smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CC1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 4306785 JREINQQZJXXSKO-UHFFFAOYSA-N 344.249 3.262 30 30 EGEC COC(=O)Cn1ncc2ccc(Oc3ccc(F)cc3C#N)cc21 575449241 OJEDNVKEMVAUEJ-UHFFFAOYSA-N 325.299 3.012 30 30 EGEC in-vitro CC(C)(C)OC(=O)N1CCC(CNCc2ccc(C#N)cc2)CC1 101598511 JXWXXMWUCFXCSG-UHFFFAOYSA-N 329.444 3.295 30 30 EGEC Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)cc1Cl 141893 XWTQXUDZFWWBQK-VOTSOKGWSA-N 325.199 3.141 30 30 EGEC N/C(=N\OC(=O)c1cccs1)c1cc(Cl)c(N)c(Cl)c1 4390432 KTJIHGYWUPHHRT-UHFFFAOYSA-N 330.196 3.114 30 30 EGEC CCNC(=O)ON=C(C)c1ncc(C(F)(F)F)cc1N1CCCC1 254372034 NBVMPALYSXUHDW-UHFFFAOYSA-N 344.337 3.171 30 30 EGEC C=CCSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1 4394929 HVIUOAOMIBPZJN-UHFFFAOYSA-N 339.420 3.418 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@H]1CC[C@@H]2O 2265351981 WEWVYINRZGBTMV-TXXARPLJSA-N 348.483 3.264 30 30 EGEC C=Cc1ccc2c(=C(C#N)C#N)c3ccccc3c(=C(C#N)C#N)c2c1 263618399 SUTLXPZYDBOIRV-UHFFFAOYSA-N 330.350 3.032 30 30 EGEC in-vitro CCOC(=O)C(=CNc1ccccc1SCCC#N)C(=O)OCC 2160878 JTLNWOXHFWIPAK-UHFFFAOYSA-N 348.424 3.114 30 30 EGEC O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 4300638 LRYRYZJWWJUNEE-XDJHFCHBSA-N 331.303 3.415 30 30 EGEC Cc1cc(C)cc(O[C@@H](C)c2ccnc3nc(N=CN(C)C)nn23)c1 254710088 HISMRUWQMRIUPQ-AWEZNQCLSA-N 338.415 3.103 30 30 EGEC Fc1cc(F)cc(/C=N/CCNc2nccc(C(F)(F)F)n2)c1 3467498 YRPRHCIZVIASAY-DNTJNYDQSA-N 330.260 3.305 30 30 EGEC CN(CCOC(=O)c1c(F)cccc1Cl)c1ccc(C#N)cn1 20230173 KZYMSWFEWJCDRX-UHFFFAOYSA-N 333.750 3.039 30 30 EGEC CCn1c(O)c(/N=N/c2ccccc2[N+](=O)[O-])c(C)c(C#N)c1=O 6995965 PIXVCSDTGBDWNM-ISLYRVAYSA-N 327.300 3.078 30 30 EGEC COC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1 123525 AZOWHXIJIBOADP-UHFFFAOYSA-N 328.393 3.220 30 30 EGEC CSc1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12 20458724 JLDAOQVPULGVSQ-UHFFFAOYSA-N 340.433 3.285 30 30 EGEC O=C(O)c1ccc2c(c1)C(=O)/C(=C1\Nc3ccccc3C=C1O)C2=O 136852470 KJLDFXSDPYFIHO-NXVVXOECSA-N 333.299 3.043 30 30 EGEC CN(C)/C=N/c1nnc(SCC(=O)c2ccc(Cl)cc2)s1 4324570 VUIHBQXFTGTDHI-OVCLIPMQSA-N 340.861 3.388 30 30 EGEC Cc1noc(C(F)(F)F)c1C(=O)O/N=C(\N)c1ccc(Cl)cc1 4390030 GFLVKPSUBRZGOA-UHFFFAOYSA-N 347.680 3.133 30 30 EGEC C=C(C)C(=O)OC[C@H](O)CNc1ccc(Nc2ccccc2)cc1 113119566 JYSSGQITKNFRQE-GOSISDBHSA-N 326.396 3.322 30 30 EGEC COc1ccc(-c2nc(C)c(C(=O)C=CN(C)C)s2)cc1OC 2265272010 DBOLESYBRJSSFK-UHFFFAOYSA-N 332.425 3.394 30 30 EGEC O=C1CS/C(=N\N=C\c2ccccc2O)N1c1cccc(F)c1 13468335 ZIOYKMWSNZQDOK-RQBLTKDGSA-N 329.356 3.001 30 30 EGEC CCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328091 DLBQFLWCDFTEQG-HNNXBMFYSA-N 344.363 3.081 30 30 EGEC biogenic,in-vitro CC(C)(C)C(=O)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O 3134021 CTCRZPXREJLTQO-OMCISZLKSA-N 348.255 3.070 30 30 EGEC CC(=O)O[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@H]12 253497891 NCBJBWZNGJCNQP-JEIKXUOUSA-N 330.424 3.383 30 30 EGEC COc1ccc(N2CCN(c3ccc(C(C)=NO)s3)CC2)cc1 254524645 NLHZLOBBRBXGLF-UHFFFAOYSA-N 331.441 3.282 30 30 EGEC Cc1nc(/C(N)=N/OC(=O)Nc2cccc(C(F)(F)F)c2)cs1 4394481 WCYBNIFSQSHVKO-UHFFFAOYSA-N 344.318 3.339 30 30 EGEC O=C1CSC(=S)N1N=CC(Cl)=Cc1ccc([N+](=O)[O-])cc1 2265279854 YTRNRQYDRKBIJX-UHFFFAOYSA-N 341.801 3.021 30 30 EGEC O=[N+]([O-])c1cccnc1NN=C(C=C(O)C(F)(F)F)C(F)(F)F 2265270028 ZKBGZIMZOMTREY-UHFFFAOYSA-N 344.171 3.324 30 30 EGEC COC(=O)c1noc(C)c1/C(C)=N/OC(=O)c1ccc(Cl)cc1 4394553 JXQNZPIBXKRHPS-CAOOACKPSA-N 336.731 3.004 30 30 EGEC COc1cccc2c1C[C@@H](OS(=O)(=O)c1ccc(C)cc1)CC2 136900665 NQOBDNDHZZOMJF-HNNXBMFYSA-N 332.421 3.266 30 30 EGEC Cc1nc(/C(N)=N/OC(=O)c2cccc(Cl)c2)c(C(F)(F)F)o1 13658854 FEYAYFUGSRBYHD-UHFFFAOYSA-N 347.680 3.133 30 30 EGEC C/C=C(/C)C(=O)O[C@]1(C)C(=O)O[C@H]2C3=C(C)C(=O)C=C[C@@]3(C)CC[C@H]21 85889278 SSCJYULVYLIUJD-QCEUSQBASA-N 344.407 3.052 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@H]1CC[C@@H]2O 2265351982 WEWVYINRZGBTMV-VIIGGNHZSA-N 348.483 3.264 30 30 EGEC COc1cc(C=NO)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 254796140 YNRQMMJCNDHBTJ-UHFFFAOYSA-N 342.395 3.446 30 30 EGEC Cc1ccc(/C(N)=N/OC(=O)c2ccc(C#Cc3ccccc3)o2)cc1 4363327 WVTIHKXETXTOLL-UHFFFAOYSA-N 344.370 3.465 30 30 EGEC CC1(C)OB(c2cnn(Cc3cc(Cl)ccc3F)c2)OC1(C)C 675045556 PNENCLDOOKIGIU-UHFFFAOYSA-N 336.603 