPITVHV-UHFFFAOYSA-N 296.282 2.304 30 40 CEEB C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)Cc1ccco1 44867552 DUKDLVHXNGXKQT-ZDUSSCGKSA-N 289.379 2.443 30 40 CEEB Cc1noc(C)c1CC(=O)NCc1cccc(C#N)c1 45214572 INNSROCKVHELNZ-UHFFFAOYSA-N 269.304 2.022 30 40 CEEB Cc1cc(C)c(C#N)c(SCC(=O)N2CCCC2)n1 12966033 XCLNBVMTTFNGJH-UHFFFAOYSA-N 275.377 2.285 30 40 CEEB C=CCNC(=O)c1ccc(NCc2ccncc2)nc1 96676757 XVRVGIFVWNPYSM-UHFFFAOYSA-N 268.320 2.005 30 40 CEEB C[C@@H]1CCC[C@@H](C)N1C1=NC(=O)[C@H](C#N)C2(CCCC2)N1 37100541 BTARFYRKQWUTDE-UPJWGTAASA-N 288.395 2.188 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nncs1 7194889 XYXKRFDAEJRWTG-LDYMZIIASA-N 284.410 2.073 30 40 CEEB C=CCN1CCC(c2cc(O)n3nc(C)cc3n2)CC1 257270583 MUVFIZXAHVKTCI-UHFFFAOYSA-N 272.352 2.109 30 40 CEEB CC[C@@H](C)NC(=O)CCNCC(C)(C)CCC#N 71921705 IVIJGZWMUSJYHC-GFCCVEGCSA-N 253.390 2.211 30 40 CEEB C#CCOC(=O)c1c(C)nn(-c2ccccc2)c1C 42362707 UTLIZTSCFKQQQT-UHFFFAOYSA-N 254.289 2.279 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S 3030867 NIQJEFTVCRLEPH-XFFZJAGNSA-N 293.369 2.485 30 40 CEEB Cc1cc(CCCNC(=O)c2cccc(C#N)c2)on1 244909790 AVQAZFQAYBFPOW-UHFFFAOYSA-N 269.304 2.217 30 40 CEEB N#CC1(NC(=O)c2ccc3c(c2)OCO3)CCCCC1 40215345 FGPVSNOAPHJVGX-UHFFFAOYSA-N 272.304 2.372 30 40 CEEB CCOc1ccc2cc(C#N)c(SCC(N)=O)nc2c1 417087 PMYORAIBBCKMDO-UHFFFAOYSA-N 287.344 2.083 30 40 CEEB COc1ccc(/C=C\C(=O)CCC(=O)O)cc1OC 4896741 LWVLDMUWGLSASG-HYXAFXHYSA-N 264.277 2.151 30 40 CEEB Cc1cc(C)n(C[C@H](C)CNC(=O)c2cccc(C#N)c2)n1 48325940 HNCYHTOJGQSSTJ-GFCCVEGCSA-N 296.374 2.438 30 40 CEEB CC(C)c1nc2c(n1C)CCN(c1ccc(C#N)cn1)C2 69512918 BNWLNJPBNPSQPI-UHFFFAOYSA-N 281.363 2.373 30 40 CEEB C/C(=N\Nc1oc(C)nc1C#N)c1scnc1C 84065551 PWHDQLXNHRNSAW-VIZOYTHASA-N 261.310 2.456 30 40 CEEB CC1(C)CCCC[C@H]1NCC(=O)N[C@](C)(C#N)C1CC1 97099847 IGKZGQPBRXEFPR-CZUORRHYSA-N 277.412 2.353 30 40 CEEB C=CCNC(=O)[C@@H](C)Sc1ccc(OC)cc1 30757417 HETFCQLXFQTNKP-SNVBAGLBSA-N 251.351 2.478 30 40 CEEB CC(C)(C)OC[C@@H](O)CN1CCCC(C)(C)[C@@H]1C#N 390835383 MDNWYMUNFHENHW-STQMWFEESA-N 268.401 2.177 30 40 CEEB O=C(/N=C1\SCCN1C(=O)c1ccco1)c1ccco1 556082 UHGVVDJJIBKGSB-YPKPFQOOSA-N 290.300 2.258 30 40 CEEB Cc1ccc2c(c1)/C(=N\O)C[C@@](O)(C(F)(F)F)O2 100676112 UUTPWWFKHYOFRA-SOOGHKCXSA-N 261.199 2.207 30 40 CEEB C[C@H]1c2cccn2CCN1C(=O)COc1ccccc1C#N 30797290 RZUAZWVQYNBMDO-ZDUSSCGKSA-N 295.342 2.342 30 40 CEEB Cc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCC2)s1 103502542 WWCORGPFXKKRNG-JTQLQIEISA-N 262.334 2.001 30 40 CEEB CC(C)COC[C@H]1C[C@@]2(C[C@@H](C)C(=O)C=C2O)C(=O)O1 526167 UAMDZKRTLUMYQV-UEKVPHQBSA-N 282.336 2.012 30 40 CEEB C/N=C(/N)NCc1ccccc1CN1CCCC[C@@H]1C 58304795 ZRYGWYACSNDWOJ-ZDUSSCGKSA-N 274.412 2.095 30 40 CEEB C[C@](C#N)(NC(=O)CNc1ccc(F)c(F)c1F)C1CC1 36653079 BEJUUGIMSINLSP-CQSZACIVSA-N 297.280 2.324 30 40 CEEB C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/c1ccccc1 100837496 DSEZKLHVDKKUHB-AKCBPTIMSA-N 290.344 2.279 30 40 CEEB COc1ccc2c(c1)c1c(C#N)c(C#N)c(N)nc1n2C 32270299 OSJSGINOKBGCHH-UHFFFAOYSA-N 277.287 2.061 30 40 CEEB N#Cc1cccc(C(=O)Nc2ccc(C(N)=S)cc2)c1 32933231 SUMVJENNBZFYKL-UHFFFAOYSA-N 281.340 2.445 30 40 CEEB COc1ccc(NC(=O)C2(OC)CCCC2)c(C#N)c1 225804303 HPGYOVGMPJNKCR-UHFFFAOYSA-N 274.320 2.465 30 40 CEEB CN(C)c1ccc(C(=O)NCC#Cc2ccccn2)c(F)c1 95450242 DFXDFFYQWLNVLW-UHFFFAOYSA-N 297.333 2.068 30 40 CEEB Cc1noc(C)c1C/C(O)=N/c1nc(C(C)C)n[nH]1 95480634 LVJFSGKSMQGBMV-UHFFFAOYSA-N 263.301 2.364 30 40 CEEB CCN(CC)C(=O)[C@H]1CCCN1C(=O)c1ccc(C#N)cc1 67619822 HEBYAKRKZGJBCE-OAHLLOKOSA-N 299.374 2.031 30 40 CEEB O=C(C[n+]1ccccc1)[C@@H]1CCc2ccccc2C1 5734389 FABJJFAIQVTUSS-MRXNPFEDSA-N 252.337 2.348 30 40 CEEB CC1(C)OB(c2ccnc(OC3CCC3)c2)OC1(C)C 169968968 KYVALDGJBBJJQT-UHFFFAOYSA-N 275.157 2.312 30 40 CEEB C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)C[C@@H]1c1ccccc1 36556720 QWNMDOMUHSIIFH-UKPHBRMFSA-N 288.343 2.230 30 40 CEEB CO/N=C(/CN1CCOCC1)c1ccc(Cl)cc1 20386062 YJWVSACFOQYMMH-SQFISAMPSA-N 268.744 2.023 30 40 CEEB C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)CCC2 9936454 FSKYMGGXJMPYSB-UHFFFAOYSA-N 297.362 2.396 30 40 CEEB COc1ccc(CNC(=O)COc2ccc(C#N)cc2)cc1 3222023 UQMXFWVLPBAUEO-UHFFFAOYSA-N 296.326 2.262 30 40 CEEB CCN(CC#N)C(=O)c1nc(Cl)ccc1Cl 58140508 UTRXZDVSYBWUEV-UHFFFAOYSA-N 258.108 2.374 30 40 CEEB N#CC1(NC(=O)c2cccc(Cl)c2)CCOCC1 71597400 ACZNNQRPGYZBAR-UHFFFAOYSA-N 264.712 2.143 30 40 CEEB N#Cc1cccc(NCC(=O)NCc2ccc(F)cc2)c1 15123954 GXHRTKHBNOAQQL-UHFFFAOYSA-N 283.306 2.426 30 40 CEEB C=CCN/C(S)=N/N=C(\C)c1ccc(OC)cc1 8692000 BBNMGAAYWJNSLK-XNTDXEJSSA-N 263.366 2.481 30 40 CEEB Cc1nc(CNc2ncnc3c2cnn3CCC#N)cs1 97200140 MRYGKGGMIMDUKE-UHFFFAOYSA-N 299.363 2.117 30 40 CEEB CCOC(C)(C)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225815801 SHQZXTKQTQHCNB-UHFFFAOYSA-N 290.319 2.237 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccoc1C 96184334 PGJYOZWKWZPQMK-UONOGXRCSA-N 260.337 2.063 30 40 CEEB C=CCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21 14815155 NHKAXACQMXSUOA-UHFFFAOYSA-N 292.338 2.457 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccs1 169332550 OECXUCUSQUVKMW-GOMVWYIRSA-N 298.367 2.135 30 40 CEEB C#CCOC[C@@H]1CCCN(C(=O)/C=C/c2ccco2)C1 49031611 GSEGKYAQBLVVEN-HSBSLETESA-N 273.332 2.181 30 40 CEEB CC(C)[C@@]1(C)NC(=O)N(Cc2ccc(F)cc2C#N)C1=O 103136029 CXYZUZFORIXAFO-OAHLLOKOSA-N 289.310 2.164 30 40 CEEB C#Cc1cccc(NC(=O)Cn2nnc3ccccc32)c1 32894980 JSMOTFXLUGXVSL-UHFFFAOYSA-N 276.299 2.051 30 40 CEEB C=CCNC(=S)Nc1cc(N2CCCC2=O)ccc1F 54976139 ZWAHRNUGNYOMMX-UHFFFAOYSA-N 293.367 2.425 30 40 CEEB Cc1cccc(NC(=O)[C@@H](C#N)C(=O)c2ncoc2C)c1 105756962 RMJLYCHAUOUDML-LBPRGKRZSA-N 283.287 2.253 30 40 CEEB NC(N)=Nc1nc(-c2cccc(Br)c2)cs1 35958691 UJHZINYIHDOQQH-UHFFFAOYSA-N 297.181 2.478 30 40 CEEB in-vitro CC(C)N1CC[C@H](CNC(=O)/C=C/c2ccc(C#N)cc2)C1 58341942 SQOYYYHWGZVKLO-IWAYRVGRSA-N 297.402 2.418 30 40 CEEB COc1ccc(N(C)C(=O)C2(C#N)CCCC2)cn1 96999508 DWAOQNKTDACQAM-UHFFFAOYSA-N 259.309 2.137 30 40 CEEB C=CCCC(=O)N1CCNC(=O)[C@H]1c1ccccc1Cl 97086621 IGKRCHXFAGTELO-CQSZACIVSA-N 292.766 2.306 30 40 CEEB CC#CCCOC(=O)c1ccc(-n2cncn2)c(C)c1 96006844 FVLPLDMHKFYUNK-UHFFFAOYSA-N 269.304 2.146 30 40 CEEB COC(=O)c1ccsc1/N=C/Nc1nncs1 5526477 ATRLHADDSPMUHP-UHFFFAOYSA-N 268.323 2.158 30 40 CEEB C#CCNC(=O)CCc1ccc(Br)c(C)c1 81567927 OLNRFMKBXLKHQR-UHFFFAOYSA-N 280.165 2.440 30 40 CEEB C[C@H](NCCOc1ccc(C#N)cc1)[C@@H](C)n1cccn1 69899278 PUSWPPMAJGZZBJ-UONOGXRCSA-N 284.363 2.373 30 40 CEEB CC[C@@H](NC(=O)NCc1cccc(C#N)c1)c1noc(C)n1 84734873 IUKPLMZJRSDODX-CYBMUJFWSA-N 299.334 2.200 30 40 CEEB Cc1n[nH]c(C)c1[C@H]1COCCN1Cc1ccc(C#N)cc1 95980491 HTSJWONLEWXNBQ-MRXNPFEDSA-N 296.374 2.472 30 40 CEEB CC1CCN(C(=O)[C@H](C)O/N=C(/N)c2cccs2)CC1 78695655 QWKQWIRKNOKLKW-NSHDSACASA-N 295.408 2.032 30 40 CEEB CN(CC#N)CCOc1ccc(OC(F)(F)F)cc1 74990140 HIFUGVLWWFPNRF-UHFFFAOYSA-N 274.242 2.419 30 40 CEEB C=CCN(c1ccccc1)S(=O)(=O)C[C@H](C)OC 192876078 PMECOKGDPBJMPL-LBPRGKRZSA-N 269.366 2.044 30 40 CEEB CCOc1cc(Cl)ccc1CN=C(NC)NC 225498511 YGPFDQSHNSFTTQ-UHFFFAOYSA-N 255.749 2.034 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O 226629313 WDDAADQWTOOAQF-DEEDKQTDSA-N 290.322 2.116 30 40 CEEB CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1F 642814703 SBFARIKWYCEUPJ-UHFFFAOYSA-N 282.095 2.467 30 40 CEEB COC(=O)c1ccc(Cn2c(C)cc(C)c(C#N)c2=O)cc1 212942162 ZCYDFPKKMBVNOD-UHFFFAOYSA-N 296.326 2.172 30 40 CEEB Cc1cc(C)c2cc(C#N)c(NCCCN)nc2c1 13535465 NDVLJQVUUZVROR-UHFFFAOYSA-N 254.337 2.484 30 40 CEEB C[C@@]12C[C@@H](c3ccccc3)[C@@](C#N)(C(=N)O1)C2(C#N)C#N 15188622 OATZXJNYPKTOEB-NOLJZWGESA-N 276.299 2.484 30 40 CEEB N#Cc1cnn(-c2ccc(F)cc2Br)c1N 150325792 LPUJLMMRUULLBO-UHFFFAOYSA-N 281.088 2.228 30 40 CEEB CC(C)[C@H]1Cc2c(C#N)c(N)n(C)c(=S)c2CO1 520377 POGMJOBNLOMCME-LLVKDONJSA-N 263.366 2.306 30 40 CEEB Cc1cc([C@@H](C#N)C(=O)c2cc(C3CC3)[nH]n2)nc(C)n1 41560397 KRCVFFVMRRCYOH-LLVKDONJSA-N 281.319 2.184 30 40 CEEB CCNC(=O)CCCC(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 76764567 VZEVTHWVSXTDPN-LLVKDONJSA-N 298.346 2.046 30 40 CEEB N#Cc1ccccc1S(=O)(=O)NCc1ccccc1 1440100 GGCBSXPTLLZUPE-UHFFFAOYSA-N 272.329 2.037 30 40 CEEB CC(=O)N1CCC(CNc2ccc(C#N)cc2)CC1 104660685 AJUAKJRGLSORHZ-UHFFFAOYSA-N 257.337 2.229 30 40 CEEB N#Cc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)cc1 9324072 KRWOOUMHAWZZGD-KPKJPENVSA-N 295.323 2.163 30 40 CEEB COc1ccc(C(=O)O/N=C(\N)c2ccc(F)cc2)cc1 35671982 HNUFCSCIXLDGKL-UHFFFAOYSA-N 288.278 2.312 30 40 CEEB C[S@](=O)c1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1 48540388 NJWNUBGJIIXIBA-ZUOKHONESA-N 284.340 2.309 30 40 CEEB CC(=O)c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1 6857161 VAUJAHCNBWCWPC-UHFFFAOYSA-N 270.248 2.042 30 40 CEEB C#CCNC(=O)[C@H](C)Oc1ccccc1C(F)(F)F 69699529 XAGIIFJOWWWHGP-VIFPVBQESA-N 271.238 2.222 30 40 CEEB COc1ccc(B2OC(C)(C)C(C)(C)O2)c(OC)c1OC 211275735 JVZNHMFKJRROCU-UHFFFAOYSA-N 294.156 2.012 30 40 CEEB C=C(C)CCOC(=O)c1cc(N2CCNC2=O)ccc1F 96442860 ITEPKLVLMUZLBZ-UHFFFAOYSA-N 292.310 2.478 30 40 CEEB C=CCNC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@H]21 247968868 CJBCAQJVFULGGD-LMWIJYBJSA-N 297.354 2.349 30 40 CEEB CCOc1ccccc1-n1nc(C#N)c(N2CCCC2)n1 256047318 LWLHNYMIFHMSRT-UHFFFAOYSA-N 283.335 2.138 30 40 CEEB CO[C@H](C)C(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1 283127073 YYJZSKWHTPWEFG-SSDOTTSWSA-N 288.225 2.430 30 40 CEEB N#CC(C#N)C[C@@H]1CCC[C@H](CC(C#N)C#N)C1=O 409956 QKVLKUZZLTVOQT-BETUJISGSA-N 254.293 2.079 30 40 CEEB CS/C(=N\C#N)N1CCN(Cc2ccccc2)CC1 12953100 JPUVVMXEFDSEIV-PEZBUJJGSA-N 274.393 2.004 30 40 CEEB N#Cc1ccccc1NC(=O)CSc1ncccn1 172990 VZGHNOLFVNWTCA-UHFFFAOYSA-N 270.317 2.079 30 40 CEEB COc1ccccc1[C@H]1NC(=S)NC2=C1C(=O)CCC2 2601618 OACMDXIPFIJKCP-CQSZACIVSA-N 288.372 2.221 30 40 CEEB CCOC1(OCC)[C@H](C)C(C#N)(C#N)C1(OCC)OCC 340819 HAPIHHGSPQHAKC-GFCCVEGCSA-N 296.367 2.208 30 40 CEEB Cc1cc(NC(=O)c2cccc(F)c2)n(CCC#N)n1 54537932 HJFQGAZDHGCQMA-UHFFFAOYSA-N 272.283 2.497 30 40 CEEB N#C[C@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2[nH]1 48520504 LLQRJPOCPLBNBK-GHMZBOCLSA-N 269.304 2.308 30 40 CEEB CC(=O)Nc1ccc(-c2cn(CCC#N)cn2)cc1 13424508 OXOSAVHBUTYWSC-UHFFFAOYSA-N 254.293 2.422 30 40 CEEB Cc1cc(SCC(N)=O)n2c(nc3ccccc32)c1C#N 6623556 RIRPNPYVTRWLPS-UHFFFAOYSA-N 296.355 2.245 30 40 CEEB C=C(C)COc1cccc(NC(=O)C(=O)NCC2CC2)c1 67495115 NFGZJZDGWPXHMR-UHFFFAOYSA-N 288.347 2.106 30 40 CEEB C#CCCOC(=O)c1[nH]nc(C2CC2)c1Br 69350829 UFJBIRSHZPYTML-UHFFFAOYSA-N 283.125 2.230 30 40 CEEB CCOc1ccc(C(=O)NC2(C#N)CCCCC2)cn1 95950356 WREUXWCCCVOFIK-UHFFFAOYSA-N 273.336 2.437 30 40 CEEB C=CCNC(=O)c1cc2cc(OC)ccc2nc1C 29697241 UWRKSNQHKGINEE-UHFFFAOYSA-N 256.305 2.468 30 40 CEEB C=CCNc1nn(-c2ccccc2CC)nc1C#N 256046851 IMECILZKLHGIMV-UHFFFAOYSA-N 253.309 2.299 30 40 CEEB CC(=O)c1cccc(O[C@H](C)C(=O)N(C)CCC#N)c1 69816154 ZFNOOWUMVRBGFM-GFCCVEGCSA-N 274.320 2.029 30 40 CEEB O=C1OC(c2ccccc2)=C(C(=O)c2ccccc2)C1=O 16477922 JSNKUVWINRORKZ-UHFFFAOYSA-N 278.263 2.407 30 40 CEEB CCOC(=O)/C(=C/c1ccc(N(C)C)cc1)C(C)=O 5499594 NLGMBMUCXZOFCZ-GXDHUFHOSA-N 261.321 2.288 30 40 CEEB O=[N+]([O-])/C(Br)=N/Nc1ccccc1F 101411601 KEOIJONBFPYNFE-YRNVUSSQSA-N 262.038 2.180 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(N)=O)c1 32923483 GMBIYLSKSJHOMR-UHFFFAOYSA-N 283.243 2.358 30 40 CEEB c1ccc2c(c1)OC[C@H](c1nnc(SC[C@@H]3CO3)o1)O2 344088 MKWPTZCBSQEZGU-GZMMTYOYSA-N 292.316 2.073 30 40 CEEB CN(C)C(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1 4516905 MTTYMJQZFNUGRU-UHFFFAOYSA-N 286.310 2.305 30 40 CEEB COc1ccc(-c2nnc(SCC#N)n2C)cc1 4966515 WTTZXYNJEYYUPV-UHFFFAOYSA-N 260.322 2.106 30 40 CEEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN=C1c1ccccc1 104860794 UNDLIDLRRPVYOG-QMESNVFRSA-N 269.348 2.378 30 40 CEEB C[C@H]1/C(=N\O)C[C@H]2[C@@]3(C)CC[C@@]2([C@@H](C)C(=O)O)C(=O)[C@@H]13 103922957 BJIIFJBQXSBHIQ-BJEYRTBFSA-N 279.336 2.179 30 40 CEEB CN(C(=O)c1ccncc1Cl)c1ncccc1C#N 96009552 PCXNSMFSDTZBDS-UHFFFAOYSA-N 272.695 2.278 30 40 CEEB C=CCNC(=O)[C@H](C)N(C)Cc1ccc(F)cc1F 65554272 DZUYJLNEPZBPHR-JTQLQIEISA-N 268.307 2.087 30 40 CEEB Cc1cc(/C=C(/C(=O)c2ccccc2)[N+](=O)[O-])n(C)n1 6527835 KKVNCULOPFMELO-LCYFTJDESA-N 271.276 2.229 30 40 CEEB N#Cc1cnn(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)c1N 69771165 DVVOPANVEACYHA-NEPJUHHUSA-N 286.722 2.434 30 40 CEEB CN(CCOCC1CC1)C(=O)NCC#Cc1ccccc1 87033820 ZNSCXOBYDINOBQ-UHFFFAOYSA-N 286.375 2.106 30 40 CEEB CC(C)[C@H](/N=C(/O)[C@@H]1[C@@H]2CCCO[C@@H]21)c1ncon1 329103944 NWPMVEGMVYRIQF-VLEAKVRGSA-N 265.313 2.148 30 40 CEEB N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(CC4CC4)C3)C2)n1 96047697 NERRUHJNKBRYPI-DOTOQJQBSA-N 298.390 2.009 30 40 CEEB COc1cc(C#N)ccc1OCCn1cc(C)cn1 96428964 RSTLHEHFFQIMMO-UHFFFAOYSA-N 257.293 2.151 30 40 CEEB C=CCNC(=O)[C@H](C)N(C)Cc1nc2c(s1)CCCC2 96448010 SMUXBUHEDYMUED-NSHDSACASA-N 293.436 2.144 30 40 CEEB C[C@@H](CNC(=O)c1cccc(C#N)c1)CC1(C)OCCO1 96418581 IIRUZWIWSOQAGX-GFCCVEGCSA-N 288.347 2.077 30 40 CEEB O=C1C(Cl)=C([n+]2ccccc2)C(=O)c2ccccc21 5234343 HGOWRFYNHDKUFI-UHFFFAOYSA-N 270.695 2.461 30 40 CEEB Cn1c2ccccc2n2c(=O)c3ccncc3c(C#N)c12 3847000 HCHTXAZQZRZVJR-UHFFFAOYSA-N 274.283 2.211 30 40 CEEB biogenic N#Cc1cccc(NC(=O)c2ccc(-n3ccnc3)nc2)c1 25805193 NNPPHVFDGUPTLD-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB COC(=O)CCSCCNc1ncc(C#N)cc1Cl 72947921 HWSLZGLWARUFQC-UHFFFAOYSA-N 299.783 2.315 30 40 CEEB Cc1nc2c(nc1C)C(=O)C1=C(C2=O)[C@@H]2C=C[C@@H]1CC2 102942308 QGLROAKDEITONM-NXEZZACHSA-N 266.300 2.365 30 40 CEEB CS[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(F)cc1F 48459243 RHXFCSYBUQWHSM-ZCFIWIBFSA-N 295.332 2.362 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(F)cc1 95661367 OUOHVCRFQDJUTQ-CYBMUJFWSA-N 272.283 2.295 30 40 CEEB COC(=O)CN(C(=O)c1ccc(C#N)cc1)C1CCCC1 83891264 PJRORKYLTANJAE-UHFFFAOYSA-N 286.331 2.116 30 40 CEEB CCCS/C(N)=N/N=C/c1cc(C)ccc1O 8671062 ZYSQXIWWMCFWQT-RIYZIHGNSA-N 251.355 2.492 30 40 CEEB C[C@@H](c1ccc(F)cc1F)N1CCN(CC#N)CC1 69841648 QPILNEKDXGFCLE-NSHDSACASA-N 265.307 2.167 30 40 CEEB CCC1(CO)CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 97145371 LMFVAQAQMQHBDO-UHFFFAOYSA-N 289.335 2.455 30 40 CEEB CC[C@@H](C#N)NCc1ccc(CN[C@@H](C#N)CC)cc1 31870876 RXHDPCPJBAUHQE-IYBDPMFKSA-N 270.380 2.470 30 40 CEEB CCc1ccccc1-n1nc(C#N)c(N2CCCC2)n1 256049405 ZSXHYXSKWODPSD-UHFFFAOYSA-N 267.336 2.302 30 40 CEEB N#Cc1cccc(C(=O)NCCCCN2CCCC2)c1 44456051 NRZRAKVDFQXFMA-UHFFFAOYSA-N 271.364 2.164 30 40 CEEB COC1=C(Cl)C(=O)c2cccc([N+](=O)[O-])c2C1=O 1689557 SPKBZMJFVNAMAW-UHFFFAOYSA-N 267.624 2.071 30 40 CEEB COCc1cc(C)nc(N/N=C\c2cccnc2)c1C#N 33771921 SDAJZRZOYJGFJP-NVMNQCDNSA-N 281.319 2.249 30 40 CEEB N#Cc1ccc(CN2CCC[C@H](C(=O)NCC3CC3)C2)cc1 47981153 NMJZVLQOMAXDSF-KRWDZBQOSA-N 297.402 2.296 30 40 CEEB CCOC(=O)C1=C(C)N/C(=C/c2ccccc2)C1=O 2076721 BULCFIZYESVHMQ-FMIVXFBMSA-N 257.289 2.037 30 40 CEEB C[C@@H]1CN(C(C)(C)CNc2ncccc2C#N)C[C@@H](C)O1 28936750 UEULJXMMDKTAAP-CHWSQXEVSA-N 288.395 2.253 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1F 13132450 SEYDZBWIWCRVDO-ZDUSSCGKSA-N 272.283 2.295 30 40 CEEB COc1ccc(C#N)cc1NC(=O)N1CCOC(C)(C)C1 64743290 UFCCHSFIYWXERO-UHFFFAOYSA-N 289.335 2.210 30 40 CEEB CCN(CC#N)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 68241514 OVCXYGWQCSVWEI-HNNXBMFYSA-N 288.347 2.230 30 40 CEEB CCO[C@@H]1C[C@H](NC(=O)C2(C#N)CCCC2)C1(C)C 71915426 KVJJXLDWKOQLTK-NWDGAFQWSA-N 264.369 2.390 30 40 CEEB Cc1nn(C)c(C)c1[C@@H](C)C(=O)N(CCC#N)CC1CC1 75582805 UZVSKYVTYMOJHN-LLVKDONJSA-N 288.395 2.293 30 40 CEEB CN1CC[C@@]2(CCC1=O)C/C(=N\O)c1ccccc1O2 72398335 JUTYQFQGASETJQ-DLEKYWELSA-N 274.320 2.029 30 40 CEEB N#CCc1cccc(C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)O)c1 262795531 ABQYFWZQFNKYKO-KKUMJFAQSA-N 298.342 2.078 30 40 CEEB CCOC(=O)CN(CCCC#N)C(=O)OC(C)(C)C 394643518 UUXOHSKHDDTSIB-UHFFFAOYSA-N 270.329 2.090 30 40 CEEB O=C1CCCC2=C1C(c1cnc[nH]1)C1=C(CCCC1=O)N2 390483 VSNXZBFWVPHWBY-UHFFFAOYSA-N 283.331 2.111 30 40 CEEB NC(=S)N/N=C\c1nccc2c(C(F)(F)F)cccc12 5203021 LVZDIKXEFVVOAF-FXBPXSCXSA-N 298.293 2.421 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CO 209749314 JTXRIJSXOSZAMT-UHFFFAOYSA-N 262.158 2.095 30 40 CEEB COCCNC(=S)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C 102379906 QBYWCOVAEUIPGX-JOUPJPQCSA-N 281.425 2.075 30 40 CEEB N#C[C@H](C(=O)c1ccccc1Cl)C(=O)N1CCCC1 103502527 OCIKDZSGQXXUEB-LLVKDONJSA-N 276.723 2.285 30 40 CEEB O=C1Nc2ccccc2[C@@]1(O)C/C(=N/O)c1ccccc1 6557560 IWJVRVUHUSZENV-IYWFSZBXSA-N 282.299 2.095 30 40 CEEB C=C(Br)CN1CCN(C(=O)C(C)(C)C)CC1 57753157 JIGQKUXJXZMUSW-UHFFFAOYSA-N 289.217 2.085 30 40 CEEB O=C1C=C(O)[C@H](n2cncn2)[C@H](c2ccc(F)cc2)C1 13598726 SUOIYWANZVJQEM-GXTWGEPZSA-N 273.267 2.157 30 40 CEEB O=[N+]([O-])/N=C/Nc1ccc(-c2ccco2)cc1[N+](=O)[O-] 5174002 VYSCHMTUYUBGST-UHFFFAOYSA-N 276.208 2.487 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\[C@@H](CC(=O)O)C(=O)O 33939015 FAIFKXVFDPTYBI-OWHZKWPRSA-N 280.320 2.114 30 40 CEEB C=C(Cl)CS(=O)(=O)N[C@H](C)CCC1CC1 195578876 PCJVYDZVSOJZDQ-SECBINFHSA-N 251.779 2.237 30 40 CEEB N/C(=N\c1ccccc1)Nc1ccc([N+](=O)[O-])cn1 225235777 KEYDSYMHKXXMAK-UHFFFAOYSA-N 257.253 2.048 30 40 CEEB CC(=O)NC(C)(C)c1noc(C2(C#N)CCCCC2)n1 96449322 JDOLMSSHSAFTSM-UHFFFAOYSA-N 276.340 2.166 30 40 CEEB C=CC[C@H](CC)NC(=O)NCCc1c(C)nn(C)c1C 252500651 SZTOWVONNQNITC-ZDUSSCGKSA-N 278.400 2.233 30 40 CEEB N#Cc1ccc(OCC(=O)NCC(F)(F)F)c(Cl)c1 7856825 FAMQAVZBUDILJI-UHFFFAOYSA-N 292.644 2.269 30 40 CEEB N#Cc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1 12547970 GNIOOMJOIWJHGA-UHFFFAOYSA-N 282.328 2.449 30 40 CEEB Cc1cc(O)n(Cc2ccccc2Cl)c(=O)c1C#N 1059668 XODPNNUPLUIPIJ-UHFFFAOYSA-N 274.707 2.436 30 40 CEEB CC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O 1661478 XATVOMBATOYURF-UHFFFAOYSA-N 262.286 2.157 30 40 CEEB NC(=S)N/N=C/c1cc(Cl)sc1Cl 1724651 DGGYJLMVXMJHRJ-WTDSWWLTSA-N 254.167 2.222 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@H]12 100500337 BJSOAUZECWKNAA-IOXGQHKRSA-N 254.127 2.112 30 40 CEEB N#Cc1cccc(NS(=O)(=O)c2cccs2)c1 3286441 LFBVWKMGXDIMCO-UHFFFAOYSA-N 264.331 2.421 30 40 CEEB C=C(C)[C@@H]1CC[C@](C)(N2CCOCC2)/C(=N/O)C1 25173232 LADFPSWRESZXCA-LKOUJHMZSA-N 252.358 2.284 30 40 CEEB Cc1cccc(OCc2nc(C#N)c(N3CCOCC3)o2)c1 4268516 LOMDZPRISMNMEL-UHFFFAOYSA-N 299.330 2.270 30 40 CEEB N#CCOC(=O)Cc1csc(-c2ccsc2)n1 8000941 HGQVLOYOSDVAAV-UHFFFAOYSA-N 264.331 2.481 30 40 CEEB C=CCNC(=O)CN(CCc1cccc(F)c1)C1CC1 71905312 GYPBLRPOFWXUNC-UHFFFAOYSA-N 276.355 2.135 30 40 CEEB C[C@@H](C#N)NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 95439295 XUINNLQOJGEBOM-LURJTMIESA-N 296.245 2.035 30 40 CEEB Cc1ccc(-c2n[nH]c(=O)n2/N=C\c2ccccc2)cc1 31870590 BXGQQBNWMMLBRN-BOPFTXTBSA-N 278.315 2.429 30 40 CEEB C#CCN(Cc1ccco1)C(=O)c1csc(C)n1 62899650 DNURKMOGUGANOB-UHFFFAOYSA-N 260.318 2.320 30 40 CEEB CC1(C)OB(c2ccnc(-n3cccc3)c2)OC1(C)C 198088821 JDVLYTLNZZWULF-UHFFFAOYSA-N 270.141 2.172 30 40 CEEB N#CC1CCN(C(=O)Cn2ccc3ccccc32)CC1 61584344 WPEXMLOBDPNWJZ-UHFFFAOYSA-N 267.332 2.403 30 40 CEEB Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@H]1O[C@]1(C)C2 1534690822 JMTRGEQIPURVBY-AQNFWKISSA-N 262.305 2.422 30 40 CEEB C=CCNC(=O)c1nc(-c2ccc3cc[nH]c3c2)no1 12409716 LJVKHAMGQHEVFD-UHFFFAOYSA-N 268.276 2.134 30 40 CEEB NC(=O)COc1ccc(/C=C\C(=O)c2ccccc2)cc1 33378822 XZRDKESCIXRAJM-FLIBITNWSA-N 281.311 2.447 30 40 CEEB CSC[C@@](C)(O)CNc1ccc(C#N)cc1F 79017119 MBTIYSFPXQMWOL-LBPRGKRZSA-N 254.330 2.223 30 40 CEEB COC1=C(Br)C(=O)c2nc(C)ccc2C1=O 1719691 XEGBXQGPUKNRNM-UHFFFAOYSA-N 282.093 2.022 30 40 CEEB Cc1cc(NC[C@@H](C)O)n2c(nc3ccccc32)c1C#N 26134949 SRSREYJEASJHDD-LLVKDONJSA-N 280.331 2.460 30 40 CEEB O=C(NCC#Cc1ccccc1)c1ccc2c(c1)OCCO2 12873123 LYJRIQPQJWFVAQ-UHFFFAOYSA-N 293.322 2.239 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(Cl)nc1 38105421 LOOFANIZFAJLLJ-VIFPVBQESA-N 251.717 2.357 30 40 CEEB CSc1nc(C)c(CCC(=O)NCCCC#N)c(C)n1 96009687 KHTCEFQCRXJVFY-UHFFFAOYSA-N 292.408 2.168 30 40 CEEB N#CCCSc1nnc(-c2ccc3c(c2)OCO3)o1 6035621 KGYKPLBGHFPNQX-UHFFFAOYSA-N 275.289 2.471 30 40 CEEB C[C@@H](O)[C@@H]1CCCCN1CCOc1cccc(C#N)c1 70003661 IPZDBOGKWYCWNR-CJNGLKHVSA-N 274.364 2.172 30 40 CEEB N#CCN1CCN(C(=O)Nc2ccccc2Cl)CC1 70141375 HOHYQMBDRGGUBE-UHFFFAOYSA-N 278.743 2.013 30 40 CEEB C[C@@H]1CCC[C@@]1(C#N)NC(=O)[C@@H](C1CC1)N1CCCC1 97376667 FWAZMCJEQQEGFK-XPKDYRNWSA-N 275.396 2.059 30 40 CEEB CC(C)N1C[C@@H](C)[C@@H](NC(=O)c2cccc(CC#N)c2)C1 177208312 MNZPXLOYWKZGPQ-CJNGLKHVSA-N 285.391 2.211 30 40 CEEB CN(CC#CCNC(=O)NC(C)(C)C)Cc1ccccc1 85470637 KIAOWDWHFLCICQ-UHFFFAOYSA-N 287.407 2.220 30 40 CEEB COc1cc(C#N)ccc1Cn1c(C)c(C)sc1=O 95980752 OBLFCXZVMAVJJK-UHFFFAOYSA-N 274.345 2.455 30 40 CEEB C=C(C)CCOC(=O)c1ccc(CS(C)(=O)=O)cc1 96442851 RPLRRWCTOLYDPI-UHFFFAOYSA-N 282.361 2.354 30 40 CEEB CCCNC(=O)CNc1cc(C#N)ccc1OC(C)C 49066472 MOXGDMAUSUVNRE-UHFFFAOYSA-N 275.352 2.284 30 40 CEEB Cc1ccc(N/N=C2\C(=O)NN=C2C(F)(F)F)c(C)c1 104819241 DSOAYEHMIBEEFS-UHFFFAOYSA-N 284.241 2.119 30 40 CEEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccc(Cl)cc1 17917764 CTOCPJHMXJTMKY-LLVKDONJSA-N 252.653 2.339 30 40 CEEB CC(C)(C)OC(=O)N1CCc2nc(C#N)ccc2C1 34584660 FYOTYCXSXHSVHN-UHFFFAOYSA-N 259.309 2.246 30 40 CEEB O=[N+]([O-])c1cccc(N/N=C/c2cccc(O)c2O)c1 4918291 IWNUJGKNMOHJOR-RIYZIHGNSA-N 273.248 2.452 30 40 CEEB Cc1ccccc1/C=N/N1C(=O)CSC1=S 2280897 HBUGRCOVSYDWCW-WUXMJOGZSA-N 250.348 2.189 30 40 CEEB O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2C(F)F)cc1 2790786 PTBQDHAYJUVOPY-WLRTZDKTSA-N 299.262 2.295 30 40 CEEB CCN(CC)c1ccc(/C=N\N=C(/S)NC)cc1 13285382 OWMKZINYKMTVND-GDNBJRDFSA-N 264.398 2.372 30 40 CEEB Oc1ccccc1/C=N/Nc1cccc(-c2nnn[nH]2)c1 15081646 BDADNLYGNYCCIA-OQLLNIDSSA-N 280.291 2.018 30 40 CEEB CCNC(=S)N(CCC#N)c1ccc2c(c1)OCCO2 5939813 WFUBXPAPFAYRHY-UHFFFAOYSA-N 291.376 2.072 30 40 CEEB C[C@H](C#N)OC(=O)[C@@H]1COc2ccc(Cl)cc2C1 7546277 HWLAHLWRUSSUHS-SCZZXKLOSA-N 265.696 2.346 30 40 CEEB Cc1nn(-c2ccccc2)c(CN2CCOC[C@@H]2C)c1C#N 91066366 GWHGMEDPBIIBSK-ZDUSSCGKSA-N 296.374 2.273 30 40 CEEB CCc1ccccc1CN/C(=N/C)NCCCn1ccnc1 81607272 CMQDNEKVNXRWHV-UHFFFAOYSA-N 299.422 2.201 30 40 CEEB C[C@H](NCc1ccc(C#N)cc1)[C@H](C)n1cccn1 69372020 IYADGOVPLUHCAC-STQMWFEESA-N 254.337 2.494 30 40 CEEB C[C@H](NCc1nnc(-c2ccc(C#N)cc2)o1)[C@H]1CCCO1 97374118 BQLQXPNXZHLCCS-SMDDNHRTSA-N 298.346 2.265 30 40 CEEB Cc1nnc(SCc2ccc(C#N)cc2)nc1O 18145181 MNSJZEBOHZMZLC-UHFFFAOYSA-N 258.306 2.050 30 40 CEEB Cc1cccnc1NC(=O)[C@H]1CCCN(C(C)(C)C#N)C1 195572079 PVJPCPIOUODMSC-ZDUSSCGKSA-N 286.379 2.343 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1ccccc1F 225876131 VILCTGGYWHBARX-UHFFFAOYSA-N 289.310 2.155 30 40 CEEB C=CCOC[C@@H]1C[C@@H]2OCCN(Cc3nccs3)[C@H]2C1 96082742 KRIXVNKEEMWVOZ-IHRRRGAJSA-N 294.420 2.325 30 40 CEEB COC(=O)[C@H]1CCCCN1Cc1ccc(OC)c(C#N)c1 95432370 KEJGYJAJJQCCNZ-CQSZACIVSA-N 288.347 2.094 30 40 CEEB C[C@@H](NC(=O)C1CCCCC1)C(=O)NC1(C#N)CCCC1 78510817 HNKPGENZZRTGPS-GFCCVEGCSA-N 291.395 2.024 30 40 CEEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101021540 UHCGISYOFZMSBM-ONNPOXKXSA-N 280.327 2.136 30 40 CEEB CN(CCC#N)C(=O)CSc1cc(F)ccc1F 35121672 AUFPDQIGQXPOST-UHFFFAOYSA-N 270.304 2.429 30 40 CEEB CCOc1ccc(C)cc1C(=O)/C=C(\O)C(=O)OC 100969467 HKXFKNFSRTULFO-WQLSENKSSA-N 264.277 2.191 30 40 CEEB CC1=NC(=N)S/C1=N\Nc1ccc([N+](=O)[O-])cc1 102568199 BOONRRVJIQHTBR-HUEGNABJSA-N 263.282 2.463 30 40 CEEB CCN1CCOC1=C1C(=O)CC(c2cccs2)CC1=O 20800846 VPWBYCBUQJRRKQ-UHFFFAOYSA-N 291.372 2.327 30 40 CEEB CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(OC[C@@H]1CO1)C2 103716076 GPNRJJKXTODYLX-NQBHXWOUSA-N 283.368 2.332 30 40 CEEB N#Cc1cccc(NC(=O)CSc2nncs2)c1 3413356 FOYIMUPRDSFNHA-UHFFFAOYSA-N 276.346 2.141 30 40 CEEB N#Cc1ccc(NCC(=O)NCCc2ccccc2)cc1 15122435 OYZBCCFBTWGODK-UHFFFAOYSA-N 279.343 2.329 30 40 CEEB C[C@@H]1CCC[C@](C#N)(NC(=O)[C@@H](C)n2cccn2)C1 96408484 SCEQJKBJFPRFTH-BZPMIXESSA-N 260.341 2.033 30 40 CEEB CSc1nsc(NC(=O)c2sccc2C#N)n1 83993146 UCNMYDBHRUHCSR-UHFFFAOYSA-N 282.375 2.445 30 40 CEEB C#CCNC(=O)N(C)C1CCN(c2ccc(F)cc2)CC1 69847854 OWMJHKPYRVBWHH-UHFFFAOYSA-N 289.354 2.069 30 40 CEEB Cc1nc(C)n(C[C@@H]2CCCCN2c2ccc(C#N)cn2)n1 69928152 QHRGXXYDLOYFPH-HNNXBMFYSA-N 296.378 2.221 30 40 CEEB COc1c(C)cnc(Cn2ccc(C)c(C#N)c2=O)c1C 97114935 RLRSXZPUXOVCQQ-UHFFFAOYSA-N 283.331 2.097 30 40 CEEB N#Cc1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1 26509001 YORFPCXICAMTIX-UHFFFAOYSA-N 299.246 2.382 30 40 CEEB COC(=O)CCCn1cc(Br)cc1C#N 78405580 ULTFVXNBNVRCRD-UHFFFAOYSA-N 271.114 2.075 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(OC)cc2C)C1=O 409148704 ZXEDAHWVYWYJFY-UKTHLTGXSA-N 272.304 2.082 30 40 CEEB COc1ccc(NC(=O)[C@](C)(OC)C2CC2)cc1C#N 225812464 SXVKMUDPJKJXIR-OAHLLOKOSA-N 274.320 2.320 30 40 CEEB C=C(C)CN(CC)CN1C(=O)NC2(CCC(C)CC2)C1=O 56552753 SJDKKYWABULYKJ-UHFFFAOYSA-N 293.411 2.343 30 40 CEEB O=[N+]([O-])c1ccc(S(=O)(=O)/N=C/c2ccccc2)cc1 17823071 ONIWOLSJVJURJE-GXDHUFHOSA-N 290.300 2.403 30 40 CEEB C=CCN1C(=O)/C(=C\C=C\c2ccco2)C(=O)N=C1S 9058633 WAAPMIBRCIPGTL-PGACXJNKSA-N 288.328 2.060 30 40 CEEB Cc1ccc(/C=C/C(=O)[C@@H](C#N)C(=O)Nc2ccccn2)o1 104055850 AXRLISTYKGJPLQ-SBDDDAINSA-N 295.298 2.344 30 40 CEEB C=CCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21 100498365 PNHFETLUVCAYSS-UHFFFAOYSA-N 273.288 2.070 30 40 CEEB C[N+]1(CC(=O)OCCCC2CCCCC2)CCOCC1 2362738 IEFJVCQHUUOHNN-UHFFFAOYSA-N 284.420 2.367 30 40 CEEB COC(=O)c1ccccc1/N=C(\SC)N(C)C 100690842 VZDUNVJEUXQWKU-SEYXRHQNSA-N 252.339 2.385 30 40 CEEB Cn1ccnc1C(=O)[C@H](C#N)C(=O)c1ccc(Cl)s1 119508871 HCIYLBWKYCARHA-SSDOTTSWSA-N 293.735 2.340 30 40 CEEB CC(C)(C)[C@H](C#N)NC(=O)c1cc(F)c(F)c(O)c1F 97374913 DBUTZHIJYSGFQI-QMMMGPOBSA-N 286.253 2.478 30 40 CEEB C=C(C)CN(C)c1cc(N2CCSCC2)ncn1 302863484 WVLKQWTZARFOHF-UHFFFAOYSA-N 264.398 2.042 30 40 CEEB COc1c(O)cc2c(c1O)C(=O)C1=C(CCCC1)C2=O 1689534 KZHZAOMCJXXGII-UHFFFAOYSA-N 274.272 2.356 30 40 CEEB biogenic CC#CCNC(=O)Nc1ccccc1S(=O)(=O)C(C)C 189972758 HEPXKLDGVHEKBO-UHFFFAOYSA-N 294.376 2.014 30 40 CEEB N#CCN1CCC2(CC1)C[C@@H](OCc1ccccc1)CO2 96220516 NQZVELUKNWUART-MRXNPFEDSA-N 286.375 2.350 30 40 CEEB C=CCCCN(C)S(=O)(=O)c1cccc(F)c1C#N 96428105 VLQYMVSGWQNTQU-UHFFFAOYSA-N 282.340 2.284 30 40 CEEB CCN(CC)c1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1 2238836 LZTSPHHPXPDUNC-DSQDWWTGSA-N 294.420 2.139 30 40 CEEB Cc1cc(F)ccc1S(=O)(=O)N1CCC(C#N)CC1 32128243 KCYNOLSCGJPFHV-UHFFFAOYSA-N 282.340 2.058 30 40 CEEB C#Cc1cccc(N[C@@H](C)C(=O)Nc2cc(C)no2)c1 30010376 NUCTZGRZOFIIOF-NSHDSACASA-N 269.304 2.403 30 40 CEEB Cc1nn(C)c(C)c1CC(=O)Nc1sccc1C#N 40024405 PJBMSYAERYLWNP-UHFFFAOYSA-N 274.349 2.151 30 40 CEEB CN(Cc1cc(C#N)ccc1F)[C@H](C(N)=O)c1ccccc1 30207737 HVAFYLUFPUUNPP-INIZCTEOSA-N 297.333 2.356 30 40 CEEB CC(C)(C)C(=O)/C=C1\Nc2ccc([N+](=O)[O-])cc2OC1=O 100840955 CQLOEDZZYNLHOG-YFHOEESVSA-N 290.275 2.425 30 40 CEEB COCC/N=c1/scc(C)n1/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2 102335802 IDJTWRTXRPZMFC-RZJWPUNESA-N 291.420 2.451 30 40 CEEB C=CCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 54399330 QFHKWOUYCWLSAU-AWEZNQCLSA-N 286.331 2.246 30 40 CEEB C#CC[C@H](C(=O)OCC)P(=O)(OCC)OCC 2539454 BQKSHEFROALUGV-SNVBAGLBSA-N 262.242 2.208 30 40 CEEB CN(CC(=O)NCCC#N)C1CCCCCCC1 58195935 ZEAYHUWBIZRCRP-UHFFFAOYSA-N 251.374 2.061 30 40 CEEB Cc1ccccc1NC(=O)CO/N=C(/N)c1cccs1 48376153 AEMKBCVLAILIDD-UHFFFAOYSA-N 289.360 2.332 30 40 CEEB CC1CC(C#N)(C(=O)N[C@H]2CCN(CC3CCCC3)C2)C1 84686133 JSRWDHSGAYQUQX-GULBITTBSA-N 289.423 2.307 30 40 CEEB CC(C)CCNc1c(C#N)c2c(c3nncn13)CN(C)CC2 13689254 WGRWNQWUSJAJPG-UHFFFAOYSA-N 298.394 2.047 30 40 CEEB Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(C)CC1 6673156 OYJWIRBXYHUXJR-QGOAFFKASA-N 297.406 2.070 30 40 CEEB Cc1ncc(CN2CCN(c3ccc(C#N)cn3)CC2)s1 71821848 RGAUYKQJENLDNE-UHFFFAOYSA-N 299.403 2.040 30 40 CEEB Cc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1C 8251565 NTHQKWTYGLOPSU-UHFFFAOYSA-N 295.342 2.232 30 40 CEEB CC(C)(CNc1ccc(C#N)cc1F)N1CCOCC1 69383520 YDKWRDKFCHRGGF-UHFFFAOYSA-N 277.343 2.220 30 40 CEEB COCCOc1ccc(C#N)cc1NC(=O)c1ccoc1 97106973 OOBLTWLAKQRZJZ-UHFFFAOYSA-N 286.287 2.429 30 40 CEEB Cc1ccc(C(=O)O[C@@H](C)c2ccc(C#N)cc2)c(=O)[nH]1 75093745 LVEPDGQYUMQMSC-NSHDSACASA-N 282.299 2.473 30 40 CEEB Cn1cc(C#N)cc1C(=O)NCCc1ccccc1F 75106834 XEUFNFQFJJEEFQ-UHFFFAOYSA-N 271.295 2.008 30 40 CEEB N#Cc1cc2ccccc2nc1OC[C@H]1CCCN1 71386302 DWEJKDUQTLCVHZ-CYBMUJFWSA-N 253.305 2.237 30 40 CEEB N#CCC[C@H](C#N)Cn1cnc(-c2ccccc2)n1 96435844 KELGNBRTMBBXHP-GFCCVEGCSA-N 251.293 2.389 30 40 CEEB CN(C)CCN(Cc1ccco1)c1ncccc1C#N 95413857 ABUNAHBZBPDZCI-UHFFFAOYSA-N 270.336 2.114 30 40 CEEB COc1ccc(Cn2cnc(C#N)c2C#N)c(Cl)c1 97379944 NFZBNWBGOIKQES-UHFFFAOYSA-N 272.695 2.337 30 40 CEEB C=C(C)CCOC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 96442859 MSRKVPAKCCQKHX-LBPRGKRZSA-N 277.320 2.138 30 40 CEEB CCN(CC)/C(N)=N/CC1(N2CCSCC2)CCCC1 252497696 QNHZJVQXHHQLNV-UHFFFAOYSA-N 298.500 2.005 30 40 CEEB CC(=O)C1=C(C)N[C@@H](S)[C@@H](C#N)[C@@H]1c1cccnc1 13739553 KFNDLAVULSACJJ-UBHSHLNASA-N 273.361 2.027 30 40 CEEB CN(C)C[C@H](C#N)[C@@H](O)c1ccccc1Br 20283376 JVEBGQMITZZSBU-JOYOIKCWSA-N 283.169 2.184 30 40 CEEB in-vitro N#CCN(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 25186473 JDTXNZIBYRRVJV-UHFFFAOYSA-N 269.348 2.067 30 40 CEEB C=CCO[C@H]1CN(Cc2ccncc2)[C@@H]2CCCO[C@H]12 107207368 AZHXYWSEDACZNM-PMPSAXMXSA-N 274.364 2.016 30 40 CEEB N#Cc1cccc(NC(=O)CCNC(=O)c2cccs2)c1 11372126 QWMXUMILSYHMSG-UHFFFAOYSA-N 299.355 2.378 30 40 CEEB CC(C)(C#N)CCCNc1cccc(C(=O)NCCO)c1 95417999 CAWILDLEPASJNI-UHFFFAOYSA-N 289.379 2.151 30 40 CEEB C=CCNc1nnc(SCC(=O)N[C@@H](C)C2CC2)s1 7399574 KIQDSJBPYMJISN-QMMMGPOBSA-N 298.437 2.143 30 40 CEEB C=CCNC(=O)CNC1(c2ccc(F)cc2)CCC1 69703280 WFKOCFAOUCJMRT-UHFFFAOYSA-N 262.328 2.097 30 40 CEEB C[C@@H]1CCCN(/C(N)=N/Cc2cccc(C#N)c2)C1 97001260 ZWDSRXMCQCMSKY-GFCCVEGCSA-N 256.353 2.105 30 40 CEEB CCN(CC(C)(C)O)C(=O)N[C@H](C)c1cccc(C#N)c1 89961015 UBIFSAPXQTYOAG-GFCCVEGCSA-N 289.379 2.422 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](C=O)[C@@H]1c1ccc(Cl)cc1 218623431 PHPAYVGZWZZPRF-WOPDTQHZSA-N 272.753 2.056 30 40 CEEB CCc1nccn1[C@@H]1CCCN(c2ccc(C#N)c(N)n2)C1 517757637 UROCNMIKAREKFW-CYBMUJFWSA-N 296.378 2.136 30 40 CEEB COC1=C(C(=O)c2ccccc2)C=C[C@@](O)(OC)C1 95934989 AZXOQRSOWDOQJS-OAHLLOKOSA-N 260.289 2.065 30 40 CEEB CNC(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1 96442039 WWIJSWUAAKNAPV-UHFFFAOYSA-N 294.310 2.275 30 40 CEEB C[C@H](CNC(=O)c1cccc(C#N)c1)CC1(C)OCCO1 96418580 IIRUZWIWSOQAGX-LBPRGKRZSA-N 288.347 2.077 30 40 CEEB C=CCNC(=S)N/N=C/c1ccc(Cl)cc1 5382777 WZMGBJWCOFZEMV-RIYZIHGNSA-N 253.758 2.324 30 40 CEEB CC(C)(C)NC(=O)[C@H]1CCN(Cc2ccc(C#N)cc2)C1 1889085252 TVSZWRCQMUNJKI-HNNXBMFYSA-N 285.391 2.295 30 40 CEEB C#CCn1/c(=N/C(=O)C(C)C)sc2cccc(OC)c21 100910294 OYIPKRHVDRPBPG-NXVVXOECSA-N 288.372 2.428 30 40 CEEB C[C@@H]1CCCN(CCNC(=O)c2ccc(C#N)cc2)C1 40534293 DFFQPSBGGAFUGC-CYBMUJFWSA-N 271.364 2.020 30 40 CEEB CCO/N=C(\C)c1c(O)c2ccccc2n(C)c1=O 101160926 PYUBRONKCMYICE-OQLLNIDSSA-N 260.293 2.005 30 40 CEEB COc1cccc(CCN2C(=O)CCC3=C2CCC3=O)c1 1581805 HUYFBTCRRNBTHS-UHFFFAOYSA-N 285.343 2.477 30 40 CEEB O=C1N[C@@H](c2cccs2)C(C(=O)c2ccco2)=C1O 4901716 UHBLHEILWTWROQ-JTQLQIEISA-N 275.285 2.207 30 40 CEEB C[C@@H](C#N)CN(C)C(=O)c1cc(Cl)c2c(c1)OCO2 57309339 NKWSIFHIPPJYHM-QMMMGPOBSA-N 280.711 2.300 30 40 CEEB CC(C)/C=N/N=C(N/N=C/C(C)C)N/N=C/C(C)C 100930574 MXZOCXGLRFUJNM-SAIMIPCPSA-N 266.393 2.447 30 40 CEEB CN(Cc1ccc(C#N)cc1)Cn1cc(Cl)cn1 58263850 JWJXJHATFJEQCA-UHFFFAOYSA-N 260.728 2.498 30 40 CEEB COc1ccc(NC(=O)c2ccc(C#N)cc2)cn1 3355615 BDDQPWIHUDSDNF-UHFFFAOYSA-N 253.261 2.214 30 40 CEEB Cc1ncsc1CN(C)c1nnc(C)c(C)c1C#N 66467481 ORYHQRCHVXQSHB-UHFFFAOYSA-N 273.365 2.366 30 40 CEEB Cc1nc(C)n(C[C@@H]2CCCCN2CCCC#N)n1 70020956 RHUFWOGHZXQZHD-AWEZNQCLSA-N 261.373 2.053 30 40 CEEB CC(C)c1nc2c(n1C)CCN(c1cccnc1C#N)C2 97141287 HILLXCSSEMOCER-UHFFFAOYSA-N 281.363 2.373 30 40 CEEB N#C[C@H]1COCCN1C(=O)c1ccc(SC(F)F)cc1 76042262 SFWPMRAGEBCMAQ-JTQLQIEISA-N 298.314 2.366 30 40 CEEB CC(=O)N(C)C1CCN(c2ccc(C#N)cc2F)CC1 78649969 HJANZXMUVQXJID-UHFFFAOYSA-N 275.327 2.144 30 40 CEEB CC[C@@H]1CCCCN1CC(=O)N[C@@](C)(C#N)C1CC1 42978369 WODHXFZLRWGYJF-HIFRSBDPSA-N 263.385 2.059 30 40 CEEB N#Cc1cccc(CS(=O)(=O)c2nc3ccccc3[nH]2)c1 78554094 CIJHQTDONLBHAM-UHFFFAOYSA-N 297.339 2.408 30 40 CEEB C=CC[C@H](C)NC(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 195564766 PJDNTBWIKHJFEJ-CYZMBNFOSA-N 252.358 2.208 30 40 CEEB C[C@H]1CCCN(c2c(N)cc(C#N)n2C[C@@H]2CCCO2)C1 225865912 MPKYRRFVBNDYRD-JSGCOSHPSA-N 288.395 2.357 30 40 CEEB C=CCNC(=O)c1cnc(-c2ccccc2)nc1C 82299481 PPMDJRTXPFPBAD-UHFFFAOYSA-N 253.305 2.368 30 40 CEEB COCCn1nc(Cc2ccccc2Cl)c(C#N)c1N 225837809 TWERMVYICODFQO-UHFFFAOYSA-N 290.754 2.228 30 40 CEEB C=CCNC(=O)c1ccc(N(C)Cc2ccccn2)nc1 91456374 QJCOPNLOXOYBMU-UHFFFAOYSA-N 282.347 2.029 30 40 CEEB Cc1cn(CC(=O)N(C)CCC#N)c2ccccc12 69869881 DFBUWEZGLMBXLP-UHFFFAOYSA-N 255.321 2.322 30 40 CEEB C=CCO[C@@H]1C[C@H]2C[C@H]1N(Cc1nccs1)C2 253373109 HRMXYFDHDDXPAJ-IJLUTSLNSA-N 250.367 2.309 30 40 CEEB N#Cc1cccnc1N1CCC[C@@H](COc2ncccn2)C1 1776000892 OQPOQVXBSMFXQY-CYBMUJFWSA-N 295.346 2.039 30 40 CEEB COCCCN1CCCN(Cc2ccc(C#N)cc2)CC1 51180999 ZNVMXSJRZSFCHD-UHFFFAOYSA-N 287.407 2.102 30 40 CEEB C[C@@H](NCCS(=O)(=O)c1ccc(C#N)cc1)C(C)(C)C 81513408 PMGYPEFHMMTLPS-GFCCVEGCSA-N 294.420 2.356 30 40 CEEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CC1 13727843 WJWINGQPMZTBDJ-UHFFFAOYSA-N 297.383 2.485 30 40 CEEB C=C(C)CNC(=S)N1CCN(Cc2ccccc2)CC1 19690549 XHIZPRCRTMWSTB-UHFFFAOYSA-N 289.448 2.255 30 40 CEEB Nc1nonc1/N=C/c1c(O)ccc2ccccc12 1439621 KXBJUFNADYAYCO-VIZOYTHASA-N 254.249 2.261 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2F)cc1 3245040 PHVFAYUXNWAWMG-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB C=CCOCC(OCC=C)(OCC=C)OCC=C 34371440 PLMJVWIXXMSEEK-UHFFFAOYSA-N 254.326 2.451 30 40 CEEB CCN1C(=O)/C(=N/Nc2ccccc2F)SC1=S 103469273 HCYXHLVLQNMCCG-ZROIWOOFSA-N 283.353 2.431 30 40 CEEB C=CCc1cc(C(=O)N(C)OC)cc(OC)c1OC 36392112 NJEREMYVRCTSFK-UHFFFAOYSA-N 265.309 2.066 30 40 CEEB Cc1csc(N2CCN(c3ncccc3C#N)CC2)n1 29585774 UZLWLSSNNLXMQQ-UHFFFAOYSA-N 285.376 2.045 30 40 CEEB CCCNC(=O)[C@@H](C#N)C(=O)c1cccc2c1ccn2C 102734764 QJQZFCSKFDUDKG-ZDUSSCGKSA-N 283.331 2.027 30 40 CEEB CCc1nnc(Nc2c[nH]nc2C)c(C#N)c1CC 95411936 VWRNKDZFVLZRHM-UHFFFAOYSA-N 256.313 2.248 30 40 CEEB FC(F)(F)c1nnc(S)n1/N=C/c1ccco1 5635819 CUCRXHVDUNMCLR-UUILKARUSA-N 262.216 2.061 30 40 CEEB CC[C@@H](C)N(C)CCN/C(N)=N/c1ccc(F)cc1 71847272 JNIIBHVETAIOTN-LLVKDONJSA-N 266.364 2.092 30 40 CEEB CCOc1cc(/C=N/Nc2n[nH]c(=S)[nH]2)ccc1O 8254224 VAHXJEJQFPBFNY-WUXMJOGZSA-N 279.325 2.018 30 40 CEEB CCCC/N=C(/NCCOC)NCCOc1ccccc1 72271818 QGJWVHFSZYTDAW-UHFFFAOYSA-N 293.411 2.047 30 40 CEEB C=CCN1CCC(N[C@H]2C[C@@H](OCC)C2(C)C)CC1 95987887 FMDJZRGKMDSRMV-LSDHHAIUSA-N 266.429 2.430 30 40 CEEB CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)CC#N 83264720 AFOBTHPZYTZXOH-SNVBAGLBSA-N 252.314 2.259 30 40 CEEB C=CCNC(=O)Nc1cccc(COCCOC)c1 47589970 RWXQLJXQXPQLAS-UHFFFAOYSA-N 264.325 2.157 30 40 CEEB C#CC(CC)(CC)NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 13320908 YBUUGWVKKIRGCR-XQHKEYJVSA-N 277.364 2.042 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OC)cc1 5557201 UJIHCJJFQCEQGV-MDWZMJQESA-N 262.338 2.394 30 40 CEEB COc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCCC2)cc1 103502414 CDPRRUSRDBFWJC-CQSZACIVSA-N 286.331 2.030 30 40 CEEB N#Cc1ccc([C@H](N)[C@@H](N)c2ccc(C#N)cc2)cc1 22859769 MESREGXFTNLKRB-HOTGVXAUSA-N 262.316 2.130 30 40 CEEB C=CCNC(=O)c1nc(Cc2c[nH]c3ccccc23)no1 12410010 JFHUPQPWISEGEY-UHFFFAOYSA-N 282.303 2.058 30 40 CEEB C/C(=N\OCC(=O)O)c1ccc(Br)cc1 4855020 BOTANDJAMXYSED-KPKJPENVSA-N 272.098 2.274 30 40 CEEB COc1cc2cc(/C(N)=N/O)sc2cc1OC 6017935 IPDSUEANXZXVLV-UHFFFAOYSA-N 252.295 2.013 30 40 CEEB Cc1ccc2[nH]c(C)c(CC(=O)n3ncc(C#N)c3N)c2c1 65549029 VRKAKSXBXDRBDY-UHFFFAOYSA-N 293.330 2.318 30 40 CEEB C=CCNC(=O)[C@H](C)Sc1nnc(C2CC2)n1C1CC1 8250340 SRSFXRUZGLYBRJ-VIFPVBQESA-N 292.408 2.273 30 40 CEEB C/C(C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)=C\c1ccco1 409407567 MQOZKIBDEWYUNC-ZQKWKZFZSA-N 296.326 2.476 30 40 CEEB C=C(Br)CNC(=O)N1CCO[C@@](C)(CC)C1 195574766 XEFPFBOKXGTFGM-NSHDSACASA-N 291.189 2.106 30 40 CEEB CCCCNC(=S)N/N=C/c1ccccc1F 8692130 IRLFCKFNNDZJQF-OQLLNIDSSA-N 253.346 2.424 30 40 CEEB OCCOC(F)(F)[C@H](F)OC(F)(F)C(F)(F)F 139951060 BZCFDUZNFMLFAY-GSVOUGTGSA-N 278.095 2.055 30 40 CEEB Cc1ccc(/C(=N\N=C(N)N)c2ccccc2)cc1 17325172 ONEBAEZEDQNYBO-JXAWBTAJSA-N 252.321 2.021 30 40 CEEB CN(C)c1ncccc1C(=O)Nc1ccc(C#N)cc1 31673604 JQFQRWQADYDJRQ-UHFFFAOYSA-N 266.304 2.272 30 40 CEEB C[C@H]1CN(CCC(=O)Nc2sccc2C#N)[C@H](C)CO1 40501456 INEOJYWVNZWDAC-MNOVXSKESA-N 293.392 2.058 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)N[C@@H]1C[C@@H]1C 78441180 DOELFYMQGBRKQU-SMDDNHRTSA-N 260.312 2.379 30 40 CEEB C=CCOC(=O)[C@H](N)Cc1ccc(OC(C)(C)C)cc1 2244336 IRMUWTPTTKGXCA-CQSZACIVSA-N 277.364 2.463 30 40 CEEB O/N=C1/CCCc2c1nc(-c1ccc(F)cc1)n2O 101446841 ADFKMGPTFALQBU-YBEGLDIGSA-N 261.256 2.441 30 40 CEEB C[C@@H]1/C(=N\O)C[C@H]2[C@@]3(C)CC[C@@]2([C@@H](C)C(=O)O)C(=O)[C@@H]13 103922965 BJIIFJBQXSBHIQ-CWIREDGNSA-N 279.336 2.179 30 40 CEEB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CCC#N)C2=O 10023475 ONFRBUYQYQRIEA-QMTHXVAHSA-N 263.341 2.037 30 40 CEEB CC[C@H](C)/N=C(/N)NCc1ccccc1N1CCCC1 58213956 MQXZGOPWLYUMHG-ZDUSSCGKSA-N 274.412 2.490 30 40 CEEB COC(=O)c1ccc(-c2ccc(CNCC#N)o2)cc1 22076874 DDHHUWKHYKMZRA-UHFFFAOYSA-N 270.288 2.346 30 40 CEEB N#C[C@]12CCCC[C@@H]1C[C@H]1CCCC[C@@]1(C#N)N2N 102673288 DJHOEOZXGCGNIG-TUVASFSCSA-N 258.369 2.471 30 40 CEEB CCc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2 13510390 AVRDXMVJFNIRBC-UHFFFAOYSA-N 289.379 2.161 30 40 CEEB CNC(=S)N/N=C(\C)c1ccc(OC(F)F)cc1 5163603 GSDFALWZQWQOJI-VIZOYTHASA-N 273.308 2.106 30 40 CEEB CSC(N=CN(C)C)=NN=Cc1cccs1 263605820 QEZFOERBFFMZGZ-UHFFFAOYSA-N 254.384 2.391 30 40 CEEB C[C@@H](OCC(F)(F)F)C(=O)Nc1cccc(C#N)c1 19847211 JAKZAXLPANAGBV-MRVPVSSYSA-N 272.226 2.464 30 40 CEEB C=CCNC(=O)NCc1ccc(Br)cc1 78604466 BABDSEYKRWKTOE-UHFFFAOYSA-N 269.142 2.434 30 40 CEEB C=CCCC(=O)N1CC[C@H](Oc2ncc(Cl)cn2)C1 575605060 GOKAULVAGFDXSG-NSHDSACASA-N 281.743 2.076 30 40 CEEB CC[C@@H](C#N)NCc1cccc(CN[C@@H](C#N)CC)c1 16958876 FBQZCYJHMOCMDJ-IYBDPMFKSA-N 270.380 2.470 30 40 CEEB C[C@@H](CCOc1ccccc1)C(=O)NC1(C#N)CC1 73095204 ZVDZHPPIGZAVSL-LBPRGKRZSA-N 258.321 2.264 30 40 CEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccs1)[C@@H]1C=C[C@@H]2C12CC2 100482511 SUBXVCSFGGVOCV-CLUBLANCSA-N 298.367 2.279 30 40 CEEB CCOC(=O)C[N+](C)(C)[C@@H](C#N)[C@@H](C)c1ccccc1 1610941 CYYCSBUIYCSPJR-ZFWWWQNUSA-N 275.372 2.322 30 40 CEEB Cc1ccc2c(c1)/C(=N/Nc1nc(C)cc(C)n1)C(=O)N2C 105921448 STWKLCMAWFNDNX-RGEXLXHISA-N 295.346 2.194 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2cccc(Cl)c2)n1 6982293 FSKXAQZLCJJTHC-VGOFMYFVSA-N 262.700 2.178 30 40 CEEB CCOc1ccc2c(c1)C(=O)/C(=C\NCCOC)S2 100233040 SWPNDHDATDSLSD-UKTHLTGXSA-N 279.361 2.451 30 40 CEEB Cc1nnc(C)n1/N=C/c1ccccc1OC(F)F 2791395 YSPSYFMBGMUQFV-VIZOYTHASA-N 266.251 2.379 30 40 CEEB C=C[C@H](C)NC(=O)N(C)C[C@@H](C)c1nccs1 96010050 CKQKJFAQKSQZKU-ZJUUUORDSA-N 253.371 2.463 30 40 CEEB CC(=O)C[n+]1cc(-c2ccc(C)cc2)n2c1CCC2 17206793 XJTAWCRHNGGYKU-UHFFFAOYSA-N 255.341 2.286 30 40 CEEB Cn1cc([C@H]2CCCN2c2ccc(C#N)cn2)cn1 69972104 SBMFUVPYLAYWTR-CYBMUJFWSA-N 253.309 2.028 30 40 CEEB N#Cc1ccc(N2CCc3ccc([N+](=O)[O-])cc3C2)cn1 97227573 HBKCSBLYJQYQCS-UHFFFAOYSA-N 280.287 2.424 30 40 CEEB NC(=O)COc1cccc(/C=N\c2ccc([N+](=O)[O-])cc2)c1 409226564 UPXJOKKWYMHICU-MFOYZWKCSA-N 299.286 2.210 30 40 CEEB C=CCc1cc(C)cc(OC)c1OCc1ncnn1C 195572966 JKWPBSXTJYNZBX-UHFFFAOYSA-N 273.336 2.440 30 40 CEEB C=CCNC(=O)[C@H](C)N1C(=O)CCCc2ccccc21 227168755 AXKHVHIZAAWUFP-LBPRGKRZSA-N 272.348 2.047 30 40 CEEB COc1ccc([C@@H](O)CNc2cc(C#N)ccn2)cc1 330032422 MURMCSKIVPJHFD-AWEZNQCLSA-N 269.304 2.107 30 40 CEEB Cc1cc(S(=O)(=O)/N=C(\O)c2ccoc2)c(C)o1 96494224 ZBBOCKHAPBFMFE-UHFFFAOYSA-N 269.278 2.183 30 40 CEEB Cc1ccc(/C=C/C(O)=N/S(=O)(=O)Cc2ccon2)o1 96446472 AZUAHHZOSLAIJA-SNAWJCMRSA-N 296.304 2.076 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1 96420364 OZFVEZJKNIRFDJ-RRFJBIMHSA-N 284.359 2.368 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccc(F)c1 96184344 KIQIQGZGHYYBGF-JKSUJKDBSA-N 288.366 2.229 30 40 CEEB CC(C)OCCN(C)c1nc2ccccn2c1C#N 96501143 OUTMUKCQKXYVQT-UHFFFAOYSA-N 258.325 2.067 30 40 CEEB O=C(NCC#Cc1ccccc1)NOCc1ccccc1 32809205 VPRQFJYNSMBUGP-UHFFFAOYSA-N 280.327 2.469 30 40 CEEB CN(C)C(=O)OCCSc1ccccc1C#N 97164253 BDDAIBKQZLATHZ-UHFFFAOYSA-N 250.323 2.349 30 40 CEEB C=CC[C@@H]1S/C(=N\N=C/c2ccc(OC)cc2)NC1=O 5010267 GTUMAYGPUXCXJV-ZENNRRHLSA-N 289.360 2.193 30 40 CEEB C=CCSc1nnc(/N=C(\O)C2=COCCO2)s1 13009748 GPTNWPNFKKFWBU-UHFFFAOYSA-N 285.350 2.292 30 40 CEEB CC1(C)OB(C2=N[C@@H]([C@H]3CCCCO3)N=C2)OC1(C)C 584578823 NZNPITNHSIZLDS-PWSUYJOCSA-N 278.161 2.038 30 40 CEEB C/C(=N\Nc1ccc(C(=O)O)cc1)c1csc(N)n1 53887144 KIHTXCCKRZDXFQ-VIZOYTHASA-N 276.321 2.260 30 40 CEEB Cc1cccc[n+]1CC(=O)[C@H](C#N)c1ccccc1 3268599 YVUCRLGDPDSHEE-OAHLLOKOSA-N 251.309 2.159 30 40 CEEB CS(=O)(=O)c1ccc(Oc2ncccc2C#N)cc1 35055581 UZBZHHIGHSBURF-UHFFFAOYSA-N 274.301 2.149 30 40 CEEB Cc1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1 1835798 VBTFGIQUKLHKMU-UHFFFAOYSA-N 280.303 2.272 30 40 CEEB CC(C)c1nc2c(n1C)CCN(c1ncccc1C#N)C2 69512682 SVTHALMRCMRKAL-UHFFFAOYSA-N 281.363 2.373 30 40 CEEB C#CCn1cc(CN(C)Cc2cnc3ccc(C)cn23)cn1 92039569 LPHLPOCKIVDAPG-UHFFFAOYSA-N 293.374 2.104 30 40 CEEB C=CCC[C@H](O)CN1CCC2(CC1)OCC(C)(C)CO2 95966199 NNONKGVBFAUGBN-AWEZNQCLSA-N 283.412 2.179 30 40 CEEB N#Cc1cncc(N2CC[C@@]3(CCc4ccccc4O3)C2)n1 514595324 JBJOCHVAMJQUFE-KRWDZBQOSA-N 292.342 2.322 30 40 CEEB CCC(CC)S(=O)(=O)/N=C(\O)c1cc(C)nn1CC 73837959 ZTOCPMUZQRSRAA-UHFFFAOYSA-N 287.385 2.034 30 40 CEEB C[C@@H](CCc1ccccc1F)/C(O)=N/S(C)(=O)=O 76758594 DCALLJZQXNAKDK-VIFPVBQESA-N 273.329 2.311 30 40 CEEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1ccccn1 223752649 OOXCVRUXZVPGOZ-UHFFFAOYSA-N 274.230 2.128 30 40 CEEB CCC/C(=N/NC(=S)N(C)C)c1ccccn1 5781362 PVIGQOLQAOJURN-KAMYIIQDSA-N 250.371 2.022 30 40 CEEB C[C@@H]1CCCN(C(=O)CSc2ncccc2C#N)C1 7051649 WJONEQQOZPWAJF-LLVKDONJSA-N 275.377 2.304 30 40 CEEB N#CCN1CCN(Cc2c(F)cccc2Cl)CC1 52712207 JAVLANUODCNTGO-UHFFFAOYSA-N 267.735 2.120 30 40 CEEB CCCN(CC(=O)NCCC#N)[C@H]1CCc2ccccc2C1 58173057 WOMFCJCZWVOKLN-KRWDZBQOSA-N 299.418 2.286 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 58265319 CALPVYJTJTXJLU-CHWSQXEVSA-N 285.347 2.334 30 40 CEEB N#CCN(CC(N)=O)Cc1cccc(Oc2ccccc2)c1 58264787 FEYDYNXUVCNLIT-UHFFFAOYSA-N 295.342 2.290 30 40 CEEB N#CC1(NC(=O)Cn2c(C3CC3)nc3ccccc32)CC1 89873317 DWBHMYQURFWQER-UHFFFAOYSA-N 280.331 2.086 30 40 CEEB O=C1Nc2ccccc2/C1=N/c1cc([N+](=O)[O-])ccc1O 19618629 WBMCMAGPNXPTFW-UHFFFAOYSA-N 283.243 2.373 30 40 CEEB CC(C)C[C@@H](CO)NC(=O)N[C@@H](C)c1cccc(C#N)c1 95424877 NQJZBPQTOAEMMA-WFASDCNBSA-N 289.379 2.325 30 40 CEEB N#CCSc1nc(N)c2c3c(sc2n1)CCC3 4561535 YEHSOYGRGYYEKF-UHFFFAOYSA-N 262.363 2.378 30 40 CEEB C[C@H](CCc1cccc(F)c1)N1CCN(CC#N)CC1 97084357 LDMVAPQOKYSEJI-CQSZACIVSA-N 275.371 2.288 30 40 CEEB CCc1nc(C#N)c(NCC(=O)Nc2ccc(C)cc2)o1 35673090 ZNTOYSALNNKLIO-UHFFFAOYSA-N 284.319 2.468 30 40 CEEB CC(C)(C)OC(=O)N1CCN(c2cccc(C#N)n2)CC1 95829286 RHAKDMVNJLPYCZ-UHFFFAOYSA-N 288.351 2.010 30 40 CEEB CCOC(=O)[C@@H]1C/C(=N\O)c2ccc(OC)c(OC)c2C1 17063954 KTUMPXMEEQLUPT-WWKXRVGISA-N 293.319 2.008 30 40 CEEB CNC(=O)c1ccsc1NC(=O)c1ccc(C#N)cc1 4275805 BCKILFVGKMGAMP-UHFFFAOYSA-N 285.328 2.232 30 40 CEEB CCCCN/C(O)=N/S(=O)(=O)c1ccc2c(c1)CCC2 40116180 USDWPJATTJXJAK-UHFFFAOYSA-N 296.392 2.168 30 40 CEEB O=S(=O)(/N=C(\O)c1ccc[nH]1)c1ccccc1Cl 264395 CFJZMADAGPVECG-UHFFFAOYSA-N 284.724 2.362 30 40 CEEB C[C@H](Nc1ncnc2c1cnn2C)c1ccc(C#N)cc1 37502132 KXFLJEQFLWTWPG-JTQLQIEISA-N 278.319 2.408 30 40 CEEB CC(=O)Nc1c(C#N)cnn1-c1ccccc1Cl 1576816 WVAYYHOBECTWMR-UHFFFAOYSA-N 260.684 2.356 30 40 CEEB C=CCNC(=S)N/N=C/c1ccccc1Cl 1799687 AQOSJGSRDFCSFV-RIYZIHGNSA-N 253.758 2.324 30 40 CEEB COc1ccccc1NC(=S)N/N=C/c1cccnc1 3289426 VWVDVNYBXMEABT-MHWRWJLKSA-N 286.360 2.411 30 40 CEEB C=CCNC(=O)Cc1csc(-c2ccccn2)n1 27767734 WBXQCDLEYJZCLP-UHFFFAOYSA-N 259.334 2.050 30 40 CEEB CNC(=S)N/N=C(C)\C=N/Nc1cccc(Cl)c1 104191936 RLEKRCVUQIDIIF-UOUVAZQYSA-N 283.788 2.208 30 40 CEEB O=C1Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccco1 104237971 VOFBMGGACRNACF-XFFZJAGNSA-N 299.242 2.319 30 40 CEEB N#CCCN(CCC#N)C(=O)c1ccc2c(c1)CCC2 67677044 KRZFCHNTRSUGBK-UHFFFAOYSA-N 267.332 2.445 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@H](C)C1CCCCC1 71892406 SVFXJFQDUNNIEP-CMPLNLGQSA-N 250.342 2.048 30 40 CEEB CCOc1ncccc1NC(=O)CNc1ccc(C#N)cc1 69653949 YVADKVGXNVXKPH-UHFFFAOYSA-N 296.330 2.403 30 40 CEEB N#CC1(NC(=O)CCSc2ccccn2)CCC1 87199027 JSMCOLSADKEHKX-UHFFFAOYSA-N 261.350 2.126 30 40 CEEB CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)C2(C#N)C#N)cc1 218344367 TTWLAMCXDAYKJO-KBPBESRZSA-N 288.372 2.183 30 40 CEEB C=C(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 199820170 CBROZFIYDWKBBH-SNVBAGLBSA-N 257.330 2.409 30 40 CEEB C#CC[C@@H](C)NC(=O)NC[C@@H](O)c1cc(C)cc(C)c1 252484770 GHBRYYHZGCEROS-UKRRQHHQSA-N 274.364 2.048 30 40 CEEB CNC(=S)N/N=C(\C)c1ccc(SC)cc1 58628502 UGCMMDSGADNCIT-MDWZMJQESA-N 253.396 2.226 30 40 CEEB Cc1cs/c(=N\N=C\c2ccccc2Cl)n1N 4482817 CRSGUWGGILSBCQ-IGANGESJSA-N 266.757 2.160 30 40 CEEB CC1=CC(C)(C)N2C(=O)/C(=N\N)c3cc(C)cc1c32 13687457 FPLDJHCJHFWVHD-ATVHPVEESA-N 255.321 2.200 30 40 CEEB COc1cc2ccc(=O)oc2cc1OC[C@@H]1OC1(C)C 14488198 FMXSCHCLGOEVNM-ZDUSSCGKSA-N 276.288 2.358 30 40 CEEB biogenic,in-vitro C[C@H](NCCOc1cccc(C#N)c1)[C@H]1CCCOC1 390833738 MCRBJJWIGHGDAU-ZFWWWQNUSA-N 274.364 2.342 30 40 CEEB COc1ccc(/C(=N/N)C2C(=O)c3ccccc3C2=O)cc1 100338116 GIBSJGBXFXOGKP-CYVLTUHYSA-N 294.310 2.053 30 40 CEEB COc1ccc(N2CCN(C(C)(C)C#N)CC2)cc1 20387125 PQKQMOTXIJBOFB-UHFFFAOYSA-N 259.353 2.119 30 40 CEEB CO[C@@H](C#N)C(O)(c1ccccc1)c1ccccc1 1715852 AIQLXHGEXKEIGQ-HNNXBMFYSA-N 253.301 2.461 30 40 CEEB C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1CCC(=O)O[C@]21C 4962897 FZYIWDQVFMUXPW-ZVSUEUGTSA-N 264.321 2.226 30 40 CEEB COc1ccc2oc(C)c(C(=O)N(CC#N)CC#N)c2c1 58195866 AJPRPKQOTOVMOU-UHFFFAOYSA-N 283.287 2.239 30 40 CEEB CCCCO/C=C/C#C[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C 6310640 MBUQRHNOWHNVIX-UTHBRXQESA-N 265.397 2.411 30 40 CEEB CC(C)[C@@](C)(O)CNc1ccc([N+](=O)[O-])cc1C#N 71894582 TVWNGHURAJDEMQ-ZDUSSCGKSA-N 263.297 2.285 30 40 CEEB CCN(Cc1cc(C#N)ccc1OC)C(C)(C)CO 97096340 XYEZFWNGGZIVSR-UHFFFAOYSA-N 262.353 2.160 30 40 CEEB CCc1nnc(S)n1/N=C/c1ccc(C)c(OC)c1 408868265 PDAMFRQFYXUKBX-RIYZIHGNSA-N 276.365 2.328 30 40 CEEB CCCc1nn(Cc2ccccc2F)c(N)c1C#N 225840782 YAADAXZQQYDLCM-UHFFFAOYSA-N 258.300 2.477 30 40 CEEB CCOc1ccc([C@H]2C[C@@H]2N=C(N(C)C)N(C)C)cc1 195549126 BXLAQZSEUARMLQ-CABCVRRESA-N 275.396 2.420 30 40 CEEB N#C[C@H](Cc1ccc(Br)cc1F)C(=O)O 585656300 AFJAMCOSCXBXPY-ZETCQYMHSA-N 272.073 2.355 30 40 CEEB C[C@]1(CO)CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1 97145274 PQIYDEWYHZWWJE-AWEZNQCLSA-N 275.308 2.065 30 40 CEEB C/C(=N/NC(N)=S)c1ccc2cc3c(cc2c1)OCO3 16951404 XXCYKFVNTVMFMC-PXNMLYILSA-N 287.344 2.126 30 40 CEEB COc1ccc(-c2nnc(C3=C(O)CCC3=O)o2)cc1 1775967776 CQNPYNXEZBRZSN-UHFFFAOYSA-N 272.260 2.377 30 40 CEEB C=CCN(CC=C)C(=O)c1ccc(N2CCNC2=O)cc1 40479948 HSGCGWWHYDNAFM-UHFFFAOYSA-N 285.347 2.030 30 40 CEEB O=[N+]([O-])c1ccccc1/C=N/NC1=NCCCCC1 3174121 UQJDTXOFOMENHO-XNTDXEJSSA-N 260.297 2.491 30 40 CEEB C[C@@H]1CN(CCCOc2ccc(C#N)cc2)CCO1 34673976 NPMRRYMHXSLTGQ-CYBMUJFWSA-N 260.337 2.048 30 40 CEEB N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1 6565597 DREKCZAHIOCNKI-UHFFFAOYSA-N 270.679 2.021 30 40 CEEB CN(Cc1cccc(C#N)c1)C(=O)c1ccncc1 25100094 ZSKXMFHGMCZAAJ-UHFFFAOYSA-N 251.289 2.225 30 40 CEEB C/N=C(/N)NC[C@H](c1cccc(Cl)c1)N1CCCC1 58184951 UUMNGRIHEQRTJD-CYBMUJFWSA-N 280.803 2.011 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2ccccc2OC(F)F)n1 12600553 SQJJUUKBMVFWLL-FRKPEAEDSA-N 294.261 2.126 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[n+]1cc[nH]c1)C2 100957885 LTZFOOADLRHJGF-ZOWXZIJZSA-O 263.361 2.060 30 40 CEEB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CCC#N)C1=O 12878431 AJFDTGBXTWWXGM-INIZCTEOSA-N 285.347 2.393 30 40 CEEB COc1ccc(C[C@@H](C)C(=O)NC(C)(C)C#N)cc1OC 97237090 FZYJWBRVORRIJO-LLVKDONJSA-N 290.363 2.301 30 40 CEEB C[C@@H](CC#N)N1CCN(C(=O)c2ccc(F)cc2F)CC1 65625979 WCFXHIYWJVIHMP-NSHDSACASA-N 293.317 2.025 30 40 CEEB C=C(C)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 16623737 OEFMFDJGJSJYDD-OAHLLOKOSA-N 258.321 2.338 30 40 CEEB C=CCNC(=O)c1ccc(NCc2ccc(C)nc2)nc1 75610818 OKRALDJLUWJJBJ-UHFFFAOYSA-N 282.347 2.313 30 40 CEEB Nc1nc2ccccc2n1/N=C/c1cc([N+](=O)[O-])ccc1O 32510096 WFOIPZRDBVLSMH-LZYBPNLTSA-N 297.274 2.115 30 40 CEEB Cc1ncsc1/C=C1\CCc2c(cnn2C)C1=O 78693668 NBCAYVNVOXLRTI-WEVVVXLNSA-N 259.334 2.398 30 40 CEEB C=CCNC(=O)CCc1nc(-c2cccc(F)c2)no1 225798350 AUEFMHMHQGAVAA-UHFFFAOYSA-N 275.283 2.111 30 40 CEEB Cc1cnc(C(=O)Nc2sc3c(c2C#N)CCC3)cn1 40457573 UTRFDZQFAUSFOZ-UHFFFAOYSA-N 284.344 2.459 30 40 CEEB C=C(Cl)C[S@@](=O)Cc1cccc(C(=O)N(C)C)c1 95957227 AEEKMFUGDCKSRG-SFHVURJKSA-N 285.796 2.390 30 40 CEEB N#Cc1cccc(NC(=O)CSc2ncccn2)c1 3344016 KXNQDMRTYBNGRY-UHFFFAOYSA-N 270.317 2.079 30 40 CEEB CCOC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1 5828431 CXPKQEMUHZDENZ-JTQLQIEISA-N 251.669 2.079 30 40 CEEB Cn1ncc2c1CCC[C@H]2NC(=O)Nc1ccc(C#N)cc1 31662108 RBRXMLIWEZLDGP-CQSZACIVSA-N 295.346 2.491 30 40 CEEB COc1cccc(C2=N/C(=N/Nc3ccccc3)C(=O)O2)c1 12371541 SGCCGXZKCMHBNS-XMHGGMMESA-N 295.298 2.424 30 40 CEEB COc1ccnc(N/N=C2\C(O)=Nc3c(C)cccc32)n1 46097187 LLHAZXFKDRANKN-UHFFFAOYSA-N 283.291 2.211 30 40 CEEB C=C(Br)CSc1n[nH]c(=O)n1CCCC 48833986 OKSDREVUJZHJNR-UHFFFAOYSA-N 292.202 2.372 30 40 CEEB COc1ccc(C(=O)O/N=C(\N)c2ccc(C)cc2)cc1 4682078 WQGRPPNJKGTOHK-UHFFFAOYSA-N 284.315 2.481 30 40 CEEB C=CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1 5781742 OMFKIZFFLMXWCJ-YOLTYTDCSA-N 289.360 2.238 30 40 CEEB CCOc1cccc(COC(=O)c2cc(C#N)cn2C)n1 89269990 VMYRMTMGVJNOPJ-UHFFFAOYSA-N 285.303 2.047 30 40 CEEB CC(=O)/C=N/Nc1ccc(Br)cc1[N+](=O)[O-] 16124824 UHWFZMCTMUTLBY-VZUCSPMQSA-N 286.085 2.344 30 40 CEEB C=CCNC(=O)Nc1ccc(-n2ccc(C)n2)cc1 225485248 OSJLUTFGNHYTJV-UHFFFAOYSA-N 256.309 2.488 30 40 CEEB C[C@H]1C[C@@H](CC/N=C(\N)N2CCCCCC2)CCO1 195559390 CKOMUQSZIGCKFK-KBPBESRZSA-N 267.417 2.382 30 40 CEEB C#Cc1cccc(NC(=O)N2CCN(C)[C@@H](C)[C@@H]2C)c1 95467043 MKRMPDRSBFTRLS-STQMWFEESA-N 271.364 2.224 30 40 CEEB Oc1ccccc1C=NNC(=S)NCc1ccccc1 254843605 CYPUVZPNMVFDRN-UHFFFAOYSA-N 285.372 2.390 30 40 CEEB N#CCc1cccc(C(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)O)c1 262795534 ABQYFWZQFNKYKO-RRFJBIMHSA-N 298.342 2.078 30 40 CEEB Cc1cc(=O)c2cc(NC(=O)c3cc(C#N)c[nH]3)ccc2[nH]1 390835501 OUNAVVYQUAZYJB-UHFFFAOYSA-N 292.298 2.289 30 40 CEEB N#C[C@]1(NC(=O)[C@@H]2Cc3ccccc3S2)CCSC1 78597167 MJCRGNBMCLGTTQ-GXTWGEPZSA-N 290.413 2.219 30 40 CEEB Cc1ccc(F)c(OCC(=O)N[C@](C)(C#N)C2CC2)c1 78056750 WXDIETXTEZOKFT-OAHLLOKOSA-N 276.311 2.321 30 40 CEEB C=C(C)CSc1nnc(-c2ccccc2F)n1N 16756218 KRLVXXYWKNMZRF-UHFFFAOYSA-N 264.329 2.466 30 40 CEEB COC(=O)C(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1 1616291 ZNAQINFARHONRK-SSDOTTSWSA-N 272.087 2.343 30 40 CEEB C#CC(CC)(CC)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 102361427 YBUUGWVKKIRGCR-RVMXOQNASA-N 277.364 2.042 30 40 CEEB CN(C)C1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)C1 1565546005 UAYRTCAHASPEGZ-UHFFFAOYSA-N 289.423 2.403 30 40 CEEB C=C(C)Cn1c(CN2CCOCC2)nc2ccccc21 21175835 DBCLATZGAWHRAR-UHFFFAOYSA-N 271.364 2.445 30 40 CEEB Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C#N 21541953 VTWWGUAKPKEAQY-JTQLQIEISA-N 259.338 2.283 30 40 CEEB N#Cc1ncn(Cc2csc(-c3ccc(F)cc3)n2)n1 21914468 KAJYUDRMEIFUJH-UHFFFAOYSA-N 285.307 2.461 30 40 CEEB N#Cc1ccsc1N1CC[C@H](Sc2ncc[nH]2)C1=O 79051004 IPLCHJLQIAQDIL-VIFPVBQESA-N 290.373 2.240 30 40 CEEB Cc1cc(NC(=O)COc2ccccc2)n(CCC#N)n1 54537864 FCNYNRNNWRKYRX-UHFFFAOYSA-N 284.319 2.123 30 40 CEEB C[C@H](C#N)CN(C)C(=O)[C@@H]1Cc2cc(Cl)ccc2O1 57309163 BWVPJMUKXYHZIV-RNCFNFMXSA-N 278.739 2.262 30 40 CEEB C=CCCC(=O)N1CCC2(CC1)CC(N(C)C)C2 108524767 XVOZGKGSCRYGDX-UHFFFAOYSA-N 250.386 2.285 30 40 CEEB Cc1csc(C2=C(N)N(Cc3cccs3)CC2=O)n1 13691020 JWSOUCSLQSXPAG-UHFFFAOYSA-N 291.401 2.225 30 40 CEEB CCn1ncc(C(=O)/C=C/c2cn(C)nc2C)c1C 6490058 YMHRSKUHBWRMQM-VOTSOKGWSA-N 258.325 2.149 30 40 CEEB CN(CCCSCC#N)C[C@@H]1COc2ccccc2O1 76091765 FBBBDPZAPGSQRW-CYBMUJFWSA-N 292.404 2.405 30 40 CEEB C/C(=N/NC(N)=S)C(=S)Nc1ccc(Cl)cc1 68572206 KRRORSXKLVEQHU-NSIKDUERSA-N 286.813 2.288 30 40 CEEB C#CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)OC 39045105 WKSGTEJRMLXGEG-UHFFFAOYSA-N 281.695 2.097 30 40 CEEB C[C@H]1CCCC[C@H]1OCCn1cnc(C#N)c1C#N 125952012 BPNWLVYLNOTHJT-SMDDNHRTSA-N 258.325 2.222 30 40 CEEB CCn1nc(C)cc1NC(=O)c1cccc(C#N)c1 32609635 JBJBZFQBVUJJSS-UHFFFAOYSA-N 254.293 2.335 30 40 CEEB CC/N=C(\NCC)NCc1ncc(-c2ccccc2)cn1 185498520 LWBARMINHVHDFY-UHFFFAOYSA-N 283.379 2.219 30 40 CEEB CC(C)(C)OC(=O)CCSc1ccc(C#N)nn1 225646555 OAJUJKXNFZQGTA-UHFFFAOYSA-N 265.338 2.172 30 40 CEEB Cc1nc2c(Nc3cccc(C#N)c3)ncnc2[nH]1 46087809 LJJZXTWGHXSQOW-UHFFFAOYSA-N 250.265 2.277 30 40 CEEB C#CCn1c(=O)ccc2ccc(Br)cc21 85398482 ORUVOIKPCNFGSM-UHFFFAOYSA-N 262.106 2.397 30 40 CEEB N#Cc1c(F)cccc1N1CCN(c2ccc(N)nc2)CC1 69653363 AOMGHJVZBATQCC-UHFFFAOYSA-N 297.337 2.001 30 40 CEEB N#Cc1c(F)cccc1NCCNc1ncccn1 58405455 ZJSUNOCNOMCOCW-UHFFFAOYSA-N 257.272 2.011 30 40 CEEB N#Cc1ccc(C(F)(F)F)nc1-n1cc([N+](=O)[O-])cn1 93327076 OBTRBFOQGWQJKX-UHFFFAOYSA-N 283.169 2.066 30 40 CEEB C#CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 118667854 KAWJOFVUDUOOPJ-UHFFFAOYSA-N 297.355 2.025 30 40 CEEB in-vitro CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[n+]1cc[nH]c1)C2 5024573 LTZFOOADLRHJGF-SLEUVZQESA-O 263.361 2.060 30 40 CEEB N#Cc1c(N2CCOCC2)nc2c(c1C#N)CCCCCC2 15108220 BELWNYBECNBGOX-UHFFFAOYSA-N 296.374 2.321 30 40 CEEB COc1c(Cl)cc(Cl)cc1/C=N/NC(N)=S 5356803 NBFJFLZIOFKEJB-YIXHJXPBSA-N 278.164 2.169 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 13880575 HDTIMHHDYBVFIQ-CHWSQXEVSA-N 254.289 2.238 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)COc1ccccc1F 5859886 SHEPBYYLQBWKCL-AWEZNQCLSA-N 264.300 2.259 30 40 CEEB Cc1cc(C)c(C#N)c(NCc2cnn(C)c2C)n1 230145538 RGWYZISSVFOTRB-UHFFFAOYSA-N 255.325 2.224 30 40 CEEB N#Cc1ccc(-c2cccnc2)nc1SCC(=O)O 377481 JUNQVDMVIPCWQV-UHFFFAOYSA-N 271.301 2.192 30 40 CEEB N#CCn1c(CN2CCCCCC2)nc2ccccc2c1=O 9114401 TUYXTUOHSWJNAK-UHFFFAOYSA-N 296.374 2.296 30 40 CEEB CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccc(Br)cc1 17887689 DWZRJARGFGNJPH-LLVKDONJSA-N 297.104 2.448 30 40 CEEB CC(C)OCC[C@@](C)(C#N)NS(=O)(=O)c1ccccc1 95457704 RMLFFKSXCVVCMG-AWEZNQCLSA-N 296.392 2.062 30 40 CEEB CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 36619628 DGEMCBUMJINHCD-CYBMUJFWSA-N 259.305 2.381 30 40 CEEB C=CCNC(=O)c1cc(C)nc(N2CCCCCC2)n1 72241520 MDZONXFRLXIYIC-UHFFFAOYSA-N 274.368 2.081 30 40 CEEB N#CCc1ccc([N+](=O)[O-])cc1I 84193187 FTDSHKDVHIGCBF-UHFFFAOYSA-N 288.044 2.265 30 40 CEEB C=CCOC1C[C@H]2COC[C@@H](C1)N2C(=O)c1ccoc1C 96252508 GONRZTVPQAJZJK-PBWFPOADSA-N 291.347 2.163 30 40 CEEB COCC1(/C(O)=N/[C@@H]2CCC[C@H](C(=O)N(C)C)C2)CCC1 330032872 SRTCRSQUOHPUTB-QWHCGFSZSA-N 296.411 2.407 30 40 CEEB N#Cc1ccc(F)c(NC(=O)N2CCSCC2)c1 585141301 SEXJAOHRAGMGNN-UHFFFAOYSA-N 265.313 2.278 30 40 CEEB Cc1cccc(OCCC/C(O)=N/S(C)(=O)=O)c1 48479138 UNFJYXBZTCGKPA-UHFFFAOYSA-N 271.338 2.070 30 40 CEEB O=[N+]([O-])c1cc2c(cc1/C=N\N=C/c1ccco1)OCO2 16919154 NVEJCPWPUPYQAE-LRSUZXNRSA-N 287.231 2.370 30 40 CEEB Cc1nc2c(nc1C)C(=O)C1=C(C2=O)[C@@H]2C=C[C@H]1CC2 16952126 QGLROAKDEITONM-AOOOYVTPSA-N 266.300 2.365 30 40 CEEB N#Cc1cccc(N2CCC[C@@H](COc3cnccn3)C2)n1 2298183853 MERHYTGCHDXUOA-CYBMUJFWSA-N 295.346 2.039 30 40 CEEB C[C@H](O)CC(C)(C)CNC(=O)NCc1cccc(C#N)c1 78940403 JLENOAINLBCHTP-LBPRGKRZSA-N 289.379 2.155 30 40 CEEB CS(=O)(=O)CCNc1ccc(C(F)(F)F)cc1C#N 37750887 WUBAUCWTMFPVBK-UHFFFAOYSA-N 292.282 2.034 30 40 CEEB Cc1c(C(=O)/C=C/c2csnn2)nnn1-c1ccccc1 58180217 RATAZYDGKNVWGB-BQYQJAHWSA-N 297.343 2.323 30 40 CEEB C=CCSC/C(O)=N/S(=O)(=O)c1cccc(C#N)c1 48519522 DXGWKLVBZPFZFB-UHFFFAOYSA-N 296.373 2.123 30 40 CEEB CC(=O)Nc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1 49151447 BIXUPRUXYRWMNM-VMPITWQZSA-N 269.304 2.275 30 40 CEEB CN(CCC#N)C(=O)c1csc(-c2ccco2)n1 64025372 KBFQHXRVBHSBSD-UHFFFAOYSA-N 261.306 2.389 30 40 CEEB C=CCNc1nc(C(=O)OCC)nc2ccccc12 4106974 SRLUATGKZXTFRE-UHFFFAOYSA-N 257.293 2.404 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)NC2CC2)n1 5642875 VVDKKLPQHQPKBR-JTQLQIEISA-N 275.377 2.329 30 40 CEEB N#CC1(C#N)[C@H](c2ccccc2Cl)[C@]1(C#N)C(=O)O 15080735 OHTSDMSZBHUTHG-GXFFZTMASA-N 271.663 2.065 30 40 CEEB