3.023 30 30 EGEC C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC21OCCO1 2265351314 CRKHVLRITBBEHG-ROVXPIGLSA-N 348.483 3.264 30 30 EGEC CCOc1nc(N)c(C#N)c(-c2ccc(C(F)(F)F)cc2)c1C#N 20421413 WJXARYHQKINFBI-UHFFFAOYSA-N 332.285 3.492 30 30 EGEC Cc1cc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)nn1C(C)(C)C 4394897 OJWGQNDRJNIVII-UHFFFAOYSA-N 334.807 3.077 30 30 EGEC Cc1ccc(NC(=S)[C@H](C#N)C(=O)N2CCC(C)CC2)c(C)c1 143796 QQEXNSMTAVNNKJ-HNNXBMFYSA-N 329.469 3.441 30 30 EGEC CON=C1C[C@@H](C)Cc2c1c(-c1cccc(OC)c1OC)nn2C 1082838551 TZLYNSLRPHUOOK-LLVKDONJSA-N 329.400 3.037 30 30 EGEC C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O 4382581 FPZTUGCFLQJPJB-NAMZLKJSSA-N 334.401 3.047 30 30 EGEC CCOC(=O)C(=NNc1ccc(-c2ccccc2)cc1)C(=O)OCC 223644692 ZTIKFGOFYAUMGN-UHFFFAOYSA-N 340.379 3.248 30 30 EGEC CCCCCCCC[C@@H]1COCCOCCOCCOCCO1 111891238 SPXNAQKEKSAVLD-GOSISDBHSA-N 332.481 3.202 30 30 EGEC CCOC(=O)C1=C(C)N=C(N=CN(C)C)S[C@H]1c1ccccc1 254483435 DIQRXWJXPKXJSU-HNNXBMFYSA-N 331.441 3.258 30 30 EGEC CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)CCO3)cc1 4324329 GCILUGZJKCKYNH-UHFFFAOYSA-N 338.407 3.396 30 30 EGEC C/C(Cn1c(=O)oc2ccccc21)=N\OC(=O)Nc1ccccc1 4710042 NEZIXHVKDLLWKN-XDHOZWIPSA-N 325.324 3.219 30 30 EGEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1c[nH]c2ccccc12 19834782 WTMPYVQGFNLOSZ-GOSISDBHSA-N 336.391 3.309 30 30 EGEC N#Cc1sccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 82758 ZFEXSNDWGAFWIK-UHFFFAOYSA-N 332.328 3.439 30 30 EGEC CN(C)C=Nc1ncc(C(=O)c2sccc2Br)s1 98023404 SHWLUHKMLKYSIN-UHFFFAOYSA-N 344.259 3.420 30 30 EGEC COC(=O)c1sc2ccc([N+](=O)[O-])cc2c1N=NC(C#N)C#N 1080666223 TZLQIMUAEMNZJS-UHFFFAOYSA-N 329.297 3.096 30 30 EGEC Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1 172577 DEYIFUQOYUCCGQ-QNGOZBTKSA-N 341.802 3.314 30 30 EGEC CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccc(Cl)c(Cl)c1 13658834 RLEBEVJEAIPLGV-UHFFFAOYSA-N 347.198 3.012 30 30 EGEC CCOC(=O)c1nn(-c2ccc(C(C)(C)C)cc2)c(=N)c(C#N)c1C 132087 IMMMXXBUUMBRFT-UHFFFAOYSA-N 338.411 3.006 30 30 EGEC N/C(=N\OC(=O)CCOc1ccc(F)cc1)c1ccc(Cl)cc1 4389584 YRKOZNXGWBAZLD-UHFFFAOYSA-N 336.750 3.112 30 30 EGEC CS/C(=N\C(=O)c1c(Cl)cccc1Cl)N1CCOCC1 4693460 FQGBYOZAJYGNMN-SSZFMOIBSA-N 333.240 3.185 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CC[C@H]2O 2265351975 WEWVYINRZGBTMV-KHKPSRGWSA-N 348.483 3.264 30 30 EGEC O=C(O)c1ccccc1SC/C(=N\O)c1cccc([N+](=O)[O-])c1 4323945 NRFSGCLPVPUELW-DTQAZKPQSA-N 332.337 3.264 30 30 EGEC CN(C)/C=C/C(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1 125946 LAMXFJJORDIKCB-VOTSOKGWSA-N 329.347 3.425 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45C[C@@H](O)CC[C@@]35C)[C@@H]1CCC21OCCO1 2265351313 CRKHVLRITBBEHG-MYDRVZFISA-N 348.483 3.264 30 30 EGEC CCCOc1ccc(N/C(=N\C(=O)OC)SC)c([N+](=O)[O-])c1 60000503 ZHKDYHGKTYELQD-UHFFFAOYSA-N 327.362 3.281 30 30 EGEC CC(C)=CCC(=O)[C@]1(O)C(O)=C(C(=O)C(C)C)C(=O)[C@H]1CC=C(C)C 5114367 KKXFYHZSOIALRM-VLIAUNLRSA-N 348.439 3.235 30 30 EGEC biogenic,in-vitro CCOC(=O)COc1nc(-c2ccco2)cc(-c2ccco2)c1C#N 159094 GKHZPDMBUPZYJE-UHFFFAOYSA-N 338.319 3.415 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CC[C@H]2O 2265351974 WEWVYINRZGBTMV-GJJWABFZSA-N 348.483 3.264 30 30 EGEC CC(=O)/C=C(/NCCN/C(=C/C(C)=O)c1ccccc1)c1ccccc1 4301754 LXBQYLOHQJTPRY-YHARCJFQSA-N 348.446 3.426 30 30 EGEC CON=C1c2ccccc2-c2n[nH]c(-c3ccc(OC)c(OC)c3)c21 607701650 WUDHUMMKFFHXSC-UHFFFAOYSA-N 335.363 3.473 30 30 EGEC CCOC(=O)c1cc(/C(C)=N/OC(=O)c2ccc(Cl)cc2)on1 123667 FDFURSKYOVHLLH-RQZCQDPDSA-N 336.731 3.086 30 30 EGEC C=CCn1c(CSc2nnc(-c3ccccc3)n2C)n[nH]c1=S 13658631 JJMOLQKDUDIOHL-UHFFFAOYSA-N 344.469 3.214 30 30 EGEC COc1ccc2c(c1)/C(=N\OS(=O)(=O)c1ccc(C)cc1)CCC2 32288137 JYVZHEYOQGNVJZ-HNENSFHCSA-N 345.420 3.450 30 30 EGEC in-vitro COc1ccccc1C(=O)O/N=C(\N)c1cccc(C(F)(F)F)c1 6298345 UTYAKBKJKAYIOZ-UHFFFAOYSA-N 338.285 3.191 30 30 EGEC Cc1cc(C)c(C#N)c(SC[C@@H](O)c2cccc([N+](=O)[O-])c2)n1 146090 ARUKNEAOFLFZIG-OAHLLOKOSA-N 329.381 3.304 30 30 EGEC CC1(C)C=Cc2cc(/C(N)=N/OC(=O)c3cccs3)ccc2O1 4362145 GKGLVDIPXSTQMS-UHFFFAOYSA-N 328.393 3.410 30 30 EGEC Cc1ccc(/C=N/OC(=O)c2c(C)noc2-c2snnc2C)cc1 122467 OMUXQKNMXPNYDU-CAOOACKPSA-N 342.380 3.309 30 30 EGEC COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1c[nH]c2ccccc12 19834784 WTMPYVQGFNLOSZ-SFHVURJKSA-N 336.391 3.309 30 30 EGEC O=C(C=CN1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)F 2265272011 DJIVMJNPYCLHPC-UHFFFAOYSA-N 348.315 3.085 30 30 EGEC CC#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 219283802 PVYRHLYBXKFNPL-LJQANCHMSA-N 349.386 3.392 30 30 EGEC C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC21OCCO1 2265351312 CRKHVLRITBBEHG-JTPNSUKHSA-N 348.483 3.264 30 30 EGEC N#C[C@H](C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1 143826 ZKJGUHMMHVDPOE-LBPRGKRZSA-N 341.358 3.207 30 30 EGEC C[C@]12CC=C3[C@@H](CC[C@]45CC6(CC[C@]34O5)OCCO6)[C@H]1CCC2=O 96030320 BAMMJXIMVWLRCU-BNHYCTBLSA-N 330.424 3.147 30 30 EGEC in-vitro C[C@]12CC[C@@H]3[C@H](C[C@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@H]1CC[C@H]2O 2265351972 WEWVYINRZGBTMV-DCJYGIACSA-N 348.483 3.264 30 30 EGEC Cc1nc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(C(F)(F)F)o1 13658857 LVRJAAYFABGRLJ-UHFFFAOYSA-N 347.680 3.133 30 30 EGEC CN(C)C=NC(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1 254818208 JMXVXXYHXWIOOS-UHFFFAOYSA-N 325.412 3.273 30 30 EGEC N/C(=N\O)c1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 4394661 KMGSDAJKJIJZET-UHFFFAOYSA-N 345.708 3.427 30 30 EGEC CC(C)(C)NC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 13658776 QPYGTYKQZIZYMB-LICLKQGHSA-N 346.412 3.451 30 30 EGEC O=C(C/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F)C(F)(F)F 4390262 CSONMDYYQYQQAZ-UWVJOHFNSA-N 343.183 3.447 30 30 EGEC CCCCCCCCCC(=O)OC[C@@H](COC(C)=O)OC(C)=O 85480126 IFKLBBIPFXRVBR-MRXNPFEDSA-N 330.421 3.165 30 30 EGEC O=C1NCCC/C1=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4389940 LIVJFDYSFLGYEI-YVNNLAQVSA-N 339.239 3.402 30 30 EGEC CC1(C)OB(c2ccc(Oc3ccc(F)cc3F)nc2)OC1(C)C 200998437 XZPOHTCLAPXBLV-UHFFFAOYSA-N 333.143 3.451 30 30 EGEC CC(=O)NC(Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F 3138055 PIIGLFXUQHHNCM-UHFFFAOYSA-N 336.182 3.334 30 30 EGEC CS/C(=N\C#N)SCSc1nc(Br)ns1 4481167 CYYLJYVWWUREAB-WEVVVXLNSA-N 341.306 3.283 30 30 EGEC CON=C1C[C@H](C)Cc2c1c(-c1cccc(OC)c1OC)nn2C 1082838552 TZLYNSLRPHUOOK-NSHDSACASA-N 329.400 3.037 30 30 EGEC COC(=O)[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 22063082 IINHZOYCZYVJRR-IEYYFSCXSA-N 330.424 3.241 30 30 EGEC in-vitro CON=CC(=NNc1ccc(C)cc1)C(=O)c1ccc(OC)cc1 254698159 PNUFWUWWYIVHBO-UHFFFAOYSA-N 325.368 3.287 30 30 EGEC COc1ccc(-c2nn(C)c3c2C(=NO)c2ccccc2-3)cc1OC 1082839039 GPDBJJNTRIJWCH-UHFFFAOYSA-N 335.363 3.311 30 30 EGEC CC1=CC(=O)C(CCCCCCC2=CC(=O)C(C)=CC2=O)=CC1=O 95722609 HUDMRDLXUKQXLD-UHFFFAOYSA-N 326.392 3.376 30 30 EGEC CCOC(=O)C1=C(C)N=C(N=CN(C)C)S[C@@H]1c1ccccc1 254483436 DIQRXWJXPKXJSU-OAHLLOKOSA-N 331.441 3.258 30 30 EGEC CN(CCC#N)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 33885099 NOWAKQNCNDQCGV-UHFFFAOYSA-N 335.429 3.239 30 30 EGEC CCCCCCCCCCCC[C@@H](O)CN(CCO)CCC(=O)O 111887337 UNQIFGWGEAIJPF-GOSISDBHSA-N 345.524 3.427 30 30 EGEC CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])cn1 4306343 OKZNNWFGJDXWMM-UBKPWBPPSA-N 341.154 3.473 30 30 EGEC O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc1 4305353 SKTFXOYRLQSRAW-FZSIALSZSA-N 327.127 3.448 30 30 EGEC C=C[C@@H]1C[N@+]2([O-])CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 575229102 WVDIZKMXQMCCAA-XYUKBBDFSA-N 340.423 3.186 30 30 EGEC C=CC[C@@H]1C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)N=C1CCC 100314542 SVIWBBKAZYOHTD-ZDUSSCGKSA-N 340.832 3.219 30 30 EGEC Cn1cc(C(=O)O/N=C/c2c(F)cccc2Cl)c(C(F)(F)F)n1 81681 PTCVGXGYYJKXDX-PTXOJBNSSA-N 349.671 3.422 30 30 EGEC Cc1cc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)sn1 196316031 SVEFXBTZMGERJW-UHFFFAOYSA-N 344.245 3.003 30 30 EGEC O=C(CC=NOCc1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1F 263625786 OGXRBLASTOONML-UHFFFAOYSA-N 349.293 3.404 30 30 EGEC N#Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1 155052 AYEXBRXHYKZJEH-UHFFFAOYSA-N 341.436 3.349 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC21OCCO1 2265351308 CRKHVLRITBBEHG-FJEFMNTOSA-N 348.483 3.264 30 30 EGEC CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 215475830 ZJNCGYDEFAZZGK-WWMBZLLNSA-N 346.467 3.421 30 30 EGEC CON=C(CSc1cccc(OC)c1)c1sc2ncnn2c1C 254592964 HTWIWDIISAOMNE-UHFFFAOYSA-N 348.453 3.251 30 30 EGEC COc1ccc(OC/C(N)=N/C(=S)Nc2ccc(Cl)cc2)cc1 3129688 FZEWFJUILFVKJK-UHFFFAOYSA-N 349.843 3.482 30 30 