O=C1COc2ccc(C(=O)/C=C/c3cccnc3)cc2N1 7333649 PBGRCCYAIPYSPH-HWKANZROSA-N 280.283 2.309 30 40 CEEB Cc1cccn2c(=O)cc(COc3ccc(C#N)cc3)nc12 7743739 ZKQPILLBSHCCAB-UHFFFAOYSA-N 291.310 2.454 30 40 CEEB CC1(C)CCCC[C@H]1NCC(=O)N[C@@](C)(C#N)C1CC1 97099841 IGKZGQPBRXEFPR-CJNGLKHVSA-N 277.412 2.353 30 40 CEEB C[C@@H](O)C[C@@H](CN=C(N(C)C)N(C)C)c1ccccc1 97014554 LHVOBVFHUOGYRD-HIFRSBDPSA-N 277.412 2.020 30 40 CEEB CN(Cc1ccncc1)C(=O)c1ccc(C#N)cc1 32906497 JETRXFWAMCUBIZ-UHFFFAOYSA-N 251.289 2.225 30 40 CEEB N#CCC(=O)c1ccc(Br)c([N+](=O)[O-])c1 228972776 CZYKCKNRIKNACT-UHFFFAOYSA-N 269.054 2.454 30 40 CEEB C[C@H](Cc1ccncc1)/N=C(/O)N1CCCO[C@H](C)C1 330215477 MLMSYBQIDQLOCT-CHWSQXEVSA-N 277.368 2.037 30 40 CEEB N#Cc1ccc(NCCCCn2ccccc2=O)cn1 91462760 JDFYZJLTVCGDGI-UHFFFAOYSA-N 268.320 2.007 30 40 CEEB Cc1cncc(/C(O)=N/[C@H](CC(=N)O)C2CCOCC2)c1 330970949 GPXOJKYDCTUYEK-CYBMUJFWSA-N 291.351 2.415 30 40 CEEB N#Cc1ccc(NC[C@H]2COC3(CCCCC3)O2)nc1 96492856 XYZYAOJOXHPKDI-ZDUSSCGKSA-N 273.336 2.441 30 40 CEEB N#CC1CCN(Cc2ccc3c(c2)OCCO3)CC1 57872150 IHNXKBICMNHSMW-UHFFFAOYSA-N 258.321 2.193 30 40 CEEB COc1ccc(/C=C\C(C)=N\C(=S)NC(N)=S)cc1 17314162 UKERCNSJXMCPHG-STGUDAQOSA-N 293.417 2.287 30 40 CEEB C(=N/NCc1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2 1631159 DUUMUKBZZCBXNL-REZTVBANSA-N 298.298 2.268 30 40 CEEB N#Cc1ccc(N2CCN(c3nccs3)CC2)c(F)c1 36886515 SRINXJJMEZHMJK-UHFFFAOYSA-N 288.351 2.480 30 40 CEEB N#CCCNC(=O)CSc1cccc2cccnc12 57469654 NLGVSWKIJDVZCR-UHFFFAOYSA-N 271.345 2.357 30 40 CEEB N#Cc1ccc(CN[C@@H]2CCN(CC(F)(F)F)C2)cc1 57975553 DARLNFGVASWTBM-CYBMUJFWSA-N 283.297 2.284 30 40 CEEB CC(/C=C/c1ccccc1)=N/N=C1/NC(=O)CS1 12843774 SUTJHZWXZDHUFT-XDOICYCNSA-N 259.334 2.295 30 40 CEEB CC(C)OCCC(=O)N[C@H](C#N)c1ccccc1F 71889073 CSUZEFZODFOJHK-CYBMUJFWSA-N 264.300 2.322 30 40 CEEB C=CCN(CC=C)C(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 27974567 LMTQDAHCGPKBPM-GFCCVEGCSA-N 289.331 2.383 30 40 CEEB C[C@H]1OCC[C@H]1C(=O)Nc1nc2c(cc1C#N)CCCC2 122128215 GWZZOEHXURBRCC-ZWNOBZJWSA-N 285.347 2.196 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)[C@H]3C[C@H]3C3CC3)C2)cc1 130289867 IUUGMVBDUFDEBY-HOTGVXAUSA-N 282.343 2.194 30 40 CEEB CCCS(=O)(=O)/N=C(\O)CCc1cccc(F)c1 96416197 IBYTYCZSNBXYRB-UHFFFAOYSA-N 273.329 2.455 30 40 CEEB CCCN(CC#N)S(=O)(=O)c1cccc(F)c1C 92367346 GYGYQYURXGKFNR-UHFFFAOYSA-N 270.329 2.058 30 40 CEEB Cn1c2ccccc2n2c3ncccc3c(=O)c(C#N)c12 162479 GNPMESIGMJRUQB-UHFFFAOYSA-N 274.283 2.211 30 40 CEEB CC(C)N(C(=O)C[n+]1ccsc1N)c1ccccc1 1883728 NQYCAMIHARLPHT-UHFFFAOYSA-O 276.385 2.059 30 40 CEEB N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1S 3357006 RHDTWRPJNQALGL-UHFFFAOYSA-N 270.317 2.076 30 40 CEEB COc1ccc(OCc2nc(C#N)c(N(C)C)o2)cc1 4333095 XLTYCIHIFAVUPF-UHFFFAOYSA-N 273.292 2.200 30 40 CEEB CCCCNC(=S)N/N=C/c1ccc(NC(C)=O)cc1 5523512 ITCWKLGFDLNEDD-MHWRWJLKSA-N 292.408 2.243 30 40 CEEB Cc1ccccc1[C@@H](C#N)NC(=O)CCOC(C)C 66405930 XZZDIWDQCQRCSJ-CQSZACIVSA-N 260.337 2.491 30 40 CEEB COc1ccc(C(=O)O/N=C(\C)c2cnccn2)cc1 6780556 LJQSQFNRJNKCTF-LICLKQGHSA-N 271.276 2.066 30 40 CEEB Cc1cnn(C[C@@H](C)NCCOc2ccc(C#N)cc2)c1 69534818 PPWRKNZHRHNYSR-CQSZACIVSA-N 284.363 2.120 30 40 CEEB Cc1ccccc1CCCN1CCN(CC#N)CC1 89689327 KIVRYAFGRIESPH-UHFFFAOYSA-N 257.381 2.069 30 40 CEEB CN(CCC#N)C(=O)Nc1cccc(N2CCOC2=O)c1 75572827 FNDBSJMSGRHJJW-UHFFFAOYSA-N 288.307 2.021 30 40 CEEB O=C(NO)[C@H]1Cc2ccccc2N1c1ccccc1 217595973 FKRVZQUZSVSWKE-CQSZACIVSA-N 254.289 2.255 30 40 CEEB CCC(=O)N1CCCC[C@@H]1C(=O)[C@@H](C#N)c1ccccn1 73088496 FOXNZHNVFZRPRN-GXTWGEPZSA-N 285.347 2.049 30 40 CEEB C[C@H]1CCC[C@H](CO)N1Cc1ccc(F)c(C#N)c1 96499927 AUBWMVDGHZTKAM-SMDDNHRTSA-N 262.328 2.433 30 40 CEEB N#C[C@@H]1CNC[C@@H]1c1ccc(Br)cc1 260428526 YLMNQDCQDBVXNW-MWLCHTKSSA-N 251.127 2.276 30 40 CEEB CC[C@@H]1CCCCCN1CCC(=O)N(C)CCC#N 92797568 AIQLOTXFDHEFAD-CQSZACIVSA-N 265.401 2.403 30 40 CEEB CN(c1ccccn1)C1CCN(c2ncccc2C#N)CC1 1889102302 ABKBNAYGWWOGGM-UHFFFAOYSA-N 293.374 2.453 30 40 CEEB N#Cc1cccnc1NC1CCN(C(=O)c2ccoc2)CC1 24206997 LANPRCZFEKIFQW-UHFFFAOYSA-N 296.330 2.263 30 40 CEEB C/C(=N\O)c1cc(Br)cc([N+](=O)[O-])c1O 104234065 JLIWVSURWSYXSX-ONNFQVAWSA-N 275.058 2.261 30 40 CEEB Cn1cc(C(=O)Nc2ccc(C(C)(C)C#N)cc2)cn1 25438910 DHMKYROHRIARIK-UHFFFAOYSA-N 268.320 2.474 30 40 CEEB COC(=O)C1(NC(=O)c2ccc(C#N)cc2)CCCCC1 12742954 BKCXAXMSZQJDCP-UHFFFAOYSA-N 286.331 2.164 30 40 CEEB CN(Cc1ccc(C#N)cc1)S(=O)(=O)c1cccs1 12729177 HBQDTIPIPYFRBG-UHFFFAOYSA-N 292.385 2.440 30 40 CEEB CC(C)CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 12876663 ZYASKVSFTZTRGY-UHFFFAOYSA-N 285.391 2.249 30 40 CEEB O=[N+]([O-])c1cccc(/C=N/Oc2ncccc2[N+](=O)[O-])c1 4042598 USYKHHLZRXDIQE-RIYZIHGNSA-N 288.219 2.311 30 40 CEEB C[C@@H](C#N)OC(=O)[C@H]1COc2ccc(Cl)cc2C1 7546258 HWLAHLWRUSSUHS-WCBMZHEXSA-N 265.696 2.346 30 40 CEEB CCn1nccc1/C=C/C(=O)Nc1cc(C#N)ccc1O 95443684 VBADFEOWJGLEGZ-GQCTYLIASA-N 282.303 2.132 30 40 CEEB CN(CC(=O)NC(C)(C)C)Cc1ccc(C#N)cc1F 95469902 SSRXDPLVLYIXGI-UHFFFAOYSA-N 277.343 2.044 30 40 CEEB Cc1n[nH]c(C)c1[C@H]1COCCN1Cc1cccc(C#N)c1 95980479 BTJYFKLHDKIUCE-MRXNPFEDSA-N 296.374 2.472 30 40 CEEB CC(=O)C1=C(C)N[C@@H](S)[C@@H](C#N)[C@H]1c1cccnc1 34792537 KFNDLAVULSACJJ-YUTCNCBUSA-N 273.361 2.027 30 40 CEEB C=CCC(=O)N1CCN(C(=O)[C@@H](C)CC2CCCC2)CC1 521394134 QBDVZWLUWVFLRZ-AWEZNQCLSA-N 292.423 2.450 30 40 CEEB COC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)c(Br)c1 85657626 DRLZJAXHIIQSEM-ONGXEEELSA-N 289.100 2.375 30 40 CEEB C[S@@](=O)c1ccc(C/N=C(/N)N2CCCCCC2)cc1 195540017 HHWNDYUCKODTFX-HXUWFJFHSA-N 293.436 2.115 30 40 CEEB C=CCNC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 96117074 XPFSWXNQDJYGMY-UHFFFAOYSA-N 260.293 2.101 30 40 CEEB C=CC[C@@H](CC)NC(=O)NCC(=O)Nc1ccccc1 252484995 GMALKIIOLOQASX-GFCCVEGCSA-N 275.352 2.279 30 40 CEEB COc1cc(F)cc(F)c1B1OC(C)(C)C(C)(C)O1 306483718 HEEWDJNWNJEFFH-UHFFFAOYSA-N 270.084 2.273 30 40 CEEB C=CCNC(=O)NC(=O)CSc1ccc(Cl)cc1 3510883 GQCWTWBHZQRFBU-UHFFFAOYSA-N 284.768 2.444 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1Cl 78556700 NBFFFPCLKRBQFF-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB N#Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1 6316393 LSLJYUVZXSVOMN-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB C=C(C)CN(CC)CN1C(=O)NC2(CCCCCC2)C1=O 24765481 DUAQTRGZAPJKDU-UHFFFAOYSA-N 293.411 2.487 30 40 CEEB Cc1ccc(Cl)c(OCC(=O)N(C)CCC#N)c1 34651641 SHVRWEQIHUPFDH-UHFFFAOYSA-N 266.728 2.399 30 40 CEEB CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cccc(C#N)c1 10354038 MKWCBFQROHHQOB-AWEZNQCLSA-N 299.330 2.091 30 40 CEEB C[S@@](=O)c1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1 48540386 NJWNUBGJIIXIBA-XCLFUZPHSA-N 284.340 2.309 30 40 CEEB CCOc1ncnc2c1CN(Cc1ccccc1C#N)CC2 65475020 BPYCUNXNJVFWBA-UHFFFAOYSA-N 294.358 2.305 30 40 CEEB Cc1noc(C)c1CC(=O)OCc1ccc(C#N)cc1 5938014 DDGKGSVRQVAOCF-UHFFFAOYSA-N 270.288 2.449 30 40 CEEB C=C(C)CN1CCC(c2nnc3ccccn23)CC1 67442867 BKESFVCBQPIGNM-UHFFFAOYSA-N 256.353 2.485 30 40 CEEB C#CCOC1CCN(C[C@@H](O)c2cc(C)ccc2C)CC1 96441420 CUQKLRVGJGVNFM-GOSISDBHSA-N 287.403 2.451 30 40 CEEB N#Cc1cccc(CNCCN2CCCCCC2=O)c1 71834601 CBXLWLMWPGVFIY-UHFFFAOYSA-N 271.364 2.050 30 40 CEEB C=CCN(CC(=O)O)C(=O)c1cc(C)c(C)s1 92462226 XEEONBHBTALVHF-UHFFFAOYSA-N 253.323 2.078 30 40 CEEB COCCN/C(=N/[C@@H](C)c1ccc(C)o1)NCCSC 95962616 UEDJLPGTGWBUCD-LBPRGKRZSA-N 299.440 2.194 30 40 CEEB Cc1nn(C)c(C)c1[C@@H](C)C(=O)NC1(C#N)CCCC1 84011997 FMLDZISDUVIXPI-SNVBAGLBSA-N 274.368 2.093 30 40 CEEB N#Cc1nc(NC(=O)CCc2ccccc2Cl)[nH]c1C#N 26268676 KVVBYQYEIAWAOQ-UHFFFAOYSA-N 299.721 2.378 30 40 CEEB O=C(NO)c1cc(Br)ccc1Cl 37247623 COCWDOZJSLGNEX-UHFFFAOYSA-N 250.479 2.222 30 40 CEEB C=C(Br)Cn1nc(C(F)(F)F)ccc1=O 95974162 LRIYKCNSKVEDBX-UHFFFAOYSA-N 283.047 2.171 30 40 CEEB N#Cc1cnc(N2CCC[C@H]([C@H]3CCNC3)C2)c(Cl)c1 333865858 QYEDTUCFOFKMKN-STQMWFEESA-N 290.798 2.433 30 40 CEEB CN(CCOCc1ccccc1)C(=O)c1cc(C#N)c[nH]1 96461921 UNJHQBRXYODCKI-UHFFFAOYSA-N 283.331 2.175 30 40 CEEB C=CCN1C(=O)/C(=C/C=C/c2ccccc2)C(=O)NC1=S 235339 YHUMOIMLJUYRIZ-DEKJKZHBSA-N 298.367 2.056 30 40 CEEB NCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 202139855 UHWPPNMWUSFNQA-UHFFFAOYSA-N 279.102 2.387 30 40 CEEB O/C(CSCCc1ccccc1)=N\c1ncn[nH]1 23140975 YNIKITQQADJFJD-UHFFFAOYSA-N 262.338 2.369 30 40 CEEB COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1OC 539923 PICFWFJNARCKPT-UHFFFAOYSA-N 273.292 2.296 30 40 CEEB Brc1ccc(NC[C@H]2CO2)c(NC[C@@H]2CO2)c1 1099585 OVKWFGZLYWMSHW-VHSXEESVSA-N 299.168 2.071 30 40 CEEB C=CCSCCNC(=O)COc1ccc(F)cc1 95385785 SFYMKAWYLSESPT-UHFFFAOYSA-N 269.341 2.240 30 40 CEEB C=CC/N=C(\N)NCc1ccccc1CN(CC)CC 58329362 UOVWQFNEUDNSEH-UHFFFAOYSA-N 274.412 2.119 30 40 CEEB NC(=O)c1cccc(CO/N=C(/N)C2CCCCC2)c1 49066093 XTVRHAKNZBVEJR-UHFFFAOYSA-N 275.352 2.155 30 40 CEEB Cc1cc(O)c(/C=N/Nc2cccc([N+](=O)[O-])c2)c(=O)o1 4091482 RNVYLXAZZKSHOK-VGOFMYFVSA-N 289.247 2.008 30 40 CEEB Cc1nnc2ccc(N/N=C/c3ccc(F)cc3)nn12 4826516 SWLVVYRHYCPOOV-OVCLIPMQSA-N 270.271 2.018 30 40 CEEB CCN1CCN([C@H](C)CNc2ccc(F)cc2C#N)CC1 96453477 LQWJCQAHFAIEIU-CYBMUJFWSA-N 290.386 2.135 30 40 CEEB CN(C)Cc1ccc(C/N=C(/N)NC2CCCCC2)cc1 71847216 ZLBWMYOGQIVBLM-UHFFFAOYSA-N 288.439 2.485 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(Br)o2)C1=O 409136406 SWKIDPZBFNGQIA-SOFGYWHQSA-N 297.108 2.121 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@]2(c3cccnc3)O[C@@H]2C1 252492081 MBWGSEWCBMBZNO-IUODEOHRSA-N 276.336 2.317 30 40 CEEB C=C1CCC=C(CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)COC(C)=O 585660651 KAMJEJATROMPAT-INMHGKMJSA-N 292.375 2.420 30 40 CEEB biogenic,in-vitro N#CCN(C(=O)C1=NO[C@@H](c2ccccc2)C1)C1CC1 49425861 LCZOYKSUCFENHY-CQSZACIVSA-N 269.304 2.019 30 40 CEEB COc1c(C#N)ccc(I)c1F 98210948 VZLFTRAURJRXQF-UHFFFAOYSA-N 277.036 2.311 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[n+]1cc[nH]c1)C2 5024572 LTZFOOADLRHJGF-YWPYICTPSA-O 263.361 2.060 30 40 CEEB N#CCOC(=O)c1nn(-c2ccccc2)c2c1CCC2 14240162 TYZNSMKFLDWTGN-UHFFFAOYSA-N 267.288 2.041 30 40 CEEB N#Cc1cc2c(nc1N[C@H]1CC[C@@H](CO)C1)CCC2 296194136 DUMCSWZUWCAYCD-MFKMUULPSA-N 257.337 2.015 30 40 CEEB C=C(C)Cn1ccn(-c2ccccc2CC)c(=O)c1=O 2298048638 VXVFUGFGQFZGBD-UHFFFAOYSA-N 270.332 2.138 30 40 CEEB CCCCC[C@@H]1C[C@H](CC/C(C)=N\NC(N)=S)C(=O)O1 13739499 SSXGUTVJNGFHEM-ADINIEGLSA-N 299.440 2.488 30 40 CEEB Cc1csc(C/N=C(/N)NC2CCCCC2)n1 52047758 YLIJPXJRZFLXEA-UHFFFAOYSA-N 252.387 2.189 30 40 CEEB COC(=O)N1C=Cc2c(cccc2[N+](=O)[O-])[C@@H]1C#N 478153 CJSPXXMYXXERRE-NSHDSACASA-N 259.221 2.212 30 40 CEEB CCCCN1CNC(=Nc2nc(C)c3ccccc3n2)NC1 19320750 IOPWJDNGHOADOY-UHFFFAOYSA-N 298.394 2.136 30 40 CEEB CN(C)c1cc[n+](CC(=O)Nc2ccc(Cl)cc2)cc1 4129524 RUKVAUPGUMICFN-UHFFFAOYSA-O 290.774 2.332 30 40 CEEB C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CC(=O)OC[C@]3(C)C[C@@H]12 4983294 GKYRUDQNQRLJRF-SRHVSQOSSA-N 264.321 2.084 30 40 CEEB CC(C)(C)OC(=O)NC[C@H](O)c1ccc(C#N)cc1 8699524 XWQQHNIPYHHABU-LBPRGKRZSA-N 262.309 2.116 30 40 CEEB N#Cc1cccnc1NCc1ccc(-n2ccnc2)nc1 58228572 VHRSLQLFNQOCAO-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB O=C(NCC#Cc1ccccc1)N[C@@H]1COc2ccccc21 58575097 ZTUUJAPOHLFNCD-MRXNPFEDSA-N 292.338 2.471 30 40 CEEB CCCCc1nc(Cn2cnc(C#N)c2C#N)cs1 97146112 ZZLABKWCCMZXQQ-UHFFFAOYSA-N 271.349 2.474 30 40 CEEB CCCS(=O)(=O)CCSc1cccc(C#N)c1 96467340 ALOSTUQTHMGJNW-UHFFFAOYSA-N 269.391 2.475 30 40 CEEB N#Cc1cc(NCC2(CCO)CCC2)ccc1[N+](=O)[O-] 96503212 OTIIYKCCACQZCL-UHFFFAOYSA-N 275.308 2.431 30 40 CEEB N#Cc1cccnc1NC1CCN(Cc2ccccn2)CC1 44976571 UGADIQZJODFMPZ-UHFFFAOYSA-N 293.374 2.425 30 40 CEEB CCOP(=O)(CCCOC[C@@H]1CO1)OCC 33825585 PCAJGNDUGRGSNK-SNVBAGLBSA-N 252.247 2.058 30 40 CEEB Cc1ccc(/C=C/C(=O)[C@H](C#N)C(=O)N2CCCCC2)o1 103502507 YSLOXJZJDFEPHG-NPQIQWPPSA-N 286.331 2.323 30 40 CEEB COc1ccccc1C/N=C(/N)SCc1ccno1 78446576 HZEZOGHMLKFFEH-UHFFFAOYSA-N 277.349 2.431 30 40 CEEB CSC[C@@](C)(O)CNc1c(F)cc(C#N)cc1F 79017092 OKTKAMVBWBJUOG-LBPRGKRZSA-N 272.320 2.362 30 40 CEEB O=C(COc1ccccc1)NCC#Cc1ccccc1 12773618 KTHJSAVRKBTMLT-UHFFFAOYSA-N 265.312 2.233 30 40 CEEB COC(=O)CCN(Cc1ccccc1C#N)C(C)C 71904918 GDXGOZGADWIBDY-UHFFFAOYSA-N 260.337 2.332 30 40 CEEB C=CCNC(=O)c1ccc(NCc2scnc2C)nc1 79031186 ZRTVSPWFKOYTBR-UHFFFAOYSA-N 288.376 2.374 30 40 CEEB CCn1nc(C)c(CNC(=O)c2cccc(C#N)c2)c1C 32648017 WQQMQSYBCQXHKI-UHFFFAOYSA-N 282.347 2.322 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)[C@@H]3C[C@H]3C3CC3)C2)cc1 130289660 IUUGMVBDUFDEBY-JKSUJKDBSA-N 282.343 2.194 30 40 CEEB CC#CCNC(=O)NCc1cccc(Cn2ccnc2C)c1 95447201 FHCGBHFANLDCKU-UHFFFAOYSA-N 296.374 2.062 30 40 CEEB C=CCOC1CCN(C(=O)CN(C)c2ccccc2)CC1 83857453 ARJVTDZGCZQYCE-UHFFFAOYSA-N 288.391 2.316 30 40 CEEB N#Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1 146381965 ILEOKVNULCDQMJ-AUZPSNTRSA-N 282.299 2.020 30 40 CEEB C=CCNC(=O)N1CCN(c2cccc(C)c2)CC1 9367640 KEUCTJBHRPQJQL-UHFFFAOYSA-N 259.353 2.013 30 40 CEEB Cc1c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cnn1C 41181192 SRMLROOUSAULFJ-HWKANZROSA-N 284.315 2.396 30 40 CEEB C[C@H]1CCN(c2ccc(Cl)cc2C#N)C[C@@H]1O 92978000 GZNQGGWSQWLGRE-ZANVPECISA-N 250.729 2.419 30 40 CEEB CN1C(=S)S[C@H](/[N+]([O-])=C\c2ccco2)C1(C)C 4786019 UXHMDTJXXCDDLI-PBJWJZLWSA-N 270.379 2.277 30 40 CEEB CC(C)(C)/C(O)=N/S(=O)(=O)c1cccc2nsnc12 48519870 NRKIBXJABPEHIH-UHFFFAOYSA-N 299.377 2.383 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccn(C)n1 12923772 INTFYRBOBLPGEN-UHFFFAOYSA-N 295.302 2.236 30 40 CEEB COc1cccc(CNC(=O)c2cccc(C#N)c2)c1 6236574 KQPLUMAMZYZUFZ-UHFFFAOYSA-N 266.300 2.497 30 40 CEEB CCOC(=O)c1[nH]ncc1/C=C/C(=O)c1cccc(C#N)c1 84795639 VICPJMLFXNRAQC-VOTSOKGWSA-N 295.298 2.354 30 40 CEEB C[C@H](/N=C(/N)NCc1ccc(Cl)cc1)[C@H]1CCCO1 72668493 APEOOOSWKMCUBV-GXFFZTMASA-N 281.787 2.312 30 40 CEEB N#Cc1ccccc1OCc1nnnn1-c1ccccc1 17529276 KAPKMKCTTZNVPB-UHFFFAOYSA-N 277.287 2.113 30 40 CEEB C[C@@H]1CCC[C@@H](CO)N1Cc1cc(F)ccc1C#N 97050847 OMSFVLJNTZNLNM-ABAIWWIYSA-N 262.328 2.433 30 40 CEEB CC(C)CCOc1ccc(S(=O)(=O)N(C)CC#N)cc1 95995642 HOKWRIUUUSQSDG-UHFFFAOYSA-N 296.392 2.256 30 40 CEEB C=CCC[C@H](O)CN1CCO[C@H](c2ccccc2)C1 95966181 WXCRVQZDBFSKRK-HOTGVXAUSA-N 261.365 2.387 30 40 CEEB N#CCN(CCO)Cc1ccc(Cl)c(Cl)c1 95981827 BYTQUKDJNKTNJA-UHFFFAOYSA-N 259.136 2.311 30 40 CEEB C[C@@H]1CC(=O)N(Cc2ccccc2C(C)(C)C#N)C1=O 89739245 GIKNKNMJPBXCOX-LLVKDONJSA-N 270.332 2.383 30 40 CEEB N#Cc1ccc(C(=O)NC[C@H](O)c2cccs2)cc1 75155962 XCIUVMHRMYAAGK-LBPRGKRZSA-N 272.329 2.083 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)[C@@H]2C[C@H]2C)s1 83150993 YRGZADSNYRWAHS-SVGQVSJJSA-N 274.367 2.061 30 40 CEEB COC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1Cl 199820832 BQKIVPCWNHACSS-UHFFFAOYSA-N 254.629 2.101 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31 226629304 WDDAADQWTOOAQF-AATNOEDMSA-N 290.322 2.116 30 40 CEEB CCS(=O)(=O)CCSc1cccc(C#N)c1 96467334 WFXNWGOJVLQZBR-UHFFFAOYSA-N 255.364 2.085 30 40 CEEB N#Cc1ccc(-c2n[nH]c3c2[C@H]2CC[C@@H](C3)N2)cc1 96510292 OFTCZGVUCMAJCK-NWDGAFQWSA-N 250.305 2.298 30 40 CEEB COC[C@H]1CC[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 96186610 LYZFZVHZDKLENZ-IKGGRYGDSA-N 286.375 2.327 30 40 CEEB COc1ccc(/C=C2\C(=O)Nc3ncccc3C2=O)cc1 5720390 DJVUNSRTSDRLLX-LCYFTJDESA-N 280.283 2.309 30 40 CEEB N#Cc1cnn(-c2cccc(C(F)(F)F)c2)c1N 12769719 ACZOEHPAJBWZOY-UHFFFAOYSA-N 252.199 2.345 30 40 CEEB C(#CCN1CCOCC1)COC/C=C/c1ccccc1 19927570 NAIYVGFYYWQAIE-RMKNXTFCSA-N 271.360 2.052 30 40 CEEB COc1cc2oc(=O)ccc2cc1C(=O)[C@H]1OC1(C)C 13434338 VFKJAXDQCDDPCK-CQSZACIVSA-N 274.272 2.162 30 40 CEEB biogenic,in-vitro Cc1ccccc1OCCSc1ncc(C#N)c(N)n1 7046095 BQWZLQSIFQEVMW-UHFFFAOYSA-N 286.360 2.410 30 40 CEEB CC(C)(C)NC(=O)[C@@H]1CCN(c2ccc(C#N)cc2)C1 1888856683 XOFDLOWGKZAICF-CYBMUJFWSA-N 271.364 2.299 30 40 CEEB NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2C1=O 549613 ZLGRUDUUYQMNNQ-UHFFFAOYSA-N 294.266 2.344 30 40 CEEB CN1C(=O)C[C@H](C(=O)O)S/C1=N/c1ccc(Cl)cc1 100263766 YVBHERMNHADQEU-MPJCXMIRSA-N 298.751 2.376 30 40 CEEB C[N+]1(CC(=O)c2ccc(Br)cc2)CCOCC1 1664823 BBRSOWCQORKGLC-UHFFFAOYSA-N 299.188 2.109 30 40 CEEB C=C(C)COC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OCC(=C)C 4430132 NSGOWXXXQXSFTF-KPWCQOOUSA-N 294.347 2.019 30 40 CEEB CCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1 1392186 HHOGEIRKMFESNV-UHFFFAOYSA-N 255.277 2.229 30 40 CEEB CCN(CC)CC#C[C@@H](C)OC(=O)c1ccoc1C 84771184 DLEQPKSTYRICDI-GFCCVEGCSA-N 263.337 2.479 30 40 CEEB CN(C(=O)c1cc(=O)c2ccccc2o1)C1(C#N)CCC1 58291215 RIQZQTBAPGSFOP-UHFFFAOYSA-N 282.299 2.311 30 40 CEEB C[C@H](C#N)CN(C)C(=O)C1=Cc2ccccc2OC1 58307698 WPRQRVDVCPJNDD-LLVKDONJSA-N 256.305 2.080 30 40 CEEB Cc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)s1 3535156 RMQZMFVFFMFGCO-CQSZACIVSA-N 294.376 2.268 30 40 CEEB C=C(Br)CN[C@H](C(=O)OC)C(C)(C)C 95432337 HVGARPPNFFQPKE-MRVPVSSYSA-N 264.163 2.072 30 40 CEEB N#Cc1cnn2c1N[C@H](C1CC1)C[C@@H]2C(F)(F)F 4291003 NQKLVNFSFNVPPZ-DTWKUNHWSA-N 256.231 2.452 30 40 CEEB Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2 5216958 LWWZLNVHDFYGAS-UHFFFAOYSA-N 262.334 2.317 30 40 CEEB COc1ccc(C/C(N)=N/OC(=O)Cc2ccccc2)cc1 4616571 WCRGYCASNQYQHE-UHFFFAOYSA-N 298.342 2.296 30 40 CEEB COC(=O)c1cccc(NC(=O)C2(C#N)CCCC2)c1 8923355 CSSLXOCRQBKZDS-UHFFFAOYSA-N 272.304 2.496 30 40 CEEB C=C[C@@H](C)[C@H](NCc1cccc(F)c1)C(=O)OC 521393934 XXNWSSTXFBVOSE-MFKMUULPSA-N 251.301 2.279 30 40 CEEB COc1ccc(/C=N\n2nnc3ccccc32)cc1 32110911 XNZVPGGSVXSUSN-GDNBJRDFSA-N 252.277 2.322 30 40 CEEB CN(CCNc1nccnc1C#N)Cc1ccc(F)cc1 96452687 XSCXTUXJZWIPTI-UHFFFAOYSA-N 285.326 2.031 30 40 CEEB N#Cc1ccc(N2CCC[C@@H](c3nncn3C3CC3)C2)cn1 91628050 BUWLWVFIZNOBIJ-GFCCVEGCSA-N 294.362 2.264 30 40 CEEB C#CCCCCC(=O)Nc1cnccc1N1CCOCC1 97102530 BGJAASYVTQMFEG-UHFFFAOYSA-N 287.363 2.050 30 40 CEEB COCCN(CCC#N)C(=O)Nc1ccc(C)s1 96455640 URVBIUAZBFCIBW-UHFFFAOYSA-N 267.354 2.451 30 40 CEEB CC(C)=NN(Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 575420112 FXMQDOVTCJMTAN-OAHLLOKOSA-N 294.420 2.380 30 40 CEEB Cc1ccc(S(=O)(=O)NC(C)(C)C#N)cc1Cl 62061148 OIKPQHFMNJOEAO-UHFFFAOYSA-N 272.757 2.229 30 40 CEEB COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 353733 MVDSIJWTEOQKTD-LICLKQGHSA-N 280.283 2.325 30 40 CEEB Cc1cccc(C)c1/N=C1\N=C(N)NC2(CCCC2)N1 2482864 FSNAAVZDIKUEFL-UHFFFAOYSA-N 271.368 2.069 30 40 CEEB CCCCN1C(=O)/C(=C\c2cccc(C#N)c2)NC1=S 12799301 JPMLMHAHYDANME-UKTHLTGXSA-N 285.372 2.416 30 40 CEEB C=CCN(C)C(=O)NCCc1cn2cccc(C)c2n1 155196381 MCTCVAYZGAYHDO-UHFFFAOYSA-N 272.352 2.013 30 40 CEEB CN(C)/C(N)=N/c1nc2ccc(Cl)cc2s1 6426056 LOKOFGKUHVNUCS-UHFFFAOYSA-N 254.746 2.458 30 40 CEEB C[C@@H](C[S@](C)=O)N(C)c1c(F)cc(C#N)cc1F 225602319 FEKZLISZFSFBAE-ASCAZGACSA-N 272.320 2.040 30 40 CEEB N#Cc1cc(C(=O)O)c(=O)[nH]c1SCc1ccccc1 4813175 FXURAPGIOUBECW-UHFFFAOYSA-N 286.312 2.237 30 40 CEEB Cc1cc(CN(C)C(=O)[C@H](C)Oc2ccccc2C#N)no1 31115152 INGXTPSLEAMIDS-LBPRGKRZSA-N 299.330 2.281 30 40 CEEB COC(=O)CCC(=O)Nc1sc2c(c1C#N)CCCC2 586226 DTDOPKJMXYAOGA-UHFFFAOYSA-N 292.360 2.390 30 40 CEEB C#Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)c1 42464908 FNXJMKGRNOPNMC-HNNXBMFYSA-N 296.370 2.255 30 40 CEEB COc1ccc(Cl)cc1NC(=O)C[n+]1ccccc1 4129530 DVFCDDKDRROKJV-UHFFFAOYSA-O 277.731 2.275 30 40 CEEB C#C[C@@H](C)OC(=O)c1cccc(Nc2cnccn2)c1 97034324 SJYPEHJRRGXBQK-LLVKDONJSA-N 267.288 2.399 30 40 CEEB O/N=C1/CCC[C@@H]1N1CCN(c2ccccc2)CC1 100977209 AOYWKNYFTVERBV-RIBQPWQFSA-N 259.353 2.191 30 40 CEEB N#Cc1ccccc1N1CCCN(c2ncccn2)CC1 48367666 JZPBYLDYSVQMLD-UHFFFAOYSA-N 279.347 2.065 30 40 CEEB C=C(Cl)COC(=O)c1cccc(NC(N)=O)c1 45868420 AKPOQQKEIQQMPK-UHFFFAOYSA-N 254.673 2.087 30 40 CEEB CCOC(=O)/C=C/C(=O)c1ccc(OC)c(OC)c1 21992396 WXFQMQWBEXMWOA-SOFGYWHQSA-N 264.277 2.006 30 40 CEEB C[C@H](C#N)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] 96009653 UOQFECLKANGERN-SSDOTTSWSA-N 299.739 2.369 30 40 CEEB N#Cc1ccc(OCCOC(=O)c2cccnc2)cc1 49573789 OJIHETDTKBNTMN-UHFFFAOYSA-N 268.272 2.189 30 40 CEEB Cc1cc(=O)[nH]c(/N=C(/N)Nc2cccc3ccccc23)n1 15986195 PVPGTXRVDLUENJ-UHFFFAOYSA-N 293.330 2.290 30 40 CEEB COc1cccc(Cn2ccc(C)c(C#N)c2=O)c1 97114974 WURHIBRJUVQKOV-UHFFFAOYSA-N 254.289 2.085 30 40 CEEB N#Cc1ccc(CN2CCC[C@@H](Cn3cncn3)C2)c(F)c1 69775542 UADSNAQDDCELAB-CQSZACIVSA-N 299.353 2.201 30 40 CEEB CC(C)(C#N)CS(=O)(=O)/N=C(\O)c1ccc(F)cc1 95463476 QBBUWLRSIZXLES-UHFFFAOYSA-N 284.312 2.010 30 40 CEEB C=CCNC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1 72243011 AZDXBIJSMWHHNB-UHFFFAOYSA-N 269.226 2.498 30 40 CEEB Cc1ccc2c(c1)/C(=N/Nc1cccnc1)C(=O)N2 223723861 QEEOLDOCBQEBTG-UHFFFAOYSA-N 252.277 2.158 30 40 CEEB N#CCC(=O)NCC1(c2ccncc2)CCCCC1 195567830 RUXVGPQIKUBVIU-UHFFFAOYSA-N 257.337 2.313 30 40 CEEB CO[C@H]1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1 96158775 WUIHMGFLLWGIAT-MRXNPFEDSA-N 286.375 2.328 30 40 CEEB C=CCNC(=O)c1cc2cccc(CC=C)c2oc1=O 98086348 JGKBZYIKSHWISJ-UHFFFAOYSA-N 269.300 2.437 30 40 CEEB CC(C)C[C@H](CO)NC(=O)Nc1ccc(F)c(C#N)c1 96409718 LXAMMTGLVWCSCI-GFCCVEGCSA-N 279.315 2.226 30 40 CEEB C[C@@H](CN(C)c1ccc(C#N)c(Cl)c1)C(=O)O 61845347 DHDVGQOGWYZVBT-QMMMGPOBSA-N 252.701 2.369 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1ccc2c(c1)OCCCO2 56409622 INDLOUWPZKKKCS-GFCCVEGCSA-N 288.347 2.470 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C/c2ccccn2)c([N+](=O)[O-])c1 5670047 MITZPNKLOJLMJX-RIYZIHGNSA-N 287.235 2.344 30 40 CEEB C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1ccc[nH]1 16525511 NTMBAOROVZNHII-LZYBPNLTSA-N 277.291 2.280 30 40 CEEB COc1ccccc1NC(=O)[C@@H](C#N)Cc1ccncc1 419738 XIAFRSMFTZNRLT-CYBMUJFWSA-N 281.315 2.411 30 40 CEEB Cc1ccccc1[C@H]1CN(c2nccnc2C#N)CCO1 78366855 LPFJJZIJTOQHRQ-OAHLLOKOSA-N 280.331 2.235 30 40 CEEB N#Cc1ccsc1N1CC[C@@H](Sc2ncc[nH]2)C1=O 79051006 IPLCHJLQIAQDIL-SECBINFHSA-N 290.373 2.240 30 40 CEEB CCCSc1sc2c(O)[nH]c(=O)nc2c1C#N 4987648 CZFWOMSRKLYVJA-UHFFFAOYSA-N 267.335 2.064 30 40 CEEB CC(=O)[C@@H](C)/C(C)=N\CC/N=C(/C)[C@@H](C)C(C)=O 104219623 APBXBAKAIRYGNE-YOWXSCIYSA-N 252.358 2.358 30 40 CEEB Cc1csc(C2=C(N)N(c3ccc(F)cc3)CC2=O)n1 13684510 LTMGCGUJRJSDFI-UHFFFAOYSA-N 289.335 2.307 30 40 CEEB C#CCNC(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 69420803 ODVGLKIDNXHZOW-RYUDHWBXSA-N 278.149 2.302 30 40 CEEB CC#CCN[C@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 89914016 QTQPGFDCRODBAO-ZDUSSCGKSA-N 284.281 2.019 30 40 CEEB COc1ccc(-n2ccc(C(=O)N(C)[C@H](C)CC#N)n2)cc1 75582815 CMYMZZPICBKKEO-GFCCVEGCSA-N 298.346 2.255 30 40 CEEB C[C@H](CCc1ccccc1F)/C(O)=N/S(C)(=O)=O 76758597 DCALLJZQXNAKDK-SECBINFHSA-N 273.329 2.311 30 40 CEEB C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccc(F)c1 72241959 ZVUZDCVKDPOTRI-HIFRSBDPSA-N 290.338 2.037 30 40 CEEB Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cc(C#N)cn1C 90419910 NLKCZUBDUWZZFN-ZDUSSCGKSA-N 297.362 2.214 30 40 CEEB C[C@@](O)(C#CCN1CCCCC1)[C@@H]1C[C@H]2C=C[C@H]1C2 100223130 YBFNITOTPFSZHY-MWDXBVQZSA-N 259.393 2.439 30 40 CEEB COC(=O)c1ccc(/C=N\c2ccc3[nH]c(=O)[nH]c3c2)cc1 101513251 MPTMJTKZCDTILQ-MFOYZWKCSA-N 295.298 2.393 30 40 CEEB Cc1ccc(-c2nc(/C(O)=N/S(C)(=O)=O)cs2)cc1 42279702 SFGRCEHAMGMGSJ-UHFFFAOYSA-N 296.373 2.383 30 40 CEEB C=CCCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 54399331 QFHKWOUYCWLSAU-CQSZACIVSA-N 286.331 2.246 30 40 CEEB N#Cc1ccc(NC(=O)N[C@@H](CO)c2ccccc2)cc1 57825326 ZIASZWQRMKDZLH-HNNXBMFYSA-N 281.315 2.413 30 40 CEEB C=CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OC)=C1C 10028811 JWCDFOAZLIMVQD-AWEZNQCLSA-N 286.331 2.386 30 40 CEEB Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H](C#N)[C@@H]1CCOC1 95400164 GZCUBBBHOCHFNR-OEAJRASXSA-N 284.359 2.143 30 40 CEEB CC(=O)/C(=C/c1ccc2c(c1)OCO2)C(=O)OC(C)C 5230857 JWXBQXRVGLOKFS-SDQBBNPISA-N 276.288 2.339 30 40 CEEB CCC[C@@H](C)S(=O)(=O)/N=C(\O)c1ccncc1CC 97113081 OUYGHLBHJHBOLW-SNVBAGLBSA-N 284.381 2.467 30 40 CEEB C#CCN(CC)[C@H](C)C(=O)NCCc1c[nH]c2ccccc12 72308243 PSGNWZUNXKOOSJ-CQSZACIVSA-N 297.402 2.170 30 40 CEEB N#Cc1cc2ccccc2nc1OC[C@@H]1CCCN1 71386301 DWEJKDUQTLCVHZ-ZDUSSCGKSA-N 253.305 2.237 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccco1 253373803 KEGRWEUSUFAMFX-IMJJTQAJSA-N 277.364 2.462 30 40 CEEB CN(C)C(=NCc1ccc(OC(C)(C)C)nc1)N(C)C 252508879 XWRJCKSBPPWNBT-UHFFFAOYSA-N 278.400 2.238 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)c1c[nH]c2c(C)cccc2c1=O 78875909 FOCDUPYHZUNDEP-NSHDSACASA-N 297.358 2.458 30 40 CEEB O=C1C(=NNc2ccccc2)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 17953008 VVVBWLRRBFSKHI-NIFPGPBJSA-N 266.300 2.045 30 40 CEEB N#CCCSc1nnnn1-c1ccc(Cl)cc1 6035056 NLAPNDBIBWEDTM-UHFFFAOYSA-N 265.729 2.321 30 40 CEEB O=C1/C(=C\c2ccc3c(c2)OCO3)N2CCC1CC2 86701 NGNUATHUAAONSD-KPKJPENVSA-N 257.289 2.051 30 40 CEEB biogenic O=[S@@]1OC[C@H](COc2cccc3ccccc23)O1 245247 HSQKZKRBNJUMTE-VOJFVSQTSA-N 264.302 2.213 30 40 CEEB Cc1nc(CCCC(=O)NC2(C#N)CCC2)cs1 79020709 SEENPPFQRSULJN-UHFFFAOYSA-N 263.366 2.337 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C2/CCc3ccccc3C2)n1 9137479 IJGYZKJBQFXOCY-AQTBWJFISA-N 268.320 2.035 30 40 CEEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCN(c2ccccc2)CC1 100971129 KVJURMOPYZMDGO-RNGJPILGSA-N 285.391 2.437 30 40 CEEB CCCCCN1CC(=O)N[C@@H]1c1ccc(C#N)cc1 97235764 SXTANWRVUOEYGV-HNNXBMFYSA-N 257.337 2.179 30 40 CEEB O=S(=O)(N/N=C/c1cccs1)c1ccccc1 5684485 VBOXRKDHJNMCIP-FMIVXFBMSA-N 266.347 2.061 30 40 CEEB CCc1nc(NCCN(C)C)c(C#N)c2c1CCCC2 6760470 FRPPWPCCFWPJFD-UHFFFAOYSA-N 272.396 2.368 30 40 CEEB Cc1cc(C)c(C#N)c(NC[C@@H](C2CC2)N(C)C)n1 91481904 WSEKJFRPHOMARO-AWEZNQCLSA-N 258.369 2.322 30 40 CEEB C=CCCC(=O)N[C@@H](C(=O)O)c1ccccc1F 97036431 QFVNOBLMHBOSEH-GFCCVEGCSA-N 251.257 2.034 30 40 CEEB CCc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1 27062032 OGLVUNMEBAXZIW-UHFFFAOYSA-N 271.276 2.449 30 40 CEEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1C 408788025 CHVVICSDFWFSSG-VIZOYTHASA-N 273.296 2.391 30 40 CEEB N#Cc1cccc(C(=O)NCC[C@@H](O)c2ccco2)c1 77110696 WPUNRKNAPZQGAF-CYBMUJFWSA-N 270.288 2.005 30 40 CEEB C=CCNC(=S)Nc1ncc(Cl)nc1Cl 223919460 GQIHNSFVGPVDKD-UHFFFAOYSA-N 263.153 2.256 30 40 CEEB C=CCOC[C@H]1CN(Cc2ccco2)Cc2nccn2C1 96187826 KHQCWFWAGSITTJ-AWEZNQCLSA-N 287.363 2.311 30 40 CEEB COc1cccc(CNC(=O)CNc2ccc(C#N)cc2)c1 24040239 VEOKDCSQMNMZNQ-UHFFFAOYSA-N 295.342 2.295 30 40 CEEB N#Cc1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1 40459180 MPOGZAWXUVIIEG-AWEZNQCLSA-N 293.326 2.348 30 40 CEEB COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)CCC3)cc1 384364 SQKGAHBFUCLKFW-AWEZNQCLSA-N 272.304 2.056 30 40 CEEB Cc1cc(N2CCCC2)c(F)cc1/C=N/n1cnnc1 6626252 ZOMDFXRCVRPQLK-QGMBQPNBSA-N 273.315 2.208 30 40 CEEB CC(C)N(CCCO)C(=O)Nc1cccc(C#N)c1 38099764 QRYJQGVEKBOOPI-UHFFFAOYSA-N 261.325 2.183 30 40 CEEB CC(C)c1cc(CN/C(=N/C2CC2)NC2CC2)on1 80882350 CAHNTLYHEMWOJO-UHFFFAOYSA-N 262.357 2.158 30 40 CEEB Cc1cccc(OC[C@H](O)CNc2ccc(C#N)nc2)c1 91459504 KJLWJIQBPWFCHE-OAHLLOKOSA-N 283.331 2.114 30 40 CEEB CC(C)c1nc(/N=C(\O)COC2CCCC2)n(C)n1 71896336 PNJWKBCDFABJBW-UHFFFAOYSA-N 266.345 2.486 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1C[C@@H](C)C[C@H](C)C1 35074978 CAFOVVIQRMNLMA-KKUMJFAQSA-N 267.413 2.144 30 40 CEEB N#Cc1cnc(O[C@@H]2CN3CCC2CC3)c(Cl)c1 585651246 BNJINEHBVLSWJT-GFCCVEGCSA-N 263.728 2.080 30 40 CEEB COc1ccccc1N/N=C1\COC(C)(C)CC1=O 18044897 PKOLYRAASKBVEU-LFIBNONCSA-N 262.309 2.231 30 40 CEEB CNc1c(/N=C/c2cccc([N+](=O)[O-])c2)c(C)nn1C 100273191 ABRWQIYJPKWBRH-OVCLIPMQSA-N 273.296 2.429 30 40 CEEB C[C@@H]1CN(CCC(=O)Nc2sccc2C#N)[C@H](C)CO1 40501454 INEOJYWVNZWDAC-GHMZBOCLSA-N 293.392 2.058 30 40 CEEB Nn1c[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21 4866015 QTTUVZZVUQGSKH-UHFFFAOYSA-N 286.742 2.179 30 40 CEEB N#Cc1ccc(S[C@@H](C(N)=O)c2ccccc2)nc1 24774078 JPQUJYVPOZRCKY-CYBMUJFWSA-N 269.329 2.272 30 40 CEEB Cc1noc(C)c1[C@H](C)C(=O)N(C)C1(C#N)CCC1 65611044 RJQBVSATHARUBS-VIFPVBQESA-N 261.325 2.300 30 40 CEEB N#Cc1c(F)cccc1NCCCCN1CCC[C@@H]1CO 71893769 ILRWLLCZGGDJDA-CYBMUJFWSA-N 291.370 2.346 30 40 CEEB CN(CC1CC1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O 83859085 HOJBTBWQMUONBT-HNNXBMFYSA-N 269.348 2.005 30 40 CEEB CC#CCCNC(=O)CSCc1ccc(C#N)cc1 95996799 PWBYEZSEVJXZQA-UHFFFAOYSA-N 272.373 2.321 30 40 CEEB C[C@H](c1ccsc1)N1CCN(c2nccnc2C#N)CC1 95943148 NRTCJGRNXDADNO-GFCCVEGCSA-N 299.403 2.293 30 40 CEEB CC(C)c1nc(NC(=O)c2cccc(CC#N)c2)n(C)n1 78912818 YCSLIGTWMOIGSU-UHFFFAOYSA-N 283.335 2.257 30 40 CEEB C=CCNC(=O)[C@H](C)N(C)Cc1ccccc1Cl 44874204 WRVVENGXHSURBH-NSHDSACASA-N 266.772 2.463 30 40 CEEB N#Cc1cc(-n2cnnc2)ccc1N1CCCCC1 226279892 UMWHPSKMQKNCEN-UHFFFAOYSA-N 253.309 2.129 30 40 CEEB C=CCn1nnnc1SCC(=O)c1ccc(F)c(C)c1 96455714 DZXULXDYQXDLJM-UHFFFAOYSA-N 292.339 2.282 30 40 CEEB N#Cc1nccnc1NCCOC1CCCCCC1 71911131 UENGPQFYSKVNSJ-UHFFFAOYSA-N 260.341 2.500 30 40 CEEB Cc1nc2cc3ccccc3cc2c(=O)n1/N=C/N(C)C 4071388 HGMREMUDXLBMNU-LICLKQGHSA-N 280.331 2.211 30 40 CEEB O=C(NCC#Cc1ccccc1)c1cccc2cn[nH]c12 32754657 HMFADIQZAQGWFE-UHFFFAOYSA-N 275.311 2.344 30 40 CEEB CCOC1=C(Cl)C(=O)C(OCC)=C(Cl)C1=O 1710608 IXCUULHJQDWEKS-UHFFFAOYSA-N 265.092 2.112 30 40 CEEB OCc1ccccc1CN/C(=N/C1CC1)NCc1ccco1 95350498 IUHVLJAHYJRFGA-UHFFFAOYSA-N 299.374 2.170 30 40 CEEB C=CCN(CC=C)C(=O)Cn1ccc(-c2ccco2)n1 95395002 LUZYIVWTFBWGBI-UHFFFAOYSA-N 271.320 2.344 30 40 CEEB N#Cc1ccc(NCCNc2ccccc2[N+](=O)[O-])nc1 12517013 HCOHUTBNZTWQFM-UHFFFAOYSA-N 283.291 2.385 30 40 CEEB Cc1ccc(C(=O)NCCNc2ncccc2C#N)cc1F 24214964 KGSONTAZIAFHBX-UHFFFAOYSA-N 298.321 2.243 30 40 CEEB CCc1nnsc1C(=O)N[C@@H](C)c1ccc(C#N)cc1 26123248 IBFXNHWLDAUIDO-VIFPVBQESA-N 286.360 2.463 30 40 CEEB C#CCN(Cc1ccco1)C(=O)Cc1cccc(OC)c1 58007914 DXYHXPWZUYQKBV-UHFFFAOYSA-N 283.327 2.493 30 40 CEEB NC(=S)N/N=C1/C(=O)c2ccccc2-c2ccccc21 100846164 BMKLICMDLLQCGD-GHRIWEEISA-N 281.340 2.087 30 40 CEEB CCC1CCC(=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)CC1 4616218 XWHHCWIAASAVHJ-LHIURRSHSA-N 297.380 2.005 30 40 CEEB C=CCN1C(=O)C2(OCCO2)c2cc(Cl)ccc21 8047162 ZZDPLFDFULBOPZ-UHFFFAOYSA-N 265.696 2.072 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C\c2ccc(Cl)cc2)n1 31667451 VHROUCLVTSMYCM-AUWJEWJLSA-N 262.700 2.178 30 40 CEEB C=CCOC(=O)c1cc(Br)cc2n[nH]nc12 73633939 WSCFQSVKKZFPQR-UHFFFAOYSA-N 282.097 2.063 30 40 CEEB Cc1cccc(-n2nc(C#N)c(N3CCCC3)n2)c1 256048271 RVZVWWJXIDSVEO-UHFFFAOYSA-N 253.309 2.048 30 40 CEEB CCCCCCCC(=O)NC[C@@](C)(O)c1cnn(C)c1 101252185 CFNGMQYOQLWEML-OAHLLOKOSA-N 281.400 2.104 30 40 CEEB N#Cc1ccccc1CCN1C(=O)c2ccccc2C1=O 383877 UMULLVXBFIEORJ-UHFFFAOYSA-N 276.295 2.397 30 40 CEEB N#Cc1ccc(CN2CCN(c3ccccn3)CC2)c(F)c1 12692709 QRLZWOGEAZHAHN-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1F 58315464 MVZQXZNLAUJDNY-UHFFFAOYSA-N 275.327 2.214 30 40 CEEB Cc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1 13477718 DJKFXOPMJDYEBZ-RIYZIHGNSA-N 273.365 2.049 30 40 CEEB CC(C)c1cccc(S(=O)(=O)N[C@H](C)C#N)c1 95439282 ZVHQVPWRHLNLQC-SNVBAGLBSA-N 252.339 2.000 30 40 CEEB Cc1nc2n(n1)[C@H](c1ccccn1)C1=C(C[C@H](C)CC1=O)N2 14164977 DHOZCICPLWWADQ-BJOHPYRUSA-N 295.346 2.250 30 40 CEEB O=[N+]([O-])c1cccc(/C=N/NC2=NCCCCC2)c1 5574485 MELRKOJMXILROJ-XNTDXEJSSA-N 260.297 2.491 30 40 CEEB C#CCNC(=O)CSCc1ccc(Cl)cc1 15378274 PYLZDSHRZDJQJN-UHFFFAOYSA-N 253.754 2.323 30 40 CEEB C=C(C)CNC(=S)NC1=NN(c2ccccc2)CC1 7622822 JWKVXNXSZGAWGE-UHFFFAOYSA-N 274.393 2.250 30 40 CEEB C=CCNC(=O)Nc1ccnn1-c1ccccc1C 96491552 XUFDOPLBNOVLHC-UHFFFAOYSA-N 256.309 2.488 30 40 CEEB Cn1cnc(CNc2ccc(C(F)(F)F)c(C#N)c2)n1 97145423 JEWJCSUABRTIJT-UHFFFAOYSA-N 281.241 2.318 30 40 CEEB Cc1cc(C(=O)Nc2ccccc2C#N)c2cnn(C)c2n1 36616943 MIBAMWCQNUDLRH-UHFFFAOYSA-N 291.314 2.401 30 40 CEEB C=CCn1c(N)nnc1SCc1ccc(F)cc1 45022923 BJQKATGMRZDEIQ-UHFFFAOYSA-N 264.329 2.478 30 40 CEEB N/C(=N\O)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1 72284264 KCRYXOCXJNJXSM-UHFFFAOYSA-N 297.274 2.233 30 40 CEEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1 229791339 HASCZOCJFIQCNO-HJAZBQCSSA-N 280.327 2.218 30 40 CEEB Cn1nc(OCC(F)(F)F)c2ccc(C#N)cc21 225773096 QPCKXGNJEKTSNB-UHFFFAOYSA-N 255.199 2.386 30 40 CEEB Cc1cc(OCCOc2cccc(C#N)c2)nn1C 96501097 KCOUEKSAAMATAR-UHFFFAOYSA-N 257.293 2.058 30 40 CEEB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2C#N)n(C)n1 40512291 XAWJZRDRMQDCFM-NSHDSACASA-N 284.319 2.006 30 40 CEEB Cn1ncc2c1CC/C(=C\c1ccc(C(=O)O)cc1)C2=O 58308181 GWFZUNYQPXOFHL-XYOKQWHBSA-N 282.299 2.331 30 40 CEEB COC(=O)C1=C(N)c2ccccc2[C@@]1(C#N)c1ccccc1 20405641 KFLDWHRPRZSDAU-GOSISDBHSA-N 290.322 2.353 30 40 CEEB C/N=C(/NCc1cccc(OCC(F)F)c1)NC(C)C 72612740 PSXYBCSRQJOXDT-UHFFFAOYSA-N 285.338 2.404 30 40 CEEB CCc1nc(=O)c(C#N)nn1-c1ccc(C(F)(F)F)cc1 5274203 HSGSVOSMNCETBA-UHFFFAOYSA-N 294.236 2.080 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccs1)C31CC1 16671345 SUBXVCSFGGVOCV-CMIMYOGSSA-N 298.367 2.279 30 40 CEEB N#Cc1nccnc1N1CCC(c2ccc(O)cc2)CC1 72082154 SLSCBGYZHBBFDX-UHFFFAOYSA-N 280.331 2.438 30 40 CEEB C[Si](C)(C)C#C[C@@H](O)C[S@@](=O)c1ccccc1 195767749 QNQPBFFEHACGBI-MLGOLLRUSA-N 266.438 2.036 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1ccccc1 96186259 YKONCOKXVVBHHB-HZPDHXFCSA-N 298.386 2.007 30 40 CEEB CC(=O)Nc1ccc(C(=O)OCC2(CC#N)CC2)cc1 96442785 UTBPXSGLQVRAKG-UHFFFAOYSA-N 272.304 2.496 30 40 CEEB N#Cc1nc(N[C@H]2CCC[C@H]2C(=O)O)ccc1Cl 900978491 IMMMGYJXLWYYGB-APPZFPTMSA-N 265.700 2.272 30 40 CEEB CCO/C=C(\C)CC1([N+](=O)[O-])C(=O)c2ccccc2C1=O 1611680 JXLWJLMJUDPALC-MDZDMXLPSA-N 289.287 2.412 30 40 CEEB C=C(C(=O)OC)[C@H](CO)C/C=C(\C)C[C@@H]1C[C@H](C)C(=O)O1 2332243431 XPTUTYQKJWGDQJ-VWILBBCYSA-N 296.363 2.002 30 40 CEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1)[C@H]1C=C[C@H]2CC1 100175951 HASCZOCJFIQCNO-YYXQTYDJSA-N 280.327 2.218 30 40 CEEB N#CCc1ccc(NC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)cc1 101547288 NVEVKSOLDLLXBZ-SDADXPQNSA-N 299.374 2.281 30 40 CEEB CC[C@@H]1CN(C(=O)/C=C/c2cccc(C#N)c2)CCO1 33005148 SJVCZPLBZYQXDO-LQYUOIDQSA-N 270.332 2.209 30 40 CEEB CSc1ccc(O[C@@H](C)C(=O)N(C)CC#N)cc1 76984409 NYAUENMTVIDEOM-JTQLQIEISA-N 264.350 2.158 30 40 CEEB COc1cc(/C=N/C[C@@H]2CCCO2)cc(OC)c1OC 3194413 WIAOFHKVGSWKDY-RGZVIEDOSA-N 279.336 2.310 30 40 CEEB CSc1ccc([C@H](CNC(C)=O)C(C#N)C#N)cc1 1701439 ZRESBZXLGMLBQW-AWEZNQCLSA-N 273.361 2.292 30 40 CEEB CSC(=N\N=C/c1ccc2c(c1)OCO2)/N=C/N(C)C 104245020 MZZDNCNLUGOOQP-UHVOUMHOSA-N 292.364 2.058 30 40 CEEB O=C1C(=NNc2ccccc2)C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 104121268 VVVBWLRRBFSKHI-XRRVDJEJSA-N 266.300 2.045 30 40 CEEB N#Cc1ccccc1COc1cccc(-n2cnnn2)c1 12773697 IIKAASPQIOJUFP-UHFFFAOYSA-N 277.287 2.113 30 40 CEEB Nc1cccc(C(=O)OC/C(=N\O)c2ccccc2)c1 102519808 PXQLNVKMHUYPBA-SAPNQHFASA-N 270.288 2.304 30 40 CEEB N#Cc1ncn(CCC(=O)Nc2cccc3ccccc23)n1 12812951 YPPFTRORCDPJKQ-UHFFFAOYSA-N 291.314 2.332 30 40 CEEB Cc1ccsc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 409406560 KLBLPKLCMHPJDT-XRRVDJEJSA-N 286.356 2.198 30 40 CEEB CC[C@H](CC(=O)N1CCOC[C@H]1C#N)c1ccccc1 81739797 WMXHHHJZNLBUCY-UKRRQHHQSA-N 272.348 2.321 30 40 CEEB CCc1nc(CC(=O)N[C@@H](C#N)CC(C)C)cs1 69529640 UPGCUVSOCXILEO-SNVBAGLBSA-N 265.382 2.302 30 40 CEEB C=CCNC(=O)c1ccc(Cn2ccnc2C)cc1 38832470 BCULMWHSSRFTDM-UHFFFAOYSA-N 255.321 2.156 30 40 CEEB N#CCc1cc(Br)c2c(c1)OCCO2 95863146 BDWOWSKYNMHXST-UHFFFAOYSA-N 254.083 2.286 30 40 CEEB CCOc1ccc(N/C(=N/C)NCCOC)cc1OCC 75611989 ONFQBCNPFWDYJB-UHFFFAOYSA-N 295.383 2.118 30 40 CEEB C=CCSc1nc2cc(F)ccc2c(=O)n1C 888107031 JYKVXUVAFNUDBF-UHFFFAOYSA-N 250.298 2.351 30 40 CEEB O=C(O)[C@@H](CCCCN=C(S)S)N=C(S)S 5828605 HBGGTXRYQJIYDU-RXMQYKEDSA-N 298.480 2.041 30 40 CEEB CC1=CC(=O)[C@H](/C(C)=N/Nc2ccccc2)C(=O)O1 100716488 OVHCMEBHXQUHKE-LERPTODRSA-N 258.277 2.120 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1F)NC(=S)N2 5257592 CJSHYZLCQMIUNG-CYBMUJFWSA-N 276.336 2.352 30 40 CEEB Cc1nnc(CN2CCC(C#N)(c3ccccc3)CC2)o1 1848694847 HJCCTRXUIZVLIN-UHFFFAOYSA-N 282.347 2.435 30 40 CEEB C[C@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)[C@@H](C)CO1 106833769 WSDUHBRMKKVSNZ-KBPBESRZSA-N 296.374 2.488 30 40 CEEB N#Cc1ccc(N2CC[C@@H](OC(=O)C3CCC3)C2=O)cc1 95347470 JJFVJGBQLPUDJN-CQSZACIVSA-N 284.315 2.007 30 40 CEEB C=CC/N=C/c1c(NCC=C)nc2ccc(C)cn2c1=O 1793992 BPOKMFNIOITIED-LICLKQGHSA-N 282.347 2.206 30 40 CEEB N#Cc1c(F)cccc1N1CCCC[C@@H]1Cn1cncn1 72276499 LUDGJSSZQZTDQR-GFCCVEGCSA-N 285.326 2.348 30 40 CEEB Cc1cccc(Cn2nc(C)c(C)c(C#N)c2=O)c1 7384905 SWRLKESFLOAZJS-UHFFFAOYSA-N 253.305 2.089 30 40 CEEB C=CCCO[C@@H](C)C(=O)NCc1cn2c(C)cccc2n1 68569302 UZNZAKLPMYYOHW-ZDUSSCGKSA-N 287.363 2.240 30 40 CEEB CC[C@](C)(C#N)NC(=O)COc1ccccc1F 69417700 PCJRBXGPTIRUJM-CYBMUJFWSA-N 250.273 2.013 30 40 CEEB C/N=C(/NC)N(C)Cc1ccccc1Br 73742226 GXKLCSGPDBWNRS-UHFFFAOYSA-N 270.174 2.086 30 40 CEEB CC[C@H](OC1CCCC1)C(=O)N(C)C[C@@H](C)C#N 89941832 BZDOUVDGRHFBNN-AAEUAGOBSA-N 252.358 2.342 30 40 CEEB CCCCCCCNC(=O)C(=O)NCCCCC 408707348 NFJAHUNYPIBOSE-UHFFFAOYSA-N 256.390 2.379 30 40 CEEB O=C[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 218042644 SVWDQIOLCNLHNF-HRCADAONSA-N 286.352 2.441 30 40 CEEB CC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 225791734 OSIQYWHDEKMCBN-OAHLLOKOSA-N 290.319 2.237 30 40 CEEB C#CCOC(=O)c1snnc1-c1ccc(F)cc1 223841826 CYWVUOPKCUFYLJ-UHFFFAOYSA-N 262.265 2.134 30 40 CEEB N#Cc1ccc(C(=O)N(C[C@@H]2CCOC2)C2CC2)cc1 46936702 JPZDEPRCOUWPRE-ZDUSSCGKSA-N 270.332 2.199 30 40 CEEB Cc1cc(Cl)ccc1S(=O)(=O)Nc1n[nH]cc1C#N 91052421 KYTOYNOQSWANDV-UHFFFAOYSA-N 296.739 2.044 30 40 CEEB CCN(CCC#N)Cn1ncc2cc(C(=O)OC)ccc21 58341442 DFNVPYKPJUSIBZ-UHFFFAOYSA-N 286.335 2.016 30 40 CEEB C/N=C(/NCCCO[C@H](C)c1ccccc1)N(C)C 95959962 AKVBEAGQTSGMMW-CYBMUJFWSA-N 263.385 2.291 30 40 CEEB COC(=O)[C@]1(COCc2ccccc2)CCC[C@@H]2O[C@@H]21 5808646 DMQXLAPMSKEJED-DZKIICNBSA-N 276.332 2.314 30 40 CEEB O=C1C2=C(C(=O)c3ccccc31)N1CCCN=C1S2 56251 VOCKAWBWTNQRKN-UHFFFAOYSA-N 270.313 2.086 30 40 CEEB C=CCNC(=O)CSc1nc(-c2ccc(C)cc2)n[nH]1 21814453 GHWSCZPRRHIRLA-UHFFFAOYSA-N 288.376 2.174 30 40 CEEB Cc1ccc([C@H]2[C@@H]3CCC(=O)C=C3CN2C=O)cc1O 1714077 FUUBBTMQJIYSGB-ZBFHGGJFSA-N 271.316 2.119 30 40 CEEB C=CCN(CC=C)C(=O)CCn1cc(Cl)cn1 27969083 BCLRFBNYKDQKHF-UHFFFAOYSA-N 253.733 2.127 30 40 CEEB CC[C@@H]1S/C(=N/N=C/c2cccs2)NC1=O 4567309 DYZHYKFJGZSKQZ-KIFNTFBYSA-N 253.352 2.080 30 40 CEEB N#CCN(C(=O)CCOC1CCOCC1)c1ccccc1 84549091 UDBDBZLSKIMQOR-UHFFFAOYSA-N 288.347 2.129 30 40 CEEB CCCCCCCCCCNC(=O)C(=O)NCC 408708147 OKMPWEGICMUREI-UHFFFAOYSA-N 256.390 2.379 30 40 CEEB C[C@@H](O)[C@H]1CCCCN1Cc1ccc(F)cc1C#N 69879543 WKNMKKJUTTVYRL-IAQYHMDHSA-N 262.328 2.433 30 40 CEEB CC(C)(O)[C@@H]1CCCN1Cc1ccc(F)c(C#N)c1 96486808 LOHOAANTHJIASV-AWEZNQCLSA-N 262.328 2.433 30 40 CEEB CCCCCOc1ccc(/C=N/NC(N)=S)cc1 5236905 LQODCVDJKVZCIF-XNTDXEJSSA-N 265.382 2.423 30 40 CEEB CCCN1CNC(=Nc2nc(C)c3ccc(C)cc3n2)NC1 19324434 AZJKJCRQVCUIKZ-UHFFFAOYSA-N 298.394 2.054 30 40 CEEB N#Cc1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1 12799264 HEZIBKKAYAKXNN-MDZDMXLPSA-N 291.310 2.309 30 40 CEEB CCCCNC(=S)N(C)/N=C/c1ccc(O)c(OC)c1 3311408 XQWBOGFVOJSTOE-MHWRWJLKSA-N 295.408 2.341 30 40 CEEB N#CCSc1nsc2sc(C#N)c(N)c12 2315309 WFVMTOBQQDWVFK-UHFFFAOYSA-N 252.349 2.427 30 40 CEEB C=CCNc1cnn(CC(=O)C(C)(C)C)c(=O)c1Cl 4060526 CEFQCHLCQNNNCZ-UHFFFAOYSA-N 283.759 2.110 30 40 CEEB Cc1ccc(S(=O)(=O)ON/N=C/c2ccccc2)cc1 4127701 FXQCDQFJCRZKLI-RVDMUPIBSA-N 290.344 2.239 30 40 CEEB N#Cc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 6270371 JJOZLDHIKHAJMM-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)c1csnn1 89960230 YXXNOWJAQSXTSQ-UHFFFAOYSA-N 287.348 2.484 30 40 CEEB C[Si](C)(C)C#C/C=N\c1nnn(-c2ccccc2)n1 195796222 PJQXZAUOILRQNU-UVTDQMKNSA-N 269.384 2.245 30 40 CEEB COc1ccc(/C=N\n2cnnc2N=[N+]=[N-])c(OC)c1 227149376 FKZHLAVDORVYQC-NSIKDUERSA-N 273.256 2.119 30 40 CEEB C[C@@H](CN1CC(O)(CC#N)C1)c1cccc(Cl)c1 191919116 QIYBUHFZEJPYGB-NSHDSACASA-N 264.756 2.404 30 40 CEEB N#Cc1cnc(N2CCC[C@H]([C@@H]3CCNC3)C2)c(Cl)c1 333865856 QYEDTUCFOFKMKN-OLZOCXBDSA-N 290.798 2.433 30 40 CEEB CC#CCN(C)C[C@@H](c1cccs1)N1CCOCC1 95961353 HIYJMSZURQBHGJ-AWEZNQCLSA-N 278.421 2.077 30 40 CEEB Fc1ccc(N/N=C/Cc2nnnn2-c2ccccc2)cc1 4370563 XLXARJMGLCOTHP-GZTJUZNOSA-N 296.309 2.442 30 40 CEEB C/C(=N\NC(=S)NCc1ccccc1)c1ccncc1 6312553 NIUNLJRJNOFLMT-LDADJPATSA-N 284.388 2.470 30 40 CEEB C[C@](O)(C#CCN1CCCCC1)[C@H]1C[C@H]2C=C[C@H]1C2 100223143 YBFNITOTPFSZHY-QAETUUGQSA-N 259.393 2.439 30 40 CEEB C#CCNC(=O)c1sc(-c2ccccc2)nc1C 21903404 JVZRBXGGQUQDNS-UHFFFAOYSA-N 256.330 2.482 30 40 CEEB Cc1[nH]nc(O)c1[C@H](c1ccc(F)cc1)C(C#N)C#N 296196 UIAJOCZBHBAILP-CYBMUJFWSA-N 270.267 2.358 30 40 CEEB CCOC(=O)[C@H](C)[C@H](C#N)c1nc2ccccc2n1C 12560518 QTQMSQXHEZHWES-MNOVXSKESA-N 271.320 2.380 30 40 CEEB Cc1cnc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)cn1 77380227 NSRAFSSWKRGKHY-UHFFFAOYSA-N 283.335 2.466 30 40 CEEB COCCNc1ccccc1CNc1nccnc1C#N 95417587 ILVYECZOSVLBDF-UHFFFAOYSA-N 283.335 2.019 30 40 CEEB C[C@@H](C#N)Sc1nnnn1-c1ccc(Cl)cc1 3493130 HJGNPUDQYBRDNU-ZETCQYMHSA-N 265.729 2.320 30 40 CEEB COCCN1[C@@H](C)CN(Cc2cc(C#N)cs2)C[C@H]1C 93479266 YMMVFMWERHPFES-BETUJISGSA-N 293.436 2.161 30 40 CEEB C=CCNC(=S)NNC(=S)Nc1ccc(C)cc1C 4550749 CDANKFMSQHZIAP-UHFFFAOYSA-N 294.449 2.155 30 40 CEEB C[C@@H](Nc1ncccc1C#N)C(=O)N1CCCC[C@H]1C 69489932 IZMNODHMEKRAIY-VXGBXAGGSA-N 272.352 2.155 30 40 CEEB N#CCC[C@]12CCC(=O)N1Cc1sccc1C2=O 62702381 LGIFJCGHOTXCRN-CYBMUJFWSA-N 260.318 2.109 30 40 CEEB N#Cc1ccc(N(C[C@H]2CCOC2)C2CC2)c([N+](=O)[O-])c1 97145576 YNTCXCAYZJSHGV-GFCCVEGCSA-N 287.319 2.472 30 40 CEEB N#Cc1cccc(C#N)c1I 95932973 SPLLRCOCMJCQIW-UHFFFAOYSA-N 254.030 2.035 30 40 CEEB N#Cc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)nsc32)cc1 66091344 CSJPSHZOLZKISL-SECBINFHSA-N 299.311 2.187 30 40 CEEB C=CCN1CCC[C@]12CCCN(C(=O)c1cccn1C)C2 96214865 HXEBXTLPLDTOFK-KRWDZBQOSA-N 287.407 2.282 30 40 CEEB C=CCn1c(Br)nc(C)c1C(=O)OCC 96524076 FAWZRDVQLLSUGG-UHFFFAOYSA-N 273.130 2.317 30 40 CEEB N#CCCCn1cnc2cccc(Br)c2c1=O 91010390 JPVTYCAYQVCVAQ-UHFFFAOYSA-N 292.136 2.463 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@]2(c3ccncc3)O[C@H]2C1 252483405 FAVNUCIWHGJTFL-WFASDCNBSA-N 276.336 2.317 30 40 CEEB CO[C@@H](C)C(=O)Nc1ccc(OC(F)(F)F)c(C#N)c1 283127074 YYJZSKWHTPWEFG-ZETCQYMHSA-N 288.225 2.430 30 40 CEEB Cc1nc([C@@H]2CCCN2CCOc2cccc(C#N)c2)no1 75573084 YVXDCMFLMOQQOT-HNNXBMFYSA-N 298.346 2.466 30 40 CEEB CSCC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(=O)O 6669324 FWZAPDSDUJYOPN-NSHDSACASA-N 295.320 2.085 30 40 CEEB CC(C)N1CCC(NC(=O)c2cccc(C#N)c2)CC1 12903606 LJDBJXZWBNRKHB-UHFFFAOYSA-N 271.364 2.161 30 40 CEEB COc1cccc([C@H]2Nc3ccccc3C(=O)N2O)c1O 204445 ALSPBPOXXIUURS-AWEZNQCLSA-N 286.287 2.357 30 40 CEEB COc1ccc(C(=O)c2c(N)c(C#N)c3n2CCC3)cc1 12420433 ZPAWPFYBRZUTGR-UHFFFAOYSA-N 281.315 2.128 30 40 CEEB C[C@@H]1CCCC[C@@H]1NC(=O)CO/N=C(/N)C1CCCC1 47272713 DUWTUINESSIIHU-YPMHNXCESA-N 281.400 2.160 30 40 CEEB COC(=O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)cc1 23402402 QTAKCESTOSKHRU-QGMBQPNBSA-N 296.286 2.207 30 40 CEEB COc1c([C@H]2CCCN2c2ncccc2C#N)c(C)nn1C 72276564 JCFGNNCTJZTROL-CYBMUJFWSA-N 297.362 2.345 30 40 CEEB COCCN/C(=N/C1CC1)NCc1cc2ccccc2o1 72271807 ZCSKEMXPCWZBND-UHFFFAOYSA-N 287.363 2.277 30 40 CEEB CC(=O)c1cc(C#N)c(N2C[C@@H](C)O[C@H](C)C2)nc1C 20219161 VXNPUBDUCLMYPK-NXEZZACHSA-N 273.336 2.078 30 40 CEEB COC(=O)CSc1nc2c(cc1C#N)CCCC2 4080710 VTJFAQWPTSXAIP-UHFFFAOYSA-N 262.334 2.097 30 40 CEEB N#Cc1c(Nc2ccccc2)nc2ccccn2c1=O 4358329 JKVNCIGFNSCAQX-UHFFFAOYSA-N 262.272 2.310 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1cccs1 5382174 IAAVEJBBTXOGJV-JLHYYAGUSA-N 280.374 2.451 30 40 CEEB Cc1ncc([N+](=O)[O-])n1Cc1cn2ccccc2c1C#N 65693859 KCPXUOPKPOUTJW-UHFFFAOYSA-N 281.275 2.272 30 40 CEEB C=CCN1CCN(C(=O)c2csc(C)c2C)CC1 16990820 NICYCSAPDQAJSF-UHFFFAOYSA-N 264.394 2.309 30 40 CEEB N#Cc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)nc1 71821788 KCXPGYBJCQEZRS-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB CO[C@H]1CCC[C@@H]1OC(=O)COc1ccccc1C#N 69661648 XGTPZTAXQPIGHT-KBPBESRZSA-N 275.304 2.048 30 40 CEEB N#CC1(C(=O)N2CC[C@]3(CCOC3)C2)CCCCC1 98019147 BOLSMNVUMOGLMQ-AWEZNQCLSA-N 262.353 2.099 30 40 CEEB N#Cc1cnc(Oc2ccc3c(c2)CCC3=O)cn1 225439717 ZANQKEYKHOYQKB-UHFFFAOYSA-N 251.245 2.269 30 40 CEEB CC1(C)C(/C(O)=N/S(=O)(=O)CC2CC2)C1(C)C 80292606 JPAHUTSCZVYGME-UHFFFAOYSA-N 259.371 2.365 30 40 CEEB O=S(=O)(/N=C(\O)C1CC=CC1)c1ccc(Cl)cn1 96420376 MKTITNOESVVAFT-UHFFFAOYSA-N 286.740 2.346 30 40 CEEB CC(C)(O)[C@@H]1CCCN1C(=O)Nc1cccc(C#N)c1 89761613 ORFOVRRYDLKALL-ZDUSSCGKSA-N 273.336 2.325 30 40 CEEB CCN1OC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1=O 1549161465 HPJZGJNOEWTULL-UHFFFAOYSA-N 299.374 2.077 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1cc(=O)n2ccccc2n1 1775973179 JMMQHCADIKOJQJ-BETUJISGSA-N 267.332 2.382 30 40 CEEB N/C(=N/N=C\c1ccc(Cl)cc1)c1ccccn1 5906008 WKJCROHTHBIYTJ-MFOYZWKCSA-N 258.712 2.474 30 40 CEEB C=CCNC(=O)Nc1c[nH]c2cc(Cl)ccc2c1=O 13565957 RZKCSOYPPBSZMS-UHFFFAOYSA-N 277.711 2.489 30 40 CEEB N#Cc1nc2c([n+]([O-])c1N)CCC/C2=C/c1ccccc1 17060335 HFGOERGOGIQMLX-XFXZXTDPSA-N 278.315 2.046 30 40 CEEB C=CCNC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2 8276877 SSTYWWMAIOFVGN-ONEGZZNKSA-N 279.723 2.427 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCO[C@@H](C)C1 11497923 WYGPIELRVKLUET-NSHDSACASA-N 299.330 2.111 30 40 CEEB COc1cccc([C@@H]2CC(=O)C=C(NN(C)C)C2)c1 118544 LQVQQANFZDWYMI-LBPRGKRZSA-N 260.337 2.092 30 40 CEEB CC(C)CN(C)S(=O)(=O)c1ccc(Cl)cc1C#N 78903923 FMXBDMLBWHPNTR-UHFFFAOYSA-N 286.784 2.488 30 40 CEEB CSC1=N[C@H](c2ccc([N+](=O)[O-])o2)C(C(C)=O)=C(C)N1 6272810 GITJNQYLORELSX-LLVKDONJSA-N 295.320 2.414 30 40 CEEB N#C[C@H](CN1CCc2ccccc2C1)[C@@H](O)c1ccncc1 12537011 AAKNPQBQTLIYBB-MSOLQXFVSA-N 293.370 2.313 30 40 CEEB O=C(O)[C@@H](Cc1ccccc1)/N=C/c1ccc(O)cc1O 24717769 OVUZTCHQFQALSR-NGWPFTMJSA-N 285.299 2.213 30 40 CEEB C=CCNC(=O)NCc1cc(OC)ccc1Br 49338862 OIFDMEQBBLOZMR-UHFFFAOYSA-N 299.168 2.443 30 40 CEEB CO/N=C/N(OC)C(=O)Nc1ccc(Cl)cc1 4002015 PLDABOMLAZCUCL-KPKJPENVSA-N 257.677 2.325 30 40 CEEB O=c1[nH]ncc(N/N=C\[C@@H]2CC=CCC2)c1Br 4483110 QDARSAKWKPQOII-NWKJQJTJSA-N 297.156 2.286 30 40 CEEB CCCCCCCC[S@@](=O)[C@H]1CCS(=O)(=O)C1 17297546 LVQLIPAPFDQCOI-LRDDRELGSA-N 280.455 2.283 30 40 CEEB COc1cc(Nc2ccc(C#N)nn2)cc(OC)c1OC 301830103 HGLUSJCRQBBLEY-UHFFFAOYSA-N 286.291 2.118 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccsc1 96056522 RADCJWQMDLNIQG-CHWSQXEVSA-N 290.388 2.140 30 40 CEEB O=C1/C(=C/c2cnn(CC(F)F)c2)Oc2cc(O)ccc21 256053148 QGBKLCZKOHWNKU-BASWHVEKSA-N 292.241 2.470 30 40 CEEB N#CC1CCN(C(=O)c2cncc(Br)c2)CC1 61585914 XBBDTSYHDYJAEY-UHFFFAOYSA-N 294.152 2.220 30 40 CEEB CC(C)(O)C#C[C@](O)(c1ccccc1)C(F)(F)F 2379318 UUTIRLQVEFFRKS-LBPRGKRZSA-N 258.239 2.211 30 40 CEEB CSc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1 12371909 YGCCFCMULOZKPW-UHFFFAOYSA-N 282.328 2.089 30 40 CEEB N#Cc1c(N)nc(Cl)c(C#N)c1-c1ccc([N+](=O)[O-])o1 19144042 PMVXSIXXNUYBON-UHFFFAOYSA-N 289.638 2.229 30 40 CEEB CC1(C)OB(c2ccc3c(c2Cl)NCCO3)OC1(C)C 200783322 GWKYJFILHVNGEL-UHFFFAOYSA-N 295.575 2.444 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc([N+](=O)[O-])c1 190090 SDQCSZASOFPNQA-ZDUSSCGKSA-N 299.290 2.064 30 40 CEEB N#Cc1ccc(CN2CCCN(C3CCOCC3)CC2)cc1 96414921 HABXVFHRRAQDEZ-UHFFFAOYSA-N 299.418 2.245 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccccc2C)CC1 50024888 HVIPUIHPZMLYID-UHFFFAOYSA-N 256.349 2.279 30 40 CEEB CN(C)C[C@H](C#N)[C@H](O)c1ccccc1Br 20283384 JVEBGQMITZZSBU-CABZTGNLSA-N 283.169 2.184 30 40 CEEB in-vitro Cc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)c(C)c1 103502657 AAXFYDHYFJBPGE-CQSZACIVSA-N 270.332 2.248 30 40 CEEB O/C(COC1CCCC1)=N\c1nc(-c2ccccn2)n[nH]1 53528129 QOCXIIMJPOHCBZ-UHFFFAOYSA-N 287.323 2.414 30 40 CEEB CN(C)C(=O)[C@H](Nc1ccc(C#N)cn1)c1ccccc1 53581420 ITHVOHVVWIPKAH-OAHLLOKOSA-N 280.331 2.195 30 40 CEEB C=C(Cl)CN1CCC(C(=O)N(C)C(C)C)CC1 42293523 JGWVCUZCDNHJAH-UHFFFAOYSA-N 258.793 2.318 30 40 CEEB Cn1nc(C(F)(F)F)c(C#N)c1NCc1cccnc1 3052741 JOPUCBXVAYUOJS-UHFFFAOYSA-N 281.241 2.318 30 40 CEEB CS/C(=N/C#N)N1CCN(c2cccc(Cl)n2)CC1 3016327 ZTOOAWWMNHODDD-NTCAYCPXSA-N 295.799 2.057 30 40 CEEB CCCCNC(=O)O/N=C/C(=O)Nc1ccc(C)cc1 1957860 WQGOHADYHULWBY-MHWRWJLKSA-N 277.324 2.446 30 40 CEEB O=c1[nH]c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2[nH]1 1958184 RIPGJZADVSQEPD-VIZOYTHASA-N 298.258 2.221 30 40 CEEB N#Cc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1 11372289 CHLFKSDILGPZAU-UHFFFAOYSA-N 289.298 2.391 30 40 CEEB COC(=O)c1[nH]c2ccc(F)cc2c1/N=C/N(C)C 5091471 RFPADZCUKDVHAK-VIZOYTHASA-N 263.272 2.315 30 40 CEEB CCOC(=O)c1nnsc1N/N=C/c1ccc(F)cc1 4478295 MFTYRRNZGWWLKB-VGOFMYFVSA-N 294.311 2.300 30 40 CEEB C=CCn1nnc(C2(NC(=O)c3ccccc3)CCCC2)n1 96408058 MOLSDUXSDUBEER-UHFFFAOYSA-N 297.362 2.058 30 40 CEEB C[C@H](CC#N)N(C)C(=O)Nc1cccc(OCC(F)F)n1 97143273 WEVVQFCDGCRGSV-SECBINFHSA-N 298.293 2.491 30 40 CEEB CSc1nc(O)n(-c2ccc(C)cc2C)c(=O)c1C#N 34400674 CYOYZJQIVCUDOT-UHFFFAOYSA-N 287.344 2.149 30 40 CEEB Cc1cc(C)nc(N/N=C\c2cccc([N+](=O)[O-])c2)n1 33391465 FPSVXGIOBZEVDF-ZSOIEALJSA-N 271.280 2.448 30 40 CEEB CCCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 225858530 JKTVORUPBFPQNY-LBPRGKRZSA-N 288.395 2.153 30 40 CEEB CN(C)CC#CCNC(=O)c1cc(Cl)ccc1Cl 75164293 GCBSNTMQIYQAKM-UHFFFAOYSA-N 285.174 2.288 30 40 CEEB CCCS(=O)(=O)/N=C(\O)CCc1ccsc1 96416198 ULRFWANPIXQMCC-UHFFFAOYSA-N 261.368 2.377 30 40 CEEB CC/N=C(/NCCc1ccn(C(C)C)n1)NCC(C)C 95963028 NAWFPPVURXVQDF-UHFFFAOYSA-N 279.432 2.218 30 40 CEEB C=CCn1c(S)nnc1Cc1ccccc1OC 1889019160 MHWBLGCAKKVUCJ-UHFFFAOYSA-N 261.350 2.352 30 40 CEEB Cc1nc(N)c(C#N)c(-c2nc3ccccc3nc2C)n1 16265554 KLHMQUGMKLPZBC-UHFFFAOYSA-N 276.303 2.158 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O 8227549 HJWFXTPIVOHKFF-LFYBBSHMSA-N 268.729 2.490 30 40 CEEB Cc1ccccc1NCC(=O)NC1(C#N)CCCC1 40461244 MHMWEXLXHLHBHO-UHFFFAOYSA-N 257.337 2.360 30 40 CEEB O=C(Cc1cccc(OC(F)F)c1)/N=C1/NCCS1 78552346 CYMHECPFNZLIIC-UHFFFAOYSA-N 286.303 2.050 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1 12824392 TXDJWNHSYZDIBS-UHFFFAOYSA-N 299.351 2.324 30 40 CEEB Cc1ccn2c(=N)c(C#N)c(C(F)(F)Cl)nc2c1 4365004 YSMFHDFNHXGZQE-UHFFFAOYSA-N 268.654 2.282 30 40 CEEB CC[C@@H](C#N)NC(=O)/C=C/c1ccc2c(c1)CCO2 65591991 XDRYVNVGAJTMOK-BPJJOFIESA-N 256.305 2.053 30 40 CEEB N#CC1(NC(=O)CCc2ccc(Cl)cc2)CCOCC1 96406425 YKUMUFSGZAARAS-UHFFFAOYSA-N 292.766 2.462 30 40 CEEB N#CCCN(CC1CC1)S(=O)(=O)c1cccc(F)c1 69632584 RXUBQZFEHCWSQL-UHFFFAOYSA-N 282.340 2.140 30 40 CEEB COc1ccccc1NCC(=O)N[C@@](C)(C#N)C(C)C 8211026 BRPVBWYPEVSAOQ-HNNXBMFYSA-N 275.352 2.162 30 40 CEEB CCCCCCCCNC(=O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O 225644133 HREJOFFRDMHQKV-CRWXNKLISA-N 295.379 2.117 30 40 CEEB C#CCOc1c(C)cc(I)cc1C#N 225287388 BLXKDAXBTRPCKE-UHFFFAOYSA-N 297.095 2.483 30 40 CEEB CCCn1nc(Cc2ccccc2F)c(C#N)c1N 225830628 MDLDYKOFIUGBTK-UHFFFAOYSA-N 258.300 2.477 30 40 CEEB COC1=C(C(=O)c2ccccc2)C=C[C@](O)(OC)C1 95934990 AZXOQRSOWDOQJS-HNNXBMFYSA-N 260.289 2.065 30 40 CEEB C#C[C@@H](C)OC(=O)c1cncnc1-c1ccccc1 96013434 PHIYLHGUDRECQI-LLVKDONJSA-N 252.273 2.322 30 40 CEEB O=C(O)[C@@]1(F)[C@H](F)C(F)(F)C(F)(F)C1(F)F 97949856 KCIRACURDCXMQC-VRKGVYIXSA-N 258.064 2.037 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N[C@H](C1CCCC1)C(F)(F)F 96010003 BLBRBVNXMHOGLQ-VHSXEESVSA-N 298.330 2.329 30 40 CEEB COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1O 160708 SCNOYLZGBZEXSS-RQZCQDPDSA-N 296.282 2.031 30 40 CEEB C=CCNC(=O)Nc1cnc2ccc(OCC)nc2c1O 12117465 GOPRRIZWLYSMKP-UHFFFAOYSA-N 288.307 2.042 30 40 CEEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc2c(c1)OCO2 6335344 WOAMYECGWJXZNZ-VIZOYTHASA-N 286.247 2.165 30 40 CEEB N#Cc1c(=O)c2cccnc2n2c1[nH]c1ccccc12 1652638 LDVXHYQUSLZXER-UHFFFAOYSA-N 260.256 2.201 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 101357119 CRHXIZRVMKNXJI-TUVASFSCSA-N 290.322 2.260 30 40 CEEB COc1ccc(C#N)cc1CN1[C@@H](C)CCC[C@@H]1CO 95999294 PEHRUOQLLSPVOD-SWLSCSKDSA-N 274.364 2.302 30 40 CEEB C=CCNC(=O)Nc1ccc(Cn2ccccc2=O)cc1 56682636 AGHVDYDDJKZFSV-UHFFFAOYSA-N 283.331 2.204 30 40 CEEB CCCCO/C=C/C#C[C@@]1(O)C[C@@H](C)N(C)C[C@@H]1C 9242544 MBUQRHNOWHNVIX-PQQJHVPDSA-N 265.397 2.411 30 40 CEEB Cn1cc(/C=C/C(=O)c2ccc(N3CCOC3=O)cc2)cn1 58232550 WHWRFLPQQZDXRM-FARCUNLSSA-N 297.314 2.273 30 40 CEEB CC(=O)C1=C(C)N[C@H](S)[C@H](C#N)[C@H]1c1cccnc1 105296747 KFNDLAVULSACJJ-MRVWCRGKSA-N 273.361 2.027 30 40 CEEB C=CCNC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C 12776984 XZNNYAHANHNUAH-AWEZNQCLSA-N 290.363 2.240 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1c(C)noc1C)C2 107465561 MTOYRKDGLXPSJW-NWANDNLSSA-N 262.353 2.457 30 40 CEEB CN1C(=S)S[C@H](/[N+]([O-])=C/c2ccc(O)cc2)C1(C)C 2260843 AUEVXCXINKBHRK-LWHXSLQUSA-N 296.417 2.390 30 40 CEEB C/C(=N\Oc1cc(N)cc([N+](=O)[O-])c1)c1ccncc1 12846600 QRZFCJSWTIJCPR-CXUHLZMHSA-N 272.264 2.375 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(N3CCCC3)cc2)n1 36843669 XQAYUKRWWGLPOE-GZTJUZNOSA-N 297.362 2.125 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)/N=C(\O)[C@H]1C[C@H]1C 48621087 NPBIOVXNSQIQIC-XCBNKYQSSA-N 298.320 2.204 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(O)c1 5382171 UYUUVAYHSKZUMX-RVDMUPIBSA-N 290.344 2.095 30 40 CEEB Cc1cc(C)cc(OCCC(=O)N[C@H](C)CC#N)c1 69416360 NEMCIPWAPQJVTN-CYBMUJFWSA-N 260.337 2.491 30 40 CEEB Cc1nn(C)c(C)c1[C@H](C)NC(=O)C1(C#N)CCCC1 78996832 JJYYCAILQZMZNJ-JTQLQIEISA-N 274.368 2.298 30 40 CEEB N#Cc1ccc(NC[C@@H]2COC3(CCCCC3)O2)nc1 96492855 XYZYAOJOXHPKDI-CYBMUJFWSA-N 273.336 2.441 30 40 CEEB N#Cc1ccc(N=c2[nH]c([C@@H]3CCCNC3)cs2)cn1 585291734 BRERIDHRFJVQBC-SNVBAGLBSA-N 285.376 2.042 30 40 CEEB C[C@H](NCc1ccc(C#N)cc1)[C@@H](C)n1cccn1 69372010 IYADGOVPLUHCAC-QWHCGFSZSA-N 254.337 2.494 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@H]2C[C@H]2C)c1 48518114 MWEBGNUOPIFDCA-KOLCDFICSA-N 253.323 2.296 30 40 CEEB CC[C@H](C)[C@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)c1 96503203 WEDAGHCJBMCJDP-CABZTGNLSA-N 263.297 2.285 30 40 CEEB C=CCN1C(=O)CS/C1=N/N=C(/C)c1ccco1 1296583 RGRSVZMACMJJQA-BIUJSYTBSA-N 263.322 2.121 30 40 CEEB CC1(C)O[C@H](C=O)[C@H]2CC(=O)c3c(O)cccc3[C@]2(C)O1 5028863 YPAQTBZRNDBYEC-ZXIHIIQKSA-N 290.315 2.160 30 40 CEEB N/C(=N\O)c1cccc(OCc2cnc(Cl)s2)c1 14007849 OJYHCWWJRPYOBB-UHFFFAOYSA-N 283.740 2.470 30 40 CEEB C=CCOc1c(Cl)cc(C=Nn2cnnc2)cc1OC 16195408 BOIVXWOBEAZRNL-UHFFFAOYSA-N 292.726 2.387 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCc2sccc2C1 21419008 KXGCHVJTFVXZPV-OAHLLOKOSA-N 291.420 2.161 30 40 CEEB O=C(O[C@@H]1/C=C/CCCCC1)ON1C(=O)CCC1=O 2297735882 IXECMLNTLPRCJD-DFVUYQKZSA-N 267.281 2.093 30 40 CEEB CC(C)(C)Oc1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1 79026305 YIVVHIVXSSWPFX-ZDUSSCGKSA-N 288.347 2.228 30 40 CEEB Nc1ccc2c(c1)/C(=N\O)c1cc([N+](=O)[O-])ccc1-2 100608701 PQVSIUPQJCDZET-FYWRMAATSA-N 255.233 2.384 30 40 CEEB O=c1[nH]c(N/N=C/c2ccccc2)nnc1-c1ccccc1 4158750 RQXMEKSBAKHFPU-GZTJUZNOSA-N 291.314 2.278 30 40 CEEB CC[C@H](C#N)NC(=O)CCCOc1ccccc1F 69590036 UGYNBDYDJYZHFC-LLVKDONJSA-N 264.300 2.403 30 40 CEEB N#Cc1cccc(CN[C@H]2CCCCC[C@@H]2C(N)=O)c1 97113897 DEJCFURFHJYIFI-GJZGRUSLSA-N 271.364 2.082 30 40 CEEB CC(=O)NCCCNc1nc2ccc(C)cc2cc1C#N 35313096 NMZKYLZEADNFOG-UHFFFAOYSA-N 282.347 2.353 30 40 CEEB CCCc1nc(B2OC(C)(C)C(C)(C)O2)cs1 198090366 LOZSCCUEDQBVOM-UHFFFAOYSA-N 253.176 2.395 30 40 CEEB C=CCSc1nc(N)c(C#N)c(C(F)(F)F)n1 225894407 QYERGNOUHALUOP-UHFFFAOYSA-N 260.244 2.227 30 40 CEEB CCCCS(=O)(=O)N[C@H](C)c1ccc(C#N)cc1 49078190 CBSRFEYGNQHUJJ-LLVKDONJSA-N 266.366 2.339 30 40 CEEB CCOC(=O)C(=Cc1ccc(C#N)cc1)C(=O)OCC 1625062 OORCRIPKMJSZNC-UHFFFAOYSA-N 273.288 2.068 30 40 CEEB Cn1cc(-c2cc(C(F)(F)F)nn2CCC#N)cn1 12395001 KUPLUJRCFWUGAT-UHFFFAOYSA-N 269.230 2.216 30 40 CEEB CCOc1c(C)cc(C(=O)/C=C(\O)C(=O)OC)cc1C 100965529 VBTUJNFVPLIGCL-JYRVWZFOSA-N 278.304 2.500 30 40 CEEB CC(=O)[C@H]1C[C@@H]2C=C[C@@H]1N(C1=CC(=O)CC(C)(C)C1)C2=O 104212594 ISROALZUZCDQRQ-GLQYFDAESA-N 287.359 2.252 30 40 CEEB COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F 2530889 NARNQFAFGNRNNN-UHFFFAOYSA-N 260.080 2.330 30 40 CEEB N/C(=N/O)c1ccccc1OCc1cnc(Cl)s1 13395631 LXBBAINDYPISDL-UHFFFAOYSA-N 283.740 2.470 30 40 CEEB Cc1cc(C)n(CC(=O)Nc2cccc(F)c2)c(=O)c1C#N 5001095 SWUCSMDBWMWBGQ-UHFFFAOYSA-N 299.305 2.115 30 40 CEEB C[C@H]1CN(/C=C(\Cl)C(=O)C(F)(F)F)C[C@@H](C)O1 15906471 XRUIEYOCENGQOJ-ZIOJWLMVSA-N 271.666 2.307 30 40 CEEB C=CCNC(=O)c1cc(=O)c2cc(Cl)ccc2o1 8074844 SZBFASTUWZAXCK-UHFFFAOYSA-N 263.680 2.362 30 40 CEEB N#CCCCS(=O)(=O)N[C@@H]1C[C@@H]1C1CCCCC1 96428346 IPIJSXODJZFTKM-CHWSQXEVSA-N 270.398 2.178 30 40 CEEB O=S(=O)(C[C@@H]1CCCCO1)/N=C(\O)[C@H]1CC=CCC1 71892498 XAVKJAXRWIENMI-RYUDHWBXSA-N 287.381 2.198 30 40 CEEB N/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1 33302301 DXUMMSTXHQNNSN-RGEXLXHISA-N 250.305 2.468 30 40 CEEB C=C[C@H](C)[C@@H](NCc1cccc(F)c1)C(=O)OC 521393933 XXNWSSTXFBVOSE-GXFFZTMASA-N 251.301 2.279 30 40 CEEB CC(C)=NOC(=O)NS(=O)(=O)c1ccc(Cl)cc1 196710885 YUQPZCXYDWLBTQ-UHFFFAOYSA-N 290.728 