EGEC COc1ccc(OC)c(/C=N/N=C(/S)NCCc2ccccc2)c1 171899 ASFBERBASNXFQG-DEDYPNTBSA-N 343.452 3.156 30 30 EGEC CON=Cc1c(Sc2ccccc2C(=O)OC)nc2sccn12 254824842 MMRJQCNTZJITNK-UHFFFAOYSA-N 347.421 3.314 30 30 EGEC CCOC(=O)c1nc(-c2ccccc2)sc1C(=O)/C=C/N(C)C 123782 ZBKIKUACIMABAO-ZHACJKMWSA-N 330.409 3.245 30 30 EGEC Cc1nn(C)c(N/N=C/c2c(Cl)cccc2Cl)c1[N+](=O)[O-] 4323983 OYWHEBCVQVMIOE-GIDUJCDVSA-N 328.159 3.390 30 30 EGEC COC(=O)c1scc(-c2ccc(OC)c(OC)c2)c1N=CN(C)C 1080680510 FLRVZRKVCUFCEQ-UHFFFAOYSA-N 348.424 3.440 30 30 EGEC CCO/C=C1\SC(=S)N(/N=C/c2cccc(Cl)c2)C1=O 4377093 LFRCKCLXQXUIAL-SLKZWFLNSA-N 326.830 3.412 30 30 EGEC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265352173 UKUUABXIPHZRPY-HJIBMGEESA-N 346.467 3.421 30 30 EGEC C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(-c2ccccc2)no1 4710139 JNATXHWFJRDHND-QGOAFFKASA-N 341.392 3.044 30 30 EGEC Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)NCc1ccco1 113197 VFHRHUFEMSIJBK-UBKPWBPPSA-N 344.223 3.290 30 30 EGEC Cc1ccc(C)n1-c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cn1 206060067 UWMGOEBUVSKMNS-UHFFFAOYSA-N 332.640 3.442 30 30 EGEC C=CCSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1 2158368 GWXHDUHPDQZDCM-UHFFFAOYSA-N 338.820 3.259 30 30 EGEC COc1ccc(/C(C)=N/OCc2cccc(C(=O)O)c2)cc1OC 4361978 OEQKKSKQPMTKJU-XDHOZWIPSA-N 329.352 3.343 30 30 EGEC COC(=O)c1sc(SC)c2c1CC(C)(C)C/C2=N\OC(C)=O 4349816 PVXKZDFNZXGJHJ-MHWRWJLKSA-N 341.454 3.496 30 30 EGEC C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3 66111580 KZDTWBJGGIIKEG-NQYOZRFVSA-N 332.440 3.334 30 30 EGEC O=C1C[C@H](N2CCN(c3ccccc3)CC2)C=C1Nc1ccccc1 129190 VISHHYYCIMOGJH-LJQANCHMSA-N 333.435 3.146 30 30 EGEC C=CCC(C(=O)N1CCc2ccccc21)C(=O)N1CCc2ccccc21 159705 ASFNEFBZAPYMIH-UHFFFAOYSA-N 346.430 3.357 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CC[C@@H]2O 2265351977 WEWVYINRZGBTMV-LSXIFNOKSA-N 348.483 3.264 30 30 EGEC C=CCSc1nnc(-c2ccc(Cl)cc2)n1CC(OC)OC 2142058 DVZHNMWMBDTZIF-UHFFFAOYSA-N 339.848 3.496 30 30 EGEC CN(C)c1ccc([C@@H]2CC(=O)C=C(NCCc3ccccn3)C2)cc1 19924688 ZHGDJOJHOFTWSZ-KRWDZBQOSA-N 335.451 3.310 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@H]1CC[C@H]2O 2265351976 WEWVYINRZGBTMV-KXWICSFBSA-N 348.483 3.264 30 30 EGEC Cc1cc(C)c(C#N)c(SC[C@H](O)c2cccc([N+](=O)[O-])c2)n1 146083 ARUKNEAOFLFZIG-HNNXBMFYSA-N 329.381 3.304 30 30 EGEC CN1c2ccccc2-c2c(C#N)sc(SCC#N)c2S1(=O)=O 36048350 QFLLXBBTQZEYSP-UHFFFAOYSA-N 347.446 3.041 30 30 EGEC COc1ccc(-c2nc(N(C)c3ccccc3)nc(O)c2C#N)cc1 173709 KWFCGULQINYSPW-UHFFFAOYSA-N 332.363 3.497 30 30 EGEC CC(C)(C)OC(=O)N[C@H](C#N)Cc1ccc(Br)cc1 72232891 WSQVRQIMOQVSJH-LBPRGKRZSA-N 325.206 3.408 30 30 EGEC CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 22046991 UKUUABXIPHZRPY-UKSDXMLSSA-N 346.467 3.421 30 30 EGEC in-vitro CC(C)=CCC(=O)[C@@]1(O)C(O)=C(C(=O)C(C)C)C(=O)[C@H]1CC=C(C)C 5114363 KKXFYHZSOIALRM-JLTOFOAXSA-N 348.439 3.235 30 30 EGEC biogenic,in-vitro Cc1cc(O)c(C=NNc2ncc(C(F)(F)F)cc2Cl)c(=O)o1 2265278889 RAQMTZYPCANKPN-UHFFFAOYSA-N 347.680 3.167 30 30 EGEC CN(C)C=NC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl 254441149 XOMXENCVTSTXAD-UHFFFAOYSA-N 344.724 3.275 30 30 EGEC Fc1ccc(N=C2NCCN2C(=S)Nc2ccc(F)cc2)cc1 4709628 RQRSYFMNLHMKLP-UHFFFAOYSA-N 332.379 3.255 30 30 EGEC Cn1c([N+](=O)[O-])cnc1/C=N/c1ccc(Oc2ccc(F)cc2)nc1 92970 XYEKNCNFJVUDAF-GIJQJNRQSA-N 341.302 3.405 30 30 EGEC CNC(=S)N/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 106160 HRANTAABDPBWHR-PTXOJBNSSA-N 329.269 3.152 30 30 EGEC O=S(=O)(N/N=C/c1cccs1)c1ccc(-c2ccccn2)s1 126133 NQLLICVDQBVFSB-MHWRWJLKSA-N 349.462 3.184 30 30 EGEC CC#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 143826465 PVYRHLYBXKFNPL-IBGZPJMESA-N 349.386 3.392 30 30 EGEC Cc1c(C(=O)/C=C/N(C)C)nnn1-c1cc(Cl)ccc1Cl 141927 CMHASYAZNJMXTE-VOTSOKGWSA-N 325.199 3.141 30 30 EGEC N/C(=N\OC(=O)C1CC1)c1ccc(OCc2ccc(Cl)cc2)cc1 4382623 KGLROPAFYVOXJE-UHFFFAOYSA-N 344.798 3.493 30 30 EGEC CN(C)C=C(C(=O)c1ncc(C(F)(F)F)cc1Cl)C(=O)C1CC1 2265276446 WVTCJAJTXSRTHY-UHFFFAOYSA-N 346.736 3.361 30 30 EGEC N#C[C@@H](C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1 143824 ZKJGUHMMHVDPOE-GFCCVEGCSA-N 341.358 3.207 30 30 EGEC Cc1ccc(NS(C)(=O)=O)cc1/N=C/c1ccc(N(C)C)cc1 67577 BZSLAAIYIAHVFE-LDADJPATSA-N 331.441 3.183 30 30 EGEC O=C1C=CC(=C2NC(c3ccncc3)=C(c3ccc(F)cc3)N2)C=C1 14951176 NJNKPVPFGLGHPA-UHFFFAOYSA-N 331.350 3.146 30 30 EGEC in-vivo COc1cc(C(=O)O/N=C(\C)c2ccc(F)cc2)cc(OC)c1OC 137539 NIELBJOJDQUFIF-RGVLZGJSSA-N 347.342 3.433 30 30 EGEC COc1ccc(-c2nn(C)c3c2C(=NO)CC(C)(C)C3)cc1OC 254490922 KAWXEJCZJCOKMF-UHFFFAOYSA-N 329.400 3.255 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC21OCCO1 2265351309 CRKHVLRITBBEHG-HESXETMVSA-N 348.483 3.264 30 30 EGEC O=C(NC(=O)c1c(F)cccc1F)O/N=C1\CCCc2occc21 172521 KUXIQPWVCLUUBN-UDWIEESQSA-N 334.278 3.165 30 30 EGEC CCCCCCCC1(CC[C@H]2[C@@H](O)C[C@@H]3OC(=O)C[C@H]32)OCCO1 97977851 ATVQZEZXTPHWTH-QZWWFDLISA-N 340.460 3.183 30 30 EGEC in-vitro CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 5768387 DLBQFLWCDFTEQG-OAHLLOKOSA-N 344.363 3.081 30 30 EGEC biogenic CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)NC(=S)N/N=C/c1ccc(O)cc1O 100241738 YAJSTXFZGRWOCX-XHMHNUOFSA-N 347.484 3.111 30 30 EGEC N#Cc1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 155037 BCIHOKPMRPIOFC-UHFFFAOYSA-N 326.299 3.378 30 30 EGEC CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C 137195010 UVOTVQIUSZDLAM-IRZCZHAHSA-N 326.436 3.390 30 30 EGEC CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)NC(=S)N/N=C/c1ccc(O)cc1O 252428318 YAJSTXFZGRWOCX-ZTXKJGFMSA-N 347.484 3.111 30 30 EGEC N#Cc1ccsc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 117179 HPQIMYRZKJSUBR-UHFFFAOYSA-N 348.327 3.319 30 30 EGEC CCCc1cc(=O)[nH]c(/N=C(/N)Nc2cc(Cl)cc(Cl)c2)n1 18165111 MJDWIYISGDQXBL-UHFFFAOYSA-N 340.214 3.088 30 30 EGEC CCN(CC)c1ccc(C(=O)c2cnc(N=CN(C)C)s2)cc1 254307142 FBODAPOHPFTVSK-UHFFFAOYSA-N 330.457 3.442 30 30 EGEC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265352045 ZJNCGYDEFAZZGK-QZTHYJQNSA-N 346.467 3.421 30 30 EGEC Cc1c(C(=O)/C=C/N(C)C)nnn1-c1cccc(Cl)c1Cl 141392 WQMRLZJCAVOOIS-BQYQJAHWSA-N 325.199 3.141 30 30 EGEC COc1cccc(/C=N/N=C/c2cccc(OC)c2OC)c1OC 1694286 VSONEJAMIAKLDP-AYKLPDECSA-N 328.368 3.174 30 30 EGEC O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccccc1Br 163057 KHSPTYRGZYCPIY-CAOOACKPSA-N 348.152 3.369 30 30 EGEC Cn1cc(C(=O)O/N=C/c2ccc(Cl)cc2)c(C(F)(F)F)n1 81705 USFRBPPCMWAORS-NGYBGAFCSA-N 331.681 3.283 30 30 EGEC C=C1COc2c(I)c(-c3ccccc3)nn2C1 725712463 ZOIGHQCCSRMONO-UHFFFAOYSA-N 338.148 3.103 30 30 EGEC CON=CC(=NNc1ccc(OC)cc1)C(=O)c1ccc(F)cc1 254826690 ISUPWLKTTGJUKS-UHFFFAOYSA-N 329.331 3.117 30 30 EGEC N#Cc1c(N)nc2oc3ccc(Cl)cc3c3c(C#N)c(N)nc1c23 20421412 NUXTUNPHSCRTSN-UHFFFAOYSA-N 334.726 3.090 30 30 EGEC CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 118913195 DHQQLMMXRMNZRZ-MNWLJHKSSA-N 342.435 3.034 30 30 EGEC CCCCCCCCCc1ccc(O)c(CN(CCO)CCO)c1 111397385 SRFJBZVWGULNFE-UHFFFAOYSA-N 337.504 3.472 30 30 EGEC N/C(=N\N=C(\S)Nc1ccccc1C(F)(F)F)c1ccccn1 33364772 LLSXZVOEHLHWMQ-UHFFFAOYSA-N 339.346 3.119 30 30 EGEC Cc1ccc(NN=C(C#N)S(=O)(=O)c2cc(C)ccc2F)cc1 1080680515 MYQUUSVFRHKZJP-UHFFFAOYSA-N 331.372 3.165 30 30 EGEC CC(=O)O[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 253497889 NCBJBWZNGJCNQP-HDHSKVTNSA-N 330.424 3.383 30 30 EGEC C#CC(C)(C)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 79199 BSVDRJQKSQWZMM-UHFFFAOYSA-N 326.632 3.337 30 30 EGEC N#C/C(=N\Nc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 165988 HVZJIRSUEDKKGG-XMHGGMMESA-N 337.763 3.202 30 30 EGEC C/C(=N\C(C)C)c1cc2c(OC[C@@H](O)CNC(C)C)cccc2o1 5455646 AOPSHWJHVZBSED-HBBMIWKISA-N 332.444 3.388 30 30 EGEC C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C 3815417 MTMZZIPTQITGCY-OLGWUGKESA-N 326.436 3.238 30 30 EGEC in-man O=S(=O)(NN=Cc1ccc(Cl)cc1Cl)c1ccccc1 254532520 GXHCURFFVDKZPK-UHFFFAOYSA-N 329.208 3.306 30 30 EGEC Cn1ncc(C(=O)O/N=C/c2c(F)cccc2Cl)c1-n1cccc1 117029 PTPOMOGBHQFUFZ-KEBDBYFISA-N 346.749 3.194 30 30 EGEC COC(=O)c1cccc(CO/N=C(\C)c2ccc(OC)c(OC)c2)c1 168386 KUOLWWAIFRVNLU-DEDYPNTBSA-N 343.379 3.431 30 30 EGEC CON=C1C[C@H](C)Cc2c1c(-c1ccc(OC)c(OC)c1)nn2C 1080675649 SVAIKXZNZGDSLC-NSHDSACASA-N 329.400 3.037 30 30 EGEC CC(C)(C)OC(=O)N1CCC(N(CCC#N)Cc2cccnc2)CC1 15042400 GIGMQKRXZGZYGT-UHFFFAOYSA-N 344.459 3.197 30 30 EGEC CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])s2)cc1 4382612 ZEBDBGLFOZJSSZ-UHFFFAOYSA-N 347.396 3.431 30 30 EGEC C=CCc1c(Cl)ncnc1Nc1ccc(S(C)(=O)=O)cc1F 66055034 MSWROQLLAKFZOP-UHFFFAOYSA-N 341.795 3.145 30 30 EGEC C/C(Cn1c(=O)oc2ccccc21)=N\OC(=O)c1ccc(Cl)cc1 4710048 OWLRXHAMOLXAEO-YBFXNURJSA-N 344.754 3.481 30 30 EGEC