2.151 30 40 CEEB C=CCNC(=O)[C@H](C)n1cc(-c2ccccc2)cn1 227165590 ILKLSBZZSKLRPF-LBPRGKRZSA-N 255.321 2.413 30 40 CEEB Cc1n[nH]cc1/C(O)=N/Cc1nccn1-c1ccccc1 330032460 NJMBNARCAVZUQH-UHFFFAOYSA-N 281.319 2.409 30 40 CEEB FC(F)(F)[C@@H](OC[C@H]1CO1)c1ccc2c(c1)OCCO2 95096007 RRJGCQDITQOQDN-SKDRFNHKSA-N 290.237 2.477 30 40 CEEB N#CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 21948713 NIFLPUBXTPFMLP-UHFFFAOYSA-N 259.334 2.320 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2c[nH]c3ccccc23)n1 13637757 RGBPNWBXKNLZKH-LZYBPNLTSA-N 267.292 2.006 30 40 CEEB CC1=CC(C)(C)N(C)c2ccc(/C=N/NC(N)=S)cc21 208437180 GWZDAJIZIIQPBL-RQZCQDPDSA-N 288.420 2.485 30 40 CEEB CN(Cc1cccc(C#N)c1)c1ccc([N+](=O)[O-])cn1 30522731 WZYPHNSAYTVYIV-UHFFFAOYSA-N 268.276 2.498 30 40 CEEB C[C@H](NC(=O)Nc1cnn(C)c1)c1ccc(C#N)cc1 76060795 FWEDFZBJPDNNDV-JTQLQIEISA-N 269.308 2.174 30 40 CEEB CC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 40107893 XBHAAXSHBCEWSI-UHFFFAOYSA-N 258.199 2.458 30 40 CEEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 100072623 GIAHABIRNMVEKT-GVARAGBVSA-N 278.311 2.260 30 40 CEEB CCN(CC)C1=C(Cl)C(=O)C(=O)c2cccnc21 1723896 ZIGSTPVNPZJARH-UHFFFAOYSA-N 264.712 2.096 30 40 CEEB C#CCOc1ccc(Br)cc1C(=O)OC 29753860 HJPRARUAILLJJE-UHFFFAOYSA-N 269.094 2.248 30 40 CEEB CCc1nn(-c2nc3ccccc3s2)c(N)c1C#N 8715098 LNPNPUZKIMBVRV-UHFFFAOYSA-N 269.333 2.498 30 40 CEEB N#Cc1ccc(F)c(CSCCN2CCOCC2)c1 95977041 ODQZAAGCHGWRDY-UHFFFAOYSA-N 280.368 2.263 30 40 CEEB Cc1c[nH]/c(=N/C(=O)CCSc2ccc(C#N)cc2)[nH]1 89506306 JSCDVUCILWPAJY-UHFFFAOYSA-N 286.360 2.133 30 40 CEEB C[C@@H](CC(=O)c1ccco1)NC(=O)C1(C#N)CCCC1 89894693 SKVQYFXSCNZNCA-NSHDSACASA-N 274.320 2.441 30 40 CEEB CC#CC(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21 282634466 GDWGEZVRSFLCHV-HNNXBMFYSA-N 298.386 2.114 30 40 CEEB N#Cc1nn(-c2cc(F)cc(F)c2)nc1N1CCCC1 33436129 ZOXHBBDFMINRQJ-UHFFFAOYSA-N 275.262 2.017 30 40 CEEB N#Cc1c(C(F)(F)F)cnc(C(=O)O)c1Cl 43827529 DXJBLSTYOAOYAK-UHFFFAOYSA-N 250.563 2.324 30 40 CEEB Cn1cc(NC2CCN(Cc3ccc(C#N)cc3)CC2)cn1 97237654 VUEWOPJLVPAWEU-UHFFFAOYSA-N 295.390 2.368 30 40 CEEB CN(CCN(C)c1ccc(C#N)nc1)C(=O)OC(C)(C)C 97230551 UTHQMHUALZFWDA-UHFFFAOYSA-N 290.367 2.256 30 40 CEEB CNC(=O)c1ccc(CN(CCCC#N)C2CC2)cc1 44439211 QMURTUNGISGVJB-UHFFFAOYSA-N 271.364 2.314 30 40 CEEB COc1cccc(OC)c1B1OC(C)(C)C(C)(C)O1 196336803 FZSMHXDGONFVOO-UHFFFAOYSA-N 264.130 2.003 30 40 CEEB N#C[C@@H]1[C@H](C#N)[C@@H](c2ccc(Cl)cc2)N2CCCN12 19172046 QAAHEEMRGUMKBO-BFHYXJOUSA-N 272.739 2.349 30 40 CEEB COc1cccc2cc(C#N)c(N3CCO[C@@H](C)C3)nc12 41194148 VHUJNQCPGMPSBA-NSHDSACASA-N 283.331 2.340 30 40 CEEB C=C(C)CSc1nnc(-c2ccc(F)cc2)n1N 524225 LAVRFHWRHXJVQG-UHFFFAOYSA-N 264.329 2.466 30 40 CEEB CSC(/N=C\N(C)C)=N/N=C\c1ccc(N(C)C)cc1 104244981 LULOPAIKRWPJLJ-YMLHXFGYSA-N 291.424 2.395 30 40 CEEB CN(C)[C@H](CN/C(N)=N/Cc1ccco1)c1cccs1 58171423 BQDNTTXKSIBORS-GFCCVEGCSA-N 292.408 2.048 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1cc2ccccc2oc1=O 58179610 XXGWQIUYFGHJLO-LLVKDONJSA-N 284.315 2.415 30 40 CEEB C=C(Cl)CN1CCN(C(=O)c2ccc(F)cc2)CC1 45005287 CAOSJTNJCIUZED-UHFFFAOYSA-N 282.746 2.336 30 40 CEEB C=CCNC(=O)CSc1ncnc2sccc12 2623341 IIMDNMAHHQUHAN-UHFFFAOYSA-N 265.363 2.086 30 40 CEEB Cc1cc(NC(=O)c2ccnc(Cl)c2)n(CCC#N)n1 49423951 HDISXXBNFVBSEK-UHFFFAOYSA-N 289.726 2.406 30 40 CEEB C=CCN(CC=C)C(=O)NC[C@@H]1CCCN(C(C)C)C1 72274369 LDWZOAYBRGDUNC-HNNXBMFYSA-N 279.428 2.490 30 40 CEEB CCOC(=O)c1cc(C#N)n(-c2ccc(C)cc2)n1 66345530 YGDOFHPSPHFCFT-UHFFFAOYSA-N 255.277 2.229 30 40 CEEB CC(C)(C)OC(=O)c1ccc([C@H](N)C#N)cc1F 299803622 IACBGZBTJWELOA-LLVKDONJSA-N 250.273 2.304 30 40 CEEB C=C(C)[C@@H](O)[C@H](OC)c1c(OC)ccc2ccc(=O)oc12 14611103 DBPWCIPDCMVUFT-GDBMZVCRSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro C[C@@H](C1CC1)N(C)C(=O)COc1ccc(C#N)cc1 35207573 SUMKQMKDYPORLO-NSHDSACASA-N 258.321 2.194 30 40 CEEB N#Cc1cccc(C(=O)N2CC[C@@H](Oc3nccs3)C2)c1 585320314 VMLNRDXRYNRYPU-CYBMUJFWSA-N 299.355 2.308 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc(C)cc2)CC1 50024161 FRMRNJPEXSAANB-UHFFFAOYSA-N 256.349 2.279 30 40 CEEB N#Cc1ccc(CNCCOc2ccc3c(c2)OCO3)cc1 48817231 DYQBMMCHSSWGAT-UHFFFAOYSA-N 296.326 2.456 30 40 CEEB COc1cc(/C=N/Nc2ccc(Cl)nn2)ccc1O 4192882 PEUKEMFZQONEDB-VGOFMYFVSA-N 278.699 2.290 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)c1ccccc1 6982660 CAHAIQWGBYRGEO-HNNXBMFYSA-N 259.353 2.177 30 40 CEEB O=C(O)c1cccc(N/N=C/c2ccc([N+](=O)[O-])o2)c1 4962558 XODGPFAXONQRHE-NTUHNPAUSA-N 275.220 2.332 30 40 CEEB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC#N 17132038 CJKPOAOOVHUNAB-UHFFFAOYSA-N 273.267 2.309 30 40 CEEB COc1cccc2c1OC[C@H](Nc1ccc(C#N)cn1)C2 69654623 FAJRFKJBJSOLHN-CYBMUJFWSA-N 281.315 2.377 30 40 CEEB C=CCNC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C 35257842 JUSNRFDETRHLHT-SNVBAGLBSA-N 268.316 2.034 30 40 CEEB C=C(Cl)CN(C[C@H]1CCCO1)C[C@H]1CCCO1 47775856 BJKDEEVCMIQFEJ-CHWSQXEVSA-N 259.777 2.399 30 40 CEEB C=CCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@H]21 247968871 CJBCAQJVFULGGD-UOQGXUADSA-N 297.354 2.349 30 40 CEEB C=CCc1cc(CNC(=O)CC)cc(OC)c1OC 50527701 ZLJHNGGRKWAFFU-UHFFFAOYSA-N 263.337 2.459 30 40 CEEB CCNC(=NCC(C)(C)CC1CCOCC1)NCC 195540389 RPILNSPSOYVMNW-UHFFFAOYSA-N 269.433 2.404 30 40 CEEB Cc1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1 19898576 CNJPPYLDNJGPDV-UHFFFAOYSA-N 282.347 2.177 30 40 CEEB CCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1C 97963 UKLAQRSOXHJETG-MNOVXSKESA-N 254.293 2.079 30 40 CEEB Cc1cccc(NCC(=O)N[C@@](C)(C#N)C(C)C)c1 40460994 SBEFPBNRAOZKOL-HNNXBMFYSA-N 259.353 2.461 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)CCCC1CCCCC1 51349875 OUFAPSLHDKSPDI-GFCCVEGCSA-N 250.342 2.192 30 40 CEEB Cc1cccc(C(=O)N2CCCN(CCC#N)CC2)c1 32770155 BUFWPXYCCBNNMS-UHFFFAOYSA-N 271.364 2.057 30 40 CEEB COc1ccc(-c2nc(C#N)c(NCCC(=O)O)o2)cc1 35671866 BRMOKNNCUJYNPA-UHFFFAOYSA-N 287.275 2.108 30 40 CEEB N#Cc1c(Cl)cc(C(=O)N2CCOCC2)cc1Cl 59842989 NISKYYNWJFNIEP-UHFFFAOYSA-N 285.130 2.337 30 40 CEEB CC(C)c1ccc(OCC(=O)N(CC#N)CC#N)cc1 58380117 QFHKDUVUXBJWRY-UHFFFAOYSA-N 271.320 2.065 30 40 CEEB N#CCc1ccc(NC(=O)CSc2ncccn2)cc1 9364597 RDHKNGYYYXFPSN-UHFFFAOYSA-N 284.344 2.273 30 40 CEEB C#C[C@@H](C)OC(=O)c1c[nH]c(-c2cccc([N+](=O)[O-])c2)n1 95945724 NWKVAKGTXIBLKA-SECBINFHSA-N 285.259 2.163 30 40 CEEB C#CCN(CC)CC1CCN(c2ccccn2)CC1 96441737 DFHMHPYLTXTTQM-UHFFFAOYSA-N 257.381 2.253 30 40 CEEB N/C(=N\C(=O)c1ccc(Cl)cc1)NCc1ccco1 15913457 FNQYLBBTGMLMNN-UHFFFAOYSA-N 277.711 2.178 30 40 CEEB N#CC1(NC(=O)Cc2cccc3cccnc23)CCC1 95957842 RLEMJKBFJCDNFG-UHFFFAOYSA-N 265.316 2.340 30 40 CEEB Oc1ccccc1/C=N\NC(=S)NNc1ccccc1 408723544 ZCVNWLAFNPWEBQ-GDNBJRDFSA-N 286.360 2.217 30 40 CEEB CC(C)Cc1nnc(/N=C(\O)C2=COCCO2)s1 21345010 QSCOSCUREJUQGP-UHFFFAOYSA-N 269.326 2.213 30 40 CEEB CCOC(=O)c1cnn(-c2cccc(F)c2)c1C#N 34152903 CSKMNGBSOPQKCU-UHFFFAOYSA-N 259.240 2.060 30 40 CEEB C=CCS/C(N)=N/N=C\c1cccc(OC)c1OC 33776396 LYIXCFGKLUSZAZ-DHDCSXOGSA-N 279.365 2.272 30 40 CEEB C[C@]1(CO)CCC[C@@]2(C)[C@@H]1C[C@@H](O)C1=CC(=O)CC[C@@H]12 87492975 ZAYXCFZRTAJXMC-MZBWOGCUSA-N 278.392 2.462 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccccn1 96055248 LBPRTRBULJQNKG-BHYGNILZSA-N 288.391 2.264 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)n1 35989478 RIRMCYPYAOLQDY-VGOFMYFVSA-N 287.279 2.153 30 40 CEEB Cc1c(/N=C/N(C)C)cc([N+](=O)[O-])cc1[N+](=O)[O-] 4565080 TUOZUFPAKLCHKQ-IZZDOVSWSA-N 252.230 2.033 30 40 CEEB N#CCCCN1CCCN(c2ccc(C#N)cc2)CC1 51851554 WJJOXBFNQBYKAK-UHFFFAOYSA-N 268.364 2.374 30 40 CEEB O=C1c2ccccc2N2C(=O)c3ccccc3[C@@H]2N1O 204592 CMQQFBSFQVDHII-ZDUSSCGKSA-N 266.256 2.191 30 40 CEEB N#C[C@@H](CN1CCc2ccccc2C1)[C@@H](O)c1ccncc1 12537013 AAKNPQBQTLIYBB-ROUUACIJSA-N 293.370 2.313 30 40 CEEB C=CCNC(=O)C(=O)Nc1cccc2ccccc12 3057485 OIOYHCQRAZUBMT-UHFFFAOYSA-N 254.289 2.081 30 40 CEEB C=CCNC(=O)[C@@H](C)N(C)Cc1nc2ccccc2s1 27541556 CKAXLDDWPOQESS-LLVKDONJSA-N 289.404 2.419 30 40 CEEB C=C(Br)CSc1nc(N)cc(N)c1C#N 58168198 YWOYSFZYRSVIOG-UHFFFAOYSA-N 285.170 2.118 30 40 CEEB N#CCN(C(=O)CCCOc1cccc(F)c1)C1CC1 58341690 JVBIZSBZKLDRIT-UHFFFAOYSA-N 276.311 2.499 30 40 CEEB CCc1ccccc1OCC(=O)N(CC#N)C1CC1 58330949 ADOVMNGANULLMR-UHFFFAOYSA-N 258.321 2.142 30 40 CEEB N#Cc1cccnc1N1CCN(CCc2ccccc2)CC1 28620894 FBZYFWBMJHPQJS-UHFFFAOYSA-N 292.386 2.318 30 40 CEEB Cc1nc(C)n(C[C@H]2CCCN(c3ncccc3C#N)C2)n1 69697884 BYYYLRPKPPNUIH-AWEZNQCLSA-N 296.378 2.078 30 40 CEEB CCO[C@H](C)COS(=O)(=O)c1ccc(C)cc1 34196051 MULOYHAWVKRCKQ-LLVKDONJSA-N 258.339 2.125 30 40 CEEB CNC(=NCc1cc(Br)ccc1C)NC 190086214 BDUNQFDZOVQNOG-UHFFFAOYSA-N 270.174 2.052 30 40 CEEB CC[C@H](C)[C@H](N/C(O)=N/Cc1ccccc1)C(=O)O 82076640 CXWLDMYMSFWKKP-JQWIXIFHSA-N 264.325 2.190 30 40 CEEB Cn1ccnc1C[C@H]1CCCN(Cc2ccc(C#N)o2)C1 97377029 ASCXFTAKOXFHAQ-CYBMUJFWSA-N 284.363 2.339 30 40 CEEB CCOC(=O)/C(=N\Nc1ccccc1)C(=O)C(F)(F)F 13408094 HIVZWGFKJDAQNI-MFOYZWKCSA-N 288.225 2.149 30 40 CEEB CC1=NNC(=O)/C1=N\OC(=O)Nc1cccc2ccccc12 16161075 FEFAADXJNFNQFP-UHFFFAOYSA-N 296.286 2.250 30 40 CEEB CCN(CC)C(=S)N/N=C(\C)c1ccccc1O 17211188 MVEROYBQOOYJKT-GXDHUFHOSA-N 265.382 2.333 30 40 CEEB CCCC#CCN1CCN(C(=O)c2ccccc2)CC1 19848659 LZBRYHIRCUWFOT-UHFFFAOYSA-N 270.376 2.248 30 40 CEEB O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccs1 169332553 OECXUCUSQUVKMW-SQXCNPQUSA-N 298.367 2.135 30 40 CEEB COc1ccccc1NS(=O)(=O)c1ccc(C#N)cc1 7053007 BDKSRPAUNHZSIN-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)C1(C#N)CCCC1 1565548687 IDNWNYLXECEESN-BFHYXJOUSA-N 274.364 2.262 30 40 CEEB COc1ccc([C@H](c2c(O)n[nH]c2C)C(C#N)C#N)cc1 77606 JHFBSMKTBWCZHI-AWEZNQCLSA-N 282.303 2.228 30 40 CEEB C#C[C@@](C)(CC)NS(=O)(=O)c1ccc(F)c(OCC)c1 4722308 RMMRPBULVPLKBK-AWEZNQCLSA-N 299.367 2.305 30 40 CEEB Cc1ccc(C)c(OCCCn2cnc(C#N)n2)c1 40485967 LQDDLQSGNQFOIY-UHFFFAOYSA-N 256.309 2.236 30 40 CEEB Cc1cc2oc(=O)cc(CN(C)CCC#N)c2cc1O 20412488 FGQMQKCFBUGKOP-UHFFFAOYSA-N 272.304 2.153 30 40 CEEB biogenic COc1ccnc(N/N=C(\C)c2scnc2C)n1 41700484 PRNZATFANSTMAI-OVCLIPMQSA-N 263.326 2.086 30 40 CEEB C=CCN(CC=C)C(=O)Cc1ccc(OC)c(OC)c1 121750 VBILPUMAKBSAAK-UHFFFAOYSA-N 275.348 2.447 30 40 CEEB Cc1nc(C)c(C(=O)/C=C/c2ccc(N(C)C)cc2)c(=O)[nH]1 12537960 RJCGSYWVIVLFDX-JXMROGBWSA-N 297.358 2.349 30 40 CEEB CC1(C)CC(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)C1 4293296 GGXIJJFTDNTOPU-UHFFFAOYSA-N 289.291 2.321 30 40 CEEB C=CCNC(=O)CN1CCC(n2c(C)ccc2C)CC1 58343277 SEQGBNOEXMOUCX-UHFFFAOYSA-N 275.396 2.044 30 40 CEEB CCN(CC)S(=O)(=O)c1ccc(C#N)c(Cl)c1 48367970 QURUDENAFHXNRR-UHFFFAOYSA-N 272.757 2.242 30 40 CEEB C#Cc1cccc(NCC(=O)NC2(C#N)CCCC2)c1 29965616 QYNMSASWDRQVES-UHFFFAOYSA-N 267.332 2.032 30 40 CEEB N#Cc1cccc(NC(=O)[C@@H]2COc3ccccc3O2)c1 3603872 JCZOCXUPIBTQTA-HNNXBMFYSA-N 280.283 2.337 30 40 CEEB C=CCSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC 4013914 ZNVBFVXUNUCZED-SNVBAGLBSA-N 289.397 2.362 30 40 CEEB C[S@@](=O)CCNc1ccc(Br)cc1C#N 96008466 HIJKHCIMMCOTAU-HNNXBMFYSA-N 287.182 2.111 30 40 CEEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccs1)[C@H]1C=C[C@@H]2C12CC2 4351016 SUBXVCSFGGVOCV-YYZQNZDYSA-N 298.367 2.279 30 40 CEEB c1ccc2c(c1)C[C@H](CN/C(=N/C1CC1)N1CCCC1)CO2 69514296 FKMZGERNXKHWBJ-CQSZACIVSA-N 299.418 2.442 30 40 CEEB N#CCn1cc(C#N)c(=O)c2cc(Br)ccc21 69599335 YUYAZIVFBCGBRG-UHFFFAOYSA-N 288.104 2.159 30 40 CEEB CN(C)/C=C\C(=O)c1cccc(Br)n1 77054746 HYOMMVMFAJNUQK-SREVYHEPSA-N 255.115 2.102 30 40 CEEB Cc1c([C@@H]2N=C(O)[C@@H]3CCCCN32)cc(C#N)n1C 71967869 USVLQIYTYAZUFO-QWHCGFSZSA-N 258.325 2.028 30 40 CEEB CC[C@@H](C#N)NC(=O)Cc1ccccc1Br 69811627 IARSDTHNPSQSAJ-JTQLQIEISA-N 281.153 2.410 30 40 CEEB N#Cc1ccc(NCCc2cn3c(n2)CCCC3)cn1 134888568 BJNYBEVKSNTTKA-UHFFFAOYSA-N 267.336 2.141 30 40 CEEB Cc1nc2n(n1)[C@@H](c1ccccn1)C1=C(C[C@@H](C)CC1=O)N2 14164988 DHOZCICPLWWADQ-PSLIRLAXSA-N 295.346 2.250 30 40 CEEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 5141218 XITNDDLKIBCNGP-OVCLIPMQSA-N 272.264 2.444 30 40 CEEB O=C(N1CCSCC1)C(F)(F)C(F)(F)C(F)(F)F 2299867 OKZMBSBNDSNIBW-UHFFFAOYSA-N 299.211 2.395 30 40 CEEB Cc1csc(N2CCN(c3ncccc3C#N)C[C@H]2C)n1 106773658 IWFBCAVDBFGESW-GFCCVEGCSA-N 299.403 2.433 30 40 CEEB CC1=NN(C)C(=O)/C1=N/Nc1ccc(Br)cc1 101389352 XUHYSDBOGDUIBW-GXDHUFHOSA-N 295.140 2.065 30 40 CEEB N#CCCn1cc(C(F)(F)F)cc(Cl)c1=O 57792394 PCILQONWRLSRLT-UHFFFAOYSA-N 250.607 2.434 30 40 CEEB Cc1nn(C)c(C)c1C=C1C(=O)c2ccccc2C1=O 36619564 FMKSEIZYWMWAQV-UHFFFAOYSA-N 266.300 2.500 30 40 CEEB N#C[C@@H](C(=O)NC1CCCCC1)C(=O)C1CCCC1 48541014 MDJQIDZNZMGMHW-CYBMUJFWSA-N 262.353 2.334 30 40 CEEB C=CCCOC(=O)c1ccccc1S(=O)(=O)CC 71803570 BCAQKMCMJUTTLT-UHFFFAOYSA-N 268.334 2.213 30 40 CEEB CC#CCSc1nc2sccc2c(=O)n1C 71921906 LSMUSFDVQSXOHY-UHFFFAOYSA-N 250.348 2.110 30 40 CEEB Cc1ccn(CCOc2ccc([N+](=O)[O-])cc2)c(=O)c1C#N 97114947 RRAJYOVQJUOAFC-UHFFFAOYSA-N 299.286 2.016 30 40 CEEB CC(C)(C)[C@@H](C#N)OC(=O)c1ccccc1C(=O)O 3843418 HBPQYLMAIFXWBH-LLVKDONJSA-N 261.277 2.480 30 40 CEEB biogenic C=C(Br)COc1cccc2c1NC(=O)CO2 91597305 OPRXFMNALOGVPG-UHFFFAOYSA-N 284.109 2.305 30 40 CEEB C=CCNC(=O)[C@@H](C)N(C)Cc1ccc(Cl)cc1 52659518 IJKHVTGDGZGMGX-LLVKDONJSA-N 266.772 2.463 30 40 CEEB Cc1cccc(-n2nc(C#N)c(N3CCCC3)n2)c1C 256047733 OGKYWRWISBLPHY-UHFFFAOYSA-N 267.336 2.356 30 40 CEEB CS/C(=N\C#N)SCn1c(=O)oc2ccccc21 4290352 JWFIPACGNKCQSU-JLHYYAGUSA-N 279.346 2.485 30 40 CEEB N#CC(C#N)=NNc1ccccc1OC(F)(F)F 110914 AROPLGGZOUWHBU-UHFFFAOYSA-N 254.171 2.400 30 40 CEEB CC(C)(C)c1ccccc1NC(=O)Cn1cnc(C#N)n1 21914082 RQRORCQMOOFGAZ-UHFFFAOYSA-N 283.335 2.086 30 40 CEEB OCc1nc2ccccc2n1/N=C/c1cccs1 524004 ARFIZBVNKNHYRQ-RIYZIHGNSA-N 257.318 2.472 30 40 CEEB C#CCNC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 57030681 FZCWKUGCGPTLTB-UHFFFAOYSA-N 293.248 2.254 30 40 CEEB COC(=O)c1ccc(/C=C/C(=O)N(C)C[C@@H](C)C#N)cc1 58283121 CFTHWLIFBGRLFY-LZGFCCKTSA-N 286.331 2.104 30 40 CEEB CC(C)(C)n1cc(CNCCNc2ncccc2C#N)cn1 65552550 AMGXOWOGWYWDNV-UHFFFAOYSA-N 298.394 2.106 30 40 CEEB C=CCNC(=O)CCC(=O)NC[C@H](CC)CCCC 4673075 SMIWUNSWEZWTGM-CYBMUJFWSA-N 268.401 2.401 30 40 CEEB C#CCOc1ccccc1/C=C1\SC(=S)NC1=O 7155207 KEAJBWBKMDAYLT-FLIBITNWSA-N 275.354 2.187 30 40 CEEB CCN(C(=O)CN(CC#N)C1CC1)c1ccccc1 69460486 MDPVFIXXSSLQKD-UHFFFAOYSA-N 257.337 2.027 30 40 CEEB N#Cc1nccnc1NC[C@H](O)c1ccc(Cl)cc1 72082175 WKOXFJUWLZAIMM-LBPRGKRZSA-N 274.711 2.147 30 40 CEEB Cc1ccc(C=Nn2c(O)nc3ccccc3c2=O)s1 409357057 IIPVQLUCFALCAW-UHFFFAOYSA-N 285.328 2.354 30 40 CEEB CCc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409408518 QZOLGAVTXDFDTC-YHUYYLMFSA-N 294.354 2.390 30 40 CEEB Cn1nccc1/C=C/C(=O)c1cccc(N2CCOC2=O)c1 79297921 HCIVYWVUEFYAMY-AATRIKPKSA-N 297.314 2.273 30 40 CEEB N#Cc1cccc(CNS(=O)(=O)Cc2ccccc2)c1 49051038 UYHSWZDTVALHDQ-UHFFFAOYSA-N 286.356 2.178 30 40 CEEB COC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1sccc1C#N 96460931 RJYGDTUCOMTOFK-GHMZBOCLSA-N 292.360 2.081 30 40 CEEB C#CC[C@@H](C)NC(=O)NC[C@H](O)c1cc(C)cc(C)c1 252484769 GHBRYYHZGCEROS-HIFRSBDPSA-N 274.364 2.048 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]1C=O 252516024 PHPAYVGZWZZPRF-QJPTWQEYSA-N 272.753 2.056 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COCc1ccc(OC)cc1 65564842 KVDRLUFEYNIJIP-MRXNPFEDSA-N 291.391 2.247 30 40 CEEB COc1ccc(N/N=C2\C(O)=NN=C2c2cccnc2)cc1 49034809 ZLAFPKLSYAFZOQ-UHFFFAOYSA-N 295.302 2.233 30 40 CEEB N#Cc1ncn(Cc2csc(C3CC3)n2)c1C#N 97379808 BTWSZUWFFGZUKA-UHFFFAOYSA-N 255.306 2.009 30 40 CEEB C=CCN1C(=O)N/C(=C/c2cc(C)n(CC)c2C)C1=O 479372 QUHACOMJKNEALQ-UKTHLTGXSA-N 273.336 2.204 30 40 CEEB CC(C)(C)C(=O)/C(=C/c1ccncc1)n1cncn1 4718402 RWGVZBKPILHLAJ-WQLSENKSSA-N 256.309 2.286 30 40 CEEB O=C(Nc1ccccn1)/C(O)=C/C(=O)c1ccccc1 100223199 FADMKRMMKKMCPS-RAXLEYEMSA-N 268.272 2.345 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)[C@@H](OC)c1ccccc1 50437642 ZJTAMOHDDSEMSG-JSGCOSHPSA-N 260.337 2.382 30 40 CEEB C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=S 486065 ZWJCXTRLASBHSD-AWEZNQCLSA-N 297.383 2.208 30 40 CEEB biogenic C=CCNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 2497330 DLFBBAQVNRRVDI-UHFFFAOYSA-N 273.119 2.234 30 40 CEEB C=C(C)CNC(=S)N1CCC[C@@H](c2nc(C)no2)C1 95955787 OCVWQBLYHMGZAY-LLVKDONJSA-N 280.397 2.008 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@@H]2C[C@H](C)OC2=O)n1 12545313 XUGNRAJCFMUCHR-GXSJLCMTSA-N 262.334 2.366 30 40 CEEB COCCCN1C(=O)CS/C1=N\c1ccccc1 100345839 POEXBSZEHJEQAN-YPKPFQOOSA-N 264.350 2.286 30 40 CEEB N#Cc1cccc(OCC(=O)NC2CCCCC2)c1 3442770 DSJWSEDFSCHKQJ-UHFFFAOYSA-N 258.321 2.386 30 40 CEEB CCC[C@@](C)(C#N)NC(=O)c1cccc(-n2cccn2)n1 96009666 SLIGVSIMZXNKHM-HNNXBMFYSA-N 283.335 2.079 30 40 CEEB CC(C)C[C@@](C)(NCc1cc(C#N)ccc1F)C(N)=O 96419583 FKMLLXBWNBQUCC-OAHLLOKOSA-N 277.343 2.077 30 40 CEEB CC[C@@H](Cc1ccccc1)NS(=O)(=O)CCCC#N 71897459 ARWLRGJXSPEBAV-AWEZNQCLSA-N 280.393 2.231 30 40 CEEB CC(C)N/C(=N\C1CC1)NCCc1cccs1 72283268 DONYWJDLTWTIQK-UHFFFAOYSA-N 251.399 2.397 30 40 CEEB N#Cc1cc(F)ccc1NC[C@@H]1CN2CCCC[C@H]2CO1 110696664 GHRCOJQVFCKZSB-LSDHHAIUSA-N 289.354 2.363 30 40 CEEB C#CCOc1cccc(CN2CCN(CC(=C)C)CC2)c1 23247818 JMHGINIEVMWLDC-UHFFFAOYSA-N 284.403 2.392 30 40 CEEB COc1ccc(/C=C2\C(=O)C3CCN2CC3)cc1OC 32523689 RZOFWCACJFRWLR-UKTHLTGXSA-N 273.332 2.339 30 40 CEEB CC[C@@H](CC#N)NC(=O)C[C@H](C)c1c(C)n[nH]c1C 132338645 KNAQFTNKNCKNPQ-CABZTGNLSA-N 262.357 2.329 30 40 CEEB C=CCO[C@@H]1CO[C@]2(CCCN(Cc3ccncc3)C2)C1 96048221 MKNNWZQGPBVIOZ-DLBZAZTESA-N 288.391 2.408 30 40 CEEB N#CC1(C(=O)NC[C@@H]2COC3(CCCCC3)O2)CCCC1 96493017 KRKKIDDTHKKKHT-CYBMUJFWSA-N 292.379 2.262 30 40 CEEB CCC/N=C/c1c(NCCC)nc2ccccn2c1=O 96517714 VAGYNMWIBBRNPG-LFIBNONCSA-N 272.352 2.345 30 40 CEEB Cc1cc(NC(=O)[C@H](C)N(C)Cc2cccc(C#N)c2)on1 26329522 KCCOMJFBKFDVGZ-LBPRGKRZSA-N 298.346 2.314 30 40 CEEB N#Cc1cc(S(=O)(=O)NCc2ccco2)ccc1Cl 32932948 MQRSDSKAFCZMJS-UHFFFAOYSA-N 296.735 2.283 30 40 CEEB CC[C@](C)(C#N)NC(=O)c1ccc(OC)c(OC)c1 40357278 IFYUPVAJWWZQIF-CQSZACIVSA-N 262.309 2.126 30 40 CEEB O=C([C@H](F)C(=O)C(F)(F)C(F)(F)F)C(F)(F)F 627281289 BRJAOILSFADWJV-PVQJCKRUSA-N 276.054 2.223 30 40 CEEB COc1ccc(N/N=C2\N=C(c3ccccc3)OC2=O)cc1 12420766 SEZPDOIIIKKZMU-RGEXLXHISA-N 295.298 2.424 30 40 CEEB Cc1cc2cnn(C)c2cc1B1OC(C)(C)C(C)(C)O1 203559385 QNRZRTYTIZXQJO-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB C=CCN(C)C(=O)Nc1cccc(S(=O)(=O)CC)c1 157445597 MYPOYGNMGDUPJY-UHFFFAOYSA-N 282.365 2.130 30 40 CEEB C#CCNC(=O)CSc1cc(C)c2ccccc2n1 9911711 ORAUPESKOKGUBU-UHFFFAOYSA-N 270.357 2.385 30 40 CEEB CN1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 174440669 CBYDSBKXULQQHW-UHFFFAOYSA-N 257.337 2.033 30 40 CEEB C=CCc1cc(C(=O)N[C@@H](C)COC)cc(OC)c1OC 22624716 NWLWZGMKFBHQJZ-NSHDSACASA-N 293.363 2.197 30 40 CEEB CC(C)[C@H](C#N)NC(=O)/C=C/c1ccc2c(c1)OCO2 95394619 CQIRHJPFDGLBQC-FUEXJSSKSA-N 272.304 2.093 30 40 CEEB Cc1ccc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)o1 3579392 TVAMNNMZKVIIBC-OQLLNIDSSA-N 275.308 2.177 30 40 CEEB C[C@@](O)(CNc1ncccc1C#N)c1ccsc1 76019734 XQVZSGSPOZMJJH-CYBMUJFWSA-N 259.334 2.334 30 40 CEEB O=C1/C(=C/c2ccccc2[N+](=O)[O-])N2CCC1CC2 39231964 OZMJEMCURXIPBW-LCYFTJDESA-N 258.277 2.230 30 40 CEEB CCNC(=NCc1cc(Cl)cc2c1OCC2)NCC 225580244 CJXZBUSPIMQAIC-UHFFFAOYSA-N 281.787 2.350 30 40 CEEB CN(C)Cc1ccc(NC(=O)c2cc(C#N)c[nH]2)cc1F 95409893 FLLBQJXWQFEXTF-UHFFFAOYSA-N 286.310 2.339 30 40 CEEB Cn1c(C2CCSCC2)nc2cc(C#N)ccc21 97372911 XPMJOUDMRFSNON-UHFFFAOYSA-N 257.362 3.056 30 40 CEEB CCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1OCC 106679609 XQLBHYCJJNFWNP-FLIBITNWSA-N 280.276 2.193 30 40 CEEB CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccco1 6395225 SMXLKBOAYKPBEQ-NSHDSACASA-N 250.323 2.004 30 40 CEEB CN(C)C(=O)CNc1ccccc1Oc1ncccc1C#N 55844344 VLMQWRZROSXNTI-UHFFFAOYSA-N 296.330 2.246 30 40 CEEB CC(/C=C/c1cccs1)=N\C(=S)NC(N)=S 104377737 YXIOUDLMRQPQGZ-RKEQOFPCSA-N 269.420 2.340 30 40 CEEB Cc1ncc2c(n1)CCN(CCOc1ccc(C#N)cc1)C2 44937809 GPWRSUTZCYKIMN-UHFFFAOYSA-N 294.358 2.094 30 40 CEEB CN(CCC#N)C(=O)CN1CCC[C@@H]1c1ccsc1 46088725 GSJHLMAMIWUAJT-CYBMUJFWSA-N 277.393 2.257 30 40 CEEB CCN(CC(=O)N(C)Cc1ccccc1)C[C@H](C)C#N 60038344 LWRNJOTYBYTAJO-CQSZACIVSA-N 273.380 2.127 30 40 CEEB C#CCNC(=O)NCc1ccc(OC(F)(F)F)cc1 9114132 FISRVZOAVCIRAJ-UHFFFAOYSA-N 272.226 2.018 30 40 CEEB COc1ncccc1OC(=O)c1cccc(CC#N)c1 96003458 DBIHGUCMPCZZLZ-UHFFFAOYSA-N 268.272 2.375 30 40 CEEB N#CCc1ccc(OS(=O)(=O)c2ccc(C#N)cc2)cc1 9256527 SSJYSTCOLMMYRU-UHFFFAOYSA-N 298.323 2.392 30 40 CEEB C=CCNc1nc(-c2cccs2)nnc1C(=O)OCC 5333514 FKNZCQBDUTYOGK-UHFFFAOYSA-N 290.348 2.375 30 40 CEEB COc1nc(C)c(I)c(C)c1C#N 71788930 KQQZSIHWXLUEMQ-UHFFFAOYSA-N 288.088 2.183 30 40 CEEB COC(=O)C1=C(C)N/C(=C\c2c(F)cccc2Cl)C1=O 19850021 WRVBHGAUJCHBJI-WDZFZDKYSA-N 295.697 2.439 30 40 CEEB CC(C)(CC(=O)O)CC(=O)Nc1cccc(C#N)c1 16478230 AJWBDIVDAVFOEN-UHFFFAOYSA-N 260.293 2.388 30 40 CEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCCSCC1 71853577 RTJCSWZYQLCNKF-LBPRGKRZSA-N 290.388 2.291 30 40 CEEB N#Cc1nccnc1N1CCC(C(F)(F)F)CC1 88421923 GXCJYCRKCGBCNI-UHFFFAOYSA-N 256.231 2.127 30 40 CEEB C=CCN1CC[C@@H]2[C@H]1CCN2Cc1c(C)noc1C 306142677 XGGLAMOMZZVEOZ-HUUCEWRRSA-N 261.369 2.126 30 40 CEEB C=CCOc1ccc2c(C)c(C(=O)O)c(=O)oc2c1 72226068 KOQWFYZIKYUZBO-UHFFFAOYSA-N 260.245 2.364 30 40 CEEB CC(C)(C)OC(=O)n1c(-c2ccccn2)nc(C#N)c1C#N 72284443 OOHIBQVWUXPAKV-UHFFFAOYSA-N 295.302 2.472 30 40 CEEB COCCn1c(C)c(C)c2cc(C(=O)NCC#N)ccc21 69875731 WXEHHTSFDVKSQS-UHFFFAOYSA-N 285.347 2.158 30 40 CEEB CCc1c(N)cc(C#N)n1CC(=O)Nc1ccc(F)cc1 225860234 KBLSAPLMCKRDCE-UHFFFAOYSA-N 286.310 2.282 30 40 CEEB COc1cc([C@H](C)OC[C@@H]2CO2)cc(OC)c1OC 95095977 MHPVCKPNVUGVKW-GXSJLCMTSA-N 268.309 2.189 30 40 CEEB N#Cc1nn(-c2cccc(Cl)c2)nc1N1CCCC1 256045620 ADAUXCOJOQXUHR-UHFFFAOYSA-N 273.727 2.393 30 40 CEEB C[C@H](Oc1ccccc1Cl)C(=O)n1ncc(C#N)c1N 58341338 WBAWNVFOEQHKJZ-QMMMGPOBSA-N 290.710 2.098 30 40 CEEB CN(C)/C=C/C(=O)c1ccc(-n2cccn2)c([N+](=O)[O-])c1 78575676 RHVCTTGYBLZRQF-RMKNXTFCSA-N 286.291 2.039 30 40 CEEB C/N=C1/S/C(=C/c2ccccc2OC)C(=O)N1C 208109564 QQCCZWXRSJYCIK-ZOBWXTBZSA-N 262.334 2.227 30 40 CEEB Cc1ccc(C#N)c(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)n1 1889064717 RBDLOCZESSBOMX-GASCZTMLSA-N 282.391 2.182 30 40 CEEB Cc1nnc(Nc2cnn(C[C@H]3CCCO3)c2)c(C#N)c1C 52428899 OTLZOUYMXMKZNI-CYBMUJFWSA-N 298.350 2.084 30 40 CEEB C=C(C)[C@H]1CC=C(CN2CCN(C(C)=O)CC2)CC1 23282070 ZPIUYRKDMKHOAU-INIZCTEOSA-N 262.397 2.453 30 40 CEEB Cc1nnc(NC[C@H]2Cc3ccccc3O2)c(C#N)c1C 25569669 HWOMLDKNLNLLCD-CYBMUJFWSA-N 280.331 2.381 30 40 CEEB N#Cc1cccnc1NC1CCN(Cc2ccncc2)CC1 48303390 SOBZOOJIMBMSGW-UHFFFAOYSA-N 293.374 2.425 30 40 CEEB COC[C@H](C)N(C)Cc1cn2ccccc2c1C#N 71810983 PHHWBOBNAJTBSD-LBPRGKRZSA-N 257.337 2.278 30 40 CEEB Cc1cc(=O)n(Cc2ccc(F)cc2C#N)cc1[N+](=O)[O-] 89568494 XSGIVTIGEQISFQ-UHFFFAOYSA-N 287.250 2.124 30 40 CEEB COc1ccnc(NC(=O)c2ccc(C#N)cc2)c1 89985495 ZEFBXJQKOPPJAH-UHFFFAOYSA-N 253.261 2.214 30 40 CEEB O=S(=O)(OCCF)c1ccc(Br)cc1 35786493 FPTGRXPRJSRUMH-UHFFFAOYSA-N 283.118 2.124 30 40 CEEB N#CC1(NC(=O)CNc2cccc(F)c2)CCCC1 30285719 YXYCHIOSAOLQBL-UHFFFAOYSA-N 261.300 2.190 30 40 CEEB COc1ccccc1[C@H](C/N=C(\N)N(C)C)OC(C)C 184649034 CXWZUPFKNTYGPH-AWEZNQCLSA-N 279.384 2.038 30 40 CEEB C#CC[C@H](C)OC(=O)c1cnc(-c2ncccn2)s1 83785377 ZVOIUWUEZDJEJG-VIFPVBQESA-N 273.317 2.169 30 40 CEEB N#CC1(c2ccc(I)cn2)CC1 606295210 PWVMQQGMOJNTPF-UHFFFAOYSA-N 270.073 2.241 30 40 CEEB C=C(C)CN/C(N)=N/Cc1ccc2ccccc2n1 69841078 USFDISPTJLKVPC-UHFFFAOYSA-N 254.337 2.215 30 40 CEEB Oc1ccccc1/C=N/NC(=S)NCCc1ccccc1 72055 GGSDCXNQBXWGLZ-LDADJPATSA-N 299.399 2.433 30 40 CEEB CC/N=C(/NCCn1cccc1)NCc1nc(C)cs1 153190712 SZOZZJNKCYGWEO-UHFFFAOYSA-N 291.424 2.008 30 40 CEEB CN(C)C(=NCc1ccc(Br)s1)N(C)C 252494249 NPPSZPHEKWKCMR-UHFFFAOYSA-N 290.230 2.490 30 40 CEEB C=CCOC(=O)C(CC(C)(C)CC(C)=O)C(=O)OCC=C 1697151 VRYYQJRYHAACSB-UHFFFAOYSA-N 296.363 2.456 30 40 CEEB C#CCNC(=O)CN[C@H](c1cccs1)C(C)(C)C 54417366 IEPLGEHJRHTJQM-CYBMUJFWSA-N 264.394 2.174 30 40 CEEB COc1cccc(OCc2nnc(SCC#N)o2)c1 4169664 ZTUBQMDUOOJFFJ-UHFFFAOYSA-N 277.305 2.273 30 40 CEEB N#Cc1ccc(OCCCN2CCSCC2)cc1 34674351 BSCWBAVPAFKEBX-UHFFFAOYSA-N 262.378 2.376 30 40 CEEB COC1(OC)c2ccccc2C(=O)[C@]23O[C@]12[C@@H]1CC[C@@H]3C1 101047646 NVUKXINSKXVELQ-XYPYXGAPSA-N 286.327 2.266 30 40 CEEB Cc1nnc(NC[C@@H](c2ccco2)N(C)C)c(C#N)c1C 58245403 XYOWUZCRZMERBV-ZDUSSCGKSA-N 285.351 2.273 30 40 CEEB Cc1cc(C)n(C[C@H](C)CNC(=O)c2ccc(C#N)cc2)n1 48331542 HNLMWGNHSGIXRN-GFCCVEGCSA-N 296.374 2.438 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nncs1 7194895 XYXKRFDAEJRWTG-GZMMTYOYSA-N 284.410 2.073 30 40 CEEB N/C(=N\Cc1ccc(OC2CCCCC2)nc1)NC1CC1 72280368 GKXQFCZQIOTHEV-UHFFFAOYSA-N 288.395 2.360 30 40 CEEB O=S(=O)(Oc1cccc(/C=N\O)c1)c1ccccc1 409063413 BIJUPRCWYOVHQZ-UVTDQMKNSA-N 277.301 2.262 30 40 CEEB Cn1c2ccccc2n2c(=O)c3cccnc3c(C#N)c12 1861478 RHFAFQNOTSBJLW-UHFFFAOYSA-N 274.283 2.211 30 40 CEEB biogenic CCCC/C=C1\CC[C@H](CN2CCOCC2)C1=O 31842136 CREVBJLJEKUOIC-BRRGFWCPSA-N 251.370 2.414 30 40 CEEB C=CCNC(=S)Nc1cc(/C=C/C(=O)O)ccc1OC 216929958 VLYHBUFWFFFWKU-FNORWQNLSA-N 292.360 2.265 30 40 CEEB Cc1[nH]c2ccccc2c(=O)c1C[C@@H](C#N)C(=O)NC(C)C 227163657 AWGUNELBGCGHFT-LBPRGKRZSA-N 297.358 2.043 30 40 CEEB C/C(=N/OCc1cccc(Br)c1)C(=O)O 96525471 HLYIQFSCQYUIJJ-GHXNOFRVSA-N 272.098 2.426 30 40 CEEB CCN(CC)c1nn(-c2ccc(F)cc2)nc1C#N 256047632 NOMZPJSFBPAALW-UHFFFAOYSA-N 259.288 2.124 30 40 CEEB C=CCO[C@@H](C)C(=O)Nc1ccc(C)c([N+](=O)[O-])c1 49275695 JAHBJOPQHHBZGK-JTQLQIEISA-N 264.281 2.433 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCc2ccccc2C1 23220025 AKLAIQVMTDPBAG-KBXCAEBGSA-N 299.418 2.488 30 40 CEEB Cc1ccc([C@H](C)NS(=O)(=O)c2cccc(C#N)c2)o1 21188288 LTONFQMIMDSPSA-NSHDSACASA-N 290.344 2.499 30 40 CEEB C[C@H]1CN(CCC(=O)Nc2sccc2C#N)C[C@H](C)O1 22226207 XALDICHJXWUMTD-QWRGUYRKSA-N 293.392 2.058 30 40 CEEB N#Cc1ccc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)cc1 2298048273 BXMSNVNNZNAFPJ-GASCZTMLSA-N 267.376 2.479 30 40 CEEB O=c1[nH]ncc(N/N=C/[C@@H]2CC=CCC2)c1Br 113848 QDARSAKWKPQOII-VVESDKHQSA-N 297.156 2.286 30 40 CEEB Cn1ncc2c1CCC[C@@H]2NC(=O)Nc1ccc(C#N)cc1 31662106 RBRXMLIWEZLDGP-AWEZNQCLSA-N 295.346 2.491 30 40 CEEB O=C(O)[C@]1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F 103572483 LVGWKGIWYUWEJH-REOHCLBHSA-N 292.053 2.266 30 40 CEEB CC(C)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 46511969 OTGUTXNDUXTTBN-UHFFFAOYSA-N 286.335 2.337 30 40 CEEB CC(=O)Nc1sc(C(=O)OC(C)C)c(C)c1C#N 6254174 KYYOWMOIVOGDMV-UHFFFAOYSA-N 266.322 2.452 30 40 CEEB CC(C)n1ncc2c1NC(=O)[C@@H](C#N)C21CCCC1 9428912 DRIZXDDKXVHITE-SNVBAGLBSA-N 258.325 2.368 30 40 CEEB N/C(=N\CCCOCC1CCOCC1)N1CCCCCC1 126096564 HTJURLCOFYQBTI-UHFFFAOYSA-N 297.443 2.010 30 40 CEEB CC[C@H](/C(=N/O)c1ccc(F)cc1)S(=O)(=O)CC 96524610 FSVJIVCDNWPYFQ-UWYSJPFYSA-N 273.329 2.217 30 40 CEEB C=CCN1CCCC12CCN(C(=O)c1cccn1C)CC2 96063184 BRAOQRPIPMKIFC-UHFFFAOYSA-N 287.407 2.282 30 40 CEEB COC(=O)[C@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 199987966 FJPXZQYGTLPYRT-LLVKDONJSA-N 290.168 2.262 30 40 CEEB COc1cccc2cccc(/C=N/n3cnnc3)c12 3156444 VKTUBPXTETXFHM-CAOOACKPSA-N 252.277 2.322 30 40 CEEB CO[C@@H]1[C@H](O)CC[C@@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 5158856 CEVCTNCUIVEQOY-FGZZBPHYSA-N 282.380 2.055 30 40 CEEB N#Cc1ccc(NC(=O)Cn2ccc(C(F)(F)F)n2)cc1 7977251 SUOWESRUIGOBDT-UHFFFAOYSA-N 294.236 2.412 30 40 CEEB CCN(C[C@@H](C)C#N)S(=O)(=O)c1ccc(C)cc1C 42301934 YTGQJSCDWVTKIF-LBPRGKRZSA-N 280.393 2.474 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@H]2C[C@@H](C)OC2=O)n1 12545314 XUGNRAJCFMUCHR-KOLCDFICSA-N 262.334 2.366 30 40 CEEB CC(C)(C)NC(=O)CNc1c(F)cc(C#N)cc1F 58289910 QDOFPMOREVFKET-UHFFFAOYSA-N 267.279 2.163 30 40 CEEB C[C@@H](C#N)CN(C)C(=O)C1=Cc2ccccc2OC1 58307699 WPRQRVDVCPJNDD-NSHDSACASA-N 256.305 2.080 30 40 CEEB COc1cccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)c1 13125227 LNUHYKSIZHPRHU-AWEZNQCLSA-N 284.319 2.165 30 40 CEEB CCCc1cc(=O)[nH]c(N/N=C/c2ccc(C)cc2)n1 4423966 XKZPLVXJMXAYRI-MHWRWJLKSA-N 270.336 2.477 30 40 CEEB Cc1nn(CCCc2ccccc2)c(=O)c(C#N)c1C 7384848 KDBYZKCVNLHUME-UHFFFAOYSA-N 267.332 2.365 30 40 CEEB C=C(C)CN1CCN(Cc2c[nH]nc2C(C)(C)C)CC1 22912493 IXWLOJBVADLDRN-UHFFFAOYSA-N 276.428 2.401 30 40 CEEB N#Cc1cc(Cn2nnnc2C2CCCC2)ccc1F 95965510 BOMCEDXTWKTLIY-UHFFFAOYSA-N 271.299 2.390 30 40 CEEB CN(C)C1(CNc2ccc(Cl)c(C#N)n2)CCOCC1 72947699 WRHSSSCPVBEEGA-UHFFFAOYSA-N 294.786 2.129 30 40 CEEB CC1(C)OB(c2c[nH]c3cnc(F)cc23)OC1(C)C 953002002 WMVNYXRJEQLUTI-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB C[C@H](N(C)C[C@H](O)COc1ccc(C#N)cc1)C1(C)CC1 79053530 VBWRFZLTXRBUJN-ZFWWWQNUSA-N 288.391 2.418 30 40 CEEB N#C[C@H]1CN(Cc2ccccc2)CC12CCOCC2 306756389 RFXWNRLJKCEOEG-HNNXBMFYSA-N 256.349 2.439 30 40 CEEB CN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1cccnc1 268296 MKDROKHEDALTEZ-IIBSKXHVSA-N 281.406 2.079 30 40 CEEB N#Cc1ccncc1N1CCC[C@H](COc2cnccn2)C1 2298187922 HFEJLLXJVCYGAC-ZDUSSCGKSA-N 295.346 2.039 30 40 CEEB N#Cc1c(NC(=O)c2ccno2)sc2c1CCC2 10253910 WIIPSDVGALLBPR-UHFFFAOYSA-N 259.290 2.349 30 40 CEEB CC/N=C1/SCC(=O)N1/N=C/c1ccc(N(C)C)cc1 20353070 QUQYAMCEYXASQM-JWTAZNJOSA-N 290.392 2.038 30 40 CEEB CC1(C)CC(=O)C(=CNC[C@H](O)c2ccccc2)C(=O)C1 100729615 UEOWBVDNYQHVMA-INIZCTEOSA-N 287.359 2.152 30 40 CEEB CC(C)C[C@H](CO)Nc1snc(Cl)c1C#N 78661031 WNZSWXFKJZHHAG-SSDOTTSWSA-N 259.762 2.487 30 40 CEEB CC(C)(CO)/N=C\c1cc(Br)ccc1O 104094002 AUPWOMNTJBYEBQ-MLPAPPSSSA-N 272.142 2.345 30 40 CEEB CC(C)OC(=O)CS[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100965156 NFMSERTWXYGWPK-WWOWAHOTSA-N 257.355 2.300 30 40 CEEB COC1=CC(=O)/C(=C(\C=C\c2ccccc2)OC)C1=O 59774038 FITVJPYUOAZKPN-PBMBQWDMSA-N 270.284 2.282 30 40 CEEB biogenic COc1ccc(C(=O)/C=C/c2cnn(C)c2)c(OC)c1 14175549 ZEQNOAJEBSLYJJ-QPJJXVBHSA-N 272.304 2.333 30 40 CEEB N#CC1(NC(=O)CCn2ccc3ccccc32)CCOCC1 71908924 RTAFLEQOYBEUKM-UHFFFAOYSA-N 297.358 2.220 30 40 CEEB Cc1nc2nc(-c3ccc(Cl)cc3)nn2c(N)c1C#N 22126687 AEJTVDXTIRUGIS-UHFFFAOYSA-N 284.710 2.207 30 40 CEEB C=CCOc1cc(C)nc2cc(C3CCOCC3)nn12 72398241 SRQNIBHGPNBGIC-UHFFFAOYSA-N 273.336 2.497 30 40 CEEB CCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 217997784 YKBYYKVGYXJXMP-QWHCGFSZSA-N 299.779 2.432 30 40 CEEB C=C1C[C@H](C(=O)O)[C@H](NC(=O)OCc2ccccc2)C1 199750837 TYHLUCBZLJPFFD-QWHCGFSZSA-N 275.304 2.332 30 40 CEEB CCc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1 256048449 TUGOWVRADJSFFE-UHFFFAOYSA-N 267.336 2.302 30 40 CEEB CCOc1ccc(/C=C2\C(=O)ON=C2C)cc1OC 70583 DCANQRHAQSPUGB-XFFZJAGNSA-N 261.277 2.410 30 40 CEEB N#Cc1cccnc1Nc1ccc2c(c1)OCCO2 12552396 JVJOUAXQWPBYDJ-UHFFFAOYSA-N 253.261 2.468 30 40 CEEB COc1cccc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)c1 214930 PPSLQKMCJKLWQO-AWEZNQCLSA-N 288.372 2.221 30 40 CEEB COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3NCC2 26787150 OGJKMZVUJJYWKO-ZDUSSCGKSA-N 297.354 2.227 30 40 CEEB biogenic,in-vitro C/C(=N\OC(=O)c1ccccc1F)c1cnccn1 12350746 FGCDKGAQDWPGEH-RQZCQDPDSA-N 259.240 2.197 30 40 CEEB C#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 2374472 JFRSVKYBQFCKSP-UHFFFAOYSA-N 261.262 2.370 30 40 CEEB C=CCn1nnnc1S[C@H](C)c1nc(C(C)C)no1 59962973 DOXFRXQYITUCRJ-MRVPVSSYSA-N 280.357 2.219 30 40 CEEB C[S@](=O)CCNc1ccc(Br)cc1C#N 96008467 HIJKHCIMMCOTAU-OAHLLOKOSA-N 287.182 2.111 30 40 CEEB N#Cc1cnc(N2CCC(n3cncn3)CC2)c(Cl)c1 71899496 ZUZXZYOYKKSLFG-UHFFFAOYSA-N 288.742 2.040 30 40 CEEB Cc1cc(C)nc(SCC(=O)N[C@@H](C#N)CC(C)C)n1 69416672 SRHVHASTMUDDMA-GFCCVEGCSA-N 292.408 2.240 30 40 CEEB COc1cccc(Cl)c1CC(=O)NC1(C#N)CC1 97142378 MUCYHYZGXLEPBE-UHFFFAOYSA-N 264.712 2.063 30 40 CEEB CCCCCOc1ccc(/C=N\NC(N)=S)cc1 33347113 LQODCVDJKVZCIF-GDNBJRDFSA-N 265.382 2.423 30 40 CEEB C=CCSCCNc1nccc(C#N)c1[N+](=O)[O-] 96472182 MXAHIBJFZXIJEQ-UHFFFAOYSA-N 264.310 2.193 30 40 CEEB C=CCN1CCC(NC(=O)c2cccc(F)c2)CC1 96182328 YMDJZYNKJCSFMN-UHFFFAOYSA-N 262.328 2.206 30 40 CEEB Cc1occc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 97378121 XIMGZURNOSZKOT-UHFFFAOYSA-N 282.299 2.363 30 40 CEEB C=C(C)Cn1c(=O)n(C2CC2)c(=O)c2ccccc21 820533453 UZMAEZKGDWFTCH-UHFFFAOYSA-N 256.305 2.074 30 40 CEEB CC(C)(CNc1c(F)cc(C#N)cc1F)S(C)(=O)=O 93962511 LPJOOIXWOJKHNA-UHFFFAOYSA-N 288.319 2.072 30 40 CEEB CN(C)c1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cc1 361245 MKDLNXCTHMSDJE-YBFXNURJSA-N 297.358 2.367 30 40 CEEB Cc1cc(=O)oc2ccc(C(=O)/C=C/N(C)C)c(O)c12 6484753 POYUZKBHXREUSB-VOTSOKGWSA-N 273.288 2.065 30 40 CEEB COc1cc(C=O)c(Br)cc1OCC#N 2101734 SSRPZYGJUNFGEP-UHFFFAOYSA-N 270.082 2.173 30 40 CEEB CC[C@@H]1CCCN(C/C(O)=N/c2nncs2)C1 48366077 MAWMWHARUWYMMU-SECBINFHSA-N 254.359 2.248 30 40 CEEB COC(=O)c1ccc(CCNc2ccc(C#N)cn2)cc1 29466240 IJOUJENDBUIPKF-UHFFFAOYSA-N 281.315 2.394 30 40 CEEB COCc1cccc(C(=O)N(CCC#N)CCC#N)c1 49377407 QLBYEZBQSRJWNP-UHFFFAOYSA-N 271.320 2.103 30 40 CEEB CC(C)Oc1ccc(C(=O)Cn2cnc(C#N)c2C#N)cc1 97379829 FQXOWOZGYBBEIE-UHFFFAOYSA-N 294.314 2.297 30 40 CEEB Cc1nc2cc(C(=O)N(CCC#N)CCC#N)ccc2n1C 69445128 CBKPZSHOGXZWBL-UHFFFAOYSA-N 295.346 2.151 30 40 CEEB Cc1noc(C)c1CC(=O)NC1(C#N)CCCCC1 71815535 LYGPYINJYQBUIX-UHFFFAOYSA-N 261.325 2.177 30 40 CEEB N#Cc1ccnc(NCc2ncccc2F)c1[N+](=O)[O-] 95973049 LKAJKMXNOMHNJS-UHFFFAOYSA-N 273.227 2.008 30 40 CEEB N#Cc1nccnc1NCc1nc(-c2ccc(F)cc2)c[nH]1 75147112 SNPXAGSSDLZOMT-UHFFFAOYSA-N 294.293 2.490 30 40 CEEB N#Cc1nc(-c2cccnc2)oc1NCCCn1ccnc1 35672204 JQGQPYFFFAMBOU-UHFFFAOYSA-N 294.318 2.307 30 40 CEEB [N-]=[N+]=Nc1ccc(NCCC(=O)O)c([N+](=O)[O-])c1 34464153 WBDBRCKAXAMLMR-UHFFFAOYSA-N 251.202 2.423 30 40 CEEB N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)c1 70638227 XSOZVYUONDPEGM-UHFFFAOYSA-N 291.310 2.096 30 40 CEEB O=S(=O)(/N=C(\O)C1CCC1)N1CCCCCCC1 95351506 ZKRZSNVRUPIRGS-UHFFFAOYSA-N 274.386 2.254 30 40 CEEB CCOCCC/N=C(/O)NC1CCC(F)(F)CC1 330031812 DPAIADJZIFLTBU-UHFFFAOYSA-N 264.316 2.495 30 40 CEEB N/N=C(\C[C@H]1OC(=O)c2ccccc21)c1ccco1 5824040 LIOOSEALZVCYQJ-KWWJGWKXSA-N 256.261 2.244 30 40 CEEB CCCCNC(=S)N/N=C/c1ccc(OC)cc1 5523514 NYUIZBQLOMBDMI-XNTDXEJSSA-N 265.382 2.293 30 40 CEEB N#CCCN1c2cccc3cccc(c23)S1(=O)=O 24085265 CBIZJDPQSWHRDR-UHFFFAOYSA-N 258.302 2.262 30 40 CEEB C[C@H](Cc1ccco1)NS(=O)(=O)c1ccc(C#N)cc1 26881686 KRNZOJWAGCKTHJ-LLVKDONJSA-N 290.344 2.061 30 40 CEEB CCS/C(Nc1ccccc1)=C1/C(=O)COC1=O 101021385 YPBWMXVMOYEYTE-QXMHVHEDSA-N 263.318 2.189 30 40 CEEB CCCN1CC[C@H](CNC(=O)Nc2ccc(C#N)cc2)C1 53753689 DOXDKAQWLCUEHL-CQSZACIVSA-N 286.379 2.412 30 40 CEEB CC(C)N1CCC(N(C)c2ncccc2C#N)CC1 58412482 PFWBFILPTCSCML-UHFFFAOYSA-N 258.369 2.262 30 40 CEEB CCCCc1ccc(C/C(O)=N/S(C)(=O)=O)cc1 48480020 XDRUINBQDLWHOL-UHFFFAOYSA-N 269.366 2.488 30 40 CEEB C=CCn1c(SCCC(N)=O)nnc1-c1ccccc1 7204945 MUTULIBSENMCGR-UHFFFAOYSA-N 288.376 2.099 30 40 CEEB N#Cc1ccc(-c2n[nH]c3c2[C@@H]2CC[C@@H](C3)N2)cc1 110751289 OFTCZGVUCMAJCK-RYUDHWBXSA-N 250.305 2.298 30 40 CEEB CC(C)(C#N)OC(=O)c1cccc(NC(=O)NC2CC2)c1 95417490 GAAYXIWYWGHDMX-UHFFFAOYSA-N 287.319 2.429 30 40 CEEB N#Cc1ccccc1Cn1c(NCCO)nc2ccccc21 8707276 IFAJGPLKCSIBGM-UHFFFAOYSA-N 292.342 2.360 30 40 CEEB CC[C@@H](C)Oc1cc(C(=O)NC(C)(C)C#N)ccn1 95991420 KSDZOKSPZOUFEC-SNVBAGLBSA-N 261.325 2.291 30 40 CEEB C=C1N=NN(c2ccc(C)cc2)[C@H]1N1CCOCC1 31771889 YVHNBSMQQLGJDR-CQSZACIVSA-N 258.325 2.354 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cc1 5031528 PZUPHRFHGFOIGG-PPIUEQTRSA-N 278.377 2.449 30 40 CEEB COc1cccc(OS(=O)(=O)c2cccc(C#N)c2)c1 16093821 XVTJKWKPTDNQFW-UHFFFAOYSA-N 289.312 2.335 30 40 CEEB Cc1ccsc1[C@@H](O)CNC(=O)c1cccc(C#N)c1 70635632 IPXNNQYHXLOMJC-ZDUSSCGKSA-N 286.356 2.392 30 40 CEEB N#Cc1ccc(NC(=O)NCc2ccccn2)cc1 40474196 KWFYCUPISHIYTI-UHFFFAOYSA-N 252.277 2.275 30 40 CEEB COc1cc(/C=N/c2cccc(C(N)=O)c2)ccc1O 297602 MZOVSAKGNLEIQP-RQZCQDPDSA-N 270.288 2.250 30 40 CEEB FC(F)(F)[C@@H](/N=C/c1ccccc1)N1CCOCC1 33417925 LBIMRFDUWXENLM-VAKHEIKFSA-N 272.270 2.326 30 40 CEEB COc1ccc2cc(C(=O)NC[C@H](C)C#N)c(C)nc2c1 78598347 QZKNHGALCKTMFN-SNVBAGLBSA-N 283.331 2.441 30 40 CEEB N#Cc1ccc(N2CC[C@H](OC(=O)C3CCC3)C2=O)cc1 95347469 JJFVJGBQLPUDJN-AWEZNQCLSA-N 284.315 2.007 30 40 CEEB N#Cc1cccnc1NCc1ccc(-n2cccn2)nc1 12792624 JBPMDVMRKHBTDT-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB N#CCN(CC#N)C(=O)c1ccc(Cl)c(Cl)c1 2796156 UTEWKCKOMJKTEA-UHFFFAOYSA-N 268.103 2.483 30 40 CEEB CCC(=O)N1CCC(=NNc2ccc(C(=O)O)cc2)CC1 64305846 YUHGZLZPUWADCS-UHFFFAOYSA-N 289.335 2.185 30 40 CEEB N#Cc1ccccc1NC(=O)[C@H]1COc2ccccc2O1 5010843 VNIAEXNCCKYGLK-OAHLLOKOSA-N 280.283 2.337 30 40 CEEB Cc1cccc(C(=O)N[C@@H](C(=O)O[C@@H](C)C#N)C(C)C)c1 39659011 OKLFZHDCZYDULE-GXTWGEPZSA-N 288.347 2.205 30 40 CEEB COCc1cc(/C=C\C(=O)c2ccnn2C)ccc1OC 17009597 UNJONLDAMHTGNP-XQRVVYSFSA-N 286.331 2.471 30 40 CEEB Cc1nc(C(C)(C)NC(=O)Nc2ccc(C#N)cc2)no1 69535203 QPWLVLFQRBFBHP-UHFFFAOYSA-N 285.307 2.307 30 40 CEEB CCn1ccnc1CN1CCN(c2ccccc2C#N)CC1 69510908 VQHXJUWDUUVUBV-UHFFFAOYSA-N 295.390 2.097 30 40 CEEB O=S(=O)(/N=C(\O)c1cncc(F)c1)C1CCCCC1 97014669 HRLIWHXXYKGLAI-UHFFFAOYSA-N 286.328 2.188 30 40 CEEB Cn1c(=O)n(C)c2cc(/N=C/c3ccc(O)c(O)c3)ccc21 1505840452 AKVFBAOYVUBUOE-RQZCQDPDSA-N 297.314 2.039 30 40 CEEB C=CCN(CC=C)S(=O)(=O)c1ccccc1F 35085268 LNSOSJMSAUEBGV-UHFFFAOYSA-N 255.314 2.188 30 40 CEEB N#Cc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1 38714743 UMMZIQJKCIHYPA-UHFFFAOYSA-N 277.283 2.305 30 40 CEEB CCOc1ccccc1O[C@@H]1CCC[C@@H]1NC(=O)CC#N 195567480 QESLWPZTMSABNR-QWHCGFSZSA-N 288.347 2.415 30 40 CEEB CCOCCOc1c(N)cc(C#N)n1C1CCCC1 225876446 GTUAYJQFAAPTIU-UHFFFAOYSA-N 263.341 2.472 30 40 CEEB O=C(/C=C/c1cccc2ccccc12)ON1C(=O)CCC1=O 97942944 UUZJHJSGWDPUOB-DHZHZOJOSA-N 295.294 2.460 30 40 CEEB C=C(C)COCCNc1cc(N)ccc1[N+](=O)[O-] 193477898 UVATYTCCPURNFY-UHFFFAOYSA-N 251.286 2.182 30 40 CEEB Cc1cnc(Br)c(B2OC(C)(C)C(C)(C)O2)c1 169969057 RARGTIKJOZJYGK-UHFFFAOYSA-N 297.989 2.452 30 40 CEEB N#Cc1ccccc1Cn1ncc(Cl)c(Cl)c1=O 3377425 BESUYMDFFLFLFH-UHFFFAOYSA-N 280.114 2.470 30 40 CEEB C[C@@H](OC(=O)C1CCC1)C(=O)Nc1ccc(C#N)cc1 6639448 SSCGAFZZHGCGQI-SNVBAGLBSA-N 272.304 2.229 30 40 CEEB C[C@](O)(C#CCN1CCCCC1)[C@@H]1C[C@H]2C=C[C@H]1C2 100223136 YBFNITOTPFSZHY-NXOAAHMSSA-N 259.393 2.439 30 40 CEEB COc1cccc2cc(C#N)c(N3CCO[C@H](C)C3)nc12 41194145 VHUJNQCPGMPSBA-LLVKDONJSA-N 283.331 2.340 30 40 CEEB CC/N=C(/NCCCn1ccnc1)NC1CCCCC1 78751860 DPIYPYZGESPHRU-UHFFFAOYSA-N 277.416 2.161 30 40 CEEB O=C1Nc2ccccc2[C@]1(O)C/C(=N/O)c1ccccc1 6557561 IWJVRVUHUSZENV-VVZNPABPSA-N 282.299 2.095 30 40 CEEB Cn1cc[n+](CC(=O)c2ccc(Br)s2)c1 1835111 VOGBPZNQMWTBDF-UHFFFAOYSA-N 286.174 2.020 30 40 CEEB CC(C)N(C)CCNC(=O)Nc1cccc(C#N)c1 58377445 PQBXHBDMIVPECF-UHFFFAOYSA-N 260.341 2.020 30 40 CEEB N#Cc1ccc(NCc2nncn2-c2ccccc2)nc1 36394902 WBQQZPWFGVCKSH-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB O=C(/C=C1\NCCc2cc3c(cc21)OCO3)c1cccnc1 4090304 GMYBQEIFTIFBGP-ZSOIEALJSA-N 294.310 2.180 30 40 CEEB biogenic COc1cccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)c1 4180784 JRMIIULMWQOTRJ-HNNXBMFYSA-N 296.330 2.309 30 40 CEEB C#CCNC(=O)N1CCSC[C@H]1c1ccccc1 98010237 HBSZNZGOMIUGEG-ZDUSSCGKSA-N 260.362 2.119 30 40 CEEB CCNC(=NCc1ccc(Cl)cc1OC)NCC 97212418 CEUXDZOCBJTXBE-UHFFFAOYSA-N 269.776 2.424 30 40 CEEB C#Cc1cccc(NC(=O)N2CCN(C)[C@H](C)[C@@H]2C)c1 95467042 MKRMPDRSBFTRLS-OLZOCXBDSA-N 271.364 2.224 30 40 CEEB C[C@]1(CNC(=O)C2(C#N)CCCC2)CCCC[C@H]1O 96450842 KYZLXNIZNKRNMA-TZMCWYRMSA-N 264.369 2.128 30 40 CEEB CC1(C)OB(c2ccc(C3COC3)cc2)OC1(C)C 205647272 NQFBLLBDRGYLLU-UHFFFAOYSA-N 260.142 2.100 30 40 CEEB COC(=O)/N=C(\NC(=O)OC)c1ccccc1Cl 5719895 RCTWIBRQHRDFRJ-UHFFFAOYSA-N 270.672 2.209 30 40 CEEB Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1O 7013723 UEONNOXGBLFUFK-OQLLNIDSSA-N 293.392 2.229 30 40 CEEB C=CCCC(=O)NCCc1ccc([C@H](C)O)s1 618255605 GHXNFEAPRRQQQS-JTQLQIEISA-N 253.367 2.426 30 40 CEEB CCCCC[C@@H]1C[C@H](C/C(C)=N/NC(N)=S)C(=O)O1 12419697 PRQLSEQBFCHARA-ALNRQSLMSA-N 285.413 2.098 30 40 CEEB CC(C)(C)C(=O)NCCNc1ccc(Cl)c(C#N)n1 78515929 JFFSISSYFBPCSM-UHFFFAOYSA-N 280.759 2.181 30 40 CEEB C=CCNC1=NN=C(c2ccc(OC)c(F)c2)CS1 12569020 RWCAWXHQRLHFJR-UHFFFAOYSA-N 279.340 2.417 30 40 CEEB O=c1c2ccccc2c(-c2ccccc2)nn1C[C@@H]1CO1 8040453 LXRPFMBZWKJHNN-CYBMUJFWSA-N 278.311 2.462 30 40 CEEB N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1 103214313 BRDPNLKTJYXCLI-GBOPCIDUSA-N 278.311 2.260 30 40 CEEB N#Cc1ccc(OS(=O)(=O)c2cccs2)cc1 9337877 XDSLPZAKUQHAAX-UHFFFAOYSA-N 265.315 2.387 30 40 CEEB CCCCCCCCS(=O)(=O)CCSCCO 100246057 ZERMYROUMOEVPI-UHFFFAOYSA-N 282.471 2.487 30 40 CEEB C[C@@H](CC#N)N1CCN(c2ccccc2[N+](=O)[O-])CC1 47265327 XYCQAUUEFCKDFZ-LBPRGKRZSA-N 274.324 2.019 30 40 CEEB CC[C@@H](NC(=O)NCC#Cc1ccccc1)[C@@H]1CCCO1 95440220 ZZDAADZVEMPVFC-CVEARBPZSA-N 286.375 2.295 30 40 CEEB Cc1nnc(N/N=C/c2cccc(Cl)c2Cl)n1N 4482014 SNOQOHOTGSQUQG-LHHJGKSTSA-N 285.138 2.053 30 40 CEEB CSc1nnc2n(/N=C/c3c[nH]c4ccccc34)cnn12 5880720 GZZOHUVBTVFBPZ-VIZOYTHASA-N 297.347 2.011 30 40 CEEB CC(C)(CC(=O)O)CC(=O)Nc1sccc1C#N 16482466 AXAQJRWMGKPKIR-UHFFFAOYSA-N 266.322 2.449 30 40 CEEB Cc1nc(C)n(C[C@@H]2CCCN2Cc2ccccc2C#N)n1 69564463 RPYJPDPRLJXUEY-KRWDZBQOSA-N 295.390 2.431 30 40 CEEB C[C@H](O)C[C@H](C)CNc1ccc([N+](=O)[O-])c(C#N)c1 95944323 DORVVRWWXDTEDQ-UWVGGRQHSA-N 263.297 2.285 30 40 CEEB C#CCN1CCN([C@@H](C)c2ncc(C(C)(C)C)o2)CC1 89945875 WKNSOIZCTRYGJC-ZDUSSCGKSA-N 275.396 2.284 30 40 CEEB NC(=S)N/N=C/c1ccc2c3c(cccc13)CC2 408753130 HYTFFHZKUNZNHD-LZYBPNLTSA-N 255.346 2.106 30 40 CEEB N#Cc1ccc(OCCNc2cncc(Cl)n2)cc1 78403759 MVTCZQRNNWRMGJ-UHFFFAOYSA-N 274.711 2.493 30 40 CEEB CSc1ncnc(NC2CCSCC2)c1C#N 41527814 KNRWHQMOMCXNPG-UHFFFAOYSA-N 266.395 2.378 30 40 CEEB 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40 CEEB C=C(C)CN(CC)C(=O)C(=O)Nc1ccccc1OC 154611461 XZQNNAWHJOKSER-UHFFFAOYSA-N 276.336 2.058 30 40 CEEB COc1ccc(/C=C/C(=O)CCC(=O)O)cc1OC 1574264 LWVLDMUWGLSASG-HWKANZROSA-N 264.277 2.151 30 40 CEEB C=C(C)Cn1ccn(-c2ccccc2Cl)c(=O)c1=O 2086952851 XEGVUXFWXUYGMT-UHFFFAOYSA-N 276.723 2.229 30 40 CEEB CNC(=O)[C@@H](C#N)Cc1c[nH]c2cccc(Cl)c12 40282829 VDDCZGQMJCDEKG-MRVPVSSYSA-N 261.712 2.250 30 40 CEEB Cc1ccccc1C(=O)[C@H](C#N)C(=O)N1CCCCC1 103502441 YMNOFUNCPIVCMB-AWEZNQCLSA-N 270.332 2.330 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1cccc2ccccc12 95394005 WTGJLOSMLJRLEJ-BZUAXINKSA-N 292.338 2.398 30 40 CEEB Cc1ccc(C#N)c(SCC(=O)Nc2nccs2)n1 1014241 YTTUOCXSEPPONX-UHFFFAOYSA-N 290.373 2.449 30 40 CEEB Cc1nc(C2=C(N)N(CCC(C)C)CC2=O)sc1C 13688450 GSYNCUTWVAQVEJ-UHFFFAOYSA-N 279.409 2.318 30 40 CEEB Cc1nc2c(C)[n+](CC(=O)c3ccccc3)ccc2n1C 13617298 SJQKVAOZHCYDBW-UHFFFAOYSA-N 280.351 2.361 30 40 CEEB CN/C(=N/C#N)SCC(=O)c1ccc(Cl)cc1 6021851 JPTNBGLCBRMUHA-UHFFFAOYSA-N 267.741 2.312 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1ccc(N(C)C)cc1 5332673 IJHPLDBXDDKJGI-MDWZMJQESA-N 261.354 2.197 30 40 CEEB Cc1c(C(=O)N(C)C2(C#N)CCC2)cccc1[N+](=O)[O-] 67684035 FDADASICWKOHTQ-UHFFFAOYSA-N 273.292 2.422 30 40 CEEB COc1ccccc1/C=N/n1c(S)nnc1C(F)F 8495903 DYWLFWXQYXGTSH-MKMNVTDBSA-N 284.291 2.395 30 40 CEEB C=CCn1c(CNC(=O)c2ccccc2C)n[nH]c1=S 5981922 NLEFHGFAGFRYMN-UHFFFAOYSA-N 288.376 2.365 30 40 CEEB CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@H]2c1ccccc1 4995793 APLKWZASYUZSBL-YOEHRIQHSA-N 294.310 2.179 30 40 CEEB biogenic,in-vitro N#Cc1ccc(CO/N=C(/N)c2ccccc2)cc1 5869483 FKGQDUCZXQPFCG-UHFFFAOYSA-N 251.289 2.395 30 40 CEEB N#Cc1ccc(CN2CCN(Cc3ccco3)CC2)cc1 23467138 BYGPKQWXBXMNRX-UHFFFAOYSA-N 281.359 2.469 30 40 CEEB COCc1cc(C)nc(SCCN(C)C)c1C#N 141135 SZPLXBVPCANRNR-UHFFFAOYSA-N 265.382 2.062 30 40 CEEB COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1 116390 TWKXMCUOHVTFTF-VCHYOVAHSA-N 281.315 2.228 30 40 CEEB O=C1C=C(NCc2ccccn2)C(=O)c2ccccc21 4701740 VJWHJPDTHAMLOA-UHFFFAOYSA-N 264.284 2.134 30 40 CEEB N#Cc1cccc(CN[C@H]2CCN(CC(F)(F)F)C2)c1 57976032 CUVASCIOPCEFPY-ZDUSSCGKSA-N 283.297 2.284 30 40 CEEB Cc1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C 59292151 SIXCZQZZXMVRGX-UHFFFAOYSA-N 293.377 2.086 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc1 101357118 CRHXIZRVMKNXJI-KBXIAJHMSA-N 290.322 2.260 30 40 CEEB Cc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)s1 3578703 NRMZUKAPTRNSCE-WWNSAXIVSA-N 283.422 2.034 30 40 CEEB N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccncc1 4170075 DQKWGGNGHBEFJO-UHFFFAOYSA-N 275.695 2.212 30 40 CEEB C=CCN1C(=O)CS/C1=N/c1ccc(NC(C)=O)cc1 61956444 KBEKITWBSCBXRM-JQIJEIRASA-N 289.360 2.394 30 40 CEEB N#Cc1cccc(CSCC(=O)NCC(F)(F)F)c1 9691584 PNSROEHOWLUBIF-UHFFFAOYSA-N 288.294 2.470 30 40 CEEB CCO[C@H]1C[C@](O)(CNCc2ccc(C#N)cc2)C1(C)C 188904896 VTEATYAKAIZQEQ-RDJZCZTQSA-N 288.391 2.214 30 40 CEEB N#Cc1ccccc1N1CCC[C@@H](NC2CCOCC2)C1 195531004 IKOULLDYDNBLQW-MRXNPFEDSA-N 285.391 2.296 30 40 CEEB Oc1nc(=S)cc(/N=C/c2ccc(O)c(O)c2)[nH]1 3201824 PRGDUVWRWXCZHP-LFYBBSHMSA-N 263.278 2.007 30 40 CEEB C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]21 4104821 NQJVZXLJUUTCFR-LBNBEJEISA-N 266.337 2.053 30 40 CEEB biogenic,in-vitro N#C[C@H](C(=O)C[C@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 106867694 AMVUPZXWTSVOSG-IGQOVBAYSA-N 274.364 2.144 30 40 CEEB N#C[C@H](C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 106867691 AMVUPZXWTSVOSG-XDQVBPFNSA-N 274.364 2.144 30 40 CEEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccn1 10557556 JBYKZIPXLNRGOP-LLVKDONJSA-N 251.289 2.444 30 40 CEEB O=[N+]([O-])c1cccc(-c2nc3c(n2O)CCC/C3=N/O)c1 101485647 HEGGNKOPOLVHLN-GDNBJRDFSA-N 288.263 2.210 30 40 CEEB COc1ccc(-c2n[nH]c(SCC#N)n2)c(OC)c1 49274894 JVRCRHJXHSPCLQ-UHFFFAOYSA-N 276.321 2.105 30 40 CEEB C=CCNC(=O)Cn1c(C(F)(F)F)nc2ccccc21 4023817 CTMWAUZTDCEIGY-UHFFFAOYSA-N 283.253 2.357 30 40 CEEB CC(C)Cc1nc(N2CCNCC2)c(C#N)c2c1CCCC2 6719464 RLLWIYWOIJMTAQ-UHFFFAOYSA-N 298.434 2.440 30 40 CEEB Cc1ccccc1NC(=O)CO/N=C(/N)c1ccccc1 5938414 ICKDWEYIBSAIKS-UHFFFAOYSA-N 283.331 2.271 30 40 CEEB N#CCNC(=O)CN[C@@H]1CCCC[C@@H]1Cc1ccccc1 97099900 COROMMKSYNINAB-HZPDHXFCSA-N 285.391 2.017 30 40 CEEB CCN(CCC#N)C(=O)COc1cccc(C)c1F 97053709 WREJKNDCSOLIPV-UHFFFAOYSA-N 264.300 2.275 30 40 CEEB N#Cc1ccc(CN2CCN(C(=O)c3ccoc3)CC2)cc1 17843827 PLZJEPPISISLPA-UHFFFAOYSA-N 295.342 2.109 30 40 CEEB CS(=O)(=O)c1cc(Cl)c(CC#N)c(Cl)c1 199552460 OHODNCSDIURZDR-UHFFFAOYSA-N 264.133 2.463 30 40 CEEB O=C(O)CC/N=C(\O)c1ccccc1Br 82149506 SYOGKWPLAFZPCY-UHFFFAOYSA-N 272.098 2.228 30 40 CEEB CCSC1(CNc2nccnc2C#N)CCOCC1 96420992 MUXFSMLTQTZFRC-UHFFFAOYSA-N 278.381 2.062 30 40 CEEB Cc1nn(Cc2ccc(OC(F)F)cc2)c(N)c1C#N 96461326 RVJQEZBGROCPDW-UHFFFAOYSA-N 278.262 2.295 30 40 CEEB Cc1occc1-c1nn(Cc2ccc(C#N)cc2)c(=O)o1 13565812 FLAWIRVZSNHZBL-UHFFFAOYSA-N 281.271 2.325 30 40 CEEB N#Cc1ccc(Cn2ncc3ccccc3c2=O)c(F)c1 11232680 VSPULFKHKIALCL-UHFFFAOYSA-N 279.274 2.456 30 40 CEEB C=CCn1ccn(-c2ccc(C(C)C)cc2)c(=O)c1=O 1888879513 ZZHXNTODCZLBLU-UHFFFAOYSA-N 270.332 2.309 30 40 CEEB Cc1csc(C2=C(N)N(c3ccccc3)CC2=O)n1 13726389 BRTVICNFNFERHY-UHFFFAOYSA-N 271.345 2.168 30 40 CEEB Cc1cc(N2CCN(CCCC#N)CC2)nc(C(C)C)n1 52685384 HYOCLBQITPWZJE-UHFFFAOYSA-N 287.411 2.334 30 40 CEEB Cn1c(CO)nc2cc(/N=C/c3cccc(O)c3O)ccc21 12490215 DQFGBUHWLZCCFG-CAOOACKPSA-N 297.314 2.227 30 40 CEEB COc1ccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)cn1 12544969 CQSHBAFTJIELPA-LLVKDONJSA-N 296.330 2.401 30 40 CEEB Cc1nn(Cc2csc(C(C)C)n2)c(=O)c(C#N)c1C 48355985 LZWLUGKYTLCOBM-UHFFFAOYSA-N 288.376 2.360 30 40 CEEB N#Cc1ccc(NC(=O)CCCNC(=O)c2ccco2)cc1 12889400 UDCXVOQRPUMZCR-UHFFFAOYSA-N 297.314 2.300 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1 6497111 JCPCWIWLFIQCNI-RIYZIHGNSA-N 289.364 2.344 30 40 CEEB C#CCNC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] 97107168 LBLGSNFLUYDSTL-UHFFFAOYSA-N 284.724 2.090 30 40 CEEB C/N=C(/NC)NCc1ccc(C)cc1OCC(C)C 97013729 HGFTZRUIWVDZFK-UHFFFAOYSA-N 263.385 2.325 30 40 CEEB N#CCNC(=O)CN[C@H]1CCCC[C@H]1Cc1ccccc1 97099889 COROMMKSYNINAB-HOTGVXAUSA-N 285.391 2.017 30 40 CEEB CC/N=C(/NCc1noc(C)n1)N[C@@H]1CCC[C@@H](CC)C1 88965655 NXOZSFWKFJVILF-CHWSQXEVSA-N 293.415 2.402 30 40 CEEB N#Cc1cn(-c2ccc(I)cc2)cn1 217748171 OXSJPNBBVKRTRM-UHFFFAOYSA-N 295.083 2.349 30 40 CEEB O=C(O)C#Cc1cc(Br)ccc1OC(F)F 85396995 CJNZVZWSIDNLQS-UHFFFAOYSA-N 291.047 2.487 30 40 CEEB CCCCN(C)S(=O)(=O)Nc1ccc(F)c(C#N)c1 96416852 QHOGTBXASVRPDL-UHFFFAOYSA-N 285.344 2.086 30 40 CEEB C=CCO[C@H]1C[C@H]2CN(Cc3cccs3)CCN2C1 96054963 AXYZGCIXDFWSOS-KBPBESRZSA-N 278.421 2.209 30 40 CEEB COC1=C[C@]2(C[C@@H](C)N=C2SC)C(OC)=C(O)C1=O 66091679 PSMZRHOKXUISJB-FUXBKTLASA-N 283.349 2.056 30 40 CEEB N#Cc1c(F)cccc1N1CCC[C@H](Cn2cncn2)C1 69630469 YPCZRTLPACIBAU-LBPRGKRZSA-N 285.326 2.205 30 40 CEEB COC(=O)N1CC[C@@H](Nc2cc(C#N)c3ccccc3n2)C1 78409564 KRMCLPMSDXDNQO-GFCCVEGCSA-N 296.330 2.359 30 40 CEEB COc1ccccc1-c1c(C)nn2c(N)c(C#N)cnc12 12653719 FKHIOEKGHMHRKC-UHFFFAOYSA-N 279.303 2.167 30 40 CEEB C/C(=N/NC(N)=S)c1ccc(Br)cc1 17173470 OKNJXRBJRXAECS-SDQBBNPISA-N 272.171 2.006 30 40 CEEB in-vivo C(=N/N=C1NCCCN1)\c1ccc2ccccc2c1 1645642 PHLIIHPZJPKVJI-WOJGMQOQSA-N 252.321 2.113 30 40 CEEB CC(C)CN(CCC#N)CN1C(=O)c2ccccc2C1=O 58171429 FNQVMHQPAUZQDS-UHFFFAOYSA-N 285.347 2.112 30 40 CEEB CN(C(=O)Cc1noc2ccccc12)C1(C#N)CCC1 58356570 XMQROZFENPXRRT-UHFFFAOYSA-N 269.304 2.275 30 40 CEEB C=CCNC(=O)CSCc1nc2ccccc2[nH]1 58368950 DOJXBRMDXDHXFN-UHFFFAOYSA-N 261.350 2.098 30 40 CEEB Cc1nsc(N)c1C(=O)OCc1cccc(C#N)c1 64002871 LCDPNYNXURLQOO-UHFFFAOYSA-N 273.317 2.262 30 40 CEEB Cc1ccc([C@@H]2OCCC[C@H]2C(=O)NCC#N)cc1 98013901 UKLQPQZPMIRFTA-KGLIPLIRSA-N 258.321 2.103 30 40 CEEB Cc1cnn(C[C@H]2CCCN2C[C@H](C#N)CCC#N)c1 71876990 ULNYJLLKPWKRSG-LSDHHAIUSA-N 271.368 2.099 30 40 CEEB Cc1ccc(N(CCC#N)C(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1C 71900171 SUUSYWCJUWVTDK-UONOGXRCSA-N 287.319 2.215 30 40 CEEB C=C(Br)CN1CCC[C@H](C2(C)OCCO2)C1 97106890 VOPKZWUGFSTJKN-NSHDSACASA-N 290.201 2.370 30 40 CEEB C[C@H](Nc1ccc(F)cc1C#N)C(=O)NC(C)(C)C 97635501 LEWLAUVGZGSSCG-VIFPVBQESA-N 263.316 2.412 30 40 CEEB C=CCCS(=O)(=O)NCc1ccccc1COCC 79108403 QJUYPHPRDBUOPE-UHFFFAOYSA-N 283.393 2.219 30 40 CEEB N#Cc1ccc(NCc2ccc(-n3ccnc3)nc2)nc1 36397371 DLZHIEGVSPZYPI-UHFFFAOYSA-N 276.303 2.146 30 40 CEEB N#Cc1cnn(-c2ccc(C(F)(F)F)cc2)c1N 32107406 ISQATKUECWOPHT-UHFFFAOYSA-N 252.199 2.345 30 40 CEEB C#CCNC(=O)NCc1ccc(C(F)(F)F)cc1 32862877 VZBTWYLMTQNKEH-UHFFFAOYSA-N 256.227 2.138 30 40 CEEB N#C[C@H](C(=O)/C=C/c1ccccc1)C(=O)N1CCCCC1 103502408 KAAYBUMBKYUPPX-BOLDSZDNSA-N 282.343 2.421 30 40 CEEB Nc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 1598003 UTUMENDYAHJBMN-UHFFFAOYSA-O 292.156 2.202 30 40 CEEB C/C(=N\NC(=S)N1CCC(C)CC1)c1nccnc1C 6483750 MCPVIHVWXJBYNX-SFQUDFHCSA-N 291.424 2.115 30 40 CEEB C/N=C(/SCc1ccc(Cl)cc1)N1CCC(=O)N1 1395516 JVOQRANCNKDCTH-WYMLVPIESA-N 283.784 2.296 30 40 CEEB CCOC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 9208291 OKGJTCMDKJMTCV-QMMMGPOBSA-N 258.199 2.271 30 40 CEEB CC(=O)c1c(C)[nH]c(C(=O)N(CCC#N)CCC#N)c1C 58282943 LSLRUNHNZBAIQN-UHFFFAOYSA-N 286.335 2.104 30 40 CEEB O=C(O)[C@@]1(F)OC(F)(F)C(F)(F)C(F)(F)C1(F)F 103572475 LVGWKGIWYUWEJH-UWTATZPHSA-N 292.053 2.266 30 40 CEEB C#Cc1cccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)c1 12846642 JGEKYURMKYUZIN-UHFFFAOYSA-N 296.370 2.255 30 40 CEEB N#Cc1ncn(CC(=O)c2cccc(C(F)(F)F)c2)n1 14143105 AJEMPBQBYGKVLQ-UHFFFAOYSA-N 280.209 2.051 30 40 CEEB CN1CCCN(c2nc3ccccc3cc2C#N)CC1 71389751 YFCQTBNFTSEISF-UHFFFAOYSA-N 266.348 2.248 30 40 CEEB CS(=O)(=O)CCCCSc1ccc(C#N)cc1 96469522 ZLENCJYDOITDIB-UHFFFAOYSA-N 269.391 2.475 30 40 CEEB CC[C@@H]1c2ccsc2CCN1CC(=O)NCCC#N 30223896 CTENIKOYVVOOTO-GFCCVEGCSA-N 277.393 2.087 30 40 CEEB N#Cc1c(F)cccc1Nc1cnn(-c2ncccn2)c1 77995986 DBXLABVDAYVTSN-UHFFFAOYSA-N 280.266 2.417 30 40 CEEB CSC(C)(C)CNC(=O)NCc1cccc(C#N)c1 76084974 OEQRYPAAQARBAR-UHFFFAOYSA-N 277.393 2.499 30 40 CEEB COc1ccc([C@@H]2OC(=O)C3=C2C(=O)[C@@H](C)[C@H](C)O3)cc1 5699535 YRVIKNXZXUHDQU-FZNYLWTLSA-N 288.299 2.171 30 40 CEEB Cc1cnn(CC2CN(c3ncc(C#N)cc3Cl)C2)c1 1889084254 YJLIOQVWLNBFGH-UHFFFAOYSA-N 287.754 2.248 30 40 CEEB N#Cc1ccccc1CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O 5228907 PRIJRDLGRZBFAH-KBPBESRZSA-N 266.300 2.009 30 40 CEEB C[C@H](C#N)OC(=O)CCc1nc(-c2cccs2)no1 24204999 LTXHTQJAGPOTFL-MRVPVSSYSA-N 277.305 2.186 30 40 CEEB Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(C#N)cc1 24997554 DBGIWSKTOVRORA-CQSZACIVSA-N 280.331 2.099 30 40 CEEB Cc1nc2ccc(C(=O)N(C)CCC#N)cc2nc1C 57814330 KKKKGZABNJBMFH-UHFFFAOYSA-N 268.320 2.232 30 40 CEEB C=CCOC[C@@]12CCCO[C@H]1CCN(CC=C)C2 107711804 WJFVTXIIYUAOMP-GJZGRUSLSA-N 251.370 2.246 30 40 CEEB Cc1cc(C)nc([C@@H](C#N)C(=O)Nc2ccccc2F)n1 95443914 UAGWPLFANUDGST-LLVKDONJSA-N 284.294 2.478 30 40 CEEB Cc1[nH]c2ccccc2c1/C=N/Nc1ccc2nncn2n1 2685640 DMFNWXBWSIWHNU-LZYBPNLTSA-N 291.318 2.360 30 40 CEEB CN(CC1CC1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 83859083 HOJBTBWQMUONBT-OAHLLOKOSA-N 269.348 2.005 30 40 CEEB COc1ccc(C(=O)/C=C/n2ccc(=N)cc2)cc1 409415750 ALDZSLDKELBOAA-DHZHZOJOSA-N 254.289 2.330 30 40 CEEB CC(C)(C)OC(=O)N1CCC(COC[C@H]2CO2)CC1 95095860 CAMVJPLOGVPLAQ-LBPRGKRZSA-N 271.357 2.049 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1 96184335 NRSOYNOSZBIZAI-QWHCGFSZSA-N 262.378 2.223 30 40 CEEB CN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1 18055935 GERKZRIOARWJGK-GIJQJNRQSA-N 287.294 2.115 30 40 CEEB CCN1CCC2(C=C(c3ccccc3)NC(=O)[C@@H]2C#N)CC1 19624363 OMWMQCSDXFJNES-HNNXBMFYSA-N 295.386 2.399 30 40 CEEB CCN(/C=N/S(=O)(=O)c1ccc(C)cc1)CC 5591549 NQOZOCJHTQZUFB-JLHYYAGUSA-N 254.355 2.054 30 40 CEEB N#Cc1cccc(NC(=O)CCN2CCSC2=O)c1 8114420 QGJWHCWIKDJRTM-UHFFFAOYSA-N 275.333 2.056 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1csc(C)n1 107709495 UXQHISHGUXQOLY-UONOGXRCSA-N 263.410 2.286 30 40 CEEB CC1(C)OC12[C@H]1c3ccccc3[C@H]2[C@H]2C(=O)C=CC(=O)[C@H]21 101049771 ZNMNGSVIQJHELN-LLQUAZHZSA-N 280.323 2.369 30 40 CEEB CCCCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O 102998196 WSJCTRAECJWNOS-LLVKDONJSA-N 287.356 2.171 30 40 CEEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@@H]2C[C@@H]2C)c1 48492954 OVTBDQWPEYKKFK-WCBMZHEXSA-N 299.348 2.005 30 40 CEEB CCc1nnc(S)n1/N=C/c1sccc1C 5012105 KOLKFXJIFAOENI-IZZDOVSWSA-N 252.368 2.381 30 40 CEEB Cc1cs/c(=N/N=C/c2cccc([N+](=O)[O-])c2)n1C 5242417 YBLLNSPMBRTTHF-FELDBCONSA-N 276.321 2.238 30 40 CEEB C#CCSc1nnc(-c2cccc([N+](=O)[O-])c2)o1 4740806 KCNITQIYXRAFJB-UHFFFAOYSA-N 261.262 2.370 30 40 CEEB CC(C)(C)CCNC(=O)C(=O)Nc1ccc(F)c(C#N)c1 69619446 FKVPRYWNWSDRPZ-UHFFFAOYSA-N 291.326 2.188 30 40 CEEB CC/N=C(\NCC)NCc1nc(C2CC2)cs1 130669899 QJZBMHOUHDEAMP-UHFFFAOYSA-N 252.387 2.096 30 40 CEEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)NC(C)C 225857551 OCFBQYCMHKATSA-UHFFFAOYSA-N 276.384 2.055 30 40 CEEB Cn1ncc(C(=O)Nc2ccc(C#N)cc2)c1Cl 96181072 UVDBHPYXOBYDNC-UHFFFAOYSA-N 260.684 2.197 30 40 CEEB C#C[C@@H](Cc1ccccc1)OC(=O)c1ncoc1C 95983823 PTVZTKOUTCXPGT-ZDUSSCGKSA-N 255.273 2.384 30 40 CEEB N#Cc1ccc(SCC(=O)NC[C@@H]2CCCO2)c(F)c1 96424944 BSDXFTVKVRAFIK-NSHDSACASA-N 294.351 2.085 30 40 CEEB COc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cc1 8473829 LFOKVYUNFPASNV-ZDLGFXPLSA-N 284.315 2.310 30 40 CEEB C=CCO[C@H]1C[C@H]2C[C@H]1CN2C(=O)C1(C#N)CCCC1 1565548688 IDNWNYLXECEESN-MJBXVCDLSA-N 274.364 2.262 30 40 CEEB CN(C)C(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 40091213 LADNAIIOFSLZJJ-UHFFFAOYSA-N 267.288 2.447 30 40 CEEB N#Cc1ccc(NC(=O)NCc2cccnc2)cc1 32841310 ODYZVRBQRXJWLJ-UHFFFAOYSA-N 252.277 2.275 30 40 CEEB CCCC[C@H](NC[C@](C)(O)C#Cc1ccccc1)C(=O)O 3167802 ZOTYXFIKHGOFFF-DOTOQJQBSA-N 289.375 2.022 30 40 CEEB Cc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccco2)cc1 4901584 NMGGXFFYEGDCST-ZDUSSCGKSA-N 283.283 2.454 30 40 CEEB N#Cc1ccccc1NC1=NS(=O)(=O)c2ccccc21 7467933 ZTVDVRCDTYIARR-UHFFFAOYSA-N 283.312 2.119 30 40 CEEB COc1cc(O)c(/C=N\N=C/c2ccco2)c(OC)c1 8637377 LSDZUDPKGNMYJX-SRKDFGFSSA-N 274.276 2.455 30 40 CEEB C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C(=O)Oc1ccccc1 8700274 QXLXWUIPTLQVRE-QVHKTLOISA-N 290.315 2.271 30 40 CEEB CC(C)OC(=O)CS[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965165 NFMSERTWXYGWPK-ANVRHAKTSA-N 257.355 2.300 30 40 CEEB N#C[C@H](c1c(F)cccc1Cl)N1CCOCC1 19934599 RUIGXZVYPIEHFW-LLVKDONJSA-N 254.692 2.376 30 40 CEEB N#Cc1ccccc1CSc1nnnn1C1CC1 8343891 CUEUFNMGTKBPEC-UHFFFAOYSA-N 257.322 2.172 30 40 CEEB COc1ccc(N/C(O)=N/[C@@H](CCSC)C(=O)O)cc1 82087971 DSGXWCJMIHPIJD-NSHDSACASA-N 298.364 2.227 30 40 CEEB CCNC(=S)NNc1oc(-c2ccccc2)nc1C#N 72238747 VKZOMHSLAWOEBX-UHFFFAOYSA-N 287.348 2.024 30 40 CEEB O=C(C#Cc1ccccc1)NC[C@@H](CCO)c1ccccc1 89821605 ALJFZOAFZXEPSJ-GOSISDBHSA-N 293.366 2.321 30 40 CEEB COc1c2c(cc3c1[C@@H](C/C(C)=N\O)N(C)CC3)OCO2 32110853 YOYOJDLMJVKPRB-WIWNTQSISA-N 292.335 2.193 30 40 CEEB C=CCc1ccccc1OCc1ncc(C(=O)O)cn1 217379859 OYJIHDTWDGPCDM-UHFFFAOYSA-N 270.288 2.482 30 40 CEEB Cc1csc([C@H]2COCCN2CCCC#N)n1 195571356 LLVAKISGLJUCQU-LLVKDONJSA-N 251.355 2.129 30 40 CEEB C=CCNC(=O)C[C@@H]1CC(=O)Oc2cccc(Cl)c21 80345773 NMACDAOYXICSCN-SECBINFHSA-N 279.723 2.425 30 40 CEEB C#CCOc1sc(C(=O)OC)c(O)c1Br 96511005 WOYMPANRUVVSJR-UHFFFAOYSA-N 291.122 2.015 30 40 