COc1ccc(-c2n[nH]cc2/C=N/Nc2cnc3ccccc3n2)cc1 4338021 PZKGBGMDQHTTQO-UFFVCSGVSA-N 344.378 3.475 30 30 EGEC COC(=O)c1ccccc1Sc1nc2sccn2c1C=NO 254714502 KFTJKVYLDYQBGJ-UHFFFAOYSA-N 333.394 3.142 30 30 EGEC N#Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)cc1 128462 GHKLAVSBFYZSKO-UHFFFAOYSA-N 343.789 3.313 30 30 EGEC CCCCCCCCCC(=O)OC[C@H](COC(C)=O)OC(C)=O 85480127 IFKLBBIPFXRVBR-INIZCTEOSA-N 330.421 3.165 30 30 EGEC COc1ccc(S(=O)(=O)ON=C2CCCc3ccccc32)cc1 254849046 MNNUHJVFCRWHII-UHFFFAOYSA-N 331.393 3.141 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CC[C@@H]2O 2265351980 WEWVYINRZGBTMV-RPTOQFLXSA-N 348.483 3.264 30 30 EGEC CC(C)(O)[C@@H]1Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 5962396 ZRPXWNBCRBPVHB-YXOJNZSOSA-N 340.375 3.068 30 30 EGEC biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@H]1CC[C@H]2O 2265351983 WEWVYINRZGBTMV-WZGMOTEBSA-N 348.483 3.264 30 30 EGEC CC1(C)OB(c2cccc(-c3noc(C(F)(F)F)n3)c2)OC1(C)C 2265384477 IUISYAQZBHUNNK-UHFFFAOYSA-N 340.110 3.055 30 30 EGEC CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265352044 ZJNCGYDEFAZZGK-PBMTWRFSSA-N 346.467 3.421 30 30 EGEC COc1cc(C(=O)N(CCC#N)C2CCCCC2)cc(OC)c1OC 3179745 LUFHLUOJTAIELC-UHFFFAOYSA-N 346.427 3.401 30 30 EGEC Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccc(Cl)c(Cl)c1 141888 IDPQRNLKAGEUAW-VOTSOKGWSA-N 325.199 3.141 30 30 EGEC CN(C)C=Nc1nc2nccc(C=Cc3ccc(Cl)cc3)n2n1 2265276256 CPPQUEYLHSJSAD-UHFFFAOYSA-N 326.791 3.170 30 30 EGEC O=S(=O)(CCO/N=C/c1cccs1)c1ccc(Cl)cc1 4344695 FWFVBCAQLOLJRE-XNTDXEJSSA-N 329.830 3.226 30 30 EGEC Cc1ccc(NC(=S)[C@@H](C#N)C(=O)N2CCC(C)CC2)c(C)c1 143794 QQEXNSMTAVNNKJ-OAHLLOKOSA-N 329.469 3.441 30 30 EGEC Cc1ccnc(OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 202514778 LLGUESGILKOUCR-UHFFFAOYSA-N 325.217 3.268 30 30 EGEC Cc1nc(/C(N)=N/OC(=O)c2ccccc2Cl)c(C(F)(F)F)o1 13658851 XSISUOFEWZODMR-UHFFFAOYSA-N 347.680 3.133 30 30 EGEC C=CC[C@H]1C(=O)N(S(=O)(=O)c2ccc(Cl)cc2)N=C1CCC 90266 SVIWBBKAZYOHTD-CYBMUJFWSA-N 340.832 3.219 30 30 EGEC CS/C(=N/S(=O)(=O)c1ccccc1)NCCSC(C)(C)C 4693387 BWMYHZMJUBGVNI-UHFFFAOYSA-N 346.543 3.216 30 30 EGEC CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2 1774020897 XGYIJGDJXHHLNZ-UHFFFAOYSA-N 345.351 3.022 30 30 EGEC COC(=O)/C(=C/c1c(C)cc(C#N)cc1C)NC(=O)OC(C)(C)C 504647314 OBLUTYWFQWHZGN-DHDCSXOGSA-N 330.384 3.214 30 30 EGEC C=CCOc1cc(C(F)(F)F)ccc1C(=O)NCCN(CC)CC 1843033 NPORGATXHNRFGX-UHFFFAOYSA-N 344.377 3.342 30 30 EGEC in-man CN(C)C=Nc1nc(-c2ccc(Cl)cc2)c(C#N)c(C#N)c1C#N 254440794 JNWYISOZCLFFRU-UHFFFAOYSA-N 334.770 3.238 30 30 EGEC N#C/C(=N\Nc1ccc(Cl)cc1)S(=O)(=O)c1ccsc1 109379 IYPOSODIQIFIMQ-FOWTUZBSSA-N 325.802 3.124 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CC[C@@H]2O 2265351979 WEWVYINRZGBTMV-QQABYJESSA-N 348.483 3.264 30 30 EGEC Cc1ccccc1NC(=O)N1CCCN(c2ccc(C#N)cn2)CC1 19924738 MLXCIQDWCLTVTE-UHFFFAOYSA-N 335.411 3.006 30 30 EGEC CN(C)C=C1C(=O)C[C@H](C=Cc2ccccc2)N(C(C)(C)C)C1=O 2265279227 QIUMRZIKBOGRSZ-INIZCTEOSA-N 326.440 3.114 30 30 EGEC C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(C(C)(C)C)C1=O 1042735 FPZTUGCFLQJPJB-QDXIPUJNSA-N 334.401 3.047 30 30 EGEC C[C@H](O)C[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1 95921577 HPXCJXHFGHRRIS-PWIZWCRZSA-N 328.408 3.127 30 30 EGEC C=CCc1c(C)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O 17861848 DDKAHKOMESBISW-UHFFFAOYSA-N 334.828 3.435 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45C[C@@H](O)CC[C@@]35C)[C@H]1CCC21OCCO1 2265351311 CRKHVLRITBBEHG-IAPTUPAJSA-N 348.483 3.264 30 30 EGEC O=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(Cl)cc1 154432 FIKYQBIHPGNLPS-UFFVCSGVSA-N 349.781 3.118 30 30 EGEC COC(=O)c1sccc1NC=C(C(C)=O)C(=O)Nc1ccccc1 2265272016 FTXDCQJWDLUMLW-UHFFFAOYSA-N 344.392 3.058 30 30 EGEC CC(C)(O)[C@H]1Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 5962408 ZRPXWNBCRBPVHB-QKYXPGDISA-N 340.375 3.068 30 30 EGEC biogenic CON=Cc1ccc(Oc2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1 254495476 WTVHIFHGSMIRTR-UHFFFAOYSA-N 329.312 3.326 30 30 EGEC C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC 96030899 RFOBDGUKWSBLIQ-RMOLCFGFSA-N 326.436 3.062 30 30 EGEC CCN(CC)c1ccc(NC2=CC(=NC(C)=O)C(=O)C=C2)c(C)c1 256640624 MOACBAHIRVMBNL-UHFFFAOYSA-N 325.412 3.263 30 30 EGEC COc1ccc(C(=O)/C=C2\SC(=O)C(=O)N2c2ccccc2)cc1 3129014 