CEEB COC(=O)/C=C1\OC(c2ccc(OC)cc2)=C(Cl)C1=O 1647052 SLDQNGPWFHMXHZ-YFHOEESVSA-N 294.690 2.259 30 40 CEEB CC(=O)Nc1ccc(/C=N/NC(=S)NCC(C)C)cc1 5452701 HRGYJFWTFNRTAZ-CXUHLZMHSA-N 292.408 2.099 30 40 CEEB Cc1cc(C)nc(N/C=C2\C(=O)Oc3ccccc3C2=O)n1 100577885 IXFLIPOSFXOYQO-WQLSENKSSA-N 295.298 2.191 30 40 CEEB CCCCN(C)CC(=O)NC1(C#N)CCCCC1 32830911 SLWOKNPPPKZMTP-UHFFFAOYSA-N 251.374 2.061 30 40 CEEB CC1CCN([C@@H](C/N=C(\N)N(C)C)c2ccccc2)CC1 170909456 HFCJDTRUMNGBDT-INIZCTEOSA-N 288.439 2.336 30 40 CEEB Cc1nnc(NCCc2ccc3c(c2)OCO3)c(C#N)c1C 24054733 YDQRBNYGAYXCIM-UHFFFAOYSA-N 296.330 2.348 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2c(C)noc2C)c1 24346928 KARYIQSQWOZCBS-UHFFFAOYSA-N 276.317 2.074 30 40 CEEB N#CCc1nc(-c2ccccc2OC(F)F)no1 4206171 NAQDDFOSGDYAER-UHFFFAOYSA-N 251.192 2.404 30 40 CEEB C=C(C)CNC(=S)N1CCn2c1nc1ccccc12 5109669 DRWWJTAJJCEKPN-UHFFFAOYSA-N 272.377 2.307 30 40 CEEB Cc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)s1 5274209 MVHHCWHCOVLUCZ-IZZDOVSWSA-N 263.282 2.201 30 40 CEEB N/C(=N\C[C@@H]1CCCO1)SCc1cccc([N+](=O)[O-])c1 7814631 UPUWAOWIMKEKBR-LBPRGKRZSA-N 295.364 2.322 30 40 CEEB CN/C(=N\C#N)SCc1cc2c(cc1Cl)OCO2 4603144 VCCXUOXFIPKGHT-UHFFFAOYSA-N 283.740 2.358 30 40 CEEB Cc1nn(C)c(C)c1C/C(O)=N/c1nc(C2CCC2)n[nH]1 97136341 DTNOTSPPYLBITM-UHFFFAOYSA-N 288.355 2.253 30 40 CEEB N#CC1(NC(=O)Cc2ccc(F)c(F)c2)CCSCC1 95440112 LJBFMCCBUKOTNU-UHFFFAOYSA-N 296.342 2.413 30 40 CEEB C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1O 409083652 VQOAKYUQCIVMGX-GHXNOFRVSA-N 273.288 2.445 30 40 CEEB C#Cc1cccc(NC(=O)c2cccc(C(N)=O)c2)c1 41637886 ZDGXXDBQWUYBQE-UHFFFAOYSA-N 264.284 2.019 30 40 CEEB C=CCn1nc(OCc2ccc(F)cc2)c(C#N)c1N 225837312 FMYZLKJOSKDFRB-UHFFFAOYSA-N 272.283 2.241 30 40 CEEB CC1CCN(c2nn(-c3ccccc3)nc2C#N)CC1 256048417 SUXIAYXEARYTHO-UHFFFAOYSA-N 267.336 2.375 30 40 CEEB C[C@H]1Cc2cc(-c3ccc(C#N)c(=O)[nH]3)ccc2O1 31815131 SKMOJNSDGOPUCE-VIFPVBQESA-N 252.273 2.237 30 40 CEEB C=CCNC(=O)[C@H](C#N)C(=O)c1ccc(C)c(Cl)c1 100819217 AIBVIKYKYMCHSH-LLVKDONJSA-N 276.723 2.273 30 40 CEEB Cc1ccc(C)c(NC(=O)C[n+]2ccc(N(C)C)cc2)c1 3252094 CKAPUTLQCQCIRU-UHFFFAOYSA-O 284.383 2.296 30 40 CEEB N#Cc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1 4264590 RVWFSJZIICQXGC-UHFFFAOYSA-N 280.243 2.454 30 40 CEEB C=CCSC(=N)N/N=C/c1cc([N+](=O)[O-])ccc1O 1803845 BDQUYKZUEMHXNA-NTUHNPAUSA-N 280.309 2.078 30 40 CEEB C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2nccs2)O1 306135376 OPHQCNPKLUTSFV-MGPQQGTHSA-N 294.420 2.468 30 40 CEEB C=CCNC(=O)Nc1ccc(C(=O)NCC)cc1C 48108791 SNLLSTXAJHNLRL-UHFFFAOYSA-N 261.325 2.052 30 40 CEEB CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1 13684395 INVWJBAHOMIKRU-LICLKQGHSA-N 292.408 2.242 30 40 CEEB C/N=C(/NCC[C@@H](C)OC)N[C@@H](C)c1ccccc1 65502970 YYENDZAKLKQGFZ-OLZOCXBDSA-N 263.385 2.338 30 40 CEEB C/N=C1/S/C(=C/c2ccc(OC)cc2OC)C(=O)N1C 408928990 GHPGQROCAWOCKM-SEGNDCOSSA-N 292.360 2.236 30 40 CEEB Cc1ccc(C)c(N/C(N)=N/CCN2CCCC2)c1 72272407 VPJDROFFLGJYDV-UHFFFAOYSA-N 260.385 2.126 30 40 CEEB CC(C)[C@@H](O)CCNc1ccc([N+](=O)[O-])c(C#N)c1 97144949 QIUNJVQFASOCIP-ZDUSSCGKSA-N 263.297 2.285 30 40 CEEB C#CCC(C)(C)OC[C@H](O)CN1CCCC[C@H]1C 28295235 IMVACYFJLOJCNW-ZIAGYGMSSA-N 253.386 2.040 30 40 CEEB CCO[C@H]1C[C@@](O)(CNCc2ccc(C#N)cc2)C1(C)C 188904938 VTEATYAKAIZQEQ-DOTOQJQBSA-N 288.391 2.214 30 40 CEEB N#Cc1cnc(N2CCC[C@@H]2[C@H]2CCCOC2)c(F)c1 515379301 RUCPWCWWRSISGK-GXTWGEPZSA-N 275.327 2.488 30 40 CEEB CC(=O)[C@@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 3846708 WUTYHTAHLPCSRI-BMFZPTHFSA-N 270.332 2.120 30 40 CEEB biogenic Cc1ccc(CNc2nccnc2C#N)c(N(C)C)c1 84928106 CZWAHKHQBHSWJP-UHFFFAOYSA-N 267.336 2.335 30 40 CEEB C=C(C)COCCNC(=O)NCc1ccc(C)s1 96474896 KDARUUHPYOYLBY-UHFFFAOYSA-N 268.382 2.448 30 40 CEEB N#CCCCCN1CCN(Cc2cccc(O)c2)CC1 96452012 ZSFHCCUBPWWNMH-UHFFFAOYSA-N 273.380 2.204 30 40 CEEB C[C@]12OCC(C#N)(C#N)[C@](C#N)(C(=N)O1)[C@H]2c1ccccc1 5053478 BAXNSEMIVSSOBB-NOLJZWGESA-N 292.298 2.068 30 40 CEEB Cn1c(=O)n(Cc2ccccc2C#N)c2ccccc21 32883763 BPCDHKNLJMOBSE-UHFFFAOYSA-N 263.300 2.260 30 40 CEEB N#Cc1cc2ccccc2nc1N1CCC[C@@H](N)C1 71386040 RELBTMRDBWLZGE-CYBMUJFWSA-N 252.321 2.034 30 40 CEEB CN(Cc1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cn1 30523505 QKESJIOEFSPDEF-UHFFFAOYSA-N 268.276 2.498 30 40 CEEB COc1c2c(cc3c1[C@H](C/C(C)=N/O)N(C)CC3)OCO2 100747609 YOYOJDLMJVKPRB-UJFYRASASA-N 292.335 2.193 30 40 CEEB CCCN(CC#N)C(=O)C[C@@H](NC(C)=O)c1cccs1 40556320 TVDCQYKVSDMHLJ-GFCCVEGCSA-N 293.392 2.078 30 40 CEEB COC(=O)/C(C(=O)CSc1ccc(Cl)cc1)=C(\C)N 104749275 PRWWFTHBQOYGPM-XYOKQWHBSA-N 299.779 2.407 30 40 CEEB COC(=O)/C(=N/O)c1ncc(C(F)(F)F)cc1Cl 100273931 XUPNLVIURBIAIE-VIZOYTHASA-N 282.605 2.105 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CC1 17122603 JAUBHVJLLIRUQP-UHFFFAOYSA-N 255.277 2.143 30 40 CEEB CO/N=C/[C@H](C(C)=O)C(=O)Nc1ccc(Cl)cc1 4073270 NHPGTBIRYPVTHX-LLUUXILJSA-N 268.700 2.116 30 40 CEEB CC[C@@H](Oc1ccccc1Cl)C(=O)NCC#N 96451220 CQMUQCNBLFUKRJ-SNVBAGLBSA-N 252.701 2.137 30 40 CEEB CC1(C)CCCN1S(=O)(=O)c1ccc(F)c(C#N)c1 69561837 GTTVGUHRLUIDPR-UHFFFAOYSA-N 282.340 2.260 30 40 CEEB CC(C)/N=C(/S)N/N=C/c1ccc2c(c1)OCCO2 8691221 PHIMIJBJYDOSBV-RIYZIHGNSA-N 279.365 2.076 30 40 CEEB Cc1cc(C)n(C[C@H]2CCCN2c2ccc(C#N)cn2)n1 69919276 QKUNKYNTQCGNAX-OAHLLOKOSA-N 281.363 2.436 30 40 CEEB C=CCCC[C@H](C)N1CCN(CC(C)(C)O)CC1 95459864 ZDDTUTWRPPOAKY-AWEZNQCLSA-N 254.418 2.120 30 40 CEEB C=CCO[C@H]1CCN(C(=O)C[C@H](C)c2c(C)n[nH]c2C)C1 96502614 WDRJWBVLHCNNBM-FZMZJTMJSA-N 291.395 2.324 30 40 CEEB C=C(C)C[C@H]1NC(=O)N(c2ccc(C)s2)C1=O 630951286 JXDLKBJJRJZETQ-SECBINFHSA-N 250.323 2.448 30 40 CEEB NC(=O)COc1ccc(C(=O)/C=C\c2ccccc2)cc1 32270956 GWTMMRLRNBKVFU-WDZFZDKYSA-N 281.311 2.447 30 40 CEEB CC[C@@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N 4143885 HBURMDUSFMIZFW-UOVKNHIHSA-N 284.319 2.233 30 40 CEEB N#Cc1cccc(C(=O)NCc2cc(C3CC3)ncn2)c1 585360313 FWVFYGKBWSNTIX-UHFFFAOYSA-N 278.315 2.156 30 40 CEEB Cc1nnc(NC[C@H](O)c2ccccc2F)c(C#N)c1C 40083181 VDLVBAOASZPINW-AWEZNQCLSA-N 286.310 2.250 30 40 CEEB COc1cccc(/C=C2\C(=O)C3CCN2CC3)c1OC 32533152 UTWOXVBQYALSEL-JLHYYAGUSA-N 273.332 2.339 30 40 CEEB N#Cc1ccc(C(=O)NCCc2cn3c(n2)CCCC3)cc1 32778195 HHTLRWDOMNZQKZ-UHFFFAOYSA-N 294.358 2.064 30 40 CEEB Cc1cccc[n+]1CC(=O)[C@@H](C#N)c1ccccc1 3268597 YVUCRLGDPDSHEE-HNNXBMFYSA-N 251.309 2.159 30 40 CEEB COc1cc(=O)n(-c2cccc(C(F)(F)F)c2)nc1C#N 1401231 MOJKKCYTBVRMNP-UHFFFAOYSA-N 295.220 2.132 30 40 CEEB CSC(/N=C\N(C)C)=N\N=C/c1cccs1 104245035 QEZFOERBFFMZGZ-CTKVDNPCSA-N 254.384 2.391 30 40 CEEB C[C@H](Cn1cccn1)NCc1cc(C#N)ccc1F 47944449 FIPRKGRLYGXQRS-LLVKDONJSA-N 258.300 2.072 30 40 CEEB N#Cc1ccc(NC(=O)COC(=O)c2ccc(F)cc2)cc1 3235721 KQUVQHRNHFIWAW-UHFFFAOYSA-N 298.273 2.493 30 40 CEEB N#Cc1ccc(CC(=O)N2CCC[C@H](n3cccn3)C2)cc1 65609677 HKQLPTJWKIWPCI-INIZCTEOSA-N 294.358 2.161 30 40 CEEB CO/C(O)=N/c1nnc(-c2ccc(OC)cc2)s1 17207365 JWDQAKHDXLJFFO-UHFFFAOYSA-N 265.294 2.406 30 40 CEEB COc1c([C@@H]2CCCN2c2ncccc2C#N)c(C)nn1C 72276563 JCFGNNCTJZTROL-ZDUSSCGKSA-N 297.362 2.345 30 40 CEEB CCc1cc(C(=O)OCc2ccc(C#N)cc2C)cc(=O)[nH]1 97113093 MEKDUDLNEFTEIK-UHFFFAOYSA-N 296.326 2.474 30 40 CEEB CC1=NOC(=O)/C1=C\c1cc(Br)ccc1O 409078887 DQIRRSKERLQZBI-UITAMQMPSA-N 282.093 2.471 30 40 CEEB CCOC(=O)c1ccnc(Nc2ccc(C#N)cc2)n1 76818170 DVBYTYGANLEDTE-UHFFFAOYSA-N 268.276 2.269 30 40 CEEB COC(=O)N1CCC(Nc2ccc(Cl)c(C#N)n2)CC1 78551202 GHMSVPKVJBNSEI-UHFFFAOYSA-N 294.742 2.249 30 40 CEEB C#CCC(C)(C)OC[C@@H](O)CN1CCCC[C@H]1C 35074983 IMVACYFJLOJCNW-KGLIPLIRSA-N 253.386 2.040 30 40 CEEB CCc1cccc(OCCn2cccc(C#N)c2=O)c1 96501079 CEAGUIMTMCLPPI-UHFFFAOYSA-N 268.316 2.361 30 40 CEEB C=CCNC(=O)c1ccccc1OC[C@@H]1CCCO1 40476045 PGDQCQUTDJVLCS-LBPRGKRZSA-N 261.321 2.160 30 40 CEEB C[C@@H](C#N)CN(C)c1ncnc2c1cnn2-c1ccccc1 40527840 VJHMGTCSEAQIJF-LBPRGKRZSA-N 292.346 2.411 30 40 CEEB N#Cc1cccc(S(=O)(=O)Nc2cccc3c[nH]nc23)c1 24425339 ASAQESVKSFVPMN-UHFFFAOYSA-N 298.327 2.235 30 40 CEEB Cc1cnc(C(=O)OCc2cc(C#N)ccc2F)cn1 11151872 GHJIQVUTNZUDQH-UHFFFAOYSA-N 271.251 2.153 30 40 CEEB CCN(C[C@@H]1CCCO1)c1ccc(C#N)cc1[N+](=O)[O-] 49236208 GKPXOEUSURPPBH-LBPRGKRZSA-N 275.308 2.472 30 40 CEEB Cc1cc(C)nc(N/N=C/c2ccc(C#N)cc2)n1 5158183 JUQSTRULORDUJK-CXUHLZMHSA-N 251.293 2.411 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Cl)cc2)S1 4695862 TVGRVJFOSPCXHC-POHAHGRESA-N 280.736 2.446 30 40 CEEB Cc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])o1 9336239 GYFAAXVSHUWMIE-UHFFFAOYSA-N 262.250 2.309 30 40 CEEB CC(C)C[C@@H](C#N)NC(=O)COC1CCCCC1 69563383 LPSZAAVGWFJMFI-LBPRGKRZSA-N 252.358 2.390 30 40 CEEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1O 408929355 JAMDECOCEGNDMD-CCQVQAEASA-N 292.360 2.323 30 40 CEEB CCOc1ccccc1/C=C1\S/C(=N/C(C)=O)NC1=O 32189162 LXBCKNYGHDMEAP-WQLSENKSSA-N 290.344 2.192 30 40 CEEB O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O)cc1O 31456876 YQHMWTPYORBCMF-UTCJRWHESA-N 272.256 2.405 30 40 CEEB [N-]=[N+]=Nc1cc2ccc(OCC(=O)O)cc2oc1=O 96524100 YAQFELQGUDNEFQ-UHFFFAOYSA-N 261.193 2.198 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(Cc1cccnc1OC)C2 247823574 DXXWTGIKRJULMK-CFVMTHIKSA-N 274.364 2.256 30 40 CEEB C=C(C)Cn1ccn(-c2cccc(C)c2C)c(=O)c1=O 2086946000 GRMMXUVWIYUUMF-UHFFFAOYSA-N 270.332 2.192 30 40 CEEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)N2CCCC2)cc1C 103502682 YTKSTVBNSKENNN-CQSZACIVSA-N 270.332 2.248 30 40 CEEB C=CCOc1ccc(C(=O)NCCCOCC)cc1 8496964 RZRGGGOWSPBMTO-UHFFFAOYSA-N 263.337 2.408 30 40 CEEB N#Cc1ccc(NC(=O)Cn2ccnc2)cc1Cl 29594178 KZTNUCQRYRBCJT-UHFFFAOYSA-N 260.684 2.047 30 40 CEEB C=C(C)CN(CC)C(=O)[C@@H]1CCCN(C(=O)C(C)C)C1 46195436 KWMYOVBJARIJIS-CQSZACIVSA-N 280.412 2.306 30 40 CEEB C/C(=C\C(=O)c1ccc(C)cc1)N1CCC[C@@H]1C(N)=O 13150328 MSVCNBGCZCAWKM-IEZBTEQYSA-N 272.348 2.031 30 40 CEEB C=CCOc1ccc(CN2CCNC(=O)CC2)cc1Cl 93101478 YTBHSHVNDSXOLY-UHFFFAOYSA-N 294.782 2.227 30 40 CEEB CCCCc1nnc(S)n1/N=C/c1cccnc1 5850380 QJYSHSBBHZGJNC-NTEUORMPSA-N 261.354 2.187 30 40 CEEB C=C(C)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl 98070548 HEMFFCMKERZMBY-UHFFFAOYSA-N 288.752 2.476 30 40 CEEB CC#CCNC(=O)N[C@@H](C)c1cnn(Cc2ccccc2)c1 95977574 XBGLYQOAGWQMHK-AWEZNQCLSA-N 296.374 2.315 30 40 CEEB COc1cc2c(cc1/C=N/Nc1ccccn1)OCO2 409053879 ROKMUYXDBSOEMM-LZYBPNLTSA-N 271.276 2.265 30 40 CEEB C=CCNC(=O)Nc1ccc(-n2cccn2)cc1C 190690404 KCJWRHLMFJVEBD-UHFFFAOYSA-N 256.309 2.488 30 40 CEEB Cc1[nH]ccc1/C(O)=N/[C@@H](CC(=N)O)C1CCOCC1 331121669 BGJZUZFBGCADFP-LBPRGKRZSA-N 279.340 2.348 30 40 CEEB COC(=O)c1ncccc1OCc1cc(F)ccc1C#N 96484843 BFTRICADTWTCGZ-UHFFFAOYSA-N 286.262 2.458 30 40 CEEB CC(=O)N1CCc2c(sc(NC(=O)C(C)C)c2C#N)C1 4275209 BCHWMQLLQRLGPG-UHFFFAOYSA-N 291.376 2.119 30 40 CEEB CCc1cc(C(=O)Nc2ccc(CC#N)cc2)[nH]n1 32235726 UOIPYDIDRDSWHG-UHFFFAOYSA-N 254.293 2.290 30 40 CEEB N#Cc1cccc(OCCCN2CCCCC2=O)c1 34674842 FFZFJGGMRBGDOH-UHFFFAOYSA-N 258.321 2.340 30 40 CEEB in-vitro COC(=O)C1=C(C)N/C(=C/c2sccc2C)C1=O 8683285 FXNHWMZGJCWBCF-RMKNXTFCSA-N 263.318 2.017 30 40 CEEB COC1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O 100396337 YTRUZYBMZGIRFA-FOWTUZBSSA-N 256.305 2.494 30 40 CEEB N#Cc1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1 6061519 ZMBBHFWMYSWSRR-UHFFFAOYSA-N 297.270 2.484 30 40 CEEB CC1(C)CC(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2)CO1 4728610 BJNYPMAYLLZSJA-PTNGSMBKSA-N 277.280 2.131 30 40 CEEB CN(C)C[C@@H]1CCCCN1C(=O)c1cccc(C#N)c1 66948648 XSSYTITTWHJWCZ-HNNXBMFYSA-N 271.364 2.115 30 40 CEEB Cc1cc(C)n(CCCNC(=O)C#Cc2ccccc2)n1 81109065 BVMIIISQYNCPBN-UHFFFAOYSA-N 281.359 2.058 30 40 CEEB C=CCO[C@@H](C)C(=O)N1CCc2ccc([N+](=O)[O-])cc21 68766332 MVKOCLGTXWCPDK-JTQLQIEISA-N 276.292 2.075 30 40 CEEB C[C@@H](Cn1cccn1)NCc1ccc(F)cc1C#N 69951488 OSYLZAZGGJHSLY-NSHDSACASA-N 258.300 2.072 30 40 CEEB N#Cc1ccc2nc(N[C@H]3CCC[C@H]3C(N)=O)ccc2c1 92920721 UNPLSCXEBTXXLP-OCCSQVGLSA-N 280.331 2.172 30 40 CEEB N#CCc1cccc(C(=O)NCc2cccc(C(=O)O)c2)c1 97018461 GEQAJCFLNSRNQP-UHFFFAOYSA-N 294.310 2.381 30 40 CEEB CCCNc1ccc(C#N)cc1NC(=O)Cn1ccnc1 84756627 BDGXQIUTETWIMR-UHFFFAOYSA-N 283.335 2.215 30 40 CEEB C=C(C)CN1C(=O)CCc2cc(OCCC(=O)O)ccc21 218786799 UXVJZPORHNGMCS-UHFFFAOYSA-N 289.331 2.395 30 40 CEEB CN(C)Cc1cc(C#N)cc(Br)c1O 225722966 ZEQCLLDDLVXRED-UHFFFAOYSA-N 255.115 2.088 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(C(C)C)cc1 96420362 OZFVEZJKNIRFDJ-SOUVJXGZSA-N 284.359 2.368 30 40 CEEB Cc1ccccc1[C@H](O)CNC(=O)C1(C#N)CCCC1 96475380 XVMDJRJBIWUMTA-CQSZACIVSA-N 272.348 2.229 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1ccc2c(c1)OCO2 96184327 BMIJSFCEJQUWQV-LSDHHAIUSA-N 286.375 2.250 30 40 CEEB C[C@H](C#N)S(=O)(=O)Nc1cccc(Cl)c1N(C)C 95454527 DOVICAGMCXWSKK-MRVPVSSYSA-N 287.772 2.060 30 40 CEEB C=CCNC(=O)c1cc2ccc(OC)cc2nc1C 12606032 TYRDRPLSWCSLAE-UHFFFAOYSA-N 256.305 2.468 30 40 CEEB N#CC[C@H](O)CNc1ncc(C(F)(F)F)cc1Cl 20389585 LTZIGNBKBAUAHK-ZETCQYMHSA-N 279.649 2.440 30 40 CEEB O=CC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 54238931 LLLXWPQJPJVDFV-UHFFFAOYSA-N 262.309 2.048 30 40 CEEB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CCC#N)C2=O 10023468 ONFRBUYQYQRIEA-YGRLFVJLSA-N 263.341 2.037 30 40 CEEB Cc1cc(C(=O)N(CCC#N)CCC#N)c2c(C)noc2n1 58296501 YCHNSIREPKINDM-UHFFFAOYSA-N 297.318 2.109 30 40 CEEB N#C[C@@]1(NC(=O)CCc2cc(F)ccc2F)CCSC1 58341097 UBBXCVVKRJAYEG-AWEZNQCLSA-N 296.342 2.413 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(F)cc2F)S1 3903032 DVQFSHBJZHDYKO-WMZJFQQLSA-N 282.271 2.071 30 40 CEEB C#Cc1cccc(N(CC(N)=O)Cc2cccs2)c1 65608909 CZZNDWILWXCOGT-UHFFFAOYSA-N 270.357 2.221 30 40 CEEB Cc1cc(O)c(C(=O)/C=C/c2cccc(O)c2)c(=O)o1 96448545 VFQYDUYTWWFDJK-AATRIKPKSA-N 272.256 2.256 30 40 CEEB biogenic N#Cc1ccc(CSc2nnnn2C2CC2)cc1 8072340 JSDBOHCVZBAVNX-UHFFFAOYSA-N 257.322 2.172 30 40 CEEB CC[C@H](C)/N=C(/N)NCc1ccc(N2CCCCC2)nc1 69484918 AVVMZRVGNAHLNE-ZDUSSCGKSA-N 289.427 2.275 30 40 CEEB N#Cc1ncn(Cc2ccc(Cl)cc2[N+](=O)[O-])c1C#N 97046126 WBTPQFHLDQDHAM-UHFFFAOYSA-N 287.666 2.236 30 40 CEEB N#CC1(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)CCCC1 72282747 QRRVTRCOAPQBLB-LBPRGKRZSA-N 272.352 2.200 30 40 CEEB N#CCC[C@@H](C#N)CN1CCN(c2ccccc2)CC1 32514629 XDEQXRYBMZXYAM-HNNXBMFYSA-N 268.364 2.252 30 40 CEEB CCCNc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C#N 225728294 RNXVTBKLQGADTH-UHFFFAOYSA-N 250.214 2.197 30 40 CEEB O/C(=N/CC1(c2ccccn2)CC1)c1ccc(O)nc1 330032898 UDJRCIMHJXMWSY-UHFFFAOYSA-N 269.304 2.219 30 40 CEEB CS(=O)(=O)CCCSc1cccc(C#N)c1 96467332 DIWVIYSQQFGFIJ-UHFFFAOYSA-N 255.364 2.085 30 40 CEEB N#Cc1nccnc1Oc1cccc(-n2ccnc2)c1 96413746 URYFMOFASAEFMO-UHFFFAOYSA-N 263.260 2.326 30 40 CEEB C=CCN1CCC(NC(=O)Cc2ccc(F)cc2)CC1 96182348 LIGMCMRUYIKRFE-UHFFFAOYSA-N 276.355 2.135 30 40 CEEB CC(C)c1nnc(C/N=C(\N)N2CCC[C@H](C)C2)s1 97227554 PKUAFLJIFMDKEW-JTQLQIEISA-N 281.429 2.208 30 40 CEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(F)c1 5002878 CPXKNUKGRGNURI-ZDUSSCGKSA-N 290.294 2.183 30 40 CEEB Cc1ccc(-c2n[nH]c(=O)n2/N=C\c2ccccc2O)cc1 5831838 XUQJUCVDMIHNCH-YVLHZVERSA-N 294.314 2.135 30 40 CEEB C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1OCC 4321002 FIEXIANEWJDMNN-UKTHLTGXSA-N 285.299 2.413 30 40 CEEB Cc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1[N+](=O)[O-] 5602142 QUIIZUYLYYARRI-WUXMJOGZSA-N 277.309 2.348 30 40 CEEB C=CCN1CCC2(C1)CN(C(=O)/C=C/c1cccs1)C2 1565548956 JOJNIXAKQNGAHF-AATRIKPKSA-N 288.416 2.482 30 40 CEEB C#Cc1cccc(NC(=O)CCOC[C@@H]2CCCO2)c1 32930927 SRAIXLVZCUJBMI-HNNXBMFYSA-N 273.332 2.192 30 40 CEEB Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])o1 437206 ZPFPAYASEQZDLK-VGOFMYFVSA-N 271.236 2.002 30 40 CEEB N#C[C@H](C(=O)c1cc(F)cc(F)c1)C(=O)N1CCCCC1 103502509 HWMDAYVDLBPFJX-CYBMUJFWSA-N 292.285 2.300 30 40 CEEB N#C[C@@H](C(=O)c1cccc(Cl)c1)C(=O)N1CCCC1 103502553 LUKCKKRYDWPDRA-LBPRGKRZSA-N 276.723 2.285 30 40 CEEB Cc1nc(-n2ncc(C#N)c2N)c2c3c(sc2n1)CCC3 87076 JHMAUCXNBWWBFK-UHFFFAOYSA-N 296.359 2.128 30 40 CEEB C[C@@H]1[C@@H]2CC3C[C@@H]4C[C@@H](C3)CC2(C4)OS1(=O)=O 100477903 XRDLIOJNINEUQK-AXEJSYOXSA-N 256.367 2.320 30 40 CEEB C=CCCOCC(=O)N[C@@H]1CCOc2ccccc21 48374080 MFOCHGMVZLXXGT-CYBMUJFWSA-N 261.321 2.219 30 40 CEEB C/C(=N\OCc1ccc(C#N)cc1)c1cnn(C)c1 96298121 GUQCXWHRFKVAGR-GZTJUZNOSA-N 254.293 2.233 30 40 CEEB N#Cc1cccnc1N1CCC[C@@H](N2CCCC2)C1 71811114 YCSJCKNZMDHLTM-CQSZACIVSA-N 256.353 2.018 30 40 CEEB CCO[C@@H]1C[C@@H](NC(=O)C2(C#N)CCCC2)C1(C)C 71915428 KVJJXLDWKOQLTK-VXGBXAGGSA-N 264.369 2.390 30 40 CEEB N#Cc1cnn(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c1N 69771164 DVVOPANVEACYHA-RYUDHWBXSA-N 286.722 2.434 30 40 CEEB CN/C(=N\CC1(c2ccc(F)cc2)CC1)NC1CC1 72270957 UJZFOVVWQOGJIL-UHFFFAOYSA-N 261.344 2.185 30 40 CEEB CN(CC#N)CCS(=O)(=O)c1ccc(C(C)(C)C)cc1 84284489 RBMHZNGXEOENDT-UHFFFAOYSA-N 294.420 2.213 30 40 CEEB CC(=O)N[C@@H](C#N)c1nnc(Nc2ccc(C)cc2)s1 72238744 ZJYRASBBYOOAFM-NSHDSACASA-N 287.348 2.291 30 40 CEEB NC(=O)COc1ccc(/C=N/Cc2ccccc2)cc1 199307887 XPSKMBMDGGDMJW-WOJGMQOQSA-N 268.316 2.170 30 40 CEEB C=CCSc1nnc(NC(=O)NCCC)s1 225776424 OIEMJQZQHKJOFS-UHFFFAOYSA-N 258.372 2.348 30 40 CEEB CSCCCC(=O)Nc1cc(C#N)ccc1O 96450052 JMGSSSDLUXJBKB-UHFFFAOYSA-N 250.323 2.346 30 40 CEEB CN1CCC[C@@]12CCCN(C(=O)c1cccc(C#N)c1)C2 96071394 QFRUUAHRQPAIDD-KRWDZBQOSA-N 283.375 2.259 30 40 CEEB C[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)CCCC#N 245339043 QEGIZYAWHFVSBK-FRRDWIJNSA-N 270.398 2.273 30 40 CEEB NCCOCCC(F)(F)C(F)(F)C(F)(F)F 1565671602 GONDPJSEYSWGJR-UHFFFAOYSA-N 257.149 2.185 30 40 CEEB N#CCSC1=NS(=O)(=O)c2cc(Cl)ccc2N1 9762032 QMEABEMUKBMNGW-UHFFFAOYSA-N 287.753 2.067 30 40 CEEB COc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1O 20033968 YBYPLTKWHJHAFN-BAQGIRSFSA-N 267.668 2.370 30 40 CEEB CCOC(=O)c1cc(C#N)c2oc3ccccc3n2c1=O 1663296 SHKDUEGFTHISJX-UHFFFAOYSA-N 282.255 2.094 30 40 CEEB CCOC(=O)c1cc(C#N)c(SCC#N)nc1C 3269586 DKOHGUJUCHQWOI-UHFFFAOYSA-N 261.306 2.054 30 40 CEEB O=C(ON=C1CCCC1)[C@H]1CC=CC[C@H]1C(=O)O 6317315 KODNOUNILNTVIJ-MNOVXSKESA-N 251.282 2.127 30 40 CEEB C=CCNc1cnn(-c2ccccc2)c(=O)c1Cl 1748355 JRXUSHPHUUNPCF-UHFFFAOYSA-N 261.712 2.484 30 40 CEEB CC#CCN(c1nccs1)S(=O)(=O)c1ccccc1 95961142 AOVDHDGXKYSGBF-UHFFFAOYSA-N 292.385 2.362 30 40 CEEB CCC(=O)N1CCC(=NNc2ccccc2C(=O)O)CC1 64306479 FWJFERKNRVYQHG-UHFFFAOYSA-N 289.335 2.185 30 40 CEEB N#CC1(NC(=O)c2ccc(OCc3ccccn3)cc2)CC1 96426526 DAGURNIKEBDGRN-UHFFFAOYSA-N 293.326 2.447 30 40 CEEB Cc1nc(C)n(C[C@H]2CCCN(c3ccc(C#N)cn3)C2)n1 69698013 JVHPNQCJLPSTJG-HNNXBMFYSA-N 296.378 2.078 30 40 CEEB COCc1cc(C)n(Cc2ccccc2C#N)c(=O)c1C#N 408604422 IVWSUCPWSVPJRL-UHFFFAOYSA-N 293.326 2.095 30 40 CEEB COc1cc(CN(CCC#N)Cc2ccccn2)ccn1 89429346 GHLBDMCWDGNUDN-UHFFFAOYSA-N 282.347 2.401 30 40 CEEB Cc1cccc(Cn2c(C#N)cc(N)c2N(C)C)c1 225863567 DJODXXOZNAHFBA-UHFFFAOYSA-N 254.337 2.365 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1ccncc1 96082445 JHNXZCQSVLGQLW-YESZJQIVSA-N 288.391 2.264 30 40 CEEB CC(C)CNC(=O)CNc1c(Cl)cccc1C#N 96429307 GRHAQPFVMQGQOC-UHFFFAOYSA-N 265.744 2.396 30 40 CEEB N#Cc1ccc(I)c(F)c1F 97441997 ZIVVROFCZFRQRM-UHFFFAOYSA-N 265.000 2.441 30 40 CEEB C[C@@H](O)CC(C)(C)CNC(=O)NCc1cccc(C#N)c1 78940406 JLENOAINLBCHTP-GFCCVEGCSA-N 289.379 2.155 30 40 CEEB CCCN1C(=O)CS/C1=N\c1ccc(O)cc1 12411187 GAWNIKSYIWMACX-SEYXRHQNSA-N 250.323 2.365 30 40 CEEB CNC(=S)N/N=C/c1ccccc1OCC(C)C 169884097 GYOWRNPAMWAARL-OVCLIPMQSA-N 265.382 2.149 30 40 CEEB C[C@H]1CN(c2ccc([N+](=O)[O-])cc2C#N)C[C@@H](C)O1 13136437 BETHHWMSPNBMSR-AOOOYVTPSA-N 261.281 2.080 30 40 CEEB N#CCn1c(=O)n(C2CCCCC2)c(=O)c2sccc21 32104755 ODZFCQSSTRGCIX-UHFFFAOYSA-N 289.360 2.253 30 40 CEEB O=C(CO/N=C/c1cccs1)NCc1ccco1 47823672 UXVIJYRMYCUMKK-RIYZIHGNSA-N 264.306 2.008 30 40 CEEB N#Cc1ccc(NC(=O)NN2CCCCCC2)cc1 1574993 HOBAYTHSJZLYOL-UHFFFAOYSA-N 258.325 2.471 30 40 CEEB C=CCn1cnc2c(cnn2-c2cccc(C)c2C)c1=O 4479177 GALRRITVDLNNRJ-UHFFFAOYSA-N 280.331 2.385 30 40 CEEB CN(CCC#N)C(=O)[C@@H]1CC(c2ccc(Cl)s2)=NO1 58208504 DWBGZARVMKXCAL-VIFPVBQESA-N 297.767 2.267 30 40 CEEB C#CCNC(=O)N(C)Cc1ccc(SC)c(OC)c1 58208527 LWFIKPPTOFAUAZ-UHFFFAOYSA-N 278.377 2.192 30 40 CEEB C/[N+]([O-])=C\c1ccc(OCc2nnsc2Cl)cc1 29763696 OBYIWFCFQKYGNL-GIDUJCDVSA-N 283.740 2.330 30 40 CEEB Cn1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cn1 12972544 DYVGODOJYMKQQF-BQYQJAHWSA-N 295.342 2.443 30 40 CEEB CCOc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cn1 93244558 WUECYWJOKJXGGL-LBPRGKRZSA-N 267.288 2.365 30 40 CEEB C/C(=N\NC(=S)NC(C)C)c1ccc2c(c1)OCO2 5119995 ZEGPESINJGKEBS-OQLLNIDSSA-N 279.365 2.012 30 40 CEEB Cn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cn1 14176173 BEKDDKHOGOQOMW-DUXPYHPUSA-N 256.261 2.045 30 40 CEEB C[C@H](Cn1cccn1)OC(=O)c1sccc1C#N 83797623 JARIOWCDUHKXII-SECBINFHSA-N 261.306 2.062 30 40 CEEB Cc1ccccc1CNC(=O)[C@H](C#N)C(=O)c1cccnc1 195577098 JRXJLIPCHZRTPT-OAHLLOKOSA-N 293.326 2.029 30 40 CEEB C=C1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)OC)C1 199750931 GGCLQRQLUORGAH-ZIAGYGMSSA-N 289.331 2.421 30 40 CEEB CC[C@H](CC#N)OC(=O)c1ccc(NC(C)=O)cc1 195577104 YHBFRXRLQMCMMI-CYBMUJFWSA-N 260.293 2.494 30 40 CEEB C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccco1 253373802 KEGRWEUSUFAMFX-BPUTZDHNSA-N 277.364 2.462 30 40 CEEB CS(=O)(=O)[C@@H]1CCC[C@H](Nc2cccc(F)c2C#N)C1 77235853 QXRWMCMSTAFRIX-WDEREUQCSA-N 296.367 2.465 30 40 CEEB N#C[C@H](C=O)C(=O)Nc1ccc(Cl)c(Cl)c1 5568207 ITJIOFXIESFJDM-ZCFIWIBFSA-N 257.076 2.271 30 40 CEEB O=C1Nc2ccccc2/C1=N\N=C/c1ccccc1O 17124627 GGYABFWLZCMOFG-SXGWCWSVSA-N 265.272 2.168 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)c1ccccc1 6982656 CAHAIQWGBYRGEO-OAHLLOKOSA-N 259.353 2.177 30 40 CEEB C=CCN[C@H](CC(=O)Nc1cccc(Cl)c1C)C(=O)O 4192501 QNKRLFTYMZRJJC-GFCCVEGCSA-N 296.754 2.206 30 40 CEEB CCCCC[C@H]1C[C@H](C/C(C)=N/NC(N)=S)C(=O)O1 12419699 PRQLSEQBFCHARA-BVLLQVSASA-N 285.413 2.098 30 40 CEEB Cc1cccc(C)c1OCCn1nc(C)c(C)c(C#N)c1=O 12857322 DGJASSNLZSVNJG-UHFFFAOYSA-N 297.358 2.428 30 40 CEEB N#CCC[C@@H](C#N)Cn1cnc2sc3c(c2c1=O)CCC3 9254132 QPVMAKOQQHHPKM-JTQLQIEISA-N 298.371 2.390 30 40 CEEB N#CCN(CC#N)C(=O)COc1cc(Cl)cc(Cl)c1 72302831 QVLRMMODIGDGBC-UHFFFAOYSA-N 298.129 2.248 30 40 CEEB N#Cc1ccccc1CN(CCCO)CC(F)(F)F 69705922 ZEBMBYUSSMJKEA-UHFFFAOYSA-N 272.270 2.305 30 40 CEEB C(=N\N1CCN(c2ccccc2)CC1)\c1cccnc1 28350264 YMGRPPHSBCJMBT-JXAWBTAJSA-N 266.348 2.238 30 40 CEEB N#Cc1ccc(F)cc1CSCCN1CCOCC1 95977047 FZFHMFCWDPFETM-UHFFFAOYSA-N 280.368 2.263 30 40 CEEB N#C[C@@H](NC(=O)Cc1cccnc1)c1ccc(F)cc1F 75140720 RDFRWUGREOFALH-CQSZACIVSA-N 287.269 2.283 30 40 CEEB N#CCCCn1nnnc1CCCc1ccccc1 89830561 MWUJSJGFAIJKTI-UHFFFAOYSA-N 255.325 2.152 30 40 CEEB C/N=C1/S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1C 408929859 OZYROXBVEDITNE-KVAQXVMESA-N 277.305 2.127 30 40 CEEB N/C(=N/CC1(c2ccccc2Cl)CC1)N1CCOCC1 195547066 CKMYPKCQJYLXNI-UHFFFAOYSA-N 293.798 2.019 30 40 CEEB C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)C[C@@H]1c1ccccc1 36556718 QWNMDOMUHSIIFH-KMFMINBZSA-N 288.343 2.230 30 40 CEEB N#CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 5590563 NNFVRZYZFRDCSK-RQZCQDPDSA-N 297.274 2.338 30 40 CEEB C=CCCn1ccn(-c2ccccc2Cl)c(=O)c1=O 2086962023 USJRZSGZCNYGSR-UHFFFAOYSA-N 276.723 2.229 30 40 CEEB Cc1nc(C)c(C(=O)/C=C2\Nc3ccccc3NC2=O)o1 100147113 WGNRGJYRKNLYNZ-GHXNOFRVSA-N 283.287 2.422 30 40 CEEB CC(C)c1nc(N(C)CCO)c(C#N)c2c1CCCC2 20573187 SFWDSLCLGUAEAE-UHFFFAOYSA-N 273.380 2.384 30 40 CEEB C=CCNC(=O)[C@H]1CCCN1C(=O)Nc1ccc(C)cc1 4934537 UUZXEQQTMVQUEJ-CQSZACIVSA-N 287.363 2.294 30 40 CEEB CSC/C(O)=N/S(=O)(=O)c1cc(C)ccc1C 48471918 IJVPPGWOEIHIQO-UHFFFAOYSA-N 273.379 2.312 30 40 CEEB Cc1[nH]c(C(=O)O)c(C#N)c1C(=O)c1ccccc1 4013855 IZMYKFQNRIKVLG-UHFFFAOYSA-N 254.245 2.124 30 40 CEEB O=C1C=C(O)[C@@H](n2cncn2)[C@@H](c2ccc(F)cc2)C1 13598719 SUOIYWANZVJQEM-OCCSQVGLSA-N 273.267 2.157 30 40 CEEB CN(CC#N)C(=O)C(C)(C)Oc1ccc(Cl)cc1 72052366 UNGQPICRMVSMIP-UHFFFAOYSA-N 266.728 2.479 30 40 CEEB C=CCSc1ccccc1NC(=O)Cn1cnc(C#N)n1 14144062 NTOULVTXOSZMSO-UHFFFAOYSA-N 299.359 2.067 30 40 CEEB CC(=O)CSc1nc(O)c(C#N)c(-c2cccs2)n1 15989618 HDOKKTADSWPMGL-UHFFFAOYSA-N 291.357 2.463 30 40 CEEB CC[C@](C)(C#N)NC(=O)c1ccn(-c2ccccc2)n1 69394195 NSVDLXVPJVCZFQ-OAHLLOKOSA-N 268.320 2.294 30 40 CEEB C[C@H](NCCOc1ccccc1C#N)[C@H](C)n1cccn1 69972377 YYPARHJAXIBIEM-KBPBESRZSA-N 284.363 2.373 30 40 CEEB C=C[C@@H](C)NC(=O)N1CCN([C@H](C)c2ccccn2)CC1 95943329 YDSCVCZRIHNUGG-ZIAGYGMSSA-N 288.395 2.044 30 40 CEEB CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)s1 198085675 LVLQCSARRZYFBG-UHFFFAOYSA-N 269.175 2.231 30 40 CEEB CC(C)[C@H]1CN(C)CCN1C(=O)Nc1ccc(C#N)cc1 95399462 RIYGBBMZTHJZRU-OAHLLOKOSA-N 286.379 2.362 30 40 CEEB C[C@@H](c1ccccn1)N1CCN(c2ccc(C#N)nc2)CC1 97378313 KPEBDRFWMYDDPT-AWEZNQCLSA-N 293.374 2.231 30 40 CEEB N#CCN(CC#N)C(=O)COc1ccc(Cl)c(Cl)c1 60336172 ZXIIXAYGDMTGKT-UHFFFAOYSA-N 298.129 2.248 30 40 CEEB C[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccco1 14168765 XQCJYYLTJZMTAG-JTQLQIEISA-N 276.317 2.191 30 40 CEEB C#Cc1cccc(NC(=O)c2cccnc2N(C)C)c1 31717075 NRMFQBGVOXGQBI-UHFFFAOYSA-N 265.316 2.381 30 40 CEEB C[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@H]1N(C)C 108120416 REIIAJVNNCQOSF-RHSMWYFYSA-N 287.407 2.209 30 40 CEEB CN(/C=C/C(=O)C(F)(F)F)c1ccccc1C(=O)O 3223638 WHHSKVOIBFGDQH-VOTSOKGWSA-N 273.210 2.466 30 40 CEEB O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2[nH]1 6446935 QDBOEQMVANMZAY-UHFFFAOYSA-N 277.287 2.331 30 40 CEEB C=CCNC(=O)[C@H](C)N1CCCC[C@@H](SCC)C1 71899670 RIQBLBMEUQTHTB-QWHCGFSZSA-N 270.442 2.285 30 40 CEEB C=C(C)COCCNC(=O)N1CCSCC[C@H]1C 189589805 PPVYKHKZQLSCHY-GFCCVEGCSA-N 272.414 2.116 30 40 CEEB CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)CC#N 83264726 AFOBTHPZYTZXOH-JTQLQIEISA-N 252.314 2.259 30 40 CEEB COc1cc(O[C@H]2CCCN(C(C)C)C2=O)ccc1C#N 194496249 MHEYLYKSWSQTMT-AWEZNQCLSA-N 288.347 2.345 30 40 CEEB CC/C=C(C)\C(O)=N\S(=O)(=O)c1c(C)noc1C 96404475 WVLPCJMIJSEXHD-SREVYHEPSA-N 272.326 2.293 30 40 CEEB C=C(C)CCOC(=O)C1CCN(c2ncccn2)CC1 96442850 LVCFOESFESKZCM-UHFFFAOYSA-N 275.352 2.202 30 40 CEEB O=C1/C(=N\O)C[C@@H](c2ccccc2)N1Br 17285409 XHKSTWDSUNMWKM-RILYUOAZSA-N 269.098 2.100 30 40 CEEB CCc1nnc(S)n1/N=C/c1cc(OC)ccc1OC 5410316 ILIRQZOZBAQJNZ-RIYZIHGNSA-N 292.364 2.029 30 40 CEEB CCCCCCCC(=O)NN1C(=O)CSC1=S 3135998 IBBGRFXPNAHZRI-UHFFFAOYSA-N 274.411 2.238 30 40 CEEB COCCNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N 2376516 HRKVRUZGDBJYJA-UHFFFAOYSA-N 288.263 2.180 30 40 CEEB CCCCC[C@H]1C[C@@H](CC/C(C)=N\NC(N)=S)C(=O)O1 13739498 SSXGUTVJNGFHEM-IPYCGELISA-N 299.440 2.488 30 40 CEEB CC(=O)N1C[C@@]23O[C@@H](C[C@H]2CC12CCCCCC2)[C@@H]1O[C@H]13 100745652 HBSVSXMSHFCYOY-NBFUAULTSA-N 291.391 2.257 30 40 CEEB biogenic N#Cc1ccc(-c2ccccc2)nc1SCC(N)=O 50533 XAPIPCPVAHTLQB-UHFFFAOYSA-N 269.329 2.198 30 40 CEEB CC1CCC(=NNS(=O)(=O)c2ccc(N)cc2)CC1 4367050 VFVBWOASORDSSF-UHFFFAOYSA-N 281.381 2.113 30 40 CEEB O=C1CSC(=S)N1/N=C/[C@H]1C[C@@H]2C=C[C@@H]1C2 104871083 DMRGQKLCYLPNCV-HFWBPQTLSA-N 252.364 2.045 30 40 CEEB COc1cccc(/N=C\c2ccc(OCC(N)=O)cc2)c1 103724297 AEYWOJZSJUPNEU-ZDLGFXPLSA-N 284.315 2.310 30 40 CEEB N#C[C@@H](c1cc(Br)ccc1F)N1CCOCC1 37357257 BKMALISDELYFPD-LBPRGKRZSA-N 299.143 2.485 30 40 CEEB Cc1ccc2nc(COc3ccccc3C#N)cc(=O)n2c1 5216054 BECWGDWNQGMCMZ-UHFFFAOYSA-N 291.310 2.454 30 40 CEEB S=C(NCc1ccccc1)N/N=C/c1ccccn1 6574868 QQVHGUFLVAECFU-GZTJUZNOSA-N 270.361 2.080 30 40 CEEB Cc1ccn(CCCOc2cccc(C#N)c2)c(=O)c1C#N 97114965 KGEHBYBBOJAXDR-UHFFFAOYSA-N 293.326 2.369 30 40 CEEB Cc1ccc(Cn2c(C#N)cc(N)c2N2CCOCC2)cc1 225868715 OKRDXAUHAUCSBO-UHFFFAOYSA-N 296.374 2.135 30 40 CEEB CC1(C)O[C@H]2CC=C(B3OC(C)(C)C(C)(C)O3)[C@H]2O1 616569267 PHJRIWACSOGBJR-WDEREUQCSA-N 266.146 2.468 30 40 CEEB CSC(=NC#N)SCn1c(=O)oc2ccccc21 255982098 JWFIPACGNKCQSU-UHFFFAOYSA-N 279.346 2.485 30 40 CEEB c1csc(C/N=C(/NCC2CC2)NC[C@H]2CCCO2)c1 78808764 QGPZXCGKTRPWOU-CYBMUJFWSA-N 293.436 2.372 30 40 CEEB Cc1cc(C)n(C[C@@H](C)Nc2ncccc2C#N)n1 58201324 PUIDHJGCPUGSNA-LLVKDONJSA-N 255.325 2.267 30 40 CEEB C=C(Br)CSc1nc(N)c(C#N)cc1C#N 60427311 LDTZEASNPSCMET-UHFFFAOYSA-N 295.165 2.408 30 40 CEEB N#Cc1c(COC(=O)C2(O)CCCC2)cn2ccccc12 61248758 NUIIYVDMFQQDGT-UHFFFAOYSA-N 284.315 2.159 30 40 CEEB O=c1ccnc(N/N=C/c2ccccc2C(F)(F)F)[nH]1 4160161 PCPGZZGZFGJQRZ-REZTVBANSA-N 282.225 2.235 30 40 CEEB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1 7377685 PGPAFVUEQHXFEA-NSHDSACASA-N 264.350 2.121 30 40 CEEB C#CCNC(=O)c1ccccc1C(=O)c1ccccc1 16062100 BMWBCDFTTHUYPD-UHFFFAOYSA-N 263.296 2.281 30 40 CEEB Cn1cccc1C(=O)N[C@H](C#N)c1ccc(F)cc1F 68419283 KZIWAVDSVLIERP-GFCCVEGCSA-N 275.258 2.298 30 40 CEEB CC[C@H](C)N(C)CCNC(=O)Nc1cccc(C#N)c1 69394523 MKOUCIYADNFYNE-LBPRGKRZSA-N 274.368 2.410 30 40 CEEB N#Cc1ncn(Cc2csc(Br)c2)c1C#N 97050313 LDFSBDZWWOEHIP-UHFFFAOYSA-N 293.149 2.499 30 40 CEEB CC(=O)N1CCC(=NOC(=O)c2ccc(Cl)cc2)CC1 408612278 VCUJNHGDHLYDDQ-UHFFFAOYSA-N 294.738 2.495 30 40 CEEB C=CCNC(=O)C(C)(C)Oc1ccn(-c2ccccc2)n1 227159072 SSSFXBVLARYAPW-UHFFFAOYSA-N 285.347 2.332 30 40 CEEB COc1c(Br)cc(C#N)cc1CN(C)C 225723006 RXYRNVKIQOUBDE-UHFFFAOYSA-N 269.142 2.391 30 40 CEEB N#CC1(C(=O)NC[C@H]2COC3(CCCCC3)O2)CCCC1 96493016 KRKKIDDTHKKKHT-ZDUSSCGKSA-N 292.379 2.262 30 40 CEEB C[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)CCCC#N 245339044 QEGIZYAWHFVSBK-JHJVBQTASA-N 270.398 2.273 30 40 CEEB CCC(=O)N/C(=N/C(=O)c1ccccc1)SC 255189054 NKKGBMYBNAJAQU-UHFFFAOYSA-N 250.323 2.072 30 40 CEEB N#CCC1(NC(=O)OCc2ccccc2)CCC(N)CC1 575441553 URBDDFWRFPPDQQ-UHFFFAOYSA-N 287.363 2.467 30 40 CEEB Nc1nc2ccccc2n1/N=C\c1ccccc1[N+](=O)[O-] 17105635 OSPXUDMWPFECBL-SXGWCWSVSA-N 281.275 2.409 30 40 CEEB N#Cc1cccc(C(=O)Nc2nc3c(s2)COCC3)c1 75443329 RTUGDAZHNSANIO-UHFFFAOYSA-N 285.328 2.340 30 40 CEEB CCO[C@H]1C[C@@H](Nc2nccnc2C#N)C12CCCC2 78584636 KUWFRPGZXKCJRY-OLZOCXBDSA-N 272.352 2.498 30 40 CEEB C=CCOc1ccc(C(=S)N2CCOCC2)cc1OC 6170140 ADOVVCQTNYUHHD-UHFFFAOYSA-N 293.388 2.268 30 40 CEEB O=C(ON=C1CCCC1)[C@H]1CCCC[C@H]1C(=O)O 6317381 COAKNKHPYAKCRX-MNOVXSKESA-N 253.298 2.351 30 40 CEEB COc1ccc(N(C)C(=O)COc2ccc(C#N)cc2)cn1 58271291 FJPGAPIXEFVJLJ-UHFFFAOYSA-N 297.314 2.004 30 40 CEEB C=CC[C@@](O)(CCN1CCOCC1)c1ccc(F)cc1 27346126 ZLVUTTHRIHECER-MRXNPFEDSA-N 279.355 2.312 30 40 CEEB N#Cc1ccnc(Br)c1Br 96134683 BABAKAQVNYTMFS-UHFFFAOYSA-N 261.904 2.478 30 40 CEEB N#Cc1ccc(N2CCN(Cc3ccccc3)CC2)nc1 14244994 AHWWNUUQRSZGLC-UHFFFAOYSA-N 278.359 2.275 30 40 CEEB O=C(C[n+]1ccncc1)c1ccc2c(c1)CCCC2 4783063 RZSRHOHOHFHSGR-UHFFFAOYSA-N 253.325 2.131 30 40 CEEB CCCC(=O)Nc1ccc(OC[C@@H]2CO2)c(C(C)=O)c1 5819604 MFGKLROXINRXIU-LBPRGKRZSA-N 277.320 2.405 30 40 CEEB in-vitro N#Cc1cnc(SCc2nc3ccccc3o2)nc1N 7047130 PRPNRXFNPKWTQH-UHFFFAOYSA-N 283.316 2.364 30 40 CEEB COc1ccccc1CN/N=C/c1ccc([N+](=O)[O-])o1 20761696 UNHNYGPJJASUIF-OQLLNIDSSA-N 275.264 2.320 30 40 CEEB N#CCn1cc(/C=C2/SC(=O)NC2=O)c2ccccc21 409369722 FHFLVGCPYNDUBN-KPKJPENVSA-N 283.312 2.489 30 40 CEEB C=CCNC(=O)CSCc1ccn(-c2ccccc2)n1 89893985 WTCQWWHNFRFOST-UHFFFAOYSA-N 287.388 2.408 30 40 CEEB O=C(O)c1ccn(CC(F)(F)C(F)(F)C(F)(F)F)n1 95094018 ZEYCHWYZKFKHFJ-UHFFFAOYSA-N 294.126 2.414 30 40 CEEB N#Cc1ccc(NC[C@H](CO)Cc2ccccn2)c(F)c1 96455814 GZCLRIWTBVUGML-CYBMUJFWSA-N 285.322 2.355 30 40 CEEB CC(C)CNC(=O)CNc1cc(Cl)ccc1C#N 71914507 OQFZWAUJQPEYIE-UHFFFAOYSA-N 265.744 2.396 30 40 CEEB CN(CC#N)CCOc1ccc(Br)cc1 44292591 BMSUBCKVWXHUHI-UHFFFAOYSA-N 269.142 2.283 30 40 CEEB Cc1ccc(C)c(S(=O)(=O)N/N=C/c2cccnc2)c1 3392719 ZHVAZJLASYSVEM-MHWRWJLKSA-N 289.360 2.011 30 40 CEEB C=CCOC[C@H]1C[C@H]2[C@@H](C1)OCCN2C(=O)C1(F)CCC1 1565555001 NIYPWBBPCACUQN-MELADBBJSA-N 297.370 2.087 30 40 CEEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccccn1 100626969 RWNVVRJPHLDQFC-LUAWRHEFSA-N 266.256 2.179 30 40 CEEB biogenic NC1=Nc2nc3ccccc3n2[C@@H](C#Cc2ccccc2)N1 1408241 CIGLKYVALNZUBF-HNNXBMFYSA-N 287.326 2.136 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[n+]1ccccc1 4902513 WEHKSNKZHKAZLR-GFCCVEGCSA-O 286.311 2.390 30 40 CEEB CC/N=C1\NN=C(c2cccc([N+](=O)[O-])c2)CS1 10022969 GBGLYNOWSMFJPA-UHFFFAOYSA-N 264.310 2.011 30 40 CEEB COC[C@@H](C)N(C)Cc1cn2ccccc2c1C#N 71810984 PHHWBOBNAJTBSD-GFCCVEGCSA-N 257.337 2.278 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)COc1ccc(F)cc1 58170889 NIMOBUTXHJXGJZ-NSHDSACASA-N 264.300 2.213 30 40 CEEB CCOC(=O)/C(=N\C)C1=NC(C)(C)Cc2ccccc21 100206154 DSUAIOHVTDPNHK-VKAVYKQESA-N 272.348 2.444 30 40 CEEB Cc1nn(C)cc1C(=O)/C=C/c1cccc(C#N)c1 44972483 YWWRIISROHOKOK-VOTSOKGWSA-N 251.289 2.496 30 40 CEEB C=CCNC(=O)NCC(=O)c1cc(C)n(C2CC2)c1C 48333910 KIGAELCPHOGPFQ-UHFFFAOYSA-N 275.352 2.108 30 40 CEEB C=CCSC1=Nc2ccccc2C2=NC(=O)CN12 4092230 MMBJHQRCXOOGJZ-UHFFFAOYSA-N 257.318 2.196 30 40 CEEB CN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccco1 4785731 NMJLIPMUZUFODH-XSHGTHSTSA-N 270.379 2.277 30 40 CEEB CCOC(=O)c1ccccc1/C=N/n1c(C)n[nH]c1=S 5686451 IMIJIIBWWKPIQI-RIYZIHGNSA-N 290.348 2.308 30 40 CEEB CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1c1ccc(C#N)cn1 69668442 CDMGNDTWMQKERM-LSDHHAIUSA-N 298.390 2.323 30 40 CEEB N#Cc1ccccc1CN1CCC[C@@H](C(=O)NCC2CC2)C1 95949475 QMKCQVUAQYFHEG-QGZVFWFLSA-N 297.402 2.296 30 40 CEEB CSc1ccc(O[C@H](C)C(=O)NC[C@@H](C)C#N)cc1 76998128 UGFZPLNSKACWPL-WDEREUQCSA-N 278.377 2.452 30 40 CEEB CCOC(=O)c1ccc(-c2nccnc2C#N)cc1 71873587 XEDANQGNLQYYMM-UHFFFAOYSA-N 253.261 2.192 30 40 CEEB C=CC[C@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F 43464618 BPXIPZOEAXQHNJ-JTQLQIEISA-N 283.246 2.473 30 40 CEEB C[C@@H]1CCC[C@H](NCCC(=O)N(C)CCC#N)[C@@H]1C 97099551 HHVYUKXFFUNCPS-MCIONIFRSA-N 265.401 2.163 30 40 CEEB Cc1c(-c2ccccc2)ccnc1/C=N/NC(N)=S 17061331 IEKSJVWXIWDZPY-RQZCQDPDSA-N 270.361 2.224 30 40 CEEB C=CC1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC 19594028 BZWJLNIJWGBMNZ-UHFFFAOYSA-N 279.336 2.066 30 40 CEEB C#CCNC(=O)CN(Cc1ccc([C@H]2C[C@@H]2C)o1)C1CC1 30152390 XGMAUCJLKBVTPU-WFASDCNBSA-N 286.375 2.117 30 40 CEEB CCOC(=O)c1oc2c(c1C)/C(=N\OC(C)=O)CCC2 33294459 CTWWCHTXHBCSHD-GDNBJRDFSA-N 279.292 2.368 30 40 CEEB Cc1ccc(CNC2=CC(=O)c3ccccc3C2=O)nc1 4235794 YVNODCUWUWLKCQ-UHFFFAOYSA-N 278.311 2.443 30 40 CEEB C=CCNC(=O)CCc1nc(-c2ccc(F)cc2)no1 8074922 ABLZERWPKMRRGS-UHFFFAOYSA-N 275.283 2.111 30 40 CEEB N#Cc1ccc(N2CCO[C@@H](c3cccc(O)c3)C2)cn1 89601684 GLHMFYUFJUPSHT-MRXNPFEDSA-N 281.315 2.237 30 40 CEEB N#Cc1ccc(OCCOc2nnc3ccccn23)cc1 12933957 ZADLOQNMWNBUID-UHFFFAOYSA-N 280.287 2.059 30 40 CEEB N#CCN[C@H](C(=O)Nc1ccccc1)c1ccccc1 49067917 HQNGPJLFAHIZCZ-HNNXBMFYSA-N 265.316 2.480 30 40 CEEB C=C(C)Cn1cnc2sc(C(=O)O)c(C)c2c1=O 19620895 RMSCZRFAPXVYAY-UHFFFAOYSA-N 264.306 2.041 30 40 CEEB N#Cc1cccnc1NC[C@@H](O)c1ccc(F)c(F)c1 65498327 BXSRNDBQAHKFQR-CYBMUJFWSA-N 275.258 2.377 30 40 CEEB C[C@@H]1CCCCN1C(=O)CSc1ncccc1C#N 7051875 HVUJQUMNQYVLPK-LLVKDONJSA-N 275.377 2.446 30 40 CEEB CN(C)[C@@H](CNc1ncccc1C#N)c1ccco1 67949220 YXIQGUJZIZHMBB-LBPRGKRZSA-N 256.309 2.261 30 40 CEEB COC[C@](C)(C#N)NC(=O)c1ccc(F)c(Cl)c1F 97137675 IXIUJGCYSUKSLU-LBPRGKRZSA-N 288.681 2.277 30 40 CEEB Cc1cc(C)nc(N/N=C\c2cc(C)n(C)c2C)n1 408783575 MZPBXMBIDNRSAV-NVNXTCNLSA-N 257.341 2.495 30 40 CEEB CC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N 3846706 WUTYHTAHLPCSRI-IMJJTQAJSA-N 270.332 2.120 30 40 CEEB biogenic Cc1c([C@@H]2N=C(O)[C@H]3CCCCN23)cc(C#N)n1C 71967867 USVLQIYTYAZUFO-CHWSQXEVSA-N 258.325 2.028 30 40 CEEB C[C@@H](O)[C@H]1CCCN(Cc2cc(F)ccc2C#N)C1 89931612 DXHGWYOFSJVRIC-YPMHNXCESA-N 262.328 2.290 30 40 CEEB C=CCN1CCN(C(=O)CCC)Cc2cccnc21 96198897 DQHZMQWHJCPYMH-UHFFFAOYSA-N 259.353 2.216 30 40 CEEB C[C@H](C#N)CNC(=O)C(O)(c1ccccc1)c1ccccc1 96449911 YOURWZUIHVODSI-CQSZACIVSA-N 294.354 2.198 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1cncc(C)c1)C2 247952296 YOQCBPQHEQVAQB-CFVMTHIKSA-N 272.348 2.196 30 40 CEEB C#Cc1cccc(NC(=O)NCCCn2cccn2)c1 43983944 ZCCXVPWVDRLPMN-UHFFFAOYSA-N 268.320 2.076 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)c1[nH]c2c(c1C)C(=O)CCC2 56410175 ASNRWQWNHDNRQB-SNVBAGLBSA-N 287.363 2.464 30 40 CEEB CNC(=S)N/N=C(C)/C=N/Nc1cccc(Cl)c1 18010753 RLEKRCVUQIDIIF-IROCBMIISA-N 283.788 2.208 30 40 CEEB N#Cc1cccc(S(=O)(=O)NC(C2CC2)C2CC2)c1 24475075 DQQZKTAXWDTLJN-UHFFFAOYSA-N 276.361 2.025 30 40 CEEB C[C@@H](NC(=O)CSCC#N)c1cc(F)ccc1F 40090285 NQFMDHVBIIUCHQ-MRVPVSSYSA-N 270.304 2.399 30 40 CEEB Cc1sc2nc(SCC#N)n(C)c(=O)c2c1C 21466672 VIRATGBRCSJZBT-UHFFFAOYSA-N 265.363 2.228 30 40 CEEB Cc1ccc2[nH]c3c(=O)n(CCC#N)ncc3c2c1 57531727 SKSYRVGABHYALS-UHFFFAOYSA-N 252.277 2.100 30 40 CEEB C=CCNC(=O)c1cc(Cl)c2c(c1)OCCCO2 27636464 KHPNSRZQUHRIOV-UHFFFAOYSA-N 267.712 2.417 30 40 CEEB C[C@H]1/C(=N/O)C[C@H]2[C@@]3(C)CC[C@@]2([C@@H](C)C(=O)O)C(=O)[C@@H]13 103922953 BJIIFJBQXSBHIQ-CASGOBNZSA-N 279.336 2.179 30 40 CEEB C[S@@](=O)c1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1 48540382 NJWNUBGJIIXIBA-RBZFPXEDSA-N 284.340 2.309 30 40 CEEB Cn1c(SCCCC#N)nnc1-c1ccncc1 6138337 UTRJLPVQDLHAAY-UHFFFAOYSA-N 259.338 2.273 30 40 CEEB N#Cc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 6375155 PGPPCYDEKMUWJD-HNNXBMFYSA-N 280.283 2.337 30 40 CEEB C=CCNC(=S)N/N=C(\C)c1cc(C)oc1C 7010977 KFYUNKOYOKJOPM-NTEUORMPSA-N 251.355 2.271 30 40 CEEB CCOC(=O)/C(Cl)=N\Nc1ccc(OC)cc1 97947787 ATNPZEGMKLGIFA-GXDHUFHOSA-N 256.689 2.223 30 40 CEEB C#Cc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1 83812763 YMLJVQCRMQPQNZ-UHFFFAOYSA-N 297.339 2.345 30 40 CEEB N#Cc1ccc(NC[C@H](O)c2ccccn2)c([N+](=O)[O-])c1 95941753 NKMCHRSHIGMFIH-AWEZNQCLSA-N 284.275 2.007 30 40 CEEB Cc1nnc([C@H](C)OC(=O)C2(C#N)CCCCC2)o1 72280875 PDQTZHFJJSMMIT-VIFPVBQESA-N 263.297 2.456 30 40 CEEB Cc1ccc(OCc2cccc(C(=O)NCC#N)c2)cn1 72572255 OEEDQBAUUOTTJW-UHFFFAOYSA-N 281.315 2.222 30 40 CEEB CCCS(=O)(=O)/N=C(\O)Cc1ccccc1F 96416192 CLIMMMYTOMKOHU-UHFFFAOYSA-N 259.302 2.065 30 40 CEEB C=C(Br)CN1CC[C@H](Cc2cnn(C)c2)C1 96447068 PQXXJSPOBLFAMZ-LLVKDONJSA-N 284.201 2.193 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H]1C#N 242547615 KNFSLFQFLQEERB-QJPTWQEYSA-N 269.753 2.380 30 40 CEEB C=CCCC(=O)NCC1(N2CCSCC2)CCCC1 60364999 OWRWRCMHBNNQHI-UHFFFAOYSA-N 282.453 2.430 30 40 CEEB C=C(C)CNC(=O)Nc1cccc(S(=O)(=O)CC)c1 157445761 YDTGCPCKWVKCJA-UHFFFAOYSA-N 282.365 2.178 30 40 CEEB COC(=O)C(=O)[C@@H](C#N)c1c(Cl)cccc1Cl 6379117 QEMMPKFGNJOGLX-LURJTMIESA-N 272.087 2.343 30 40 CEEB O=C1c2ccccc2/C(=N\O)c2c1nnn2-c1ccccc1 78549979 YLJKRMJDWQKTSC-QGOAFFKASA-N 290.282 2.038 30 40 CEEB C=CCNC(=O)c1cc(C2CC2)nc2onc(C)c12 22002027 UFRSOGPBSJAVMH-UHFFFAOYSA-N 257.293 2.324 30 40 CEEB N#Cc1ccc(-c2cccs2)nc1SCC(N)=O 547792 GHFHTQWGGUIWMI-UHFFFAOYSA-N 275.358 2.259 30 40 CEEB Cc1cc(O)c(C(=O)/C=C\c2cccnc2)c(O)n1 8627744 DHYDHMAAJWBVLH-PLNGDYQASA-N 256.261 2.092 30 40 CEEB Cc1cc(C#N)ccc1OCC(=O)NC1CCCC1 58343590 IAALWXHMGJKBPN-UHFFFAOYSA-N 258.321 2.304 30 40 CEEB Cc1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1 3452327 XMZZBOMJARHGBJ-UHFFFAOYSA-N 286.356 2.345 30 40 CEEB N#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1 71876173 QMCMHJJIPKNARW-MRXNPFEDSA-N 281.363 2.204 30 40 CEEB C[C@H](Cn1cccn1)NCc1cn2ccccc2c1C#N 69413727 VDDLCLGEOVLYNP-CYBMUJFWSA-N 279.347 2.186 30 40 CEEB N#Cc1ccccc1OCc1ccc(C(N)=O)cc1 9054400 OXWYFOOWVNUFSU-UHFFFAOYSA-N 252.273 2.236 30 40 CEEB CC(C)(C#N)C(=O)Nc1ccc2oc(=O)ccc2c1 96999087 NSRTYPHTICAOBG-UHFFFAOYSA-N 256.261 2.281 30 40 CEEB CCOC(=O)c1sc2nc(N)c(C#N)c(CC)c2c1N 20462786 HWZKHKAPSCGDIF-UHFFFAOYSA-N 290.348 2.071 30 40 CEEB COc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)n1 307206059 KHENXTHULGAIFH-UHFFFAOYSA-N 269.537 2.043 30 40 CEEB C=CCNC(=O)[C@H](C)Nc1cnn(-c2ccccc2)c1C 126475067 ZYQIZGCURWOUPY-LBPRGKRZSA-N 284.363 2.283 30 40 CEEB C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)C(C)C 222756220 BZSTXWZJYQVNCS-CQSZACIVSA-N 288.391 2.362 30 40 CEEB C=CCN1CC[C@H]2[C@@H]1CCN2Cc1csc(C)n1 96038555 UXQHISHGUXQOLY-KBPBESRZSA-N 263.410 2.286 30 40 CEEB N#Cc1c(CCCN[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)n[nH]c1N 245237758 VBOBWYUYVAYYCU-QCPCCJPKSA-N 299.422 2.210 30 40 CEEB C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccccn1 253374073 LBPRTRBULJQNKG-UAGQMJEPSA-N 288.391 2.264 30 40 CEEB C=CCN(Cc1cccc(F)c1)[C@]1(C)CCS(=O)(=O)C1 575420707 JICARQSQZZHXEC-OAHLLOKOSA-N 297.395 2.391 30 40 CEEB N#Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 9256530 IAODJWYLWVBSCD-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1 3071435 ONKDTTLIURIIHI-UHFFFAOYSA-N 258.302 2.359 30 40 CEEB Cc1c(Cl)ccc([N+](=O)[O-])c1[C@@H](C#N)C(=O)N(C)C 480270 NWYNKVUBDBCNSW-MRVPVSSYSA-N 281.699 2.252 30 40 CEEB C#CCN/C(=N/O)c1ncc(C(F)(F)F)cc1Cl 3116742 OKIXUFKOROLZAY-UHFFFAOYSA-N 277.633 2.112 30 40 CEEB N#Cc1cccc(CN2CCN(Cc3ccco3)CC2)c1 23467104 AJEDIVNBKWQEDL-UHFFFAOYSA-N 281.359 2.469 30 40 CEEB Cc1ccc(C)n1-c1c(C(=O)N(C)C[C@@H](C)C#N)cnn1C 58343858 NEAWKXDUPWMIQG-NSHDSACASA-N 299.378 2.059 30 40 CEEB CCCSC1=C(C(=O)OCC)C(C)(C)[C@@H](C#N)C(=O)N1 102413803 OZLIVPIPCFTKPQ-VIFPVBQESA-N 296.392 2.200 30 40 CEEB CC(C)OC(=O)CS[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 100965162 NFMSERTWXYGWPK-IJIVOCFDSA-N 257.355 2.300 30 40 CEEB CCC[C@](C)(C#N)NC(=O)c1cccc(-n2cccn2)n1 96009667 SLIGVSIMZXNKHM-OAHLLOKOSA-N 283.335 2.079 30 40 CEEB CN1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1 13119730 PFSHGYYOLVTIGM-VRNBXGKJSA-N 291.354 2.458 30 40 CEEB C=C(C)CN1CCCN(Cc2noc(C3CC3)n2)CC1 75605666 ZFMNTZXQFHTTHV-UHFFFAOYSA-N 276.384 2.031 30 40 CEEB O=c1c2ccccc2nc(O)n1N=Cc1cccc(F)c1 409364527 YJFGPORGVKYMDM-UHFFFAOYSA-N 283.262 2.123 30 40 CEEB C=CCNC(=O)c1cnc(Cc2ccccc2)nc1C 225792593 JXEAESWGEAZJHC-UHFFFAOYSA-N 267.332 2.292 30 40 CEEB C=CCO[C@@H]1CO[C@@]2(CCCN(Cc3ccncc3)C2)C1 96048223 MKNNWZQGPBVIOZ-IRXDYDNUSA-N 288.391 2.408 30 40 CEEB CS(=O)(=O)c1ccccc1SCCCC#N 76017119 UFETVGGFRCMIRW-UHFFFAOYSA-N 255.364 2.486 30 40 CEEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(N)=S 13810054 WCHVINGIPHHTNU-CHHVJCJISA-N 293.783 2.001 30 40 CEEB Cc1cc(NC(=O)c2ccccc2F)n(CCC#N)n1 54537850 VQHXESMCYCXWIS-UHFFFAOYSA-N 272.283 2.497 30 40 CEEB C[C@H]1CCCCN1C[C@@H](O)COc1ccc(C#N)cc1 105875301 NOPBLNOQYPRZFG-DZGCQCFKSA-N 274.364 2.172 30 40 CEEB CC1=C[C@H]2[C@@H]1[C@@H]1C=C(C)[C@@H]2C(C#N)(C#N)C1(C#N)C#N 104284188 KMBOUEDZEUJQHZ-FQUUOJAGSA-N 260.300 2.452 30 40 CEEB C[C@@H]1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(O)=C21 5751812 OSJKAGRXDVEZQO-ZETCQYMHSA-N 276.288 2.096 30 40 CEEB C/C(=N/N1CCOCC1)c1nc2ccccc2s1 95947258 ROJPSYJSOLVRBK-GDNBJRDFSA-N 261.350 2.353 30 40 CEEB C#CCN(CCS(=O)(=O)CC)[C@@H]1CCc2ccccc21 75141015 OHWFPSSNLCORSE-MRXNPFEDSA-N 291.416 2.044 30 40 CEEB C[C@H]1CN(c2ccc(Nc3nccnc3C#N)cc2)CCO1 76689011 PRFPDBNIDWPNEI-LBPRGKRZSA-N 295.346 2.317 30 40 CEEB C#CCNC(=O)N1CCS[C@H](c2ccccc2)C1 95398413 ZKXYVGQOHMTMKG-ZDUSSCGKSA-N 260.362 2.119 30 40 CEEB CC1=C(O)C(=O)[C@]23CC(=O)CC[C@@H]2C=C[C@H](C)[C@@H]3C1=O 252582017 YOVHKZIRPWDPLZ-JLEQDEMVSA-N 274.316 2.148 30 40 CEEB biogenic,in-vitro CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1F 208358973 AWEKXWDPLJUNMT-UHFFFAOYSA-N 281.136 2.307 30 40 CEEB C#CCNC(=O)NCC(C)(C)N[C@@H](C)c1ccccc1 69520770 VOJTZTZMJVANAF-ZDUSSCGKSA-N 273.380 2.048 30 40 CEEB C=CCCC(=O)N1CCC[C@@H](N(C)c2ncc(C)cn2)C1 1889110016 YFSMNDMYANQLEC-CQSZACIVSA-N 288.395 2.178 30 40 CEEB C[C@H]1CCc2c(sc(NC(=O)c3nc[nH]n3)c2C#N)C1 4838507 GSBPFFXMFIZUNB-ZETCQYMHSA-N 287.348 2.115 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCCCn1ccnc1 5265778 QMSZIXUUIPYHJV-UHFFFAOYSA-N 271.280 2.165 30 40 CEEB Cc1ccc(C(=O)NC2CCN(CCC#N)CC2)s1 51099103 CGLPDIGJTSQUTK-UHFFFAOYSA-N 277.393 2.164 30 40 CEEB CCN/C(S)=N\N=C\c1ccc(Br)o1 6843276 MTXPNVWWHFPNSO-VZUCSPMQSA-N 276.159 2.271 30 40 CEEB CN(CC(=O)NCCC#N)Cc1ccc2ccccc2c1 48263376 VEOKXENOLJGPRW-UHFFFAOYSA-N 281.359 2.301 30 40 CEEB Cc1cc(C)c(OCC#CCN2CCOCC2)c(C)c1 58158985 FPKLDYCVPIWDJD-UHFFFAOYSA-N 273.376 2.326 30 40 CEEB CCc1n([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)c(C)c(C)[n+]1[O-] 100932665 URKFSNFQOIDBTB-DQGUNNOXSA-N 263.341 2.102 30 40 CEEB CC#CCC(CC#CC)c1nc2ccccc2c(=O)n1N 4114506 LPDYVYOZCKDLCT-UHFFFAOYSA-N 279.343 2.021 30 40 CEEB C[C@@]12OCC(C#N)(C#N)[C@@](C#N)(C(=N)O1)[C@H]2c1ccccc1 4481094 BAXNSEMIVSSOBB-JGGQBBKZSA-N 292.298 2.068 30 40 CEEB C[C@@H](CC#N)NCc1ccnc(N2CCCCC2)c1 65541643 KABMVYISKGRUQH-ZDUSSCGKSA-N 258.369 2.464 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)Cc1ccccc1F 7017602 FIXHIGLHEUYNLD-INIZCTEOSA-N 291.370 2.312 30 40 CEEB N#CC1(NC(=O)CSCC(=O)c2ccccc2)CCC1 69515248 XSOLUHNBJKVUPG-UHFFFAOYSA-N 288.372 2.165 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccco1 20638098 VPNQOUWNXGHDQQ-TVQRCGJNSA-N 278.271 2.311 30 40 CEEB C=CCOc1ccc(C(=O)N2CC[C@H]3CN(C)C[C@H]32)cc1 646921036 YYDXSFCVYHHRSE-GOEBONIOSA-N 286.375 2.028 30 40 CEEB C[C@H]1CCCC[C@@H]1OCCn1cnc(C#N)c1C#N 125951499 BPNWLVYLNOTHJT-FZMZJTMJSA-N 258.325 2.222 30 40 CEEB COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1ccccc1 225877328 DUZXSMJAUIEMNB-LBPRGKRZSA-N 285.347 2.404 30 40 CEEB CC(C)(C)Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225875376 OZNDPLNPQBPUQE-NSHDSACASA-N 263.341 2.298 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)[C@H]1CC=CCC1 96042046 PDWOACKNBKARDQ-YHUYYLMFSA-N 291.391 2.304 30 40 CEEB CC(C)(CC(=O)O)CC(=O)Nc1ccc(C#N)cc1 151600 MEHNCXQORAJOFR-UHFFFAOYSA-N 260.293 2.388 30 40 CEEB CC(C)(O)CCC1=C(O)C(=O)c2ccccc2C1=O 4879364 OVRABUAZHGSQBY-UHFFFAOYSA-N 260.289 2.429 30 40 CEEB O=[N+]([O-])c1ccccc1C#CC#CCN1CCCCC1 20494574 SHXNBBJYHPLSJM-UHFFFAOYSA-N 268.316 2.436 30 40 CEEB N#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3C=C[C@H]21 480945 MRKQQVZWVDKYMR-KGLIPLIRSA-N 272.267 2.015 30 40 CEEB N#Cc1ccc(COC(=O)c2ccc(C(N)=O)cc2)c(F)c1 11505889 QHBBCBYWDQTMHR-UHFFFAOYSA-N 298.273 2.153 30 40 CEEB CC(C)OC(=O)c1cccc(/N=C2\SCC(=O)N2C)c1 4699713 KMEKPPWURJOVQZ-PFONDFGASA-N 292.360 2.445 30 40 CEEB C[C@@](CO)(NC(=O)c1ccc(C#N)cn1)C1CCCCC1 97141327 WQNBPDIBYZVSLY-INIZCTEOSA-N 287.363 2.014 30 40 CEEB N#Cc1ccc(COC(=O)c2c[nH]c(=O)c(Cl)c2)cc1 89787922 OTDHHNNTEASFHS-UHFFFAOYSA-N 288.690 2.257 30 40 CEEB CN(C)N/C(=C\C(=O)C(F)(F)F)c1cccs1 408957577 VCPHLLNJQQJGMN-SREVYHEPSA-N 264.272 2.287 30 40 CEEB N#CCOc1ccc(I)cc1 36803893 UKQKVMAJULRRMZ-UHFFFAOYSA-N 259.046 2.194 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C\c2cccnc2)c([N+](=O)[O-])c1 31647961 VPLLHFPNAOBFOL-ZSOIEALJSA-N 287.235 2.344 30 40 CEEB N#C/C(=N\Nc1nc(C(F)(F)F)n[nH]1)c1ccccc1 94993238 QDOARLXNLYOJJE-CAOOACKPSA-N 280.213 2.163 30 40 CEEB C#C[C@H](NC(=O)Nc1cc(C(N)=O)ccc1C)C(C)(C)C 585141609 VXACZGWGFFJXRK-ZDUSSCGKSA-N 287.363 2.263 30 40 CEEB NC1=C(c2ccccc2)C(=O)CN1c1ccc(C(=O)O)cc1 3172022 BIPFBDMIDKSGKN-UHFFFAOYSA-N 294.310 2.101 30 40 CEEB CC1=N/C(=C2/C=CC(=NN3C=CN(C)C=C3)N=N2)[S+]=N1 584905971 DVGRWBFDMTVKMW-HTGIGCANSA-N 286.344 2.379 30 40 CEEB Cc1ncc(CO)c(/C=N/c2ccc(O)cc2)c1O 102220767 HDMCLVRSMBMLPV-FRKPEAEDSA-N 258.277 2.044 30 40 CEEB C[C@]1(/[N+]([O-])=C/c2cccc([N+](=O)[O-])c2)CCCCC1=O 1791329 VUWKGVPGBUHKIL-QTNMRXCUSA-N 276.292 2.426 30 40 CEEB CCOC(=O)C/C(=N/c1ccccc1OC)C(=O)OCC 100329010 IHHSATHPJAOPRP-VBKFSLOCSA-N 293.319 2.284 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1)[C@H]([N+](=O)[O-])O2 100929266 MSQIFBFZTVPDAY-GXTWGEPZSA-N 259.261 2.410 30 40 CEEB N#CCSc1nc2ccccc2c(=O)n1-c1cccnc1 6107730 GKVSTIVGERGPPY-UHFFFAOYSA-N 294.339 2.396 30 40 CEEB N#Cc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 16129053 BWJKSJNTHAGDEB-UHFFFAOYSA-N 276.292 2.498 30 40 CEEB C=CCN1C(=O)c2ccc(C(=O)NC3CCCC3)cc2C1=O 8076204 GUKHFCUABUZNHB-UHFFFAOYSA-N 298.342 2.141 30 40 CEEB N#C[C@H](NC(=O)c1ccc2c(c1)CCCC2)[C@@H]1CCOC1 69587693 BIRPFPPWSFYHAO-CVEARBPZSA-N 284.359 2.224 30 40 CEEB C=CCOc1ccc(Br)nc1C(=O)OC 218313784 ULTJOAAFCYHSTR-UHFFFAOYSA-N 272.098 2.196 30 40 CEEB C=CCOC(=O)c1snnc1-c1cnc(SC)nc1 223855196 JUPALPFXSUSWFC-UHFFFAOYSA-N 294.361 2.060 30 40 CEEB CC(C)(C)OC(=O)N1CCCC[C@@H]1COC[C@@H]1CO1 95095861 PHBQNKRCFUEFOR-VXGBXAGGSA-N 271.357 2.191 30 40 CEEB Cc1nn(C)c(C)c1CCCNC(=O)C#Cc1ccccc1 96492143 BGKYNETUOMZNFE-UHFFFAOYSA-N 295.386 2.137 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)c1ccncc1 60163567 JWRJJNSNBRVFQM-UHFFFAOYSA-N 268.291 2.496 30 40 CEEB COC(=O)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 3151326 MPTMJTKZCDTILQ-RQZCQDPDSA-N 295.298 2.393 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cccs1 169690723 BFTJIJKYVJDYKV-QWVRNPJUSA-N 286.356 2.279 30 40 CEEB Cc1nnc(CN2CCC(C#N)(c3ccccc3)CC2)n1C 1848695090 OXPXUOXWALOKOV-UHFFFAOYSA-N 295.390 2.181 30 40 CEEB CCC1=C[C@@H](CC)[C@@]2(C#N)C(=N)O[C@H]1C2(C#N)C#N 100216675 RGFKKVNTDWAEJS-GYSYKLTISA-N 254.293 2.282 30 40 CEEB C=CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC 4013918 ZNVBFVXUNUCZED-JTQLQIEISA-N 289.397 2.362 30 40 CEEB O=C1C(O)=C(Br)C(=O)c2ccccc21 4552427 UTMNWPFBKJYGDC-UHFFFAOYSA-N 253.051 2.230 30 40 CEEB C=CCNC(=O)CN(C1CC1)[C@@H]1CCc2ccccc21 58244850 ZMNFQPMPHYRYBB-MRXNPFEDSA-N 270.376 2.441 30 40 CEEB N#Cc1cnn(C(=O)CCn2ccc3ccccc32)c1N 58428598 QBGDXKJLUZZCQS-UHFFFAOYSA-N 279.303 2.022 30 40 CEEB Cc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 5607337 BYTLEKKJCPFCJZ-UHFFFAOYSA-N 269.329 2.196 30 40 CEEB C=CCO[C@@H](C)C(=O)N1CCCC[C@@H]1Cn1cc(C)cn1 71866064 IDNAAGJRTNVKHK-LSDHHAIUSA-N 291.395 2.164 30 40 CEEB Cc1cc([C@@H]2CCCN(C(=O)C3(C#N)CCC3)C2)n[nH]1 84110164 GFROMJPJKRBDFT-GFCCVEGCSA-N 272.352 2.118 30 40 CEEB CN(c1ccccc1)C1CCN(c2nccnc2C#N)CC1 78882391 IWNJJMFCAGSGOF-UHFFFAOYSA-N 293.374 2.453 30 40 CEEB CCOC(=O)c1ccc(CNC(=O)c2cccc(C#N)c2)o1 79587698 XJYMBXUVZOFVPC-UHFFFAOYSA-N 298.298 2.258 30 40 CEEB COc1ccc(C(=O)O/N=C(\N)Cc2ccccc2)cc1 78502120 YFAGJTFXYIGMHA-UHFFFAOYSA-N 284.315 2.367 30 40 CEEB N#Cc1ccc(OCCN[C@@H]2CCCSC2)cc1 97370922 MYIUNGSWGZOFQS-CYBMUJFWSA-N 262.378 2.422 30 40 CEEB CCCC(=O)NC[C@@H]1CCCN(c2cc(C#N)ccn2)C1 287777589 IFGJYAOQNLIQNH-AWEZNQCLSA-N 286.379 2.086 30 40 CEEB C=C(Br)Cn1nc(-c2cccs2)oc1=O 69657719 YTODMWBJMWJQIJ-UHFFFAOYSA-N 287.138 2.473 30 40 CEEB N#Cc1ccc(Cl)cc1N1CCC[C@@H](OCCO)C1 96412890 SNMCCAPGBHJYHX-CYBMUJFWSA-N 280.755 2.189 30 40 CEEB N#CCN(CC#N)C(=S)Nc1ccc(Cl)cc1 16428536 UCYYYQXDKOHXIX-UHFFFAOYSA-N 264.741 2.386 30 40 CEEB CC1(C)OB(c2cc(Cl)c3c(c2)CC(=O)N3)OC1(C)C 1857793242 VCEJOUNVWMWSAC-UHFFFAOYSA-N 293.559 2.134 30 40 CEEB C#CCn1/c(=N/C(=O)CC)sc2cc(OC)ccc21 100875903 GHOGVNKHWSYTSC-PFONDFGASA-N 274.345 2.182 30 40 CEEB C[C@@H](Cc1ccco1)NS(=O)(=O)c1cccc(C#N)c1 26881691 MYRSSOGVFBOBEG-NSHDSACASA-N 290.344 2.061 30 40 CEEB CC1=C[C@@H]2[C@@H]1[C@@H]1C=C(C)[C@@H]2C(C#N)(C#N)C1(C#N)C#N 104284184 KMBOUEDZEUJQHZ-RQJABVFESA-N 260.300 2.452 30 40 CEEB N#Cc1c(F)cccc1N1CCC[C@@H](C2OCCO2)C1 60363000 DSCCQHDWCXSYTA-LLVKDONJSA-N 276.311 2.287 30 40 CEEB C=CCNC(=O)COCC(=O)Nc1ccc(C(C)C)cc1 13942182 ZTUPGSXGKFUPTK-UHFFFAOYSA-N 290.363 2.067 30 40 CEEB COc1ccccc1-c1nc(Cn2cnc(C#N)n2)cs1 14143734 KQKOCKWUUNWHRR-UHFFFAOYSA-N 297.343 2.330 30 40 CEEB C[C@H]1CCCCN1C(=O)CSc1ncccc1C#N 7051877 HVUJQUMNQYVLPK-NSHDSACASA-N 275.377 2.446 30 40 CEEB C[C@@H]1COCCN1Cc1cn2ccccc2c1C#N 71804935 LMYHZYLCFUBMHM-GFCCVEGCSA-N 255.321 2.032 30 40 CEEB CO[C@@H](C(=O)N[C@@H](C#N)C(C)(C)C)c1ccccc1 96500445 VUGJGLOSTKIHLR-QWHCGFSZSA-N 260.337 2.429 30 40 CEEB C#Cc1cccc(NC(=O)C(=O)Nc2ccc(OC)cc2)c1 69632727 HTEQFFJUSAISFW-UHFFFAOYSA-N 294.310 2.254 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCC1(O)CCSCC1 71915166 FQEMNAYAIXVELO-UHFFFAOYSA-N 293.348 2.136 30 40 CEEB C#CCNC(=O)c1cc(-c2ccco2)nc2onc(C)c12 95348623 DPULMCKMYODYCH-UHFFFAOYSA-N 281.271 2.154 30 40 CEEB Cc1cccc2cc(C#N)c(NCCNC(=O)C3CC3)nc12 35312830 FGVZQEXFLZJCFL-UHFFFAOYSA-N 294.358 2.353 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(Cl)cc1 218623285 PHPAYVGZWZZPRF-SRVKXCTJSA-N 272.753 2.056 30 40 CEEB N#C[C@H]1CCC[C@H](N[C@H]2c3ccccc3C[C@H]2O)C1 185883037 FOWXPBCKEJPSNW-YUDUHTQSSA-N 256.349 2.317 30 40 CEEB Cc1ncoc1/C(O)=N/Cc1c2c(nn1C)CCCC2 329604469 GUJCKBQGUSMXPX-UHFFFAOYSA-N 274.324 2.100 30 40 CEEB O=C(C#Cc1ccc2c(c1)OCO2)N1C[C@H]2CC=CC[C@@H]2C1 95416988 MJOAJHCSWLWVAY-HUUCEWRRSA-N 295.338 2.191 30 40 CEEB Cc1cc2c(C#N)ccnc2n1S(=O)(=O)c1ccccc1 95919967 ODRJCVOGODPHQY-UHFFFAOYSA-N 297.339 2.453 30 40 CEEB C#CCNC(=O)C1(c2cccc(Br)c2)CC1 71849173 ODZMJHKFKPFXSA-UHFFFAOYSA-N 278.149 2.230 30 40 CEEB C#CCN(CC#CC)C(=O)Nc1cccnc1Cl 76089465 MBBIIDSLSDIDDE-UHFFFAOYSA-N 261.712 2.225 30 40 CEEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2[N+](=O)[O-])nc1 5162216 YQEGEQMHULPPQQ-VGOFMYFVSA-N 287.235 2.344 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccc(O)cc2O)SC1=S 13476528 CQSQCAZYVWPAGF-IZZDOVSWSA-N 293.369 2.485 30 40 CEEB C[C@H]1CCCC/C1=N\NS(=O)(=O)c1ccc(N)cc1 16968936 WSISFJVWSMTWPZ-FIKMJJSBSA-N 281.381 2.113 30 40 CEEB CC(=O)c1c(C)cccc1NC(=O)CSCC#N 157843584 JCHRRSWXKSYUIS-UHFFFAOYSA-N 262.334 2.393 30 40 CEEB Cc1nc(C/C(=N/O)c2ccc(O)cc2O)cs1 100690475 PYJDRIYHCSAEKZ-KAMYIIQDSA-N 264.306 2.284 30 40 CEEB C=C(C)Cn1c(=O)nc(N)c2c3c(sc21)CCC3 71279523 JDUPFVCHNKMEKM-UHFFFAOYSA-N 261.350 2.105 30 40 CEEB O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)ON=C1CCCCC1 6317311 PNBKPFSEHWMYCD-JULQROHOSA-N 277.320 2.373 30 40 CEEB CO[C@@H](C)CNC1=C(Cl)C(=O)c2ccccc2C1=O 100395323 RCDQKALBCNNMMT-QMMMGPOBSA-N 279.723 2.141 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C(=O)c1ccsc1)CCO2 107720729 LXWBYPBKEUZSCX-MCIONIFRSA-N 293.388 2.323 30 40 CEEB CCN1CCCN(C(=O)Nc2cccc(C#N)c2)CC1 58210256 HLFNMPGGPJCAMT-UHFFFAOYSA-N 272.352 2.118 30 40 CEEB N#Cc1ccccc1N1Cc2ccccc2OCC1=O 65184558 FRJPBSOHVIFLPF-UHFFFAOYSA-N 264.284 2.484 30 40 CEEB CNC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N 9422999 NLIURYZMXRNJET-UHFFFAOYSA-N 289.282 2.119 30 40 CEEB C#CCN1CCC2(CC1)Nc1ccccc1C(=O)N2CCC 69738948 VDDYUIRMRICHNZ-UHFFFAOYSA-N 297.402 2.390 30 40 CEEB C=CCNCc1cc(Cl)c(OCC(=O)O)c(OC)c1 62717115 QVBNXSFKUXIJAI-UHFFFAOYSA-N 285.727 2.088 30 40 CEEB Oc1nncc(N/N=C\c2ccc(F)cc2)c1Cl 31854575 QXGMTEJIVBQYGS-RZNTYIFUSA-N 266.663 2.421 30 40 CEEB N#Cc1cccc(NC[C@@H]2COC3(CCCCC3)O2)n1 97230877 NBSCHZUVVGEZNI-CYBMUJFWSA-N 273.336 2.441 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 250046502 CMDIBQOAAFSIKG-OSLXHZNNSA-N 290.322 2.116 30 40 CEEB CC(C)C[C@@H](C#N)NC(=O)CSCc1ccncc1 69517044 IMNNTPJSGXYYCP-ZDUSSCGKSA-N 277.393 2.369 30 40 CEEB N#CC1(C(=O)NCCC2=CCOCC2)CCCCC1 95436354 NOXRPSKCAFSKQI-UHFFFAOYSA-N 262.353 2.313 30 40 CEEB C=CCNC(=O)CN[C@@H](C)c1cc(C)sc1C 95986391 YSVHHZSZNLVXHH-JTQLQIEISA-N 252.383 2.318 30 40 CEEB O=S(=O)(O)c1ccc(O)c(/C=N/c2ccccc2)c1 2165028 RRAFKHOGALZCAC-NTEUORMPSA-N 277.301 2.390 30 40 CEEB COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1 205642904 KOHHRSVKOQMBHI-UHFFFAOYSA-N 290.168 2.010 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1 20302113 GHEMGPAZJPEJPS-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB C/C(O)=N/S(=O)(=O)c1ccc(/N=N/N2CCCC2)cc1 306370 BDTIMXIXKSMPSC-FYWRMAATSA-N 296.352 2.446 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C/c2ccc(F)cc2)cc1 3154211 OMBDHPYMTXWALU-MHWRWJLKSA-N 292.335 2.447 30 40 CEEB COc1ccc2c(c1O)C1=CC(=O)CC[C@@]13CCN(C)[C@H]3C2 1622457 DVKQWZBRBGLGDK-MAUKXSAKSA-N 299.370 2.394 30 40 CEEB C[C@@H](C#N)Sc1nnc(C2CCCCC2)n1N 3442842 UNXGJXVANSDDIS-QMMMGPOBSA-N 251.359 2.044 30 40 CEEB O=C1N[C@H](c2cccnc2)C(C(=O)c2cccs2)=C1O 1432115 GMLHXZOVGAEPHE-LLVKDONJSA-N 286.312 2.009 30 40 CEEB Nc1ncc(/C=N/Nc2ccc3cccnc3c2)cn1 9264099 ZQCVKYSFHUGTIY-DJKKODMXSA-N 264.292 2.053 30 40 CEEB CCc1cccc2c(C(=O)Cn3cnc(C#N)n3)c[nH]c12 14143493 OHLFPPRVTSIIKA-UHFFFAOYSA-N 279.303 2.076 30 40 CEEB N#Cc1ncn(Cc2coc(-c3cccs3)n2)c1C#N 97050375 BOYDLVUHYYIHPT-UHFFFAOYSA-N 281.300 2.391 30 40 CEEB COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1 409105204 JTFBBCFMHAJODD-OQLLNIDSSA-N 272.264 2.444 30 40 CEEB Cn1cc([C@@H]2N(C(=O)C3(C#N)CCC3)CC2(C)C)cn1 516208039 AGTRZCSOZVSGOK-LBPRGKRZSA-N 272.352 2.023 30 40 CEEB C=CCN1CCC2(CCN(Cc3ccco3)CC2)C1=O 96046810 LDGVKRBLMMRNET-UHFFFAOYSA-N 274.364 2.280 30 40 CEEB CC(C)c1nnc2n1C[C@@H](Nc1ncccc1C#N)CC2 95958013 RJNPWJJICUXVHX-LBPRGKRZSA-N 282.351 2.095 30 40 CEEB C=CCCC(=O)NC[C@](O)(c1ccoc1)c1ccco1 820450772 WHHAPHRETICLQA-HNNXBMFYSA-N 275.304 2.191 30 40 CEEB C[C@H](Sc1nccn1C)C(=O)Nc1ccc(C#N)cc1 5359383 RTMJJYNJIVKAGB-JTQLQIEISA-N 286.360 2.411 30 40 CEEB N#Cc1ncn(Cc2csc(Cc3ccccc3)n2)n1 31653992 VFPZKCGDVKKCBG-UHFFFAOYSA-N 281.344 2.245 30 40 CEEB O=C1Nc2ccccc2/C1=N\N=C\c1ccccc1O 242310 GGYABFWLZCMOFG-CXUHLZMHSA-N 265.272 2.168 30 40 CEEB CCOC(=O)C1=C(C)O/C(=C/c2ccc(OC)cc2)C1=O 1866837 HXKMMQGDLZFOHZ-UKTHLTGXSA-N 288.299 2.473 30 40 CEEB N#Cc1cccnc1NC[C@@H](O)c1cccc(F)c1 58218836 GQYSVEAMQNXUNQ-CYBMUJFWSA-N 257.268 2.238 30 40 CEEB CN(C)c1ccc(/C=C2\C(=O)C3CCN2CC3)cc1 12340226 CXRHRCPGSKIIDH-RVDMUPIBSA-N 256.349 2.388 30 40 CEEB CCN1CCN(c2oc(-c3cccs3)nc2C#N)CC1 4993613 LDNAMYAURDLSFS-UHFFFAOYSA-N 288.376 2.417 30 40 CEEB N#Cc1ccnc(N2CCN(Cc3ccccc3)CC2)c1 19802843 QEPTXQSCEGISCC-UHFFFAOYSA-N 278.359 2.275 30 40 CEEB Cc1cnn(C[C@H](C)NCc2ccc(C#N)cc2F)c1 69598992 JCJYYHNLYVLBLA-LBPRGKRZSA-N 272.327 2.381 30 40 CEEB N/C(=N/C[C@H]1CCOc2ccccc21)N1CCCCC1 97012197 YQGUKBXMEMUJFI-CYBMUJFWSA-N 273.380 2.353 