HSJFHDXLWIVZLK-WJDWOHSUSA-N 339.372 3.026 30 30 EGEC COC(=O)c1ccc(CO/N=C(\N)c2ccc(C(C)(C)C)cc2)o1 4389669 YKPFNYGASDNXII-UHFFFAOYSA-N 330.384 3.201 30 30 EGEC CC(=O)NOC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 138961 FUSZKFJBYDWASA-UHFFFAOYSA-N 329.139 3.165 30 30 EGEC CCOC(=O)c1csc(N/N=C2\CCCc3cc(OC)ccc32)n1 4323946 FOIMTAHKFZCRRU-XMHGGMMESA-N 345.424 3.481 30 30 EGEC COc1cccc(NC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)c1 302404009 WSGSEVUIMHWJAL-UHFFFAOYSA-N 331.416 3.400 30 30 EGEC O=C(C=NNc1ncc(C(F)(F)F)cc1Cl)c1ccccn1 725274003 YMZYHDROAAZMAJ-UHFFFAOYSA-N 328.681 3.429 30 30 EGEC N/C(=N\OC(=O)Nc1ccccc1)c1ccc(OC(F)(F)F)cc1 4394503 PGNHQVUYEKJZKQ-UHFFFAOYSA-N 339.273 3.454 30 30 EGEC N#Cc1cc(Br)cc(I)c1F 575688714 NYXQOIBMMREITL-UHFFFAOYSA-N 325.906 3.064 30 30 EGEC O=[N+]([O-])c1ccc(S(=O)(=O)OC2C3CC4CC(C3)CC2C4)cc1 3096605 STPBOYGFTBNSSB-UHFFFAOYSA-N 337.397 3.125 30 30 EGEC FC(F)(F)c1cc(C#CCN2CCOCC2)cc(C(F)(F)F)c1 20414157 LYADXBVKQSXFMR-UHFFFAOYSA-N 337.263 3.408 30 30 EGEC CN(C)/C=N/S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4323043 NAQRSUPAXTYLEH-NGYBGAFCSA-N 348.268 3.003 30 30 EGEC CN(C)C=C1C(=O)C[C@@H](C=Cc2ccccc2)N(C(C)(C)C)C1=O 2265279228 QIUMRZIKBOGRSZ-MRXNPFEDSA-N 326.440 3.114 30 30 EGEC CN(C)c1ccnc(-n2cccc2C=NOCc2ccccc2)c1C#N 254518402 NGYJEQSGNYFJIF-UHFFFAOYSA-N 345.406 3.361 30 30 EGEC N/C(=N\OC(=O)c1c(F)cccc1F)c1cccc(-n2cccc2)c1 4299909 SXINKFYGHVFZRA-UHFFFAOYSA-N 341.317 3.233 30 30 EGEC CCOC(=O)c1sc(SC)c2c1CC/C(=C\N(C)C)C2=O 125468 UQVURMRMORURAI-CMDGGOBGSA-N 325.455 3.221 30 30 EGEC CCOC(=O)c1cncc(C#CCOC(=O)c2ccc(Cl)cc2)c1 3125910 MQQHISMQECWMIJ-UHFFFAOYSA-N 343.766 3.120 30 30 EGEC CCCCCCCC[C@H]1COCCOCCOCCOCCO1 111891241 SPXNAQKEKSAVLD-SFHVURJKSA-N 332.481 3.202 30 30 EGEC CSC(=N\N=C(/C)c1ccc(Br)cc1)/N=C/N(C)C 95747990 ZVFBGKJLSGQLKE-XRFWRAAFSA-N 341.278 3.482 30 30 EGEC C=C(C)COc1ccccc1C(=O)NCc1nc(CC(C)C)no1 55325583 RSRGYSVAHFRWML-UHFFFAOYSA-N 329.400 3.153 30 30 EGEC O=C1C[C@@H](N2CCN(c3ccccc3)CC2)C=C1Nc1ccccc1 129193 VISHHYYCIMOGJH-IBGZPJMESA-N 333.435 3.146 30 30 EGEC COc1cccc(/C=N/N=C(/S)NCCc2ccccc2)c1OC 171896 WKQQZDFBNJSZSM-DEDYPNTBSA-N 343.452 3.156 30 30 EGEC CC(=NOC(=O)N(C)C)c1ncc(C(F)(F)F)cc1N1CCCC1 254705875 HLSNVXOKIOZENK-UHFFFAOYSA-N 344.337 3.123 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC21OCCO1 2265351307 CRKHVLRITBBEHG-CWBOUKHSSA-N 348.483 3.264 30 30 EGEC CN(C)C=Nc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cn1 254751942 PHEKNLFVOLMIKW-UHFFFAOYSA-N 329.713 3.432 30 30 EGEC CCCCCCCCCCCC(=O)OCC12COCN1COC2 100302655 QRHOVIGWDUTIHK-UHFFFAOYSA-N 327.465 3.467 30 30 EGEC CC(C)(C)OC(=O)Nc1ccc(C#N)cc1B1OC(C)(C)C(C)(C)O1 307600712 RIEWRRBWEQBCKO-UHFFFAOYSA-N 344.220 3.204 30 30 EGEC N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1csc([N+](=O)[O-])c1 4323486 XXKWFJVXSGVNRV-UHFFFAOYSA-N 340.748 3.179 30 30 EGEC Cn1ncc(NC(=O)O/N=C/c2ccccc2Cl)c1-n1cccc1 80705 IMXPEWSBYHXARL-VXLYETTFSA-N 343.774 3.447 30 30 EGEC N#Cc1ccccc1NC=Cc1nccc2c1cnc1c(C#N)cnn12 2265278820 WQLYBORTYSSFMO-UHFFFAOYSA-N 337.346 3.104 30 30 EGEC CC(=O)O[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 253497887 NCBJBWZNGJCNQP-FPPGBKCQSA-N 330.424 3.383 30 30 EGEC N#CC(C#N)=NNc1cc(C(F)(F)F)ccc1OCC(F)(F)F 110325 PBBJKSIIODQGSY-UHFFFAOYSA-N 336.195 3.462 30 30 EGEC C/C(=N\C(C)C)c1cc2c(OC[C@H](O)CNC(C)C)cccc2o1 5423806 AOPSHWJHVZBSED-HFITWMCCSA-N 332.444 3.388 30 30 EGEC CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(C(F)(F)F)cc1 4336906 VZELAHZPNAXDJW-UFWORHAWSA-N 340.305 3.360 30 30 EGEC CN(C)C=NC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 3069935 CYXZHEBXLGRQGU-UHFFFAOYSA-N 338.194 3.283 30 30 EGEC COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=NO)cc1OC 254625279 OLKGIAOPSJGRSR-UHFFFAOYSA-N 333.347 3.368 30 30 EGEC CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 215475877 ZJNCGYDEFAZZGK-SXWHVLJBSA-N 346.467 3.421 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC21OCCO1 2265351310 CRKHVLRITBBEHG-HXCJBJRFSA-N 348.483 3.264 30 30 EGEC O=C1CC/C(=N\Nc2ccc(Br)cc2)c2ncccc2N1 35644028 AEELCBKXLYOXEY-DEDYPNTBSA-N 345.200 3.393 30 30 EGEC in-vitro O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OC(F)(F)F)nc1 4363156 UZJSEHTZYXWPKD-CNHKJKLMSA-N 326.234 3.334 30 30 EGEC COC(=O)c1sccc1N/N=C(/C#N)C(=O)c1ccc(Cl)cc1 125826 FTDXTUNKWUAXOV-UNOMPAQXSA-N 