30 40 CEEB N#CCCC[S@](=O)c1ccc(Br)cn1 123439409 KJTNXIXFMIVREA-CQSZACIVSA-N 273.155 2.255 30 40 CEEB C=C(Br)Cn1cnc2cc(OC)ccc2c1=O 95980513 VWSNOFVUGSZAET-UHFFFAOYSA-N 295.136 2.314 30 40 CEEB O=C(Nc1ccc2c(c1)OCO2)O/N=C/c1cccnc1 1623663 VPLWBKIWYWSHPA-LZYBPNLTSA-N 285.259 2.393 30 40 CEEB CC(C)C[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2)C1=O 3487536 IHZXTWSEAVJIFF-ZDUSSCGKSA-N 271.320 2.025 30 40 CEEB N#Cc1cccc(NC(=O)Cc2cn3ccsc3n2)c1 8281522 HRGLJZGLSMAFHP-UHFFFAOYSA-N 282.328 2.449 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccc[nH]2)SC1=S 1147690 QAOWSWJGYUYKBC-CLFYSBASSA-N 250.348 2.402 30 40 CEEB CCOC(=O)C[n+]1c(C)sc2ccc(OC)cc21 4713925 HXZISDJOJKSRSG-UHFFFAOYSA-N 266.342 2.069 30 40 CEEB CSC(/N=C/N(C)C)=N/N=C\c1ccc(N(C)C)cc1 104244985 LULOPAIKRWPJLJ-ARGQGFEJSA-N 291.424 2.395 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)[C@@H]2C[C@@H]2C)c1 48518109 MWEBGNUOPIFDCA-GXSJLCMTSA-N 253.323 2.296 30 40 CEEB COc1ccc(CNC[C@H]2CCCOC2)cc1C#N 87823836 UMDVDBFHKLFYNT-CYBMUJFWSA-N 260.337 2.083 30 40 CEEB COC(C/N=C/c1ccc(Br)cc1)OC 308736008 ILGOOXRFTJHHQD-NTUHNPAUSA-N 272.142 2.487 30 40 CEEB Cc1nc(C)c(S(=O)(=O)/N=C(\O)[C@H]2C[C@@H]2C)s1 83150992 YRGZADSNYRWAHS-XNCJUZBTSA-N 274.367 2.061 30 40 CEEB C=C(Br)CSc1ncnc2nc[nH]c12 71910981 PBTRGVNXCXNWNT-UHFFFAOYSA-N 271.143 2.354 30 40 CEEB COc1ccccc1/C=C1\C(=O)Nc2ncccc2C1=O 5721135 DFYCPEWTMFSQTQ-XFXZXTDPSA-N 280.283 2.309 30 40 CEEB COC(=O)c1ccc(-c2ccc(/C=N\n3cnnc3)o2)cc1 4510549 QTAKCESTOSKHRU-LSCVHKIXSA-N 296.286 2.207 30 40 CEEB C=C(C)CNC(=S)NCc1ccc(OC)cc1 6262220 MLDUMASQLJKVEJ-UHFFFAOYSA-N 250.367 2.235 30 40 CEEB Cc1nc(C#N)c(NC[C@H](c2ccco2)N(C)C)o1 27562219 PRLUJQJSUWOLSP-LLVKDONJSA-N 260.297 2.163 30 40 CEEB N#Cc1ccccc1OS(=O)(=O)c1cccc(F)c1 9377341 AEXZRFCWWANNGZ-UHFFFAOYSA-N 277.276 2.465 30 40 CEEB C[C@@](NCc1ccc(C#N)cc1F)(C(N)=O)c1ccccc1 58439561 MVGMWCFOXQUTME-KRWDZBQOSA-N 297.333 2.188 30 40 CEEB C[C@H](NC(=O)COc1ccc(C#N)cc1)c1ccncc1 6125309 KMPVMTJLUQOJNC-LBPRGKRZSA-N 281.315 2.209 30 40 CEEB CCn1cc(C=C2C(=O)c3ccccc3C2=O)cn1 20606519 CMIJUOGVCIKEIC-UHFFFAOYSA-N 252.273 2.366 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(C#N)ccn2)C1 72203337 BINARTBENDFFCN-GFCCVEGCSA-N 288.351 2.375 30 40 CEEB CC(C)[C@H](N)C(=O)N(Cc1ccccc1C#N)C1CC1 79420432 QEEDBZIQSHCQGW-HNNXBMFYSA-N 271.364 2.033 30 40 CEEB COCCOc1ccc(C#N)cc1NC(=O)c1ccco1 97372275 XKZANGQJVYVQLN-UHFFFAOYSA-N 286.287 2.429 30 40 CEEB COC(=O)CCCC/C(O)=N/[C@H]1CCCC2(C1)OCCO2 330031748 CQCVMCHNMKHVDB-LBPRGKRZSA-N 299.367 2.362 30 40 CEEB COCc1ccccc1COC(=O)c1ccc(C#N)cn1 96502149 LSPAEJVBAIIKGN-UHFFFAOYSA-N 282.299 2.457 30 40 CEEB C/C=C/C=C/C(O)=N/S(=O)(=O)c1ccccc1C#N 44966070 YDWZZYHCCYKMOG-DSXPNFDZSA-N 276.317 2.336 30 40 CEEB N#Cc1ccccc1COC(=O)c1ccc(N)c([N+](=O)[O-])c1 5111499 XABLCYWTSMBHRS-UHFFFAOYSA-N 297.270 2.406 30 40 CEEB C[C@H](NC(=O)c1cccs1)C(=O)Nc1cccc(C#N)c1 11373998 AMIVYCTWMJSRMC-JTQLQIEISA-N 299.355 2.377 30 40 CEEB CCOC(=O)c1c(NC=O)sc2c1CCC/C2=N/O 100209469 ODXQHZLYFIPMNL-ZSOIEALJSA-N 282.321 2.008 30 40 CEEB Cc1cc(CN(C)C(=O)[C@@H](C)Oc2ccccc2C#N)no1 31115151 INGXTPSLEAMIDS-GFCCVEGCSA-N 299.330 2.281 30 40 CEEB Cc1cc(C)n(/N=C/c2cccc([N+](=O)[O-])c2)c(=O)c1C#N 116400 CWPINGFNYCSEGO-RQZCQDPDSA-N 296.286 2.127 30 40 CEEB N=C(N/N=C/c1ccccc1)N/N=C/c1ccccc1 55155496 ZWLXITGRGUNARS-JYFOCSDGSA-N 265.320 2.169 30 40 CEEB Cn1cnnc1[C@@H]1CCCN(c2cccc(F)c2C#N)C1 58315587 ZVYQIHYKNGCHSA-LLVKDONJSA-N 285.326 2.210 30 40 CEEB CSc1nc2ccc(NC(=O)/C=N\O)cc2s1 104213538 YQVDYHUNEMZMHA-WZUFQYTHSA-N 267.335 2.417 30 40 CEEB C#CC(CC)(CC)NC(=O)COc1ccccc1C#N 14094525 URZGXWFKEPLBJE-UHFFFAOYSA-N 270.332 2.245 30 40 CEEB CCn1ncc(/N=C/c2ccccc2C)c1C(N)=O 16989598 CBNLGJCIYDXDCV-LZYBPNLTSA-N 256.309 2.061 30 40 CEEB N#Cc1ccc(OCCN2CCC[C@@H]2Cn2cccn2)cc1 71875407 ABDQVYDHJCGCFK-MRXNPFEDSA-N 296.374 2.298 30 40 CEEB C[C@H](CNc1nccnc1C#N)Oc1ccccc1 71905255 BASBZTQOQIRIOH-LLVKDONJSA-N 254.293 2.228 30 40 CEEB Cc1ccc(CC/N=C(/N)N2CCCCCC2)cn1 97015432 QQDXSVOWWATLSY-UHFFFAOYSA-N 260.385 2.123 30 40 CEEB CN1CC[C@H](C/N=C(\N)N(C)C2CC2)c2ccccc21 181466575 AHIIFSBZLQDCSO-GFCCVEGCSA-N 272.396 2.019 30 40 CEEB N#Cc1ccc(C(=O)N[C@@H]2CCCc3ncncc32)cc1 72242503 PYBOLUQDZFREJP-OAHLLOKOSA-N 278.315 2.156 30 40 CEEB COC(=O)N1CC[C@@H](Nc2ccc(C#N)c(Cl)c2)C1 78407023 WVKMVAKTUNHXKN-LLVKDONJSA-N 279.727 2.464 30 40 CEEB C=CCn1cnc2c(oc3nc(C)cc(C)c32)c1=O 32124322 VWDABGBRIMOWSG-UHFFFAOYSA-N 255.277 2.341 30 40 CEEB biogenic CC(C)(/C(O)=N/S(C)(=O)=O)c1ccc(F)cc1 78410939 KYJUTUVJWUUCAE-UHFFFAOYSA-N 259.302 2.019 30 40 CEEB C=C(Cl)CNC(=O)NC[C@](C)(O)c1ccsc1 77580283 BKEQYIQJGFZAFA-NSHDSACASA-N 274.773 2.007 30 40 CEEB CCOC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242687825 UWTNYAZMCDDIGG-RBSFLKMASA-N 293.388 2.052 30 40 CEEB N#Cc1ccccc1-c1ccc(/C=N/n2cnnc2)o1 15018780 YIRPQYWPZCSFOJ-QGMBQPNBSA-N 263.260 2.292 30 40 CEEB Cc1nc(C#N)c(C#N)n1Cc1nc(-c2cccs2)no1 155299486 RLIAGJSVJMAQSN-UHFFFAOYSA-N 296.315 2.095 30 40 CEEB O=C1Nc2ccccc2/C1=N\c1ccc(C(=O)O)cc1 12654417 JNXWKPUZTKYHLF-UHFFFAOYSA-N 266.256 2.458 30 40 CEEB biogenic CN1C(=O)/C(=N/OC(=O)c2cccc(F)c2)c2ccccc21 12416837 FEYZMLXLWLQTAM-NBVRZTHBSA-N 298.273 2.363 30 40 CEEB c1ccc2c(c1)CCC/C2=N/Nc1ccc2nncn2n1 100871697 IUJWHACGARWGJW-LGMDPLHJSA-N 278.319 2.277 30 40 CEEB C/C(=C1\C(=O)C[C@H]2[C@@H]1C2(C)C)N1CCCC[C@@H]1CO 2121316 LNJMSBWEFNIFET-OUMDYWLASA-N 263.381 2.352 30 40 CEEB CC(C)OCCOCc1ccc(OC[C@H]2CO2)cc1 22063126 RTXODTOQINKROX-HNNXBMFYSA-N 266.337 2.406 30 40 CEEB in-vitro CC(=O)c1ccc(C(=O)OC2CCN(CC#N)CC2)cc1 96008768 LFYRZPCNSGUMBA-UHFFFAOYSA-N 286.331 2.034 30 40 CEEB C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C)o1 4155680 ZWTUPRFPUJJIKG-SDNWHVSQSA-N 278.333 2.291 30 40 CEEB C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](C)S2)cc1 5233992 VSVMMVGLLYEDNC-KXUVPBGPSA-N 289.360 2.193 30 40 CEEB NC(=O)COc1ccc(/C=N\c2cccc(O)c2)cc1 408963895 PXTPKQXDARHEQZ-MFOYZWKCSA-N 270.288 2.007 30 40 CEEB C=CCNC(=O)[C@H]1CC(c2c(F)cccc2Cl)=NO1 4504772 BYJPCUHHIZUSLR-LLVKDONJSA-N 282.702 2.274 30 40 CEEB CS(=O)(=O)OCC[C@H](C#N)c1cccc(Cl)c1 15442604 REDYKJBWJLDDDC-SNVBAGLBSA-N 273.741 2.313 30 40 CEEB CC(=O)Nc1ccc(/C=C/C(=O)N(C)[C@@H](C)CC#N)cc1 71799972 DOISYPXIWRRCKO-LZGFCCKTSA-N 285.347 2.419 30 40 CEEB CC[C@@H](C)[C@H](N/C(O)=N/Cc1ccccc1F)C(=O)O 82107490 BECHWSPYSFVUIY-SKDRFNHKSA-N 282.315 2.329 30 40 CEEB Cc1cnn(C[C@@H](C)NCc2cc(C#N)ccc2F)c1 69528297 SJLAVTSXCHBQPB-GFCCVEGCSA-N 272.327 2.381 30 40 CEEB C[C@H](C#N)CNC(=O)CNc1cccc(C(F)(F)F)c1 71903948 KZLFCEQZEYBMIS-SECBINFHSA-N 285.269 2.393 30 40 CEEB CN(CCOc1ccccc1F)c1ccc(C#N)nn1 89346407 ZTALZTDTSGUJTR-UHFFFAOYSA-N 272.283 2.003 30 40 CEEB Cc1nccn1CCCOC(=O)c1cccc(C#N)c1 89735692 DRZLWTLXWTWSTP-UHFFFAOYSA-N 269.304 2.310 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 218336956 PBYKIAFPTBRJQB-RYUDHWBXSA-N 294.763 2.274 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1=CCCCC1 96042048 RHSFSGBVXLMJPE-HRCADAONSA-N 291.391 2.448 30 40 CEEB Cc1cc(C#N)cc(C)c1OC(=O)CCN1CCCC1=O 96425806 OVJDZKHPLYKJNG-UHFFFAOYSA-N 286.331 2.093 30 40 CEEB O=C(C#Cc1ccc2c(c1)OCO2)N1C[C@H]2CC=CC[C@H]2C1 95416987 MJOAJHCSWLWVAY-GASCZTMLSA-N 295.338 2.191 30 40 CEEB CON(C)C(=O)c1occc1COc1cccc(C#N)c1 69516791 QSDYNJTWTVTRSX-UHFFFAOYSA-N 286.287 2.364 30 40 CEEB C=CCOC(=O)c1cccc(NC(=O)NC2CC2)c1 48764307 DVCSPFKBFYBVBE-UHFFFAOYSA-N 260.293 2.313 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)CCCC1CCCCC1 51349874 OUFAPSLHDKSPDI-LBPRGKRZSA-N 250.342 2.192 30 40 CEEB CCc1ccc(C(=O)/C=C/[n+]2ccc(N)cc2)cc1 5470930 ZDCNNSYMWHRZMR-FMIVXFBMSA-O 253.325 2.472 30 40 CEEB N#CCC[C@H](C#N)CN1CCN(c2ccc(F)cc2)CC1 40461066 QIYMHTCEQGWDAU-CQSZACIVSA-N 286.354 2.391 30 40 CEEB COc1ccc(/N=C/c2ccccc2OCC(N)=O)cc1 361331 JPGWVVFFWJEEBE-VCHYOVAHSA-N 284.315 2.310 30 40 CEEB O=C(/N=C1\NCCS1)[C@@H]1CCCc2ccccc21 32755366 OHXCFCQQGNHOPX-GFCCVEGCSA-N 260.362 2.326 30 40 CEEB CN(C)CC#CCN1CCC[C@@]2(CCOC(C)(C)C2)C1 3155524 FNHNVWBVDVWANA-KRWDZBQOSA-N 278.440 2.223 30 40 CEEB CC(=O)C1=C(O)[C@H](CSCc2ccccc2)N(C)C1=O 102818367 BWJJZWMLNPLEJQ-LBPRGKRZSA-N 291.372 2.162 30 40 CEEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(Cl)c(Cl)c1 3947131 NJVHOLBQKBWWNI-LHHJGKSTSA-N 298.133 2.226 30 40 CEEB N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccncc1 72275625 GXNVAIWTNIVKCN-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB O=C1C=C(NCCc2ccccn2)C(=O)c2ccccc21 4701738 MYADXEMWNOXAFU-UHFFFAOYSA-N 278.311 2.177 30 40 CEEB CN/C(=N/CCSC(C)(C)C)NCc1ccco1 97001123 AFYBUWWGGCWWST-UHFFFAOYSA-N 269.414 2.476 30 40 CEEB C=CCCC[C@@H](C)N1CCN(CC(C)(C)O)CC1 95459865 ZDDTUTWRPPOAKY-CQSZACIVSA-N 254.418 2.120 30 40 CEEB CC/N=C(\NCC)NCc1ccc(CN2CCCC2)cc1 66242279 SCJFVURFFKPOBX-UHFFFAOYSA-N 288.439 2.357 30 40 CEEB C=CCC(=O)N1CCN(C(=O)[C@H](C)CC2CCCC2)CC1 521394135 QBDVZWLUWVFLRZ-CQSZACIVSA-N 292.423 2.450 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1cccc(Cl)c1 218621256 LGYYSRLORZCBTI-SRVKXCTJSA-N 272.753 2.056 30 40 CEEB CC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nncn1C 13115237 VLQKBQAJLIVXJZ-FOWTUZBSSA-N 289.364 2.230 30 40 CEEB C=CCN(CC=C)C(=O)Nc1cccc(C(=O)NC)c1 40526746 NPRBPYYEWZIDFM-UHFFFAOYSA-N 273.336 2.252 30 40 CEEB C[C@H]1C(=O)N(C[C@@H](C#N)CCC#N)C(=O)N1c1ccccc1 22096311 PXTQBHDCCOXHFM-QWHCGFSZSA-N 296.330 2.287 30 40 CEEB C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccccc1 421739 MBLVCNOEBHFLLS-VIFPVBQESA-N 299.359 2.050 30 40 CEEB Cc1sc(NC(=O)c2cnn(C)c2)c(C#N)c1C 2780818 FTYZZMIBICOAMO-UHFFFAOYSA-N 260.322 2.222 30 40 CEEB CN(Cc1ccccc1)C[C@H](C#N)[C@@H](O)c1ccncc1 106163395 IBJIRSZCRQDBDS-IRXDYDNUSA-N 281.359 2.387 30 40 CEEB Cc1nn(C)c(C)c1CNC(=O)c1ccc(N=[N+]=[N-])nc1 108516889 KIFGHOORFTYSOP-UHFFFAOYSA-N 285.311 2.304 30 40 CEEB N#CCN(C(=O)CCC(=O)c1ccccc1)C1CC1 58341120 TYLQLCZGIDTMRZ-UHFFFAOYSA-N 256.305 2.164 30 40 CEEB C#CCNC(=O)CCCc1nc2ccccc2s1 13005309 HAIRJNSXMSVVFY-UHFFFAOYSA-N 258.346 2.368 30 40 CEEB C=CCNC(=O)Nc1ccc2c(c1)CCC(=O)N2CC 38706913 SZYRGJBJGVUEIL-UHFFFAOYSA-N 273.336 2.293 30 40 CEEB CN1C[C@H](Nc2cc(Cl)ccc2C#N)CCC1=O 84089218 YHOOLFCOCPPKOG-LLVKDONJSA-N 263.728 2.244 30 40 CEEB C#CCN(C(=O)c1ccc(C(=O)O)cc1)C1CCCC1 95989975 ZKKTYMKYDFLVOA-UHFFFAOYSA-N 271.316 2.403 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C\c1ccc2c(c1)OCO2 31715753 LIYXVONPULDYPV-IUXPMGMMSA-N 294.266 2.045 30 40 CEEB CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 218513991 KNFSLFQFLQEERB-SRVKXCTJSA-N 269.753 2.380 30 40 CEEB Cc1ccc(NC(=O)Cn2c(C#N)cc(N)c2C)cc1 225860438 WFRLTGOCQIUGHH-UHFFFAOYSA-N 268.320 2.198 30 40 CEEB C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccsc1 96055614 KUPJPFGMVHKXIU-QWHCGFSZSA-N 262.378 2.109 30 40 CEEB N#CCC[C@@H](C#N)Cn1cnc(-c2ccccc2)n1 96435843 KELGNBRTMBBXHP-LBPRGKRZSA-N 251.293 2.389 30 40 CEEB CCN(CC)c1nn(-c2ccc(C)cc2)nc1C#N 256046951 JHGGLXADKATAPF-UHFFFAOYSA-N 255.325 2.294 30 40 CEEB N#Cc1nccnc1N1CC[C@@H](COCc2ccccc2)C1 96429785 AJEOANVVBVYDME-OAHLLOKOSA-N 294.358 2.391 30 40 CEEB CC[C@H](C)NC(=O)Cn1cc(C#N)c2ccccc21 51319032 CVFRBZRXIZTFSZ-NSHDSACASA-N 255.321 2.428 30 40 CEEB Cc1cc2n(c(=O)c1C#N)CCN2c1ccccc1 342800 BTHAROQSSFMPBZ-UHFFFAOYSA-N 251.289 2.180 30 40 CEEB CCc1ccc2nc(SCC(N)=O)c(C#N)cc2c1 411098 BBEXVASQRYKCJM-UHFFFAOYSA-N 271.345 2.246 30 40 CEEB CN/C(S)=N/N=C\c1ccc(Br)cc1 12416472 LYKAAJAYOXKXKP-SDQBBNPISA-N 272.171 2.288 30 40 CEEB CCCCCCC[C@H](O)Cn1cnc2c(N)ncnc21 3040753 UTBQYQQFPFQFKC-NSHDSACASA-N 277.372 2.130 30 40 CEEB N#CC1(NC(=O)CSc2nncs2)CCCCCC1 24990216 UPKYEFLWGZPMFJ-UHFFFAOYSA-N 296.421 2.363 30 40 CEEB O=C(C[n+]1ccccc1)Nc1ccccc1Br 4129527 NXVGCQMTCFAZBR-UHFFFAOYSA-O 292.156 2.375 30 40 CEEB CCOC(=O)c1c(Cn2cnc(C#N)n2)oc2ccccc12 58210113 ADHIDQASJBZLIR-UHFFFAOYSA-N 296.286 2.121 30 40 CEEB CC(C)CN1CCN(CCOc2cccc(C#N)c2)CC1 48331144 TXAYXJZPXFWFJR-UHFFFAOYSA-N 287.407 2.211 30 40 CEEB CN1NC(=N)/C(=N\Nc2cccc(Cl)c2Cl)C1=N 3767467 ITPIWGZCANOZAO-ISROFKIHSA-N 285.138 2.166 30 40 CEEB CC(C)c1ccc([C@]2(C)NC(=O)N(CCC#N)C2=O)cc1 14135268 LAVOXKCHWLZXTH-INIZCTEOSA-N 285.347 2.491 30 40 CEEB N#Cc1ccc(Sc2nnc3n2CCCCC3)nc1 19846612 LCBQNONREWFLJB-UHFFFAOYSA-N 271.349 2.422 30 40 CEEB CCN1CCC(=NNc2ccc(C(=O)O)cc2)CC1 4933861 NQVCVXJKTAFHQT-UHFFFAOYSA-N 261.325 2.268 30 40 CEEB C=CCN1C[C@@H](c2nc3ccccc3n2C)CC1=O 7343593 WQXGFUUFMCSDBK-NSHDSACASA-N 255.321 2.075 30 40 CEEB C#CCOCCC(=O)Nc1n[nH]c2c(Cl)cccc12 95439997 POHSGLDWKRKKAN-UHFFFAOYSA-N 277.711 2.195 30 40 CEEB CC/N=C(/NCc1nc(C)no1)N(C)Cc1cccs1 95959585 GPMVSVYQJZPZNW-UHFFFAOYSA-N 293.396 2.037 30 40 CEEB COC1CCN(CCN[C@@H](C)c2ccc(C#N)cc2)CC1 95987984 KHPQOVLFXJMGRH-AWEZNQCLSA-N 287.407 2.320 30 40 CEEB Cc1ccccc1[C@@H](O)CNC(=O)C#Cc1ccccc1 89689175 BTOLRRYTWLPBBR-KRWDZBQOSA-N 279.339 2.196 30 40 CEEB C#CCn1ncc2c3sc(C)cc3n(CC)c2c1=O 72334826 VOLYKLKCWLGOHS-UHFFFAOYSA-N 271.345 2.374 30 40 CEEB C=CCNC(=O)CCc1nc(-c2cccc(C)c2)no1 41184388 JVKZHEIHJSUXGS-UHFFFAOYSA-N 271.320 2.280 30 40 CEEB N#Cc1ccc(NC(=O)c2nnc3ccccc3n2)cc1 46088165 JNTATNILLXAMPX-UHFFFAOYSA-N 275.271 2.149 30 40 CEEB C=C(C)CS(=O)(=O)Nc1ccc2c(c1)C(C)(C)C(=O)N2 223442220 FGOFJGWAQXZDEA-UHFFFAOYSA-N 294.376 2.234 30 40 CEEB C=CCOCc1cncc2c1CCN(C(=O)c1ccc[nH]1)C2 96189368 YRLIRXHDYVSJJV-UHFFFAOYSA-N 297.358 2.311 30 40 CEEB C=CCCOC(=O)CNC(=O)CC1CCCCC1 84638113 DJUWQJMOKBMRQX-UHFFFAOYSA-N 253.342 2.192 30 40 CEEB Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2nn(C)cc12 169810052 LNROOZPIFMEIPC-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB N#CCNC(=O)[C@@H]1C[C@H]1c1ccccc1OC(F)(F)F 96420727 LJFUOIJPIYUPFU-VHSXEESVSA-N 284.237 2.328 30 40 CEEB O=C1CSC(=S)N1/N=C\c1ccc(F)cc1 16922699 BCVICKZKWYOWBD-XGICHPGQSA-N 254.311 2.020 30 40 CEEB COc1ccc(F)cc1C1=NN/C(=N\C2CC2)SC1 25200451 BSEBZTAKXIROPY-UHFFFAOYSA-N 279.340 2.393 30 40 CEEB C=CCNC(=S)NNc1oc(-c2ccccc2)nc1C#N 27562104 VYTZSYPAIZPJGY-UHFFFAOYSA-N 299.359 2.190 30 40 CEEB CN(Cc1cc(C#N)ccc1F)[C@@H](C(N)=O)c1ccccc1 30207735 HVAFYLUFPUUNPP-MRXNPFEDSA-N 297.333 2.356 30 40 CEEB Cn1c2ccccc2c2nnc(SC[C@@H]3CO3)nc21 496139 HUKYEBKWOIVKIZ-QMMMGPOBSA-N 272.333 2.007 30 40 CEEB N#Cc1cccc(Cl)c1NC[C@@H](O)C1CCOCC1 78293658 YXFJGRJREOOSNA-CYBMUJFWSA-N 280.755 2.411 30 40 CEEB N#Cc1cc(F)ccc1CN1CCN(c2ccncc2)CC1 95415792 NOLLWBAFACVURJ-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB COC(=O)c1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1 6672231 CGRNDLYRDQCSMS-CXUHLZMHSA-N 284.319 2.326 30 40 CEEB N#CC1(NC(=O)CN2CCCCCCC2)CCCC1 3355212 OLXLECHOSJPKAP-UHFFFAOYSA-N 263.385 2.205 30 40 CEEB CSC/C(O)=N/S(=O)(=O)c1ccc(C)cc1C 48475284 KBMJTKYKSKUSKR-UHFFFAOYSA-N 273.379 2.312 30 40 CEEB Cn1ncc2c1N=C(O)C[C@@H]2c1ccc(C#N)cc1 49545126 SKAQSGUKHLLIQF-LLVKDONJSA-N 252.277 2.415 30 40 CEEB N#Cc1cccnc1NCCc1cn2ccccc2n1 65542952 JAGFOLWUOXDQTA-UHFFFAOYSA-N 263.304 2.256 30 40 CEEB C=C(C)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 16623734 OEFMFDJGJSJYDD-HNNXBMFYSA-N 258.321 2.338 30 40 CEEB C[C@@H](C#N)NS(=O)(=O)c1ccc(F)cc1C(F)(F)F 95439273 JMNQFPPPTUXZMT-LURJTMIESA-N 296.245 2.035 30 40 CEEB C[C@@H]1CN(C2CC2)C[C@@H]1NC(=O)Nc1ccc(C#N)cc1 75110719 DCRROLHLQVPKFE-ABAIWWIYSA-N 284.363 2.162 30 40 CEEB N#CCOc1ccc(C=O)cc1I 408849270 VYEUTBKUCBPONH-UHFFFAOYSA-N 287.056 2.006 30 40 CEEB C=CCNC(=O)N[C@H](C)c1cc(OC)ccc1OC 32862623 COZJKOSNWRNVHI-SNVBAGLBSA-N 264.325 2.250 30 40 CEEB CC(C)(C)OC(=O)NC/C(=N\O)c1cccs1 34781579 TUCDUUNKHNEUPU-MDWZMJQESA-N 256.327 2.451 30 40 CEEB Cc1cc2cn(C)nc2cc1B1OC(C)(C)C(C)(C)O1 169810054 LGKWZQMJFWDTPD-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB C/C(=N/NS(=O)(=O)c1ccccc1)c1ccccc1 13140226 WXWKWIKTRTXOIW-QINSGFPZSA-N 274.345 2.389 30 40 CEEB C=CCNc1nnc(SCc2ccno2)s1 14129284 OUVQGQIPKRCMGF-UHFFFAOYSA-N 254.340 2.416 30 40 CEEB C#CCOc1ccc(/C=C2\C(=O)ON=C2C)cc1OC 12413097 AWCZPNATUZLPNN-WQLSENKSSA-N 271.272 2.023 30 40 CEEB N#Cc1nccnc1Sc1nnc(C2CC2)n1C1CC1 54380493 XMUHMTUWXMFULK-UHFFFAOYSA-N 284.348 2.303 30 40 CEEB C[C@@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@H]1N(C)C 84714252 WMTXUCCGLAOENM-CZUORRHYSA-N 299.418 2.244 30 40 CEEB C=CCn1nnnc1Sc1ccc([N+](=O)[O-])cc1F 48893867 QRPMMZGMZFDANR-UHFFFAOYSA-N 281.272 2.058 30 40 CEEB COc1ccc(-c2nc(Cn3cnc(C#N)n3)cs2)cc1 14143791 XLWHWMBITDARLN-UHFFFAOYSA-N 297.343 2.330 30 40 CEEB C#CCOc1ccc(NC(=O)N2CCOC[C@@H]2CC)cc1 96434741 CIUHZYSBZBHPHL-AWEZNQCLSA-N 288.347 2.341 30 40 CEEB C=CCOc1ccc(NC(=O)C(=O)N[C@@H](C)CC)cc1 6934223 HQQAVANNCRHNOH-NSHDSACASA-N 276.336 2.105 30 40 CEEB N#Cc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 9669279 ZHFXUKUARDQYNJ-GDNBJRDFSA-N 289.294 2.020 30 40 CEEB COc1cc(C2(C(=O)N(C)CCC#N)CC2)ccc1C 69740793 NSPKSLHGXOGQIN-UHFFFAOYSA-N 272.348 2.407 30 40 CEEB CC/N=C(/S)N/N=C(\C)c1ccc2c(c1)OCCO2 8691218 LPOCZFVTYRYNLJ-OQLLNIDSSA-N 279.365 2.077 30 40 CEEB C=CCCN1CCC(Nc2ncccc2[N+](=O)[O-])CC1 521398553 NRMSZKHRAFSOJH-UHFFFAOYSA-N 276.340 2.442 30 40 CEEB N#Cc1ccc(OC2CN(C(=O)[C@@H]3C[C@@H]3C3CC3)C2)cc1 130289178 IUUGMVBDUFDEBY-HZPDHXFCSA-N 282.343 2.194 30 40 CEEB O=C(O[C@@H]1C=CCCCCC1)ON1C(=O)CCC1=O 222830010 IXECMLNTLPRCJD-SNVBAGLBSA-N 267.281 2.093 30 40 CEEB CCN1CCN(c2c(N)cc(C#N)n2C2CCCC2)CC1 225869669 GAJMNGMWZXRCMR-UHFFFAOYSA-N 287.411 2.199 30 40 CEEB Cn1c(NC(=O)C2(C#N)CCCCC2)nnc1C1CC1 585113364 UQABKWPRBHJDDH-UHFFFAOYSA-N 273.340 2.105 30 40 CEEB N#CCc1cccc(F)c1I 88611616 GWKBSXPUMKJOHP-UHFFFAOYSA-N 261.037 2.496 30 40 CEEB in-vitro C#CCSc1nnc(NC(=O)NC(C)(C)C)s1 4851432 HWABOFVXHIKSAF-UHFFFAOYSA-N 270.383 2.183 30 40 CEEB CCCCCCCCCN1CCS(=O)(=O)CC1 1557386 KZYFZNARLHZXGC-UHFFFAOYSA-N 261.431 2.467 30 40 CEEB CC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(N)=O 5631543 XONGFPHBBHQUHW-XBXARRHUSA-N 258.104 2.451 30 40 CEEB COc1cc(OC)c(NC(=O)CC#N)cc1Cl 19442358 JQWHUTYBFILMNA-UHFFFAOYSA-N 254.673 2.209 30 40 CEEB C=CCCn1ccn(-c2ccc(C)c(F)c2)c(=O)c1=O 1888879586 QJJUDLZGLYIYTQ-UHFFFAOYSA-N 274.295 2.023 30 40 CEEB C=CCCC(=O)N1CC[C@H](Oc2cc(C)nc(C)n2)C1 606440892 NQQCZVJOCNINOY-ZDUSSCGKSA-N 275.352 2.039 30 40 CEEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1nccs1 100005672 PZVOHVNJYQQHJI-RVDMUPIBSA-N 285.332 2.334 30 40 CEEB C[C@@](O)(COS(=O)(=O)c1ccccc1)c1ccccc1 8617017 CQFQRKRBWMERPF-OAHLLOKOSA-N 292.356 2.300 30 40 CEEB CN(C(=O)CO/N=C(/N)C1CCCC1)C1CCCCC1 47272663 XTVDEZAZWNVCND-UHFFFAOYSA-N 281.400 2.257 30 40 CEEB O=C1C=C/C(=N\Nc2ccc3c(c2)OCO3)c2cccnc21 12625368 XYBMYWKJBZWDGA-XDHOZWIPSA-N 293.282 2.379 30 40 CEEB COc1ccc(S(=O)(=O)OC)c(Cl)c1Cl 409116979 VWQXQDVNEJDMRG-UHFFFAOYSA-N 271.121 2.337 30 40 CEEB Cc1nc2n(n1)[C@@H](c1ccccn1)C1=C(C[C@H](C)CC1=O)N2 14164984 DHOZCICPLWWADQ-VFZGTOFNSA-N 295.346 2.250 30 40 CEEB N#Cc1csc(CNCCCNc2ncccn2)c1 83474521 BPJOZIADLXHCIO-UHFFFAOYSA-N 273.365 2.002 30 40 CEEB Cc1nnc(=O)[nH]c1N/N=C/c1ccc(C(C)(C)C)cc1 4749837 PCCQWJPHZMSLNV-CXUHLZMHSA-N 285.351 2.217 30 40 CEEB CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 6891167 XYYBIFHIRAZPSE-KMHUVPDISA-N 291.376 2.417 30 40 CEEB C#CCOc1ccccc1CNC(=O)N(C)C(C)C 95409948 AXDYLZYNWQGKNP-UHFFFAOYSA-N 260.337 2.248 30 40 CEEB CCN(CC)[C@@H](CNC(=O)C(C)(C)C#N)CC(C)C 71903963 ZUCFRRBQBSJLFV-CYBMUJFWSA-N 267.417 2.409 30 40 CEEB CSc1ncc(C(=O)N(C)CC#N)n1-c1ccccc1 95957764 NOTRJQCVXTZTFN-UHFFFAOYSA-N 286.360 2.190 30 40 CEEB C[C@@H](C#N)CN(C)C(=O)c1cn(C)c2ccccc12 49425084 QUVVOBKCVVFORP-NSHDSACASA-N 255.321 2.410 30 40 CEEB CC(C)c1nnc(CNc2ncc(C#N)cc2Cl)n1C 96502030 SCHHULQPEMQATP-UHFFFAOYSA-N 290.758 2.471 30 40 CEEB Cc1cc(C)c(C#N)c(N2CCC(n3cncn3)CC2)n1 96405627 XERNNUNKWZYGQU-UHFFFAOYSA-N 282.351 2.003 30 40 CEEB C=CCNCc1cc(-c2ccc(F)cc2)cn2nnnc12 19016081 IVEGIFNUKPZNEM-UHFFFAOYSA-N 283.310 2.206 30 40 CEEB CN1C(=O)c2ccccc2NC(=O)[C@@]12O[C@@H]2c1ccccc1 4995796 APLKWZASYUZSBL-RHSMWYFYSA-N 294.310 2.179 30 40 CEEB biogenic COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1C=CC(=O)C3 34827628 SLJDAVMWFVYEFI-IYOUNJFTSA-N 299.370 2.044 30 40 CEEB in-vitro O=C1c2ccccc2C(=O)N1CC#CCN1CCCCCC1 3623025 DFLMLAHVRYYRMV-UHFFFAOYSA-N 296.370 2.162 30 40 CEEB C/N=C(\SCc1ccccc1Cl)N1CCC(=O)N1 1395521 MVHGERWYRWSUAQ-OWBHPGMISA-N 283.784 2.296 30 40 CEEB C/C(CC/C(C)=N/[n+]1ccccc1)=N/[n+]1ccccc1 106460483 PCYCMJPWJQICJF-JRDMOELTSA-N 268.364 2.190 30 40 CEEB NC(=S)N/N=C\c1cc(Cl)sc1Cl 8603272 DGGYJLMVXMJHRJ-SGAXSIHGSA-N 254.167 2.222 30 40 CEEB C[C@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@H]1C[C@@H]2O[C@H]2C[C@H]1C 100062753 GRWFFFOEIHGUBG-LCUBDXMPSA-N 280.364 2.157 30 40 CEEB in-vitro CC1(C)CC(=O)C(=CNc2ccccc2C(N)=O)C(=O)C1 100945222 KMFCWQQMQYZSAY-UHFFFAOYSA-N 286.331 2.040 30 40 CEEB COc1ccc(/N=C2\NCCCS2)cc1OC 3228259 HMNSKRCSGMKWTN-UHFFFAOYSA-N 252.339 2.418 30 40 CEEB CCC[C@@H](C#N)NC(=O)c1ccn(-c2ccccc2)n1 69517372 FRELWYGMYPSUEJ-LBPRGKRZSA-N 268.320 2.294 30 40 CEEB CN/C(=N/[C@H]1COc2ccccc21)NCc1ccco1 195564033 IDWORTGWOWRZLZ-ZDUSSCGKSA-N 271.320 2.078 30 40 CEEB Cc1cc(F)cc(S(=O)(=O)/N=C(\O)c2ccccn2)c1 96466294 FDJSIPUFJQVCRB-UHFFFAOYSA-N 294.307 2.223 30 40 CEEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1cccc(F)c1 96532106 ZCUWFQAHHJHUCR-UHFFFAOYSA-N 296.348 2.412 30 40 CEEB CC(C)C[C@H](C#N)NC(=O)CSCc1ccncc1 69517047 IMNNTPJSGXYYCP-CYBMUJFWSA-N 277.393 2.369 30 40 CEEB NCCN/C(=N\c1ccccc1)Nc1ccccc1 5741935 SIRSVYUHMGUHPK-UHFFFAOYSA-N 254.337 2.335 30 40 CEEB N/C(S)=N/N=C\c1ccc(Br)cc1 12635762 HMOSVEOPAUPPHT-WZUFQYTHSA-N 258.144 2.028 30 40 CEEB CC(=O)/C=C(/C)Nc1cc(F)c([N+](=O)[O-])cc1N 100311532 FDEPKTCINJDAJO-UTCJRWHESA-N 253.233 2.221 30 40 CEEB CO[C@H]1C=CC[C@@](C#N)(c2ccccc2)C1(C#N)C#N 340768 WCBDLCSHSNTSSW-LSDHHAIUSA-N 263.300 2.456 30 40 CEEB C[C@@H]1C(=O)N(C[C@H](C#N)CCC#N)C(=O)N1c1ccccc1 22096307 PXTQBHDCCOXHFM-OLZOCXBDSA-N 296.330 2.287 30 40 CEEB N#CC1(C(=O)N2CCN(Cc3ccco3)CC2)CCCC1 41841671 LCXCDMBNTLJZBO-UHFFFAOYSA-N 287.363 2.008 30 40 CEEB N#Cc1cccc(OCCn2nc(-c3ccco3)oc2=O)c1 53650506 IAOAPXQMWDZNSQ-UHFFFAOYSA-N 297.270 2.047 30 40 CEEB C[C@H](NC(=O)CCCNC(=O)C1CC1)c1ccc(C#N)cc1 26132405 MPGXVBSPFPSBTC-LBPRGKRZSA-N 299.374 2.042 30 40 CEEB C=CCNC(=O)c1nc(-c2ccc(OC(C)C)cc2)no1 12323238 HFERWLRFEXXNQA-UHFFFAOYSA-N 287.319 2.440 30 40 CEEB C=CCn1c(C)nnc1SCc1cc(C)on1 39978571 ZCIMXVNKJOOWRK-UHFFFAOYSA-N 250.327 2.361 30 40 CEEB N#Cc1ccc(COC(=O)COc2ccc(C=O)cc2)cc1 7203287 IMFDJHNHVLGCIK-UHFFFAOYSA-N 295.294 2.493 30 40 CEEB N#Cc1cccc(NC(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1 7398014 FIHLHVXEFBUNBE-CYBMUJFWSA-N 297.358 2.288 30 40 CEEB C=CCOC(=O)CCCc1ccc2c(c1)CC(=O)N2 71857607 BUKVCOLRBRKIRH-UHFFFAOYSA-N 259.305 2.233 30 40 CEEB N#Cc1c[nH]c(C(=O)NC[C@H]2CCc3ccccc3N2)c1 84057181 RPSCQPBRBHVTIA-CYBMUJFWSA-N 280.331 2.043 30 40 CEEB C=C(Cl)COC(=O)CN1C(=O)CCOc2ccccc21 96997457 GMDLFIIGBSICOP-UHFFFAOYSA-N 295.722 2.098 30 40 CEEB N#Cc1cccc(C(=O)Nc2cnn(C(F)F)c2)c1 96999883 QZFKXNURIFFDSP-UHFFFAOYSA-N 262.219 2.402 30 40 CEEB C=CCc1cc(C(=O)N[C@H](C)COC)ccc1OC 408702517 HPQKWMACQKUJIE-LLVKDONJSA-N 263.337 2.188 30 40 CEEB CN(CCn1cccn1)c1cc(C#N)c2ccccc2n1 72290387 LTJCUUACRUDEHF-UHFFFAOYSA-N 277.331 2.439 30 40 CEEB COc1cc(C#N)ccc1O[C@H]1CCCN(C(C)C)C1=O 176859431 DAAYKLDQKNSTSU-AWEZNQCLSA-N 288.347 2.345 30 40 CEEB CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(C(N)=O)cc2)o1 20191104 LGUZVAIAZHDPPI-JYRVWZFOSA-N 296.282 2.362 30 40 CEEB CN(C)CC#CCNC(=O)c1ccc(C(C)(C)C)cc1 75164288 CPVIZRSTIUYZRR-UHFFFAOYSA-N 272.392 2.279 30 40 CEEB C=CCNC(=O)c1snnc1-c1ccc(C)cc1 225772675 JRXQBMPRCCZZIT-UHFFFAOYSA-N 259.334 2.429 30 40 CEEB COc1cccc(-n2nc(C#N)c(N3CCC(C)CC3)n2)c1 256046424 FUNHPAZDYYZATD-UHFFFAOYSA-N 297.362 2.384 30 40 CEEB CCN(CC)[C@@H](C)CNC(=O)Nc1ccc(C#N)cc1 31099319 LYALSKYNGWZKAI-LBPRGKRZSA-N 274.368 2.410 30 40 CEEB N#Cc1ccc(CS(=O)(=O)Nc2ncccc2F)cc1 95994113 NWJZLGQEEGPAGW-UHFFFAOYSA-N 291.307 2.034 30 40 CEEB C/C(=N\n1c(C)nc2ccccc2c1=O)c1ccncc1 548464 UKYUSVOTMPEXJO-YBFXNURJSA-N 278.315 2.372 30 40 CEEB C/C(=N/N1CCN(c2ccccn2)CC1)c1ccccc1O 6492651 LWSMIYVMNWJVDH-RGEXLXHISA-N 296.374 2.333 30 40 CEEB N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1O 3232570 RLMZZJPHBFUHHE-UHFFFAOYSA-N 296.282 2.059 30 40 CEEB Cc1nc2n(n1)[C@@H](c1ccncc1)C1=C(C[C@H](C)CC1=O)N2 22608076 WISSPHJRDQQSNR-VFZGTOFNSA-N 295.346 2.250 30 40 CEEB CC(C)CCC(=O)[C@@H](C#N)C(=O)NCc1ccccc1 48540730 BKLBOKRFSSQDQG-CQSZACIVSA-N 272.348 2.448 30 40 CEEB N#Cc1ccc(NCC(=O)Nc2ccc3c(c2)OCO3)cc1 9217738 GSTRNQIJLGZNJA-UHFFFAOYSA-N 295.298 2.338 30 40 CEEB CC(C)Cn1cc(/C(O)=N/S(=O)(=O)C2CCCC2)cn1 97081466 ZWOGJEWHEIYCDK-UHFFFAOYSA-N 299.396 2.116 30 40 CEEB N#CC1(C(=O)N2CCC[C@H](CCC(=O)O)C2)CCCC1 97045119 QXFXBJGBWUURSI-GFCCVEGCSA-N 278.352 2.174 30 40 CEEB N#CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1 19911463 NWPWYUZMJZEPLM-UHFFFAOYSA-N 269.270 2.351 30 40 CEEB N#Cc1ccc(CN2CCc3ccccc3[C@H]2C(N)=O)cc1 69632684 QSYUBQQKMQDHNT-KRWDZBQOSA-N 291.354 2.143 30 40 CEEB CCOc1ccc(C(=O)C[n+]2ccccc2)cc1[N+](=O)[O-] 18191529 UVODAGWJLYATNK-UHFFFAOYSA-N 287.295 2.164 30 40 CEEB N#Cc1ccc(OCCSc2nnc(N)s2)cc1 8747738 RDVFWWGAVKUJPX-UHFFFAOYSA-N 278.362 2.163 30 40 CEEB C=CCOC1CCN(C(=O)CCc2nccs2)CC1 84638167 OQWCWLYSGOAWNB-UHFFFAOYSA-N 280.393 2.269 30 40 CEEB C=C(C)COCCNC(=O)Nc1cnn(C(C)C)c1 89894055 KCABVXPRDUAYBL-UHFFFAOYSA-N 266.345 2.178 30 40 CEEB Cc1nc(N2CCC[C@H](CCO)CC2)ccc1C#N 517115162 AYWSVDGYOSVTQQ-ZDUSSCGKSA-N 259.353 2.251 30 40 CEEB N#Cc1ccc(C(=O)N[C@H]2CCCc3ncncc32)cc1 72242504 PYBOLUQDZFREJP-HNNXBMFYSA-N 278.315 2.156 30 40 CEEB CCCCCCCCOC(=O)CCC(=O)C(=O)O 299817313 SZEOIQZPNSBRJC-UHFFFAOYSA-N 258.314 2.324 30 40 CEEB in-vitro C=C(C)C(=O)N1c2ccc(OC)cc2C[C@@H]1C(=O)OCC 5759620 XQYWHBBNUHKIJY-CQSZACIVSA-N 289.331 2.092 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC1=NC(=O)CS1)C2 12694990 SIEAACZXISTASO-OBSMFSOZSA-N 265.382 2.408 30 40 CEEB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccccc2C#N)C1 7310357 UMZHFAXGUVGLCM-VXGBXAGGSA-N 278.377 2.225 30 40 CEEB N#CC1(c2ccccc2)CCN(Cc2nnco2)CC1 1848602273 XJAYOCSMSKHCRM-UHFFFAOYSA-N 268.320 2.127 30 40 CEEB Cc1csc(C2=C(N)N(c3cccc(F)c3)CC2=O)n1 13690369 MAUBUXDZCJLHHB-UHFFFAOYSA-N 289.335 2.307 30 40 CEEB Cn1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)n1 76431 QOXBAHYRWRPWLY-UHFFFAOYSA-N 272.333 2.094 30 40 CEEB C=CCNc1ncnc2c1cnn2-c1ccc(OC)cc1 1809746 NGJWODCXMUHRGF-UHFFFAOYSA-N 281.319 2.422 30 40 CEEB C[C@@H](N/N=C(\S)N1CCCC1)c1ccccn1 8659471 ZCDWZDMHBQILLA-SNVBAGLBSA-N 250.371 2.029 30 40 CEEB N#CCC[C@H](C#N)Cn1nc(-c2ccc(F)cc2)ccc1=O 58282006 IWHHKIHFEMDKLD-GFCCVEGCSA-N 296.305 2.493 30 40 CEEB N#Cc1c[nH]c(-c2nc(-c3ccc4c(c3)OCO4)no2)c1 95407106 YISMWFRJFNPORZ-UHFFFAOYSA-N 280.243 2.332 30 40 CEEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)C)C2 100735711 VYQNSMBYUGCTBM-LALPHHSUSA-N 254.394 2.451 30 40 CEEB Cc1cccc([C@H]2CC(=O)C=C(Nc3nonc3N)C2)c1 100903284 WLFOQZQSZQKJPR-LLVKDONJSA-N 284.319 2.403 30 40 CEEB COC(C/N=C/c1cccc(Br)c1)OC 100285586 YSHLGZYOYSZWIS-NTUHNPAUSA-N 272.142 2.487 30 40 CEEB in-vitro C[C@H]1CCC[C@@H](C)N1N[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100988705 CUUTVEXDJZAFRI-SBAZHLFBSA-N 251.374 2.383 30 40 CEEB CCCCS(=O)(=O)N[C@@H](C)c1ccc(C#N)cc1 49078187 CBSRFEYGNQHUJJ-NSHDSACASA-N 266.366 2.339 30 40 CEEB CC[C@H](C#N)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 95982267 MKECNRYRHQGCQS-MRVPVSSYSA-N 267.672 2.280 30 40 CEEB C=CCc1cc(C=O)cc(Br)c1OCC(=O)O 408860012 XEKDYMXHWIBFEH-UHFFFAOYSA-N 299.120 2.454 30 40 CEEB Cn1cc([C@H]2CCCN2C(=O)c2cccc(C#N)c2)cn1 69702170 JHBUCVOWEKHQLD-OAHLLOKOSA-N 280.331 2.269 30 40 CEEB CN(C)CCN(C)CCC(=O)/C=C/c1ccccc1 19365158 YBIAHEWOHLDHDX-MDZDMXLPSA-N 260.381 2.152 30 40 CEEB Cc1nc2nc(-c3ccccc3)nn2c(O)c1CCC#N 9936199 PAJWMBJTILIOLR-UHFFFAOYSA-N 279.303 2.262 30 40 CEEB COCCN(CC(F)F)c1ccc(C#N)cc1[N+](=O)[O-] 79089731 LLWSUSTZXNZLCA-UHFFFAOYSA-N 285.250 2.184 30 40 CEEB Cc1ccc(C[C@@H](C)N(C)S(=O)(=O)CCCC#N)cc1 71915793 HQBQWRVWGZQWJT-CQSZACIVSA-N 294.420 2.491 30 40 CEEB COc1ccc(C(=O)O/N=C2/C=CC(=O)C=C2C)cc1 3106644 BCKXUHAMGVNPNF-PEZBUJJGSA-N 271.272 2.293 30 40 CEEB NS(=O)(=O)c1ccc(/N=C\c2ccc(F)cc2)cc1 18102137 BKZPDMSMFWCHPI-SXGWCWSVSA-N 278.308 2.224 30 40 CEEB CCOc1ccc(Cl)cc1CC/N=C(/N)N(C)C 158332779 ZSZBANJMANDHKM-UHFFFAOYSA-N 269.776 2.158 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)N=C1S 8048467 BVIPBUYSOPOCSU-XFXZXTDPSA-N 274.345 2.350 30 40 CEEB N#Cc1ccc(S(=O)(=O)Nc2cccc3c[nH]nc23)cc1 24425343 GXLIWEHCBMHJGF-UHFFFAOYSA-N 298.327 2.235 30 40 CEEB C#C[C@](C)(CC)NS(=O)(=O)c1ccc(OCC)c(C)c1 4722295 JTMIVTMHNBGIKG-OAHLLOKOSA-N 295.404 2.474 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccc(F)c1 147689 RQSTVRQHOITGSL-ZDUSSCGKSA-N 272.283 2.295 30 40 CEEB CCCN(CC#N)CC(=O)NCc1cccc(Cl)c1 103203671 RJMCKZIMXVGBPW-UHFFFAOYSA-N 279.771 2.192 30 40 CEEB CC[C@@H](C)/N=C(/N)NCc1ccccc1-n1cccn1 58185379 FXZKQWXUFKFWDM-GFCCVEGCSA-N 271.368 2.075 30 40 CEEB C=CCS(=O)(=O)c1ccc(Br)cc1 9614833 IKNDXXAOAZRRJV-UHFFFAOYSA-N 261.140 2.409 30 40 CEEB N#Cc1ccccc1Cn1cnc2ccsc2c1=O 58406139 SKIRGJNJTHRBAP-UHFFFAOYSA-N 267.313 2.378 30 40 CEEB CCCNC(=O)c1c(/N=C/c2ccccc2F)cnn1C 101604002 JWUOVDHBWFATNI-GIJQJNRQSA-N 288.326 2.450 30 40 CEEB Cc1cc(C)c(C/C(O)=N/S(C)(=O)=O)c(C)c1 97104122 VQYRHJYQMATAHD-UHFFFAOYSA-N 255.339 2.070 30 40 CEEB CC(C)(C)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1 66526985 VAGIPFRGGKSQCP-UHFFFAOYSA-N 286.379 2.084 30 40 CEEB N#C[C@H](C(=O)CN1CCCCCCC1=O)c1ccccn1 78442067 ILPIZYPLTAYUBS-ZDUSSCGKSA-N 285.347 2.051 30 40 CEEB CC(C)CCc1c(N)cc(C#N)n1CC(=O)N1CCCC1 225857790 MXJXBOAXAWVZIW-UHFFFAOYSA-N 288.395 2.153 30 40 CEEB CN(CCNC(=O)c1ccc(C#N)cc1)Cc1ccccc1 53348982 YMUGOAUDWIAQBS-UHFFFAOYSA-N 293.370 2.420 30 40 CEEB CCc1ncsc1C(=O)OCC1(C#N)CCOCC1 97056724 QPVQXQRWYAXDOB-UHFFFAOYSA-N 280.349 2.183 30 40 CEEB N#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@]1(C#N)N2N 19169511 DJHOEOZXGCGNIG-BYNSBNAKSA-N 258.369 2.471 30 40 CEEB N#CCSc1nnc([C@@H]2COc3ccccc3O2)o1 5860565 RVNNBMXADLUXBT-JTQLQIEISA-N 275.289 2.198 30 40 CEEB COc1cc(CNc2ccc(C#N)cn2)ccc1O 40083166 QEPQVCMDOSJOPY-UHFFFAOYSA-N 255.277 2.280 30 40 CEEB C#CCNC(=O)c1cc2c(F)cc(Br)cc2[nH]1 53760324 WDAAJJQCPIBVOI-UHFFFAOYSA-N 295.111 2.433 30 40 CEEB CN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2F)c[nH]1 3069939 KEFWYNPXFNLIHC-GIJQJNRQSA-N 287.294 2.115 30 40 CEEB CC(=O)[C@@H](C)/C(C)=N\CC/N=C(\C)[C@@H](C)C(C)=O 104219612 APBXBAKAIRYGNE-JXKCYCMLSA-N 252.358 2.358 30 40 CEEB C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C(/N)C1CCCC1 58392123 DUWTUINESSIIHU-DGCLKSJQSA-N 281.400 2.160 30 40 CEEB O=C1C(=CNc2ccccn2)C(=O)c2ccccc21 2543586 VXMVJEJVTLPXJF-UHFFFAOYSA-N 250.257 2.457 30 40 CEEB Cc1cc(N2CCN([C@@H](C)CC#N)CC2)nc(C(C)C)n1 47265424 MPHXGTCFITVCBS-AWEZNQCLSA-N 287.411 2.333 30 40 CEEB N#Cc1ccc(OCCOc2ccccc2C(N)=O)cc1 12784770 PPACWZIRAKUPHG-UHFFFAOYSA-N 282.299 2.115 30 40 CEEB O=C(O)c1ccc(N/N=C/c2cccc(O)c2O)cc1 13350898 GMVIIQYMCVNUOS-OVCLIPMQSA-N 272.260 2.242 30 40 CEEB C[C@@H]1CCC=C2C(=O)C[C@@H](O)[C@@H](C(C)(C)O)[C@]21C 13335526 DBDGFZLAYDIKSV-JWFUOXDNSA-N 252.354 2.070 30 40 CEEB biogenic,in-vitro COc1ccc(-c2nc(C(=O)OCC#N)cs2)cc1 8004536 IUGDMVIPUKTPQD-UHFFFAOYSA-N 274.301 2.499 30 40 CEEB C#CCCN1CCN([C@H](C)c2nc(CCCC)no2)CC1 95446706 JHQLAGZFMPOBNX-CQSZACIVSA-N 290.411 2.114 30 40 CEEB CC1([C@@H]2CCCN(Cc3ccc(C#N)o3)C2)OCCO1 97108686 WQQVFGJVBJTXSA-GFCCVEGCSA-N 276.336 2.126 30 40 CEEB C=CC/N=C(/NCCC)NCc1ccc(Cl)nc1 75611928 OAQVIUYGZKMQHI-UHFFFAOYSA-N 266.776 2.366 30 40 CEEB Cc1ccc(C)c(N2CCN(c3cnc(C#N)cn3)CC2)c1 127510505 DHQNXWMGWYKFRV-UHFFFAOYSA-N 293.374 2.292 30 40 CEEB COC(=O)N1CC[C@@H](Nc2c(F)cc(C#N)cc2F)C1 78406343 IOCOZIUSKKSHDC-SECBINFHSA-N 281.262 2.089 30 40 CEEB C#CCNC(=O)N1CCSC2(CCCCC2)C1 79941388 DBMIRLJQGQUMTB-UHFFFAOYSA-N 252.383 2.081 30 40 CEEB CC(C)(C)OC(=O)NCC(=O)Nc1cccc(C#N)c1 49375869 YFQHSJFJKDCZIZ-UHFFFAOYSA-N 275.308 2.021 30 40 CEEB C[C@H]1CCC[C@@H](CO)N1Cc1ccc(F)c(C#N)c1 96499929 AUBWMVDGHZTKAM-FZMZJTMJSA-N 262.328 2.433 30 40 CEEB COc1ccccc1-n1nc(C#N)c(N2CCCCC2)n1 256046722 HQPXYWLJBLXRQG-UHFFFAOYSA-N 283.335 2.138 30 40 CEEB C#CCN(C)C(=O)c1c(-c2cccs2)noc1[C@H](C)O 253400781 LUTVSTMOHBUHTQ-VIFPVBQESA-N 290.344 2.162 30 40 CEEB biogenic,in-vitro C/C(=N\OC(=O)c1ccc(F)cc1)c1cnccn1 12350623 QRTNFMLGOHCFQO-RQZCQDPDSA-N 259.240 2.197 30 40 CEEB O=S1(=O)CC[C@H](/N=C/c2cccc3ccccc23)C1 16742096 ZUQMRWMUMPQKKI-KNGSKEOJSA-N 273.357 2.446 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN1CCc2sccc2C1 21419003 KXGCHVJTFVXZPV-HNNXBMFYSA-N 291.420 2.161 30 40 CEEB COc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 30294 POLFPZONPYIECP-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB CN(CCC#N)Cc1cc2c(cc1OC(F)F)OCO2 78876500 IRWQAPYIKXVSKM-UHFFFAOYSA-N 284.262 2.362 30 40 CEEB N#CCC[C@@H](C#N)Cn1ncnc1-c1cccc(C#N)c1 78938988 DUBWAGISEOOYSD-ZDUSSCGKSA-N 276.303 2.260 30 40 CEEB N#C[C@@H](C(=O)c1ccccc1)c1nnc2n1CCCCC2 35426726 ARROFUOLXIKLSU-ZDUSSCGKSA-N 280.331 2.495 30 40 CEEB N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(C2CC2)c1=O 3298745 SIJZAEXRXMJTII-UHFFFAOYSA-N 298.273 2.131 30 40 CEEB CC(C)=CC(=O)OCC(=O)Nc1ccccc1C#N 3309319 FKNRSQURNBHRCV-UHFFFAOYSA-N 258.277 2.006 30 40 CEEB COc1ccc2c(c1)CCC[C@@H]2C/C(O)=N/S(C)(=O)=O 49003977 HVWBZNMXIITXTG-LLVKDONJSA-N 297.376 2.421 30 40 CEEB COc1ccc(O[C@@H](C)c2ccc(C#N)c(=O)[nH]2)cc1 4002693 ZEQMPMDPZRPOEP-JTQLQIEISA-N 270.288 2.395 30 40 CEEB N#CC1(NC(=O)Cc2c[nH]c3cc(F)ccc23)CCC1 65593411 DOZYYSOUTWXUHE-UHFFFAOYSA-N 271.295 2.412 30 40 CEEB Cc1nsc(N)c1C(=O)OCc1ccc(C#N)cc1 6586142 CSSQCSCRMBRMEZ-UHFFFAOYSA-N 273.317 2.262 30 40 CEEB N#CCCCS(=O)(=O)N[C@H]1C[C@H]1C1CCCCC1 96428343 IPIJSXODJZFTKM-STQMWFEESA-N 270.398 2.178 30 40 CEEB CCOC(=O)[C@H](C#N)C(=O)c1ccc(Cl)cc1 7986552 ULJPFNOQIKMRPK-SNVBAGLBSA-N 251.669 2.226 30 40 CEEB C[C@@H](NCc1cccc(C#N)c1)[C@@H](C)n1cccn1 69372090 KZZSZILPBQBAAQ-CHWSQXEVSA-N 254.337 2.494 30 40 CEEB N#Cc1ccccc1O[C@@H]1CCN(CC(F)(F)F)C1=O 69777793 TYMYNBOGMDUCGZ-LLVKDONJSA-N 284.237 2.100 30 40 CEEB Cc1cc(=O)[nH]c(N/N=C/c2ccc3sc(C)nc3c2)n1 9086622 KNFQWTYHBBNYPI-VIZOYTHASA-N 299.359 2.442 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccc(SC)cc2)C1=O 409139426 AHJYLKDQHJLMDA-FMIVXFBMSA-N 274.345 2.487 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1cc(COC)ncn1 93318895 JFQRWUBZNCOSEK-UHFFFAOYSA-N 264.329 2.053 30 40 CEEB N#C[C@H]1CC[C@H](OC(=O)c2ccn3cncc3c2)C1 97231075 UANNTSJJWBFCPA-GWCFXTLKSA-N 255.277 2.183 30 40 CEEB COc1cc(C(=O)Nc2cc(Cl)ccc2C#N)on1 90609963 GYBRHQBBFNUXQX-UHFFFAOYSA-N 277.667 2.461 30 40 CEEB CCOC(=O)/C(=C\c1ccc(N(C)C)cc1)C(C)=O 5723022 NLGMBMUCXZOFCZ-UVTDQMKNSA-N 261.321 2.288 30 40 CEEB N#CCN/C=C\C(=O)c1ccc(Br)cc1 16400606 CJPDOMLNTXGLLB-ALCCZGGFSA-N 265.110 2.259 30 40 CEEB Cc1ccc(/C=N/N2CCN(c3ccccn3)CC2)o1 100573167 LSUJUZQJFQYXLK-SFQUDFHCSA-N 270.336 2.139 30 40 CEEB N#CCNC(=O)CCc1cc(Br)cs1 78656065 HQDHEBBUTCDOFJ-UHFFFAOYSA-N 273.155 2.083 30 40 CEEB C[C@@H]1CN(C(=O)C(C)(C)c2cccc(C#N)c2)C[C@@H]1N(C)C 84714248 WMTXUCCGLAOENM-CJNGLKHVSA-N 299.418 2.244 30 40 CEEB C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC(=O)OC[C@]3(C)C[C@@H]12 4983291 GKYRUDQNQRLJRF-CDIFYPATSA-N 264.321 2.084 30 40 CEEB C=CCNC(=S)Nc1cc(OC)ccc1OC 6274934 VPGYDEUSWBPASZ-UHFFFAOYSA-N 252.339 2.176 30 40 CEEB Cc1ccc(/C=N/N2C(=O)CSC2=S)s1 6924054 CEEAAOZFWORCFP-ONNFQVAWSA-N 256.377 2.251 30 40 CEEB C[C@@H](CC#N)NC(=O)c1sccc1OC(F)F 95350970 OJVVGFBCSVJSDB-LURJTMIESA-N 260.265 2.381 30 40 CEEB Cc1nc(N2CCOCC2)c(C#N)c(C)c1Br 20386696 XNXZOAONJITEFN-UHFFFAOYSA-N 296.168 2.169 30 40 CEEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1nccs1 29753795 GWXWAAPIYKTYAN-VIFPVBQESA-N 273.317 2.421 30 40 CEEB N#Cc1c(F)cccc1N1CCC(NC(=O)C2CC2)CC1 48290247 MUYLPEBAMGEMIU-UHFFFAOYSA-N 287.338 2.192 30 40 CEEB C#Cc1cccc(NC(=O)CNC(=O)c2ccccc2F)c1 71826127 NYQRRHOIYBSTAR-UHFFFAOYSA-N 296.301 2.176 30 40 CEEB C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCCSCC1 71827044 VUHRBZYROOJHOA-GFCCVEGCSA-N 290.388 2.291 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)CNc1ccccc1C(C)=O 88522744 QFUDFMRXVYKUAD-LBPRGKRZSA-N 287.363 2.309 30 40 CEEB C=CCOc1ccc(CN2CC[C@H](C(N)=O)C2)cc1Cl 97032515 LWTJUTZYFLJKQM-LBPRGKRZSA-N 294.782 2.212 30 40 CEEB CCOC[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)CC 218021828 QFYHMZXVQMCWOH-ILXRZTDVSA-N 293.388 2.134 30 40 CEEB C=CCNC(=O)[C@H](C)Cn1nc(C(F)(F)F)cc1C 28234339 HIHLTCYYTAGWBN-MRVPVSSYSA-N 275.274 2.149 30 40 CEEB COc1cc(N2CCCCC2)ccc1/C=N/n1cnnc1 409248032 JPMLDXVYHMWQQA-VCHYOVAHSA-N 285.351 2.159 30 40 CEEB O=C[C@H]1[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 218042790 SVWDQIOLCNLHNF-ARFHVFGLSA-N 286.352 2.441 30 40 CEEB CN(C)C(=O)OCCOc1cccc(Cl)c1C#N 97098635 RSBACTALTJHBHF-UHFFFAOYSA-N 268.700 2.289 30 40 CEEB C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccs1 96056512 UFTLIIBWPGYBKV-ZIAGYGMSSA-N 276.405 2.499 30 40 CEEB CC(C)(C)OC[C@H](O)CN1CCCC(C)(C)[C@@H]1C#N 390835381 MDNWYMUNFHENHW-OLZOCXBDSA-N 268.401 2.177 30 40 CEEB Cc1ncccc1C(=O)Nc1cc(C#N)ccc1O 95443679 VDVMZYTXPBLYSK-UHFFFAOYSA-N 253.261 2.220 30 40 CEEB C=CCNc1nc(NC(C)C)nc(N2CCCCC2)n1 5000670 MQVQGVRDPUVHQX-UHFFFAOYSA-N 276.388 2.280 30 40 CEEB CC1=C[C@@H](C)[C@H](COC(=O)C[N+]2(C)CCOCC2)[C@@H](C)C1 4184524 IQEPDWNNDXWUOP-PMPSAXMXSA-N 296.431 2.245 30 40 CEEB C#CCOC(=O)c1cc(C(C)C)nc2c1c(C)nn2C 44216392 QCHDVKQTOFTFKQ-UHFFFAOYSA-N 271.320 2.190 30 40 CEEB C[C@@H](NCCOc1cccc(C#N)c1)[C@@H]1CCCO1 97111532 MPDGKIXQPHIBTH-DOMZBBRYSA-N 260.337 2.094 30 40 CEEB N#Cc1cccnc1NC[C@H](O)c1ccccc1F 58311458 YIGOBSCMXKLYHL-ZDUSSCGKSA-N 257.268 2.238 30 40 CEEB CCn1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cn1 49274831 LPVPPYLGGJSKKB-VMPITWQZSA-N 270.288 2.497 30 40 CEEB N#Cc1ccc(N2CCN3CCCC[C@@H]3C2)c(F)c1 83420591 WQJOMPOBLPRQCS-CYBMUJFWSA-N 259.328 2.372 30 40 CEEB C#Cc1cccc(NC(=O)N[C@H](CO)[C@H](C)CC)c1 71921452 AQDUQRSPZADFCE-BXUZGUMPSA-N 260.337 2.196 30 40 CEEB C=CCN1CCN(Cc2cnc(Cl)s2)CC1 20367021 ALWBDIDUWDYQDZ-UHFFFAOYSA-N 257.790 2.100 30 40 CEEB CCc1cnc(COC(=O)c2ccc(C#N)cn2)s1 97372066 FDEJFQCQQZMFIY-UHFFFAOYSA-N 273.317 2.329 30 40 CEEB CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(C)=O 96193645 HNSMZNSHQSOIQN-GHXNOFRVSA-N 289.287 2.327 30 40 CEEB Cc1nn(C)cc1C1=NN(C)[C@H](c2cccc(C#N)c2)C1 44978547 RYEPLONUFPDIBY-INIZCTEOSA-N 279.347 2.381 30 40 CEEB N#Cc1ccc(N2CCN(Cc3cccs3)CC2)nc1 58391572 NJKBYDUFSHNUIS-UHFFFAOYSA-N 284.388 2.337 30 40 CEEB Cc1ccc(/C=N/Nc2nc(=O)c(C(C)(C)C)n[nH]2)cc1 6382552 PEYSKBLRJUVQDL-CXUHLZMHSA-N 285.351 2.217 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cccs1)C31CC1 100482506 SUBXVCSFGGVOCV-QJJNQKPTSA-N 298.367 2.279 30 40 CEEB CN(CCCNC(=O)c1cccc(C#N)c1)CC(F)(F)F 40534144 IUQDGVCQJXDELZ-UHFFFAOYSA-N 299.296 2.172 30 40 CEEB C=C(C)CN1CCN(Cc2cn3ccccc3n2)CC1 54614313 DOWCLSWDUSIEEP-UHFFFAOYSA-N 270.380 2.028 30 40 CEEB C[C@H]1CN(CCCOc2ccc(C#N)cc2)CCO1 34673977 NPMRRYMHXSLTGQ-ZDUSSCGKSA-N 260.337 2.048 30 40 CEEB C/C(=N\OCC(=O)O)c1ccc(Br)s1 12504755 FXIPDCZHJVTWHX-BJMVGYQFSA-N 278.127 2.336 30 40 CEEB Cc1nnc(N2CCOc3ccccc3C2)c(C#N)c1C 58003396 GLXYYGHSFFICSX-UHFFFAOYSA-N 280.331 2.364 30 40 CEEB C[C@H]1C[C@@H]2O[C@H]2C[C@@H]1COC[C@@H]1CC[C@H]2O[C@@H]2C1 100250469 WQMIMIXFXIXJCD-QGZVCZDXSA-N 252.354 2.384 30 40 CEEB C[C@@H]1CCCN(C(=O)CN(C)Cc2ccc(C#N)cc2)C1 46528135 FJHIEPIEJZBNLC-CQSZACIVSA-N 285.391 2.249 30 40 CEEB C[C@@H]1COC[C@@H](C)N1C(=O)/C=C/c1cccc(C#N)c1 104132137 RHQKBTDDUJLCCJ-AMRKSYTLSA-N 270.332 2.207 30 40 CEEB O=C(O)COc1cccc(C(=O)/C=C/c2cccnc2)c1 7621579 SRSMAMVJXDGYSD-VOTSOKGWSA-N 283.283 2.441 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc(C)c3cn[nH]c23)CC1 69047008 RDRAQNOTKLPXGL-UHFFFAOYSA-N 296.374 2.155 30 40 CEEB C[C@](C#N)(NC(=O)CN1CC[C@H](c2ccccc2)C1)C1CC1 69655654 MMVDZPGYUYUCOQ-MAUKXSAKSA-N 297.402 2.284 30 40 CEEB CN(C)/C=N/c1cc(Cl)ccc1N1CCOCC1 8654420 DGCQPSKYYRJSOO-XNTDXEJSSA-N 267.760 2.398 30 40 CEEB N#Cc1cc(Cl)ccc1COc1coc(CO)cc1=O 194650570 YXPMQPOADJHKKE-UHFFFAOYSA-N 291.690 2.236 30 40 CEEB N#C[C@@H]1C(O)=NC(=S)[C@H](C(N)=S)[C@H]1c1ccccc1 95117528 PABMVGMUHVRABR-GUBZILKMSA-N 289.385 2.110 30 40 CEEB Cc1ccc(C=Nc2ccc(S(N)(=O)=O)cc2)cc1 253618240 SOHFVFXITPDEDK-UHFFFAOYSA-N 274.345 2.393 30 40 CEEB Cc1nn(-c2cc(Cl)ccc2F)c(N)c1C#N 604941618 ZZFDFGZVZZAJRV-UHFFFAOYSA-N 250.664 2.427 30 40 CEEB CN(CC#N)C(=O)C1(c2ccc(Br)cc2)CC1 60294443 RNNLPQJNVAEQIU-UHFFFAOYSA-N 293.164 2.463 30 40 CEEB C#CCOc1ccc(C(=O)O[C@@H](C)c2nnc(C)o2)cc1 76090359 NJKXROAQWMWMAM-JTQLQIEISA-N 286.287 2.308 30 40 CEEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(O)cc1 37506 LPPUJSYFZQMUMI-QGMBQPNBSA-N 281.319 2.273 30 40 CEEB N#Cc1cc2c(cc1Cl)Sc1nccn1S2(=O)=O 5991256 YLSUVYSBUWYBGM-UHFFFAOYSA-N 297.748 2.110 30 40 CEEB CCc1nnc(S)n1/N=C/c1ccccc1OC 5547803 CFWAYCZZVXRDSI-MDWZMJQESA-N 262.338 2.020 30 40 CEEB N#Cc1ccc(CCC(=O)N2Cc3cccnc3C2)cc1 560449879 DHAHLMVLXMCVQG-UHFFFAOYSA-N 277.327 2.428 30 40 CEEB COc1ccc(C(=O)[C@H](C#N)C(=O)N2CCCCC2)cc1 103502417 CDPRRUSRDBFWJC-AWEZNQCLSA-N 286.331 2.030 30 40 CEEB CCCC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@H]2C 100720776 FYGYKMDOIGZNQO-HTTKSJEASA-N 286.335 2.479 30 40 CEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(F)cc1 20503768 IGOMPPPXOPUFCJ-YQQAZPJKSA-N 272.367 2.259 30 40 CEEB biogenic,in-vitro C=CCN/C(=N/Cc1ccc(OC)cc1)NCC1CC1 95397043 BGYVZNNIOYVQRA-UHFFFAOYSA-N 273.380 2.326 30 40 CEEB Cc1cc(C)nc(N/C=C2/C(=O)Oc3ccccc3C2=O)n1 101509267 IXFLIPOSFXOYQO-XYOKQWHBSA-N 295.298 2.191 30 40 CEEB CCOC(=O)/C(=N/Nc1ccccc1)C(=O)C(F)(F)F 100206516 HIVZWGFKJDAQNI-RQZCQDPDSA-N 288.225 2.149 30 40 CEEB Cc1ccc(N/N=C/c2c(O)cc(C)oc2=O)cc1 4084673 FJUQGJTYCQSRPV-OVCLIPMQSA-N 258.277 2.408 30 40 CEEB COc1cc(N[C@H]2CCCN([C@@H](C)C#N)C2)cc(OC)c1 97371885 FIAFCOSQZYONLN-STQMWFEESA-N 289.379 2.492 30 40 CEEB N#Cc1ccc(N2CC[C@H](CCO)C2)cc1Cl 89769714 SPTXBYVAFXNZMW-SNVBAGLBSA-N 250.729 2.420 30 40 CEEB Cc1cc(/C(O)=N/S(C)(=O)=O)cc(C)c1OC(F)F 78665016 SORDTYDTSAYZOI-UHFFFAOYSA-N 293.291 2.169 30 40 CEEB C=CCNC(=S)NC[C@H]1C[C@H](CCC(C)C)C(=O)O1 199405788 XRVXFVFCBFBZFF-NWDGAFQWSA-N 284.425 2.004 30 40 CEEB CCOc1cc(/C=C2\C(=O)ON=C2C)cc([N+](=O)[O-])c1O 96193667 DMARCXZMJKGJRT-WTKPLQERSA-N 292.247 2.015 30 40 CEEB C=CCCNc1ccc(OCC(=O)N(C)C)cc1F 95400244 GZCIWKZCOGIBJV-UHFFFAOYSA-N 266.316 2.281 30 40 CEEB COc1ccc(-c2nc(SC)[nH]c(=O)c2C#N)cc1 16217358 KMDPRYSSYDGWJW-UHFFFAOYSA-N 273.317 2.039 30 40 CEEB CSc1nc2ccc(NC(=O)/C=N/O)cc2s1 17125673 YQVDYHUNEMZMHA-VZUCSPMQSA-N 267.335 2.417 30 40 CEEB N#Cc1ccc(CN2CCN(C3CCC3)CC2)c(F)c1 265063040 ZHVCNVTXSFTUPX-UHFFFAOYSA-N 273.355 2.367 30 40 CEEB CC(C)(C)C(=O)N[C@H]1CCCN(c2cccnc2C#N)C1 2298036519 WBMLOSLXLPPQBZ-LBPRGKRZSA-N 286.379 2.084 30 40 CEEB N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCCC3)c2c1 40284645 ZWIDBPNBHUYBFK-OAHLLOKOSA-N 299.330 2.292 30 40 CEEB [O-]/[N+](=C\c1ccco1)C/C(=N/O)c1cccs1 435919 QTGGXZJWHRRVRK-NDFWULPDSA-N 250.279 2.149 30 40 CEEB CN(C)C(=O)[C@@H](Nc1ccc(C#N)cn1)c1ccccc1 53581421 ITHVOHVVWIPKAH-HNNXBMFYSA-N 280.331 2.195 30 40 CEEB CN(C)CC#CCN1CCC[C@]2(CCOC(C)(C)C2)C1 3155525 FNHNVWBVDVWANA-QGZVFWFLSA-N 278.440 2.223 30 40 CEEB CCCCCCCCNC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102206206 HREJOFFRDMHQKV-FQUUOJAGSA-N 295.379 2.117 30 40 CEEB C[C@H](C#N)Sc1nc2sc3c(c2c(=O)n1C)CCC3 3373658 NEWGLUBQIRZCAA-SSDOTTSWSA-N 291.401 2.488 30 40 CEEB COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1 18222565 YFTUJKJUAAPGQQ-UHFFFAOYSA-N 294.358 2.199 30 40 CEEB Nc1ccc2c(n1)NCC/C2=N\Nc1ccc(F)cc1 35977091 ZQQJZMGOQYAXPT-UDWIEESQSA-N 271.299 2.435 30 40 CEEB COc1cc(I)ccc1C#N 45957467 JIICJFZGXGZQNE-UHFFFAOYSA-N 259.046 2.171 30 40 CEEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)NO)o1 226290020 SNWSMRGOGYLQPK-UHFFFAOYSA-N 262.221 2.282 30 40 CEEB CN1CCN(C(=O)c2cccc(C#N)c2)Cc2cccnc21 96198796 FBQLLJSXHHYVDE-UHFFFAOYSA-N 292.342 2.045 30 40 CEEB C=CCN1CCN(Cc2cccnc2)Cc2cccnc21 96060954 FULFMFDYLSGLKQ-UHFFFAOYSA-N 280.375 2.485 30 40 CEEB COc1ccccc1-c1n[nH]c(/N=C(\O)[C@@H]2CCOC2)n1 66915596 JNOHSBSOXBYUFJ-SECBINFHSA-N 288.307 2.105 30 40 CEEB CC#CCCCCN1CCN(C(=O)c2ccncc2)CC1 95945457 VYGYQXSFFWOIPQ-UHFFFAOYSA-N 285.391 2.033 30 40 CEEB CCCCOC(=O)C[C@H](S)C(=O)OCCCC 17324279 CEAVWKAXWLZMFB-JTQLQIEISA-N 262.371 2.362 30 40 CEEB Cc1ccc(C(=O)[C@H](C#N)C(=O)NCCc2ccccc2)o1 103504313 VKCBDKDNKAEQDZ-AWEZNQCLSA-N 296.326 2.269 30 40 CEEB C[C@H](c1ccccc1)N(CC(=O)NCC#N)CC1CCC1 77372331 HNJJDFUPTFEDTO-CQSZACIVSA-N 285.391 2.489 30 40 CEEB CCO[C@@H]1C[C@@H](Nc2nccnc2C#N)C12CCCC2 78584632 KUWFRPGZXKCJRY-CHWSQXEVSA-N 272.352 2.498 30 40 CEEB COC(=O)c1ccc(COC(=O)c2cccc(C#N)c2)o1 2640672 ITLPLXNNSWXIND-UHFFFAOYSA-N 285.255 2.295 30 40 CEEB NC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100237386 NBEAKYPCUNYGBT-GSVOUGTGSA-N 293.129 2.164 30 40 CEEB N#C[C@@H](C(=O)Nc1nccs1)C(=O)c1ccccc1 12699415 VPOSIDDTCMOYIZ-SNVBAGLBSA-N 271.301 2.104 30 40 CEEB C#CCNC(=O)/C=C/c1ccc(OC(F)F)c(OCC)c1 12732749 JONMXLQOFPVDDX-SOFGYWHQSA-N 295.285 2.449 30 40 CEEB C=CCNc1nnc(SCC(=O)N[C@H](C)C2CC2)s1 7399576 KIQDSJBPYMJISN-MRVPVSSYSA-N 298.437 2.143 30 40 CEEB C#C[C@@H](C)OC(=O)c1cccnc1OCC(F)(F)F 91697049 GPVDMJSUTPVUGP-MRVPVSSYSA-N 273.210 2.201 30 40 CEEB CN(C(=O)c1cccc(C(=O)NCC#N)c1)c1ccccc1 69709109 UCOSRWZRXNJIPV-UHFFFAOYSA-N 293.326 2.217 30 40 CEEB CC(=O)C(=Cc1coc2ccccc2c1=O)C(C)=O 34543503 XXSHBYJIDHCAER-UHFFFAOYSA-N 256.257 2.354 30 40 CEEB COc1ccc(Cn2nc(C(F)(F)F)c(C#N)c2N)cc1 225847723 RJHHJROLISVEDX-UHFFFAOYSA-N 296.252 2.413 30 40 CEEB CC1(C)OB(c2csc(OC3CCC3)n2)OC1(C)C 198085544 UYLZUHKPFMIWEV-UHFFFAOYSA-N 281.186 2.374 30 40 CEEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)N2CCC1CC2 33145640 WYLOZSIGADKNRC-UKTHLTGXSA-N 258.277 2.230 30 40 CEEB C=C(Cl)CN1CCC(OC[C@@H]2CCCO2)CC1 83690214 BSURFKJEASCNAZ-ZDUSSCGKSA-N 259.777 2.399 30 40 CEEB CC(C)(O)C#CC(C)(C)O[C@@H](O)C(Cl)(Cl)Cl 5713314 FJBKOYIDBMVOML-SSDOTTSWSA-N 289.586 2.245 30 40 CEEB C=CCn1c(C)nnc1S[C@@H]1CCCCC1=O 32945570 BFESZYFMSBSERP-LLVKDONJSA-N 251.355 2.376 30 40 CEEB N/C(=N/OCC(=O)NC1CCCCCC1)C1CCCC1 54211002 VNIHUICTUMKTPG-UHFFFAOYSA-N 281.400 2.304 30 40 CEEB Cc1nc([C@@H](c2ccccc2F)C(C#N)C#N)c(O)[nH]1 214264 QGKSCWIZDIWFFI-GFCCVEGCSA-N 270.267 2.358 30 40 CEEB C[C@H](/N=C(/N)NCc1ccc(Cl)cc1)[C@@H]1CCCO1 72668491 APEOOOSWKMCUBV-GWCFXTLKSA-N 281.787 2.312 30 40 CEEB C=CCNC(=O)CSc1nnc(-c2cccs2)o1 3421082 GXEMAEDTXXVRPD-UHFFFAOYSA-N 281.362 2.192 30 40 CEEB CCN(CC)C(=O)CN(C)c1ccc(C#N)cc1F 49038690 GGYCSQNORODOAF-UHFFFAOYSA-N 263.316 2.002 30 40 CEEB Clc1cccc(/C=N/Nc2ncnc3[nH]cnc23)c1 4106457 JTQHHKNRUSVXPA-BLLMUTORSA-N 272.699 2.452 30 40 CEEB C(=N/Nc1nnnn1-c1ccccc1)\c1ccccc1 4599893 OMVAWTYXOYQTFP-RVDMUPIBSA-N 264.292 2.108 30 40 CEEB N/C(=N\CCCCOC1CCCCCC1)N1CCOCC1 97012217 HMTHSCAWVVMEJB-UHFFFAOYSA-N 297.443 2.153 30 40 CEEB C=CCNC(=O)CN[C@@H](C)c1cc(C)c(F)c(C)c1 195550006 BVEWELGZQXRVAQ-LBPRGKRZSA-N 264.344 2.395 30 40 CEEB CCOC(=O)CCn1ccc(C#C[Si](C)(C)C)n1 675031395 IXRQMBUQYWQVFH-UHFFFAOYSA-N 264.401 2.065 30 40 CEEB C#CCOC1CCN(c2nc3ccccc3cc2CO)CC1 95399228 HWEOGPGCJXLWDT-UHFFFAOYSA-N 296.370 2.346 30 40 CEEB CC[C@@H](C#N)S(=O)(=O)N[C@@H](C1CCCC1)C(F)(F)F 96010001 BLBRBVNXMHOGLQ-UWVGGRQHSA-N 298.330 2.329 30 40 CEEB CSc1ncc(C#N)c(N2C[C@H]3CCC[C@H]3C2)n1 1889061984 YKIFEBXFXQPAJH-AOOOYVTPSA-N 260.366 2.306 30 40 CEEB COC(=O)[C@@]1(COCc2ccccc2)CCC[C@@H]2O[C@@H]21 5808647 DMQXLAPMSKEJED-OFQRWUPVSA-N 276.332 2.314 30 40 CEEB C=CCOc1ccc(C(=O)O)nc1Br 19872949 GOZXBASIHYYZMJ-UHFFFAOYSA-N 258.071 2.107 30 40 CEEB CSc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C 203758891 IQLLWSWXHVVORX-UHFFFAOYSA-N 265.187 2.411 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O 404472 JLIDBLDQVAYHNE-IBPUIESWSA-N 264.321 2.250 30 40 CEEB endogenous,in-man COc1ccccc1/C=N/n1c(C)cc(C)c(C#N)c1=O 116611 YJXKSJWDDFJERR-VCHYOVAHSA-N 281.315 2.228 30 40 CEEB CC(=O)Nc1ccc(CC#N)cc1Br 1648400 MBLVNKVIRYHYMW-UHFFFAOYSA-N 253.099 2.474 30 40 CEEB COc1ccc2c(c1)N[C@@]1(C=C(C)OC(O)=C1C(C)=O)O2 100490069 NQVZUOOGNIKTPQ-HNNXBMFYSA-N 289.287 2.488 30 40 CEEB C[C@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc(O)c1 10339502 JUKLZQQYDWESQK-PSLIRLAXSA-N 296.330 2.252 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C1CCCC1)CCO2 107720878 IGFQMOZFGGNIFB-RBSFLKMASA-N 251.370 2.363 30 40 CEEB Cc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1C 3566573 KLHGGYKBTNQZQE-UHFFFAOYSA-N 275.293 2.055 30 40 CEEB N#CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3538193 ZXKXMJDJUHXCJG-UHFFFAOYSA-N 255.060 2.113 30 40 CEEB O=C(/C(Cl)=C/NCc1ccccn1)C(F)(F)F 4440753 JXENZBXKJIYWJQ-VURMDHGXSA-N 264.634 2.383 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)N1CCCC[C@@H]1C 65576042 POHXPDJQTMGFSD-LBPRGKRZSA-N 260.403 2.004 30 40 CEEB O=S(=O)(N/N=C/c1cccnc1)c1ccc(Cl)cc1 5676397 IWSXUFSYWFMCII-OQLLNIDSSA-N 295.751 2.047 30 40 CEEB N#CC1(C(=O)N2CCC[C@H]2Cn2cccn2)CCCCC1 71866664 WXBMEAQVXPHEED-AWEZNQCLSA-N 286.379 2.348 30 40 CEEB N#Cc1cc(F)ccc1CN1CCCC[C@@H]1Cn1cncn1 69493442 DYMWWGMGGVFSRG-MRXNPFEDSA-N 299.353 2.344 30 40 CEEB Cc1cnn(CCNCc2ccc(O[C@@H](C)C#N)cc2)c1 69951583 VNRDNCCZRABEPK-AWEZNQCLSA-N 284.363 2.272 30 40 CEEB O/C(=N/[C@H]1CCO[C@@H]1c1cccnc1)[C@@H]1CCCCO1 328998197 WWMZQHDSXFSSGT-MELADBBJSA-N 276.336 2.437 30 40 CEEB Cc1csc([C@@H]2COCCN2CCCC#N)n1 195571355 LLVAKISGLJUCQU-NSHDSACASA-N 251.355 2.129 30 40 CEEB C[C@H](O)[C@@H](C)Sc1ccc(C#N)cc1[N+](=O)[O-] 96429814 WBVKSKNZRULSQX-JGVFFNPUSA-N 252.295 2.328 30 40 CEEB C[C@H]1C[C@H](Sc2ccc(C#N)cc2F)C(=O)O1 96424950 BTCHJPFFDDWNKK-CPCISQLKSA-N 251.282 2.493 30 40 CEEB COC(=O)COCCC(F)(F)C(F)(F)C(F)(F)F 1565660578 HRSDVDYIYFFKCK-UHFFFAOYSA-N 286.143 2.399 30 40 CEEB CCc1nccn1[C@H]1CCCN(c2ccc(C#N)c(N)n2)C1 517757641 UROCNMIKAREKFW-ZDUSSCGKSA-N 296.378 2.136 30 40 CEEB CC1=NNC[C@@H]1[C@@H](c1ccccc1F)C(C#N)C#N 5416622 PWSPBQHZWVTYFW-GXTWGEPZSA-N 256.284 2.168 30 40 CEEB C=CCN/C(=N\C#N)SCC(=O)c1ccc(OC)cc1 12420379 HOQHILGTQNBJKI-UHFFFAOYSA-N 289.360 2.224 30 40 CEEB CC(=O)/C=C1\S[C@H](CC(=O)O)C(=O)N1c1ccccc1 241472 YZLIFDANYWPYPC-HBZGRHIISA-N 291.328 2.040 30 40 CEEB COC1=C/C(=N\c2ccc(N(C)C)cc2)C=CC1=O 17146930 YTRUZYBMZGIRFA-VBKFSLOCSA-N 256.305 2.494 30 40 CEEB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC#N 4723569 IGSCMSNRRLIQBV-ZETCQYMHSA-N 273.119 2.400 30 40 CEEB N#Cc1ccc(-c2ccc(/C=C3\NC(O)=NC3=O)o2)cc1 9058728 COOPVPZMXVZZLD-GHXNOFRVSA-N 279.255 2.203 30 40 CEEB Cc1cccn2c(=O)c(/C=N/O)c(NCc3ccco3)nc12 102817581 QHHNZBHUYMXGLB-RQZCQDPDSA-N 298.302 2.016 30 40 CEEB C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccccc1O 587961 UGKBIFJCEAZZRR-LDADJPATSA-N 281.315 2.315 30 40 CEEB C[C@H](NC(=O)C1CCCCC1)C(=O)NC1(C#N)CCCC1 78510814 HNKPGENZZRTGPS-LBPRGKRZSA-N 291.395 2.024 30 40 CEEB N#CCSCC(=O)N1CCC[C@@H]1C1CCCC1 56034948 YKUJMACMYFHHEH-GFCCVEGCSA-N 252.383 2.424 30 40 CEEB CC[C@H](C)/N=C(/N)NCc1ccccc1CN1CCCC1 58185286 UCDLGANMHWXREF-AWEZNQCLSA-N 288.439 2.485 30 40 CEEB N#Cc1cnn2c1N[C@@H](C1CC1)C[C@@H]2C(F)(F)F 2752090 NQKLVNFSFNVPPZ-RKDXNWHRSA-N 256.231 2.452 30 40 CEEB CC1=CC(=O)[C@@H](/C(C)=N\c2ccccc2[N+](=O)[O-])C(=O)O1 102838786 BMGRSPZTPOKGEG-MLJKTZRHSA-N 288.259 2.333 30 40 CEEB Cc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)no1 71837424 SBJASPHPAYSEIA-UHFFFAOYSA-N 296.374 2.173 30 40 CEEB CCN(C[C@H](C)C#N)c1nccc(C(F)(F)F)n1 72291160 CUGHLCYBBOQWKA-MRVPVSSYSA-N 258.247 2.481 30 40 CEEB C=CCSCCNC(=O)Nc1ccc(C)cn1 97107654 VZZMGCVWIWUMJQ-UHFFFAOYSA-N 251.355 2.431 30 40 CEEB CC[C@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N 4143883 HBURMDUSFMIZFW-RBDSIQFVSA-N 284.319 2.233 30 40 CEEB O=C(NO)c1cc(C(F)(F)F)nc2ccccc12 217596398 YWKQBRGDSLGEHA-UHFFFAOYSA-N 256.183 2.373 30 40 CEEB CN(C(=O)c1ccc(C#N)cn1)c1ccc(Cl)cn1 76347128 ZFOFBOQKMXOUSG-UHFFFAOYSA-N 272.695 2.278 30 40 CEEB CC(C)N(CC#CCNC(=O)Cc1ccccc1)C(C)C 75164473 BDHLILOBACCTDI-UHFFFAOYSA-N 286.419 2.468 30 40 CEEB COC(=O)c1ccc(Oc2c(N)cc(C#N)n2C)cc1 225887097 GZMLNHPYRIYCMY-UHFFFAOYSA-N 271.276 2.058 30 40 CEEB CCOC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O 242687827 UWTNYAZMCDDIGG-RRFJBIMHSA-N 293.388 2.052 30 40 CEEB CCN(C[C@@H](C)C#N)C(=O)COc1ccccc1OC 58344121 QNNJMACXNQXVBR-LBPRGKRZSA-N 276.336 2.082 30 40 CEEB CCCCNC(=S)N/N=C(\C)c1ccccn1 6298832 CIMOUPLMEKWGMR-XNTDXEJSSA-N 250.371 2.070 30 40 CEEB N#Cc1cc([N+](=O)[O-])ccc1NCC[C@H]1CCCO1 24202618 NKGLYZHDAVDVHF-GFCCVEGCSA-N 261.281 2.447 30 40 CEEB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)ON=C1CCCC1 6317313 KODNOUNILNTVIJ-QWRGUYRKSA-N 251.282 2.127 30 40 CEEB C=CCNC(=O)c1ccccc1NC(=O)c1cccnc1 8554512 BBVZSELOWRHVEF-UHFFFAOYSA-N 281.315 2.250 30 40 CEEB C[C@H](NC(=O)COc1ccccc1C#N)c1ccncc1 3534469 OEPKHNSWYRRBFH-LBPRGKRZSA-N 281.315 2.209 30 40 CEEB C[C@H]1C/C(=N\O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 4568294 ZSYNRQKOEOBBOV-GRYVHRHESA-N 263.293 2.108 30 40 CEEB CN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(O)cc1 4785558 JHHJNTPRJIKLDL-SHLUWWQESA-N 296.417 2.390 30 40 CEEB CC1(C)CCN(C(=O)Nc2ccn(CCCC#N)n2)C1 95403980 RSIQAAPXOQOXHW-UHFFFAOYSA-N 275.356 2.451 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H](C)C(C)(C)C 45823177 JMSRYBDPVXSGFC-WFASDCNBSA-N 267.417 2.407 30 40 CEEB CN(C)CC#CCNC(=O)c1ccc2ccccc2c1 75164300 WVUHQLWGAZSFKU-UHFFFAOYSA-N 266.344 2.135 30 40 CEEB CCN1CCN(c2nsc(-c3cccnc3)c2C#N)CC1 46088217 ZZXTYYLCBYIYAN-UHFFFAOYSA-N 299.403 2.219 30 40 CEEB C/C(=N/NC(N)=S)c1ccc(Br)s1 374541 XBLYFFCQPGMTDA-WMZJFQQLSA-N 278.200 2.068 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@@](C)(C=NO)[C@H](F)C1 309878091 XOKYQYAOCSZDMU-SKDRFNHKSA-N 260.309 2.432 30 40 CEEB Cc1nc(CN2CCC/C2=N\C#N)n(-c2ccccc2)n1 13113728 RJNRCAWWBCOWIY-SAPNQHFASA-N 280.335 2.051 30 40 CEEB C=C(C)CNC(=O)NCc1ccc2c(c1)OCCCO2 156231609 AJBCCAYZLOQFAX-UHFFFAOYSA-N 276.336 2.223 30 40 CEEB CC(C)C[C@H](NC(=O)Cn1cnc(C#N)n1)c1ccccc1 14144014 OHPWJGBFCXAVPF-AWEZNQCLSA-N 297.362 2.053 30 40 CEEB COc1ccc(C)cc1NCC(=O)NC1(C#N)CCCC1 15292739 CVQAIQMRFMEDRF-UHFFFAOYSA-N 287.363 2.368 30 40 CEEB C=C[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1Cl 225564824 ACDXVOMEZJUORH-QMMMGPOBSA-N 270.741 2.064 30 40 CEEB Cc1nnc(NC[C@H](CO)Cc2ccccc2)c(C#N)c1C 42103546 OPGGOEPESZGXDY-OAHLLOKOSA-N 296.374 2.228 30 40 CEEB N#Cc1ccccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 362468 ZPOVQHAABVBZIQ-UHFFFAOYSA-N 293.238 2.267 30 40 CEEB COc1ccc2c(c1)N[C@]1(C=C(C)OC(O)=C1C(C)=O)O2 100490065 NQVZUOOGNIKTPQ-OAHLLOKOSA-N 289.287 2.488 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)CN1CCC(C(F)(F)F)CC1 95465252 UBWTZZLJMNQCRV-JTQLQIEISA-N 291.317 2.021 30 40 CEEB CCOc1ccc(OCC)c(C(=O)/C=C(\O)C(=O)O)c1 106679687 CCVFPVZMOLNJRA-WQLSENKSSA-N 280.276 2.193 30 40 CEEB C#Cc1ccc(CN[C@H]2CCCN(c3ncccn3)C2)cc1 12055472 YVHGPBYCYXNYHT-KRWDZBQOSA-N 292.386 2.217 30 40 CEEB N#Cc1ccc(NCCc2ccc3c(c2)OCO3)nc1 13002381 QISXBZNKULTIQK-UHFFFAOYSA-N 267.288 2.337 30 40 CEEB C=CCNC(=O)[C@H](C)OC(=O)c1cn(C)c2ccccc12 7191020 FAQSQYHENVEIFB-NSHDSACASA-N 286.331 2.026 30 40 CEEB N#Cc1cc(S(=O)(=O)Nc2ccncc2)ccc1Cl 71857645 QOTGRZLLBIIPND-UHFFFAOYSA-N 293.735 2.407 30 40 CEEB C=CCNC(=S)Nc1nc(C)cc(N2CCCCC2)n1 225925652 PYASAZVMGSCWEP-UHFFFAOYSA-N 291.424 2.248 30 40 CEEB CCOCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1 225868302 DAEYIHSMXPCZSC-BETUJISGSA-N 290.411 2.461 30 40 CEEB N/C(Cc1ccccc1)=N\OC(=O)c1ccccc1F 226102610 SJJQSHNARIMQGW-UHFFFAOYSA-N 272.279 2.497 30 40 CEEB C=CCCC(=O)N[C@H](CC(C)(C)F)C(=O)OCC 95080509 HWSFRFALWWYHTN-SNVBAGLBSA-N 259.321 2.139 30 40 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269.270 2.084 30 40 CEEB C[C@H](NCCOc1ccccc1C#N)[C@H]1CCCO1 97111627 NHQGYCIDZHXOMN-GXTWGEPZSA-N 260.337 2.094 30 40 CEEB C=CCn1nc(C)c(CCC(=O)N(CC)CC)c1C 72242962 MHRHHMDAHKEYLP-UHFFFAOYSA-N 263.385 2.487 30 40 CEEB Cc1cc(C)n(C[C@@H]2CCCN2c2ncccc2C#N)n1 69919401 YQBFQAQDAFZSFD-HNNXBMFYSA-N 281.363 2.436 30 40 CEEB CC[C@H](CC#N)NC(=O)C[C@@H](C)c1c(C)n[nH]c1C 132338464 KNAQFTNKNCKNPQ-BXKDBHETSA-N 262.357 2.329 30 40 CEEB N#Cc1cc(Br)c2nncn2c1Cl 96032526 DWFBUDOZFLAQPE-UHFFFAOYSA-N 257.478 2.017 30 40 CEEB N#Cc1cc(Cn2cnc3ccccc3c2=O)ccc1F 95965506 OZTNFGCTECNIFR-UHFFFAOYSA-N 279.274 2.456 30 40 CEEB CN(Cc1ccco1)C(=O)COc1ccc(C#N)cc1 17790494 KVWHEJNLYMSCTF-UHFFFAOYSA-N 270.288 2.189 30 40 CEEB C[C@@H]1CCCN(C(=O)CNc2ccc(C#N)cc2)C1 12537768 MGFLBDCEWLRPCE-GFCCVEGCSA-N 257.337 2.229 30 40 CEEB C[C@H]1CCCN(C(=O)CNc2ccc(C#N)cc2)C1 12537769 MGFLBDCEWLRPCE-LBPRGKRZSA-N 257.337 2.229 30 40 CEEB CC1=C/C(=N\OS(=O)(=O)c2ccc(C)cc2)C=CC1=O 1802628 JKXVBSSCTZBUEF-QINSGFPZSA-N 291.328 2.142 30 40 CEEB CC(C)=C1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@](C)(O)CC1=O 253387438 TXIKNNOOLCGADE-CTHBEMJXSA-N 252.354 2.214 30 40 CEEB endogenous,in-man C=CCNC(=O)COc1ccc(F)cc1Br 19428818 FVTSFTGPCKOLEI-UHFFFAOYSA-N 288.116 2.269 30 40 CEEB O=C1Nc2ncccc2N/C1=C\C(=O)c1ccccc1 5933988 BTHYTCDTQQFLHO-XFXZXTDPSA-N 265.272 2.212 30 40 CEEB Cc1cc(C)c(OCC(=O)N(C)CCC#N)c(C)c1 40418042 LWIMZXUKMZPWSR-UHFFFAOYSA-N 260.337 2.363 30 40 CEEB N#Cc1cccc(S(=O)(=O)NCc2cccc(F)c2)c1 20473718 BHFUJXXOYWLBBU-UHFFFAOYSA-N 290.319 2.176 30 40 CEEB Cc1nn(CCO[C@H]2CCCC[C@H]2C)c(=O)c(C#N)c1C 42153792 FOKSQHLKCIRXIF-ABAIWWIYSA-N 289.379 2.327 30 40 CEEB C=CCn1c(C)nnc1SCC(=O)N(CC)CC(=C)C 47822159 UWVSAHMUTWWQQX-UHFFFAOYSA-N 294.424 2.289 30 40 CEEB N#Cc1cc(C(=O)c2ccccc2)c2nccn2c1N 9644730 GWDMEPXBODSKSF-UHFFFAOYSA-N 262.272 2.019 30 40 CEEB CC1=NNC(=O)[C@@H]1[C@H](c1ccccc1Cl)C(C#N)C#N 100990645 CGIUQBUFLCZXKJ-STQMWFEESA-N 286.722 2.209 30 40 CEEB CCCOc1ccccc1C(=O)/C=C(\O)C(=O)O 106679611 MIZMINSBOMQHGF-FLIBITNWSA-N 250.250 2.185 30 40 CEEB C=C(Br)CSc1nc(=O)ccn1CC 69583868 CPHZDFNMZWTAAS-UHFFFAOYSA-N 275.171 2.264 30 40 CEEB C=C(C)[C@@](C)(CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482031 PLVJJVSRNIPSBN-CQSZACIVSA-N 270.373 2.324 30 40 CEEB C[C@H]1COC[C@H](C)N1C(=O)/C=C/c1cccc(C#N)c1 96419112 RHQKBTDDUJLCCJ-XKZLPGLHSA-N 270.332 2.207 30 40 CEEB CN(CC(F)(F)F)C(=O)CNc1cccc(F)c1C#N 76063961 GQLDYLJMGNRFIU-UHFFFAOYSA-N 289.232 2.130 30 40 CEEB N#Cc1ncn(Cc2ccc(OC(F)(F)F)cc2)n1 40493612 SUYAXFPAGWXHEO-UHFFFAOYSA-N 268.198 2.097 30 40 CEEB CNC(=O)O/N=C(\CSc1cccc[n+]1[O-])C(C)(C)C 4277511 UWAPSMRXVDDNPD-XNTDXEJSSA-N 297.380 2.170 30 40 CEEB CN(c1cccc(/N=C/c2ccco2)c1)S(C)(=O)=O 19855667 ZLOISPKORBXPLQ-GXDHUFHOSA-N 278.333 2.426 30 40 CEEB CC(=O)/C(=C/c1ccccc1F)C(=O)CCN(C)C 1589324 HKIZTRJLBLQIQX-RAXLEYEMSA-N 263.312 2.319 30 40 CEEB N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCC3 794223 RTPHAUPLMXCOIB-UHFFFAOYSA-N 252.199 2.108 30 40 CEEB Cc1nn(-c2ccccn2)c2c1C(=O)/C(=N/O)C(C)(C)C2 5336669 PHNPRJLFRPXTGO-JXAWBTAJSA-N 284.319 2.171 30 40 CEEB CCn1nccc1CN/C(C)=C/C(=O)C(F)(F)F 101647913 CCERSVZNSVBKMZ-SOFGYWHQSA-N 261.247 2.028 30 40 CEEB C[C@@H](Nc1ncnc2c1cnn2C)c1ccc(C#N)cc1 37502133 KXFLJEQFLWTWPG-SNVBAGLBSA-N 278.319 2.408 30 40 CEEB O[C@@H](C#CC#C[C@H](O)c1ccccc1)c1ccccc1 2492675 GQGBKILINAQEQN-ROUUACIJSA-N 262.308 2.460 30 40 CEEB O=C(O)[C@H]1CCCC[C@@H]1C(=O)ON=C1CCCC1 6317385 COAKNKHPYAKCRX-QWRGUYRKSA-N 253.298 2.351 30 40 CEEB Cc1ccc(C(=NN=C(N)N)c2ccc(C)cc2)cc1 6522447 OCBYDXDAZVRHHG-UHFFFAOYSA-N 266.348 2.329 30 40 CEEB C[C@H]1[C@@H]2CCC[C@@H](/C2=N/NC(N)=S)[C@@]2(O)CCCC[C@H]12 100644071 DVQKHKQWMFXJLD-LGQLQAGMSA-N 295.452 2.163 30 40 CEEB CC(C)CC(=O)[C@H](C#N)C(=O)NCc1ccccc1 48540700 HQDFBOXNFDLKOJ-ZDUSSCGKSA-N 258.321 2.058 30 40 CEEB Cc1cc(C(=O)N(C)[C@H](C)CC#N)ccc1[N+](=O)[O-] 63094086 QLVHKOGEDIQLSD-SNVBAGLBSA-N 261.281 2.277 30 40 CEEB CC(C)/N=C(/S)N/N=C/c1ccccc1[N+](=O)[O-] 13684558 LFIVMGUCFBJSES-KPKJPENVSA-N 266.326 2.213 30 40 CEEB C[C@H]1CCC[C@H](C)N1NC(=O)COc1ccc(C#N)cc1 9254101 PJYMBLHKPOLZKX-STQMWFEESA-N 287.363 2.231 30 40 CEEB C=CCNC(=O)CCc1cnn(-c2ccccc2)c1 8271947 YHZCPFLCQAGHFO-UHFFFAOYSA-N 255.321 2.107 30 40 CEEB CNC(=O)c1ccc(/C=C/C(=O)N(CCC#N)C(C)C)cc1 69352200 DDFVWHCVBQLNOA-JXMROGBWSA-N 299.374 2.210 30 40 CEEB NC(=O)COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1 408904587 LVAHBAZWHZLYHG-MFOYZWKCSA-N 299.286 2.210 30 40 CEEB Oc1nncc(N/N=C/c2ccccc2)c1Br 17325877 MXSCMKSDJUKZJF-AWNIVKPZSA-N 293.124 2.391 30 40 CEEB CC(C)CN1CCCN(C(=O)c2ccc(C#N)cc2)CC1 69811752 NTLUEYCRIJDTLV-UHFFFAOYSA-N 285.391 2.362 30 40 CEEB CCc1nc([C@H]2CCCN2c2ccc(C#N)cn2)no1 72279274 QQNJFSSLQGZMQT-LLVKDONJSA-N 269.308 2.240 30 40 CEEB N#C[C@@H]1CC[C@H](OC(=O)c2ccc3c(c2)OCO3)C1 89800373 GZTIOLKHLLKMLN-KOLCDFICSA-N 259.261 2.264 30 40 CEEB CC#CCN[C@@](C)(C(N)=O)c1cccc(C(F)(F)F)c1 89914017 QTQPGFDCRODBAO-CYBMUJFWSA-N 284.281 2.019 30 40 CEEB CC1=CC(=O)C(=C(C)C)C[C@@H]2[C@@](C)(O)CC[C@]12O 27085555 IXQJBPRUTQTCMW-ILXRZTDVSA-N 250.338 2.134 30 40 CEEB biogenic,in-vitro C#CCOC(=O)c1ccc(-c2ccc(N)cc2OC)o1 73640406 QCJBUBOUSRIDNC-UHFFFAOYSA-N 271.272 2.327 30 40 CEEB N#CCOC(=O)c1snnc1-c1ccc(F)cc1 223843929 OTIYCQZTPTUWNU-UHFFFAOYSA-N 263.253 2.025 30 40 CEEB C=CC[C@H](CC)NC(=O)NCC(=O)Nc1ccccc1 252484996 GMALKIIOLOQASX-LBPRGKRZSA-N 275.352 2.279 30 40 CEEB C=CCCC(=O)NC[C@@H]1CCCN(c2nccs2)C1 218110956 KTYZJPYWKXDSCW-LBPRGKRZSA-N 279.409 2.442 30 40 CEEB Oc1ccc(Br)c(/C=N/n2cn[nH]c2=S)c1 2788762 UZRYXLKASTUYLH-UUILKARUSA-N 299.153 2.291 30 40 CEEB NC(=O)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O 2131460 CPRZUIIBWUHGGJ-LZYBPNLTSA-N 285.259 2.150 30 40 CEEB O=C1CN(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)N1O 55174901 NAGJNTGZADQTLT-OAHLLOKOSA-N 297.314 2.451 30 40 CEEB COc1ccccc1N1CCN([C@@H]2CCC/C2=N/O)CC1 100964935 LAPJEAJXDVFNFY-CPZHOGDASA-N 289.379 2.200 30 40 CEEB N#C[C@@]12CCCC[C@@H]1C[C@H]1CCCC[C@@]1(C#N)N2N 102673287 DJHOEOZXGCGNIG-KBXIAJHMSA-N 258.369 2.471 30 40 CEEB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CCC#N)C1=O 12878442 AJFDTGBXTWWXGM-MRXNPFEDSA-N 285.347 2.393 30 40 CEEB COc1cc(C#N)ccc1CN1[C@H](CO)CCC[C@H]1C 97235659 BDFSSPPEJHODQP-DOMZBBRYSA-N 274.364 2.302 30 40 CEEB C=CCOc1ccc(/C=N/N=C2/NC(=O)[C@H](C)S2)cc1 5233993 VSVMMVGLLYEDNC-CNOAHFENSA-N 289.360 2.193 30 40 CEEB COCCn1c(N)c(C#N)c2c(c1=S)CCCC2 9306690 NVNKLOZCFPYMCY-UHFFFAOYSA-N 263.366 2.197 30 40 CEEB N#Cc1ccc(S(=O)(=O)NCc2ccccc2F)cc1 7214177 JWFSBBPXYUOPTK-UHFFFAOYSA-N 290.319 2.176 30 40 CEEB C=CCN(CC(=O)O)C(=O)c1cc2ccccc2o1 92463629 KKAQRBYEGVILQV-UHFFFAOYSA-N 259.261 2.146 30 40 CEEB C=CCC[C@@H](O)CN(C)C1CCN(C(C)C)CC1 95966193 VSQSUYOFOSFJTE-OAHLLOKOSA-N 254.418 2.118 30 40 CEEB CCC1(C/N=C(\N)N2CCSCC2)CCCC1 95965952 MSZYKNBESXFBOJ-UHFFFAOYSA-N 255.431 2.320 30 40 CEEB Cc1ccc(S(=O)(=O)N[C@@H](C#N)C(C)(C)C)cc1 75110380 MVKNRXSXLHEETC-LBPRGKRZSA-N 266.366 2.212 30 40 CEEB O=C[C@H]1CSc2[nH]c(=O)sc2[C@@H]1c1ccccc1 32594649 OKXJJSFDBCQECH-VHSXEESVSA-N 277.370 2.489 30 40 CEEB N#Cc1cccc(COc2cccc(OCC(N)=O)c2)c1 92317466 AJZVRUBVZXZPNP-UHFFFAOYSA-N 282.299 2.001 30 40 CEEB Cc1ccc(F)cc1C(=O)NCC1CCN(CC#N)CC1 96449622 AGKIGNYGPCGZQG-UHFFFAOYSA-N 289.354 2.100 30 40 CEEB C=CCN1CCN(C(C)=O)C[C@@H]1c1ccccc1OC 257289547 PZCKMYOIWFFBDY-OAHLLOKOSA-N 274.364 2.086 30 40 CEEB CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(F)c(F)c2)C1=O 36748321 QTVQCUKITYDZNL-DFWYYUMKSA-N 281.262 2.019 30 40 CEEB N#C[C@]1(NC(=O)[C@H]2Cc3ccccc3S2)CCSC1 78597164 MJCRGNBMCLGTTQ-TZMCWYRMSA-N 290.413 2.219 30 40 CEEB C=CCN[C@H](C)c1nc(N)nc(Nc2ccccc2)n1 40477461 PLMPULXYVJDEBA-SNVBAGLBSA-N 270.340 2.034 30 40 CEEB N#Cc1ccc(F)cc1CN1CCCC2(C1)OCCO2 90563693 VVMQMXBSNQQUGE-UHFFFAOYSA-N 276.311 2.036 30 40 CEEB COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccco2)c1 5408841 BZSIPFCLMCTFHQ-ZDUSSCGKSA-N 299.282 2.154 30 40 CEEB CCNC(=S)N/N=C/c1ccc(Br)s1 5979472 PMIZXZQHXDKZTK-VZUCSPMQSA-N 292.227 2.329 30 40 CEEB CC(=O)N1C[C@@]23O[C@@H](C[C@H]2CC12CCCCCC2)[C@H]1O[C@@H]13 100745649 HBSVSXMSHFCYOY-KSXIZUIISA-N 291.391 2.257 30 40 CEEB biogenic COc1cccc(/N=C/c2ccc(OCC(N)=O)cc2)c1 361333 AEYWOJZSJUPNEU-VCHYOVAHSA-N 284.315 2.310 30 40 CEEB Cc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccco2)cc1 808096 OFSYSMGSYWVRNV-ZDUSSCGKSA-N 283.283 2.454 30 40 CEEB C=C(C)C(=O)OC[C@@H](C)OC(=O)c1ccccc1C(=O)O 6036654 HQYSAIKKBLWFBW-SNVBAGLBSA-N 292.287 2.049 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1ccc(F)cc1F 100415144 PYAVEXZNKQKOJP-DHDCSXOGSA-N 262.643 2.492 30 40 CEEB NC(=O)COc1ccc(/C=N/c2ccccc2)cc1 100216103 SPKNGEWLTJARTD-LICLKQGHSA-N 254.289 2.301 30 40 CEEB C/C(=C/c1ccc(F)cc1)C(=O)N[C@H](C#N)[C@@H]1CCOC1 97212926 NNTQYTPUEXPMRC-JPAZDARGSA-N 288.322 2.274 30 40 CEEB Cc1ccc(S(=O)(=O)N[C@@H](C)C#N)cc1C(F)(F)F 95439269 JJDXCOFFUUVHQU-QMMMGPOBSA-N 292.282 2.204 30 40 CEEB CNC(=NCc1ccccc1OCCC(C)C)NC 66246003 ANHIGHQMWAZENL-UHFFFAOYSA-N 263.385 2.406 30 40 CEEB C=CCNC(=O)[C@H](C)OC(=O)c1ccc(-n2cccc2)cc1 7190447 WIUDXAIWNDMKMM-ZDUSSCGKSA-N 298.342 2.325 30 40 CEEB CC1CCC(=NNC(=S)NC[C@H]2CCCO2)CC1 7781106 HCDMZCUOJYLTED-TVKKRMFBSA-N 269.414 2.196 30 40 CEEB Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)CC#N 71186165 YHGGQAQHCRRWNW-UHFFFAOYSA-N 282.347 2.014 30 40 CEEB C[C@@H](CC#N)N1CCC(CCN2C[C@@H](C)O[C@H](C)C2)CC1 89930303 OSZVLVDWYXJTHD-ARFHVFGLSA-N 293.455 2.500 30 40 CEEB C=CCNC(=O)CSCc1cccc([N+](=O)[O-])c1 408723771 LBEVVLBRDRUNKO-UHFFFAOYSA-N 266.322 2.130 30 40 CEEB O=S(=O)(Oc1ccccc1/C=N/O)c1ccccc1 409076199 ZLXRDMODOLDNFV-GXDHUFHOSA-N 277.301 2.262 30 40 CEEB N#Cc1c(F)cccc1NCc1cccc(OCC(N)=O)c1 78496536 CIOAIRUSUNPDOM-UHFFFAOYSA-N 299.305 2.174 30 40 CEEB C=C(Br)Cn1cnc(C2CCC2)cc1=O 89704736 LKZUHKOJBBMOSD-UHFFFAOYSA-N 269.142 2.419 30 40 CEEB Cc1nn(-c2ccccc2)c(Cn2ccnc2)c1C#N 96494654 ONWUBYDFRIRPRN-UHFFFAOYSA-N 263.304 2.297 30 40 CEEB N#Cc1ncn(-c2ccccc2Br)c1N 257197812 JZACGDQVRIAGAU-UHFFFAOYSA-N 263.098 2.089 30 40 CEEB C#Cc1cccc(NCc2nnnn2-c2ccccc2)c1 48442692 VGBLZAZGQLADQA-UHFFFAOYSA-N 275.315 2.256 30 40 CEEB COCCN/C(=N/[C@H](C)c1cccs1)NCC1CC1 75583112 PLLUXCSLTXDQSE-LLVKDONJSA-N 281.425 2.401 30 40 CEEB CCOc1ccc(Nc2nc(C)c(CC#N)c(=O)[nH]2)cc1 13637059 KQTDVZQKBTZFFL-UHFFFAOYSA-N 284.319 2.287 30 40 CEEB Cc1ccc(C(=O)/C=C2\SC(=O)NC2=O)c(C)c1 16712628 QIWUWKHGSNREGU-WDZFZDKYSA-N 261.302 2.353 30 40 CEEB C/C(=N\Nc1nnc(C)c(=O)[nH]1)c1cc2ccccc2o1 8044938 RJRKLZIJJFURSM-LZYBPNLTSA-N 283.291 2.056 30 40 CEEB Cc1nnc(NCCN2CCCCCC2)c(C#N)c1C 25570780 GKVNOOBJXPYRHR-UHFFFAOYSA-N 273.384 2.253 30 40 CEEB COc1cnc(O[C@H]2CCN(c3ccc(C#N)cc3)C2)nc1 2086992546 BSUNCPQBHLLADY-AWEZNQCLSA-N 296.330 2.015 30 40 CEEB CN(CCC#N)C(=O)CSc1ccc(F)cc1F 34652314 DVOXSEKPCDPBQP-UHFFFAOYSA-N 270.304 2.429 30 40 CEEB C[C@](C#N)(NC(=O)COc1ccc(F)cc1F)C1CC1 44867817 ITVXERXVBNSQOM-CQSZACIVSA-N 280.274 2.152 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@H]4[C@@H]5C[C@](Br)([C@@H]42)[C@@H]1[C@H]53 100500335 BJSOAUZECWKNAA-MSFODMADSA-N 254.127 2.112 30 40 CEEB COc1ccc(CNC(=O)COc2ccccc2C#N)cc1 3327178 TXCNOEPCRDIYLZ-UHFFFAOYSA-N 296.326 2.262 30 40 CEEB CSc1nnc(CO/N=C(/N)c2ccc(C)cc2)s1 65592135 XSBUPMIQZRKVCM-UHFFFAOYSA-N 294.405 2.406 30 40 CEEB N#Cc1ccc(CN2CCC[C@H]2Cn2cccn2)cc1 69950197 KDPZRODAAXDIDF-INIZCTEOSA-N 266.348 2.419 30 40 CEEB CCc1nc(N)nc(Cc2ccc(F)cc2)c1C#N 223699488 WDXGWPYDTLDKNG-UHFFFAOYSA-N 256.284 2.223 30 40 CEEB COc1cccc(/C=N\Nc2ocnc2C#N)c1OC 94992868 ROIOZDSGIVXTAE-APSNUPSMSA-N 272.264 2.009 30 40 CEEB FC(F)(F)[C@H](OC[C@@H]1CO1)c1ccc2c(c1)OCO2 95096002 UVESMLVXHZUOJH-GZMMTYOYSA-N 276.210 2.434 30 40 CEEB Cc1cnc2c(c1)N(C(=O)c1cccc(C#N)c1)CCO2 95445572 XGQXJXJJBSBNRT-UHFFFAOYSA-N 279.299 2.301 30 40 CEEB COC(=O)[C@@H]1CCCCN1Cc1ccc(OC)c(C#N)c1 95432371 KEJGYJAJJQCCNZ-AWEZNQCLSA-N 288.347 2.094 30 40 CEEB C[C@H](NCCCC#N)c1ccc(-n2ccnn2)cc1 97230807 AIHCUVAVXYXYNW-LBPRGKRZSA-N 255.325 2.222 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@@H]12 245231314 BJSOAUZECWKNAA-GKTIHTKCSA-N 254.127 2.112 30 40 CEEB N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCCCC1 256047391 MHODKKXAJVTXPA-UHFFFAOYSA-N 298.306 2.037 30 40 CEEB CC[C@H](C#N)NC(=O)CCOc1cccc(C)c1C 65592074 XKUFEUNBTOWGID-CYBMUJFWSA-N 260.337 2.491 30 40 CEEB CCCC/C(COC)=N\N=C(/CCOC)COC 17426361 MPSCRMQJFKLNGL-QUMQEAAQSA-N 258.362 2.303 30 40 CEEB COC(=O)C1CCN(Cc2ccc(C#N)cc2F)CC1 19479574 JHSDGHIHANOJFT-UHFFFAOYSA-N 276.311 2.082 30 40 CEEB C[C@H](c1ccccn1)N1CCN(Cc2ccc(C#N)o2)CC1 155061041 PDMKFCXLJDPBHK-CQSZACIVSA-N 296.374 2.425 30 40 CEEB N#CCn1nc(-c2ccc(Br)cc2)ccc1=O 5398097 FAQAORLNDWBCBF-UHFFFAOYSA-N 290.120 2.196 30 40 CEEB CCOc1ccc(-c2nc(C#N)c(N3CCNCC3)o2)cc1 40165748 NUKLCCFHTQGKMA-UHFFFAOYSA-N 298.346 2.022 30 40 CEEB O=S1(=O)C/C(=N\Nc2ccccc2)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 100702857 HPCDIHLTINGUQN-RBRORQCLSA-N 288.372 2.074 30 40 CEEB C#Cc1cccc(NC(=O)CN(C)C(=O)C[C@@H]2C=CCC2)c1 40554101 UMDUUSDSBIVVFE-OAHLLOKOSA-N 296.370 2.421 30 40 CEEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)Nc2ccccc21 257266 MZINGTHCWKKIDW-ZGKFYVQTSA-N 293.322 2.499 30 40 CEEB COC(=O)C(C)(C)/N=C(\O)CC/N=C(\O)C1CCCC1 33168174 RFUXVOUDHROLHB-UHFFFAOYSA-N 284.356 2.431 30 40 CEEB CC(C)Oc1ccccc1C(=O)/C=C(\O)C(=O)O 106679613 HHWICTPHOJRCDS-XFFZJAGNSA-N 250.250 2.183 30 40 CEEB C/C(=N\Nc1ccc2nncn2n1)c1ccc(F)cc1 4910150 ZHZDKVFXWPMKTL-CXUHLZMHSA-N 270.271 2.100 30 40 CEEB COc1ccc([S@@](=O)CCCC#N)cc1OC 97164055 DTPLVCSESLIQPG-QGZVFWFLSA-N 253.323 2.115 30 40 CEEB COc1cccc(/C=N\n2nnnc2Nc2ccccc2)c1 32116582 VNTBAOPZKZOIAO-WJDWOHSUSA-N 294.318 2.308 30 40 CEEB Cc1ccc(S(=O)(=O)O[C@H]2CCCCC2=O)cc1 34050824 XUNZKJYKGTULJU-ZDUSSCGKSA-N 268.334 2.212 30 40 CEEB N#CCN(Cn1ccc(-c2ccccc2)n1)C1CC1 96405206 QBOIOIFXVBEOIA-UHFFFAOYSA-N 252.321 2.496 30 40 CEEB CN(C(=O)[C@@H]1C[C@H]1c1cnn(C)c1)c1cccc(C#N)c1 69167098 VWHQXPWDQKYWGX-LSDHHAIUSA-N 280.331 2.058 30 40 CEEB N#Cc1c(F)cccc1Sc1nc2ncccn2n1 69324043 SFOUXRFHNZTCCC-UHFFFAOYSA-N 271.280 2.286 30 40 CEEB CC[C@](C)(C#N)NC(=O)Cc1ccc(OC)c(OC)c1 40358296 GGZOQPAITJLECI-OAHLLOKOSA-N 276.336 2.055 30 40 CEEB CC(=O)/C(=C\Nc1ccccn1)C(=O)C(F)(F)F 100038648 LBZXQKZRPVNCAV-SOFGYWHQSA-N 258.199 2.098 30 40 CEEB Cc1nc([C@H](c2ccc(F)cc2)C(C#N)C#N)c(O)[nH]1 5490227 LUHHGHQJJBJKCC-GFCCVEGCSA-N 270.267 2.358 30 40 CEEB C=CCCC(=O)NC[C@@]1(O)CCCc2cc(OC)ccc21 238889418 QLLPZNDEHPFACI-KRWDZBQOSA-N 289.375 2.302 30 40 CEEB CC(C)N(CC#CCNC(=O)c1cccc(C#N)c1)C(C)C 75164502 SYWQCUSUGHYQOD-UHFFFAOYSA-N 297.402 2.410 30 40 CEEB Cn1c(COc2ccccc2)nnc1SCC#N 4167918 YGFUXQHNHSGFIB-UHFFFAOYSA-N 260.322 2.010 30 40 CEEB C[C@H]1C[C@@H]2O[C@H]2C[C@@H]1COC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C 100062756 GRWFFFOEIHGUBG-QZAWJJOPSA-N 280.364 2.157 30 40 CEEB in-vitro CC(C)[C@@](C)(C#N)NC(=O)CNc1cccc(F)c1 36391491 SSIPKUGEVGWKRB-CQSZACIVSA-N 263.316 2.292 30 40 CEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1 4017137 USCNOYPGDJEXDR-ZDUSSCGKSA-N 272.304 2.044 30 40 CEEB COC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCC2 13732709 PPFWDCPOLMRWBE-UHFFFAOYSA-N 288.347 2.192 30 40 CEEB N#Cc1nc(NCCCN2CCCCC2=O)ccc1Cl 95394299 HPUMBDCZYDHDCG-UHFFFAOYSA-N 292.770 2.421 30 40 CEEB N#Cc1ccc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1 96481068 ZLYVEKBILQWBEC-JSGCOSHPSA-N 275.377 2.420 30 40 CEEB O=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(O)cc1O 24717774 OVUZTCHQFQALSR-FBJMNJBLSA-N 285.299 2.213 30 40 CEEB C#C[C@@H](C)OC(=O)C[C@H](NC(C)=O)c1ccc(C)cc1 71921499 OCHUCFAWBBNZKI-DOMZBBRYSA-N 273.332 2.127 30 40 CEEB CN(CC#N)C(=O)c1ccc(Oc2cccnc2)cc1 72072163 CRCMXHPCNDEXIK-UHFFFAOYSA-N 267.288 2.469 30 40 CEEB N#C[C@H]1[C@@H](c2ccc(Cl)cc2)N2CCCN2[C@H]1C#N 19169261 QAAHEEMRGUMKBO-HZSPNIEDSA-N 272.739 2.349 30 40 CEEB C=CCNC(=S)NC[C@@H]1C[C@@H](CCC(C)C)C(=O)O1 199405801 XRVXFVFCBFBZFF-NEPJUHHUSA-N 284.425 2.004 30 40 CEEB CC(=O)/C(Cn1nnc2ccccc21)=N/Nc1ccccc1 96319113 RWRXAOPQQWAWTE-OBGWFSINSA-N 293.330 2.488 30 40 CEEB C=C(C)CN(C)CC(=O)Nc1ccc(Br)cn1 69537527 OZEVFWSUVKGIAC-UHFFFAOYSA-N 298.184 2.291 30 40 CEEB N#Cc1cccc(CN2CCC[C@@H](C(=O)NCC3CC3)C2)c1 47979994 IWRWFMSSCZEUDG-QGZVFWFLSA-N 297.402 2.296 30 40 CEEB N#Cc1cccnc1NC[C@@H](CO)Cc1ccccc1 42103653 ZFHJWFKJALGMLT-AWEZNQCLSA-N 267.332 2.216 30 40 CEEB O/C(COc1ccc(F)cc1Cl)=N\c1nc[nH]n1 23142174 HLLZESJNQGHYAF-UHFFFAOYSA-N 270.651 2.264 30 40 CEEB Cc1nn(Cc2ccccc2)c(C)c1CN/C(N)=N/C1CC1 58304775 XCNHULUPZOMMFC-UHFFFAOYSA-N 297.406 2.115 30 40 CEEB O=C(O)c1ccc(N/N=C/c2ccc(O)cc2O)cc1 4039328 IKFRUXGJOPWRNZ-OVCLIPMQSA-N 272.260 2.242 30 40 CEEB CCN(CC#N)C(=O)c1cc(Cl)c2c(c1)OCO2 49426953 NMSOHQPWACQXKE-UHFFFAOYSA-N 266.684 2.054 30 40 CEEB O=C(NCC#Cc1ccccc1)NCc1ccccc1O 71849860 HRQPVVKMLNJRAA-UHFFFAOYSA-N 280.327 2.243 30 40 CEEB CCC[C@H]1S/C(=N/N=C/c2ccc(O)cc2)NC1=O 68719188 GDPVEXQDYWQKRY-GYBQTFJISA-N 277.349 2.114 30 40 CEEB C#CCNC(=O)c1cc(C2CC2)nn1-c1ccccc1 8156794 ZLCWENRDDMKIMM-UHFFFAOYSA-N 265.316 2.113 30 40 CEEB CC(=O)N1CCCN(c2cc(Cl)ccc2C#N)CC1 62790046 MOVHDMDAZPSJOQ-UHFFFAOYSA-N 277.755 2.270 30 40 CEEB CC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)NC1=O 39843723 MJPIGZJVWFOHIX-KYJZABPNSA-N 277.349 2.027 30 40 CEEB CCC(=O)N1CCCC[C@H]1C(=O)[C@@H](C#N)c1ccccn1 73088497 FOXNZHNVFZRPRN-JSGCOSHPSA-N 285.347 2.049 30 40 CEEB N#Cc1nccnc1Nc1cccc(N2CCCNC2=O)c1 78508889 UPCQHURTBWZWBO-UHFFFAOYSA-N 294.318 2.012 30 40 CEEB C=CCOc1ccc(/C=N/NC(=S)NCC)cc1 48573164 LKBAPFARRISWBK-XNTDXEJSSA-N 263.366 2.069 30 40 CEEB C=CCN1CC[C@H]2[C@@H]1CCN2Cc1c(C)noc1C 96184326 XGGLAMOMZZVEOZ-GJZGRUSLSA-N 261.369 2.126 30 40 CEEB Cc1cc(OCCCS(=O)(=O)C(C)C)c(C#N)c(C)n1 95435008 UAEWIMOPKIRSAH-UHFFFAOYSA-N 296.392 2.162 30 40 CEEB O=S(=O)(N/N=C/c1ccncc1)c1ccc(Cl)cc1 5675191 QTPYGBPKTOZEEY-OQLLNIDSSA-N 295.751 2.047 30 40 CEEB N#Cc1ccc(C(=O)N[C@@H]2CCC23CCOCC3)cc1 575607787 JNNQFGPIERZRIB-CQSZACIVSA-N 270.332 2.247 30 40 CEEB N#Cc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 3152569 USTVBYLFUQCYBO-UHFFFAOYSA-N 293.238 2.267 30 40 CEEB N#Cc1ccnc(NC[C@@H](CO)c2ccccc2)c1[N+](=O)[O-] 95414971 KVHICAZGQHIXLS-ZDUSSCGKSA-N 298.302 2.049 30 40 CEEB CC[C@H](C#N)S(=O)(=O)N[C@H](C)CCc1cccc(F)c1 95439703 PPBBLDZSBOEISQ-BXUZGUMPSA-N 298.383 2.368 30 40 CEEB CN1CCc2ncnc(Oc3ccccc3C#N)c2C1 65476863 ZBKZSGLRFRMQBO-UHFFFAOYSA-N 266.304 2.128 30 40 CEEB C#CCN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O 4602291 JMRQZTWAFSWFME-XYOKQWHBSA-N 268.297 2.228 30 40 CEEB COc1ccc(Nc2ncnc3c2cnn3CCC#N)cc1 97200296 JBUPDKLSCGTFRL-UHFFFAOYSA-N 294.318 2.492 30 40 CEEB O=[N+]([O-])c1ccccc1/C=N/S(=O)(=O)c1ccccc1 18195118 CSLGDERKGLHHPA-GXDHUFHOSA-N 290.300 2.403 30 40 CEEB N#Cc1ccc(Sc2nc(-c3ccccn3)n[nH]2)nc1 71910167 GOYIPXBHWMMIAV-UHFFFAOYSA-N 280.316 2.285 30 40 CEEB C=C(Br)CN(CCC(=O)OC)C(C)C 71904916 KIYTXRHEEARHIH-UHFFFAOYSA-N 264.163 2.169 30 40 CEEB CCOC(=O)Cc1csc(N/N=C/c2ccccn2)n1 31854279 BYMVBWDHXQJNMW-OVCLIPMQSA-N 290.348 2.090 30 40 CEEB COc1ccccc1C(=O)O/N=C(\N)Cc1ccccc1 78484995 FITZWVUEIQDXLL-UHFFFAOYSA-N 284.315 2.367 30 40 CEEB C=CCOC1CC2(CCN(c3nncs3)CC2)C1 96227826 PURAEXYTXNASIX-UHFFFAOYSA-N 265.382 2.490 30 40 CEEB C=CCNc1nn(-c2cccc(C)c2C)nc1C#N 256046576 GUUDAPWLYBAUDI-UHFFFAOYSA-N 253.309 2.354 30 40 CEEB CC(C)CC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N 75104562 PQUNPLFYNABYCR-GFCCVEGCSA-N 295.383 2.004 30 40 CEEB Cc1ccccc1-c1nc2n(c(=O)c1C#N)CCS2 14608392 SPFBKTURUSKLLH-UHFFFAOYSA-N 269.329 2.196 30 40 CEEB C/C(=N\Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)O 16137172 RSSOPVDZOIRBJX-VZUCSPMQSA-N 257.633 2.121 30 40 CEEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(O)cc1 4363526 MVONTHZCTVRXNU-RIYZIHGNSA-N 258.237 2.141 30 40 CEEB C=C(C)[C@H](O)[C@@H](OC)c1c(OC)ccc2ccc(=O)oc12 14611102 DBPWCIPDCMVUFT-HOCLYGCPSA-N 290.315 2.426 30 40 CEEB biogenic,in-vitro Cc1cccc(OCCC(=O)N(C)CCC#N)c1C 34653005 ASUNGXIQRVIDCK-UHFFFAOYSA-N 260.337 2.444 30 40 CEEB Cc1cc(C)c(C#N)c(SC[C@@H]2CCCS2(=O)=O)n1 78546924 FVSFALMFTTVLQR-NSHDSACASA-N 296.417 2.239 30 40 CEEB CC(=O)Oc1ccccc1/C=C1/C(=O)C2CCN1CC2 33286256 AOAZGTPGIMCCGT-UVTDQMKNSA-N 271.316 2.248 30 40 CEEB C/C(=N\NC(=S)N1CCCCC1)c1cccc(C)n1 8665585 PVHGAKSBSCSRFX-FOWTUZBSSA-N 276.409 2.474 30 40 CEEB N#CCSCC(=O)NCc1ccccc1Cl 44911197 BLBBRFIMZWBRJF-UHFFFAOYSA-N 254.742 2.213 30 40 CEEB C=CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C 9512235 UZGCRUPXQUGEBP-UHFFFAOYSA-N 251.282 2.151 30 40 CEEB C=CCn1c(N)nnc1SCc1ccccc1C#N 12920831 JRMOVRQSKFIQHC-UHFFFAOYSA-N 271.349 2.210 30 40 CEEB Cn1cc([C@@H]2OCC[C@@H]2CNCC(C)(C)CCC#N)cn1 84325867 FSAZWMFHTPYIRR-UKRRQHHQSA-N 290.411 2.417 30 40 CEEB CCCCC[C@@H]1C[C@H](CC/C(C)=N/NC(N)=S)C(=O)O1 4610507 SSXGUTVJNGFHEM-AWOYWQDDSA-N 299.440 2.488 30 40 CEEB CC/N=C(/NC[C@H](c1cccs1)N1CCCC1)N(C)C 95959399 GUROEZDBOCGUPK-CYBMUJFWSA-N 294.468 2.412 30 40 CEEB COC(=O)/C(O)=C/C(=O)c1cc(Cl)ccc1OC 100969409 KERUHGBXMDFNFX-POHAHGRESA-N 270.668 2.146 30 40 CEEB COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)C1 1611095 RNGGDQGPILKTQU-YUMQZZPRSA-N 288.299 2.274 30 40 CEEB biogenic C#CC[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1 79205010 PRCHFUZYPJLUCW-AWEZNQCLSA-N 292.356 2.049 30 40 CEEB N#CCCN(CC1CC1)C(=O)c1c(O)cc(F)cc1F 88406001 VTUZQVXMVSNHMB-UHFFFAOYSA-N 280.274 2.436 30 40 CEEB N#Cc1ccc(SCC(=O)NC[C@H]2CCCO2)c(F)c1 96424945 BSDXFTVKVRAFIK-LLVKDONJSA-N 294.351 2.085 30 40 CEEB N#Cc1nc(-c2cccc(F)c2)oc1N1CCOCC1 96346378 YOGAPSXUZZXSMH-UHFFFAOYSA-N 273.267 2.189 30 40 CEEB CCN(CC)C(=N)N/C(N)=N/c1ccc(Cl)cc1 5561417 BBPAXKLEQHXWCH-UHFFFAOYSA-N 267.764 2.152 30 40 CEEB N#Cc1cc([N+](=O)[O-])cn(Cc2ccccc2Cl)c1=O 4727621 HYVCSNVCZGPBNA-UHFFFAOYSA-N 289.678 2.330 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)CCOc1ccccc1 42296438 MLCVVJZKLBLWRQ-CYBMUJFWSA-N 260.337 2.464 30 40 CEEB Cc1cc(C)nc(N/N=C\C2=C(O)C[C@H](C)CC2=O)n1 100125887 RQISQZHAMKABAR-IIVQSHCLSA-N 274.324 2.302 30 40 CEEB COc1ccc(N2CCN(c3oc(C)nc3C#N)CC2)cc1 27018833 MBOLKIJGCHXHHP-UHFFFAOYSA-N 298.346 2.190 30 40 CEEB Cc1nnc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)s1 9494186 IAZMYSPWEZNVLT-QMMMGPOBSA-N 288.332 2.124 30 40 CEEB CC[C@H](CC#N)NC(=O)Cc1cc(F)ccc1F 97140592 KDYNZNVDJDQWDB-LLVKDONJSA-N 252.264 2.316 30 40 CEEB CCOC(=O)/C(C(=O)c1ccccc1OC(C)=O)=C(\C)O 103629388 RCMSOYPTUZZMJR-UKTHLTGXSA-N 292.287 2.190 30 40 CEEB CN(C[C@H]1COc2ccccc2O1)c1ccc(C#N)cn1 12803887 JWHCWUJBGHQSII-ZDUSSCGKSA-N 281.315 2.229 30 40 CEEB N=C(NC(=Nc1ccccc1)Nc1ccccc1)N[N+](=O)[O-] 4115566 YNQJOKAZUUBDEO-UHFFFAOYSA-N 298.306 2.092 30 40 CEEB C=C[C@@H](O)C#CC#C[C@H](O)/C=C/CCCCCCCCO 14616228 MLGPZCOVWKAPPH-QWXUZBRKSA-N 290.403 2.180 30 40 CEEB biogenic C#CCn1c([C@@H]2CCCN2C(C)=O)nc2ccccc21 14857539 GMOQXDVESJWWPO-HNNXBMFYSA-N 267.332 2.353 30 40 CEEB C=CC/N=C(\NCc1ccco1)NCc1cnc(C)s1 75582989 IVJNFOMFQHKVQL-UHFFFAOYSA-N 290.392 2.466 30 40 CEEB N#C[C@@H]1CN(c2cccc(C(F)(F)F)c2)CC1=O 72206690 BSSNVYFHSXOHNX-MRVPVSSYSA-N 254.211 2.234 30 40 CEEB N#CCNC(=O)Cn1ccc2ccc(Br)cc21 40268168 LZFZLAIUJNEHMK-UHFFFAOYSA-N 292.136 2.044 30 40 CEEB C[C@@H]1C[C@H](CC/N=C(\N)N2CCCCCC2)CCO1 195559391 CKOMUQSZIGCKFK-ZIAGYGMSSA-N 267.417 2.382 30 40 CEEB C[C@H](NCCC(=O)Nc1ccc(C#N)cc1)[C@@H]1CCCO1 97374221 HQYXCQOAIAYHIN-WFASDCNBSA-N 287.363 2.044 30 40 CEEB CC(C)(C#N)C(=O)NC[C@](C)(O)c1ccccc1Cl 97378985 PXCRWZZKAVDOJW-AWEZNQCLSA-N 280.755 2.213 30 40 CEEB C=CCCC(=O)NCC#CCN(C)Cc1ccccc1 85470608 QYGRRBWVUYYMFL-UHFFFAOYSA-N 270.376 2.204 30 40 CEEB O=C(/C=N/Nc1ccccc1)Nc1ccccc1C(=O)O 104485 JJYMOGJBZMCAQK-MHWRWJLKSA-N 283.287 2.421 30 40 CEEB COC(=O)CN/C=C\C(=O)c1cc(Cl)ccc1Cl 6160462 ZEJPLCZSQSRVDW-PLNGDYQASA-N 288.130 2.452 30 40 CEEB C=CCn1c(S[C@@H](C)C(N)=O)nnc1-c1ccccc1 2640818 IGHLREQULNXFRF-JTQLQIEISA-N 288.376 2.097 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1COc2ccccc2O1 4330608 HYXOTGQTLCYWFF-GFCCVEGCSA-N 286.312 2.398 30 40 CEEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)Nc1nonc1N2 12391375 JXBYZXCRTMUURW-CYBMUJFWSA-N 298.302 2.361 30 40 CEEB CC/C(=N\NC(=N)N)c1cc(Cl)cc(Cl)c1O 19226203 JVBLPNGIANPEGS-OVCLIPMQSA-N 275.139 2.296 30 40 CEEB CCCCCNC(=O)[C@H](C#N)C(=O)c1scnc1C 102708274 IVFKTDONVDTINC-SNVBAGLBSA-N 279.365 2.080 30 40 CEEB Cc1nn(C)cc1C(=O)/C=C/c1ccc(C(=O)O)cc1 47380217 LOGSGTSDCMZNPW-VMPITWQZSA-N 270.288 2.323 30 40 CEEB COc1cc(C#N)ccc1Oc1ncnc2c1cnn2C 12777859 XLTOIOJAIACADC-UHFFFAOYSA-N 281.275 2.036 30 40 CEEB C[C@@H](Cc1cccs1)NC(=O)CSCC#N 65564286 PPNDHIXXCOKAIW-VIFPVBQESA-N 254.380 2.052 30 40 CEEB COc1ccc(OC)c(/C=C/C(=O)c2ccn(C)n2)c1 6828243 BHWGTKYZEPZLAZ-GQCTYLIASA-N 272.304 2.333 30 40 CEEB C#CCN1CCC(CN(C)C(=O)OC(C)(C)C)CC1 69703292 QTRVVHIQCTVVRL-UHFFFAOYSA-N 266.385 2.199 30 40 CEEB N#Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1 9688402 DOVYONGSWAHGJY-UHFFFAOYSA-N 293.282 2.105 30 40 CEEB COc1cccc2cc(/C(C)=N/N3CCOCC3)oc12 95947256 KYWADINPYNPNOE-LFIBNONCSA-N 274.320 2.498 30 40 CEEB N#Cc1ccc(N(CCO)Cc2ccsc2)nc1 76064139 GQKNPECFWDDRNI-UHFFFAOYSA-N 259.334 2.014 30 40 CEEB CCC1=C(C)C(=O)[C@H](C)C[C@]12C(=O)CC[C@H]2C(=O)O 77257437 LFDLVXYMKUPPOT-SXKNGAHQSA-N 264.321 2.372 30 40 CEEB biogenic,in-vitro N#Cc1cc(N)c(N2CCCCC2)n1C[C@@H]1CCCO1 225865248 XLIFHKFEZTVEOZ-ZDUSSCGKSA-N 274.368 2.111 30 40 CEEB N#Cc1ccccc1N1CCC[C@H](NC2CCOCC2)C1 195531005 IKOULLDYDNBLQW-INIZCTEOSA-N 285.391 2.296 30 40 CEEB C/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 95859760 PKLGUUVOXWNFSD-YHYXMXQVSA-N 258.621 2.487 30 40 CEEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCNCC2)n1 585290696 UDILGRKWKOCUFL-UHFFFAOYSA-N 294.362 2.262 30 40 CEEB COC(=O)[C@@H](C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 199987989 FJPXZQYGTLPYRT-NSHDSACASA-N 290.168 2.262 30 40 CEEB N#C[C@@H](C=O)C(=O)Nc1ccc(Cl)c(Cl)c1 5568210 ITJIOFXIESFJDM-LURJTMIESA-N 257.076 2.271 30 40 CEEB CN(Cc1ccsc1)S(=O)(=O)c1ccccc1C#N 8059564 YWGWYZABWFOCFB-UHFFFAOYSA-N 292.385 2.440 30 40 CEEB CCCOc1ccc(C(=O)/C=C(\O)C(=O)O)cc1 106679699 XKXOUTXSVPPXBS-WQLSENKSSA-N 250.250 2.185 30 40 CEEB Cc1cc(C(=O)/C=C(\O)C(=O)O)ccc1Br 106679590 YCVKWUMZJWSEPY-YHYXMXQVSA-N 285.093 2.467 30 40 CEEB N#CCNC(=O)Cc1cnc(-c2ccccc2F)s1 12409728 BHCARBDOOHYHDR-UHFFFAOYSA-N 275.308 2.131 30 40 CEEB CC[C@@](C)(C#N)NC(=O)C[C@@H]1OCCc2ccccc21 79361691 YMUQAUPYIZWZHG-HOCLYGCPSA-N 272.348 2.499 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)c2cccnc2)cc1 1418748 WCMNIGILCBJFMB-UHFFFAOYSA-N 276.317 2.084 30 40 CEEB CSCC/C(O)=N/c1nc(C(F)(F)F)n[nH]1 26252172 HQBSUXHLAKAORO-UHFFFAOYSA-N 254.237 2.165 30 40 CEEB CCNC(=S)N/N=C/c1ccc(N2CCCCCC2)o1 107635688 TVYKOVFZWZAEGD-LFIBNONCSA-N 294.424 2.478 30 40 CEEB Cn1cc([C@H]2OCC[C@@H]2CNCc2ccc(C#N)cc2)cn1 89755296 JZIXMIKIBNEGMY-WBVHZDCISA-N 296.374 2.159 30 40 CEEB Cc1cc([C@H](C#N)C(=O)c2cnc(C)s2)nc(C)n1 65530840 BLQVOANZXFCSTH-JTQLQIEISA-N 272.333 2.348 30 40 CEEB COc1c(C)ccc(F)c1B1OC(C)(C)C(C)(C)O1 306233669 CUKZFVYOHNZHMX-UHFFFAOYSA-N 266.121 2.442 30 40 CEEB COc1ccccc1C[C@@H](C)CC(=O)n1ncc(C#N)c1N 78657335 QEFBNJJJSWUWGF-LLVKDONJSA-N 298.346 2.255 30 40 CEEB C=CCNC[C@@H](O)COCCOc1ccc(C(C)C)cc1 41690178 RTWHNYQFDZWYLG-MRXNPFEDSA-N 293.407 2.342 30 40 CEEB CC(C)c1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 97940133 AEUVLFAWQSVANZ-BJMVGYQFSA-N 287.315 2.430 30 40 CEEB Cc1ccc(OCCOc2cccc(C#N)c2)c(CO)n1 96501092 CESXRYMWMRUURJ-UHFFFAOYSA-N 284.315 2.212 30 40 CEEB CCOc1ccc(-n2nc(C#N)c(N(CC)CC)n2)cc1 256047301 LSZGEABNXKRALE-UHFFFAOYSA-N 285.351 2.384 30 40 CEEB C=CCn1nnnc1S[C@@H](C)c1nc(C(C)C)no1 59962974 DOXFRXQYITUCRJ-QMMMGPOBSA-N 280.357 2.219 30 40 CEEB O=C1C2=Cc3ccccc3O[C@@]2(O)Oc2ccccc21 5822847 QACREWIERLDDMW-MRXNPFEDSA-N 266.252 2.384 30 40 CEEB CC1(C)OB([C@H](N)Cc2ccc(F)cc2)OC1(C)C 203629139 YLQBALFFKUBXBZ-GFCCVEGCSA-N 265.137 2.327 30 40 CEEB O=C1CCCC2=C1[C@H](c1ccccc1F)NC(=S)N2 5257593 CJSHYZLCQMIUNG-ZDUSSCGKSA-N 276.336 2.352 30 40 CEEB Nc1nonc1NC1=CC(=O)C[C@@H](c2ccc(F)cc2)C1 100903279 WYNDMEFHWMNURZ-VIFPVBQESA-N 288.282 2.233 30 40 CEEB O=C(O)[C@@H](/N=C\c1ccccc1)[C@H](O)c1ccccc1 104327789 XSLGZWLJBJNJJZ-LVRDFQQOSA-N 269.300 2.292 30 40 CEEB N#Cc1ccc(NCc2cc(=O)n3ccsc3n2)cc1 12557395 DMBKIDKQCDAVKO-UHFFFAOYSA-N 282.328 2.240 30 40 CEEB COC[C@@H]1CC[C@H]2[C@H](CCN2Cc2cccc(C#N)c2)O1 107204762 LYZFZVHZDKLENZ-ULQDDVLXSA-N 286.375 2.327 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCc2ccccc2C1 12799047 QSWMATFZZZPCFW-QGZVFWFLSA-N 285.391 2.099 30 40 CEEB N#Cc1cc(F)ccc1NC(=O)NCc1ccncc1 97036331 WGRLPXUCMGHUNU-UHFFFAOYSA-N 270.267 2.414 30 40 CEEB CCOS(=O)(=O)c1ccc(OC)c(Cl)c1 33854969 HVJSKOBWVFBXQW-UHFFFAOYSA-N 250.703 2.074 30 40 CEEB C#C[C@@]1(O)CCCC[C@@H]1NCCc1ccc(OC)cc1 226097729 LPGXTJJLCKXELC-DLBZAZTESA-N 273.376 2.134 30 40 CEEB C=CCON(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5082757 RICIOPZESLWNDV-UHFFFAOYSA-N 253.214 2.057 30 40 CEEB COC(=O)c1cc(-c2ccc(C)cc2)nc2c(C#N)cnn12 20605740 INSCMUPESUQFAE-UHFFFAOYSA-N 292.298 2.363 30 40 CEEB CC[C@@H]1CCCCN1CC(=O)N[C@](C)(C#N)C1CC1 105885080 WODHXFZLRWGYJF-UKRRQHHQSA-N 263.385 2.059 30 40 CEEB CC(C)[C@@H]1CCCN1C(=O)CN(C)c1ccc(C#N)cn1 71830343 ILMGVUSOLRPMOY-AWEZNQCLSA-N 286.379 2.036 30 40 CEEB C[C@H](CNc1ccc(Cl)cc1C#N)N1CCN(C)CC1 71899590 WGLNZKACKSLHDH-GFCCVEGCSA-N 292.814 2.259 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)c2csnc2C)c1 97138735 VKPHLEQBDGYDFZ-UHFFFAOYSA-N 296.373 2.453 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)CN(C)Cc1cccc(F)c1 97473111 TZZGJOHAXMCYEA-CYBMUJFWSA-N 291.370 2.266 30 40 CEEB C[C@H](Sc1ccccc1O)C(=O)N(C)CCC#N 89368835 AWYGFTCBWTXETD-JTQLQIEISA-N 264.350 2.245 30 40 CEEB Nc1ccccc1S(=O)(=O)OC1CCCCC1 20155273 ZWKVPPCLGWERMK-UHFFFAOYSA-N 255.339 2.307 30 40 CEEB N#Cc1ccccc1CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1 409381172 RYHUAEVFESVEEQ-APYUEPQZSA-N 292.338 2.255 30 40 CEEB Cc1cc2c(=O)n(C[C@H](C#N)CCC#N)cnc2cc1F 182318943 JSQYTXVYOVNWEJ-NSHDSACASA-N 284.294 2.288 30 40 CEEB C#CCN(C(=O)c1ccc2nnc(C)n2c1)C1CCCCC1 84296989 HVVNYJDAPBJJLM-UHFFFAOYSA-N 296.374 2.446 30 40 CEEB N/C(=N\C1CCCCC1)Nc1ncccc1[N+](=O)[O-] 225240804 VAMXNIRDSRYKRB-UHFFFAOYSA-N 263.301 2.049 30 40 CEEB O/C(=N\c1ncn[nH]1)[C@@H]1CCCN1Cc1ccc(F)cc1 81938068 SHRMVPNHDHZMDX-LBPRGKRZSA-N 289.314 2.196 30 40 CEEB COCCCCCS(=O)(=O)c1ccccc1C#N 95426037 XXMYXHMMFGILPM-UHFFFAOYSA-N 267.350 2.149 30 40 CEEB N#Cc1c[nH]c(C(=O)Nc2nc3c(s2)C(=O)CCC3)c1 72312161 GSWGTPBIEDPNNC-UHFFFAOYSA-N 286.316 2.114 30 40 CEEB CC(C)Cc1noc(CN2CCC(C)(C#N)CC2)n1 96002340 HXEDQRHDUFXVPK-UHFFFAOYSA-N 262.357 2.394 30 40 CEEB CSc1nncc(/C(C)=N\Nc2ccccc2)n1 7043706 YALMAOZXWDQBIS-DHDCSXOGSA-N 259.338 2.430 30 40 CEEB NC1=C([N+](=O)[O-])[C@H](c2ccccc2)C2=C(CCCC2=O)O1 481891 KXAQQNNZSGOHNB-GFCCVEGCSA-N 286.287 2.212 30 40 CEEB CCc1nnc(N/N=C\c2cccc(Cl)c2Cl)n1N 33562755 WYPZFEZYDQQALS-UUASQNMZSA-N 299.165 2.307 30 40 CEEB COc1ccc2c(c1)C(=O)/C(=C/c1cnn(C)c1)CO2 24361724 ONVFCFKBNDYEHU-VZUCSPMQSA-N 270.288 2.087 30 40 CEEB CCCCSCCC(=O)NC1(C#N)CCN(C)CC1 78869027 GWBZAWRMMJNNSD-UHFFFAOYSA-N 283.441 2.014 30 40 CEEB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)C)C2 2292542 VYQNSMBYUGCTBM-JMSVASOKSA-N 254.394 2.451 30 40 CEEB CC(C)[C@H](/N=C(\S)Nc1ccccc1)C(=O)O 8691544 SHPIPEIGMKCMEE-JTQLQIEISA-N 252.339 2.494 30 40 CEEB Nc1cc(N)nc(S[C@@H]2CCCCCC/C2=N/O)n1 100965047 QIHPHKVBBXBIPJ-QQWZZVHASA-N 281.385 2.286 30 40 CEEB N#CC1(CN2CCC[C@H](CNC(=O)c3ccccc3)C2)CC1 95452718 KLMSXCADMHTVGK-OAHLLOKOSA-N 297.402 2.432 30 40 CEEB O=C(NCC#Cc1ccccc1)[C@@H]1Cc2ccccc2O1 12980225 TZHDBAGYHMZWKX-KRWDZBQOSA-N 277.323 2.158 30 40 CEEB Cc1ccc(-n2nnnc2SCCC#N)cc1C 5171112 QBOYBAHXOWQQNE-UHFFFAOYSA-N 259.338 2.285 30 40 CEEB N#Cc1ccc(N2CCC(C(=O)N3CCCCC3)CC2)nc1 14135347 ANDPSLLCOLKIIA-UHFFFAOYSA-N 298.390 2.182 30 40 CEEB Cc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)o2)n[nH]1 5626023 HUEJMSNIYKFAEE-AWNIVKPZSA-N 288.336 2.423 30 40 CEEB CNC(=O)[C@@H](C#N)C(=O)C[C@H](C)C1CCCCC1 71892410 SVFXJFQDUNNIEP-JQWIXIFHSA-N 250.342 2.048 30 40 CEEB C=CCCC(=O)N[C@@H]1CCCCC[C@H]1C(=O)OC 88269147 YNHKAHQVOJLBSC-VXGBXAGGSA-N 253.342 2.191 30 40 CEEB Cc1cc(C(=O)NC(C)(C)C#N)nn1-c1ccc(F)cc1 95991422 TZLBUOPXSGVOGA-UHFFFAOYSA-N 286.310 2.352 30 40 CEEB COc1ccccc1/N=C\c1ccc(OCC(N)=O)cc1 408805471 KJIOPHBTSQYDBO-ZDLGFXPLSA-N 284.315 2.310 30 40 CEEB Cc1ccc(-c2ccc(C(=O)NO)o2)c([N+](=O)[O-])c1 226289957 XSNFCCRXPDUGSO-UHFFFAOYSA-N 262.221 2.282 30 40 CEEB COC(=O)N1CCC(Nc2cccc(F)c2C#N)CC1 48983032 JFBQZGXPRIVKFR-UHFFFAOYSA-N 277.299 2.340 30 40 CEEB C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C[C@@H]1C=CCC1 96065768 HVYRUWGJUFYLAZ-JYYAWHABSA-N 291.391 2.304 30 40 CEEB COc1cccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O 3153863 AOUCOLYAGFLYJD-LZYBPNLTSA-N 283.287 2.321 30 40 CEEB N#Cc1ccc(C(=O)C(=O)c2ccc(C#N)cc2)cc1 135829530 MXWFKRLTIMWOFB-UHFFFAOYSA-N 260.252 2.496 30 40 CEEB C#Cc1cccc(NC(=O)/C=C/c2cnn(C)c2)c1 23010066 SOHOFGVMUCFZDA-BQYQJAHWSA-N 251.289 2.053 30 40 CEEB C[C@H](Oc1ccccc1C#N)C(=O)NC1CCCC1 3514034 LJBQDEPQHXHLEY-NSHDSACASA-N 258.321 2.384 30 40 CEEB CC(C)(C)C(=O)NC1CCN(c2cc(C#N)ccn2)CC1 2087121132 ZSJNVBWOAOHFFA-UHFFFAOYSA-N 286.379 2.084 30 40 CEEB N#C[C@@]1(NC(=O)[C@H]2Cc3ccccc3S2)CCSC1 78597156 MJCRGNBMCLGTTQ-OCCSQVGLSA-N 290.413 2.219 30 40 CEEB C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCC 34986505 MUWAMLYKLZSGPE-ZANVPECISA-N 255.314 2.019 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)c1c(F)cccc1F 58282403 MSOVBIZLQIDVBV-UHFFFAOYSA-N 293.317 2.354 30 40 CEEB Cc1ocnc1CNc1ccc([N+](=O)[O-])c(C#N)c1 97145355 XUVBLTQNHUXVIB-UHFFFAOYSA-N 258.237 2.375 30 40 CEEB CC(C)(C)c1ccc(C(=O)Cn2cnc(C#N)n2)cc1 14143344 FGCGEYCYAUVDBL-UHFFFAOYSA-N 268.320 2.330 30 40 CEEB C=CCNC(=O)[C@H](C)N1CCCC[C@H](SCC)C1 71899671 RIQBLBMEUQTHTB-STQMWFEESA-N 270.442 2.285 30 40 CEEB CCOC(=O)c1ccc(N2CCCCC2=O)cc1C#N 199818154 YPHGENWYALEQOJ-UHFFFAOYSA-N 272.304 2.252 30 40 CEEB CCNC(=NCc1cccc(-c2nccn2C)c1)NCC 195548757 HMWNFLWBIAWCCG-UHFFFAOYSA-N 285.395 2.162 30 40 CEEB N#Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CCN3CC2CC2)c1 96184413 GNJGCSJVPNSGQS-DLBZAZTESA-N 295.386 2.257 30 40 CEEB C[C@@H](c1ccccn1)N1CCN(Cc2ccc(C#N)o2)CC1 155060925 PDMKFCXLJDPBHK-AWEZNQCLSA-N 296.374 2.425 30 40 CEEB C[C@H]1CO[C@H](C)CN1CCC(=O)Nc1sccc1C#N 27643414 INEOJYWVNZWDAC-WDEREUQCSA-N 293.392 2.058 30 40 CEEB N#C[C@H](C(=O)c1ccc(F)cc1)C(=O)N1CCCCC1 103502389 OQZQKLYLVDIMOR-CYBMUJFWSA-N 274.295 2.161 30 40 CEEB C=CCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 23623589 UHOQICPIENLNKB-UHFFFAOYSA-N 293.798 2.353 30 40 CEEB CCCCC[C@H]1C[C@@H](C/C(C)=N/NC(N)=S)C(=O)O1 12419705 PRQLSEQBFCHARA-JDTFSJQSSA-N 285.413 2.098 30 40 CEEB C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S 3030863 CQSQCAZYVWPAGF-WDZFZDKYSA-N 293.369 2.485 30 40 CEEB C[C@H]1CN(CCOc2ccc(C#N)cc2)[C@@H](C)CO1 106048973 YWCNYWFCAPZMHV-STQMWFEESA-N 260.337 2.046 30 40 CEEB N#Cc1c(N2CCOCC2)cc(-c2cccs2)oc1=O 35245756 IDRLEFMNOGKRNQ-UHFFFAOYSA-N 288.328 2.077 30 40 CEEB COC(=O)/C(C#N)=N/Nc1ccc(Cl)c(Cl)c1 12137075 GBGWAHHSBYXDQD-OQLLNIDSSA-N 272.091 2.458 30 40 CEEB COC(=O)COc1nc(C(C)C)c2c(c1C#N)CCC2 13690298 ARZQMDVDGWFWQT-UHFFFAOYSA-N 274.320 2.117 30 40 CEEB Cn1cc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cn1 6925527 NHUQIZNTNYZYGF-AATRIKPKSA-N 257.249 2.224 30 40 CEEB CN(C)C(=NCC1(c2c(F)cccc2F)CC1)N(C)C 97032419 ATLBJHYTIBTTDC-UHFFFAOYSA-N 281.350 2.476 30 40 CEEB N#Cc1ccc(OCCN2CCOC[C@@H]2C2CC2)cc1 90008814 YBLZYXPAGDTQJH-MRXNPFEDSA-N 272.348 2.048 30 40 CEEB C#CCC(C)(C)COC(=O)c1ccc(-n2cnnc2)cc1 97050270 ZNUGRSAURYXLBV-UHFFFAOYSA-N 283.331 2.474 30 40 CEEB C=CCNC(=O)[C@H](C)OC(=O)c1cc2ccccc2[nH]1 7301677 SBYUHMWNKWKASL-JTQLQIEISA-N 272.304 2.015 30 40 CEEB C=CCO[C@H](C)C(=O)N1CCCC[C@@H]1Cn1cc(C)cn1 71866061 IDNAAGJRTNVKHK-HUUCEWRRSA-N 291.395 2.164 30 40 CEEB C=CCn1nnnc1SCc1ncc(C)c(OC)c1C 71905497 AZHGUNXKBAAHIO-UHFFFAOYSA-N 291.380 2.172 30 40 CEEB N#Cc1cc(NC(=O)[C@@H]2CCn3ccnc3C2)ccc1F 95431883 PRHKZXLDACQLBO-SNVBAGLBSA-N 284.294 2.095 30 40 CEEB C#CCOC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1 216729112 PTCJOVIKVWAUSU-UHFFFAOYSA-N 277.283 2.415 30 40 CEEB C=CCOC(=O)c1cc(Br)c2n[nH]nc2c1 73633970 KRRHLTWMPYKFEJ-UHFFFAOYSA-N 282.097 2.063 30 40 CEEB N#Cc1ccc(NCC(=O)NCc2ccccc2)cc1 15122418 IOOXSHRCXVJLHP-UHFFFAOYSA-N 265.316 2.287 30 40 CEEB CC(C)(C)OC(=O)N1CCCC[C@@H]1COC[C@H]1CO1 95095863 PHBQNKRCFUEFOR-NEPJUHHUSA-N 271.357 2.191 30 40 CEEB Cc1noc([C@@H]2CCCN(c3ccc(C#N)nc3)C2)n1 91455183 URJPVBIRDYSXDZ-LLVKDONJSA-N 269.308 2.029 30 40 CEEB C=CCCn1cc(CNc2nccc(C)c2[N+](=O)[O-])nn1 585141979 KHMURBTVGUGERH-UHFFFAOYSA-N 288.311 2.078 30 40 CEEB N/C(CC(=O)Nc1cc(Cl)cc(Cl)c1)=N\O 14807875 SWFYKFORAPPHFG-UHFFFAOYSA-N 262.096 2.068 30 40 CEEB CC1CCN(CCNC(=O)c2ccc(C#N)cc2)CC1 36393014 PUFPCHRCDLDMNG-UHFFFAOYSA-N 271.364 2.020 30 40 CEEB N#Cc1cnc(NC[C@H]2CCCOC2)c(Cl)c1 171068750 XLMFOBAUSCOXGW-SECBINFHSA-N 251.717 2.445 30 40 CEEB CCOC(=O)Cc1csc(N/N=C/c2ccncc2)n1 31854283 LREAFBVXPAHGAC-OVCLIPMQSA-N 290.348 2.090 30 40 CEEB N#Cc1ccc(CN[C@@H]2CCCN(c3ncccn3)C2)cc1 42797460 VIQSZXCIVOOFFY-MRXNPFEDSA-N 293.374 2.107 30 40 CEEB COC(=O)C1=C(C)N(C)C(=O)N(C)[C@H]1c1cccc(C#N)c1 10353515 SUAUJMFSZHFMID-AWEZNQCLSA-N 299.330 2.044 30 40 CEEB C=CCc1cccc(/C=C2\NC(=S)N(CC)C2=O)c1O 102437116 CATOVISUFNFPTG-XFXZXTDPSA-N 288.372 2.198 30 40 CEEB Cc1ccc(-n2nnnc2S[C@@H](C)C#N)c(C)c1 3367896 XLTATDQNKUFKBL-JTQLQIEISA-N 259.338 2.283 30 40 CEEB CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccccc1[N+](=O)[O-] 48423336 XJBYHVRCLGJPGO-MRVPVSSYSA-N 286.309 2.286 30 40 CEEB CCCNC(=O)CNc1c(Cl)cccc1C#N 89960188 HOPLVKWSWFAJPQ-UHFFFAOYSA-N 251.717 2.150 30 40 CEEB Cc1nc([C@@H]2CCCN2CCOc2ccccc2C#N)no1 75573126 GFHHKRICKHEISR-AWEZNQCLSA-N 298.346 2.466 30 40 CEEB N#Cc1c(F)cccc1NCCC(=O)NCc1ccccn1 97108422 GXZNPKXDQZSBGD-UHFFFAOYSA-N 298.321 2.211 30 40 CEEB O=C1CCCCN1[C@H](/C(O)=N/c1ncn[nH]1)c1ccccc1 76691753 QJHPNQRTQLMAER-ZDUSSCGKSA-N 299.334 2.147 30 40 CEEB COc1c(Br)c(C#N)c(OC)c2c1OCO2 35324979 QEBSGPAPUKAXNU-UHFFFAOYSA-N 286.081 2.067 30 40 CEEB Cc1noc(C)c1/C=C1/SCCN1C(=O)CC#N 225249262 JDRWFZBAPMPAII-KPKJPENVSA-N 263.322 2.079 30 40 CEEB C#CCOC(=O)c1cc(N)ccc1N1CCC(C)CC1 226278757 OZDQGBWKFZGHKB-UHFFFAOYSA-N 272.348 2.295 30 40 CEEB O=[N+]([O-])c1cc2c(cc1/C=N/N=C\c1ccco1)OCO2 5030342 NVEJCPWPUPYQAE-QSPLRUFESA-N 287.231 2.370 30 40 CEEB CC(C)(CO)/N=C/c1cc(Br)ccc1O 18066590 AUPWOMNTJBYEBQ-AWNIVKPZSA-N 272.142 2.345 30 40 CEEB Cc1ccccc1CN1CCN(C(=O)C(C)(C)C#N)CC1 42106214 QCIMOCYMECWIAD-UHFFFAOYSA-N 285.391 2.189 30 40 CEEB CCOC(=O)[C@H](C#N)[C@H](C#N)c1ccc(OC)c(OC)c1 1706088 MABKLJOAFUUOFK-VXGBXAGGSA-N 288.303 2.014 30 40 CEEB CCCCCCCCCNC(=O)C(=O)NC(C)C 105517351 KGTCUKBJNSTSMZ-UHFFFAOYSA-N 256.390 2.378 30 40 CEEB N#Cc1ccc(C(=O)OCCN2CCCCCC2=O)cc1 61087145 UMEHXUGPIQBERZ-UHFFFAOYSA-N 286.331 2.118 30 40 CEEB CSc1nc(C)c(C(=O)C[n+]2ccccc2)cc1C#N 3201686 ZGEMYBUIKZJSRN-UHFFFAOYSA-N 284.364 2.154 30 40 CEEB Cn1c(SCC#N)nc2sc3c(c2c1=O)CCCC3 3531927 SLMLGLIZSDNRFD-UHFFFAOYSA-N 291.401 2.489 30 40 CEEB COC1(CNc2ccc([N+](=O)[O-])c(C#N)c2)CCOCC1 97145251 RNUNIEYTVJWYMK-UHFFFAOYSA-N 291.307 2.074 30 40 CEEB CC1(C)OB(c2cccc(-n3ccnc3)c2)OC1(C)C 307540714 AFLITMKDWQVQML-UHFFFAOYSA-N 270.141 2.172 30 40 CEEB N#Cc1ccc(CN2CCCC[C@@H]2C2OCCO2)cc1 69483726 NPORNJNTRBDXOX-OAHLLOKOSA-N 272.348 2.286 30 40 CEEB CCCCCCCC[S@](=O)[C@@H]1CCS(=O)(=O)C1 8686674 LVQLIPAPFDQCOI-MLGOLLRUSA-N 280.455 2.283 30 40 CEEB N#CC1(CN2CCC[C@@H](CNC(=O)c3ccccc3)C2)CC1 95452717 KLMSXCADMHTVGK-HNNXBMFYSA-N 297.402 2.432 30 40 CEEB C#CCNC(=O)[C@H](C)S[C@@H](C)c1nc(CCCC)no1 89954877 YRVYFVIVQHMGJJ-QWRGUYRKSA-N 295.408 2.344 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(C#N)ccn2)C1 72203336 BINARTBENDFFCN-LBPRGKRZSA-N 288.351 2.375 30 40 CEEB O=C(ON=C1CCCCC1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 221933011 PNBKPFSEHWMYCD-DJIHRAIXSA-N 277.320 2.373 30 40 CEEB CC(C)c1ccc2c(c1)/C(=N\N1CCN(C)CC1)C(O)=N2 40161626 XYGBYDLCLDFDKR-UHFFFAOYSA-N 286.379 2.363 30 40 CEEB C[C@]1(CO)CCC[C@@]2(C)[C@@H]1C[C@H](O)C1=CC(=O)CC[C@@H]12 85614328 ZAYXCFZRTAJXMC-FIDHJVLJSA-N 278.392 2.462 30 40 CEEB O=C1[C@@H](c2ccccc2)NC(=S)N1/N=C/c1ccccc1 96346138 UOTSYSRAEHKINS-SWEABUAFSA-N 295.367 2.479 30 40 CEEB FC(F)(F)[C@H](OC[C@H]1CO1)c1ccc2c(c1)OCO2 95096004 UVESMLVXHZUOJH-LDYMZIIASA-N 276.210 2.434 30 40 CEEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)CCN2C1 96249533 FCMVZQFNKRKTMF-GOEBONIOSA-N 276.380 2.049 30 40 CEEB CCc1ccc(C(=O)OCc2ccnc(C#N)c2)o1 72314151 VXCMRVYFUNUEQC-UHFFFAOYSA-N 256.261 2.466 30 40 CEEB CC(C)(C)c1csc(Cn2c(N)nc(C#N)c2C#N)n1 95410291 XMPOQHCKZJROJQ-UHFFFAOYSA-N 286.364 2.011 30 40 CEEB O=C1C(=CN2CC[C@H]3CCCN3C2)C(=O)c2ccccc21 15930180 NPQVVUCLCIHLRP-GFCCVEGCSA-N 282.343 2.077 30 40 CEEB N#Cc1ccc(C(=O)NCCN2CCCCCC2)cc1 32817502 NZVOVMFWRDYIHO-UHFFFAOYSA-N 271.364 2.164 30 40 CEEB CCOC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 5027196 BAPISZOVMYVDEQ-UHFFFAOYSA-N 276.337 2.095 30 40 CEEB CC(NCc1nc2ccccc2[nH]1)=C1C(=O)CCCC1=O 100168105 KNUVAYGGPWEFHY-UHFFFAOYSA-N 283.331 2.249 30 40 CEEB N#Cc1ccccc1NS(=O)(=O)c1ccccc1 155041 RVGDWOOVHPEPNQ-UHFFFAOYSA-N 258.302 2.359 30 40 CEEB C=CCN1C(=O)S[C@H](Cc2cccc(OC)c2O)C1=O 1402328 GYKUKHSYLHJQMZ-LLVKDONJSA-N 293.344 2.193 30 40 CEEB C=CCNC(=O)[C@@H](C)OC(=O)c1cc(Cl)ccc1OC 7632960 TYSJOAQQYRLIGC-SECBINFHSA-N 297.738 2.196 30 40 CEEB CCc1ccc(S(=O)(=O)N[C@@H](C#N)C(C)C)cc1 57554533 UIBPKOCPXCSWQI-ZDUSSCGKSA-N 266.366 2.075 30 40 CEEB CCc1c(C(=O)NCC#N)cnn1-c1cccc(Cl)c1 60336352 KKTOHTTUUQZYDI-UHFFFAOYSA-N 288.738 2.341 30 40 CEEB C=C(Br)CSc1nnnn1C(C)C 60428405 WNABPUJJHDXVLO-UHFFFAOYSA-N 263.164 2.255 30 40 CEEB CNC(=O)[C@@H]1CCC[C@@]12CCN(Cc1ccc(C#N)cc1)C2 108532103 ZJEHUXZSHPGIBN-WMZOPIPTSA-N 297.402 2.296 30 40 CEEB Cc1ccc2cccc(C(=O)N[C@@H](C#N)[C@@H]3CCOC3)c2n1 95400506 BVRKUWJPDCPSIN-HIFRSBDPSA-N 295.342 2.202 30 40 CEEB N#C[C@@H]1[C@H](C#N)N2CCCN2[C@H]1c1ccc(Cl)cc1 19169263 QAAHEEMRGUMKBO-RDBSUJKOSA-N 272.739 2.349 30 40 CEEB CN(C)[C@H](CNC(=O)c1cccc(C#N)c1)c1ccco1 3413550 HZCOJOLZQKIVSC-CQSZACIVSA-N 283.331 2.184 30 40 CEEB N#Cc1cc(F)ccc1CN(CCCO)CC(F)(F)F 66501551 OPPNMTKNWRRQHP-UHFFFAOYSA-N 290.260 2.444 30 40 CEEB CC(=O)O[C@](C)(C#CCN1CCCCC1)C(C)C 4991163 MVSSATPYPPRCCN-OAHLLOKOSA-N 251.370 2.454 30 40 CEEB CCOC(=O)C1=C(C)O/C(=C\c2ccccc2)C1=O 17105761 UGCXHXVVHGRNMM-XFXZXTDPSA-N 258.273 2.464 30 40 CEEB C#CCNC(=O)[C@H]1C[C@H]1c1cccc(Br)c1 89261769 OWCBRUPCYHTNER-RYUDHWBXSA-N 278.149 2.302 30 40 CEEB N#C[C@H]1C(=S)N[C@@]2(C(=O)Nc3ccccc32)C2=C1CCC2 3852157 DLBCYWUPKRCDPL-HWPZZCPQSA-N 295.367 2.385 30 40 CEEB biogenic C=CCCOC(=O)c1ccc(-n2cncn2)cc1C 76872580 JZOROIOTQTVRKR-UHFFFAOYSA-N 257.293 2.309 30 40 CEEB C=CC[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(F)(F)F 43464620 BPXIPZOEAXQHNJ-SNVBAGLBSA-N 283.246 2.473 30 40 CEEB Cc1ccc(-c2nc(C#N)c(N3CCC[C@@H](O)C3)o2)cc1 96346403 FPPKQTJRGKQICX-CYBMUJFWSA-N 283.331 2.483 30 40 CEEB C[C@H]1CCC[C@](C#N)(NC(=O)[C@@H](C)n2cccn2)C1 96408485 SCEQJKBJFPRFTH-SCRDCRAPSA-N 260.341 2.033 30 40 CEEB CN(C)CC(CN(C)C)C(=O)/C=C/c1ccccc1 1581519 LDBAJGGBMPCEDJ-ZHACJKMWSA-N 260.381 2.008 30 40 CEEB N#Cc1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1 5263023 UGZLRGUIQWXSSQ-UHFFFAOYSA-N 292.298 2.452 30 40 CEEB CN(CC(=O)NC1CCCC1)Cc1cccc(C#N)c1 32825398 SBSNHICKMONUNV-UHFFFAOYSA-N 271.364 2.049 30 40 CEEB Cc1nc(CN2CCN(c3ncccc3C#N)CC2)cs1 22102133 BZWBEYUZPNUYFA-UHFFFAOYSA-N 299.403 2.040 30 40 CEEB C[C@H](C#N)CN(C)c1ncnc2c1cnn2-c1ccccc1 40527839 VJHMGTCSEAQIJF-GFCCVEGCSA-N 292.346 2.411 30 40 CEEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC[C@@H]1CCOC1 40514304 PEHIPNPQEAUYQF-LBPRGKRZSA-N 299.330 2.017 30 40 CEEB CCNC(=S)N/N=C/C=C/c1ccc(OC)cc1 6594444 DRVRECTYBYUWGB-DPTKGTOLSA-N 263.366 2.178 30 40 CEEB Cc1ccccc1/C=N/NS(=O)(=O)c1ccccc1 2807114 FFOOCELVZMCRRF-RVDMUPIBSA-N 274.345 2.307 30 40 CEEB C[C@@H](C#N)NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-] 96009652 UOQFECLKANGERN-ZETCQYMHSA-N 299.739 2.369 30 40 CEEB N#CC1(NC(=O)Cc2ccc3c(c2)CCCC3)CCOCC1 96406424 UKVLQYOQVRVSHF-UHFFFAOYSA-N 298.386 2.297 30 40 CEEB CC/N=C(/NCCC1=CCOCC1)N[C@@H]1CCCSC1 95974272 OIFNBCUYZVNRAE-CQSZACIVSA-N 297.468 2.174 30 40 CEEB CN(CC#CCNC(=O)c1ccco1)Cc1ccccc1 75165143 BRGOIVMSDHTMAB-UHFFFAOYSA-N 282.343 2.145 30 40 CEEB FC(F)n1ccnc1CCN/C(=N/C1CC1)N1CCCC1 69897334 ANECYVCAWFQWCP-UHFFFAOYSA-N 297.353 2.025 30 40 CEEB C(=N/N=C1/CCCCCN1)\c1ccc2c(c1)OCO2 265408 HBOWBTJZEHFTPP-CXUHLZMHSA-N 259.309 2.311 30 40 CEEB CCc1nc(C#N)c(N/N=C/c2ccccc2[N+](=O)[O-])o1 15230884 ZMDXMJYGIOHYOB-OVCLIPMQSA-N 285.263 2.463 30 40 CEEB C[C@@]1(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CCC(=O)O1 163758 CLFNMMZWWBGEOG-GBXSZLQWSA-N 275.260 2.273 30 40 CEEB CN(Cc1ccc(C#N)cc1F)C1CN(c2ccccn2)C1 1888854733 ZLPOTMFMJQJKQI-UHFFFAOYSA-N 296.349 2.413 30 40 CEEB C#Cc1cccc(NC(=O)NCCCn2ccnc2)c1 43986362 VIHBAEOWNRQNDI-UHFFFAOYSA-N 268.320 2.076 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cc1 102318901 PZUPHRFHGFOIGG-GHMKZFAXSA-N 278.377 2.449 30 40 CEEB CC(C)c1ccc([C@@]2(C)NC(=O)N(CCC#N)C2=O)cc1 14135266 LAVOXKCHWLZXTH-MRXNPFEDSA-N 285.347 2.491 30 40 CEEB S=C(NCc1ccccc1)N/N=C/c1cccnc1 6889840 ODBAVVWEGBXREH-GZTJUZNOSA-N 270.361 2.080 30 40 CEEB N#Cc1cc2nc(S)n(C[C@H]3CCCO3)c2cc1C#N 15083044 QZZNTOCRGKAQMR-LLVKDONJSA-N 284.344 2.247 30 40 CEEB Cc1nn(Cc2cccc(F)c2F)c(=O)c(C#N)c1C 8251588 ZASRMJHXXFFHRR-UHFFFAOYSA-N 275.258 2.058 30 40 CEEB C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCC#N 71890259 JQEAURQERLVZCI-LBPRGKRZSA-N 267.373 2.231 30 40 CEEB C[C@@H](C#N)CNC(=O)CNc1cccc(C(F)(F)F)c1 71903949 KZLFCEQZEYBMIS-VIFPVBQESA-N 285.269 2.393 30 40 CEEB Cc1c(CNC[C@H]2CCO[C@@H]2C(C)C)cc(C#N)n1C 97165757 DDANMWXICHHFNB-CZUORRHYSA-N 275.396 2.356 30 40 CEEB CC[C@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225791708 FVXPDCZAYPWEKC-HNNXBMFYSA-N 290.319 2.237 30 40 CEEB CCCn1nnnc1CSc1ccc(C#N)cc1F 96422160 DQSVPDHIWLCSSI-UHFFFAOYSA-N 277.328 2.386 30 40 CEEB C[C@@](O)(CNC(=O)C1(C#N)CCCC1)c1cccs1 96444452 WBYBOOSQDTVQRZ-CYBMUJFWSA-N 278.377 2.156 30 40 CEEB C=CCCS(=O)(=O)Nc1ccc(C(F)(F)F)nc1 90166889 WVXMFEGVAFVXBG-UHFFFAOYSA-N 280.271 2.418 30 40 CEEB C=CCCN1CCC(Oc2ncc(F)cn2)CC1 1888834212 WSSQNHVNUVGBJA-UHFFFAOYSA-N 251.305 2.035 30 40 CEEB C#C[C@](O)(c1ccccc1)c1ccc(N2CCOCC2)cc1 1728423 QYFQIRGYFJJVNQ-IBGZPJMESA-N 293.366 2.392 30 40 CEEB O=C(N=C1N[C@H]2CCCC[C@@H]2N1)c1ccc(Cl)cc1 54104322 CHDLHSMSKMLNKX-RYUDHWBXSA-N 277.755 2.340 30 40 CEEB C#CCN1CCC[C@H]1COC(=O)c1sccc1OC 95440711 MJCBZHLWIDGCTK-NSHDSACASA-N 279.361 2.011 30 40 CEEB C[C@H]1C[C@H]2O[C@H]2C[C@@H]1COC[C@@H]1CC[C@H]2O[C@@H]2C1 100250463 WQMIMIXFXIXJCD-SQLRZLLCSA-N 252.354 2.384 30 40 CEEB COc1cc(C#N)ccc1OS(=O)(=O)c1ccccc1 12778738 NVCBLYSEKYSFRI-UHFFFAOYSA-N 289.312 2.335 30 40 CEEB C=CCn1c(S)nnc1CCN1C[C@@H](C)C[C@@H](C)C1 41689987 ORSHZYUAGFZBCO-TXEJJXNPSA-N 280.441 2.273 30 40 CEEB CC/N=C(\NCC)NCc1ccc(C)cc1N(C)C 84733778 HJACJEKFRWJKEK-UHFFFAOYSA-N 262.401 2.136 30 40 CEEB CCn1cc(N[C@@H](C(=O)OC)c2cccc(C#N)c2)cn1 97377356 WZSKJATXKRRUAY-CQSZACIVSA-N 284.319 2.101 30 40 CEEB CS(=O)(=O)c1sc(N)c(C#N)c1-c1ccccc1 96532087 ROPDIRNMCOZQSX-UHFFFAOYSA-N 278.358 2.272 30 40 CEEB CC(C)=NNc1ccc(S(=O)(=O)CCC#N)cc1 255186971 AIZGHPZPPNTLBM-UHFFFAOYSA-N 265.338 2.182 30 40 CEEB C[C@H]1CCCN(c2c(N)cc(C#N)n2C[C@H]2CCCO2)C1 260825890 MPKYRRFVBNDYRD-GXTWGEPZSA-N 288.395 2.357 30 40 CEEB Cc1cc(C#N)nc(NCCc2ccc3c(c2)OCCO3)n1 281013826 RFBIPISMUMGLOW-UHFFFAOYSA-N 296.330 2.083 30 40 CEEB COCCCC(=O)[C@@H](C#N)c1nc2ccccc2o1 54736238 IPTQOGGYMJGSBO-SNVBAGLBSA-N 258.277 2.431 30 40 CEEB C=C(Cl)CN1CCN(C2CCN(CCC)CC2)CC1 71902327 WKPBGLJQWBBNEK-UHFFFAOYSA-N 285.863 2.231 30 40 CEEB N#Cc1cc(F)c(NCCOC[C@@H]2CCCO2)c(F)c1 96406539 BBISJNXFOHCFNP-NSHDSACASA-N 282.290 2.444 30 40 CEEB CC(C)(C)NC(=O)[C@H]1CCN(c2ccc(C#N)cc2)C1 1888856684 XOFDLOWGKZAICF-ZDUSSCGKSA-N 271.364 2.299 30 40 CEEB Cc1ccc(C#N)c(N2CC[C@H](C(=O)NC(C)(C)C)C2)n1 1889068369 ZQLSMDFFEFUGNW-ZDUSSCGKSA-N 286.379 2.003 30 40 CEEB C=CCN[C@@H](CC(=O)Nc1ccc2ccccc2c1)C(=O)O 5258913 UYGRYMHGYPGENB-HNNXBMFYSA-N 298.342 2.397 30 40 CEEB CSC1(CNc2ncccc2C#N)CCOCC1 78412722 VCPMFOJGHWMVTQ-UHFFFAOYSA-N 263.366 2.277 30 40 CEEB CCC(=O)OC1=C(Cl)C(=O)c2ccccc2C1=O 1714189 WWRTVIBVPGPHRU-UHFFFAOYSA-N 264.664 2.469 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cc(F)ccc2F)C(=O)O1 44013265 QTQWPLODBFTDTB-IWZWCOEHSA-N 292.237 2.193 30 40 CEEB O=C(O)c1ccccc1N/C=C/C(=O)C(F)(F)F 3223627 YQRSWYLDDWXJEQ-AATRIKPKSA-N 259.183 2.442 30 40 CEEB CN(C)N/C(=C/C(=O)C(F)(F)F)c1ccccc1 6378966 MQBGPCSZMOCVRI-CSKARUKUSA-N 258.243 2.225 30 40 CEEB CC[C@@](C)(C#N)NC(=O)c1ccn(-c2ccccc2)n1 69394193 NSVDLXVPJVCZFQ-HNNXBMFYSA-N 268.320 2.294 30 40 CEEB CC(C)c1nc([C@@H]2CCCN(c3nccnc3C#N)C2)no1 72283112 SCCIHFNQVMVGTC-LLVKDONJSA-N 298.350 2.239 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 15525577 KBGYUCWTJCFZRI-ZIAGYGMSSA-N 268.316 2.233 30 40 CEEB CC(C)(C)[C@H](O)CNc1ccc([N+](=O)[O-])c(C#N)c1 97144852 CINYFCAVHOLOPP-GFCCVEGCSA-N 263.297 2.285 30 40 CEEB CCCCC/C=N/n1cnnc1-n1nc(C)cc1C 5614701 NNDOGFBQLPXYHP-OVCLIPMQSA-N 260.345 2.495 30 40 CEEB COc1cc(O)c(/C=N/N=C/c2ccco2)c(OC)c1 1709310 LSDZUDPKGNMYJX-BVXMOGEKSA-N 274.276 2.455 30 40 CEEB C[C@@]1(c2ccco2)NC(=O)N(Cc2cccc(C#N)c2)C1=O 22288716 QKUMSIABHJQYFR-INIZCTEOSA-N 295.298 2.118 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cccs1 147774 BIVYAARDIHEPIP-NSHDSACASA-N 260.322 2.218 30 40 CEEB C#CCNC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1 24830565 QVEZCGXEHWOBDC-VQHVLOKHSA-N 273.332 2.245 30 40 CEEB C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)Cc1ccco1 44867556 DUKDLVHXNGXKQT-CYBMUJFWSA-N 289.379 2.443 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O 2986619 MATAOXHDIABGIR-FLIBITNWSA-N 259.286 2.062 30 40 CEEB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC#N 3413213 ZUCUEQQPKQKAKU-UHFFFAOYSA-N 255.277 2.170 30 40 CEEB Cc1cc(C)cc(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c1 9988279 IANNPNAYYONNII-UHFFFAOYSA-N 283.287 2.293 30 40 CEEB CC/C(=C/C(=O)c1ccncc1)N=c1cc[nH]cc1 408751536 VAWJDXIUKIPVFJ-QBFSEMIESA-N 253.305 2.487 30 40 CEEB O=C1C=CC(=C2Nc3cccc(C(=O)O)c3N2)C=C1 39171806 CGSXULBJOMRZET-UHFFFAOYSA-N 254.245 2.129 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H](O)c2ccsc2)c1 56906158 WKOUAQVJPQAYFN-CYBMUJFWSA-N 272.329 2.083 30 40 CEEB C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CC 222747274 PEEPYGAAYDNBRI-CYBMUJFWSA-N 274.364 2.116 30 40 CEEB CN(CC#N)S(=O)(=O)c1c(Cl)cccc1Cl 195135563 XFMZHDRDIVEHLX-UHFFFAOYSA-N 279.148 2.137 30 40 CEEB C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc(F)cc1O 281341925 JXAKGAPPIRMMKB-YGRLFVJLSA-N 279.311 2.242 30 40 CEEB C=CCn1c(N)nnc1SCc1cc(F)ccc1OC 45023219 XPLHRAOQRXCAGJ-UHFFFAOYSA-N 294.355 2.486 30 40 CEEB CCN(C)C[C@@H]1CCN(c2cccc(F)c2C#N)C1 78583993 JVFXXDFBYRMIKE-LBPRGKRZSA-N 261.344 2.475 30 40 CEEB C/C(=N/OC(=O)Nc1ccccc1)c1nonc1C 16102073 ZKFOBCGCQNIRHC-ZSOIEALJSA-N 260.253 2.351 30 40 CEEB CC(C)c1nccn1CC1CN(c2ccc(C#N)cn2)C1 2087122368 SJFFRHNBMFILMT-UHFFFAOYSA-N 281.363 2.410 30 40 CEEB COC(=O)[C@H]1O[C@H]1c1cc(Br)ccc1OC 1704580 SCVONOFKCNSWGM-UWVGGRQHSA-N 287.109 2.071 30 40 CEEB C=C(C)CN(CC)C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 55206683 HKDSPQUNHJAHPC-CYBMUJFWSA-N 278.396 2.202 30 40 CEEB CCc1n[nH]c(=S)n1/N=C/c1ccc(OC)c(OC)c1 1468227 YRERDDKUTQUEDF-RIYZIHGNSA-N 292.364 2.402 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccccc1F 35085329 CCZUALJZJSDBBV-UHFFFAOYSA-N 257.330 2.412 30 40 CEEB CCCC(=O)O[C@H](C)C(=O)Nc1sccc1C#N 29994870 YLLYSBWIHJRPPR-MRVPVSSYSA-N 266.322 2.290 30 40 CEEB CC(C)COC[C@@H]1C[C@]2(C[C@@H](C)C(=O)C=C2O)C(=O)O1 12384708 UAMDZKRTLUMYQV-ZETOZRRWSA-N 282.336 2.012 30 40 CEEB biogenic CCCS(=O)(=O)/N=C(\O)c1ccc(-c2cnco2)cc1 96416201 IOKDQELHIWMEPL-UHFFFAOYSA-N 294.332 2.386 30 40 CEEB C[C@@H](NC(=O)CC1CCCCC1)C(=O)N(C)[C@H](C)CC#N 69812276 VCZUIGYEPCKEGQ-CHWSQXEVSA-N 293.411 2.222 30 40 CEEB N#Cc1cccc(C(=O)OCC2(C#N)CCOCC2)c1 97056706 NDSHRRZKYWOYCA-UHFFFAOYSA-N 270.288 2.035 30 40 CEEB COc1ccc(F)cc1CS(=O)(=O)CCCC#N 97164103 NLICLGQNWIXDAG-UHFFFAOYSA-N 271.313 2.053 30 40 CEEB CC1=CC(=O)C[C@H](C)[C@]12CC[C@H]([C@](C)(O)CO)C2 85637445 FWLWCLDHPUPCHO-VIRABCJISA-N 252.354 2.071 30 40 CEEB endogenous,in-man COC(=O)COCCC(F)(C(F)(F)F)C(F)(F)F 1083809186 URKGHYZKNMFYCB-UHFFFAOYSA-N 286.143 2.399 30 40 CEEB C=CCSCC(=O)Nc1ncn(Cc2ccccc2)n1 49519837 NBJBGFBJWJJFEU-UHFFFAOYSA-N 288.376 2.184 30 40 CEEB COc1cccc(N2CCN(c3ccc(C#N)nc3)CC2)c1 301596077 SBSJTUOSDVHVMR-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1 5167277 QHMVDJGMBDTIEY-DHMWGJHJSA-N 266.337 2.164 30 40 CEEB biogenic,in-vitro O=C(/C=C\C(=O)C1CCC(O)CC1)c1ccc(O)cc1 17301211 VTXXIDACJYSMRO-KTKRTIGZSA-N 274.316 2.251 30 40 CEEB C=CCOc1ccccc1C(=O)Nc1ccn(C)n1 32455399 RIAJASKJHPJLAB-UHFFFAOYSA-N 257.293 2.237 30 40 CEEB CCOC(=O)C1=C(C)O/C(=C/c2ccccc2)C1=O 1866836 UGCXHXVVHGRNMM-FMIVXFBMSA-N 258.273 2.464 30 40 CEEB C[C@H]1C[C@H]2O[C@H]2C[C@@H]1COC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C 4411161 GRWFFFOEIHGUBG-CSNUFCIDSA-N 280.364 2.157 30 40 CEEB in-vitro CC(C)(C)/C(O)=N/S(=O)(=O)Cc1ccccc1C#N 48505030 COERPAXMSIKMII-UHFFFAOYSA-N 280.349 2.391 30 40 CEEB N#Cc1cc2c(=O)n(C3CCCCCC3)ccc2[nH]c1=O 6161465 GBGVUTWFBRKHMJ-UHFFFAOYSA-N 283.331 2.457 30 40 CEEB Cc1ccc(C(=O)Nc2nc(C#N)c(C#N)[nH]2)c(C)c1 69453294 LYQVKLILOJOKFR-UHFFFAOYSA-N 265.276 2.022 30 40 CEEB C[C@@H](CO)NC(=O)c1ccccc1Oc1ccccc1C#N 97047201 KQGHUVKWARTZLZ-LBPRGKRZSA-N 296.326 2.461 30 40 CEEB C=CCOc1ccccc1C(=O)N[C@@H]1CCc2nccn2C1 97197638 XXLQITYNFCNEFY-CYBMUJFWSA-N 297.358 2.193 30 40 CEEB C=C1C[C@@H]2CC[C@H](C1)N2c1ncccc1S(C)(=O)=O 664572267 NWSDMXHUABNARF-TXEJJXNPSA-N 278.377 2.173 30 40 CEEB C=CCNC(=O)CCn1ncc2c(Cl)cccc21 40759385 IYFRYCLWXCJKBZ-UHFFFAOYSA-N 263.728 2.382 30 40 CEEB COc1ccc(N2CC(=O)ON=C2c2ccccc2)cc1 85430872 LBSULDINUBEQHQ-UHFFFAOYSA-N 282.299 2.420 30 40 CEEB CCN(C[C@@H](C)C(=O)OC)c1ncc(C#N)cc1Cl 96473859 WLAIFNFXVDGHIG-SECBINFHSA-N 281.743 2.242 30 40 CEEB CCS(=O)(=O)CCSc1ccc(C#N)cc1F 96424943 RZNKBCURALTJBT-UHFFFAOYSA-N 273.354 2.224 30 40 CEEB CCOc1ccccc1-c1nc(C/C(N)=N/O)c(C)o1 96511645 CCMPYJPLICEKMC-UHFFFAOYSA-N 275.308 2.338 30 40 CEEB Cc1cc(=O)nc(N/N=C/C=C\c2ccccc2)[nH]1 5800419 PDBMAISMFGGOFJ-HAVFLYGMSA-N 254.293 2.189 30 40 CEEB C#CCOc1c(Br)cc(/C=N\O)cc1OC 16195329 GPHHNZAAVFPCPG-QPEQYQDCSA-N 284.109 2.278 30 40 CEEB N#Cc1ccc(C(=O)Nc2n[nH]c(-c3ccoc3)n2)cc1 50006127 QRVUXSSQUXLJPC-UHFFFAOYSA-N 279.259 2.189 30 40 CEEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCNCC1 40165745 GHIYDNADUTUQJV-UHFFFAOYSA-N 288.738 2.276 30 40 CEEB C=CCNC(=O)CCNc1ncnc2sc(C)cc12 31868841 SFLSXTNLNYPAGL-UHFFFAOYSA-N 276.365 2.104 30 40 CEEB C=CCn1c(=S)[nH]c2nc3cc(N)c(C)cc3nc2c1=O 100989269 HDCRBOSUWCZBJE-UHFFFAOYSA-N 299.359 2.079 30 40 CEEB C=CC/N=C/c1c(NCC=C)nc2c(C)cccn2c1=O 1807240 RBADUERHCQMKIU-GZTJUZNOSA-N 282.347 2.206 30 40 CEEB C=CCSCC(=O)Oc1ccc2c(c1)CCC(=O)N2 44409229 OIDWCOGIWKHODX-UHFFFAOYSA-N 277.345 2.396 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1ccc([N+](=O)[O-])cc1 100207418 RPOPSNIZZCCXGW-LCYFTJDESA-N 271.660 2.122 30 40 CEEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2 100718876 YVKUJXABNDTVLV-ZQIUZPCESA-N 296.431 2.221 30 40 CEEB COc1ccc(C(=O)/C=C/NCc2cnn(C)c2C)cc1 6527542 DJNREPKLIYXORP-CMDGGOBGSA-N 285.347 2.223 30 40 CEEB COc1cccc(CN(CC#N)C2CCC(O)CC2)c1 69010502 FHYMZANSBXQHNX-UHFFFAOYSA-N 274.364 2.324 30 40 CEEB C=CCO[C@H](C)/C(O)=N/S(=O)(=O)CCc1ccccc1 71803637 FXRVNXFANACHHJ-GFCCVEGCSA-N 297.376 2.107 30 40 CEEB CNC(=O)COc1ccc(NCc2ccc(C#N)cc2)cc1 69657243 YXGQFZAMYMPHRS-UHFFFAOYSA-N 295.342 2.295 30 40 CEEB C=CCSc1nnc(-c2cnn(CC)c2)n1CC 36631407 ADKJMSKKWQECNE-UHFFFAOYSA-N 263.370 2.460 30 40 CEEB C/N=C(\NC)NCc1cccc(OC)c1OC1CCCC1 73840334 OJMJEWKMZFZHMS-UHFFFAOYSA-N 291.395 2.311 30 40 CEEB C=CCN(c1ccccc1)S(=O)(=O)CC1CCOCC1 80634457 RRGVVKMSYDKLLT-UHFFFAOYSA-N 295.404 2.435 30 40 CEEB C=CCCC(=O)N1CC[C@@H](S(=O)(=O)c2ccccc2)C1 96098125 BLJUKNYQULEBON-CQSZACIVSA-N 293.388 2.027 30 40 CEEB O=C(ON1C(=O)CCC1=O)c1cc(Cl)cc(Cl)c1 140234759 NZOOCRIQABWYKN-UHFFFAOYSA-N 288.086 2.214 30 40 CEEB Cc1nn(C(C)(C)C)c(=O)n1Cc1ccc(C#N)cc1F 97235260 MGDWICNEPGCQFH-UHFFFAOYSA-N 288.326 2.167 30 40 CEEB CC(C)OCCCC/N=C(\N)N1CCC[C@@H](C)C1 97238603 KCNHJNOCHXBVOK-CYBMUJFWSA-N 255.406 2.238 30 40 CEEB CN(C)c1c(Cl)c(N(C)C)c(C#N)c(N(C)C)c1C#N 255188700 KZCHZPWCDVBQME-UHFFFAOYSA-N 291.786 2.281 30 40 CEEB C=C(C)CNC(=O)NCCc1ccc(F)c(OC)c1 156286769 OXUPOLWAACACAH-UHFFFAOYSA-N 266.316 2.252 30 40 CEEB Cc1ccc([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)o1 21188282 LTONFQMIMDSPSA-LLVKDONJSA-N 290.344 2.499 30 40 CEEB C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccco1 14168763 XQCJYYLTJZMTAG-SNVBAGLBSA-N 276.317 2.191 30 40 CEEB C=CCCN1CCC[C@@H](COc2ncc(C)cn2)C1 1775970831 DLGRZTUJPIANOF-CQSZACIVSA-N 261.369 2.452 30 40 CEEB COc1ccc(C(=O)N[C@@](C)(C#N)C(C)C)cc1OC 32735973 FUPJIWQRDUGIDC-HNNXBMFYSA-N 276.336 2.372 30 40 CEEB COC(=O)/C(C#N)=N/Nc1cccc2ccccc12 572055 CMCIOIIDDOSSOV-GHRIWEEISA-N 253.261 2.304 30 40 CEEB CCCC[C@H](NC[C@@](C)(O)C#Cc1ccccc1)C(=O)O 3167806 ZOTYXFIKHGOFFF-RDJZCZTQSA-N 289.375 2.022 30 40 CEEB COc1ccc2c(c1)CCc1cn3ncc(C#N)c3nc1-2 6847720 IXEQQNFCNYLXPU-UHFFFAOYSA-N 276.299 2.375 30 40 CEEB C[N+](C)(CCCCC(=O)/C=N/O)Cc1ccccc1 2215049 SEIGRBOKOHIJON-UHFFFAOYSA-O 263.361 2.462 30 40 CEEB CN1/C(=C/C=N\NC(N)=S)C(C)(C)c2ccccc21 104082748 OUCGHHBRDRHMIP-PZDOZSIMSA-N 274.393 2.117 30 40 CEEB N#C[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccccn1 20638046 AZBAJSKQQKKUGX-IINYFYTJSA-N 289.298 2.113 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc([N+](=O)[O-])cc1 3535138 HICNGRLWKAHDMA-AWEZNQCLSA-N 291.307 2.028 30 40 CEEB N#Cc1cc(Br)ccc1NCCc1nc[nH]n1 96008516 KMYWFJDBRSIVBZ-UHFFFAOYSA-N 292.140 2.093 30 40 CEEB O=C1CN=C(N/N=C/c2ccc(Br)cc2)S1 13897141 YQSCOJJLIJTHGR-WLRTZDKTSA-N 298.165 2.002 30 40 CEEB CC(C)c1nc(NCCN)c(C#N)c2c1COC(C)(C)C2 4785950 ITJHGBOWUZVCAE-UHFFFAOYSA-N 288.395 2.299 30 40 CEEB N#Cc1ccc(C(=O)OCC(=O)NCc2ccccc2)cc1 5900338 VRBRSNTXTUWPLB-UHFFFAOYSA-N 294.310 2.031 30 40 CEEB COCCN(CC#N)Cc1ccc(F)cc1Cl 69584313 DYZLIMOKBYHSPW-UHFFFAOYSA-N 256.708 2.451 30 40 CEEB COCCOC[C@H]1CCN(Cc2ccc(C#N)cc2)C1 75952215 PLVDPQOPBGRIBQ-INIZCTEOSA-N 274.364 2.043 30 40 CEEB Cc1csc([C@@H]2CN(c3ncccc3C#N)CCO2)n1 65474216 XBDJPWGWPFRFBK-LBPRGKRZSA-N 286.360 2.296 30 40 CEEB Cc1ccn(Cc2cnn(-c3ccccc3)c2)c(=O)c1C#N 