347.783 3.362 30 30 EGEC C=C(C)C(=O)OC[C@@H](O)CNc1ccc(Nc2ccccc2)cc1 113119563 JYSSGQITKNFRQE-SFHVURJKSA-N 326.396 3.322 30 30 EGEC C/C(=N\OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)c(F)c1 4300468 HYKZCWNDJWQHDN-WOJGMQOQSA-N 325.336 3.403 30 30 EGEC N#Cc1coc2c(Br)cc(Br)cc2c1=O 141743684 UUZFYVAPBJIRPF-UHFFFAOYSA-N 328.947 3.190 30 30 EGEC N#Cc1ccc(SCCOC(=O)c2cccs2)c([N+](=O)[O-])c1 3125916 PYDZTAXDIRFJDZ-UHFFFAOYSA-N 334.378 3.477 30 30 EGEC CCCCCCCCCCCC(=O)N(CCO)CCOC(C)=O 141697852 XXONIUDZFGBHDY-UHFFFAOYSA-N 329.481 3.291 30 30 EGEC CCOC(=O)c1ccc(NC(=S)NCc2ccc(C#N)cc2)cc1 97737 PZECZUUDSVFHOO-UHFFFAOYSA-N 339.420 3.222 30 30 EGEC O=C(C=Cc1ccc(C(=O)N2CCOCC2)cc1)c1ccc(F)cc1 2265279795 WPTVYLJSFUQEDK-UHFFFAOYSA-N 339.366 3.194 30 30 EGEC COc1cccc2c1C[C@H](OS(=O)(=O)c1ccc(C)cc1)CC2 208497303 NQOBDNDHZZOMJF-OAHLLOKOSA-N 332.421 3.266 30 30 EGEC CCCCCCCCCCCC(=O)OCCOCCOCCO 100302699 JPFNYQCURDHMDY-UHFFFAOYSA-N 332.481 3.476 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC4(CC[C@]35C)OCCO4)[C@@H]1CC[C@H]2O 2265351978 WEWVYINRZGBTMV-MLXFJDLOSA-N 348.483 3.264 30 30 EGEC CC(=O)O[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2265352172 UKUUABXIPHZRPY-FUXBONGJSA-N 346.467 3.421 30 30 EGEC CN1N=C(Nc2ccccc2Cl)/C(=N\Nc2ccccc2)C1=O 172572 QMTAMRAAABDQDZ-XSFVSMFZSA-N 327.775 3.006 30 30 EGEC CCO/C=N/c1c(C(=O)OCC)sc2nc(SC)ncc12 3046815 VXVCPMXRHNVEQB-VIZOYTHASA-N 325.415 3.286 30 30 EGEC O=C(O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)=C2O 34273488 JBBOTEFHSNYTCP-UHFFFAOYSA-N 333.299 3.261 30 30 EGEC CN(CCOC(=O)Nc1cccc(Cl)c1)c1ccc(C#N)cn1 20230187 ZHDLJQKKXVMMDP-UHFFFAOYSA-N 330.775 3.292 30 30 EGEC Cc1cc(C)cc(O[C@H](C)c2ccnc3nc(N=CN(C)C)nn23)c1 254710089 HISMRUWQMRIUPQ-CQSZACIVSA-N 338.415 3.103 30 30 EGEC CC(=O)C(=CNc1ccc(Oc2cncc(Cl)c2)nc1)C(C)=O 93203 DPPBVYIIUGUYAT-UHFFFAOYSA-N 331.759 3.396 30 30 EGEC CCOc1c(O)ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)C)nc12 39124349 AXRSAQXAFXMRCC-UHFFFAOYSA-N 349.390 3.485 30 30 EGEC CC(=O)O[C@@H]1CC[C@@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265352175 UKUUABXIPHZRPY-VAOHTGRUSA-N 346.467 3.421 30 30 EGEC N#CCCN(CCc1ccccn1)C(=O)Nc1ccc2c(c1)CCO2 4307714 MWUZXBOORABBQL-UHFFFAOYSA-N 336.395 3.007 30 30 EGEC C=CCn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1 154445 IAFFBDFMFKTTTF-UHFFFAOYSA-N 331.426 3.469 30 30 EGEC CCCCCCCCCCCC[C@H](O)CN(CCO)CCC(=O)O 111887335 UNQIFGWGEAIJPF-SFHVURJKSA-N 345.524 3.427 30 30 EGEC C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CC4(CC[C@]35C)OCCO4)[C@H]1CC[C@@H]2O 2265351973 WEWVYINRZGBTMV-FFZKVQJXSA-N 348.483 3.264 30 30 EGEC CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2265352174 UKUUABXIPHZRPY-NXBHNYGBSA-N 346.467 3.421 30 30 EGEC CON=C(CN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1 254611167 SCOKCLHDACHVAZ-UHFFFAOYSA-N 345.393 3.138 30 30 EGEC CON=C1C[C@@H](C)Cc2c1c(-c1ccc(OC)c(OC)c1)nn2C 1080675648 SVAIKXZNZGDSLC-LLVKDONJSA-N 329.400 3.037 30 30 EGEC O=[N+]([O-])c1cccc(C=Nn2c(S)nnc2-c2cccs2)c1 254765115 TZATXLFKOOWMKD-UHFFFAOYSA-N 331.382 3.086 30 30 EGEC N=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(Cl)cc1 154527 FCDMMGWXPNVNDB-KFWYMYOLSA-N 348.797 3.237 30 30 EGEC CON=C(CSc1ccccc1OC)c1sc2ncnn2c1C 254397483 FPUYDHUZOKIZNU-UHFFFAOYSA-N 348.453 3.251 30 30 EGEC COc1ccc(C/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 3138562 BDWTVWLGAUPEAW-UDWIEESQSA-N 345.395 3.349 30 30 EGEC O=C(O)c1ccccc1SC/C(=N\O)c1ccc([N+](=O)[O-])cc1 4693489 AGTBVLFTNFMDTG-DTQAZKPQSA-N 332.337 3.264 30 30 EGEC Cc1ccc(/C(N)=N/OC(=O)c2sc(C)nc2C(F)(F)F)cc1 13469877 HIENCUXKVUEWIB-UHFFFAOYSA-N 343.330 3.256 30 30 EGEC CN(C)c1ccc([C@H]2CC(=O)C=C(NCCc3ccccn3)C2)cc1 19924690 ZHGDJOJHOFTWSZ-QGZVFWFLSA-N 335.451 3.310 30 30 EGEC COc1c([C@H](CC=C(C)C)OC(C)=O)cc(O)c2c1C(=O)C=CC2=O 1531758 SCIUCADXFKAPEB-INIZCTEOSA-N 344.363 3.297 30 30 EGEC biogenic,in-vitro C=C[C@@H]1C[N@@+]2([O-])CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 604970809 WVDIZKMXQMCCAA-PMBDJKHCSA-N 340.423 3.186 30 30 EGEC CC1=C(OS(=O)(=O)c2cc(Cl)sc2Cl)C(=O)CC1 2146566 PSBLVTYHJKDYFA-UHFFFAOYSA-N 327.210 3.397 30 30 EGEC Cc1cc(NC(=S)N/N=C/c2cccnc2)ccc1Br 12368583 PQFVHEDUSRHPRZ-RQZCQDPDSA-N 349.257 3.473 30 30 EGEC COc1ccnc(Oc2ccc(Cl)cc2)c1C(=O)N=CN(C)C 2265279293 JHWLFFKLJMAWEI-UHFFFAOYSA-N 333.775 3.266 30 30 EGEC