97094695 HSENFWHOHKQPCT-UHFFFAOYSA-N 290.326 2.262 30 40 CEEB N#Cc1cccc(C(=O)OCCCn2cccn2)c1 71888603 AAYLRSCXDMQNDG-UHFFFAOYSA-N 255.277 2.002 30 40 CEEB C#CC[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1 93097843 RNNBYMJFJVRSSS-CQSZACIVSA-N 267.325 2.112 30 40 CEEB N#Cc1ccc(Cl)cc1N1CCC[C@H](OCCO)C1 96412889 SNMCCAPGBHJYHX-ZDUSSCGKSA-N 280.755 2.189 30 40 CEEB CC1=CC(=O)C=C/C1=N/OC(=O)c1ccc([N+](=O)[O-])cc1 3124896 DRRLTJVRCHZYSO-SQFISAMPSA-N 286.243 2.193 30 40 CEEB CN(CCC#N)c1ccc(/C=C2\SC(=N)NC2=O)cc1 16188492 AIOCSHPJPRMMFQ-XFXZXTDPSA-N 286.360 2.175 30 40 CEEB CC(=O)/C(=C\c1ccccc1F)C(=O)CCN(C)C 16941983 HKIZTRJLBLQIQX-JLHYYAGUSA-N 263.312 2.319 30 40 CEEB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCC#N 4723570 IGSCMSNRRLIQBV-SSDOTTSWSA-N 273.119 2.400 30 40 CEEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCNCC1 21799762 RETKWIZHHHAKRD-ZZXKWVIFSA-N 298.321 2.265 30 40 CEEB CCCCN(C)S(=O)(=O)N[C@H](C)c1ccc(C#N)cc1 30359863 PESAOTGWLFGYNX-GFCCVEGCSA-N 295.408 2.186 30 40 CEEB Cc1ccc(OCCCn2cnc(C#N)n2)cc1C 40505623 SVLOMPQGDYSMAA-UHFFFAOYSA-N 256.309 2.236 30 40 CEEB COc1ccc(N[C@]2(C#N)C(=O)Nc3ccccc32)cc1 201737 WFWPKJLSLGPJSY-INIZCTEOSA-N 279.299 2.478 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccncc2)SC1=S 4789610 HVLHVDQEQVFLBD-CSKARUKUSA-N 262.359 2.469 30 40 CEEB C[C@H]1CCCCN1C[C@H](O)COc1ccc(CC#N)cc1 58049303 FCJPDUPEEJMVJP-HOCLYGCPSA-N 288.391 2.367 30 40 CEEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(F)cc2)C(=O)O1 3326319 CCXVQRRMKAWQGO-BTKRWWFXSA-N 274.247 2.054 30 40 CEEB N#CCNC(=O)CN[C@H]1CCCC[C@@H]1Cc1ccccc1 97099894 COROMMKSYNINAB-CVEARBPZSA-N 285.391 2.017 30 40 CEEB CN(Cc1ccccc1)S(=O)(=O)c1cccc(C#N)c1 7308247 JGUSTBMVKUHYOS-UHFFFAOYSA-N 286.356 2.379 30 40 CEEB C=CCN(CCOC)c1ccc2nnc(C(C)(C)C)n2n1 192359981 RAUYSEKONFLWGY-UHFFFAOYSA-N 289.383 2.061 30 40 CEEB N#CC1(NC(=O)CN2CCCCCC2)CCCCC1 40460823 GXCCKZLFARLYPF-UHFFFAOYSA-N 263.385 2.205 30 40 CEEB O=C(O)[C@@]1(F)[C@@H](F)C(F)(F)C(F)(F)C1(F)F 97949855 KCIRACURDCXMQC-GPKNORDASA-N 258.064 2.037 30 40 CEEB COc1ccc(/C=C/C(=O)C(CN(C)C)CN(C)C)cc1 1581520 ABAQDPTUBKTTAD-DHZHZOJOSA-N 290.407 2.017 30 40 CEEB Cc1cnn(CC2CN(Cc3cccc(C#N)c3)C2)c1 1889108465 PJOMDORPDMGBMS-UHFFFAOYSA-N 266.348 2.195 30 40 CEEB [N-]=[N+]=Nc1ccc(C(=O)NCc2ccccn2)cn1 108518818 DYPDDQKAPFEPCJ-UHFFFAOYSA-N 254.253 2.348 30 40 CEEB O=S(=O)(/N=C1/CCCCCN1)c1ccc(F)cc1F 3236595 LNHMZCJCBXZGRE-UHFFFAOYSA-N 288.319 2.216 30 40 CEEB Cc1nc([C@H]2CCCN2CCOc2ccccc2C#N)no1 75573127 GFHHKRICKHEISR-CQSZACIVSA-N 298.346 2.466 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@@H](C)C(C)(C)C 45823176 JMSRYBDPVXSGFC-SWLSCSKDSA-N 267.417 2.407 30 40 CEEB CCNC(=S)/N=C1/SCC(=O)N1c1ccc(C)cc1 100204890 YCSVNRPRJBKMPL-FYWRMAATSA-N 293.417 2.325 30 40 CEEB Cc1cc(O)c2c(c1O)C(=O)C(Cl)=C(Cl)C2=O 5903501 CLKWUVFJHCDRCH-UHFFFAOYSA-N 273.071 2.474 30 40 CEEB biogenic C=CCNC(=O)NC[C@@H](O)c1ccc2ccccc2c1 67454754 VXBQDXSKSVQHIU-OAHLLOKOSA-N 270.332 2.358 30 40 CEEB CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C#N 307097187 PRFHOSGKSADTGE-UHFFFAOYSA-N 257.142 2.420 30 40 CEEB C=CCOC(=O)c1cc(Br)ccc1O 34579840 GOAOVVWTYUPUCB-UHFFFAOYSA-N 257.083 2.498 30 40 CEEB Cn1c(CCNc2nccnc2C#N)nc2ccc(F)cc21 77209619 LLUSSCIAKFHEHU-UHFFFAOYSA-N 296.309 2.029 30 40 CEEB CCCc1noc(-c2cccc(CNC(=O)CC#N)c2)n1 97097247 MQPUVBAIYYHMLJ-UHFFFAOYSA-N 284.319 2.219 30 40 CEEB N/C(=N\CCc1cnc(C2CC2)nc1)N1CCCCCC1 97229774 DKCPWTFJIGIIJF-UHFFFAOYSA-N 287.411 2.087 30 40 CEEB COc1ccc(CCC(=O)NC2(C#N)CCC2)cc1F 65591187 BVXWYTYIWVCSOE-UHFFFAOYSA-N 276.311 2.329 30 40 CEEB FC(F)(F)[C@H](/N=C/c1ccccc1)N1CCOCC1 33417926 LBIMRFDUWXENLM-YXHQGMJNSA-N 272.270 2.326 30 40 CEEB N#Cc1ccc(NCc2ccccc2N2CCOCC2)nc1 71841005 NTXBXCGDMFFGQY-UHFFFAOYSA-N 294.358 2.402 30 40 CEEB N#Cc1cccc(N2CCC([C@H]3CCCO3)CC2)n1 275777942 BFLKIOSHJCMEFH-CQSZACIVSA-N 257.337 2.349 30 40 CEEB CC1(C)OB(c2ccc(O)c(Br)c2)OC1(C)C 206214972 GTOCGUJYNAWCHI-UHFFFAOYSA-N 298.973 2.454 30 40 CEEB N#Cc1ccc(I)c(Cl)c1N 575720022 CGJXVZDEPWVIBY-UHFFFAOYSA-N 278.480 2.398 30 40 CEEB N#Cc1cccc(COC(=O)c2cc(O)ccc2O)c1 19075506 UCWNHRWUZUKMLQ-UHFFFAOYSA-N 269.256 2.326 30 40 CEEB CN1C(=O)/C(=N\NCc2ccccc2)c2ccccc21 16689690 LUGOEBJDPFSMQI-SDXDJHTJSA-N 265.316 2.157 30 40 CEEB NC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1 493125 BIUPZGCVJXWGRJ-CXUHLZMHSA-N 269.260 2.444 30 40 CEEB CC1=NOC(=O)/C1=C/c1ccc(O)c(Br)c1 100815556 NLTRULBTOUWPBN-XBXARRHUSA-N 282.093 2.471 30 40 CEEB CCCCCCCCON1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O 100390068 IFDVXUAAUVKRHQ-XDQVBPFNSA-N 293.363 2.217 30 40 CEEB C#Cc1cccc(NC(=O)CNC(=O)c2ccc(C)cc2)c1 12740283 MXMKDFQUAJRNTM-UHFFFAOYSA-N 292.338 2.345 30 40 CEEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1 5165115 NIICIPZYTRMAGC-UHFFFAOYSA-N 295.342 2.435 30 40 CEEB C#CCNC(=O)NCC1(c2ccc(Cl)cc2)CC1 67037144 DZCOMCBPJHPWAY-UHFFFAOYSA-N 262.740 2.304 30 40 CEEB CCCC[C@@H]1NC(=O)N(Cc2ccc(C#N)cc2F)C1=O 71830483 LNPDBQBKWQTDGR-ZDUSSCGKSA-N 289.310 2.308 30 40 CEEB C=C(Br)CN[C@@](C)(CCC)C(=O)OC 71910880 VAOOPGHRHOKZAJ-JTQLQIEISA-N 264.163 2.216 30 40 CEEB N#CCc1ccc(OCc2nnnn2-c2ccccc2)cc1 69173287 CLLOXGHVERTETL-UHFFFAOYSA-N 291.314 2.307 30 40 CEEB C=CCNC(=O)CSc1ncccc1Br 96411980 WVCJPGJISCJQKE-UHFFFAOYSA-N 287.182 2.238 30 40 CEEB N#CCSCC(=O)N1CC[C@H]2CCCC[C@@H]2C1 42381142 JQDZWELZGNZJEG-VXGBXAGGSA-N 252.383 2.282 30 40 CEEB Cc1cc(C)nc(N/N=C\C2=C(O)C[C@@H](C)CC2=O)n1 13841687 RQISQZHAMKABAR-YCAXJWCXSA-N 274.324 2.302 30 40 CEEB CCC(CC)NS(=O)(=O)c1ccc(C#N)cc1 7375919 PSUNKQDHYWDOGU-UHFFFAOYSA-N 252.339 2.025 30 40 CEEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2ncnn21 222551 LLSLDUQVJWLRND-OAHLLOKOSA-N 296.330 2.309 30 40 CEEB Cc1cc(C)c2cc(C#N)c(SCC(N)=O)nc2c1 412218 NCMAFMHQZAGRSN-UHFFFAOYSA-N 271.345 2.301 30 40 CEEB C#CC1(NS(=O)(=O)c2ccc(F)cc2)CCCCC1 4108970 SCLOPOYPUMRDNU-UHFFFAOYSA-N 281.352 2.440 30 40 CEEB CO/N=C/c1ccc(C(=O)N(C)Cc2ccccn2)cc1 57228499 VSLSJJVLGDPKHG-WOJGMQOQSA-N 283.331 2.334 30 40 CEEB CC1(C)C(c2ccccc2)=[N+]([O-])[C@@]2(CCCCC2=O)N1O 1800680 YLQSHXHWFBZPBD-INIZCTEOSA-N 288.347 2.309 30 40 CEEB Cc1cc(C)nc(NN=C2CCN(C(C)C)CC2)n1 5416062 PJEGCLLELIIOGO-UHFFFAOYSA-N 261.373 2.366 30 40 CEEB N#CC1(NC(=O)c2ccc3c(c2)CCCC3)CCOCC1 71908929 CBUXDNXRARGPFQ-UHFFFAOYSA-N 284.359 2.368 30 40 CEEB C=CCCC(=O)NCC1(CN2CCOCC2)CCCCC1 81667286 VOMZSQQDQJRZDT-UHFFFAOYSA-N 294.439 2.352 30 40 CEEB COC(=O)c1c(C)[nH]c(C(=O)N(CCC#N)C(C)C)c1C 69369020 UVRXYHLZLFZWTB-UHFFFAOYSA-N 291.351 2.182 30 40 CEEB CCc1cnc(CCNc2nccnc2C#N)s1 78513249 SCQHLOBWBGMNMI-UHFFFAOYSA-N 259.338 2.022 30 40 CEEB Cc1cc(I)cc(C#N)c1O 225287111 DATMGMNPIUKZCW-UHFFFAOYSA-N 259.046 2.177 30 40 CEEB C[C@@H]1C[C@@H](CC/N=C(\N)N2CCCCCC2)CCO1 195559389 CKOMUQSZIGCKFK-KGLIPLIRSA-N 267.417 2.382 30 40 CEEB CCC(=O)Oc1ccc(/C=C2\C(=O)ON=C2C)cc1OC 96193651 HPFZLYWUDCIHQC-XFFZJAGNSA-N 289.287 2.327 30 40 CEEB CCCCOC(=O)NC1=CC(=O)c2ccccc2C1=O 255190180 VMKGTQNCQXOJEQ-UHFFFAOYSA-N 273.288 2.476 30 40 CEEB C#Cc1cccc(NC(=O)c2cccnc2OC)c1 12980536 LBERHVKBEYNDGJ-UHFFFAOYSA-N 252.273 2.324 30 40 CEEB Cc1ccccc1/C=N\N1C(=O)CSC1=S 15979726 HBUGRCOVSYDWCW-SDQBBNPISA-N 250.348 2.189 30 40 CEEB C=CCCC(=O)N1CC[C@H](Oc2ccc(C)cn2)C1 238930291 VABURZDEDFLHMS-ZDUSSCGKSA-N 260.337 2.336 30 40 CEEB C=C(C)C(=O)N1C[C@H]2CCN(CC(C)C)CC[C@H]2C1 2056223469 NBQYMELCZBHLMU-GASCZTMLSA-N 264.413 2.389 30 40 CEEB N#Cc1cccc(C(=O)NC[C@H]2Cc3ccccc3O2)c1 32007377 JQNMIBQYLMAITF-OAHLLOKOSA-N 278.311 2.292 30 40 CEEB CCN1C(=S)SC(=O)/C1=C1\C(=O)Nc2ccccc21 101352155 SRRBFMKMYOGFLT-MDZDMXLPSA-N 290.369 2.230 30 40 CEEB C(=N/n1cnnc1)\c1ccc(N2CCCCC2)cc1 450417 XMXQMQRZDRJBKN-LICLKQGHSA-N 255.325 2.151 30 40 CEEB CC[N+](C)(CC)CCOC(=O)[C@@H]1CCC[C@H](C)[N+]1(C)C 1999372 YMGPQLQONLLWJR-GJZGRUSLSA-N 286.460 2.033 30 40 CEEB in-man N#Cc1cccnc1NCc1cccc(Cn2cncn2)c1 44976484 LJSNXXQHLSCFIT-UHFFFAOYSA-N 290.330 2.205 30 40 CEEB C[C@@H]1CN(c2c(C#N)cnc3ccccc23)CCO1 36913157 VXYHDPXIEUQZRU-LLVKDONJSA-N 253.305 2.332 30 40 CEEB C[C@H]1CCCN(C(=O)CN(C)Cc2ccc(C#N)cc2)C1 46528138 FJHIEPIEJZBNLC-AWEZNQCLSA-N 285.391 2.249 30 40 CEEB NC(=O)COc1ccc(/C=N\c2ccc3c(c2)OCO3)cc1 408904387 IRXXPPIKYKFXSP-LSCVHKIXSA-N 298.298 2.030 30 40 CEEB N#Cc1c(N)n(CCc2ccccc2)c(=O)c2cccnc12 4108831 IWFNQUPZKHIDMO-UHFFFAOYSA-N 290.326 2.093 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2sccc2C)S1 13801104 JPFVCPXVIMKIBN-UITAMQMPSA-N 266.347 2.163 30 40 CEEB Cc1n[nH]c(S[C@H](C)C(=O)Nc2sccc2C#N)n1 14903165 WZOHMMYSCVGCGB-ZCFIWIBFSA-N 293.377 2.166 30 40 CEEB CCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[C@@]1(C)CO1 4957349 WORLUFCJBDDLJK-BTKRWWFXSA-N 277.276 2.365 30 40 CEEB CC(C)(C#N)CCCSc1nnnn1C1CCOCC1 96447783 WYLXXEGYQMLFBZ-UHFFFAOYSA-N 295.412 2.447 30 40 CEEB C=CCNC(=O)c1cc(SC)ccc1[N+](=O)[O-] 16202398 XAORXULKBGARIT-UHFFFAOYSA-N 252.295 2.233 30 40 CEEB CC[C@@H](C#N)NC(=O)/C=C/c1c(F)cccc1F 69456594 KBOBSHSZNLJFAI-UCUJLANTSA-N 250.248 2.396 30 40 CEEB N#CC1(NC(=O)c2csc(-c3ccoc3)n2)CC1 71915500 DNLNMWKMCDYPEP-UHFFFAOYSA-N 259.290 2.189 30 40 CEEB CN(C)c1ccnc(C(=O)N[C@@H](C#N)c2ccccc2F)c1 97104162 XNEIHCBRVCBRJO-HNNXBMFYSA-N 298.321 2.281 30 40 CEEB COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3N(C)CC2 28824877 PNJUPRNTSWJWAX-CYBMUJFWSA-N 297.354 2.266 30 40 CEEB biogenic,in-man O=C(O)/C=C\[C@@](F)(OC(F)(F)F)C(F)(F)F 36533635 RVHICSLFQMDXOH-HYLWAGPFSA-N 256.073 2.392 30 40 CEEB N#Cc1ccc(C(=O)NCC[C@H](O)c2ccccc2)cc1 81250452 SNRNEYAVXRUKRI-INIZCTEOSA-N 280.327 2.412 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccccc1F 96184361 NEZVINXRFKCHQT-LSDHHAIUSA-N 274.339 2.301 30 40 CEEB C=CCO[C@@H]1C[C@H]2CN(Cc3ccc(F)cc3)CCN2C1 96082314 OLSPEKQPLJRUEA-DLBZAZTESA-N 290.382 2.287 30 40 CEEB C=CCc1cc(C(=O)NCCCn2ccnc2)ccc1OC 14396382 VAFFZLBEOPFZMC-UHFFFAOYSA-N 299.374 2.440 30 40 CEEB CC(C)[C@@H](N)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1 203369561 UXOSNRCNFXNKSR-YGEZULPYSA-N 251.179 2.237 30 40 CEEB O=C(O)c1ccc(/C=N/Nc2ccc(Cl)nn2)cc1 5446318 YOZKAXWBSRJVDP-VGOFMYFVSA-N 276.683 2.274 30 40 CEEB CN(C)C1(CNC(=O)c2ccc(C#N)cc2)CCCC1 46701417 UOYYJMTYGPGAEZ-UHFFFAOYSA-N 271.364 2.162 30 40 CEEB CCc1nccn1CC1CN(c2nc(C)cc(C)c2C#N)C1 2087122336 MAWQNPHOPNIPML-UHFFFAOYSA-N 295.390 2.465 30 40 CEEB Cc1nn(C)cc1[C@@H](C#N)N1CCC(c2ccccc2)=N1 9224899 NFJQUYZTBLCZJZ-MRXNPFEDSA-N 279.347 2.403 30 40 CEEB O=C1C(=O)N(/N=C/c2ccccc2)c2ccccc21 34511496 DVZBWPYYJMHVSV-MHWRWJLKSA-N 250.257 2.250 30 40 CEEB C#CCNC(=O)c1ccccc1Oc1cccnc1 52026084 AYHODSRWVBUUCA-UHFFFAOYSA-N 252.273 2.237 30 40 CEEB CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)C(C)C)C1=O 102949239 DKLZYASGAOFPJR-OAHLLOKOSA-N 297.399 2.345 30 40 CEEB N#CCSc1nc(=O)n(C2CCCC2)c2c1CCC2 15840381 ZKOOBDVRHNWQJW-UHFFFAOYSA-N 275.377 2.463 30 40 CEEB C=CCN1C(=O)N/C(=C/c2ccccc2OCC)C1=O 409144339 NVTYXMKIRMGZAS-ZRDIBKRKSA-N 272.304 2.164 30 40 CEEB C=CCN1C(=O)C[C@H]2[C@@H]1CCN2Cc1cccs1 96245850 ZAHPTFBJLCTNAO-STQMWFEESA-N 262.378 2.109 30 40 CEEB CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21 13111876 GBWUJDAJZFVEBT-SAPNQHFASA-N 280.283 2.224 30 40 CEEB aggregator CC(C)(C#N)c1ccc(NC(=O)N2CC[C@H](O)C2)cc1 96433988 WUMUISFPBZWJIK-ZDUSSCGKSA-N 273.336 2.086 30 40 CEEB N#Cc1ccc(OCC(=O)c2ccc(NC(N)=O)cc2)cc1 25287782 UDFVDTHDZSEWDB-UHFFFAOYSA-N 295.298 2.311 30 40 CEEB CNC(=O)[C@H](C#N)C(=O)C[C@@H](c1ccccc1)C(F)(F)F 102766100 QOIBTGHHHBATPB-MNOVXSKESA-N 298.264 2.177 30 40 CEEB CCc1cc[n+](CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 1905413 XJSRGUNLHKWGOR-UHFFFAOYSA-O 286.311 2.083 30 40 CEEB O=C(NC[C@H]1CCCO1)C(F)(F)C(F)(F)C(F)(F)F 5631080 UXUULZBMUREGDR-RXMQYKEDSA-N 297.170 2.115 30 40 CEEB CCOc1ccccc1OCC(=O)N[C@](C)(C#N)CC 69485716 YPNSQBBMKPNBDM-HNNXBMFYSA-N 276.336 2.273 30 40 CEEB CC(=O)c1cccc(OCCCC(=O)N(C)CC#N)c1 71186255 ZBGIKUJVNUXQFL-UHFFFAOYSA-N 274.320 2.030 30 40 CEEB CC1(NC(=O)NCCOc2ccc(CC#N)cc2)CCC1 95974481 NRKZIWBCLUWVSX-UHFFFAOYSA-N 287.363 2.373 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccccc1 229791322 HASCZOCJFIQCNO-CJBKIRTCSA-N 280.327 2.218 30 40 CEEB C[Si](C)(C)C#C[C@@H](O)C[S@](=O)c1ccccc1 195767753 QNQPBFFEHACGBI-WBMJQRKESA-N 266.438 2.036 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc2c(c1)OCO2 160718 LIYXVONPULDYPV-CAOOACKPSA-N 294.266 2.045 30 40 CEEB NC(=O)COc1ccc(/C=N\c2ccccc2)cc1 18177785 SPKNGEWLTJARTD-YVLHZVERSA-N 254.289 2.301 30 40 CEEB C=CC1CCN(C(=O)NO[C@H]2CCCCO2)CC1 166884752 TZDHJZKSIMUIAI-LBPRGKRZSA-N 254.330 2.052 30 40 CEEB CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C\C(C)=C\C(=O)O 7998035 JLIDBLDQVAYHNE-DZJPBBLDSA-N 264.321 2.250 30 40 CEEB CN(CC(=O)NC1(C#N)CCCC1)c1ccc(F)c(F)c1 55021127 RHNHWDDNJASDFO-UHFFFAOYSA-N 293.317 2.354 30 40 CEEB CCOc1ccccc1OCC(=O)N(CC)C[C@@H](C)C#N 58277975 JKAXEYSLTOEZFK-ZDUSSCGKSA-N 290.363 2.472 30 40 CEEB C=CCC(=O)OCC(=O)Nc1ccc(OCC)cc1 3234171 IBLHLJQVXXCNNP-UHFFFAOYSA-N 263.293 2.143 30 40 CEEB C=CCNC(=O)CCN1C(=O)C(C)(C)c2ccccc21 57355678 OLCIBRJPIOERGY-UHFFFAOYSA-N 272.348 2.003 30 40 CEEB CCNC(=S)N/N=C/c1ccc2ncccc2c1 12970483 YXZHLTNRAWWGJT-CXUHLZMHSA-N 258.350 2.053 30 40 CEEB COc1ccc(OCC#CCNCc2ccco2)cc1 8750481 KGQMMVCTUODVDR-UHFFFAOYSA-N 271.316 2.460 30 40 CEEB C[C@@H](OC1CCCCCC1)C(=O)NC1(C#N)CC1 89448579 WRMIXIJGDVENRO-LLVKDONJSA-N 250.342 2.287 30 40 CEEB Cc1nn(C)c(C)c1/N=C/c1cc([N+](=O)[O-])ccc1O 408974650 GAQVPZNPXUSXJK-VGOFMYFVSA-N 274.280 2.401 30 40 CEEB C[C@H]1[C@@H]2CCCC[C@]2(O)[C@H]2CCC[C@H]1/C2=N\NC(N)=S 226349378 DVQKHKQWMFXJLD-ONXZLEOYSA-N 295.452 2.163 30 40 CEEB C=CCNC(=O)CSc1ccc(C#N)cc1F 96422163 JBKLBOMPLICTMX-UHFFFAOYSA-N 250.298 2.092 30 40 CEEB CCOC(=O)/C(C(=O)c1ccccc1OC(C)=O)=C(/C)O 299888635 RCMSOYPTUZZMJR-LCYFTJDESA-N 292.287 2.190 30 40 CEEB CC1=C2SC(=O)C(Br)=C2SC1=O 14982288 CYPORGZYDUXZGE-UHFFFAOYSA-N 263.137 2.414 30 40 CEEB C#Cc1cccc(NCC(=O)NCc2ccccc2)c1 20369390 IOWVHRBUIWIVSB-UHFFFAOYSA-N 264.328 2.396 30 40 CEEB C=CCNC(=S)NNc1ncnc2sc(CC)cc12 2240297 RKMUXSYNAKNHNY-UHFFFAOYSA-N 293.421 2.231 30 40 CEEB N#Cc1ccc(OCCNc2ccccc2C(N)=O)cc1 10848558 LJHHBOPJIPPYAV-UHFFFAOYSA-N 281.315 2.148 30 40 CEEB C=CC[C@@](O)(CCN1CCOCC1)c1ccc(OC)cc1 27346277 RLKSIJMXAAPGOH-QGZVFWFLSA-N 291.391 2.181 30 40 CEEB C#CC[C@@H](C)OC(=O)c1ccc(CC)c(S(C)(=O)=O)c1 97032243 JLDLGFPIIXSSAE-LLVKDONJSA-N 294.372 2.221 30 40 CEEB N#Cc1ccc(NCC(=O)N[C@@H]2COc3ccccc32)cc1 65587041 ULFSTFWOEPYXAB-OAHLLOKOSA-N 293.326 2.220 30 40 CEEB N#Cc1nc(N2CCC[C@@H](CCO)C2)ccc1Cl 76018799 KWIBGJUROQAKKL-JTQLQIEISA-N 265.744 2.205 30 40 CEEB Cc1cc(C)n(Cc2noc(C(C)(C)C)n2)c(=O)c1C#N 69173329 FMSPDIUCEZNYCK-UHFFFAOYSA-N 286.335 2.066 30 40 CEEB N#Cc1ccc(Br)cc1/C=C/C(=O)O 241073 IEKHHQWWABKLPX-DUXPYHPUSA-N 252.067 2.419 30 40 CEEB O=[N+]([O-])c1cc(/C=N/c2nnc[nH]2)ccc1Cl 16384276 JURPPPMBAUHTEB-NYYWCZLTSA-N 251.633 2.117 30 40 CEEB C(=N/NC1=NCCCCC1)\c1ccc2c(c1)OCCO2 5259382 LRJPJCXXLWSBOS-GZTJUZNOSA-N 273.336 2.354 30 40 CEEB C=C(C)CN(CC)C(=O)COc1ccccc1[N+](=O)[O-] 5860375 QARUFVNUSDZHJN-UHFFFAOYSA-N 278.308 2.398 30 40 CEEB C=CCO[C@@H]1C[C@H]2C[C@H]1CN2C(=O)C1CC(F)(F)C1 1565551487 OIKRGFNXBPZIDK-MVWJERBFSA-N 271.307 2.224 30 40 CEEB N#Cc1ccc(SCCC(=O)O)c([N+](=O)[O-])c1 6320964 BPMAMAGOCRVKMU-UHFFFAOYSA-N 252.251 2.033 30 40 CEEB C/C(=N/O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100629790 QIAUZMVDMHVOGB-OXNQWOTCSA-N 296.326 2.196 30 40 CEEB CN(Cc1ccsc1)c1ncnc2c1cnn2CCC#N 97200239 SUGDXTGTGWXAHO-UHFFFAOYSA-N 298.375 2.438 30 40 CEEB CC(C)N1C[C@H](C)[C@@H](NC(=O)c2cccc(CC#N)c2)C1 177208329 MNZPXLOYWKZGPQ-BBRMVZONSA-N 285.391 2.211 30 40 CEEB C#CCC1(N(Cc2ccccc2)[C@H](CO)C(C)C)COC1 306145448 FQANMICWABBOLM-QGZVFWFLSA-N 287.403 2.298 30 40 CEEB O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)cc(O)c21 15206087 PKCWSPYCHMNVKB-BJMVGYQFSA-N 284.267 2.462 30 40 CEEB biogenic,in-vitro N#Cc1ccccc1C(=O)N(CCO)Cc1ccccc1 90164209 RAIVLGJPPFNGFO-UHFFFAOYSA-N 280.327 2.193 30 40 CEEB O=C(/C=C/c1ccccn1)c1ccccc(=O)c1O 19909657 KJIFJFICADACFA-CMDGGOBGSA-N 253.257 2.044 30 40 CEEB CCOC(=O)/C(=C/Nc1ccc(F)c(F)c1)[N+](=O)[O-] 18102923 XYPGJHIEXAGKQL-POHAHGRESA-N 272.207 2.058 30 40 CEEB COc1ccc(C(=NN)c2ccc(OC)cc2)cc1 339281 PXQXFZBYTZILJD-UHFFFAOYSA-N 256.305 2.415 30 40 CEEB biogenic Cc1cc(C#N)nc(Nc2cccc([C@H]3CCC(=O)N3)c2)n1 519527789 RQNCUOMBKYVLKR-CQSZACIVSA-N 293.330 2.351 30 40 CEEB C#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)c1 83812722 YIYZDDSOENQIRM-INIZCTEOSA-N 291.306 2.388 30 40 CEEB CNC(=NCCSCc1ccc2ccccc2n1)NC 5464227 WOZRPXQWCJWICZ-UHFFFAOYSA-N 288.420 2.263 30 40 CEEB CCOC(=O)c1sc(NC(=O)C2CC2)c(C#N)c1C 1984386 OZMGXHFXMLQDMB-UHFFFAOYSA-N 278.333 2.453 30 40 CEEB C=CCN[C@@H](CC(=O)Nc1cccc2ccccc12)C(=O)O 4280100 TWAQJPKYMZZJJW-HNNXBMFYSA-N 298.342 2.397 30 40 CEEB CCOC(=O)/C(=C\c1c[nH]c2ccccc12)[N+](=O)[O-] 33939415 RZQBMPFLULFMPB-KPKJPENVSA-N 260.249 2.349 30 40 CEEB CCC(CC)(CO)NC(=O)Nc1cccc(C#N)c1 53072140 ZHLJYJURYKSACD-UHFFFAOYSA-N 261.325 2.231 30 40 CEEB N#Cc1ccc(NS(=O)(=O)c2cccs2)cc1 3319770 DFAZKQLEKXAINV-UHFFFAOYSA-N 264.331 2.421 30 40 CEEB N#CC1(C#N)[C@H](C(=O)c2ccccc2)C12CCOCC2 2227966 PGUCRQQJARJRNZ-CQSZACIVSA-N 266.300 2.329 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)C[C@@H]1C=CCC1)CCO2 107775502 LCDBDOVYKZHCNN-KCYZZUKISA-N 291.391 2.304 30 40 CEEB CCOCCC/C(O)=N/S(=O)(=O)c1ccc(C)cc1 48422820 UNDIGZOXDAYOGS-UHFFFAOYSA-N 285.365 2.457 30 40 CEEB Cc1ccc([C@@H]2[C@@H](C#N)[C@@H](C#N)N3CCCN23)cc1 19172041 LAPCIVNYLSDPGY-RRFJBIMHSA-N 252.321 2.004 30 40 CEEB CN1C(=S)S[C@H](/[N+]([O-])=C/c2cccnc2)C1(C)C 4083082 IVMPIBQSDDBCFQ-SOOGHKCXSA-N 281.406 2.079 30 40 CEEB CCCCNC(=S)N/N=C(\C)c1cccc(N)c1 6298865 PTMHWUPDSNTKAG-MHWRWJLKSA-N 264.398 2.257 30 40 CEEB CCOc1ncnc2c1CN(Cc1cccc(C#N)c1)CC2 65542055 UENXOTSHFGOBBR-UHFFFAOYSA-N 294.358 2.305 30 40 CEEB Oc1ccc(/C=N/Nc2nncc3ccccc23)c(O)c1 5379912 FWHMPCLBSGFHNN-RQZCQDPDSA-N 280.287 2.487 30 40 CEEB COc1nc(C)ccc1C/N=C(/N)NCCc1ccccc1 72272573 OAXTWCKQDAFYJQ-UHFFFAOYSA-N 298.390 2.046 30 40 CEEB C=CCNC(=S)NCc1ccc(OC)c(Cl)c1 5661777 KNMWWEMIXPTTHA-UHFFFAOYSA-N 270.785 2.499 30 40 CEEB CC(=O)c1ccc(CNC(=O)C#Cc2ccccc2)nc1C 95992196 VXAQRIMJARZMNQ-UHFFFAOYSA-N 292.338 2.261 30 40 CEEB C=CCO[C@@H]1CCN([C@H]2CCOC2)[C@H]1Cc1cccnc1 96200158 KZYYQSJIOGPBRI-YESZJQIVSA-N 288.391 2.059 30 40 CEEB C=CCNC(=O)c1nnn(Cc2ccc(C)cc2)c1Cl 96183538 LFOOJSYYJHBMED-UHFFFAOYSA-N 290.754 2.204 30 40 CEEB N#Cc1ccc(F)c(COC(=O)C2=CCCCO2)c1 95426898 MOWBQJADKDNNIV-UHFFFAOYSA-N 261.252 2.435 30 40 CEEB N#Cc1cc2ccccc2nc1OC[C@H]1CCCNC1 71386342 SPRJKBCIXBTOFN-LBPRGKRZSA-N 267.332 2.485 30 40 CEEB Cc1cnccc1O[C@H]1CCN(c2ncccc2C#N)C1 1889089342 WNFWCABHUDJQQH-AWEZNQCLSA-N 280.331 2.314 30 40 CEEB CN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1F 9155578 IAIDQJOPCCJSGW-UHFFFAOYSA-N 276.720 2.013 30 40 CEEB CC1=NNC(=O)[C@H]1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N 100548415 FTHLGEWJETWHOJ-OLZOCXBDSA-N 286.722 2.209 30 40 CEEB C=CCN1C(=O)N[C@](C)(c2ccc(F)cc2Cl)C1=O 78788640 PRBWYHNTBLMNDM-CYBMUJFWSA-N 282.702 2.432 30 40 CEEB C[C@@H]1CCCCN1C[C@H](O)COc1ccc(C#N)cc1 34651495 NOPBLNOQYPRZFG-HIFRSBDPSA-N 274.364 2.172 30 40 CEEB C=C(C)[C@H]1CC[C@@](C)(N2CCOCC2)/C(=N/O)C1 25173224 LADFPSWRESZXCA-XMQMHNDASA-N 252.358 2.284 30 40 CEEB C[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1cccc(C#N)c1 76057900 ZOFDVPJOQOXVQG-SUMWQHHRSA-N 297.402 2.295 30 40 CEEB C[C@@H](Sc1ccc(C#N)cc1[N+](=O)[O-])C(=O)O 8243488 BWDIOQCFWSSIBB-ZCFIWIBFSA-N 252.251 2.032 30 40 CEEB N#CCCN(c1nccs1)S(=O)(=O)c1ccccc1 28086443 JMNLACYJRUJABV-UHFFFAOYSA-N 293.373 2.252 30 40 CEEB C=C(Br)CN(CCC#N)C1CCOCC1 95431998 ORHWCQPYSLXKLT-UHFFFAOYSA-N 273.174 2.290 30 40 CEEB CCc1c(C)n(CC#N)c2nc3ccccc3n2c1=O 12323622 SMKOAXDVLIQSDZ-UHFFFAOYSA-N 266.304 2.044 30 40 CEEB C/N=C1/S/C(=C/c2cccc(OC)c2)C(=O)N1C 408928833 FBFJNSOMHBTHBE-ZOBWXTBZSA-N 262.334 2.227 30 40 CEEB N#Cc1ccccc1Cn1c(=O)cnc2ccccc21 15480143 MZIQXBXYVNWQEK-UHFFFAOYSA-N 261.284 2.316 30 40 CEEB CCCCCc1c(N)cc(C#N)n1CC(=O)NC(C)C 225857578 XXMUZGUGVVDPCA-UHFFFAOYSA-N 276.384 2.199 30 40 CEEB CS(=O)(=O)O[C@@H](c1ccccn1)C1CCCC1 96515850 UTZDOLHHEHGTEV-GFCCVEGCSA-N 255.339 2.289 30 40 CEEB C[C@H](NCc1cccc(C#N)c1)[C@@H](C)n1cccn1 69372087 KZZSZILPBQBAAQ-QWHCGFSZSA-N 254.337 2.494 30 40 CEEB CC1(C)CC(=O)C(=NNc2ccc(C#N)cc2)C(=O)C1 5705786 OHOQGFHTYNDJTB-UHFFFAOYSA-N 269.304 2.284 30 40 CEEB CCCCCC[C@@H](C)N(CCO)C(=O)C[n+]1ccccc1 5973080 UTQYGNAATHVXNB-MRXNPFEDSA-N 293.431 2.154 30 40 CEEB CC(C)Oc1ccncc1B1OC(C)(C)C(C)(C)O1 206448140 GLQKBIQYQQOBLD-UHFFFAOYSA-N 263.146 2.168 30 40 CEEB CC(C)Cc1nnc(/N=C(\O)c2ccc[nH]c2=O)s1 21747089 CJELTBRSVMLSNV-UHFFFAOYSA-N 278.337 2.061 30 40 CEEB C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)C[C@H]1c1ccccc1 36556721 QWNMDOMUHSIIFH-QRTARXTBSA-N 288.343 2.230 30 40 CEEB CN1C(=O)C[C@@H](C(=O)O)S/C1=N/c1ccc(Cl)cc1 100263768 YVBHERMNHADQEU-DMPSHJKHSA-N 298.751 2.376 30 40 CEEB CSc1nc2nc(N)c(C#N)c(-c3ccc(C)cc3)n2n1 41181227 CRSCVWAVCGDDEH-UHFFFAOYSA-N 296.359 2.276 30 40 CEEB C#CCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C 24566771 BJRKSXZZGUCSPP-UHFFFAOYSA-N 273.723 2.197 30 40 CEEB C=C(C)CN(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 7681133 SBRLTFMUWCUQRA-UHFFFAOYSA-N 289.379 2.482 30 40 CEEB C=CCNC(=O)CCc1nc(-c2cccs2)no1 7949412 VMXQBVKLGXHDOU-UHFFFAOYSA-N 263.322 2.033 30 40 CEEB N#Cc1cnc2ccccc2c1N[C@@H]1CC(=O)N(C2CC2)C1 95406859 NHQFOBCVYZKXEU-GFCCVEGCSA-N 292.342 2.282 30 40 CEEB C#CCOc1ccccc1CN(C)[C@H](C)C(=O)NC(C)C 68829176 VRYNNNZASNOVHM-CQSZACIVSA-N 288.391 2.044 30 40 CEEB Cc1nc2n(n1)[C@H](c1ccncc1)C1=C(C[C@@H](C)CC1=O)N2 22608074 WISSPHJRDQQSNR-RFAUZJTJSA-N 295.346 2.250 30 40 CEEB CCCN(CC#N)C/C(O)=N/[C@](C)(C#N)C(C)C 82067957 IPKYVNMQRKVAJR-CYBMUJFWSA-N 250.346 2.117 30 40 CEEB C=C(Br)Cn1nc(-c2ccco2)oc1=O 69627167 MGBCGPDVGAWMRH-UHFFFAOYSA-N 271.070 2.005 30 40 CEEB N#Cc1cc(S(=O)(=O)Nc2ccon2)ccc1Cl 97048765 OBHYQSLIVTVKPM-UHFFFAOYSA-N 283.696 2.000 30 40 CEEB C[C@@H]1OCC[C@H]1C(=O)Nc1nc2c(cc1C#N)CCCC2 122128444 GWZZOEHXURBRCC-GXFFZTMASA-N 285.347 2.196 30 40 CEEB Cc1ccc2c(CC/N=C(\N)N(C)C3CC3)cn(C)c2c1 187145347 DVHUJOLWVHKZDG-UHFFFAOYSA-N 284.407 2.438 30 40 CEEB C=CC[C@H](C)NC(=O)NCC1CCC2(CC1)OCCO2 192282623 PDNYNSJRXNTRRJ-LBPRGKRZSA-N 282.384 2.184 30 40 CEEB CC(C)OCCCC/N=C(\N)N1CCC[C@H](C)C1 97238605 KCNHJNOCHXBVOK-ZDUSSCGKSA-N 255.406 2.238 30 40 CEEB N#CCc1cccc(C(=O)N2C[C@@H]3CCC[C@H]3[C@H]2C(=O)O)c1 262795540 ABQYFWZQFNKYKO-ZNMIVQPWSA-N 298.342 2.078 30 40 CEEB Cc1cnn(C[C@@H](C)NCc2ccccc2C#N)c1 72253170 KSEGDIDSEKVQPR-CYBMUJFWSA-N 254.337 2.242 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1 5031529 PZUPHRFHGFOIGG-HAPAKHMDSA-N 278.377 2.449 30 40 CEEB O=C1CCCC(=O)C1=C1OCCN1Cc1ccccc1 13637227 RIAVIIWUWQEDEL-UHFFFAOYSA-N 271.316 2.053 30 40 CEEB Nc1ccc(-c2ccc(/N=C(\C=N/O)NO)cc2)cc1 17142869 UYNRSQQDJCHLCR-SXGWCWSVSA-N 270.292 2.405 30 40 CEEB C=CCNC(=O)[C@@H](C#N)C(=O)c1ccc(C)c(Cl)c1 100819218 AIBVIKYKYMCHSH-NSHDSACASA-N 276.723 2.273 30 40 CEEB CCOC(=O)C1=NO[C@](C)([C@H]2CC=C(C)C(=O)C2)C1 12412841 IMVACIZDBAUCCU-HZMBPMFUSA-N 265.309 2.010 30 40 CEEB CC1CC(=O)C(=C2OCCN2Cc2ccccc2)C(=O)C1 20800784 AWESVRSZPNKBBX-UHFFFAOYSA-N 285.343 2.299 30 40 CEEB N#Cc1ccccc1OCC(=O)NCc1ccccc1 3445472 PTDWFPMDMIVEEN-UHFFFAOYSA-N 266.300 2.253 30 40 CEEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)c1 4180782 JRMIIULMWQOTRJ-OAHLLOKOSA-N 296.330 2.309 30 40 CEEB CCCCC(=O)/N=C(\N)Nc1nc2ccccc2o1 5731843 JCFXCODXNYCMJB-UHFFFAOYSA-N 260.297 2.271 30 40 CEEB C[C@H](CCOc1ccccc1)C(=O)NC1(C#N)CC1 73095205 ZVDZHPPIGZAVSL-GFCCVEGCSA-N 258.321 2.264 30 40 CEEB N#C[C@@]1(NC(=O)CCOCc2ccccc2)CCSC1 71828064 MEVDQVBVFFOPIE-HNNXBMFYSA-N 290.388 2.109 30 40 CEEB C=CCNC(=O)[C@@H](C)Nc1cnn(-c2ccccc2)c1C 126475294 ZYQIZGCURWOUPY-GFCCVEGCSA-N 284.363 2.283 30 40 CEEB Cc1cccc(S(=O)(=O)/N=C(\O)c2cnc(C)s2)c1 78445760 PFKWKIWEDKDGDB-UHFFFAOYSA-N 296.373 2.453 30 40 CEEB C#CCOc1c(Br)cc(OC)cc1C(=O)O 225280353 FECRRVRREDKBAT-UHFFFAOYSA-N 285.093 2.168 30 40 CEEB COCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1 225868253 SWJJNXDGBGHRTG-TXEJJXNPSA-N 276.384 2.071 30 40 CEEB N[C@H](CS)c1nc2cc(Br)ccc2[nH]1 85397130 OZVHVCLGSKOWPE-ZCFIWIBFSA-N 272.171 2.255 30 40 CEEB Cc1ccc(NN=C2CCCNC2=O)c(Br)c1 242701678 WJHHTFWGVUINRJ-UHFFFAOYSA-N 296.168 2.435 30 40 CEEB CC[C@H](C#N)NC(=O)CCCOc1cccc(C(C)=O)c1 69508534 GTSUZVXSFYHJML-CQSZACIVSA-N 288.347 2.467 30 40 CEEB C#CCNC(=O)CN1CCC[C@@H]1Cc1ccccc1Cl 49000693 LPGDFBLQPAVFCV-CQSZACIVSA-N 290.794 2.096 30 40 CEEB N#Cc1cccc(NC(=O)N[C@H](CO)c2ccccc2)c1 57825337 ZEHOMGWBTMEZTQ-OAHLLOKOSA-N 281.315 2.413 30 40 CEEB N#Cc1ccc(CN2CCN(c3ccccn3)CC2)cc1 6653271 CEMPZWGPDXVUKB-UHFFFAOYSA-N 278.359 2.275 30 40 CEEB COc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)CCC3)cc1 198359 NTCHRSDSZDBGGN-UHFFFAOYSA-N 294.310 2.237 30 40 CEEB Cc1ccc[n+](CC(=O)Nc2sc(C)c(C)c2C#N)c1 4967397 DYMLHKJJNUSQDF-UHFFFAOYSA-O 286.380 2.471 30 40 CEEB O=[N+]([O-])c1ccc(O)c(/C=N/CCCn2ccnc2)c1 12341054 NTDFNVGMRUUCCS-NTEUORMPSA-N 274.280 2.006 30 40 CEEB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Oc1ccccc1C#N 12759343 HXCAGBZZOFBIJC-LBPRGKRZSA-N 298.346 2.315 30 40 CEEB N/C(CSc1ccccn1)=N\Nc1cccc(F)n1 4051819 RPQLICKVSCQOIU-UHFFFAOYSA-N 277.328 2.092 30 40 CEEB N#Cc1ccc(OCCN2CCOC[C@H]2C2CC2)cc1 90008815 YBLZYXPAGDTQJH-INIZCTEOSA-N 272.348 2.048 30 40 CEEB N#Cc1cccc(CN[C@@H]2CCCCC[C@@H]2C(N)=O)c1 97113896 DEJCFURFHJYIFI-LSDHHAIUSA-N 271.364 2.082 30 40 CEEB CC(C)(O)[C@H]1CCCN1c1ccc([N+](=O)[O-])c(C#N)c1 97145359 DUWBEADWDYENLO-CYBMUJFWSA-N 275.308 2.206 30 40 CEEB N#Cc1ccc(N2CCOCC2)cc1Br 95081087 MPYSPMNYPHRBFY-UHFFFAOYSA-N 267.126 2.157 30 40 CEEB Cc1nnc(N[C@H](C)[C@@H](C)n2cccn2)c(C#N)c1C 75606612 GFVNNWCUPJKAQJ-VXGBXAGGSA-N 270.340 2.223 30 40 CEEB N#Cc1cnn(C(=O)c2ccc3ccccc3c2)c1N 64447481 QNUYUFOCKBYZTG-UHFFFAOYSA-N 262.272 2.179 30 40 CEEB CO/N=C(/CNC(=O)C1CC1)c1ccc(Cl)cc1 5719833 PZWTUHOHYAPSRZ-VBKFSLOCSA-N 266.728 2.217 30 40 CEEB Cc1ccc(-c2ccc(=O)n(CCC#N)n2)cc1C 5795221 LOYMHUZJELNKIY-UHFFFAOYSA-N 253.305 2.441 30 40 CEEB Cc1csc(NC(=O)COc2ccccc2C#N)n1 3415272 MDYOECIITJMQLI-UHFFFAOYSA-N 273.317 2.341 30 40 CEEB Cc1cc(NC(=O)/C=C/c2cccc(C#N)c2)n(C)n1 40090317 LPKALQCNSTWDLP-VOTSOKGWSA-N 266.304 2.252 30 40 CEEB COc1cccc(/C=N/c2ccc(C(N)=O)cc2)c1O 353634 JDPWUEPIIRMZLR-RQZCQDPDSA-N 270.288 2.250 30 40 CEEB C#CC(C)(C)OC(=O)NC(=O)C(Cl)(Cl)Cl 1710644 ASMXVJPZMHARIV-UHFFFAOYSA-N 272.515 2.021 30 40 CEEB N#CCN(C(=O)/C=C/c1ccc2c(c1)CCO2)C1CC1 58294513 LRXGCXIUTPQWHO-QHHAFSJGSA-N 268.316 2.149 30 40 CEEB CCc1ccc(OCC(=O)N(CC#N)C2CC2)cc1 58309437 MHPXIWFZZLMXOK-UHFFFAOYSA-N 258.321 2.142 30 40 CEEB C#Cc1cccc(NC(=O)[C@H]2COc3ccccc3O2)c1 12978326 GCBSVLIRAYHUJZ-MRXNPFEDSA-N 279.295 2.446 30 40 CEEB CCOc1cc(C#N)ccc1Oc1ncnc2c1cnn2C 12912319 PXXAKZCAFFYWDQ-UHFFFAOYSA-N 295.302 2.426 30 40 CEEB COc1ccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1 13123981 JZHLEVGEMOCQTH-AWEZNQCLSA-N 284.319 2.165 30 40 CEEB CCN/C(S)=N/N=C\c1ccc(OCC)c(OC)c1 5012112 JFYFYWJWUFYIOL-DHDCSXOGSA-N 281.381 2.323 30 40 CEEB CC[C@@]1(C)NC(=O)N(/N=C/c2c[nH]c3ccccc23)C1=O 6224471 NTIHXZDFGPCSOO-GFHWABCWSA-N 284.319 2.222 30 40 CEEB C[C@H]1CCCN(Cc2nc3ccccc3c(=O)n2CC#N)C1 14111925 AEXKBBBYWGOGQU-ZDUSSCGKSA-N 296.374 2.152 30 40 CEEB C=CCNC(=O)CSc1nc2ccc(C)cc2[nH]1 6506518 WYOJIVFRFHQKKK-UHFFFAOYSA-N 261.350 2.266 30 40 CEEB C=CCc1cc(C(=O)NC[C@H]2CCCO2)ccc1OC 408705538 IDVHQBQCXSFBBI-CQSZACIVSA-N 275.348 2.333 30 40 CEEB N#CC1(C(=O)N2CCC[C@@H]2Cn2cccn2)CCCCC1 71866665 WXBMEAQVXPHEED-CQSZACIVSA-N 286.379 2.348 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccsc1)n1ncnc1N2 18195917 GIZWCEIDQAEPLF-GFCCVEGCSA-N 272.333 2.362 30 40 CEEB CC(C)C[C@@H](C)OCCC(=O)N[C@@]1(C#N)CCSC1 87233669 PZTJZQGROJWGQJ-TZMCWYRMSA-N 284.425 2.343 30 40 CEEB Cc1cc(N(C)C)nc(N/C(O)=N/Cc2cccs2)n1 330031873 FHUYYNWNZJMPDU-UHFFFAOYSA-N 291.380 2.439 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccs1 96184363 OGRWSTCVVPDWKI-UONOGXRCSA-N 276.405 2.152 30 40 CEEB C=C(Br)CN[C@@H](COC)c1ccco1 96502718 GQWRYVBSXVRMAM-VIFPVBQESA-N 260.131 2.465 30 40 CEEB C=CCO[C@@H]1CCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1 96502617 WDRJWBVLHCNNBM-BXUZGUMPSA-N 291.395 2.324 30 40 CEEB Cc1cccnc1CNC(=O)NCc1cc(C#N)ccc1F 96444024 AYUOKPCJKJSKQL-UHFFFAOYSA-N 298.321 2.400 30 40 CEEB Cc1cnn(C/C(O)=N/c2ncn(Cc3ccccc3)n2)c1 64808217 HSITYKIQYZTNMV-UHFFFAOYSA-N 296.334 2.120 30 40 CEEB C=CCNC(=S)N/N=C(\CCC)c1ccccn1 5706973 CTBRLWIPRVINOD-FOWTUZBSSA-N 262.382 2.236 30 40 CEEB C=CCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21 38488246 GDAUNDOXQNTVGS-UHFFFAOYSA-N 292.342 2.401 30 40 CEEB NC(=S)N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 372054 XBEQJQOQNBKEBO-VGOFMYFVSA-N 290.304 2.022 30 40 CEEB CC[C@@H](C)/N=C(/N)NCc1ccccc1CN1CCCC1 58185283 UCDLGANMHWXREF-CQSZACIVSA-N 288.439 2.485 30 40 CEEB CC(C)C[C@H](CO)NC(=O)N[C@@H](C)c1cccc(C#N)c1 95424878 NQJZBPQTOAEMMA-SWLSCSKDSA-N 289.379 2.325 30 40 CEEB CCOCCC/C(O)=N/S(=O)(=O)c1ccccc1C 48426615 BYKUXHRZMWWOGW-UHFFFAOYSA-N 285.365 2.457 30 40 CEEB CCCCNC(=S)N/N=C(\C)c1ccc(O)cc1 6298818 UMXQVZPNBWGDFI-XNTDXEJSSA-N 265.382 2.380 30 40 CEEB CC[C@H](Oc1ccccc1C)C(=O)NC[C@H](C)C#N 96454326 ORVDXDCBROROSJ-YPMHNXCESA-N 260.337 2.428 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 218513922 KNFSLFQFLQEERB-SDDRHHMPSA-N 269.753 2.380 30 40 CEEB C#CC(C)(C)OC[C@H](O)C[N+](C)(C)Cc1ccccc1 226071987 AGAZOGVGORCSIB-MRXNPFEDSA-N 276.400 2.052 30 40 CEEB CCn1cc(OCc2ccc(C#N)cc2OC)cn1 193557663 FPWOVRGWULPXOJ-UHFFFAOYSA-N 257.293 2.362 30 40 CEEB C#CCOC(=O)c1cc(-n2cccc2)ccc1N(C)C 226279220 QPRKAQJGWQFYLG-UHFFFAOYSA-N 268.316 2.333 30 40 CEEB N/C(=N/Cc1ccc(Cl)cn1)N1CCCCCC1 195550239 XHGITMHKLNMZRF-UHFFFAOYSA-N 266.776 2.426 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@H](Oc2ccnc(C#N)c2)C1 96300595 QILKYBHHUCMWQW-ZDUSSCGKSA-N 289.335 2.341 30 40 CEEB CCOC(=O)[C@@H](C#N)/C=N/c1cccc(N(C)C)c1 17107416 FGDZIGZSOSOQSB-YAFRSCOQSA-N 259.309 2.158 30 40 CEEB Cc1ccc(C#N)c(NCC(=O)N2CCc3ccccc32)n1 161100849 ZRBOVBYOSNLCTM-UHFFFAOYSA-N 292.342 2.263 30 40 CEEB Cc1[nH]nc(O)c1[C@H](c1ccccc1)C(C#N)C#N 41285 PREWUOUZXDHVOV-CYBMUJFWSA-N 252.277 2.219 30 40 CEEB Cc1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)s1 125522 VJXFEIUABSKZPB-RIYZIHGNSA-N 280.374 2.455 30 40 CEEB N#Cc1c(NCCO)nc(-c2ccco2)c2c1CCCC2 20573534 VUATUGDHHIJIFL-UHFFFAOYSA-N 283.331 2.496 30 40 CEEB Cc1nnc(N2CCN(c3ccccc3)CC2)c(C#N)c1C 24052568 LWKYPZNAHGCZIZ-UHFFFAOYSA-N 293.374 2.292 30 40 CEEB CC(C)NC(=O)[C@H](C#N)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 106867702 JOBROYNCWDNNOF-WUHRBBMRSA-N 262.353 2.046 30 40 CEEB N#CCCOC(=O)CSc1ccccc1[N+](=O)[O-] 1795136 GLMXEUUZXPUZDI-UHFFFAOYSA-N 266.278 2.144 30 40 CEEB CC/N=C(\NCC)NCc1cn2cc(Cl)ccc2n1 58112191 HGSYTFXYRPDHFM-UHFFFAOYSA-N 279.775 2.063 30 40 CEEB COc1ccc(C/C(C)=N/Nc2nc(C)cc(=O)[nH]2)cc1 13637764 BTFSTYQHKDKRCA-WOJGMQOQSA-N 286.335 2.117 30 40 CEEB CC[C@@H](C)[C@@H](NCC#Cc1cccc(Cl)c1)C(N)=O 95452696 GQNSKECLPXTRRE-BXUZGUMPSA-N 278.783 2.181 30 40 CEEB CCN(CC)C(=O)[C@H]1CCCN1C(=O)c1cccc(C#N)c1 67621575 SVMDUOKAHUKAHD-OAHLLOKOSA-N 299.374 2.031 30 40 CEEB C[C@H](C#N)CNC(=O)c1sccc1Br 71888623 KNPBVOFVIAGHLU-ZCFIWIBFSA-N 273.155 2.400 30 40 CEEB Cc1nnc(S)n1/N=C/c1cc2c(cc1Cl)OCO2 408867337 LOZZFIDSRCYDQI-YIXHJXPBSA-N 296.739 2.140 30 40 CEEB C=C(Cl)CNC(=O)Nc1cccc(C(=O)OC)c1 76775168 KNQNLLUKDGPODH-UHFFFAOYSA-N 268.700 2.347 30 40 CEEB Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1 253566695 JGFYASIAVAJUSL-VXCYWMLUSA-N 284.315 2.119 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)N[C@H]1C[C@@H]1C 78441178 DOELFYMQGBRKQU-FZMZJTMJSA-N 260.312 2.379 30 40 CEEB C[C@H]1S/C(=N/N=C\c2ccc(Cl)cc2)NC1=O 13547941 GWZVMNYOTPGVLK-NCEFMCJXSA-N 267.741 2.281 30 40 CEEB c1ccc2cc(OC[C@H]3CO3)c(OC[C@H]3CO3)cc2c1 1575031 MPYZUNNAXVBHDC-ZIAGYGMSSA-N 272.300 2.395 30 40 CEEB N#Cc1ccnc(N2CC(n3cnc4ccccc43)C2)c1 1775976209 WFBMCKBOARPLKO-UHFFFAOYSA-N 275.315 2.364 30 40 CEEB CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 813551 XYMLKCFTPGAPOT-CQSZACIVSA-N 284.315 2.057 30 40 CEEB C=CCC[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C 72482036 NLXLJIYDPZIPJX-LLVKDONJSA-N 270.373 2.324 30 40 CEEB CC[C@H](C#N)NC(=O)c1cccc(OCC(F)(F)F)n1 95399719 JKYHHORFYPTLKY-MRVPVSSYSA-N 287.241 2.055 30 40 CEEB O=C1CCCC2=C1[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])O2 100929274 MSQIFBFZTVPDAY-OCCSQVGLSA-N 259.261 2.410 30 40 CEEB C=CCNC(=O)[C@@H](C)Oc1cc(Cl)ccc1C(=O)O 13315948 IJYKZYUOEBUOIC-MRVPVSSYSA-N 283.711 2.108 30 40 CEEB Cn1cnc2c1CCN(Cc1cn3ccccc3c1C#N)C2 69490267 OTIMMNPJBXCKDP-UHFFFAOYSA-N 291.358 2.103 30 40 CEEB CC[C@@H](C)/N=C(/N)NCC1(c2ccccc2OC)CC1 71185793 DIFLVOPVXQWCHO-GFCCVEGCSA-N 275.396 2.430 30 40 CEEB C#CCSCCN[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 97034712 IUJMPZJVYXZHRC-MJBXVCDLSA-N 265.422 2.290 30 40 CEEB Cc1cccc2nc(CNC(=O)c3cc(C#N)c[nH]3)n(C)c12 89689008 SLMZYHSYBICUBH-UHFFFAOYSA-N 293.330 2.012 30 40 CEEB CCc1ccc([C@H]2[C@@H](C#N)[C@@H]2S(=O)(=O)CC)cc1 218540891 MHLLIPHPNOSXBH-RDBSUJKOSA-N 263.362 2.289 30 40 CEEB N#CCCN(Cc1ccco1)C(=O)Cc1cccc(O)c1 97236547 HVIBJHOJRVZARB-UHFFFAOYSA-N 284.315 2.470 30 40 CEEB CCOC(=O)/C(C)=N/Nc1cc(C)ccc1OC 165933 FCPXRKPPKXOWGH-GXDHUFHOSA-N 250.298 2.355 30 40 CEEB Cc1onc(C(=O)O)c1COc1ccc(C#N)cc1 34926089 PLYQSBIOZCYNIS-UHFFFAOYSA-N 258.233 2.132 30 40 CEEB N#Cc1c(F)cccc1NCC(=O)NCc1ccco1 44874427 VCPMHEANQUNCMT-UHFFFAOYSA-N 273.267 2.019 30 40 CEEB O/N=C1\C[C@H]2[C@@H]3C/C(=N\O)[C@H]4[C@H]5C=C[C@H]6C5C([C@H]2[C@@H]16)[C@H]34 104291375 OVLMSHCCXMWFEX-DNCPBVGESA-N 270.332 2.227 30 40 CEEB CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O 408817393 NGOXEEPHFCKAOA-FLIBITNWSA-N 274.301 2.255 30 40 CEEB CN(C)c1cc(N/N=C/c2ccccc2)nc(N(C)C)n1 9553741 APGLINRJTWKNDT-LFIBNONCSA-N 284.367 2.055 30 40 CEEB CC[C@H](C)[C@@H](N/C(O)=N/Cc1ccc(C)cc1)C(=O)O 82066688 CWARUSYMVBIZKY-WCQYABFASA-N 278.352 2.498 30 40 CEEB N#Cc1ccc(-c2nn3cnnc3s2)cc1Cl 41126824 JCKPSGDRWKKWGP-UHFFFAOYSA-N 261.697 2.378 30 40 CEEB C[C@H](OC(=O)c1ccn(C)c(=O)c1)c1ccc(C#N)cc1 96451144 ZOLNDDZOLSOKPT-NSHDSACASA-N 282.299 2.175 30 40 CEEB C#CC[C@@H](OC(=O)c1cccc(C(=O)NC)c1)C1CC1 96456371 HAGNUKFEQRBTGZ-CQSZACIVSA-N 271.316 2.005 30 40 CEEB COCCC1(CNc2nccnc2C#N)CCCC1 89410186 BBWOUQBCLULKIW-UHFFFAOYSA-N 260.341 2.357 30 40 CEEB CCc1nnc(N/N=C/c2ccco2)n1/N=C/c1ccco1 5318718 FJGKQAJZWRPCAP-KAVGSWPWSA-N 298.306 2.355 30 40 CEEB N#Cc1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 250200849 QSSVVZABEMEAEW-DUBDDPSESA-N 282.299 2.020 30 40 CEEB N#Cc1ccccc1COc1ccc(-n2cnnn2)cc1 3378866 LGFKDFCJGMMJDR-UHFFFAOYSA-N 277.287 2.113 30 40 CEEB C=CCn1/c(=N/C(C)=O)sc2cc(F)ccc21 4191106 AGGVSBRNLRKCOA-OWBHPGMISA-N 250.298 2.475 30 40 CEEB Cc1noc(C)c1CN(C)C(=O)COc1cccc(C#N)c1 52640545 LDDOITAUJUBYBC-UHFFFAOYSA-N 299.330 2.201 30 40 CEEB N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1ccc(F)cc1 103717638 NDDRPYWIEBGERN-LBPRGKRZSA-N 283.262 2.182 30 40 CEEB COC(=O)C[N+](C)(C)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 2290836 KQFMSEDFMUSEJD-CPUCHLNUSA-N 298.447 2.467 30 40 CEEB O=C(Nc1ccccc1)C(=NO)C(=O)Nc1ccccc1 1410200 ZTLJDBYKVQYJCB-UHFFFAOYSA-N 283.287 2.094 30 40 CEEB CN(Cc1nccn1C(F)F)c1ncccc1C#N 26710342 CXMWJDKTBCSZHB-UHFFFAOYSA-N 263.251 2.181 30 40 CEEB CCOC(=O)c1ccc(/N=C2\SCC(=O)N2C)cc1 100216119 YPUYZTSKGKWEDF-YPKPFQOOSA-N 278.333 2.056 30 40 CEEB CC(=O)NC(=S)Nc1sc(C)c(C)c1C#N 9140958 DTFXKVKTZRAOFN-UHFFFAOYSA-N 253.352 2.070 30 40 CEEB CCOC(=O)[C@H](C(C)=O)C(=O)/C=C/c1ccccc1 104151662 OABDLSWGEMVREJ-ATWMFIQVSA-N 260.289 2.037 30 40 CEEB N#Cc1ccccc1CN1CCN(c2nccs2)CC1 19509155 AKZMILTVQKFXSI-UHFFFAOYSA-N 284.388 2.337 30 40 CEEB CCN(CC)C(=O)C(=O)c1cccn1-c1ccccc1C#N 4054759 XZVJUHGGCFLCFM-UHFFFAOYSA-N 295.342 2.400 30 40 CEEB O=C1O[C@@H]2C=CC=C[C@@H]2C(Nc2ccccc2)=C1[N+](=O)[O-] 4869719 WNVGTJLDANQQQF-NWDGAFQWSA-N 284.271 2.254 30 40 CEEB CNC(=O)C1CCC(Nc2ccc(C#N)cc2F)CC1 69655699 KRXJSJUVRPQXQH-UHFFFAOYSA-N 275.327 2.414 30 40 CEEB Cc1ccc(S(=O)(=O)N(CCC#N)C2CC2)c(F)c1 69707634 MLVJZKHPUIZBRX-UHFFFAOYSA-N 282.340 2.201 30 40 CEEB CN(C)[C@@H]1CC[C@H](Nc2ccc([N+](=O)[O-])c(C#N)c2)C1 97145415 GYPABYFEIMHFEU-QWHCGFSZSA-N 274.324 2.361 30 40 CEEB N#Cc1ccc(N2CCO[C@H](c3cccc(O)c3)C2)cn1 89601683 GLHMFYUFJUPSHT-INIZCTEOSA-N 281.315 2.237 30 40 CEEB CCOC(=O)CN/C(=N/O)c1c(Cl)cccc1Cl 4695222 YODAUEQSYCHMTP-UHFFFAOYSA-N 291.134 2.282 30 40 CEEB C#CC[C@@H](C)OC(=O)c1cnc(-c2ncccn2)s1 83785379 ZVOIUWUEZDJEJG-SECBINFHSA-N 273.317 2.169 30 40 CEEB CCOc1ccc(-c2noc(N)c2C#N)cc1OC 226099616 VDPOAIQGTGNRDA-UHFFFAOYSA-N 259.265 2.203 30 40 CEEB CCOc1ccccc1-n1nc(C#N)c(N(CC)CC)n1 256046981 JKPXGCVCGSIILZ-UHFFFAOYSA-N 285.351 2.384 30 40 CEEB C=CCN(CC1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1 92361745 ZCXBHCKPFDPQEV-NRXISQOPSA-N 285.453 2.488 30 40 CEEB CC(C)(C)C(=O)NC1CCN(c2cccnc2C#N)CC1 2086921296 BGVQSEQRZVPMGB-UHFFFAOYSA-N 286.379 2.084 30 40 CEEB CN(C)[C@@H]1CCC[C@H]1Oc1nc2c(cc1C#N)CCC2 585652919 YVIOOYUSECHSKQ-HUUCEWRRSA-N 271.364 2.303 30 40 CEEB O=c1[nH]c2ccc(/N=C\c3ccc(O)cc3)cc2[nH]1 100480292 OORANKDSXZXZDD-NVNXTCNLSA-N 253.261 2.312 30 40 CEEB CN(C(=O)CSCC#N)[C@@H]1CCc2ccccc21 42039010 GKTCIJWZIONGQD-CYBMUJFWSA-N 260.362 2.389 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)c2ccccn2)cc1 1418751 AYRBSPDGGWQHTI-UHFFFAOYSA-N 276.317 2.084 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCC[C@@H](C)C1 58129746 GVTPPSNDJLACEQ-IPYPFGDCSA-N 265.401 2.161 30 40 CEEB COc1ccc(/C=C/C(=O)N(C)CCC#N)cc1OC 3209650 PDAMTPYAZINHHN-SOFGYWHQSA-N 274.320 2.089 30 40 CEEB O=C1N(O)[C@@]2(C=CCCC2)/C(=N\O)C12CCCCC2 100458226 FTANTFDDWBMRRV-ADVGAGMGSA-N 264.325 2.477 30 40 CEEB N#C[C@@H](C(=O)C[C@H]1CCCO1)c1nc2ccccc2[nH]1 48520503 LLQRJPOCPLBNBK-MNOVXSKESA-N 269.304 2.308 30 40 CEEB N#CCC[C@H](C#N)Cn1cnc2ccc(Cl)cc2c1=O 9254145 DWRMZEAWTGROIA-SNVBAGLBSA-N 286.722 2.493 30 40 CEEB Cc1ccc(-n2nnnc2SCCCC#N)cc1 9315331 JGJLACGKYYRTTC-UHFFFAOYSA-N 259.338 2.367 30 40 CEEB CCOC(=O)c1cnc2c(C#N)cccc2c1N(C)C 62719765 GZIGORQTFWEWQT-UHFFFAOYSA-N 269.304 2.349 30 40 CEEB COc1ccccc1N1CCN(C(=O)C2(C#N)CCC2)CC1 71914331 BFZUJVKRAJCLSQ-UHFFFAOYSA-N 299.374 2.038 30 40 CEEB C[C@H](NCCOc1ccccc1C#N)[C@@H](C)n1cccn1 69972368 YYPARHJAXIBIEM-UONOGXRCSA-N 284.363 2.373 30 40 CEEB COCc1cc(B2OC(C)(C)C(C)(C)O2)cs1 521399132 OYPAUYMYVLQUBY-UHFFFAOYSA-N 254.160 2.194 30 40 CEEB CSc1nc(N)c(C#N)c(COc2ccccc2)n1 223680123 YWAZERNBLNJOQC-UHFFFAOYSA-N 272.333 2.231 30 40 CEEB CS(=O)(=O)[C@H]1CCC[C@H](Nc2cccc(F)c2C#N)C1 77235854 QXRWMCMSTAFRIX-QWRGUYRKSA-N 296.367 2.465 30 40 CEEB CC1(C)OB(c2cncc(OC(F)(F)F)c2)OC1(C)C 306923431 GAAOKIYFERGOLZ-UHFFFAOYSA-N 289.062 2.279 30 40 CEEB COc1ccc(/C(C)=N/NC(=S)NC(C)C)cc1 5119989 FTUTWXGMFSHQKR-XNTDXEJSSA-N 265.382 2.292 30 40 CEEB C=CCCC(=O)N1CCC(N(C)c2ccccn2)CC1 1889111448 UCFYVXOQIPDGSD-UHFFFAOYSA-N 273.380 2.475 30 40 CEEB C=CCO[C@@H]1CN(CC2CCCCC2)[C@@H]2COC[C@H]12 2055719452 HMBJXZCEVOZLFH-ARFHVFGLSA-N 265.397 2.469 30 40 CEEB COc1cccc(N2CCN(c3ccc(C#N)cn3)CC2)c1 20260757 LBIXWNZDNIQLBW-UHFFFAOYSA-N 294.358 2.288 30 40 CEEB N#CCN1CCN(Cc2ccc(Cl)s2)CC1 32797255 DONXWEYHEYEFHE-UHFFFAOYSA-N 255.774 2.043 30 40 CEEB Cc1ccc(CN(C)S(=O)(=O)c2ccccc2C#N)o1 23863525 AIIJAPANRZEDHJ-UHFFFAOYSA-N 290.344 2.280 30 40 CEEB C=CCOC(=O)Nc1ccc(S(=O)(=O)CC)cc1 1698199 VSOGEXZTXRQAER-UHFFFAOYSA-N 269.322 2.215 30 40 CEEB CCC(C)(C)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 58442152 NLAAPKRUIAGUFU-UHFFFAOYSA-N 297.362 2.245 30 40 CEEB Cc1ncc(CO)c(/C=N/Cc2ccc(F)cc2)c1O 5110667 BZQFTWGFZLIKRQ-CAOOACKPSA-N 274.295 2.346 30 40 CEEB CCc1ccc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 7441897 AVXGOGGDAZYCKH-UHFFFAOYSA-N 295.342 2.177 30 40 CEEB C=C(C)CNc1cc(S(=O)(=O)N(C)C)ccc1NCC 17525281 XFWVMADAZGTKLR-UHFFFAOYSA-N 297.424 2.357 30 40 CEEB CNC(=O)c1ccc(CN(C)c2ccc(F)cc2C#N)o1 95403204 YTRIHVWUNKBWIU-UHFFFAOYSA-N 287.294 2.286 30 40 CEEB C#CCNC(=O)[C@@H](C)S[C@@H](C)c1nc(CCCC)no1 89954879 YRVYFVIVQHMGJJ-MNOVXSKESA-N 295.408 2.344 30 40 CEEB CSC[C@](C)(O)CNc1ccc(F)cc1C#N 89901371 KCHRZSIOFUQDBK-GFCCVEGCSA-N 254.330 2.223 30 40 CEEB N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2CO)c1 252477951 YMJOIDWWWWRJOI-DDHJSBNISA-N 285.347 2.087 30 40 CEEB C=CCOC(=O)/C(Cl)=C(\Cl)C(=O)OCC=C 5426639 JZCRWUUVOOTKRG-BQYQJAHWSA-N 265.092 2.134 30 40 CEEB C[C@H]1CO[C@H](C)CN1CCOc1cccc(C#N)c1 106082353 LWGBDWPMDGCLRC-QWHCGFSZSA-N 260.337 2.046 30 40 CEEB N#Cc1ccccc1OCCSc1nc2ncccn2n1 58439565 ILNVCMZZDCZGJN-UHFFFAOYSA-N 297.343 2.167 30 40 CEEB N#C[C@@H](c1ccccc1Br)N1CCOCC1 37356988 JDBWNHVPBRFVGZ-LBPRGKRZSA-N 281.153 2.346 30 40 CEEB in-vitro Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCO3)cc1 4349976 RNOQQHRHOFZNBY-UHFFFAOYSA-N 298.298 2.201 30 40 CEEB NC(=O)COc1ccc(C(=O)/C=C/c2ccccc2)cc1 4419781 GWTMMRLRNBKVFU-IZZDOVSWSA-N 281.311 2.447 30 40 CEEB CN(C(=O)[C@@H]1C[C@@H]1c1cnn(C)c1)c1cccc(C#N)c1 69167100 VWHQXPWDQKYWGX-HUUCEWRRSA-N 280.331 2.058 30 40 CEEB O=C1CCCC2=C1[C@@H](c1cccnc1)c1c(O)n[nH]c1N2 18195486 QILCAGQQLMFLOU-LLVKDONJSA-N 282.303 2.075 30 40 CEEB C=CCNc1ncc(C(=O)N[C@@H]2CCCC[C@@H]2CO)s1 95996104 ROUPUMWWSZRNSS-GHMZBOCLSA-N 295.408 2.022 30 40 CEEB Cc1oc(-c2ccccc2)nc1CC(=O)N(C)CC#N 95957763 ZKOJBRRWZNAFFD-UHFFFAOYSA-N 269.304 2.175 30 40 CEEB CCCCCCOc1ccc(/C=N/N=C(N)N)cc1 33961113 VKBSQPDJLKXCTH-GZTJUZNOSA-N 262.357 2.253 30 40 CEEB Cc1nc(C(=O)O)c(C#N)c(C)c1Br 43827622 PEMFHBNFHMNPNL-UHFFFAOYSA-N 255.071 2.031 30 40 CEEB COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)cc1 12357084 CMIMEDYNRDOONE-FOWTUZBSSA-N 280.324 2.398 30 40 CEEB Nc1ccc2c(c1)/C(=N/O)c1cc([N+](=O)[O-])ccc1-2 17420373 PQVSIUPQJCDZET-SQFISAMPSA-N 255.233 2.384 30 40 CEEB N#CC1(NC(=O)COC(=O)C2CCCC2)CCCCC1 5507718 XSTZGQAVSSHBDG-UHFFFAOYSA-N 278.352 2.062 30 40 CEEB N#Cc1ccc(OCC(=O)NC(C2CC2)C2CC2)cc1 13015835 VYWURYFOXBAWRB-UHFFFAOYSA-N 270.332 2.242 30 40 CEEB CCc1nn2c(=N)c(C#N)n[nH]c2c1-c1cccc(Cl)c1 101264640 ZZUDJWQIISPKMN-UHFFFAOYSA-N 298.737 2.291 30 40 CEEB COc1cc2c(cc1OC)[C@H]1CC(=O)C=C(C)N1CC2 526543 QBFOWCZBFOTUBQ-CQSZACIVSA-N 273.332 2.480 30 40 CEEB biogenic O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCN(c2ccccc2)CC1 100971132 KVJURMOPYZMDGO-UQARZQBOSA-N 285.391 2.437 30 40 CEEB CCCCCCCCCCNC(=S)NNC(N)=S 59662493 MGRLOQDVKCBQGR-UHFFFAOYSA-N 290.502 2.339 30 40 CEEB CC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(C)o1 4694709 OYFXPRCNOYIAFN-GFCCVEGCSA-N 258.281 2.057 30 40 CEEB Cc1ccc(OCc2nc(C#N)c(N3CCOCC3)o2)cc1 6814667 GQNQOGYWSBVPLA-UHFFFAOYSA-N 299.330 2.270 30 40 CEEB CCCNS(=O)(=O)c1ccc(/C(C)=N/OCC)cc1 17696180 NOIJYBYKRCLCOX-RVDMUPIBSA-N 284.381 2.135 30 40 CEEB C=CCN1C(=O)N=C(O)/C(=C/c2nc3ccccc3[nH]2)C1=O 8973491 SUMDHYGDWJXJEB-HJWRWDBZSA-N 296.286 2.051 30 40 CEEB C[C@@H](CC[S@](C)=O)Nc1ncc(C#N)cc1Cl 76092982 PCYOZIJEFJGXHK-WNWIJWBNSA-N 271.773 2.176 30 40 CEEB Cc1cc(C)cc(-n2nc(C#N)c(N3CCCC3)n2)c1 256046329 FHKGBBWVKGLWRR-UHFFFAOYSA-N 267.336 2.356 30 40 CEEB Cc1csc([C@H](C#N)C(=O)NCc2ccccc2)n1 89705272 SALMHNNSDPEYTQ-GFCCVEGCSA-N 271.345 2.375 30 40 CEEB N#Cc1ncn(C[C@H]2CCc3ccccc3C2)c1C#N 125944330 YKDNRMFDKZCKRP-LBPRGKRZSA-N 262.316 2.432 30 40 CEEB C=CCCn1ccn(-c2cccc(Cl)c2)c(=O)c1=O 2298049389 VQSUTOAWIIUULA-UHFFFAOYSA-N 276.723 2.229 30 40 CEEB N#CCC(=O)Nc1ccccc1I 20046185 LSHXFOJQJDREFD-UHFFFAOYSA-N 286.072 2.143 30 40 CEEB C=CCN1CCN(C(=O)/C=C/c2ccccc2)CC1 20316482 BRVIIKCCHJFDAF-CMDGGOBGSA-N 256.349 2.030 30 40 CEEB NC(=S)N/N=C/c1cccn1-c1ccc(Cl)cc1 573123 RCBHOFABPFUCIR-OVCLIPMQSA-N 278.768 2.298 30 40 CEEB CCCCCCCCSc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1 1574523 OVOOHOJAECZPTF-UHFFFAOYSA-N 296.396 2.392 30 40 CEEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCN(Cc2ccccc2)CC1 100966012 BFGGGMZJMAEXBH-GNKPLSLPSA-N 299.418 2.433 30 40 CEEB Cc1csc(N2CCN(c3ccc(C#N)cn3)CC2)n1 29585784 REHOWAXYPWEWTD-UHFFFAOYSA-N 285.376 2.045 30 40 CEEB C=CCNC(=O)COc1ccc(Br)cc1F 12860611 JVMLBDJBVFWLNJ-UHFFFAOYSA-N 288.116 2.269 30 40 CEEB COc1ccc(OC)c(S(=O)(=O)/N=C(\O)[C@@H]2C[C@H]2C)c1 48492953 OVTBDQWPEYKKFK-PSASIEDQSA-N 299.348 2.005 30 40 CEEB N#Cc1ccc(N2CCN(Cc3ccncc3)CC2)c(F)c1 62639887 BSSRXJMALNOQAS-UHFFFAOYSA-N 296.349 2.415 30 40 CEEB C=C(C)CNC(=S)N/N=C(\C)c1ccc(C)o1 5416374 YCFIHYAHQTXTLL-GXDHUFHOSA-N 251.355 2.352 30 40 CEEB Cc1cc(CO/N=C/C(=O)Nc2cccc(F)c2)on1 70850847 BPVOOMLNEBPYEW-VIZOYTHASA-N 277.255 2.263 30 40 CEEB CC1(C)OB([C@@H](N)CCC(F)(F)F)OC1(C)C 1307258396 OMEBZFCSPSVLOL-ZETCQYMHSA-N 253.073 2.288 30 40 CEEB C=CCN1C(=O)/C(=C\c2ccccc2F)N=C1S 12363507 CXKJRFSOPSJRFM-DHZHZOJOSA-N 262.309 2.481 30 40 CEEB CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccc(Cl)cc1 19087806 WBTXSOMIDIBEJU-LBPRGKRZSA-N 290.706 2.148 30 40 CEEB CCCSC(=N)N/N=C/c1ccc([N+](=O)[O-])o1 6380780 JLLVIHBUJDLRSN-IZZDOVSWSA-N 256.287 2.189 30 40 CEEB CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)cc1 16884062 PZAWACKLWSSUMI-AWEZNQCLSA-N 289.404 2.134 30 40 CEEB N#Cc1cccnc1NC[C@H]1COc2ccccc2O1 24106881 CQEVUGXKPQGKCZ-LBPRGKRZSA-N 267.288 2.205 30 40 CEEB C=CCn1c(-c2ccccc2)cnc1SCC(N)=O 44085259 UITILNQMTSDRSA-UHFFFAOYSA-N 273.361 2.314 30 40 CEEB C=CCn1c(S[C@@H]2C[C@H](C)OC2=O)nnc1C1CC1 40462941 GSAYHUSONNIXJA-WCBMZHEXSA-N 279.365 2.138 30 40 CEEB CN(C)C(=O)c1cccc(CNc2ccc(C#N)cn2)c1 36394634 QFKCNZFUVSKYDC-UHFFFAOYSA-N 280.331 2.267 30 40 CEEB N#C[C@H](C(=O)Nc1nccs1)C(=O)c1ccccc1 12699411 VPOSIDDTCMOYIZ-JTQLQIEISA-N 271.301 2.104 30 40 CEEB CCOC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 69616604 QVCLHLDAWJBHAB-GFCCVEGCSA-N 291.326 2.412 30 40 CEEB C=CCNc1ncc(C(=O)N[C@@H]2CCCC[C@H]2CO)s1 95996106 ROUPUMWWSZRNSS-WDEREUQCSA-N 295.408 2.022 30 40 CEEB ON=Cc1cc(Br)c(N2CCCC2)o1 408850389 MTOWXQYMAFWRQX-UHFFFAOYSA-N 259.103 2.450 30 40 CEEB C#C[C@H](COC)NC(=O)Cc1c[nH]c2cccc(Cl)c12 521394268 JNDFBKBCIVQYQB-LLVKDONJSA-N 290.750 2.128 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)c1ccc([N+](=O)[O-])cc1 3850908 ZIWWXHZHJLTCMY-ZDUSSCGKSA-N 261.281 2.263 30 40 CEEB biogenic Cc1nn(C)c2c(Nc3ccc(C#N)cc3)ncnc12 32649405 WEPPLYWJWPNPLV-UHFFFAOYSA-N 264.292 2.287 30 40 CEEB COCCOc1c(N)cc(C#N)n1Cc1cccc(C)c1 225876026 FRMFTQNGSCRPDH-UHFFFAOYSA-N 285.347 2.324 30 40 CEEB Cc1cccc(NC(=O)CN(C)c2cccc(F)c2C#N)n1 95429751 WXLJHJZWVMIDFJ-UHFFFAOYSA-N 298.321 2.476 30 40 CEEB C[C@@H](C#N)C(=O)N1CC(C)(C)O[C@@](C)(C(F)(F)F)C1 336513757 YESAZXKYHTVQPA-GZMMTYOYSA-N 278.274 2.104 30 40 CEEB COc1ccc(Br)cc1C[C@@H](C#N)C(=O)O 585656321 PVMPWJDGEBWZDD-QMMMGPOBSA-N 284.109 2.225 30 40 CEEB C#CCNC(=O)c1ccc(NCc2ccsc2)nc1 75610802 BKYDMKWHNZUXQX-UHFFFAOYSA-N 271.345 2.118 30 40 CEEB N#CCNC(=O)[C@H]1C[C@H]1c1ccccc1OC(F)(F)F 96420725 LJFUOIJPIYUPFU-UWVGGRQHSA-N 284.237 2.328 30 40 CEEB CCCCCCOc1cccc(/C=N/N=C(\N)NO)c1 5782684 LTCSNHQTFVORSB-LFIBNONCSA-N 278.356 2.273 30 40 CEEB CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OC 208812875 SBKSNONHACUJGP-YRNVUSSQSA-N 261.277 2.410 30 40 CEEB N#Cc1ccc(NC(=O)CCNC(=O)C2CCCC2)cc1 33147135 KKRPXMLBRQJQEN-UHFFFAOYSA-N 285.347 2.193 30 40 CEEB CCC1(O)CCN(c2snc(Cl)c2C#N)CC1 78452931 RTEPGAJLBNUUCU-UHFFFAOYSA-N 271.773 2.409 30 40 CEEB CC(C)[C@@H](C)N(C)C(=O)COc1ccccc1C#N 35238902 UWVQWRYAVSQXMZ-GFCCVEGCSA-N 260.337 2.440 30 40 CEEB N#CCCNC(=O)CN(C1CC1)[C@H]1CCc2ccccc21 58217644 JCRHVXYDUCCMEZ-INIZCTEOSA-N 283.375 2.168 30 40 CEEB CSc1ccc(/C=N/Nc2nc(C)cc(=O)[nH]2)cc1 13683370 KPVDFRTUUXFPIL-RIYZIHGNSA-N 274.349 2.246 30 40 CEEB CN(Cc1cccc(C(N)=O)c1)c1ccc(C#N)cc1F 69510267 VHTLSGONPHIFBK-UHFFFAOYSA-N 283.306 2.433 30 40 CEEB CCN1C(=O)/C(=C/c2cc(C#N)n(C)c2C)SC1=S 96662754 YNJOKOHKIADLPU-WDZFZDKYSA-N 291.401 2.426 30 40 CEEB Cc1c(CNC[C@H]2CCCn3ccnc32)cc(C#N)n1C 84028417 GZAKYCUWFPMYKS-CYBMUJFWSA-N 283.379 2.069 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COCc1ccccc1F 44866812 GUWBPAPRUVFNBW-OAHLLOKOSA-N 279.355 2.377 30 40 CEEB O=C[C@@H]1CSc2[nH]c(=O)sc2[C@H]1c1ccccc1 32594650 OKXJJSFDBCQECH-ZJUUUORDSA-N 277.370 2.489 30 40 CEEB C#Cc1cccc(NC(=O)c2c(C)nn(C)c2C)c1 32900736 IFZNUWCSSIUMFL-UHFFFAOYSA-N 253.305 2.271 30 40 CEEB O=C(ON1C(=O)CCC1=O)c1ccc(Cl)c(Cl)c1 139227472 WIBAVPCLACMZAQ-UHFFFAOYSA-N 288.086 2.214 30 40 CEEB Cc1cc(C)nc(NC/C(O)=N/c2nc(C(C)C)n[nH]2)n1 95478881 YZZRLWIPNYPGLT-UHFFFAOYSA-N 289.343 2.035 30 40 CEEB COc1ccc(C(N)=O)cc1NCc1cc(C#N)ccc1F 96453533 GKLRQJIZQBVTQN-UHFFFAOYSA-N 299.305 2.417 30 40 CEEB C=CCNc1nn(-c2ccccc2OCC)nc1C#N 256047043 JXMCQGPTYOKZHI-UHFFFAOYSA-N 269.308 2.136 30 40 CEEB COc1ccc(OCCN(C)c2ncccc2C#N)cc1 32534158 NXMLBIORAITMNM-UHFFFAOYSA-N 283.331 2.477 30 40 CEEB C=CCN(CC=C)C[C@@H](O)COCc1cccc(OC)c1 44866816 HOGZCXMDBHKVSG-MRXNPFEDSA-N 291.391 2.247 30 40 CEEB N#CCCN(Cc1cn2ccsc2n1)C1CCOCC1 96421159 RFBXLRMYJIMVMF-UHFFFAOYSA-N 290.392 2.290 30 40 CEEB CCOC(=O)c1ccc(/C=N\O)[n+](Cc2ccccc2)c1 174450 WTMDIYWWMOBGAI-UHFFFAOYSA-O 285.323 2.007 30 40 CEEB CC1(C)OB(c2cc(F)cc3cn[nH]c23)OC1(C)C 575629381 UEIMVWFQAZEXSU-UHFFFAOYSA-N 262.093 2.001 30 40 CEEB COc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1 12757585 JXWVHFMMIRXKPV-UHFFFAOYSA-N 288.328 2.368 30 40 CEEB COc1cc(/C=N\Nc2nccs2)cc(OC)c1O 31854295 CPKAQTXCWONZDO-AUWJEWJLSA-N 279.321 2.312 30 40 CEEB N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1 537365 FAZUEKBYHNMDSY-HNNXBMFYSA-N 292.294 2.278 30 40 CEEB N#Cc1ccc(NCC(=O)Nc2ccc(F)c(F)c2)nc1 24528904 OMATXMCOHUYASS-UHFFFAOYSA-N 288.257 2.282 30 40 CEEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+]1(C)CCOCC1)C2 2282326 YVKUJXABNDTVLV-GRDNDAEWSA-N 296.431 2.221 30 40 CEEB O/N=C1\[C@H]2[C@H]3C[C@@H]4[C@@H]5C[C@](Br)([C@H]24)[C@@H]1[C@@H]35 100500331 BJSOAUZECWKNAA-RDKMBKKDSA-N 254.127 2.112 30 40 CEEB C/N=C(/NCc1ccc(SC)cc1)NC[C@@H]1CCCO1 72724108 NTNROCHWVFREQQ-ZDUSSCGKSA-N 293.436 2.253 30 40 CEEB C=CCN1C(=O)[C@]2(CC(O)=Nc3[nH]ncc32)c2ccccc21 20726494 UJRAUYDGPNZOGI-MRXNPFEDSA-N 294.314 2.220 30 40 CEEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(F)c2)C(=O)O1 3543711 XLLRIASLRGOJRV-GJBLVYBDSA-N 274.247 2.054 30 40 CEEB COc1ccc(NC(=O)CSCC#N)cc1F 48791367 ROSDOADQCLCQAR-UHFFFAOYSA-N 254.286 2.030 30 40 CEEB C=CCNc1c([N+](=O)[O-])c(=O)n(C)c2ccccc12 5562120 JUSOWMQQAMUHDG-UHFFFAOYSA-N 259.265 2.045 30 40 CEEB Cc1ccc(O)c([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)c1 18195687 OJBONBNZESCRNB-OAHLLOKOSA-N 296.330 2.314 30 40 CEEB Cc1cnn(CCNCCCOc2ccc(C#N)cc2)c1 69976030 CJVBNCGXXASOEK-UHFFFAOYSA-N 284.363 2.122 30 40 CEEB N/C(=N\O)c1ccc(COc2ccccc2F)cc1 19482886 YMUVXJACWTYXOK-UHFFFAOYSA-N 260.268 2.499 30 40 CEEB in-vitro C=CCS(=O)(=O)/N=C(\O)c1csc(-c2ccoc2)n1 89913983 RRQTZTVILPDAFS-UHFFFAOYSA-N 298.345 2.224 30 40 CEEB CC[C@@H](OC1CCCC1)C(=O)N(C)C[C@@H](C)C#N 89941833 BZDOUVDGRHFBNN-WCQYABFASA-N 252.358 2.342 30 40 CEEB CCC(=O)N1CCCC[C@H]1C(=O)[C@H](C#N)c1ccccn1 73088499 FOXNZHNVFZRPRN-OCCSQVGLSA-N 285.347 2.049 30 40 CEEB COC(=O)C#CCN([Si](C)(C)C)[Si](C)(C)C 196913955 LXLWSGMFIOVOTH-UHFFFAOYSA-N 257.482 2.135 30 40 CEEB C=CCCCn1nc(C)c(S(=O)(=O)N(C)CC)c1C 96419523 BLRDAVJFUHZDGU-UHFFFAOYSA-N 285.413 2.107 30 40 CEEB C[C@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 6037446 AVIRMQMUBGNCKS-RWCYGVJQSA-N 290.315 2.495 30 40 CEEB biogenic,in-vitro N#Cc1c(Cl)nsc1I 35051266 IWSYSQNDNKRMAC-UHFFFAOYSA-N 270.482 2.273 30 40 CEEB CC(C)(C)[S@](=O)/N=C1\CCCCC12OCCO2 1772715251 IIKHJGNLDDCOHC-RTGRKSDTSA-N 259.371 2.207 30 40 CEEB C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(F)c1 5002879 CPXKNUKGRGNURI-CYBMUJFWSA-N 290.294 2.183 30 40 CEEB C=CCc1cc(C(=O)NCCCN(C)C)ccc1OC 14397555 QGSVBEHQHMQYHR-UHFFFAOYSA-N 276.380 2.105 30 40 CEEB C=CCOCc1noc2c1CN(C(=O)C1CC(C)C1)CC2 1565551361 CUKIUEFEOCRGIV-UHFFFAOYSA-N 290.363 2.308 30 40 CEEB COC(=O)[C@]12CCc3cc(OC)ccc3C1=CC(=O)C2 6411817 VMPSZQWRHSUGEL-INIZCTEOSA-N 272.300 2.157 30 40 CEEB CC1(C)[C@@H]2CC[C@H](C2)[C@]1(C)NC(=O)C[N+](C)(C)C 106534140 XXQURODNNRBKEW-JMSVASOKSA-O 253.410 2.024 30 40 CEEB C=CCNc1nnc(SCC(=O)NC(C)(C)C)s1 5783405 YFRDFGVFQQGOTI-UHFFFAOYSA-N 286.426 2.143 30 40 CEEB Cc1cnn(C2CN(Cc3cc(C#N)ccc3F)C2)c1 69920117 LMXVMXQNBMICMA-UHFFFAOYSA-N 270.311 2.259 30 40 CEEB CC/N=C(\NCC)NCc1cc(COC(C)(C)C)on1 185947050 LZTQMMGJBRQROW-UHFFFAOYSA-N 282.388 2.065 30 40 CEEB CNC(=O)CCOc1ccc(Nc2ncccc2C#N)cc1 96452869 UPTABEQZPACNSK-UHFFFAOYSA-N 296.330 2.212 30 40 CEEB CC(C)(C)c1ccc(NC(=O)c2ccc(C#N)cn2)nn1 96411010 BPBNZKIKGWPLPB-UHFFFAOYSA-N 281.319 2.293 30 40 CEEB Cn1cc(C#N)cc1C(=O)N1C[C@H]2CCCC[C@@H]2C1 98018932 AJWATSFMIHKDBP-CHWSQXEVSA-N 257.337 2.159 30 40 CEEB CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1cccc(Cl)c1 242548272 LGYYSRLORZCBTI-IJLUTSLNSA-N 272.753 2.056 30 40 CEEB C[C@H](c1ccccn1)N1CCN(CCCC#N)CC1 97142249 ABKOUVXPYTVIIC-CQSZACIVSA-N 258.369 2.064 30 40 CEEB C=CCOc1c(Cl)cc(/C=N/n2cnnc2)cc1OC 5720185 BOIVXWOBEAZRNL-REZTVBANSA-N 292.726 2.387 30 40 CEEB Cc1ccc(S(=O)(=O)NN=C2[C@@H]3C=C[C@H]2CC3)cc1 16920774 NVKRYXMICWMYNB-TXEJJXNPSA-N 276.361 2.225 30 40 CEEB N#Cc1ccccc1OCc1cc(=O)n2ccsc2n1 3542704 BLACIGNQAXLSSD-UHFFFAOYSA-N 283.312 2.207 30 40 CEEB Cn1ncc2c1CCC[C@H]2Nc1ccc(C#N)cn1 25567384 FTIZIPWXSWLBBA-GFCCVEGCSA-N 253.309 2.176 30 40 CEEB Cc1c([C@@H](C)NC(=O)c2cccc(C#N)c2)cnn1C 24998591 QUUIWVQGXIMREZ-SNVBAGLBSA-N 268.320 2.091 30 40 CEEB O=C(N[C@@H]1C/C(=N\O)c2sccc21)C(F)(F)F 100916297 CVVHQSWBHHBOPT-AZSLKFGTSA-N 264.228 2.050 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)COc1ccc(F)cc1F 32878679 CTVYVDNQPMUCGO-AWEZNQCLSA-N 282.290 2.398 30 40 CEEB C[C@]12OC[C@@](C#N)(C(=N)O1)C(C#N)(C#N)[C@H]2c1ccccc1 100814199 MMQRNIAZUCTQAM-NOLJZWGESA-N 292.298 2.068 30 40 CEEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc[nH]c1=O 45404618 LOWHQEGOJBUHMS-UHFFFAOYSA-N 295.342 2.299 30 40 CEEB C=CCn1cnc2c3c(sc2c1=O)CC(C)(C)OC3 13693456 WIQVKVVIJWBOEJ-UHFFFAOYSA-N 276.361 2.495 30 40 CEEB N#Cc1cccc(CN[C@H]2c3ccccc3C[C@H]2O)c1 83478286 CSSVTABKHQJKLM-SJORKVTESA-N 264.328 2.306 30 40 CEEB C=CC[C@H]1S/C(=N/N=C/c2cccs2)NC1=O 4937675 JNLJFMZZVZRZOY-SZJBZFAYSA-N 265.363 2.246 30 40 CEEB NC(=O)COc1ccc(/C=N\c2ccccc2O)cc1 408910690 XRBSVXNYOIYZIX-MFOYZWKCSA-N 270.288 2.007 30 40 CEEB C[C@H](O)[C@H]1CCCCN1CCOc1cccc(C#N)c1 70003663 IPZDBOGKWYCWNR-XJKSGUPXSA-N 274.364 2.172 30 40 CEEB C=CCN(C)[C@@H](C)c1ccc(S(C)(=O)=O)cc1 69455884 RPFUZJAUZCXXMZ-NSHDSACASA-N 253.367 2.269 30 40 CEEB C#CCNC(=O)NCc1coc(-c2ccc(C)cc2)n1 73500787 IXJDRIRYGRSVLO-UHFFFAOYSA-N 269.304 2.082 30 40 CEEB C=C1C(=O)OC[C@@H]1C/C=C(\C)C[C@H]1C[C@H](C)C(=O)O1 31163356 KFKSQOIZZRZEFC-VOUBRIMZSA-N 264.321 2.394 30 40 CEEB biogenic,in-vitro CCOCCOc1c(N)cc(C#N)n1CC(C)C 225876363 CVZXNIRPIIJFLB-UHFFFAOYSA-N 251.330 2.013 30 40 CEEB N#C[C@@H](Cc1cc(Br)ccc1F)C(=O)O 585656303 AZKRPXBEQTYGPS-SSDOTTSWSA-N 272.073 2.355 30 40 CEEB C[C@H](c1ccc(F)cc1F)N1CCN(CC#N)CC1 69841650 QPILNEKDXGFCLE-LLVKDONJSA-N 265.307 2.167 30 40 CEEB Cc1ccsc1/C=N/NS(=O)(=O)c1ccccc1 5163828 AUXZSHUKLFVTJR-UKTHLTGXSA-N 280.374 2.369 30 40 CEEB C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4430030 BKRPHSYZQDBACK-GHXNOFRVSA-N 296.239 2.156 30 40 CEEB C=CC/C(C(=O)OC)=C(/C(=O)OC)N(CCC)CCC 5541234 WOWVMORDTNAQDD-OUKQBFOZSA-N 283.368 2.285 30 40 CEEB N#Cc1cccc(CN2CCN(C(=O)C3CCCC3)CC2)c1 23057592 XWXUQIVSYICWOM-UHFFFAOYSA-N 297.402 2.393 30 40 CEEB N#Cc1ccccc1CN1CCN(C(=O)C2CCCC2)CC1 29662297 BMCPGYGQBNWQSD-UHFFFAOYSA-N 297.402 2.393 30 40 CEEB C#CCNC(=O)c1c(C)nn(-c2ccc(F)cc2F)c1C 47302778 MNEYDUVTLXXZTR-UHFFFAOYSA-N 289.285 2.130 30 40 CEEB C[C@@H](CN(C)c1cc(Cl)ccc1C#N)C(=O)O 62784996 GODSBZDQDUZMLP-QMMMGPOBSA-N 252.701 2.369 30 40 CEEB Cc1nc2c(C#N)cnn2c(O)c1Cc1ccccc1 5730157 VACZDCVWVZPAKF-UHFFFAOYSA-N 264.288 2.206 30 40 CEEB CCCOc1ccc(/C=N/Nc2cc[nH]c(=O)n2)cc1 4981956 ICKWKJJORCDYDN-MHWRWJLKSA-N 272.308 2.005 30 40 CEEB N#Cc1c(CN2CCN(C3CC3)CC2)cn2ccccc12 71836945 GKOBUIVPVZVQGO-UHFFFAOYSA-N 280.375 2.091 30 40 CEEB CC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)=O)cc1C#N 225791682 FVXPDCZAYPWEKC-OAHLLOKOSA-N 290.319 2.237 30 40 CEEB COC(=O)[C@@]1(C)CCN(Cc2cc(C#N)cs2)C1 93814009 DWZXRGPPMTUPKR-ZDUSSCGKSA-N 264.350 2.005 30 40 CEEB O=S(=O)(CC1CCCC1)/N=C(\O)C1CC=CC1 96420391 ZOEWRIYGRNRCKI-UHFFFAOYSA-N 257.355 2.429 30 40 CEEB C=CCN1CCC[C@@]12CCCN(C(=O)c1cccn1C)C2 96214867 HXEBXTLPLDTOFK-QGZVFWFLSA-N 287.407 2.282 30 40 CEEB N#Cc1cccc(NC(=O)NC[C@@H](O)c2ccccc2)c1 35234355 XMXYAFORPJODPK-OAHLLOKOSA-N 281.315 2.413 30 40 CEEB CCc1nnc(-n2nc(C)cc2C)n1/N=C/c1ccco1 5318720 NORXCIMGGSHSIV-OQLLNIDSSA-N 284.323 2.118 30 40 CEEB Cc1cccc(NC(=O)COc2ccc(C#N)cc2)n1 7281482 ONLOPJOBGXXYSC-UHFFFAOYSA-N 267.288 2.279 30 40 CEEB C#CCn1ccn2nc(-c3ccc(OCC)cc3)cc2c1=O 1775967775 CPDDHQKIOVUJMR-UHFFFAOYSA-N 293.326 2.195 30 40 CEEB C=CCn1nnnc1SCc1nc2ccccc2nc1C 52894805 MFLBKQOWAAPGIS-UHFFFAOYSA-N 298.375 2.403 30 40 CEEB C#CCNC(=O)N1CCO[C@H](c2ccccc2Cl)C1 78441077 TWFNIXIKSIZBTH-ZDUSSCGKSA-N 278.739 2.056 30 40 CEEB CCCCCCCC(=O)C1C(=O)OC(C)(C)OC1=O 1612276 UQMZDDUUYXBLHI-UHFFFAOYSA-N 270.325 2.368 30 40 CEEB in-vitro Cn1cc(/C=C/C(=O)c2ccc(C(=O)O)s2)cn1 44894837 SHKYJRRTDTYJNN-NSCUHMNNSA-N 262.290 2.076 30 40 CEEB CC(=O)OCC#CCN1CCCC[C@@H]1c1cccnc1 49708032 AEKQCPMDROQBJU-MRXNPFEDSA-N 272.348 2.175 30 40 CEEB biogenic C=CCN/C(S)=N/N=C\c1ccc(OCC)c(OC)c1 5009692 SLSSGTGPPREXNB-YBEGLDIGSA-N 293.392 2.489 30 40 CEEB COc1cc(C#CBr)cc(OC)c1OC 65336710 VIUPTUCOKVNITQ-UHFFFAOYSA-N 271.110 2.416 30 40 CEEB C/N=C(/N)N[C@@H](C)c1ccc(OCC(F)(F)F)cc1 65575176 OWMLEZNJVYVLLD-QMMMGPOBSA-N 275.274 2.223 30 40 CEEB CC(C)[C@H]1CN(C)CCN1Cc1cc(C#N)cs1 97139322 RCJULHXUZHNXLG-CQSZACIVSA-N 263.410 2.392 30 40 CEEB N#CCN(CC#N)c1ccc(Br)cc1F 95915675 QTWXPYROVFMPPY-UHFFFAOYSA-N 268.089 2.442 30 40 CEEB Cc1ccc(C=NNc2nncn2/N=C/c2ccc(C)o2)o1 1559565288 KFDHIMVQJOYILW-QYOVLHMLSA-N 298.306 2.409 30 40 CEEB CCCOc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 169968965 VPGHQNHDPGRLEZ-UHFFFAOYSA-N 263.146 2.170 30 40 CEEB Cc1n[nH]c(=S)n1/N=C/c1ccccc1[N+](=O)[O-] 5547800 NGSXBNZVWGKVHB-IZZDOVSWSA-N 263.282 2.040 30 40 CEEB C=C1[C@H]2CC3=C(C)C(=O)O[C@]3(OC)C[C@@]2(C)CC[C@H]1O 253369489 DCLHFFDLHGUMDU-UIBBOPPKSA-N 278.348 2.330 30 40 CEEB biogenic,in-vitro C[C@H](Oc1ccccc1C#N)C(=O)NCC(F)(F)F 9885648 FLPJZCXKLLBDPN-QMMMGPOBSA-N 272.226 2.004 30 40 CEEB Cc1csc(N2CCN(c3ccc(C#N)cn3)C[C@H]2C)n1 106839952 RJMCBFCBRGIHHD-GFCCVEGCSA-N 299.403 2.433 30 40 CEEB Nc1nonc1N/N=C/c1c(Cl)cccc1Cl 4713427 QSDOTFRGCSGULD-YIXHJXPBSA-N 272.095 2.405 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(C#N)c(F)c1 66749433 BDZPFTMQSVEKAS-OAHLLOKOSA-N 289.310 2.131 30 40 CEEB Cn1cccc1C(=O)N[C@@H](C#N)c1ccc(F)cc1F 68419280 KZIWAVDSVLIERP-LBPRGKRZSA-N 275.258 2.298 30 40 CEEB C/C=C/c1cc(C(=O)OCC#N)cc(OC)c1OC 16169458 PQIYJLMWHDOZGQ-SNAWJCMRSA-N 261.277 2.417 30 40 CEEB CC(=O)C(=Cc1ccc(N2CCOCC2)cc1)C(C)=O 72233565 SJRCTCLXYNBJBL-UHFFFAOYSA-N 273.332 2.085 30 40 CEEB CC1(C)CCC[C@](C)(C#CCN2CCC(=O)CC2)O1 19933934 FFPBUCGYCBWNEH-MRXNPFEDSA-N 263.381 2.393 30 40 CEEB C#C[C@H](C)OC(=O)c1c[nH]c(-c2cccc([N+](=O)[O-])c2)n1 95945723 NWKVAKGTXIBLKA-VIFPVBQESA-N 285.259 2.163 30 40 CEEB CO[C@@H]1CCC[C@H]1OC(=O)COc1ccccc1C#N 78985391 XGTPZTAXQPIGHT-ZIAGYGMSSA-N 275.304 2.048 30 40 CEEB C=CCOCCCC(=O)N1CCOc2ccccc2C1 96430650 CKCBIGIDQAWZIS-UHFFFAOYSA-N 275.348 2.390 30 40 CEEB N/C(=N/CCCCOc1ccccc1)N1CCSCC1 97212318 NBYATDHFXIEAJQ-UHFFFAOYSA-N 293.436 2.209 30 40 CEEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 250046517 CMDIBQOAAFSIKG-YZXKGSGOSA-N 290.322 2.116 30 40 CEEB CCO[C@H](C)OCC#Cc1cc(OC)cc(OC)c1 95631975 HPCCJIIYMUZQNO-LBPRGKRZSA-N 264.321 2.454 30 40 CEEB CC1(C)CCCC[C@@H]1NCC(=O)N[C@@](C)(C#N)C1CC1 97099837 IGKZGQPBRXEFPR-BBRMVZONSA-N 277.412 2.353 30 40 CEEB N#CCCN(CCC#N)Cc1ccc2cn[nH]c2c1 97100491 HJYFYILDZOCJOQ-UHFFFAOYSA-N 253.309 2.192 30 40 CEEB Cc1cc(=O)oc2c(C)c(O)c(C(=O)/C=C/N(C)C)cc12 12899905 XXHVBQIVCGFZCT-AATRIKPKSA-N 287.315 2.373 30 40 CEEB biogenic COc1ccc(/C=N\NC(=N)c2ccccn2)c(OC)c1 5335194 XOZNQCMXZKEWBS-ZDLGFXPLSA-N 284.319 2.048 30 40 CEEB COc1cc(/C=C/C(=O)CCC(=O)O)cc(OC)c1OC 2559279 IBDNICSGQUPIPM-SNAWJCMRSA-N 294.303 2.160 30 40 CEEB Cc1oc(NC(=O)CN2CCC[C@H](C)C2)c(C#N)c1C 25948614 XGUWDVUEDLRCOD-JTQLQIEISA-N 275.352 2.439 30 40 CEEB CC(=O)[C@@H](c1ccccc1)C(C#N)(C#N)C(C#N)C#N 52651 JBXARIRBDYYREL-AWEZNQCLSA-N 262.272 2.056 30 40 CEEB CCC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1 92898 YYEYCHOPWTWCEK-UHFFFAOYSA-N 295.745 2.409 30 40 CEEB C=C(C)CN1CCN(CCOc2ccccc2)CC1 57598337 FPNUMNHZBVFELT-UHFFFAOYSA-N 260.381 2.259 30 40 CEEB CC1=C(C)[C@H]2[C@@H]3C=C[C@@H]([C@H]12)C(C#N)(C#N)C3(C#N)C#N 104282411 INNWBXANGWCYFE-XUXIUFHCSA-N 260.300 2.452 30 40 CEEB Cc1ccc(C)c(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 7442258 FPBBQHVGVDDQLF-UHFFFAOYSA-N 295.342 2.232 30 40 CEEB CN(Cc1ccsc1)S(=O)(=O)c1ccc(C#N)cc1 8059562 MGKVWGFUEJLOTO-UHFFFAOYSA-N 292.385 2.440 30 40 CEEB C[C@@](C#N)(NC(=O)CN1CC[C@H](c2ccccc2)C1)C1CC1 69655656 MMVDZPGYUYUCOQ-YJBOKZPZSA-N 297.402 2.284 30 40 CEEB C#CCN1CCC(C(=O)Nc2ccc3nc(C)oc3c2)CC1 84290311 BERVLWCRVQYMPI-UHFFFAOYSA-N 297.358 2.420 30 40 CEEB N#Cc1ccc(OCCCn2ccc(=O)c([N+](=O)[O-])c2)cc1 84383997 WREISFVCXGHXJJ-UHFFFAOYSA-N 299.286 2.097 30 40 CEEB C=CCN(Cc1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 67399994 RINRLUVUXOJETN-OAHLLOKOSA-N 279.405 2.170 30 40 CEEB COC(=O)[C@@H](N[C@@H](C)CSC)c1cccc(C#N)c1 83031819 HSCUXJDAKJNFNF-GWCFXTLKSA-N 278.377 2.113 30 40 CEEB C=CCCC(=O)N1CC[C@@H](Oc2ncc(Cl)cn2)C1 575605059 GOKAULVAGFDXSG-LLVKDONJSA-N 281.743 2.076 30 40 CEEB C=CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1 5976033 PIYLJXMFOXPFOH-UHFFFAOYSA-N 275.333 2.213 30 40 CEEB COc1cccc(/C(CNC(=O)OC(C)(C)C)=N/O)c1 12357085 SZCNSTOFPLPSHE-FOWTUZBSSA-N 280.324 2.398 30 40 CEEB COc1ccc(C(=O)/N=C2/C=CC(=O)C(C)=C2)cc1 4524258 QFWPBSDVAADINE-VBKFSLOCSA-N 255.273 2.362 30 40 CEEB CC1=CC(=O)/C(=C/NNc2ccccc2Cl)C(=O)O1 100111681 XYFQSLWEELOKGQ-CLFYSBASSA-N 278.695 2.170 30 40 CEEB CO[C@H]1C=CC[C@](C#N)(c2ccccc2)C1(C#N)C#N 340764 WCBDLCSHSNTSSW-GJZGRUSLSA-N 263.300 2.456 30 40 CEEB C=CCNc1nc(C(=O)OCc2cc(C)no2)cs1 32830002 XXAKCEPDXBGQHX-UHFFFAOYSA-N 279.321 2.394 30 40 CEEB N#Cc1cccnc1N1CCCN(C(=O)C2CCCC2)CC1 32912819 SVNMKYUVOZZHDK-UHFFFAOYSA-N 298.390 2.182 30 40 CEEB N#Cc1ccc(CSc2nnc(-c3ccco3)n2N)cc1 531914 WPCVUACFKRKVOM-UHFFFAOYSA-N 297.343 2.416 30 40 CEEB N#Cc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1 10463344 QIDSTEKAINFQIE-UHFFFAOYSA-N 293.326 2.317 30 40 CEEB C=CCCC(=O)N1CCC2(CCC(=O)N(CC)C2)CC1 108529678 PFTFYWOLDJXMAE-UHFFFAOYSA-N 278.396 2.204 30 40 CEEB CC(=O)C1=C(C)N[C@H](S)[C@@H](C#N)[C@@H]1c1cccnc1 13739554 KFNDLAVULSACJJ-FPMFFAJLSA-N 273.361 2.027 30 40 CEEB CC(C)[C@@H]1CN(C)CCN1Cc1cc(C#N)cs1 97139319 RCJULHXUZHNXLG-AWEZNQCLSA-N 263.410 2.392 30 40 CEEB N/C(=N\CCNC(=O)C1CCCCC1)Nc1ccccc1 75126487 QIEPUPJTSNMRSK-UHFFFAOYSA-N 288.395 2.110 30 40 CEEB CCCCNC(=O)[C@H](C#N)c1nnc(-c2ccccc2)n1C 89954738 IYGPGQXJPMDLDT-CYBMUJFWSA-N 297.362 2.006 30 40 CEEB O=C(O)C(C(=O)C(F)(F)F)=C1SCCCS1 62716046 KFTRNPUKAPRSPB-UHFFFAOYSA-N 272.269 2.284 30 40 CEEB C#CCC(C)(C)COC(=O)c1cc(C(C)=O)cn1C 97376736 GOHKYTKENJGTTB-UHFFFAOYSA-N 261.321 2.434 30 40 CEEB C=CCN1C(=O)CCC12CCN(Cc1cccn1C)CC2 96228080 IEPVMBNNSMDHMP-UHFFFAOYSA-N 287.407 2.168 30 40 CEEB CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OC 96193646 SBKSNONHACUJGP-XFFZJAGNSA-N 261.277 2.410 30 40 CEEB CC(C)(C)OC(=O)N1CC[C@]2(C(F)(F)F)O[C@H]2C1 242495308 FZWFBQBKSNYPLY-XVKPBYJWSA-N 267.247 2.327 30 40 CEEB CC(C)(C)C(=O)N[C@@H]1CCCN(c2cnccc2C#N)C1 2298171498 RSNWAKIPOGLPAA-CYBMUJFWSA-N 286.379 2.084 30 40 CEEB C=CCC(O)(CC=C)[C@H](C)NC(=O)c1ccncc1F 20109816 WBGNVDUYKDSBOD-NSHDSACASA-N 278.327 2.222 30 40 CEEB COc1ccc(/C=N/c2ccc(C(N)=O)cc2)cc1O 62902 PBDPFNDCDKEXSE-RQZCQDPDSA-N 270.288 2.250 30 40 CEEB biogenic COc1cccc(Oc2cccc[n+]2CC(C)=O)c1 1578693 KWRCYQLSDQJZNM-UHFFFAOYSA-N 258.297 2.364 30 40 CEEB CC(C)CCc1n[nH]c(=O)n1/N=C/c1ccccc1 1645991 WBFPWFFAZYWBPJ-XNTDXEJSSA-N 258.325 2.042 30 40 CEEB CC(=O)Oc1ccc(OC(C)=O)c2c1C[C@]1(C)O[C@@]1(C)C2 1755053 CDBJEHMGTGCJRB-HOTGVXAUSA-N 290.315 2.183 30 40 CEEB CCOc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1 3197111 FQHZHQTXYZZUNS-UHFFFAOYSA-N 296.392 2.336 30 40 CEEB Cc1ccc(-n2c(O)cc(C)c(C#N)c2=O)cc1C 6503798 XZLZIWWJYMJYAZ-UHFFFAOYSA-N 254.289 2.340 30 40 CEEB CCCOc1ccc(/C=N/n2cnnc2)cc1OCC 1789207 JIBLDGMWJBIGCC-RQZCQDPDSA-N 274.324 2.348 30 40 CEEB Cn1c(=O)n(C)c2cc(/C=N/Nc3ccccc3)ccc21 59087040 YGVYHPQSOBTJIQ-GZTJUZNOSA-N 280.331 2.323 30 40 CEEB CCN(C[C@H](C)C#N)C(=O)COc1ccc(F)cc1F 58174068 NUIOATNOOMIKIK-SNVBAGLBSA-N 282.290 2.352 30 40 CEEB Cc1ccc(C#N)cc1NC(=O)NC[C@@H]1CCCO1 58453746 XMASZFRDURWAJM-LBPRGKRZSA-N 259.309 2.167 30 40 CEEB Nc1cc(C(=O)O)ccc1/N=C/c1ccc2c(c1)OCO2 2543422 BZKWQOKSMHKAGI-REZTVBANSA-N 284.271 2.446 30 40 CEEB COc1cccc(-n2cnnc2S[C@H](C)C#N)c1 6039721 YKMWKXYQOOQFFU-SECBINFHSA-N 260.322 2.280 30 40 CEEB N#Cc1ccc(NCC(=O)NC2CCCCC2)cc1 15122444 VGLGJFPBCXUQFC-UHFFFAOYSA-N 257.337 2.419 30 40 CEEB CC[S@@](=O)[C@@H]1CCCC[C@@H]1NCCCCC#N 97165626 SCBCCLZFFSHRME-AHIWAGSCSA-N 256.415 2.350 30 40 CEEB CCCCCCCCNC(=O)C(=O)NCCCOCC 408706654 BUHOLTPUTZPAHZ-UHFFFAOYSA-N 286.416 2.006 30 40 CEEB N#Cc1nc(N2CCC[C@@H](C3OCCO3)C2)ccc1Cl 95396559 FKBFEVAPTAEIFG-SNVBAGLBSA-N 293.754 2.196 30 40 CEEB CN(CCCC#N)C[C@@H](c1cccs1)N1CCOCC1 75603692 XJTRIYRBNDDOKB-AWEZNQCLSA-N 293.436 2.357 30 40 CEEB CCOc1cc2ncc(C#N)c(O)c2cc1[N+](=O)[O-] 65739505 YWXULSPHZDNVAN-UHFFFAOYSA-N 259.221 2.119 30 40 CEEB in-vitro O=S1(=O)C[C@H](N2CCCCC2)C=C(c2ccccc2)O1 31768684 RPNKDIXWQWVHQW-CQSZACIVSA-N 293.388 2.242 30 40 CEEB C=CCNC(=O)c1nnsc1-c1ccc(C)cc1 72240046 UCBHJWSQXGGMFS-UHFFFAOYSA-N 259.334 2.429 30 40 CEEB CCOCCOc1c(N)cc(C#N)n1Cc1ccccc1 225876539 RYJMKKKWACEFTG-UHFFFAOYSA-N 285.347 2.406 30 40 CEEB CC[C@@H](CC#N)NC(=O)Nc1cc(C)nn1-c1ccccn1 195566787 QFWZCPNLIOMABQ-LBPRGKRZSA-N 298.350 2.390 30 40 CEEB CCn1nc(OCc2ccc(F)cc2)c(C#N)c1N 225830202 WBXMMKVPANBYIT-UHFFFAOYSA-N 260.272 2.075 30 40 CEEB C=CCOC[C@H]1CN(Cc2ccco2)Cc2ccnn2C1 96059217 GVCJSYCKXLBIGL-AWEZNQCLSA-N 287.363 2.311 30 40 CEEB CC(C)(C)OC[C@@H](O)CN1CCCC(C)(C)[C@H]1C#N 390835382 MDNWYMUNFHENHW-QWHCGFSZSA-N 268.401 2.177 30 40 CEEB N#Cc1cccc(CNC[C@@H](O)c2ccccc2)c1 35116794 PUHGBITWVFKTNJ-MRXNPFEDSA-N 252.317 2.381 30 40 CEEB C=CCN(Cc1nnnn1-c1ccccc1)CC(F)(F)F 75610700 CAGQZDZPQPTNPQ-UHFFFAOYSA-N 297.284 2.213 30 40 CEEB CN(C)c1cc(C(=O)[C@@H](C#N)c2ccccn2)ccn1 97164063 MJSPFBOIKVZJGC-LBPRGKRZSA-N 266.304 2.033 30 40 CEEB C=CCNC(=O)c1cc(Br)ccc1O 12019869 HGJCILCORZAJDP-UHFFFAOYSA-N 256.099 2.071 30 40 CEEB C=CCNC(=S)Nc1sc2c(c1C(N)=O)CCCC2 5377238 ZOIOCEDDILQXOM-UHFFFAOYSA-N 295.433 2.198 30 40 CEEB N#Cc1cccc([C@H]2NC(N)=Nc3nc4ccccc4n32)c1 11035563 RSZJVQRCBZQWTF-AWEZNQCLSA-N 288.314 2.004 30 40 CEEB CN(C)C(=NCc1nccc2ccccc12)N(C)C 225545787 QHDUVYYCUNGGQA-UHFFFAOYSA-N 256.353 2.214 30 40 CEEB CC[C@H]1c2ccsc2CCN1CC(=O)NCCC#N 30223894 CTENIKOYVVOOTO-LBPRGKRZSA-N 277.393 2.087 30 40 CEEB CC(C)NC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1cccs1 101372529 DOSRVIDZYZKBCS-ZYHUDNBSSA-N 278.377 2.160 30 40 CEEB COc1cc([C@H](C#N)N2CCO[C@H](C)C2)cc(Cl)c1O 41194388 ZBEJPVONLRTVIQ-SKDRFNHKSA-N 296.754 2.340 30 40 CEEB N#CCCCN1CCCN(Cc2ccc(C#N)cc2)CC1 55172287 UNAQDKFOCKOTLA-UHFFFAOYSA-N 282.391 2.370 30 40 CEEB C/N=C(/N)NCc1ccccc1CN1CCCC[C@H]1C 58304794 ZRYGWYACSNDWOJ-CYBMUJFWSA-N 274.412 2.095 30 40 CEEB CCCCCCCCCCS(=O)(=O)c1n[nH]c(N)n1 103764346 QDSNHALURCFKJQ-UHFFFAOYSA-N 288.417 2.301 30 40 CEEB Cc1c(C(=O)/C=C/c2ccccc2C(=O)O)cnn1C 36621690 QGRUKOVVZRKALV-BQYQJAHWSA-N 270.288 2.323 30 40 CEEB CCOC(=O)c1sc(N/N=C/c2ccccn2)nc1C 3961733 GKRWFJWMOITFHT-OVCLIPMQSA-N 290.348 2.469 30 40 CEEB N#C[C@]1(NC(=O)CCOCc2ccccc2)CCSC1 71828065 MEVDQVBVFFOPIE-OAHLLOKOSA-N 290.388 2.109 30 40 CEEB C/C(=N\Nc1ccc2nncn2n1)c1cccs1 4955131 AKGWDTKAVLAANX-MDWZMJQESA-N 258.310 2.022 30 40 CEEB C=CCNc1nc(C(=O)OCC(=O)c2ccc[nH]2)cs1 7981809 UUJYCQUFMGCUKZ-UHFFFAOYSA-N 291.332 2.109 30 40 CEEB C#CCSCCNc1ccc([N+](=O)[O-])c(C#N)c1 97144916 MFWINIILAQAYLH-UHFFFAOYSA-N 261.306 2.245 30 40 CEEB C[C@H](CO)CS[C@@H]1CCN(c2ccc(C#N)cc2)C1=O 74787420 WBEZFUTXOKDLHP-BXUZGUMPSA-N 290.388 2.025 30 40 CEEB C=C(Cl)CS(=O)(=O)N[C@@H](C)CCC1CC1 195578875 PCJVYDZVSOJZDQ-VIFPVBQESA-N 251.779 2.237 30 40 CEEB C=C(Cl)CS(=O)(=O)N[C@@H](C)c1ncc(CC)s1 195578817 WALRPVVFWTXUPB-QMMMGPOBSA-N 294.829 2.438 30 40 CEEB CCOC(=O)[C@H](C=O)c1ccc(Br)cc1 82318386 WQSBIFOIZAHURK-SNVBAGLBSA-N 271.110 2.295 30 40 CEEB C=CCCC(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1 96098124 BLJUKNYQULEBON-AWEZNQCLSA-N 293.388 2.027 30 40 CEEB C=CCCC[C@@H](C)NS(=O)(=O)c1ccc(N)cc1 97376013 LCISQQTZOYMMLY-LLVKDONJSA-N 268.382 2.292 30 40 CEEB Cc1nc(N2CCC[C@@H](CCO)CC2)ccc1C#N 517115161 AYWSVDGYOSVTQQ-CYBMUJFWSA-N 259.353 2.251 30 40 CEEB COCC(=O)Nc1cccc(C#Cc2ccccn2)c1 32908485 QFGFWAIUHFYPLA-UHFFFAOYSA-N 266.300 2.066 30 40 CEEB N#C[C@@H](C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCCC1 106867692 AMVUPZXWTSVOSG-XUXIUFHCSA-N 274.364 2.144 30 40 CEEB C=CCSc1sc2c(O)cc(=O)[nH]c2c1C#N 4945393 CQHDWWXSKQOODZ-UHFFFAOYSA-N 264.331 2.445 30 40 CEEB N#CCOc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1 4957238 OMAXHIXSMKLTJD-HNNXBMFYSA-N 279.299 2.443 30 40 CEEB C[C@@](C#N)(NC(=O)CSc1nccs1)C1CC1 48874160 NYWOCTOOCVXXLH-NSHDSACASA-N 267.379 2.044 30 40 CEEB C#CCN1C(=O)S/C(=C\c2ccc(OC)cc2)C1=O 13939706 MYYUOESDEUOLIO-XFXZXTDPSA-N 273.313 2.365 30 40 CEEB CCNc1ccc(C#N)cc1NS(=O)(=O)CC(C)C 89977548 POGLGPPGBSISKZ-UHFFFAOYSA-N 281.381 2.388 30 40 CEEB N#Cc1cnn(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1N 69771166 DVVOPANVEACYHA-NWDGAFQWSA-N 286.722 2.434 30 40 CEEB CCCCCCCC[S@](=O)[C@H]1CCS(=O)(=O)C1 8686677 LVQLIPAPFDQCOI-BLLLJJGKSA-N 280.455 2.283 30 40 CEEB CC[C@@H](C)Oc1ccccc1/C=N\NC(N)=S 408603587 RUFCBOLDGPGSHR-ZJTXEKFPSA-N 251.355 2.031 30 40 CEEB CCOc1ccccc1/C=N\Nc1cn[nH]c(=O)c1Cl 95663284 MOVIZRVCLXYKFR-CHHVJCJISA-N 292.726 2.268 30 40 CEEB Cc1ccc2c(cnn2C)c1B1OC(C)(C)C(C)(C)O1 575631021 IAWJOIWKUFSSAH-UHFFFAOYSA-N 272.157 2.181 30 40 CEEB Cc1ccc(NCc2ccccc2C#N)cc1-n1cnnn1 25743247 UPRFYDLOPIBEAT-UHFFFAOYSA-N 290.330 2.455 30 40 CEEB CCOC(=O)c1ccc(NC(=O)C2(C#N)CC2)cc1 126260713 MLFBXBNHOZQYKX-UHFFFAOYSA-N 258.277 2.106 30 40 CEEB N#Cc1nccnc1N1CCN(c2ccccc2Cl)CC1 54379158 UJRXIKRTBPTYGS-UHFFFAOYSA-N 299.765 2.328 30 40 CEEB N#Cc1c(F)cccc1N1CCC2(CC1)OCCO2 40091200 BCVZCLYQQVTEBA-UHFFFAOYSA-N 262.284 2.041 30 40 CEEB CS(=O)(=O)/N=C/c1ccc(Cl)cc1Cl 3040167 NQANAKAHUMRAAP-VZUCSPMQSA-N 252.122 2.372 30 40 CEEB C[C@@H](NCc1nnc(-c2ccc(C#N)cc2)o1)[C@@H]1CCCO1 97374117 BQLQXPNXZHLCCS-RISCZKNCSA-N 298.346 2.265 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(C1CCCC1)CCO2 107720876 IGFQMOZFGGNIFB-KFWWJZLASA-N 251.370 2.363 30 40 CEEB N#C[C@H](C(=O)C[C@@H]1CCCO1)c1nc2ccccc2[nH]1 48520502 LLQRJPOCPLBNBK-WDEREUQCSA-N 269.304 2.308 30 40 CEEB CCN1CCN([C@@H](C)CNc2ccc(F)cc2C#N)CC1 96453476 LQWJCQAHFAIEIU-ZDUSSCGKSA-N 290.386 2.135 30 40 CEEB CN(C(=O)c1cnsn1)c1cc(Cl)ccc1C#N 95418888 ACGTXBKBZOYWIQ-UHFFFAOYSA-N 278.724 2.340 30 40 CEEB C=C(C)CN(CC)Cc1nc2ccccc2c(=O)[nH]1 7049824 IVPWLWTZAYRYNR-UHFFFAOYSA-N 257.337 2.321 30 40 CEEB C[C@H](Oc1ccccc1C#N)C(=O)N1CCCSCC1 71824204 OWMIVRHMRXZOPM-LBPRGKRZSA-N 290.388 2.291 30 40 CEEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2cnc(C)s2)n1 71803806 MIJXJQRBPMVUHC-JTQLQIEISA-N 272.333 2.348 30 40 CEEB O=C1Nc2ccccc2/C1=N\C(=S)NNc1ccccc1 7966376 KXGWHJRBXWVFCQ-UHFFFAOYSA-N 296.355 2.329 30 40 CEEB CCC[C@@H](C#N)NC(=O)C1=NO[C@H](c2ccccc2)C1 69527606 JNHCSPSLXMKSPD-JSGCOSHPSA-N 271.320 2.312 30 40 CEEB C=C[C@@H](C)NC(=O)NC[C@](C)(O)c1ccccc1Cl 95943323 ASZTUWHUINMPSJ-YGRLFVJLSA-N 282.771 2.421 30 40 CEEB N#Cc1ccc(F)c(CNC(=O)NC2CCSCC2)c1 76087142 ZEKMMYVSAJKFNJ-UHFFFAOYSA-N 293.367 2.392 30 40 CEEB Cc1noc(C)c1CCC/N=C(\N)N1CCCCCC1 97228089 JYAOJOQEHZQLOL-UHFFFAOYSA-N 278.400 2.415 30 40 CEEB CC[C@@H](C)[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)c1 96503200 WEDAGHCJBMCJDP-BXKDBHETSA-N 263.297 2.285 30 40 CEEB O=c1[nH]ncc(N/N=C\[C@H]2CC=CCC2)c1Br 12635788 QDARSAKWKPQOII-BYODANBRSA-N 297.156 2.286 30 40 CEEB C#CCSc1ncnn1C(=O)/C=C/c1cccs1 5620447 IDMXFLRDTCYOGL-AATRIKPKSA-N 275.358 2.419 30 40 CEEB c1cc(OC[C@@H]2CO2)c2ccc(OC[C@@H]3CO3)cc2c1 47202 MEVBAGCIOOTPLF-KGLIPLIRSA-N 272.300 2.395 30 40 CEEB C=CCN1C(=O)C(=O)/C(=C(/C)O)[C@H]1c1ccc(OC)cc1 101152727 XVCCMFKGUZPJNP-QLKUMGTLSA-N 287.315 2.166 30 40 CEEB CC(C)NC(=O)[C@@H](C#N)C(=O)c1ccc(-c2cnco2)cc1 102258154 ZZTAVTTXPOTRAX-ZDUSSCGKSA-N 297.314 2.189 30 40 CEEB COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCC1 548612 ZJGAXVGKIMESIE-NSHDSACASA-N 296.330 2.010 30 40 CEEB C[C@H]1C(=O)N(C[C@H](C#N)CCC#N)C(=O)N1c1ccccc1 22096297 PXTQBHDCCOXHFM-STQMWFEESA-N 296.330 2.287 30 40 CEEB N#Cc1cnc(N2CCC([C@@H](O)c3ccccc3)CC2)cn1 106463769 FXHSOEPDNPSFHM-KRWDZBQOSA-N 294.358 2.298 30 40 CEEB C[C@H](O)CC#CCN1CCC[C@H](c2cccnc2)C1 4187405 DBPAGPQKWSYXFH-HOCLYGCPSA-N 258.365 2.035 30 40 CEEB COC(=O)c1ccc(/C=C\C2=CC(=O)C=CC2=O)cc1 104314872 NTYYEKMWOOODIR-DAXSKMNVSA-N 268.268 2.121 30 40 CEEB C=CCOc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 48948423 BCAHZASGGHGCPX-UHFFFAOYSA-N 270.288 2.192 30 40 CEEB C#CCN(Cc1ccco1)S(=O)(=O)Cc1ccccc1 49470493 RGSQEPPMFQCXTE-UHFFFAOYSA-N 289.356 2.245 30 40 CEEB CN(C)/C=N/c1c(C#N)nnn1-c1ccc(Cl)cc1 5912290 XOAYTJVCKHUSNV-OVCLIPMQSA-N 274.715 2.014 30 40 CEEB CC(C)C[C@@H](C#N)NC(=O)[C@@H](C)Oc1ccccc1C#N 69878958 HRVWCAZOABTNLV-OCCSQVGLSA-N 285.347 2.380 30 40 CEEB C/N=C(\Nc1cc(OC)c(OC)c(OC)c1)N[C@H]1C[C@@H]1C 75611791 JRXDGFBAWSJKBX-ONGXEEELSA-N 293.367 2.108 30 40 CEEB CN(C(=O)Cc1ccccc1[N+](=O)[O-])C1(C#N)CCC1 65575553 JKNIWUNDVVZQOD-UHFFFAOYSA-N 273.292 2.042 30 40 CEEB N#Cc1cc(C(=O)OCc2nnc(C3CC3)n2C2CC2)c[nH]1 97371095 JEFWXRIOEQLOMN-UHFFFAOYSA-N 297.318 2.047 30 40 CEEB N#CCCCN[C@H](CO)c1cc(F)c(F)c(F)c1 97238429 XTUOEFBQHVWKEH-LLVKDONJSA-N 258.243 2.031 30 40 CEEB CC(C)(O)C#CC1CCN(C(=O)OC(C)(C)C)CC1 96509828 ZKHAAFLLMGPDNZ-UHFFFAOYSA-N 267.369 2.408 30 40 CEEB COCCOCC(F)(F)C(F)(F)C(F)(F)F 1083807996 QBEHIKSHTJJSKD-UHFFFAOYSA-N 258.133 2.482 30 40 CEEB COC(=O)c1sc(N/N=C/c2cccnc2)nc1C 4367891 RTPSHESVYUOJJO-VGOFMYFVSA-N 276.321 2.079 30 40 CEEB N#Cc1cccc(N2CC[C@H](COc3ccc(F)cn3)C2)n1 1889095461 HZWYUPJZEMTURH-LBPRGKRZSA-N 298.321 2.393 30 40 CEEB CC(C)N1CCC2(CN(C(=O)Cc3ccc(C#N)cc3)C2)C1 1565553812 JXUZFYFWAYYZPP-UHFFFAOYSA-N 297.402 2.043 30 40 CEEB CCC1=C[C@H](CC)[C@@]2(C#N)C(=N)O[C@H]1C2(C#N)C#N 100216678 RGFKKVNTDWAEJS-WDMOLILDSA-N 254.293 2.282 30 40 CEEB C[C@H]1OC(=O)C2=C1N1CCc3ccccc3[C@H]1C/C2=N\O 517544 RYTBXZDOMJGGJL-ZLVMIODTSA-N 284.315 2.019 30 40 CEEB COCCCNC(=O)Nc1ccc(C#N)c(Cl)c1 40526453 SNOYXRWAYSEEQR-UHFFFAOYSA-N 267.716 2.370 30 40 CEEB Cc1nn2c(=O)c(Cc3ccccc3)c(C)[nH]c2c1C#N 100630214 LPFWFMSRRCLKAW-UHFFFAOYSA-N 278.315 2.102 30 40 CEEB COc1ccc(CCSc2ncc(C#N)c(N)n2)cc1 12633733 MOAKZVKABAVBGO-UHFFFAOYSA-N 286.360 2.274 30 40 CEEB C[C@H](CNc1ccccc1)NC(=O)c1ccc(C#N)cn1 96475435 SOGDYGXZLOAVFR-GFCCVEGCSA-N 280.331 2.184 30 40 CEEB C=CCNC(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1 69696368 GKIKJYYHLIXWMI-UHFFFAOYSA-N 297.399 2.119 30 40 CEEB Cc1cccc(C)c1N/C(S)=N/N1CCN(C)CC1 8581687 VFAWGTAVLCQOIK-UHFFFAOYSA-N 278.425 2.164 30 40 CEEB aggregator C[C@@H](C#N)NC(=O)c1nc(-c2ccccc2)cs1 91965412 ONOSQIFNERUXHX-VIFPVBQESA-N 257.318 2.452 30 40 CEEB C[C@H](NCCOc1ccccc1C#N)[C@@H]1CCCO1 97111624 NHQGYCIDZHXOMN-JSGCOSHPSA-N 260.337 2.094 30 40 CEEB COc1cc2c(cc1CNc1nccnc1C#N)O[C@H](C)C2 95430822 FHIRWJWCRSGBFX-SNVBAGLBSA-N 296.330 2.292 30 40 CEEB Cc1ccc2nc(NCCNC(=O)C3CC3)c(C#N)cc2c1 35313101 QOZAWDRMSXGPLF-UHFFFAOYSA-N 294.358 2.353 30 40 CEEB C[C@@H](Cn1cccn1)/N=C(/O)CCC1CCOCC1 329624094 OAZCDDCIRCRJQP-LBPRGKRZSA-N 265.357 2.435 30 40 CEEB CC[C@@H](/C(=N/O)c1cccc(Cl)c1)S(C)(=O)=O 96524553 RBAIAKKLVCHWIP-GYXQTMOZSA-N 275.757 2.342 30 40 CEEB C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1csc(C)n1 96065868 XRXOJFDAKYXVHU-SOUVJXGZSA-N 294.420 2.386 30 40 CEEB C=CCNC(=O)N(C[C@H](O)c1ccccc1)C1CC1 96450122 QUJFHILTNUEPDA-AWEZNQCLSA-N 260.337 2.080 30 40 CEEB CCCS(=O)(=O)/N=C(\O)c1ccc(F)c(C)c1 96416217 PRESEIZMIOQUHK-UHFFFAOYSA-N 259.302 2.179 30 40 CEEB CC/N=C(\NCC)N(C)Cc1csc([C@@H](C)OC)n1 97229794 MHIRULVUELUOTD-SNVBAGLBSA-N 284.429 2.268 30 40 CEEB Sc1nnc(-c2ccco2)n1/N=C/c1ccncc1 1244314 LDXNZDLYIFYSDM-RIYZIHGNSA-N 271.305 2.104 30 40 CEEB CCN(C(=O)CO/N=C(\N)c1ccccc1)c1ccccc1 6401020 LFKKMGOOCFNBJO-UHFFFAOYSA-N 297.358 2.377 30 40 CEEB COc1ccc(C(=O)N[C@](C)(C#N)C(C)C)cc1OC 32735974 FUPJIWQRDUGIDC-OAHLLOKOSA-N 276.336 2.372 30 40 CEEB COc1ccc(C(=O)NCC#Cc2ccccc2)c(O)c1 32899004 ULNGTSWWEZBHST-UHFFFAOYSA-N 281.311 2.182 30 40 CEEB COc1ccc([C@@H](O)CNc2nnc(C)c(C)c2C#N)cc1 42100270 CXMVZATWISSDJR-HNNXBMFYSA-N 298.346 2.119 30 40 CEEB COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(C)C1=O 4699814 NEGSZNDUQBPUAR-YFPDCANPSA-N 294.307 2.075 30 40 CEEB NC(=S)N/N=C(/c1ccc(Br)cc1)C1CC1 4804494 BOHCDOMEDYHJPP-GXDHUFHOSA-N 298.209 2.396 30 40 CEEB Cc1nnc(SCC#N)n1-c1ccc(N(C)C)cc1 4922028 NKBDMILRLZKLMU-UHFFFAOYSA-N 273.365 2.257 30 40 CEEB O=S(=O)(/N=C1/CCCCCN1)c1cc(F)ccc1F 3269717 WTEADMRZTVBWJC-UHFFFAOYSA-N 288.319 2.216 30 40 CEEB C[C@H]1CN(c2ccc(NC(=O)CC#N)cc2)C[C@@H](C)O1 13400820 LWKXLBZDIMTDKY-TXEJJXNPSA-N 273.336 2.152 30 40 CEEB CCOC(=O)CSc1nc2c(cc1C#N)CCC2 4132615 WEGXSDWVVYKADR-UHFFFAOYSA-N 262.334 2.097 30 40 CEEB C#CCN1CCC(C(=O)N(CCC#N)CCC(C)C)CC1 69743614 BAHQKVWNFUUMHU-UHFFFAOYSA-N 289.423 2.120 30 40 CEEB C=C(C)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 8938640 REESBUFOZBEGFD-OAHLLOKOSA-N 258.321 2.420 30 40 CEEB N#Cc1ccccc1Oc1ccccc1C(=O)N1CC(O)C1 97047376 ZXVAEGZIICHHNY-UHFFFAOYSA-N 294.310 2.167 30 40 CEEB COCCCNc1nc2c(c(C#N)c1C#N)CCCC2 66088017 PSEOLBCQPMIQCZ-UHFFFAOYSA-N 270.336 2.152 30 40 CEEB Cc1cc(=O)[nH]c(Sc2ccc(C#N)cc2[N+](=O)[O-])n1 16283971 NPVAGVSINSESLL-UHFFFAOYSA-N 288.288 2.009 30 40 CEEB C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCC=C 17161881 JJSLFARHVQTZQN-TXEJJXNPSA-N 250.294 2.027 30 40 CEEB N/N=C(/C=C1\C(=O)Nc2ccccc21)c1ccccc1 18023987 QQEUPHGOFZYODT-KMVLPXKLSA-N 263.300 2.385 30 40 CEEB CCN(CCC#N)CC(=O)NCc1ccc(Cl)cc1 35286681 KRUBZQOBVHEWJV-UHFFFAOYSA-N 279.771 2.192 30 40 CEEB N/C(=N\OCC(=O)NCCC1=CCCCC1)C1CCCC1 40115531 NSRGLXPVIPKZQA-UHFFFAOYSA-N 293.411 2.472 30 40 CEEB C=CCCC(=O)N1CCc2ccccc2[C@@H]1C(=O)O 54400094 XESDREBWYFOCRH-CQSZACIVSA-N 259.305 2.163 30 40 CEEB CCOC(=O)CCC[C@@H](C=O)OC(=O)c1ccccc1 2558685 GNGWLCLWAZJBBV-ZDUSSCGKSA-N 278.304 2.144 30 40 CEEB Cc1noc(COC(=O)/C=C/c2ccccc2C#N)n1 28512140 PKQIKEKSEWWYEL-VOTSOKGWSA-N 269.260 2.006 30 40 CEEB O/N=C1/CCC[C@H]1N1CCN(c2ccccc2F)CC1 100964941 WLIFAYXKRNGCJK-WIZMWCRPSA-N 277.343 2.330 30 40 CEEB C/N=C1/SCCN1CCOC(=O)NC1CCCCC1 101510581 SHNCQBJWGPYVOF-WYMLVPIESA-N 285.413 2.080 30 40 CEEB C=CCN(CCc1ccco1)CC(=O)N(CC)C1CC1 95466194 OOHGOSLEQGXCOG-UHFFFAOYSA-N 276.380 2.321 30 40 CEEB COc1cc(C(=O)N(CC#N)C2CC2)cc(OC)c1C 49425774 XEAMWCHYOYTOJF-UHFFFAOYSA-N 274.320 2.140 30 40 CEEB C/N=C(\NCCCc1nc(C)cs1)N1CCCC1 95349751 LFCOALPNFALYCK-UHFFFAOYSA-N 266.414 2.055 30 40 CEEB C=CC/N=C(/NCCC)NCCc1cccc(O)c1 73482565 HDCGCBJBVCJIHQ-UHFFFAOYSA-N 261.369 2.066 30 40 CEEB CC(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 224682733 QYIIYMIQIGRJNC-UHFFFAOYSA-N 279.120 2.083 30 40 CEEB C=CCO[C@H]1CCN(Cc2ccc(O)c(OC)c2)C1 225670220 QCFODSKTFQSAOR-ZDUSSCGKSA-N 263.337 2.178 30 40 CEEB C=CCO[C@@H]1CN(Cc2ccncc2)[C@@H]2CCCO[C@H]12 96042354 AZHXYWSEDACZNM-OAGGEKHMSA-N 274.364 2.016 30 40 CEEB C=CCOC[C@@H]1CN(Cc2ccoc2)Cc2ccnn2C1 96059222 BXPTWANXDRQQQT-OAHLLOKOSA-N 287.363 2.311 30 40 CEEB CN(CC#N)CCc1ccc(Br)cc1 69622228 XUAFIYLQDAIJNW-UHFFFAOYSA-N 253.143 2.447 30 40 CEEB N#C[C@@H](C(=O)c1ccnc(-n2ccnc2)c1)c1ccccn1 97097864 PNZYZBUKAKUHAU-CYBMUJFWSA-N 289.298 2.152 30 40 CEEB CC(C)C(/C=C/c1ccccc1)=N\NC(=S)NN 5954508 XVUQSJBHVRFVJF-YCBPJFTGSA-N 262.382 2.050 30 40 CEEB 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C#CC(CC)(CC)NC(=O)c1ccc(S(C)(=O)=O)cc1 12915422 SZKUAIDBVYTSMJ-UHFFFAOYSA-N 293.388 2.012 30 40 CEEB C=CCn1nnc(NC(=O)c2ccc(C(C)C)cc2)n1 10010694 MMTMYEMPWQEBQQ-UHFFFAOYSA-N 271.324 2.235 30 40 CEEB N#Cc1ccc(CN2CCC3(CC2)OCCO3)c(F)c1 26935818 VQOQZPJXJFANEG-UHFFFAOYSA-N 276.311 2.036 30 40 CEEB C=CCNC(=O)N(C)CC(=O)Nc1c(C)cccc1C 12602715 WYGHMHBDHGXBOG-UHFFFAOYSA-N 275.352 2.069 30 40 CEEB Cc1ccc(-n2nnnc2S[C@H](C)C#N)c(C)c1 3367898 XLTATDQNKUFKBL-SNVBAGLBSA-N 259.338 2.283 30 40 CEEB O=C(NCC#Cc1ccccc1)[C@H]1Cc2ccccc2O1 12980227 TZHDBAGYHMZWKX-QGZVFWFLSA-N 277.323 2.158 30 40 CEEB CC(C)(C)OC(=O)NC[C@@H](N)c1ccc(C#N)cc1 19796198 ZJNKSPDTTKZYJZ-GFCCVEGCSA-N 261.325 2.083 30 40 CEEB COc1cc(C(=O)/C=C\c2ccnn2C)ccc1O 6827501 ALUMWUQXXGGPJZ-XQRVVYSFSA-N 258.277 2.030 30 40 CEEB NC(N)=Nc1nc(-c2ccc(Br)cc2)cs1 15106413 UUWZRYCIVAIZDL-UHFFFAOYSA-N 297.181 2.478 30 40 CEEB C=CCN1CCCN(C(=O)c2ccccc2OCC)CC1 72252700 WVCSJTHFBMYIOR-UHFFFAOYSA-N 288.391 2.419 30 40 CEEB Cn1nc(OCc2ccccc2Cl)c(C#N)c1N 225829380 MQWYTZCWRWZXMQ-UHFFFAOYSA-N 262.700 2.106 30 40 CEEB Cc1[nH]ccc1/C(O)=N/[C@H](CC(=N)O)C1CCOCC1 331121668 BGJZUZFBGCADFP-GFCCVEGCSA-N 279.340 2.348 30 40 CEEB C=C(C)[C@H]1CC=C(COC(=O)[C@H]2COCCO2)CC1 96446455 UUACGIIKZUXKMX-UONOGXRCSA-N 266.337 2.248 30 40 CEEB CC1CCN(C(=O)CNc2ccc(C#N)cc2)CC1 12537256 WKZVZPPTCWDLNU-UHFFFAOYSA-N 257.337 2.229 30 40 CEEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)OCC1=O 170600 KRJWNHKSBHBACC-UHFFFAOYSA-N 281.695 2.126 30 40 CEEB C#CCNC(=O)Cc1csc(-c2ccccc2)n1 12592746 WOUKNUVXMKXUCK-UHFFFAOYSA-N 256.330 2.102 30 40 CEEB CCCOC[C@@H]1C[C@H](CC#CCN2CCCCC2)C(=O)O1 1901263 FOAPWBONMVQNEN-HOTGVXAUSA-N 293.407 2.224 30 40 CEEB biogenic N#Cc1ccc(N[C@@H]2c3ccccc3C[C@@H]2O)nc1 58363282 QENXXYLLLCHDIW-DZGCQCFKSA-N 251.289 2.023 30 40 CEEB CC/N=C(/NCC)NCc1ccccc1CN1CCCC1 58405050 IIKKSGLMOMZYJE-UHFFFAOYSA-N 288.439 2.357 30 40 CEEB C=C(C)CN1CCC(CC(=O)N2CCCC2)CC1 61048528 UCYDVFFJTNWSPQ-UHFFFAOYSA-N 250.386 2.287 30 40 CEEB Cc1cccc([C@@H]2CC(=O)C=C(Nc3nonc3N)C2)c1 100903286 WLFOQZQSZQKJPR-NSHDSACASA-N 284.319 2.403 30 40 CEEB Cc1ccc(C#N)c(SCC(=O)NCc2ccco2)n1 4271612 VAWKRKOFAUVYNW-UHFFFAOYSA-N 287.344 2.263 30 40 CEEB C=C(C)CN(CC)C(=O)Nc1cnn(C[C@H]2CCCO2)c1 72552693 JRBMODBWZIVDJA-CQSZACIVSA-N 292.383 2.492 30 40 CEEB C#CCCCCNC(=O)[C@H](C)N1[C@@H](C)CC[C@@H]1C 95412757 WTRYTKPRKBFTPW-IHRRRGAJSA-N 250.386 2.167 30 40 CEEB Cc1nn2c(=O)c(CC#N)c(C)[nH]c2c1-c1ccccc1 14163587 OHBCVBXWPVADKO-UHFFFAOYSA-N 278.315 2.373 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@H]2Cc3ccccc3CO2)c1 225785476 WUVRCKILJMSTJL-KRWDZBQOSA-N 292.338 2.430 30 40 CEEB CCOC(=O)/C(=C\Nc1ccc(OC)cc1)C(C)=O 101400289 QJCZJPUONCFLGJ-LCYFTJDESA-N 263.293 2.143 30 40 CEEB CO/N=C(/O)[C@@H]1CCN(c2cc(C)cc(C)c2)C1=O 53791366 QHVCYLMWWZYKPQ-LBPRGKRZSA-N 262.309 2.174 30 40 CEEB O=C1C=C2CCN(C(=O)c3ccccc3)C[C@@H]2CC1 1598861 ZJTJXGOBGGVHKX-AWEZNQCLSA-N 255.317 2.438 30 40 CEEB CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccco1 6395327 SMXLKBOAYKPBEQ-LLVKDONJSA-N 250.323 2.004 30 40 CEEB C[C@H](Sc1ccc([N+](=O)[O-])cc1)/C(O)=N/c1ncn[nH]1 26262047 IGCDRDMSOLVXBF-ZETCQYMHSA-N 293.308 2.482 30 40 CEEB CCCOC(=O)c1cccc(/N=C2\SCC(=O)N2C)c1 100266018 QLFYBTAAXIJKAE-PFONDFGASA-N 292.360 2.446 30 40 CEEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/[C@@H](CC(=O)O)C(=O)O 100366613 FAIFKXVFDPTYBI-NEQLDAGPSA-N 280.320 2.114 30 40 CEEB NC1=NN=C(O)/C1=N\Nc1c(Cl)cccc1Cl 16949019 FSPJSRTUNSLHFN-UHFFFAOYSA-N 272.095 2.004 30 40 CEEB CCOC(=O)C(C)(C)N(C)Cc1cc(C#N)ccc1F 71900624 JDNWURQWCCLUOD-UHFFFAOYSA-N 278.327 2.471 30 40 CEEB O=C1CCCC2=C1[C@@H](C(=O)O)c1cc3c(cc1N2)OCO3 18196893 CNKBKKSMHRCKPQ-ZDUSSCGKSA-N 287.271 2.016 30 40 CEEB C[C@@H]1CN(C)CC[C@@H]1N(C)C(=O)Nc1cccc(C#N)c1 72305997 YSWLVPDBMYEOGI-DOMZBBRYSA-N 286.379 2.362 30 40 CEEB Cc1cc(C)c(C#N)c(I)n1 139782378 DOGPNNPUXMBOHA-UHFFFAOYSA-N 258.062 2.175 30 40 CEEB C#Cc1cccc(NC(=O)N2CCN(C)[C@H](C)[C@H]2C)c1 95467044 MKRMPDRSBFTRLS-CHWSQXEVSA-N 271.364 2.224 30 40 CEEB COc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1F 642814760 VWFZKFJRGCFNNR-UHFFFAOYSA-N 266.121 2.442 30 40 CEEB O=C1c2ccccc2C(=O)N1/N=C/c1ccccc1F 3155500 BGOIJENSPHIYQC-RQZCQDPDSA-N 268.247 2.456 30 40 CEEB CC1(C)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O 13529866 CYCKLVAQENOQPG-UHFFFAOYSA-N 297.236 2.412 30 40 CEEB in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC#N)C2 100722955 SDQDSZGBWUYDAM-XEZPLFJOSA-N 279.404 2.344 30 40 CEEB N#Cc1cccc(/C=C/C(=O)NCC(F)(F)F)c1 32979375 SCIOMVQCNJTWSJ-SNAWJCMRSA-N 254.211 2.250 30 40 CEEB N#Cc1cccc(C(=O)OCc2nnsc2Cl)c1 22039121 KVGFXEURCPWBJG-UHFFFAOYSA-N 279.708 2.420 30 40 CEEB N#Cc1nc2nnc3c4ccccc4ccc3n2c1C#N 1409199 WUDWCDCQAVYVGZ-UHFFFAOYSA-N 270.255 2.174 30 40 CEEB C=C(C)CNC(=S)n1nnc2cc(Cl)ccc21 6262243 MHBMYBCGWITGHJ-UHFFFAOYSA-N 266.757 2.383 30 40 CEEB CC1CCN(C(=O)[C@H](NCC#N)c2ccccc2)CC1 58293961 FBVUAMLFZPVJFA-OAHLLOKOSA-N 271.364 2.099 30 40 CEEB Cc1cccc(OCCn2nc(C)c(C#N)c2N)c1 89677783 IZYVZJSUXIZMQC-UHFFFAOYSA-N 256.309 2.033 30 40 CEEB CN/C(S)=N/N=C\c1c(O)ccc2ccccc12 12635748 VBKNSDVSHKOZDD-NVNXTCNLSA-N 259.334 2.385 30 40 CEEB CCOC(=O)/C(Cl)=N/Nc1cc([N+](=O)[O-])ccc1C 100415280 HYSFZJZGMNOYRJ-UVTDQMKNSA-N 285.687 2.431 30 40 CEEB N#CCC(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1 3887025 YKRGBAKFZFYMQF-UHFFFAOYSA-N 275.289 2.073 30 40 CEEB COc1ccc(/C=N/Nc2nc3ccccc3[nH]c2=O)cc1 4003210 VOERSBADJAXGQM-LICLKQGHSA-N 294.314 2.378 30 40 CEEB COc1cc(C(=O)/C=C/c2cnn(C)c2)ccc1O 14179028 ALUVTPCVKHKVQR-HWKANZROSA-N 258.277 2.030 30 40 CEEB CCOC(=O)/C(=N\O)c1c(C)nn(-c2ccccc2)c1C 4801764 KYKAUQWIZZHGLZ-VKAVYKQESA-N 287.319 2.231 30 40 CEEB CCn1c(O)c(C(=O)c2ccc(C)cc2)c(C)c(C#N)c1=O 16752487 SMWYVJNFTWISSR-UHFFFAOYSA-N 296.326 2.293 30 40 CEEB N#Cc1ccccc1CN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 409381176 RYHUAEVFESVEEQ-GVAFMPQTSA-N 292.338 2.255 30 40 CEEB Cn1ncnc1CNc1cc(C#N)ccc1C(F)(F)F 125989317 BSRCBLKREWJITD-UHFFFAOYSA-N 281.241 2.318 30 40 CEEB N#CCCCCNS(=O)(=O)c1c(F)cccc1Cl 185597988 PIZIZLLUSQSGFJ-UHFFFAOYSA-N 290.747 2.451 30 40 CEEB C#CCOC(=O)c1snnc1-c1cccs1 223846312 MUWQMETXOLUHMY-UHFFFAOYSA-N 250.304 2.057 30 40 CEEB COCCn1c(C#N)cc(N)c1Cc1ccc(C)cc1 225853689 GMWNQYXNJCIEMN-UHFFFAOYSA-N 269.348 2.488 30 40 CEEB C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc[nH]1)C2 96214692 YCSRFCGZTQPQNO-MRXNPFEDSA-N 273.380 2.271 30 40 CEEB Cc1ccc([C@H](CN=C(N(C)C)N(C)C)N2CCCC2)o1 252490108 KJHBMYHDVBYAJU-AWEZNQCLSA-N 292.427 2.204 30 40 CEEB N#Cc1cccc(C(=O)NCc2cnn3ccccc23)c1 75162842 OZUVGVYIHAWVIQ-UHFFFAOYSA-N 276.299 2.136 30 40 CEEB C=CCNC(=O)[C@@H](C)Nc1cccc(NC(=O)C2CC2)c1 32771656 CWXBNHRLYWWRNG-LLVKDONJSA-N 287.363 2.138 30 40 CEEB N#Cc1ccc(Oc2ccc(C(N)=O)cc2)cc1C#N 360752 GQLMSKFXVWWCAP-UHFFFAOYSA-N 263.256 2.321 30 40 CEEB C#CCN(Cc1ccc(F)cc1)C(=O)N[C@@H]1C[C@H]1C 78441179 DOELFYMQGBRKQU-BXUZGUMPSA-N 260.312 2.379 30 40 CEEB Cc1ccc(S(=O)(=O)N/N=C\C(C)(C)C)cc1 8627865 NLBJMRFPAKOOSM-LCYFTJDESA-N 254.355 2.305 30 40 CEEB CCCCCN1CC(=O)C(c2nc3ccccc3[nH]2)=C1N 3219872 RTOVTWXWLCETFP-UHFFFAOYSA-N 284.363 2.265 30 40 CEEB CNC(=O)[C@@H]1CCC[C@]12CCN(Cc1ccc(C#N)cc1)C2 108532096 ZJEHUXZSHPGIBN-FUHWJXTLSA-N 297.402 2.296 30 40 CEEB N#Cc1ccc(N2CCC[C@H](C(=O)NC3CC3)C2)c(F)c1 58315260 ODMPYQFLARIRRX-LBPRGKRZSA-N 287.338 2.192 30 40 CEEB CC(C)[C@@H](C#N)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1 58428976 ACXCQXAYHYXHOK-HUUCEWRRSA-N 275.396 2.035 30 40 CEEB COC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 100731310 KQFMSEDFMUSEJD-ZQIUZPCESA-N 298.447 2.467 30 40 CEEB CC(=O)C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2 13758165 IBRSFNHSXNWPPY-UHFFFAOYSA-N 259.304 2.117 30 40 CEEB CN1C(=O)SC/C1=N\Nc1ncnc2ccccc12 9576476 ZNZRAWAQDHHTLM-XNTDXEJSSA-N 273.321 2.154 30 40 CEEB CC[C@@H](C#N)NC(=O)CCc1cc(F)ccc1F 69451241 YIRBNKSIQRABMK-NSHDSACASA-N 252.264 2.316 30 40 CEEB C#CCNC(=O)CN(Cc1ccco1)c1cccc(C#C)c1 69536256 IBHFCDSZECAJIO-UHFFFAOYSA-N 292.338 2.017 30 40 CEEB CC(=O)NCc1ccc(C(=O)OCC2(CC#N)CC2)cc1 96442777 VNLMTNDJZFOPCM-UHFFFAOYSA-N 286.331 2.173 30 40 CEEB C=CCN(Cc1cccc(F)c1)[C@@]1(C)CCS(=O)(=O)C1 575420706 JICARQSQZZHXEC-HNNXBMFYSA-N 297.395 2.391 30 40 CEEB Oc1ccccc1/C=N/[C@@H](O)C(Cl)(Cl)Cl 17004128 BFHOQMGOUMUNLF-XEPABTDDSA-N 268.527 2.500 30 40 CEEB Cc1cc(OC(C)C)ncc1B1OC(C)(C)C(C)(C)O1 206199019 LNJVWPQVLMVJOS-UHFFFAOYSA-N 277.173 2.476 30 40 CEEB N#Cc1cccc(C(=O)NC[C@@]2(O)CCCc3occc32)c1 1888853486 LYVWKNTVGCGCDR-KRWDZBQOSA-N 296.326 2.105 30 40 CEEB Cc1ccc(C(=O)[C@H](C#N)C(=O)NC(C)C)c(C)c1 102389286 JCSGTPXDYJKBFN-ZDUSSCGKSA-N 258.321 2.151 30 40 CEEB CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c1ccccc1 265597 KRIZULSDJWTLNC-UHFFFAOYSA-N 275.329 2.292 30 40 CEEB Cc1onc(/C=N\O)c1C(=O)Nc1ccc(F)cc1 100101248 RFYAXGJBQNQUDB-NSIKDUERSA-N 263.228 2.183 30 40 CEEB C[C@H]1[C@@H]2CC3C[C@H]4C[C@@H](C3)CC2(C4)OS1(=O)=O 2260634 XRDLIOJNINEUQK-GFHHFPJPSA-N 256.367 2.320 30 40 CEEB Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CCC(C)C 12791911 SOYCOLBIKQZIFI-UHFFFAOYSA-N 299.378 2.497 30 40 CEEB N#CCSc1nnc(Cc2cccc3ccccc23)n1N 3333087 ONVPVSGORRVCMC-UHFFFAOYSA-N 295.371 2.352 30 40 CEEB N#CCC[C@H](C#N)Cn1cnc2sc3c(c2c1=O)CCC3 9254133 QPVMAKOQQHHPKM-SNVBAGLBSA-N 298.371 2.390 30 40 CEEB CC(C)(C)O/C(O)=N/S(=O)(=O)c1ccccc1 38862429 ACAGCLKCWRMBAK-UHFFFAOYSA-N 257.311 2.104 30 40 CEEB COc1ccc2[nH]c(C(=O)N(C)CCC#N)c(C)c2c1 5345437 HFDVRTZIYQAILR-UHFFFAOYSA-N 271.320 2.471 30 40 CEEB C[C@@H]1CN(Cn2ccc(-c3ccc(C#N)cc3)n2)[C@H](C)CO1 71840974 WSDUHBRMKKVSNZ-ZIAGYGMSSA-N 296.374 2.488 30 40 CEEB C=CCCC(=O)N1CCNC(=O)[C@@H]1c1ccccc1Cl 97086620 IGKRCHXFAGTELO-AWEZNQCLSA-N 292.766 2.306 30 40 CEEB CCN(CC)[C@H]1CS(=O)(=O)OC(c2ccccc2)=C1C 31769469 POTCMTXCDHWWIS-AWEZNQCLSA-N 295.404 2.488 30 40 CEEB C=CCCOC(=O)c1ccc(-n2cncn2)c(F)c1 76872483 JQHAMQDPIMXZPU-UHFFFAOYSA-N 261.256 2.139 30 40 CEEB O=C(O)CO/N=C/c1cccn1-c1ccc(F)cc1 226032941 OEMKIZHNTJUITF-OVCLIPMQSA-N 262.240 2.052 30 40 CEEB C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)[C@@H]1CC=CCC1)CCO2 253376351 SXFKRKJVGCNNNL-KLHDSHLOSA-N 291.391 2.304 30 40 CEEB Brc1ccc(/C=N/N2CCOCC2)cc1 3162908 SKQBDVJMFQMZGX-UKTHLTGXSA-N 269.142 2.115 30 40 CEEB CC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)CCN(C)C 5552117 IWCDVLDAGYFXMM-GXDHUFHOSA-N 290.319 2.088 30 40 CEEB N#C[C@@H](C(=O)/C=C/c1ccccc1)C(=O)NCc1ccco1 103502290 HLNYBYFZBFMIBI-HVHJFMEUSA-N 294.310 2.318 30 40 CEEB C=C(C)CSc1nnc(-c2ccc(OC)cc2)n1N 530074 SXINVYPOCZBRJC-UHFFFAOYSA-N 276.365 2.336 30 40 CEEB C=CCN1CCC(N[C@@H]2C[C@@H](OCC)C2(C)C)CC1 95987889 FMDJZRGKMDSRMV-HUUCEWRRSA-N 266.429 2.430 30 40 CEEB C[C@@H](/N=C(/S)N1CCOCC1)c1ccccc1 8855151 OKCSAFQONLQGIE-LLVKDONJSA-N 250.367 2.366 30 40 CEEB N#CCN(C(=O)/C=C/c1c(F)cccc1F)C1CC1 58292687 YCOCVLYAAZEOCT-VOTSOKGWSA-N 262.259 2.493 30 40 CEEB N/N=C(/C1=NCc2ccccc2N1)c1ccccc1 102595862 LFUPFWIRRREARP-XMHGGMMESA-N 250.305 2.374 30 40 CEEB N/C(=N/OCC(=O)Nc1cccc(F)c1)c1cccs1 48376169 NDASQVDQLUCCLT-UHFFFAOYSA-N 293.323 2.163 30 40 CEEB CN(C[C@H](C#N)CCC#N)C[C@@H]1COc2ccccc2O1 48333830 SIDVVADAXWXGBL-UONOGXRCSA-N 285.347 2.202 30 40 CEEB N#Cc1ccc(-c2n[nH]c3c2[C@H]2CC[C@H](C3)N2)cc1 110751286 OFTCZGVUCMAJCK-VXGBXAGGSA-N 250.305 2.298 30 40 CEEB Cc1ccc(S(=O)(=O)/N=C(\O)C[C@H]2CCCO2)s1 48518233 ZRAQZUVAVACMHP-SECBINFHSA-N 289.378 2.271 30 40 CEEB COc1ccc(-c2n[nH]c(S[C@H](C)C#N)n2)c(OC)c1 49274904 WYWZGOOBPNTNLB-MRVPVSSYSA-N 290.348 2.493 30 40 CEEB C[C@H]1CN(/C=C(\Cl)C(=O)C(F)(F)F)C[C@H](C)O1 5525632 XRUIEYOCENGQOJ-UJAAABQSSA-N 271.666 2.307 30 40 CEEB C#CCN(C(=O)c1ccncc1CC)c1nccs1 97373880 KRIWFWWGRUMVJE-UHFFFAOYSA-N 271.345 2.381 30 40 CEEB CC[C@H](CNS(=O)(=O)CC#N)c1ccc(Cl)cc1 95439825 LWLFIFGAMKCIMT-SNVBAGLBSA-N 286.784 2.277 30 40 CEEB N#C[C@H]1CNC[C@H]1c1cc(Br)cs1 409424025 WQTBLMOGXBWQPN-POYBYMJQSA-N 257.156 2.337 30 40 CEEB CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(C#N)C#N 218335870 KSCVHHDWRKWGES-RYUDHWBXSA-N 294.763 2.274 30 40 CEEB Cc1occc1CN(C)S(=O)(=O)c1ccc(C#N)cc1 48772114 YXEXCGHYTVUERN-UHFFFAOYSA-N 290.344 2.280 30 40 CEEB C[Si](C)(C)C#C/C=N/n1nnnc1-c1ccccc1 196374578 PTZXQDLSGRGXPI-GXDHUFHOSA-N 269.384 2.055 30 40 CEEB CN/C(=N\Cc1cccc(COC(C)C)c1)NC1CC1 72270956 JFLNVCUVWNOQCV-UHFFFAOYSA-N 275.396 2.439 30 40 CEEB COC(=O)c1ccccc1/C=N/c1ccc2[nH]c(=O)[nH]c2c1 97023 RZQKVZVUROQFHL-RQZCQDPDSA-N 295.298 2.393 30 40 CEEB N#Cc1c(N)c(C(=O)c2ccc(O)cc2)n2ccccc12 28047637 ZUSBKSBTZDNVNK-UHFFFAOYSA-N 277.283 2.330 30 40 CEEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nccs1 5574992 HOFGSSDATRXPKO-VIFPVBQESA-N 273.317 2.421 30 40 CEEB C=CCNC(=O)Cc1ccc(F)cc1Br 187384059 VUWUEZWSWUSKFM-UHFFFAOYSA-N 272.117 2.433 30 40 CEEB Cc1nnc(S)n(/N=C/C2=CC[C@H]3C[C@@H]2C3(C)C)c1=O 8071507 PKFFXQASRYKWAK-HUMSFLDHSA-N 290.392 2.062 30 40 CEEB C=CCNC(=O)[C@@H]1CCCN(Cc2ccccc2)C1 38832433 SXGHAMJGNWJYEQ-OAHLLOKOSA-N 258.365 2.201 30 40 CEEB CC[C@H]1CO[C@@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1 1565550921 IAIFUTCBPULLFI-CJNGLKHVSA-N 276.380 2.488 30 40 CEEB COc1ccc(NC(C)=C2C(=O)CSCC2=O)cc1 100118069 JIANIEAYDAMZSC-UHFFFAOYSA-N 277.345 2.266 30 40 CEEB C#CCOc1ccccc1CNCc1ccc(N(C)C)nc1 42227579 CGKRTLZMQFYDMN-UHFFFAOYSA-N 295.386 2.449 30 40 CEEB CC[C@@H](C)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1 23520614 KVXSFEVKSOWXKZ-GHMZBOCLSA-N 274.320 2.475 30 40 CEEB N#Cc1ccccc1S(=O)(=O)N1CCc2ccccc2C1 7307921 RQZMUDMRSSKQRY-UHFFFAOYSA-N 298.367 2.305 30 40 CEEB CCCCCC/C(C)=N/Nc1nc(=O)c(C)n[nH]1 8735712 DVZKYKWXMDCTHO-NTEUORMPSA-N 251.334 2.232 30 40 CEEB CCO/C(C)=C(/C(C)=O)C(=O)NC1CCCCC1 104139256 NXLNUMYWXGQGEU-QBFSEMIESA-N 253.342 2.335 30 40 CEEB CCCCCCCCNC(=O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O 102206209 HREJOFFRDMHQKV-XUXIUFHCSA-N 295.379 2.117 30 40 CEEB CC(C)n1cc(C(=O)c2ccccc2O)cc(C#N)c1=O 3278191 HTVZJBMWJMMRJK-UHFFFAOYSA-N 282.299 2.237 30 40 CEEB Cc1c([C@@H](C)NC(=O)NCc2ccc(C#N)cc2)cnn1C 48252575 OWFBISOSOFOOOD-LLVKDONJSA-N 297.362 2.161 30 40 CEEB Cc1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)s1 3578705 NRMZUKAPTRNSCE-CEITULEQSA-N 283.422 2.034 30 40 CEEB COc1ccc(-n2c(N)c(C#N)c3c(c2=O)CCCC3)cc1 6759458 VYCFIHWMKJHKLE-UHFFFAOYSA-N 295.342 2.179 30 40 CEEB N#Cc1ccc(NC[C@H]2CC(=O)Nc3ccccc32)nc1 75094629 AGIPXUYYENSJFA-GFCCVEGCSA-N 278.315 2.491 30 40 CEEB CC(C)n1cnnc1CNC(=O)/C=C/c1cccc(C#N)c1 79001361 JDXLBXOJOWYJSN-VOTSOKGWSA-N 295.346 2.060 30 40 CEEB C=CCN1CCN(C(=O)N2CCCC2)Cc2cccnc21 96060967 FFUXOBBBFBNQIO-UHFFFAOYSA-N 286.379 2.105 30 40 CEEB CC(C)(C)OC(=O)N1CC(C#N)(c2ncccc2F)C1 88241481 MXNIXSOQBOHUSC-UHFFFAOYSA-N 277.299 2.233 30 40 CEEB O=c1c2c(oc3cc(OC[C@H]4CO4)ccc13)CCC2 5662923 QBJYPNNFXLNYRS-JTQLQIEISA-N 258.273 2.059 30 40 CEEB N#Cc1cccc2c1ncc1c(=O)nc3ccccn3c12 12409284 PSSPGZNIDZJVKW-UHFFFAOYSA-N 272.267 2.268 30 40 CEEB COC(F)(F)C(F)(F)OC(F)(F)C(O)(F)F 100487768 TWKNWDFPPOOJFW-UHFFFAOYSA-N 264.068 2.013 30 40 CEEB Cc1ccc(S(=O)(=O)OCC2CCC(=O)CC2)cc1 1729171 ASDXMIAESAQTMY-UHFFFAOYSA-N 282.361 2.460 30 40 CEEB N#Cc1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)cc1 3259171 OBQPICNUOBOYOT-UHFFFAOYSA-N 272.216 2.416 30 40 CEEB CN(C)c1cc[n+](CC(=O)N2CCCc3ccccc32)cc1 4967390 ORSFCEYVMRJAPO-UHFFFAOYSA-N 296.394 2.020 30 40 CEEB N#Cc1cccc(OCC(=O)Nc2ccc3c(c2)OCO3)c1 12795867 IZWFDTYEMIYDSU-UHFFFAOYSA-N 296.282 2.304 30 40 CEEB N#Cc1cccc(NC(=O)Cn2cc(Cl)cn2)c1 38053477 MJGDZRIZKAGVIT-UHFFFAOYSA-N 260.684 2.047 30 40 CEEB CCCCCCCc1nn2c(=O)cc(O)nc2s1 3664633 ZKILFXWTVXQBAQ-UHFFFAOYSA-N 267.354 2.370 30 40 CEEB Cc1cc(C)nc(N/N=C/C2=C(O)C[C@@H](C)CC2=O)n1 4777047 RQISQZHAMKABAR-BQNBSLLUSA-N 274.324 2.302 30 40 CEEB CCOC[C@@H]1CCN(C(=O)/C=C/c2cccc(C#N)c2)C1 81427149 IFTQNJGIGIQKTO-FYCOFBDGSA-N 284.359 2.456 30 40 CEEB C=C(C)CN1CCN([C@@H](C)c2nc(C3CC3)no2)CC1 69414747 DIDOZPGTIKFONA-LBPRGKRZSA-N 276.384 2.202 30 40 CEEB C[C@H](Nc1ncccc1C#N)C(=O)N1CCCC[C@H]1C 69489934 IZMNODHMEKRAIY-NEPJUHHUSA-N 272.352 2.155 30 40 CEEB COC(=O)c1oc(CO/N=C(/N)c2cccs2)cc1C 72001834 KDOOBCJDNHFCEG-UHFFFAOYSA-N 294.332 2.273 30 40 CEEB C=CCC[C@H](O)CN1CC[C@H](Nc2ccccc2)C1 95966196 ROJIJQSQYHMHNE-HOTGVXAUSA-N 260.381 2.500 30 40 CEEB O=C(C#Cc1ccccc1)NC[C@H](CCO)c1ccccc1 89821606 ALJFZOAFZXEPSJ-SFHVURJKSA-N 293.366 2.321 30 40 CEEB N#CCc1ccc(N[C@@H](C(N)=O)c2ccccc2)cc1 26221377 JOOPITASXQSGGE-OAHLLOKOSA-N 265.316 2.391 30 40 CEEB Cc1nnc(S)n1/N=C/c1ccc(N2CCCCC2)o1 60686498 XUKIBRPVYKAMDV-NTEUORMPSA-N 291.380 2.341 30 40 CEEB C=CCn1c(C)nn(CN2CCC(COC)CC2)c1=S 79002267 SWOWTJBFNXPJOP-UHFFFAOYSA-N 296.440 2.224 30 40 CEEB C=C[C@H](CC)OC(=O)c1ccc(-n2cnnc2)cc1 195550513 HKLAQRLHNGAXOK-CYBMUJFWSA-N 257.293 2.389 30 40 CEEB CC(C)(C)Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 225875394 OZNDPLNPQBPUQE-LLVKDONJSA-N 263.341 2.298 30 40 CEEB COc1cccc2c1OC[C@H](Nc1ccc(C#N)nc1)C2 195535300 LMOIQUJPTUIHGV-CQSZACIVSA-N 281.315 2.377 30 40 CEEB COC(=O)c1cc(C#N)c(=O)n(CCCc2ccccc2)c1 31805725 RRHQHVRRSQFGEM-UHFFFAOYSA-N 296.326 2.139 30 40 CEEB C=CCNC(=O)Nc1cc(C(=O)NC2CC2)ccc1C 47987948 OJEJFKKSKTVMBF-UHFFFAOYSA-N 273.336 2.195 30 40 CEEB CC1CCN(/C(N)=N/C[C@H]2CCCN(C(C)C)C2)CC1 75581929 ORLMAYRTPQXTQW-OAHLLOKOSA-N 280.460 2.153 30 40 CEEB N#CCNC(=O)[C@@H]1C[C@@H]1c1ccccc1OC(F)(F)F 96420728 LJFUOIJPIYUPFU-NXEZZACHSA-N 284.237 2.328 30 40 CEEB CC(C)(C)OC(=O)NC/C(=N\O)c1ccccc1 12357083 OYCHXXYYNVNOEE-RVDMUPIBSA-N 250.298 2.390 30 40 CEEB CCN(CC)C(=S)N/N=C(\C)c1ccccn1 17122351 VZPRMPFBZIODPK-GXDHUFHOSA-N 250.371 2.022 30 40 CEEB C=CCNC(=O)Cn1c([C@@H]2CCCO2)cc2cccnc21 19016055 OEQLGADUZZEVGO-AWEZNQCLSA-N 285.347 2.190 30 40 CEEB CCNC(=S)N/N=C/c1cccn1-c1ccccc1 6205771 UKULVKKRGLANNM-LFIBNONCSA-N 272.377 2.295 30 40 CEEB CC(C)[C@](C)(C#N)NC(=O)CNc1cccc(C#N)c1 15294397 RCNGRUJWAKUOHC-HNNXBMFYSA-N 270.336 2.025 30 40 CEEB CN1CCC[C@H](COc2ncc(C#N)cc2Cl)C1 585652506 OJAILRCRLXANAE-JTQLQIEISA-N 265.744 2.327 30 40 CEEB CCc1ccc(S(=O)(=O)ON=C2C=CC(=O)C=C2)cc1 5544953 FLWUJPLUVNVFSX-UHFFFAOYSA-N 291.328 2.005 30 40 CEEB CC(=O)c1ccc(N/C=C\C(=O)C2C(=O)CCCC2=O)cc1 100068818 JNIJWDYBWAGBAR-KTKRTIGZSA-N 299.326 2.322 30 40 CEEB Cc1nnc(N(C)Cc2c(C)noc2C)c(C#N)c1C 42098584 XHJLPOUNIAACNI-UHFFFAOYSA-N 271.324 2.206 30 40 CEEB CC(=O)[C@H]1C[C@H]2C=C[C@@H]1N(C1=CC(=O)CC(C)(C)C1)C2=O 1573315 ISROALZUZCDQRQ-DFBGVHRSSA-N 287.359 2.252 30 40 CEEB C=C(C)[C@H]1CC[C@](C)(N2CCOCC2)/C(=N/O)C1 25173239 LADFPSWRESZXCA-OJFADLDKSA-N 252.358 2.284 30 40 CEEB N#Cc1cc(Cl)ccc1NCC1(O)CCOCC1 72293771 LQEIIQUHHSTPLL-UHFFFAOYSA-N 266.728 2.165 30 40 CEEB CN(C)/C=N/C(=O)C(=O)Nc1ccc(Cl)cc1Cl 3063818 JEHFEDHHRDGGTD-MKMNVTDBSA-N 288.134 2.048 30 40 CEEB Cc1ccc2c(C)nc(N=C3NCN(C(C)C)CN3)nc2c1 19324287 LBGXMOWPHWWWGS-UHFFFAOYSA-N 298.394 2.052 30 40 CEEB CN(C)/C=C/C(=O)c1cnc(-c2ccccn2)s1 4072850 YFTUTFOMSJUNFY-SOFGYWHQSA-N 259.334 2.463 30 40 CEEB C=CCNC(=O)C[C@@H](C)CC(=O)Nc1ccccc1 4691312 NYOXVAJXKBURTA-GFCCVEGCSA-N 260.337 2.344 30 40 CEEB N#Cc1cc(NCc2cccc(C(N)=O)c2)ccc1[N+](=O)[O-] 97144441 COCVDAMANOOZPK-UHFFFAOYSA-N 296.286 2.177 30 40 CEEB CCC[C@H](C#N)NC(=O)c1cc(F)c(O)c(F)c1 97140456 KMORSHDFCVCBMN-MRVPVSSYSA-N 254.236 2.092 30 40 CEEB CCc1ccccc1NC(=O)C(=O)N(CC)C[C@H](C)C#N 189153716 KSIMEFLQDLQNGD-GFCCVEGCSA-N 287.363 2.196 30 40 CEEB CC[C@@H]1NC(=O)N(CC#Cc2ccc(Cl)cc2)C1=O 85265384 COXZXSICPIGATG-LBPRGKRZSA-N 276.723 2.022 30 40 CEEB C=CCO[C@H]1CO[C@@]2(CCCN(CC3CCOCC3)C2)C1 96048230 NZOCQYFDIKMNNM-SJORKVTESA-N 295.423 2.239 30 40 CEEB N#C[C@H](Cc1cc(Br)ccc1F)C(=O)O 585656304 AZKRPXBEQTYGPS-ZETCQYMHSA-N 272.073 2.355 30 40 CEEB C[C@H](Sc1nnc(CC#N)n1C)c1cccnc1 75322475 KDNKLSNXRUHXNH-VIFPVBQESA-N 259.338 2.129 30 40 CEEB C#CCCCCC(=O)Nc1ccc([N+](=O)[O-])c(C)n1 97101446 HXNHGZHMWIIQLO-UHFFFAOYSA-N 261.281 2.430 30 40 CEEB Cc1cc(C)n(NC(=O)Nc2ccccc2)c(=O)c1C#N 5541276 VCCHCDMADFEKFK-UHFFFAOYSA-N 282.303 2.112 30 40 CEEB CCCCCC/C=C/[C@H](O)[C@@H](O)C#CC#C[C@H](O)CC 604377489 IIHWCRGLLODDFQ-DCEQCLMLSA-N 278.392 2.013 30 40 CEEB biogenic,in-vitro Cc1cc(N2CCc3c(sc(N)c3C#N)C2)nc(C)n1 32769878 LTIAIIPRTSDENE-UHFFFAOYSA-N 285.376 2.172 30 40 CEEB Cc1cc(O)[nH]c(=O)c1C(=O)/C=C\c1ccccc1 4878961 AERVWHPEQNPOSK-FPLPWBNLSA-N 255.273 2.285 30 40 CEEB Cc1cc(C)c(C#N)c(S[C@H](C(N)=O)C(C)C)n1 58180258 IBZGRAPCXYXDPV-NSHDSACASA-N 263.366 2.172 30 40 CEEB Cc1cccc(OCCSc2ncc(C#N)c(N)n2)c1 7046157 XAYWAZVCFWXZHS-UHFFFAOYSA-N 286.360 2.410 30 40 CEEB C[C@H](NCCOc1cccc(C#N)c1)[C@H](C)n1cccn1 70018315 IFISYMILGASBKX-KBPBESRZSA-N 284.363 2.373 30 40 CEEB COCc1nc(C)cc(N(CCC#N)CC2CCC2)n1 84114442 KRHSVLNZKFYIMR-UHFFFAOYSA-N 274.368 2.452 30 40 CEEB C[C@H](NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccco1 9909865 TXJBLWZRCAEMMS-NSHDSACASA-N 290.344 2.332 30 40 CEEB CC(=O)N[C@H]1CCCN(c2cc(C#N)c3ccccc3n2)C1 75094610 DPMNRCKTODLDBK-AWEZNQCLSA-N 294.358 2.211 30 40 CEEB C#CCNc1c(Cc2ccccc2)c(C)nc2ncnn12 35315297 KAGDNVIOQIQHII-UHFFFAOYSA-N 277.331 2.069 30 40 CEEB C=CCS(=O)(=O)/N=C(\O)c1ccc2nc(C)ccc2c1 89286401 CUHRROPRJSCKKS-UHFFFAOYSA-N 290.344 2.364 30 40 CEEB COCCn1c(C#N)cc(N)c1Cc1cccc(C)c1 225853713 HFRVJHKKAYASCV-UHFFFAOYSA-N 269.348 2.488 30 40 CEEB O=S(=O)(OCCF)c1ccccc1C(F)(F)F 199760059 OSOXQHJUKTYXRU-UHFFFAOYSA-N 272.219 2.380 30 40 CEEB N#Cc1ccsc1C(=O)OCC[C@H]1CCCO1 96453105 FQHZCSGYMLOTRL-SNVBAGLBSA-N 251.307 2.346 30 40 CEEB C=CCN1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccc(C#N)c1 96184360 XQDCVTVBWPLOQE-JKSUJKDBSA-N 281.359 2.033 30 40 CEEB COC(=O)/C(=C\c1cn(C(C)=O)c2ccccc12)[N+](=O)[O-] 2289114 VWZJEAFCNMYSKX-NTUHNPAUSA-N 288.259 2.092 30 40 CEEB N#Cc1cccc(C(=O)O[C@H](C(N)=O)c2ccc(F)cc2)c1 21441086 NXDCHWNATVANKJ-AWEZNQCLSA-N 298.273 2.081 30 40 CEEB COCCCNC=C1C(=O)CC(c2ccccc2)CC1=O 100641754 WMXGCQHNYISOAR-UHFFFAOYSA-N 287.359 2.212 30 40 CEEB C[C@@H](O)CC#CCN1CCC[C@@H](c2cccnc2)C1 3623321 DBPAGPQKWSYXFH-GDBMZVCRSA-N 258.365 2.035 30 40 CEEB CC(C)(C)/N=C(/N)SCc1cc(=O)n2ccccc2n1 29500118 UIUKNWMCFPCHTR-UHFFFAOYSA-N 290.392 2.041 30 40 CEEB CC(=O)N[C@@H](C(=O)Nc1sc(C)c(C)c1C#N)C(C)C 25351286 DZLSYXXKKVWQKJ-GFCCVEGCSA-N 293.392 2.336 30 40 CEEB C=C(Cl)CN1CCC[C@@H](CNC(=O)C(C)C)C1 69491387 XLRMXHGCNPEOTN-LBPRGKRZSA-N 258.793 2.223 30 40 CEEB N#Cc1ccc(OCC(=O)C2CCOCC2)cc1F 92263653 XUDOFYKPQSDZDP-UHFFFAOYSA-N 263.268 2.072 30 40 CEEB C=C(Cl)COC(=O)c1csc(-c2cnn(C)c2)n1 95953039 BBIDSVULTXUXSE-UHFFFAOYSA-N 283.740 2.453 30 40 CEEB COc1cccc(-n2c(N)c(C#N)c3ccccc3c2=O)c1 89471410 NDFHJRUALCPWNC-UHFFFAOYSA-N 291.310 2.453 30 40 CEEB COc1cc(C(C)=O)ccc1[S@](=O)CCCC#N 123549166 JJJXAFFZVQKANW-SFHVURJKSA-N 265.334 2.309 30 40 CEEB N#Cc1cccc(Cl)c1N1CCC[C@H](OCCO)C1 78262634 AOTBKSYFEQWBLX-LBPRGKRZSA-N 280.755 2.189 30 40 CEEB N#Cc1cccc(CN2CCC[C@H]2Cn2ccnc2)c1 95964205 PEDGPDQQZHBDDZ-INIZCTEOSA-N 266.348 2.419 30 40 CEEB Nc1cc(N)c(/C=N/Nc2ccccc2)cc1C=O 4235290 OLBTZHWNRLHWJK-CAOOACKPSA-N 254.293 2.110 30 40 CEEB N#Cc1ccnc(OCC2CCN(c3cnccn3)CC2)c1 1888913550 FOLXIEKFHHPMDV-UHFFFAOYSA-N 295.346 2.039 30 40 CEEB C#Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)N(C)C)C2)c1 40088476 TXHZLQQOOABMKX-CQSZACIVSA-N 299.374 2.000 30 40 CEEB COc1ccc(/C(=N\N)C2C(=O)c3ccccc3C2=O)cc1 100338113 GIBSJGBXFXOGKP-XDJHFCHBSA-N 294.310 2.053 30 40 CEEB CC(=O)/C=C1\N(C)c2cc([N+](=O)[O-])c(N)cc2C1(C)C 101400880 BABMZSNGVZHFAZ-ACAGNQJTSA-N 275.308 2.377 30 40 CEEB Cc1ccc(O)c(NN=C2C(=O)CC(C)(C)CC2=O)c1 358137 VMZCIMCIGRPJHS-UHFFFAOYSA-N 274.320 2.427 30 40 CEEB Cc1nnc(NC[C@@H](CO)Cc2ccccc2)c(C#N)c1C 42103549 OPGGOEPESZGXDY-HNNXBMFYSA-N 296.374 2.228 30 40 CEEB N#Cc1ccsc1NC(=O)[C@H]1Cc2ccccc2C(=O)O1 23122055 PVVUMDBWAFEXRU-GFCCVEGCSA-N 298.323 2.340 30 40 CEEB N#Cc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1 24990388 DUDYDIAERFVBMA-UHFFFAOYSA-N 293.282 2.141 30 40 CEEB Cc1ccc(NC(=O)[C@H](C)[n+]2ccccc2)cc1[N+](=O)[O-] 3152759 YQOPFILXEFXBQU-LBPRGKRZSA-O 286.311 2.390 30 40 CEEB C[C@H]1CCC[C@]1(C#N)NC(=O)c1ccc(-n2cnnc2)cc1 96004691 GNJPARCWXCVFJZ-BLLLJJGKSA-N 295.346 2.079 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1cccc2nsnc12 36316798 PAIKSNIOXVOOPM-UHFFFAOYSA-N 297.405 2.278 30 40 CEEB C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(N(C)C)cc1 20503767 WIPOCTSTWMKWRZ-JENIJYKNSA-N 297.446 2.186 30 40 CEEB biogenic,in-vitro C=CCN1C(=O)CC[C@]12CCCN(C[C@H]1CCOC1)CC2 107225326 HACDIRBCFJOWBD-WBVHZDCISA-N 292.423 2.056 30 40 CEEB NC(N)=Nc1ccc(Oc2ccccc2)cc1[N+](=O)[O-] 24718264 QTRDXLXWXVWEHI-UHFFFAOYSA-N 272.264 2.292 30 40 CEEB C=CCNC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1 7260070 SJEYKGXBZLIAKM-MRVPVSSYSA-N 294.405 2.316 30 40 CEEB C[C@@H](C#N)OC(=O)[C@@H]1COc2ccc(Cl)cc2C1 7546273 HWLAHLWRUSSUHS-WPRPVWTQSA-N 265.696 2.346 30 40 CEEB CC[C@@H](C)N(C)CCNC(=O)Nc1cccc(C#N)c1 69394518 MKOUCIYADNFYNE-GFCCVEGCSA-N 274.368 2.410 30 40 CEEB C[C@@H](CC#N)N(C)C(=O)[C@@H](C)NC(=O)CC1CCCCC1 69812274 VCZUIGYEPCKEGQ-QWHCGFSZSA-N 293.411 2.222 30 40 CEEB N#Cc1c(F)cccc1NCCc1nnc2n1CCCC2 97108409 VTMMWROTZNHJIF-UHFFFAOYSA-N 285.326 2.280 30 40 CEEB CCC[C@H](C)S(=O)(=O)/N=C(\O)c1ccncc1CC 97113082 OUYGHLBHJHBOLW-JTQLQIEISA-N 284.381 2.467 30 40 CEEB C=C(C)CNC(=S)N/N=C\c1ccc(OC)cc1 30738768 VFEKIVRECLOEES-DHDCSXOGSA-N 263.366 2.069 30 40 CEEB C#CCOc1cc(Cl)c(C(=O)O)cc1OCC 225284946 PGEKIXPLOQGYNC-UHFFFAOYSA-N 254.669 2.449 30 40 CEEB Cn1nccc1C(=O)/C=C/c1ccc2nccnc2c1 46085346 BWKUBODRXKAVOD-HWKANZROSA-N 264.288 2.259 30 40 CEEB C[C@H](CN1CC(O)(CC#N)C1)c1cccc(Cl)c1 191919126 QIYBUHFZEJPYGB-LLVKDONJSA-N 264.756 2.404 30 40 CEEB CCS(=O)(=O)[C@H](C)/C(=N/O)c1cccc(Cl)c1 96524514 FCKKGIGQXCOIGG-KXVPCBDSSA-N 275.757 2.342 30 40 CEEB N#Cc1cccnc1N1CCC[C@H](COc2ncccn2)C1 1776000893 OQPOQVXBSMFXQY-ZDUSSCGKSA-N 295.346 2.039 30 40 CEEB CCOC(=O)CC(=O)CC1=C(O)CC(C)(C)CC1=O 5178106 GELLIOOYKZXWGO-UHFFFAOYSA-N 268.309 2.100 30 40 CEEB N#Cc1ccc(NC(=O)NC[C@H](O)c2ccccc2)cc1 35200062 YKMQAHLRVLVPAW-HNNXBMFYSA-N 281.315 2.413 30 40 CEEB CC/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccccc1 20754155 ZOILTQMUBLPZCY-SFQUDFHCSA-N 256.309 2.305 30 40 CEEB CN(C)c1ccc(NC(=O)c2ccc(C#N)cc2)cn1 22396565 LYTPAYGQLRVEPT-UHFFFAOYSA-N 266.304 2.272 30 40 CEEB COc1cccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccco2)c1 4901608 BVZXGSFZQMYVJO-CYBMUJFWSA-N 299.282 2.154 30 40 CEEB N#Cc1c(-c2cc(F)cc(F)c2)nc2n(c1=O)CCS2 8215661 XEFQRRKFNUNOSG-UHFFFAOYSA-N 291.282 2.166 30 40 CEEB Cn1ncc(N/N=C(\Cl)c2ccccc2)c(Cl)c1=O 4668645 CQCOWMFFDCPSID-BOPFTXTBSA-N 297.145 2.446 30 40 CEEB CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2C)S1 4695871 RLDLCMFOAIPJMR-XFFZJAGNSA-N 260.318 2.101 30 40 CEEB C=C(Br)CNC(=O)c1cccnc1OCC 68934524 IYBWAOICIAWTDW-UHFFFAOYSA-N 285.141 2.119 30 40 CEEB CC[C@@H](C#N)NC(=O)CCCOCCc1ccccc1 69485540 UWUCYKNMGIMWPM-HNNXBMFYSA-N 274.364 2.444 30 40 CEEB C=CCN(CC=C)C(=O)N[C@H]1CCN(c2ccccc2)C1=O 69476114 OTDZUWWYSHHILI-HNNXBMFYSA-N 299.374 2.176 30 40 CEEB COc1cc(C#N)ccc1OCCn1c(C)csc1=O 9154176 HPOKCHVZORCOJQ-UHFFFAOYSA-N 290.344 2.178 30 40 CEEB C#CCNC(=O)[C@H](C)S[C@H](C)c1nc(CCCC)no1 89954876 YRVYFVIVQHMGJJ-WDEREUQCSA-N 295.408 2.344 30 40 CEEB N#CCc1cccc(C(=O)OCCOc2cccnc2)c1 96442244 FRPHIAVAUQEDMZ-UHFFFAOYSA-N 282.299 2.383 30 40 CEEB N#Cc1nccnc1N1CCO[C@@H](CCc2ccccc2)C1 97373785 RVNJMZSMPJBKCN-HNNXBMFYSA-N 294.358 2.186 30 40 CEEB N#Cc1ccc(N=c2[nH]c([C@@H]3CCCCN3)cs2)cn1 585291104 KFCSBQRJNRWBEB-LBPRGKRZSA-N 285.376 2.390 30 40 CEEB C=CCNC(=O)N1CC[C@@H](c2ccc(OC)cc2)C1 38566760 KCNWTMPOCUIGTO-CYBMUJFWSA-N 260.337 2.380 30 40 CEEB N#Cc1ccc(Cn2nc(-c3ccoc3)oc2=O)cc1 13565814 JXFHRBAMVOLMBI-UHFFFAOYSA-N 267.244 2.016 30 40 CEEB O=[S@]1OC[C@@H](COc2cccc3ccccc23)O1 4903613 HSQKZKRBNJUMTE-ADLMAVQZSA-N 264.302 2.213 30 40 CEEB O=C1CSC(=S)N1/N=C\c1c[nH]c2ccccc12 109474287 RFGQQPKNBPAASG-NSIKDUERSA-N 275.358 2.362 30 40 CEEB CCN(CC)[C@H](C)CNc1nnc(C)c(C)c1C#N 29621727 LUGORDANSGFLHQ-SNVBAGLBSA-N 261.373 2.107 30 40 CEEB N#Cc1cc(F)ccc1NCC1(CCO)CCOCC1 74771821 JNAPJQHFWIQBFT-UHFFFAOYSA-N 278.327 2.288 30 40 CEEB C=CCOc1ccc(C(=O)NC2=NCCS2)cc1OC 9114286 CQNPUGKJAZHRDE-UHFFFAOYSA-N 292.360 2.093 30 40 CEEB C[C@H]1CCC[C@@H](C)N1C1=NC(=O)[C@H](C#N)C2(CCCC2)N1 37100537 BTARFYRKQWUTDE-XQQFMLRXSA-N 288.395 2.188 30 40 CEEB CN(C)Cc1nc2c(o1)CN(Cc1cccc(C#N)c1)C2 96260252 OSTVKDBBBRJJAM-UHFFFAOYSA-N 282.347 2.124 30 40 CEEB CC(C)CCC(=O)NCC(=O)N[C@]1(C#N)CCC[C@@H](C)C1 96408490 MKTCLGPVWKIXNP-CZUORRHYSA-N 293.411 2.127 30 40 CEEB C=CCNC(=S)N/N=C/c1cc2c(cc1Cl)OCO2 5830699 CPOFZAJDRAUIFY-GIDUJCDVSA-N 297.767 2.053 30 40 CEEB C/C(CCC(=O)O)=N\Nc1ccc(C(=O)O)cc1 16968848 XIOOXVJWYYRFAM-MDWZMJQESA-N 250.254 2.037 30 40 CEEB CC(C)(C)OC(=O)N[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1 157195854 BUZDEDNRBJZCRP-CHWSQXEVSA-N 292.383 2.029 30 40 CEEB COc1cccc(-c2cc3c(=O)n(CCC#N)ccn3n2)c1 1888970079 XGGMNWQNNYPHFO-UHFFFAOYSA-N 294.314 2.085 30 40 CEEB N#Cc1cccc(N2CC(n3cnc4ccccc43)C2)n1 1775974265 VVPOJKXNYSNECA-UHFFFAOYSA-N 275.315 2.364 30 40 CEEB COc1ncccc1NC(=O)c1cccc(C#N)c1 32937054 BOFHRTOZPWHDBW-UHFFFAOYSA-N 253.261 2.214 30 40 CEEB C=C(C)CN(CC)S(=O)(=O)c1ccc(C#N)cc1 22453674 SGVFGRDYHIAEMY-UHFFFAOYSA-N 264.350 2.145 30 40 CEEB C#Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1 1048549 OYTGIQNWDDYRHS-UHFFFAOYSA-N 256.217 2.421 30 40 CEEB N#C[C@@]1(NC(=O)c2cc3ccccn3c2)CCSC1 78964593 YWFONQNREGTKLZ-AWEZNQCLSA-N 271.345 2.068 30 40 CEEB C[C@H]1NOC(=O)[C@H]1/N=N\c1ccccc1Br 104287998 IWOPRWHVJRLWBC-MVKFKNQPSA-N 284.113 2.351 30 40 CEEB C#CCNC(=O)CN(Cc1sccc1C)C(C)C 49001554 BWAXXZFRNMMIEF-UHFFFAOYSA-N 264.394 2.016 30 40 CEEB C[C@H](c1cccnc1)N1CCN(CCCC#N)CC1 84661118 QVOAYUHKBNNLEN-CQSZACIVSA-N 258.369 2.064 30 40 CEEB Cc1n[nH]c(N/N=C/c2cccc(Cl)c2Cl)nc1=O 15015593 AGTYDLLPLBBVBM-LHHJGKSTSA-N 298.133 2.226 30 40 CEEB C=C(Cl)CN(CC(N)=O)[C@H]1CCc2ccccc21 69583335 JIAHBGFAIXOIAV-ZDUSSCGKSA-N 264.756 2.214 30 40 CEEB CC(C)(C)[C@H](C#N)NC(=O)[C@H](O)c1ccccc1Cl 95979482 ZEWPVRKUSXTZIU-NWDGAFQWSA-N 280.755 2.428 30 40 CEEB N#CC1(NC(=O)/C(Cl)=C(/Cl)C(=O)O)CCCCC1 35572188 NGPBMSKASGMXOX-FPLPWBNLSA-N 291.134 2.103 30 40 CEEB CSc1ccc(OCCn2cnc(C#N)c2C#N)cc1 126185523 AEZGUEZAYIGDMU-UHFFFAOYSA-N 284.344 2.427 30 40 CEEB C[C@H]1[C@H]2C[C@@H]3C[C@H]4C[C@@H](C3)C[C@@]2(C4)OS1(=O)=O 217350839 XRDLIOJNINEUQK-NURVWSNCSA-N 256.367 2.320 30 40 CEEB Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)c(=O)c1C#N 212942254 KVTXPUYVXXBROD-UHFFFAOYSA-N 282.299 2.083 30 40 CEEB N#Cc1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 101506204 ZPJCMSBUSVXASU-OKILXGFUSA-N 266.300 2.009 30 40 CEEB CN(Cc1cnn(-c2ccccc2)n1)c1ccc(C#N)cn1 52186842 XWHHLXDWBJLXLA-UHFFFAOYSA-N 290.330 2.170 30 40 CEEB C=CCn1c(CNC(=O)OC(C)(C)C)n[nH]c1=S 161671 FTCUGLKYNJDLTP-UHFFFAOYSA-N 270.358 2.151 30 40 CEEB O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccs1 100230046 OECXUCUSQUVKMW-RTHSYRCCSA-N 298.367 2.135 30 40 CEEB N#CC1(C(=O)N2CCN(c3ccccc3)CC2)CCCC1 26456344 RIFKIVFCDNLWCZ-UHFFFAOYSA-N 283.375 2.419 30 40 CEEB N#Cc1cccnc1N[C@H]1CCO[C@@]2(CCSC2)C1 95426396 KHQWNNHJJPLRNL-JSGCOSHPSA-N 275.377 2.420 30 40 CEEB Cc1n[nH]c(C)c1[C@@H]1COCCN1Cc1ccc(C#N)cc1 95980490 HTSJWONLEWXNBQ-INIZCTEOSA-N 296.374 2.472 30 40 CEEB CCCCCCCNC(=O)C(=O)NC1CCCC1 408707621 PGMCVYLBKWKHES-UHFFFAOYSA-N 254.374 2.132 30 40 CEEB Cc1ccsc1/C=N\N1C(=O)CSC1=S 32149438 XIZJIOUILWDCFG-WMZJFQQLSA-N 256.377 2.251 30 40 CEEB O=C(NO)c1ccnc2c(Br)cccc12 217596612 LXLNWAZZKOOZLO-UHFFFAOYSA-N 267.082 2.116 30 40 CEEB C=CCNC(=O)C(=O)Nc1ccccc1C(C)(C)C 42646517 NBOYSABTMJDHTO-UHFFFAOYSA-N 260.337 2.225 30 40 CEEB C=CCn1nc(Cc2ccc(C)cc2)c(C#N)c1N 225837006 XITZVXKPNDOSMK-UHFFFAOYSA-N 252.321 2.422 30 40 CEEB C=CCNC(=O)CCn1ncc2ccc(Cl)cc21 96182005 NAZVRPCEFNNTSP-UHFFFAOYSA-N 263.728 2.382 30 40 CEEB N#Cc1cccc(Cl)c1N1CCC[C@@H](OCCO)C1 78262635 AOTBKSYFEQWBLX-GFCCVEGCSA-N 280.755 2.189 30 40 CEEB CC1=C(C)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O 82095463 FBAAISUPDBJYDO-UHFFFAOYSA-N 250.294 2.292 30 40 CEEB Cc1nc(CNC(=O)c2ccc(C#N)cc2)cs1 42118132 UUBRSJQSVOJYRS-UHFFFAOYSA-N 257.318 2.253 30 40 CEEB N#Cc1ccc(CNCc2cccc(CO)c2)cc1 78553963 ZQJGJSZHBGQDFG-UHFFFAOYSA-N 252.317 2.340 30 40 CEEB CC1(C)OB(c2ccc(C=O)c(Cl)c2)OC1(C)C 217988518 ZFMDSLNRXFTCOA-UHFFFAOYSA-N 266.533 2.452 30 40 CEEB CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)n1 1548917556 DPEJEJICXYHSTM-UHFFFAOYSA-N 290.094 2.221 30 40 CEEB C[C@@H]1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1 13660153 AVIRMQMUBGNCKS-DFVUYQKZSA-N 290.315 2.495 30 40 CEEB biogenic,in-vitro N#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2N 19169509 DJHOEOZXGCGNIG-ZQDZILKHSA-N 258.369 2.471 30 40 CEEB CN/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1 4180739 RVDLGXRGJYNQKX-XNTDXEJSSA-N 262.313 2.138 30 40 CEEB CC(=O)C1=C(NCCc2nc3ccccc3[nH]2)CCCC1=O 100168084 TZHHQUIOLMZCJX-UHFFFAOYSA-N 297.358 2.291 30 40 CEEB O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc(O)cc2O)c1 20436410 ITHFIZLJDUNPPK-VGOFMYFVSA-N 274.232 2.462 30 40 CEEB C#CCCCCNC(=O)[C@@H](C)N1[C@@H](C)CC[C@H]1C 108104498 WTRYTKPRKBFTPW-HZSPNIEDSA-N 250.386 2.167 30 40 CEEB Cc1cc(NC(=O)c2ccc(N=[N+]=[N-])nc2)nn1C 108512792 VBXQUAIMTFDYSG-UHFFFAOYSA-N 257.257 2.318 30 40 CEEB C=CCO[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccn1)CCO2 107720709 RCFMMZXBROSYBE-OAGGEKHMSA-N 274.364 2.016 30 40 CEEB Cc1c(/N=N/c2ccccc2)c(O)n(CCO)c(=O)c1C#N 108423577 LDMAUIMAXWDJEZ-ISLYRVAYSA-N 298.302 2.142 30 40 CEEB C#CCOc1cccc(NC(=O)N[C@H](CC)COC)c1 96415958 BKMHRSQVQRZNJF-GFCCVEGCSA-N 276.336 2.245 30 40 CEEB CC(C)[C@@](C)(C#N)NC(=O)CN1CCc2ccccc21 6982726 LQUJDJLELNCBQJ-MRXNPFEDSA-N 271.364 2.104 30 40 CEEB C#CCCCCC(=O)N1CC(Oc2ccc(C#N)cc2)C1 130275567 UYHFYUUNXJWZEZ-UHFFFAOYSA-N 282.343 2.341 30 40 CEEB CCOC(=O)Cc1csc(S[C@@H](C)C#N)n1 7784338 OTOIQAYNZXKATB-ZETCQYMHSA-N 256.352 2.253 30 40 CEEB CCCSc1nc(N)c(C#N)c(C(C)=O)c1C#N 78549546 HVBMDYMYLRWVJX-UHFFFAOYSA-N 260.322 2.112 30 40 CEEB CCOC(=O)[C@@H](C(C)=O)[C@H](c1ccccc1)C(C#N)C#N 3087975 DWGAYAWCMRJTPV-LSDHHAIUSA-N 284.315 2.202 30 40 CEEB c1ccc2cc(OC[C@H]3CO3)c(OC[C@@H]3CO3)cc2c1 17126769 MPYZUNNAXVBHDC-OKILXGFUSA-N 272.300 2.395 30 40 CEEB